{ "report": { "version": "0.1.0", "kind": "reusable_family_development_pilot", "seed": "geobench-family-v1", "attempted": 317, "passed": 316, "failures": [ { "id": "FA-CONF-7063-max_dipole", "family": "conformer_target_selection", "stage": "construct/verify", "reason": "No four-candidate set with a unique best above the margin" } ], "model_calls": 0, "catalog_admitted": 0, "human_review": "pending", "by_family": { "named_bond_angle": { "passed": 4, "shortcut_hits": { "always_smallest": 0, "always_second": 1, "always_third": 1, "always_largest": 2, "mirror_pair_cue": 0 }, "attempted": 4 }, "backbone_torsion": { "passed": 7, "shortcut_hits": { "always_smallest": 2, "always_second": 4, "always_third": 0, "always_largest": 1, "mirror_pair_cue": 3 }, "attempted": 7 }, "force_path_derivative": { "passed": 5, "shortcut_hits": { "always_smallest": 2, "always_second": 1, "always_third": 1, "always_largest": 1, "mirror_pair_cue": 1 }, "attempted": 5 }, "kinematic_extinction": { "passed": 8, 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"0f8c4dc2e7055aac289b347dd2f8a5f725061f8ac3f889161261a937f0d0a974", "tools/recompute_materials_batch.py": "df46676f8635db858bf9e9ab7a0b7613e580863306ca987f4ffbc19e7e9446e7", "tools/recompute_materials_batch2.py": "a0b89a83839d530170a497e5225e04cb97cb31a2126231f8297e0b5a220dd7dc" }, "difficulty_note": "程序通过只说明四项已核验且唯一正确；难度、迷惑性与科学意义仍需人工审核与模型实验。", "limits": "开发试跑，不计入题库；模板与来源选择待人工审核。" }, "registry": { "version": "0.2.0", "updated": "2026-09-24", "basis": "Meeting 5; three stages, type-based reuse, deterministic instance checks and semantic sampling. v0.2 turns the registry into the task-family coverage master table (single source of truth); docs/data/task-coverage.json is exported from it.", "axes": { "ability": [ "perception", "inference", "design" ], "domains": [ "quantum", "chemistry", "materials", "biology" ], "scale_cells_nm": [ "0.1-1", "1-10", "10-100", "100-1000" ], "status": { "implemented": "数值模板 + 四选一均已接通并有真实试跑", "pilot": "新族函数已实现，2–4 份真实输入试跑，待人工审核", "existing_legacy": "旧题与计算器存在，尚未迁入统一族接口", "rebuild_needed": "旧题几何非必要或需重建，暂不扩量", "planned": "已定义路线，尚无实现", "blocked": "缺评价器或证据，暂不开放" } }, "templates": [ { "id": "global_extent", "name": "全局最大间距", "ability": "perception", "status": "implemented", "priority": 9, "concept": "有限点集的整体尺度：所有点对中的最大欧氏距离。", "domains": [ "quantum", "materials", "chemistry", "biology" ], "output": "numeric", "output_forms": [ "numeric", "choice" ], "question": "For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Return only one value rounded to four decimal places and unit angstrom.", "principle": "Dmax = max(i 0.05 Å。 v0.3.0：radius_as_extent 迷惑程度调为 2（混淆两种尺寸量），否则答案永远不能在 D（探针 runs/enum-v20）。", "engine_families": [ "extent_choice_v2" ], "legacy_families": [ "global_extent", "periodic_global_extent", "protein_global_extent" ], "legacy_qa": [ "QNP007", "QNP008", "QNP009", "MNP006", "MNP007", "MNP010", "CNP007", "CNP008", "CNP009", "BNP001" ], "code": [ "template_engine.py", "choice_engine.py", "task_families/extent_choice.py", "checkers/families.py" ], "tests": [ "tests/test_template_engine.py", "tests/test_choice_engine.py", "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "专用试跑覆盖 M0/M1/M4/M5/M6 的等价检查；未走旧 pipeline。", "validation": "逐对欧氏距离最大值；另行读取原始十进制坐标复算。原题给出的数值另外比较，不用于生成新答案。", "limits": "仅有限点集范围，不等于晶粒尺寸或孔径；周期晶胞内点集的值依赖表示。并列极值不影响单数值评分。", "gap": "已足量；本轮不再扩量，只改进干扰项。", "template_review": "题型已做本轮 AI 方法审读，尚待人工确认；程序检查不能证明科学意义与数据来源正确。", "independent_checker": "checkers/families.py:extent" }, { "id": "equal_weight_rg", "name": "等权回转半径", "ability": "perception", "status": "implemented", "priority": 9, "concept": "点集相对质心的均方根距离，衡量整体紧凑度。", "domains": [ "quantum", "chemistry", "biology" ], "output": "numeric", "output_forms": [ "numeric", "choice" ], "question": "Compute the equal-weight radius of gyration of all supplied sites: Rg = sqrt(sum_i ||ri-centroid||^2 / N). Return only one value rounded to four decimal places and unit angstrom. Do not use mass weights.", "principle": "质心法生成答案；用 Rg² = sum(i 0.05 Å（与 global_extent 相同）。 v0.3.0：点对公式漏 1/2（约 √2·Rg）与“最大中心距当半径”迷惑程度调为 2，否则答案不能在 A/B。", "engine_families": [ "extent_choice_v2" ], "legacy_families": [ "radius_of_gyration", "protein_geometric_gyration" ], "legacy_qa": [ "QNP010", "QNP011", "CNP011", "BNP002" ], "code": [ "template_engine.py", "choice_engine.py", "task_families/extent_choice.py", "checkers/families.py" ], "tests": [ "tests/test_template_engine.py", "tests/test_choice_engine.py", "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "专用试跑覆盖 M0/M1/M4/M5/M6 的等价检查；未走旧 pipeline（与 global_extent 相同）。", "validation": "质心公式与成对距离恒等式交叉检查；在多个结构上复用相同代码。", "limits": "不是质量加权或实测 SAXS Rg；不能据此断言折叠稳定性。", "gap": "已足量；本轮不再扩量。", "template_review": "题型已做本轮 AI 方法审读，尚待人工确认；程序检查不能证明科学意义与数据来源正确。", "independent_checker": "checkers/families.py:extent" }, { "id": "named_bond_angle", "name": "命名化学键角", "ability": "perception", "status": "pilot", "priority": 1, "concept": "指定化学连接（如糖苷桥氧 C–O–C、芳环内角、甲醚键角）在给定构象中的键角；原子身份由连接关系确认，不是任意行号。", "domains": [ "chemistry" ], "output": "choice", "output_forms": [ "numeric", "choice" ], "inputs": "完整 XYZ（Å）、三个命名原子及行号、连接描述。", "physical_conditions": "单一给定构象，不优化。", "input_scale": "整个分子最大间距（1–2 nm 宿主）", "reasoning_scale": "三原子两两最大间距（约 0.24 nm）", "scale_cells": [ "0.1-1" ], "scale_limits": "局部几何；结论只对该构象成立。", "source_basis": "SAMPL9 宿主结构（PDB CONECT 确认连接）", "answer_method": "acos 向量夹角；atan2 实现复核；共价半径规则确认顶点与两端成键。", "distractor_mechanisms": [ "idealized_value", "other_neighbor", "angle_at_adjacent_atom", "supplement", "triangle_angle_at_first_atom" ], "four_choice_validation": "与正确值 > 1.5°，干扰项之间 > 0.5°；升序排列，秩按批次平衡；易排除项每个计 4 个秩差惩罚。 2026-10-06：枚举实例的题干改用化学命名（task_families/chem_names.py）——按价态与登记的总电荷求键级（单 / 双 / 芳香 / 离域），按键级、邻接与氢数给出原子的官能团角色（如“硫脲碳 (C=S)”“磺酰氧 (S=O)”“铵氮 (NH3+)”），认不出的原子不出题；36 个分子的全部重原子都能命名。", "engine_families": [ "named_bond_angle" ], "legacy_families": [ "specified_local_angle", "ring_internal_angle", "methyl_ether_local_geometry", "nearest_neighbor_angle" ], "legacy_qa": [ "CNP001", "CNP002", "CNP005", "CNP006", "QNP005" ], "code": [ "task_families/local_geometry.py", "task_families/kit.py", "checkers/families.py", "task_families/chem_names.py", "enumerators.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py", "tests/test_chem_names.py" ], "builder_modules": "M0 范围、M1 输入哈希、M3 族契约、M4 构造、M5 四项核验、M6 分包（族引擎内等价实现）。", "principle": "θ = arccos(u·v/|u||v|)，u、v 为顶点指向两端原子的键矢量。", "validation": "两种实现一致；四个选项逐一核验。", "limits": "键角接近理想值时难以构造足够分散的高迷惑干扰项（DMBCD 实例仍含一个易排除项）。", "gap": "局部距离（二硫键、氢键给体–受体）尚未迁入同一接口；下一步复用同一 kit。", "template_review": "本轮新建，待人工审核。", "independent_checker": "checkers/families.py:named_bond_angle" }, { "id": "backbone_torsion", "name": "蛋白主链二面角 φ/ψ", "ability": "perception", "status": "pilot", "priority": 1, "concept": "Ramachandran 主链扭转角；符号区分手性（左/右手构象），需要按 IUPAC 约定定向计算。", "domains": [ "biology" ], "output": "choice", "output_forms": [ "numeric", "choice" ], "inputs": "PDB 连续三残基 ATOM 片段（坐标不改）、残基编号与扭转角定义。", "physical_conditions": "晶体结构单一模型，无替代构象。", "input_scale": "三残基片段最大间距（约 1 nm）", "reasoning_scale": "二面角首末原子间距（约 0.3 nm）", "scale_cells": [ "0.1-1" ], "scale_limits": "接近 ±180° 的值因舍入歧义被拒绝。", "source_basis": "RCSB PDB 晶体结构（1CRN、1UBQ、6LYZ）", "answer_method": "法向量 atan2 与投影 atan2 两种实现；检查链连续（C–N ≤ 1.5 Å）与替代构象。", "distractor_mechanisms": [ "opposite_sign", "other_backbone_torsion", "neighbor_residue_same_torsion", "peptide_omega", "unsigned_plane_angle", "backbone_bond_angle" ], "four_choice_validation": "按 360° 周期计算间隔；与正确值 > 5°；升序排列。 v0.2.0：角度是周期量，选项按圆周递增排列，起点由批次目标位置决定（题干说明）；固定从 −180° 排序时，大多数主链二面角为负，正确项集中在 A/B（枚举探针 runs/enum-v12）。“法向量夹角丢失符号”迷惑程度调为 2。", "engine_families": [ "backbone_torsion" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/local_geometry.py", "task_families/kit.py", "checkers/families.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "同 named_bond_angle。", "principle": "IUPAC 二面角：沿中心键从第二原子看向第三原子，前键顺时针转到后键为正。", "validation": "两种实现一致；周期间隔检查；四项逐一核验。", "limits": "反号干扰项形成 ± 配对线索（本批 3/3），需人工判断是否保留。", "gap": "尚无立体构型（R/S、顺反）题型；建议按会议 2 的感知→推断→设计梯子继续。", "template_review": "本轮新建，待人工审核。", "independent_checker": "checkers/families.py:backbone_torsion" }, { "id": "named_bond_distance", "name": "命名局部距离", "ability": "perception", "status": "pilot", "priority": 1, "concept": "指定化学实体之间的键长：磺酰 S=O、芳环 C–Cl、末端 N–N、C–NH2、二硫键 SG–SG；原子由行号或 PDB 原子名加化学描述指定，并由成键规则确认。", "domains": [ "quantum", "biology", "chemistry" ], "output": "choice", "output_forms": [ "numeric", "choice" ], "inputs": "XYZ（按行号命名）或 PDB 片段（含 SSBOND 记录与两个残基的 ATOM 行）。", "physical_conditions": "单一构象：QM7-X 的 DFTB3+MBD 优化几何，或晶体结构中的主构象；不考虑热振动与零点运动。", "input_scale": "整个结构", "reasoning_scale": "两原子距离（0.1–0.5 nm）", "scale_cells": [ "0.1-1" ], "scale_limits": "单一距离不能独立判定成键状态。", "source_basis": "PDB、SAMPL9、QM7-X", "answer_method": "欧氏距离（浮点与 Decimal 两种实现）；共价半径规则确认成键。", "distractor_mechanisms": [ "other_bond_same_atom", "typical_value", "covalent_radii_sum", "nearest_nonbonded_same_element", "bohr_units", "one_bond_too_far" ], "four_choice_validation": "与正确值 > 0.02 Å，干扰项之间 > 0.01 Å；升序排列，秩按批次轮换。 2026-10-04 枚举探针：新增“多数了一根键”（1–3 距离）；枚举实例设 strict_rank，目标答案位置不可达时拒绝出题而不是退到最近位置。 2026-10-06：枚举实例的题干改用化学命名（task_families/chem_names.py）——按价态与登记的总电荷求键级（单 / 双 / 芳香 / 离域），按键级、邻接与氢数给出原子的官能团角色（如“硫脲碳 (C=S)”“磺酰氧 (S=O)”“铵氮 (NH3+)”），认不出的原子不出题；36 个分子的全部重原子都能命名。", "engine_families": [ "named_bond_distance" ], "legacy_families": [ "disulfide_bond_length", "carboxylate_bond_metric", "donor_acceptor_distance", "shortest_element_pair_distance", "closest_interchain_contact", "watson_crick_hbond_geometry" ], "legacy_qa": [ "BNP007", "BNP008", "BNP010", "CNP003", "HBP001", "QNP002", "QNP003", "QNP004", "QNP006", "CNP010", "BNP012" ], "code": [ "task_families/local_geometry.py", "checkers/migrated.py", "task_families/chem_names.py", "enumerators.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py", "tests/test_chem_names.py" ], "builder_modules": "族引擎内等价实现；旧 QNP002–004/006、BNP007 由新版取代（supersede）。", "principle": "两原子笛卡尔坐标的欧氏距离；用共价半径规则确认所问两原子确实成键。", "validation": "独立检查器（checkers/migrated.py:named_bond_distance）按题干点名的原子（PDB 原子名或 XYZ 行号）从附件取坐标，用 Decimal 重算距离，并用自己的共价半径规则确认成键；PDB 片段须与源文件逐字一致，二硫键题核对 SSBOND 记录，XYZ 核对元素与源文件哈希。", "limits": "QNP002–006 需说明元素对选择的化学意义（待小修）。", "gap": "氢键给体–受体、链间接触等非键距离尚未迁移。", "template_review": "本轮迁移新建，待人工审核。", "independent_checker": "checkers/migrated.py:named_bond_distance" }, { "id": "coordination_shell", "name": "配位壳层", "ability": "perception", "status": "pilot", "priority": 1, "concept": "无限周期晶体中，指定中心周围某一物种的最近壳层（个数与距离）；包括网络节点层面的壳层（SALEM-2 的 Zn–Zn 四连接、MOF-5 μ4-O 节点的六连接）。", "domains": [ "materials" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "常规晶胞全部原子分数坐标表 + 晶胞参数（立方只给 a，其他晶系给 a、b、c、α、β、γ）；中心原子的分数坐标与伙伴物种描述。", "physical_conditions": "周期边界；完全占位。", "input_scale": "晶胞边长", "reasoning_scale": "第一壳层半径", "scale_cells": [ "0.1-1", "1-10" ], "scale_limits": "只读完全占位的 CIF；非立方晶胞按 CIF 全部对称操作展开（task_families/cell.py）。", "source_basis": "COD", "answer_method": "立方：27 个相邻晶胞映像的近邻搜索，按 0.001 Å 归组壳层。其他晶系：125 个映像，问最短距离及该距离上的原子数（低对称把配位多面体拆成几种距离，“整个多面体”是登记的错误机制）。", "distractor_mechanisms": [ "no_periodic_images", "second_shell", "same_species_shell", "mixed_shells", "merged_first_two_shells", "whole_coordination_polyhedron" ], "four_choice_validation": "选项为“N at D Å”，恰好一项同时匹配个数与距离。", "engine_families": [ "coordination_shell" ], "legacy_families": [ "periodic_tetrahedral_coordination", "primitive_cubic_coordination_shell", "species_resolved_coordination_shell" ], "legacy_qa": [ "MNP001", "MNP002", "MNP004", "MNP005" ], "code": [ "task_families/crystal.py", "checkers/migrated.py", "tools/recompute_materials_batch2.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；旧 MNP004/005 由新版取代。", "principle": "含周期映像的最近邻搜索。", "validation": "独立 Decimal 公式复核。", "limits": "MNP004/005 待小修。", "gap": "已支持任意晶系（2026-10-03：金红石、ZnO、α-石英）；部分占位与无序结构仍不支持。", "template_review": "本轮迁移新建，待人工审核。", "independent_checker": "checkers/migrated.py:coordination_shell" }, { "id": "assembly_size", "name": "大型组装体尺寸（最大间距 / 回转半径）", "ability": "perception", "status": "pilot", "priority": 1, "concept": "整个颗粒尺度的几何量：分子伴侣、核小体、病毒衣壳、DNA 折纸螺旋束的最大间距与等权回转半径（10–1000 nm）。", "domains": [ "chemistry", "biology" ], "output": "choice", "output_forms": [ "numeric", "choice" ], "inputs": "每残基一点的 XYZ，或按组分标记的链质心表（可只选某一组分，如 VP5 外壳）。", "physical_conditions": "约简表示；几何量在所给点集上定义。", "input_scale": "整个组装体", "reasoning_scale": "所选点集的最大间距（整个颗粒）", "scale_cells": [ "10-100", "100-1000" ], "scale_limits": "约简表示上的几何量，不是溶液中的流体力学尺寸。暂无数据源的格：chemistry 100-1000（规划器不据此给出路线）。", "source_basis": "RCSB PDB 大型组装体（1AON、1KX5、1A34、6CGR、6NCL、7ARQ），经沉积的对称操作展开并约简为每残基/每核苷酸一点或每链质心", "answer_method": "numpy 分块搜索最大点对 + Decimal 复核；回转半径用质心公式并以 Decimal 复核。", "distractor_mechanisms": [ "bounding_box_diagonal", "centroid_diameter", "largest_axis_span", "sphere_radius_from_rg", "single_axis_rms", "wrong_selection", "sphere_diameter_from_rg", "rg_from_dmax_solid_sphere" ], "four_choice_validation": "与正确值 > 0.3 nm；升序排列，秩按批次轮换（加入偏小的错误机制，避免正确项总是最小）。 v0.3.0：加入两个方向的实心球换算；空心外壳上其他尺寸估计常与 Dmax 重合而被拒（探针 runs/enum-v23）。枚举的回转半径题设 strict_rank。", "engine_families": [ "assembly_extent", "assembly_rg" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/assembly.py", "checkers/migrated.py", "tools/build_assembly_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；原始下载保存在本地 inputs/pdb（不入库），约简资产及来源哈希入库。", "principle": "Dmax = max‖ri−rj‖；Rg = √(Σ‖ri−c‖²/N)。", "validation": "两种实现一致；独立检查器用成对恒等式复核。", "limits": "邻近亚基间距（约 5 nm）属于 1–10 nm 格，不在本题型中使用。", "gap": "材料、量子的大尺度对象待接入（按论文参数构建的模型）。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/migrated.py:assembly_extent, assembly_rg", "excluded_cells": [ "chemistry 100-1000" ] }, { "id": "capsid_architecture", "name": "病毒衣壳结构（Caspar–Klug）", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由外壳蛋白拷贝数 N 推断二十面体衣壳的三角剖分数 T=N/60、壳粒总数 10T+2 与六邻体数 10(T−1)；需要从整个衣壳计数并运用结构理论。 大型 dsDNA 病毒（PBCV-1）的主衣壳蛋白形成三聚体假六聚壳粒、五邻体由另一蛋白构成：N = 30(T−1)。", "domains": [ "biology" ], "output": "choice", "output_forms": [ "numeric", "choice" ], "inputs": "按组分标记的链质心表（沉积的 60 个二十面体操作展开）。", "physical_conditions": "约简表示；几何量在所给点集上定义。", "input_scale": "整个衣壳", "reasoning_scale": "整个外壳（所选组分点集的最大间距）", "scale_cells": [ "10-100", "100-1000" ], "scale_limits": "假设完整二十面体外壳，不区分门户顶点等局部不对称。", "source_basis": "RCSB PDB 大型组装体（1AON、1KX5、1A34、6CGR、6NCL、7ARQ），经沉积的对称操作展开并约简为每残基/每核苷酸一点或每链质心", "answer_method": "计数所选组分的拷贝数，按 Caspar–Klug 关系计算。", "distractor_mechanisms": [ "neighbouring_allowed_T", "all_hexamers", "all_pentamers", "hexons_only", "pentons_only", "hexon_subunits", "monomer_60T_rule", "trimers_as_60T", "forgot_pentons", "hexamer_rule" ], "four_choice_validation": "整数选项互不相同；独立检查器重新计数。", "engine_families": [ "capsid_architecture" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/assembly.py", "checkers/migrated.py", "tools/build_assembly_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；原始下载保存在本地 inputs/pdb（不入库），约简资产及来源哈希入库。", "principle": "N = 60T；壳粒 = 12 + 10(T−1)。", "validation": "独立检查器重新计数并套用同一关系。", "limits": "只适用于完整二十面体外壳。", "gap": "目前 3 个衣壳（STMV T=1、HSV-1 T=16、PBCV-1 T=169）。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/migrated.py:capsid_architecture" }, { "id": "whole_particle_scattering", "name": "整颗粒散射强度（Debye，超出 Guinier 范围）", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由整个颗粒的点集精确计算取向平均的归一化散射强度 I(q)/I(0)，q·Rg > 1.3 时 Guinier 近似与形状模型均失效，必须用全部点对。", "domains": [ "chemistry", "biology" ], "output": "choice", "output_forms": [ "numeric", "choice" ], "inputs": "按组分标记的点表（DNA 折纸每核苷酸 C1′；HSV-1 衣壳每链质心），可只选某一组分。", "physical_conditions": "等权点散射体，无形状因子与溶剂；q = 4π sinθ/λ（题干写明）。", "input_scale": "整个颗粒", "reasoning_scale": "所选点集的最大间距（探测长度 2π/q 同量级）", "scale_cells": [ "10-100", "100-1000" ], "scale_limits": "约简表示；非实测 SAXS。暂无数据源的格：chemistry 100-1000（规划器不据此给出路线）。", "source_basis": "RCSB PDB 大型组装体（1AON、1KX5、1A34、6CGR、6NCL、7ARQ），经沉积的对称操作展开并约简为每残基/每核苷酸一点或每链质心", "answer_method": "Debye 公式 [N + 2Σ_{i 0.02；升序排列，秩按批次轮换。 v0.3.0：加入两种给出更小强度的 Guinier 误用；之前探针中正确项在 30/36 道是最小值（runs/enum-v26）。q 必须恰为题干显示的三位小数，否则拒绝。", "engine_families": [ "debye_intensity" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/assembly.py", "checkers/migrated.py", "tools/build_assembly_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；原始下载保存在本地 inputs/pdb（不入库），约简资产及来源哈希入库。", "principle": "I(q) = Σ_ij sin(q r_ij)/(q r_ij)（Debye 1915），取向平均的精确结果。", "validation": "独立检查器不用 Debye 公式，而是对方向直接做高阶 Gauss–Legendre × 均匀 φ 求积平均 |Σ exp(iq·r)|²。", "limits": "等权点散射体只刻画形状；真实 SAXS 还需形状因子、溶剂对比与涨落。", "gap": "7ARQ、6CGR、6NCL。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/migrated.py:debye_intensity", "excluded_cells": [ "chemistry 100-1000" ] }, { "id": "scattering_q_design", "name": "测量条件设计：使散射强度降到目标的 q", "ability": "design", "status": "pilot", "priority": 1, "concept": "推断的逆问题：给定目标 I(q)/I(0)，选择测量 q，使整个颗粒的取向平均强度首次降到该值；需要精确 Debye 计算，形状模型与 Guinier 反解都会偏。", "domains": [ "chemistry", "biology" ], "output": "choice", "output_forms": [ "numeric", "choice" ], "inputs": "按组分标记的点表（DNA 折纸每核苷酸 C1′；HSV-1 衣壳每链质心），可只选某一组分。", "physical_conditions": "等权点散射体，无形状因子与溶剂；q = 4π sinθ/λ（题干写明）。", "input_scale": "整个颗粒", "reasoning_scale": "所选点集的最大间距（探测长度 2π/q 同量级）", "scale_cells": [ "10-100", "100-1000" ], "scale_limits": "约简表示；非实测 SAXS。暂无数据源的格：chemistry 100-1000（规划器不据此给出路线）。", "source_basis": "RCSB PDB 大型组装体（1AON、1KX5、1A34、6CGR、6NCL、7ARQ），经沉积的对称操作展开并约简为每残基/每核苷酸一点或每链质心", "answer_method": "从 q = 0 以 0.02/Rg 步进找首个穿越点，再二分 60 次；两种 Debye 实现在解处一致。", "distractor_mechanisms": [ "guinier_root", "uniform_sphere_root", "single_orientation_root", "target_as_amplitude", "reported_as_s", "dmax_sphere_root", "reported_per_angstrom", "sphere_radius_equals_rg_root", "guinier_single_axis_root", "guinier_missing_one_third_root", "guinier_half_dmax_root" ], "four_choice_validation": "与正确值相差 > 5%·q*；升序排列，秩按批次轮换。 v0.3.0：同上两种 Guinier 误用（解出更小的 q）；之前探针答案多在 B。", "engine_families": [ "scattering_q_design" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/assembly.py", "checkers/migrated.py", "tools/build_assembly_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；原始下载保存在本地 inputs/pdb（不入库），约简资产及来源哈希入库。", "principle": "设计 = 推断的逆问题：选测量条件使可观测量达到目标。", "validation": "独立检查器用求积取向平均，自行以 0.013/Rg 步进并用 Illinois 试位法求根。", "limits": "这是测量条件设计（选 q），不是改变结构的分子设计；是否计为“设计题”需教授审定。", "gap": "7ARQ、6CGR、6NCL、1AON、1KX5、1A34。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/migrated.py:scattering_q_design", "excluded_cells": [ "chemistry 100-1000" ] }, { "id": "superlattice_geometry", "name": "纳米粒子超晶格几何（最近邻壳层 / 晶胞 / 密排面间距）", "ability": "perception", "status": "pilot", "priority": 1, "concept": "从旋转后的粒子中心坐标识别晶格：最近邻壳层（个数与距离）、常规立方晶胞边长、最密排面间距，均在晶格周期尺度（10–100 nm）。", "domains": [ "materials" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "DNA 连接金纳米粒子超晶格晶粒模型的粒子中心 XYZ（nm，约 177 个，经确定性旋转）；设计题给四个候选文件。", "physical_conditions": "理想无限 FCC 晶格（按论文 SAXS 晶胞边长）；粒子视为相同点散射体；金核直径 10.3 nm 在题干给出。", "input_scale": "整个晶粒（约 170–340 nm）", "reasoning_scale": "晶格周期（常规晶胞边长 a，约 40–77 nm）", "scale_cells": [ "10-100" ], "scale_limits": "按论文参数构建的模型，不是实测粒子坐标；不含位置无序、峰宽与形状因子。", "source_basis": "Hill et al., Nano Lett. 8, 2341 (2008) 表 1：五种 DNA 连接子的 SAXS 晶胞边长（论文参数模型）", "answer_method": "中心粒子周围分壳（容差 1e-4 nm），核对 12/6 与 √2 比例（FCC），并与表 1 晶胞边长一致。", "distractor_mechanisms": [ "second_shell", "surface_particle", "bcc_assumption", "nearest_neighbour", "face_diagonal", "primitive_cell_root", "d200", "in_layer_row_spacing", "d220" ], "four_choice_validation": "壳层选项互不相同；数值与正确值 > 1 nm；升序排列，秩按批次轮换。", "engine_families": [ "superlattice_shell", "superlattice_metric" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/superlattice.py", "checkers/superlattice.py", "tools/build_superlattice_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文表 1 参数确定性生成，sources.json 记录参数与构建方式。", "principle": "FCC：12 个最近邻在 a/√2，6 个次近邻在 a；最密排面 {111}，d = a/√3。", "validation": "独立检查器从坐标选初基基矢（最小体积），验证所有粒子落在整数格点上，常规边长 = (4V)^(1/3)，面间距 = 2π/|G|min。", "limits": "理想无限 FCC 点阵：不含晶格缺陷、有限晶粒、粒径分布与 DNA 连接子的柔性；数值只对应论文 SAXS 晶胞边长所给的理想结构。", "gap": "目前 1 篇论文的 5 个晶格；可加入其他超晶格（BCC、二元）。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/superlattice.py:superlattice_shell, superlattice_quantity" }, { "id": "superlattice_scattering", "name": "纳米粒子超晶格 SAXS 反射与金含量", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由粒子坐标推断可观测量：第一与第二个非零 Bragg 反射的 q（q = 4π sinθ/λ），以及给定金核直径时的金体积百分数。", "domains": [ "materials" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "DNA 连接金纳米粒子超晶格晶粒模型的粒子中心 XYZ（nm，约 177 个，经确定性旋转）；设计题给四个候选文件。", "physical_conditions": "理想无限 FCC 晶格（按论文 SAXS 晶胞边长）；粒子视为相同点散射体；金核直径 10.3 nm 在题干给出。", "input_scale": "整个晶粒（约 170–340 nm）", "reasoning_scale": "晶格周期（常规晶胞边长 a，约 40–77 nm）", "scale_cells": [ "10-100" ], "scale_limits": "按论文参数构建的模型，不是实测粒子坐标；不含位置无序、峰宽与形状因子。", "source_basis": "Hill et al., Nano Lett. 8, 2341 (2008) 表 1：五种 DNA 连接子的 SAXS 晶胞边长（论文参数模型）", "answer_method": "q* = 2π√3/a，q(200) = 4π/a；金含量 = 4·(4/3)πr³/a³。", "distractor_mechanisms": [ "q_100_forbidden", "q_from_nearest_neighbour", "q_200", "q_111_first_peak", "q_220", "missing_two_pi", "per_angstrom", "one_particle_per_cell", "two_particles_per_cell", "diameter_as_radius", "four_per_primitive_cell" ], "four_choice_validation": "与正确值 > 0.005 nm⁻¹ 或 0.05 个百分点；升序排列，秩按批次轮换。", "engine_families": [ "superlattice_saxs" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/superlattice.py", "checkers/superlattice.py", "tools/build_superlattice_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文表 1 参数确定性生成，sources.json 记录参数与构建方式。", "principle": "布拉维格子的 Bragg 反射在倒格矢 G 处；FCC 的最短 G 为 {111}。", "validation": "独立检查器由初基基矢求倒格子，枚举 |G| 并按容差归并；金含量用初基胞体积（每胞 1 个粒子）。", "limits": "点散射体、无限完美晶格；实测 SAXS 峰宽与形状因子不在题内。", "gap": "与超晶格几何相同：目前 1 篇论文（Hill 2008）的 5 个晶格；可加入其他超晶格（BCC、二元）。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/superlattice.py:superlattice_quantity" }, { "id": "superlattice_design", "name": "超晶格连接子设计选择", "ability": "design", "status": "pilot", "priority": 1, "concept": "在论文实际做出的四种 DNA 连接子中选择一种，使超晶格达到目标（首个 Bragg 反射、最近邻间距，或在金含量约束下间距最大）；四个候选各有模型晶粒。", "domains": [ "materials" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "DNA 连接金纳米粒子超晶格晶粒模型的粒子中心 XYZ（nm，约 177 个，经确定性旋转）；设计题给四个候选文件。", "physical_conditions": "理想无限 FCC 晶格（按论文 SAXS 晶胞边长）；粒子视为相同点散射体；金核直径 10.3 nm 在题干给出。", "input_scale": "整个晶粒（约 170–340 nm）", "reasoning_scale": "晶格周期（常规晶胞边长 a，约 40–77 nm）", "scale_cells": [ "10-100" ], "scale_limits": "按论文参数构建的模型，不是实测粒子坐标；不含位置无序、峰宽与形状因子。", "source_basis": "Hill et al., Nano Lett. 8, 2341 (2008) 表 1：五种 DNA 连接子的 SAXS 晶胞边长（论文参数模型）", "answer_method": "逐个候选由坐标计算性质，按目标规则取唯一最优；要求领先幅度足够。", "distractor_mechanisms": [ "q_from_nearest_neighbour", "q_200_as_first", "cell_edge_as_spacing", "plane_spacing_as_spacing", "diameter_as_radius_passes", "highest_gold_not_largest_spacing", "satisfies_but_smaller_spacing", "farther_from_target" ], "four_choice_validation": "恰好一个候选满足目标；每个错误选项注明在哪种错误下会被选中。", "engine_families": [ "superlattice_design" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/superlattice.py", "checkers/superlattice.py", "tools/build_superlattice_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文表 1 参数确定性生成，sources.json 记录参数与构建方式。", "principle": "设计 = 推断的逆问题；论文本身即以此线性关系设计连接子长度。", "validation": "独立检查器逐文件分析晶格并按题干目标重选。", "limits": "候选性质来自按 SAXS 参数构建的模型；没有新的实验证据。", "gap": "与超晶格几何相同：目前 1 篇论文（Hill 2008）的 5 个晶格；可加入其他超晶格（BCC、二元）。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/superlattice.py:superlattice_design" }, { "id": "opal_geometry", "name": "胶体光子晶体几何（球径 / 密排面间距 / 晶胞）", "ability": "perception", "status": "pilot", "priority": 1, "concept": "从旋转后的球心坐标识别接触球 FCC：球径（最近邻距离）、最密排面间距、常规晶胞边长，均在 100–1000 nm。", "domains": [ "materials" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "胶体晶体（蛋白石）晶粒模型的球心坐标（nm，每行 \"sphere x y z\"，177 个，经确定性旋转）；设计题给四个候选文件。", "physical_conditions": "接触球理想 FCC；密排面平行于膜面；有效折射率 n_eff² = Σ f_i n_i²（或题给 n_eff）；Bragg–Snell 一级反射。", "input_scale": "整个晶粒（约 1.3–3.3 µm）", "reasoning_scale": "晶格周期：常规晶胞边长 a（约 295–522 nm）", "scale_cells": [ "100-1000" ], "scale_limits": "按论文球径构建的模型；不含尺寸分布、堆垛缺陷与多面衍射；审核侧附实测峰值供比较。", "source_basis": "Gazmeh et al., Sci. Rep. 15, 38349 (2025) 表 3（聚苯乙烯球径与实测反射峰）；Fookes et al., Sensors 23, 1433 (2023) 参数表（二氧化硅 266 nm、n_eff 1.35、30°）", "answer_method": "中心球周围分壳，核对 12/6 与 √2 比例，并与论文球径一致。", "distractor_mechanisms": [ "cell_edge", "radius", "d111", "half_cell_edge", "d200", "in_layer_row_spacing", "nearest_neighbour", "third_shell_distance", "face_diagonal" ], "four_choice_validation": "与正确值 > 3 nm；升序排列，秩按批次轮换。", "engine_families": [ "opal_geometry" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/photonic.py", "checkers/superlattice.py", "tools/build_opal_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文参数确定性生成，sources.json 记录参数、出处与实测值。", "principle": "接触球 FCC：最近邻 = 球径 D，a = √2·D，d111 = a/√3。", "validation": "独立检查器由初基基矢与倒格子求 d111 与常规边长。", "limits": "理想接触球 FCC：不含堆垛层错、球径分布、烧结或收缩；有效折射率用体积加权近似（或题给 n_eff）。", "gap": "两篇论文（聚苯乙烯 7 个样品、二氧化硅 1 个）。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/superlattice.py:opal_quantity" }, { "id": "opal_bragg", "name": "胶体光子晶体 Bragg 反射与结构色", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由球心坐标与题给折射率推断结构色：一级 Bragg–Snell 反射波长（正入射或斜入射），或达到目标波长所需的入射角。", "domains": [ "materials" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "胶体晶体（蛋白石）晶粒模型的球心坐标（nm，每行 \"sphere x y z\"，177 个，经确定性旋转）；设计题给四个候选文件。", "physical_conditions": "接触球理想 FCC；密排面平行于膜面；有效折射率 n_eff² = Σ f_i n_i²（或题给 n_eff）；Bragg–Snell 一级反射。", "input_scale": "整个晶粒（约 1.3–3.3 µm）", "reasoning_scale": "晶格周期：常规晶胞边长 a（约 295–522 nm）", "scale_cells": [ "100-1000" ], "scale_limits": "按论文球径构建的模型；不含尺寸分布、堆垛缺陷与多面衍射；审核侧附实测峰值供比较。", "source_basis": "Gazmeh et al., Sci. Rep. 15, 38349 (2025) 表 3（聚苯乙烯球径与实测反射峰）；Fookes et al., Sensors 23, 1433 (2023) 参数表（二氧化硅 266 nm、n_eff 1.35、30°）", "answer_method": "λ = 2 d111 √(n_eff² − sin²θ)；n_eff² = f n_s² + (1−f) n_m²，f = π/(3√2)。", "distractor_mechanisms": [ "diameter_as_spacing", "cell_edge_as_spacing", "no_factor_two", "d200_planes", "linear_index_average", "no_index", "sphere_index", "voids_as_air", "no_refraction", "ignore_angle", "angle_from_surface", "refraction_angle_inside", "sin_not_squared" ], "four_choice_validation": "波长与正确值 > 5 nm，角度 > 1°；升序排列，秩按批次轮换。", "engine_families": [ "opal_bragg" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/photonic.py", "checkers/superlattice.py", "tools/build_opal_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文参数确定性生成，sources.json 记录参数、出处与实测值。", "principle": "Bragg 定律加表面折射（Bragg–Snell）；有效介质近似。", "validation": "独立检查器由倒格子求 d111，由初基胞体积求球体积分数，再按题干的有效介质规则计算。", "limits": "有效介质与理想晶格假设；模型值与实测峰相差约 1%（审核侧列出）。", "gap": "与胶体晶体几何相同：两篇论文（聚苯乙烯 7 个样品、二氧化硅 1 个）。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/superlattice.py:opal_quantity" }, { "id": "opal_design", "name": "结构色设计：选择球径样品", "ability": "design", "status": "pilot", "priority": 1, "concept": "在论文实际合成的四个聚苯乙烯样品中选一个，使膜的正入射反射最接近目标波长，或在波长上限内球径最大；四个候选各有模型晶粒。", "domains": [ "materials" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "胶体晶体（蛋白石）晶粒模型的球心坐标（nm，每行 \"sphere x y z\"，177 个，经确定性旋转）；设计题给四个候选文件。", "physical_conditions": "接触球理想 FCC；密排面平行于膜面；有效折射率 n_eff² = Σ f_i n_i²（或题给 n_eff）；Bragg–Snell 一级反射。", "input_scale": "整个晶粒（约 1.3–3.3 µm）", "reasoning_scale": "晶格周期：常规晶胞边长 a（约 295–522 nm）", "scale_cells": [ "100-1000" ], "scale_limits": "按论文球径构建的模型；不含尺寸分布、堆垛缺陷与多面衍射；审核侧附实测峰值供比较。", "source_basis": "Gazmeh et al., Sci. Rep. 15, 38349 (2025) 表 3（聚苯乙烯球径与实测反射峰）；Fookes et al., Sensors 23, 1433 (2023) 参数表（二氧化硅 266 nm、n_eff 1.35、30°）", "answer_method": "逐个候选由坐标计算反射波长，按目标规则取唯一最优；要求领先幅度足够。", "distractor_mechanisms": [ "diameter_as_spacing", "no_index", "linear_index_average", "sphere_index", "passes_if_no_index", "satisfies_but_smaller", "farther_from_target" ], "four_choice_validation": "恰好一个候选满足目标；每个错误选项注明在哪种错误下会被选中。", "engine_families": [ "opal_design" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/photonic.py", "checkers/superlattice.py", "tools/build_opal_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文参数确定性生成，sources.json 记录参数、出处与实测值。", "principle": "设计 = 推断的逆问题；论文将这些样品用作“反射标尺”。", "validation": "独立检查器逐文件分析晶格并按题干目标重选。", "limits": "候选性质来自模型；实测峰值列于审核侧。", "gap": "与胶体晶体几何相同：两篇论文（聚苯乙烯 7 个样品、二氧化硅 1 个）。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/superlattice.py:opal_design" }, { "id": "moire_geometry", "name": "转角石墨烯莫尔晶格几何（周期 / 晶胞面积）", "ability": "perception", "status": "pilot", "priority": 1, "concept": "从 AA 堆垛区中心图识别莫尔晶格：莫尔周期与莫尔晶胞面积（10–100 nm 尺度）。", "domains": [ "quantum" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "转角双层石墨烯模型：AA 堆垛区中心图（nm，每行 \"AA x y\"，相当于 STM 形貌亮点，确定性旋转）或 AA 位点附近两层全部碳原子（Å）；设计题给四个候选图。", "physical_conditions": "刚性转角（无晶格弛豫、无异质应变）；石墨烯晶格常数 0.246 nm；自旋×谷四重简并（n_s = 4/A）。", "input_scale": "AA 图约 70–90 nm；原子块约 4 nm", "reasoning_scale": "莫尔周期 λ（12–18 nm）", "scale_cells": [ "10-100" ], "scale_limits": "按论文转角构建的模型；实测样品常有少量异质应变，使莫尔周期偏离理想值（Kerelsky et al. 讨论）。", "source_basis": "Cao et al., arXiv:1803.02342（Nature 2018）器件 M1/M2/D1 转角与 n_s = 4/A 定义；Kerelsky et al., arXiv:1812.08776（Nature 2019）STM 区域 1.10°、0.79°", "answer_method": "中心位点周围 6 个等距近邻，核对与论文转角给出的周期一致。", "distractor_mechanisms": [ "aa_to_ab_distance", "row_spacing", "second_neighbour", "half_period", "double_period", "square_cell", "triangle_only", "hexagon_twice", "ab_spacing_cell" ], "four_choice_validation": "与正确值 > 0.3 nm 或 3 nm²；升序排列，秩按批次轮换。", "engine_families": [ "moire_geometry" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/moire.py", "checkers/moire.py", "tools/build_moire_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文转角确定性生成，sources.json 记录出处与模型。", "principle": "刚性转角：λ = a/(2 sin(θ/2))；三角晶格晶胞面积 (√3/2)λ²。", "validation": "独立检查器由最近邻矢量选初基基矢，验证所有位点为整数组合，面积取叉积。", "limits": "理想刚性转角：不含晶格弛豫（AB/BA 畴重构）、异质应变与转角不均匀；小转角下实测周期可能偏离模型。", "gap": "两篇论文的 5 个转角（0.79–1.16°）。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/moire.py:moire_quantity" }, { "id": "moire_inference", "name": "转角石墨烯莫尔推断（周期、载流子密度、转角）", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由原子坐标推断两层转角并求莫尔周期；由莫尔晶胞推断完全填满与半满一组自旋×谷简并能带的载流子密度；由莫尔周期反推转角。", "domains": [ "quantum" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "转角双层石墨烯模型：AA 堆垛区中心图（nm，每行 \"AA x y\"，相当于 STM 形貌亮点，确定性旋转）或 AA 位点附近两层全部碳原子（Å）；设计题给四个候选图。", "physical_conditions": "刚性转角（无晶格弛豫、无异质应变）；石墨烯晶格常数 0.246 nm；自旋×谷四重简并（n_s = 4/A）。", "input_scale": "AA 图约 70–90 nm；原子块约 4 nm", "reasoning_scale": "莫尔周期 λ（12–18 nm）", "scale_cells": [ "10-100" ], "scale_limits": "按论文转角构建的模型；实测样品常有少量异质应变，使莫尔周期偏离理想值（Kerelsky et al. 讨论）。", "source_basis": "Cao et al., arXiv:1803.02342（Nature 2018）器件 M1/M2/D1 转角与 n_s = 4/A 定义；Kerelsky et al., arXiv:1812.08776（Nature 2019）STM 区域 1.10°、0.79°", "answer_method": "λ = a/(2 sin(θ/2))；n_s = 4/A（A = (√3/2)λ²），半满 n_s/2；θ = 2 arcsin(a/2λ)。", "distractor_mechanisms": [ "sin_full_angle", "bond_length_as_lattice_constant", "angle_of_one_layer", "second_neighbour", "layer_spacing_as_lattice_constant", "no_degeneracy", "spin_only", "square_cell", "eight_per_cell", "ab_distance_as_period", "full_filling", "half_angle", "radians_as_degrees" ], "four_choice_validation": "与正确值 > 0.3 nm、0.05×10¹² cm⁻² 或 0.05°；升序排列，秩按批次轮换。", "engine_families": [ "moire_inference" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/moire.py", "checkers/moire.py", "tools/build_moire_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文转角确定性生成，sources.json 记录出处与模型。", "principle": "莫尔几何与能带填充：每个莫尔晶胞 4 个态（自旋×谷）填满一组能带。", "validation": "原子块：独立检查器用每层晶格矢量的六重相位平均求取向，再求转角与晶格常数；AA 图：叉积面积。", "limits": "刚性转角模型；n_s 定义沿用 Cao et al.。", "gap": "与莫尔几何相同：两篇论文的 5 个转角（0.79–1.16°）。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/moire.py:moire_quantity" }, { "id": "moire_design", "name": "转角石墨烯样品选择设计", "ability": "design", "status": "pilot", "priority": 1, "concept": "在论文实际样品中选一个，使半满或完全填满密度、或莫尔周期最接近目标；四个候选各有 AA 图。", "domains": [ "quantum" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "转角双层石墨烯模型：AA 堆垛区中心图（nm，每行 \"AA x y\"，相当于 STM 形貌亮点，确定性旋转）或 AA 位点附近两层全部碳原子（Å）；设计题给四个候选图。", "physical_conditions": "刚性转角（无晶格弛豫、无异质应变）；石墨烯晶格常数 0.246 nm；自旋×谷四重简并（n_s = 4/A）。", "input_scale": "AA 图约 70–90 nm；原子块约 4 nm", "reasoning_scale": "莫尔周期 λ（12–18 nm）", "scale_cells": [ "10-100" ], "scale_limits": "按论文转角构建的模型；实测样品常有少量异质应变，使莫尔周期偏离理想值（Kerelsky et al. 讨论）。", "source_basis": "Cao et al., arXiv:1803.02342（Nature 2018）器件 M1/M2/D1 转角与 n_s = 4/A 定义；Kerelsky et al., arXiv:1812.08776（Nature 2019）STM 区域 1.10°、0.79°", "answer_method": "逐个候选由 AA 图计算周期与面积，按目标规则取唯一最优；要求领先幅度足够。", "distractor_mechanisms": [ "full_filling", "no_degeneracy", "spin_only", "square_cell", "aa_to_ab_distance", "second_neighbour", "farther_from_target" ], "four_choice_validation": "恰好一个候选满足目标；每个错误选项注明在哪种错误下会被选中。", "engine_families": [ "moire_design" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/moire.py", "checkers/moire.py", "tools/build_moire_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文转角确定性生成，sources.json 记录出处与模型。", "principle": "设计 = 推断的逆问题：按目标密度或周期选择转角。", "validation": "独立检查器逐文件重算并按题干目标重选。", "limits": "候选样品的周期与载流子密度由刚性转角模型从论文转角算出，不是逐样品实测值；不含弛豫与应变。", "gap": "与莫尔几何相同：两篇论文的 5 个转角（0.79–1.16°）。", "template_review": "本轮新建（A4），待人工审核。", "independent_checker": "checkers/moire.py:moire_design" }, { "id": "secondary_structure", "name": "由 φ/ψ 推断二级结构（HELIX/SHEET 为证据）", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由三残基 ATOM 片段计算中心残基的 φ/ψ，按题给参考构象（右手 α、β 链、PPII、左手 α）取最近者；条目自身的 HELIX/SHEET 记录作为审核证据，二者不一致即拒绝出题。", "domains": [ "biology" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "PDB 三残基 ATOM 片段（逐行照抄）。", "physical_conditions": "IUPAC 符号约定；(φ, ψ) 平面距离，360° 周期。", "input_scale": "三残基（约 1 nm）", "reasoning_scale": "定义 φ、ψ 的五个主链原子（约 0.3–0.4 nm）", "scale_cells": [ "0.1-1" ], "scale_limits": "单残基局部构象；不判断整段二级结构。", "source_basis": "RCSB PDB 1UBQ、6LYZ、1CRN（仓库已有）", "answer_method": "两种二面角实现一致；最近参考构象领先 ≥ 30%；与 HELIX/SHEET 记录一致。", "distractor_mechanisms": [ "second_nearest_reference", "mirror_image", "other_reference" ], "four_choice_validation": "四个选项恰为四个参考构象；唯一最近者。", "engine_families": [ "secondary_structure" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/local_geometry.py", "checkers/migrated.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现。", "principle": "Ramachandran 区域；作者指认的 HELIX/SHEET 为证据。", "validation": "独立检查器用 acos+三重积求二面角，并从源文件读取 HELIX/SHEET 记录核对。", "limits": "参考中心为教科书典型值；HELIX/SHEET 是作者指认。", "gap": "3 个残基（2 个 β、1 个 α）。", "template_review": "本轮新建（A2/A3），待人工审核。", "independent_checker": "checkers/migrated.py:secondary_structure" }, { "id": "binding_evidence_choice", "name": "主客体结合强弱（实测证据）", "ability": "inference", "status": "pilot", "priority": 1, "concept": "给 WP6 主体与四个客体的 3D 结构，推断哪一个结合最强；答案依据 SAMPL9 实测 ITC ΔG（证据只在审核侧），最强者须领先 ≥ 0.8 kcal/mol。", "domains": [ "chemistry" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "WP6 主体与四个客体 XYZ（SAMPL9 结构）。", "physical_conditions": "ITC，1× PBS，pH 7.40，298.15 K，1:1。", "input_scale": "主体约 1.8 nm", "reasoning_scale": "主客体复合物（主体最大原子间距）", "scale_cells": [ "1-10" ], "scale_limits": "结合强弱取决于电荷、尺寸匹配、溶剂化等，不能单凭几何算出。", "source_basis": "SAMPL9 WP6 主客体挑战（MIT）：实测结合自由能与客体结构", "answer_method": "按实测 ΔG 排序；领先幅度检查。", "distractor_mechanisms": [ "next_strongest", "dication_but_weaker", "weaker_binder" ], "four_choice_validation": "四个候选均有实测值；最强者领先 ≥ 0.8 kcal/mol。", "engine_families": [ "binding_evidence_choice" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/hostguest.py", "checkers/hostguest.py", "tools/build_hostguest_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；实测表逐项转录并记录原表哈希。", "principle": "证据型推断（A2）：答案来自实验，不来自计算。", "validation": "独立检查器读取转录表（哈希核对），核对客体文件与名称一一对应、题干写明条件，并重新排序。", "limits": "实验误差约 0.02–0.06 kcal/mol；只用 WP6（条件有文档）。", "gap": "3 组候选。", "template_review": "本轮新建（A2/A3），待人工审核。", "independent_checker": "checkers/hostguest.py:binding_evidence_choice" }, { "id": "binding_design_choice", "name": "客体设计选择（实测证据）", "ability": "design", "status": "pilot", "priority": 1, "concept": "从参考客体出发，在四个候选替换中选出唯一一个使实测结合增强至少给定幅度的；四个候选均有实测值，且都离阈值 ≥ 0.3 kcal/mol。", "domains": [ "chemistry" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "WP6 主体与四个候选客体 XYZ。", "physical_conditions": "与主客体结合证据题相同：ITC，1× PBS，pH 7.40，298.15 K，1:1。", "input_scale": "主体约 1.8 nm", "reasoning_scale": "主客体复合物", "scale_cells": [ "1-10" ], "scale_limits": "结合强弱取决于电荷、尺寸匹配、溶剂化等，不能单凭几何算出；几何附件只用于识别候选客体。", "source_basis": "SAMPL9 WP6（MIT）", "answer_method": "实测 ΔG 与阈值比较。", "distractor_mechanisms": [ "improves_but_below_target", "weakens_binding", "dication_not_sufficient" ], "four_choice_validation": "恰好一个候选达到目标；阈值附近无候选。", "engine_families": [ "binding_design_choice" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/hostguest.py", "checkers/hostguest.py", "tools/build_hostguest_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现。", "principle": "有实验证据的设计题（A3）：S0 → S1，候选全部有测量值。", "validation": "独立检查器重算每个候选的改善幅度与阈值关系。", "limits": "实验误差约 0.02–0.06 kcal/mol，阈值附近不放候选；只用 WP6（条件有文档）；“设计”指在实测候选中选择，不预测新分子。", "gap": "2 题。", "template_review": "本轮新建（A2/A3），待人工审核。", "independent_checker": "checkers/hostguest.py:binding_design_choice" }, { "id": "qdot_optics", "name": "CdSe 量子点尺寸与光学（经验曲线）", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由纳米晶模型坐标确定粒径（最大原子间距），用 Yu et al. (2003) 的经验曲线推断第一激子吸收峰、摩尔消光系数，或由吸光度求浓度。", "domains": [ "quantum" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "闪锌矿 CdSe 纳米晶模型 XYZ（本项目构建）。", "physical_conditions": "题干给出经验多项式、适用范围与消光定律。", "input_scale": "整个纳米晶（2.8–5.0 nm）", "reasoning_scale": "纳米晶最大原子间距", "scale_cells": [ "1-10" ], "scale_limits": "经验曲线只在拟合尺寸范围内可靠；模型无配体。", "source_basis": "Yu, Qu, Guo, Peng, Chem. Mater. 15, 2854 (2003)：CdSe 尺寸多项式与 ε = 5857 D^2.65", "answer_method": "二分法反解 D(λ)；Beer–Lambert。", "distractor_mechanisms": [ "bounding_box_diagonal", "two_rg", "radius_as_diameter", "diameter_in_angstrom", "cubic_exponent", "exponent_as_factor", "path_in_mm" ], "four_choice_validation": "与正确值 > 3 nm、0.1×10⁵ 或 0.05 µM；升序排列，秩按批次轮换。", "engine_families": [ "qdot_optics" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/quantum_dot.py", "checkers/quantum_dot.py", "tools/build_qdot_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现。", "principle": "量子限域：粒径越小吸收越蓝移（经验标定）。", "validation": "独立检查器用 Decimal 复核最大间距，用多项式求根（numpy.roots）反解。", "limits": "论文参数模型；晶格常数 6.08 Å 为模型假设，答案只取决于所给坐标。", "gap": "5 个模型粒子。", "template_review": "本轮新建（A2/A3），待人工审核。", "independent_checker": "checkers/quantum_dot.py:qdot_quantity" }, { "id": "qdot_design", "name": "量子点粒径选择设计", "ability": "design", "status": "pilot", "priority": 1, "concept": "在四个纳米晶模型中选一个，使第一激子吸收峰最接近目标，或选吸收峰不短于阈值的最小粒子（推断的逆问题）。", "domains": [ "quantum" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "四个 CdSe 纳米晶模型 XYZ。", "physical_conditions": "题干给出 Yu 2003 的经验多项式、适用范围与 Model conditions（与 CdSe 量子点光学题相同）。", "input_scale": "纳米晶 2.8–5.0 nm", "reasoning_scale": "候选最大粒径", "scale_cells": [ "1-10" ], "scale_limits": "经验曲线只在拟合尺寸范围内可靠；模型无配体。", "source_basis": "Yu et al. (2003) 经验曲线", "answer_method": "逐个候选反解吸收峰，按目标规则选择。", "distractor_mechanisms": [ "radius_as_diameter", "two_rg", "bounding_box_diagonal", "passes_if_bounding_box_diagonal", "meets_but_larger", "farther_from_target" ], "four_choice_validation": "恰好一个候选满足目标；领先幅度或阈值距离足够。", "engine_families": [ "qdot_design" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/quantum_dot.py", "checkers/quantum_dot.py", "tools/build_qdot_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现。", "principle": "设计 = 推断的逆问题。", "validation": "独立检查器（checkers/quantum_dot.py:qdot_design）逐个文件用 Decimal 复核最大间距，用多项式求根（numpy.roots）反解吸收峰，再按题干目标规则重新选择。", "limits": "候选为按论文曲线构建的理想球形 CdSe 模型粒子（晶格常数 6.08 Å 为假设），不是实测样品；答案只取决于所给坐标与题干曲线。", "gap": "2 题。", "template_review": "本轮新建（A2/A3），待人工审核。", "independent_checker": "checkers/quantum_dot.py:qdot_design" }, { "id": "diffraction_design", "name": "衍射设计：选晶体、选谱线或定波长", "ability": "design", "status": "pilot", "priority": 1, "concept": "first_diffraction_peak 的逆问题：在四种晶体中选首个非零反射最接近目标 2θ 者；为一种晶体在四条 X 射线谱线中选最接近目标角者；或求使首个非零反射落在目标角的波长。", "domains": [ "materials" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "COD 晶体（NaCl、MgO、CsCl、金刚石、MOF-5、SALEM-2）的整胞分数坐标表；谱线波长在题干给出。", "physical_conditions": "运动学结构因子、原子序数权重；一级 Bragg 衍射。", "input_scale": "晶胞", "reasoning_scale": "首个非零反射的晶面间距 d", "scale_cells": [ "0.1-1", "1-10" ], "scale_limits": "不含原子散射因子角度依赖与吸收。", "source_basis": "COD 晶体结构（公有领域）", "answer_method": "从全部原子坐标求第一个 |F| ≠ 0 的反射，再按目标规则选择或反解。", "distractor_mechanisms": [ "lowest_index_ignoring_extinction", "theta_not_two_theta", "assumed_simple_cubic", "d_equals_a", "two_theta_as_theta", "missing_factor_two", "second_allowed", "farther_from_target" ], "four_choice_validation": "选择题：胜者领先 ≥ 1.5 倍且 ≥ 0.5°；数值题：与正确值 > 0.05 Å。", "engine_families": [ "diffraction_design" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/diffraction_design.py", "checkers/design_extra.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现。", "principle": "设计 = 推断的逆问题（测量条件或材料选择）。", "validation": "独立检查器自行枚举 hkl 并求结构因子，从题干与选项读权重、波长和目标。", "limits": "选谱线、定波长属于测量条件设计，是否计为设计题需 L1 审定；选晶体属于材料选择。", "gap": "6 题。", "template_review": "本轮新建（设计补缺），待人工审核。", "independent_checker": "checkers/design_extra.py:diffraction_design" }, { "id": "disulfide_design", "name": "二硫键工程位点选择", "ability": "design", "status": "pilot", "priority": 1, "concept": "蛋白工程：在真实蛋白的四个残基对中，选唯一满足题给 Cα–Cα 与 Cβ–Cβ 距离窗口、可突变为半胱氨酸形成二硫键的一对；其余每对至少偏离一个窗口 0.2 Å。", "domains": [ "biology" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "PDB ATOM 片段（涉及的残基，逐行照抄）。", "physical_conditions": "题给几何筛选窗口（含端点）。", "input_scale": "涉及残基", "reasoning_scale": "候选残基对中最大的 Cα–Cα 距离（< 1 nm）", "scale_cells": [ "0.1-1" ], "scale_limits": "只按几何窗口筛选。", "source_basis": "RCSB PDB 1UBQ、6LYZ（仓库已有）", "answer_method": "Cα–Cα、Cβ–Cβ 距离与窗口比较；恰好一对满足。", "distractor_mechanisms": [ "calpha_only", "cbeta_only", "both_out" ], "four_choice_validation": "恰好一对满足；其余偏离窗口 ≥ 0.2 Å。", "engine_families": [ "disulfide_design" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/protein_design.py", "checkers/design_extra.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现。", "principle": "二硫键工程的几何预筛（Cα、Cβ 距离）。", "validation": "独立检查器用 Decimal 距离与题干窗口重算。", "limits": "不评估二面角、应变能与稳定性。", "gap": "3 题。", "template_review": "本轮新建（设计补缺），待人工审核。", "independent_checker": "checkers/design_extra.py:disulfide_design" }, { "id": "fret_design", "name": "FRET 标记位点设计", "ability": "design", "status": "pilot", "priority": 1, "concept": "在真实蛋白或 tRNA 的四个候选标记对中，选点偶极 FRET 效率（题给 R0）最接近目标的一对；推断的逆问题。", "domains": [ "biology" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "PDB ATOM 片段（涉及的残基或核苷酸，逐行照抄）。", "physical_conditions": "点偶极 Förster 定律；R0 为题设参数。", "input_scale": "涉及残基", "reasoning_scale": "候选标记对中最大的点间距离（1–10 nm）", "scale_cells": [ "1-10" ], "scale_limits": "不含染料连接臂与构象涨落。", "source_basis": "RCSB PDB 1EHZ、1UBQ、6LYZ（仓库已有）", "answer_method": "E = 1/(1+(r/R0)^6)，选最接近目标者；领先幅度检查。", "distractor_mechanisms": [ "complement", "inverse_square", "farther_from_target" ], "four_choice_validation": "胜者领先 ≥ 1.5 倍且 ≥ 0.05。", "engine_families": [ "fret_design" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/protein_design.py", "checkers/design_extra.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现。", "principle": "设计 = 推断的逆问题（选择标记位点）。", "validation": "独立检查器用 Decimal 距离与题干 R0、目标重算。", "limits": "R0 为模型参数，未对应具体染料。", "gap": "3 题。", "template_review": "本轮新建（设计补缺），待人工审核。", "independent_checker": "checkers/design_extra.py:fret_design" }, { "id": "vortex_geometry", "name": "超导涡旋晶格几何（间距 / 密度）", "ability": "perception", "status": "pilot", "priority": 1, "concept": "从涡旋中心图识别 Abrikosov 涡旋晶格：晶格间距与涡旋面密度。", "domains": [ "quantum" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "涡旋中心位置图（nm，每行 \"V x y\"，约 97 个，确定性旋转）；设计题给四张不同磁场的图。", "physical_conditions": "理想三角涡旋晶格，每个涡旋一个磁通量子 h/2e；题干写明 Model conditions。", "input_scale": "视场约 3.5–9 μm", "reasoning_scale": "涡旋晶格间距 a（356–855 nm）", "scale_cells": [ "100-1000" ], "scale_limits": "按论文实测磁场或实测晶格常数构建的模型；不含钉扎无序；论文指出 188.7 G 时单个涡旋已难分辨。", "source_basis": "Cottet et al., arXiv:1401.4062（MgB2，低温洛伦兹透射电镜，四个实测磁场）；Schaefermeier et al., arXiv:2602.13060（BSCCO，NV 扫描磁强计，a ≈ 0.855 μm）", "answer_method": "中心涡旋 6 个等距近邻；与论文参数一致。", "distractor_mechanisms": [ "row_spacing", "second_neighbour", "double_spacing", "square_cell", "half_density", "circle_cell" ], "four_choice_validation": "与正确值 > 10 nm 或 0.15 /μm²；升序排列，秩按批次轮换。", "engine_families": [ "vortex_geometry" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/vortex.py", "checkers/mesoscale.py", "tools/build_vortex_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文参数确定性生成。", "principle": "三角涡旋晶格：a = (2Φ0/(√3B))^1/2，n = B/Φ0。", "validation": "独立检查器由初基晶胞面积计算。", "limits": "理想三角涡旋晶格：不含钉扎无序、晶界与有限尺寸效应；间距只对应论文实测磁场下的理想模型。", "gap": "MgB2 四个磁场 + BSCCO 一个样品。", "template_review": "本轮新建（补 100–1000 空格），待人工审核。", "independent_checker": "checkers/mesoscale.py:vortex_quantity" }, { "id": "vortex_inference", "name": "超导涡旋晶格推断（磁场 / 磁通量子 / 中子散射峰）", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由涡旋图推断磁感应强度（每个涡旋一个 h/2e）、每个涡旋携带的磁通，以及小角中子散射首个 Bragg 峰。", "domains": [ "quantum" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "涡旋中心位置图（nm，每行 \"V x y\"，约 97 个，确定性旋转）；设计题给四张不同磁场的图。", "physical_conditions": "理想三角涡旋晶格，每个涡旋一个磁通量子 h/2e；题干写明 Model conditions。", "input_scale": "视场约 3.5–9 μm", "reasoning_scale": "涡旋晶格间距 a（356–855 nm）", "scale_cells": [ "100-1000" ], "scale_limits": "按论文实测磁场或实测晶格常数构建的模型；不含钉扎无序；论文指出 188.7 G 时单个涡旋已难分辨。", "source_basis": "Cottet et al., arXiv:1401.4062（MgB2，低温洛伦兹透射电镜，四个实测磁场）；Schaefermeier et al., arXiv:2602.13060（BSCCO，NV 扫描磁强计，a ≈ 0.855 μm）", "answer_method": "B = Φ0/A_cell；Φ = B·A_cell；q10 = 4π/(√3 a)。", "distractor_mechanisms": [ "square_lattice", "flux_h_over_e", "flux_h_over_4e", "gauss_mT_slip", "second_neighbour_as_spacing", "h_over_e", "square_cell", "triangle_cell", "hbar_over_2e", "two_pi_over_a", "missing_two_pi", "second_order_peak", "square_lattice_q" ], "four_choice_validation": "与正确值 > 0.15 mT、0.15×10⁻¹⁵ Wb 或 0.5 μm⁻¹；升序排列，秩按批次轮换。", "engine_families": [ "vortex_inference" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/vortex.py", "checkers/mesoscale.py", "tools/build_vortex_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文参数确定性生成。", "principle": "磁通量子化：每个涡旋携带 Φ0 = h/2e。", "validation": "独立检查器由晶胞面积与题干 Φ0 或 B 计算。", "limits": "理想三角涡旋晶格：不含钉扎无序、晶界与有限尺寸效应；磁场、磁通与散射峰按每个涡旋一个磁通量子的理想关系计算。", "gap": "与涡旋晶格几何相同：MgB2 四个磁场 + BSCCO 一个样品。", "template_review": "本轮新建（补 100–1000 空格），待人工审核。", "independent_checker": "checkers/mesoscale.py:vortex_quantity" }, { "id": "vortex_design", "name": "涡旋晶格磁场选择设计", "ability": "design", "status": "pilot", "priority": 1, "concept": "在论文实际施加的四个磁场中选一个，使涡旋间距或中子散射峰最接近目标，或在密度要求下磁场最低。", "domains": [ "quantum" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "涡旋中心位置图（nm，每行 \"V x y\"，约 97 个，确定性旋转）；设计题给四张不同磁场的图。", "physical_conditions": "理想三角涡旋晶格，每个涡旋一个磁通量子 h/2e；题干写明 Model conditions。", "input_scale": "视场约 3.5–9 μm", "reasoning_scale": "涡旋晶格间距 a（356–855 nm）", "scale_cells": [ "100-1000" ], "scale_limits": "按论文实测磁场或实测晶格常数构建的模型；不含钉扎无序；论文指出 188.7 G 时单个涡旋已难分辨。", "source_basis": "Cottet et al., arXiv:1401.4062（MgB2，低温洛伦兹透射电镜，四个实测磁场）；Schaefermeier et al., arXiv:2602.13060（BSCCO，NV 扫描磁强计，a ≈ 0.855 μm）", "answer_method": "逐张图计算晶胞，按目标规则选择；领先幅度检查。", "distractor_mechanisms": [ "row_spacing", "second_neighbour", "two_pi_over_a", "second_order_peak", "passes_if_square_cell", "meets_but_higher_field", "too_sparse", "farther_from_target" ], "four_choice_validation": "恰好一个候选满足目标；每个错误选项注明误选原因。", "engine_families": [ "vortex_design" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/vortex.py", "checkers/mesoscale.py", "tools/build_vortex_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文参数确定性生成。", "principle": "设计 = 推断的逆问题（选磁场）。", "validation": "独立检查器（checkers/mesoscale.py:vortex_design）逐个文件由涡旋中心求初基晶胞，算出间距、密度或散射峰，再按题干目标规则重新选择。", "limits": "候选为论文实测磁场的理想模型。", "gap": "3 题。", "template_review": "本轮新建（补 100–1000 空格），待人工审核。", "independent_checker": "checkers/mesoscale.py:vortex_design" }, { "id": "cholesteric_geometry", "name": "胆甾液晶螺旋几何（螺距 / 手性）", "ability": "perception", "status": "pilot", "priority": 1, "concept": "从指向矢场识别胆甾螺旋的螺距（转 360° 的距离）与手性（右手定则）。", "domains": [ "chemistry" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "胆甾液晶指向矢场（每行 \"site x y z nx ny nz\"，每 5 nm 一点，1.5 μm，任意取向）；设计题给四份。", "physical_conditions": "理想均匀扭曲的螺旋（平面 Grandjean 织构）；λc = ⟨n⟩p，Δλ = Δn·p，p = 1/(HTP·c)；题干写明 Model conditions。", "input_scale": "1.5 μm 指向矢场", "reasoning_scale": "螺距 p（274–423 nm）", "scale_cells": [ "100-1000" ], "scale_limits": "按论文参数构建的模型；模型反射与实测相差约 1–2%。", "source_basis": "Shaban et al., Materials 17, 5080 (2024)（E44 + R5011/S5011，HTP 107.5 μm⁻¹）；Dinc et al., Org. Chem. Front. (2024)（反应型异山梨醇掺杂剂涂层）", "answer_method": "每步转角求螺距；(n_i × n_i+1)·前进方向 的符号定手性。", "distractor_mechanisms": [ "half_pitch", "double_pitch", "quarter_pitch", "reflection_wavelength", "opposite_handedness", "both_wrong" ], "four_choice_validation": "数值与正确值 > 10 nm；手性题四项为手性 × {p, p/2}。", "engine_families": [ "cholesteric_geometry" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/cholesteric.py", "checkers/mesoscale.py", "tools/build_cholesteric_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文参数确定性生成。", "principle": "胆甾相：指向矢绕螺旋轴均匀扭转，n 与 −n 等价。", "validation": "独立检查器投影解卷绕后线性拟合。", "limits": "理想均匀扭曲：不含缺陷线、表面锚定与螺距梯度；手性按题干给出的右手定则判断。", "gap": "Shaban 两种掺杂 + Dinc 两种涂层 + 模型浓度。", "template_review": "本轮新建（补 100–1000 空格），待人工审核。", "independent_checker": "checkers/mesoscale.py:cholesteric_quantity" }, { "id": "cholesteric_optics", "name": "胆甾液晶选择反射与扭曲力（推断）", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由螺距与题给折射率推断反射中心波长和带宽，或由螺距与浓度推断手性掺杂剂的螺旋扭曲力 HTP。", "domains": [ "chemistry" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "胆甾液晶指向矢场（每行 \"site x y z nx ny nz\"，每 5 nm 一点，1.5 μm，任意取向）；设计题给四份。", "physical_conditions": "理想均匀扭曲的螺旋（平面 Grandjean 织构）；λc = ⟨n⟩p，Δλ = Δn·p，p = 1/(HTP·c)；题干写明 Model conditions。", "input_scale": "1.5 μm 指向矢场", "reasoning_scale": "螺距 p（274–423 nm）", "scale_cells": [ "100-1000" ], "scale_limits": "按论文参数构建的模型；模型反射与实测相差约 1–2%。", "source_basis": "Shaban et al., Materials 17, 5080 (2024)（E44 + R5011/S5011，HTP 107.5 μm⁻¹）；Dinc et al., Org. Chem. Front. (2024)（反应型异山梨醇掺杂剂涂层）", "answer_method": "λc = ⟨n⟩p；Δλ = Δn·p；HTP = 1/(p c)。", "distractor_mechanisms": [ "extraordinary_index", "ordinary_index", "half_pitch", "no_index", "double_pitch", "central_wavelength", "relative_birefringence", "half_birefringence", "percent_not_fraction", "reflection_for_pitch", "nm_um_slip" ], "four_choice_validation": "与正确值 > 5–8 nm 或 5 μm⁻¹；升序排列，秩按批次轮换。", "engine_families": [ "cholesteric_optics" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/cholesteric.py", "checkers/mesoscale.py", "tools/build_cholesteric_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文参数确定性生成。", "principle": "布拉格选择反射：λc = ⟨n⟩p，带宽 Δn·p；HTP 由掺杂剂分子手性决定。", "validation": "独立检查器由拟合螺距与题干参数计算。", "limits": "模型值与实测相差约 1–2%（审核侧列出实测值）。", "gap": "与胆甾液晶几何相同：Shaban 两种掺杂 + Dinc 两种涂层 + 模型浓度。", "template_review": "本轮新建（补 100–1000 空格），待人工审核。", "independent_checker": "checkers/mesoscale.py:cholesteric_quantity" }, { "id": "cholesteric_design", "name": "胆甾液晶结构色设计", "ability": "design", "status": "pilot", "priority": 1, "concept": "在四份膜中选择：反射最接近目标色、左手且最接近目标、或在反射上限内掺杂量最少。", "domains": [ "chemistry" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "胆甾液晶指向矢场（每行 \"site x y z nx ny nz\"，每 5 nm 一点，1.5 μm，任意取向）；设计题给四份。", "physical_conditions": "理想均匀扭曲的螺旋（平面 Grandjean 织构）；λc = ⟨n⟩p，Δλ = Δn·p，p = 1/(HTP·c)；题干写明 Model conditions。", "input_scale": "1.5 μm 指向矢场", "reasoning_scale": "螺距 p（274–423 nm）", "scale_cells": [ "100-1000" ], "scale_limits": "按论文参数构建的模型；模型反射与实测相差约 1–2%。", "source_basis": "Shaban et al., Materials 17, 5080 (2024)（E44 + R5011/S5011，HTP 107.5 μm⁻¹）；Dinc et al., Org. Chem. Front. (2024)（反应型异山梨醇掺杂剂涂层）", "answer_method": "逐份拟合螺距与手性，按目标规则选择。", "distractor_mechanisms": [ "extraordinary_index", "half_pitch", "right_handed_closer", "right_handed", "reflects_too_red", "meets_but_more_dopant", "farther_from_target" ], "four_choice_validation": "恰好一个候选满足目标；每个错误选项注明误选原因。", "engine_families": [ "cholesteric_design" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/cholesteric.py", "checkers/mesoscale.py", "tools/build_cholesteric_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；资产由论文参数确定性生成。", "principle": "设计 = 推断的逆问题（选掺杂浓度或膜）。", "validation": "独立检查器（checkers/mesoscale.py:cholesteric_design）逐个文件把指向矢投影到垂直于螺旋轴的平面、解卷绕后线性拟合出螺距与手性，再按题干目标规则重新选择。", "limits": "非实测浓度的候选为按论文 HTP 计算的模型。", "gap": "3 题。", "template_review": "本轮新建（补 100–1000 空格），待人工审核。", "independent_checker": "checkers/mesoscale.py:cholesteric_design" }, { "id": "lattice_plane_geometry", "name": "晶面间距", "ability": "perception", "status": "existing_legacy", "priority": 5, "concept": "立方晶胞 (hkl) 晶面间距 d = a/√(h²+k²+l²)。", "domains": [ "materials" ], "output": "numeric", "output_forms": [ "numeric" ], "inputs": "晶胞参数、晶面指数。", "physical_conditions": "立方晶系。", "input_scale": "晶胞边长", "reasoning_scale": "晶面间距", "scale_cells": [ "0.1-1", "1-10" ], "scale_limits": "公式题，坐标仅提供晶格参数。", "source_basis": "COD", "answer_method": "立方晶系面间距解析公式 d = a/√(h²+k²+l²)。", "distractor_mechanisms": [ "a/(h+k+l)", "a·√(h²+k²+l²)", "diagonal_confusion" ], "four_choice_validation": "未实现（旧数值短答案，未改为四选一）。", "engine_families": [], "legacy_families": [ "cubic_plane_geometry" ], "legacy_qa": [ "MNP003", "MNP008", "MNP009" ], "code": [ "tools/recompute_materials_batch.py" ], "tests": [ "tests/test_materials_batch.py" ], "builder_modules": "旧 pipeline。", "principle": "d = a/√(h²+k²+l²)。", "validation": "旧专用脚本复算，未接入独立检查器；对应旧题不在 160 道挑选中。", "limits": "几何必要性弱（只用 a）。", "gap": "优先级低：易退化为公式题。", "template_review": "既有旧模块，未迁入题型族。", "independent_checker": "" }, { "id": "biopolymer_path_geometry", "name": "生物大分子路径与局部几何", "ability": "perception", "status": "existing_legacy", "priority": 6, "concept": "DNA/RNA 骨架路径、反密码子环、螺旋局部间距、催化裂隙等。", "domains": [ "biology" ], "output": "numeric", "output_forms": [ "numeric" ], "inputs": "PDB、链与残基选择。", "physical_conditions": "单一实验结构模型（PDB 主构象）。", "input_scale": "整条链（1–10 nm）", "reasoning_scale": "路径或局部片段", "scale_cells": [ "0.1-1", "1-10" ], "scale_limits": "各题定义不一，需统一标记原子。", "source_basis": "PDB 1BNA、1EHZ、1UBQ、6LYZ", "answer_method": "旧专用脚本（tools/recompute_bio_batch*.py）。", "distractor_mechanisms": [ "wrong_marker_atom", "chord_vs_path", "neighbor_residue" ], "four_choice_validation": "未实现（旧数值短答案，未改为四选一）。", "engine_families": [], "legacy_families": [ "dna_marker_path", "rna_backbone_path", "anticodon_loop_geometry", "helix_local_spacing", "donor_orientation_screen", "protein_extent_and_catalytic_cleft" ], "legacy_qa": [ "BNP003", "BNP005", "BNP006", "BNP009", "BNP011", "HBP002", "BNP004" ], "code": [ "tools/recompute_bio_batch.py", "tools/recompute_bio_batch2.py" ], "tests": [ "tests/test_bio_geometry.py" ], "builder_modules": "旧 pipeline。", "principle": "按每道旧题的定义（路径长度、弦长或局部间距）。", "validation": "旧专用脚本复算，未接入独立检查器；对应旧题不在 160 道挑选中。", "limits": "对应旧题在 2026-09-22 专项筛查中多数列为“小修后复查”；需先拆成可复用子族。", "gap": "需要先拆成若干可复用子族（路径长度、弦长、局部间距）。", "template_review": "既有旧模块，未迁入题型族。", "independent_checker": "" }, { "id": "stereo_relationship", "name": "立体关系判别", "ability": "perception", "status": "pilot", "priority": 1, "concept": "判断结构 X 相对 S0 是同一化合物（仅构象/取向不同）、对映体、非对映体还是构造异构体；需要在三维中区分旋转与镜像、构象改变与构型改变（会议 2 立体化学梯子第一级）。", "domains": [ "chemistry" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "S0.xyz 与 X.xyz（Å）；X 经刚性旋转平移，原子顺序可能不同。", "physical_conditions": "单键旋转可互变的结构视为同一化合物。", "input_scale": "两个分子", "reasoning_scale": "整分子立体构型（0.4–0.8 nm）", "scale_cells": [ "0.1-1" ], "scale_limits": "立体中心按第一配位层判定；与数据集标签不一致的实例拒绝。", "source_basis": "QM7-X 立体异构体与构象（CC BY 4.0），15 个分子的全部优化构象", "answer_method": "共价半径成键图 + 图不变量判定键连；四配位中心、锥形 S/P、氮杂环丙烷 N 的手性符号与双键顺反描述符判定构型关系。", "distractor_mechanisms": [ "conformation_mistaken_for_configuration", "rotation_mistaken_for_reflection", "partial_vs_full_inversion", "same_formula_assumed_same_bonding" ], "four_choice_validation": "四个固定类别恰好一个成立；批次内每类 2 例以平衡位置；独立检查器用自有实现复核。", "engine_families": [ "stereo_relationship" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/stereo.py", "task_families/kit.py", "checkers/stereo.py", "tools/build_family_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现 M0–M6；所有判定与数据集立体异构体标签交叉核对，不一致即拒绝。", "principle": "构型描述符在旋转与构象变化下不变、在镜像下全部翻转。", "validation": "生成端与独立检查器一致；数据集标签交叉核对。", "limits": "不给 R/S 描述符（需 CIP 优先级，RDKit 未安装）；7165 真对映体因数据集缺镜像构象被保守拒绝。", "gap": "R/S、E/Z 命名需 CIP 优先级；可在获准安装 RDKit 后加入。", "template_review": "本轮新建，待人工审核。", "independent_checker": "checkers/stereo.py:stereo_relationship" }, { "id": "stereo_property_inference", "name": "立体异构体性质推断", "ability": "inference", "status": "pilot", "priority": 1, "concept": "同一分子的两个或多个立体异构体，由三维构型推断哪一个的指定性质（偶极、能量或文献报道的活性）更高或落在哪个区间。", "domains": [ "chemistry" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "S0.xyz 与 X.xyz：同一分子两个非对映体各自的数据集最低能构象；X 刚性旋转。", "physical_conditions": "性质为数据集计算值或论文实测值，题干写明来源类型与条件。", "input_scale": "分子", "reasoning_scale": "立体中心周围与整分子取向", "scale_cells": [ "0.1-1" ], "scale_limits": "构型差异须由几何决定；性质差须超过阈值。", "source_basis": "QM7-X 立体异构体与构象（CC BY 4.0），15 个分子的全部优化构象", "answer_method": "由数据集 PBE0+MBD 能量与偶极得到 ΔE、Δμ 的符号；两者均须超过阈值（1 kcal/mol、0.10 e·Å）。", "distractor_mechanisms": [ "energy_direction_reversed", "dipole_direction_reversed", "both_reversed" ], "four_choice_validation": "四个陈述覆盖符号组合，恰好一个成立；位置按批次轮换。", "engine_families": [ "stereo_property_inference" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/stereo.py", "task_families/kit.py", "checkers/stereo.py", "tools/build_family_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现 M0–M6；所有判定与数据集立体异构体标签交叉核对，不一致即拒绝。", "principle": "立体构型 → 性质。", "validation": "独立检查器按距离矩阵与手性匹配数据集结构后重算。", "limits": "手性药物的活性需论文证据。", "gap": "仅 4 对满足阈值的非对映体；更多需下载 QM7-X 其他分卷。", "template_review": "本轮新建，待人工审核。", "independent_checker": "checkers/stereo.py:stereo_property_inference" }, { "id": "stereo_design_selection", "name": "立体构型设计选择", "ability": "design", "status": "pilot", "priority": 1, "concept": "给定 S0 与目标（能量降低 ≥1 kcal/mol），只允许改变构型（立体中心手性或双键顺反），从四个候选中选唯一满足者；陷阱：镜像（构型变但能量不变）、只改构象（能量更低但不允许）、构造异构体（键连不同）。", "domains": [ "chemistry" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "S0 与四个候选 XYZ（均刚性旋转；构造异构体原子顺序不同）；性质证据在审核侧。", "physical_conditions": "同 stereo_property_inference。", "input_scale": "分子", "reasoning_scale": "立体中心与整分子", "scale_cells": [ "0.1-1" ], "scale_limits": "候选须满足约束且互不等价（排除镜像/构象重复）。", "source_basis": "QM7-X 立体异构体与构象（CC BY 4.0），15 个分子的全部优化构象", "answer_method": "逐项判定与 S0 的关系（是否只改构型）+ 能量证据（数据集值；镜像按反演对称等于 S0）。", "distractor_mechanisms": [ "mirror_image_no_energy_change", "conformation_only_change", "constitution_changed" ], "four_choice_validation": "恰好一项同时满足约束与目标；独立检查器复核每一项。", "engine_families": [ "stereo_design_selection" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/stereo.py", "task_families/kit.py", "checkers/stereo.py", "tools/build_family_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现 M0–M6；所有判定与数据集立体异构体标签交叉核对，不一致即拒绝。", "principle": "设计 = 推断的逆问题。", "validation": "独立检查器重算关系与能量差。", "limits": "计算证据只对所述理论水平成立。", "gap": "3 个分子；目标暂只有降低能量。", "template_review": "本轮新建，待人工审核。", "independent_checker": "checkers/stereo.py:stereo_design_selection" }, { "id": "force_path_derivative", "name": "受力沿路径的一阶能量变化", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由 F = −∂E/∂r 与两结构间位移推断沿指定路径在 B 处的能量方向导数：几何（位移方向）+ 物理条件（受力）→ 性质。", "domains": [ "quantum" ], "output": "choice", "output_forms": [ "numeric", "choice" ], "inputs": "A、B 两个 XYZ（同原子序、同坐标系）+ B 处全原子受力表。", "physical_conditions": "PBE0+MBD 总力；直线路径；方向在题干中给定（A→B 或 B→A）。", "input_scale": "分子最大间距", "reasoning_scale": "全部原子参与（分子尺度 0.4–0.8 nm）", "scale_cells": [ "0.1-1" ], "scale_limits": "局部方向导数，不是 E(B)−E(A)，不证明极小点。", "source_basis": "QM7-X（CC BY 4.0）", "answer_method": "Decimal 与浮点投影求和一致。", "distractor_mechanisms": [ "sign_convention", "heavy_atoms_only", "trapezoid_energy_estimate", "abs_projection_sum", "magnitude_product" ], "four_choice_validation": "与正确值 > 0.05 eV；升序排列，秩按批次平衡；路径方向在实例间变化以削弱“选正数”捷径。", "engine_families": [ "force_path_derivative" ], "legacy_families": [ "force_displacement_projection", "force_displacement_projection_comparison" ], "legacy_qa": [ "QNP001", "QNI001", "QNI002", "QNI003" ], "code": [ "task_families/force_path.py", "builder_modules/m4_construction/force_projection.py", "tools/build_family_assets.py", "checkers/families.py" ], "tests": [ "tests/test_task_families.py", "tests/test_force_projection.py", "tests/test_checkers.py" ], "builder_modules": "M1 资产由 tools/build_family_assets.py 从 QM7-X 提取并与已发布旧题坐标/受力逐项核对。", "principle": "dE/dλ = −Σ F_i(B)·(dr_i/dλ)。", "validation": "两种求和一致；四项逐一核验。", "limits": "仍依赖题干给出物理关系；推断深度有限。", "gap": "可扩到“受力是否指向降低能量的方向”的结论选择题。", "template_review": "本轮新建，待人工审核。", "independent_checker": "checkers/families.py:force_path" }, { "id": "kinematic_extinction", "name": "晶体衍射消光判别", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由晶胞内全部原子坐标与运动学结构因子推断哪一个反射强度为零；优先选择由基元/滑移而非仅中心化导致的消光。", "domains": [ "materials" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "常规晶胞全部原子分数坐标表 + 晶胞参数 + 原子序数权重。", "physical_conditions": "运动学近似；零角度原子序数权重；忽略热振动。", "input_scale": "晶胞边长", "reasoning_scale": "晶胞边长（相位求和跨越整个晶胞）", "scale_cells": [ "0.1-1", "1-10" ], "scale_limits": "弱反射（|F|/F000 < 0.05）不作选项；非立方时 (h k l) 取 0–4，并排除彼此对称等价（同 d、同 |F|）的干扰项，避免一次排除两项。", "source_basis": "COD（NaCl、金刚石、SALEM-2、MOF-5；金红石、板钛矿、ZnO、α-石英）", "answer_method": "对学生看到的同一坐标表求 F(hkl)；|F|/F000 ≤ 1e-6 判为消光。非立方晶胞以“换轴误用消光条件”（指数换轴后的反射才消光）代替中心化规则作为错误机制。", "distractor_mechanisms": [ "wrong_rule:I", "wrong_rule:F", "wrong_rule:F+d", "identical_atom_assumption", "weak_not_absent", "axis_confusion" ], "four_choice_validation": "恰好一项消光、三项 ≥ 0.05 F000；另记录 P/I/F/F+d 规则能否单独答对。", "engine_families": [ "kinematic_extinction" ], "legacy_families": [ "basis_phase_extinction", "bcc_superlattice_extinction", "centering_type_comparison", "sublattice_scattering_contrast" ], "legacy_qa": [ "MNI002", "MNI003", "MNI005", "MNI008", "MNI009", "MNI010" ], "code": [ "task_families/extinction.py", "tools/recompute_materials_batch.py", "checkers/families.py" ], "tests": [ "tests/test_task_families.py", "tests/test_materials_batch.py", "tests/test_checkers.py" ], "builder_modules": "M1 直接读取已发布 CIF/XYZ；M5 记录规则捷径。", "principle": "F(hkl) = Σ Z_j exp[2πi(hx+ky+lz)]。", "validation": "独立检查器（checkers/families.py:extinction）对学生看到的同一坐标表分别累加 cos 与 sin 项求 F(hkl)，逐项判定消光或非零（≥ 0.05 F000）。", "limits": "NaCl、SALEM-2、MOF-5 的正确项仅需中心化规则即可答对（已在 rule_shortcuts 中披露）。", "gap": "旧 MOF-5 题来源误记为 COD 4118891（应为 1516287），旧“ZIF-8”实为未取代咪唑的 SALEM-2；新族已更正，旧目录待修。", "template_review": "本轮新建，待人工审核。", "independent_checker": "checkers/families.py:extinction" }, { "id": "bragg_angle_inference", "name": "首个衍射峰（布拉格角）", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由晶胞全部原子坐标判断哪一个反射最先出现（跳过消光反射），再用布拉格定律求其 2θ；不同于只代入给定 d 的公式题。", "domains": [ "materials" ], "output": "choice", "output_forms": [ "numeric", "choice" ], "inputs": "常规晶胞全部原子分数坐标表 + 晶胞参数；原子序数权重；波长。", "physical_conditions": "运动学近似、零角度原子序数权重、一级衍射。", "input_scale": "晶胞", "reasoning_scale": "晶面间距", "scale_cells": [ "0.1-1", "1-10" ], "scale_limits": "只需晶胞与原子位置；若只用晶胞边长而不算结构因子，会误选被消光的反射（这正是一种错误机制）。", "source_basis": "COD", "answer_method": "立方：h ≥ k ≥ l ≥ 0 的低指数反射；其他晶系：|h|、|k|、|l| ≤ 4 的全部反射（Friedel 对取一个），d 由倒格矢求，取 |F|≠0 的最小 2θ；等价反射同角度视为一个峰。非立方的登记错误包括套用立方公式 d = a/√(h²+k²+l²)。", "distractor_mechanisms": [ "lowest_index_ignoring_extinction", "assumed_lattice_rule", "theta_not_two_theta", "second_allowed_peak", "d_equals_a", "cubic_d_formula", "d_equals_c", "bragg_missing_factor_two", "strongest_not_first", "index_sum_for_root" ], "four_choice_validation": "与正确值 > 0.3°；升序排列，秩按批次轮换。 枚举探针发现正确项多为 C（错误机制几乎都给出更小的角），v0.3.0 加入三种给出更大角的错误（布拉格式漏 2、把最强反射当第一个峰、立方公式把根号写成指数和），并把 d = a 的迷惑程度调为 2；立方晶胞即使经通用读取器也走立方路径。", "engine_families": [ "first_diffraction_peak" ], "legacy_families": [ "bragg_geometry_inference" ], "legacy_qa": [ "MNI001", "MNI004", "MNI006", "MNI007" ], "code": [ "task_families/crystal.py", "checkers/migrated.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；旧 MNI004/006/007 由新版取代（同时更正 MOF-5 来源为 COD 1516287）。", "principle": "布拉格定律 λ = 2d sinθ，加运动学结构因子判定哪些低指数反射不消光。", "validation": "独立检查器（checkers/migrated.py:first_diffraction_peak）对 h、k、l ≤ 5 的全部反射用自己的结构因子求和，取 |F| ≠ 0 的最小 2θ，并核对来源文件哈希。", "limits": "运动学近似、零角度原子序数权重，不含原子散射因子的角度依赖、热振动与反常散射；只问一级衍射；不支持部分占位。", "gap": "未含原子散射因子角度依赖。", "template_review": "本轮迁移新建，待人工审核。", "independent_checker": "checkers/migrated.py:first_diffraction_peak" }, { "id": "scattering_model_inference", "name": "散射/FRET 模型推断", "ability": "inference", "status": "pilot", "priority": 1, "concept": "由结构几何与给定模型参数推断可观测量：FRET 效率（点探针、给定 R0）与 Guinier 近似下的归一化小角散射强度（等权点散射体、给定 q）。题干给出模型输入但不给公式。", "domains": [ "chemistry", "biology" ], "output": "choice", "output_forms": [ "numeric", "choice" ], "inputs": "PDB 链 ATOM 片段（FRET）或整分子重原子 XYZ（Guinier）。", "physical_conditions": "Förster 点偶极模型（R0 含取向与光谱因子）；Guinier 近似仅在 qRg ≤ 1.3 出题。", "input_scale": "蛋白（1–10 nm）", "reasoning_scale": "全局尺度", "scale_cells": [ "1-10", "10-100" ], "scale_limits": "模型假设需人工审核。暂无数据源的格：chemistry 1-10（规划器不据此给出路线）。", "source_basis": "PDB（含 7ARQ DNA 折纸约简点表）+ 教科书/论文模型", "answer_method": "FRET：直线距离 + E=1/(1+(r/R0)^6)；Guinier：等权 Rg + exp(−q²Rg²/3)。", "distractor_mechanisms": [ "path_length_distance", "complement", "closest_atom_pair", "r_equals_R0_default", "wrong_acceptor_atom", "missing_one_third", "half_dmax_as_rg", "amplitude_not_intensity", "unit_mixups" ], "four_choice_validation": "与正确值 > 0.02–0.03；升序排列，秩按批次轮换。FRET 可由题设 R0 列表中选取使目标秩可达的值（某些秩只在 E < 0.5 或 E > 0.5 时可达；枚举探针发现只用固定 R0 时正确项总是最大）。 Guinier：q 必须恰为题干显示的两位小数（之前更精细的 q 会使题干与答案不一致）；枚举实例设 strict_rank。", "engine_families": [ "fret_efficiency", "guinier_intensity" ], "legacy_families": [ "conditional_guinier_inference", "conditional_fret_inference", "fret_range_mismatch_inference" ], "legacy_qa": [ "BNI001", "BNI002", "BNI004" ], "code": [ "checkers/migrated.py", "task_families/scattering.py", "tools/build_assembly_assets.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "族引擎内等价实现；旧 BNI004 由新版取代。", "principle": "Guinier：qRg ≲ 1.3；FRET：E = 1/(1+(r/R0)^6)。", "validation": "独立检查器（checkers/migrated.py）：FRET 从题干点名的原子取坐标、从题干读 R0，按直线距离重算效率；Guinier 用成对距离恒等式求等权 Rg（出题端用质心公式），核对 qRg ≤ 1.3，并核对点集与已发布资产或源 PDB 一致。", "limits": "FRET 为点偶极模型，R0 为题设值，不含染料连接臂与取向分布；Guinier 只在小 q 区间成立，等权点散射体不等于电子密度。", "gap": "R0 为题设虚拟值，不对应具体染料。", "template_review": "本轮迁移新建，待人工审核。", "independent_checker": "checkers/migrated.py:fret_efficiency, guinier_intensity", "excluded_cells": [ "chemistry 1-10" ] }, { "id": "evidence_inference_choice", "name": "论文证据支持的物理推断选择", "ability": "inference", "status": "planned", "priority": 3, "concept": "几何特征 + 论文给出的关系 → 性质或结论；证据只给审核方。", "domains": [ "chemistry", "biology" ], "output": "choice", "output_forms": [ "choice", "numeric" ], "inputs": "学生几何条件与选项；审核侧保留论文原文定位、条件及答案依据。", "physical_conditions": "按论文适用范围写入题干。", "input_scale": "按实例", "reasoning_scale": "按实例", "scale_cells": [ "0.1-1" ], "scale_limits": "未知不能冒充错误。", "source_basis": "论文（HBI001/HBI002 氢键红移、刚度查表为已有例）", "answer_method": "证据映射 + 数值校验。", "distractor_mechanisms": [ "reverse_trend", "outside_validity_range", "confused_quantity" ], "four_choice_validation": "需证据映射与区间不重叠。", "engine_families": [], "legacy_families": [ "geometry_redshift_inference", "geometry_conditioned_stiffness_lookup" ], "legacy_qa": [ "HBI001", "HBI002" ], "code": [], "tests": [], "builder_modules": "旧 pipeline M2 证据模块。", "principle": "模板审查因果与适用条件；实例检查引用和唯一正确选项。", "validation": "需建立具体题型的证据映射和干扰项验证；尚未实施通用语义验证。", "limits": "论文中的答案证据不默认给被测模型，必要物理条件必须写在题目里。", "gap": "待建立首个经证据支持的通用模板。 已由 secondary_structure（生物 0.1–1）与 binding_evidence_choice（化学 1–10）部分实现。 2026-10-16：论文“证据 → 结论”已由 evidence_quantity 与 evidence_elimination 实现（HBI001/HBI002 由 CNI027/CNI028 取代）。", "template_review": "待建立首个经证据支持的模板。", "independent_checker": "" }, { "id": "structure_comparison_inference", "name": "结构比较推断", "ability": "inference", "status": "existing_legacy", "priority": 6, "concept": "两结构/两链之间的几何比较及其结论边界。", "domains": [ "biology", "chemistry" ], "output": "numeric", "output_forms": [ "numeric", "choice" ], "inputs": "两个结构。", "physical_conditions": "按每道旧题给出的两个结构与比较条件。", "input_scale": "按实例", "reasoning_scale": "按实例", "scale_cells": [ "0.1-1", "1-10" ], "scale_limits": "多题只做算术比较，推断成分弱。", "source_basis": "PDB", "answer_method": "旧专用脚本（见对应旧题的计算记录）。", "distractor_mechanisms": [ "reverse_comparison", "overgeneralization" ], "four_choice_validation": "未实现（旧数值短答案，未改为四选一）。", "engine_families": [], "legacy_families": [ "cross_chain_gyration_comparison", "cross_protein_gyration_comparison", "disulfide_bond_length_comparison", "helix_regularity_cross_protein", "helix_regularity_inference", "terminal_vs_global_extent", "assembly_extent_arithmetic", "contact_evidence_scope", "substituent_effect_on_distal_geometry" ], "legacy_qa": [ "CNI004", "BNI003", "BNI005", "BNI007", "BNI008", "BNI006", "CNI002", "CNI003", "CNI005", "CNI006", "CNI001" ], "code": [ "tools/recompute_bio_batch2.py" ], "tests": [ "tests/test_bio_geometry2.py" ], "builder_modules": "旧 pipeline。", "principle": "按每道旧题的定义。", "validation": "旧专用脚本复算，未接入独立检查器；对应旧题不在 160 道挑选中。", "limits": "对应旧题在 2026-09-22 专项筛查中多数列为“小修后复查”；需先确认哪些比较真正需要推断。", "gap": "需要先确认哪些比较真正需要推断；否则并入感知族。", "template_review": "既有旧模块，未迁入题型族。", "independent_checker": "" }, { "id": "electronic_property_from_geometry", "name": "电子性质（能隙、偶极）", "ability": "inference", "status": "rebuild_needed", "priority": 8, "concept": "旧题直接给出能级/偶极向量，删去几何仍可作答。", "domains": [ "quantum" ], "output": "numeric", "output_forms": [ "numeric" ], "inputs": "OE62/QM7-X 能级列表或偶极矢量。", "physical_conditions": "给定泛函。", "input_scale": "分子", "reasoning_scale": "无（几何非必要）", "scale_cells": [], "scale_limits": "几何非必要。", "source_basis": "OE62、QM7-X", "answer_method": "算术（旧题）。", "distractor_mechanisms": [], "four_choice_validation": "不适用。", "engine_families": [], "legacy_families": [ "homo_lumo_gap", "gap_method_comparison", "cross_molecule_gap_comparison", "dipole_magnitude_change" ], "legacy_qa": [ "QNI004", "QNI005", "QNI006", "QNI007", "QNI008", "QNI009" ], "code": [], "tests": [], "builder_modules": "旧 pipeline。", "principle": "算术（由给定能级相减等），不需要几何。", "validation": "无独立验证：旧题直接给出能级或偶极向量。", "limits": "删去几何仍可作答，因此不扩量；重建方向见 gap。", "gap": "重建方向：改为 conformer_target_selection 式的“由结构选性质”题，而不是给出能级。", "template_review": "筛查判定 rebuild。", "independent_checker": "" }, { "id": "conformer_target_selection", "name": "构象设计选择", "ability": "design", "status": "pilot", "priority": 1, "concept": "给定起始构象 S0、允许修改（仅单键旋转：原子、键连与立体中心构型不变）和目标性质（最低能量或最大偶极），从四个真实候选构象中选出唯一满足目标者。", "domains": [ "quantum", "chemistry" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "S0 与四个候选的 XYZ（Å）；性质证据只在审核侧。", "physical_conditions": "性质为 QM7-X PBE0+MBD 单点值（DFTB3+MBD 优化几何）。", "input_scale": "S0 最大间距", "reasoning_scale": "整分子构象（0.4–0.8 nm）", "scale_cells": [ "0.1-1" ], "scale_limits": "计算证据，不是实验构象分布或自由能；不是开放式生成。", "source_basis": "QM7-X（CC BY 4.0）", "answer_method": "逐项检查约束（原子、键连图、立体中心带符号体积、与 S0 不同、偶极矢量一致）；去除同一/镜像构象；最优项领先第二名 ≥ 阈值（能量 0.0434 eV，偶极 0.10 e·Å）。", "distractor_mechanisms": [ "real_candidate_worse_by_computed_property", "compactness_heuristic (选 Rg 最小/最大；选择时优先让正确项不是极值)", "minimal_change_heuristic (选与 S0 最接近者；记录诊断)" ], "four_choice_validation": "四个候选均满足约束；唯一最优；数据集 ID 不出现在学生包；凑不齐则记录失败。", "engine_families": [ "conformer_target_selection" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/conformer_design.py", "tools/build_family_assets.py", "checkers/families.py" ], "tests": [ "tests/test_task_families.py", "tests/test_checkers.py" ], "builder_modules": "旧 M3 仍拒绝 design；本族在族引擎内实现独立约束与唯一性检查，未改动旧门槛。", "principle": "候选选择 + 计算性质证据。", "validation": "约束与唯一性；性质值来自数据集，未独立重算 DFT。", "limits": "未独立复算 PBE0+MBD；目标只对所述理论水平成立。", "gap": "论文 S0→S1 优化案例（design_choice）仍缺实例。", "template_review": "本轮新建，待人工审核。用户 2026-09-28 确认：以计算性质为证据的构象选择算设计题。", "independent_checker": "checkers/families.py:conformer_selection" }, { "id": "design_choice", "name": "有证据的结构优化选择（论文案例）", "ability": "design", "status": "pilot", "priority": 2, "concept": "从论文中记录在案的结构优化构题：作者为某个目标刻意改了一处结构特征（芳香墙加长、门户取代基加大、孔口收窄），并对每个变体都测了性质。题干给出目标（实测性质的阈值）与四个只用结构描述呈现的候选；实测表留在审核侧，所以这是设计选择，不是查表。", "domains": [ "chemistry", "materials" ], "output": "choice", "output_forms": [ "choice" ], "inputs": "candidates.txt（四个候选的结构描述，逐项转述并带原文位置）；实测性质表与原文位置只在审核侧。", "physical_conditions": "按论文的实测条件写入题干（缓冲液与温度、溶剂与温度、暴露压力与温度）。", "input_scale": "候选结构（分子夹–染料复合物、大环空腔、框架孔口）", "reasoning_scale": "决定性质的那一处几何（芳香墙长轴 0.70–0.92 nm；C–H···X⁻ 接触 0.31 nm；孔口 0.32–0.80 nm）", "scale_cells": [ "0.1-1" ], "scale_limits": "尺度取决定目标性质的那一处几何，不取整个候选分子或整块晶体。", "source_basis": "2026-10-19 下载的三篇 CC BY 全文（本地 inputs/papers/，不入库）：Vincent 2025（分子夹芳香墙 H1→H2，Table 1 的 14 种染料 × 2 主体）、Rando 2025（竹环脲门户取代基 BnBU/BU1/BU2，Table 1 与 Table S3 的 10 种阴离子）、Chetry 2026（MOF 孔口与 D₂/H₂ 分离，Table 1 与 TDS 结果）。设计卡 docs/assets/families/design/*.json 逐项记录原文位置。", "answer_method": "逐个候选、逐条约束比对实测值；恰好一个候选满足全部约束，且必须是原文选定的那一个。", "distractor_mechanisms": [ "measured_inferior_analogue（同篇论文测过但不达标的同类结构）", "violates_constraint（主性质达标却破坏另一条约束，如最窄孔把容量压到 0.2 mmol g⁻¹）", "host_walls_not_extended / guest_not_extended / neither_extended（只改一侧的 π 延长）", "extended_walls_weaken_this_guest（实测反例：延长墙反而变弱）", "strongest_binder_cue（绝对结合最强但选择性方向错）", "distorted_cavity（取代基一样大，位置不同导致空腔扭曲）", "solvent_change_insufficient（换溶剂不改变几何）", "narrowest_pore_cue / pore_too_wide / interpenetrated_network（孔口几何的三种误判）" ], "four_choice_validation": "四个候选必须对每条受约束的性质都有实测值且带原文位置（“未测过”不会被当成“不行”）；每个候选与每个阈值之间必须有 margin（默认 1.2 倍）的距离；恰好一个候选满足全部约束。", "engine_families": [ "design_choice" ], "legacy_families": [], "legacy_qa": [], "code": [ "task_families/paper_design.py", "checkers/paper_design.py" ], "tests": [ "tests/test_paper_design.py" ], "builder_modules": "族引擎内实现；设计卡人工转录，候选结构描述与实测值各带原文位置供 L1 对照。", "principle": "设计 = 给定目标选结构；正确答案由论文的实测值确定，干扰项是同一篇论文做过、测过但不达标的结构。", "validation": "独立检查器（checkers/paper_design.py:design_choice）读取哈希核对的设计卡，核对 candidates.txt 与卡片逐行一致，从题干文本中重新解析每个阈值（卡片只提供比较方向），用 Decimal 重新判定，并要求唯一满足者即原文选定者。单侧界（原文只给 “> 16”）只允许判定其能判定的一侧，另一侧直接报错。", "limits": "程序保证：四个候选都有实测值、恰好一个满足全部约束、该候选即原文选定者、题干印出的阈值就是代码执行的阈值。程序不能保证：所给结构描述是否足以推出答案而非靠记忆（著名材料有被认出的风险），以及结构描述是否忠于原文；两者须 L1 对照原文位置核对，难度由 L4 判定。Chetry 2026 严格说是“在已有材料中筛选”而非“为目标改造结构”，是否计入路线① 待导师审定。", "gap": "第一批 6 道（3 篇论文，每篇两个目标共用一张实测表）。只覆盖化学 C4a/C4b 与材料 M4a，都不是空白子领域；尚未覆盖生物、量子，也未覆盖 C5 反应与催化（检索中未找到既开放获取、又有四个候选的实测性能表的优化论文）。", "template_review": "2026-10-19 由 planned 转 pilot（导师设计题路线①），待 L1/L2 人工审核；L1 须逐项对照原文位置。", "independent_checker": "checkers/paper_design.py:design_choice" }, { "id": "open_structure_design", "name": "开放结构生成", "ability": "design", "status": "blocked", "priority": 10, "concept": "输出新结构；可能有多个有效解。", "domains": [ "chemistry", "materials" ], "output": "structure", "output_forms": [ "structure" ], "inputs": "起始结构、可变部分、目标、约束与输出结构格式。", "physical_conditions": "按目标。", "input_scale": "按实例", "reasoning_scale": "按实例", "scale_cells": [], "scale_limits": "暂无评价器。", "source_basis": "—", "answer_method": "需结构合法性、约束和目标评价器。", "distractor_mechanisms": [], "four_choice_validation": "不适用。", "engine_families": [], "legacy_families": [], "legacy_qa": [], "code": [], "tests": [], "builder_modules": "未开放。", "principle": "输出可能有多个有效结构，不能要求与唯一坐标逐字相同。", "validation": "必须有结构合法性、约束和目标评价器。", "limits": "暂无通用评价器，不计入完成。", "gap": "保留路线。", "template_review": "保留路线，当前不开放。", "independent_checker": "" }, { "status": "pilot", "priority": 1, "domains": [ "quantum", "chemistry" ], "output": "choice", "input_scale": "整个分子（13–56 个原子）", "reasoning_scale": "整分子转动惯量（分子最大原子间距 0.5–1.2 nm）", "scale_cells": [ "0.1-1", "1-10" ], "scale_limits": "推理需要整个分子的质量分布；大于 60 个原子的主体分子不出题（超出常见转动光谱范围）。", "inputs": "XYZ（QM7-X 优化几何或 SAMPL9 客体结构，按行号计数）。", "physical_conditions": "刚性转子、给定平衡几何；题干写明最丰同位素质量、h 与原子质量单位；不含振动平均、离心畸变与超精细结构。", "source_basis": "QM7-X（CC BY 4.0）、SAMPL9 客体（仓库内已有资产，不新下载）", "legacy_families": [], "legacy_qa": [], "code": [ "task_families/rotational.py", "checkers/rotational.py", "enumerators.py" ], "tests": [ "tests/test_rotational.py" ], "builder_modules": "族引擎内实现（M3–M5）；枚举器 enumerators.py。", "template_review": "2026-10-06 新建，待 L1/L2 人工审核。", "id": "rotational_line", "name": "转动跃迁频率", "ability": "inference", "engine_families": [ "rotational_line" ], "output_forms": [ "numeric", "choice" ], "concept": "由分子几何预测转动光谱：质心 → 惯量张量 → 主转动惯量 → 转动常数 A ≥ B ≥ C → J = 1 能级 → 1_01、1_11 或 1_10 ← 0_00 跃迁频率。几何决定可观测谱线（量子力学刚性转子）。", "answer_method": "质量加权、平移到质心的惯量张量，循环 Jacobi 对角化；跃迁频率按非对称陀螺 J = 1 能级（B+C、A+C、A+B）；以张量迹不变量自检。", "distractor_mechanisms": [ "other_J1_level", "linear_rotor_2B", "unrotated_tensor_diagonal", "origin_not_centre_of_mass", "heavy_atoms_only", "four_pi_squared", "polar_moment_as_I", "average_atomic_weights", "equal_masses", "single_constant", "hbar_instead_of_h" ], "four_choice_validation": "与正确值相差 > 2%（且 ≥ 20 个末位），干扰项之间 > 1%；升序排列，秩按批次轮换；枚举实例设 strict_rank。2026-10-06 探针 runs/enum-v32：99 个候选接受 81，独立检查全部一致；1_10 线答案几乎不在 A、1_01 线几乎不在 D（其余能级在物理上位于一侧），三条线合起来位置均衡。", "principle": "刚性转子：X = h/(8π²I_x)；非对称陀螺 J = 1 的三个能级分别为 B+C（1_01）、A+C（1_11）、A+B（1_10）。", "validation": "独立检查器（checkers/rotational.py:rotational_line）从题干读取同位素质量、h 与 u，核对附件与源文件逐字一致，用 Decimal 累加质心与惯量张量，以三次特征方程的三角闭式解求主惯量，按自己的 J = 1 能级表重算频率，并核对四个选项与答案键。", "limits": "平衡几何不是振动平均结构（r_e ≠ r_0），与实测谱线可差约 1%；SAMPL9 客体为铵正离子；不评估跃迁的偶极强度。", "gap": "尚无 J = 2 ← 1 等更高跃迁与离心畸变；题干不给能级公式（考查是否知道非对称陀螺能级标号）。", "independent_checker": "checkers/rotational.py:rotational_line" }, { "status": "pilot", "priority": 1, "domains": [ "quantum", "chemistry" ], "output": "choice", "input_scale": "整个分子（13–56 个原子）", "reasoning_scale": "整分子转动惯量（分子最大原子间距 0.5–1.2 nm）", "scale_cells": [ "0.1-1", "1-10" ], "scale_limits": "推理需要整个分子的质量分布；大于 60 个原子的主体分子不出题（超出常见转动光谱范围）。", "inputs": "XYZ（QM7-X 优化几何或 SAMPL9 客体结构，按行号计数）。", "physical_conditions": "刚性转子、给定平衡几何；题干写明最丰同位素质量、h 与原子质量单位；不含振动平均、离心畸变与超精细结构。", "source_basis": "QM7-X（CC BY 4.0）、SAMPL9 客体（仓库内已有资产，不新下载）", "legacy_families": [], "legacy_qa": [], "code": [ "task_families/rotational.py", "task_families/chem_names.py", "checkers/rotational.py", "enumerators.py" ], "tests": [ "tests/test_rotational.py", "tests/test_chem_names.py" ], "builder_modules": "族引擎内实现（M3–M5）；枚举器 enumerators.py。", "template_review": "2026-10-06 新建，待 L1/L2 人工审核。", "id": "isotopologue_design", "name": "单氘代位点设计", "ability": "design", "engine_families": [ "isotopologue_design" ], "output_forms": [ "choice" ], "concept": "为替代法（Kraitchman）结构测定选择单氘代位点：四个候选 H 中，换成 D 后使指定转动跃迁位移最大者。设计 = 转动谱线推断的逆问题；位移取决于到主轴的距离，而不只是到质心的距离。 题干写明每个候选 H 所连原子及其官能团角色（如“H10 连在甲基碳 C1 上”）。", "answer_method": "对每个候选 H 换成 D 质量，重新计算质心、惯量张量与跃迁频率，取绝对位移最大者；要求领先第二名 ≥ 15% 且 ≥ 0.5 MHz。", "distractor_mechanisms": [ "farthest_from_centre_of_mass", "best_for_other_line", "best_for_single_constant", "smaller_shift" ], "four_choice_validation": "恰好一个候选位移最大且领先足够；正确项按批次目标位置放置。枚举器优先提出“离质心更远的 H 是干扰项”的集合，并按约 1:3 加入捷径能答对的集合；runs/enum-v32 中捷径命中 52/524，改进后的候选中为 90/610（约 15%，低于随机）。", "principle": "同位素取代改变质量分布与质心，ΔI 取决于取代原子到各主轴的距离；谱线位移为两个转动常数变化之和。", "validation": "独立检查器（checkers/rotational.py:isotopologue_design）从题干读取质量（含 D）、h 与 u，核对候选均为 H、选项与候选列表一致，逐个替换质量后用 Decimal 张量与三次方程闭式解重算位移，要求唯一最大且领先足够，并核对答案键。 检查器还逐条核对题干中“Hn is bonded to Xm”的连接说法（自己的共价半径规则，取最近原子）。", "limits": "几何不随同位素改变（忽略零点振动差异）；不评估合成可行性、谱线强度与对称等价位点的统计权重。", "gap": "尚未包含双取代、13C 取代与 Kraitchman 坐标精度（位点靠近主轴时不确定度大）的定量设计。", "independent_checker": "checkers/rotational.py:isotopologue_design" }, { "status": "pilot", "priority": 1, "domains": [ "chemistry" ], "output": "choice", "input_scale": "整个分子（14 个原子）", "reasoning_scale": "给体–受体或氢–受体距离（0.15–0.5 nm）", "scale_cells": [ "0.1-1" ], "scale_limits": "分子内单个接触的局部几何。", "inputs": "XYZ（论文 SI 的计算构象，按行号计数）。", "physical_conditions": "单一计算构象，坐标原样；不含振动平均与溶剂。", "source_basis": "Altun, Bleda & Trindle, Molecules 26, 2623 (2021)（CC BY 4.0）SI 第 3–6 页坐标（仓库内已有资产）", "legacy_families": [], "legacy_qa": [], "code": [ "task_families/hbond.py", "checkers/hbonds.py", "task_families/chem_names.py" ], "tests": [ "tests/test_hbond.py" ], "builder_modules": "族引擎内实现（M3–M5）；数据只有 4 个构象，未写枚举器。", "template_review": "2026-10-13 新建，待 L1/L2 人工审核。", "id": "hbond_geometry", "name": "氢键几何量", "ability": "perception", "engine_families": [ "hbond_geometry" ], "output_forms": [ "numeric", "choice" ], "concept": "分子内氢键 D–H···A 的几何量：给体–受体距离、氢–受体距离或 D–H···A 角；原子按化学角色命名（如羟基氧、羰基氧、酰胺氮）。", "answer_method": "指定原子的欧氏距离或以 H 为顶点的向量夹角；共价半径规则确认 D–H 成键、H–A 不成键。", "distractor_mechanisms": [ "h_acceptor_instead", "donor_acceptor_instead", "path_through_h", "linear_assumption", "covalent_d_h", "other_acceptor", "angle_at_donor", "angle_at_acceptor", "supplement", "acceptor_side" ], "four_choice_validation": "距离与正确值相差 > 0.03 Å、角度 > 3°；升序排列，秩按批次轮换。", "principle": "氢键几何由给体、氢、受体三个原子的相对位置决定；常见混淆是把 D···A 与 H···A 互换、把角度顶点放错。", "validation": "独立检查器（checkers/hbonds.py:hbond_geometry）从题干读出三个原子行号与所问量，用 Decimal 距离和余弦定理重算，并用自己的共价半径确认成键关系。", "limits": "只测几何量，不据此判定氢键强弱、能量或光谱位移。", "gap": "只有一篇论文的 4 个构象；扩量需要更多含分子内氢键的结构（如 GEOM、QM7-X 中的羟基 / 酰胺分子）。", "independent_checker": "checkers/hbonds.py:hbond_geometry" }, { "status": "pilot", "priority": 1, "domains": [ "chemistry" ], "output": "choice", "input_scale": "整个分子（14 个原子）", "reasoning_scale": "给体–受体或氢–受体距离（0.15–0.5 nm）", "scale_cells": [ "0.1-1" ], "scale_limits": "分子内单个接触的局部几何。", "inputs": "XYZ（论文 SI 的计算构象，按行号计数）。", "physical_conditions": "单一计算构象，坐标原样；不含振动平均与溶剂。", "source_basis": "Altun, Bleda & Trindle, Molecules 26, 2623 (2021)（CC BY 4.0）SI 第 3–6 页坐标（仓库内已有资产）", "legacy_families": [], "legacy_qa": [], "code": [ "task_families/hbond.py", "checkers/hbonds.py", "task_families/chem_names.py" ], "tests": [ "tests/test_hbond.py" ], "builder_modules": "族引擎内实现（M3–M5）；数据只有 4 个构象，未写枚举器。", "template_review": "2026-10-13 新建，待 L1/L2 人工审核。", "id": "hbond_criteria", "name": "按几何判据识别氢键", "ability": "inference", "engine_families": [ "hbond_criteria" ], "output_forms": [ "choice" ], "concept": "给定操作判据（H···A ≤ d、D–H···A ≥ θ），在四个候选接触中判断哪一个构成分子内氢键；考查“只看给体–受体距离不够，氢要指向受体”。", "answer_method": "逐个候选计算 H···A 与 D–H···A 角，恰好一个同时满足两项判据；每个候选与阈值至少相差 0.10 Å / 5°。", "distractor_mechanisms": [ "donor_acceptor_close", "distance_only", "angle_only", "neither" ], "four_choice_validation": "恰好一个候选满足两项判据；其余各记录不满足的原因；正确项按批次目标位置放置。", "principle": "氢键的几何判据同时要求距离与方向；给体与受体靠近而氢背向受体时不构成氢键。", "validation": "独立检查器（checkers/hbonds.py:hbond_criteria）从题干读出判据与各候选的构象和原子，逐个重算并要求恰好一个满足。", "limits": "判据是题设操作定义，不是氢键的普适定义；不判断能量。", "gap": "同上：构象来源有限。", "independent_checker": "checkers/hbonds.py:hbond_criteria" }, { "status": "pilot", "priority": 1, "output": "choice", "output_forms": [ "choice" ], "legacy_families": [], "legacy_qa": [], "inputs": "evidence.txt（论文事实逐条转述，E1–En）；氢键题另附论文 SI 构象 XYZ。", "physical_conditions": "按论文的实验或计算条件写入证据条目。", "source_basis": "第 1 步下载的论文全文（本地 inputs/papers/，不入库）与 Altun 2021 SI；证据卡 docs/assets/families/evidence/*.json 逐条记录原文位置。", "code": [ "task_families/evidence.py", "checkers/evidence.py", "tools/build_evidence_assets.py" ], "tests": [ "tests/test_evidence.py" ], "builder_modules": "族引擎内实现（M3–M5）；证据卡人工转录，每条带原文位置供 L1 对照。", "template_review": "2026-10-16 新建（导师第六次会议“证据 → 结论”），待 L1/L2 人工审核；L1 须逐条对照原文位置。", "id": "evidence_quantity", "name": "论文证据 → 计算 → 结论", "ability": "inference", "domains": [ "quantum", "chemistry" ], "input_scale": "证据卡（论文事实）", "reasoning_scale": "由证据算出的几何量（0.26 nm–0.86 μm）", "scale_cells": [ "0.1-1", "10-100", "100-1000" ], "scale_limits": "尺度取所算几何量（间距、厚度、莫尔周期、螺距、给体–受体距离等）。", "concept": "给出论文中的若干事实（数值与观测），先算一个几何量（载流子间距、环路面积、轨道临界场、等面积转角、涡旋数、反射带宽、HTP 比值、给体–受体距离差），再判断论文的关键结论。", "answer_method": "数值由代码从证据卡计算；四个选项 = 数值（正确 / 登记的错误做法）× 结论（原文结论 / 原文排除的解释），恰好一个两者都对。", "distractor_mechanisms": [ "rejected_conclusion（原文排除的解释）", "wrong_constant（如 h/e 代替 h/2e）", "wrong_input_fact（如用总密度代替有效密度）", "wrong_formula（如垂直场公式、只取单一方向）", "confused_quantity（如 H···A 代替 D···A、中心代替带宽）" ], "four_choice_validation": "两个数值相差 ≥ 规定间隔且显示不同；四个组合齐全；独立检查器以 Decimal 复算并逐项解析选项。", "principle": "把论文结论放回它依赖的几何量上：先算对量，再选对解释。", "validation": "独立检查器（checkers/evidence.py:evidence_quantity）读取哈希核对的证据卡，核对 evidence.txt 与卡片逐条一致、数字逐个印在条目中，用不同算法复算两个数值，并要求选项正好是四个组合、只有一个正确。", "limits": "程序保证数值与组合结构；证据转录、结论措辞是否忠于原文须人工对照原文位置（L1）。选项是两个二元判断的组合（格式检查记为低严重度）。", "gap": "第一批 9 道（7 篇论文）；尚未覆盖材料、生物。", "independent_checker": "checkers/evidence.py:evidence_quantity", "engine_families": [ "evidence_quantity" ] }, { "status": "pilot", "priority": 1, "output": "choice", "output_forms": [ "choice" ], "legacy_families": [], "legacy_qa": [], "inputs": "evidence.txt（论文事实逐条转述，E1–En）；氢键题另附论文 SI 构象 XYZ。", "physical_conditions": "按论文的实验或计算条件写入证据条目。", "source_basis": "第 1 步下载的论文全文（本地 inputs/papers/，不入库）与 Altun 2021 SI；证据卡 docs/assets/families/evidence/*.json 逐条记录原文位置。", "code": [ "task_families/evidence.py", "checkers/evidence.py", "tools/build_evidence_assets.py" ], "tests": [ "tests/test_evidence.py" ], "builder_modules": "族引擎内实现（M3–M5）；证据卡人工转录，每条带原文位置供 L1 对照。", "template_review": "2026-10-16 新建（导师第六次会议“证据 → 结论”），待 L1/L2 人工审核；L1 须逐条对照原文位置。", "id": "evidence_elimination", "name": "论文证据 → 排除 → 结论", "ability": "inference", "domains": [ "quantum", "chemistry" ], "input_scale": "证据卡（论文观测）", "reasoning_scale": "证据所描述结构的特征尺度（0.26 nm–0.45 μm）", "scale_cells": [ "0.1-1", "10-100", "100-1000" ], "scale_limits": "尺度取证据所描述结构的特征长度（莫尔晶胞、涡旋间距、螺距、O···O 距离）。", "concept": "给出论文中的若干观测，四个候选解释中只有一个与全部观测一致；其余三个是论文讨论并排除的解释（或超出证据的说法）。", "answer_method": "证据卡为每个解释写明对相关观测的预期；代码逐条比对观测，恰好一个解释无矛盾且为原文结论，其余每个至少与一条给学生的事实矛盾。", "distractor_mechanisms": [ "rejected_alternative（原文排除的解释）", "overreach（超出证据的结论）", "surface_cue（只看表面线索，如有键径即判氢键）" ], "four_choice_validation": "每个预期都对应某条观测；恰好一个解释存活且为原文结论；独立检查器重新比对。", "principle": "结论要经得起每一条证据；其他解释必须被具体证据排除。", "validation": "独立检查器（checkers/evidence.py:evidence_elimination）读取哈希核对的证据卡，核对事实与选项，重新比对预期与观测，要求唯一存活者为原文结论。", "limits": "排除逻辑由程序执行；各解释的“预期”由人从原文整理，其科学正确性须 L1 对照原文核对。", "gap": "第一批 4 道（4 篇论文）。", "independent_checker": "checkers/evidence.py:evidence_elimination", "engine_families": [ "evidence_elimination" ] } ] }, "student_packets": [ { "id": "FA-ANG-BCD", "family": "named_bond_angle", "ability": "perception", "question": "The supplied XYZ is one beta-cyclodextrin host conformer (147 atoms, angstrom). Atoms C4–O3–C37 form the bridging ether linkage between two glucose units, O3 bonded to C4 and C37 as in the source PDB CONECT record (C4 = row 4, O3 = row 45, C37 = row 37; rows counted from 1 after the two XYZ header lines). What is the C4–O3–C37 bond angle at O3 in this supplied conformer?", "scope": "SAMPL9 提供的单一 β-CD 构象；按行号指定 PDB 原子名；只测该构象，不优化、不推断结合。", "inputs": [ { "name": "BCD.xyz", "format": "xyz", "unit": "angstrom", "text": "147\nCoordinates in angstrom; atoms numbered from 1.\nC 10.975 5.501 1.308\nC 9.906 5.181 0.265\nC 10.478 4.258 -0.819\nC 11.757 4.879 -1.391\nC 12.764 5.152 -0.277\nC 13.949 5.967 -0.810\nC 12.032 2.969 5.868\nC 10.644 2.851 5.349\nC 10.582 3.034 3.829\nC 11.288 4.260 3.431\nC 12.723 4.231 3.955\nC 13.618 5.427 3.625\nC 15.437 -0.903 7.009\nC 13.986 -1.333 6.971\nC 13.229 -0.412 6.009\nC 13.420 0.837 6.460\nC 14.904 1.396 6.570\nC 15.121 2.708 7.213\nC 19.189 -2.627 3.669\nC 18.386 -3.655 4.496\nC 17.051 -3.029 4.869\nC 17.277 -1.722 5.591\nC 18.177 -0.801 4.771\nC 18.610 0.440 5.611\nC 19.009 -2.324 -1.639\nC 18.626 -3.644 -0.974\nC 18.047 -3.406 0.405\nC 19.039 -2.628 1.238\nC 19.375 -1.335 0.515\nC 20.439 -0.479 1.245\nC 16.071 0.636 -4.915\nC 15.937 -0.889 -4.972\nC 16.248 -1.483 -3.606\nC 17.628 -1.041 -3.173\nC 17.698 0.490 -3.141\nC 19.079 1.036 -2.821\nC 12.444 4.271 -3.634\nC 11.970 3.092 -4.493\nC 12.864 1.872 -4.258\nC 14.311 2.253 -4.501\nC 14.734 3.488 -3.711\nC 16.080 4.043 -4.152\nO 8.783 4.575 0.907\nO 9.530 4.121 -1.882\nO 12.299 3.883 -2.279\nO 12.119 6.046 0.689\nO 14.910 6.073 0.207\nO 10.118 1.562 5.724\nO 9.183 3.067 3.419\nO 11.306 4.287 1.980\nO 12.652 4.157 5.407\nO 14.820 5.191 3.920\nO 13.865 -2.702 6.565\nO 11.826 -0.713 6.034\nO 12.786 1.828 5.432\nO 15.560 0.428 7.430\nO 14.494 2.740 8.498\nO 18.177 -4.847 3.743\nO 16.293 -3.928 5.696\nO 15.981 -1.093 5.714\nO 19.379 -1.466 4.416\nO 19.351 1.331 4.816\nO 17.691 -4.343 -1.829\nO 17.745 -4.662 1.013\nO 18.439 -2.350 2.487\nO 19.914 -1.607 -0.792\nO 21.579 -1.202 1.589\nO 14.581 -1.188 -5.398\nO 16.199 -2.921 -3.699\nO 17.839 -1.565 -1.854\nO 17.383 0.975 -4.473\nO 20.081 0.584 -3.722\nO 10.599 2.773 -4.186\nO 12.488 0.808 -5.154\nO 15.091 1.153 -4.046\nO 13.782 4.580 -3.947\nO 16.027 4.385 -5.538\nH 13.277 6.294 4.192\nH 13.549 5.640 2.559\nH 9.087 3.764 1.320\nH 9.370 4.996 -2.243\nH 15.152 5.183 0.472\nH 10.673 0.893 5.317\nH 8.771 3.818 3.852\nH 14.857 5.007 4.862\nH 14.252 -2.781 5.690\nH 11.519 -0.591 6.935\nH 13.557 2.577 8.368\nH 17.694 -4.608 2.949\nH 16.806 -4.094 6.490\nH 18.790 1.606 4.087\nH 16.916 -3.784 -1.929\nH 18.568 -5.148 1.100\nH 21.980 -1.517 0.775\nH 13.984 -0.839 -4.732\nH 16.843 -3.191 -4.358\nH 19.811 0.838 -4.607\nH 10.558 2.533 -3.257\nH 12.592 1.133 -6.051\nH 15.799 3.590 -6.025\nH 10.566 6.201 2.041\nH 9.589 6.104 -0.212\nH 10.699 3.295 -0.370\nH 11.536 5.808 -1.913\nH 13.109 4.199 0.226\nH 14.420 5.458 -1.699\nH 13.596 6.954 -1.194\nH 12.002 2.982 6.970\nH 10.020 3.608 5.806\nH 11.071 2.166 3.332\nH 10.754 5.142 3.814\nH 13.230 3.342 3.571\nH 15.995 -1.564 7.709\nH 13.551 -1.223 7.963\nH 13.629 -0.537 4.996\nH 12.924 1.151 7.431\nH 15.363 1.368 5.576\nH 14.742 3.517 6.559\nH 16.216 2.894 7.330\nH 20.158 -3.038 3.398\nH 18.935 -3.902 5.405\nH 16.490 -2.823 3.959\nH 17.722 -1.920 6.566\nH 17.652 -0.442 3.882\nH 17.726 0.938 6.031\nH 19.223 0.092 6.473\nH 19.529 -2.537 -2.589\nH 19.513 -4.283 -0.858\nH 17.130 -2.826 0.291\nH 19.948 -3.211 1.372\nH 18.470 -0.757 0.381\nH 20.685 0.372 0.638\nH 19.961 -0.107 2.175\nH 15.909 1.045 -5.919\nH 16.650 -1.278 -5.718\nH 15.535 -1.123 -2.871\nH 18.378 -1.450 -3.880\nH 16.948 0.861 -2.422\nH 19.047 2.135 -2.858\nH 19.356 0.760 -1.794\nH 11.798 5.147 -3.824\nH 12.037 3.365 -5.534\nH 12.758 1.534 -3.211\nH 14.473 2.421 -5.576\nH 14.760 3.244 -2.636\nH 16.870 3.297 -3.996\nH 16.339 4.933 -3.558\n" } ], "options": [ { "label": "A", "value": "105.31", "unit": "degree" }, { "label": "B", "value": "109.47", "unit": "degree" }, { "label": "C", "value": "111.70", "unit": "degree" }, { "label": "D", "value": "116.03", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ANG-WP6", "family": "named_bond_angle", "ability": "perception", "question": "The supplied XYZ is one WP6 (carboxylated pillar[6]arene) host conformer (150 atoms, angstrom); labels are element plus XYZ row. Atoms C3–C1–C4 form an internal angle of the phenylene ring C1-C4-C5-C2-C6-C3 (C3 = row 3, C1 = row 1, C4 = row 4; rows counted from 1 after the two XYZ header lines). What is the C3–C1–C4 bond angle at C1 in this supplied conformer?", "scope": "SAMPL9 单一 WP6 构象；只问该环内角，不证明整环平面性。", "inputs": [ { "name": "WP6.xyz", "format": "xyz", "unit": "angstrom", "text": "150\nCoordinates in angstrom; atoms numbered from 1.\nC 5.066 1.219 -1.643\nC 5.319 -1.213 -0.267\nC 4.798 0.033 -2.350\nC 5.199 1.187 -0.231\nC 5.320 -0.026 0.489\nC 4.941 -1.181 -1.634\nH 5.280 2.123 0.320\nH 4.821 -2.116 -2.178\nC 4.530 0.003 -3.858\nH 5.073 -0.854 -4.279\nH 5.032 0.860 -4.328\nO 5.266 2.377 -2.381\nO 5.769 -2.370 0.352\nC 6.340 3.215 -1.875\nH 7.111 2.615 -1.372\nH 5.913 3.923 -1.155\nC 6.593 -3.209 -0.504\nH 5.937 -3.916 -1.024\nH 7.134 -2.609 -1.248\nC 7.064 4.004 -3.001\nC 7.670 -3.998 0.291\nO 7.958 3.382 -3.659\nO 8.739 -3.376 0.588\nO 6.801 5.247 -3.085\nO 7.454 -5.241 0.463\nC 1.110 1.219 -5.209\nC 2.428 -1.213 -4.740\nC 0.364 0.033 -5.330\nC 2.400 1.187 -4.618\nC 3.083 -0.027 -4.362\nC 1.055 -1.181 -5.096\nH 2.918 2.122 -4.413\nH 0.524 -2.116 -5.264\nC -1.076 0.003 -5.852\nH -1.169 -0.854 -6.533\nH -1.232 0.860 -6.521\nO 0.571 2.377 -5.751\nO 3.189 -2.371 -4.820\nC 1.547 3.215 -6.428\nH 2.367 2.615 -6.844\nH 1.956 3.922 -5.699\nC 2.860 -3.209 -5.961\nH 2.081 -3.916 -5.654\nH 2.486 -2.609 -6.802\nC 0.934 4.004 -7.618\nC 4.086 -3.999 -6.497\nO 0.729 5.247 -7.433\nO 4.127 -5.241 -6.223\nO 0.811 3.382 -8.721\nO 4.878 -3.376 -7.274\nC -3.956 1.220 -3.566\nC -2.891 -1.213 -4.473\nC -4.434 0.033 -2.980\nC -2.799 1.188 -4.387\nC -2.236 -0.026 -4.851\nC -3.886 -1.181 -3.462\nH -2.363 2.123 -4.733\nH -4.297 -2.116 -3.086\nC -5.606 0.003 -1.994\nH -6.242 -0.853 -2.254\nH -6.264 0.860 -2.194\nO -4.695 2.377 -3.370\nO -2.580 -2.370 -5.172\nC -4.794 3.215 -4.553\nH -4.744 2.615 -5.472\nH -3.957 3.923 -4.543\nC -3.733 -3.209 -5.457\nH -3.856 -3.916 -4.629\nH -4.648 -2.609 -5.554\nC -6.130 4.005 -4.617\nC -3.584 -3.998 -6.787\nO -6.072 5.248 -4.347\nO -3.326 -5.241 -6.687\nO -7.147 3.383 -5.063\nO -3.861 -3.376 -7.862\nC -5.066 1.219 1.643\nC -5.319 -1.213 0.267\nC -4.798 0.033 2.350\nC -5.199 1.187 0.231\nC -5.320 -0.026 -0.489\nC -4.941 -1.181 1.634\nH -5.280 2.123 -0.320\nH -4.821 -2.116 2.178\nC -4.530 0.003 3.858\nH -5.073 -0.854 4.279\nH -5.032 0.860 4.328\nO -5.266 2.377 2.381\nO -5.769 -2.370 -0.352\nC -6.340 3.215 1.875\nH -7.111 2.615 1.372\nH -5.913 3.923 1.155\nC -6.593 -3.209 0.504\nH -5.937 -3.916 1.024\nH -7.134 -2.609 1.248\nC -7.064 4.004 3.001\nC -7.670 -3.998 -0.291\nO -6.801 5.247 3.085\nO -7.454 -5.241 -0.463\nO -7.958 3.382 3.659\nO -8.739 -3.376 -0.588\nC -1.110 1.219 5.209\nC -2.428 -1.213 4.740\nC -0.364 0.033 5.330\nC -2.400 1.187 4.618\nC -3.083 -0.027 4.362\nC -1.055 -1.181 5.096\nH -2.918 2.122 4.413\nH -0.524 -2.116 5.264\nC 1.076 0.003 5.852\nH 1.169 -0.854 6.533\nH 1.232 0.860 6.521\nO -0.571 2.377 5.751\nO -3.189 -2.371 4.820\nC -1.547 3.215 6.428\nH -2.367 2.615 6.844\nH -1.956 3.922 5.699\nC -2.860 -3.209 5.961\nH -2.081 -3.916 5.654\nH -2.486 -2.609 6.802\nC -0.934 4.004 7.618\nC -4.086 -3.999 6.497\nO -0.729 5.247 7.433\nO -4.127 -5.241 6.223\nO -0.811 3.382 8.721\nO -4.878 -3.376 7.274\nC 3.956 1.220 3.566\nC 2.891 -1.213 4.473\nC 4.434 0.033 2.980\nC 2.799 1.188 4.387\nC 2.236 -0.026 4.851\nC 3.886 -1.181 3.462\nH 2.363 2.123 4.733\nH 4.297 -2.116 3.086\nC 5.606 0.003 1.994\nH 6.242 -0.853 2.254\nH 6.264 0.860 2.194\nO 4.695 2.377 3.370\nO 2.580 -2.370 5.172\nC 4.794 3.215 4.553\nH 4.744 2.615 5.472\nH 3.957 3.923 4.543\nC 3.733 -3.209 5.457\nH 3.856 -3.916 4.629\nH 4.648 -2.609 5.554\nC 6.130 4.005 4.617\nC 3.584 -3.998 6.787\nO 6.072 5.248 4.347\nO 3.326 -5.241 6.687\nO 7.147 3.383 5.063\nO 3.861 -3.376 7.862\n" } ], "options": [ { "label": "A", "value": "116.70", "unit": "degree" }, { "label": "B", "value": "117.63", "unit": "degree" }, { "label": "C", "value": "119.94", "unit": "degree" }, { "label": "D", "value": "122.32", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ANG-DMBCD", "family": "named_bond_angle", "ability": "perception", "question": "The supplied XYZ is one heptakis(2,6-di-O-methyl)-beta-cyclodextrin host conformer (189 atoms, angstrom). Atoms C3–O2–CH3-C45 form an exocyclic methyl-ether linkage: ring carbon C3, ether oxygen O2 and its methyl carbon (row 45) (C3 = row 3, O2 = row 44, CH3-C45 = row 45; rows counted from 1 after the two XYZ header lines). What is the C3–O2–CH3-C45 bond angle at O2 in this supplied conformer?", "scope": "SAMPL9 单一 DM-β-CD 构象；只测该醚键角；典型值只作干扰机制，不评分。", "inputs": [ { "name": "DMBCD.xyz", "format": "xyz", "unit": "angstrom", "text": "189\nCoordinates in angstrom; atoms numbered from 1.\nC 10.975 5.501 1.308\nC 9.906 5.181 0.265\nC 10.478 4.258 -0.819\nC 11.757 4.879 -1.391\nC 12.764 5.152 -0.277\nC 13.949 5.967 -0.810\nC 12.032 2.969 5.868\nC 10.644 2.851 5.349\nC 10.582 3.034 3.829\nC 11.288 4.260 3.431\nC 12.723 4.231 3.955\nC 13.618 5.427 3.625\nC 15.437 -0.903 7.009\nC 13.986 -1.333 6.971\nC 13.229 -0.412 6.009\nC 13.420 0.837 6.460\nC 14.904 1.396 6.570\nC 15.121 2.708 7.213\nC 19.189 -2.627 3.669\nC 18.386 -3.655 4.496\nC 17.051 -3.029 4.869\nC 17.277 -1.722 5.591\nC 18.177 -0.801 4.771\nC 18.610 0.440 5.611\nC 19.009 -2.324 -1.639\nC 18.626 -3.644 -0.974\nC 18.047 -3.406 0.405\nC 19.039 -2.628 1.238\nC 19.375 -1.335 0.515\nC 20.439 -0.479 1.245\nC 16.071 0.636 -4.915\nC 15.937 -0.889 -4.972\nC 16.248 -1.483 -3.606\nC 17.628 -1.041 -3.173\nC 17.698 0.490 -3.141\nC 19.079 1.036 -2.821\nC 12.444 4.271 -3.634\nC 11.970 3.092 -4.493\nC 12.864 1.872 -4.258\nC 14.311 2.253 -4.501\nC 14.734 3.488 -3.711\nC 16.080 4.043 -4.152\nO 8.783 4.575 0.907\nO 9.530 4.121 -1.882\nC 9.292 5.422 -2.419\nO 12.299 3.883 -2.279\nO 12.119 6.046 0.689\nO 14.910 6.073 0.207\nC 14.979 7.446 0.593\nO 10.118 1.562 5.724\nO 9.183 3.067 3.419\nC 8.570 4.184 4.064\nO 11.306 4.287 1.980\nO 12.652 4.157 5.407\nO 14.820 5.191 3.920\nC 15.475 6.446 4.103\nO 13.865 -2.702 6.565\nO 11.826 -0.713 6.034\nC 11.369 -0.531 7.375\nO 12.786 1.828 5.432\nO 15.560 0.428 7.430\nO 14.494 2.740 8.498\nC 15.389 3.392 9.400\nO 18.177 -4.847 3.743\nO 16.293 -3.928 5.696\nC 17.056 -4.176 6.877\nO 15.981 -1.093 5.714\nO 19.379 -1.466 4.416\nO 19.351 1.331 4.816\nC 20.615 1.527 5.451\nO 17.691 -4.343 -1.829\nO 17.745 -4.662 1.013\nC 18.970 -5.385 1.143\nO 18.439 -2.350 2.487\nO 19.914 -1.607 -0.792\nO 21.579 -1.202 1.589\nC 22.596 -0.263 1.942\nO 14.581 -1.188 -5.398\nO 16.199 -2.921 -3.699\nC 17.157 -3.323 -4.679\nO 17.839 -1.565 -1.854\nO 17.383 0.975 -4.473\nO 20.081 0.584 -3.722\nC 21.256 1.361 -3.487\nO 10.599 2.773 -4.186\nO 12.488 0.808 -5.154\nC 12.642 1.292 -6.488\nO 15.091 1.153 -4.046\nO 13.782 4.580 -3.947\nO 16.027 4.385 -5.538\nC 16.800 5.572 -5.720\nH 13.277 6.294 4.192\nH 13.549 5.640 2.559\nH 9.087 3.764 1.320\nH 8.572 5.353 -3.234\nH 10.228 5.837 -2.795\nH 8.896 6.071 -1.638\nH 15.719 7.564 1.385\nH 14.004 7.772 0.955\nH 15.268 8.051 -0.267\nH 10.673 0.893 5.317\nH 7.520 4.237 3.777\nH 9.076 5.101 3.762\nH 8.646 4.065 5.145\nH 16.520 6.277 4.360\nH 14.988 6.997 4.907\nH 15.417 7.024 3.180\nH 14.252 -2.781 5.690\nH 10.303 -0.752 7.429\nH 11.542 0.500 7.681\nH 11.914 -1.203 8.038\nH 14.939 3.433 10.392\nH 15.584 4.405 9.048\nH 16.326 2.837 9.448\nH 17.694 -4.608 2.949\nH 16.507 -4.856 7.528\nH 17.232 -3.235 7.400\nH 18.011 -4.625 6.605\nH 21.217 2.215 4.857\nH 21.132 0.571 5.534\nH 20.461 1.944 6.446\nH 16.916 -3.784 -1.929\nH 18.773 -6.352 1.605\nH 19.662 -4.818 1.766\nH 19.409 -5.536 0.157\nH 23.505 -0.798 2.218\nH 22.257 0.337 2.787\nH 22.800 0.388 1.093\nH 13.984 -0.839 -4.732\nH 17.145 -4.409 -4.775\nH 18.150 -2.996 -4.372\nH 16.906 -2.871 -5.639\nH 22.046 1.038 -4.164\nH 21.582 1.223 -2.456\nH 21.036 2.414 -3.661\nH 10.558 2.533 -3.257\nH 12.365 0.508 -7.193\nH 13.681 1.579 -6.653\nH 11.998 2.159 -6.637\nH 16.780 5.861 -6.771\nH 17.829 5.385 -5.414\nH 16.381 6.375 -5.114\nH 10.566 6.201 2.041\nH 9.589 6.104 -0.212\nH 10.699 3.295 -0.370\nH 11.536 5.808 -1.913\nH 13.109 4.199 0.226\nH 14.420 5.458 -1.699\nH 13.596 6.954 -1.194\nH 12.002 2.982 6.970\nH 10.020 3.608 5.806\nH 11.071 2.166 3.332\nH 10.754 5.142 3.814\nH 13.230 3.342 3.571\nH 15.995 -1.564 7.709\nH 13.551 -1.223 7.963\nH 13.629 -0.537 4.996\nH 12.924 1.151 7.431\nH 15.363 1.368 5.576\nH 14.742 3.517 6.559\nH 16.216 2.894 7.330\nH 20.158 -3.038 3.398\nH 18.935 -3.902 5.405\nH 16.490 -2.823 3.959\nH 17.722 -1.920 6.566\nH 17.652 -0.442 3.882\nH 17.726 0.938 6.031\nH 19.223 0.092 6.473\nH 19.529 -2.537 -2.589\nH 19.513 -4.283 -0.858\nH 17.130 -2.826 0.291\nH 19.948 -3.211 1.372\nH 18.470 -0.757 0.381\nH 20.685 0.372 0.638\nH 19.961 -0.107 2.175\nH 15.909 1.045 -5.919\nH 16.650 -1.278 -5.718\nH 15.535 -1.123 -2.871\nH 18.378 -1.450 -3.880\nH 16.948 0.861 -2.422\nH 19.047 2.135 -2.858\nH 19.356 0.760 -1.794\nH 11.798 5.147 -3.824\nH 12.037 3.365 -5.534\nH 12.758 1.534 -3.211\nH 14.473 2.421 -5.576\nH 14.760 3.244 -2.636\nH 16.870 3.297 -3.996\nH 16.339 4.933 -3.558\n" } ], "options": [ { "label": "A", "value": "36.14", "unit": "degree" }, { "label": "B", "value": "107.62", "unit": "degree" }, { "label": "C", "value": "109.47", "unit": "degree" }, { "label": "D", "value": "110.93", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-TOR-1CRN-G20", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 19–21 of chain A from PDB entry 1CRN (crambin, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Gly20, defined by atoms C(19)–N(20)–CA(20)–C(20), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 19–21 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "inputs": [ { "name": "1CRN-A20-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 136 N PRO A 19 3.329 4.795 -4.543 1.00 4.28 N\nATOM 137 CA PRO A 19 2.792 5.376 -5.797 1.00 5.38 C\nATOM 138 C PRO A 19 3.573 6.540 -6.322 1.00 6.30 C\nATOM 139 O PRO A 19 3.260 7.045 -7.422 1.00 9.62 O\nATOM 140 CB PRO A 19 1.358 5.766 -5.472 1.00 5.87 C\nATOM 141 CG PRO A 19 1.223 5.694 -3.993 1.00 6.47 C\nATOM 142 CD PRO A 19 2.421 4.941 -3.408 1.00 6.45 C\nATOM 143 N GLY A 20 4.565 7.047 -5.559 1.00 4.94 N\nATOM 144 CA GLY A 20 5.366 8.191 -6.018 1.00 5.39 C\nATOM 145 C GLY A 20 5.007 9.481 -5.280 1.00 5.03 C\nATOM 146 O GLY A 20 5.535 10.510 -5.730 1.00 7.34 O\nATOM 147 N THR A 21 4.181 9.438 -4.262 1.00 4.10 N\nATOM 148 CA THR A 21 3.767 10.609 -3.513 1.00 3.94 C\nATOM 149 C THR A 21 5.017 11.397 -3.042 1.00 3.96 C\nATOM 150 O THR A 21 5.947 10.757 -2.523 1.00 5.82 O\nATOM 151 CB THR A 21 2.992 10.188 -2.225 1.00 4.13 C\nATOM 152 OG1 THR A 21 2.051 9.144 -2.623 1.00 5.45 O\nATOM 153 CG2 THR A 21 2.260 11.349 -1.551 1.00 5.41 C\nEND\n" } ], "options": [ { "label": "A", "value": "106.3", "unit": "degree" }, { "label": "B", "value": "-52.7", "unit": "degree" }, { "label": "C", "value": "7.3", "unit": "degree" }, { "label": "D", "value": "73.7", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-TOR-1UBQ-V26", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 25–27 of chain A from PDB entry 1UBQ (ubiquitin, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion ψ of Val26, defined by atoms N(26)–CA(26)–C(26)–N(27), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 25–27 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "inputs": [ { "name": "1UBQ-A26-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 188 N ASN A 25 35.139 21.624 14.662 1.00 9.43 N\nATOM 189 CA ASN A 25 35.590 21.945 13.302 1.00 10.96 C\nATOM 190 C ASN A 25 35.238 23.382 12.920 1.00 9.68 C\nATOM 191 O ASN A 25 36.066 24.109 12.333 1.00 9.33 O\nATOM 192 CB ASN A 25 35.064 20.957 12.255 1.00 16.78 C\nATOM 193 CG ASN A 25 35.541 21.418 10.871 1.00 22.31 C\nATOM 194 OD1 ASN A 25 36.772 21.623 10.676 1.00 25.66 O\nATOM 195 ND2 ASN A 25 34.628 21.595 9.920 1.00 24.70 N\nATOM 196 N VAL A 26 34.007 23.745 13.250 1.00 6.52 N\nATOM 197 CA VAL A 26 33.533 25.097 12.978 1.00 5.53 C\nATOM 198 C VAL A 26 34.441 26.099 13.684 1.00 4.42 C\nATOM 199 O VAL A 26 34.883 27.090 13.093 1.00 3.40 O\nATOM 200 CB VAL A 26 32.060 25.257 13.364 1.00 3.86 C\nATOM 201 CG1 VAL A 26 31.684 26.749 13.342 1.00 7.25 C\nATOM 202 CG2 VAL A 26 31.152 24.421 12.477 1.00 8.12 C\nATOM 203 N LYS A 27 34.734 25.822 14.949 1.00 2.64 N\nATOM 204 CA LYS A 27 35.596 26.715 15.736 1.00 4.14 C\nATOM 205 C LYS A 27 36.975 26.826 15.107 1.00 5.58 C\nATOM 206 O LYS A 27 37.579 27.926 15.159 1.00 4.11 O\nATOM 207 CB LYS A 27 35.715 26.203 17.172 1.00 3.97 C\nATOM 208 CG LYS A 27 34.343 26.445 17.898 1.00 7.45 C\nATOM 209 CD LYS A 27 34.509 26.077 19.360 1.00 9.02 C\nATOM 210 CE LYS A 27 33.206 26.311 20.122 1.00 12.90 C\nATOM 211 NZ LYS A 27 33.455 25.910 21.546 1.00 15.47 N\nEND\n" } ], "options": [ { "label": "A", "value": "-58.4", "unit": "degree" }, { "label": "B", "value": "-46.4", "unit": "degree" }, { "label": "C", "value": "46.4", "unit": "degree" }, { "label": "D", "value": "133.6", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-TOR-6LYZ-T43", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 42–44 of chain A from PDB entry 6LYZ (hen egg-white lysozyme, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Thr43, defined by atoms C(42)–N(43)–CA(43)–C(43), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 42–44 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "inputs": [ { "name": "6LYZ-A43-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 327 N ALA A 42 7.552 14.357 14.323 1.00 4.92 N\nATOM 328 CA ALA A 42 8.427 15.463 14.730 1.00 7.33 C\nATOM 329 C ALA A 42 8.807 15.523 16.211 1.00 7.56 C\nATOM 330 O ALA A 42 7.964 15.283 17.103 1.00 10.23 O\nATOM 331 CB ALA A 42 7.647 16.751 14.435 1.00 7.78 C\nATOM 332 N THR A 43 10.071 15.848 16.432 1.00 7.52 N\nATOM 333 CA THR A 43 10.622 16.061 17.776 1.00 6.27 C\nATOM 334 C THR A 43 11.637 17.199 17.672 1.00 10.16 C\nATOM 335 O THR A 43 12.218 17.448 16.593 1.00 4.28 O\nATOM 336 CB THR A 43 11.235 14.726 18.234 1.00 5.70 C\nATOM 337 OG1 THR A 43 12.261 14.469 17.281 1.00 6.25 O\nATOM 338 CG2 THR A 43 10.231 13.604 18.241 1.00 4.23 C\nATOM 339 N ASN A 44 11.827 17.859 18.804 1.00 6.22 N\nATOM 340 CA ASN A 44 12.810 18.940 18.949 1.00 7.48 C\nATOM 341 C ASN A 44 13.223 19.117 20.411 1.00 7.41 C\nATOM 342 O ASN A 44 12.369 19.302 21.304 1.00 5.52 O\nATOM 343 CB ASN A 44 12.215 20.256 18.406 1.00 5.16 C\nATOM 344 CG ASN A 44 12.029 20.200 16.912 1.00 4.50 C\nATOM 345 OD1 ASN A 44 13.198 20.204 16.162 1.00 4.85 O\nATOM 346 ND2 ASN A 44 10.952 20.211 16.342 1.00 4.85 N\nEND\n" } ], "options": [ { "label": "A", "value": "154.7", "unit": "degree" }, { "label": "B", "value": "-156.6", "unit": "degree" }, { "label": "C", "value": "-143.6", "unit": "degree" }, { "label": "D", "value": "36.4", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FP-QM7X-7001", "family": "force_path_derivative", "ability": "inference", "question": "Structures A and B of the same molecule share atom order and one Cartesian frame (angstrom). The table gives the total PBE0+MBD force on every atom at B (eV/angstrom), with F_i = −∂E/∂r_i. Along the straight path r_i(λ) = r_i(A) + λ[r_i(B) − r_i(A)], what is dE/dλ at λ = 1 (that is, at B), in eV? Do not realign, mass-weight or normalize the displacement.", "scope": "QM7-X 分子 7001：A 为 DFTB3+MBD 优化结构，B 为配对位移结构；B 处 PBE0+MBD 总力；只问 λ=1 处方向导数。", "inputs": [ { "name": "A.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nA: Geom-m7001-i1-c1-opt (DFTB3+MBD optimized reference), angstrom\nC -1.73542300 1.96017300 -0.68988500\nC -0.22056000 1.80182100 -0.58889200\nC 0.21380200 0.48333300 -0.01277600\nC 1.12292100 0.26725100 0.99468600\nN 1.36468500 -1.05760300 1.32428700\nC 0.65514200 -1.87411700 0.58503800\nS -0.38472800 -1.06666000 -0.59403000\nH -1.99344400 2.92876900 -1.11325700\nH -2.20344000 1.88426700 0.28906000\nH -2.16479200 1.18848000 -1.32612900\nH 0.19486800 2.60580400 0.02935900\nH 0.21702600 1.93204300 -1.58895300\nH 1.64310100 1.05748000 1.53287400\nH 0.69424000 -2.95783300 0.68248800\n" }, { "name": "B.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nB: Geom-m7001-i1-c1-d1 (paired displaced structure), angstrom\nC -1.79794800 1.97369700 -0.73122000\nC -0.24432300 1.80815900 -0.68763200\nC 0.19093000 0.57795900 0.07489400\nC 1.13009500 0.22346500 1.02842600\nN 1.42680900 -1.13616000 1.27261200\nC 0.58658200 -1.90450100 0.61617200\nS -0.32730100 -1.03534000 -0.56823700\nH -2.11494100 3.09499700 -0.97484000\nH -2.13960700 1.76354100 0.31138000\nH -2.31233300 1.34681000 -1.38421900\nH 0.19622900 2.74259100 -0.21158300\nH 0.20067100 1.69294400 -1.63988300\nH 1.63195900 0.90098900 1.65515500\nH 0.59514000 -3.09596900 0.62365400\n" }, { "name": "forces_B.txt", "format": "force-table", "unit": "eV/angstrom", "text": "row element Fx Fy Fz (eV/angstrom), total PBE0+MBD force at B\n1 C 0.845558 3.203896 1.914728\n2 C -0.545429 0.722251 2.007141\n3 C 0.758028 -2.771126 -0.162324\n4 C -0.658867 -1.203233 -0.838856\n5 N -1.926709 0.689101 -0.034319\n6 C 1.285559 -0.916082 -0.722454\n7 S -0.477220 0.745875 0.651559\n8 H 0.793651 -2.366121 0.425090\n9 H -0.043852 0.240934 -0.831441\n10 H -0.628895 -1.211622 -1.204166\n11 H -0.393234 -1.234859 -0.476948\n12 H 0.298948 0.230404 -1.273990\n13 H 0.682832 0.944775 0.499173\n14 H 0.009628 2.925805 0.046808\n" } ], "options": [ { "label": "A", "value": "-1.8479", "unit": "eV" }, { "label": "B", "value": "0.7856", "unit": "eV" }, { "label": "C", "value": "0.9240", "unit": "eV" }, { "label": "D", "value": "1.8479", "unit": "eV" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FP-QM7X-7002", "family": "force_path_derivative", "ability": "inference", "question": "Structures A and B of the same molecule share atom order and one Cartesian frame (angstrom). The table gives the total PBE0+MBD force on every atom at B (eV/angstrom), with F_i = −∂E/∂r_i. Along the straight path r_i(λ) = r_i(B) + λ[r_i(A) − r_i(B)], which starts at B and moves toward A, what is dE/dλ at λ = 0 (that is, at B), in eV? Do not realign, mass-weight or normalize the displacement.", "scope": "QM7-X 分子 7002：A 为 DFTB3+MBD 优化结构，B 为配对位移结构；B 处 PBE0+MBD 总力；路径从 B 指向 A，只问 λ=0（即 B 处）方向导数。", "inputs": [ { "name": "A.xyz", "format": "xyz", "unit": "angstrom", "text": "11\nA: Geom-m7002-i1-c1-opt (DFTB3+MBD optimized reference), angstrom\nC -0.23339200 2.63289300 1.08014100\nC -0.73324800 1.39091300 0.99582400\nC -0.15839100 0.29499200 0.21314000\nC 1.01029900 0.43179100 -0.55062900\nN 1.38293800 -0.71661600 -1.21063100\nN 0.81693100 -1.75986500 -1.18191100\nS -0.91405700 -1.24833300 0.19884300\nH -0.72329700 3.38688300 1.68396900\nH 0.66721000 2.93245100 0.55610600\nH -1.64154900 1.15621400 1.54775000\nH 1.61185500 1.32960900 -0.65238300\n" }, { "name": "B.xyz", "format": "xyz", "unit": "angstrom", "text": "11\nB: Geom-m7002-i1-c1-d1 (paired displaced structure), angstrom\nC -0.15567600 2.64108700 1.01037800\nC -0.71968400 1.44261300 1.05355400\nC -0.14998100 0.26792200 0.34289500\nC 0.92323900 0.45796600 -0.52602100\nN 1.33499500 -0.66929300 -1.21970900\nN 0.75529400 -1.73117100 -1.05196300\nS -0.87021200 -1.31952600 0.10734500\nH -0.67485100 3.56030800 1.43832400\nH 0.81566200 2.80695700 0.60112300\nH -1.71864600 1.30755400 1.50910600\nH 1.48182300 1.38331000 -0.64920000\n" }, { "name": "forces_B.txt", "format": "force-table", "unit": "eV/angstrom", "text": "row element Fx Fy Fz (eV/angstrom), total PBE0+MBD force at B\n1 C -1.145200 1.521469 1.179678\n2 C -0.934678 -1.024476 -0.271237\n3 C -0.230861 -0.221558 -1.529905\n4 C 0.148376 -1.046538 0.181656\n5 N -0.655786 0.023951 1.329184\n6 N -1.181192 1.156503 0.071924\n7 S 2.260652 1.249441 0.138142\n8 H 0.758576 -1.477713 -0.511748\n9 H 0.411803 0.150022 -0.271185\n10 H 0.738116 0.091801 -0.242589\n11 H -0.169807 -0.422901 -0.073920\n" } ], "options": [ { "label": "A", "value": "-0.4353", "unit": "eV" }, { "label": "B", "value": "-0.3371", "unit": "eV" }, { "label": "C", "value": "0.7672", "unit": "eV" }, { "label": "D", "value": "2.1519", "unit": "eV" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FP-QM7X-7035", "family": "force_path_derivative", "ability": "inference", "question": "Structures A and B of the same molecule share atom order and one Cartesian frame (angstrom). The table gives the total PBE0+MBD force on every atom at B (eV/angstrom), with F_i = −∂E/∂r_i. Along the straight path r_i(λ) = r_i(A) + λ[r_i(B) − r_i(A)], what is dE/dλ at λ = 1 (that is, at B), in eV? Do not realign, mass-weight or normalize the displacement.", "scope": "QM7-X 分子 7035：A 为 DFTB3+MBD 优化结构，B 为配对位移结构；B 处 PBE0+MBD 总力；只问 λ=1 处方向导数。", "inputs": [ { "name": "A.xyz", "format": "xyz", "unit": "angstrom", "text": "17\nA: Geom-m7035-i1-c1-opt (DFTB3+MBD optimized reference), angstrom\nC -1.80380500 0.95659800 0.70098600\nC -0.27789200 0.88323200 0.74227000\nS 0.35994300 -0.52042700 -0.32671600\nO -0.30135200 -0.45887900 -1.62866600\nO 1.81958500 -0.53033600 -0.23860400\nC -0.26589700 -2.01364200 0.56500000\nC 0.37481500 2.18420600 0.26745600\nH -2.25778800 0.05188800 1.10126800\nH -2.15688800 1.09261900 -0.31830400\nH -2.15501100 1.79830000 1.29454000\nH 0.05063900 0.67476700 1.77103500\nH -1.35204700 -2.04264100 0.56739700\nH 0.09505200 -2.03404800 1.58988000\nH 0.10154800 -2.89939100 0.05194800\nH 0.08588200 2.41206200 -0.75599700\nH 1.45886200 2.11131700 0.31020500\nH 0.06147400 3.01330700 0.89936800\n" }, { "name": "B.xyz", "format": "xyz", "unit": "angstrom", "text": "17\nB: Geom-m7035-i1-c1-d1 (paired displaced structure), angstrom\nC -1.90054000 1.06162000 0.78367700\nC -0.30543800 0.86055700 0.70556600\nS 0.31013800 -0.52561800 -0.36819700\nO -0.20864000 -0.45819100 -1.74158700\nO 1.76362000 -0.43904600 -0.14047200\nC -0.17690600 -2.03001000 0.58767000\nC 0.43120600 2.04947500 0.21788900\nH -2.36545700 -0.01567000 0.92085400\nH -2.45191700 1.69023800 -0.14739600\nH -1.99090600 1.73472300 1.86021400\nH 0.04760300 0.59718600 1.73019300\nH -1.25553000 -2.12983700 0.68653100\nH 0.29382900 -1.91266500 1.67474000\nH 0.20196500 -2.88669500 0.17169600\nH -0.21862200 2.15890300 -0.74993200\nH 1.53028900 1.75514600 0.03655800\nH 0.51675400 2.94660400 0.99535300\n" }, { "name": "forces_B.txt", "format": "force-table", "unit": "eV/angstrom", "text": "row element Fx Fy Fz (eV/angstrom), total PBE0+MBD force at B\n1 C -0.070373 0.737622 1.132172\n2 C -1.673942 -0.656673 1.131149\n3 S 1.427460 0.019682 0.365580\n4 O 0.379745 -0.336460 2.258161\n5 O -1.690670 -0.514446 -0.727288\n6 C -0.220627 2.814921 2.870737\n7 C 0.691847 1.292465 -0.806749\n8 H 0.497417 2.467329 -0.184914\n9 H 1.828866 -1.901192 2.592607\n10 H -0.272899 -1.984731 -3.205961\n11 H -0.322017 -0.338699 -0.704442\n12 H -0.071582 0.193863 -0.115941\n13 H -0.964853 -0.034089 -2.459233\n14 H 1.142997 -1.893179 -1.371918\n15 H 1.997691 1.322459 1.310506\n16 H -1.790199 0.580172 -0.174267\n17 H -0.888862 -1.769044 -1.910201\n" } ], "options": [ { "label": "A", "value": "2.7660", "unit": "eV" }, { "label": "B", "value": "5.5319", "unit": "eV" }, { "label": "C", "value": "6.0387", "unit": "eV" }, { "label": "D", "value": "11.4318", "unit": "eV" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EXT-NACL", "family": "kinematic_extinction", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of halite (NaCl, COD 9008678) as fractional coordinates. Use the kinematic structure factor F(hkl) = Σ_j Z_j exp[2πi(h x_j + k y_j + l z_j)] with atomic numbers as angle-independent weights (Cl = 17, Na = 11). Exactly one of the four reflections below has |F| = 0. Which one?", "scope": "常规立方晶胞 8 个原子（对称展开）；零角度原子序数权重。", "inputs": [ { "name": "FA-EXT-NACL-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "halite (NaCl, COD 9008678); cubic a = 5.64056 angstrom; 8 atoms; element x y z (fractional)\nNa 0.00000000 0.00000000 0.00000000\nNa 0.00000000 0.50000000 0.50000000\nNa 0.50000000 0.00000000 0.50000000\nNa 0.50000000 0.50000000 0.00000000\nCl 0.00000000 0.00000000 0.50000000\nCl 0.00000000 0.50000000 0.00000000\nCl 0.50000000 0.00000000 0.00000000\nCl 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "(2 0 0)" }, { "label": "B", "value": "(1 1 1)" }, { "label": "C", "value": "(3 1 0)" }, { "label": "D", "value": "(2 2 0)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EXT-DIAMOND", "family": "kinematic_extinction", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of diamond (C, COD 9008564) as fractional coordinates. Use the kinematic structure factor F(hkl) = Σ_j Z_j exp[2πi(h x_j + k y_j + l z_j)] with atomic numbers as angle-independent weights (C = 6). Exactly one of the four reflections below has |F| = 0. Which one?", "scope": "常规立方晶胞 8 个原子（对称展开）；同种原子。", "inputs": [ { "name": "FA-EXT-DIAMOND-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "diamond (C, COD 9008564); cubic a = 3.56679 angstrom; 8 atoms; element x y z (fractional)\nC 0.00000000 0.00000000 0.00000000\nC 0.00000000 0.50000000 0.50000000\nC 0.25000000 0.25000000 0.25000000\nC 0.25000000 0.75000000 0.75000000\nC 0.50000000 0.00000000 0.50000000\nC 0.50000000 0.50000000 0.00000000\nC 0.75000000 0.25000000 0.75000000\nC 0.75000000 0.75000000 0.25000000\n" } ], "options": [ { "label": "A", "value": "(3 1 1)" }, { "label": "B", "value": "(1 1 1)" }, { "label": "C", "value": "(2 2 0)" }, { "label": "D", "value": "(2 2 2)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EXT-SALEM2", "family": "kinematic_extinction", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of Zn(imidazolate)2 with ZIF-8 sodalite topology (SALEM-2, COD 4118891; major-occupancy linker sites) as fractional coordinates. Use the kinematic structure factor F(hkl) = Σ_j Z_j exp[2πi(h x_j + k y_j + l z_j)] with atomic numbers as angle-independent weights (C = 6, H = 1, N = 7, Zn = 30). Exactly one of the four reflections below has |F| = 0. Which one?", "scope": "一个常规立方晶胞 204 个原子；只用主占位连接体位点；零角度原子序数权重。", "inputs": [ { "name": "FA-EXT-SALEM2-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "Zn(imidazolate)2 with ZIF-8 sodalite topology (SALEM-2, COD 4118891; major-occupancy linker sites); cubic a = 16.83030 angstrom; 204 atoms; element x y z (fractional)\nZn 0.00000000 0.25000000 0.50000000\nZn 0.00000000 0.50000000 0.25000000\nZn 0.00000000 0.50000000 0.75000000\nZn 0.00000000 0.75000000 0.50000000\nZn 0.25000000 0.00000000 0.50000000\nZn 0.25000000 0.50000000 0.00000000\nZn 0.50000000 0.00000000 0.25000000\nZn 0.50000000 0.00000000 0.75000000\nZn 0.50000000 0.25000000 0.00000000\nZn 0.50000000 0.75000000 0.00000000\nZn 0.75000000 0.00000000 0.50000000\nZn 0.75000000 0.50000000 0.00000000\nN 0.03668000 0.31705000 0.41076000\nN 0.03668000 0.41076000 0.31705000\nN 0.03668000 0.58924000 0.68295000\nN 0.03668000 0.68295000 0.58924000\nN 0.08924000 0.18295000 0.53668000\nN 0.08924000 0.46332000 0.81705000\nN 0.08924000 0.53668000 0.18295000\nN 0.08924000 0.81705000 0.46332000\nN 0.18295000 0.08924000 0.53668000\nN 0.18295000 0.46332000 0.91076000\nN 0.18295000 0.53668000 0.08924000\nN 0.18295000 0.91076000 0.46332000\nN 0.31705000 0.03668000 0.41076000\nN 0.31705000 0.41076000 0.03668000\nN 0.31705000 0.58924000 0.96332000\nN 0.31705000 0.96332000 0.58924000\nN 0.41076000 0.03668000 0.31705000\nN 0.41076000 0.31705000 0.03668000\nN 0.41076000 0.68295000 0.96332000\nN 0.41076000 0.96332000 0.68295000\nN 0.46332000 0.08924000 0.81705000\nN 0.46332000 0.18295000 0.91076000\nN 0.46332000 0.81705000 0.08924000\nN 0.46332000 0.91076000 0.18295000\nN 0.53668000 0.08924000 0.18295000\nN 0.53668000 0.18295000 0.08924000\nN 0.53668000 0.81705000 0.91076000\nN 0.53668000 0.91076000 0.81705000\nN 0.58924000 0.03668000 0.68295000\nN 0.58924000 0.31705000 0.96332000\nN 0.58924000 0.68295000 0.03668000\nN 0.58924000 0.96332000 0.31705000\nN 0.68295000 0.03668000 0.58924000\nN 0.68295000 0.41076000 0.96332000\nN 0.68295000 0.58924000 0.03668000\nN 0.68295000 0.96332000 0.41076000\nN 0.81705000 0.08924000 0.46332000\nN 0.81705000 0.46332000 0.08924000\nN 0.81705000 0.53668000 0.91076000\nN 0.81705000 0.91076000 0.53668000\nN 0.91076000 0.18295000 0.46332000\nN 0.91076000 0.46332000 0.18295000\nN 0.91076000 0.53668000 0.81705000\nN 0.91076000 0.81705000 0.53668000\nN 0.96332000 0.31705000 0.58924000\nN 0.96332000 0.41076000 0.68295000\nN 0.96332000 0.58924000 0.31705000\nN 0.96332000 0.68295000 0.41076000\nC 0.00390000 0.37937000 0.37937000\nC 0.00390000 0.62063000 0.62063000\nC 0.12063000 0.12063000 0.50390000\nC 0.12063000 0.49610000 0.87937000\nC 0.12063000 0.50390000 0.12063000\nC 0.12063000 0.87937000 0.49610000\nC 0.37937000 0.00390000 0.37937000\nC 0.37937000 0.37937000 0.00390000\nC 0.37937000 0.62063000 0.99610000\nC 0.37937000 0.99610000 0.62063000\nC 0.49610000 0.12063000 0.87937000\nC 0.49610000 0.87937000 0.12063000\nC 0.50390000 0.12063000 0.12063000\nC 0.50390000 0.87937000 0.87937000\nC 0.62063000 0.00390000 0.62063000\nC 0.62063000 0.37937000 0.99610000\nC 0.62063000 0.62063000 0.00390000\nC 0.62063000 0.99610000 0.37937000\nC 0.87937000 0.12063000 0.49610000\nC 0.87937000 0.49610000 0.12063000\nC 0.87937000 0.50390000 0.87937000\nC 0.87937000 0.87937000 0.50390000\nC 0.99610000 0.37937000 0.62063000\nC 0.99610000 0.62063000 0.37937000\nH 0.04310000 0.40150000 0.59850000\nH 0.04310000 0.59850000 0.40150000\nH 0.09850000 0.09850000 0.45690000\nH 0.09850000 0.45690000 0.09850000\nH 0.09850000 0.54310000 0.90150000\nH 0.09850000 0.90150000 0.54310000\nH 0.40150000 0.04310000 0.59850000\nH 0.40150000 0.40150000 0.95690000\nH 0.40150000 0.59850000 0.04310000\nH 0.40150000 0.95690000 0.40150000\nH 0.45690000 0.09850000 0.09850000\nH 0.45690000 0.90150000 0.90150000\nH 0.54310000 0.09850000 0.90150000\nH 0.54310000 0.90150000 0.09850000\nH 0.59850000 0.04310000 0.40150000\nH 0.59850000 0.40150000 0.04310000\nH 0.59850000 0.59850000 0.95690000\nH 0.59850000 0.95690000 0.59850000\nH 0.90150000 0.09850000 0.54310000\nH 0.90150000 0.45690000 0.90150000\nH 0.90150000 0.54310000 0.09850000\nH 0.90150000 0.90150000 0.45690000\nH 0.95690000 0.40150000 0.40150000\nH 0.95690000 0.59850000 0.59850000\nC 0.10830000 0.31750000 0.37370000\nC 0.10830000 0.37370000 0.31750000\nC 0.10830000 0.62630000 0.68250000\nC 0.10830000 0.68250000 0.62630000\nC 0.12630000 0.18250000 0.60830000\nC 0.12630000 0.39170000 0.81750000\nC 0.12630000 0.60830000 0.18250000\nC 0.12630000 0.81750000 0.39170000\nC 0.18250000 0.12630000 0.60830000\nC 0.18250000 0.39170000 0.87370000\nC 0.18250000 0.60830000 0.12630000\nC 0.18250000 0.87370000 0.39170000\nC 0.31750000 0.10830000 0.37370000\nC 0.31750000 0.37370000 0.10830000\nC 0.31750000 0.62630000 0.89170000\nC 0.31750000 0.89170000 0.62630000\nC 0.37370000 0.10830000 0.31750000\nC 0.37370000 0.31750000 0.10830000\nC 0.37370000 0.68250000 0.89170000\nC 0.37370000 0.89170000 0.68250000\nC 0.39170000 0.12630000 0.81750000\nC 0.39170000 0.18250000 0.87370000\nC 0.39170000 0.81750000 0.12630000\nC 0.39170000 0.87370000 0.18250000\nC 0.60830000 0.12630000 0.18250000\nC 0.60830000 0.18250000 0.12630000\nC 0.60830000 0.81750000 0.87370000\nC 0.60830000 0.87370000 0.81750000\nC 0.62630000 0.10830000 0.68250000\nC 0.62630000 0.31750000 0.89170000\nC 0.62630000 0.68250000 0.10830000\nC 0.62630000 0.89170000 0.31750000\nC 0.68250000 0.10830000 0.62630000\nC 0.68250000 0.37370000 0.89170000\nC 0.68250000 0.62630000 0.10830000\nC 0.68250000 0.89170000 0.37370000\nC 0.81750000 0.12630000 0.39170000\nC 0.81750000 0.39170000 0.12630000\nC 0.81750000 0.60830000 0.87370000\nC 0.81750000 0.87370000 0.60830000\nC 0.87370000 0.18250000 0.39170000\nC 0.87370000 0.39170000 0.18250000\nC 0.87370000 0.60830000 0.81750000\nC 0.87370000 0.81750000 0.60830000\nC 0.89170000 0.31750000 0.62630000\nC 0.89170000 0.37370000 0.68250000\nC 0.89170000 0.62630000 0.31750000\nC 0.89170000 0.68250000 0.37370000\nH 0.11430000 0.21670000 0.65160000\nH 0.11430000 0.34840000 0.78330000\nH 0.11430000 0.65160000 0.21670000\nH 0.11430000 0.78330000 0.34840000\nH 0.15160000 0.28330000 0.38570000\nH 0.15160000 0.38570000 0.28330000\nH 0.15160000 0.61430000 0.71670000\nH 0.15160000 0.71670000 0.61430000\nH 0.21670000 0.11430000 0.65160000\nH 0.21670000 0.34840000 0.88570000\nH 0.21670000 0.65160000 0.11430000\nH 0.21670000 0.88570000 0.34840000\nH 0.28330000 0.15160000 0.38570000\nH 0.28330000 0.38570000 0.15160000\nH 0.28330000 0.61430000 0.84840000\nH 0.28330000 0.84840000 0.61430000\nH 0.34840000 0.11430000 0.78330000\nH 0.34840000 0.21670000 0.88570000\nH 0.34840000 0.78330000 0.11430000\nH 0.34840000 0.88570000 0.21670000\nH 0.38570000 0.15160000 0.28330000\nH 0.38570000 0.28330000 0.15160000\nH 0.38570000 0.71670000 0.84840000\nH 0.38570000 0.84840000 0.71670000\nH 0.61430000 0.15160000 0.71670000\nH 0.61430000 0.28330000 0.84840000\nH 0.61430000 0.71670000 0.15160000\nH 0.61430000 0.84840000 0.28330000\nH 0.65160000 0.11430000 0.21670000\nH 0.65160000 0.21670000 0.11430000\nH 0.65160000 0.78330000 0.88570000\nH 0.65160000 0.88570000 0.78330000\nH 0.71670000 0.15160000 0.61430000\nH 0.71670000 0.38570000 0.84840000\nH 0.71670000 0.61430000 0.15160000\nH 0.71670000 0.84840000 0.38570000\nH 0.78330000 0.11430000 0.34840000\nH 0.78330000 0.34840000 0.11430000\nH 0.78330000 0.65160000 0.88570000\nH 0.78330000 0.88570000 0.65160000\nH 0.84840000 0.28330000 0.61430000\nH 0.84840000 0.38570000 0.71670000\nH 0.84840000 0.61430000 0.28330000\nH 0.84840000 0.71670000 0.38570000\nH 0.88570000 0.21670000 0.34840000\nH 0.88570000 0.34840000 0.21670000\nH 0.88570000 0.65160000 0.78330000\nH 0.88570000 0.78330000 0.65160000\n" } ], "options": [ { "label": "A", "value": "(1 1 1)" }, { "label": "B", "value": "(2 2 0)" }, { "label": "C", "value": "(2 0 0)" }, { "label": "D", "value": "(1 1 0)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EXT-MOF5", "family": "kinematic_extinction", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of MOF-5 (Zn4O(BDC)3, COD 1516287) as fractional coordinates. Use the kinematic structure factor F(hkl) = Σ_j Z_j exp[2πi(h x_j + k y_j + l z_j)] with atomic numbers as angle-independent weights (C = 6, H = 1, O = 8, Zn = 30). Exactly one of the four reflections below has |F| = 0. Which one?", "scope": "一个常规立方晶胞 424 个原子；零角度原子序数权重。", "inputs": [ { "name": "FA-EXT-MOF5-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "MOF-5 (Zn4O(BDC)3, COD 1516287); cubic a = 25.82470 angstrom; 424 atoms; element x y z (fractional)\nZn 0.20647400 0.20647400 0.29352600\nZn 0.20647400 0.20647400 0.70647400\nZn 0.20647400 0.29352600 0.20647400\nZn 0.20647400 0.29352600 0.79352600\nZn 0.20647400 0.70647400 0.20647400\nZn 0.20647400 0.70647400 0.79352600\nZn 0.20647400 0.79352600 0.29352600\nZn 0.20647400 0.79352600 0.70647400\nZn 0.29352600 0.20647400 0.20647400\nZn 0.29352600 0.20647400 0.79352600\nZn 0.29352600 0.29352600 0.29352600\nZn 0.29352600 0.29352600 0.70647400\nZn 0.29352600 0.70647400 0.29352600\nZn 0.29352600 0.70647400 0.70647400\nZn 0.29352600 0.79352600 0.20647400\nZn 0.29352600 0.79352600 0.79352600\nZn 0.70647400 0.20647400 0.20647400\nZn 0.70647400 0.20647400 0.79352600\nZn 0.70647400 0.29352600 0.29352600\nZn 0.70647400 0.29352600 0.70647400\nZn 0.70647400 0.70647400 0.29352600\nZn 0.70647400 0.70647400 0.70647400\nZn 0.70647400 0.79352600 0.20647400\nZn 0.70647400 0.79352600 0.79352600\nZn 0.79352600 0.20647400 0.29352600\nZn 0.79352600 0.20647400 0.70647400\nZn 0.79352600 0.29352600 0.20647400\nZn 0.79352600 0.29352600 0.79352600\nZn 0.79352600 0.70647400 0.20647400\nZn 0.79352600 0.70647400 0.79352600\nZn 0.79352600 0.79352600 0.29352600\nZn 0.79352600 0.79352600 0.70647400\nO 0.25000000 0.25000000 0.25000000\nO 0.25000000 0.25000000 0.75000000\nO 0.25000000 0.75000000 0.25000000\nO 0.25000000 0.75000000 0.75000000\nO 0.75000000 0.25000000 0.25000000\nO 0.75000000 0.25000000 0.75000000\nO 0.75000000 0.75000000 0.25000000\nO 0.75000000 0.75000000 0.75000000\nO 0.13385000 0.21951000 0.28049000\nO 0.13385000 0.21951000 0.71951000\nO 0.13385000 0.28049000 0.21951000\nO 0.13385000 0.28049000 0.78049000\nO 0.13385000 0.71951000 0.21951000\nO 0.13385000 0.71951000 0.78049000\nO 0.13385000 0.78049000 0.28049000\nO 0.13385000 0.78049000 0.71951000\nO 0.21951000 0.13385000 0.28049000\nO 0.21951000 0.13385000 0.71951000\nO 0.21951000 0.21951000 0.36615000\nO 0.21951000 0.21951000 0.63385000\nO 0.21951000 0.28049000 0.13385000\nO 0.21951000 0.28049000 0.86615000\nO 0.21951000 0.36615000 0.21951000\nO 0.21951000 0.36615000 0.78049000\nO 0.21951000 0.63385000 0.21951000\nO 0.21951000 0.63385000 0.78049000\nO 0.21951000 0.71951000 0.13385000\nO 0.21951000 0.71951000 0.86615000\nO 0.21951000 0.78049000 0.36615000\nO 0.21951000 0.78049000 0.63385000\nO 0.21951000 0.86615000 0.28049000\nO 0.21951000 0.86615000 0.71951000\nO 0.28049000 0.13385000 0.21951000\nO 0.28049000 0.13385000 0.78049000\nO 0.28049000 0.21951000 0.13385000\nO 0.28049000 0.21951000 0.86615000\nO 0.28049000 0.28049000 0.36615000\nO 0.28049000 0.28049000 0.63385000\nO 0.28049000 0.36615000 0.28049000\nO 0.28049000 0.36615000 0.71951000\nO 0.28049000 0.63385000 0.28049000\nO 0.28049000 0.63385000 0.71951000\nO 0.28049000 0.71951000 0.36615000\nO 0.28049000 0.71951000 0.63385000\nO 0.28049000 0.78049000 0.13385000\nO 0.28049000 0.78049000 0.86615000\nO 0.28049000 0.86615000 0.21951000\nO 0.28049000 0.86615000 0.78049000\nO 0.36615000 0.21951000 0.21951000\nO 0.36615000 0.21951000 0.78049000\nO 0.36615000 0.28049000 0.28049000\nO 0.36615000 0.28049000 0.71951000\nO 0.36615000 0.71951000 0.28049000\nO 0.36615000 0.71951000 0.71951000\nO 0.36615000 0.78049000 0.21951000\nO 0.36615000 0.78049000 0.78049000\nO 0.63385000 0.21951000 0.21951000\nO 0.63385000 0.21951000 0.78049000\nO 0.63385000 0.28049000 0.28049000\nO 0.63385000 0.28049000 0.71951000\nO 0.63385000 0.71951000 0.28049000\nO 0.63385000 0.71951000 0.71951000\nO 0.63385000 0.78049000 0.21951000\nO 0.63385000 0.78049000 0.78049000\nO 0.71951000 0.13385000 0.21951000\nO 0.71951000 0.13385000 0.78049000\nO 0.71951000 0.21951000 0.13385000\nO 0.71951000 0.21951000 0.86615000\nO 0.71951000 0.28049000 0.36615000\nO 0.71951000 0.28049000 0.63385000\nO 0.71951000 0.36615000 0.28049000\nO 0.71951000 0.36615000 0.71951000\nO 0.71951000 0.63385000 0.28049000\nO 0.71951000 0.63385000 0.71951000\nO 0.71951000 0.71951000 0.36615000\nO 0.71951000 0.71951000 0.63385000\nO 0.71951000 0.78049000 0.13385000\nO 0.71951000 0.78049000 0.86615000\nO 0.71951000 0.86615000 0.21951000\nO 0.71951000 0.86615000 0.78049000\nO 0.78049000 0.13385000 0.28049000\nO 0.78049000 0.13385000 0.71951000\nO 0.78049000 0.21951000 0.36615000\nO 0.78049000 0.21951000 0.63385000\nO 0.78049000 0.28049000 0.13385000\nO 0.78049000 0.28049000 0.86615000\nO 0.78049000 0.36615000 0.21951000\nO 0.78049000 0.36615000 0.78049000\nO 0.78049000 0.63385000 0.21951000\nO 0.78049000 0.63385000 0.78049000\nO 0.78049000 0.71951000 0.13385000\nO 0.78049000 0.71951000 0.86615000\nO 0.78049000 0.78049000 0.36615000\nO 0.78049000 0.78049000 0.63385000\nO 0.78049000 0.86615000 0.28049000\nO 0.78049000 0.86615000 0.71951000\nO 0.86615000 0.21951000 0.28049000\nO 0.86615000 0.21951000 0.71951000\nO 0.86615000 0.28049000 0.21951000\nO 0.86615000 0.28049000 0.78049000\nO 0.86615000 0.71951000 0.21951000\nO 0.86615000 0.71951000 0.78049000\nO 0.86615000 0.78049000 0.28049000\nO 0.86615000 0.78049000 0.71951000\nC 0.11148000 0.25000000 0.25000000\nC 0.11148000 0.25000000 0.75000000\nC 0.11148000 0.75000000 0.25000000\nC 0.11148000 0.75000000 0.75000000\nC 0.25000000 0.11148000 0.25000000\nC 0.25000000 0.11148000 0.75000000\nC 0.25000000 0.25000000 0.11148000\nC 0.25000000 0.25000000 0.38852000\nC 0.25000000 0.25000000 0.61148000\nC 0.25000000 0.25000000 0.88852000\nC 0.25000000 0.38852000 0.25000000\nC 0.25000000 0.38852000 0.75000000\nC 0.25000000 0.61148000 0.25000000\nC 0.25000000 0.61148000 0.75000000\nC 0.25000000 0.75000000 0.11148000\nC 0.25000000 0.75000000 0.38852000\nC 0.25000000 0.75000000 0.61148000\nC 0.25000000 0.75000000 0.88852000\nC 0.25000000 0.88852000 0.25000000\nC 0.25000000 0.88852000 0.75000000\nC 0.38852000 0.25000000 0.25000000\nC 0.38852000 0.25000000 0.75000000\nC 0.38852000 0.75000000 0.25000000\nC 0.38852000 0.75000000 0.75000000\nC 0.61148000 0.25000000 0.25000000\nC 0.61148000 0.25000000 0.75000000\nC 0.61148000 0.75000000 0.25000000\nC 0.61148000 0.75000000 0.75000000\nC 0.75000000 0.11148000 0.25000000\nC 0.75000000 0.11148000 0.75000000\nC 0.75000000 0.25000000 0.11148000\nC 0.75000000 0.25000000 0.38852000\nC 0.75000000 0.25000000 0.61148000\nC 0.75000000 0.25000000 0.88852000\nC 0.75000000 0.38852000 0.25000000\nC 0.75000000 0.38852000 0.75000000\nC 0.75000000 0.61148000 0.25000000\nC 0.75000000 0.61148000 0.75000000\nC 0.75000000 0.75000000 0.11148000\nC 0.75000000 0.75000000 0.38852000\nC 0.75000000 0.75000000 0.61148000\nC 0.75000000 0.75000000 0.88852000\nC 0.75000000 0.88852000 0.25000000\nC 0.75000000 0.88852000 0.75000000\nC 0.88852000 0.25000000 0.25000000\nC 0.88852000 0.25000000 0.75000000\nC 0.88852000 0.75000000 0.25000000\nC 0.88852000 0.75000000 0.75000000\nC 0.05365000 0.25000000 0.25000000\nC 0.05365000 0.25000000 0.75000000\nC 0.05365000 0.75000000 0.25000000\nC 0.05365000 0.75000000 0.75000000\nC 0.25000000 0.05365000 0.25000000\nC 0.25000000 0.05365000 0.75000000\nC 0.25000000 0.25000000 0.05365000\nC 0.25000000 0.25000000 0.44635000\nC 0.25000000 0.25000000 0.55365000\nC 0.25000000 0.25000000 0.94635000\nC 0.25000000 0.44635000 0.25000000\nC 0.25000000 0.44635000 0.75000000\nC 0.25000000 0.55365000 0.25000000\nC 0.25000000 0.55365000 0.75000000\nC 0.25000000 0.75000000 0.05365000\nC 0.25000000 0.75000000 0.44635000\nC 0.25000000 0.75000000 0.55365000\nC 0.25000000 0.75000000 0.94635000\nC 0.25000000 0.94635000 0.25000000\nC 0.25000000 0.94635000 0.75000000\nC 0.44635000 0.25000000 0.25000000\nC 0.44635000 0.25000000 0.75000000\nC 0.44635000 0.75000000 0.25000000\nC 0.44635000 0.75000000 0.75000000\nC 0.55365000 0.25000000 0.25000000\nC 0.55365000 0.25000000 0.75000000\nC 0.55365000 0.75000000 0.25000000\nC 0.55365000 0.75000000 0.75000000\nC 0.75000000 0.05365000 0.25000000\nC 0.75000000 0.05365000 0.75000000\nC 0.75000000 0.25000000 0.05365000\nC 0.75000000 0.25000000 0.44635000\nC 0.75000000 0.25000000 0.55365000\nC 0.75000000 0.25000000 0.94635000\nC 0.75000000 0.44635000 0.25000000\nC 0.75000000 0.44635000 0.75000000\nC 0.75000000 0.55365000 0.25000000\nC 0.75000000 0.55365000 0.75000000\nC 0.75000000 0.75000000 0.05365000\nC 0.75000000 0.75000000 0.44635000\nC 0.75000000 0.75000000 0.55365000\nC 0.75000000 0.75000000 0.94635000\nC 0.75000000 0.94635000 0.25000000\nC 0.75000000 0.94635000 0.75000000\nC 0.94635000 0.25000000 0.25000000\nC 0.94635000 0.25000000 0.75000000\nC 0.94635000 0.75000000 0.25000000\nC 0.94635000 0.75000000 0.75000000\nC 0.02653000 0.21787000 0.28213000\nC 0.02653000 0.21787000 0.71787000\nC 0.02653000 0.28213000 0.21787000\nC 0.02653000 0.28213000 0.78213000\nC 0.02653000 0.71787000 0.21787000\nC 0.02653000 0.71787000 0.78213000\nC 0.02653000 0.78213000 0.28213000\nC 0.02653000 0.78213000 0.71787000\nC 0.21787000 0.02653000 0.28213000\nC 0.21787000 0.02653000 0.71787000\nC 0.21787000 0.21787000 0.47347000\nC 0.21787000 0.21787000 0.52653000\nC 0.21787000 0.28213000 0.02653000\nC 0.21787000 0.28213000 0.97347000\nC 0.21787000 0.47347000 0.21787000\nC 0.21787000 0.47347000 0.78213000\nC 0.21787000 0.52653000 0.21787000\nC 0.21787000 0.52653000 0.78213000\nC 0.21787000 0.71787000 0.02653000\nC 0.21787000 0.71787000 0.97347000\nC 0.21787000 0.78213000 0.47347000\nC 0.21787000 0.78213000 0.52653000\nC 0.21787000 0.97347000 0.28213000\nC 0.21787000 0.97347000 0.71787000\nC 0.28213000 0.02653000 0.21787000\nC 0.28213000 0.02653000 0.78213000\nC 0.28213000 0.21787000 0.02653000\nC 0.28213000 0.21787000 0.97347000\nC 0.28213000 0.28213000 0.47347000\nC 0.28213000 0.28213000 0.52653000\nC 0.28213000 0.47347000 0.28213000\nC 0.28213000 0.47347000 0.71787000\nC 0.28213000 0.52653000 0.28213000\nC 0.28213000 0.52653000 0.71787000\nC 0.28213000 0.71787000 0.47347000\nC 0.28213000 0.71787000 0.52653000\nC 0.28213000 0.78213000 0.02653000\nC 0.28213000 0.78213000 0.97347000\nC 0.28213000 0.97347000 0.21787000\nC 0.28213000 0.97347000 0.78213000\nC 0.47347000 0.21787000 0.21787000\nC 0.47347000 0.21787000 0.78213000\nC 0.47347000 0.28213000 0.28213000\nC 0.47347000 0.28213000 0.71787000\nC 0.47347000 0.71787000 0.28213000\nC 0.47347000 0.71787000 0.71787000\nC 0.47347000 0.78213000 0.21787000\nC 0.47347000 0.78213000 0.78213000\nC 0.52653000 0.21787000 0.21787000\nC 0.52653000 0.21787000 0.78213000\nC 0.52653000 0.28213000 0.28213000\nC 0.52653000 0.28213000 0.71787000\nC 0.52653000 0.71787000 0.28213000\nC 0.52653000 0.71787000 0.71787000\nC 0.52653000 0.78213000 0.21787000\nC 0.52653000 0.78213000 0.78213000\nC 0.71787000 0.02653000 0.21787000\nC 0.71787000 0.02653000 0.78213000\nC 0.71787000 0.21787000 0.02653000\nC 0.71787000 0.21787000 0.97347000\nC 0.71787000 0.28213000 0.47347000\nC 0.71787000 0.28213000 0.52653000\nC 0.71787000 0.47347000 0.28213000\nC 0.71787000 0.47347000 0.71787000\nC 0.71787000 0.52653000 0.28213000\nC 0.71787000 0.52653000 0.71787000\nC 0.71787000 0.71787000 0.47347000\nC 0.71787000 0.71787000 0.52653000\nC 0.71787000 0.78213000 0.02653000\nC 0.71787000 0.78213000 0.97347000\nC 0.71787000 0.97347000 0.21787000\nC 0.71787000 0.97347000 0.78213000\nC 0.78213000 0.02653000 0.28213000\nC 0.78213000 0.02653000 0.71787000\nC 0.78213000 0.21787000 0.47347000\nC 0.78213000 0.21787000 0.52653000\nC 0.78213000 0.28213000 0.02653000\nC 0.78213000 0.28213000 0.97347000\nC 0.78213000 0.47347000 0.21787000\nC 0.78213000 0.47347000 0.78213000\nC 0.78213000 0.52653000 0.21787000\nC 0.78213000 0.52653000 0.78213000\nC 0.78213000 0.71787000 0.02653000\nC 0.78213000 0.71787000 0.97347000\nC 0.78213000 0.78213000 0.47347000\nC 0.78213000 0.78213000 0.52653000\nC 0.78213000 0.97347000 0.28213000\nC 0.78213000 0.97347000 0.71787000\nC 0.97347000 0.21787000 0.28213000\nC 0.97347000 0.21787000 0.71787000\nC 0.97347000 0.28213000 0.21787000\nC 0.97347000 0.28213000 0.78213000\nC 0.97347000 0.71787000 0.21787000\nC 0.97347000 0.71787000 0.78213000\nC 0.97347000 0.78213000 0.28213000\nC 0.97347000 0.78213000 0.71787000\nH 0.04430000 0.19570000 0.30430000\nH 0.04430000 0.19570000 0.69570000\nH 0.04430000 0.30430000 0.19570000\nH 0.04430000 0.30430000 0.80430000\nH 0.04430000 0.69570000 0.19570000\nH 0.04430000 0.69570000 0.80430000\nH 0.04430000 0.80430000 0.30430000\nH 0.04430000 0.80430000 0.69570000\nH 0.19570000 0.04430000 0.30430000\nH 0.19570000 0.04430000 0.69570000\nH 0.19570000 0.19570000 0.45570000\nH 0.19570000 0.19570000 0.54430000\nH 0.19570000 0.30430000 0.04430000\nH 0.19570000 0.30430000 0.95570000\nH 0.19570000 0.45570000 0.19570000\nH 0.19570000 0.45570000 0.80430000\nH 0.19570000 0.54430000 0.19570000\nH 0.19570000 0.54430000 0.80430000\nH 0.19570000 0.69570000 0.04430000\nH 0.19570000 0.69570000 0.95570000\nH 0.19570000 0.80430000 0.45570000\nH 0.19570000 0.80430000 0.54430000\nH 0.19570000 0.95570000 0.30430000\nH 0.19570000 0.95570000 0.69570000\nH 0.30430000 0.04430000 0.19570000\nH 0.30430000 0.04430000 0.80430000\nH 0.30430000 0.19570000 0.04430000\nH 0.30430000 0.19570000 0.95570000\nH 0.30430000 0.30430000 0.45570000\nH 0.30430000 0.30430000 0.54430000\nH 0.30430000 0.45570000 0.30430000\nH 0.30430000 0.45570000 0.69570000\nH 0.30430000 0.54430000 0.30430000\nH 0.30430000 0.54430000 0.69570000\nH 0.30430000 0.69570000 0.45570000\nH 0.30430000 0.69570000 0.54430000\nH 0.30430000 0.80430000 0.04430000\nH 0.30430000 0.80430000 0.95570000\nH 0.30430000 0.95570000 0.19570000\nH 0.30430000 0.95570000 0.80430000\nH 0.45570000 0.19570000 0.19570000\nH 0.45570000 0.19570000 0.80430000\nH 0.45570000 0.30430000 0.30430000\nH 0.45570000 0.30430000 0.69570000\nH 0.45570000 0.69570000 0.30430000\nH 0.45570000 0.69570000 0.69570000\nH 0.45570000 0.80430000 0.19570000\nH 0.45570000 0.80430000 0.80430000\nH 0.54430000 0.19570000 0.19570000\nH 0.54430000 0.19570000 0.80430000\nH 0.54430000 0.30430000 0.30430000\nH 0.54430000 0.30430000 0.69570000\nH 0.54430000 0.69570000 0.30430000\nH 0.54430000 0.69570000 0.69570000\nH 0.54430000 0.80430000 0.19570000\nH 0.54430000 0.80430000 0.80430000\nH 0.69570000 0.04430000 0.19570000\nH 0.69570000 0.04430000 0.80430000\nH 0.69570000 0.19570000 0.04430000\nH 0.69570000 0.19570000 0.95570000\nH 0.69570000 0.30430000 0.45570000\nH 0.69570000 0.30430000 0.54430000\nH 0.69570000 0.45570000 0.30430000\nH 0.69570000 0.45570000 0.69570000\nH 0.69570000 0.54430000 0.30430000\nH 0.69570000 0.54430000 0.69570000\nH 0.69570000 0.69570000 0.45570000\nH 0.69570000 0.69570000 0.54430000\nH 0.69570000 0.80430000 0.04430000\nH 0.69570000 0.80430000 0.95570000\nH 0.69570000 0.95570000 0.19570000\nH 0.69570000 0.95570000 0.80430000\nH 0.80430000 0.04430000 0.30430000\nH 0.80430000 0.04430000 0.69570000\nH 0.80430000 0.19570000 0.45570000\nH 0.80430000 0.19570000 0.54430000\nH 0.80430000 0.30430000 0.04430000\nH 0.80430000 0.30430000 0.95570000\nH 0.80430000 0.45570000 0.19570000\nH 0.80430000 0.45570000 0.80430000\nH 0.80430000 0.54430000 0.19570000\nH 0.80430000 0.54430000 0.80430000\nH 0.80430000 0.69570000 0.04430000\nH 0.80430000 0.69570000 0.95570000\nH 0.80430000 0.80430000 0.45570000\nH 0.80430000 0.80430000 0.54430000\nH 0.80430000 0.95570000 0.30430000\nH 0.80430000 0.95570000 0.69570000\nH 0.95570000 0.19570000 0.30430000\nH 0.95570000 0.19570000 0.69570000\nH 0.95570000 0.30430000 0.19570000\nH 0.95570000 0.30430000 0.80430000\nH 0.95570000 0.69570000 0.19570000\nH 0.95570000 0.69570000 0.80430000\nH 0.95570000 0.80430000 0.30430000\nH 0.95570000 0.80430000 0.69570000\n" } ], "options": [ { "label": "A", "value": "(2 2 0)" }, { "label": "B", "value": "(1 1 0)" }, { "label": "C", "value": "(2 0 0)" }, { "label": "D", "value": "(3 3 1)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-CONF-7050-max_dipole", "family": "conformer_target_selection", "ability": "design", "question": "S0 is a conformer of a neutral C3H9NO2S molecule. You may change it only by rotating about single bonds: the same atoms in the same order, the same bonds and the same configuration at every stereocentre. Goal: obtain the largest total dipole-moment magnitude (PBE0+MBD, at the supplied geometries). All four candidates A–D satisfy the allowed modification. Which candidate best meets the goal?", "scope": "QM7-X 分子 7050 同一立体异构体（i1）的 DFTB3+MBD 优化构象；只允许单键旋转；性质为数据集 PBE0+MBD 计算值。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "16\nS0 starting conformer, angstrom\nC -3.15524800 0.41545500 -0.70587900\nC -1.63664900 0.51915200 -0.78761500\nN -1.02441300 -0.15541200 0.36991600\nS 0.98816800 -0.30045000 0.15394600\nO 1.37830400 -1.53866700 0.80253700\nO 1.32789500 -0.01287200 -1.22925800\nC 1.41856900 1.12523200 1.20678200\nH -3.61802500 0.93400000 -1.54264700\nH -3.52664400 0.85749900 0.21570800\nH -3.47736000 -0.62397400 -0.73167300\nH -1.33484500 1.57723200 -0.78674400\nH -1.28523500 0.09013700 -1.74428100\nH -1.35202600 -1.12910000 0.41495100\nH 1.08498600 0.95844100 2.22743900\nH 0.95982800 2.03318700 0.82427600\nH 2.49989700 1.25094400 1.20446800\n" }, { "name": "candidate_A.xyz", "format": "xyz", "unit": "angstrom", "text": "16\ncandidate A, angstrom\nC -1.67074500 1.44011700 -1.51618900\nC -1.92749900 0.74801200 -0.17854100\nN -1.22280200 -0.53894300 -0.02807400\nS 0.77898800 -0.24945400 0.21808300\nO 1.45484800 -0.69227600 -0.99126200\nO 0.96042900 1.08317900 0.76116600\nC 0.99710000 -1.49605000 1.53265600\nH -2.24541900 2.36101900 -1.58897600\nH -1.95541400 0.79935300 -2.34883800\nH -0.61830100 1.69059800 -1.63212200\nH -3.00567800 0.54817500 -0.06294200\nH -1.64216700 1.40566000 0.65237600\nH -1.30431600 -1.07775200 -0.90008600\nH 0.71457600 -2.48225900 1.17384300\nH 0.39231100 -1.24429600 2.39953500\nH 2.04485800 -1.51633500 1.82760600\n" }, { "name": "candidate_B.xyz", "format": "xyz", "unit": "angstrom", "text": "16\ncandidate B, angstrom\nC -1.53495800 2.15210900 -0.33953500\nC -1.81764300 0.71691800 -0.76034900\nN -1.29092400 -0.27223800 0.19970300\nS 0.74565800 -0.37352400 0.09326700\nO 1.11747800 -0.71299700 -1.27196600\nO 1.28104200 0.79633500 0.75857800\nC 0.91534400 -1.83848700 1.17176100\nH -2.00285800 2.84781600 -1.03312900\nH -0.46767700 2.35810700 -0.32562800\nH -1.92673900 2.34961900 0.65543300\nH -1.43039600 0.53578300 -1.78129800\nH -2.90616700 0.55349500 -0.81265100\nH -1.60898600 -1.20572200 -0.09140900\nH 0.47559400 -2.71513100 0.70349000\nH 0.43456700 -1.66446300 2.13072100\nH 1.97399200 -2.02739700 1.34012100\n" }, { "name": "candidate_C.xyz", "format": "xyz", "unit": "angstrom", "text": "16\ncandidate C, angstrom\nC -1.68904700 1.42311600 1.36048400\nC -1.66543800 1.22354100 -0.14974300\nN -1.24603100 -0.13514100 -0.53197800\nS 0.76464000 -0.39706600 -0.33420000\nO 1.17811300 -1.18860900 -1.47935400\nO 1.37461300 0.88417700 -0.02429900\nC 0.71121400 -1.44726400 1.15641400\nH -2.08759900 2.40428300 1.60747500\nH -0.68852000 1.35541300 1.78303400\nH -2.31140900 0.67343700 1.84421100\nH -1.02875100 1.99634900 -0.61933600\nH -2.67844100 1.36796200 -0.55604200\nH -1.40872400 -0.27129700 -1.53772000\nH 0.13100600 -2.34595200 0.96521500\nH 0.27038900 -0.90792000 1.99048600\nH 1.72784100 -1.73414200 1.42001500\n" }, { "name": "candidate_D.xyz", "format": "xyz", "unit": "angstrom", "text": "16\ncandidate D, angstrom\nC -3.15189200 0.65540400 -0.46587000\nC -1.63053200 0.75848400 -0.51817600\nN -1.02606400 -0.31789400 0.27535000\nS 0.97918900 -0.20788900 0.36028300\nO 1.29519400 1.15347700 0.73642600\nO 1.39879000 -1.35284500 1.14100000\nC 1.42622000 -0.47611600 -1.39905100\nH -3.60917900 1.46075200 -1.03646500\nH -3.50798100 0.71837000 0.55924500\nH -3.49334600 -0.29078300 -0.88197800\nH -1.30673900 1.72457600 -0.10942400\nH -1.29657600 0.73245900 -1.57751000\nH -1.27368600 -1.23921400 -0.10335600\nH 0.94226800 0.25805300 -2.03813400\nH 1.14166700 -1.47439200 -1.72038800\nH 2.50434800 -0.37002600 -1.50481300\n" } ], "options": [ { "label": "A", "value": "candidate_A.xyz" }, { "label": "B", "value": "candidate_B.xyz" }, { "label": "C", "value": "candidate_C.xyz" }, { "label": "D", "value": "candidate_D.xyz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-CONF-7206-min_energy", "family": "conformer_target_selection", "ability": "design", "question": "S0 is a conformer of a neutral C3H6O3S molecule. You may change it only by rotating about single bonds: the same atoms in the same order, the same bonds and the same configuration at every stereocentre. Goal: obtain the lowest total PBE0+MBD energy (single-point energies at the supplied geometries). All four candidates A–D satisfy the allowed modification. Which candidate best meets the goal?", "scope": "QM7-X 分子 7206 同一立体异构体（i1）的 DFTB3+MBD 优化构象；只允许单键旋转；性质为数据集 PBE0+MBD 计算值。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nS0 starting conformer, angstrom\nC -2.59984500 0.02119800 1.46826400\nC -1.84393700 0.56537500 0.51401500\nC -1.04212700 -0.23176300 -0.47395700\nS 0.77349600 -0.01247000 -0.17616000\nO 1.13067900 1.37924400 -0.40616200\nO 1.14030500 -0.69421300 1.03851300\nO 1.34520000 -0.88256300 -1.42597300\nH -3.15740000 0.64240400 2.15775900\nH -2.67880300 -1.05334800 1.58530100\nH -1.77503500 1.64820400 0.42154000\nH -1.26080800 0.09622200 -1.49608500\nH -1.27886100 -1.29628700 -0.40489200\nH 1.76095200 -0.38627100 -2.14602100\n" }, { "name": "candidate_A.xyz", "format": "xyz", "unit": "angstrom", "text": "13\ncandidate A, angstrom\nC -2.33377400 1.63674400 0.46468300\nC -1.79626900 0.42311400 0.59895800\nC -1.07330200 -0.29775400 -0.49860800\nS 0.74282900 -0.46335100 -0.14351500\nO 0.91357300 -0.92742900 1.22393700\nO 1.36494300 -1.13894300 -1.25421300\nO 1.19612400 1.08697300 -0.21985900\nH -2.84974100 2.11133800 1.28958800\nH -2.28594800 2.17693500 -0.47356400\nH -1.86219700 -0.09921700 1.55191000\nH -1.19404900 0.21378100 -1.45654600\nH -1.46673200 -1.31339700 -0.61329600\nH 1.19634500 1.58675000 0.60903200\n" }, { "name": "candidate_B.xyz", "format": "xyz", "unit": "angstrom", "text": "13\ncandidate B, angstrom\nC -1.55594700 1.25943200 1.42557900\nC -2.00216900 0.46121200 0.45665000\nC -1.17883700 -0.31665700 -0.53532000\nS 0.65671700 -0.19741500 -0.39495400\nO 1.22505700 -1.19691900 -1.28902500\nO 1.07053600 1.18160000 -0.45662500\nO 0.88685200 -0.71063400 1.12614000\nH -2.25773900 1.77118600 2.07274000\nH -0.50212100 1.43416200 1.60076900\nH -3.07750200 0.33240900 0.32684800\nH -1.43753700 0.00723700 -1.55121800\nH -1.45458700 -1.37729900 -0.49013300\nH 1.18418000 -1.62533500 1.23489500\n" }, { "name": "candidate_C.xyz", "format": "xyz", "unit": "angstrom", "text": "13\ncandidate C, angstrom\nC -2.63575600 1.34387000 0.24787300\nC -1.83000100 0.32456400 0.54760900\nC -1.01198900 -0.41940500 -0.46654100\nS 0.81054700 -0.18663600 -0.21635600\nO 1.51444100 -1.14804600 -1.05427400\nO 1.12757200 1.21721000 -0.25709700\nO 0.94441200 -0.68432100 1.32332700\nH -3.20448900 1.84891600 1.01821100\nH -2.74491600 1.69965700 -0.76976900\nH -1.73244800 -0.00855800 1.57968800\nH -1.24791400 -0.08341300 -1.47959500\nH -1.21988400 -1.49421400 -0.42037700\nH 1.35597400 -1.54913100 1.46424600\n" }, { "name": "candidate_D.xyz", "format": "xyz", "unit": "angstrom", "text": "13\ncandidate D, angstrom\nC -1.56522100 1.19618500 1.57946300\nC -2.01302300 0.39246600 0.61574600\nC -1.18496700 -0.35407200 -0.39583800\nS 0.63863300 -0.16776900 -0.21469700\nO 1.04315700 1.18857900 -0.55369000\nO 1.06847400 -0.79126700 1.01306300\nO 1.08430100 -1.13144000 -1.44933100\nH -2.26167200 1.68360700 2.25065000\nH -0.51147100 1.39429500 1.73294500\nH -3.08655800 0.23228800 0.51017500\nH -1.46812200 -0.03485500 -1.40650100\nH -1.42061400 -1.42359900 -0.34222000\nH 1.54212400 -0.70187300 -2.18645700\n" } ], "options": [ { "label": "A", "value": "candidate_A.xyz" }, { "label": "B", "value": "candidate_B.xyz" }, { "label": "C", "value": "candidate_C.xyz" }, { "label": "D", "value": "candidate_D.xyz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-CONF-7095-min_energy", "family": "conformer_target_selection", "ability": "design", "question": "S0 is a conformer of a neutral C4H8N2S molecule. You may change it only by rotating about single bonds: the same atoms in the same order, the same bonds and the same configuration at every stereocentre. Goal: obtain the lowest total PBE0+MBD energy (single-point energies at the supplied geometries). All four candidates A–D satisfy the allowed modification. Which candidate best meets the goal?", "scope": "QM7-X 分子 7095 同一立体异构体（i1）的 DFTB3+MBD 优化构象；只允许单键旋转；性质为数据集 PBE0+MBD 计算值。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "15\nS0 starting conformer, angstrom\nC -0.77705200 2.51213300 -0.44065100\nN -1.29744900 1.16597300 -0.32917400\nC -0.56481300 0.04038100 -0.08191900\nS -1.35356400 -1.46316200 0.00993200\nN 0.78720100 0.18713800 0.08078300\nC 1.67513800 -0.85733300 0.34191600\nC 2.99686100 -0.66714100 0.49704700\nH -1.60253200 3.18961700 -0.65161300\nH -0.04328800 2.60564100 -1.25369400\nH -0.29054500 2.84695500 0.48663800\nH -2.29698200 1.03246000 -0.44407600\nH 1.18736500 1.12063200 0.01008000\nH 1.20736600 -1.83817700 0.40989900\nH 3.43996700 0.31819200 0.42513700\nH 3.64660300 -1.50474300 0.69909900\n" }, { "name": "candidate_A.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate A, angstrom\nC -1.10447900 2.00515000 -0.41142900\nN -1.23453800 0.57921200 -0.64515000\nC -0.48257200 -0.43256400 -0.12652500\nS -1.11044500 -2.01716700 -0.13675500\nN 0.76139600 -0.22824100 0.41289900\nC 1.63771700 0.84311600 0.23765800\nC 2.83666400 0.90646600 0.84694600\nH -2.10129600 2.45053200 -0.40113900\nH -0.52648000 2.51423300 -1.19735800\nH -0.62941500 2.20767300 0.55170900\nH -2.12938400 0.27478300 -1.01993600\nH 1.15399000 -1.04495800 0.87773700\nH 1.32343300 1.61607600 -0.45907800\nH 3.16405000 0.13064400 1.52638900\nH 3.50022800 1.73588600 0.65560900\n" }, { "name": "candidate_B.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate B, angstrom\nC -2.36363000 1.13644600 -0.14057800\nN -0.93286800 0.95234900 -0.29542000\nC -0.29705900 -0.17174400 0.12534000\nS -1.13355600 -1.46516000 0.84683700\nN 1.06478900 -0.27618700 -0.03893800\nC 1.93867000 0.64810500 -0.60582700\nC 3.26377200 0.43603500 -0.71545900\nH -2.66388400 2.04350100 -0.66544200\nH -2.64519400 1.23113400 0.91562400\nH -2.90989800 0.28418700 -0.55571200\nH -0.40132900 1.72285900 -0.68912700\nH 1.47597100 -1.14416200 0.29739100\nH 1.49225400 1.57410100 -0.96745000\nH 3.71671000 -0.47998800 -0.36054700\nH 3.89829900 1.18473300 -1.16448600\n" }, { "name": "candidate_C.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate C, angstrom\nC -0.66173500 1.96270100 -0.63421000\nN -1.08597200 0.60960600 -0.33174800\nC -0.38124200 -0.31847800 0.37058900\nS -1.19980000 -1.59861900 1.13701000\nN 0.98428600 -0.20719000 0.52901200\nC 1.93752700 0.29122600 -0.37061600\nC 1.76686000 0.49024500 -1.68985300\nH -1.50579900 2.64129800 -0.48956000\nH -0.31389300 2.07722200 -1.67119500\nH 0.14926000 2.26988800 0.02881000\nH -2.08608000 0.43237300 -0.38105800\nH 1.36097400 -0.80010100 1.26665700\nH 2.91189800 0.46585900 0.09126000\nH 0.83828800 0.25208300 -2.18907100\nH 2.58550000 0.86820000 -2.28431000\n" }, { "name": "candidate_D.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate D, angstrom\nC -2.25710800 1.55965600 -0.54728400\nN -0.83680500 1.53159200 -0.25435100\nC -0.14450800 0.36852200 -0.04668500\nS -0.93861400 -1.12732300 -0.14738100\nN 1.19051700 0.55578400 0.23705100\nC 2.21848300 -0.36685000 0.49696300\nC 2.15581800 -1.70644200 0.51453000\nH -2.55975300 2.59091500 -0.72958000\nH -2.84603600 1.16051700 0.28759200\nH -2.48696300 0.95922100 -1.43390200\nH -0.35466800 2.42292100 -0.17343500\nH 1.49476200 1.52720300 0.26860100\nH 3.16362800 0.14116600 0.70166800\nH 1.23818300 -2.24323600 0.31634100\nH 3.05657100 -2.26248200 0.73676900\n" } ], "options": [ { "label": "A", "value": "candidate_A.xyz" }, { "label": "B", "value": "candidate_B.xyz" }, { "label": "C", "value": "candidate_C.xyz" }, { "label": "D", "value": "candidate_D.xyz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-CONF-7032-max_dipole", "family": "conformer_target_selection", "ability": "design", "question": "S0 is a conformer of a neutral C4H10N2S molecule. You may change it only by rotating about single bonds: the same atoms in the same order, the same bonds and the same configuration at every stereocentre. Goal: obtain the largest total dipole-moment magnitude (PBE0+MBD, at the supplied geometries). All four candidates A–D satisfy the allowed modification. Which candidate best meets the goal?", "scope": "QM7-X 分子 7032 同一立体异构体（i1）的 DFTB3+MBD 优化构象；只允许单键旋转；性质为数据集 PBE0+MBD 计算值。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "17\nS0 starting conformer, angstrom\nC -1.38400400 -0.65400500 2.73448500\nC -1.87507900 -1.16698100 1.38646300\nC -1.47550700 -0.26842400 0.21115800\nN -0.03080600 -0.26812400 0.02317700\nC 0.64115500 0.44680000 -0.91549600\nS 2.33787900 0.36193500 -1.00864000\nN -0.06625200 1.24288400 -1.77004300\nH -1.68591200 -1.32876200 3.53157000\nH -1.79612800 0.32916200 2.95059000\nH -0.29941000 -0.57364900 2.75768000\nH -2.96567900 -1.24865800 1.40446200\nH -1.49052600 -2.17712600 1.21287100\nH -1.83966800 0.76061300 0.38399100\nH -1.98074900 -0.62064900 -0.70822000\nH 0.52951400 -0.84195000 0.64573700\nH -1.07664600 1.22474100 -1.80653200\nH 0.43915700 1.71765800 -2.50550500\n" }, { "name": "candidate_A.xyz", "format": "xyz", "unit": "angstrom", "text": "17\ncandidate A, angstrom\nC -1.35857100 -1.41600300 2.37737000\nC -1.77396100 -1.55788500 0.91769200\nC -1.20001600 -0.46440100 0.01257900\nN 0.25609200 -0.55273600 -0.06039100\nC 1.02818400 0.42364900 -0.60143600\nS 0.38218000 1.87117800 -1.21273800\nN 2.37923600 0.18980100 -0.65054500\nH -1.79295200 -2.21032400 2.97967000\nH -1.68952900 -0.46359900 2.78466700\nH -0.27686100 -1.46629600 2.48806900\nH -2.86486400 -1.52924100 0.84809900\nH -1.46696700 -2.54078400 0.54209900\nH -1.47880200 0.53186000 0.38398500\nH -1.63537200 -0.55373800 -0.99826900\nH 0.69152800 -1.41637600 0.25438500\nH 2.79679900 -0.60326100 -0.18041700\nH 2.98102400 0.94129400 -0.95916600\n" }, { "name": "candidate_B.xyz", "format": "xyz", "unit": "angstrom", "text": "17\ncandidate B, angstrom\nC -1.01045900 -2.10652100 1.72777500\nC -1.61150900 -0.70881500 1.81003900\nC -1.22490700 0.18617700 0.62570800\nN 0.21384100 0.42717700 0.58794300\nC 0.92570100 0.60302800 -0.55497700\nS 0.23687000 0.52605600 -2.10705400\nN 2.26497900 0.86004700 -0.41038700\nH -1.32362300 -2.71118400 2.57557800\nH 0.07703400 -2.06668600 1.72704800\nH -1.32474800 -2.61154500 0.81766100\nH -1.30136600 -0.22925000 2.74600400\nH -2.70193800 -0.78238200 1.84860300\nH -1.77128600 1.14483200 0.69951800\nH -1.51561200 -0.27456700 -0.32574900\nH 0.69077300 0.51809500 1.48242800\nH 2.72240800 0.82238500 0.49150200\nH 2.83373300 0.91963700 -1.24389200\n" }, { "name": "candidate_C.xyz", "format": "xyz", "unit": "angstrom", "text": "17\ncandidate C, angstrom\nC -3.27146200 -1.54380600 0.94710700\nC -1.75104100 -1.48568600 0.90458300\nC -1.23386800 -0.25639600 0.15282300\nN 0.22361000 -0.24396600 0.13835100\nC 0.99791500 0.71348300 -0.43622200\nS 2.69419400 0.60360100 -0.36516000\nN 0.39231600 1.76274800 -1.06378700\nH -3.60636800 -2.42543300 1.48747700\nH -3.69002200 -1.58549100 -0.05634400\nH -3.68256300 -0.66792200 1.44470900\nH -1.36019000 -2.39041200 0.42767600\nH -1.35322100 -1.47752100 1.92456200\nH -1.62161200 0.66369700 0.62746700\nH -1.62967600 -0.25521000 -0.87966800\nH 0.71191200 -1.00517500 0.60000000\nH -0.61228800 1.83147000 -1.15593900\nH 0.97618200 2.45733600 -1.50906500\n" }, { "name": "candidate_D.xyz", "format": "xyz", "unit": "angstrom", "text": "17\ncandidate D, angstrom\nC -3.27576200 0.13890200 1.37040500\nC -1.77913300 0.36687200 1.53156300\nC -1.04073500 0.35585400 0.18786700\nN 0.38578200 0.60285600 0.37395700\nC 1.36062000 0.05427300 -0.39711800\nS 1.05098900 -1.04254000 -1.65766800\nN 2.64846900 0.43251600 -0.11644700\nH -3.77518000 0.15865800 2.33605900\nH -3.47509000 -0.82488000 0.90754500\nH -3.72227900 0.90845400 0.74414600\nH -1.35771100 -0.40362600 2.18522300\nH -1.60496300 1.32561600 2.03473700\nH -1.47829100 1.11782000 -0.48319800\nH -1.15443300 -0.61195500 -0.31408300\nH 0.64886500 1.28152900 1.08562800\nH 2.87334100 1.00417100 0.68779800\nH 3.40021000 -0.01815600 -0.62003100\n" } ], "options": [ { "label": "A", "value": "candidate_A.xyz" }, { "label": "B", "value": "candidate_B.xyz" }, { "label": "C", "value": "candidate_C.xyz" }, { "label": "D", "value": "candidate_D.xyz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-QNP007", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the PBE+vdW-relaxed geometry of OE62 molecule MAJHUB (41 atoms, angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "MAJHUB PBE+vdW-relaxed几何；41 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "QNP007-MAJHUB.xyz", "format": "xyz", "unit": "angstrom", "text": "41\r\n\r\nC 18.53240516 34.43021051 30.47797422 \r\nH 19.38328668 34.37008281 29.78515105 \r\nC 17.47540562 33.44951853 29.95484252 \r\nH 16.84676717 33.01728422 30.73515856 \r\nC 16.63071162 34.22991543 28.92923929 \r\nH 16.68450866 33.79155280 27.92026852 \r\nH 15.57324802 34.21475438 29.25007708 \r\nN 18.11555327 32.22402502 29.29435330 \r\nO 19.16899430 32.36798069 28.68338055 \r\nO 17.48674507 31.17269036 29.40309125 \r\nC 19.01571722 34.19190793 31.88912921 \r\nC 20.36383710 34.37682515 32.24665535 \r\nC 19.90855725 33.81781874 34.54913769 \r\nC 18.56565019 33.62617775 34.22654898 \r\nH 17.84978138 33.33215989 34.99296151 \r\nC 18.13628049 33.81055080 32.91546537 \r\nH 17.08066374 33.67039877 32.68636745 \r\nN 17.20190145 35.57177249 28.92939817 \r\nC 17.86660095 35.82416246 30.18123680 \r\nC 16.36561249 36.61495706 28.36616050 \r\nH 16.92642942 37.55714229 28.32884967 \r\nH 15.42343041 36.77694332 28.92583539 \r\nH 16.10867829 36.34635190 27.33276924 \r\nC 18.94694032 36.93954263 30.10670622 \r\nO 19.64151899 37.19331598 29.14379414 \r\nC 18.92509342 37.64658851 31.41016844 \r\nC 19.85507091 38.54623654 31.93127705 \r\nH 20.74283670 38.81323596 31.35905627 \r\nC 19.61170812 39.07549134 33.19716539 \r\nH 20.31975033 39.77929793 33.63465836 \r\nC 18.46332628 38.71596566 33.92583945 \r\nH 18.30356483 39.14879135 34.91340774 \r\nC 17.53372764 37.81880279 33.40464994 \r\nH 16.64342966 37.52900680 33.96186045 \r\nC 17.77779786 37.28734428 32.13716681 \r\nC 16.99237504 36.28715046 31.38000868 \r\nO 15.86041875 35.89650266 31.62059036 \r\nC 20.80979354 34.19199248 33.55650295 \r\nH 20.26028476 33.67387160 35.57025230 \r\nCl 21.54628014 34.85529835 31.05891692 \r\nH 21.86324051 34.34253245 33.78441315 \r\n" } ], "options": [ { "label": "A", "value": "3.5005", "unit": "angstrom" }, { "label": "B", "value": "8.6066", "unit": "angstrom" }, { "label": "C", "value": "9.0202", "unit": "angstrom" }, { "label": "D", "value": "10.0003", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-QNP008", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the PBE+vdW-relaxed geometry of OE62 molecule JIMHOC (57 atoms, angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "JIMHOC PBE+vdW-relaxed几何；57 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "QNP008-JIMHOC.xyz", "format": "xyz", "unit": "angstrom", "text": "57\r\n\r\nC 29.02017577 44.49989876 35.79756574 \r\nC 26.35245204 44.14822419 34.31220168 \r\nC 28.38119805 41.74420657 34.43402701 \r\nC 29.04408868 42.18385502 33.11421989 \r\nC 27.24335256 40.74984674 34.13314366 \r\nC 29.42754681 41.06217798 35.33652013 \r\nC 23.87547265 42.84752254 36.93867527 \r\nO 26.95469318 42.61855095 36.70550757 \r\nSi 27.67776150 43.27869950 35.31756589 \r\nH 29.78745456 44.03396350 36.42925998 \r\nH 26.79623385 44.68866880 33.46484367 \r\nH 25.61024376 43.44289370 33.91706223 \r\nH 28.32957882 42.66886811 32.43327517 \r\nH 29.87793941 42.88129034 33.28010162 \r\nH 29.45446998 41.30845821 32.58414374 \r\nH 26.48926933 41.17677772 33.45657214 \r\nH 27.64687615 39.84877586 33.64209881 \r\nH 26.73032293 40.42810620 35.04958361 \r\nH 28.99562224 40.75184785 36.29810545 \r\nH 29.82356559 40.15856850 34.84396666 \r\nH 30.28407049 41.71877022 35.54602717 \r\nH 23.21931899 43.67050081 36.61188511 \r\nH 24.34133888 42.40339347 36.05094664 \r\nC 26.27961353 43.30774787 37.65102050 \r\nC 24.94403361 43.34032691 37.84680937 \r\nC 28.05799883 43.47342822 39.32204607 \r\nC 23.86453239 43.85600909 40.05559672 \r\nC 21.93967246 42.66621189 40.70042792 \r\nN 24.70919324 44.16086786 39.01026455 \r\nN 26.99778317 44.12504952 38.55097537 \r\nO 23.94157232 44.33876328 41.17634376 \r\nO 22.89585738 42.97408398 39.67299529 \r\nH 26.16164728 44.77305352 40.40057829 \r\nH 28.68947065 44.23063735 39.80228990 \r\nH 27.66323060 42.79196555 40.09895563 \r\nH 28.68390495 42.89093842 38.63652803 \r\nH 23.23470215 42.09101882 37.40811650 \r\nH 21.24447463 41.95563649 40.24319087 \r\nH 22.43063322 42.21412371 41.57129581 \r\nH 21.40601277 43.56942733 41.02249360 \r\nH 24.68290850 46.18574698 37.19257545 \r\nH 25.62729739 47.68706029 37.25636752 \r\nH 26.42968656 46.16066521 36.84285483 \r\nH 28.58822486 45.33704540 36.36067394 \r\nH 29.51420789 44.90723808 34.90432417 \r\nH 25.82097107 44.88053099 34.93463322 \r\nC 25.97481281 44.86673088 39.32057956 \r\nC 25.95190801 46.38517583 38.96606828 \r\nC 24.88188464 47.09220611 39.81330505 \r\nC 25.65533008 46.61062970 37.47636419 \r\nC 27.33658761 46.95978140 39.30905457 \r\nH 23.87321351 46.73564726 39.56800408 \r\nH 25.03860400 46.92562889 40.88690401 \r\nH 24.91112717 48.17436893 39.62327139 \r\nH 28.12470645 46.48599625 38.70883271 \r\nH 27.57854275 46.81520172 40.37252452 \r\nH 27.36150624 48.03950326 39.10780948 \r\n" } ], "options": [ { "label": "A", "value": "11.8784", "unit": "angstrom" }, { "label": "B", "value": "12.5539", "unit": "angstrom" }, { "label": "C", "value": "14.2784", "unit": "angstrom" }, { "label": "D", "value": "15.3145", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-QNP009", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the PBE+vdW-relaxed geometry of OE62 molecule KEGPOC (64 atoms, angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "KEGPOC PBE+vdW-relaxed几何；64 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "QNP009-KEGPOC.xyz", "format": "xyz", "unit": "angstrom", "text": "64\r\n\r\nO 19.86010280 28.28309660 32.76717029 \r\nO 18.64302191 30.24973211 36.66819098 \r\nO 14.17063436 29.25007521 37.95162424 \r\nO 15.95917704 27.85833360 33.65559508 \r\nN 18.88812771 27.97236471 33.70952443 \r\nC 18.41153689 29.04725706 34.22957826 \r\nC 19.02007011 30.32575557 33.66461054 \r\nC 17.29559340 29.03974314 35.18489197 \r\nC 17.41839193 29.69869638 36.42909188 \r\nC 16.36309869 29.75696120 37.33661883 \r\nC 15.14846998 29.14910609 37.00219233 \r\nC 14.97951288 28.49516250 35.77949975 \r\nC 16.05492384 28.44776911 34.87944620 \r\nC 17.09397330 30.62892824 32.04104121 \r\nC 18.86504822 30.89264659 37.91815901 \r\nC 12.90907666 28.65014877 37.67843982 \r\nC 14.71265278 27.29638411 33.26899424 \r\nH 19.45885684 30.60597922 30.83374819 \r\nH 16.44943352 30.24848255 38.30107832 \r\nH 14.03178916 28.03524484 35.52329007 \r\nH 17.21033782 29.58675850 31.74318305 \r\nH 18.72957339 30.19433270 38.75845394 \r\nH 12.29079369 28.84462937 38.56032074 \r\nH 12.43002506 29.09908614 36.79369970 \r\nH 13.00124223 27.56207975 37.53261893 \r\nH 14.87021608 26.89931947 32.26116046 \r\nH 14.41305329 26.47263054 33.93621643 \r\nH 13.91452537 28.05589934 33.24109085 \r\nF 14.93387776 33.45946830 31.32882155 \r\nC 17.94537848 31.16986464 33.01620021 \r\nC 16.08176179 31.39305808 31.46469697 \r\nC 15.92085486 32.70870381 31.88436017 \r\nC 16.73071921 33.27611872 32.85912781 \r\nC 17.74036237 32.49311688 33.41984982 \r\nH 19.47548555 30.89337410 34.48657325 \r\nH 15.41735243 30.98170848 30.70640491 \r\nH 16.56502183 34.30604969 33.17084777 \r\nH 18.38033946 32.92120668 34.19207344 \r\nH 18.19953295 31.76029300 38.05216415 \r\nH 21.19003756 29.39422698 29.49801415 \r\nO 21.86440899 29.72767874 34.53432815 \r\nC 22.47895069 30.35722921 32.23058594 \r\nC 21.56833616 29.90638764 33.37255988 \r\nC 20.13919188 29.73715401 32.76735001 \r\nC 20.37052872 30.25246313 31.32876083 \r\nC 21.12435731 29.14409259 30.56352917 \r\nC 22.51973061 29.14465613 31.24407887 \r\nH 20.61877840 28.17811568 30.64283113 \r\nH 22.72633987 28.20773527 31.77718439 \r\nH 23.33779630 29.28983607 30.52482113 \r\nH 24.38838054 30.07366358 33.19794455 \r\nC 21.48542516 31.33909160 31.50826913 \r\nC 21.09755046 32.54460558 32.37638690 \r\nC 22.00814726 31.88883040 30.17418125 \r\nC 23.83327225 30.86593040 32.67823465 \r\nH 20.82732947 32.27697321 33.40539771 \r\nH 21.93962136 33.24710415 32.44308756 \r\nH 20.24841401 33.08454647 31.93770108 \r\nH 22.42009162 31.12250086 29.50906936 \r\nH 21.19695730 32.39806308 29.63376320 \r\nH 22.79862355 32.63047208 30.35188255 \r\nH 24.43531063 31.19494515 31.82017271 \r\nH 23.74042481 31.70543855 33.37981358 \r\nH 19.90593213 31.22976477 37.89251805 \r\n" } ], "options": [ { "label": "A", "value": "12.2309", "unit": "angstrom" }, { "label": "B", "value": "14.0870", "unit": "angstrom" }, { "label": "C", "value": "15.4271", "unit": "angstrom" }, { "label": "D", "value": "17.1641", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-QNP010", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the PBE+vdW-relaxed geometry of OE62 molecule KEWGID (48 atoms, angstrom). Compute the equal-weight radius of gyration of all supplied sites: Rg = sqrt(sum_i ||ri-centroid||^2 / N). Do not use mass weights. Choose the correct value (angstrom, four decimals).", "scope": "KEWGID PBE+vdW-relaxed几何；48 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "QNP010-KEWGID.xyz", "format": "xyz", "unit": "angstrom", "text": "48\r\n\r\nH 11.41449474 27.63253451 23.84217972 \r\nC 11.79033011 31.29439926 22.47104573 \r\nC 11.84957660 28.89168458 22.18174242 \r\nH 12.00962564 28.08901685 21.46330482 \r\nC 12.20884587 30.30185869 20.21449874 \r\nH 12.65423229 29.35506816 19.88726740 \r\nC 13.10708630 31.46734022 19.76180802 \r\nH 13.71414049 31.88770503 20.57192907 \r\nC 12.14141453 32.49228291 19.10608015 \r\nH 12.16622453 33.47706499 19.58785908 \r\nC 10.78624875 31.82410215 19.23075357 \r\nC 9.57745707 32.50653888 19.79908813 \r\nC 9.58688800 32.15840708 18.35093591 \r\nH 9.71416060 32.95339822 17.61775895 \r\nH 8.96975147 31.31430402 18.04521226 \r\nC 13.86894325 31.99164159 17.64555144 \r\nC 14.94145139 33.06012238 17.87571536 \r\nH 14.81599713 33.54457141 18.85260725 \r\nH 14.87439760 33.83334748 17.10059149 \r\nH 15.94084171 32.60901968 17.84062043 \r\nC 13.99535764 31.29059981 16.30660445 \r\nH 14.97090965 30.79616303 16.22746341 \r\nH 13.90421274 32.01761570 15.49091035 \r\nH 13.20148144 30.54169939 16.21098518 \r\nF 9.63452601 33.80860423 20.17854703 \r\nF 8.76436597 31.81806529 20.64438111 \r\nN 12.00504758 30.16109280 21.66705145 \r\nO 11.86784307 32.43688352 22.03731589 \r\nO 13.91184845 30.99558155 18.68298131 \r\nO 12.55504730 32.56201414 17.74091008 \r\nO 10.98195529 30.44600744 19.51021882 \r\nC 11.30072328 29.74345845 24.39087504 \r\nC 11.52317164 28.64622009 23.46965168 \r\nC 11.38223119 32.21263077 24.69610672 \r\nC 10.04902818 32.83279610 24.79102913 \r\nC 9.89395114 33.92265319 25.66455966 \r\nH 10.75481864 34.25596905 26.24206461 \r\nC 8.66071627 34.55197765 25.77862609 \r\nH 8.54125700 35.39530618 26.45814683 \r\nC 7.57430390 34.10439572 25.01919120 \r\nH 6.60852199 34.60230875 25.10660400 \r\nC 7.72353155 33.02359780 24.14828922 \r\nH 6.88010734 32.67897931 23.55135574 \r\nC 8.95534263 32.38530979 24.03566248 \r\nH 9.06612430 31.54777271 23.35069610 \r\nN 11.48267823 31.02061085 23.79057287 \r\nO 10.97787097 29.65836848 25.56717255 \r\nO 12.37783831 32.57076693 25.27248757 \r\n" } ], "options": [ { "label": "A", "value": "3.7192", "unit": "angstrom" }, { "label": "B", "value": "3.9831", "unit": "angstrom" }, { "label": "C", "value": "4.2467", "unit": "angstrom" }, { "label": "D", "value": "6.9250", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-QNP011", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the PBE+vdW-relaxed geometry of OE62 molecule PEKZAG (70 atoms, angstrom). Compute the equal-weight radius of gyration of all supplied sites: Rg = sqrt(sum_i ||ri-centroid||^2 / N). Do not use mass weights. Choose the correct value (angstrom, four decimals).", "scope": "PEKZAG PBE+vdW-relaxed几何；70 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "QNP011-PEKZAG.xyz", "format": "xyz", "unit": "angstrom", "text": "70\r\n\r\nC 9.86753234 24.00547579 37.72369608 \r\nC 14.14751623 24.04591492 36.36939350 \r\nC 13.64289010 22.73835111 36.40085762 \r\nC 14.49979167 21.63781333 36.34567308 \r\nC 15.87934402 21.82078462 36.25290940 \r\nC 16.39302832 23.11722231 36.18968070 \r\nC 15.53761138 24.21437073 36.23559668 \r\nC 14.75069576 23.55261338 39.67227062 \r\nC 13.79400494 22.66419065 40.15502597 \r\nC 13.25498313 22.83716181 41.43075113 \r\nC 13.69461579 23.90264784 42.21562946 \r\nC 17.79237077 23.61059745 39.51642765 \r\nH 7.94073349 24.15697268 36.75571753 \r\nH 9.48135953 23.48559217 38.60056070 \r\nH 12.56981474 22.57267196 36.46614877 \r\nH 14.08090391 20.63147488 36.37113358 \r\nH 16.54929224 20.96178550 36.21998494 \r\nH 17.46697586 23.27970048 36.11434813 \r\nH 15.16350230 23.39861961 38.67975192 \r\nH 13.47076814 21.83723673 39.52249887 \r\nH 12.50447386 22.14465448 41.81223493 \r\nH 13.29243579 24.04631406 43.21861139 \r\nH 17.22222555 23.05041142 40.25487467 \r\nC 14.14121121 26.60547470 32.97377344 \r\nC 14.02599431 27.98678383 33.13284464 \r\nH 14.40572453 26.18485623 32.00342361 \r\nH 14.20574632 28.65567854 32.29123118 \r\nS 13.43986154 26.14540690 38.18834568 \r\nS 15.31631331 26.76175470 38.54897177 \r\nC 13.25906725 25.27575679 36.45080613 \r\nC 13.57919136 26.25832726 35.31992161 \r\nC 13.92150831 25.75281754 34.05484034 \r\nC 13.67853195 28.50110867 34.38178695 \r\nC 13.45430298 27.64608883 35.46118356 \r\nC 11.76136374 24.96655692 36.52722624 \r\nC 10.88159274 25.34644815 35.50416647 \r\nC 9.52008040 25.05113083 35.58324450 \r\nC 9.00549705 24.38131512 36.69261256 \r\nC 11.22853110 24.29332575 37.64350739 \r\nC 16.22205019 25.59490825 39.87434865 \r\nC 15.20283804 24.63243919 40.44972094 \r\nC 14.65871963 24.78878903 41.73178310 \r\nC 17.39137462 24.90790964 39.16929126 \r\nC 18.17564699 25.61137523 38.24216771 \r\nC 16.75031952 26.60285831 40.90665374 \r\nC 16.43953719 28.54539467 42.34569121 \r\nC 15.96991091 27.68014414 41.35884645 \r\nH 14.01221853 24.67689881 33.91338990 \r\nH 13.58160417 29.57773873 34.52283778 \r\nH 13.17891749 28.06065905 36.42893736 \r\nH 11.26236800 25.87455490 34.63242006 \r\nH 8.85917353 25.35308259 34.77063112 \r\nH 11.88541728 23.99416023 38.45953822 \r\nH 15.95331960 25.21763477 36.17594927 \r\nH 14.99477445 25.60370706 42.36925386 \r\nH 17.90029448 26.62911440 37.96729979 \r\nH 15.81147714 29.37352755 42.67448989 \r\nH 14.98550451 27.84517070 40.92521307 \r\nC 18.92124585 23.02705134 38.93776703 \r\nC 19.68076477 23.73222005 38.00615231 \r\nH 19.20676705 22.01485096 39.22463683 \r\nH 20.56165136 23.27722665 37.55343586 \r\nC 19.30215393 25.03279481 37.66346976 \r\nC 18.01867272 26.42647140 41.48035439 \r\nC 18.48894316 27.29178066 42.46875555 \r\nC 17.70406586 28.35813983 42.90502401 \r\nH 19.88883328 25.60236519 36.94254879 \r\nH 18.64862586 25.60029572 41.15683188 \r\nH 19.47874530 27.12865558 42.89544110 \r\nH 18.07472768 29.03921459 43.67101959 \r\n" } ], "options": [ { "label": "A", "value": "4.1022", "unit": "angstrom" }, { "label": "B", "value": "4.1687", "unit": "angstrom" }, { "label": "C", "value": "4.3877", "unit": "angstrom" }, { "label": "D", "value": "4.6156", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-MNP006", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the Zn sublattice of ZIF-8 (COD 4118891): the 12 zinc atoms of one symmetry-expanded conventional cubic cell (angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "ZIF-8 Zn 亚晶格；12 个原子，一个常规立方晶胞，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "MNP006-ZIF8-Zn.xyz", "format": "xyz", "unit": "angstrom", "text": "12\r\nZIF-8 Zn sublattice, one conventional cell, angstrom\r\nZn 0.0 4.207575 8.41515\r\nZn 0.0 8.41515 4.207575\r\nZn 0.0 8.41515 12.622725\r\nZn 0.0 12.622725 8.41515\r\nZn 4.207575 0.0 8.41515\r\nZn 4.207575 8.41515 0.0\r\nZn 8.41515 0.0 4.207575\r\nZn 8.41515 0.0 12.622725\r\nZn 8.41515 4.207575 0.0\r\nZn 8.41515 12.622725 0.0\r\nZn 12.622725 0.0 8.41515\r\nZn 12.622725 8.41515 0.0\r\n" } ], "options": [ { "label": "A", "value": "17.8512", "unit": "angstrom" }, { "label": "B", "value": "18.8168", "unit": "angstrom" }, { "label": "C", "value": "20.6312", "unit": "angstrom" }, { "label": "D", "value": "21.8632", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-MNP007", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the Zn sublattice of MOF-5 (COD 1516287): the 32 zinc atoms of one symmetry-expanded conventional cubic cell (angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "MOF-5 Zn 亚晶格；32 个原子，一个常规立方晶胞，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "MNP007-MOF5-Zn.xyz", "format": "xyz", "unit": "angstrom", "text": "32\r\nMOF-5 Zn sublattice, one conventional cell, angstrom\r\nZn 5.3321291078 5.3321291078 7.5802208922\r\nZn 5.3321291078 5.3321291078 18.2444791078\r\nZn 5.3321291078 7.5802208922 5.3321291078\r\nZn 5.3321291078 7.5802208922 20.4925708922\r\nZn 5.3321291078 18.2444791078 5.3321291078\r\nZn 5.3321291078 18.2444791078 20.4925708922\r\nZn 5.3321291078 20.4925708922 7.5802208922\r\nZn 5.3321291078 20.4925708922 18.2444791078\r\nZn 7.5802208922 5.3321291078 5.3321291078\r\nZn 7.5802208922 5.3321291078 20.4925708922\r\nZn 7.5802208922 7.5802208922 7.5802208922\r\nZn 7.5802208922 7.5802208922 18.2444791078\r\nZn 7.5802208922 18.2444791078 7.5802208922\r\nZn 7.5802208922 18.2444791078 18.2444791078\r\nZn 7.5802208922 20.4925708922 5.3321291078\r\nZn 7.5802208922 20.4925708922 20.4925708922\r\nZn 18.2444791078 5.3321291078 5.3321291078\r\nZn 18.2444791078 5.3321291078 20.4925708922\r\nZn 18.2444791078 7.5802208922 7.5802208922\r\nZn 18.2444791078 7.5802208922 18.2444791078\r\nZn 18.2444791078 18.2444791078 7.5802208922\r\nZn 18.2444791078 18.2444791078 18.2444791078\r\nZn 18.2444791078 20.4925708922 5.3321291078\r\nZn 18.2444791078 20.4925708922 20.4925708922\r\nZn 20.4925708922 5.3321291078 7.5802208922\r\nZn 20.4925708922 5.3321291078 18.2444791078\r\nZn 20.4925708922 7.5802208922 5.3321291078\r\nZn 20.4925708922 7.5802208922 20.4925708922\r\nZn 20.4925708922 18.2444791078 5.3321291078\r\nZn 20.4925708922 18.2444791078 20.4925708922\r\nZn 20.4925708922 20.4925708922 7.5802208922\r\nZn 20.4925708922 20.4925708922 18.2444791078\r\n" } ], "options": [ { "label": "A", "value": "15.1604", "unit": "angstrom" }, { "label": "B", "value": "23.9459", "unit": "angstrom" }, { "label": "C", "value": "26.2587", "unit": "angstrom" }, { "label": "D", "value": "26.7259", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-MNP010", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the full ordered framework of MOF-5 (COD 1516287): all 424 atoms (Zn, O, C, H) of one symmetry-expanded conventional cubic cell (angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "MOF-5 完整框架；424 个原子，一个常规立方晶胞，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "MNP010-MOF5-full.xyz", "format": "xyz", "unit": "angstrom", "text": "424\r\nMOF-5 full framework, one conventional cell, angstrom\r\nZn 5.3321291078 5.3321291078 7.5802208922\r\nZn 5.3321291078 5.3321291078 18.2444791078\r\nZn 5.3321291078 7.5802208922 5.3321291078\r\nZn 5.3321291078 7.5802208922 20.4925708922\r\nZn 5.3321291078 18.2444791078 5.3321291078\r\nZn 5.3321291078 18.2444791078 20.4925708922\r\nZn 5.3321291078 20.4925708922 7.5802208922\r\nZn 5.3321291078 20.4925708922 18.2444791078\r\nZn 7.5802208922 5.3321291078 5.3321291078\r\nZn 7.5802208922 5.3321291078 20.4925708922\r\nZn 7.5802208922 7.5802208922 7.5802208922\r\nZn 7.5802208922 7.5802208922 18.2444791078\r\nZn 7.5802208922 18.2444791078 7.5802208922\r\nZn 7.5802208922 18.2444791078 18.2444791078\r\nZn 7.5802208922 20.4925708922 5.3321291078\r\nZn 7.5802208922 20.4925708922 20.4925708922\r\nZn 18.2444791078 5.3321291078 5.3321291078\r\nZn 18.2444791078 5.3321291078 20.4925708922\r\nZn 18.2444791078 7.5802208922 7.5802208922\r\nZn 18.2444791078 7.5802208922 18.2444791078\r\nZn 18.2444791078 18.2444791078 7.5802208922\r\nZn 18.2444791078 18.2444791078 18.2444791078\r\nZn 18.2444791078 20.4925708922 5.3321291078\r\nZn 18.2444791078 20.4925708922 20.4925708922\r\nZn 20.4925708922 5.3321291078 7.5802208922\r\nZn 20.4925708922 5.3321291078 18.2444791078\r\nZn 20.4925708922 7.5802208922 5.3321291078\r\nZn 20.4925708922 7.5802208922 20.4925708922\r\nZn 20.4925708922 18.2444791078 5.3321291078\r\nZn 20.4925708922 18.2444791078 20.4925708922\r\nZn 20.4925708922 20.4925708922 7.5802208922\r\nZn 20.4925708922 20.4925708922 18.2444791078\r\nO 6.456175 6.456175 6.456175\r\nO 6.456175 6.456175 19.368525\r\nO 6.456175 19.368525 6.456175\r\nO 6.456175 19.368525 19.368525\r\nO 19.368525 6.456175 6.456175\r\nO 19.368525 6.456175 19.368525\r\nO 19.368525 19.368525 6.456175\r\nO 19.368525 19.368525 19.368525\r\nO 3.456636095 5.668779897 7.243570103\r\nO 3.456636095 5.668779897 18.581129897\r\nO 3.456636095 7.243570103 5.668779897\r\nO 3.456636095 7.243570103 20.155920103\r\nO 3.456636095 18.581129897 5.668779897\r\nO 3.456636095 18.581129897 20.155920103\r\nO 3.456636095 20.155920103 7.243570103\r\nO 3.456636095 20.155920103 18.581129897\r\nO 5.668779897 3.456636095 7.243570103\r\nO 5.668779897 3.456636095 18.581129897\r\nO 5.668779897 5.668779897 9.455713905\r\nO 5.668779897 5.668779897 16.368986095\r\nO 5.668779897 7.243570103 3.456636095\r\nO 5.668779897 7.243570103 22.368063905\r\nO 5.668779897 9.455713905 5.668779897\r\nO 5.668779897 9.455713905 20.155920103\r\nO 5.668779897 16.368986095 5.668779897\r\nO 5.668779897 16.368986095 20.155920103\r\nO 5.668779897 18.581129897 3.456636095\r\nO 5.668779897 18.581129897 22.368063905\r\nO 5.668779897 20.155920103 9.455713905\r\nO 5.668779897 20.155920103 16.368986095\r\nO 5.668779897 22.368063905 7.243570103\r\nO 5.668779897 22.368063905 18.581129897\r\nO 7.243570103 3.456636095 5.668779897\r\nO 7.243570103 3.456636095 20.155920103\r\nO 7.243570103 5.668779897 3.456636095\r\nO 7.243570103 5.668779897 22.368063905\r\nO 7.243570103 7.243570103 9.455713905\r\nO 7.243570103 7.243570103 16.368986095\r\nO 7.243570103 9.455713905 7.243570103\r\nO 7.243570103 9.455713905 18.581129897\r\nO 7.243570103 16.368986095 7.243570103\r\nO 7.243570103 16.368986095 18.581129897\r\nO 7.243570103 18.581129897 9.455713905\r\nO 7.243570103 18.581129897 16.368986095\r\nO 7.243570103 20.155920103 3.456636095\r\nO 7.243570103 20.155920103 22.368063905\r\nO 7.243570103 22.368063905 5.668779897\r\nO 7.243570103 22.368063905 20.155920103\r\nO 9.455713905 5.668779897 5.668779897\r\nO 9.455713905 5.668779897 20.155920103\r\nO 9.455713905 7.243570103 7.243570103\r\nO 9.455713905 7.243570103 18.581129897\r\nO 9.455713905 18.581129897 7.243570103\r\nO 9.455713905 18.581129897 18.581129897\r\nO 9.455713905 20.155920103 5.668779897\r\nO 9.455713905 20.155920103 20.155920103\r\nO 16.368986095 5.668779897 5.668779897\r\nO 16.368986095 5.668779897 20.155920103\r\nO 16.368986095 7.243570103 7.243570103\r\nO 16.368986095 7.243570103 18.581129897\r\nO 16.368986095 18.581129897 7.243570103\r\nO 16.368986095 18.581129897 18.581129897\r\nO 16.368986095 20.155920103 5.668779897\r\nO 16.368986095 20.155920103 20.155920103\r\nO 18.581129897 3.456636095 5.668779897\r\nO 18.581129897 3.456636095 20.155920103\r\nO 18.581129897 5.668779897 3.456636095\r\nO 18.581129897 5.668779897 22.368063905\r\nO 18.581129897 7.243570103 9.455713905\r\nO 18.581129897 7.243570103 16.368986095\r\nO 18.581129897 9.455713905 7.243570103\r\nO 18.581129897 9.455713905 18.581129897\r\nO 18.581129897 16.368986095 7.243570103\r\nO 18.581129897 16.368986095 18.581129897\r\nO 18.581129897 18.581129897 9.455713905\r\nO 18.581129897 18.581129897 16.368986095\r\nO 18.581129897 20.155920103 3.456636095\r\nO 18.581129897 20.155920103 22.368063905\r\nO 18.581129897 22.368063905 5.668779897\r\nO 18.581129897 22.368063905 20.155920103\r\nO 20.155920103 3.456636095 7.243570103\r\nO 20.155920103 3.456636095 18.581129897\r\nO 20.155920103 5.668779897 9.455713905\r\nO 20.155920103 5.668779897 16.368986095\r\nO 20.155920103 7.243570103 3.456636095\r\nO 20.155920103 7.243570103 22.368063905\r\nO 20.155920103 9.455713905 5.668779897\r\nO 20.155920103 9.455713905 20.155920103\r\nO 20.155920103 16.368986095 5.668779897\r\nO 20.155920103 16.368986095 20.155920103\r\nO 20.155920103 18.581129897 3.456636095\r\nO 20.155920103 18.581129897 22.368063905\r\nO 20.155920103 20.155920103 9.455713905\r\nO 20.155920103 20.155920103 16.368986095\r\nO 20.155920103 22.368063905 7.243570103\r\nO 20.155920103 22.368063905 18.581129897\r\nO 22.368063905 5.668779897 7.243570103\r\nO 22.368063905 5.668779897 18.581129897\r\nO 22.368063905 7.243570103 5.668779897\r\nO 22.368063905 7.243570103 20.155920103\r\nO 22.368063905 18.581129897 5.668779897\r\nO 22.368063905 18.581129897 20.155920103\r\nO 22.368063905 20.155920103 7.243570103\r\nO 22.368063905 20.155920103 18.581129897\r\nC 2.878937556 6.456175 6.456175\r\nC 2.878937556 6.456175 19.368525\r\nC 2.878937556 19.368525 6.456175\r\nC 2.878937556 19.368525 19.368525\r\nC 6.456175 2.878937556 6.456175\r\nC 6.456175 2.878937556 19.368525\r\nC 6.456175 6.456175 2.878937556\r\nC 6.456175 6.456175 10.033412444\r\nC 6.456175 6.456175 15.791287556\r\nC 6.456175 6.456175 22.945762444\r\nC 6.456175 10.033412444 6.456175\r\nC 6.456175 10.033412444 19.368525\r\nC 6.456175 15.791287556 6.456175\r\nC 6.456175 15.791287556 19.368525\r\nC 6.456175 19.368525 2.878937556\r\nC 6.456175 19.368525 10.033412444\r\nC 6.456175 19.368525 15.791287556\r\nC 6.456175 19.368525 22.945762444\r\nC 6.456175 22.945762444 6.456175\r\nC 6.456175 22.945762444 19.368525\r\nC 10.033412444 6.456175 6.456175\r\nC 10.033412444 6.456175 19.368525\r\nC 10.033412444 19.368525 6.456175\r\nC 10.033412444 19.368525 19.368525\r\nC 15.791287556 6.456175 6.456175\r\nC 15.791287556 6.456175 19.368525\r\nC 15.791287556 19.368525 6.456175\r\nC 15.791287556 19.368525 19.368525\r\nC 19.368525 2.878937556 6.456175\r\nC 19.368525 2.878937556 19.368525\r\nC 19.368525 6.456175 2.878937556\r\nC 19.368525 6.456175 10.033412444\r\nC 19.368525 6.456175 15.791287556\r\nC 19.368525 6.456175 22.945762444\r\nC 19.368525 10.033412444 6.456175\r\nC 19.368525 10.033412444 19.368525\r\nC 19.368525 15.791287556 6.456175\r\nC 19.368525 15.791287556 19.368525\r\nC 19.368525 19.368525 2.878937556\r\nC 19.368525 19.368525 10.033412444\r\nC 19.368525 19.368525 15.791287556\r\nC 19.368525 19.368525 22.945762444\r\nC 19.368525 22.945762444 6.456175\r\nC 19.368525 22.945762444 19.368525\r\nC 22.945762444 6.456175 6.456175\r\nC 22.945762444 6.456175 19.368525\r\nC 22.945762444 19.368525 6.456175\r\nC 22.945762444 19.368525 19.368525\r\nC 1.385495155 6.456175 6.456175\r\nC 1.385495155 6.456175 19.368525\r\nC 1.385495155 19.368525 6.456175\r\nC 1.385495155 19.368525 19.368525\r\nC 6.456175 1.385495155 6.456175\r\nC 6.456175 1.385495155 19.368525\r\nC 6.456175 6.456175 1.385495155\r\nC 6.456175 6.456175 11.526854845\r\nC 6.456175 6.456175 14.297845155\r\nC 6.456175 6.456175 24.439204845\r\nC 6.456175 11.526854845 6.456175\r\nC 6.456175 11.526854845 19.368525\r\nC 6.456175 14.297845155 6.456175\r\nC 6.456175 14.297845155 19.368525\r\nC 6.456175 19.368525 1.385495155\r\nC 6.456175 19.368525 11.526854845\r\nC 6.456175 19.368525 14.297845155\r\nC 6.456175 19.368525 24.439204845\r\nC 6.456175 24.439204845 6.456175\r\nC 6.456175 24.439204845 19.368525\r\nC 11.526854845 6.456175 6.456175\r\nC 11.526854845 6.456175 19.368525\r\nC 11.526854845 19.368525 6.456175\r\nC 11.526854845 19.368525 19.368525\r\nC 14.297845155 6.456175 6.456175\r\nC 14.297845155 6.456175 19.368525\r\nC 14.297845155 19.368525 6.456175\r\nC 14.297845155 19.368525 19.368525\r\nC 19.368525 1.385495155 6.456175\r\nC 19.368525 1.385495155 19.368525\r\nC 19.368525 6.456175 1.385495155\r\nC 19.368525 6.456175 11.526854845\r\nC 19.368525 6.456175 14.297845155\r\nC 19.368525 6.456175 24.439204845\r\nC 19.368525 11.526854845 6.456175\r\nC 19.368525 11.526854845 19.368525\r\nC 19.368525 14.297845155 6.456175\r\nC 19.368525 14.297845155 19.368525\r\nC 19.368525 19.368525 1.385495155\r\nC 19.368525 19.368525 11.526854845\r\nC 19.368525 19.368525 14.297845155\r\nC 19.368525 19.368525 24.439204845\r\nC 19.368525 24.439204845 6.456175\r\nC 19.368525 24.439204845 19.368525\r\nC 24.439204845 6.456175 6.456175\r\nC 24.439204845 6.456175 19.368525\r\nC 24.439204845 19.368525 6.456175\r\nC 24.439204845 19.368525 19.368525\r\nC 0.685129291 5.626427389 7.285922611\r\nC 0.685129291 5.626427389 18.538777389\r\nC 0.685129291 7.285922611 5.626427389\r\nC 0.685129291 7.285922611 20.198272611\r\nC 0.685129291 18.538777389 5.626427389\r\nC 0.685129291 18.538777389 20.198272611\r\nC 0.685129291 20.198272611 7.285922611\r\nC 0.685129291 20.198272611 18.538777389\r\nC 5.626427389 0.685129291 7.285922611\r\nC 5.626427389 0.685129291 18.538777389\r\nC 5.626427389 5.626427389 12.227220709\r\nC 5.626427389 5.626427389 13.597479291\r\nC 5.626427389 7.285922611 0.685129291\r\nC 5.626427389 7.285922611 25.139570709\r\nC 5.626427389 12.227220709 5.626427389\r\nC 5.626427389 12.227220709 20.198272611\r\nC 5.626427389 13.597479291 5.626427389\r\nC 5.626427389 13.597479291 20.198272611\r\nC 5.626427389 18.538777389 0.685129291\r\nC 5.626427389 18.538777389 25.139570709\r\nC 5.626427389 20.198272611 12.227220709\r\nC 5.626427389 20.198272611 13.597479291\r\nC 5.626427389 25.139570709 7.285922611\r\nC 5.626427389 25.139570709 18.538777389\r\nC 7.285922611 0.685129291 5.626427389\r\nC 7.285922611 0.685129291 20.198272611\r\nC 7.285922611 5.626427389 0.685129291\r\nC 7.285922611 5.626427389 25.139570709\r\nC 7.285922611 7.285922611 12.227220709\r\nC 7.285922611 7.285922611 13.597479291\r\nC 7.285922611 12.227220709 7.285922611\r\nC 7.285922611 12.227220709 18.538777389\r\nC 7.285922611 13.597479291 7.285922611\r\nC 7.285922611 13.597479291 18.538777389\r\nC 7.285922611 18.538777389 12.227220709\r\nC 7.285922611 18.538777389 13.597479291\r\nC 7.285922611 20.198272611 0.685129291\r\nC 7.285922611 20.198272611 25.139570709\r\nC 7.285922611 25.139570709 5.626427389\r\nC 7.285922611 25.139570709 20.198272611\r\nC 12.227220709 5.626427389 5.626427389\r\nC 12.227220709 5.626427389 20.198272611\r\nC 12.227220709 7.285922611 7.285922611\r\nC 12.227220709 7.285922611 18.538777389\r\nC 12.227220709 18.538777389 7.285922611\r\nC 12.227220709 18.538777389 18.538777389\r\nC 12.227220709 20.198272611 5.626427389\r\nC 12.227220709 20.198272611 20.198272611\r\nC 13.597479291 5.626427389 5.626427389\r\nC 13.597479291 5.626427389 20.198272611\r\nC 13.597479291 7.285922611 7.285922611\r\nC 13.597479291 7.285922611 18.538777389\r\nC 13.597479291 18.538777389 7.285922611\r\nC 13.597479291 18.538777389 18.538777389\r\nC 13.597479291 20.198272611 5.626427389\r\nC 13.597479291 20.198272611 20.198272611\r\nC 18.538777389 0.685129291 5.626427389\r\nC 18.538777389 0.685129291 20.198272611\r\nC 18.538777389 5.626427389 0.685129291\r\nC 18.538777389 5.626427389 25.139570709\r\nC 18.538777389 7.285922611 12.227220709\r\nC 18.538777389 7.285922611 13.597479291\r\nC 18.538777389 12.227220709 7.285922611\r\nC 18.538777389 12.227220709 18.538777389\r\nC 18.538777389 13.597479291 7.285922611\r\nC 18.538777389 13.597479291 18.538777389\r\nC 18.538777389 18.538777389 12.227220709\r\nC 18.538777389 18.538777389 13.597479291\r\nC 18.538777389 20.198272611 0.685129291\r\nC 18.538777389 20.198272611 25.139570709\r\nC 18.538777389 25.139570709 5.626427389\r\nC 18.538777389 25.139570709 20.198272611\r\nC 20.198272611 0.685129291 7.285922611\r\nC 20.198272611 0.685129291 18.538777389\r\nC 20.198272611 5.626427389 12.227220709\r\nC 20.198272611 5.626427389 13.597479291\r\nC 20.198272611 7.285922611 0.685129291\r\nC 20.198272611 7.285922611 25.139570709\r\nC 20.198272611 12.227220709 5.626427389\r\nC 20.198272611 12.227220709 20.198272611\r\nC 20.198272611 13.597479291 5.626427389\r\nC 20.198272611 13.597479291 20.198272611\r\nC 20.198272611 18.538777389 0.685129291\r\nC 20.198272611 18.538777389 25.139570709\r\nC 20.198272611 20.198272611 12.227220709\r\nC 20.198272611 20.198272611 13.597479291\r\nC 20.198272611 25.139570709 7.285922611\r\nC 20.198272611 25.139570709 18.538777389\r\nC 25.139570709 5.626427389 7.285922611\r\nC 25.139570709 5.626427389 18.538777389\r\nC 25.139570709 7.285922611 5.626427389\r\nC 25.139570709 7.285922611 20.198272611\r\nC 25.139570709 18.538777389 5.626427389\r\nC 25.139570709 18.538777389 20.198272611\r\nC 25.139570709 20.198272611 7.285922611\r\nC 25.139570709 20.198272611 18.538777389\r\nH 1.14403421 5.05389379 7.85845621\r\nH 1.14403421 5.05389379 17.96624379\r\nH 1.14403421 7.85845621 5.05389379\r\nH 1.14403421 7.85845621 20.77080621\r\nH 1.14403421 17.96624379 5.05389379\r\nH 1.14403421 17.96624379 20.77080621\r\nH 1.14403421 20.77080621 7.85845621\r\nH 1.14403421 20.77080621 17.96624379\r\nH 5.05389379 1.14403421 7.85845621\r\nH 5.05389379 1.14403421 17.96624379\r\nH 5.05389379 5.05389379 11.76831579\r\nH 5.05389379 5.05389379 14.05638421\r\nH 5.05389379 7.85845621 1.14403421\r\nH 5.05389379 7.85845621 24.68066579\r\nH 5.05389379 11.76831579 5.05389379\r\nH 5.05389379 11.76831579 20.77080621\r\nH 5.05389379 14.05638421 5.05389379\r\nH 5.05389379 14.05638421 20.77080621\r\nH 5.05389379 17.96624379 1.14403421\r\nH 5.05389379 17.96624379 24.68066579\r\nH 5.05389379 20.77080621 11.76831579\r\nH 5.05389379 20.77080621 14.05638421\r\nH 5.05389379 24.68066579 7.85845621\r\nH 5.05389379 24.68066579 17.96624379\r\nH 7.85845621 1.14403421 5.05389379\r\nH 7.85845621 1.14403421 20.77080621\r\nH 7.85845621 5.05389379 1.14403421\r\nH 7.85845621 5.05389379 24.68066579\r\nH 7.85845621 7.85845621 11.76831579\r\nH 7.85845621 7.85845621 14.05638421\r\nH 7.85845621 11.76831579 7.85845621\r\nH 7.85845621 11.76831579 17.96624379\r\nH 7.85845621 14.05638421 7.85845621\r\nH 7.85845621 14.05638421 17.96624379\r\nH 7.85845621 17.96624379 11.76831579\r\nH 7.85845621 17.96624379 14.05638421\r\nH 7.85845621 20.77080621 1.14403421\r\nH 7.85845621 20.77080621 24.68066579\r\nH 7.85845621 24.68066579 5.05389379\r\nH 7.85845621 24.68066579 20.77080621\r\nH 11.76831579 5.05389379 5.05389379\r\nH 11.76831579 5.05389379 20.77080621\r\nH 11.76831579 7.85845621 7.85845621\r\nH 11.76831579 7.85845621 17.96624379\r\nH 11.76831579 17.96624379 7.85845621\r\nH 11.76831579 17.96624379 17.96624379\r\nH 11.76831579 20.77080621 5.05389379\r\nH 11.76831579 20.77080621 20.77080621\r\nH 14.05638421 5.05389379 5.05389379\r\nH 14.05638421 5.05389379 20.77080621\r\nH 14.05638421 7.85845621 7.85845621\r\nH 14.05638421 7.85845621 17.96624379\r\nH 14.05638421 17.96624379 7.85845621\r\nH 14.05638421 17.96624379 17.96624379\r\nH 14.05638421 20.77080621 5.05389379\r\nH 14.05638421 20.77080621 20.77080621\r\nH 17.96624379 1.14403421 5.05389379\r\nH 17.96624379 1.14403421 20.77080621\r\nH 17.96624379 5.05389379 1.14403421\r\nH 17.96624379 5.05389379 24.68066579\r\nH 17.96624379 7.85845621 11.76831579\r\nH 17.96624379 7.85845621 14.05638421\r\nH 17.96624379 11.76831579 7.85845621\r\nH 17.96624379 11.76831579 17.96624379\r\nH 17.96624379 14.05638421 7.85845621\r\nH 17.96624379 14.05638421 17.96624379\r\nH 17.96624379 17.96624379 11.76831579\r\nH 17.96624379 17.96624379 14.05638421\r\nH 17.96624379 20.77080621 1.14403421\r\nH 17.96624379 20.77080621 24.68066579\r\nH 17.96624379 24.68066579 5.05389379\r\nH 17.96624379 24.68066579 20.77080621\r\nH 20.77080621 1.14403421 7.85845621\r\nH 20.77080621 1.14403421 17.96624379\r\nH 20.77080621 5.05389379 11.76831579\r\nH 20.77080621 5.05389379 14.05638421\r\nH 20.77080621 7.85845621 1.14403421\r\nH 20.77080621 7.85845621 24.68066579\r\nH 20.77080621 11.76831579 5.05389379\r\nH 20.77080621 11.76831579 20.77080621\r\nH 20.77080621 14.05638421 5.05389379\r\nH 20.77080621 14.05638421 20.77080621\r\nH 20.77080621 17.96624379 1.14403421\r\nH 20.77080621 17.96624379 24.68066579\r\nH 20.77080621 20.77080621 11.76831579\r\nH 20.77080621 20.77080621 14.05638421\r\nH 20.77080621 24.68066579 7.85845621\r\nH 20.77080621 24.68066579 17.96624379\r\nH 24.68066579 5.05389379 7.85845621\r\nH 24.68066579 5.05389379 17.96624379\r\nH 24.68066579 7.85845621 5.05389379\r\nH 24.68066579 7.85845621 20.77080621\r\nH 24.68066579 17.96624379 5.05389379\r\nH 24.68066579 17.96624379 20.77080621\r\nH 24.68066579 20.77080621 7.85845621\r\nH 24.68066579 20.77080621 17.96624379\r\n" } ], "options": [ { "label": "A", "value": "12.1302", "unit": "angstrom" }, { "label": "B", "value": "24.4544", "unit": "angstrom" }, { "label": "C", "value": "30.6102", "unit": "angstrom" }, { "label": "D", "value": "42.3563", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-CNP007", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is one vancomycin monomer, PDB 1AA5 chain A (132 atoms, major altLoc/occupancy only; angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "1AA5 vancomycin单体（chain A）；132 个原子，坐标单位 Å，仅主占位/主构象；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "CNP007-1AA5-chainA.xyz", "format": "xyz", "unit": "angstrom", "text": "132\r\nVancomycin 1AA5 chainA, major altLoc/occupancy only, angstrom\r\nN 10.127 8.826 -4.03\r\nC 10.446 10.141 -4.639\r\nC 8.858 8.812 -3.244\r\nC 7.715 9.246 -4.189\r\nO 7.547 8.688 -5.252\r\nC 8.552 7.426 -2.726\r\nC 9.587 6.788 -1.78\r\nC 9.125 5.395 -1.392\r\nC 9.835 7.62 -0.583\r\nH 10.887 8.557 -3.424\r\nH 11.271 10.077 -5.126\r\nH 10.533 10.801 -3.948\r\nH 9.74 10.396 -5.238\r\nH 8.925 9.44 -2.494\r\nH 8.44 6.837 -3.489\r\nH 7.701 7.46 -2.261\r\nH 10.432 6.702 -2.269\r\nH 8.972 4.876 -2.185\r\nH 8.311 5.457 -0.888\r\nH 9.801 4.971 -0.858\r\nH 10.127 8.494 -0.855\r\nH 10.515 7.21 -0.043\r\nH 9.025 7.698 -0.073\r\nH 10.062 8.136 -4.764\r\nN 6.894 10.223 -3.742\r\nC 5.824 10.725 -4.588\r\nC 4.491 9.963 -4.459\r\nO 3.547 10.291 -5.161\r\nC 5.544 12.254 -4.376\r\nO 6.731 13.006 -4.505\r\nC 4.868 12.532 -3.066\r\nC 3.489 12.76 -3.038\r\nC 5.577 12.564 -1.859\r\nC 2.836 12.923 -1.83\r\nCL 1.135 13.234 -1.833\r\nC 4.904 12.695 -0.669\r\nC 3.523 12.845 -0.655\r\nO 2.866 12.894 0.557\r\nH 7.005 10.548 -2.953\r\nH 6.123 10.618 -5.515\r\nH 4.935 12.542 -5.088\r\nH 7.083 12.839 -5.227\r\nH 3.009 12.801 -3.834\r\nH 6.505 12.495 -1.863\r\nH 5.375 12.684 0.132\r\nN 4.449 8.963 -3.584\r\nC 3.334 8.009 -3.566\r\nC 2.302 8.294 -2.468\r\nO 1.165 8.692 -2.806\r\nC 3.841 6.575 -3.629\r\nC 4.943 6.227 -2.632\r\nO 5.227 6.979 -1.683\r\nN 5.555 5.076 -2.861\r\nH 5.089 8.874 -3.016\r\nH 2.859 8.152 -4.411\r\nH 3.092 5.978 -3.479\r\nH 4.173 6.406 -4.525\r\nH 5.321 4.591 -3.531\r\nH 6.186 4.813 -2.339\r\nN 2.669 8.1 -1.216\r\nC 1.695 8.107 -0.115\r\nC 1.887 6.862 0.723\r\nO 2.988 6.455 1.041\r\nC 1.72 9.379 0.737\r\nC 1.139 9.408 1.973\r\nC 1.145 10.574 2.737\r\nC 1.693 11.737 2.232\r\nO 1.794 12.903 3.004\r\nC 2.275 11.709 0.977\r\nC 2.29 10.55 0.247\r\nH 3.5 7.966 -1.039\r\nH 0.804 8.049 -0.519\r\nH 0.734 8.641 2.309\r\nH 2.69 10.545 -0.592\r\nN 0.734 6.293 1.15\r\nC 0.718 5.365 2.242\r\nC -0.686 5.468 2.895\r\nO -1.628 5.852 2.205\r\nC 0.93 3.872 1.977\r\nC 1.938 3.204 2.649\r\nC 2.017 1.808 2.682\r\nC 1.043 1.086 1.989\r\nO 1.089 -0.286 2.062\r\nC 0.08 1.751 1.263\r\nC 0.018 3.128 1.238\r\nH -0.005 6.492 0.758\r\nH 1.384 5.656 2.9\r\nH 2.586 3.701 3.094\r\nH 0.476 -0.604 1.619\r\nH -0.543 1.26 0.779\r\nH -0.631 3.558 0.73\r\nN -0.841 5.066 4.156\r\nC 0.153 4.642 5.068\r\nO 0.644 10.625 4.037\r\nC -0.746 8.966 5.056\r\nC 1.622 8.643 5.053\r\nC 0.519 9.416 4.702\r\nC 0.211 6.945 5.959\r\nC -0.899 7.756 5.699\r\nC 1.487 7.428 5.657\r\nC 0.072 5.496 6.406\r\nCL 3.25 9.214 4.691\r\nO -0.998 2.532 5.187\r\nC 0.071 3.128 5.32\r\nO -1.15 5.269 7.029\r\nH -1.648 5.066 4.453\r\nH 1.024 4.823 4.657\r\nH -1.493 9.483 4.859\r\nH -1.747 7.477 5.961\r\nH 2.24 6.923 5.867\r\nH 0.808 5.255 7.006\r\nH -1.198 4.483 7.258\r\nN 1.23 2.52 5.592\r\nO 4.706 1.291 1.808\r\nC 4.329 0.915 3.056\r\nC 3.042 1.139 3.548\r\nC 5.301 0.282 3.852\r\nC 5.003 -0.095 5.14\r\nO 5.881 -0.668 5.984\r\nC 3.708 0.139 5.646\r\nC 2.747 0.764 4.868\r\nC 1.363 1.079 5.448\r\nC 1.094 0.328 6.804\r\nO 0.845 -0.905 6.648\r\nO 1.168 0.946 7.841\r\nH 1.904 2.986 5.854\r\nH 0.691 0.779 4.801\r\nH 4.075 1.65 1.428\r\nH 6.148 0.117 3.505\r\nH 6.605 -0.752 5.609\r\nH 3.497 -0.129 6.511\r\nH 1.007 0.445 8.47\r\n" } ], "options": [ { "label": "A", "value": "6.4797", "unit": "angstrom" }, { "label": "B", "value": "14.1390", "unit": "angstrom" }, { "label": "C", "value": "18.7763", "unit": "angstrom" }, { "label": "D", "value": "19.5698", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-CNP008", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the second vancomycin monomer of the same asymmetric dimer, PDB 1AA5 chain B (132 atoms, major altLoc/occupancy only; angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "1AA5 vancomycin单体（chain B）；132 个原子，坐标单位 Å，仅主占位/主构象；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "CNP008-1AA5-chainB.xyz", "format": "xyz", "unit": "angstrom", "text": "132\r\nVancomycin 1AA5 chainB, major altLoc/occupancy only, angstrom\r\nN -13.037 5.891 5.853\r\nC -13.354 6.417 7.214\r\nC -11.668 6.227 5.337\r\nC -10.68 5.657 6.376\r\nO -10.897 4.548 6.863\r\nC -11.446 5.565 4.011\r\nC -12.393 6.014 2.858\r\nC -12.226 7.481 2.576\r\nC -12.173 5.19 1.667\r\nH -13.719 6.252 5.204\r\nH -14.244 6.153 7.459\r\nH -13.294 7.375 7.209\r\nH -12.728 6.06 7.849\r\nH -11.56 7.197 5.259\r\nH -11.542 4.607 4.129\r\nH -10.531 5.734 3.736\r\nH -13.316 5.869 3.156\r\nH -12.378 7.981 3.381\r\nH -12.857 7.752 1.906\r\nH -11.334 7.646 2.261\r\nH -12.287 4.264 1.893\r\nH -11.281 5.332 1.34\r\nH -12.805 5.434 0.988\r\nH -13.135 4.887 5.868\r\nN -9.595 6.386 6.606\r\nC -8.669 5.974 7.643\r\nC -7.321 5.484 7.113\r\nO -6.505 5.032 7.901\r\nC -8.491 7.054 8.771\r\nO -9.827 7.384 9.115\r\nC -7.687 8.239 8.256\r\nC -6.305 8.231 8.391\r\nC -8.286 9.252 7.515\r\nC -5.54 9.185 7.786\r\nCL -3.792 9.156 7.959\r\nC -7.501 10.204 6.908\r\nC -6.125 10.166 6.999\r\nO -5.357 11.066 6.297\r\nH -9.442 7.096 6.145\r\nH -9.083 5.2 8.078\r\nH -8.037 6.656 9.543\r\nH -10.213 6.713 9.385\r\nH -5.896 7.568 8.899\r\nH -9.212 9.286 7.431\r\nH -7.906 10.889 6.426\r\nN -7.112 5.548 5.815\r\nC -5.998 4.818 5.152\r\nC -4.911 5.737 4.594\r\nO -3.748 5.59 4.929\r\nC -6.618 3.973 4.021\r\nC -7.785 3.135 4.507\r\nO -8.787 2.996 3.707\r\nN -7.794 2.711 5.722\r\nH -7.638 6.029 5.334\r\nH -5.59 4.213 5.805\r\nH -6.922 4.562 3.313\r\nH -5.939 3.388 3.651\r\nH -7.104 2.825 6.222\r\nH -8.49 2.314 6.034\r\nN -5.305 6.651 3.696\r\nC -4.357 7.502 2.979\r\nC -4.675 7.472 1.489\r\nO -5.801 7.694 1.08\r\nC -4.356 8.956 3.449\r\nC -3.777 9.919 2.663\r\nC -3.797 11.247 3.031\r\nC -4.341 11.623 4.272\r\nO -4.46 12.901 4.633\r\nC -4.877 10.637 5.059\r\nC -4.907 9.32 4.661\r\nH -6.145 6.741 3.537\r\nH -3.457 7.136 3.109\r\nH -3.363 9.671 1.868\r\nH -5.297 8.677 5.207\r\nN -3.61 7.273 0.699\r\nC -3.568 7.559 -0.722\r\nC -2.155 8.154 -0.982\r\nO -1.274 7.96 -0.146\r\nC -3.685 6.352 -1.651\r\nC -4.596 6.395 -2.683\r\nC -4.575 5.431 -3.71\r\nC -3.674 4.397 -3.602\r\nO -3.656 3.446 -4.61\r\nC -2.786 4.305 -2.548\r\nC -2.804 5.296 -1.57\r\nH -2.899 6.953 1.062\r\nH -4.254 8.22 -0.948\r\nH -5.235 7.071 -2.703\r\nH -3.085 2.881 -4.443\r\nH -2.189 3.594 -2.491\r\nH -2.213 5.245 -0.854\r\nN -1.902 8.752 -2.152\r\nC -2.859 9.265 -3.103\r\nO -3.27 12.255 2.245\r\nC -1.886 11.848 0.322\r\nC -4.262 11.822 0.098\r\nC -3.16 11.966 0.892\r\nC -2.897 11.345 -1.809\r\nC -1.763 11.54 -0.991\r\nC -4.142 11.521 -1.24\r\nC -2.749 10.819 -3.21\r\nCL -5.874 11.966 0.776\r\nO -1.604 8.141 -4.814\r\nC -2.725 8.504 -4.422\r\nO -1.529 11.143 -3.827\r\nH -1.073 8.84 -2.362\r\nH -3.75 9.065 -2.748\r\nH -1.128 11.98 0.844\r\nH -0.914 11.456 -1.362\r\nH -4.905 11.435 -1.764\r\nH -3.487 11.157 -3.76\r\nH -1.07 11.583 -3.309\r\nN -3.857 8.19 -5.027\r\nO -6.947 4.049 -3.745\r\nC -6.762 4.9 -4.778\r\nC -5.537 5.58 -4.858\r\nC -7.697 5.012 -5.788\r\nC -7.456 5.863 -6.892\r\nO -8.36 6.001 -7.86\r\nC -6.235 6.54 -6.918\r\nC -5.29 6.418 -5.928\r\nC -3.95 7.169 -6.078\r\nC -3.708 7.803 -7.496\r\nO -3.359 7.033 -8.352\r\nO -3.957 8.963 -7.662\r\nH -4.574 8.603 -4.794\r\nH -3.231 6.521 -5.92\r\nH -7.661 3.657 -3.838\r\nH -8.488 4.525 -5.743\r\nH -9.014 5.537 -7.691\r\nH -6.054 7.1 -7.638\r\nH -3.789 9.17 -8.438\r\n" } ], "options": [ { "label": "A", "value": "19.2646", "unit": "angstrom" }, { "label": "B", "value": "20.8503", "unit": "angstrom" }, { "label": "C", "value": "21.6646", "unit": "angstrom" }, { "label": "D", "value": "24.7607", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-CNP009", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the full vancomycin asymmetric dimer, PDB 1AA5 chains A+B (264 atoms: chain A as rows 1–132, chain B as rows 133–264; angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "1AA5 完整不对称二聚体（chain A+B）；264 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "CNP009-1AA5-dimer.xyz", "format": "xyz", "unit": "angstrom", "text": "264\r\nVancomycin 1AA5 dimer, major altLoc/occupancy only, angstrom\r\nN 10.127 8.826 -4.03\r\nC 10.446 10.141 -4.639\r\nC 8.858 8.812 -3.244\r\nC 7.715 9.246 -4.189\r\nO 7.547 8.688 -5.252\r\nC 8.552 7.426 -2.726\r\nC 9.587 6.788 -1.78\r\nC 9.125 5.395 -1.392\r\nC 9.835 7.62 -0.583\r\nH 10.887 8.557 -3.424\r\nH 11.271 10.077 -5.126\r\nH 10.533 10.801 -3.948\r\nH 9.74 10.396 -5.238\r\nH 8.925 9.44 -2.494\r\nH 8.44 6.837 -3.489\r\nH 7.701 7.46 -2.261\r\nH 10.432 6.702 -2.269\r\nH 8.972 4.876 -2.185\r\nH 8.311 5.457 -0.888\r\nH 9.801 4.971 -0.858\r\nH 10.127 8.494 -0.855\r\nH 10.515 7.21 -0.043\r\nH 9.025 7.698 -0.073\r\nH 10.062 8.136 -4.764\r\nN 6.894 10.223 -3.742\r\nC 5.824 10.725 -4.588\r\nC 4.491 9.963 -4.459\r\nO 3.547 10.291 -5.161\r\nC 5.544 12.254 -4.376\r\nO 6.731 13.006 -4.505\r\nC 4.868 12.532 -3.066\r\nC 3.489 12.76 -3.038\r\nC 5.577 12.564 -1.859\r\nC 2.836 12.923 -1.83\r\nCL 1.135 13.234 -1.833\r\nC 4.904 12.695 -0.669\r\nC 3.523 12.845 -0.655\r\nO 2.866 12.894 0.557\r\nH 7.005 10.548 -2.953\r\nH 6.123 10.618 -5.515\r\nH 4.935 12.542 -5.088\r\nH 7.083 12.839 -5.227\r\nH 3.009 12.801 -3.834\r\nH 6.505 12.495 -1.863\r\nH 5.375 12.684 0.132\r\nN 4.449 8.963 -3.584\r\nC 3.334 8.009 -3.566\r\nC 2.302 8.294 -2.468\r\nO 1.165 8.692 -2.806\r\nC 3.841 6.575 -3.629\r\nC 4.943 6.227 -2.632\r\nO 5.227 6.979 -1.683\r\nN 5.555 5.076 -2.861\r\nH 5.089 8.874 -3.016\r\nH 2.859 8.152 -4.411\r\nH 3.092 5.978 -3.479\r\nH 4.173 6.406 -4.525\r\nH 5.321 4.591 -3.531\r\nH 6.186 4.813 -2.339\r\nN 2.669 8.1 -1.216\r\nC 1.695 8.107 -0.115\r\nC 1.887 6.862 0.723\r\nO 2.988 6.455 1.041\r\nC 1.72 9.379 0.737\r\nC 1.139 9.408 1.973\r\nC 1.145 10.574 2.737\r\nC 1.693 11.737 2.232\r\nO 1.794 12.903 3.004\r\nC 2.275 11.709 0.977\r\nC 2.29 10.55 0.247\r\nH 3.5 7.966 -1.039\r\nH 0.804 8.049 -0.519\r\nH 0.734 8.641 2.309\r\nH 2.69 10.545 -0.592\r\nN 0.734 6.293 1.15\r\nC 0.718 5.365 2.242\r\nC -0.686 5.468 2.895\r\nO -1.628 5.852 2.205\r\nC 0.93 3.872 1.977\r\nC 1.938 3.204 2.649\r\nC 2.017 1.808 2.682\r\nC 1.043 1.086 1.989\r\nO 1.089 -0.286 2.062\r\nC 0.08 1.751 1.263\r\nC 0.018 3.128 1.238\r\nH -0.005 6.492 0.758\r\nH 1.384 5.656 2.9\r\nH 2.586 3.701 3.094\r\nH 0.476 -0.604 1.619\r\nH -0.543 1.26 0.779\r\nH -0.631 3.558 0.73\r\nN -0.841 5.066 4.156\r\nC 0.153 4.642 5.068\r\nO 0.644 10.625 4.037\r\nC -0.746 8.966 5.056\r\nC 1.622 8.643 5.053\r\nC 0.519 9.416 4.702\r\nC 0.211 6.945 5.959\r\nC -0.899 7.756 5.699\r\nC 1.487 7.428 5.657\r\nC 0.072 5.496 6.406\r\nCL 3.25 9.214 4.691\r\nO -0.998 2.532 5.187\r\nC 0.071 3.128 5.32\r\nO -1.15 5.269 7.029\r\nH -1.648 5.066 4.453\r\nH 1.024 4.823 4.657\r\nH -1.493 9.483 4.859\r\nH -1.747 7.477 5.961\r\nH 2.24 6.923 5.867\r\nH 0.808 5.255 7.006\r\nH -1.198 4.483 7.258\r\nN 1.23 2.52 5.592\r\nO 4.706 1.291 1.808\r\nC 4.329 0.915 3.056\r\nC 3.042 1.139 3.548\r\nC 5.301 0.282 3.852\r\nC 5.003 -0.095 5.14\r\nO 5.881 -0.668 5.984\r\nC 3.708 0.139 5.646\r\nC 2.747 0.764 4.868\r\nC 1.363 1.079 5.448\r\nC 1.094 0.328 6.804\r\nO 0.845 -0.905 6.648\r\nO 1.168 0.946 7.841\r\nH 1.904 2.986 5.854\r\nH 0.691 0.779 4.801\r\nH 4.075 1.65 1.428\r\nH 6.148 0.117 3.505\r\nH 6.605 -0.752 5.609\r\nH 3.497 -0.129 6.511\r\nH 1.007 0.445 8.47\r\nN -13.037 5.891 5.853\r\nC -13.354 6.417 7.214\r\nC -11.668 6.227 5.337\r\nC -10.68 5.657 6.376\r\nO -10.897 4.548 6.863\r\nC -11.446 5.565 4.011\r\nC -12.393 6.014 2.858\r\nC -12.226 7.481 2.576\r\nC -12.173 5.19 1.667\r\nH -13.719 6.252 5.204\r\nH -14.244 6.153 7.459\r\nH -13.294 7.375 7.209\r\nH -12.728 6.06 7.849\r\nH -11.56 7.197 5.259\r\nH -11.542 4.607 4.129\r\nH -10.531 5.734 3.736\r\nH -13.316 5.869 3.156\r\nH -12.378 7.981 3.381\r\nH -12.857 7.752 1.906\r\nH -11.334 7.646 2.261\r\nH -12.287 4.264 1.893\r\nH -11.281 5.332 1.34\r\nH -12.805 5.434 0.988\r\nH -13.135 4.887 5.868\r\nN -9.595 6.386 6.606\r\nC -8.669 5.974 7.643\r\nC -7.321 5.484 7.113\r\nO -6.505 5.032 7.901\r\nC -8.491 7.054 8.771\r\nO -9.827 7.384 9.115\r\nC -7.687 8.239 8.256\r\nC -6.305 8.231 8.391\r\nC -8.286 9.252 7.515\r\nC -5.54 9.185 7.786\r\nCL -3.792 9.156 7.959\r\nC -7.501 10.204 6.908\r\nC -6.125 10.166 6.999\r\nO -5.357 11.066 6.297\r\nH -9.442 7.096 6.145\r\nH -9.083 5.2 8.078\r\nH -8.037 6.656 9.543\r\nH -10.213 6.713 9.385\r\nH -5.896 7.568 8.899\r\nH -9.212 9.286 7.431\r\nH -7.906 10.889 6.426\r\nN -7.112 5.548 5.815\r\nC -5.998 4.818 5.152\r\nC -4.911 5.737 4.594\r\nO -3.748 5.59 4.929\r\nC -6.618 3.973 4.021\r\nC -7.785 3.135 4.507\r\nO -8.787 2.996 3.707\r\nN -7.794 2.711 5.722\r\nH -7.638 6.029 5.334\r\nH -5.59 4.213 5.805\r\nH -6.922 4.562 3.313\r\nH -5.939 3.388 3.651\r\nH -7.104 2.825 6.222\r\nH -8.49 2.314 6.034\r\nN -5.305 6.651 3.696\r\nC -4.357 7.502 2.979\r\nC -4.675 7.472 1.489\r\nO -5.801 7.694 1.08\r\nC -4.356 8.956 3.449\r\nC -3.777 9.919 2.663\r\nC -3.797 11.247 3.031\r\nC -4.341 11.623 4.272\r\nO -4.46 12.901 4.633\r\nC -4.877 10.637 5.059\r\nC -4.907 9.32 4.661\r\nH -6.145 6.741 3.537\r\nH -3.457 7.136 3.109\r\nH -3.363 9.671 1.868\r\nH -5.297 8.677 5.207\r\nN -3.61 7.273 0.699\r\nC -3.568 7.559 -0.722\r\nC -2.155 8.154 -0.982\r\nO -1.274 7.96 -0.146\r\nC -3.685 6.352 -1.651\r\nC -4.596 6.395 -2.683\r\nC -4.575 5.431 -3.71\r\nC -3.674 4.397 -3.602\r\nO -3.656 3.446 -4.61\r\nC -2.786 4.305 -2.548\r\nC -2.804 5.296 -1.57\r\nH -2.899 6.953 1.062\r\nH -4.254 8.22 -0.948\r\nH -5.235 7.071 -2.703\r\nH -3.085 2.881 -4.443\r\nH -2.189 3.594 -2.491\r\nH -2.213 5.245 -0.854\r\nN -1.902 8.752 -2.152\r\nC -2.859 9.265 -3.103\r\nO -3.27 12.255 2.245\r\nC -1.886 11.848 0.322\r\nC -4.262 11.822 0.098\r\nC -3.16 11.966 0.892\r\nC -2.897 11.345 -1.809\r\nC -1.763 11.54 -0.991\r\nC -4.142 11.521 -1.24\r\nC -2.749 10.819 -3.21\r\nCL -5.874 11.966 0.776\r\nO -1.604 8.141 -4.814\r\nC -2.725 8.504 -4.422\r\nO -1.529 11.143 -3.827\r\nH -1.073 8.84 -2.362\r\nH -3.75 9.065 -2.748\r\nH -1.128 11.98 0.844\r\nH -0.914 11.456 -1.362\r\nH -4.905 11.435 -1.764\r\nH -3.487 11.157 -3.76\r\nH -1.07 11.583 -3.309\r\nN -3.857 8.19 -5.027\r\nO -6.947 4.049 -3.745\r\nC -6.762 4.9 -4.778\r\nC -5.537 5.58 -4.858\r\nC -7.697 5.012 -5.788\r\nC -7.456 5.863 -6.892\r\nO -8.36 6.001 -7.86\r\nC -6.235 6.54 -6.918\r\nC -5.29 6.418 -5.928\r\nC -3.95 7.169 -6.078\r\nC -3.708 7.803 -7.496\r\nO -3.359 7.033 -8.352\r\nO -3.957 8.963 -7.662\r\nH -4.574 8.603 -4.794\r\nH -3.231 6.521 -5.92\r\nH -7.661 3.657 -3.838\r\nH -8.488 4.525 -5.743\r\nH -9.014 5.537 -7.691\r\nH -6.054 7.1 -7.638\r\nH -3.789 9.17 -8.438\r\n" } ], "options": [ { "label": "A", "value": "26.8478", "unit": "angstrom" }, { "label": "B", "value": "28.7192", "unit": "angstrom" }, { "label": "C", "value": "28.8050", "unit": "angstrom" }, { "label": "D", "value": "34.2672", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-CNP011", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the full vancomycin asymmetric dimer, PDB 1AA5 chains A+B (264 atoms: chain A as rows 1–132, chain B as rows 133–264; angstrom). Compute the equal-weight radius of gyration of all supplied sites: Rg = sqrt(sum_i ||ri-centroid||^2 / N). Do not use mass weights. Choose the correct value (angstrom, four decimals).", "scope": "1AA5 完整二聚体；264 个原子，Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "inputs": [ { "name": "CNP011-1AA5-dimer.xyz", "format": "xyz", "unit": "angstrom", "text": "264\r\nVancomycin 1AA5 dimer, major altLoc/occupancy only, angstrom\r\nN 10.127 8.826 -4.03\r\nC 10.446 10.141 -4.639\r\nC 8.858 8.812 -3.244\r\nC 7.715 9.246 -4.189\r\nO 7.547 8.688 -5.252\r\nC 8.552 7.426 -2.726\r\nC 9.587 6.788 -1.78\r\nC 9.125 5.395 -1.392\r\nC 9.835 7.62 -0.583\r\nH 10.887 8.557 -3.424\r\nH 11.271 10.077 -5.126\r\nH 10.533 10.801 -3.948\r\nH 9.74 10.396 -5.238\r\nH 8.925 9.44 -2.494\r\nH 8.44 6.837 -3.489\r\nH 7.701 7.46 -2.261\r\nH 10.432 6.702 -2.269\r\nH 8.972 4.876 -2.185\r\nH 8.311 5.457 -0.888\r\nH 9.801 4.971 -0.858\r\nH 10.127 8.494 -0.855\r\nH 10.515 7.21 -0.043\r\nH 9.025 7.698 -0.073\r\nH 10.062 8.136 -4.764\r\nN 6.894 10.223 -3.742\r\nC 5.824 10.725 -4.588\r\nC 4.491 9.963 -4.459\r\nO 3.547 10.291 -5.161\r\nC 5.544 12.254 -4.376\r\nO 6.731 13.006 -4.505\r\nC 4.868 12.532 -3.066\r\nC 3.489 12.76 -3.038\r\nC 5.577 12.564 -1.859\r\nC 2.836 12.923 -1.83\r\nCL 1.135 13.234 -1.833\r\nC 4.904 12.695 -0.669\r\nC 3.523 12.845 -0.655\r\nO 2.866 12.894 0.557\r\nH 7.005 10.548 -2.953\r\nH 6.123 10.618 -5.515\r\nH 4.935 12.542 -5.088\r\nH 7.083 12.839 -5.227\r\nH 3.009 12.801 -3.834\r\nH 6.505 12.495 -1.863\r\nH 5.375 12.684 0.132\r\nN 4.449 8.963 -3.584\r\nC 3.334 8.009 -3.566\r\nC 2.302 8.294 -2.468\r\nO 1.165 8.692 -2.806\r\nC 3.841 6.575 -3.629\r\nC 4.943 6.227 -2.632\r\nO 5.227 6.979 -1.683\r\nN 5.555 5.076 -2.861\r\nH 5.089 8.874 -3.016\r\nH 2.859 8.152 -4.411\r\nH 3.092 5.978 -3.479\r\nH 4.173 6.406 -4.525\r\nH 5.321 4.591 -3.531\r\nH 6.186 4.813 -2.339\r\nN 2.669 8.1 -1.216\r\nC 1.695 8.107 -0.115\r\nC 1.887 6.862 0.723\r\nO 2.988 6.455 1.041\r\nC 1.72 9.379 0.737\r\nC 1.139 9.408 1.973\r\nC 1.145 10.574 2.737\r\nC 1.693 11.737 2.232\r\nO 1.794 12.903 3.004\r\nC 2.275 11.709 0.977\r\nC 2.29 10.55 0.247\r\nH 3.5 7.966 -1.039\r\nH 0.804 8.049 -0.519\r\nH 0.734 8.641 2.309\r\nH 2.69 10.545 -0.592\r\nN 0.734 6.293 1.15\r\nC 0.718 5.365 2.242\r\nC -0.686 5.468 2.895\r\nO -1.628 5.852 2.205\r\nC 0.93 3.872 1.977\r\nC 1.938 3.204 2.649\r\nC 2.017 1.808 2.682\r\nC 1.043 1.086 1.989\r\nO 1.089 -0.286 2.062\r\nC 0.08 1.751 1.263\r\nC 0.018 3.128 1.238\r\nH -0.005 6.492 0.758\r\nH 1.384 5.656 2.9\r\nH 2.586 3.701 3.094\r\nH 0.476 -0.604 1.619\r\nH -0.543 1.26 0.779\r\nH -0.631 3.558 0.73\r\nN -0.841 5.066 4.156\r\nC 0.153 4.642 5.068\r\nO 0.644 10.625 4.037\r\nC -0.746 8.966 5.056\r\nC 1.622 8.643 5.053\r\nC 0.519 9.416 4.702\r\nC 0.211 6.945 5.959\r\nC -0.899 7.756 5.699\r\nC 1.487 7.428 5.657\r\nC 0.072 5.496 6.406\r\nCL 3.25 9.214 4.691\r\nO -0.998 2.532 5.187\r\nC 0.071 3.128 5.32\r\nO -1.15 5.269 7.029\r\nH -1.648 5.066 4.453\r\nH 1.024 4.823 4.657\r\nH -1.493 9.483 4.859\r\nH -1.747 7.477 5.961\r\nH 2.24 6.923 5.867\r\nH 0.808 5.255 7.006\r\nH -1.198 4.483 7.258\r\nN 1.23 2.52 5.592\r\nO 4.706 1.291 1.808\r\nC 4.329 0.915 3.056\r\nC 3.042 1.139 3.548\r\nC 5.301 0.282 3.852\r\nC 5.003 -0.095 5.14\r\nO 5.881 -0.668 5.984\r\nC 3.708 0.139 5.646\r\nC 2.747 0.764 4.868\r\nC 1.363 1.079 5.448\r\nC 1.094 0.328 6.804\r\nO 0.845 -0.905 6.648\r\nO 1.168 0.946 7.841\r\nH 1.904 2.986 5.854\r\nH 0.691 0.779 4.801\r\nH 4.075 1.65 1.428\r\nH 6.148 0.117 3.505\r\nH 6.605 -0.752 5.609\r\nH 3.497 -0.129 6.511\r\nH 1.007 0.445 8.47\r\nN -13.037 5.891 5.853\r\nC -13.354 6.417 7.214\r\nC -11.668 6.227 5.337\r\nC -10.68 5.657 6.376\r\nO -10.897 4.548 6.863\r\nC -11.446 5.565 4.011\r\nC -12.393 6.014 2.858\r\nC -12.226 7.481 2.576\r\nC -12.173 5.19 1.667\r\nH -13.719 6.252 5.204\r\nH -14.244 6.153 7.459\r\nH -13.294 7.375 7.209\r\nH -12.728 6.06 7.849\r\nH -11.56 7.197 5.259\r\nH -11.542 4.607 4.129\r\nH -10.531 5.734 3.736\r\nH -13.316 5.869 3.156\r\nH -12.378 7.981 3.381\r\nH -12.857 7.752 1.906\r\nH -11.334 7.646 2.261\r\nH -12.287 4.264 1.893\r\nH -11.281 5.332 1.34\r\nH -12.805 5.434 0.988\r\nH -13.135 4.887 5.868\r\nN -9.595 6.386 6.606\r\nC -8.669 5.974 7.643\r\nC -7.321 5.484 7.113\r\nO -6.505 5.032 7.901\r\nC -8.491 7.054 8.771\r\nO -9.827 7.384 9.115\r\nC -7.687 8.239 8.256\r\nC -6.305 8.231 8.391\r\nC -8.286 9.252 7.515\r\nC -5.54 9.185 7.786\r\nCL -3.792 9.156 7.959\r\nC -7.501 10.204 6.908\r\nC -6.125 10.166 6.999\r\nO -5.357 11.066 6.297\r\nH -9.442 7.096 6.145\r\nH -9.083 5.2 8.078\r\nH -8.037 6.656 9.543\r\nH -10.213 6.713 9.385\r\nH -5.896 7.568 8.899\r\nH -9.212 9.286 7.431\r\nH -7.906 10.889 6.426\r\nN -7.112 5.548 5.815\r\nC -5.998 4.818 5.152\r\nC -4.911 5.737 4.594\r\nO -3.748 5.59 4.929\r\nC -6.618 3.973 4.021\r\nC -7.785 3.135 4.507\r\nO -8.787 2.996 3.707\r\nN -7.794 2.711 5.722\r\nH -7.638 6.029 5.334\r\nH -5.59 4.213 5.805\r\nH -6.922 4.562 3.313\r\nH -5.939 3.388 3.651\r\nH -7.104 2.825 6.222\r\nH -8.49 2.314 6.034\r\nN -5.305 6.651 3.696\r\nC -4.357 7.502 2.979\r\nC -4.675 7.472 1.489\r\nO -5.801 7.694 1.08\r\nC -4.356 8.956 3.449\r\nC -3.777 9.919 2.663\r\nC -3.797 11.247 3.031\r\nC -4.341 11.623 4.272\r\nO -4.46 12.901 4.633\r\nC -4.877 10.637 5.059\r\nC -4.907 9.32 4.661\r\nH -6.145 6.741 3.537\r\nH -3.457 7.136 3.109\r\nH -3.363 9.671 1.868\r\nH -5.297 8.677 5.207\r\nN -3.61 7.273 0.699\r\nC -3.568 7.559 -0.722\r\nC -2.155 8.154 -0.982\r\nO -1.274 7.96 -0.146\r\nC -3.685 6.352 -1.651\r\nC -4.596 6.395 -2.683\r\nC -4.575 5.431 -3.71\r\nC -3.674 4.397 -3.602\r\nO -3.656 3.446 -4.61\r\nC -2.786 4.305 -2.548\r\nC -2.804 5.296 -1.57\r\nH -2.899 6.953 1.062\r\nH -4.254 8.22 -0.948\r\nH -5.235 7.071 -2.703\r\nH -3.085 2.881 -4.443\r\nH -2.189 3.594 -2.491\r\nH -2.213 5.245 -0.854\r\nN -1.902 8.752 -2.152\r\nC -2.859 9.265 -3.103\r\nO -3.27 12.255 2.245\r\nC -1.886 11.848 0.322\r\nC -4.262 11.822 0.098\r\nC -3.16 11.966 0.892\r\nC -2.897 11.345 -1.809\r\nC -1.763 11.54 -0.991\r\nC -4.142 11.521 -1.24\r\nC -2.749 10.819 -3.21\r\nCL -5.874 11.966 0.776\r\nO -1.604 8.141 -4.814\r\nC -2.725 8.504 -4.422\r\nO -1.529 11.143 -3.827\r\nH -1.073 8.84 -2.362\r\nH -3.75 9.065 -2.748\r\nH -1.128 11.98 0.844\r\nH -0.914 11.456 -1.362\r\nH -4.905 11.435 -1.764\r\nH -3.487 11.157 -3.76\r\nH -1.07 11.583 -3.309\r\nN -3.857 8.19 -5.027\r\nO -6.947 4.049 -3.745\r\nC -6.762 4.9 -4.778\r\nC -5.537 5.58 -4.858\r\nC -7.697 5.012 -5.788\r\nC -7.456 5.863 -6.892\r\nO -8.36 6.001 -7.86\r\nC -6.235 6.54 -6.918\r\nC -5.29 6.418 -5.928\r\nC -3.95 7.169 -6.078\r\nC -3.708 7.803 -7.496\r\nO -3.359 7.033 -8.352\r\nO -3.957 8.963 -7.662\r\nH -4.574 8.603 -4.794\r\nH -3.231 6.521 -5.92\r\nH -7.661 3.657 -3.838\r\nH -8.488 4.525 -5.743\r\nH -9.014 5.537 -7.691\r\nH -6.054 7.1 -7.638\r\nH -3.789 9.17 -8.438\r\n" } ], "options": [ { "label": "A", "value": "7.6972", "unit": "angstrom" }, { "label": "B", "value": "7.7547", "unit": "angstrom" }, { "label": "C", "value": "8.2617", "unit": "angstrom" }, { "label": "D", "value": "14.4138", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SREL-7029-SAME", "family": "stereo_relationship", "ability": "perception", "question": "S0.xyz and X.xyz each contain one structure of formula C4H8N2S1 (angstrom). X has been rigidly rotated and translated, and its atom order may differ from S0. Treat structures that interconvert only by rotation about single bonds as the same compound. Which describes X relative to S0?", "scope": "QM7-X 分子 7029 同一立体异构体的两个构象。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "15\nS0, angstrom\nC -3.31187900 0.12536200 0.38631700\nC -1.82775100 0.00960800 0.23706500\nC -1.07745700 1.02521200 -0.22717000\nN 0.32149300 1.05776300 -0.42224900\nC 1.28350100 0.11081200 -0.20909700\nS 1.04454700 -1.45404200 0.39827000\nN 2.56387000 0.51474500 -0.51296600\nH -3.61445000 -0.04585700 1.42105800\nH -3.82424300 -0.62598700 -0.21766300\nH -3.67241500 1.10696800 0.08424900\nH -1.36517200 -0.93239900 0.51704500\nH -1.54390200 1.97163800 -0.50721200\nH 0.66054400 1.94560400 -0.78783300\nH 2.74729000 1.38391300 -0.99840900\nH 3.30356800 -0.17272400 -0.45973400\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "15\nX (rigidly rotated and translated), angstrom\nC 0.03551649 -6.03676548 -2.05051782\nC 0.56541839 -4.73742172 -2.56974655\nC -0.03580128 -3.55209621 -2.34999731\nN 0.47832600 -2.34435689 -2.84560011\nC -0.08911136 -1.11631566 -2.65387009\nS -1.51911225 -0.87127951 -1.77696122\nN 0.56279721 -0.05511365 -3.22606008\nH -0.17509557 -6.73053054 -2.86680036\nH -0.88093798 -5.89068357 -1.48455472\nH 0.76391536 -6.52677881 -1.40142901\nH 1.48576076 -4.77226347 -3.15182937\nH -0.95526904 -3.44899783 -1.77687539\nH 1.33915747 -2.39851772 -3.38819819\nH 1.44683772 -0.16183580 -3.70705844\nH 0.19625995 0.87490256 -3.07487413\n" } ], "options": [ { "label": "A", "value": "the same compound as S0 (only conformation and/or orientation differ)" }, { "label": "B", "value": "an enantiomer of S0 (its non-superimposable mirror image)" }, { "label": "C", "value": "a diastereomer of S0 (a stereoisomer that is not its mirror image)" }, { "label": "D", "value": "a constitutional isomer of S0 (same formula, different bonding)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SREL-7052-SAME", "family": "stereo_relationship", "ability": "perception", "question": "S0.xyz and X.xyz each contain one structure of formula C3H8O3S1 (angstrom). X has been rigidly rotated and translated, and its atom order may differ from S0. Treat structures that interconvert only by rotation about single bonds as the same compound. Which describes X relative to S0?", "scope": "QM7-X 分子 7052（含一个立体中心）同一立体异构体的两个构象。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "15\nS0, angstrom\nC 1.73500300 0.10443600 -1.32214600\nC 1.22631800 -0.05297400 0.11317000\nS -0.66185600 -0.11250400 0.22394500\nO -1.04995600 -0.65227300 1.52429500\nO -1.11912500 1.21652600 -0.19684200\nC -1.17662300 -1.33325800 -1.07105900\nO 1.58561600 1.04698400 0.91753100\nH 2.81006300 0.27170000 -1.31473600\nH 1.26763100 0.95573100 -1.81391800\nH 1.53650000 -0.78627700 -1.91497800\nH 1.64479400 -0.95821500 0.58434600\nH -2.25312900 -1.47381500 -1.00323100\nH -0.69432800 -2.29458700 -0.91207200\nH -0.93806500 -0.97117600 -2.06736500\nH 1.17576500 1.85757500 0.57916700\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "15\nX (rigidly rotated and translated), angstrom\nC 2.29374099 -2.33640012 1.76424932\nC 1.99520481 -0.84186571 1.86529272\nS 0.23713320 -0.47733229 1.28700157\nO 0.21917510 -0.71344166 -0.16050422\nO -0.72807760 -1.15142017 2.16088926\nC 0.12031186 1.34136799 1.56991451\nO 2.85111690 -0.06879446 1.04649046\nH 3.31981472 -2.53493598 2.06830073\nH 2.16820326 -2.68966643 0.74212560\nH 1.62791828 -2.90785495 2.40697869\nH 2.11558132 -0.48297035 2.90177578\nH -0.81211661 1.70302561 1.14212919\nH 0.94947164 1.85441793 1.08936256\nH 0.12732206 1.56541018 2.63370466\nH 2.85758824 -0.42652935 0.14599362\n" } ], "options": [ { "label": "A", "value": "the same compound as S0 (only conformation and/or orientation differ)" }, { "label": "B", "value": "an enantiomer of S0 (its non-superimposable mirror image)" }, { "label": "C", "value": "a diastereomer of S0 (a stereoisomer that is not its mirror image)" }, { "label": "D", "value": "a constitutional isomer of S0 (same formula, different bonding)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SREL-7208-ENAN", "family": "stereo_relationship", "ability": "perception", "question": "S0.xyz and X.xyz each contain one structure of formula C4H6N2S1 (angstrom). X has been rigidly rotated and translated, and its atom order may differ from S0. Treat structures that interconvert only by rotation about single bonds as the same compound. Which describes X relative to S0?", "scope": "QM7-X 分子 7208 的两个立体异构体（两个立体中心均反转）。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nS0, angstrom\nS -2.06724500 -0.00000200 1.07665600\nC -0.64459000 -0.00000600 0.16409700\nN 0.01816500 -1.11407000 -0.27179200\nC 1.25525300 -0.75284800 -0.91904700\nC 1.25526300 0.75287000 -0.91903100\nN 0.01815800 1.11406700 -0.27179900\nC 2.25888900 -0.00000700 -0.06792800\nH -0.25323700 -2.05843800 -0.02563600\nH 1.58506400 -1.37463900 -1.75492900\nH 1.58506100 1.37463900 -1.75494100\nH -0.25323900 2.05843000 -0.02564900\nH 2.12361900 0.00000500 1.00830500\nH 3.28550600 0.00000500 -0.41705000\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nX (rigidly rotated and translated), angstrom\nS 0.58495856 -0.67670506 4.02437838\nC 1.85913143 -1.15091597 3.02032453\nN 3.02567626 -1.72934723 3.43869774\nC 3.83924519 -2.11319702 2.31149988\nC 3.07596817 -1.62112084 1.11048454\nN 1.89617742 -1.00115163 1.66142061\nC 3.22163274 -3.11081093 1.35141571\nH 3.20652165 -1.99161262 4.40022917\nH 4.92364341 -2.04700479 2.42900579\nH 3.52999343 -1.14850103 0.23607162\nH 1.11962469 -0.64616248 1.11645048\nH 3.90610057 -3.64150377 0.69897765\nH 2.34946641 -3.66699615 1.67780967\n" } ], "options": [ { "label": "A", "value": "the same compound as S0 (only conformation and/or orientation differ)" }, { "label": "B", "value": "an enantiomer of S0 (its non-superimposable mirror image)" }, { "label": "C", "value": "a diastereomer of S0 (a stereoisomer that is not its mirror image)" }, { "label": "D", "value": "a constitutional isomer of S0 (same formula, different bonding)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SREL-7111-ENAN", "family": "stereo_relationship", "ability": "perception", "question": "S0.xyz and X.xyz each contain one structure of formula C3H6O3S1 (angstrom). X has been rigidly rotated and translated, and its atom order may differ from S0. Treat structures that interconvert only by rotation about single bonds as the same compound. Which describes X relative to S0?", "scope": "QM7-X 分子 7111 的两个立体异构体中互为镜像的一对构象。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nS0, angstrom\nC 0.80398600 1.25573000 -1.56497500\nS 0.67688600 0.12005400 -0.10663600\nO 1.56063900 -1.01298200 -0.34705400\nO 0.79537400 0.92429400 1.10606800\nC -1.08598700 -0.43970700 -0.24709100\nO -1.46341900 -1.29094300 0.82692100\nC -2.07679300 -0.02002900 0.77224500\nH 1.81884900 1.64262600 -1.62111200\nH 0.12012200 2.09534600 -1.46893600\nH 0.58928500 0.72493200 -2.48911200\nH -1.42224000 -0.78010200 -1.23963000\nH -1.77998100 0.68047800 1.56143000\nH -3.14419200 -0.02305600 0.51498400\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nX (rigidly rotated and translated), angstrom\nC -1.75798587 -1.16437493 1.22512614\nS -1.21845332 0.49018122 1.82441291\nO -2.38387000 1.20411402 2.34686727\nO -0.02453077 0.31513542 2.64947989\nC -0.71583260 1.31244373 0.24334699\nO 0.06340142 0.47860396 -0.61001908\nC 0.71513349 1.59015219 -0.02247802\nH -2.02722608 -1.77716517 2.08284617\nH -0.95210409 -1.65155614 0.68236380\nH -2.62398789 -1.07302463 0.57429370\nH -1.49603048 1.89333422 -0.27133482\nH 0.98390627 2.39535658 -0.71730280\nH 1.46397393 1.34624606 0.73899008\n" } ], "options": [ { "label": "A", "value": "the same compound as S0 (only conformation and/or orientation differ)" }, { "label": "B", "value": "an enantiomer of S0 (its non-superimposable mirror image)" }, { "label": "C", "value": "a diastereomer of S0 (a stereoisomer that is not its mirror image)" }, { "label": "D", "value": "a constitutional isomer of S0 (same formula, different bonding)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SREL-7110-DIAS", "family": "stereo_relationship", "ability": "perception", "question": "S0.xyz and X.xyz each contain one structure of formula C3H7N1O2S1 (angstrom). X has been rigidly rotated and translated, and its atom order may differ from S0. Treat structures that interconvert only by rotation about single bonds as the same compound. Which describes X relative to S0?", "scope": "QM7-X 分子 7110（氮杂环丙烷）两个立体异构体的最低能构象。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nS0, angstrom\nC -1.48785200 0.36135800 1.44991400\nS -0.01832900 -0.36532000 0.60173900\nO 1.16940700 0.36775900 1.04041200\nO -0.09136700 -1.81861100 0.73737600\nC -0.32994800 0.09795900 -1.14813500\nN 0.12718800 1.41911700 -1.57994800\nC 0.84926000 0.25019100 -2.05567800\nH -1.41365100 0.15961700 2.51618400\nH -2.40697000 -0.08371300 1.07711300\nH -1.52677800 1.43750200 1.30172500\nH -1.28873600 -0.22414600 -1.56713700\nH 0.65392500 1.88739400 -0.83485800\nH 1.84421100 0.06976900 -1.64633700\nH 0.72786300 0.01465900 -3.11378400\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nX (rigidly rotated and translated), angstrom\nC 0.14586222 -3.51175185 0.50078506\nS -1.11819904 -3.09469633 1.77576325\nO -2.13514872 -2.24567747 1.15473507\nO -1.50126539 -4.32913528 2.45649920\nC -0.15519986 -2.04346483 2.94607271\nN 1.16682314 -2.56026728 3.31067110\nC 0.12603946 -2.53905785 4.32695530\nH -0.30876551 -4.16321656 -0.24231489\nH 0.98722554 -4.02923626 0.95355390\nH 0.50273402 -2.61320792 0.00415163\nH -0.24302482 -0.96439487 2.78183236\nH 1.83480065 -1.79657701 3.44239778\nH 0.21164299 -1.80039419 5.12644050\nH -0.25831898 -3.51416643 4.62602704\n" } ], "options": [ { "label": "A", "value": "the same compound as S0 (only conformation and/or orientation differ)" }, { "label": "B", "value": "an enantiomer of S0 (its non-superimposable mirror image)" }, { "label": "C", "value": "a diastereomer of S0 (a stereoisomer that is not its mirror image)" }, { "label": "D", "value": "a constitutional isomer of S0 (same formula, different bonding)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SREL-7043-DIAS", "family": "stereo_relationship", "ability": "perception", "question": "S0.xyz and X.xyz each contain one structure of formula C3H6O3S1 (angstrom). X has been rigidly rotated and translated, and its atom order may differ from S0. Treat structures that interconvert only by rotation about single bonds as the same compound. Which describes X relative to S0?", "scope": "QM7-X 分子 7043 两个立体异构体（双键顺反）的最低能构象。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nS0, angstrom\nC -3.13865600 -0.82920000 0.19364500\nC -1.65077000 -0.78194600 0.25884300\nC -0.90432500 0.22123800 -0.22586500\nS 0.89865300 0.17246300 -0.16300700\nO 1.30716000 -1.01343600 0.57670600\nO 1.42838800 0.46879600 -1.47029400\nO 1.20540800 1.46950200 0.76619500\nH -3.46526200 -1.71029800 -0.36021900\nH -3.55084600 0.05464500 -0.28638600\nH -3.56183900 -0.91167700 1.19559200\nH -1.15263400 -1.62905000 0.73297300\nH -1.36687000 1.07274700 -0.72247700\nH 1.35387500 1.30477100 1.70802800\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nX (rigidly rotated and translated), angstrom\nC -0.95747808 -1.87525679 4.09092959\nC -0.74561582 -1.65552607 2.63320388\nC -1.53378502 -2.07234182 1.62921770\nS -3.04519088 -3.05193784 1.81536754\nO -3.57193404 -3.29800639 0.48235108\nO -2.83955297 -4.12850239 2.75374269\nO -4.03033852 -1.98462375 2.54845315\nH -0.11228027 -2.42217167 4.51129409\nH -1.86727195 -2.42732155 4.30449070\nH -0.99936002 -0.91676730 4.61052611\nH 0.15011399 -1.08892704 2.36898142\nH -1.25622022 -1.84235520 0.60224945\nH -4.61251113 -1.46952372 1.97186441\n" } ], "options": [ { "label": "A", "value": "the same compound as S0 (only conformation and/or orientation differ)" }, { "label": "B", "value": "an enantiomer of S0 (its non-superimposable mirror image)" }, { "label": "C", "value": "a diastereomer of S0 (a stereoisomer that is not its mirror image)" }, { "label": "D", "value": "a constitutional isomer of S0 (same formula, different bonding)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SREL-7082-CONS", "family": "stereo_relationship", "ability": "perception", "question": "S0.xyz and X.xyz each contain one structure of formula C4H6N2S1 (angstrom). X has been rigidly rotated and translated, and its atom order may differ from S0. Treat structures that interconvert only by rotation about single bonds as the same compound. Which describes X relative to S0?", "scope": "QM7-X 分子 7082 与同分子式的 7089。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nS0, angstrom\nC -1.86542100 1.91090200 -0.43964300\nN -0.43168900 1.78815900 -0.32585900\nC 0.11730100 0.64580300 -0.10034900\nC 1.54635300 0.39184900 0.02200300\nC 1.90052800 -0.90041100 0.24933900\nN 0.90707100 -1.82708700 0.50347800\nS -0.80798300 -0.94289900 0.09308500\nH -2.13066100 2.46591500 -1.34796600\nH -2.26879600 2.47469400 0.41169200\nH -2.37270900 0.92967600 -0.46950600\nH 2.26656000 1.19437600 -0.08689600\nH 2.93095500 -1.25387700 0.32067200\nH 0.98213900 -2.74077300 0.05122000\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nX (rigidly rotated and translated), angstrom\nC -0.08530786 -1.65099983 -3.12429932\nN 0.40699737 -0.55546874 -2.29440744\nC 1.45536095 0.10077023 -2.69795300\nS 2.17162702 1.46406304 -1.79311479\nC 3.42733920 1.66994253 -3.03616923\nC 3.27547128 0.76058396 -4.02981716\nN 2.20081380 -0.10565901 -3.85743146\nH -1.00315361 -2.05954659 -2.69360604\nH 0.64397905 -2.47341859 -3.19715044\nH -0.31252553 -1.32755882 -4.15312907\nH 4.19116195 2.43055280 -2.96993298\nH 3.89893046 0.65724190 -4.91258514\nH 1.96724149 -0.83558898 -4.52085927\n" } ], "options": [ { "label": "A", "value": "the same compound as S0 (only conformation and/or orientation differ)" }, { "label": "B", "value": "an enantiomer of S0 (its non-superimposable mirror image)" }, { "label": "C", "value": "a diastereomer of S0 (a stereoisomer that is not its mirror image)" }, { "label": "D", "value": "a constitutional isomer of S0 (same formula, different bonding)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SREL-7033-CONS", "family": "stereo_relationship", "ability": "perception", "question": "S0.xyz and X.xyz each contain one structure of formula C4H8O2S1 (angstrom). X has been rigidly rotated and translated, and its atom order may differ from S0. Treat structures that interconvert only by rotation about single bonds as the same compound. Which describes X relative to S0?", "scope": "QM7-X 分子 7033 与同分子式的 7034。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "15\nS0, angstrom\nC -3.20608800 0.54471500 -0.33990000\nC -1.72328600 0.66140100 -0.24744400\nC -0.90612900 -0.34240400 0.10242900\nS 0.88367200 -0.08463500 0.24394700\nO 1.17484200 1.31185900 -0.07016800\nO 1.35182200 -0.68166700 1.49148400\nC 1.51283500 -1.12673000 -1.14564700\nH -3.54723000 0.80429400 -1.34294600\nH -3.68470200 1.24330900 0.34768200\nH -3.54904800 -0.46001500 -0.10604200\nH -1.28983600 1.63604100 -0.47666800\nH -1.29815800 -1.32478200 0.36042500\nH 1.13013200 -0.77258000 -2.09905700\nH 1.22390500 -2.16560300 -1.00990800\nH 2.59888300 -1.06994000 -1.16379700\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "15\nX (rigidly rotated and translated), angstrom\nC -0.09301724 -2.11769474 -2.29626532\nC -1.43061076 -1.88341325 -1.65878956\nC -1.60631186 -1.40747909 -0.42124823\nS -2.90692580 -2.34235015 -2.64692967\nO -2.61267196 -3.57419227 -3.37636707\nO -4.08999095 -2.24116205 -1.79636758\nC -2.97074455 -0.96267726 -3.87636568\nH 0.71381222 -1.87852206 -1.60760326\nH 0.02735701 -1.50681134 -3.19262777\nH 0.00506878 -3.15908022 -2.60192757\nH -0.75875524 -1.14920264 0.20497035\nH -2.60179305 -1.28298315 -0.00893939\nH -2.05945700 -0.92930109 -4.46768914\nH -3.10808462 -0.00658155 -3.37845205\nH -3.81133672 -1.13007762 -4.54601476\n" } ], "options": [ { "label": "A", "value": "the same compound as S0 (only conformation and/or orientation differ)" }, { "label": "B", "value": "an enantiomer of S0 (its non-superimposable mirror image)" }, { "label": "C", "value": "a diastereomer of S0 (a stereoisomer that is not its mirror image)" }, { "label": "D", "value": "a constitutional isomer of S0 (same formula, different bonding)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SPROP-7082", "family": "stereo_property_inference", "ability": "inference", "question": "S0 and X are two stereoisomers of the same neutral C4H6N2S1 molecule; atom order is shared and X has been rigidly rotated and translated. Each structure is the lowest-energy QM7-X conformer of its configuration. Compare X with S0 by PBE0+MBD total energy and dipole-moment magnitude at the supplied geometries; each difference is at least 0.0434 eV (1 kcal/mol) in energy and 0.10 e·Å in dipole. Which statement is correct?", "scope": "QM7-X 分子 7082 两个非对映体各自的数据集最低能构象；性质为 PBE0+MBD 计算值。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nS0, angstrom\nC -1.86542100 1.91090200 -0.43964300\nN -0.43168900 1.78815900 -0.32585900\nC 0.11730100 0.64580300 -0.10034900\nC 1.54635300 0.39184900 0.02200300\nC 1.90052800 -0.90041100 0.24933900\nN 0.90707100 -1.82708700 0.50347800\nS -0.80798300 -0.94289900 0.09308500\nH -2.13066100 2.46591500 -1.34796600\nH -2.26879600 2.47469400 0.41169200\nH -2.37270900 0.92967600 -0.46950600\nH 2.26656000 1.19437600 -0.08689600\nH 2.93095500 -1.25387700 0.32067200\nH 0.98213900 -2.74077300 0.05122000\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nX (rigidly rotated and translated), angstrom\nC -1.47530352 -3.66346094 -0.04792565\nN -1.79464148 -2.25045679 -0.21839221\nC -0.92141451 -1.47194824 -0.77017831\nC 0.41150972 -1.75619061 -1.31392762\nC 1.06899928 -0.68406365 -1.82885304\nN 0.51883930 0.57369778 -1.66402926\nS -1.29982242 0.28491498 -0.97232913\nH -2.29963770 -4.17440220 0.45884701\nH -0.56737855 -3.80907784 0.55361749\nH -1.31423019 -4.16279302 -1.01352724\nH 0.82289181 -2.75888156 -1.31761838\nH 2.05016950 -0.73070785 -2.30577054\nH 0.53319986 1.20969220 -2.46426156\n" } ], "options": [ { "label": "A", "value": "X is higher in energy than S0 and has a smaller dipole moment" }, { "label": "B", "value": "X is lower in energy than S0 and has a larger dipole moment" }, { "label": "C", "value": "X is higher in energy than S0 and has a larger dipole moment" }, { "label": "D", "value": "X is lower in energy than S0 and has a smaller dipole moment" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SPROP-7089", "family": "stereo_property_inference", "ability": "inference", "question": "S0 and X are two stereoisomers of the same neutral C4H6N2S1 molecule; atom order is shared and X has been rigidly rotated and translated. Each structure is the lowest-energy QM7-X conformer of its configuration. Compare X with S0 by PBE0+MBD total energy and dipole-moment magnitude at the supplied geometries; each difference is at least 0.0434 eV (1 kcal/mol) in energy and 0.10 e·Å in dipole. Which statement is correct?", "scope": "QM7-X 分子 7089 两个非对映体各自的数据集最低能构象；性质为 PBE0+MBD 计算值。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nS0, angstrom\nC -2.42610400 -0.71908400 1.17056500\nN -0.97198400 -0.80963200 1.26335200\nC -0.25801100 -0.22412800 0.34684100\nS 1.52790500 -0.24558100 0.32733800\nC 1.55440400 0.73195100 -1.15863400\nC 0.29494500 1.02339500 -1.56625700\nN -0.70730800 0.50555000 -0.75243400\nH -2.88413100 -1.19783900 2.03996300\nH -2.81418800 -1.22115100 0.27008800\nH -2.77942000 0.32436700 1.13724200\nH 2.47326300 1.03182700 -1.64041500\nH 0.01627300 1.60372100 -2.44045600\nH -1.69464300 0.64412900 -0.93534300\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "13\nX (rigidly rotated and translated), angstrom\nC -0.94653459 1.39620317 -0.21050195\nN -1.00257047 0.15840775 -0.97636245\nC -1.17957713 -0.95033858 -0.32305296\nS -1.37226212 -1.18182568 1.46341028\nC -1.53473315 -2.93877434 1.23448804\nC -1.44538535 -3.27008566 -0.07774284\nN -1.25158900 -2.19281326 -0.93245173\nH -0.79320745 2.24830414 -0.87806402\nH -0.12395296 1.38374536 0.52088462\nH -1.87704481 1.56722475 0.35219206\nH -1.68426065 -3.61759682 2.06116044\nH -1.51041049 -4.26881977 -0.49831512\nH -1.16783692 -2.29072447 -1.93809997\n" } ], "options": [ { "label": "A", "value": "X is higher in energy than S0 and has a smaller dipole moment" }, { "label": "B", "value": "X is lower in energy than S0 and has a larger dipole moment" }, { "label": "C", "value": "X is higher in energy than S0 and has a larger dipole moment" }, { "label": "D", "value": "X is lower in energy than S0 and has a smaller dipole moment" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SPROP-7110", "family": "stereo_property_inference", "ability": "inference", "question": "S0 and X are two stereoisomers of the same neutral C3H7N1O2S1 molecule; atom order is shared and X has been rigidly rotated and translated. Each structure is the lowest-energy QM7-X conformer of its configuration. Compare X with S0 by PBE0+MBD total energy and dipole-moment magnitude at the supplied geometries; each difference is at least 0.0434 eV (1 kcal/mol) in energy and 0.10 e·Å in dipole. Which statement is correct?", "scope": "QM7-X 分子 7110 两个非对映体各自的数据集最低能构象；性质为 PBE0+MBD 计算值。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nS0, angstrom\nC -1.48785200 0.36135800 1.44991400\nS -0.01832900 -0.36532000 0.60173900\nO 1.16940700 0.36775900 1.04041200\nO -0.09136700 -1.81861100 0.73737600\nC -0.32994800 0.09795900 -1.14813500\nN 0.12718800 1.41911700 -1.57994800\nC 0.84926000 0.25019100 -2.05567800\nH -1.41365100 0.15961700 2.51618400\nH -2.40697000 -0.08371300 1.07711300\nH -1.52677800 1.43750200 1.30172500\nH -1.28873600 -0.22414600 -1.56713700\nH 0.65392500 1.88739400 -0.83485800\nH 1.84421100 0.06976900 -1.64633700\nH 0.72786300 0.01465900 -3.11378400\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nX (rigidly rotated and translated), angstrom\nC -2.89753964 0.42990938 0.64623682\nS -2.33575899 2.03244172 1.36292934\nO -2.92542886 3.11847692 0.57965886\nO -2.52882420 1.97553421 2.80981156\nC -0.52716311 2.00493888 1.00195307\nN 0.15371913 0.74321771 1.30563159\nC 0.45105972 1.90682870 2.12667491\nH -3.96486209 0.32147496 0.82611158\nH -2.37644619 -0.40046228 1.11488008\nH -2.72099119 0.40475154 -0.42594841\nH -0.22748878 2.52811975 0.08786491\nH 0.90120848 0.55923333 0.63170421\nH 1.42501070 2.38344062 1.99865491\nH 0.07672865 1.86792629 3.14959959\n" } ], "options": [ { "label": "A", "value": "X is higher in energy than S0 and has a larger dipole moment" }, { "label": "B", "value": "X is higher in energy than S0 and has a smaller dipole moment" }, { "label": "C", "value": "X is lower in energy than S0 and has a smaller dipole moment" }, { "label": "D", "value": "X is lower in energy than S0 and has a larger dipole moment" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SPROP-7114", "family": "stereo_property_inference", "ability": "inference", "question": "S0 and X are two stereoisomers of the same neutral C3H7N1O2S1 molecule; atom order is shared and X has been rigidly rotated and translated. Each structure is the lowest-energy QM7-X conformer of its configuration. Compare X with S0 by PBE0+MBD total energy and dipole-moment magnitude at the supplied geometries; each difference is at least 0.0434 eV (1 kcal/mol) in energy and 0.10 e·Å in dipole. Which statement is correct?", "scope": "QM7-X 分子 7114 两个非对映体各自的数据集最低能构象；性质为 PBE0+MBD 计算值。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nS0, angstrom\nN -3.07122100 -0.37211700 0.68323900\nC -1.70182600 -0.33053500 0.70965200\nC -0.93098900 0.21594200 -0.26932700\nS 0.85408000 0.22817000 -0.09890000\nO 1.37437100 1.54827000 -0.44759500\nO 1.19276400 -0.38697900 1.18587300\nC 1.38842700 -0.93469000 -1.43395000\nH -3.57351800 -0.62281700 1.52325300\nH -3.56644800 0.17734500 -0.00752700\nH -1.23699000 -0.80852800 1.57209800\nH -1.38005900 0.71640200 -1.12202900\nH 1.04050200 -0.59021700 -2.40399900\nH 1.00416500 -1.93498000 -1.25429200\nH 2.47486100 -0.97774500 -1.45225300\n" }, { "name": "X.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nX (rigidly rotated and translated), angstrom\nN 2.39448534 -0.54870396 1.67465922\nC 2.02169934 -0.79056296 0.38553519\nC 0.98934854 -1.58239799 -0.03179208\nS -0.02547286 -2.59451194 1.04625898\nO -0.25342990 -3.89434349 0.42275640\nO 0.50562549 -2.52138890 2.41708640\nC -1.63910110 -1.69355960 1.04245955\nH 3.26609311 -0.07024920 1.85452636\nH 1.98302658 -1.11021270 2.41757967\nH 2.60676896 -0.25430989 -0.36557151\nH 0.81794766 -1.68493391 -1.09752007\nH -2.04110183 -1.63560815 0.03471202\nH -1.52347307 -0.68747471 1.43605385\nH -2.34763924 -2.23204401 1.66738941\n" } ], "options": [ { "label": "A", "value": "X is higher in energy than S0 and has a larger dipole moment" }, { "label": "B", "value": "X is lower in energy than S0 and has a smaller dipole moment" }, { "label": "C", "value": "X is higher in energy than S0 and has a smaller dipole moment" }, { "label": "D", "value": "X is lower in energy than S0 and has a larger dipole moment" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SDES-7029", "family": "stereo_design_selection", "ability": "design", "question": "S0 is one conformer of a C4H8N2S1 molecule. You may change it only by changing the configuration of its stereo elements (the handedness of stereocentres or the cis/trans arrangement at double bonds): same atoms, same bonds; a change of conformation alone does not count. Goal: a structure whose PBE0+MBD energy (single point at the supplied geometry) is at least 0.0434 eV (1 kcal/mol) lower than that of S0. Candidates A–D have been rigidly rotated and their atom order may differ from S0. Which candidate satisfies both the allowed modification and the goal?", "scope": "QM7-X 分子 7029 的立体异构体与构象；构造异构体取同分子式的 7030；能量为 PBE0+MBD 计算值。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "15\nS0 starting structure, angstrom\nC -3.51037900 -0.63214400 -0.03014300\nC -2.01460300 -0.58128400 -0.00715500\nC -1.31195500 0.36272100 -0.66587700\nN 0.08722900 0.50456300 -0.71284000\nC 1.04294500 0.13261400 0.19148000\nS 2.68144400 0.34636400 -0.19948500\nN 0.67346400 -0.39191100 1.39722800\nH -3.92362700 -0.52301300 0.97473400\nH -3.86068500 -1.59204900 -0.41211600\nH -3.92525000 0.15583600 -0.65412800\nH -1.51018600 -1.36582900 0.55020200\nH -1.83644700 1.09616900 -1.28223700\nH 0.45027100 0.98903000 -1.53021700\nH -0.26863000 -0.25805200 1.74628400\nH 1.41054500 -0.52393600 2.07868700\n" }, { "name": "candidate_A.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate A (rigidly rotated), angstrom\nC -1.21736087 4.58395260 4.85118354\nC -0.92711588 3.31971780 4.08458276\nC -0.00350192 2.42943098 4.50975218\nN -1.67424627 3.20780908 2.89636977\nC -2.01769773 2.10652931 2.15532063\nS -2.83411463 2.32832731 0.68372888\nN -1.72441595 0.85582514 2.60995228\nH -0.60185415 4.64848056 5.74278289\nH -2.26468078 4.62819060 5.15103801\nH -1.02202165 5.46174205 4.23454883\nH 0.52526489 2.61855091 5.43233482\nH 0.29087178 1.56635368 3.93152283\nH -2.05781824 4.08033490 2.54006700\nH -1.48217893 0.70000500 3.58142980\nH -2.10411431 0.07753146 2.08555687\n" }, { "name": "candidate_B.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate B (rigidly rotated), angstrom\nC -2.77707995 2.80367489 -0.35414860\nC -2.57504568 1.57845385 -1.18989772\nC -3.20476174 1.39363236 -2.36806283\nN -3.09004182 0.28748850 -3.23022618\nC -2.78127959 -1.01619676 -2.95708808\nS -2.61419465 -2.11462777 -4.24112609\nN -2.62364076 -1.42285977 -1.66277509\nH -3.18664605 2.54897210 0.62556736\nH -1.82911576 3.31335012 -0.17629942\nH -3.45686644 3.50403479 -0.83349611\nH -1.86767811 0.84461984 -0.81344989\nH -3.85289391 2.17842858 -2.76424090\nH -3.30101223 0.47171880 -4.20806237\nH -2.99446943 -0.86467164 -0.90237287\nH -2.52999854 -2.41924648 -1.50931488\n" }, { "name": "candidate_C.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate C (rigidly rotated), angstrom\nC 1.47956869 1.02145103 0.42234228\nC 1.62787866 -0.46614362 0.50395156\nC 0.81762149 -1.32160563 1.16319699\nN -0.31519438 -0.94069965 1.89202123\nC -1.17840896 -1.74671168 2.57703389\nS -2.49236813 -1.05307456 3.40120889\nN -0.97792917 -3.09558506 2.59895956\nH 2.35688340 1.52014428 0.83833853\nH 0.60441195 1.38505116 0.95518676\nH 1.39748179 1.34402269 -0.61696363\nH 2.47693827 -0.89270539 -0.02254018\nH 1.03236952 -2.38920960 1.14887757\nH -0.53018047 0.05301147 1.92398372\nH -0.22971896 -3.54836412 2.09130154\nH -1.64662017 -3.66717454 3.09704632\n" }, { "name": "candidate_D.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate D (rigidly rotated), angstrom\nC 0.33592010 0.56588325 -1.82856971\nC -0.47983699 0.15691223 -0.64400887\nC -0.48857154 0.83576202 0.52166133\nN -1.26037934 0.43592623 1.62106835\nC -1.35316415 1.03703510 2.84359366\nS -2.36388003 0.36421172 4.03146491\nN -0.63491316 2.16766738 3.09926240\nH -0.29940976 0.75671548 -2.69562345\nH 1.03223831 -0.22391809 -2.11693254\nH 0.90987919 1.46673729 -1.62350298\nH -1.09244609 -0.73697973 -0.74365340\nH 0.11295457 1.73377635 0.65444923\nH -1.82393688 -0.40299070 1.50270208\nH -0.02823797 2.59898138 2.41493956\nH -0.72564662 2.59334658 4.01169350\n" } ], "options": [ { "label": "A", "value": "candidate_A.xyz" }, { "label": "B", "value": "candidate_B.xyz" }, { "label": "C", "value": "candidate_C.xyz" }, { "label": "D", "value": "candidate_D.xyz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SDES-7033", "family": "stereo_design_selection", "ability": "design", "question": "S0 is one conformer of a C4H8O2S1 molecule. You may change it only by changing the configuration of its stereo elements (the handedness of stereocentres or the cis/trans arrangement at double bonds): same atoms, same bonds; a change of conformation alone does not count. Goal: a structure whose PBE0+MBD energy (single point at the supplied geometry) is at least 0.0434 eV (1 kcal/mol) lower than that of S0. Candidates A–D have been rigidly rotated and their atom order may differ from S0. Which candidate satisfies both the allowed modification and the goal?", "scope": "QM7-X 分子 7033 的立体异构体与构象；构造异构体取同分子式的 7034；能量为 PBE0+MBD 计算值。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "15\nS0 starting structure, angstrom\nC -1.08922200 2.08036200 -0.98917600\nC 0.38108100 1.84437000 -0.86097900\nC 0.97634900 0.77963800 -0.29954200\nS 0.12028700 -0.61499200 0.49176000\nO 1.05422300 -1.23020000 1.42924100\nO -1.21153800 -0.20766900 0.93464500\nC -0.08932100 -1.76954900 -0.93707000\nH -1.28515700 3.04814100 -1.44267600\nH -1.58084100 2.04706600 -0.01831900\nH -1.55963600 1.31738100 -1.61031500\nH 1.03196500 2.62100500 -1.26697900\nH 2.06293700 0.73261000 -0.26065800\nH 0.87609800 -2.04982000 -1.34989700\nH -0.69136700 -1.31310100 -1.71824000\nH -0.59337800 -2.66937300 -0.59156300\n" }, { "name": "candidate_A.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate A (rigidly rotated), angstrom\nC 1.31811837 -2.31180788 3.04128909\nC 0.72036660 -1.31113350 3.96951534\nC -0.22547705 -0.39573200 3.70475802\nS -1.08431846 -0.13215666 2.12308566\nO -1.06717981 -1.34681671 1.31030075\nO -2.34650002 0.53552271 2.42317498\nC 0.02829559 1.10147789 1.31131615\nH 1.19649473 -3.31435559 3.45280812\nH 2.39245932 -2.14021892 2.95157546\nH 0.87398030 -2.28779130 2.05146789\nH 1.11009124 -1.33851593 4.99022129\nH -0.56013957 0.26137538 4.50565509\nH 1.01666360 0.68158363 1.14548772\nH 0.11986415 1.99723621 1.91962845\nH -0.39751843 1.37812686 0.34941943\n" }, { "name": "candidate_B.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate B (rigidly rotated), angstrom\nC 0.18771466 -2.81645005 -4.69730531\nC -0.87138206 -2.44526542 -3.70183772\nC -2.02484330 -1.84378620 -4.01271176\nS -0.50801643 -2.80239139 -1.93917596\nO 0.90540393 -2.52518523 -1.69118627\nO -1.54622885 -2.19097804 -1.11356907\nC -0.74015493 -4.63586218 -1.87934602\nH -0.09357798 -2.50366506 -5.70003796\nH 0.35629093 -3.89469126 -4.70789062\nH 1.13552044 -2.34587246 -4.43700754\nH -2.26583634 -1.59173876 -5.04013723\nH -2.74044361 -1.57987555 -3.24151272\nH -0.05683065 -5.13455349 -2.56169293\nH -1.76099767 -4.90536319 -2.13653971\nH -0.53316139 -4.98142595 -0.86900583\n" }, { "name": "candidate_C.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate C (rigidly rotated), angstrom\nC 0.66975374 -0.18100526 -3.40720248\nC 1.23122845 0.59505418 -2.25985968\nC 1.37357700 0.16663899 -0.99518303\nS 0.95921492 -1.49627831 -0.38937451\nO 1.74867929 -1.73573588 0.81436718\nO 0.97942378 -2.45715735 -1.49033774\nC -0.80149693 -1.26614121 0.12581792\nH 0.72027771 0.39867937 -4.32484185\nH 1.21171704 -1.11340489 -3.55642684\nH -0.37422346 -0.44412094 -3.23363767\nH 1.55740283 1.61343364 -2.47931685\nH 1.80829221 0.83093308 -0.25078184\nH -0.87982502 -0.50654633 0.89905278\nH -1.41776414 -0.97654314 -0.72116402\nH -1.17767979 -2.20609687 0.52343783\n" }, { "name": "candidate_D.xyz", "format": "xyz", "unit": "angstrom", "text": "15\ncandidate D (rigidly rotated), angstrom\nC 2.46635032 2.58392259 -1.01071590\nC 2.08979830 2.27626847 0.39797960\nC 1.86573271 3.20322602 1.34048979\nS 1.46968631 2.72637557 3.04507793\nO 1.46418708 1.26796527 3.12664293\nO 2.28243475 3.52146224 3.96117692\nC -0.27555565 3.31410271 3.19166194\nH 1.74198175 2.15149303 -1.70220361\nH 3.43450906 2.14163981 -1.24931293\nH 2.52166137 3.65454676 -1.19098815\nH 2.00060065 1.22241948 0.66591947\nH 1.96514374 4.26513259 1.12188718\nH -0.91585355 2.80832296 2.47397128\nH -0.33606600 4.38689437 3.02850777\nH -0.63671580 3.09642156 4.19427505\n" } ], "options": [ { "label": "A", "value": "candidate_A.xyz" }, { "label": "B", "value": "candidate_B.xyz" }, { "label": "C", "value": "candidate_C.xyz" }, { "label": "D", "value": "candidate_D.xyz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SDES-7110", "family": "stereo_design_selection", "ability": "design", "question": "S0 is one conformer of a C3H7N1O2S1 molecule. You may change it only by changing the configuration of its stereo elements (the handedness of stereocentres or the cis/trans arrangement at double bonds): same atoms, same bonds; a change of conformation alone does not count. Goal: a structure whose PBE0+MBD energy (single point at the supplied geometry) is at least 0.0434 eV (1 kcal/mol) lower than that of S0. Candidates A–D have been rigidly rotated and their atom order may differ from S0. Which candidate satisfies both the allowed modification and the goal?", "scope": "QM7-X 分子 7110 的立体异构体与构象；构造异构体取同分子式的 7038；能量为 PBE0+MBD 计算值。", "inputs": [ { "name": "S0.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nS0 starting structure, angstrom\nC -2.10633800 0.32473300 -0.16658100\nS -0.28303300 0.64182500 -0.13573000\nO 0.19909200 0.64351600 -1.51196500\nO -0.04864200 1.78435800 0.74252700\nC 0.32466400 -0.88433900 0.70178600\nN 1.76963900 -1.07456500 0.57129600\nC 0.88902300 -2.01407400 -0.09785800\nH -2.60547800 1.18211500 -0.61170000\nH -2.49324700 0.18788200 0.83996900\nH -2.33952200 -0.55577100 -0.75970200\nH -0.12173000 -1.10265900 1.67878200\nH 2.16946400 -1.46428900 1.42778900\nH 0.80452100 -3.02192100 0.31547800\nH 0.87935800 -1.95351200 -1.18658600\n" }, { "name": "candidate_A.xyz", "format": "xyz", "unit": "angstrom", "text": "14\ncandidate A (rigidly rotated), angstrom\nC 2.45609430 -4.09159197 1.52239138\nS 1.85551443 -2.77235846 2.66514524\nO 1.97206575 -3.26968756 4.03614311\nO 2.48425372 -1.51318451 2.27150259\nC 0.06561255 -2.71121934 2.25733878\nN -0.80984778 -3.65414613 2.95401126\nC -0.88167023 -2.24837804 3.31836360\nH 3.52335382 -4.23241138 1.67816031\nH 2.29266950 -3.80716671 0.48593526\nH 1.94911608 -5.03295075 1.71829403\nH -0.18191958 -2.53414435 1.20569197\nH -0.29057944 -4.18243757 3.66335100\nH -0.47206906 -1.95573308 4.28615772\nH -1.78946729 -1.72476996 3.01580792\n" }, { "name": "candidate_B.xyz", "format": "xyz", "unit": "angstrom", "text": "14\ncandidate B (rigidly rotated), angstrom\nC 0.45652719 -1.77751909 -0.61452328\nC 0.27107108 -1.93463521 0.85489142\nC -0.40109724 -1.06726664 1.62789599\nS -0.55540717 -1.31864072 3.40045755\nO 0.24112328 -2.45176002 3.81440000\nO -0.54671959 -0.05005524 4.09228630\nN -2.46382865 -1.94553554 3.48661314\nH 1.51825806 -1.72708145 -0.85898948\nH -0.02957581 -0.88100191 -0.99087592\nH 0.05235280 -2.64195557 -1.14303211\nH 0.72685510 -2.81141060 1.31719252\nH -0.86454889 -0.17650979 1.20794066\nH -2.57672813 -2.77535189 2.90547210\nH -3.07811996 -1.20217694 3.15619007\n" }, { "name": "candidate_C.xyz", "format": "xyz", "unit": "angstrom", "text": "14\ncandidate C (rigidly rotated), angstrom\nC -0.51026609 -0.12498847 -2.42398104\nS -0.70392497 -0.28358454 -0.59786519\nO -0.90531016 -1.69696606 -0.27772092\nO 0.37053986 0.47288712 0.04030151\nC -2.30269707 0.58705140 -0.30121697\nN -2.45106898 1.87547650 -0.98364507\nC -2.31657820 1.86937764 0.46493669\nH 0.42948898 -0.58764255 -2.71741209\nH -0.49242255 0.92156975 -2.71566490\nH -1.32253399 -0.62786802 -2.94235971\nH -3.18417251 -0.06121609 -0.25843374\nH -3.42147892 2.02880617 -1.26923791\nH -3.20367566 2.09938160 1.05847257\nH -1.37656787 2.26349841 0.85102145\n" }, { "name": "candidate_D.xyz", "format": "xyz", "unit": "angstrom", "text": "14\ncandidate D (rigidly rotated), angstrom\nC -2.48222853 -2.56518755 2.94169172\nS -2.61507494 -0.71953278 2.89867382\nO -2.43079489 -0.22104525 4.25662124\nO -3.80997318 -0.38090438 2.13107682\nC -1.12653449 -0.28349299 1.90166736\nN -0.77930899 1.13590550 1.97853530\nC 0.12850989 0.17256187 2.57331483\nH -3.33693477 -2.96738799 3.48028954\nH -2.48622865 -2.97782471 1.93606542\nH -1.57502507 -2.87956257 3.45120603\nH -1.05294922 -0.76326860 0.91888916\nH -0.43858663 1.48180209 1.07876371\nH 1.07639334 -0.02076996 2.06549343\nH 0.17617837 0.18404144 3.66266591\n" } ], "options": [ { "label": "A", "value": "candidate_A.xyz" }, { "label": "B", "value": "candidate_B.xyz" }, { "label": "C", "value": "candidate_C.xyz" }, { "label": "D", "value": "candidate_D.xyz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DIST-7035-SO", "family": "named_bond_distance", "ability": "perception", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7035, an alkyl methyl sulfone (17 atoms, angstrom); rows are counted from 1 after the two header lines. In this supplied structure, atoms S3 (row 3) and O4 (row 4) form one of the two S=O bonds of the sulfonyl group (S3 carries two O atoms and two C atoms). What is this bond length?", "scope": "QM7-X 分子 7035 优化几何；只测该结构中的键长，不据此判断键级。", "inputs": [ { "name": "QNP002-7035-opt.xyz", "format": "xyz", "unit": "angstrom", "text": "17\r\nQM7-X native coordinates in angstrom (molecule 7035, Geom-m7035-i1-c1-opt)\r\nC -1.803805 0.956598 0.700986\r\nC -0.277892 0.883232 0.74227\r\nS 0.359943 -0.520427 -0.326716\r\nO -0.301352 -0.458879 -1.628666\r\nO 1.819585 -0.530336 -0.238604\r\nC -0.265897 -2.013642 0.565\r\nC 0.374815 2.184206 0.267456\r\nH -2.257788 0.051888 1.101268\r\nH -2.156888 1.092619 -0.318304\r\nH -2.155011 1.7983 1.29454\r\nH 0.050639 0.674767 1.771035\r\nH -1.352047 -2.042641 0.567397\r\nH 0.095052 -2.034048 1.58988\r\nH 0.101548 -2.899391 0.051948\r\nH 0.085882 2.412062 -0.755997\r\nH 1.458862 2.111317 0.310205\r\nH 0.061474 3.013307 0.899368\r\n" } ], "options": [ { "label": "A", "value": "1.440", "unit": "angstrom" }, { "label": "B", "value": "1.462", "unit": "angstrom" }, { "label": "C", "value": "1.848", "unit": "angstrom" }, { "label": "D", "value": "1.876", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DIST-7070-CCl", "family": "named_bond_distance", "ability": "perception", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7070, a dichloro-1H-pyrrole (10 atoms, angstrom); rows are counted from 1 after the two header lines. In this supplied structure, atoms Cl1 (row 1) and C2 (row 2) form the bond between a chlorine substituent and its ring carbon. What is this bond length?", "scope": "QM7-X 分子 7070 优化几何；只测该结构中的键长。", "inputs": [ { "name": "QNP003-7070-opt.xyz", "format": "xyz", "unit": "angstrom", "text": "10\r\nQM7-X native coordinates in angstrom (molecule 7070, Geom-m7070-i1-c1-opt)\r\nCl -2.004459 0.67375 -0.009863\r\nC -0.267314 0.668684 -0.00096\r\nC 0.5696 1.772579 0.00402\r\nN 1.856811 1.298618 0.010338\r\nC 1.860398 -0.073074 0.009508\r\nC 0.536387 -0.480503 0.002457\r\nCl -0.054817 -2.113973 -0.001601\r\nH 0.34946 2.831326 0.003539\r\nH 2.686794 1.87912 0.014959\r\nH 2.77935 -0.643088 0.013879\r\n" } ], "options": [ { "label": "A", "value": "1.402", "unit": "angstrom" }, { "label": "B", "value": "1.737", "unit": "angstrom" }, { "label": "C", "value": "1.780", "unit": "angstrom" }, { "label": "D", "value": "2.791", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DIST-7002-NN", "family": "named_bond_distance", "ability": "perception", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7002 (11 atoms, angstrom); rows are counted from 1 after the two header lines. N6 is terminal and bonded only to N5. In this supplied structure, atoms N5 (row 5) and N6 (row 6) form the nitrogen–nitrogen bond at the end of the N–N=N-type chain (N5 bonded to C4 and N6). What is this bond length?", "scope": "QM7-X 分子 7002 优化几何；只测该结构中的键长，不据此判断键级。", "inputs": [ { "name": "QNP004-7002-opt.xyz", "format": "xyz", "unit": "angstrom", "text": "11\r\nQM7-X native coordinates in angstrom (molecule 7002, Geom-m7002-i1-c1-opt)\r\nC -0.233392 2.632893 1.080141\r\nC -0.733248 1.390913 0.995824\r\nC -0.158391 0.294992 0.21314\r\nC 1.010299 0.431791 -0.550629\r\nN 1.382938 -0.716616 -1.210631\r\nN 0.816931 -1.759865 -1.181911\r\nS -0.914057 -1.248333 0.198843\r\nH -0.723297 3.386883 1.683969\r\nH 0.66721 2.932451 0.556106\r\nH -1.641549 1.156214 1.54775\r\nH 1.611855 1.329609 -0.652383\r\n" } ], "options": [ { "label": "A", "value": "1.187", "unit": "angstrom" }, { "label": "B", "value": "1.376", "unit": "angstrom" }, { "label": "C", "value": "1.420", "unit": "angstrom" }, { "label": "D", "value": "2.289", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DIST-7122-CN", "family": "named_bond_distance", "ability": "perception", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7122, an amino-substituted chlorofuran (11 atoms, angstrom); rows are counted from 1 after the two header lines. In this supplied structure, atoms C5 (row 5) and N7 (row 7) form the bond joining the NH2 group (N7 with two H) to the furan ring carbon C5. What is this bond length?", "scope": "QM7-X 分子 7122 优化几何；只测该结构中的键长。", "inputs": [ { "name": "QNP006-7122-opt.xyz", "format": "xyz", "unit": "angstrom", "text": "11\r\nQM7-X native coordinates in angstrom (molecule 7122, Geom-m7122-i1-c1-opt)\r\nCl -2.420266 0.367376 0.081827\r\nC -0.685705 0.221908 0.021352\r\nC 0.197748 1.264676 0.010128\r\nO 1.467804 0.755458 -0.041067\r\nC 1.37612 -0.577775 -0.056707\r\nC 0.060119 -0.992887 -0.025013\r\nN 2.575376 -1.295667 -0.157538\r\nH 0.084812 2.339953 0.033725\r\nH -0.321044 -2.002339 -0.032243\r\nH 3.394628 -0.797591 0.174103\r\nH 2.526364 -2.25494 0.166108\r\n" } ], "options": [ { "label": "A", "value": "1.015", "unit": "angstrom" }, { "label": "B", "value": "1.336", "unit": "angstrom" }, { "label": "C", "value": "1.401", "unit": "angstrom" }, { "label": "D", "value": "2.537", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DIST-6LYZ-SS", "family": "named_bond_distance", "ability": "perception", "question": "The excerpt gives the SSBOND record and the ATOM records of Cys6 and Cys127 of hen egg-white lysozyme (PDB 6LYZ, chain A), copied unchanged (angstrom). In this supplied structure, atoms SG(Cys6) and SG(Cys127) form the disulfide bridge listed in the SSBOND record. What is this bond length?", "scope": "6LYZ 晶体结构两个半胱氨酸；只测 SG–SG 距离，不据此单独判定成键状态。", "inputs": [ { "name": "6LYZ-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "SSBOND 1 CYS A 6 CYS A 127 1555 1555 2.03\nATOM 43 N CYS A 6 -6.190 19.989 4.859 1.00 4.10 N\nATOM 44 CA CYS A 6 -7.588 19.557 4.979 1.00 7.38 C\nATOM 45 C CYS A 6 -7.979 18.286 5.734 1.00 7.85 C\nATOM 46 O CYS A 6 -9.009 18.248 6.442 1.00 3.09 O\nATOM 47 CB CYS A 6 -8.281 19.722 3.493 1.00 8.09 C\nATOM 48 SG CYS A 6 -9.062 21.202 2.777 1.00 9.87 S\nATOM 976 N CYS A 127 -11.923 23.014 2.562 1.00 7.45 N\nATOM 977 CA CYS A 127 -12.328 21.822 3.316 1.00 4.38 C\nATOM 978 C CYS A 127 -13.810 21.466 3.444 1.00 5.55 C\nATOM 979 O CYS A 127 -14.658 22.333 3.747 1.00 5.82 O\nATOM 980 CB CYS A 127 -11.477 21.725 4.558 1.00 1.50 C\nATOM 981 SG CYS A 127 -9.740 22.242 4.384 1.00 14.60 S\nEND\n" } ], "options": [ { "label": "A", "value": "1.821", "unit": "angstrom" }, { "label": "B", "value": "2.031", "unit": "angstrom" }, { "label": "C", "value": "2.100", "unit": "angstrom" }, { "label": "D", "value": "3.045", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ANG-7040-OSO", "family": "named_bond_angle", "ability": "perception", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7040 (16 atoms, angstrom). Atoms O4–S3–O5 form the O=S=O unit of the sulfonyl group on S3 (O4 = row 4, S3 = row 3, O5 = row 5; rows counted from 1 after the two XYZ header lines). What is the O4–S3–O5 bond angle at S3 in this supplied conformer?", "scope": "QM7-X 分子 7040 优化几何；只测该结构中的键角。", "inputs": [ { "name": "QNP005-7040-opt.xyz", "format": "xyz", "unit": "angstrom", "text": "16\r\nQM7-X native coordinates in angstrom (molecule 7040, Geom-m7040-i1-c1-opt)\r\nC -1.77265 0.280127 -1.146552\r\nC -0.247209 0.339636 -1.102341\r\nS 0.380931 -0.135934 0.574068\r\nO -0.232798 -1.36958 1.028974\r\nO 1.812654 0.087645 0.660931\r\nN -0.502155 1.369477 1.604364\r\nC 0.406963 -0.575382 -2.14081\r\nH -2.207035 0.94264 -0.401714\r\nH -2.12945 -0.73033 -0.960239\r\nH -2.128576 0.588782 -2.127483\r\nH 0.082008 1.373946 -1.274672\r\nH -1.104668 0.935496 2.305181\r\nH 0.244727 1.874634 2.083786\r\nH 0.12385 -1.613898 -1.98248\r\nH 1.491545 -0.50468 -2.098485\r\nH 0.086326 -0.288806 -3.140561\r\n" } ], "options": [ { "label": "A", "value": "109.47", "unit": "degree" }, { "label": "B", "value": "110.43", "unit": "degree" }, { "label": "C", "value": "111.01", "unit": "degree" }, { "label": "D", "value": "121.96", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-MGO", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cubic cell of periclase (MgO, COD 1000053). Treat the crystal as infinite and periodic. Around the Mg atom at fractional (0.0000, 0.0000, 0.0000), how many O atoms form the nearest shell, and at what distance? Distances are rounded to 0.001 Å.", "scope": "常规立方晶胞对称展开；周期晶体。", "inputs": [ { "name": "FA-COORD-MGO-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "periclase (MgO, COD 1000053); cubic a = 4.21700 angstrom; 8 atoms; element x y z (fractional)\nMg 0.00000000 0.00000000 0.00000000\nMg 0.00000000 0.50000000 0.50000000\nMg 0.50000000 0.00000000 0.50000000\nMg 0.50000000 0.50000000 0.00000000\nO 0.00000000 0.00000000 0.50000000\nO 0.00000000 0.50000000 0.00000000\nO 0.50000000 0.00000000 0.00000000\nO 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "8 at 3.652 Å" }, { "label": "B", "value": "3 at 2.109 Å" }, { "label": "C", "value": "12 at 2.982 Å" }, { "label": "D", "value": "6 at 2.109 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-CSCL", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cubic cell of caesium chloride (CsCl, COD 9008789). Treat the crystal as infinite and periodic. Around the Cs atom at fractional (0.0000, 0.0000, 0.0000), how many Cl atoms form the nearest shell, and at what distance? Distances are rounded to 0.001 Å.", "scope": "常规立方晶胞对称展开；周期晶体。", "inputs": [ { "name": "FA-COORD-CSCL-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "caesium chloride (CsCl, COD 9008789); cubic a = 4.12300 angstrom; 2 atoms; element x y z (fractional)\nCs 0.00000000 0.00000000 0.00000000\nCl 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "8 at 3.571 Å" }, { "label": "B", "value": "1 at 3.571 Å" }, { "label": "C", "value": "12 at 6.837 Å" }, { "label": "D", "value": "6 at 4.123 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-SALEM2-ZN", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cubic cell of Zn(imidazolate)2 with ZIF-8 sodalite topology (SALEM-2, COD 4118891; major-occupancy linker sites). Treat the crystal as infinite and periodic. Around the Zn atom at fractional (0.0000, 0.2500, 0.5000), how many other Zn atoms form the nearest shell, and at what distance? Distances are rounded to 0.001 Å.", "scope": "一个常规立方晶胞 204 个原子；周期晶体；Zn–Zn 壳层体现方钠石拓扑的 4 连接。", "inputs": [ { "name": "FA-COORD-SALEM2-ZN-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "Zn(imidazolate)2 with ZIF-8 sodalite topology (SALEM-2, COD 4118891; major-occupancy linker sites); cubic a = 16.83030 angstrom; 204 atoms; element x y z (fractional)\nZn 0.00000000 0.25000000 0.50000000\nZn 0.00000000 0.50000000 0.25000000\nZn 0.00000000 0.50000000 0.75000000\nZn 0.00000000 0.75000000 0.50000000\nZn 0.25000000 0.00000000 0.50000000\nZn 0.25000000 0.50000000 0.00000000\nZn 0.50000000 0.00000000 0.25000000\nZn 0.50000000 0.00000000 0.75000000\nZn 0.50000000 0.25000000 0.00000000\nZn 0.50000000 0.75000000 0.00000000\nZn 0.75000000 0.00000000 0.50000000\nZn 0.75000000 0.50000000 0.00000000\nN 0.03668000 0.31705000 0.41076000\nN 0.03668000 0.41076000 0.31705000\nN 0.03668000 0.58924000 0.68295000\nN 0.03668000 0.68295000 0.58924000\nN 0.08924000 0.18295000 0.53668000\nN 0.08924000 0.46332000 0.81705000\nN 0.08924000 0.53668000 0.18295000\nN 0.08924000 0.81705000 0.46332000\nN 0.18295000 0.08924000 0.53668000\nN 0.18295000 0.46332000 0.91076000\nN 0.18295000 0.53668000 0.08924000\nN 0.18295000 0.91076000 0.46332000\nN 0.31705000 0.03668000 0.41076000\nN 0.31705000 0.41076000 0.03668000\nN 0.31705000 0.58924000 0.96332000\nN 0.31705000 0.96332000 0.58924000\nN 0.41076000 0.03668000 0.31705000\nN 0.41076000 0.31705000 0.03668000\nN 0.41076000 0.68295000 0.96332000\nN 0.41076000 0.96332000 0.68295000\nN 0.46332000 0.08924000 0.81705000\nN 0.46332000 0.18295000 0.91076000\nN 0.46332000 0.81705000 0.08924000\nN 0.46332000 0.91076000 0.18295000\nN 0.53668000 0.08924000 0.18295000\nN 0.53668000 0.18295000 0.08924000\nN 0.53668000 0.81705000 0.91076000\nN 0.53668000 0.91076000 0.81705000\nN 0.58924000 0.03668000 0.68295000\nN 0.58924000 0.31705000 0.96332000\nN 0.58924000 0.68295000 0.03668000\nN 0.58924000 0.96332000 0.31705000\nN 0.68295000 0.03668000 0.58924000\nN 0.68295000 0.41076000 0.96332000\nN 0.68295000 0.58924000 0.03668000\nN 0.68295000 0.96332000 0.41076000\nN 0.81705000 0.08924000 0.46332000\nN 0.81705000 0.46332000 0.08924000\nN 0.81705000 0.53668000 0.91076000\nN 0.81705000 0.91076000 0.53668000\nN 0.91076000 0.18295000 0.46332000\nN 0.91076000 0.46332000 0.18295000\nN 0.91076000 0.53668000 0.81705000\nN 0.91076000 0.81705000 0.53668000\nN 0.96332000 0.31705000 0.58924000\nN 0.96332000 0.41076000 0.68295000\nN 0.96332000 0.58924000 0.31705000\nN 0.96332000 0.68295000 0.41076000\nC 0.00390000 0.37937000 0.37937000\nC 0.00390000 0.62063000 0.62063000\nC 0.12063000 0.12063000 0.50390000\nC 0.12063000 0.49610000 0.87937000\nC 0.12063000 0.50390000 0.12063000\nC 0.12063000 0.87937000 0.49610000\nC 0.37937000 0.00390000 0.37937000\nC 0.37937000 0.37937000 0.00390000\nC 0.37937000 0.62063000 0.99610000\nC 0.37937000 0.99610000 0.62063000\nC 0.49610000 0.12063000 0.87937000\nC 0.49610000 0.87937000 0.12063000\nC 0.50390000 0.12063000 0.12063000\nC 0.50390000 0.87937000 0.87937000\nC 0.62063000 0.00390000 0.62063000\nC 0.62063000 0.37937000 0.99610000\nC 0.62063000 0.62063000 0.00390000\nC 0.62063000 0.99610000 0.37937000\nC 0.87937000 0.12063000 0.49610000\nC 0.87937000 0.49610000 0.12063000\nC 0.87937000 0.50390000 0.87937000\nC 0.87937000 0.87937000 0.50390000\nC 0.99610000 0.37937000 0.62063000\nC 0.99610000 0.62063000 0.37937000\nH 0.04310000 0.40150000 0.59850000\nH 0.04310000 0.59850000 0.40150000\nH 0.09850000 0.09850000 0.45690000\nH 0.09850000 0.45690000 0.09850000\nH 0.09850000 0.54310000 0.90150000\nH 0.09850000 0.90150000 0.54310000\nH 0.40150000 0.04310000 0.59850000\nH 0.40150000 0.40150000 0.95690000\nH 0.40150000 0.59850000 0.04310000\nH 0.40150000 0.95690000 0.40150000\nH 0.45690000 0.09850000 0.09850000\nH 0.45690000 0.90150000 0.90150000\nH 0.54310000 0.09850000 0.90150000\nH 0.54310000 0.90150000 0.09850000\nH 0.59850000 0.04310000 0.40150000\nH 0.59850000 0.40150000 0.04310000\nH 0.59850000 0.59850000 0.95690000\nH 0.59850000 0.95690000 0.59850000\nH 0.90150000 0.09850000 0.54310000\nH 0.90150000 0.45690000 0.90150000\nH 0.90150000 0.54310000 0.09850000\nH 0.90150000 0.90150000 0.45690000\nH 0.95690000 0.40150000 0.40150000\nH 0.95690000 0.59850000 0.59850000\nC 0.10830000 0.31750000 0.37370000\nC 0.10830000 0.37370000 0.31750000\nC 0.10830000 0.62630000 0.68250000\nC 0.10830000 0.68250000 0.62630000\nC 0.12630000 0.18250000 0.60830000\nC 0.12630000 0.39170000 0.81750000\nC 0.12630000 0.60830000 0.18250000\nC 0.12630000 0.81750000 0.39170000\nC 0.18250000 0.12630000 0.60830000\nC 0.18250000 0.39170000 0.87370000\nC 0.18250000 0.60830000 0.12630000\nC 0.18250000 0.87370000 0.39170000\nC 0.31750000 0.10830000 0.37370000\nC 0.31750000 0.37370000 0.10830000\nC 0.31750000 0.62630000 0.89170000\nC 0.31750000 0.89170000 0.62630000\nC 0.37370000 0.10830000 0.31750000\nC 0.37370000 0.31750000 0.10830000\nC 0.37370000 0.68250000 0.89170000\nC 0.37370000 0.89170000 0.68250000\nC 0.39170000 0.12630000 0.81750000\nC 0.39170000 0.18250000 0.87370000\nC 0.39170000 0.81750000 0.12630000\nC 0.39170000 0.87370000 0.18250000\nC 0.60830000 0.12630000 0.18250000\nC 0.60830000 0.18250000 0.12630000\nC 0.60830000 0.81750000 0.87370000\nC 0.60830000 0.87370000 0.81750000\nC 0.62630000 0.10830000 0.68250000\nC 0.62630000 0.31750000 0.89170000\nC 0.62630000 0.68250000 0.10830000\nC 0.62630000 0.89170000 0.31750000\nC 0.68250000 0.10830000 0.62630000\nC 0.68250000 0.37370000 0.89170000\nC 0.68250000 0.62630000 0.10830000\nC 0.68250000 0.89170000 0.37370000\nC 0.81750000 0.12630000 0.39170000\nC 0.81750000 0.39170000 0.12630000\nC 0.81750000 0.60830000 0.87370000\nC 0.81750000 0.87370000 0.60830000\nC 0.87370000 0.18250000 0.39170000\nC 0.87370000 0.39170000 0.18250000\nC 0.87370000 0.60830000 0.81750000\nC 0.87370000 0.81750000 0.60830000\nC 0.89170000 0.31750000 0.62630000\nC 0.89170000 0.37370000 0.68250000\nC 0.89170000 0.62630000 0.31750000\nC 0.89170000 0.68250000 0.37370000\nH 0.11430000 0.21670000 0.65160000\nH 0.11430000 0.34840000 0.78330000\nH 0.11430000 0.65160000 0.21670000\nH 0.11430000 0.78330000 0.34840000\nH 0.15160000 0.28330000 0.38570000\nH 0.15160000 0.38570000 0.28330000\nH 0.15160000 0.61430000 0.71670000\nH 0.15160000 0.71670000 0.61430000\nH 0.21670000 0.11430000 0.65160000\nH 0.21670000 0.34840000 0.88570000\nH 0.21670000 0.65160000 0.11430000\nH 0.21670000 0.88570000 0.34840000\nH 0.28330000 0.15160000 0.38570000\nH 0.28330000 0.38570000 0.15160000\nH 0.28330000 0.61430000 0.84840000\nH 0.28330000 0.84840000 0.61430000\nH 0.34840000 0.11430000 0.78330000\nH 0.34840000 0.21670000 0.88570000\nH 0.34840000 0.78330000 0.11430000\nH 0.34840000 0.88570000 0.21670000\nH 0.38570000 0.15160000 0.28330000\nH 0.38570000 0.28330000 0.15160000\nH 0.38570000 0.71670000 0.84840000\nH 0.38570000 0.84840000 0.71670000\nH 0.61430000 0.15160000 0.71670000\nH 0.61430000 0.28330000 0.84840000\nH 0.61430000 0.71670000 0.15160000\nH 0.61430000 0.84840000 0.28330000\nH 0.65160000 0.11430000 0.21670000\nH 0.65160000 0.21670000 0.11430000\nH 0.65160000 0.78330000 0.88570000\nH 0.65160000 0.88570000 0.78330000\nH 0.71670000 0.15160000 0.61430000\nH 0.71670000 0.38570000 0.84840000\nH 0.71670000 0.61430000 0.15160000\nH 0.71670000 0.84840000 0.38570000\nH 0.78330000 0.11430000 0.34840000\nH 0.78330000 0.34840000 0.11430000\nH 0.78330000 0.65160000 0.88570000\nH 0.78330000 0.88570000 0.65160000\nH 0.84840000 0.28330000 0.61430000\nH 0.84840000 0.38570000 0.71670000\nH 0.84840000 0.61430000 0.28330000\nH 0.84840000 0.71670000 0.38570000\nH 0.88570000 0.21670000 0.34840000\nH 0.88570000 0.34840000 0.21670000\nH 0.88570000 0.65160000 0.78330000\nH 0.88570000 0.78330000 0.65160000\n" } ], "options": [ { "label": "A", "value": "3 at 5.950 Å" }, { "label": "B", "value": "4 at 5.950 Å" }, { "label": "C", "value": "2 at 5.950 Å" }, { "label": "D", "value": "2 at 8.415 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-MOF5-NODE", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cubic cell of MOF-5 (Zn4O(BDC)3, COD 1516287). Treat the crystal as infinite and periodic. Around the central μ4-O atom of a Zn4O cluster (the O bonded to four Zn) at fractional (0.2500, 0.2500, 0.2500), how many other μ4-O atoms (Zn4O cluster centres) form the nearest shell, and at what distance? Distances are rounded to 0.001 Å.", "scope": "一个常规立方晶胞 424 个原子；周期晶体；节点–节点壳层体现 pcu 网络的 6 连接。", "inputs": [ { "name": "FA-COORD-MOF5-NODE-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "MOF-5 (Zn4O(BDC)3, COD 1516287); cubic a = 25.82470 angstrom; 424 atoms; element x y z (fractional)\nZn 0.20647400 0.20647400 0.29352600\nZn 0.20647400 0.20647400 0.70647400\nZn 0.20647400 0.29352600 0.20647400\nZn 0.20647400 0.29352600 0.79352600\nZn 0.20647400 0.70647400 0.20647400\nZn 0.20647400 0.70647400 0.79352600\nZn 0.20647400 0.79352600 0.29352600\nZn 0.20647400 0.79352600 0.70647400\nZn 0.29352600 0.20647400 0.20647400\nZn 0.29352600 0.20647400 0.79352600\nZn 0.29352600 0.29352600 0.29352600\nZn 0.29352600 0.29352600 0.70647400\nZn 0.29352600 0.70647400 0.29352600\nZn 0.29352600 0.70647400 0.70647400\nZn 0.29352600 0.79352600 0.20647400\nZn 0.29352600 0.79352600 0.79352600\nZn 0.70647400 0.20647400 0.20647400\nZn 0.70647400 0.20647400 0.79352600\nZn 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0.02653000 0.78213000 0.71787000\nC 0.21787000 0.02653000 0.28213000\nC 0.21787000 0.02653000 0.71787000\nC 0.21787000 0.21787000 0.47347000\nC 0.21787000 0.21787000 0.52653000\nC 0.21787000 0.28213000 0.02653000\nC 0.21787000 0.28213000 0.97347000\nC 0.21787000 0.47347000 0.21787000\nC 0.21787000 0.47347000 0.78213000\nC 0.21787000 0.52653000 0.21787000\nC 0.21787000 0.52653000 0.78213000\nC 0.21787000 0.71787000 0.02653000\nC 0.21787000 0.71787000 0.97347000\nC 0.21787000 0.78213000 0.47347000\nC 0.21787000 0.78213000 0.52653000\nC 0.21787000 0.97347000 0.28213000\nC 0.21787000 0.97347000 0.71787000\nC 0.28213000 0.02653000 0.21787000\nC 0.28213000 0.02653000 0.78213000\nC 0.28213000 0.21787000 0.02653000\nC 0.28213000 0.21787000 0.97347000\nC 0.28213000 0.28213000 0.47347000\nC 0.28213000 0.28213000 0.52653000\nC 0.28213000 0.47347000 0.28213000\nC 0.28213000 0.47347000 0.71787000\nC 0.28213000 0.52653000 0.28213000\nC 0.28213000 0.52653000 0.71787000\nC 0.28213000 0.71787000 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0.97347000 0.28213000 0.21787000\nC 0.97347000 0.28213000 0.78213000\nC 0.97347000 0.71787000 0.21787000\nC 0.97347000 0.71787000 0.78213000\nC 0.97347000 0.78213000 0.28213000\nC 0.97347000 0.78213000 0.71787000\nH 0.04430000 0.19570000 0.30430000\nH 0.04430000 0.19570000 0.69570000\nH 0.04430000 0.30430000 0.19570000\nH 0.04430000 0.30430000 0.80430000\nH 0.04430000 0.69570000 0.19570000\nH 0.04430000 0.69570000 0.80430000\nH 0.04430000 0.80430000 0.30430000\nH 0.04430000 0.80430000 0.69570000\nH 0.19570000 0.04430000 0.30430000\nH 0.19570000 0.04430000 0.69570000\nH 0.19570000 0.19570000 0.45570000\nH 0.19570000 0.19570000 0.54430000\nH 0.19570000 0.30430000 0.04430000\nH 0.19570000 0.30430000 0.95570000\nH 0.19570000 0.45570000 0.19570000\nH 0.19570000 0.45570000 0.80430000\nH 0.19570000 0.54430000 0.19570000\nH 0.19570000 0.54430000 0.80430000\nH 0.19570000 0.69570000 0.04430000\nH 0.19570000 0.69570000 0.95570000\nH 0.19570000 0.80430000 0.45570000\nH 0.19570000 0.80430000 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0.19570000 0.80430000\nH 0.54430000 0.30430000 0.30430000\nH 0.54430000 0.30430000 0.69570000\nH 0.54430000 0.69570000 0.30430000\nH 0.54430000 0.69570000 0.69570000\nH 0.54430000 0.80430000 0.19570000\nH 0.54430000 0.80430000 0.80430000\nH 0.69570000 0.04430000 0.19570000\nH 0.69570000 0.04430000 0.80430000\nH 0.69570000 0.19570000 0.04430000\nH 0.69570000 0.19570000 0.95570000\nH 0.69570000 0.30430000 0.45570000\nH 0.69570000 0.30430000 0.54430000\nH 0.69570000 0.45570000 0.30430000\nH 0.69570000 0.45570000 0.69570000\nH 0.69570000 0.54430000 0.30430000\nH 0.69570000 0.54430000 0.69570000\nH 0.69570000 0.69570000 0.45570000\nH 0.69570000 0.69570000 0.54430000\nH 0.69570000 0.80430000 0.04430000\nH 0.69570000 0.80430000 0.95570000\nH 0.69570000 0.95570000 0.19570000\nH 0.69570000 0.95570000 0.80430000\nH 0.80430000 0.04430000 0.30430000\nH 0.80430000 0.04430000 0.69570000\nH 0.80430000 0.19570000 0.45570000\nH 0.80430000 0.19570000 0.54430000\nH 0.80430000 0.30430000 0.04430000\nH 0.80430000 0.30430000 0.95570000\nH 0.80430000 0.45570000 0.19570000\nH 0.80430000 0.45570000 0.80430000\nH 0.80430000 0.54430000 0.19570000\nH 0.80430000 0.54430000 0.80430000\nH 0.80430000 0.69570000 0.04430000\nH 0.80430000 0.69570000 0.95570000\nH 0.80430000 0.80430000 0.45570000\nH 0.80430000 0.80430000 0.54430000\nH 0.80430000 0.95570000 0.30430000\nH 0.80430000 0.95570000 0.69570000\nH 0.95570000 0.19570000 0.30430000\nH 0.95570000 0.19570000 0.69570000\nH 0.95570000 0.30430000 0.19570000\nH 0.95570000 0.30430000 0.80430000\nH 0.95570000 0.69570000 0.19570000\nH 0.95570000 0.69570000 0.80430000\nH 0.95570000 0.80430000 0.30430000\nH 0.95570000 0.80430000 0.69570000\n" } ], "options": [ { "label": "A", "value": "12 at 3.200 Å" }, { "label": "B", "value": "12 at 18.261 Å" }, { "label": "C", "value": "6 at 12.912 Å" }, { "label": "D", "value": "3 at 12.912 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-NACL", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of halite (NaCl, COD 9008678). Use the kinematic structure factor with atomic numbers as angle-independent weights (Cl = 17, Na = 11). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-NACL-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "halite (NaCl, COD 9008678); cubic a = 5.64056 angstrom; 8 atoms; element x y z (fractional)\nNa 0.00000000 0.00000000 0.00000000\nNa 0.00000000 0.50000000 0.50000000\nNa 0.50000000 0.00000000 0.50000000\nNa 0.50000000 0.50000000 0.00000000\nCl 0.00000000 0.00000000 0.50000000\nCl 0.00000000 0.50000000 0.00000000\nCl 0.50000000 0.00000000 0.00000000\nCl 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "13.68", "unit": "degree" }, { "label": "B", "value": "15.70", "unit": "degree" }, { "label": "C", "value": "22.27", "unit": "degree" }, { "label": "D", "value": "27.36", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-CSCL", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of caesium chloride (CsCl, COD 9008789). Use the kinematic structure factor with atomic numbers as angle-independent weights (Cl = 17, Cs = 55). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-CSCL-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "caesium chloride (CsCl, COD 9008789); cubic a = 4.12300 angstrom; 2 atoms; element x y z (fractional)\nCs 0.00000000 0.00000000 0.00000000\nCl 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "21.54", "unit": "degree" }, { "label": "B", "value": "30.64", "unit": "degree" }, { "label": "C", "value": "37.76", "unit": "degree" }, { "label": "D", "value": "43.88", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-MGO", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of periclase (MgO, COD 1000053). Use the kinematic structure factor with atomic numbers as angle-independent weights (Mg = 12, O = 8). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-MGO-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "periclase (MgO, COD 1000053); cubic a = 4.21700 angstrom; 8 atoms; element x y z (fractional)\nMg 0.00000000 0.00000000 0.00000000\nMg 0.00000000 0.50000000 0.50000000\nMg 0.50000000 0.00000000 0.50000000\nMg 0.50000000 0.50000000 0.00000000\nO 0.00000000 0.00000000 0.50000000\nO 0.00000000 0.50000000 0.00000000\nO 0.50000000 0.00000000 0.00000000\nO 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "29.94", "unit": "degree" }, { "label": "B", "value": "36.89", "unit": "degree" }, { "label": "C", "value": "42.86", "unit": "degree" }, { "label": "D", "value": "78.51", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-SALEM2", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of Zn(imidazolate)2 with ZIF-8 sodalite topology (SALEM-2, COD 4118891; major-occupancy linker sites). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, H = 1, N = 7, Zn = 30). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "204 原子整胞；运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-SALEM2-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "Zn(imidazolate)2 with ZIF-8 sodalite topology (SALEM-2, COD 4118891; major-occupancy linker sites); cubic a = 16.83030 angstrom; 204 atoms; element x y z (fractional)\nZn 0.00000000 0.25000000 0.50000000\nZn 0.00000000 0.50000000 0.25000000\nZn 0.00000000 0.50000000 0.75000000\nZn 0.00000000 0.75000000 0.50000000\nZn 0.25000000 0.00000000 0.50000000\nZn 0.25000000 0.50000000 0.00000000\nZn 0.50000000 0.00000000 0.25000000\nZn 0.50000000 0.00000000 0.75000000\nZn 0.50000000 0.25000000 0.00000000\nZn 0.50000000 0.75000000 0.00000000\nZn 0.75000000 0.00000000 0.50000000\nZn 0.75000000 0.50000000 0.00000000\nN 0.03668000 0.31705000 0.41076000\nN 0.03668000 0.41076000 0.31705000\nN 0.03668000 0.58924000 0.68295000\nN 0.03668000 0.68295000 0.58924000\nN 0.08924000 0.18295000 0.53668000\nN 0.08924000 0.46332000 0.81705000\nN 0.08924000 0.53668000 0.18295000\nN 0.08924000 0.81705000 0.46332000\nN 0.18295000 0.08924000 0.53668000\nN 0.18295000 0.46332000 0.91076000\nN 0.18295000 0.53668000 0.08924000\nN 0.18295000 0.91076000 0.46332000\nN 0.31705000 0.03668000 0.41076000\nN 0.31705000 0.41076000 0.03668000\nN 0.31705000 0.58924000 0.96332000\nN 0.31705000 0.96332000 0.58924000\nN 0.41076000 0.03668000 0.31705000\nN 0.41076000 0.31705000 0.03668000\nN 0.41076000 0.68295000 0.96332000\nN 0.41076000 0.96332000 0.68295000\nN 0.46332000 0.08924000 0.81705000\nN 0.46332000 0.18295000 0.91076000\nN 0.46332000 0.81705000 0.08924000\nN 0.46332000 0.91076000 0.18295000\nN 0.53668000 0.08924000 0.18295000\nN 0.53668000 0.18295000 0.08924000\nN 0.53668000 0.81705000 0.91076000\nN 0.53668000 0.91076000 0.81705000\nN 0.58924000 0.03668000 0.68295000\nN 0.58924000 0.31705000 0.96332000\nN 0.58924000 0.68295000 0.03668000\nN 0.58924000 0.96332000 0.31705000\nN 0.68295000 0.03668000 0.58924000\nN 0.68295000 0.41076000 0.96332000\nN 0.68295000 0.58924000 0.03668000\nN 0.68295000 0.96332000 0.41076000\nN 0.81705000 0.08924000 0.46332000\nN 0.81705000 0.46332000 0.08924000\nN 0.81705000 0.53668000 0.91076000\nN 0.81705000 0.91076000 0.53668000\nN 0.91076000 0.18295000 0.46332000\nN 0.91076000 0.46332000 0.18295000\nN 0.91076000 0.53668000 0.81705000\nN 0.91076000 0.81705000 0.53668000\nN 0.96332000 0.31705000 0.58924000\nN 0.96332000 0.41076000 0.68295000\nN 0.96332000 0.58924000 0.31705000\nN 0.96332000 0.68295000 0.41076000\nC 0.00390000 0.37937000 0.37937000\nC 0.00390000 0.62063000 0.62063000\nC 0.12063000 0.12063000 0.50390000\nC 0.12063000 0.49610000 0.87937000\nC 0.12063000 0.50390000 0.12063000\nC 0.12063000 0.87937000 0.49610000\nC 0.37937000 0.00390000 0.37937000\nC 0.37937000 0.37937000 0.00390000\nC 0.37937000 0.62063000 0.99610000\nC 0.37937000 0.99610000 0.62063000\nC 0.49610000 0.12063000 0.87937000\nC 0.49610000 0.87937000 0.12063000\nC 0.50390000 0.12063000 0.12063000\nC 0.50390000 0.87937000 0.87937000\nC 0.62063000 0.00390000 0.62063000\nC 0.62063000 0.37937000 0.99610000\nC 0.62063000 0.62063000 0.00390000\nC 0.62063000 0.99610000 0.37937000\nC 0.87937000 0.12063000 0.49610000\nC 0.87937000 0.49610000 0.12063000\nC 0.87937000 0.50390000 0.87937000\nC 0.87937000 0.87937000 0.50390000\nC 0.99610000 0.37937000 0.62063000\nC 0.99610000 0.62063000 0.37937000\nH 0.04310000 0.40150000 0.59850000\nH 0.04310000 0.59850000 0.40150000\nH 0.09850000 0.09850000 0.45690000\nH 0.09850000 0.45690000 0.09850000\nH 0.09850000 0.54310000 0.90150000\nH 0.09850000 0.90150000 0.54310000\nH 0.40150000 0.04310000 0.59850000\nH 0.40150000 0.40150000 0.95690000\nH 0.40150000 0.59850000 0.04310000\nH 0.40150000 0.95690000 0.40150000\nH 0.45690000 0.09850000 0.09850000\nH 0.45690000 0.90150000 0.90150000\nH 0.54310000 0.09850000 0.90150000\nH 0.54310000 0.90150000 0.09850000\nH 0.59850000 0.04310000 0.40150000\nH 0.59850000 0.40150000 0.04310000\nH 0.59850000 0.59850000 0.95690000\nH 0.59850000 0.95690000 0.59850000\nH 0.90150000 0.09850000 0.54310000\nH 0.90150000 0.45690000 0.90150000\nH 0.90150000 0.54310000 0.09850000\nH 0.90150000 0.90150000 0.45690000\nH 0.95690000 0.40150000 0.40150000\nH 0.95690000 0.59850000 0.59850000\nC 0.10830000 0.31750000 0.37370000\nC 0.10830000 0.37370000 0.31750000\nC 0.10830000 0.62630000 0.68250000\nC 0.10830000 0.68250000 0.62630000\nC 0.12630000 0.18250000 0.60830000\nC 0.12630000 0.39170000 0.81750000\nC 0.12630000 0.60830000 0.18250000\nC 0.12630000 0.81750000 0.39170000\nC 0.18250000 0.12630000 0.60830000\nC 0.18250000 0.39170000 0.87370000\nC 0.18250000 0.60830000 0.12630000\nC 0.18250000 0.87370000 0.39170000\nC 0.31750000 0.10830000 0.37370000\nC 0.31750000 0.37370000 0.10830000\nC 0.31750000 0.62630000 0.89170000\nC 0.31750000 0.89170000 0.62630000\nC 0.37370000 0.10830000 0.31750000\nC 0.37370000 0.31750000 0.10830000\nC 0.37370000 0.68250000 0.89170000\nC 0.37370000 0.89170000 0.68250000\nC 0.39170000 0.12630000 0.81750000\nC 0.39170000 0.18250000 0.87370000\nC 0.39170000 0.81750000 0.12630000\nC 0.39170000 0.87370000 0.18250000\nC 0.60830000 0.12630000 0.18250000\nC 0.60830000 0.18250000 0.12630000\nC 0.60830000 0.81750000 0.87370000\nC 0.60830000 0.87370000 0.81750000\nC 0.62630000 0.10830000 0.68250000\nC 0.62630000 0.31750000 0.89170000\nC 0.62630000 0.68250000 0.10830000\nC 0.62630000 0.89170000 0.31750000\nC 0.68250000 0.10830000 0.62630000\nC 0.68250000 0.37370000 0.89170000\nC 0.68250000 0.62630000 0.10830000\nC 0.68250000 0.89170000 0.37370000\nC 0.81750000 0.12630000 0.39170000\nC 0.81750000 0.39170000 0.12630000\nC 0.81750000 0.60830000 0.87370000\nC 0.81750000 0.87370000 0.60830000\nC 0.87370000 0.18250000 0.39170000\nC 0.87370000 0.39170000 0.18250000\nC 0.87370000 0.60830000 0.81750000\nC 0.87370000 0.81750000 0.60830000\nC 0.89170000 0.31750000 0.62630000\nC 0.89170000 0.37370000 0.68250000\nC 0.89170000 0.62630000 0.31750000\nC 0.89170000 0.68250000 0.37370000\nH 0.11430000 0.21670000 0.65160000\nH 0.11430000 0.34840000 0.78330000\nH 0.11430000 0.65160000 0.21670000\nH 0.11430000 0.78330000 0.34840000\nH 0.15160000 0.28330000 0.38570000\nH 0.15160000 0.38570000 0.28330000\nH 0.15160000 0.61430000 0.71670000\nH 0.15160000 0.71670000 0.61430000\nH 0.21670000 0.11430000 0.65160000\nH 0.21670000 0.34840000 0.88570000\nH 0.21670000 0.65160000 0.11430000\nH 0.21670000 0.88570000 0.34840000\nH 0.28330000 0.15160000 0.38570000\nH 0.28330000 0.38570000 0.15160000\nH 0.28330000 0.61430000 0.84840000\nH 0.28330000 0.84840000 0.61430000\nH 0.34840000 0.11430000 0.78330000\nH 0.34840000 0.21670000 0.88570000\nH 0.34840000 0.78330000 0.11430000\nH 0.34840000 0.88570000 0.21670000\nH 0.38570000 0.15160000 0.28330000\nH 0.38570000 0.28330000 0.15160000\nH 0.38570000 0.71670000 0.84840000\nH 0.38570000 0.84840000 0.71670000\nH 0.61430000 0.15160000 0.71670000\nH 0.61430000 0.28330000 0.84840000\nH 0.61430000 0.71670000 0.15160000\nH 0.61430000 0.84840000 0.28330000\nH 0.65160000 0.11430000 0.21670000\nH 0.65160000 0.21670000 0.11430000\nH 0.65160000 0.78330000 0.88570000\nH 0.65160000 0.88570000 0.78330000\nH 0.71670000 0.15160000 0.61430000\nH 0.71670000 0.38570000 0.84840000\nH 0.71670000 0.61430000 0.15160000\nH 0.71670000 0.84840000 0.38570000\nH 0.78330000 0.11430000 0.34840000\nH 0.78330000 0.34840000 0.11430000\nH 0.78330000 0.65160000 0.88570000\nH 0.78330000 0.88570000 0.65160000\nH 0.84840000 0.28330000 0.61430000\nH 0.84840000 0.38570000 0.71670000\nH 0.84840000 0.61430000 0.28330000\nH 0.84840000 0.71670000 0.38570000\nH 0.88570000 0.21670000 0.34840000\nH 0.88570000 0.34840000 0.21670000\nH 0.88570000 0.65160000 0.78330000\nH 0.88570000 0.78330000 0.65160000\n" } ], "options": [ { "label": "A", "value": "3.71", "unit": "degree" }, { "label": "B", "value": "5.25", "unit": "degree" }, { "label": "C", "value": "7.42", "unit": "degree" }, { "label": "D", "value": "9.09", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-MOF5", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of MOF-5 (Zn4O(BDC)3, COD 1516287). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, H = 1, O = 8, Zn = 30). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "424 原子整胞；运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-MOF5-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "MOF-5 (Zn4O(BDC)3, COD 1516287); cubic a = 25.82470 angstrom; 424 atoms; element x y z (fractional)\nZn 0.20647400 0.20647400 0.29352600\nZn 0.20647400 0.20647400 0.70647400\nZn 0.20647400 0.29352600 0.20647400\nZn 0.20647400 0.29352600 0.79352600\nZn 0.20647400 0.70647400 0.20647400\nZn 0.20647400 0.70647400 0.79352600\nZn 0.20647400 0.79352600 0.29352600\nZn 0.20647400 0.79352600 0.70647400\nZn 0.29352600 0.20647400 0.20647400\nZn 0.29352600 0.20647400 0.79352600\nZn 0.29352600 0.29352600 0.29352600\nZn 0.29352600 0.29352600 0.70647400\nZn 0.29352600 0.70647400 0.29352600\nZn 0.29352600 0.70647400 0.70647400\nZn 0.29352600 0.79352600 0.20647400\nZn 0.29352600 0.79352600 0.79352600\nZn 0.70647400 0.20647400 0.20647400\nZn 0.70647400 0.20647400 0.79352600\nZn 0.70647400 0.29352600 0.29352600\nZn 0.70647400 0.29352600 0.70647400\nZn 0.70647400 0.70647400 0.29352600\nZn 0.70647400 0.70647400 0.70647400\nZn 0.70647400 0.79352600 0.20647400\nZn 0.70647400 0.79352600 0.79352600\nZn 0.79352600 0.20647400 0.29352600\nZn 0.79352600 0.20647400 0.70647400\nZn 0.79352600 0.29352600 0.20647400\nZn 0.79352600 0.29352600 0.79352600\nZn 0.79352600 0.70647400 0.20647400\nZn 0.79352600 0.70647400 0.79352600\nZn 0.79352600 0.79352600 0.29352600\nZn 0.79352600 0.79352600 0.70647400\nO 0.25000000 0.25000000 0.25000000\nO 0.25000000 0.25000000 0.75000000\nO 0.25000000 0.75000000 0.25000000\nO 0.25000000 0.75000000 0.75000000\nO 0.75000000 0.25000000 0.25000000\nO 0.75000000 0.25000000 0.75000000\nO 0.75000000 0.75000000 0.25000000\nO 0.75000000 0.75000000 0.75000000\nO 0.13385000 0.21951000 0.28049000\nO 0.13385000 0.21951000 0.71951000\nO 0.13385000 0.28049000 0.21951000\nO 0.13385000 0.28049000 0.78049000\nO 0.13385000 0.71951000 0.21951000\nO 0.13385000 0.71951000 0.78049000\nO 0.13385000 0.78049000 0.28049000\nO 0.13385000 0.78049000 0.71951000\nO 0.21951000 0.13385000 0.28049000\nO 0.21951000 0.13385000 0.71951000\nO 0.21951000 0.21951000 0.36615000\nO 0.21951000 0.21951000 0.63385000\nO 0.21951000 0.28049000 0.13385000\nO 0.21951000 0.28049000 0.86615000\nO 0.21951000 0.36615000 0.21951000\nO 0.21951000 0.36615000 0.78049000\nO 0.21951000 0.63385000 0.21951000\nO 0.21951000 0.63385000 0.78049000\nO 0.21951000 0.71951000 0.13385000\nO 0.21951000 0.71951000 0.86615000\nO 0.21951000 0.78049000 0.36615000\nO 0.21951000 0.78049000 0.63385000\nO 0.21951000 0.86615000 0.28049000\nO 0.21951000 0.86615000 0.71951000\nO 0.28049000 0.13385000 0.21951000\nO 0.28049000 0.13385000 0.78049000\nO 0.28049000 0.21951000 0.13385000\nO 0.28049000 0.21951000 0.86615000\nO 0.28049000 0.28049000 0.36615000\nO 0.28049000 0.28049000 0.63385000\nO 0.28049000 0.36615000 0.28049000\nO 0.28049000 0.36615000 0.71951000\nO 0.28049000 0.63385000 0.28049000\nO 0.28049000 0.63385000 0.71951000\nO 0.28049000 0.71951000 0.36615000\nO 0.28049000 0.71951000 0.63385000\nO 0.28049000 0.78049000 0.13385000\nO 0.28049000 0.78049000 0.86615000\nO 0.28049000 0.86615000 0.21951000\nO 0.28049000 0.86615000 0.78049000\nO 0.36615000 0.21951000 0.21951000\nO 0.36615000 0.21951000 0.78049000\nO 0.36615000 0.28049000 0.28049000\nO 0.36615000 0.28049000 0.71951000\nO 0.36615000 0.71951000 0.28049000\nO 0.36615000 0.71951000 0.71951000\nO 0.36615000 0.78049000 0.21951000\nO 0.36615000 0.78049000 0.78049000\nO 0.63385000 0.21951000 0.21951000\nO 0.63385000 0.21951000 0.78049000\nO 0.63385000 0.28049000 0.28049000\nO 0.63385000 0.28049000 0.71951000\nO 0.63385000 0.71951000 0.28049000\nO 0.63385000 0.71951000 0.71951000\nO 0.63385000 0.78049000 0.21951000\nO 0.63385000 0.78049000 0.78049000\nO 0.71951000 0.13385000 0.21951000\nO 0.71951000 0.13385000 0.78049000\nO 0.71951000 0.21951000 0.13385000\nO 0.71951000 0.21951000 0.86615000\nO 0.71951000 0.28049000 0.36615000\nO 0.71951000 0.28049000 0.63385000\nO 0.71951000 0.36615000 0.28049000\nO 0.71951000 0.36615000 0.71951000\nO 0.71951000 0.63385000 0.28049000\nO 0.71951000 0.63385000 0.71951000\nO 0.71951000 0.71951000 0.36615000\nO 0.71951000 0.71951000 0.63385000\nO 0.71951000 0.78049000 0.13385000\nO 0.71951000 0.78049000 0.86615000\nO 0.71951000 0.86615000 0.21951000\nO 0.71951000 0.86615000 0.78049000\nO 0.78049000 0.13385000 0.28049000\nO 0.78049000 0.13385000 0.71951000\nO 0.78049000 0.21951000 0.36615000\nO 0.78049000 0.21951000 0.63385000\nO 0.78049000 0.28049000 0.13385000\nO 0.78049000 0.28049000 0.86615000\nO 0.78049000 0.36615000 0.21951000\nO 0.78049000 0.36615000 0.78049000\nO 0.78049000 0.63385000 0.21951000\nO 0.78049000 0.63385000 0.78049000\nO 0.78049000 0.71951000 0.13385000\nO 0.78049000 0.71951000 0.86615000\nO 0.78049000 0.78049000 0.36615000\nO 0.78049000 0.78049000 0.63385000\nO 0.78049000 0.86615000 0.28049000\nO 0.78049000 0.86615000 0.71951000\nO 0.86615000 0.21951000 0.28049000\nO 0.86615000 0.21951000 0.71951000\nO 0.86615000 0.28049000 0.21951000\nO 0.86615000 0.28049000 0.78049000\nO 0.86615000 0.71951000 0.21951000\nO 0.86615000 0.71951000 0.78049000\nO 0.86615000 0.78049000 0.28049000\nO 0.86615000 0.78049000 0.71951000\nC 0.11148000 0.25000000 0.25000000\nC 0.11148000 0.25000000 0.75000000\nC 0.11148000 0.75000000 0.25000000\nC 0.11148000 0.75000000 0.75000000\nC 0.25000000 0.11148000 0.25000000\nC 0.25000000 0.11148000 0.75000000\nC 0.25000000 0.25000000 0.11148000\nC 0.25000000 0.25000000 0.38852000\nC 0.25000000 0.25000000 0.61148000\nC 0.25000000 0.25000000 0.88852000\nC 0.25000000 0.38852000 0.25000000\nC 0.25000000 0.38852000 0.75000000\nC 0.25000000 0.61148000 0.25000000\nC 0.25000000 0.61148000 0.75000000\nC 0.25000000 0.75000000 0.11148000\nC 0.25000000 0.75000000 0.38852000\nC 0.25000000 0.75000000 0.61148000\nC 0.25000000 0.75000000 0.88852000\nC 0.25000000 0.88852000 0.25000000\nC 0.25000000 0.88852000 0.75000000\nC 0.38852000 0.25000000 0.25000000\nC 0.38852000 0.25000000 0.75000000\nC 0.38852000 0.75000000 0.25000000\nC 0.38852000 0.75000000 0.75000000\nC 0.61148000 0.25000000 0.25000000\nC 0.61148000 0.25000000 0.75000000\nC 0.61148000 0.75000000 0.25000000\nC 0.61148000 0.75000000 0.75000000\nC 0.75000000 0.11148000 0.25000000\nC 0.75000000 0.11148000 0.75000000\nC 0.75000000 0.25000000 0.11148000\nC 0.75000000 0.25000000 0.38852000\nC 0.75000000 0.25000000 0.61148000\nC 0.75000000 0.25000000 0.88852000\nC 0.75000000 0.38852000 0.25000000\nC 0.75000000 0.38852000 0.75000000\nC 0.75000000 0.61148000 0.25000000\nC 0.75000000 0.61148000 0.75000000\nC 0.75000000 0.75000000 0.11148000\nC 0.75000000 0.75000000 0.38852000\nC 0.75000000 0.75000000 0.61148000\nC 0.75000000 0.75000000 0.88852000\nC 0.75000000 0.88852000 0.25000000\nC 0.75000000 0.88852000 0.75000000\nC 0.88852000 0.25000000 0.25000000\nC 0.88852000 0.25000000 0.75000000\nC 0.88852000 0.75000000 0.25000000\nC 0.88852000 0.75000000 0.75000000\nC 0.05365000 0.25000000 0.25000000\nC 0.05365000 0.25000000 0.75000000\nC 0.05365000 0.75000000 0.25000000\nC 0.05365000 0.75000000 0.75000000\nC 0.25000000 0.05365000 0.25000000\nC 0.25000000 0.05365000 0.75000000\nC 0.25000000 0.25000000 0.05365000\nC 0.25000000 0.25000000 0.44635000\nC 0.25000000 0.25000000 0.55365000\nC 0.25000000 0.25000000 0.94635000\nC 0.25000000 0.44635000 0.25000000\nC 0.25000000 0.44635000 0.75000000\nC 0.25000000 0.55365000 0.25000000\nC 0.25000000 0.55365000 0.75000000\nC 0.25000000 0.75000000 0.05365000\nC 0.25000000 0.75000000 0.44635000\nC 0.25000000 0.75000000 0.55365000\nC 0.25000000 0.75000000 0.94635000\nC 0.25000000 0.94635000 0.25000000\nC 0.25000000 0.94635000 0.75000000\nC 0.44635000 0.25000000 0.25000000\nC 0.44635000 0.25000000 0.75000000\nC 0.44635000 0.75000000 0.25000000\nC 0.44635000 0.75000000 0.75000000\nC 0.55365000 0.25000000 0.25000000\nC 0.55365000 0.25000000 0.75000000\nC 0.55365000 0.75000000 0.25000000\nC 0.55365000 0.75000000 0.75000000\nC 0.75000000 0.05365000 0.25000000\nC 0.75000000 0.05365000 0.75000000\nC 0.75000000 0.25000000 0.05365000\nC 0.75000000 0.25000000 0.44635000\nC 0.75000000 0.25000000 0.55365000\nC 0.75000000 0.25000000 0.94635000\nC 0.75000000 0.44635000 0.25000000\nC 0.75000000 0.44635000 0.75000000\nC 0.75000000 0.55365000 0.25000000\nC 0.75000000 0.55365000 0.75000000\nC 0.75000000 0.75000000 0.05365000\nC 0.75000000 0.75000000 0.44635000\nC 0.75000000 0.75000000 0.55365000\nC 0.75000000 0.75000000 0.94635000\nC 0.75000000 0.94635000 0.25000000\nC 0.75000000 0.94635000 0.75000000\nC 0.94635000 0.25000000 0.25000000\nC 0.94635000 0.25000000 0.75000000\nC 0.94635000 0.75000000 0.25000000\nC 0.94635000 0.75000000 0.75000000\nC 0.02653000 0.21787000 0.28213000\nC 0.02653000 0.21787000 0.71787000\nC 0.02653000 0.28213000 0.21787000\nC 0.02653000 0.28213000 0.78213000\nC 0.02653000 0.71787000 0.21787000\nC 0.02653000 0.71787000 0.78213000\nC 0.02653000 0.78213000 0.28213000\nC 0.02653000 0.78213000 0.71787000\nC 0.21787000 0.02653000 0.28213000\nC 0.21787000 0.02653000 0.71787000\nC 0.21787000 0.21787000 0.47347000\nC 0.21787000 0.21787000 0.52653000\nC 0.21787000 0.28213000 0.02653000\nC 0.21787000 0.28213000 0.97347000\nC 0.21787000 0.47347000 0.21787000\nC 0.21787000 0.47347000 0.78213000\nC 0.21787000 0.52653000 0.21787000\nC 0.21787000 0.52653000 0.78213000\nC 0.21787000 0.71787000 0.02653000\nC 0.21787000 0.71787000 0.97347000\nC 0.21787000 0.78213000 0.47347000\nC 0.21787000 0.78213000 0.52653000\nC 0.21787000 0.97347000 0.28213000\nC 0.21787000 0.97347000 0.71787000\nC 0.28213000 0.02653000 0.21787000\nC 0.28213000 0.02653000 0.78213000\nC 0.28213000 0.21787000 0.02653000\nC 0.28213000 0.21787000 0.97347000\nC 0.28213000 0.28213000 0.47347000\nC 0.28213000 0.28213000 0.52653000\nC 0.28213000 0.47347000 0.28213000\nC 0.28213000 0.47347000 0.71787000\nC 0.28213000 0.52653000 0.28213000\nC 0.28213000 0.52653000 0.71787000\nC 0.28213000 0.71787000 0.47347000\nC 0.28213000 0.71787000 0.52653000\nC 0.28213000 0.78213000 0.02653000\nC 0.28213000 0.78213000 0.97347000\nC 0.28213000 0.97347000 0.21787000\nC 0.28213000 0.97347000 0.78213000\nC 0.47347000 0.21787000 0.21787000\nC 0.47347000 0.21787000 0.78213000\nC 0.47347000 0.28213000 0.28213000\nC 0.47347000 0.28213000 0.71787000\nC 0.47347000 0.71787000 0.28213000\nC 0.47347000 0.71787000 0.71787000\nC 0.47347000 0.78213000 0.21787000\nC 0.47347000 0.78213000 0.78213000\nC 0.52653000 0.21787000 0.21787000\nC 0.52653000 0.21787000 0.78213000\nC 0.52653000 0.28213000 0.28213000\nC 0.52653000 0.28213000 0.71787000\nC 0.52653000 0.71787000 0.28213000\nC 0.52653000 0.71787000 0.71787000\nC 0.52653000 0.78213000 0.21787000\nC 0.52653000 0.78213000 0.78213000\nC 0.71787000 0.02653000 0.21787000\nC 0.71787000 0.02653000 0.78213000\nC 0.71787000 0.21787000 0.02653000\nC 0.71787000 0.21787000 0.97347000\nC 0.71787000 0.28213000 0.47347000\nC 0.71787000 0.28213000 0.52653000\nC 0.71787000 0.47347000 0.28213000\nC 0.71787000 0.47347000 0.71787000\nC 0.71787000 0.52653000 0.28213000\nC 0.71787000 0.52653000 0.71787000\nC 0.71787000 0.71787000 0.47347000\nC 0.71787000 0.71787000 0.52653000\nC 0.71787000 0.78213000 0.02653000\nC 0.71787000 0.78213000 0.97347000\nC 0.71787000 0.97347000 0.21787000\nC 0.71787000 0.97347000 0.78213000\nC 0.78213000 0.02653000 0.28213000\nC 0.78213000 0.02653000 0.71787000\nC 0.78213000 0.21787000 0.47347000\nC 0.78213000 0.21787000 0.52653000\nC 0.78213000 0.28213000 0.02653000\nC 0.78213000 0.28213000 0.97347000\nC 0.78213000 0.47347000 0.21787000\nC 0.78213000 0.47347000 0.78213000\nC 0.78213000 0.52653000 0.21787000\nC 0.78213000 0.52653000 0.78213000\nC 0.78213000 0.71787000 0.02653000\nC 0.78213000 0.71787000 0.97347000\nC 0.78213000 0.78213000 0.47347000\nC 0.78213000 0.78213000 0.52653000\nC 0.78213000 0.97347000 0.28213000\nC 0.78213000 0.97347000 0.71787000\nC 0.97347000 0.21787000 0.28213000\nC 0.97347000 0.21787000 0.71787000\nC 0.97347000 0.28213000 0.21787000\nC 0.97347000 0.28213000 0.78213000\nC 0.97347000 0.71787000 0.21787000\nC 0.97347000 0.71787000 0.78213000\nC 0.97347000 0.78213000 0.28213000\nC 0.97347000 0.78213000 0.71787000\nH 0.04430000 0.19570000 0.30430000\nH 0.04430000 0.19570000 0.69570000\nH 0.04430000 0.30430000 0.19570000\nH 0.04430000 0.30430000 0.80430000\nH 0.04430000 0.69570000 0.19570000\nH 0.04430000 0.69570000 0.80430000\nH 0.04430000 0.80430000 0.30430000\nH 0.04430000 0.80430000 0.69570000\nH 0.19570000 0.04430000 0.30430000\nH 0.19570000 0.04430000 0.69570000\nH 0.19570000 0.19570000 0.45570000\nH 0.19570000 0.19570000 0.54430000\nH 0.19570000 0.30430000 0.04430000\nH 0.19570000 0.30430000 0.95570000\nH 0.19570000 0.45570000 0.19570000\nH 0.19570000 0.45570000 0.80430000\nH 0.19570000 0.54430000 0.19570000\nH 0.19570000 0.54430000 0.80430000\nH 0.19570000 0.69570000 0.04430000\nH 0.19570000 0.69570000 0.95570000\nH 0.19570000 0.80430000 0.45570000\nH 0.19570000 0.80430000 0.54430000\nH 0.19570000 0.95570000 0.30430000\nH 0.19570000 0.95570000 0.69570000\nH 0.30430000 0.04430000 0.19570000\nH 0.30430000 0.04430000 0.80430000\nH 0.30430000 0.19570000 0.04430000\nH 0.30430000 0.19570000 0.95570000\nH 0.30430000 0.30430000 0.45570000\nH 0.30430000 0.30430000 0.54430000\nH 0.30430000 0.45570000 0.30430000\nH 0.30430000 0.45570000 0.69570000\nH 0.30430000 0.54430000 0.30430000\nH 0.30430000 0.54430000 0.69570000\nH 0.30430000 0.69570000 0.45570000\nH 0.30430000 0.69570000 0.54430000\nH 0.30430000 0.80430000 0.04430000\nH 0.30430000 0.80430000 0.95570000\nH 0.30430000 0.95570000 0.19570000\nH 0.30430000 0.95570000 0.80430000\nH 0.45570000 0.19570000 0.19570000\nH 0.45570000 0.19570000 0.80430000\nH 0.45570000 0.30430000 0.30430000\nH 0.45570000 0.30430000 0.69570000\nH 0.45570000 0.69570000 0.30430000\nH 0.45570000 0.69570000 0.69570000\nH 0.45570000 0.80430000 0.19570000\nH 0.45570000 0.80430000 0.80430000\nH 0.54430000 0.19570000 0.19570000\nH 0.54430000 0.19570000 0.80430000\nH 0.54430000 0.30430000 0.30430000\nH 0.54430000 0.30430000 0.69570000\nH 0.54430000 0.69570000 0.30430000\nH 0.54430000 0.69570000 0.69570000\nH 0.54430000 0.80430000 0.19570000\nH 0.54430000 0.80430000 0.80430000\nH 0.69570000 0.04430000 0.19570000\nH 0.69570000 0.04430000 0.80430000\nH 0.69570000 0.19570000 0.04430000\nH 0.69570000 0.19570000 0.95570000\nH 0.69570000 0.30430000 0.45570000\nH 0.69570000 0.30430000 0.54430000\nH 0.69570000 0.45570000 0.30430000\nH 0.69570000 0.45570000 0.69570000\nH 0.69570000 0.54430000 0.30430000\nH 0.69570000 0.54430000 0.69570000\nH 0.69570000 0.69570000 0.45570000\nH 0.69570000 0.69570000 0.54430000\nH 0.69570000 0.80430000 0.04430000\nH 0.69570000 0.80430000 0.95570000\nH 0.69570000 0.95570000 0.19570000\nH 0.69570000 0.95570000 0.80430000\nH 0.80430000 0.04430000 0.30430000\nH 0.80430000 0.04430000 0.69570000\nH 0.80430000 0.19570000 0.45570000\nH 0.80430000 0.19570000 0.54430000\nH 0.80430000 0.30430000 0.04430000\nH 0.80430000 0.30430000 0.95570000\nH 0.80430000 0.45570000 0.19570000\nH 0.80430000 0.45570000 0.80430000\nH 0.80430000 0.54430000 0.19570000\nH 0.80430000 0.54430000 0.80430000\nH 0.80430000 0.69570000 0.04430000\nH 0.80430000 0.69570000 0.95570000\nH 0.80430000 0.80430000 0.45570000\nH 0.80430000 0.80430000 0.54430000\nH 0.80430000 0.95570000 0.30430000\nH 0.80430000 0.95570000 0.69570000\nH 0.95570000 0.19570000 0.30430000\nH 0.95570000 0.19570000 0.69570000\nH 0.95570000 0.30430000 0.19570000\nH 0.95570000 0.30430000 0.80430000\nH 0.95570000 0.69570000 0.19570000\nH 0.95570000 0.69570000 0.80430000\nH 0.95570000 0.80430000 0.30430000\nH 0.95570000 0.80430000 0.69570000\n" } ], "options": [ { "label": "A", "value": "2.96", "unit": "degree" }, { "label": "B", "value": "3.42", "unit": "degree" }, { "label": "C", "value": "4.84", "unit": "degree" }, { "label": "D", "value": "5.92", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FRET-1EHZ", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1EHZ (yeast tRNA-Phe), copied unchanged. Model a FRET donor as a point at atom C1' of nucleotide A76 and an acceptor as a point at atom C1' of nucleotide A35. Assume a Förster radius R0 = 6.00 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针；R0 为题设值；不代表真实染料位置。", "inputs": [ { "name": "1EHZ-chainA.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 OP3 G A 1 50.193 51.190 50.534 1.00 99.85 O\nATOM 2 P G A 1 50.626 49.730 50.573 1.00100.19 P\nATOM 3 OP1 G A 1 49.854 48.893 49.562 1.00100.19 O\nATOM 4 OP2 G A 1 52.137 49.542 50.511 1.00 99.21 O\nATOM 5 O5' G A 1 50.161 49.136 52.023 1.00 99.82 O\nATOM 6 C5' G A 1 50.216 49.948 53.210 1.00 98.63 C\nATOM 7 C4' G A 1 50.968 49.231 54.309 1.00 97.84 C\nATOM 8 O4' G A 1 50.450 47.888 54.472 1.00 97.10 O\nATOM 9 C3' G A 1 52.454 49.030 54.074 1.00 98.07 C\nATOM 10 O3' G A 1 53.203 50.177 54.425 1.00 99.39 O\nATOM 11 C2' G A 1 52.781 47.831 54.957 1.00 96.96 C\nATOM 12 O2' G A 1 53.018 48.156 56.313 1.00 96.77 O\nATOM 13 C1' G A 1 51.502 47.007 54.836 1.00 95.70 C\nATOM 14 N9 G A 1 51.628 45.992 53.798 1.00 93.67 N\nATOM 15 C8 G A 1 51.064 46.007 52.547 1.00 92.60 C\nATOM 16 N7 G A 1 51.379 44.966 51.831 1.00 91.19 N\nATOM 17 C5 G A 1 52.197 44.218 52.658 1.00 91.47 C\nATOM 18 C6 G A 1 52.848 42.992 52.425 1.00 90.68 C\nATOM 19 O6 G A 1 52.826 42.291 51.404 1.00 90.38 O\nATOM 20 N1 G A 1 53.588 42.588 53.534 1.00 90.71 N\nATOM 21 C2 G A 1 53.685 43.282 54.716 1.00 91.21 C\nATOM 22 N2 G A 1 54.452 42.733 55.671 1.00 91.23 N\nATOM 23 N3 G A 1 53.077 44.429 54.946 1.00 91.92 N\nATOM 24 C4 G A 1 52.356 44.836 53.879 1.00 92.62 C\nATOM 25 P C A 2 54.635 50.420 53.741 1.00100.19 P\nATOM 26 OP1 C A 2 55.145 51.726 54.238 1.00100.19 O\nATOM 27 OP2 C A 2 54.465 50.204 52.269 1.00100.19 O\nATOM 28 O5' C A 2 55.563 49.261 54.342 1.00 98.27 O\nATOM 29 C5' C A 2 55.925 49.246 55.742 1.00 95.40 C\nATOM 30 C4' C A 2 56.836 48.075 56.049 1.00 93.33 C\nATOM 31 O4' C A 2 56.122 46.828 55.830 1.00 92.18 O\nATOM 32 C3' C A 2 58.090 47.947 55.197 1.00 92.75 C\nATOM 33 O3' C A 2 59.174 48.753 55.651 1.00 92.89 O\nATOM 34 C2' C A 2 58.416 46.463 55.298 1.00 91.81 C\nATOM 35 O2' C A 2 59.140 46.136 56.466 1.00 91.36 O\nATOM 36 C1' C A 2 57.022 45.836 55.356 1.00 90.59 C\nATOM 37 N1 C A 2 56.570 45.364 54.029 1.00 88.84 N\nATOM 38 C2 C A 2 57.094 44.157 53.520 1.00 88.64 C\nATOM 39 O2 C A 2 57.921 43.516 54.198 1.00 88.97 O\nATOM 40 N3 C A 2 56.686 43.721 52.301 1.00 87.36 N\nATOM 41 C4 C A 2 55.802 44.437 51.597 1.00 87.11 C\nATOM 42 N4 C A 2 55.430 43.972 50.397 1.00 86.30 N\nATOM 43 C5 C A 2 55.259 45.660 52.089 1.00 86.87 C\nATOM 44 C6 C A 2 55.663 46.080 53.296 1.00 88.01 C\nATOM 45 P G A 3 60.184 49.419 54.574 1.00 92.31 P\nATOM 46 OP1 G A 3 61.015 50.422 55.295 1.00 92.97 O\nATOM 47 OP2 G A 3 59.371 49.857 53.404 1.00 91.56 O\nATOM 48 O5' G A 3 61.137 48.219 54.105 1.00 88.57 O\nATOM 49 C5' G A 3 62.175 47.724 54.969 1.00 83.44 C\nATOM 50 C4' G A 3 62.769 46.443 54.422 1.00 79.87 C\nATOM 51 O4' G A 3 61.734 45.427 54.299 1.00 78.36 O\nATOM 52 C3' G A 3 63.405 46.499 53.040 1.00 78.97 C\nATOM 53 O3' G A 3 64.741 47.029 53.060 1.00 79.76 O\nATOM 54 C2' G A 3 63.359 45.032 52.608 1.00 77.19 C\nATOM 55 O2' G A 3 64.411 44.256 53.155 1.00 77.80 O\nATOM 56 C1' G A 3 62.018 44.572 53.194 1.00 73.98 C\nATOM 57 N9 G A 3 60.934 44.675 52.202 1.00 68.20 N\nATOM 58 C8 G A 3 60.024 45.702 52.050 1.00 65.03 C\nATOM 59 N7 G A 3 59.252 45.556 51.003 1.00 62.99 N\nATOM 60 C5 G A 3 59.655 44.348 50.447 1.00 59.95 C\nATOM 61 C6 G A 3 59.189 43.675 49.292 1.00 55.65 C\nATOM 62 O6 G A 3 58.287 44.013 48.522 1.00 53.32 O\nATOM 63 N1 G A 3 59.893 42.491 49.072 1.00 54.00 N\nATOM 64 C2 G A 3 60.906 42.006 49.876 1.00 55.46 C\nATOM 65 N2 G A 3 61.512 40.873 49.479 1.00 48.16 N\nATOM 66 N3 G A 3 61.312 42.605 50.983 1.00 56.69 N\nATOM 67 C4 G A 3 60.666 43.774 51.193 1.00 61.76 C\nATOM 68 P G A 4 65.295 47.868 51.793 1.00 79.34 P\nATOM 69 OP1 G A 4 66.538 48.562 52.246 1.00 80.87 O\nATOM 70 OP2 G A 4 64.193 48.679 51.209 1.00 79.00 O\nATOM 71 O5' G A 4 65.720 46.752 50.724 1.00 75.17 O\nATOM 72 C5' G A 4 66.789 45.843 51.019 1.00 68.95 C\nATOM 73 C4' G A 4 66.749 44.634 50.114 1.00 65.13 C\nATOM 74 O4' G A 4 65.484 43.939 50.258 1.00 61.83 O\nATOM 75 C3' G A 4 66.881 44.840 48.611 1.00 62.79 C\nATOM 76 O3' G A 4 68.230 44.977 48.176 1.00 61.75 O\nATOM 77 C2' G A 4 66.318 43.538 48.064 1.00 60.58 C\nATOM 78 O2' G A 4 67.283 42.514 48.122 1.00 59.59 O\nATOM 79 C1' G A 4 65.192 43.241 49.051 1.00 58.29 C\nATOM 80 N9 G A 4 63.923 43.716 48.500 1.00 53.36 N\nATOM 81 C8 G A 4 63.204 44.843 48.842 1.00 49.19 C\nATOM 82 N7 G A 4 62.140 45.013 48.107 1.00 46.88 N\nATOM 83 C5 G A 4 62.144 43.926 47.243 1.00 45.95 C\nATOM 84 C6 G A 4 61.246 43.573 46.206 1.00 43.95 C\nATOM 85 O6 G A 4 60.182 44.136 45.874 1.00 42.46 O\nATOM 86 N1 G A 4 61.672 42.428 45.540 1.00 40.34 N\nATOM 87 C2 G A 4 62.788 41.686 45.867 1.00 42.60 C\nATOM 88 N2 G A 4 63.034 40.588 45.135 1.00 38.91 N\nATOM 89 N3 G A 4 63.612 41.994 46.850 1.00 44.40 N\nATOM 90 C4 G A 4 63.239 43.117 47.480 1.00 48.65 C\nATOM 91 P A A 5 68.530 45.722 46.789 1.00 59.03 P\nATOM 92 OP1 A A 5 69.991 45.842 46.548 1.00 60.84 O\nATOM 93 OP2 A A 5 67.685 46.959 46.834 1.00 60.64 O\nATOM 94 O5' A A 5 67.957 44.735 45.675 1.00 57.14 O\nATOM 95 C5' A A 5 68.648 43.529 45.323 1.00 53.41 C\nATOM 96 C4' A A 5 67.927 42.844 44.191 1.00 50.63 C\nATOM 97 O4' A A 5 66.589 42.480 44.646 1.00 48.70 O\nATOM 98 C3' A A 5 67.665 43.715 42.964 1.00 50.77 C\nATOM 99 O3' A A 5 68.747 43.769 42.051 1.00 52.86 O\nATOM 100 C2' A A 5 66.455 43.024 42.355 1.00 48.94 C\nATOM 101 O2' A A 5 66.864 41.798 41.731 1.00 48.54 O\nATOM 102 C1' A A 5 65.646 42.719 43.615 1.00 44.50 C\nATOM 103 N9 A A 5 64.779 43.843 44.021 1.00 42.01 N\nATOM 104 C8 A A 5 64.938 44.803 45.016 1.00 39.75 C\nATOM 105 N7 A A 5 63.925 45.649 45.113 1.00 41.58 N\nATOM 106 C5 A A 5 63.049 45.220 44.115 1.00 38.26 C\nATOM 107 C6 A A 5 61.796 45.688 43.683 1.00 35.83 C\nATOM 108 N6 A A 5 61.110 46.688 44.232 1.00 32.66 N\nATOM 109 N1 A A 5 61.233 45.057 42.644 1.00 35.14 N\nATOM 110 C2 A A 5 61.870 44.017 42.074 1.00 38.97 C\nATOM 111 N3 A A 5 63.024 43.467 42.399 1.00 36.02 N\nATOM 112 C4 A A 5 63.571 44.119 43.437 1.00 39.04 C\nATOM 113 P U A 6 69.150 45.179 41.392 1.00 55.09 P\nATOM 114 OP1 U A 6 70.511 44.926 40.836 1.00 56.37 O\nATOM 115 OP2 U A 6 68.953 46.283 42.381 1.00 51.00 O\nATOM 116 O5' U A 6 68.119 45.358 40.184 1.00 50.38 O\nATOM 117 C5' U A 6 67.912 44.271 39.258 1.00 48.10 C\nATOM 118 C4' U A 6 66.579 44.400 38.565 1.00 47.17 C\nATOM 119 O4' U A 6 65.486 44.324 39.513 1.00 46.61 O\nATOM 120 C3' U A 6 66.344 45.708 37.850 1.00 45.27 C\nATOM 121 O3' U A 6 66.964 45.696 36.590 1.00 45.77 O\nATOM 122 C2' U A 6 64.833 45.733 37.727 1.00 45.88 C\nATOM 123 O2' U A 6 64.431 44.864 36.684 1.00 44.33 O\nATOM 124 C1' U A 6 64.413 45.113 39.057 1.00 41.32 C\nATOM 125 N1 U A 6 64.065 46.111 40.079 1.00 39.88 N\nATOM 126 C2 U A 6 62.798 46.658 39.977 1.00 36.06 C\nATOM 127 O2 U A 6 62.021 46.333 39.099 1.00 38.25 O\nATOM 128 N3 U A 6 62.487 47.582 40.924 1.00 34.15 N\nATOM 129 C4 U A 6 63.272 48.002 41.975 1.00 37.36 C\nATOM 130 O4 U A 6 62.822 48.829 42.752 1.00 39.30 O\nATOM 131 C5 U A 6 64.583 47.395 42.032 1.00 39.23 C\nATOM 132 C6 U A 6 64.926 46.497 41.084 1.00 35.72 C\nATOM 133 P U A 7 67.463 47.074 35.969 1.00 44.37 P\nATOM 134 OP1 U A 7 68.318 46.756 34.822 1.00 48.09 O\nATOM 135 OP2 U A 7 67.945 47.948 37.077 1.00 45.68 O\nATOM 136 O5' U A 7 66.104 47.724 35.455 1.00 40.88 O\nATOM 137 C5' U A 7 65.285 47.024 34.459 1.00 37.89 C\nATOM 138 C4' U A 7 64.055 47.852 34.101 1.00 35.74 C\nATOM 139 O4' U A 7 63.297 48.107 35.326 1.00 38.13 O\nATOM 140 C3' U A 7 64.317 49.197 33.459 1.00 36.87 C\nATOM 141 O3' U A 7 63.402 49.394 32.378 1.00 37.45 O\nATOM 142 C2' U A 7 64.097 50.171 34.624 1.00 36.55 C\nATOM 143 O2' U A 7 63.595 51.417 34.246 1.00 35.54 O\nATOM 144 C1' U A 7 63.015 49.475 35.442 1.00 37.23 C\nATOM 145 N1 U A 7 63.056 49.858 36.864 1.00 36.91 N\nATOM 146 C2 U A 7 62.011 50.628 37.343 1.00 34.52 C\nATOM 147 O2 U A 7 61.087 50.966 36.653 1.00 34.65 O\nATOM 148 N3 U A 7 62.112 50.993 38.659 1.00 37.03 N\nATOM 149 C4 U A 7 63.131 50.684 39.541 1.00 40.15 C\nATOM 150 O4 U A 7 63.105 51.143 40.699 1.00 36.62 O\nATOM 151 C5 U A 7 64.179 49.865 38.971 1.00 36.52 C\nATOM 152 C6 U A 7 64.106 49.490 37.691 1.00 36.25 C\nATOM 153 P U A 8 63.884 49.282 30.858 1.00 36.77 P\nATOM 154 OP1 U A 8 62.852 49.899 29.952 1.00 38.95 O\nATOM 155 OP2 U A 8 64.442 47.955 30.547 1.00 38.70 O\nATOM 156 O5' U A 8 65.171 50.254 30.733 1.00 35.95 O\nATOM 157 C5' U A 8 64.994 51.676 30.500 1.00 33.53 C\nATOM 158 C4' U A 8 66.105 52.236 29.628 1.00 34.33 C\nATOM 159 O4' U A 8 67.428 52.119 30.261 1.00 31.81 O\nATOM 160 C3' U A 8 66.269 51.519 28.297 1.00 30.21 C\nATOM 161 O3' U A 8 65.321 51.887 27.314 1.00 32.41 O\nATOM 162 C2' U A 8 67.685 51.906 27.900 1.00 31.37 C\nATOM 163 O2' U A 8 67.743 53.224 27.433 1.00 27.02 O\nATOM 164 C1' U A 8 68.407 51.830 29.255 1.00 30.28 C\nATOM 165 N1 U A 8 68.914 50.469 29.501 1.00 28.11 N\nATOM 166 C2 U A 8 70.125 50.078 28.931 1.00 29.25 C\nATOM 167 O2 U A 8 70.835 50.819 28.278 1.00 27.81 O\nATOM 168 N3 U A 8 70.481 48.778 29.170 1.00 25.94 N\nATOM 169 C4 U A 8 69.808 47.856 29.922 1.00 27.37 C\nATOM 170 O4 U A 8 70.215 46.704 29.963 1.00 32.58 O\nATOM 171 C5 U A 8 68.612 48.328 30.490 1.00 29.58 C\nATOM 172 C6 U A 8 68.214 49.592 30.265 1.00 30.40 C\nATOM 173 P A A 9 64.755 50.731 26.311 1.00 32.05 P\nATOM 174 OP1 A A 9 63.287 50.736 26.312 1.00 36.52 O\nATOM 175 OP2 A A 9 65.447 49.415 26.519 1.00 31.33 O\nATOM 176 O5' A A 9 65.221 51.270 24.948 1.00 28.22 O\nATOM 177 C5' A A 9 64.646 52.433 24.369 1.00 32.91 C\nATOM 178 C4' A A 9 64.531 52.215 22.904 1.00 32.49 C\nATOM 179 O4' A A 9 65.887 52.090 22.406 1.00 35.09 O\nATOM 180 C3' A A 9 63.820 50.923 22.466 1.00 34.41 C\nATOM 181 O3' A A 9 63.140 51.180 21.236 1.00 36.11 O\nATOM 182 C2' A A 9 64.979 49.997 22.155 1.00 32.37 C\nATOM 183 O2' A A 9 64.686 49.016 21.194 1.00 35.87 O\nATOM 184 C1' A A 9 65.985 50.969 21.571 1.00 28.79 C\nATOM 185 N9 A A 9 67.376 50.497 21.585 1.00 23.84 N\nATOM 186 C8 A A 9 67.851 49.356 22.159 1.00 25.84 C\nATOM 187 N7 A A 9 69.149 49.195 22.010 1.00 26.83 N\nATOM 188 C5 A A 9 69.527 50.298 21.288 1.00 23.87 C\nATOM 189 C6 A A 9 70.730 50.663 20.793 1.00 30.26 C\nATOM 190 N6 A A 9 71.797 49.922 20.994 1.00 30.95 N\nATOM 191 N1 A A 9 70.817 51.794 20.072 1.00 28.29 N\nATOM 192 C2 A A 9 69.701 52.547 19.932 1.00 32.68 C\nATOM 193 N3 A A 9 68.469 52.287 20.369 1.00 25.13 N\nATOM 194 C4 A A 9 68.446 51.117 21.026 1.00 26.68 C\nATOM 219 P C A 11 59.474 46.418 23.818 1.00 50.75 P\nATOM 220 OP1 C A 11 58.367 46.417 24.802 1.00 49.46 O\nATOM 221 OP2 C A 11 60.585 47.425 23.967 1.00 44.94 O\nATOM 222 O5' C A 11 60.064 44.937 23.797 1.00 49.65 O\nATOM 223 C5' C A 11 59.234 43.814 23.447 1.00 49.66 C\nATOM 224 C4' C A 11 60.091 42.608 23.221 1.00 50.13 C\nATOM 225 O4' C A 11 60.886 42.801 22.028 1.00 47.40 O\nATOM 226 C3' C A 11 61.091 42.406 24.335 1.00 52.64 C\nATOM 227 O3' C A 11 60.498 41.644 25.372 1.00 54.31 O\nATOM 228 C2' C A 11 62.252 41.701 23.640 1.00 51.51 C\nATOM 229 O2' C A 11 62.072 40.314 23.587 1.00 53.58 O\nATOM 230 C1' C A 11 62.189 42.294 22.230 1.00 48.88 C\nATOM 231 N1 C A 11 63.145 43.397 21.999 1.00 46.21 N\nATOM 232 C2 C A 11 64.484 43.091 21.738 1.00 45.74 C\nATOM 233 O2 C A 11 64.833 41.895 21.708 1.00 47.49 O\nATOM 234 N3 C A 11 65.365 44.106 21.527 1.00 42.07 N\nATOM 235 C4 C A 11 64.941 45.376 21.555 1.00 42.69 C\nATOM 236 N4 C A 11 65.829 46.353 21.301 1.00 38.00 N\nATOM 237 C5 C A 11 63.586 45.709 21.822 1.00 43.75 C\nATOM 238 C6 C A 11 62.732 44.698 22.035 1.00 45.15 C\nATOM 239 P U A 12 60.976 41.853 26.874 1.00 57.65 P\nATOM 240 OP1 U A 12 60.123 41.039 27.783 1.00 59.26 O\nATOM 241 OP2 U A 12 61.080 43.316 27.117 1.00 59.70 O\nATOM 242 O5' U A 12 62.441 41.244 26.886 1.00 55.93 O\nATOM 243 C5' U A 12 62.652 39.837 26.718 1.00 52.43 C\nATOM 244 C4' U A 12 64.121 39.544 26.594 1.00 48.54 C\nATOM 245 O4' U A 12 64.635 40.154 25.385 1.00 43.89 O\nATOM 246 C3' U A 12 65.015 40.119 27.684 1.00 50.30 C\nATOM 247 O3' U A 12 65.044 39.362 28.898 1.00 48.54 O\nATOM 248 C2' U A 12 66.384 40.159 27.007 1.00 48.05 C\nATOM 249 O2' U A 12 67.072 38.922 27.081 1.00 51.04 O\nATOM 250 C1' U A 12 66.013 40.478 25.565 1.00 47.40 C\nATOM 251 N1 U A 12 66.260 41.889 25.203 1.00 42.96 N\nATOM 252 C2 U A 12 67.565 42.250 24.872 1.00 43.65 C\nATOM 253 O2 U A 12 68.512 41.462 24.914 1.00 41.62 O\nATOM 254 N3 U A 12 67.736 43.577 24.520 1.00 45.49 N\nATOM 255 C4 U A 12 66.755 44.567 24.497 1.00 41.58 C\nATOM 256 O4 U A 12 67.069 45.722 24.203 1.00 41.28 O\nATOM 257 C5 U A 12 65.436 44.114 24.864 1.00 40.07 C\nATOM 258 C6 U A 12 65.241 42.831 25.193 1.00 44.32 C\nATOM 259 P C A 13 65.498 40.095 30.251 1.00 51.82 P\nATOM 260 OP1 C A 13 65.477 39.159 31.399 1.00 52.57 O\nATOM 261 OP2 C A 13 64.709 41.323 30.314 1.00 51.61 O\nATOM 262 O5' C A 13 67.010 40.399 29.846 1.00 48.38 O\nATOM 263 C5' C A 13 67.843 41.283 30.558 1.00 46.61 C\nATOM 264 C4' C A 13 69.102 41.516 29.762 1.00 43.48 C\nATOM 265 O4' C A 13 68.818 42.103 28.459 1.00 41.66 O\nATOM 266 C3' C A 13 70.084 42.477 30.389 1.00 46.01 C\nATOM 267 O3' C A 13 70.867 41.784 31.351 1.00 49.09 O\nATOM 268 C2' C A 13 70.925 42.922 29.204 1.00 42.77 C\nATOM 269 O2' C A 13 71.950 41.978 29.004 1.00 45.11 O\nATOM 270 C1' C A 13 69.909 42.919 28.054 1.00 39.03 C\nATOM 271 N1 C A 13 69.390 44.256 27.668 1.00 36.14 N\nATOM 272 C2 C A 13 70.236 45.162 26.999 1.00 31.39 C\nATOM 273 O2 C A 13 71.429 44.834 26.781 1.00 33.97 O\nATOM 274 N3 C A 13 69.736 46.376 26.604 1.00 30.71 N\nATOM 275 C4 C A 13 68.478 46.702 26.907 1.00 27.53 C\nATOM 276 N4 C A 13 68.050 47.913 26.576 1.00 29.33 N\nATOM 277 C5 C A 13 67.596 45.795 27.581 1.00 30.21 C\nATOM 278 C6 C A 13 68.085 44.602 27.937 1.00 31.74 C\nATOM 279 P A A 14 71.499 42.582 32.585 1.00 52.69 P\nATOM 280 OP1 A A 14 71.592 41.647 33.723 1.00 56.81 O\nATOM 281 OP2 A A 14 70.795 43.877 32.732 1.00 54.35 O\nATOM 282 O5' A A 14 72.996 42.894 32.143 1.00 52.44 O\nATOM 283 C5' A A 14 73.291 44.004 31.337 1.00 44.62 C\nATOM 284 C4' A A 14 74.612 43.815 30.626 1.00 38.21 C\nATOM 285 O4' A A 14 74.372 44.178 29.229 1.00 37.15 O\nATOM 286 C3' A A 14 75.617 44.841 31.120 1.00 39.31 C\nATOM 287 O3' A A 14 76.409 44.373 32.214 1.00 35.14 O\nATOM 288 C2' A A 14 76.410 45.187 29.878 1.00 35.42 C\nATOM 289 O2' A A 14 77.406 44.222 29.562 1.00 37.00 O\nATOM 290 C1' A A 14 75.325 45.147 28.805 1.00 32.12 C\nATOM 291 N9 A A 14 74.639 46.437 28.568 1.00 30.32 N\nATOM 292 C8 A A 14 73.332 46.800 28.850 1.00 28.83 C\nATOM 293 N7 A A 14 73.030 48.029 28.495 1.00 27.89 N\nATOM 294 C5 A A 14 74.205 48.496 27.963 1.00 28.40 C\nATOM 295 C6 A A 14 74.551 49.722 27.451 1.00 28.49 C\nATOM 296 N6 A A 14 73.715 50.778 27.422 1.00 27.62 N\nATOM 297 N1 A A 14 75.820 49.867 26.972 1.00 28.90 N\nATOM 298 C2 A A 14 76.658 48.824 27.058 1.00 26.09 C\nATOM 299 N3 A A 14 76.449 47.633 27.546 1.00 34.21 N\nATOM 300 C4 A A 14 75.194 47.523 27.993 1.00 28.42 C\nATOM 301 P G A 15 76.463 45.227 33.560 1.00 38.35 P\nATOM 302 OP1 G A 15 77.577 44.561 34.373 1.00 36.34 O\nATOM 303 OP2 G A 15 75.020 45.308 34.127 1.00 36.07 O\nATOM 304 O5' G A 15 76.977 46.682 33.179 1.00 34.17 O\nATOM 305 C5' G A 15 78.216 46.873 32.475 1.00 37.95 C\nATOM 306 C4' G A 15 78.274 48.248 31.867 1.00 34.05 C\nATOM 307 O4' G A 15 77.353 48.424 30.762 1.00 36.42 O\nATOM 308 C3' G A 15 77.992 49.400 32.793 1.00 41.25 C\nATOM 309 O3' G A 15 79.176 49.641 33.526 1.00 55.04 O\nATOM 310 C2' G A 15 77.696 50.528 31.803 1.00 37.22 C\nATOM 311 O2' G A 15 78.880 51.102 31.276 1.00 33.49 O\nATOM 312 C1' G A 15 76.941 49.779 30.686 1.00 33.07 C\nATOM 313 N9 G A 15 75.505 49.813 30.961 1.00 30.40 N\nATOM 314 C8 G A 15 74.775 48.836 31.612 1.00 30.39 C\nATOM 315 N7 G A 15 73.537 49.203 31.861 1.00 28.29 N\nATOM 316 C5 G A 15 73.439 50.464 31.298 1.00 27.38 C\nATOM 317 C6 G A 15 72.351 51.383 31.271 1.00 24.88 C\nATOM 318 O6 G A 15 71.261 51.260 31.756 1.00 26.54 O\nATOM 319 N1 G A 15 72.683 52.569 30.607 1.00 23.73 N\nATOM 320 C2 G A 15 73.896 52.858 30.094 1.00 29.75 C\nATOM 321 N2 G A 15 74.047 54.083 29.581 1.00 27.02 N\nATOM 322 N3 G A 15 74.925 52.008 30.089 1.00 28.46 N\nATOM 323 C4 G A 15 74.632 50.842 30.714 1.00 29.28 C\nATOM 364 P G A 18 81.804 57.491 38.803 1.00 53.35 P\nATOM 365 OP1 G A 18 82.773 58.100 39.715 1.00 56.70 O\nATOM 366 OP2 G A 18 80.724 56.638 39.368 1.00 56.95 O\nATOM 367 O5' G A 18 81.038 58.580 37.950 1.00 45.07 O\nATOM 368 C5' G A 18 80.288 58.201 36.778 1.00 37.17 C\nATOM 369 C4' G A 18 80.100 59.412 35.902 1.00 33.24 C\nATOM 370 O4' G A 18 79.417 60.430 36.705 1.00 29.49 O\nATOM 371 C3' G A 18 81.426 60.038 35.456 1.00 29.19 C\nATOM 372 O3' G A 18 81.313 60.691 34.173 1.00 27.98 O\nATOM 373 C2' G A 18 81.638 61.165 36.437 1.00 26.61 C\nATOM 374 O2' G A 18 82.417 62.205 35.773 1.00 31.88 O\nATOM 375 C1' G A 18 80.191 61.615 36.658 1.00 31.24 C\nATOM 376 N9 G A 18 79.893 62.457 37.818 1.00 25.73 N\nATOM 377 C8 G A 18 80.399 62.361 39.094 1.00 29.39 C\nATOM 378 N7 G A 18 79.992 63.332 39.883 1.00 29.66 N\nATOM 379 C5 G A 18 79.165 64.095 39.074 1.00 26.03 C\nATOM 380 C6 G A 18 78.469 65.259 39.359 1.00 29.73 C\nATOM 381 O6 G A 18 78.491 65.889 40.411 1.00 31.10 O\nATOM 382 N1 G A 18 77.698 65.711 38.257 1.00 25.44 N\nATOM 383 C2 G A 18 77.634 65.077 37.076 1.00 25.15 C\nATOM 384 N2 G A 18 76.850 65.605 36.127 1.00 28.06 N\nATOM 385 N3 G A 18 78.312 63.960 36.797 1.00 31.81 N\nATOM 386 C4 G A 18 79.053 63.539 37.817 1.00 27.46 C\nATOM 387 P G A 19 81.705 59.935 32.855 1.00 34.61 P\nATOM 388 OP1 G A 19 80.751 58.780 32.632 1.00 31.49 O\nATOM 389 OP2 G A 19 83.185 59.683 32.792 1.00 35.14 O\nATOM 390 O5' G A 19 81.429 61.065 31.780 1.00 30.92 O\nATOM 391 C5' G A 19 80.053 61.459 31.456 1.00 35.49 C\nATOM 392 C4' G A 19 80.105 62.508 30.407 1.00 32.28 C\nATOM 393 O4' G A 19 80.779 63.631 30.991 1.00 33.92 O\nATOM 394 C3' G A 19 80.907 62.116 29.171 1.00 34.56 C\nATOM 395 O3' G A 19 80.389 62.868 28.083 1.00 33.76 O\nATOM 396 C2' G A 19 82.305 62.679 29.462 1.00 35.83 C\nATOM 397 O2' G A 19 82.892 63.160 28.284 1.00 36.38 O\nATOM 398 C1' G A 19 81.965 63.912 30.283 1.00 31.26 C\nATOM 399 N9 G A 19 82.922 64.301 31.303 1.00 34.09 N\nATOM 400 C8 G A 19 83.808 63.510 32.002 1.00 34.35 C\nATOM 401 N7 G A 19 84.330 64.135 33.026 1.00 29.97 N\nATOM 402 C5 G A 19 83.803 65.412 32.954 1.00 30.15 C\nATOM 403 C6 G A 19 83.998 66.553 33.810 1.00 30.28 C\nATOM 404 O6 G A 19 84.715 66.645 34.861 1.00 30.49 O\nATOM 405 N1 G A 19 83.246 67.654 33.362 1.00 30.06 N\nATOM 406 C2 G A 19 82.438 67.667 32.262 1.00 28.68 C\nATOM 407 N2 G A 19 81.753 68.812 32.044 1.00 31.69 N\nATOM 408 N3 G A 19 82.279 66.621 31.443 1.00 33.35 N\nATOM 409 C4 G A 19 82.976 65.537 31.862 1.00 29.77 C\nATOM 410 P G A 20 79.212 62.270 27.169 1.00 37.57 P\nATOM 411 OP1 G A 20 78.632 63.435 26.460 1.00 37.48 O\nATOM 412 OP2 G A 20 78.418 61.535 28.129 1.00 34.93 O\nATOM 413 O5' G A 20 79.952 61.358 26.110 1.00 35.27 O\nATOM 414 C5' G A 20 80.561 61.904 24.945 1.00 34.78 C\nATOM 415 C4' G A 20 80.529 60.879 23.849 1.00 33.56 C\nATOM 416 O4' G A 20 81.420 59.808 24.203 1.00 34.69 O\nATOM 417 C3' G A 20 79.164 60.229 23.679 1.00 34.55 C\nATOM 418 O3' G A 20 78.373 60.964 22.748 1.00 32.07 O\nATOM 419 C2' G A 20 79.540 58.879 23.115 1.00 31.94 C\nATOM 420 O2' G A 20 79.935 59.005 21.776 1.00 29.14 O\nATOM 421 C1' G A 20 80.836 58.580 23.876 1.00 33.29 C\nATOM 422 N9 G A 20 80.557 57.879 25.128 1.00 28.16 N\nATOM 423 C8 G A 20 80.808 58.309 26.413 1.00 28.17 C\nATOM 424 N7 G A 20 80.362 57.471 27.316 1.00 27.62 N\nATOM 425 C5 G A 20 79.819 56.431 26.576 1.00 26.85 C\nATOM 426 C6 G A 20 79.214 55.251 26.985 1.00 29.07 C\nATOM 427 O6 G A 20 79.010 54.845 28.141 1.00 30.12 O\nATOM 428 N1 G A 20 78.811 54.474 25.894 1.00 26.18 N\nATOM 429 C2 G A 20 78.993 54.795 24.576 1.00 28.16 C\nATOM 430 N2 G A 20 78.546 53.879 23.648 1.00 24.71 N\nATOM 431 N3 G A 20 79.567 55.902 24.177 1.00 25.02 N\nATOM 432 C4 G A 20 79.951 56.671 25.225 1.00 27.86 C\nATOM 433 P A A 21 76.960 61.541 23.213 1.00 35.97 P\nATOM 434 OP1 A A 21 76.324 62.054 21.989 1.00 35.07 O\nATOM 435 OP2 A A 21 77.193 62.456 24.350 1.00 35.45 O\nATOM 436 O5' A A 21 76.166 60.289 23.790 1.00 34.57 O\nATOM 437 C5' A A 21 75.604 59.329 22.914 1.00 33.17 C\nATOM 438 C4' A A 21 75.622 58.001 23.580 1.00 34.52 C\nATOM 439 O4' A A 21 74.864 57.958 24.808 1.00 29.25 O\nATOM 440 C3' A A 21 75.125 56.852 22.735 1.00 33.11 C\nATOM 441 O3' A A 21 76.250 56.581 21.883 1.00 36.69 O\nATOM 442 C2' A A 21 74.815 55.806 23.788 1.00 33.65 C\nATOM 443 O2' A A 21 76.034 55.158 24.220 1.00 30.39 O\nATOM 444 C1' A A 21 74.304 56.666 24.955 1.00 30.28 C\nATOM 445 N9 A A 21 72.843 56.834 25.065 1.00 28.13 N\nATOM 446 C8 A A 21 72.122 57.968 24.720 1.00 24.90 C\nATOM 447 N7 A A 21 70.828 57.864 24.968 1.00 27.77 N\nATOM 448 C5 A A 21 70.695 56.581 25.516 1.00 25.63 C\nATOM 449 C6 A A 21 69.596 55.872 26.031 1.00 28.10 C\nATOM 450 N6 A A 21 68.327 56.341 26.073 1.00 24.98 N\nATOM 451 N1 A A 21 69.817 54.668 26.536 1.00 27.40 N\nATOM 452 C2 A A 21 71.064 54.186 26.531 1.00 26.83 C\nATOM 453 N3 A A 21 72.169 54.734 26.097 1.00 26.24 N\nATOM 454 C4 A A 21 71.927 55.948 25.580 1.00 28.94 C\nATOM 455 P G A 22 76.122 55.607 20.624 1.00 36.77 P\nATOM 456 OP1 G A 22 77.347 55.811 19.853 1.00 34.15 O\nATOM 457 OP2 G A 22 74.796 55.966 20.020 1.00 38.21 O\nATOM 458 O5' G A 22 76.107 54.255 21.420 1.00 39.67 O\nATOM 459 C5' G A 22 75.588 53.058 20.896 1.00 33.77 C\nATOM 460 C4' G A 22 76.292 51.916 21.581 1.00 33.57 C\nATOM 461 O4' G A 22 76.032 51.934 23.018 1.00 28.98 O\nATOM 462 C3' G A 22 75.794 50.585 21.102 1.00 31.27 C\nATOM 463 O3' G A 22 76.427 50.216 19.874 1.00 36.07 O\nATOM 464 C2' G A 22 75.986 49.707 22.315 1.00 30.09 C\nATOM 465 O2' G A 22 77.321 49.252 22.478 1.00 29.86 O\nATOM 466 C1' G A 22 75.605 50.671 23.444 1.00 25.75 C\nATOM 467 N9 G A 22 74.157 50.722 23.757 1.00 27.25 N\nATOM 468 C8 G A 22 73.306 51.785 23.618 1.00 27.24 C\nATOM 469 N7 G A 22 72.095 51.529 24.052 1.00 28.94 N\nATOM 470 C5 G A 22 72.147 50.220 24.476 1.00 28.23 C\nATOM 471 C6 G A 22 71.138 49.385 25.011 1.00 28.84 C\nATOM 472 O6 G A 22 69.936 49.648 25.252 1.00 29.10 O\nATOM 473 N1 G A 22 71.624 48.128 25.270 1.00 27.83 N\nATOM 474 C2 G A 22 72.899 47.703 25.050 1.00 30.21 C\nATOM 475 N2 G A 22 73.158 46.409 25.364 1.00 27.00 N\nATOM 476 N3 G A 22 73.837 48.454 24.566 1.00 29.25 N\nATOM 477 C4 G A 22 73.400 49.695 24.288 1.00 25.81 C\nATOM 478 P A A 23 75.571 49.404 18.784 1.00 38.64 P\nATOM 479 OP1 A A 23 76.230 49.559 17.497 1.00 35.37 O\nATOM 480 OP2 A A 23 74.080 49.759 18.881 1.00 35.35 O\nATOM 481 O5' A A 23 75.636 47.938 19.332 1.00 37.83 O\nATOM 482 C5' A A 23 76.912 47.318 19.633 1.00 37.02 C\nATOM 483 C4' A A 23 76.705 45.975 20.257 1.00 39.13 C\nATOM 484 O4' A A 23 76.089 46.103 21.547 1.00 38.15 O\nATOM 485 C3' A A 23 75.794 45.028 19.486 1.00 40.14 C\nATOM 486 O3' A A 23 76.500 44.368 18.446 1.00 42.27 O\nATOM 487 C2' A A 23 75.356 44.060 20.563 1.00 39.45 C\nATOM 488 O2' A A 23 76.423 43.125 20.754 1.00 42.00 O\nATOM 489 C1' A A 23 75.210 45.010 21.771 1.00 37.98 C\nATOM 490 N9 A A 23 73.858 45.578 21.885 1.00 35.38 N\nATOM 491 C8 A A 23 73.461 46.822 21.439 1.00 35.25 C\nATOM 492 N7 A A 23 72.234 47.140 21.772 1.00 33.59 N\nATOM 493 C5 A A 23 71.772 46.017 22.438 1.00 34.26 C\nATOM 494 C6 A A 23 70.529 45.710 23.019 1.00 32.33 C\nATOM 495 N6 A A 23 69.521 46.594 23.138 1.00 34.94 N\nATOM 496 N1 A A 23 70.368 44.470 23.517 1.00 35.35 N\nATOM 497 C2 A A 23 71.405 43.615 23.470 1.00 31.66 C\nATOM 498 N3 A A 23 72.643 43.811 23.008 1.00 32.48 N\nATOM 499 C4 A A 23 72.758 45.035 22.487 1.00 34.85 C\nATOM 500 P G A 24 75.691 43.814 17.170 1.00 44.02 P\nATOM 501 OP1 G A 24 76.744 43.269 16.286 1.00 46.42 O\nATOM 502 OP2 G A 24 74.752 44.889 16.691 1.00 43.05 O\nATOM 503 O5' G A 24 74.795 42.670 17.756 1.00 40.73 O\nATOM 504 C5' G A 24 75.378 41.492 18.218 1.00 46.30 C\nATOM 505 C4' G A 24 74.313 40.622 18.747 1.00 47.22 C\nATOM 506 O4' G A 24 73.799 41.198 19.975 1.00 46.23 O\nATOM 507 C3' G A 24 73.094 40.484 17.855 1.00 47.23 C\nATOM 508 O3' G A 24 73.287 39.486 16.850 1.00 51.92 O\nATOM 509 C2' G A 24 72.056 40.037 18.867 1.00 47.49 C\nATOM 510 O2' G A 24 72.324 38.676 19.169 1.00 46.29 O\nATOM 511 C1' G A 24 72.412 40.925 20.073 1.00 45.11 C\nATOM 512 N9 G A 24 71.687 42.195 20.013 1.00 42.04 N\nATOM 513 C8 G A 24 72.126 43.377 19.471 1.00 42.70 C\nATOM 514 N7 G A 24 71.218 44.315 19.472 1.00 40.83 N\nATOM 515 C5 G A 24 70.114 43.715 20.070 1.00 42.41 C\nATOM 516 C6 G A 24 68.831 44.242 20.336 1.00 44.36 C\nATOM 517 O6 G A 24 68.390 45.396 20.057 1.00 44.29 O\nATOM 518 N1 G A 24 68.011 43.299 20.965 1.00 42.61 N\nATOM 519 C2 G A 24 68.390 42.013 21.284 1.00 44.44 C\nATOM 520 N2 G A 24 67.446 41.234 21.843 1.00 42.33 N\nATOM 521 N3 G A 24 69.599 41.521 21.050 1.00 41.16 N\nATOM 522 C4 G A 24 70.396 42.419 20.435 1.00 42.35 C\nATOM 523 P C A 25 72.660 39.699 15.392 1.00 49.58 P\nATOM 524 OP1 C A 25 73.082 38.530 14.539 1.00 54.65 O\nATOM 525 OP2 C A 25 72.897 41.067 14.886 1.00 47.78 O\nATOM 526 O5' C A 25 71.110 39.469 15.645 1.00 48.69 O\nATOM 527 C5' C A 25 70.619 38.180 16.052 1.00 50.80 C\nATOM 528 C4' C A 25 69.170 38.275 16.491 1.00 50.78 C\nATOM 529 O4' C A 25 69.098 39.152 17.653 1.00 55.06 O\nATOM 530 C3' C A 25 68.156 38.899 15.531 1.00 53.87 C\nATOM 531 O3' C A 25 67.629 38.012 14.533 1.00 52.62 O\nATOM 532 C2' C A 25 67.045 39.336 16.481 1.00 54.24 C\nATOM 533 O2' C A 25 66.276 38.238 16.922 1.00 56.92 O\nATOM 534 C1' C A 25 67.844 39.818 17.685 1.00 51.93 C\nATOM 535 N1 C A 25 68.040 41.263 17.589 1.00 51.02 N\nATOM 536 C2 C A 25 67.005 42.092 18.016 1.00 51.02 C\nATOM 537 O2 C A 25 65.989 41.579 18.475 1.00 49.40 O\nATOM 538 N3 C A 25 67.136 43.428 17.897 1.00 50.42 N\nATOM 539 C4 C A 25 68.240 43.949 17.341 1.00 50.86 C\nATOM 540 N4 C A 25 68.316 45.287 17.212 1.00 46.56 N\nATOM 541 C5 C A 25 69.316 43.129 16.899 1.00 48.98 C\nATOM 542 C6 C A 25 69.185 41.802 17.062 1.00 50.79 C\nATOM 568 P C A 27 62.860 40.709 10.569 1.00 53.96 P\nATOM 569 OP1 C A 27 61.690 39.909 10.056 1.00 58.78 O\nATOM 570 OP2 C A 27 64.244 40.343 10.165 1.00 54.14 O\nATOM 571 O5' C A 27 62.614 42.218 10.155 1.00 53.83 O\nATOM 572 C5' C A 27 61.437 42.899 10.561 1.00 51.71 C\nATOM 573 C4' C A 27 61.594 44.378 10.321 1.00 53.47 C\nATOM 574 O4' C A 27 62.476 44.955 11.330 1.00 51.31 O\nATOM 575 C3' C A 27 62.210 44.814 9.004 1.00 54.38 C\nATOM 576 O3' C A 27 61.256 44.865 7.943 1.00 60.47 O\nATOM 577 C2' C A 27 62.693 46.223 9.339 1.00 51.78 C\nATOM 578 O2' C A 27 61.640 47.167 9.301 1.00 51.18 O\nATOM 579 C1' C A 27 63.159 46.064 10.787 1.00 48.68 C\nATOM 580 N1 C A 27 64.612 45.818 10.877 1.00 42.59 N\nATOM 581 C2 C A 27 65.472 46.868 10.634 1.00 44.48 C\nATOM 582 O2 C A 27 64.981 47.978 10.348 1.00 42.73 O\nATOM 583 N3 C A 27 66.821 46.659 10.722 1.00 42.28 N\nATOM 584 C4 C A 27 67.275 45.452 11.056 1.00 43.75 C\nATOM 585 N4 C A 27 68.586 45.272 11.180 1.00 44.57 N\nATOM 586 C5 C A 27 66.402 44.364 11.291 1.00 44.20 C\nATOM 587 C6 C A 27 65.095 44.589 11.192 1.00 44.33 C\nATOM 588 P C A 28 61.715 44.551 6.429 1.00 61.60 P\nATOM 589 OP1 C A 28 60.464 44.441 5.640 1.00 62.15 O\nATOM 590 OP2 C A 28 62.648 43.401 6.479 1.00 61.61 O\nATOM 591 O5' C A 28 62.553 45.816 5.941 1.00 56.70 O\nATOM 592 C5' C A 28 61.910 47.047 5.647 1.00 57.75 C\nATOM 593 C4' C A 28 62.918 48.099 5.246 1.00 58.29 C\nATOM 594 O4' C A 28 63.719 48.476 6.402 1.00 56.80 O\nATOM 595 C3' C A 28 63.942 47.721 4.187 1.00 60.32 C\nATOM 596 O3' C A 28 63.466 47.779 2.838 1.00 64.19 O\nATOM 597 C2' C A 28 65.056 48.727 4.461 1.00 57.91 C\nATOM 598 O2' C A 28 64.774 50.025 3.952 1.00 56.60 O\nATOM 599 C1' C A 28 65.046 48.767 5.987 1.00 56.20 C\nATOM 600 N1 C A 28 65.958 47.725 6.532 1.00 51.41 N\nATOM 601 C2 C A 28 67.338 47.999 6.616 1.00 49.26 C\nATOM 602 O2 C A 28 67.761 49.119 6.240 1.00 45.60 O\nATOM 603 N3 C A 28 68.175 47.034 7.101 1.00 50.25 N\nATOM 604 C4 C A 28 67.676 45.854 7.493 1.00 50.21 C\nATOM 605 N4 C A 28 68.515 44.934 7.978 1.00 50.49 N\nATOM 606 C5 C A 28 66.284 45.560 7.412 1.00 50.83 C\nATOM 607 C6 C A 28 65.473 46.516 6.936 1.00 50.67 C\nATOM 608 P A A 29 64.134 46.810 1.715 1.00 65.77 P\nATOM 609 OP1 A A 29 63.389 47.109 0.457 1.00 67.04 O\nATOM 610 OP2 A A 29 64.179 45.395 2.219 1.00 63.95 O\nATOM 611 O5' A A 29 65.641 47.328 1.540 1.00 62.83 O\nATOM 612 C5' A A 29 65.903 48.647 0.972 1.00 63.87 C\nATOM 613 C4' A A 29 67.384 49.009 1.027 1.00 63.27 C\nATOM 614 O4' A A 29 67.815 49.121 2.412 1.00 62.56 O\nATOM 615 C3' A A 29 68.423 48.084 0.399 1.00 63.00 C\nATOM 616 O3' A A 29 68.576 48.226 -1.003 1.00 65.01 O\nATOM 617 C2' A A 29 69.702 48.526 1.092 1.00 61.38 C\nATOM 618 O2' A A 29 70.234 49.721 0.530 1.00 61.02 O\nATOM 619 C1' A A 29 69.196 48.789 2.509 1.00 59.63 C\nATOM 620 N9 A A 29 69.335 47.576 3.315 1.00 54.19 N\nATOM 621 C8 A A 29 68.378 46.647 3.653 1.00 54.48 C\nATOM 622 N7 A A 29 68.847 45.630 4.321 1.00 53.76 N\nATOM 623 C5 A A 29 70.198 45.923 4.448 1.00 52.14 C\nATOM 624 C6 A A 29 71.245 45.231 5.038 1.00 50.79 C\nATOM 625 N6 A A 29 71.082 44.066 5.687 1.00 50.54 N\nATOM 626 N1 A A 29 72.481 45.776 4.952 1.00 48.83 N\nATOM 627 C2 A A 29 72.620 46.942 4.329 1.00 48.49 C\nATOM 628 N3 A A 29 71.699 47.698 3.751 1.00 51.37 N\nATOM 629 C4 A A 29 70.502 47.119 3.845 1.00 50.75 C\nATOM 630 P G A 30 69.148 46.986 -1.875 1.00 63.15 P\nATOM 631 OP1 G A 30 68.830 47.365 -3.277 1.00 64.99 O\nATOM 632 OP2 G A 30 68.659 45.688 -1.323 1.00 61.44 O\nATOM 633 O5' G A 30 70.738 46.979 -1.648 1.00 64.00 O\nATOM 634 C5' G A 30 71.552 48.159 -1.889 1.00 63.25 C\nATOM 635 C4' G A 30 72.933 47.996 -1.281 1.00 63.56 C\nATOM 636 O4' G A 30 72.830 47.805 0.157 1.00 62.05 O\nATOM 637 C3' G A 30 73.716 46.785 -1.754 1.00 65.21 C\nATOM 638 O3' G A 30 74.380 47.055 -2.978 1.00 68.93 O\nATOM 639 C2' G A 30 74.690 46.532 -0.603 1.00 63.90 C\nATOM 640 O2' G A 30 75.815 47.379 -0.636 1.00 66.48 O\nATOM 641 C1' G A 30 73.839 46.903 0.605 1.00 60.48 C\nATOM 642 N9 G A 30 73.204 45.719 1.184 1.00 56.62 N\nATOM 643 C8 G A 30 71.872 45.376 1.155 1.00 55.59 C\nATOM 644 N7 G A 30 71.623 44.235 1.750 1.00 54.28 N\nATOM 645 C5 G A 30 72.868 43.798 2.203 1.00 52.26 C\nATOM 646 C6 G A 30 73.238 42.611 2.909 1.00 51.92 C\nATOM 647 O6 G A 30 72.512 41.677 3.315 1.00 48.72 O\nATOM 648 N1 G A 30 74.614 42.562 3.133 1.00 53.22 N\nATOM 649 C2 G A 30 75.513 43.524 2.738 1.00 52.55 C\nATOM 650 N2 G A 30 76.797 43.282 3.015 1.00 52.61 N\nATOM 651 N3 G A 30 75.180 44.635 2.106 1.00 52.73 N\nATOM 652 C4 G A 30 73.853 44.703 1.866 1.00 53.73 C\nATOM 653 P A A 31 74.530 45.886 -4.075 1.00 69.42 P\nATOM 654 OP1 A A 31 75.319 46.471 -5.195 1.00 71.00 O\nATOM 655 OP2 A A 31 73.193 45.303 -4.337 1.00 68.84 O\nATOM 656 O5' A A 31 75.405 44.785 -3.333 1.00 67.81 O\nATOM 657 C5' A A 31 76.782 45.018 -3.047 1.00 66.34 C\nATOM 658 C4' A A 31 77.346 43.848 -2.300 1.00 65.86 C\nATOM 659 O4' A A 31 76.688 43.760 -1.020 1.00 64.48 O\nATOM 660 C3' A A 31 77.123 42.485 -2.938 1.00 67.80 C\nATOM 661 O3' A A 31 78.102 42.185 -3.933 1.00 69.43 O\nATOM 662 C2' A A 31 77.166 41.543 -1.735 1.00 66.49 C\nATOM 663 O2' A A 31 78.476 41.202 -1.324 1.00 70.09 O\nATOM 664 C1' A A 31 76.518 42.403 -0.649 1.00 62.06 C\nATOM 665 N9 A A 31 75.083 42.164 -0.541 1.00 56.88 N\nATOM 666 C8 A A 31 74.083 42.881 -1.152 1.00 56.22 C\nATOM 667 N7 A A 31 72.877 42.454 -0.869 1.00 55.69 N\nATOM 668 C5 A A 31 73.093 41.379 -0.019 1.00 52.78 C\nATOM 669 C6 A A 31 72.210 40.498 0.642 1.00 53.56 C\nATOM 670 N6 A A 31 70.867 40.568 0.536 1.00 51.52 N\nATOM 671 N1 A A 31 72.757 39.533 1.428 1.00 53.95 N\nATOM 672 C2 A A 31 74.103 39.473 1.530 1.00 54.22 C\nATOM 673 N3 A A 31 75.027 40.244 0.958 1.00 53.01 N\nATOM 674 C4 A A 31 74.453 41.186 0.189 1.00 54.24 C\nATOM 696 P U A 33 76.971 35.962 -6.783 1.00 72.91 P\nATOM 697 OP1 U A 33 78.044 35.151 -7.420 1.00 73.35 O\nATOM 698 OP2 U A 33 76.437 37.170 -7.490 1.00 71.97 O\nATOM 699 O5' U A 33 75.699 35.053 -6.505 1.00 71.09 O\nATOM 700 C5' U A 33 75.822 33.741 -5.951 1.00 71.16 C\nATOM 701 C4' U A 33 74.457 33.095 -5.870 1.00 72.48 C\nATOM 702 O4' U A 33 73.655 33.729 -4.828 1.00 73.47 O\nATOM 703 C3' U A 33 73.601 33.208 -7.129 1.00 72.70 C\nATOM 704 O3' U A 33 73.935 32.212 -8.110 1.00 70.79 O\nATOM 705 C2' U A 33 72.190 33.041 -6.575 1.00 72.85 C\nATOM 706 O2' U A 33 71.917 31.668 -6.340 1.00 73.80 O\nATOM 707 C1' U A 33 72.289 33.769 -5.226 1.00 72.04 C\nATOM 708 N1 U A 33 71.847 35.177 -5.291 1.00 69.22 N\nATOM 709 C2 U A 33 70.504 35.476 -4.990 1.00 67.66 C\nATOM 710 O2 U A 33 69.696 34.637 -4.613 1.00 66.73 O\nATOM 711 N3 U A 33 70.155 36.799 -5.139 1.00 64.32 N\nATOM 712 C4 U A 33 70.975 37.841 -5.535 1.00 64.94 C\nATOM 713 O4 U A 33 70.494 38.966 -5.720 1.00 60.96 O\nATOM 714 C5 U A 33 72.339 37.462 -5.787 1.00 65.88 C\nATOM 715 C6 U A 33 72.718 36.181 -5.660 1.00 68.66 C\nATOM 740 P A A 35 69.287 35.959 -8.637 1.00 69.94 P\nATOM 741 OP1 A A 35 68.963 37.372 -8.988 1.00 66.80 O\nATOM 742 OP2 A A 35 70.613 35.629 -8.027 1.00 67.49 O\nATOM 743 O5' A A 35 68.138 35.409 -7.674 1.00 69.12 O\nATOM 744 C5' A A 35 66.791 35.233 -8.158 1.00 71.95 C\nATOM 745 C4' A A 35 65.999 34.348 -7.216 1.00 73.29 C\nATOM 746 O4' A A 35 66.330 32.957 -7.426 1.00 71.52 O\nATOM 747 C3' A A 35 66.228 34.575 -5.733 1.00 75.03 C\nATOM 748 O3' A A 35 65.477 35.689 -5.246 1.00 79.27 O\nATOM 749 C2' A A 35 65.806 33.241 -5.122 1.00 73.35 C\nATOM 750 O2' A A 35 64.415 33.130 -4.902 1.00 73.82 O\nATOM 751 C1' A A 35 66.202 32.251 -6.217 1.00 69.82 C\nATOM 752 N9 A A 35 67.458 31.568 -5.953 1.00 66.95 N\nATOM 753 C8 A A 35 68.714 31.908 -6.382 1.00 65.90 C\nATOM 754 N7 A A 35 69.650 31.095 -5.969 1.00 63.58 N\nATOM 755 C5 A A 35 68.964 30.158 -5.217 1.00 64.51 C\nATOM 756 C6 A A 35 69.394 29.030 -4.505 1.00 64.64 C\nATOM 757 N6 A A 35 70.676 28.646 -4.442 1.00 64.41 N\nATOM 758 N1 A A 35 68.454 28.302 -3.853 1.00 64.67 N\nATOM 759 C2 A A 35 67.173 28.694 -3.936 1.00 64.93 C\nATOM 760 N3 A A 35 66.650 29.737 -4.582 1.00 64.37 N\nATOM 761 C4 A A 35 67.612 30.435 -5.203 1.00 64.99 C\nATOM 762 P A A 36 66.113 36.647 -4.115 1.00 81.67 P\nATOM 763 OP1 A A 36 65.045 37.623 -3.738 1.00 81.59 O\nATOM 764 OP2 A A 36 67.432 37.156 -4.600 1.00 82.66 O\nATOM 765 O5' A A 36 66.374 35.639 -2.911 1.00 83.98 O\nATOM 766 C5' A A 36 65.302 34.813 -2.451 1.00 87.71 C\nATOM 767 C4' A A 36 65.801 33.698 -1.565 1.00 90.67 C\nATOM 768 O4' A A 36 66.568 32.696 -2.288 1.00 89.82 O\nATOM 769 C3' A A 36 66.712 33.999 -0.388 1.00 92.78 C\nATOM 770 O3' A A 36 66.031 34.644 0.701 1.00 97.07 O\nATOM 771 C2' A A 36 67.162 32.587 0.010 1.00 91.11 C\nATOM 772 O2' A A 36 66.278 31.932 0.896 1.00 92.17 O\nATOM 773 C1' A A 36 67.143 31.833 -1.328 1.00 88.90 C\nATOM 774 N9 A A 36 68.488 31.414 -1.719 1.00 85.94 N\nATOM 775 C8 A A 36 69.437 32.000 -2.530 1.00 84.74 C\nATOM 776 N7 A A 36 70.588 31.361 -2.537 1.00 83.82 N\nATOM 777 C5 A A 36 70.369 30.267 -1.700 1.00 84.29 C\nATOM 778 C6 A A 36 71.195 29.192 -1.278 1.00 84.05 C\nATOM 779 N6 A A 36 72.462 29.017 -1.673 1.00 85.59 N\nATOM 780 N1 A A 36 70.658 28.283 -0.430 1.00 83.44 N\nATOM 781 C2 A A 36 69.385 28.429 -0.052 1.00 82.14 C\nATOM 782 N3 A A 36 68.512 29.376 -0.383 1.00 82.89 N\nATOM 783 C4 A A 36 69.074 30.277 -1.213 1.00 84.44 C\nATOM 823 P A A 38 69.075 33.984 6.915 1.00 95.95 P\nATOM 824 OP1 A A 38 68.607 34.325 8.279 1.00 96.86 O\nATOM 825 OP2 A A 38 69.344 35.071 5.940 1.00 96.06 O\nATOM 826 O5' A A 38 70.393 33.112 7.051 1.00 93.01 O\nATOM 827 C5' A A 38 70.417 31.929 7.859 1.00 91.33 C\nATOM 828 C4' A A 38 71.783 31.310 7.804 1.00 90.73 C\nATOM 829 O4' A A 38 72.019 30.786 6.472 1.00 89.61 O\nATOM 830 C3' A A 38 72.876 32.339 8.008 1.00 90.95 C\nATOM 831 O3' A A 38 73.107 32.623 9.369 1.00 92.09 O\nATOM 832 C2' A A 38 74.046 31.768 7.218 1.00 90.07 C\nATOM 833 O2' A A 38 74.791 30.775 7.903 1.00 89.63 O\nATOM 834 C1' A A 38 73.308 31.178 6.015 1.00 88.20 C\nATOM 835 N9 A A 38 73.101 32.188 4.971 1.00 84.93 N\nATOM 836 C8 A A 38 71.911 32.814 4.660 1.00 83.84 C\nATOM 837 N7 A A 38 72.004 33.675 3.679 1.00 82.59 N\nATOM 838 C5 A A 38 73.344 33.617 3.312 1.00 82.67 C\nATOM 839 C6 A A 38 74.081 34.292 2.315 1.00 81.67 C\nATOM 840 N6 A A 38 73.539 35.181 1.471 1.00 80.44 N\nATOM 841 N1 A A 38 75.404 34.015 2.214 1.00 80.84 N\nATOM 842 C2 A A 38 75.938 33.108 3.055 1.00 81.31 C\nATOM 843 N3 A A 38 75.346 32.402 4.026 1.00 82.09 N\nATOM 844 C4 A A 38 74.035 32.708 4.104 1.00 83.08 C\nATOM 886 P U A 41 80.313 42.447 9.767 1.00 63.29 P\nATOM 887 OP1 U A 41 81.427 42.965 10.609 1.00 65.66 O\nATOM 888 OP2 U A 41 79.049 42.016 10.412 1.00 63.65 O\nATOM 889 O5' U A 41 79.984 43.552 8.669 1.00 62.24 O\nATOM 890 C5' U A 41 81.036 44.143 7.918 1.00 56.79 C\nATOM 891 C4' U A 41 80.498 45.168 6.953 1.00 56.45 C\nATOM 892 O4' U A 41 79.680 44.526 5.942 1.00 53.37 O\nATOM 893 C3' U A 41 79.592 46.251 7.508 1.00 54.69 C\nATOM 894 O3' U A 41 80.283 47.292 8.160 1.00 55.80 O\nATOM 895 C2' U A 41 78.887 46.737 6.251 1.00 52.98 C\nATOM 896 O2' U A 41 79.686 47.539 5.407 1.00 54.28 O\nATOM 897 C1' U A 41 78.651 45.424 5.527 1.00 49.85 C\nATOM 898 N1 U A 41 77.358 44.851 5.928 1.00 45.19 N\nATOM 899 C2 U A 41 76.197 45.430 5.430 1.00 41.52 C\nATOM 900 O2 U A 41 76.190 46.418 4.723 1.00 42.41 O\nATOM 901 N3 U A 41 75.046 44.808 5.803 1.00 41.65 N\nATOM 902 C4 U A 41 74.928 43.710 6.596 1.00 40.75 C\nATOM 903 O4 U A 41 73.826 43.203 6.735 1.00 49.24 O\nATOM 904 C5 U A 41 76.154 43.186 7.099 1.00 43.67 C\nATOM 905 C6 U A 41 77.302 43.767 6.753 1.00 41.90 C\nATOM 906 P G A 42 79.705 47.861 9.545 1.00 53.54 P\nATOM 907 OP1 G A 42 80.846 48.577 10.148 1.00 56.88 O\nATOM 908 OP2 G A 42 79.060 46.769 10.292 1.00 47.65 O\nATOM 909 O5' G A 42 78.638 48.930 9.059 1.00 51.64 O\nATOM 910 C5' G A 42 79.001 49.877 8.054 1.00 51.41 C\nATOM 911 C4' G A 42 77.769 50.433 7.372 1.00 54.00 C\nATOM 912 O4' G A 42 77.032 49.365 6.704 1.00 51.14 O\nATOM 913 C3' G A 42 76.726 51.067 8.272 1.00 53.82 C\nATOM 914 O3' G A 42 77.060 52.389 8.660 1.00 57.90 O\nATOM 915 C2' G A 42 75.480 51.029 7.397 1.00 53.12 C\nATOM 916 O2' G A 42 75.444 52.122 6.489 1.00 55.26 O\nATOM 917 C1' G A 42 75.657 49.688 6.671 1.00 49.13 C\nATOM 918 N9 G A 42 74.906 48.601 7.302 1.00 44.46 N\nATOM 919 C8 G A 42 75.381 47.535 8.030 1.00 41.11 C\nATOM 920 N7 G A 42 74.431 46.730 8.433 1.00 41.58 N\nATOM 921 C5 G A 42 73.265 47.311 7.951 1.00 42.30 C\nATOM 922 C6 G A 42 71.901 46.887 8.049 1.00 39.56 C\nATOM 923 O6 G A 42 71.457 45.892 8.572 1.00 41.46 O\nATOM 924 N1 G A 42 71.044 47.776 7.421 1.00 40.73 N\nATOM 925 C2 G A 42 71.439 48.906 6.760 1.00 39.14 C\nATOM 926 N2 G A 42 70.481 49.648 6.204 1.00 43.75 N\nATOM 927 N3 G A 42 72.696 49.297 6.643 1.00 42.69 N\nATOM 928 C4 G A 42 73.544 48.463 7.263 1.00 41.15 C\nATOM 929 P G A 43 76.348 53.024 9.953 1.00 59.25 P\nATOM 930 OP1 G A 43 76.997 54.350 10.246 1.00 56.83 O\nATOM 931 OP2 G A 43 76.330 51.946 10.985 1.00 53.33 O\nATOM 932 O5' G A 43 74.844 53.245 9.472 1.00 55.31 O\nATOM 933 C5' G A 43 74.543 54.211 8.454 1.00 54.14 C\nATOM 934 C4' G A 43 73.059 54.264 8.204 1.00 51.95 C\nATOM 935 O4' G A 43 72.595 52.976 7.736 1.00 49.20 O\nATOM 936 C3' G A 43 72.190 54.541 9.414 1.00 53.09 C\nATOM 937 O3' G A 43 72.143 55.927 9.696 1.00 58.30 O\nATOM 938 C2' G A 43 70.852 53.982 8.963 1.00 50.69 C\nATOM 939 O2' G A 43 70.277 54.842 8.008 1.00 55.19 O\nATOM 940 C1' G A 43 71.295 52.730 8.219 1.00 46.94 C\nATOM 941 N9 G A 43 71.350 51.546 9.071 1.00 44.87 N\nATOM 942 C8 G A 43 72.451 50.993 9.658 1.00 41.57 C\nATOM 943 N7 G A 43 72.182 49.898 10.321 1.00 41.08 N\nATOM 944 C5 G A 43 70.826 49.729 10.161 1.00 40.57 C\nATOM 945 C6 G A 43 69.965 48.713 10.615 1.00 40.78 C\nATOM 946 O6 G A 43 70.230 47.688 11.221 1.00 38.22 O\nATOM 947 N1 G A 43 68.652 48.964 10.259 1.00 41.30 N\nATOM 948 C2 G A 43 68.217 50.037 9.555 1.00 42.51 C\nATOM 949 N2 G A 43 66.869 50.119 9.354 1.00 42.42 N\nATOM 950 N3 G A 43 69.008 50.969 9.090 1.00 44.65 N\nATOM 951 C4 G A 43 70.291 50.756 9.425 1.00 44.20 C\nATOM 952 P A A 44 71.830 56.434 11.191 1.00 59.72 P\nATOM 953 OP1 A A 44 72.143 57.887 11.179 1.00 60.18 O\nATOM 954 OP2 A A 44 72.477 55.542 12.203 1.00 59.03 O\nATOM 955 O5' A A 44 70.251 56.220 11.341 1.00 61.19 O\nATOM 956 C5' A A 44 69.317 56.879 10.465 1.00 59.15 C\nATOM 957 C4' A A 44 67.971 56.191 10.523 1.00 58.59 C\nATOM 958 O4' A A 44 68.135 54.794 10.173 1.00 58.70 O\nATOM 959 C3' A A 44 67.277 56.140 11.871 1.00 58.67 C\nATOM 960 O3' A A 44 66.523 57.316 12.123 1.00 60.86 O\nATOM 961 C2' A A 44 66.365 54.931 11.744 1.00 56.86 C\nATOM 962 O2' A A 44 65.162 55.206 11.061 1.00 56.94 O\nATOM 963 C1' A A 44 67.208 53.996 10.887 1.00 54.14 C\nATOM 964 N9 A A 44 67.970 53.042 11.685 1.00 47.88 N\nATOM 965 C8 A A 44 69.290 53.122 12.063 1.00 44.83 C\nATOM 966 N7 A A 44 69.697 52.091 12.767 1.00 43.37 N\nATOM 967 C5 A A 44 68.570 51.276 12.856 1.00 41.45 C\nATOM 968 C6 A A 44 68.345 50.029 13.433 1.00 42.09 C\nATOM 969 N6 A A 44 69.278 49.331 14.092 1.00 45.08 N\nATOM 970 N1 A A 44 67.101 49.482 13.313 1.00 42.78 N\nATOM 971 C2 A A 44 66.176 50.170 12.653 1.00 41.91 C\nATOM 972 N3 A A 44 66.268 51.351 12.075 1.00 40.34 N\nATOM 973 C4 A A 44 67.500 51.858 12.203 1.00 45.75 C\nATOM 974 P G A 45 66.470 57.914 13.620 1.00 58.58 P\nATOM 975 OP1 G A 45 65.444 58.996 13.659 1.00 60.46 O\nATOM 976 OP2 G A 45 67.862 58.228 14.011 1.00 57.19 O\nATOM 977 O5' G A 45 65.905 56.683 14.444 1.00 57.67 O\nATOM 978 C5' G A 45 64.533 56.287 14.311 1.00 52.30 C\nATOM 979 C4' G A 45 64.255 55.158 15.248 1.00 50.49 C\nATOM 980 O4' G A 45 65.017 54.002 14.829 1.00 50.44 O\nATOM 981 C3' G A 45 64.685 55.408 16.681 1.00 49.36 C\nATOM 982 O3' G A 45 63.616 56.059 17.359 1.00 51.42 O\nATOM 983 C2' G A 45 64.894 53.991 17.190 1.00 48.83 C\nATOM 984 O2' G A 45 63.645 53.382 17.453 1.00 45.60 O\nATOM 985 C1' G A 45 65.456 53.277 15.954 1.00 45.24 C\nATOM 986 N9 G A 45 66.920 53.202 15.909 1.00 41.15 N\nATOM 987 C8 G A 45 67.772 54.149 15.386 1.00 40.45 C\nATOM 988 N7 G A 45 69.031 53.833 15.507 1.00 39.19 N\nATOM 989 C5 G A 45 69.014 52.601 16.134 1.00 35.16 C\nATOM 990 C6 G A 45 70.070 51.816 16.551 1.00 38.09 C\nATOM 991 O6 G A 45 71.292 52.028 16.410 1.00 39.62 O\nATOM 992 N1 G A 45 69.636 50.685 17.196 1.00 37.05 N\nATOM 993 C2 G A 45 68.338 50.332 17.390 1.00 38.47 C\nATOM 994 N2 G A 45 68.164 49.150 17.996 1.00 39.48 N\nATOM 995 N3 G A 45 67.301 51.072 17.004 1.00 37.37 N\nATOM 996 C4 G A 45 67.719 52.193 16.390 1.00 36.46 C\nATOM 1021 P U A 47 61.607 57.698 23.777 1.00 47.19 P\nATOM 1022 OP1 U A 47 60.804 56.464 23.970 1.00 48.54 O\nATOM 1023 OP2 U A 47 61.264 58.639 22.661 1.00 50.14 O\nATOM 1024 O5' U A 47 61.587 58.598 25.089 1.00 45.96 O\nATOM 1025 C5' U A 47 62.341 59.800 25.124 1.00 48.85 C\nATOM 1026 C4' U A 47 62.482 60.255 26.545 1.00 50.43 C\nATOM 1027 O4' U A 47 61.241 60.814 27.040 1.00 50.06 O\nATOM 1028 C3' U A 47 62.833 59.116 27.493 1.00 49.46 C\nATOM 1029 O3' U A 47 63.658 59.705 28.465 1.00 50.38 O\nATOM 1030 C2' U A 47 61.488 58.710 28.088 1.00 48.84 C\nATOM 1031 O2' U A 47 61.620 58.065 29.342 1.00 41.07 O\nATOM 1032 C1' U A 47 60.798 60.075 28.167 1.00 50.55 C\nATOM 1033 N1 U A 47 59.332 60.087 28.149 1.00 54.98 N\nATOM 1034 C2 U A 47 58.686 60.797 29.157 1.00 56.81 C\nATOM 1035 O2 U A 47 59.281 61.400 30.035 1.00 56.24 O\nATOM 1036 N3 U A 47 57.319 60.784 29.079 1.00 58.14 N\nATOM 1037 C4 U A 47 56.552 60.165 28.123 1.00 58.07 C\nATOM 1038 O4 U A 47 55.332 60.325 28.140 1.00 59.44 O\nATOM 1039 C5 U A 47 57.289 59.452 27.121 1.00 57.49 C\nATOM 1040 C6 U A 47 58.613 59.436 27.164 1.00 55.97 C\nATOM 1041 P C A 48 65.235 59.648 28.260 1.00 51.91 P\nATOM 1042 OP1 C A 48 65.823 60.627 29.208 1.00 48.27 O\nATOM 1043 OP2 C A 48 65.455 59.769 26.780 1.00 53.23 O\nATOM 1044 O5' C A 48 65.585 58.155 28.696 1.00 48.16 O\nATOM 1045 C5' C A 48 65.553 57.821 30.068 1.00 37.25 C\nATOM 1046 C4' C A 48 66.046 56.424 30.251 1.00 33.96 C\nATOM 1047 O4' C A 48 67.242 56.203 29.430 1.00 33.29 O\nATOM 1048 C3' C A 48 66.457 56.168 31.682 1.00 32.27 C\nATOM 1049 O3' C A 48 66.149 54.821 32.011 1.00 29.89 O\nATOM 1050 C2' C A 48 67.972 56.366 31.634 1.00 27.98 C\nATOM 1051 O2' C A 48 68.646 55.696 32.665 1.00 27.27 O\nATOM 1052 C1' C A 48 68.291 55.799 30.245 1.00 27.98 C\nATOM 1053 N1 C A 48 69.554 56.279 29.660 1.00 23.61 N\nATOM 1054 C2 C A 48 70.690 55.421 29.693 1.00 24.90 C\nATOM 1055 O2 C A 48 70.567 54.326 30.181 1.00 24.38 O\nATOM 1056 N3 C A 48 71.884 55.875 29.215 1.00 23.05 N\nATOM 1057 C4 C A 48 71.964 57.127 28.722 1.00 24.65 C\nATOM 1058 N4 C A 48 73.163 57.592 28.288 1.00 21.79 N\nATOM 1059 C5 C A 48 70.843 57.978 28.653 1.00 27.10 C\nATOM 1060 C6 C A 48 69.665 57.518 29.131 1.00 23.05 C\nATOM 1082 P U A 50 62.421 58.828 32.744 1.00 33.43 P\nATOM 1083 OP1 U A 50 62.480 59.502 31.468 1.00 33.78 O\nATOM 1084 OP2 U A 50 63.651 58.683 33.637 1.00 30.15 O\nATOM 1085 O5' U A 50 61.374 59.605 33.659 1.00 33.34 O\nATOM 1086 C5' U A 50 60.011 59.728 33.268 1.00 34.47 C\nATOM 1087 C4' U A 50 59.218 60.444 34.331 1.00 31.72 C\nATOM 1088 O4' U A 50 58.928 59.552 35.438 1.00 29.81 O\nATOM 1089 C3' U A 50 59.871 61.655 34.983 1.00 32.89 C\nATOM 1090 O3' U A 50 59.731 62.817 34.131 1.00 33.31 O\nATOM 1091 C2' U A 50 59.066 61.725 36.279 1.00 33.15 C\nATOM 1092 O2' U A 50 57.727 62.115 35.997 1.00 35.03 O\nATOM 1093 C1' U A 50 58.966 60.259 36.646 1.00 31.45 C\nATOM 1094 N1 U A 50 60.113 59.812 37.453 1.00 31.52 N\nATOM 1095 C2 U A 50 60.106 60.183 38.793 1.00 30.82 C\nATOM 1096 O2 U A 50 59.256 60.941 39.253 1.00 30.94 O\nATOM 1097 N3 U A 50 61.128 59.648 39.560 1.00 28.21 N\nATOM 1098 C4 U A 50 62.143 58.831 39.099 1.00 27.57 C\nATOM 1099 O4 U A 50 62.938 58.308 39.924 1.00 33.33 O\nATOM 1100 C5 U A 50 62.120 58.581 37.684 1.00 29.31 C\nATOM 1101 C6 U A 50 61.140 59.068 36.927 1.00 31.19 C\nATOM 1102 P G A 51 60.854 63.992 34.167 1.00 39.01 P\nATOM 1103 OP1 G A 51 60.476 64.987 33.121 1.00 35.87 O\nATOM 1104 OP2 G A 51 62.217 63.402 34.134 1.00 37.91 O\nATOM 1105 O5' G A 51 60.648 64.595 35.600 1.00 36.58 O\nATOM 1106 C5' G A 51 59.391 65.231 35.906 1.00 40.92 C\nATOM 1107 C4' G A 51 59.365 65.668 37.334 1.00 38.83 C\nATOM 1108 O4' G A 51 59.409 64.501 38.203 1.00 38.03 O\nATOM 1109 C3' G A 51 60.529 66.527 37.797 1.00 40.34 C\nATOM 1110 O3' G A 51 60.383 67.887 37.400 1.00 41.89 O\nATOM 1111 C2' G A 51 60.488 66.292 39.298 1.00 38.39 C\nATOM 1112 O2' G A 51 59.369 66.938 39.873 1.00 35.78 O\nATOM 1113 C1' G A 51 60.143 64.799 39.378 1.00 37.87 C\nATOM 1114 N9 G A 51 61.303 63.902 39.460 1.00 32.83 N\nATOM 1115 C8 G A 51 61.915 63.238 38.424 1.00 33.29 C\nATOM 1116 N7 G A 51 62.917 62.483 38.830 1.00 36.76 N\nATOM 1117 C5 G A 51 62.986 62.690 40.208 1.00 35.57 C\nATOM 1118 C6 G A 51 63.913 62.188 41.197 1.00 34.80 C\nATOM 1119 O6 G A 51 64.846 61.404 41.049 1.00 35.08 O\nATOM 1120 N1 G A 51 63.653 62.706 42.466 1.00 36.79 N\nATOM 1121 C2 G A 51 62.620 63.573 42.759 1.00 37.65 C\nATOM 1122 N2 G A 51 62.530 63.985 44.032 1.00 35.39 N\nATOM 1123 N3 G A 51 61.746 64.007 41.868 1.00 36.74 N\nATOM 1124 C4 G A 51 61.996 63.548 40.619 1.00 35.55 C\nATOM 1125 P U A 52 61.706 68.803 37.121 1.00 42.84 P\nATOM 1126 OP1 U A 52 61.321 70.142 36.563 1.00 41.91 O\nATOM 1127 OP2 U A 52 62.726 68.025 36.369 1.00 41.76 O\nATOM 1128 O5' U A 52 62.224 68.978 38.598 1.00 36.07 O\nATOM 1129 C5' U A 52 61.477 69.672 39.558 1.00 34.35 C\nATOM 1130 C4' U A 52 62.118 69.559 40.905 1.00 33.37 C\nATOM 1131 O4' U A 52 62.012 68.190 41.401 1.00 32.65 O\nATOM 1132 C3' U A 52 63.616 69.845 41.000 1.00 33.39 C\nATOM 1133 O3' U A 52 63.932 71.237 41.043 1.00 39.74 O\nATOM 1134 C2' U A 52 63.939 69.176 42.335 1.00 30.75 C\nATOM 1135 O2' U A 52 63.396 69.967 43.391 1.00 32.96 O\nATOM 1136 C1' U A 52 63.119 67.888 42.237 1.00 31.31 C\nATOM 1137 N1 U A 52 63.946 66.845 41.579 1.00 30.44 N\nATOM 1138 C2 U A 52 64.863 66.182 42.369 1.00 30.06 C\nATOM 1139 O2 U A 52 65.009 66.454 43.550 1.00 29.26 O\nATOM 1140 N3 U A 52 65.623 65.231 41.729 1.00 29.70 N\nATOM 1141 C4 U A 52 65.587 64.922 40.408 1.00 34.08 C\nATOM 1142 O4 U A 52 66.347 64.036 39.967 1.00 34.26 O\nATOM 1143 C5 U A 52 64.622 65.680 39.641 1.00 33.07 C\nATOM 1144 C6 U A 52 63.831 66.587 40.266 1.00 26.53 C\nATOM 1145 P G A 53 65.414 71.746 40.572 1.00 37.07 P\nATOM 1146 OP1 G A 53 65.308 73.211 40.502 1.00 37.71 O\nATOM 1147 OP2 G A 53 65.813 70.998 39.374 1.00 30.94 O\nATOM 1148 O5' G A 53 66.393 71.211 41.694 1.00 32.28 O\nATOM 1149 C5' G A 53 66.229 71.538 43.081 1.00 34.99 C\nATOM 1150 C4' G A 53 67.174 70.724 43.912 1.00 34.42 C\nATOM 1151 O4' G A 53 66.864 69.323 43.765 1.00 35.23 O\nATOM 1152 C3' G A 53 68.665 70.782 43.620 1.00 34.67 C\nATOM 1153 O3' G A 53 69.247 71.895 44.262 1.00 38.95 O\nATOM 1154 C2' G A 53 69.164 69.500 44.283 1.00 34.61 C\nATOM 1155 O2' G A 53 69.182 69.612 45.688 1.00 34.19 O\nATOM 1156 C1' G A 53 68.019 68.537 43.991 1.00 32.96 C\nATOM 1157 N9 G A 53 68.320 67.761 42.786 1.00 28.24 N\nATOM 1158 C8 G A 53 67.793 67.893 41.556 1.00 31.68 C\nATOM 1159 N7 G A 53 68.284 67.042 40.701 1.00 26.28 N\nATOM 1160 C5 G A 53 69.196 66.319 41.426 1.00 28.92 C\nATOM 1161 C6 G A 53 70.091 65.297 41.013 1.00 25.46 C\nATOM 1162 O6 G A 53 70.220 64.815 39.895 1.00 28.07 O\nATOM 1163 N1 G A 53 70.897 64.869 42.059 1.00 29.47 N\nATOM 1164 C2 G A 53 70.866 65.396 43.328 1.00 26.11 C\nATOM 1165 N2 G A 53 71.750 64.920 44.203 1.00 30.39 N\nATOM 1166 N3 G A 53 70.033 66.332 43.705 1.00 30.28 N\nATOM 1167 C4 G A 53 69.234 66.743 42.708 1.00 26.13 C\nATOM 1209 P C A 56 79.893 73.323 40.427 1.00 37.81 P\nATOM 1210 OP1 C A 56 81.372 73.714 40.748 1.00 37.74 O\nATOM 1211 OP2 C A 56 78.768 74.121 41.003 1.00 35.29 O\nATOM 1212 O5' C A 56 79.825 73.304 38.871 1.00 33.59 O\nATOM 1213 C5' C A 56 79.545 74.494 38.135 1.00 33.82 C\nATOM 1214 C4' C A 56 79.735 74.239 36.678 1.00 32.83 C\nATOM 1215 O4' C A 56 81.120 73.946 36.360 1.00 33.52 O\nATOM 1216 C3' C A 56 78.954 73.036 36.142 1.00 30.99 C\nATOM 1217 O3' C A 56 77.596 73.405 35.829 1.00 31.77 O\nATOM 1218 C2' C A 56 79.739 72.659 34.901 1.00 31.94 C\nATOM 1219 O2' C A 56 79.480 73.400 33.725 1.00 29.83 O\nATOM 1220 C1' C A 56 81.174 72.955 35.333 1.00 33.49 C\nATOM 1221 N1 C A 56 81.800 71.739 35.857 1.00 29.51 N\nATOM 1222 C2 C A 56 82.298 70.818 34.956 1.00 28.07 C\nATOM 1223 O2 C A 56 82.160 71.013 33.755 1.00 29.82 O\nATOM 1224 N3 C A 56 82.907 69.716 35.412 1.00 27.72 N\nATOM 1225 C4 C A 56 83.035 69.503 36.720 1.00 32.68 C\nATOM 1226 N4 C A 56 83.675 68.399 37.102 1.00 29.93 N\nATOM 1227 C5 C A 56 82.515 70.397 37.674 1.00 30.58 C\nATOM 1228 C6 C A 56 81.894 71.503 37.204 1.00 29.09 C\nATOM 1229 P G A 57 76.379 72.458 36.349 1.00 32.12 P\nATOM 1230 OP1 G A 57 75.189 73.231 35.952 1.00 34.27 O\nATOM 1231 OP2 G A 57 76.558 72.064 37.745 1.00 22.22 O\nATOM 1232 O5' G A 57 76.529 71.173 35.451 1.00 28.84 O\nATOM 1233 C5' G A 57 76.321 71.233 34.052 1.00 30.38 C\nATOM 1234 C4' G A 57 76.829 69.964 33.385 1.00 32.75 C\nATOM 1235 O4' G A 57 78.284 69.786 33.566 1.00 34.57 O\nATOM 1236 C3' G A 57 76.221 68.672 33.883 1.00 29.11 C\nATOM 1237 O3' G A 57 74.937 68.457 33.239 1.00 27.73 O\nATOM 1238 C2' G A 57 77.251 67.650 33.423 1.00 28.35 C\nATOM 1239 O2' G A 57 77.136 67.492 32.013 1.00 34.71 O\nATOM 1240 C1' G A 57 78.571 68.404 33.655 1.00 32.37 C\nATOM 1241 N9 G A 57 79.153 68.106 34.968 1.00 26.80 N\nATOM 1242 C8 G A 57 79.113 68.840 36.137 1.00 26.67 C\nATOM 1243 N7 G A 57 79.792 68.266 37.110 1.00 27.09 N\nATOM 1244 C5 G A 57 80.280 67.087 36.529 1.00 28.66 C\nATOM 1245 C6 G A 57 81.103 66.037 37.080 1.00 28.50 C\nATOM 1246 O6 G A 57 81.588 65.974 38.203 1.00 28.04 O\nATOM 1247 N1 G A 57 81.358 65.033 36.153 1.00 27.23 N\nATOM 1248 C2 G A 57 80.910 65.036 34.858 1.00 27.75 C\nATOM 1249 N2 G A 57 81.215 63.982 34.112 1.00 25.22 N\nATOM 1250 N3 G A 57 80.185 66.017 34.328 1.00 27.62 N\nATOM 1251 C4 G A 57 79.901 66.989 35.227 1.00 25.05 C\nATOM 1275 P U A 59 72.617 61.530 31.733 1.00 41.00 P\nATOM 1276 OP1 U A 59 73.971 61.410 31.109 1.00 33.02 O\nATOM 1277 OP2 U A 59 71.557 62.222 31.005 1.00 41.76 O\nATOM 1278 O5' U A 59 72.130 60.048 31.994 1.00 39.14 O\nATOM 1279 C5' U A 59 70.719 59.794 32.346 1.00 35.32 C\nATOM 1280 C4' U A 59 70.618 58.472 33.026 1.00 29.87 C\nATOM 1281 O4' U A 59 71.242 57.502 32.161 1.00 30.33 O\nATOM 1282 C3' U A 59 71.352 58.357 34.366 1.00 30.46 C\nATOM 1283 O3' U A 59 70.546 58.855 35.497 1.00 31.17 O\nATOM 1284 C2' U A 59 71.629 56.872 34.435 1.00 34.51 C\nATOM 1285 O2' U A 59 70.529 56.200 35.034 1.00 33.82 O\nATOM 1286 C1' U A 59 71.808 56.483 32.934 1.00 34.05 C\nATOM 1287 N1 U A 59 73.191 56.244 32.453 1.00 30.28 N\nATOM 1288 C2 U A 59 73.828 55.055 32.883 1.00 33.87 C\nATOM 1289 O2 U A 59 73.232 54.201 33.510 1.00 40.51 O\nATOM 1290 N3 U A 59 75.160 54.920 32.534 1.00 31.37 N\nATOM 1291 C4 U A 59 75.886 55.811 31.767 1.00 33.85 C\nATOM 1292 O4 U A 59 76.986 55.468 31.336 1.00 34.46 O\nATOM 1293 C5 U A 59 75.128 57.004 31.315 1.00 30.62 C\nATOM 1294 C6 U A 59 73.842 57.148 31.666 1.00 24.94 C\nATOM 1295 P C A 60 71.267 59.539 36.803 1.00 33.56 P\nATOM 1296 OP1 C A 60 70.297 59.837 37.820 1.00 32.77 O\nATOM 1297 OP2 C A 60 72.180 60.638 36.294 1.00 34.80 O\nATOM 1298 O5' C A 60 72.351 58.459 37.303 1.00 29.47 O\nATOM 1299 C5' C A 60 71.983 57.223 37.962 1.00 31.76 C\nATOM 1300 C4' C A 60 73.252 56.436 38.285 1.00 32.79 C\nATOM 1301 O4' C A 60 74.024 56.360 37.069 1.00 34.84 O\nATOM 1302 C3' C A 60 74.192 57.080 39.322 1.00 35.07 C\nATOM 1303 O3' C A 60 74.832 56.043 40.028 1.00 38.94 O\nATOM 1304 C2' C A 60 75.220 57.789 38.455 1.00 34.97 C\nATOM 1305 O2' C A 60 76.489 58.039 39.019 1.00 36.28 O\nATOM 1306 C1' C A 60 75.336 56.786 37.306 1.00 32.64 C\nATOM 1307 N1 C A 60 75.849 57.370 36.090 1.00 32.74 N\nATOM 1308 C2 C A 60 76.958 56.775 35.475 1.00 33.30 C\nATOM 1309 O2 C A 60 77.484 55.783 36.004 1.00 37.02 O\nATOM 1310 N3 C A 60 77.445 57.308 34.368 1.00 27.75 N\nATOM 1311 C4 C A 60 76.919 58.410 33.866 1.00 31.44 C\nATOM 1312 N4 C A 60 77.491 58.943 32.854 1.00 31.16 N\nATOM 1313 C5 C A 60 75.767 59.040 34.441 1.00 31.34 C\nATOM 1314 C6 C A 60 75.274 58.489 35.549 1.00 34.59 C\nATOM 1315 P C A 61 74.243 55.584 41.447 1.00 42.61 P\nATOM 1316 OP1 C A 61 75.151 54.490 41.830 1.00 44.00 O\nATOM 1317 OP2 C A 61 72.781 55.398 41.440 1.00 37.71 O\nATOM 1318 O5' C A 61 74.477 56.853 42.390 1.00 39.76 O\nATOM 1319 C5' C A 61 75.717 57.059 43.037 1.00 43.07 C\nATOM 1320 C4' C A 61 75.643 58.316 43.840 1.00 39.59 C\nATOM 1321 O4' C A 61 75.807 59.456 42.959 1.00 37.14 O\nATOM 1322 C3' C A 61 74.297 58.531 44.524 1.00 38.59 C\nATOM 1323 O3' C A 61 74.209 57.799 45.784 1.00 39.28 O\nATOM 1324 C2' C A 61 74.292 60.040 44.702 1.00 37.97 C\nATOM 1325 O2' C A 61 75.174 60.397 45.747 1.00 38.59 O\nATOM 1326 C1' C A 61 74.974 60.515 43.421 1.00 36.12 C\nATOM 1327 N1 C A 61 74.069 60.960 42.325 1.00 33.98 N\nATOM 1328 C2 C A 61 73.361 62.180 42.471 1.00 33.04 C\nATOM 1329 O2 C A 61 73.490 62.839 43.524 1.00 35.58 O\nATOM 1330 N3 C A 61 72.551 62.600 41.455 1.00 35.45 N\nATOM 1331 C4 C A 61 72.421 61.838 40.349 1.00 35.34 C\nATOM 1332 N4 C A 61 71.550 62.237 39.373 1.00 32.83 N\nATOM 1333 C5 C A 61 73.147 60.623 40.187 1.00 35.42 C\nATOM 1334 C6 C A 61 73.938 60.221 41.188 1.00 31.03 C\nATOM 1335 P A A 62 72.777 57.319 46.334 1.00 42.33 P\nATOM 1336 OP1 A A 62 73.023 56.390 47.455 1.00 41.97 O\nATOM 1337 OP2 A A 62 71.960 56.820 45.161 1.00 42.66 O\nATOM 1338 O5' A A 62 72.104 58.670 46.874 1.00 43.04 O\nATOM 1339 C5' A A 62 72.719 59.460 47.936 1.00 39.06 C\nATOM 1340 C4' A A 62 71.882 60.684 48.244 1.00 39.69 C\nATOM 1341 O4' A A 62 71.968 61.660 47.165 1.00 39.39 O\nATOM 1342 C3' A A 62 70.391 60.442 48.405 1.00 40.80 C\nATOM 1343 O3' A A 62 70.103 59.945 49.700 1.00 43.31 O\nATOM 1344 C2' A A 62 69.808 61.827 48.120 1.00 41.10 C\nATOM 1345 O2' A A 62 70.016 62.793 49.130 1.00 43.43 O\nATOM 1346 C1' A A 62 70.711 62.312 46.995 1.00 38.85 C\nATOM 1347 N9 A A 62 70.182 62.021 45.654 1.00 32.58 N\nATOM 1348 C8 A A 62 70.560 61.004 44.827 1.00 33.66 C\nATOM 1349 N7 A A 62 70.002 61.038 43.650 1.00 32.82 N\nATOM 1350 C5 A A 62 69.158 62.140 43.707 1.00 31.78 C\nATOM 1351 C6 A A 62 68.304 62.715 42.759 1.00 29.57 C\nATOM 1352 N6 A A 62 68.170 62.255 41.478 1.00 29.13 N\nATOM 1353 N1 A A 62 67.590 63.788 43.135 1.00 31.96 N\nATOM 1354 C2 A A 62 67.754 64.268 44.373 1.00 33.29 C\nATOM 1355 N3 A A 62 68.548 63.835 45.349 1.00 32.89 N\nATOM 1356 C4 A A 62 69.239 62.747 44.945 1.00 35.51 C\nATOM 1357 P C A 63 68.913 58.881 49.918 1.00 43.35 P\nATOM 1358 OP1 C A 63 69.009 58.532 51.351 1.00 49.74 O\nATOM 1359 OP2 C A 63 68.970 57.790 48.905 1.00 46.77 O\nATOM 1360 O5' C A 63 67.599 59.762 49.769 1.00 45.50 O\nATOM 1361 C5' C A 63 67.371 60.836 50.703 1.00 44.28 C\nATOM 1362 C4' C A 63 66.263 61.750 50.244 1.00 44.77 C\nATOM 1363 O4' C A 63 66.669 62.512 49.079 1.00 41.48 O\nATOM 1364 C3' C A 63 64.958 61.089 49.850 1.00 46.16 C\nATOM 1365 O3' C A 63 64.160 60.771 51.005 1.00 51.01 O\nATOM 1366 C2' C A 63 64.325 62.154 48.972 1.00 43.55 C\nATOM 1367 O2' C A 63 63.764 63.209 49.763 1.00 48.54 O\nATOM 1368 C1' C A 63 65.541 62.713 48.233 1.00 39.95 C\nATOM 1369 N1 C A 63 65.788 62.041 46.918 1.00 35.72 N\nATOM 1370 C2 C A 63 65.155 62.553 45.793 1.00 32.68 C\nATOM 1371 O2 C A 63 64.440 63.541 45.950 1.00 36.07 O\nATOM 1372 N3 C A 63 65.328 61.946 44.571 1.00 34.10 N\nATOM 1373 C4 C A 63 66.113 60.839 44.485 1.00 31.53 C\nATOM 1374 N4 C A 63 66.253 60.229 43.282 1.00 34.07 N\nATOM 1375 C5 C A 63 66.783 60.308 45.617 1.00 35.81 C\nATOM 1376 C6 C A 63 66.603 60.941 46.809 1.00 36.37 C\nATOM 1377 P A A 64 63.129 59.542 50.943 1.00 57.75 P\nATOM 1378 OP1 A A 64 62.528 59.402 52.300 1.00 58.22 O\nATOM 1379 OP2 A A 64 63.807 58.359 50.338 1.00 54.03 O\nATOM 1380 O5' A A 64 62.008 60.100 49.971 1.00 54.48 O\nATOM 1381 C5' A A 64 61.194 61.198 50.398 1.00 56.10 C\nATOM 1382 C4' A A 64 60.204 61.569 49.339 1.00 54.58 C\nATOM 1383 O4' A A 64 60.917 62.255 48.276 1.00 53.92 O\nATOM 1384 C3' A A 64 59.459 60.433 48.632 1.00 56.48 C\nATOM 1385 O3' A A 64 58.374 59.780 49.384 1.00 56.71 O\nATOM 1386 C2' A A 64 59.036 61.152 47.349 1.00 53.00 C\nATOM 1387 O2' A A 64 57.994 62.076 47.565 1.00 56.42 O\nATOM 1388 C1' A A 64 60.283 61.983 47.026 1.00 51.87 C\nATOM 1389 N9 A A 64 61.176 61.174 46.178 1.00 45.48 N\nATOM 1390 C8 A A 64 62.220 60.374 46.567 1.00 42.54 C\nATOM 1391 N7 A A 64 62.766 59.702 45.585 1.00 42.30 N\nATOM 1392 C5 A A 64 62.051 60.122 44.466 1.00 40.22 C\nATOM 1393 C6 A A 64 62.152 59.783 43.119 1.00 36.50 C\nATOM 1394 N6 A A 64 63.082 58.963 42.657 1.00 34.41 N\nATOM 1395 N1 A A 64 61.261 60.326 42.262 1.00 37.69 N\nATOM 1396 C2 A A 64 60.346 61.178 42.745 1.00 36.62 C\nATOM 1397 N3 A A 64 60.169 61.600 43.991 1.00 36.71 N\nATOM 1398 C4 A A 64 61.070 61.018 44.815 1.00 39.74 C\nATOM 1399 P G A 65 58.068 58.186 49.152 1.00 58.45 P\nATOM 1400 OP1 G A 65 57.104 57.682 50.155 1.00 62.97 O\nATOM 1401 OP2 G A 65 59.328 57.423 48.941 1.00 61.74 O\nATOM 1402 O5' G A 65 57.302 58.169 47.766 1.00 57.06 O\nATOM 1403 C5' G A 65 56.297 59.121 47.518 1.00 49.45 C\nATOM 1404 C4' G A 65 55.988 59.170 46.060 1.00 45.91 C\nATOM 1405 O4' G A 65 57.113 59.757 45.358 1.00 43.81 O\nATOM 1406 C3' G A 65 55.711 57.868 45.316 1.00 45.00 C\nATOM 1407 O3' G A 65 54.366 57.370 45.509 1.00 47.48 O\nATOM 1408 C2' G A 65 55.920 58.322 43.886 1.00 41.79 C\nATOM 1409 O2' G A 65 54.776 59.084 43.491 1.00 39.93 O\nATOM 1410 C1' G A 65 57.142 59.262 44.032 1.00 42.23 C\nATOM 1411 N9 G A 65 58.373 58.489 43.875 1.00 39.23 N\nATOM 1412 C8 G A 65 59.245 58.086 44.861 1.00 37.65 C\nATOM 1413 N7 G A 65 60.189 57.305 44.420 1.00 35.71 N\nATOM 1414 C5 G A 65 59.942 57.213 43.050 1.00 38.74 C\nATOM 1415 C6 G A 65 60.647 56.509 42.009 1.00 36.19 C\nATOM 1416 O6 G A 65 61.690 55.776 42.101 1.00 38.10 O\nATOM 1417 N1 G A 65 60.040 56.710 40.766 1.00 37.09 N\nATOM 1418 C2 G A 65 58.920 57.482 40.550 1.00 37.20 C\nATOM 1419 N2 G A 65 58.460 57.534 39.290 1.00 36.90 N\nATOM 1420 N3 G A 65 58.288 58.152 41.498 1.00 33.44 N\nATOM 1421 C4 G A 65 58.838 57.965 42.703 1.00 36.71 C\nATOM 1422 P A A 66 54.074 55.782 45.410 1.00 48.51 P\nATOM 1423 OP1 A A 66 52.701 55.474 45.862 1.00 50.89 O\nATOM 1424 OP2 A A 66 55.214 55.033 46.008 1.00 48.73 O\nATOM 1425 O5' A A 66 54.173 55.469 43.863 1.00 45.90 O\nATOM 1426 C5' A A 66 53.339 56.143 42.940 1.00 46.19 C\nATOM 1427 C4' A A 66 53.671 55.677 41.542 1.00 46.27 C\nATOM 1428 O4' A A 66 55.037 56.058 41.206 1.00 44.63 O\nATOM 1429 C3' A A 66 53.666 54.171 41.354 1.00 44.76 C\nATOM 1430 O3' A A 66 52.326 53.680 41.155 1.00 46.57 O\nATOM 1431 C2' A A 66 54.535 54.017 40.112 1.00 42.31 C\nATOM 1432 O2' A A 66 53.773 54.358 38.980 1.00 44.56 O\nATOM 1433 C1' A A 66 55.595 55.117 40.311 1.00 40.50 C\nATOM 1434 N9 A A 66 56.838 54.618 40.902 1.00 38.52 N\nATOM 1435 C8 A A 66 57.216 54.722 42.216 1.00 37.83 C\nATOM 1436 N7 A A 66 58.365 54.141 42.488 1.00 38.64 N\nATOM 1437 C5 A A 66 58.784 53.639 41.260 1.00 37.61 C\nATOM 1438 C6 A A 66 59.943 52.898 40.877 1.00 36.94 C\nATOM 1439 N6 A A 66 60.924 52.566 41.728 1.00 34.85 N\nATOM 1440 N1 A A 66 60.042 52.511 39.596 1.00 36.33 N\nATOM 1441 C2 A A 66 59.056 52.850 38.752 1.00 37.97 C\nATOM 1442 N3 A A 66 57.922 53.552 38.986 1.00 38.42 N\nATOM 1443 C4 A A 66 57.850 53.916 40.276 1.00 37.28 C\nATOM 1444 P A A 67 51.950 52.180 41.620 1.00 46.84 P\nATOM 1445 OP1 A A 67 50.472 52.017 41.466 1.00 50.38 O\nATOM 1446 OP2 A A 67 52.569 51.904 42.938 1.00 43.27 O\nATOM 1447 O5' A A 67 52.644 51.252 40.553 1.00 44.33 O\nATOM 1448 C5' A A 67 52.276 51.321 39.167 1.00 45.20 C\nATOM 1449 C4' A A 67 53.319 50.645 38.320 1.00 43.61 C\nATOM 1450 O4' A A 67 54.601 51.353 38.446 1.00 42.36 O\nATOM 1451 C3' A A 67 53.636 49.208 38.725 1.00 41.30 C\nATOM 1452 O3' A A 67 52.690 48.291 38.163 1.00 46.52 O\nATOM 1453 C2' A A 67 55.053 49.024 38.157 1.00 42.21 C\nATOM 1454 O2' A A 67 55.039 48.819 36.759 1.00 41.99 O\nATOM 1455 C1' A A 67 55.669 50.417 38.391 1.00 41.64 C\nATOM 1456 N9 A A 67 56.441 50.432 39.643 1.00 39.97 N\nATOM 1457 C8 A A 67 56.129 50.866 40.893 1.00 40.04 C\nATOM 1458 N7 A A 67 57.062 50.618 41.788 1.00 37.46 N\nATOM 1459 C5 A A 67 58.077 50.015 41.060 1.00 37.07 C\nATOM 1460 C6 A A 67 59.348 49.481 41.435 1.00 37.10 C\nATOM 1461 N6 A A 67 59.864 49.515 42.677 1.00 37.48 N\nATOM 1462 N1 A A 67 60.076 48.895 40.483 1.00 37.12 N\nATOM 1463 C2 A A 67 59.577 48.842 39.230 1.00 42.46 C\nATOM 1464 N3 A A 67 58.415 49.313 38.758 1.00 39.78 N\nATOM 1465 C4 A A 67 57.712 49.894 39.743 1.00 37.61 C\nATOM 1466 P U A 68 52.371 46.894 38.917 1.00 42.45 P\nATOM 1467 OP1 U A 68 51.176 46.256 38.300 1.00 49.18 O\nATOM 1468 OP2 U A 68 52.399 47.127 40.381 1.00 41.13 O\nATOM 1469 O5' U A 68 53.625 45.986 38.529 1.00 44.81 O\nATOM 1470 C5' U A 68 53.889 45.709 37.150 1.00 43.19 C\nATOM 1471 C4' U A 68 55.168 44.940 37.012 1.00 43.76 C\nATOM 1472 O4' U A 68 56.296 45.792 37.351 1.00 42.13 O\nATOM 1473 C3' U A 68 55.315 43.758 37.955 1.00 41.59 C\nATOM 1474 O3' U A 68 54.653 42.598 37.490 1.00 42.60 O\nATOM 1475 C2' U A 68 56.825 43.573 37.996 1.00 38.55 C\nATOM 1476 O2' U A 68 57.255 43.012 36.776 1.00 36.20 O\nATOM 1477 C1' U A 68 57.286 45.028 38.018 1.00 40.75 C\nATOM 1478 N1 U A 68 57.451 45.543 39.385 1.00 40.94 N\nATOM 1479 C2 U A 68 58.636 45.212 40.015 1.00 38.74 C\nATOM 1480 O2 U A 68 59.470 44.485 39.490 1.00 38.70 O\nATOM 1481 N3 U A 68 58.804 45.747 41.261 1.00 37.87 N\nATOM 1482 C4 U A 68 57.924 46.564 41.939 1.00 41.13 C\nATOM 1483 O4 U A 68 58.175 46.857 43.097 1.00 38.53 O\nATOM 1484 C5 U A 68 56.693 46.846 41.241 1.00 42.38 C\nATOM 1485 C6 U A 68 56.502 46.326 40.013 1.00 41.40 C\nATOM 1486 P U A 69 54.151 41.542 38.559 1.00 39.53 P\nATOM 1487 OP1 U A 69 53.485 40.463 37.781 1.00 45.74 O\nATOM 1488 OP2 U A 69 53.441 42.272 39.591 1.00 36.81 O\nATOM 1489 O5' U A 69 55.409 40.901 39.291 1.00 37.79 O\nATOM 1490 C5' U A 69 56.364 40.117 38.558 1.00 37.34 C\nATOM 1491 C4' U A 69 57.582 39.880 39.400 1.00 37.79 C\nATOM 1492 O4' U A 69 58.241 41.150 39.731 1.00 36.27 O\nATOM 1493 C3' U A 69 57.300 39.247 40.746 1.00 37.91 C\nATOM 1494 O3' U A 69 57.092 37.832 40.625 1.00 37.28 O\nATOM 1495 C2' U A 69 58.553 39.630 41.533 1.00 35.61 C\nATOM 1496 O2' U A 69 59.645 38.794 41.156 1.00 34.07 O\nATOM 1497 C1' U A 69 58.796 41.050 41.019 1.00 34.46 C\nATOM 1498 N1 U A 69 58.186 42.082 41.876 1.00 33.94 N\nATOM 1499 C2 U A 69 58.871 42.410 43.052 1.00 34.89 C\nATOM 1500 O2 U A 69 59.947 41.899 43.373 1.00 36.74 O\nATOM 1501 N3 U A 69 58.261 43.334 43.836 1.00 35.12 N\nATOM 1502 C4 U A 69 57.071 43.985 43.603 1.00 37.89 C\nATOM 1503 O4 U A 69 56.665 44.808 44.432 1.00 37.56 O\nATOM 1504 C5 U A 69 56.419 43.627 42.355 1.00 38.56 C\nATOM 1505 C6 U A 69 56.991 42.702 41.549 1.00 35.52 C\nATOM 1506 P C A 70 56.232 37.065 41.726 1.00 41.13 P\nATOM 1507 OP1 C A 70 55.792 35.757 41.056 1.00 42.55 O\nATOM 1508 OP2 C A 70 55.233 37.976 42.338 1.00 39.43 O\nATOM 1509 O5' C A 70 57.233 36.693 42.902 1.00 36.56 O\nATOM 1510 C5' C A 70 58.371 35.817 42.663 1.00 39.97 C\nATOM 1511 C4' C A 70 59.348 35.925 43.805 1.00 42.01 C\nATOM 1512 O4' C A 70 59.923 37.260 43.909 1.00 41.84 O\nATOM 1513 C3' C A 70 58.743 35.702 45.172 1.00 41.90 C\nATOM 1514 O3' C A 70 58.575 34.329 45.408 1.00 45.51 O\nATOM 1515 C2' C A 70 59.765 36.355 46.087 1.00 41.68 C\nATOM 1516 O2' C A 70 60.879 35.486 46.166 1.00 42.55 O\nATOM 1517 C1' C A 70 60.163 37.591 45.267 1.00 36.50 C\nATOM 1518 N1 C A 70 59.360 38.780 45.597 1.00 39.49 N\nATOM 1519 C2 C A 70 59.805 39.676 46.617 1.00 39.47 C\nATOM 1520 O2 C A 70 60.879 39.451 47.194 1.00 41.25 O\nATOM 1521 N3 C A 70 59.047 40.767 46.935 1.00 37.96 N\nATOM 1522 C4 C A 70 57.901 40.982 46.285 1.00 40.08 C\nATOM 1523 N4 C A 70 57.169 42.038 46.653 1.00 40.99 N\nATOM 1524 C5 C A 70 57.445 40.109 45.229 1.00 39.06 C\nATOM 1525 C6 C A 70 58.187 39.026 44.934 1.00 35.59 C\nATOM 1526 P G A 71 57.514 33.856 46.509 1.00 51.79 P\nATOM 1527 OP1 G A 71 57.674 32.367 46.524 1.00 50.10 O\nATOM 1528 OP2 G A 71 56.203 34.485 46.254 1.00 46.01 O\nATOM 1529 O5' G A 71 58.085 34.416 47.884 1.00 49.09 O\nATOM 1530 C5' G A 71 59.164 33.703 48.505 1.00 56.68 C\nATOM 1531 C4' G A 71 59.688 34.434 49.701 1.00 58.95 C\nATOM 1532 O4' G A 71 60.125 35.757 49.305 1.00 57.94 O\nATOM 1533 C3' G A 71 58.716 34.693 50.839 1.00 63.78 C\nATOM 1534 O3' G A 71 58.514 33.580 51.699 1.00 70.59 O\nATOM 1535 C2' G A 71 59.392 35.845 51.559 1.00 63.20 C\nATOM 1536 O2' G A 71 60.455 35.370 52.375 1.00 64.19 O\nATOM 1537 C1' G A 71 59.915 36.661 50.374 1.00 59.19 C\nATOM 1538 N9 G A 71 58.897 37.620 49.946 1.00 58.54 N\nATOM 1539 C8 G A 71 58.004 37.488 48.897 1.00 56.09 C\nATOM 1540 N7 G A 71 57.207 38.519 48.769 1.00 54.09 N\nATOM 1541 C5 G A 71 57.597 39.383 49.788 1.00 53.61 C\nATOM 1542 C6 G A 71 57.114 40.666 50.148 1.00 52.69 C\nATOM 1543 O6 G A 71 56.184 41.315 49.653 1.00 52.69 O\nATOM 1544 N1 G A 71 57.827 41.196 51.223 1.00 52.34 N\nATOM 1545 C2 G A 71 58.844 40.566 51.884 1.00 53.05 C\nATOM 1546 N2 G A 71 59.399 41.251 52.885 1.00 55.23 N\nATOM 1547 N3 G A 71 59.291 39.360 51.585 1.00 54.72 N\nATOM 1548 C4 G A 71 58.636 38.835 50.526 1.00 55.38 C\nATOM 1549 P C A 72 57.094 33.402 52.426 1.00 73.67 P\nATOM 1550 OP1 C A 72 57.177 32.132 53.187 1.00 76.79 O\nATOM 1551 OP2 C A 72 56.011 33.588 51.427 1.00 75.72 O\nATOM 1552 O5' C A 72 57.017 34.599 53.469 1.00 74.00 O\nATOM 1553 C5' C A 72 57.817 34.563 54.660 1.00 75.03 C\nATOM 1554 C4' C A 72 57.653 35.834 55.450 1.00 74.38 C\nATOM 1555 O4' C A 72 57.964 36.953 54.582 1.00 74.64 O\nATOM 1556 C3' C A 72 56.261 36.155 55.979 1.00 76.09 C\nATOM 1557 O3' C A 72 55.932 35.502 57.209 1.00 78.85 O\nATOM 1558 C2' C A 72 56.302 37.671 56.139 1.00 74.55 C\nATOM 1559 O2' C A 72 56.872 38.146 57.338 1.00 75.06 O\nATOM 1560 C1' C A 72 57.184 38.082 54.963 1.00 72.55 C\nATOM 1561 N1 C A 72 56.343 38.502 53.829 1.00 68.80 N\nATOM 1562 C2 C A 72 55.796 39.801 53.838 1.00 66.61 C\nATOM 1563 O2 C A 72 56.063 40.568 54.791 1.00 63.14 O\nATOM 1564 N3 C A 72 54.993 40.180 52.815 1.00 64.67 N\nATOM 1565 C4 C A 72 54.734 39.331 51.818 1.00 64.57 C\nATOM 1566 N4 C A 72 53.935 39.749 50.832 1.00 63.54 N\nATOM 1567 C5 C A 72 55.283 38.015 51.780 1.00 64.77 C\nATOM 1568 C6 C A 72 56.077 37.647 52.792 1.00 67.37 C\nATOM 1569 P A A 73 54.383 35.178 57.550 1.00 79.81 P\nATOM 1570 OP1 A A 73 54.333 34.483 58.872 1.00 81.24 O\nATOM 1571 OP2 A A 73 53.785 34.517 56.355 1.00 79.38 O\nATOM 1572 O5' A A 73 53.739 36.617 57.766 1.00 77.14 O\nATOM 1573 C5' A A 73 54.204 37.443 58.849 1.00 75.83 C\nATOM 1574 C4' A A 73 53.508 38.772 58.837 1.00 74.32 C\nATOM 1575 O4' A A 73 53.912 39.514 57.654 1.00 72.81 O\nATOM 1576 C3' A A 73 51.987 38.727 58.750 1.00 73.77 C\nATOM 1577 O3' A A 73 51.332 38.492 59.999 1.00 76.93 O\nATOM 1578 C2' A A 73 51.667 40.101 58.178 1.00 71.67 C\nATOM 1579 O2' A A 73 51.704 41.127 59.141 1.00 70.42 O\nATOM 1580 C1' A A 73 52.823 40.304 57.196 1.00 69.17 C\nATOM 1581 N9 A A 73 52.434 39.853 55.856 1.00 64.04 N\nATOM 1582 C8 A A 73 52.792 38.695 55.206 1.00 60.25 C\nATOM 1583 N7 A A 73 52.256 38.571 54.016 1.00 58.41 N\nATOM 1584 C5 A A 73 51.493 39.729 53.869 1.00 57.85 C\nATOM 1585 C6 A A 73 50.683 40.203 52.812 1.00 56.02 C\nATOM 1586 N6 A A 73 50.516 39.541 51.654 1.00 55.49 N\nATOM 1587 N1 A A 73 50.052 41.388 52.979 1.00 53.67 N\nATOM 1588 C2 A A 73 50.233 42.052 54.136 1.00 55.48 C\nATOM 1589 N3 A A 73 50.975 41.713 55.198 1.00 59.62 N\nATOM 1590 C4 A A 73 51.589 40.525 54.993 1.00 59.80 C\nATOM 1591 P C A 74 49.934 37.680 60.030 1.00 78.48 P\nATOM 1592 OP1 C A 74 49.485 37.580 61.446 1.00 80.11 O\nATOM 1593 OP2 C A 74 50.090 36.441 59.222 1.00 77.06 O\nATOM 1594 O5' C A 74 48.914 38.636 59.275 1.00 77.54 O\nATOM 1595 C5' C A 74 48.529 39.898 59.843 1.00 79.25 C\nATOM 1596 C4' C A 74 47.463 40.541 58.985 1.00 80.49 C\nATOM 1597 O4' C A 74 48.030 40.879 57.690 1.00 79.75 O\nATOM 1598 C3' C A 74 46.291 39.627 58.660 1.00 81.62 C\nATOM 1599 O3' C A 74 45.292 39.640 59.669 1.00 82.15 O\nATOM 1600 C2' C A 74 45.778 40.187 57.340 1.00 80.42 C\nATOM 1601 O2' C A 74 44.932 41.302 57.547 1.00 82.05 O\nATOM 1602 C1' C A 74 47.080 40.621 56.662 1.00 79.08 C\nATOM 1603 N1 C A 74 47.631 39.588 55.748 1.00 76.36 N\nATOM 1604 C2 C A 74 47.204 39.557 54.400 1.00 74.77 C\nATOM 1605 O2 C A 74 46.399 40.404 54.002 1.00 75.12 O\nATOM 1606 N3 C A 74 47.694 38.606 53.571 1.00 73.87 N\nATOM 1607 C4 C A 74 48.588 37.723 54.024 1.00 73.03 C\nATOM 1608 N4 C A 74 49.055 36.813 53.167 1.00 72.80 N\nATOM 1609 C5 C A 74 49.046 37.734 55.376 1.00 73.50 C\nATOM 1610 C6 C A 74 48.543 38.671 56.196 1.00 74.97 C\nATOM 1611 P C A 75 44.492 38.295 59.994 1.00 83.00 P\nATOM 1612 OP1 C A 75 43.435 38.637 60.974 1.00 84.71 O\nATOM 1613 OP2 C A 75 45.478 37.229 60.303 1.00 81.99 O\nATOM 1614 O5' C A 75 43.802 37.890 58.618 1.00 84.55 O\nATOM 1615 C5' C A 75 42.993 38.825 57.874 1.00 85.33 C\nATOM 1616 C4' C A 75 42.564 38.194 56.568 1.00 86.51 C\nATOM 1617 O4' C A 75 43.667 38.149 55.630 1.00 84.68 O\nATOM 1618 C3' C A 75 42.136 36.747 56.733 1.00 88.27 C\nATOM 1619 O3' C A 75 40.778 36.695 57.104 1.00 95.04 O\nATOM 1620 C2' C A 75 42.402 36.136 55.366 1.00 85.58 C\nATOM 1621 O2' C A 75 41.337 36.317 54.459 1.00 84.94 O\nATOM 1622 C1' C A 75 43.631 36.926 54.915 1.00 82.57 C\nATOM 1623 N1 C A 75 44.883 36.201 55.170 1.00 78.44 N\nATOM 1624 C2 C A 75 45.365 35.327 54.193 1.00 75.98 C\nATOM 1625 O2 C A 75 44.719 35.169 53.149 1.00 74.80 O\nATOM 1626 N3 C A 75 46.512 34.673 54.406 1.00 74.76 N\nATOM 1627 C4 C A 75 47.176 34.846 55.543 1.00 75.41 C\nATOM 1628 N4 C A 75 48.311 34.161 55.705 1.00 75.90 N\nATOM 1629 C5 C A 75 46.709 35.719 56.563 1.00 75.64 C\nATOM 1630 C6 C A 75 45.570 36.373 56.337 1.00 77.27 C\nATOM 1631 P A A 76 40.334 35.770 58.330 1.00 99.54 P\nATOM 1632 OP1 A A 76 41.267 36.020 59.481 1.00 99.74 O\nATOM 1633 OP2 A A 76 40.226 34.405 57.758 1.00 99.88 O\nATOM 1634 O5' A A 76 38.872 36.304 58.697 1.00100.19 O\nATOM 1635 C5' A A 76 38.666 37.596 59.323 1.00100.18 C\nATOM 1636 C4' A A 76 37.607 38.379 58.569 1.00100.19 C\nATOM 1637 O4' A A 76 36.479 37.500 58.278 1.00100.19 O\nATOM 1638 C3' A A 76 37.025 39.585 59.305 1.00100.19 C\nATOM 1639 O3' A A 76 36.428 40.400 58.274 1.00100.19 O\nATOM 1640 C2' A A 76 35.785 38.991 59.981 1.00100.19 C\nATOM 1641 O2' A A 76 34.780 39.945 60.283 1.00100.19 O\nATOM 1642 C1' A A 76 35.314 37.959 58.950 1.00100.19 C\nATOM 1643 N9 A A 76 34.598 36.785 59.488 1.00100.19 N\nATOM 1644 C8 A A 76 34.399 35.586 58.829 1.00100.19 C\nATOM 1645 N7 A A 76 33.715 34.701 59.522 1.00100.19 N\nATOM 1646 C5 A A 76 33.440 35.352 60.719 1.00100.19 C\nATOM 1647 C6 A A 76 32.739 34.948 61.881 1.00100.19 C\nATOM 1648 N6 A A 76 32.161 33.747 62.024 1.00100.19 N\nATOM 1649 N1 A A 76 32.652 35.835 62.902 1.00100.19 N\nATOM 1650 C2 A A 76 33.230 37.042 62.758 1.00100.19 C\nATOM 1651 N3 A A 76 33.911 37.538 61.720 1.00100.19 N\nATOM 1652 C4 A A 76 33.982 36.637 60.719 1.00100.19 C\nEND\n" } ], "options": [ { "label": "A", "value": "0.246", "unit": "" }, { "label": "B", "value": "0.337", "unit": "" }, { "label": "C", "value": "0.500", "unit": "" }, { "label": "D", "value": "0.754", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FRET-1UBQ", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1UBQ (ubiquitin; Lys48 and Lys63 are the two most studied chain-linkage sites), copied unchanged. Model a FRET donor as a point at atom NZ of Lys48 and an acceptor as a point at atom NZ of Lys63. Assume a Förster radius R0 = 2.50 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟短程探针对（R0=2.5 nm）标记在两个赖氨酸 NZ；不代表真实染料。", "inputs": [ { "name": "1UBQ-chainA.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 N MET A 1 27.340 24.430 2.614 1.00 9.67 N\nATOM 2 CA MET A 1 26.266 25.413 2.842 1.00 10.38 C\nATOM 3 C MET A 1 26.913 26.639 3.531 1.00 9.62 C\nATOM 4 O MET A 1 27.886 26.463 4.263 1.00 9.62 O\nATOM 5 CB MET A 1 25.112 24.880 3.649 1.00 13.77 C\nATOM 6 CG MET A 1 25.353 24.860 5.134 1.00 16.29 C\nATOM 7 SD MET A 1 23.930 23.959 5.904 1.00 17.17 S\nATOM 8 CE MET A 1 24.447 23.984 7.620 1.00 16.11 C\nATOM 9 N GLN A 2 26.335 27.770 3.258 1.00 9.27 N\nATOM 10 CA GLN A 2 26.850 29.021 3.898 1.00 9.07 C\nATOM 11 C GLN A 2 26.100 29.253 5.202 1.00 8.72 C\nATOM 12 O GLN A 2 24.865 29.024 5.330 1.00 8.22 O\nATOM 13 CB GLN A 2 26.733 30.148 2.905 1.00 14.46 C\nATOM 14 CG GLN A 2 26.882 31.546 3.409 1.00 17.01 C\nATOM 15 CD GLN A 2 26.786 32.562 2.270 1.00 20.10 C\nATOM 16 OE1 GLN A 2 27.783 33.160 1.870 1.00 21.89 O\nATOM 17 NE2 GLN A 2 25.562 32.733 1.806 1.00 19.49 N\nATOM 18 N ILE A 3 26.849 29.656 6.217 1.00 5.87 N\nATOM 19 CA ILE A 3 26.235 30.058 7.497 1.00 5.07 C\nATOM 20 C ILE A 3 26.882 31.428 7.862 1.00 4.01 C\nATOM 21 O ILE A 3 27.906 31.711 7.264 1.00 4.61 O\nATOM 22 CB ILE A 3 26.344 29.050 8.645 1.00 6.55 C\nATOM 23 CG1 ILE A 3 27.810 28.748 8.999 1.00 4.72 C\nATOM 24 CG2 ILE A 3 25.491 27.771 8.287 1.00 5.58 C\nATOM 25 CD1 ILE A 3 27.967 28.087 10.417 1.00 10.83 C\nATOM 26 N PHE A 4 26.214 32.097 8.771 1.00 4.55 N\nATOM 27 CA PHE A 4 26.772 33.436 9.197 1.00 4.68 C\nATOM 28 C PHE A 4 27.151 33.362 10.650 1.00 5.30 C\nATOM 29 O PHE A 4 26.350 32.778 11.395 1.00 5.58 O\nATOM 30 CB PHE A 4 25.695 34.498 8.946 1.00 4.83 C\nATOM 31 CG PHE A 4 25.288 34.609 7.499 1.00 7.97 C\nATOM 32 CD1 PHE A 4 24.147 33.966 7.038 1.00 6.69 C\nATOM 33 CD2 PHE A 4 26.136 35.346 6.640 1.00 8.34 C\nATOM 34 CE1 PHE A 4 23.812 34.031 5.677 1.00 9.10 C\nATOM 35 CE2 PHE A 4 25.810 35.392 5.267 1.00 10.61 C\nATOM 36 CZ PHE A 4 24.620 34.778 4.853 1.00 8.90 C\nATOM 37 N VAL A 5 28.260 33.943 11.096 1.00 4.44 N\nATOM 38 CA VAL A 5 28.605 33.965 12.503 1.00 3.87 C\nATOM 39 C VAL A 5 28.638 35.461 12.900 1.00 4.93 C\nATOM 40 O VAL A 5 29.522 36.103 12.320 1.00 6.84 O\nATOM 41 CB VAL A 5 29.963 33.317 12.814 1.00 2.99 C\nATOM 42 CG1 VAL A 5 30.211 33.394 14.304 1.00 5.28 C\nATOM 43 CG2 VAL A 5 29.957 31.838 12.352 1.00 9.13 C\nATOM 44 N LYS A 6 27.751 35.867 13.740 1.00 6.04 N\nATOM 45 CA LYS A 6 27.691 37.315 14.143 1.00 6.12 C\nATOM 46 C LYS A 6 28.469 37.475 15.420 1.00 6.57 C\nATOM 47 O LYS A 6 28.213 36.753 16.411 1.00 5.76 O\nATOM 48 CB LYS A 6 26.219 37.684 14.307 1.00 7.45 C\nATOM 49 CG LYS A 6 25.884 39.139 14.615 1.00 11.12 C\nATOM 50 CD LYS A 6 24.348 39.296 14.642 1.00 14.54 C\nATOM 51 CE LYS A 6 23.865 40.723 14.749 1.00 18.84 C\nATOM 52 NZ LYS A 6 22.375 40.720 14.907 1.00 20.55 N\nATOM 53 N THR A 7 29.426 38.430 15.446 1.00 7.41 N\nATOM 54 CA THR A 7 30.225 38.643 16.662 1.00 7.48 C\nATOM 55 C THR A 7 29.664 39.839 17.434 1.00 8.75 C\nATOM 56 O THR A 7 28.850 40.565 16.859 1.00 8.58 O\nATOM 57 CB THR A 7 31.744 38.879 16.299 1.00 9.61 C\nATOM 58 OG1 THR A 7 31.737 40.257 15.824 1.00 11.78 O\nATOM 59 CG2 THR A 7 32.260 37.969 15.171 1.00 9.17 C\nATOM 60 N LEU A 8 30.132 40.069 18.642 1.00 9.84 N\nATOM 61 CA LEU A 8 29.607 41.180 19.467 1.00 14.15 C\nATOM 62 C LEU A 8 30.075 42.538 18.984 1.00 17.37 C\nATOM 63 O LEU A 8 29.586 43.570 19.483 1.00 17.01 O\nATOM 64 CB LEU A 8 29.919 40.890 20.938 1.00 16.63 C\nATOM 65 CG LEU A 8 29.183 39.722 21.581 1.00 18.88 C\nATOM 66 CD1 LEU A 8 29.308 39.750 23.095 1.00 19.31 C\nATOM 67 CD2 LEU A 8 27.700 39.721 21.228 1.00 18.59 C\nATOM 68 N THR A 9 30.991 42.571 17.998 1.00 18.33 N\nATOM 69 CA THR A 9 31.422 43.940 17.553 1.00 19.24 C\nATOM 70 C THR A 9 30.755 44.351 16.277 1.00 19.48 C\nATOM 71 O THR A 9 31.207 45.268 15.566 1.00 23.14 O\nATOM 72 CB THR A 9 32.979 43.918 17.445 1.00 18.97 C\nATOM 73 OG1 THR A 9 33.174 43.067 16.265 1.00 20.24 O\nATOM 74 CG2 THR A 9 33.657 43.319 18.672 1.00 19.70 C\nATOM 75 N GLY A 10 29.721 43.673 15.885 1.00 19.43 N\nATOM 76 CA GLY A 10 28.978 43.960 14.678 1.00 18.74 C\nATOM 77 C GLY A 10 29.604 43.507 13.393 1.00 17.62 C\nATOM 78 O GLY A 10 29.219 43.981 12.301 1.00 19.74 O\nATOM 79 N LYS A 11 30.563 42.623 13.495 1.00 13.56 N\nATOM 80 CA LYS A 11 31.191 42.012 12.331 1.00 11.91 C\nATOM 81 C LYS A 11 30.459 40.666 12.130 1.00 10.18 C\nATOM 82 O LYS A 11 30.253 39.991 13.133 1.00 9.10 O\nATOM 83 CB LYS A 11 32.672 41.717 12.505 1.00 13.43 C\nATOM 84 CG LYS A 11 33.280 41.086 11.227 1.00 16.69 C\nATOM 85 CD LYS A 11 34.762 40.799 11.470 1.00 17.92 C\nATOM 86 CE LYS A 11 35.614 40.847 10.240 1.00 20.81 C\nATOM 87 NZ LYS A 11 35.100 40.073 9.101 1.00 21.93 N\nATOM 88 N THR A 12 30.163 40.338 10.886 1.00 9.63 N\nATOM 89 CA THR A 12 29.542 39.020 10.653 1.00 9.85 C\nATOM 90 C THR A 12 30.494 38.261 9.729 1.00 11.66 C\nATOM 91 O THR A 12 30.849 38.850 8.706 1.00 12.33 O\nATOM 92 CB THR A 12 28.113 39.049 10.015 1.00 10.85 C\nATOM 93 OG1 THR A 12 27.280 39.722 10.996 1.00 10.91 O\nATOM 94 CG2 THR A 12 27.588 37.635 9.715 1.00 9.63 C\nATOM 95 N ILE A 13 30.795 37.015 10.095 1.00 10.42 N\nATOM 96 CA ILE A 13 31.720 36.289 9.176 1.00 11.84 C\nATOM 97 C ILE A 13 30.955 35.211 8.459 1.00 10.55 C\nATOM 98 O ILE A 13 30.025 34.618 9.040 1.00 11.92 O\nATOM 99 CB ILE A 13 32.995 35.883 9.934 1.00 14.86 C\nATOM 100 CG1 ILE A 13 33.306 34.381 9.840 1.00 14.87 C\nATOM 101 CG2 ILE A 13 33.109 36.381 11.435 1.00 17.08 C\nATOM 102 CD1 ILE A 13 34.535 34.028 10.720 1.00 16.46 C\nATOM 103 N THR A 14 31.244 34.986 7.197 1.00 9.39 N\nATOM 104 CA THR A 14 30.505 33.884 6.512 1.00 9.63 C\nATOM 105 C THR A 14 31.409 32.680 6.446 1.00 11.20 C\nATOM 106 O THR A 14 32.619 32.812 6.125 1.00 11.63 O\nATOM 107 CB THR A 14 30.091 34.393 5.078 1.00 10.38 C\nATOM 108 OG1 THR A 14 31.440 34.513 4.487 1.00 16.30 O\nATOM 109 CG2 THR A 14 29.420 35.756 5.119 1.00 11.66 C\nATOM 110 N LEU A 15 30.884 31.485 6.666 1.00 8.29 N\nATOM 111 CA LEU A 15 31.677 30.275 6.639 1.00 9.03 C\nATOM 112 C LEU A 15 31.022 29.288 5.665 1.00 8.59 C\nATOM 113 O LEU A 15 29.809 29.395 5.545 1.00 7.79 O\nATOM 114 CB LEU A 15 31.562 29.686 8.045 1.00 11.08 C\nATOM 115 CG LEU A 15 32.631 29.444 9.060 1.00 15.79 C\nATOM 116 CD1 LEU A 15 33.814 30.390 9.030 1.00 15.88 C\nATOM 117 CD2 LEU A 15 31.945 29.449 10.436 1.00 15.27 C\nATOM 118 N GLU A 16 31.834 28.412 5.125 1.00 11.04 N\nATOM 119 CA GLU A 16 31.220 27.341 4.275 1.00 11.50 C\nATOM 120 C GLU A 16 31.440 26.079 5.080 1.00 10.13 C\nATOM 121 O GLU A 16 32.576 25.802 5.461 1.00 9.83 O\nATOM 122 CB GLU A 16 31.827 27.262 2.894 1.00 17.22 C\nATOM 123 CG GLU A 16 31.363 28.410 1.962 1.00 23.33 C\nATOM 124 CD GLU A 16 31.671 28.291 0.498 1.00 26.99 C\nATOM 125 OE1 GLU A 16 30.869 28.621 -0.366 1.00 28.86 O\nATOM 126 OE2 GLU A 16 32.835 27.861 0.278 1.00 28.90 O\nATOM 127 N VAL A 17 30.310 25.458 5.384 1.00 8.99 N\nATOM 128 CA VAL A 17 30.288 24.245 6.193 1.00 8.85 C\nATOM 129 C VAL A 17 29.279 23.227 5.641 1.00 8.04 C\nATOM 130 O VAL A 17 28.478 23.522 4.725 1.00 8.99 O\nATOM 131 CB VAL A 17 29.903 24.590 7.665 1.00 9.78 C\nATOM 132 CG1 VAL A 17 30.862 25.496 8.389 1.00 12.05 C\nATOM 133 CG2 VAL A 17 28.476 25.135 7.705 1.00 10.54 C\nATOM 134 N GLU A 18 29.380 22.057 6.232 1.00 7.29 N\nATOM 135 CA GLU A 18 28.468 20.940 5.980 1.00 7.08 C\nATOM 136 C GLU A 18 27.819 20.609 7.316 1.00 6.45 C\nATOM 137 O GLU A 18 28.449 20.674 8.360 1.00 5.28 O\nATOM 138 CB GLU A 18 29.213 19.697 5.506 1.00 10.28 C\nATOM 139 CG GLU A 18 29.728 19.755 4.060 1.00 12.65 C\nATOM 140 CD GLU A 18 28.754 20.061 2.978 1.00 14.15 C\nATOM 141 OE1 GLU A 18 27.546 19.992 2.985 1.00 14.33 O\nATOM 142 OE2 GLU A 18 29.336 20.423 1.904 1.00 18.17 O\nATOM 143 N PRO A 19 26.559 20.220 7.288 1.00 7.24 N\nATOM 144 CA PRO A 19 25.829 19.825 8.494 1.00 7.07 C\nATOM 145 C PRO A 19 26.541 18.732 9.251 1.00 6.65 C\nATOM 146 O PRO A 19 26.333 18.536 10.457 1.00 6.37 O\nATOM 147 CB PRO A 19 24.469 19.332 7.952 1.00 7.61 C\nATOM 148 CG PRO A 19 24.299 20.134 6.704 1.00 8.16 C\nATOM 149 CD PRO A 19 25.714 20.108 6.073 1.00 7.49 C\nATOM 150 N SER A 20 27.361 17.959 8.559 1.00 6.80 N\nATOM 151 CA SER A 20 28.054 16.835 9.210 1.00 6.28 C\nATOM 152 C SER A 20 29.258 17.318 9.984 1.00 8.45 C\nATOM 153 O SER A 20 29.930 16.477 10.606 1.00 7.26 O\nATOM 154 CB SER A 20 28.523 15.820 8.182 1.00 8.57 C\nATOM 155 OG SER A 20 28.946 16.445 6.967 1.00 11.13 O\nATOM 156 N ASP A 21 29.599 18.599 9.828 1.00 7.50 N\nATOM 157 CA ASP A 21 30.796 19.083 10.566 1.00 7.70 C\nATOM 158 C ASP A 21 30.491 19.162 12.040 1.00 7.08 C\nATOM 159 O ASP A 21 29.367 19.523 12.441 1.00 8.11 O\nATOM 160 CB ASP A 21 31.155 20.515 10.048 1.00 11.00 C\nATOM 161 CG ASP A 21 31.923 20.436 8.755 1.00 15.32 C\nATOM 162 OD1 ASP A 21 32.493 19.374 8.456 1.00 18.03 O\nATOM 163 OD2 ASP A 21 31.838 21.402 7.968 1.00 14.36 O\nATOM 164 N THR A 22 31.510 18.936 12.852 1.00 5.37 N\nATOM 165 CA THR A 22 31.398 19.064 14.286 1.00 6.01 C\nATOM 166 C THR A 22 31.593 20.553 14.655 1.00 8.01 C\nATOM 167 O THR A 22 32.159 21.311 13.861 1.00 8.11 O\nATOM 168 CB THR A 22 32.492 18.193 14.995 1.00 8.92 C\nATOM 169 OG1 THR A 22 33.778 18.739 14.516 1.00 10.22 O\nATOM 170 CG2 THR A 22 32.352 16.700 14.630 1.00 9.65 C\nATOM 171 N ILE A 23 31.113 20.863 15.860 1.00 8.32 N\nATOM 172 CA ILE A 23 31.288 22.201 16.417 1.00 9.92 C\nATOM 173 C ILE A 23 32.776 22.519 16.577 1.00 10.01 C\nATOM 174 O ILE A 23 33.233 23.659 16.384 1.00 8.71 O\nATOM 175 CB ILE A 23 30.520 22.300 17.764 1.00 10.78 C\nATOM 176 CG1 ILE A 23 29.006 22.043 17.442 1.00 11.38 C\nATOM 177 CG2 ILE A 23 30.832 23.699 18.358 1.00 10.90 C\nATOM 178 CD1 ILE A 23 28.407 22.948 16.366 1.00 12.30 C\nATOM 179 N GLU A 24 33.548 21.526 16.950 1.00 9.54 N\nATOM 180 CA GLU A 24 35.031 21.722 17.069 1.00 11.81 C\nATOM 181 C GLU A 24 35.615 22.190 15.759 1.00 11.14 C\nATOM 182 O GLU A 24 36.532 23.046 15.724 1.00 10.62 O\nATOM 183 CB GLU A 24 35.667 20.383 17.447 1.00 19.24 C\nATOM 184 CG GLU A 24 37.128 20.293 17.872 1.00 27.76 C\nATOM 185 CD GLU A 24 37.561 18.851 18.082 1.00 32.92 C\nATOM 186 OE1 GLU A 24 37.758 18.024 17.195 1.00 34.80 O\nATOM 187 OE2 GLU A 24 37.628 18.599 19.313 1.00 36.51 O\nATOM 188 N ASN A 25 35.139 21.624 14.662 1.00 9.43 N\nATOM 189 CA ASN A 25 35.590 21.945 13.302 1.00 10.96 C\nATOM 190 C ASN A 25 35.238 23.382 12.920 1.00 9.68 C\nATOM 191 O ASN A 25 36.066 24.109 12.333 1.00 9.33 O\nATOM 192 CB ASN A 25 35.064 20.957 12.255 1.00 16.78 C\nATOM 193 CG ASN A 25 35.541 21.418 10.871 1.00 22.31 C\nATOM 194 OD1 ASN A 25 36.772 21.623 10.676 1.00 25.66 O\nATOM 195 ND2 ASN A 25 34.628 21.595 9.920 1.00 24.70 N\nATOM 196 N VAL A 26 34.007 23.745 13.250 1.00 6.52 N\nATOM 197 CA VAL A 26 33.533 25.097 12.978 1.00 5.53 C\nATOM 198 C VAL A 26 34.441 26.099 13.684 1.00 4.42 C\nATOM 199 O VAL A 26 34.883 27.090 13.093 1.00 3.40 O\nATOM 200 CB VAL A 26 32.060 25.257 13.364 1.00 3.86 C\nATOM 201 CG1 VAL A 26 31.684 26.749 13.342 1.00 7.25 C\nATOM 202 CG2 VAL A 26 31.152 24.421 12.477 1.00 8.12 C\nATOM 203 N LYS A 27 34.734 25.822 14.949 1.00 2.64 N\nATOM 204 CA LYS A 27 35.596 26.715 15.736 1.00 4.14 C\nATOM 205 C LYS A 27 36.975 26.826 15.107 1.00 5.58 C\nATOM 206 O LYS A 27 37.579 27.926 15.159 1.00 4.11 O\nATOM 207 CB LYS A 27 35.715 26.203 17.172 1.00 3.97 C\nATOM 208 CG LYS A 27 34.343 26.445 17.898 1.00 7.45 C\nATOM 209 CD LYS A 27 34.509 26.077 19.360 1.00 9.02 C\nATOM 210 CE LYS A 27 33.206 26.311 20.122 1.00 12.90 C\nATOM 211 NZ LYS A 27 33.455 25.910 21.546 1.00 15.47 N\nATOM 212 N ALA A 28 37.499 25.743 14.571 1.00 6.61 N\nATOM 213 CA ALA A 28 38.794 25.761 13.880 1.00 7.74 C\nATOM 214 C ALA A 28 38.728 26.591 12.611 1.00 9.17 C\nATOM 215 O ALA A 28 39.704 27.346 12.277 1.00 11.45 O\nATOM 216 CB ALA A 28 39.285 24.336 13.566 1.00 7.68 C\nATOM 217 N LYS A 29 37.633 26.543 11.867 1.00 8.96 N\nATOM 218 CA LYS A 29 37.471 27.391 10.668 1.00 7.90 C\nATOM 219 C LYS A 29 37.441 28.882 11.052 1.00 6.92 C\nATOM 220 O LYS A 29 38.020 29.772 10.382 1.00 6.87 O\nATOM 221 CB LYS A 29 36.193 27.058 9.911 1.00 10.28 C\nATOM 222 CG LYS A 29 36.153 25.620 9.409 1.00 14.94 C\nATOM 223 CD LYS A 29 34.758 25.280 8.900 1.00 19.69 C\nATOM 224 CE LYS A 29 34.793 24.264 7.767 1.00 22.63 C\nATOM 225 NZ LYS A 29 34.914 24.944 6.441 1.00 24.98 N\nATOM 226 N ILE A 30 36.811 29.170 12.192 1.00 4.57 N\nATOM 227 CA ILE A 30 36.731 30.570 12.645 1.00 5.58 C\nATOM 228 C ILE A 30 38.148 30.981 13.069 1.00 7.26 C\nATOM 229 O ILE A 30 38.544 32.150 12.856 1.00 9.46 O\nATOM 230 CB ILE A 30 35.708 30.776 13.806 1.00 5.36 C\nATOM 231 CG1 ILE A 30 34.228 30.630 13.319 1.00 2.94 C\nATOM 232 CG2 ILE A 30 35.874 32.138 14.512 1.00 2.78 C\nATOM 233 CD1 ILE A 30 33.284 30.504 14.552 1.00 2.00 C\nATOM 234 N GLN A 31 38.883 30.110 13.713 1.00 7.06 N\nATOM 235 CA GLN A 31 40.269 30.508 14.115 1.00 8.67 C\nATOM 236 C GLN A 31 41.092 30.808 12.851 1.00 10.90 C\nATOM 237 O GLN A 31 41.828 31.808 12.681 1.00 9.63 O\nATOM 238 CB GLN A 31 40.996 29.399 14.865 1.00 9.12 C\nATOM 239 CG GLN A 31 42.445 29.848 15.182 1.00 10.76 C\nATOM 240 CD GLN A 31 43.090 28.828 16.095 1.00 13.78 C\nATOM 241 OE1 GLN A 31 42.770 27.655 15.906 1.00 14.48 O\nATOM 242 NE2 GLN A 31 43.898 29.252 17.050 1.00 14.76 N\nATOM 243 N ASP A 32 41.001 29.878 11.931 1.00 10.93 N\nATOM 244 CA ASP A 32 41.718 30.022 10.643 1.00 14.01 C\nATOM 245 C ASP A 32 41.399 31.338 9.967 1.00 14.04 C\nATOM 246 O ASP A 32 42.260 32.036 9.381 1.00 13.39 O\nATOM 247 CB ASP A 32 41.398 28.780 9.810 1.00 18.01 C\nATOM 248 CG ASP A 32 42.626 28.557 8.928 1.00 24.33 C\nATOM 249 OD1 ASP A 32 43.666 28.262 9.539 1.00 26.29 O\nATOM 250 OD2 ASP A 32 42.430 28.812 7.728 1.00 25.17 O\nATOM 251 N LYS A 33 40.117 31.750 9.988 1.00 14.22 N\nATOM 252 CA LYS A 33 39.808 32.994 9.233 1.00 14.00 C\nATOM 253 C LYS A 33 39.837 34.271 9.995 1.00 12.37 C\nATOM 254 O LYS A 33 40.164 35.323 9.345 1.00 12.17 O\nATOM 255 CB LYS A 33 38.615 32.801 8.320 1.00 18.62 C\nATOM 256 CG LYS A 33 37.220 32.822 8.827 1.00 24.00 C\nATOM 257 CD LYS A 33 36.351 33.613 7.838 1.00 27.61 C\nATOM 258 CE LYS A 33 36.322 32.944 6.477 1.00 27.64 C\nATOM 259 NZ LYS A 33 35.768 33.945 5.489 1.00 30.06 N\nATOM 260 N GLU A 34 39.655 34.335 11.285 1.00 10.11 N\nATOM 261 CA GLU A 34 39.676 35.547 12.072 1.00 10.07 C\nATOM 262 C GLU A 34 40.675 35.527 13.200 1.00 9.32 C\nATOM 263 O GLU A 34 40.814 36.528 13.911 1.00 11.61 O\nATOM 264 CB GLU A 34 38.290 35.814 12.698 1.00 14.77 C\nATOM 265 CG GLU A 34 37.156 35.985 11.688 1.00 18.75 C\nATOM 266 CD GLU A 34 37.192 37.361 11.033 1.00 22.28 C\nATOM 267 OE1 GLU A 34 37.519 38.360 11.645 1.00 21.95 O\nATOM 268 OE2 GLU A 34 36.861 37.320 9.822 1.00 25.19 O\nATOM 269 N GLY A 35 41.317 34.393 13.432 1.00 7.22 N\nATOM 270 CA GLY A 35 42.345 34.269 14.431 1.00 6.29 C\nATOM 271 C GLY A 35 41.949 34.076 15.842 1.00 6.93 C\nATOM 272 O GLY A 35 42.829 34.000 16.739 1.00 7.41 O\nATOM 273 N ILE A 36 40.642 33.916 16.112 1.00 5.86 N\nATOM 274 CA ILE A 36 40.226 33.716 17.509 1.00 6.07 C\nATOM 275 C ILE A 36 40.449 32.278 17.945 1.00 6.36 C\nATOM 276 O ILE A 36 39.936 31.336 17.315 1.00 6.18 O\nATOM 277 CB ILE A 36 38.693 34.106 17.595 1.00 7.47 C\nATOM 278 CG1 ILE A 36 38.471 35.546 17.045 1.00 8.52 C\nATOM 279 CG2 ILE A 36 38.146 33.932 19.027 1.00 7.36 C\nATOM 280 CD1 ILE A 36 36.958 35.746 16.680 1.00 9.49 C\nATOM 281 N PRO A 37 41.189 32.085 19.031 1.00 8.65 N\nATOM 282 CA PRO A 37 41.461 30.751 19.594 1.00 9.18 C\nATOM 283 C PRO A 37 40.168 30.026 19.918 1.00 9.85 C\nATOM 284 O PRO A 37 39.264 30.662 20.521 1.00 8.51 O\nATOM 285 CB PRO A 37 42.195 31.142 20.913 1.00 11.42 C\nATOM 286 CG PRO A 37 42.904 32.414 20.553 1.00 9.27 C\nATOM 287 CD PRO A 37 41.822 33.188 19.813 1.00 8.33 C\nATOM 288 N PRO A 38 40.059 28.758 19.607 1.00 8.71 N\nATOM 289 CA PRO A 38 38.817 28.020 19.889 1.00 9.08 C\nATOM 290 C PRO A 38 38.421 28.048 21.341 1.00 9.28 C\nATOM 291 O PRO A 38 37.213 28.036 21.704 1.00 6.50 O\nATOM 292 CB PRO A 38 39.090 26.629 19.325 1.00 10.31 C\nATOM 293 CG PRO A 38 40.082 26.904 18.198 1.00 10.81 C\nATOM 294 CD PRO A 38 41.035 27.909 18.879 1.00 12.00 C\nATOM 295 N ASP A 39 39.374 28.090 22.240 1.00 11.20 N\nATOM 296 CA ASP A 39 39.063 28.063 23.695 1.00 14.96 C\nATOM 297 C ASP A 39 38.365 29.335 24.159 1.00 13.99 C\nATOM 298 O ASP A 39 37.684 29.390 25.221 1.00 13.75 O\nATOM 299 CB ASP A 39 40.340 27.692 24.468 1.00 24.16 C\nATOM 300 CG ASP A 39 40.559 28.585 25.675 1.00 31.06 C\nATOM 301 OD1 ASP A 39 40.716 29.809 25.456 1.00 35.55 O\nATOM 302 OD2 ASP A 39 40.549 28.090 26.840 1.00 34.22 O\nATOM 303 N GLN A 40 38.419 30.373 23.341 1.00 11.60 N\nATOM 304 CA GLN A 40 37.738 31.637 23.712 1.00 10.76 C\nATOM 305 C GLN A 40 36.334 31.742 23.087 1.00 8.01 C\nATOM 306 O GLN A 40 35.574 32.618 23.483 1.00 8.96 O\nATOM 307 CB GLN A 40 38.528 32.854 23.182 1.00 11.14 C\nATOM 308 CG GLN A 40 39.919 32.854 23.840 1.00 14.85 C\nATOM 309 CD GLN A 40 40.760 34.036 23.394 1.00 16.11 C\nATOM 310 OE1 GLN A 40 41.975 34.008 23.624 1.00 20.52 O\nATOM 311 NE2 GLN A 40 40.140 35.007 22.775 1.00 18.16 N\nATOM 312 N GLN A 41 36.000 30.860 22.172 1.00 6.52 N\nATOM 313 CA GLN A 41 34.738 30.875 21.473 1.00 3.87 C\nATOM 314 C GLN A 41 33.589 30.189 22.181 1.00 4.79 C\nATOM 315 O GLN A 41 33.580 29.009 22.499 1.00 6.34 O\nATOM 316 CB GLN A 41 34.876 30.237 20.066 1.00 4.20 C\nATOM 317 CG GLN A 41 36.012 30.860 19.221 1.00 3.20 C\nATOM 318 CD GLN A 41 36.083 30.194 17.875 1.00 4.89 C\nATOM 319 OE1 GLN A 41 35.048 29.702 17.393 1.00 5.21 O\nATOM 320 NE2 GLN A 41 37.228 30.126 17.233 1.00 7.13 N\nATOM 321 N ARG A 42 32.478 30.917 22.269 1.00 5.73 N\nATOM 322 CA ARG A 42 31.200 30.329 22.780 1.00 6.97 C\nATOM 323 C ARG A 42 30.210 30.509 21.650 1.00 7.15 C\nATOM 324 O ARG A 42 29.978 31.726 21.269 1.00 7.33 O\nATOM 325 CB ARG A 42 30.847 30.931 24.118 1.00 13.23 C\nATOM 326 CG ARG A 42 29.412 30.796 24.598 1.00 21.27 C\nATOM 327 CD ARG A 42 29.271 31.314 26.016 1.00 26.14 C\nATOM 328 NE ARG A 42 27.875 31.317 26.443 1.00 32.26 N\nATOM 329 CZ ARG A 42 27.132 32.423 26.574 1.00 34.32 C\nATOM 330 NH1 ARG A 42 27.630 33.656 26.461 1.00 35.30 N\nATOM 331 NH2 ARG A 42 25.810 32.299 26.732 1.00 36.39 N\nATOM 332 N LEU A 43 29.694 29.436 21.054 1.00 4.65 N\nATOM 333 CA LEU A 43 28.762 29.573 19.906 1.00 3.51 C\nATOM 334 C LEU A 43 27.331 29.317 20.364 1.00 5.56 C\nATOM 335 O LEU A 43 27.101 28.346 21.097 1.00 4.19 O\nATOM 336 CB LEU A 43 29.151 28.655 18.755 1.00 3.74 C\nATOM 337 CG LEU A 43 30.416 28.912 17.980 1.00 6.32 C\nATOM 338 CD1 LEU A 43 30.738 27.693 17.122 1.00 9.55 C\nATOM 339 CD2 LEU A 43 30.205 30.168 17.129 1.00 6.41 C\nATOM 340 N ILE A 44 26.436 30.232 20.004 1.00 4.58 N\nATOM 341 CA ILE A 44 25.034 30.170 20.401 1.00 5.55 C\nATOM 342 C ILE A 44 24.101 30.149 19.196 1.00 5.46 C\nATOM 343 O ILE A 44 24.196 30.948 18.287 1.00 6.04 O\nATOM 344 CB ILE A 44 24.639 31.426 21.286 1.00 6.80 C\nATOM 345 CG1 ILE A 44 25.646 31.670 22.421 1.00 10.31 C\nATOM 346 CG2 ILE A 44 23.181 31.309 21.824 1.00 7.39 C\nATOM 347 CD1 ILE A 44 25.778 30.436 23.356 1.00 13.90 C\nATOM 348 N PHE A 45 23.141 29.187 19.241 1.00 6.75 N\nATOM 349 CA PHE A 45 22.126 29.062 18.183 1.00 4.70 C\nATOM 350 C PHE A 45 20.835 28.629 18.904 1.00 6.34 C\nATOM 351 O PHE A 45 20.821 27.734 19.749 1.00 5.45 O\nATOM 352 CB PHE A 45 22.494 28.057 17.109 1.00 5.51 C\nATOM 353 CG PHE A 45 21.447 27.869 16.026 1.00 5.98 C\nATOM 354 CD1 PHE A 45 21.325 28.813 15.005 1.00 6.86 C\nATOM 355 CD2 PHE A 45 20.638 26.735 16.053 1.00 5.87 C\nATOM 356 CE1 PHE A 45 20.369 28.648 14.001 1.00 6.68 C\nATOM 357 CE2 PHE A 45 19.677 26.539 15.051 1.00 6.64 C\nATOM 358 CZ PHE A 45 19.593 27.465 14.021 1.00 6.84 C\nATOM 359 N ALA A 46 19.810 29.378 18.578 1.00 6.53 N\nATOM 360 CA ALA A 46 18.443 29.143 19.083 1.00 7.15 C\nATOM 361 C ALA A 46 18.453 28.941 20.591 1.00 9.00 C\nATOM 362 O ALA A 46 17.860 27.994 21.128 1.00 11.15 O\nATOM 363 CB ALA A 46 17.864 27.977 18.346 1.00 8.99 C\nATOM 364 N GLY A 47 19.172 29.808 21.243 1.00 9.35 N\nATOM 365 CA GLY A 47 19.399 29.894 22.655 1.00 11.68 C\nATOM 366 C GLY A 47 20.083 28.729 23.321 1.00 11.14 C\nATOM 367 O GLY A 47 19.991 28.584 24.561 1.00 13.93 O\nATOM 368 N LYS A 48 20.801 27.931 22.578 1.00 10.47 N\nATOM 369 CA LYS A 48 21.550 26.796 23.133 1.00 8.82 C\nATOM 370 C LYS A 48 23.046 27.087 22.913 1.00 7.68 C\nATOM 371 O LYS A 48 23.383 27.627 21.870 1.00 6.47 O\nATOM 372 CB LYS A 48 21.242 25.519 22.391 1.00 9.74 C\nATOM 373 CG LYS A 48 19.762 25.077 22.455 1.00 14.14 C\nATOM 374 CD LYS A 48 19.634 23.885 21.531 1.00 16.32 C\nATOM 375 CE LYS A 48 18.791 24.221 20.313 1.00 20.04 C\nATOM 376 NZ LYS A 48 17.440 24.655 20.827 1.00 23.92 N\nATOM 377 N GLN A 49 23.880 26.727 23.851 1.00 8.89 N\nATOM 378 CA GLN A 49 25.349 26.872 23.643 1.00 7.18 C\nATOM 379 C GLN A 49 25.743 25.586 22.922 1.00 8.23 C\nATOM 380 O GLN A 49 25.325 24.489 23.378 1.00 9.70 O\nATOM 381 CB GLN A 49 26.070 27.025 24.960 1.00 11.67 C\nATOM 382 CG GLN A 49 27.553 27.356 24.695 1.00 15.82 C\nATOM 383 CD GLN A 49 28.262 27.576 26.020 1.00 20.21 C\nATOM 384 OE1 GLN A 49 29.189 26.840 26.335 1.00 23.23 O\nATOM 385 NE2 GLN A 49 27.777 28.585 26.739 1.00 20.67 N\nATOM 386 N LEU A 50 26.465 25.689 21.833 1.00 6.51 N\nATOM 387 CA LEU A 50 26.826 24.521 21.012 1.00 7.41 C\nATOM 388 C LEU A 50 27.994 23.781 21.643 1.00 8.27 C\nATOM 389 O LEU A 50 28.904 24.444 22.098 1.00 8.34 O\nATOM 390 CB LEU A 50 27.043 24.992 19.571 1.00 7.13 C\nATOM 391 CG LEU A 50 25.931 25.844 18.959 1.00 7.53 C\nATOM 392 CD1 LEU A 50 26.203 26.083 17.471 1.00 8.14 C\nATOM 393 CD2 LEU A 50 24.577 25.190 19.079 1.00 9.11 C\nATOM 394 N GLU A 51 27.942 22.448 21.648 1.00 9.43 N\nATOM 395 CA GLU A 51 29.015 21.657 22.288 1.00 11.90 C\nATOM 396 C GLU A 51 29.942 21.106 21.240 1.00 11.49 C\nATOM 397 O GLU A 51 29.470 20.677 20.190 1.00 9.88 O\nATOM 398 CB GLU A 51 28.348 20.540 23.066 1.00 16.56 C\nATOM 399 CG GLU A 51 29.247 19.456 23.705 1.00 26.06 C\nATOM 400 CD GLU A 51 28.722 19.047 25.066 1.00 29.86 C\nATOM 401 OE1 GLU A 51 29.139 18.132 25.746 1.00 32.13 O\nATOM 402 OE2 GLU A 51 27.777 19.842 25.367 1.00 33.44 O\nATOM 403 N ASP A 52 31.233 21.090 21.459 1.00 12.71 N\nATOM 404 CA ASP A 52 32.262 20.670 20.514 1.00 16.56 C\nATOM 405 C ASP A 52 32.128 19.364 19.750 1.00 15.83 C\nATOM 406 O ASP A 52 32.546 19.317 18.558 1.00 17.21 O\nATOM 407 CB ASP A 52 33.638 20.716 21.242 1.00 21.05 C\nATOM 408 CG ASP A 52 34.174 22.129 21.354 1.00 25.12 C\nATOM 409 OD1 ASP A 52 35.252 22.322 21.958 1.00 28.37 O\nATOM 410 OD2 ASP A 52 33.544 23.086 20.883 1.00 25.82 O\nATOM 411 N GLY A 53 31.697 18.311 20.406 1.00 15.00 N\nATOM 412 CA GLY A 53 31.568 16.962 19.825 1.00 11.77 C\nATOM 413 C GLY A 53 30.320 16.698 19.051 1.00 11.10 C\nATOM 414 O GLY A 53 30.198 15.657 18.366 1.00 11.25 O\nATOM 415 N ARG A 54 29.340 17.594 19.076 1.00 8.53 N\nATOM 416 CA ARG A 54 28.108 17.439 18.276 1.00 9.05 C\nATOM 417 C ARG A 54 28.375 17.999 16.887 1.00 8.96 C\nATOM 418 O ARG A 54 29.326 18.786 16.690 1.00 11.60 O\nATOM 419 CB ARG A 54 26.926 18.191 18.892 1.00 7.97 C\nATOM 420 CG ARG A 54 26.621 17.799 20.352 1.00 9.62 C\nATOM 421 CD ARG A 54 26.010 16.370 20.280 1.00 12.20 C\nATOM 422 NE ARG A 54 26.975 15.521 20.942 1.00 18.23 N\nATOM 423 CZ ARG A 54 27.603 14.423 20.655 1.00 22.08 C\nATOM 424 NH1 ARG A 54 27.479 13.733 19.537 1.00 23.38 N\nATOM 425 NH2 ARG A 54 28.519 13.967 21.550 1.00 25.50 N\nATOM 426 N THR A 55 27.510 17.689 15.954 1.00 9.05 N\nATOM 427 CA THR A 55 27.574 18.192 14.563 1.00 9.03 C\nATOM 428 C THR A 55 26.482 19.280 14.432 1.00 8.15 C\nATOM 429 O THR A 55 25.609 19.388 15.287 1.00 5.91 O\nATOM 430 CB THR A 55 27.299 17.055 13.533 1.00 11.15 C\nATOM 431 OG1 THR A 55 25.925 16.611 13.913 1.00 11.95 O\nATOM 432 CG2 THR A 55 28.236 15.864 13.558 1.00 11.71 C\nATOM 433 N LEU A 56 26.585 20.063 13.378 1.00 6.91 N\nATOM 434 CA LEU A 56 25.594 21.109 13.072 1.00 8.29 C\nATOM 435 C LEU A 56 24.241 20.436 12.857 1.00 8.05 C\nATOM 436 O LEU A 56 23.264 20.951 13.329 1.00 10.17 O\nATOM 437 CB LEU A 56 26.084 21.888 11.833 1.00 6.60 C\nATOM 438 CG LEU A 56 27.426 22.616 11.902 1.00 7.73 C\nATOM 439 CD1 LEU A 56 27.718 23.341 10.578 1.00 9.85 C\nATOM 440 CD2 LEU A 56 27.380 23.721 12.955 1.00 8.64 C\nATOM 441 N SER A 57 24.240 19.233 12.246 1.00 8.92 N\nATOM 442 CA SER A 57 22.924 18.583 12.025 1.00 9.00 C\nATOM 443 C SER A 57 22.229 18.244 13.325 1.00 9.44 C\nATOM 444 O SER A 57 20.963 18.253 13.395 1.00 10.91 O\nATOM 445 CB SER A 57 23.059 17.326 11.154 1.00 10.32 C\nATOM 446 OG SER A 57 23.914 16.395 11.755 1.00 13.59 O\nATOM 447 N ASP A 58 22.997 17.978 14.366 1.00 9.11 N\nATOM 448 CA ASP A 58 22.418 17.638 15.693 1.00 7.91 C\nATOM 449 C ASP A 58 21.460 18.737 16.163 1.00 9.12 C\nATOM 450 O ASP A 58 20.497 18.506 16.900 1.00 8.61 O\nATOM 451 CB ASP A 58 23.461 17.331 16.741 1.00 8.41 C\nATOM 452 CG ASP A 58 24.184 16.016 16.619 1.00 11.50 C\nATOM 453 OD1 ASP A 58 25.303 15.894 17.152 1.00 10.05 O\nATOM 454 OD2 ASP A 58 23.572 15.107 15.975 1.00 11.70 O\nATOM 455 N TYR A 59 21.846 19.954 15.905 1.00 7.97 N\nATOM 456 CA TYR A 59 21.079 21.149 16.251 1.00 8.45 C\nATOM 457 C TYR A 59 20.142 21.590 15.149 1.00 10.98 C\nATOM 458 O TYR A 59 19.499 22.645 15.321 1.00 12.95 O\nATOM 459 CB TYR A 59 22.085 22.254 16.581 1.00 7.94 C\nATOM 460 CG TYR A 59 22.945 21.951 17.785 1.00 6.91 C\nATOM 461 CD1 TYR A 59 24.272 21.544 17.644 1.00 4.59 C\nATOM 462 CD2 TYR A 59 22.437 22.157 19.065 1.00 6.98 C\nATOM 463 CE1 TYR A 59 25.052 21.285 18.776 1.00 5.39 C\nATOM 464 CE2 TYR A 59 23.204 21.907 20.192 1.00 6.52 C\nATOM 465 CZ TYR A 59 24.517 21.470 20.030 1.00 6.76 C\nATOM 466 OH TYR A 59 25.248 21.302 21.191 1.00 7.63 O\nATOM 467 N ASN A 60 19.993 20.884 14.049 1.00 12.38 N\nATOM 468 CA ASN A 60 19.065 21.352 12.999 1.00 13.94 C\nATOM 469 C ASN A 60 19.442 22.745 12.510 1.00 14.16 C\nATOM 470 O ASN A 60 18.571 23.610 12.289 1.00 14.26 O\nATOM 471 CB ASN A 60 17.586 21.282 13.461 1.00 19.23 C\nATOM 472 CG ASN A 60 16.576 21.258 12.315 1.00 22.65 C\nATOM 473 OD1 ASN A 60 15.440 21.819 12.378 1.00 25.45 O\nATOM 474 ND2 ASN A 60 16.924 20.586 11.216 1.00 24.09 N\nATOM 475 N ILE A 61 20.717 22.964 12.260 1.00 11.08 N\nATOM 476 CA ILE A 61 21.184 24.263 11.690 1.00 11.78 C\nATOM 477 C ILE A 61 21.110 24.111 10.173 1.00 13.74 C\nATOM 478 O ILE A 61 21.841 23.198 9.686 1.00 14.60 O\nATOM 479 CB ILE A 61 22.650 24.516 12.172 1.00 11.80 C\nATOM 480 CG1 ILE A 61 22.662 24.819 13.699 1.00 11.56 C\nATOM 481 CG2 ILE A 61 23.376 25.645 11.409 1.00 13.29 C\nATOM 482 CD1 ILE A 61 24.123 24.981 14.195 1.00 11.42 C\nATOM 483 N GLN A 62 20.291 24.875 9.507 1.00 13.97 N\nATOM 484 CA GLN A 62 20.081 24.773 8.033 1.00 15.52 C\nATOM 485 C GLN A 62 20.822 25.914 7.332 1.00 13.94 C\nATOM 486 O GLN A 62 21.323 26.830 8.008 1.00 12.15 O\nATOM 487 CB GLN A 62 18.599 24.736 7.727 1.00 19.53 C\nATOM 488 CG GLN A 62 17.819 23.434 7.900 1.00 26.38 C\nATOM 489 CD GLN A 62 16.509 23.529 7.116 1.00 30.61 C\nATOM 490 OE1 GLN A 62 15.446 22.980 7.433 1.00 33.23 O\nATOM 491 NE2 GLN A 62 16.539 24.293 6.009 1.00 32.71 N\nATOM 492 N LYS A 63 20.924 25.862 6.006 1.00 11.73 N\nATOM 493 CA LYS A 63 21.656 26.847 5.240 1.00 11.97 C\nATOM 494 C LYS A 63 21.127 28.240 5.574 1.00 10.41 C\nATOM 495 O LYS A 63 19.958 28.465 5.842 1.00 9.59 O\nATOM 496 CB LYS A 63 21.631 26.642 3.731 1.00 13.73 C\nATOM 497 CG LYS A 63 20.210 26.423 3.175 1.00 16.98 C\nATOM 498 CD LYS A 63 20.268 26.589 1.656 1.00 20.19 C\nATOM 499 CE LYS A 63 19.202 25.857 0.891 1.00 23.42 C\nATOM 500 NZ LYS A 63 17.884 26.544 1.075 1.00 25.97 N\nATOM 501 N GLU A 64 22.099 29.163 5.605 1.00 10.04 N\nATOM 502 CA GLU A 64 21.907 30.563 5.881 1.00 10.94 C\nATOM 503 C GLU A 64 21.466 30.953 7.261 1.00 9.74 C\nATOM 504 O GLU A 64 21.066 32.112 7.533 1.00 9.42 O\nATOM 505 CB GLU A 64 21.023 31.223 4.784 1.00 18.31 C\nATOM 506 CG GLU A 64 21.861 31.342 3.474 1.00 24.16 C\nATOM 507 CD GLU A 64 21.156 30.726 2.311 1.00 29.00 C\nATOM 508 OE1 GLU A 64 19.942 30.793 2.170 1.00 31.72 O\nATOM 509 OE2 GLU A 64 21.954 30.152 1.535 1.00 32.61 O\nATOM 510 N SER A 65 21.674 30.034 8.191 1.00 6.85 N\nATOM 511 CA SER A 65 21.419 30.253 9.620 1.00 6.90 C\nATOM 512 C SER A 65 22.504 31.228 10.136 1.00 4.72 C\nATOM 513 O SER A 65 23.579 31.321 9.554 1.00 3.91 O\nATOM 514 CB SER A 65 21.637 28.923 10.353 1.00 7.28 C\nATOM 515 OG SER A 65 20.544 28.047 10.059 1.00 10.56 O\nATOM 516 N THR A 66 22.241 31.873 11.241 1.00 4.48 N\nATOM 517 CA THR A 66 23.212 32.762 11.891 1.00 3.80 C\nATOM 518 C THR A 66 23.509 32.224 13.290 1.00 4.60 C\nATOM 519 O THR A 66 22.544 31.942 14.034 1.00 5.33 O\nATOM 520 CB THR A 66 22.699 34.267 11.985 1.00 2.85 C\nATOM 521 OG1 THR A 66 22.495 34.690 10.589 1.00 2.15 O\nATOM 522 CG2 THR A 66 23.727 35.131 12.722 1.00 3.40 C\nATOM 523 N LEU A 67 24.790 32.021 13.618 1.00 4.17 N\nATOM 524 CA LEU A 67 25.149 31.609 14.980 1.00 3.85 C\nATOM 525 C LEU A 67 25.698 32.876 15.669 1.00 3.80 C\nATOM 526 O LEU A 67 26.158 33.730 14.894 1.00 5.54 O\nATOM 527 CB LEU A 67 26.310 30.594 14.967 1.00 7.18 C\nATOM 528 CG LEU A 67 26.290 29.480 13.960 1.00 9.67 C\nATOM 529 CD1 LEU A 67 27.393 28.442 14.229 1.00 8.12 C\nATOM 530 CD2 LEU A 67 24.942 28.807 13.952 1.00 11.66 C\nATOM 531 N HIS A 68 25.621 32.945 16.950 1.00 2.94 N\nATOM 532 CA HIS A 68 26.179 34.127 17.650 1.00 4.17 C\nATOM 533 C HIS A 68 27.475 33.651 18.304 1.00 5.32 C\nATOM 534 O HIS A 68 27.507 32.587 18.958 1.00 7.70 O\nATOM 535 CB HIS A 68 25.214 34.565 18.780 1.00 5.57 C\nATOM 536 CG HIS A 68 23.978 35.121 18.126 1.00 9.95 C\nATOM 537 ND1 HIS A 68 23.853 36.432 17.781 1.00 13.74 N\nATOM 538 CD2 HIS A 68 22.824 34.514 17.782 1.00 12.79 C\nATOM 539 CE1 HIS A 68 22.674 36.627 17.200 1.00 14.75 C\nATOM 540 NE2 HIS A 68 22.045 35.455 17.173 1.00 16.30 N\nATOM 541 N LEU A 69 28.525 34.447 18.189 1.00 5.29 N\nATOM 542 CA LEU A 69 29.801 34.145 18.829 1.00 3.97 C\nATOM 543 C LEU A 69 30.052 35.042 20.004 1.00 5.07 C\nATOM 544 O LEU A 69 30.105 36.305 19.788 1.00 4.34 O\nATOM 545 CB LEU A 69 30.925 34.304 17.753 1.00 6.08 C\nATOM 546 CG LEU A 69 32.345 34.183 18.358 1.00 7.37 C\nATOM 547 CD1 LEU A 69 32.555 32.783 18.870 1.00 6.87 C\nATOM 548 CD2 LEU A 69 33.361 34.491 17.245 1.00 9.96 C\nATOM 549 N VAL A 70 30.124 34.533 21.191 1.00 4.29 N\nATOM 550 CA VAL A 70 30.479 35.369 22.374 1.00 6.26 C\nATOM 551 C VAL A 70 31.901 34.910 22.728 1.00 9.22 C\nATOM 552 O VAL A 70 32.190 33.696 22.635 1.00 9.36 O\nATOM 553 CB VAL A 70 29.472 35.181 23.498 1.00 8.69 C\nATOM 554 CG1 VAL A 70 29.821 35.957 24.765 1.00 9.76 C\nATOM 555 CG2 VAL A 70 28.049 35.454 23.071 1.00 8.54 C\nATOM 556 N LEU A 71 32.763 35.831 23.090 1.00 12.71 N\nATOM 557 CA LEU A 71 34.145 35.472 23.481 1.00 16.06 C\nATOM 558 C LEU A 71 34.239 35.353 24.979 1.00 18.09 C\nATOM 559 O LEU A 71 33.707 36.197 25.728 1.00 19.26 O\nATOM 560 CB LEU A 71 35.114 36.564 22.907 1.00 17.10 C\nATOM 561 CG LEU A 71 35.926 35.979 21.737 1.00 19.37 C\nATOM 562 CD1 LEU A 71 35.003 35.084 20.920 1.00 17.51 C\nATOM 563 CD2 LEU A 71 36.533 37.087 20.917 1.00 19.57 C\nATOM 564 N ARG A 72 34.930 34.384 25.451 1.00 21.47 N\nATOM 565 CA ARG A 72 35.161 34.174 26.896 1.00 25.83 C\nATOM 566 C ARG A 72 36.671 34.296 27.089 1.00 27.74 C\nATOM 567 O ARG A 72 37.305 33.233 26.795 1.00 30.65 O\nATOM 568 CB ARG A 72 34.717 32.760 27.286 1.00 28.49 C\nATOM 569 CG ARG A 72 35.752 32.054 28.160 1.00 31.79 C\nATOM 570 CD ARG A 72 35.612 30.577 28.044 1.00 34.05 C\nATOM 571 NE ARG A 72 35.040 30.252 26.730 1.00 35.08 N\nATOM 572 CZ ARG A 72 34.338 29.103 26.650 1.00 34.67 C\nATOM 573 NH1 ARG A 72 34.110 28.437 27.768 1.00 35.02 N\nATOM 574 NH2 ARG A 72 34.014 28.657 25.457 1.00 34.97 N\nATOM 575 N LEU A 73 37.197 35.397 27.513 0.45 28.93 N\nATOM 576 CA LEU A 73 38.668 35.502 27.680 0.45 30.76 C\nATOM 577 C LEU A 73 39.076 34.931 29.031 0.45 32.18 C\nATOM 578 O LEU A 73 38.297 34.946 29.996 0.45 32.31 O\nATOM 579 CB LEU A 73 39.080 36.941 27.406 0.45 30.53 C\nATOM 580 CG LEU A 73 39.502 37.340 26.002 0.45 30.16 C\nATOM 581 CD1 LEU A 73 38.684 36.647 24.923 0.45 29.57 C\nATOM 582 CD2 LEU A 73 39.337 38.854 25.862 0.45 29.11 C\nATOM 583 N ARG A 74 40.294 34.412 29.045 0.45 33.82 N\nATOM 584 CA ARG A 74 40.873 33.802 30.253 0.45 35.33 C\nATOM 585 C ARG A 74 41.765 34.829 30.944 0.45 36.22 C\nATOM 586 O ARG A 74 42.945 34.994 30.583 0.45 36.70 O\nATOM 587 CB ARG A 74 41.651 32.529 29.923 0.45 36.91 C\nATOM 588 CG ARG A 74 41.608 31.444 30.989 0.45 38.62 C\nATOM 589 CD ARG A 74 41.896 30.080 30.456 0.45 39.75 C\nATOM 590 NE ARG A 74 43.311 29.735 30.563 0.45 41.13 N\nATOM 591 CZ ARG A 74 44.174 29.905 29.554 0.45 41.91 C\nATOM 592 NH1 ARG A 74 43.754 30.312 28.356 0.45 42.75 N\nATOM 593 NH2 ARG A 74 45.477 29.726 29.763 0.45 41.93 N\nATOM 594 N GLY A 75 41.165 35.531 31.898 0.25 36.31 N\nATOM 595 CA GLY A 75 41.845 36.550 32.686 0.25 36.07 C\nATOM 596 C GLY A 75 41.251 37.941 32.588 0.25 36.16 C\nATOM 597 O GLY A 75 41.102 38.523 31.500 0.25 36.26 O\nATOM 598 N GLY A 76 40.946 38.472 33.757 0.25 36.05 N\nATOM 599 CA GLY A 76 40.373 39.813 33.944 0.25 36.19 C\nATOM 600 C GLY A 76 40.031 39.992 35.432 0.25 36.20 C\nATOM 601 O GLY A 76 38.933 40.525 35.687 0.25 36.13 O\nATOM 602 OXT GLY A 76 40.862 39.575 36.251 0.25 36.27 O\nEND\n" } ], "options": [ { "label": "A", "value": "0.007", "unit": "" }, { "label": "B", "value": "0.800", "unit": "" }, { "label": "C", "value": "0.929", "unit": "" }, { "label": "D", "value": "0.962", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FRET-6LYZ", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 6LYZ (hen egg-white lysozyme; probes at the two chain termini), copied unchanged. Model a FRET donor as a point at atom CA of Lys1 and an acceptor as a point at atom CA of Leu129. Assume a Förster radius R0 = 2.20 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟短程探针对（R0=2.2 nm）标记在 N、C 端残基 CA；不代表真实染料。", "inputs": [ { "name": "6LYZ-chainA.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 N LYS A 1 3.287 10.092 10.329 1.00 5.89 N\nATOM 2 CA LYS A 1 2.445 10.457 9.182 1.00 8.16 C\nATOM 3 C LYS A 1 2.500 11.978 9.038 1.00 8.04 C\nATOM 4 O LYS A 1 2.588 12.719 10.041 1.00 7.07 O\nATOM 5 CB LYS A 1 1.006 9.995 9.385 1.00 3.88 C\nATOM 6 CG LYS A 1 0.016 10.546 8.377 1.00 3.81 C\nATOM 7 CD LYS A 1 -1.404 10.093 8.699 1.00 2.91 C\nATOM 8 CE LYS A 1 -2.269 10.030 7.451 1.00 3.97 C\nATOM 9 NZ LYS A 1 -3.559 9.362 7.735 1.00 2.08 N\nATOM 10 N VAL A 2 2.441 12.404 7.789 1.00 8.75 N\nATOM 11 CA VAL A 2 2.396 13.826 7.425 1.00 9.16 C\nATOM 12 C VAL A 2 1.003 14.071 6.846 1.00 6.43 C\nATOM 13 O VAL A 2 0.719 13.722 5.679 1.00 4.91 O\nATOM 14 CB VAL A 2 3.509 14.142 6.435 1.00 7.06 C\nATOM 15 CG1 VAL A 2 3.490 15.586 5.874 1.00 6.53 C\nATOM 16 CG2 VAL A 2 4.864 13.746 6.959 1.00 6.53 C\nATOM 17 N PHE A 3 0.170 14.674 7.679 1.00 4.25 N\nATOM 18 CA PHE A 3 -1.200 15.052 7.311 1.00 7.49 C\nATOM 19 C PHE A 3 -1.320 16.157 6.264 1.00 9.11 C\nATOM 20 O PHE A 3 -0.422 17.016 6.128 1.00 9.90 O\nATOM 21 CB PHE A 3 -1.944 15.502 8.553 1.00 6.65 C\nATOM 22 CG PHE A 3 -2.576 14.509 9.484 1.00 6.92 C\nATOM 23 CD1 PHE A 3 -3.879 14.182 9.312 1.00 5.76 C\nATOM 24 CD2 PHE A 3 -1.854 13.862 10.454 1.00 5.12 C\nATOM 25 CE1 PHE A 3 -4.533 13.235 10.153 1.00 6.10 C\nATOM 26 CE2 PHE A 3 -2.511 12.876 11.267 1.00 7.79 C\nATOM 27 CZ PHE A 3 -3.823 12.611 11.125 1.00 6.20 C\nATOM 28 N GLY A 4 -2.434 16.109 5.552 1.00 6.26 N\nATOM 29 CA GLY A 4 -2.797 17.128 4.559 1.00 3.25 C\nATOM 30 C GLY A 4 -3.512 18.199 5.385 1.00 8.37 C\nATOM 31 O GLY A 4 -4.153 17.897 6.414 1.00 7.03 O\nATOM 32 N ARG A 5 -3.384 19.426 4.904 1.00 5.92 N\nATOM 33 CA ARG A 5 -3.979 20.606 5.546 1.00 9.92 C\nATOM 34 C ARG A 5 -5.429 20.277 5.903 1.00 6.90 C\nATOM 35 O ARG A 5 -5.819 20.286 7.091 1.00 6.48 O\nATOM 36 CB ARG A 5 -3.936 21.832 4.613 1.00 5.72 C\nATOM 37 CG ARG A 5 -4.776 23.030 5.096 1.00 5.85 C\nATOM 38 CD ARG A 5 -4.600 24.202 4.151 1.00 4.80 C\nATOM 39 NE ARG A 5 -5.720 24.288 3.199 1.00 7.54 N\nATOM 40 CZ ARG A 5 -6.899 24.879 3.491 1.00 2.10 C\nATOM 41 NH1 ARG A 5 -7.401 24.838 4.733 1.00 4.85 N\nATOM 42 NH2 ARG A 5 -7.553 25.508 2.531 1.00 4.85 N\nATOM 43 N CYS A 6 -6.190 19.989 4.859 1.00 4.10 N\nATOM 44 CA CYS A 6 -7.588 19.557 4.979 1.00 7.38 C\nATOM 45 C CYS A 6 -7.979 18.286 5.734 1.00 7.85 C\nATOM 46 O CYS A 6 -9.009 18.248 6.442 1.00 3.09 O\nATOM 47 CB CYS A 6 -8.281 19.722 3.493 1.00 8.09 C\nATOM 48 SG CYS A 6 -9.062 21.202 2.777 1.00 9.87 S\nATOM 49 N GLU A 7 -7.139 17.278 5.565 1.00 8.51 N\nATOM 50 CA GLU A 7 -7.298 15.981 6.233 1.00 8.02 C\nATOM 51 C GLU A 7 -7.220 16.067 7.758 1.00 8.57 C\nATOM 52 O GLU A 7 -8.010 15.426 8.481 1.00 3.39 O\nATOM 53 CB GLU A 7 -6.197 14.974 5.798 1.00 6.73 C\nATOM 54 CG GLU A 7 -6.331 13.531 6.327 1.00 5.42 C\nATOM 55 CD GLU A 7 -5.109 12.590 6.005 1.00 3.74 C\nATOM 56 OE1 GLU A 7 -4.252 13.263 5.433 1.00 5.01 O\nATOM 57 OE2 GLU A 7 -5.112 11.432 6.299 1.00 5.01 O\nATOM 58 N LEU A 8 -6.267 16.871 8.205 1.00 8.39 N\nATOM 59 CA LEU A 8 -6.065 17.161 9.628 1.00 9.11 C\nATOM 60 C LEU A 8 -7.166 18.027 10.242 1.00 11.92 C\nATOM 61 O LEU A 8 -7.585 17.812 11.399 1.00 7.92 O\nATOM 62 CB LEU A 8 -4.721 17.886 9.834 1.00 8.41 C\nATOM 63 CG LEU A 8 -4.366 18.337 11.235 1.00 5.23 C\nATOM 64 CD1 LEU A 8 -4.134 17.129 12.110 1.00 4.96 C\nATOM 65 CD2 LEU A 8 -3.132 19.205 11.216 1.00 4.96 C\nATOM 66 N ALA A 9 -7.610 18.984 9.442 1.00 8.16 N\nATOM 67 CA ALA A 9 -8.681 19.915 9.821 1.00 6.94 C\nATOM 68 C ALA A 9 -9.827 18.969 10.168 1.00 7.38 C\nATOM 69 O ALA A 9 -10.361 18.990 11.298 1.00 5.52 O\nATOM 70 CB ALA A 9 -9.164 20.763 8.633 1.00 5.53 C\nATOM 71 N ALA A 10 -10.175 18.158 9.181 1.00 7.04 N\nATOM 72 CA ALA A 10 -11.227 17.143 9.311 1.00 7.96 C\nATOM 73 C ALA A 10 -11.176 16.305 10.589 1.00 7.35 C\nATOM 74 O ALA A 10 -12.198 16.134 11.289 1.00 4.77 O\nATOM 75 CB ALA A 10 -11.035 16.160 8.147 1.00 3.87 C\nATOM 76 N ALA A 11 -9.980 15.811 10.862 1.00 11.08 N\nATOM 77 CA ALA A 11 -9.710 14.962 12.030 1.00 12.72 C\nATOM 78 C ALA A 11 -9.785 15.588 13.423 1.00 5.13 C\nATOM 79 O ALA A 11 -10.251 14.950 14.392 1.00 7.19 O\nATOM 80 CB ALA A 11 -8.262 14.485 11.851 1.00 7.11 C\nATOM 81 N MET A 12 -9.329 16.826 13.485 1.00 8.97 N\nATOM 82 CA MET A 12 -9.312 17.616 14.723 1.00 9.03 C\nATOM 83 C MET A 12 -10.756 17.953 15.082 1.00 7.30 C\nATOM 84 O MET A 12 -11.133 17.990 16.273 1.00 5.40 O\nATOM 85 CB MET A 12 -8.477 18.904 14.518 1.00 9.07 C\nATOM 86 CG MET A 12 -6.997 18.590 14.466 1.00 6.16 C\nATOM 87 SD MET A 12 -6.008 20.077 14.384 1.00 13.34 S\nATOM 88 CE MET A 12 -6.223 20.649 16.046 1.00 2.48 C\nATOM 89 N LYS A 13 -11.532 18.187 14.036 1.00 7.03 N\nATOM 90 CA LYS A 13 -12.968 18.474 14.148 1.00 5.87 C\nATOM 91 C LYS A 13 -13.675 17.265 14.762 1.00 7.75 C\nATOM 92 O LYS A 13 -14.398 17.386 15.774 1.00 11.40 O\nATOM 93 CB LYS A 13 -13.578 18.782 12.785 1.00 9.06 C\nATOM 94 CG LYS A 13 -14.585 19.917 12.784 1.00 1.97 C\nATOM 95 CD LYS A 13 -15.649 19.703 11.711 1.00 4.38 C\nATOM 96 CE LYS A 13 -16.990 20.284 12.131 1.00 7.61 C\nATOM 97 NZ LYS A 13 -18.063 19.857 11.205 1.00 3.21 N\nATOM 98 N ARG A 14 -13.442 16.126 14.130 1.00 4.70 N\nATOM 99 CA ARG A 14 -14.069 14.856 14.511 1.00 5.29 C\nATOM 100 C ARG A 14 -13.738 14.623 15.986 1.00 3.62 C\nATOM 101 O ARG A 14 -14.578 14.120 16.763 1.00 6.44 O\nATOM 102 CB ARG A 14 -13.543 13.693 13.646 1.00 4.14 C\nATOM 103 CG ARG A 14 -14.603 12.632 13.292 1.00 2.51 C\nATOM 104 CD ARG A 14 -14.529 11.475 14.269 1.00 6.09 C\nATOM 105 NE ARG A 14 -13.260 10.743 14.128 1.00 2.95 N\nATOM 106 CZ ARG A 14 -12.936 9.668 14.879 1.00 5.57 C\nATOM 107 NH1 ARG A 14 -13.592 9.402 16.018 1.00 4.03 N\nATOM 108 NH2 ARG A 14 -11.963 8.873 14.472 1.00 4.03 N\nATOM 109 N HIS A 15 -12.517 15.001 16.333 1.00 6.42 N\nATOM 110 CA HIS A 15 -12.027 14.963 17.717 1.00 5.25 C\nATOM 111 C HIS A 15 -12.439 16.053 18.704 1.00 7.84 C\nATOM 112 O HIS A 15 -11.863 16.176 19.807 1.00 3.93 O\nATOM 113 CB HIS A 15 -10.500 14.983 17.698 1.00 5.38 C\nATOM 114 CG HIS A 15 -10.099 13.531 17.614 1.00 6.73 C\nATOM 115 ND1 HIS A 15 -9.925 12.883 16.401 1.00 5.16 N\nATOM 116 CD2 HIS A 15 -9.867 12.602 18.576 1.00 6.16 C\nATOM 117 CE1 HIS A 15 -9.607 11.625 16.639 1.00 4.83 C\nATOM 118 NE2 HIS A 15 -9.545 11.445 17.939 1.00 5.50 N\nATOM 119 N GLY A 16 -13.435 16.816 18.281 1.00 7.58 N\nATOM 120 CA GLY A 16 -14.018 17.896 19.087 1.00 2.07 C\nATOM 121 C GLY A 16 -13.264 19.180 19.436 1.00 5.74 C\nATOM 122 O GLY A 16 -13.628 19.904 20.388 1.00 5.97 O\nATOM 123 N LEU A 17 -12.229 19.430 18.649 1.00 8.86 N\nATOM 124 CA LEU A 17 -11.404 20.640 18.766 1.00 7.33 C\nATOM 125 C LEU A 17 -11.808 21.993 18.180 1.00 8.84 C\nATOM 126 O LEU A 17 -11.257 23.050 18.558 1.00 7.07 O\nATOM 127 CB LEU A 17 -10.022 20.399 18.129 1.00 6.46 C\nATOM 128 CG LEU A 17 -8.921 19.855 19.012 1.00 8.47 C\nATOM 129 CD1 LEU A 17 -7.645 19.743 18.212 1.00 4.23 C\nATOM 130 CD2 LEU A 17 -8.705 20.753 20.205 1.00 4.23 C\nATOM 131 N ASP A 18 -12.769 21.924 17.272 1.00 8.88 N\nATOM 132 CA ASP A 18 -13.365 23.109 16.641 1.00 5.31 C\nATOM 133 C ASP A 18 -14.011 23.782 17.854 1.00 8.68 C\nATOM 134 O ASP A 18 -14.854 23.178 18.553 1.00 5.17 O\nATOM 135 CB ASP A 18 -14.345 22.666 15.532 1.00 5.62 C\nATOM 136 CG ASP A 18 -14.876 23.849 14.764 1.00 3.49 C\nATOM 137 OD1 ASP A 18 -14.236 24.851 14.498 1.00 2.14 O\nATOM 138 OD2 ASP A 18 -15.998 23.736 14.352 1.00 2.14 O\nATOM 139 N ASN A 19 -13.599 25.023 18.067 1.00 2.91 N\nATOM 140 CA ASN A 19 -14.080 25.848 19.183 1.00 5.63 C\nATOM 141 C ASN A 19 -13.907 25.450 20.649 1.00 10.55 C\nATOM 142 O ASN A 19 -14.552 26.022 21.553 1.00 3.45 O\nATOM 143 CB ASN A 19 -15.602 26.068 19.046 1.00 4.15 C\nATOM 144 CG ASN A 19 -15.929 26.923 17.849 1.00 3.82 C\nATOM 145 OD1 ASN A 19 -15.310 28.166 17.816 1.00 2.46 O\nATOM 146 ND2 ASN A 19 -16.720 26.622 16.972 1.00 2.46 N\nATOM 147 N TYR A 20 -13.032 24.476 20.845 1.00 8.02 N\nATOM 148 CA TYR A 20 -12.724 23.927 22.172 1.00 4.63 C\nATOM 149 C TYR A 20 -12.155 25.198 22.804 1.00 10.40 C\nATOM 150 O TYR A 20 -11.274 25.868 22.223 1.00 5.12 O\nATOM 151 CB TYR A 20 -11.765 22.735 22.006 1.00 6.49 C\nATOM 152 CG TYR A 20 -11.572 22.207 23.435 1.00 7.81 C\nATOM 153 CD1 TYR A 20 -12.603 21.432 23.998 1.00 3.62 C\nATOM 154 CD2 TYR A 20 -10.471 22.536 24.179 1.00 5.41 C\nATOM 155 CE1 TYR A 20 -12.436 20.936 25.358 1.00 4.65 C\nATOM 156 CE2 TYR A 20 -10.298 22.057 25.513 1.00 3.82 C\nATOM 157 CZ TYR A 20 -11.337 21.291 26.058 1.00 3.62 C\nATOM 158 OH TYR A 20 -11.189 20.843 27.354 1.00 7.77 O\nATOM 159 N ARG A 21 -12.673 25.493 23.987 1.00 8.37 N\nATOM 160 CA ARG A 21 -12.261 26.661 24.776 1.00 5.84 C\nATOM 161 C ARG A 21 -12.277 28.006 24.048 1.00 6.47 C\nATOM 162 O ARG A 21 -11.682 29.000 24.518 1.00 8.33 O\nATOM 163 CB ARG A 21 -10.823 26.497 25.309 1.00 4.73 C\nATOM 164 CG ARG A 21 -10.717 25.690 26.617 1.00 5.83 C\nATOM 165 CD ARG A 21 -11.771 26.155 27.602 1.00 4.50 C\nATOM 166 NE ARG A 21 -11.453 25.706 28.967 1.00 2.41 N\nATOM 167 CZ ARG A 21 -10.858 26.496 29.888 1.00 4.49 C\nATOM 168 NH1 ARG A 21 -10.400 27.712 29.558 1.00 3.53 N\nATOM 169 NH2 ARG A 21 -10.740 26.055 31.127 1.00 3.53 N\nATOM 170 N GLY A 22 -12.965 28.001 22.918 1.00 8.36 N\nATOM 171 CA GLY A 22 -13.140 29.194 22.079 1.00 6.98 C\nATOM 172 C GLY A 22 -12.179 29.513 20.934 1.00 7.65 C\nATOM 173 O GLY A 22 -12.180 30.635 20.384 1.00 6.83 O\nATOM 174 N TYR A 23 -11.383 28.508 20.602 1.00 5.84 N\nATOM 175 CA TYR A 23 -10.435 28.571 19.482 1.00 8.42 C\nATOM 176 C TYR A 23 -11.080 27.843 18.302 1.00 8.79 C\nATOM 177 O TYR A 23 -11.314 26.616 18.351 1.00 8.21 O\nATOM 178 CB TYR A 23 -9.108 27.933 19.921 1.00 6.57 C\nATOM 179 CG TYR A 23 -8.475 28.799 21.020 1.00 8.04 C\nATOM 180 CD1 TYR A 23 -7.776 29.955 20.628 1.00 5.75 C\nATOM 181 CD2 TYR A 23 -8.515 28.428 22.336 1.00 6.17 C\nATOM 182 CE1 TYR A 23 -7.162 30.779 21.662 1.00 7.27 C\nATOM 183 CE2 TYR A 23 -7.915 29.227 23.357 1.00 7.04 C\nATOM 184 CZ TYR A 23 -7.220 30.373 22.948 1.00 6.19 C\nATOM 185 OH TYR A 23 -6.617 31.138 23.924 1.00 8.33 O\nATOM 186 N SER A 24 -11.345 28.624 17.266 1.00 6.79 N\nATOM 187 CA SER A 24 -11.779 28.107 15.961 1.00 6.76 C\nATOM 188 C SER A 24 -10.834 27.005 15.482 1.00 7.90 C\nATOM 189 O SER A 24 -9.632 26.991 15.825 1.00 4.41 O\nATOM 190 CB SER A 24 -11.808 29.220 14.937 1.00 6.05 C\nATOM 191 OG SER A 24 -10.798 29.060 13.944 1.00 6.36 O\nATOM 192 N LEU A 25 -11.406 26.110 14.692 1.00 9.58 N\nATOM 193 CA LEU A 25 -10.673 24.992 14.084 1.00 5.23 C\nATOM 194 C LEU A 25 -9.360 25.444 13.450 1.00 8.56 C\nATOM 195 O LEU A 25 -8.315 24.771 13.585 1.00 5.58 O\nATOM 196 CB LEU A 25 -11.540 24.319 13.002 1.00 7.09 C\nATOM 197 CG LEU A 25 -11.381 22.827 12.790 1.00 8.08 C\nATOM 198 CD1 LEU A 25 -12.160 22.405 11.567 1.00 5.22 C\nATOM 199 CD2 LEU A 25 -9.924 22.468 12.620 1.00 5.22 C\nATOM 200 N GLY A 26 -9.445 26.582 12.775 1.00 6.38 N\nATOM 201 CA GLY A 26 -8.312 27.181 12.063 1.00 10.46 C\nATOM 202 C GLY A 26 -7.108 27.500 12.950 1.00 4.01 C\nATOM 203 O GLY A 26 -5.941 27.389 12.517 1.00 8.48 O\nATOM 204 N ASN A 27 -7.428 27.884 14.175 1.00 10.78 N\nATOM 205 CA ASN A 27 -6.430 28.273 15.179 1.00 6.39 C\nATOM 206 C ASN A 27 -5.537 27.059 15.431 1.00 7.81 C\nATOM 207 O ASN A 27 -4.313 27.191 15.646 1.00 7.14 O\nATOM 208 CB ASN A 27 -7.147 28.740 16.462 1.00 6.98 C\nATOM 209 CG ASN A 27 -7.357 30.231 16.463 1.00 7.45 C\nATOM 210 OD1 ASN A 27 -6.209 30.997 16.609 1.00 7.95 O\nATOM 211 ND2 ASN A 27 -8.442 30.780 16.404 1.00 7.95 N\nATOM 212 N TRP A 28 -6.177 25.902 15.390 1.00 10.07 N\nATOM 213 CA TRP A 28 -5.505 24.609 15.559 1.00 9.13 C\nATOM 214 C TRP A 28 -4.665 23.983 14.446 1.00 8.18 C\nATOM 215 O TRP A 28 -3.612 23.361 14.704 1.00 8.37 O\nATOM 216 CB TRP A 28 -6.554 23.555 15.908 1.00 7.06 C\nATOM 217 CG TRP A 28 -7.269 23.840 17.280 1.00 6.17 C\nATOM 218 CD1 TRP A 28 -8.523 24.250 17.513 1.00 5.80 C\nATOM 219 CD2 TRP A 28 -6.706 23.650 18.543 1.00 5.29 C\nATOM 220 NE1 TRP A 28 -8.732 24.396 18.940 1.00 8.43 N\nATOM 221 CE2 TRP A 28 -7.674 23.999 19.529 1.00 6.79 C\nATOM 222 CE3 TRP A 28 -5.464 23.219 18.944 1.00 8.14 C\nATOM 223 CZ2 TRP A 28 -7.476 23.935 20.910 1.00 6.38 C\nATOM 224 CZ3 TRP A 28 -5.270 23.172 20.340 1.00 5.52 C\nATOM 225 CH2 TRP A 28 -6.247 23.476 21.275 1.00 3.75 C\nATOM 226 N VAL A 29 -5.154 24.171 13.232 1.00 10.45 N\nATOM 227 CA VAL A 29 -4.492 23.682 12.017 1.00 5.01 C\nATOM 228 C VAL A 29 -3.253 24.561 11.843 1.00 8.46 C\nATOM 229 O VAL A 29 -2.171 24.079 11.444 1.00 9.72 O\nATOM 230 CB VAL A 29 -5.451 23.767 10.838 1.00 6.83 C\nATOM 231 CG1 VAL A 29 -4.805 23.514 9.455 1.00 7.13 C\nATOM 232 CG2 VAL A 29 -6.688 22.937 11.054 1.00 7.13 C\nATOM 233 N CYS A 30 -3.446 25.833 12.153 1.00 8.74 N\nATOM 234 CA CYS A 30 -2.402 26.857 12.026 1.00 5.64 C\nATOM 235 C CYS A 30 -1.220 26.541 12.944 1.00 6.38 C\nATOM 236 O CYS A 30 -0.052 26.500 12.500 1.00 9.03 O\nATOM 237 CB CYS A 30 -2.789 28.170 12.105 1.00 6.76 C\nATOM 238 SG CYS A 30 -1.561 29.508 11.989 1.00 19.88 S\nATOM 239 N ALA A 31 -1.560 26.319 14.203 1.00 8.62 N\nATOM 240 CA ALA A 31 -0.578 26.085 15.269 1.00 5.98 C\nATOM 241 C ALA A 31 0.250 24.868 14.857 1.00 5.35 C\nATOM 242 O ALA A 31 1.495 24.865 14.970 1.00 7.60 O\nATOM 243 CB ALA A 31 -1.290 25.699 16.574 1.00 8.35 C\nATOM 244 N ALA A 32 -0.468 23.864 14.383 1.00 11.37 N\nATOM 245 CA ALA A 32 0.120 22.587 13.962 1.00 6.17 C\nATOM 246 C ALA A 32 1.052 22.617 12.751 1.00 8.44 C\nATOM 247 O ALA A 32 2.038 21.851 12.676 1.00 5.84 O\nATOM 248 CB ALA A 32 -1.064 21.690 13.572 1.00 4.22 C\nATOM 249 N LYS A 33 0.716 23.508 11.834 1.00 10.59 N\nATOM 250 CA LYS A 33 1.476 23.709 10.595 1.00 6.52 C\nATOM 251 C LYS A 33 2.877 24.208 10.953 1.00 8.23 C\nATOM 252 O LYS A 33 3.895 23.565 10.619 1.00 6.23 O\nATOM 253 CB LYS A 33 0.788 24.719 9.685 1.00 5.00 C\nATOM 254 CG LYS A 33 1.691 25.351 8.643 1.00 6.88 C\nATOM 255 CD LYS A 33 2.002 24.369 7.523 1.00 7.88 C\nATOM 256 CE LYS A 33 2.857 25.009 6.441 1.00 5.13 C\nATOM 257 NZ LYS A 33 3.367 23.989 5.500 1.00 5.80 N\nATOM 258 N PHE A 34 2.888 25.345 11.630 1.00 7.38 N\nATOM 259 CA PHE A 34 4.120 25.982 12.108 1.00 6.80 C\nATOM 260 C PHE A 34 4.864 25.384 13.303 1.00 1.66 C\nATOM 261 O PHE A 34 5.969 25.838 13.669 1.00 7.94 O\nATOM 262 CB PHE A 34 3.823 27.421 12.484 1.00 6.21 C\nATOM 263 CG PHE A 34 3.522 28.104 11.182 1.00 8.91 C\nATOM 264 CD1 PHE A 34 2.352 28.770 11.043 1.00 4.64 C\nATOM 265 CD2 PHE A 34 4.430 28.142 10.155 1.00 5.75 C\nATOM 266 CE1 PHE A 34 2.015 29.452 9.839 1.00 6.04 C\nATOM 267 CE2 PHE A 34 4.099 28.870 8.963 1.00 8.97 C\nATOM 268 CZ PHE A 34 2.905 29.472 8.818 1.00 6.88 C\nATOM 269 N GLU A 35 4.235 24.371 13.876 1.00 9.16 N\nATOM 270 CA GLU A 35 4.710 23.725 15.105 1.00 8.15 C\nATOM 271 C GLU A 35 5.492 22.522 14.577 1.00 6.29 C\nATOM 272 O GLU A 35 6.672 22.311 14.933 1.00 7.55 O\nATOM 273 CB GLU A 35 3.529 23.292 16.018 1.00 6.17 C\nATOM 274 CG GLU A 35 3.781 23.319 17.539 1.00 1.00 C\nATOM 275 CD GLU A 35 4.672 24.515 18.041 1.00 6.62 C\nATOM 276 OE1 GLU A 35 5.840 24.269 17.743 1.00 5.48 O\nATOM 277 OE2 GLU A 35 4.202 25.453 18.611 1.00 5.48 O\nATOM 278 N SER A 36 4.811 21.766 13.733 1.00 5.51 N\nATOM 279 CA SER A 36 5.349 20.531 13.150 1.00 5.96 C\nATOM 280 C SER A 36 5.269 20.152 11.672 1.00 8.94 C\nATOM 281 O SER A 36 5.683 19.044 11.266 1.00 9.73 O\nATOM 282 CB SER A 36 4.713 19.323 13.800 1.00 6.40 C\nATOM 283 OG SER A 36 3.312 19.255 13.548 1.00 7.12 O\nATOM 284 N ASN A 37 4.739 21.089 10.903 1.00 8.51 N\nATOM 285 CA ASN A 37 4.540 20.923 9.459 1.00 7.02 C\nATOM 286 C ASN A 37 3.675 19.698 9.166 1.00 7.37 C\nATOM 287 O ASN A 37 3.923 18.949 8.200 1.00 7.84 O\nATOM 288 CB ASN A 37 5.909 20.785 8.761 1.00 5.55 C\nATOM 289 CG ASN A 37 5.922 21.493 7.434 1.00 8.03 C\nATOM 290 OD1 ASN A 37 5.145 22.641 7.360 1.00 3.60 O\nATOM 291 ND2 ASN A 37 6.506 21.098 6.441 1.00 3.60 N\nATOM 292 N PHE A 38 2.674 19.529 10.015 1.00 6.59 N\nATOM 293 CA PHE A 38 1.700 18.438 9.899 1.00 5.20 C\nATOM 294 C PHE A 38 2.308 17.037 9.941 1.00 4.72 C\nATOM 295 O PHE A 38 1.677 16.048 9.512 1.00 4.43 O\nATOM 296 CB PHE A 38 0.932 18.594 8.602 1.00 7.03 C\nATOM 297 CG PHE A 38 0.122 19.847 8.439 1.00 6.77 C\nATOM 298 CD1 PHE A 38 -0.399 20.441 9.533 1.00 6.90 C\nATOM 299 CD2 PHE A 38 -0.039 20.452 7.219 1.00 4.81 C\nATOM 300 CE1 PHE A 38 -1.163 21.641 9.445 1.00 4.37 C\nATOM 301 CE2 PHE A 38 -0.772 21.684 7.147 1.00 6.84 C\nATOM 302 CZ PHE A 38 -1.339 22.228 8.240 1.00 5.94 C\nATOM 303 N ASN A 39 3.523 16.992 10.465 1.00 9.08 N\nATOM 304 CA ASN A 39 4.274 15.746 10.644 1.00 9.32 C\nATOM 305 C ASN A 39 4.246 15.351 12.121 1.00 7.13 C\nATOM 306 O ASN A 39 4.873 16.009 12.977 1.00 7.23 O\nATOM 307 CB ASN A 39 5.722 15.938 10.149 1.00 5.83 C\nATOM 308 CG ASN A 39 6.540 14.689 10.346 1.00 5.38 C\nATOM 309 OD1 ASN A 39 5.832 13.568 10.757 1.00 6.85 O\nATOM 310 ND2 ASN A 39 7.750 14.624 10.225 1.00 6.85 N\nATOM 311 N THR A 40 3.518 14.276 12.379 1.00 7.69 N\nATOM 312 CA THR A 40 3.383 13.702 13.723 1.00 5.74 C\nATOM 313 C THR A 40 4.586 13.021 14.379 1.00 9.13 C\nATOM 314 O THR A 40 4.616 12.812 15.611 1.00 7.66 O\nATOM 315 CB THR A 40 2.245 12.666 13.661 1.00 8.62 C\nATOM 316 OG1 THR A 40 2.863 11.502 13.123 1.00 5.62 O\nATOM 317 CG2 THR A 40 1.107 13.112 12.782 1.00 3.71 C\nATOM 318 N GLN A 41 5.550 12.696 13.533 1.00 9.10 N\nATOM 319 CA GLN A 41 6.824 12.104 13.957 1.00 8.28 C\nATOM 320 C GLN A 41 7.901 13.084 14.424 1.00 9.15 C\nATOM 321 O GLN A 41 8.999 12.677 14.859 1.00 5.64 O\nATOM 322 CB GLN A 41 7.372 11.303 12.809 1.00 8.35 C\nATOM 323 CG GLN A 41 6.650 10.047 12.577 1.00 6.00 C\nATOM 324 CD GLN A 41 7.506 8.891 12.042 1.00 8.19 C\nATOM 325 OE1 GLN A 41 7.565 8.718 10.777 1.00 4.04 O\nATOM 326 NE2 GLN A 41 8.165 8.200 12.872 1.00 4.04 N\nATOM 327 N ALA A 42 7.552 14.357 14.323 1.00 4.92 N\nATOM 328 CA ALA A 42 8.427 15.463 14.730 1.00 7.33 C\nATOM 329 C ALA A 42 8.807 15.523 16.211 1.00 7.56 C\nATOM 330 O ALA A 42 7.964 15.283 17.103 1.00 10.23 O\nATOM 331 CB ALA A 42 7.647 16.751 14.435 1.00 7.78 C\nATOM 332 N THR A 43 10.071 15.848 16.432 1.00 7.52 N\nATOM 333 CA THR A 43 10.622 16.061 17.776 1.00 6.27 C\nATOM 334 C THR A 43 11.637 17.199 17.672 1.00 10.16 C\nATOM 335 O THR A 43 12.218 17.448 16.593 1.00 4.28 O\nATOM 336 CB THR A 43 11.235 14.726 18.234 1.00 5.70 C\nATOM 337 OG1 THR A 43 12.261 14.469 17.281 1.00 6.25 O\nATOM 338 CG2 THR A 43 10.231 13.604 18.241 1.00 4.23 C\nATOM 339 N ASN A 44 11.827 17.859 18.804 1.00 6.22 N\nATOM 340 CA ASN A 44 12.810 18.940 18.949 1.00 7.48 C\nATOM 341 C ASN A 44 13.223 19.117 20.411 1.00 7.41 C\nATOM 342 O ASN A 44 12.369 19.302 21.304 1.00 5.52 O\nATOM 343 CB ASN A 44 12.215 20.256 18.406 1.00 5.16 C\nATOM 344 CG ASN A 44 12.029 20.200 16.912 1.00 4.50 C\nATOM 345 OD1 ASN A 44 13.198 20.204 16.162 1.00 4.85 O\nATOM 346 ND2 ASN A 44 10.952 20.211 16.342 1.00 4.85 N\nATOM 347 N ARG A 45 14.530 19.060 20.613 1.00 7.58 N\nATOM 348 CA ARG A 45 15.147 19.257 21.932 1.00 5.73 C\nATOM 349 C ARG A 45 15.358 20.739 22.243 1.00 10.12 C\nATOM 350 O ARG A 45 15.783 21.528 21.371 1.00 3.87 O\nATOM 351 CB ARG A 45 16.517 18.554 22.017 1.00 5.39 C\nATOM 352 CG ARG A 45 17.046 18.361 23.450 1.00 6.29 C\nATOM 353 CD ARG A 45 17.656 16.982 23.599 1.00 4.43 C\nATOM 354 NE ARG A 45 17.321 16.392 24.904 1.00 2.12 N\nATOM 355 CZ ARG A 45 17.978 15.339 25.431 1.00 2.48 C\nATOM 356 NH1 ARG A 45 18.859 14.697 24.686 1.00 6.84 N\nATOM 357 NH2 ARG A 45 17.739 14.939 26.688 1.00 6.84 N\nATOM 358 N ASN A 46 15.059 21.078 23.488 1.00 5.27 N\nATOM 359 CA ASN A 46 15.139 22.458 23.991 1.00 8.37 C\nATOM 360 C ASN A 46 16.438 22.403 24.798 1.00 2.50 C\nATOM 361 O ASN A 46 16.930 21.310 25.152 1.00 4.06 O\nATOM 362 CB ASN A 46 13.872 22.785 24.804 1.00 2.72 C\nATOM 363 CG ASN A 46 12.622 22.563 23.993 1.00 6.18 C\nATOM 364 OD1 ASN A 46 11.811 21.517 24.416 1.00 2.77 O\nATOM 365 ND2 ASN A 46 12.323 23.186 22.990 1.00 2.77 N\nATOM 366 N THR A 47 16.955 23.591 25.071 1.00 3.53 N\nATOM 367 CA THR A 47 18.089 23.781 25.985 1.00 3.35 C\nATOM 368 C THR A 47 18.033 23.179 27.389 1.00 3.34 C\nATOM 369 O THR A 47 19.054 22.698 27.926 1.00 4.53 O\nATOM 370 CB THR A 47 18.295 25.300 26.142 1.00 5.41 C\nATOM 371 OG1 THR A 47 16.973 25.822 26.222 1.00 5.89 O\nATOM 372 CG2 THR A 47 19.031 25.906 24.978 1.00 4.55 C\nATOM 373 N ASP A 48 16.833 23.217 27.945 1.00 5.52 N\nATOM 374 CA ASP A 48 16.589 22.875 29.352 1.00 3.73 C\nATOM 375 C ASP A 48 16.526 21.351 29.452 1.00 8.35 C\nATOM 376 O ASP A 48 16.390 20.782 30.557 1.00 7.78 O\nATOM 377 CB ASP A 48 15.276 23.535 29.824 1.00 4.73 C\nATOM 378 CG ASP A 48 14.071 22.773 29.335 1.00 10.39 C\nATOM 379 OD1 ASP A 48 14.147 22.307 28.029 1.00 5.66 O\nATOM 380 OD2 ASP A 48 13.049 22.600 29.976 1.00 5.66 O\nATOM 381 N GLY A 49 16.632 20.730 28.289 1.00 8.09 N\nATOM 382 CA GLY A 49 16.855 19.284 28.170 1.00 5.02 C\nATOM 383 C GLY A 49 15.577 18.485 27.913 1.00 5.63 C\nATOM 384 O GLY A 49 15.623 17.270 27.623 1.00 8.90 O\nATOM 385 N SER A 50 14.466 19.197 28.022 1.00 6.91 N\nATOM 386 CA SER A 50 13.145 18.685 27.636 1.00 6.54 C\nATOM 387 C SER A 50 13.154 18.555 26.113 1.00 8.20 C\nATOM 388 O SER A 50 14.056 19.080 25.425 1.00 9.56 O\nATOM 389 CB SER A 50 12.058 19.630 28.098 1.00 7.28 C\nATOM 390 OG SER A 50 11.849 20.696 27.176 1.00 9.04 O\nATOM 391 N THR A 51 12.140 17.859 25.625 1.00 5.83 N\nATOM 392 CA THR A 51 11.971 17.581 24.194 1.00 9.37 C\nATOM 393 C THR A 51 10.488 17.811 23.903 1.00 5.22 C\nATOM 394 O THR A 51 9.621 17.618 24.782 1.00 10.11 O\nATOM 395 CB THR A 51 12.454 16.138 23.951 1.00 5.87 C\nATOM 396 OG1 THR A 51 13.870 16.220 24.073 1.00 5.90 O\nATOM 397 CG2 THR A 51 12.071 15.626 22.589 1.00 3.97 C\nATOM 398 N ASP A 52 10.237 18.215 22.668 1.00 5.63 N\nATOM 399 CA ASP A 52 8.885 18.518 22.183 1.00 6.94 C\nATOM 400 C ASP A 52 8.480 17.351 21.281 1.00 9.14 C\nATOM 401 O ASP A 52 9.300 16.825 20.499 1.00 9.64 O\nATOM 402 CB ASP A 52 8.895 19.867 21.433 1.00 6.00 C\nATOM 403 CG ASP A 52 8.864 21.028 22.391 1.00 7.92 C\nATOM 404 OD1 ASP A 52 8.977 20.936 23.601 1.00 5.30 O\nATOM 405 OD2 ASP A 52 8.778 22.114 21.885 1.00 5.30 O\nATOM 406 N TYR A 53 7.216 16.983 21.413 1.00 7.53 N\nATOM 407 CA TYR A 53 6.636 15.841 20.700 1.00 6.01 C\nATOM 408 C TYR A 53 5.255 15.835 20.044 1.00 7.84 C\nATOM 409 O TYR A 53 4.249 16.258 20.653 1.00 7.57 O\nATOM 410 CB TYR A 53 6.580 14.636 21.655 1.00 5.06 C\nATOM 411 CG TYR A 53 7.876 14.229 22.371 1.00 9.86 C\nATOM 412 CD1 TYR A 53 8.556 13.089 21.907 1.00 7.81 C\nATOM 413 CD2 TYR A 53 8.325 14.899 23.477 1.00 7.89 C\nATOM 414 CE1 TYR A 53 9.781 12.687 22.586 1.00 7.56 C\nATOM 415 CE2 TYR A 53 9.523 14.512 24.151 1.00 5.96 C\nATOM 416 CZ TYR A 53 10.185 13.372 23.677 1.00 8.81 C\nATOM 417 OH TYR A 53 11.330 12.977 24.335 1.00 8.66 O\nATOM 418 N GLY A 54 5.243 15.343 18.816 1.00 8.84 N\nATOM 419 CA GLY A 54 4.046 15.335 17.966 1.00 6.30 C\nATOM 420 C GLY A 54 3.699 16.443 16.974 1.00 7.27 C\nATOM 421 O GLY A 54 4.511 17.358 16.721 1.00 6.69 O\nATOM 422 N ILE A 55 2.493 16.333 16.441 1.00 6.43 N\nATOM 423 CA ILE A 55 1.911 17.349 15.555 1.00 4.03 C\nATOM 424 C ILE A 55 1.722 18.713 16.221 1.00 8.54 C\nATOM 425 O ILE A 55 1.801 19.770 15.558 1.00 10.00 O\nATOM 426 CB ILE A 55 0.510 16.931 15.043 1.00 8.31 C\nATOM 427 CG1 ILE A 55 0.118 17.636 13.716 1.00 5.01 C\nATOM 428 CG2 ILE A 55 -0.370 17.234 16.259 1.00 4.29 C\nATOM 429 CD1 ILE A 55 0.371 16.778 12.455 1.00 7.30 C\nATOM 430 N LEU A 56 1.481 18.652 17.521 1.00 8.46 N\nATOM 431 CA LEU A 56 1.284 19.842 18.359 1.00 5.81 C\nATOM 432 C LEU A 56 2.435 20.174 19.310 1.00 7.44 C\nATOM 433 O LEU A 56 2.329 21.087 20.156 1.00 9.20 O\nATOM 434 CB LEU A 56 0.019 19.675 19.223 1.00 5.96 C\nATOM 435 CG LEU A 56 -1.177 20.548 18.907 1.00 7.67 C\nATOM 436 CD1 LEU A 56 -0.984 21.197 17.557 1.00 6.69 C\nATOM 437 CD2 LEU A 56 -2.447 19.731 18.907 1.00 6.69 C\nATOM 438 N GLN A 57 3.511 19.421 19.139 1.00 7.93 N\nATOM 439 CA GLN A 57 4.742 19.591 19.921 1.00 5.51 C\nATOM 440 C GLN A 57 4.622 19.805 21.431 1.00 7.63 C\nATOM 441 O GLN A 57 5.078 20.834 21.974 1.00 10.99 O\nATOM 442 CB GLN A 57 5.494 20.766 19.362 1.00 2.73 C\nATOM 443 CG GLN A 57 6.092 20.502 18.047 1.00 6.64 C\nATOM 444 CD GLN A 57 7.256 19.501 18.049 1.00 9.13 C\nATOM 445 OE1 GLN A 57 8.421 19.929 18.351 1.00 8.27 O\nATOM 446 NE2 GLN A 57 6.999 18.283 17.812 1.00 8.27 N\nATOM 447 N ILE A 58 4.010 18.821 22.069 1.00 6.69 N\nATOM 448 CA ILE A 58 3.805 18.812 23.524 1.00 6.33 C\nATOM 449 C ILE A 58 5.124 18.505 24.233 1.00 5.54 C\nATOM 450 O ILE A 58 5.874 17.588 23.832 1.00 8.52 O\nATOM 451 CB ILE A 58 2.770 17.741 23.951 1.00 8.39 C\nATOM 452 CG1 ILE A 58 1.357 17.995 23.356 1.00 6.57 C\nATOM 453 CG2 ILE A 58 2.882 17.790 25.476 1.00 2.15 C\nATOM 454 CD1 ILE A 58 0.672 16.722 22.809 1.00 4.26 C\nATOM 455 N ASN A 59 5.370 19.282 25.278 1.00 8.24 N\nATOM 456 CA ASN A 59 6.598 19.187 26.079 1.00 6.51 C\nATOM 457 C ASN A 59 6.657 18.098 27.150 1.00 6.39 C\nATOM 458 O ASN A 59 5.646 17.797 27.821 1.00 1.57 O\nATOM 459 CB ASN A 59 6.850 20.529 26.799 1.00 5.35 C\nATOM 460 CG ASN A 59 8.304 20.695 27.156 1.00 7.04 C\nATOM 461 OD1 ASN A 59 8.624 20.463 28.488 1.00 3.38 O\nATOM 462 ND2 ASN A 59 9.173 21.064 26.386 1.00 3.38 N\nATOM 463 N SER A 60 7.849 17.536 27.285 1.00 7.46 N\nATOM 464 CA SER A 60 8.135 16.486 28.270 1.00 6.18 C\nATOM 465 C SER A 60 8.459 16.829 29.725 1.00 7.98 C\nATOM 466 O SER A 60 8.570 15.936 30.589 1.00 4.07 O\nATOM 467 CB SER A 60 9.328 15.666 27.832 1.00 7.23 C\nATOM 468 OG SER A 60 10.549 16.386 27.956 1.00 6.41 O\nATOM 469 N ARG A 61 8.597 18.126 29.957 1.00 4.65 N\nATOM 470 CA ARG A 61 8.935 18.674 31.277 1.00 5.48 C\nATOM 471 C ARG A 61 7.669 18.679 32.136 1.00 4.46 C\nATOM 472 O ARG A 61 7.734 18.586 33.380 1.00 3.84 O\nATOM 473 CB ARG A 61 9.490 20.107 31.162 1.00 5.80 C\nATOM 474 CG ARG A 61 9.442 20.917 32.471 1.00 7.33 C\nATOM 475 CD ARG A 61 10.786 21.568 32.730 1.00 2.02 C\nATOM 476 NE ARG A 61 11.028 21.726 34.173 1.00 3.43 N\nATOM 477 CZ ARG A 61 12.197 22.170 34.684 1.00 2.80 C\nATOM 478 NH1 ARG A 61 13.261 22.214 33.902 1.00 4.98 N\nATOM 479 NH2 ARG A 61 12.286 22.554 35.966 1.00 4.98 N\nATOM 480 N TRP A 62 6.547 18.783 31.442 1.00 5.29 N\nATOM 481 CA TRP A 62 5.215 18.747 32.059 1.00 6.39 C\nATOM 482 C TRP A 62 4.042 17.836 31.698 1.00 4.44 C\nATOM 483 O TRP A 62 3.345 17.298 32.585 1.00 6.04 O\nATOM 484 CB TRP A 62 4.583 20.134 31.943 1.00 6.09 C\nATOM 485 CG TRP A 62 5.548 21.368 32.081 1.00 4.17 C\nATOM 486 CD1 TRP A 62 6.265 21.993 31.136 1.00 2.78 C\nATOM 487 CD2 TRP A 62 5.785 22.088 33.256 1.00 6.50 C\nATOM 488 NE1 TRP A 62 7.026 23.073 31.736 1.00 4.73 N\nATOM 489 CE2 TRP A 62 6.699 23.142 32.967 1.00 3.83 C\nATOM 490 CE3 TRP A 62 5.313 21.940 34.540 1.00 1.93 C\nATOM 491 CZ2 TRP A 62 7.172 24.076 33.893 1.00 0.59 C\nATOM 492 CZ3 TRP A 62 5.807 22.879 35.470 1.00 5.82 C\nATOM 493 CH2 TRP A 62 6.664 23.922 35.148 1.00 2.80 C\nATOM 494 N TRP A 63 3.858 17.685 30.396 1.00 5.79 N\nATOM 495 CA TRP A 63 2.811 16.826 29.828 1.00 4.13 C\nATOM 496 C TRP A 63 2.897 15.321 29.588 1.00 7.49 C\nATOM 497 O TRP A 63 1.878 14.599 29.652 1.00 5.75 O\nATOM 498 CB TRP A 63 2.437 17.358 28.444 1.00 2.76 C\nATOM 499 CG TRP A 63 2.327 18.899 28.741 1.00 7.71 C\nATOM 500 CD1 TRP A 63 3.075 19.908 28.273 1.00 6.23 C\nATOM 501 CD2 TRP A 63 1.350 19.506 29.537 1.00 6.86 C\nATOM 502 NE1 TRP A 63 2.614 21.162 28.840 1.00 5.13 N\nATOM 503 CE2 TRP A 63 1.578 20.913 29.541 1.00 7.94 C\nATOM 504 CE3 TRP A 63 0.296 18.994 30.258 1.00 5.33 C\nATOM 505 CZ2 TRP A 63 0.802 21.854 30.226 1.00 6.15 C\nATOM 506 CZ3 TRP A 63 -0.472 19.949 30.956 1.00 4.58 C\nATOM 507 CH2 TRP A 63 -0.251 21.318 30.905 1.00 5.00 C\nATOM 508 N CYS A 64 4.119 14.885 29.323 1.00 6.23 N\nATOM 509 CA CYS A 64 4.418 13.486 28.994 1.00 5.07 C\nATOM 510 C CYS A 64 5.827 13.025 29.375 1.00 3.87 C\nATOM 511 O CYS A 64 6.794 13.816 29.342 1.00 3.90 O\nATOM 512 CB CYS A 64 4.294 13.175 27.342 1.00 5.74 C\nATOM 513 SG CYS A 64 5.622 13.979 26.390 1.00 16.82 S\nATOM 514 N ASN A 65 5.903 11.750 29.722 1.00 7.32 N\nATOM 515 CA ASN A 65 7.171 11.074 30.027 1.00 6.52 C\nATOM 516 C ASN A 65 7.861 10.440 28.817 1.00 3.90 C\nATOM 517 O ASN A 65 7.263 9.613 28.095 1.00 9.86 O\nATOM 518 CB ASN A 65 6.930 9.969 31.078 1.00 2.80 C\nATOM 519 CG ASN A 65 8.230 9.393 31.577 1.00 4.52 C\nATOM 520 OD1 ASN A 65 9.190 10.051 31.935 1.00 4.94 O\nATOM 521 ND2 ASN A 65 8.264 8.196 31.668 1.00 4.94 N\nATOM 522 N ASP A 66 9.109 10.845 28.633 1.00 3.36 N\nATOM 523 CA ASP A 66 10.020 10.221 27.666 1.00 5.57 C\nATOM 524 C ASP A 66 11.235 9.653 28.403 1.00 7.41 C\nATOM 525 O ASP A 66 12.226 9.222 27.775 1.00 7.13 O\nATOM 526 CB ASP A 66 10.454 11.267 26.615 1.00 5.86 C\nATOM 527 CG ASP A 66 11.270 12.368 27.240 1.00 7.87 C\nATOM 528 OD1 ASP A 66 11.334 12.350 28.628 1.00 8.77 O\nATOM 529 OD2 ASP A 66 11.807 13.272 26.625 1.00 8.77 O\nATOM 530 N GLY A 67 11.120 9.664 29.722 1.00 5.92 N\nATOM 531 CA GLY A 67 12.121 9.074 30.620 1.00 6.19 C\nATOM 532 C GLY A 67 13.574 9.550 30.676 1.00 6.38 C\nATOM 533 O GLY A 67 14.460 8.855 31.218 1.00 6.50 O\nATOM 534 N ARG A 68 13.778 10.731 30.114 1.00 4.00 N\nATOM 535 CA ARG A 68 15.050 11.459 30.212 1.00 6.96 C\nATOM 536 C ARG A 68 14.960 12.972 30.420 1.00 8.21 C\nATOM 537 O ARG A 68 15.933 13.716 30.169 1.00 7.11 O\nATOM 538 CB ARG A 68 15.898 11.276 28.936 1.00 7.03 C\nATOM 539 CG ARG A 68 15.316 11.957 27.682 1.00 5.43 C\nATOM 540 CD ARG A 68 16.417 12.212 26.671 1.00 6.18 C\nATOM 541 NE ARG A 68 15.861 12.668 25.386 1.00 8.14 N\nATOM 542 CZ ARG A 68 16.611 13.225 24.409 1.00 4.50 C\nATOM 543 NH1 ARG A 68 17.949 13.225 24.485 1.00 6.05 N\nATOM 544 NH2 ARG A 68 16.004 13.766 23.367 1.00 6.05 N\nATOM 545 N THR A 69 13.789 13.386 30.881 1.00 5.55 N\nATOM 546 CA THR A 69 13.568 14.735 31.414 1.00 3.36 C\nATOM 547 C THR A 69 13.175 14.685 32.890 1.00 5.30 C\nATOM 548 O THR A 69 12.008 14.402 33.238 1.00 6.25 O\nATOM 549 CB THR A 69 12.474 15.390 30.549 1.00 5.91 C\nATOM 550 OG1 THR A 69 12.802 15.001 29.219 1.00 7.37 O\nATOM 551 CG2 THR A 69 12.465 16.885 30.672 1.00 5.60 C\nATOM 552 N PRO A 70 14.165 14.968 33.722 1.00 9.20 N\nATOM 553 CA PRO A 70 14.000 15.011 35.179 1.00 1.75 C\nATOM 554 C PRO A 70 13.077 15.708 36.179 1.00 4.96 C\nATOM 555 O PRO A 70 12.640 15.106 37.183 1.00 4.82 O\nATOM 556 CB PRO A 70 15.371 15.319 35.687 1.00 4.10 C\nATOM 557 CG PRO A 70 16.308 15.083 34.519 1.00 2.81 C\nATOM 558 CD PRO A 70 15.472 15.433 33.293 1.00 7.66 C\nATOM 559 N GLY A 71 12.800 16.960 35.870 1.00 2.27 N\nATOM 560 CA GLY A 71 11.889 17.797 36.660 1.00 3.74 C\nATOM 561 C GLY A 71 10.548 17.095 36.451 1.00 8.15 C\nATOM 562 O GLY A 71 9.658 17.126 37.328 1.00 3.65 O\nATOM 563 N SER A 72 10.443 16.472 35.290 1.00 4.04 N\nATOM 564 CA SER A 72 9.195 15.862 34.820 1.00 3.01 C\nATOM 565 C SER A 72 7.912 15.477 35.556 1.00 6.25 C\nATOM 566 O SER A 72 7.890 14.518 36.357 1.00 6.37 O\nATOM 567 CB SER A 72 9.473 14.512 34.199 1.00 4.23 C\nATOM 568 OG SER A 72 9.506 14.574 32.777 1.00 3.61 O\nATOM 569 N ARG A 73 6.871 16.234 35.258 1.00 7.96 N\nATOM 570 CA ARG A 73 5.530 16.009 35.808 1.00 4.66 C\nATOM 571 C ARG A 73 5.083 15.426 34.469 1.00 5.78 C\nATOM 572 O ARG A 73 5.563 15.838 33.391 1.00 2.98 O\nATOM 573 CB ARG A 73 4.895 17.327 36.289 1.00 4.04 C\nATOM 574 CG ARG A 73 4.908 17.520 37.816 1.00 2.26 C\nATOM 575 CD ARG A 73 5.304 18.941 38.158 1.00 1.15 C\nATOM 576 NE ARG A 73 6.050 18.993 39.425 1.00 1.65 N\nATOM 577 CZ ARG A 73 7.186 19.704 39.588 1.00 3.54 C\nATOM 578 NH1 ARG A 73 7.776 20.306 38.546 1.00 1.25 N\nATOM 579 NH2 ARG A 73 7.710 19.805 40.795 1.00 1.25 N\nATOM 580 N ASN A 74 4.165 14.479 34.575 1.00 3.26 N\nATOM 581 CA ASN A 74 3.595 13.783 33.416 1.00 3.30 C\nATOM 582 C ASN A 74 2.086 13.965 33.577 1.00 7.29 C\nATOM 583 O ASN A 74 1.339 12.990 33.806 1.00 5.81 O\nATOM 584 CB ASN A 74 4.044 12.307 33.428 1.00 3.84 C\nATOM 585 CG ASN A 74 3.302 11.497 32.398 1.00 4.29 C\nATOM 586 OD1 ASN A 74 3.099 10.299 32.467 1.00 5.46 O\nATOM 587 ND2 ASN A 74 2.768 12.220 31.338 1.00 5.46 N\nATOM 588 N LEU A 75 1.679 15.217 33.447 1.00 6.81 N\nATOM 589 CA LEU A 75 0.284 15.630 33.645 1.00 5.40 C\nATOM 590 C LEU A 75 -0.742 15.016 32.694 1.00 5.96 C\nATOM 591 O LEU A 75 -1.950 14.938 33.010 1.00 7.05 O\nATOM 592 CB LEU A 75 0.161 17.155 33.497 1.00 4.99 C\nATOM 593 CG LEU A 75 0.412 18.008 34.722 1.00 4.93 C\nATOM 594 CD1 LEU A 75 -0.389 17.470 35.883 1.00 2.72 C\nATOM 595 CD2 LEU A 75 1.880 18.016 35.068 1.00 2.72 C\nATOM 596 N CYS A 76 -0.231 14.589 31.551 1.00 5.89 N\nATOM 597 CA CYS A 76 -1.035 13.954 30.501 1.00 6.31 C\nATOM 598 C CYS A 76 -1.177 12.452 30.746 1.00 10.24 C\nATOM 599 O CYS A 76 -2.044 11.780 30.146 1.00 5.94 O\nATOM 600 CB CYS A 76 -1.300 14.441 29.129 1.00 6.64 C\nATOM 601 SG CYS A 76 -1.502 16.173 28.624 1.00 16.02 S\nATOM 602 N ASN A 77 -0.320 11.967 31.631 1.00 5.79 N\nATOM 603 CA ASN A 77 -0.117 10.529 31.844 1.00 7.20 C\nATOM 604 C ASN A 77 -0.018 9.734 30.542 1.00 5.54 C\nATOM 605 O ASN A 77 -0.803 8.791 30.300 1.00 8.35 O\nATOM 606 CB ASN A 77 -1.279 9.963 32.688 1.00 6.44 C\nATOM 607 CG ASN A 77 -0.801 9.493 34.036 1.00 4.41 C\nATOM 608 OD1 ASN A 77 -0.102 8.293 34.038 1.00 3.41 O\nATOM 609 ND2 ASN A 77 -1.033 10.053 35.091 1.00 3.41 N\nATOM 610 N ILE A 78 0.953 10.135 29.739 1.00 5.45 N\nATOM 611 CA ILE A 78 1.253 9.486 28.457 1.00 4.68 C\nATOM 612 C ILE A 78 2.780 9.491 28.374 1.00 6.97 C\nATOM 613 O ILE A 78 3.451 10.415 28.882 1.00 6.38 O\nATOM 614 CB ILE A 78 0.631 10.254 27.265 1.00 8.06 C\nATOM 615 CG1 ILE A 78 0.124 9.312 26.139 1.00 4.79 C\nATOM 616 CG2 ILE A 78 1.762 11.213 26.889 1.00 4.09 C\nATOM 617 CD1 ILE A 78 -0.732 8.132 26.652 1.00 4.11 C\nATOM 618 N PRO A 79 3.288 8.456 27.727 1.00 7.99 N\nATOM 619 CA PRO A 79 4.713 8.330 27.412 1.00 3.81 C\nATOM 620 C PRO A 79 4.640 9.231 26.179 1.00 9.61 C\nATOM 621 O PRO A 79 3.689 9.144 25.372 1.00 5.11 O\nATOM 622 CB PRO A 79 4.921 6.854 27.259 1.00 5.66 C\nATOM 623 CG PRO A 79 3.592 6.123 27.239 1.00 3.52 C\nATOM 624 CD PRO A 79 2.569 7.202 27.578 1.00 5.00 C\nATOM 625 N CYS A 80 5.656 10.072 26.066 1.00 7.25 N\nATOM 626 CA CYS A 80 5.808 10.997 24.936 1.00 7.22 C\nATOM 627 C CYS A 80 5.689 10.383 23.542 1.00 9.39 C\nATOM 628 O CYS A 80 5.102 10.988 22.618 1.00 7.33 O\nATOM 629 CB CYS A 80 7.115 11.720 25.134 1.00 8.90 C\nATOM 630 SG CYS A 80 7.226 12.794 26.597 1.00 15.69 S\nATOM 631 N SER A 81 6.248 9.189 23.429 1.00 9.69 N\nATOM 632 CA SER A 81 6.261 8.425 22.176 1.00 7.60 C\nATOM 633 C SER A 81 4.863 8.258 21.581 1.00 6.67 C\nATOM 634 O SER A 81 4.681 8.280 20.344 1.00 9.20 O\nATOM 635 CB SER A 81 6.845 7.049 22.404 1.00 7.70 C\nATOM 636 OG SER A 81 6.167 6.345 23.439 1.00 6.77 O\nATOM 637 N ALA A 82 3.908 8.100 22.483 1.00 4.97 N\nATOM 638 CA ALA A 82 2.489 7.969 22.134 1.00 8.23 C\nATOM 639 C ALA A 82 1.956 9.124 21.287 1.00 7.81 C\nATOM 640 O ALA A 82 0.979 8.967 20.523 1.00 4.56 O\nATOM 641 CB ALA A 82 1.689 7.993 23.446 1.00 6.38 C\nATOM 642 N LEU A 83 2.621 10.258 21.443 1.00 9.73 N\nATOM 643 CA LEU A 83 2.138 11.547 20.933 1.00 8.38 C\nATOM 644 C LEU A 83 2.577 11.634 19.471 1.00 8.14 C\nATOM 645 O LEU A 83 2.140 12.532 18.718 1.00 8.31 O\nATOM 646 CB LEU A 83 2.726 12.699 21.769 1.00 5.05 C\nATOM 647 CG LEU A 83 2.205 12.890 23.178 1.00 9.54 C\nATOM 648 CD1 LEU A 83 2.776 14.162 23.757 1.00 6.61 C\nATOM 649 CD2 LEU A 83 0.698 12.954 23.181 1.00 6.61 C\nATOM 650 N LEU A 84 3.430 10.689 19.107 1.00 7.28 N\nATOM 651 CA LEU A 84 3.978 10.584 17.749 1.00 7.18 C\nATOM 652 C LEU A 84 3.378 9.654 16.695 1.00 5.88 C\nATOM 653 O LEU A 84 3.826 9.627 15.528 1.00 6.40 O\nATOM 654 CB LEU A 84 5.452 10.142 17.808 1.00 5.54 C\nATOM 655 CG LEU A 84 6.401 10.950 18.668 1.00 8.53 C\nATOM 656 CD1 LEU A 84 7.811 10.448 18.470 1.00 5.00 C\nATOM 657 CD2 LEU A 84 6.321 12.414 18.312 1.00 5.00 C\nATOM 658 N SER A 85 2.372 8.917 17.136 1.00 6.53 N\nATOM 659 CA SER A 85 1.743 7.858 16.338 1.00 7.25 C\nATOM 660 C SER A 85 0.811 8.628 15.401 1.00 4.02 C\nATOM 661 O SER A 85 0.515 9.822 15.624 1.00 8.63 O\nATOM 662 CB SER A 85 1.006 6.889 17.235 1.00 3.82 C\nATOM 663 OG SER A 85 -0.358 7.258 17.414 1.00 5.20 O\nATOM 664 N SER A 86 0.370 7.917 14.377 1.00 5.75 N\nATOM 665 CA SER A 86 -0.493 8.474 13.328 1.00 10.23 C\nATOM 666 C SER A 86 -1.961 8.775 13.630 1.00 10.38 C\nATOM 667 O SER A 86 -2.652 9.464 12.847 1.00 2.62 O\nATOM 668 CB SER A 86 -0.544 7.540 12.138 1.00 5.61 C\nATOM 669 OG SER A 86 0.714 6.920 11.891 1.00 2.24 O\nATOM 670 N ASP A 87 -2.397 8.252 14.765 1.00 7.91 N\nATOM 671 CA ASP A 87 -3.703 8.580 15.349 1.00 7.96 C\nATOM 672 C ASP A 87 -3.278 9.708 16.290 1.00 7.48 C\nATOM 673 O ASP A 87 -2.358 9.544 17.119 1.00 5.44 O\nATOM 674 CB ASP A 87 -4.296 7.326 16.026 1.00 4.77 C\nATOM 675 CG ASP A 87 -5.651 7.609 16.619 1.00 8.20 C\nATOM 676 OD1 ASP A 87 -5.868 8.414 17.507 1.00 5.17 O\nATOM 677 OD2 ASP A 87 -6.570 7.022 16.116 1.00 5.17 O\nATOM 678 N ILE A 88 -3.968 10.827 16.137 1.00 7.35 N\nATOM 679 CA ILE A 88 -3.676 12.058 16.882 1.00 6.31 C\nATOM 680 C ILE A 88 -4.476 12.191 18.179 1.00 11.89 C\nATOM 681 O ILE A 88 -4.449 13.246 18.848 1.00 9.48 O\nATOM 682 CB ILE A 88 -3.999 13.324 16.050 1.00 7.40 C\nATOM 683 CG1 ILE A 88 -5.520 13.503 15.790 1.00 3.39 C\nATOM 684 CG2 ILE A 88 -3.120 13.117 14.814 1.00 5.69 C\nATOM 685 CD1 ILE A 88 -5.893 14.881 15.197 1.00 7.34 C\nATOM 686 N THR A 89 -5.166 11.108 18.500 1.00 6.35 N\nATOM 687 CA THR A 89 -6.137 11.073 19.601 1.00 6.05 C\nATOM 688 C THR A 89 -5.518 11.514 20.928 1.00 6.93 C\nATOM 689 O THR A 89 -6.071 12.379 21.641 1.00 8.34 O\nATOM 690 CB THR A 89 -6.676 9.632 19.684 1.00 6.38 C\nATOM 691 OG1 THR A 89 -7.389 9.456 18.464 1.00 7.23 O\nATOM 692 CG2 THR A 89 -7.590 9.426 20.862 1.00 5.18 C\nATOM 693 N ALA A 90 -4.378 10.908 21.220 1.00 9.43 N\nATOM 694 CA ALA A 90 -3.609 11.188 22.439 1.00 7.16 C\nATOM 695 C ALA A 90 -3.093 12.623 22.544 1.00 7.06 C\nATOM 696 O ALA A 90 -3.062 13.219 23.642 1.00 11.16 O\nATOM 697 CB ALA A 90 -2.366 10.285 22.407 1.00 4.15 C\nATOM 698 N SER A 91 -2.704 13.142 21.390 1.00 7.90 N\nATOM 699 CA SER A 91 -2.271 14.538 21.243 1.00 5.16 C\nATOM 700 C SER A 91 -3.335 15.615 21.450 1.00 5.99 C\nATOM 701 O SER A 91 -3.088 16.646 22.107 1.00 6.67 O\nATOM 702 CB SER A 91 -1.709 14.771 19.858 1.00 9.90 C\nATOM 703 OG SER A 91 -0.485 14.073 19.653 1.00 5.99 O\nATOM 704 N VAL A 92 -4.499 15.339 20.885 1.00 7.38 N\nATOM 705 CA VAL A 92 -5.696 16.168 21.065 1.00 9.47 C\nATOM 706 C VAL A 92 -6.000 16.144 22.563 1.00 8.29 C\nATOM 707 O VAL A 92 -6.050 17.201 23.229 1.00 5.11 O\nATOM 708 CB VAL A 92 -6.839 15.621 20.222 1.00 6.94 C\nATOM 709 CG1 VAL A 92 -8.256 15.940 20.758 1.00 5.20 C\nATOM 710 CG2 VAL A 92 -6.685 15.967 18.764 1.00 5.20 C\nATOM 711 N ASN A 93 -6.191 14.933 23.056 1.00 6.83 N\nATOM 712 CA ASN A 93 -6.649 14.687 24.429 1.00 8.22 C\nATOM 713 C ASN A 93 -5.798 15.516 25.392 1.00 8.44 C\nATOM 714 O ASN A 93 -6.318 16.114 26.357 1.00 6.51 O\nATOM 715 CB ASN A 93 -6.543 13.180 24.747 1.00 5.42 C\nATOM 716 CG ASN A 93 -7.855 12.475 24.517 1.00 6.22 C\nATOM 717 OD1 ASN A 93 -8.905 13.286 24.106 1.00 4.86 O\nATOM 718 ND2 ASN A 93 -8.054 11.291 24.719 1.00 4.86 N\nATOM 719 N CYS A 94 -4.507 15.530 25.098 1.00 6.26 N\nATOM 720 CA CYS A 94 -3.491 16.132 25.968 1.00 5.76 C\nATOM 721 C CYS A 94 -3.460 17.640 25.717 1.00 7.19 C\nATOM 722 O CYS A 94 -3.312 18.448 26.658 1.00 7.24 O\nATOM 723 CB CYS A 94 -2.104 15.661 25.614 1.00 7.70 C\nATOM 724 SG CYS A 94 -0.751 16.286 26.655 1.00 17.52 S\nATOM 725 N ALA A 95 -3.608 17.978 24.446 1.00 8.04 N\nATOM 726 CA ALA A 95 -3.642 19.372 23.984 1.00 4.76 C\nATOM 727 C ALA A 95 -4.806 20.146 24.604 1.00 7.51 C\nATOM 728 O ALA A 95 -4.728 21.376 24.808 1.00 9.40 O\nATOM 729 CB ALA A 95 -3.884 19.371 22.467 1.00 8.34 C\nATOM 730 N LYS A 96 -5.859 19.397 24.892 1.00 5.34 N\nATOM 731 CA LYS A 96 -7.077 19.930 25.515 1.00 3.69 C\nATOM 732 C LYS A 96 -6.787 20.418 26.936 1.00 7.22 C\nATOM 733 O LYS A 96 -7.221 21.518 27.341 1.00 7.12 O\nATOM 734 CB LYS A 96 -8.173 18.872 25.577 1.00 5.18 C\nATOM 735 CG LYS A 96 -8.864 18.597 24.253 1.00 6.16 C\nATOM 736 CD LYS A 96 -10.303 18.152 24.471 1.00 6.55 C\nATOM 737 CE LYS A 96 -10.943 17.676 23.175 1.00 2.93 C\nATOM 738 NZ LYS A 96 -11.372 16.265 23.285 1.00 5.32 N\nATOM 739 N LYS A 97 -6.053 19.583 27.655 1.00 7.90 N\nATOM 740 CA LYS A 97 -5.564 19.899 29.003 1.00 6.12 C\nATOM 741 C LYS A 97 -4.650 21.123 29.083 1.00 7.79 C\nATOM 742 O LYS A 97 -4.714 21.914 30.048 1.00 8.52 O\nATOM 743 CB LYS A 97 -4.777 18.734 29.592 1.00 3.20 C\nATOM 744 CG LYS A 97 -5.631 17.629 30.185 1.00 3.57 C\nATOM 745 CD LYS A 97 -5.012 17.090 31.470 1.00 4.69 C\nATOM 746 CE LYS A 97 -6.040 16.365 32.325 1.00 5.34 C\nATOM 747 NZ LYS A 97 -5.848 16.676 33.758 1.00 3.61 N\nATOM 748 N ILE A 98 -3.822 21.247 28.057 1.00 6.49 N\nATOM 749 CA ILE A 98 -2.695 22.188 28.043 1.00 7.09 C\nATOM 750 C ILE A 98 -3.443 23.520 27.957 1.00 8.85 C\nATOM 751 O ILE A 98 -3.258 24.420 28.803 1.00 0.96 O\nATOM 752 CB ILE A 98 -1.759 21.946 26.833 1.00 10.99 C\nATOM 753 CG1 ILE A 98 -0.719 20.822 27.091 1.00 5.84 C\nATOM 754 CG2 ILE A 98 -1.197 23.348 26.589 1.00 6.76 C\nATOM 755 CD1 ILE A 98 -0.368 19.997 25.832 1.00 5.68 C\nATOM 756 N VAL A 99 -4.277 23.605 26.933 1.00 4.98 N\nATOM 757 CA VAL A 99 -5.126 24.777 26.684 1.00 4.35 C\nATOM 758 C VAL A 99 -6.220 25.287 27.623 1.00 6.26 C\nATOM 759 O VAL A 99 -6.579 26.485 27.604 1.00 4.54 O\nATOM 760 CB VAL A 99 -5.881 24.599 25.374 1.00 4.58 C\nATOM 761 CG1 VAL A 99 -7.242 23.869 25.500 1.00 4.51 C\nATOM 762 CG2 VAL A 99 -5.991 25.888 24.602 1.00 4.51 C\nATOM 763 N SER A 100 -6.719 24.361 28.426 1.00 6.28 N\nATOM 764 CA SER A 100 -7.754 24.640 29.429 1.00 6.27 C\nATOM 765 C SER A 100 -7.148 25.347 30.644 1.00 6.62 C\nATOM 766 O SER A 100 -7.856 26.042 31.404 1.00 2.15 O\nATOM 767 CB SER A 100 -8.411 23.354 29.880 1.00 7.28 C\nATOM 768 OG SER A 100 -9.394 22.901 28.952 1.00 2.06 O\nATOM 769 N ASP A 101 -5.846 25.151 30.791 1.00 5.73 N\nATOM 770 CA ASP A 101 -5.195 25.028 32.101 1.00 6.23 C\nATOM 771 C ASP A 101 -4.688 26.407 32.526 1.00 5.68 C\nATOM 772 O ASP A 101 -4.196 26.592 33.660 1.00 3.17 O\nATOM 773 CB ASP A 101 -4.040 24.008 32.010 1.00 2.31 C\nATOM 774 CG ASP A 101 -4.250 23.038 30.875 1.00 1.84 C\nATOM 775 OD1 ASP A 101 -5.315 22.517 30.592 1.00 1.65 O\nATOM 776 OD2 ASP A 101 -3.289 22.831 30.187 1.00 1.65 O\nATOM 777 N GLY A 102 -4.827 27.343 31.600 1.00 6.06 N\nATOM 778 CA GLY A 102 -4.564 28.766 31.850 1.00 6.78 C\nATOM 779 C GLY A 102 -4.189 29.899 30.893 1.00 4.78 C\nATOM 780 O GLY A 102 -4.797 30.990 30.915 1.00 4.70 O\nATOM 781 N ASN A 103 -3.194 29.603 30.071 1.00 6.08 N\nATOM 782 CA ASN A 103 -2.659 30.551 29.085 1.00 7.32 C\nATOM 783 C ASN A 103 -3.235 30.404 27.676 1.00 7.20 C\nATOM 784 O ASN A 103 -2.774 31.062 26.718 1.00 8.07 O\nATOM 785 CB ASN A 103 -1.126 30.391 28.992 1.00 6.18 C\nATOM 786 CG ASN A 103 -0.485 30.448 30.354 1.00 3.93 C\nATOM 787 OD1 ASN A 103 -0.597 31.374 31.138 1.00 1.93 O\nATOM 788 ND2 ASN A 103 0.126 29.467 30.680 1.00 1.93 N\nATOM 789 N GLY A 104 -4.236 29.544 27.590 1.00 6.11 N\nATOM 790 CA GLY A 104 -4.933 29.247 26.332 1.00 3.96 C\nATOM 791 C GLY A 104 -3.781 28.789 25.437 1.00 8.85 C\nATOM 792 O GLY A 104 -2.788 28.199 25.915 1.00 5.70 O\nATOM 793 N MET A 105 -3.944 29.079 24.156 1.00 7.61 N\nATOM 794 CA MET A 105 -2.996 28.667 23.113 1.00 5.88 C\nATOM 795 C MET A 105 -1.664 29.416 23.044 1.00 7.15 C\nATOM 796 O MET A 105 -0.854 29.206 22.114 1.00 7.92 O\nATOM 797 CB MET A 105 -3.645 28.821 21.715 1.00 4.34 C\nATOM 798 CG MET A 105 -4.905 27.990 21.606 1.00 7.08 C\nATOM 799 SD MET A 105 -5.271 27.559 19.909 1.00 18.17 S\nATOM 800 CE MET A 105 -3.740 26.779 19.481 1.00 6.97 C\nATOM 801 N ASN A 106 -1.471 30.270 24.038 1.00 8.68 N\nATOM 802 CA ASN A 106 -0.252 31.077 24.179 1.00 7.47 C\nATOM 803 C ASN A 106 0.834 30.083 24.591 1.00 6.72 C\nATOM 804 O ASN A 106 2.046 30.376 24.498 1.00 7.62 O\nATOM 805 CB ASN A 106 -0.486 32.190 25.224 1.00 7.62 C\nATOM 806 CG ASN A 106 -1.276 33.332 24.641 1.00 7.06 C\nATOM 807 OD1 ASN A 106 -0.738 33.911 23.498 1.00 7.11 O\nATOM 808 ND2 ASN A 106 -2.291 33.799 25.129 1.00 7.11 N\nATOM 809 N ALA A 107 0.368 28.926 25.033 1.00 6.98 N\nATOM 810 CA ALA A 107 1.231 27.860 25.559 1.00 5.10 C\nATOM 811 C ALA A 107 2.097 27.357 24.404 1.00 8.17 C\nATOM 812 O ALA A 107 3.119 26.669 24.616 1.00 5.18 O\nATOM 813 CB ALA A 107 0.377 26.663 26.009 1.00 7.33 C\nATOM 814 N TRP A 108 1.665 27.720 23.207 1.00 7.31 N\nATOM 815 CA TRP A 108 2.358 27.366 21.961 1.00 9.28 C\nATOM 816 C TRP A 108 3.015 28.582 21.305 1.00 5.67 C\nATOM 817 O TRP A 108 2.361 29.343 20.558 1.00 7.48 O\nATOM 818 CB TRP A 108 1.355 26.718 21.008 1.00 6.86 C\nATOM 819 CG TRP A 108 0.976 25.223 21.328 1.00 5.39 C\nATOM 820 CD1 TRP A 108 1.697 24.108 21.145 1.00 6.33 C\nATOM 821 CD2 TRP A 108 -0.209 24.797 21.936 1.00 7.37 C\nATOM 822 NE1 TRP A 108 0.928 22.954 21.572 1.00 4.99 N\nATOM 823 CE2 TRP A 108 -0.166 23.379 22.073 1.00 7.20 C\nATOM 824 CE3 TRP A 108 -1.317 25.481 22.381 1.00 7.15 C\nATOM 825 CZ2 TRP A 108 -1.172 22.592 22.641 1.00 6.46 C\nATOM 826 CZ3 TRP A 108 -2.333 24.676 22.939 1.00 5.13 C\nATOM 827 CH2 TRP A 108 -2.242 23.301 23.098 1.00 2.03 C\nATOM 828 N VAL A 109 4.298 28.728 21.599 1.00 8.54 N\nATOM 829 CA VAL A 109 5.094 29.887 21.171 1.00 9.58 C\nATOM 830 C VAL A 109 4.820 30.215 19.703 1.00 7.44 C\nATOM 831 O VAL A 109 4.593 31.388 19.336 1.00 6.20 O\nATOM 832 CB VAL A 109 6.575 29.603 21.382 1.00 4.40 C\nATOM 833 CG1 VAL A 109 7.011 28.150 21.068 1.00 1.47 C\nATOM 834 CG2 VAL A 109 7.449 30.625 20.703 1.00 1.47 C\nATOM 835 N ALA A 110 4.844 29.162 18.902 1.00 8.96 N\nATOM 836 CA ALA A 110 4.474 29.226 17.483 1.00 4.99 C\nATOM 837 C ALA A 110 3.117 29.809 17.086 1.00 2.95 C\nATOM 838 O ALA A 110 3.007 30.579 16.107 1.00 6.61 O\nATOM 839 CB ALA A 110 4.465 27.760 17.017 1.00 4.32 C\nATOM 840 N TRP A 111 2.117 29.427 17.865 1.00 7.57 N\nATOM 841 CA TRP A 111 0.732 29.873 17.670 1.00 7.22 C\nATOM 842 C TRP A 111 0.717 31.377 17.949 1.00 9.33 C\nATOM 843 O TRP A 111 0.276 32.185 17.103 1.00 8.72 O\nATOM 844 CB TRP A 111 -0.178 29.073 18.602 1.00 5.03 C\nATOM 845 CG TRP A 111 -1.496 29.887 18.321 1.00 4.63 C\nATOM 846 CD1 TRP A 111 -2.359 29.778 17.300 1.00 5.21 C\nATOM 847 CD2 TRP A 111 -2.041 30.866 19.157 1.00 8.52 C\nATOM 848 NE1 TRP A 111 -3.421 30.755 17.453 1.00 6.30 N\nATOM 849 CE2 TRP A 111 -3.243 31.351 18.566 1.00 7.60 C\nATOM 850 CE3 TRP A 111 -1.624 31.390 20.359 1.00 6.13 C\nATOM 851 CZ2 TRP A 111 -4.071 32.336 19.114 1.00 5.88 C\nATOM 852 CZ3 TRP A 111 -2.458 32.393 20.896 1.00 5.14 C\nATOM 853 CH2 TRP A 111 -3.647 32.814 20.318 1.00 5.53 C\nATOM 854 N ARG A 112 1.206 31.713 19.134 1.00 6.14 N\nATOM 855 CA ARG A 112 1.321 33.104 19.591 1.00 7.16 C\nATOM 856 C ARG A 112 1.993 34.098 18.643 1.00 13.00 C\nATOM 857 O ARG A 112 1.458 35.195 18.374 1.00 5.49 O\nATOM 858 CB ARG A 112 2.129 33.197 20.901 1.00 8.48 C\nATOM 859 CG ARG A 112 2.323 34.631 21.428 1.00 4.24 C\nATOM 860 CD ARG A 112 3.227 34.620 22.645 1.00 6.36 C\nATOM 861 NE ARG A 112 3.352 33.262 23.200 1.00 6.55 N\nATOM 862 CZ ARG A 112 4.533 32.711 23.554 1.00 1.38 C\nATOM 863 NH1 ARG A 112 5.690 33.338 23.294 1.00 3.69 N\nATOM 864 NH2 ARG A 112 4.535 31.543 24.171 1.00 3.69 N\nATOM 865 N ASN A 113 3.152 33.682 18.156 1.00 7.37 N\nATOM 866 CA ASN A 113 3.974 34.485 17.242 1.00 4.17 C\nATOM 867 C ASN A 113 3.701 34.537 15.738 1.00 4.05 C\nATOM 868 O ASN A 113 4.036 35.528 15.055 1.00 9.08 O\nATOM 869 CB ASN A 113 5.448 34.033 17.339 1.00 2.99 C\nATOM 870 CG ASN A 113 6.091 34.527 18.608 1.00 7.81 C\nATOM 871 OD1 ASN A 113 5.666 35.439 19.295 1.00 6.54 O\nATOM 872 ND2 ASN A 113 7.211 33.819 19.025 1.00 6.54 N\nATOM 873 N ARG A 114 3.090 33.463 15.264 1.00 10.46 N\nATOM 874 CA ARG A 114 2.707 33.315 13.854 1.00 8.35 C\nATOM 875 C ARG A 114 1.272 33.006 13.425 1.00 9.44 C\nATOM 876 O ARG A 114 0.968 32.904 12.216 1.00 7.58 O\nATOM 877 CB ARG A 114 3.494 32.174 13.177 1.00 7.04 C\nATOM 878 CG ARG A 114 4.864 31.879 13.816 1.00 4.86 C\nATOM 879 CD ARG A 114 5.576 30.787 13.041 1.00 4.76 C\nATOM 880 NE ARG A 114 5.894 31.230 11.674 1.00 10.02 N\nATOM 881 CZ ARG A 114 6.600 30.482 10.797 1.00 3.54 C\nATOM 882 NH1 ARG A 114 7.459 29.545 11.227 1.00 4.40 N\nATOM 883 NH2 ARG A 114 6.427 30.680 9.502 1.00 4.40 N\nATOM 884 N CYS A 115 0.424 32.870 14.433 1.00 3.86 N\nATOM 885 CA CYS A 115 -0.977 32.469 14.254 1.00 5.72 C\nATOM 886 C CYS A 115 -1.939 33.510 14.827 1.00 8.42 C\nATOM 887 O CYS A 115 -2.800 34.059 14.105 1.00 10.34 O\nATOM 888 CB CYS A 115 -1.473 31.102 14.660 1.00 8.91 C\nATOM 889 SG CYS A 115 -0.692 29.682 13.829 1.00 17.65 S\nATOM 890 N LYS A 116 -1.762 33.759 16.116 1.00 13.98 N\nATOM 891 CA LYS A 116 -2.486 34.814 16.838 1.00 6.58 C\nATOM 892 C LYS A 116 -2.683 36.087 16.014 1.00 9.01 C\nATOM 893 O LYS A 116 -1.707 36.766 15.631 1.00 7.10 O\nATOM 894 CB LYS A 116 -1.752 35.214 18.113 1.00 3.17 C\nATOM 895 CG LYS A 116 -2.639 35.792 19.199 1.00 5.97 C\nATOM 896 CD LYS A 116 -2.044 35.546 20.581 1.00 4.24 C\nATOM 897 CE LYS A 116 -2.520 36.581 21.588 1.00 5.25 C\nATOM 898 NZ LYS A 116 -1.714 36.521 22.827 1.00 7.60 N\nATOM 899 N GLY A 117 -3.951 36.379 15.766 1.00 5.56 N\nATOM 900 CA GLY A 117 -4.378 37.635 15.138 1.00 5.29 C\nATOM 901 C GLY A 117 -4.172 37.815 13.634 1.00 4.38 C\nATOM 902 O GLY A 117 -3.896 38.934 13.149 1.00 5.66 O\nATOM 903 N THR A 118 -4.318 36.702 12.932 1.00 7.50 N\nATOM 904 CA THR A 118 -4.023 36.614 11.496 1.00 5.50 C\nATOM 905 C THR A 118 -5.438 36.035 11.459 1.00 8.63 C\nATOM 906 O THR A 118 -6.058 35.778 12.513 1.00 8.51 O\nATOM 907 CB THR A 118 -2.752 35.756 11.344 1.00 4.45 C\nATOM 908 OG1 THR A 118 -3.207 34.423 11.555 1.00 7.81 O\nATOM 909 CG2 THR A 118 -1.690 36.117 12.347 1.00 6.13 C\nATOM 910 N ASP A 119 -5.909 35.841 10.237 1.00 7.42 N\nATOM 911 CA ASP A 119 -7.293 35.432 9.966 1.00 3.26 C\nATOM 912 C ASP A 119 -6.909 33.976 9.700 1.00 6.67 C\nATOM 913 O ASP A 119 -6.432 33.626 8.599 1.00 8.90 O\nATOM 914 CB ASP A 119 -7.860 36.269 8.799 1.00 3.54 C\nATOM 915 CG ASP A 119 -8.096 35.418 7.580 1.00 6.73 C\nATOM 916 OD1 ASP A 119 -9.160 35.320 6.994 1.00 1.85 O\nATOM 917 OD2 ASP A 119 -7.128 34.853 7.148 1.00 1.85 O\nATOM 918 N VAL A 120 -7.134 33.163 10.721 1.00 5.88 N\nATOM 919 CA VAL A 120 -6.730 31.751 10.726 1.00 6.10 C\nATOM 920 C VAL A 120 -7.663 30.801 9.977 1.00 5.79 C\nATOM 921 O VAL A 120 -7.279 29.664 9.623 1.00 5.29 O\nATOM 922 CB VAL A 120 -6.614 31.252 12.160 1.00 5.76 C\nATOM 923 CG1 VAL A 120 -5.449 31.869 12.972 1.00 4.65 C\nATOM 924 CG2 VAL A 120 -7.927 31.324 12.894 1.00 4.65 C\nATOM 925 N GLN A 121 -8.870 31.296 9.750 1.00 5.19 N\nATOM 926 CA GLN A 121 -9.825 30.681 8.823 1.00 6.02 C\nATOM 927 C GLN A 121 -9.328 30.237 7.452 1.00 6.68 C\nATOM 928 O GLN A 121 -9.892 29.314 6.827 1.00 5.82 O\nATOM 929 CB GLN A 121 -10.949 31.655 8.600 1.00 6.94 C\nATOM 930 CG GLN A 121 -11.879 31.743 9.729 1.00 1.72 C\nATOM 931 CD GLN A 121 -13.137 32.586 9.474 1.00 0.91 C\nATOM 932 OE1 GLN A 121 -14.225 32.236 10.048 1.00 2.30 O\nATOM 933 NE2 GLN A 121 -13.029 33.623 8.757 1.00 2.30 N\nATOM 934 N ALA A 122 -8.270 30.906 7.020 1.00 7.87 N\nATOM 935 CA ALA A 122 -7.629 30.645 5.725 1.00 7.72 C\nATOM 936 C ALA A 122 -7.007 29.250 5.645 1.00 6.20 C\nATOM 937 O ALA A 122 -6.693 28.747 4.544 1.00 5.55 O\nATOM 938 CB ALA A 122 -6.469 31.642 5.564 1.00 2.87 C\nATOM 939 N TRP A 123 -6.851 28.660 6.819 1.00 5.88 N\nATOM 940 CA TRP A 123 -6.268 27.322 6.975 1.00 6.99 C\nATOM 941 C TRP A 123 -7.232 26.167 6.703 1.00 9.22 C\nATOM 942 O TRP A 123 -6.815 25.056 6.309 1.00 6.32 O\nATOM 943 CB TRP A 123 -5.714 27.188 8.393 1.00 4.93 C\nATOM 944 CG TRP A 123 -4.401 28.049 8.492 1.00 6.07 C\nATOM 945 CD1 TRP A 123 -4.165 29.156 9.207 1.00 6.33 C\nATOM 946 CD2 TRP A 123 -3.187 27.756 7.863 1.00 5.36 C\nATOM 947 NE1 TRP A 123 -2.809 29.614 8.969 1.00 6.66 N\nATOM 948 CE2 TRP A 123 -2.238 28.759 8.217 1.00 7.60 C\nATOM 949 CE3 TRP A 123 -2.804 26.736 7.023 1.00 6.01 C\nATOM 950 CZ2 TRP A 123 -0.910 28.801 7.782 1.00 3.84 C\nATOM 951 CZ3 TRP A 123 -1.467 26.796 6.578 1.00 5.99 C\nATOM 952 CH2 TRP A 123 -0.553 27.762 6.976 1.00 5.99 C\nATOM 953 N ILE A 124 -8.504 26.465 6.917 1.00 8.62 N\nATOM 954 CA ILE A 124 -9.607 25.561 6.574 1.00 3.57 C\nATOM 955 C ILE A 124 -10.546 25.869 5.406 1.00 4.85 C\nATOM 956 O ILE A 124 -11.634 25.266 5.278 1.00 6.08 O\nATOM 957 CB ILE A 124 -10.605 25.401 7.747 1.00 7.88 C\nATOM 958 CG1 ILE A 124 -11.101 26.762 8.307 1.00 3.94 C\nATOM 959 CG2 ILE A 124 -9.812 24.518 8.711 1.00 5.63 C\nATOM 960 CD1 ILE A 124 -12.219 26.630 9.363 1.00 3.97 C\nATOM 961 N ARG A 125 -10.094 26.800 4.579 1.00 5.74 N\nATOM 962 CA ARG A 125 -10.680 27.053 3.257 1.00 7.80 C\nATOM 963 C ARG A 125 -10.400 25.834 2.377 1.00 4.30 C\nATOM 964 O ARG A 125 -9.302 25.241 2.427 1.00 5.59 O\nATOM 965 CB ARG A 125 -10.079 28.318 2.611 1.00 2.09 C\nATOM 966 CG ARG A 125 -10.882 29.607 2.869 1.00 1.23 C\nATOM 967 CD ARG A 125 -10.241 30.773 2.143 1.00 2.55 C\nATOM 968 NE ARG A 125 -9.998 31.898 3.060 1.00 1.58 N\nATOM 969 CZ ARG A 125 -9.027 32.814 2.868 1.00 1.00 C\nATOM 970 NH1 ARG A 125 -8.153 32.687 1.860 1.00 2.27 N\nATOM 971 NH2 ARG A 125 -8.950 33.847 3.688 1.00 2.27 N\nATOM 972 N GLY A 126 -11.408 25.495 1.588 1.00 6.66 N\nATOM 973 CA GLY A 126 -11.354 24.358 0.661 1.00 1.76 C\nATOM 974 C GLY A 126 -11.981 23.090 1.241 1.00 5.62 C\nATOM 975 O GLY A 126 -12.497 22.227 0.498 1.00 1.37 O\nATOM 976 N CYS A 127 -11.923 23.014 2.562 1.00 7.45 N\nATOM 977 CA CYS A 127 -12.328 21.822 3.316 1.00 4.38 C\nATOM 978 C CYS A 127 -13.810 21.466 3.444 1.00 5.55 C\nATOM 979 O CYS A 127 -14.658 22.333 3.747 1.00 5.82 O\nATOM 980 CB CYS A 127 -11.477 21.725 4.558 1.00 1.50 C\nATOM 981 SG CYS A 127 -9.740 22.242 4.384 1.00 14.60 S\nATOM 982 N ARG A 128 -14.081 20.191 3.213 1.00 4.41 N\nATOM 983 CA ARG A 128 -15.407 19.600 3.434 1.00 2.69 C\nATOM 984 C ARG A 128 -15.228 19.414 4.941 1.00 7.31 C\nATOM 985 O ARG A 128 -14.487 18.516 5.396 1.00 1.90 O\nATOM 986 CB ARG A 128 -15.590 18.312 2.604 1.00 0.35 C\nATOM 987 CG ARG A 128 -14.719 18.243 1.335 1.00 1.36 C\nATOM 988 CD ARG A 128 -14.891 16.897 0.658 1.00 3.92 C\nATOM 989 NE ARG A 128 -13.854 16.681 -0.364 1.00 0.25 N\nATOM 990 CZ ARG A 128 -13.411 15.458 -0.724 1.00 0.54 C\nATOM 991 NH1 ARG A 128 -13.787 14.365 -0.047 1.00 2.81 N\nATOM 992 NH2 ARG A 128 -12.600 15.351 -1.762 1.00 2.81 N\nATOM 993 N LEU A 129 -15.920 20.270 5.677 1.00 1.46 N\nATOM 994 CA LEU A 129 -15.930 20.242 7.145 1.00 6.53 C\nATOM 995 C LEU A 129 -17.437 20.359 7.380 1.00 8.26 C\nATOM 996 O LEU A 129 -18.187 20.864 6.516 1.00 4.34 O\nATOM 997 CB LEU A 129 -15.086 21.404 7.703 1.00 4.41 C\nATOM 998 CG LEU A 129 -13.595 21.390 7.436 1.00 3.74 C\nATOM 999 CD1 LEU A 129 -12.954 22.586 8.097 1.00 3.02 C\nATOM 1000 CD2 LEU A 129 -12.974 20.117 7.959 1.00 3.02 C\nATOM 1001 OXT LEU A 129 -17.840 19.891 8.551 1.00 4.69 O\nEND\n" } ], "options": [ { "label": "A", "value": "0.000", "unit": "" }, { "label": "B", "value": "0.500", "unit": "" }, { "label": "C", "value": "0.575", "unit": "" }, { "label": "D", "value": "0.930", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-GUIN-6LYZ", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists every non-hydrogen atom of hen egg-white lysozyme (PDB 6LYZ, chains A). Treat each supplied atom as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.60 nm⁻¹?", "scope": "等权点散射体；非实测 SAXS。", "inputs": [ { "name": "6LYZ-heavy-atoms.xyz", "format": "xyz", "unit": "angstrom", "text": "1001\n6LYZ chains A, non-hydrogen ATOM records (main alternate location), angstrom\nN 3.28700000 10.09200000 10.32900000\nC 2.44500000 10.45700000 9.18200000\nC 2.50000000 11.97800000 9.03800000\nO 2.58800000 12.71900000 10.04100000\nC 1.00600000 9.99500000 9.38500000\nC 0.01600000 10.54600000 8.37700000\nC -1.40400000 10.09300000 8.69900000\nC -2.26900000 10.03000000 7.45100000\nN -3.55900000 9.36200000 7.73500000\nN 2.44100000 12.40400000 7.78900000\nC 2.39600000 13.82600000 7.42500000\nC 1.00300000 14.07100000 6.84600000\nO 0.71900000 13.72200000 5.67900000\nC 3.50900000 14.14200000 6.43500000\nC 3.49000000 15.58600000 5.87400000\nC 4.86400000 13.74600000 6.95900000\nN 0.17000000 14.67400000 7.67900000\nC -1.20000000 15.05200000 7.31100000\nC -1.32000000 16.15700000 6.26400000\nO -0.42200000 17.01600000 6.12800000\nC -1.94400000 15.50200000 8.55300000\nC -2.57600000 14.50900000 9.48400000\nC -3.87900000 14.18200000 9.31200000\nC -1.85400000 13.86200000 10.45400000\nC -4.53300000 13.23500000 10.15300000\nC -2.51100000 12.87600000 11.26700000\nC -3.82300000 12.61100000 11.12500000\nN -2.43400000 16.10900000 5.55200000\nC -2.79700000 17.12800000 4.55900000\nC -3.51200000 18.19900000 5.38500000\nO -4.15300000 17.89700000 6.41400000\nN -3.38400000 19.42600000 4.90400000\nC -3.97900000 20.60600000 5.54600000\nC -5.42900000 20.27700000 5.90300000\nO -5.81900000 20.28600000 7.09100000\nC -3.93600000 21.83200000 4.61300000\nC -4.77600000 23.03000000 5.09600000\nC -4.60000000 24.20200000 4.15100000\nN -5.72000000 24.28800000 3.19900000\nC -6.89900000 24.87900000 3.49100000\nN -7.40100000 24.83800000 4.73300000\nN -7.55300000 25.50800000 2.53100000\nN -6.19000000 19.98900000 4.85900000\nC -7.58800000 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20.76300000 8.63300000\nN -10.17500000 18.15800000 9.18100000\nC -11.22700000 17.14300000 9.31100000\nC -11.17600000 16.30500000 10.58900000\nO -12.19800000 16.13400000 11.28900000\nC -11.03500000 16.16000000 8.14700000\nN -9.98000000 15.81100000 10.86200000\nC -9.71000000 14.96200000 12.03000000\nC -9.78500000 15.58800000 13.42300000\nO -10.25100000 14.95000000 14.39200000\nC -8.26200000 14.48500000 11.85100000\nN -9.32900000 16.82600000 13.48500000\nC -9.31200000 17.61600000 14.72300000\nC -10.75600000 17.95300000 15.08200000\nO -11.13300000 17.99000000 16.27300000\nC -8.47700000 18.90400000 14.51800000\nC -6.99700000 18.59000000 14.46600000\nS -6.00800000 20.07700000 14.38400000\nC -6.22300000 20.64900000 16.04600000\nN -11.53200000 18.18700000 14.03600000\nC -12.96800000 18.47400000 14.14800000\nC -13.67500000 17.26500000 14.76200000\nO -14.39800000 17.38600000 15.77400000\nC -13.57800000 18.78200000 12.78500000\nC -14.58500000 19.91700000 12.78400000\nC -15.64900000 19.70300000 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21.39000000 7.43600000\nC -12.95400000 22.58600000 8.09700000\nC -12.97400000 20.11700000 7.95900000\nO -17.84000000 19.89100000 8.55100000\n" } ], "options": [ { "label": "A", "value": "0.496", "unit": "" }, { "label": "B", "value": "0.791", "unit": "" }, { "label": "C", "value": "0.890", "unit": "" }, { "label": "D", "value": "0.913", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-GUIN-1EHZ", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists every non-hydrogen atom of yeast tRNA-Phe (PDB 1EHZ, chains A). Treat each supplied atom as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.40 nm⁻¹?", "scope": "等权点散射体；非实测 SAXS。", "inputs": [ { "name": "1EHZ-heavy-atoms.xyz", "format": "xyz", "unit": "angstrom", "text": "1329\n1EHZ chains A, non-hydrogen ATOM records (main alternate location), angstrom\nO 50.19300000 51.19000000 50.53400000\nP 50.62600000 49.73000000 50.57300000\nO 49.85400000 48.89300000 49.56200000\nO 52.13700000 49.54200000 50.51100000\nO 50.16100000 49.13600000 52.02300000\nC 50.21600000 49.94800000 53.21000000\nC 50.96800000 49.23100000 54.30900000\nO 50.45000000 47.88800000 54.47200000\nC 52.45400000 49.03000000 54.07400000\nO 53.20300000 50.17700000 54.42500000\nC 52.78100000 47.83100000 54.95700000\nO 53.01800000 48.15600000 56.31300000\nC 51.50200000 47.00700000 54.83600000\nN 51.62800000 45.99200000 53.79800000\nC 51.06400000 46.00700000 52.54700000\nN 51.37900000 44.96600000 51.83100000\nC 52.19700000 44.21800000 52.65800000\nC 52.84800000 42.99200000 52.42500000\nO 52.82600000 42.29100000 51.40400000\nN 53.58800000 42.58800000 53.53400000\nC 53.68500000 43.28200000 54.71600000\nN 54.45200000 42.73300000 55.67100000\nN 53.07700000 44.42900000 54.94600000\nC 52.35600000 44.83600000 53.87900000\nP 54.63500000 50.42000000 53.74100000\nO 55.14500000 51.72600000 54.23800000\nO 54.46500000 50.20400000 52.26900000\nO 55.56300000 49.26100000 54.34200000\nC 55.92500000 49.24600000 55.74200000\nC 56.83600000 48.07500000 56.04900000\nO 56.12200000 46.82800000 55.83000000\nC 58.09000000 47.94700000 55.19700000\nO 59.17400000 48.75300000 55.65100000\nC 58.41600000 46.46300000 55.29800000\nO 59.14000000 46.13600000 56.46600000\nC 57.02200000 45.83600000 55.35600000\nN 56.57000000 45.36400000 54.02900000\nC 57.09400000 44.15700000 53.52000000\nO 57.92100000 43.51600000 54.19800000\nN 56.68600000 43.72100000 52.30100000\nC 55.80200000 44.43700000 51.59700000\nN 55.43000000 43.97200000 50.39700000\nC 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33.71500000 34.70100000 59.52200000\nC 33.44000000 35.35200000 60.71900000\nC 32.73900000 34.94800000 61.88100000\nN 32.16100000 33.74700000 62.02400000\nN 32.65200000 35.83500000 62.90200000\nC 33.23000000 37.04200000 62.75800000\nN 33.91100000 37.53800000 61.72000000\nC 33.98200000 36.63700000 60.71900000\n" } ], "options": [ { "label": "A", "value": "0.449", "unit": "" }, { "label": "B", "value": "0.766", "unit": "" }, { "label": "C", "value": "0.847", "unit": "" }, { "label": "D", "value": "0.875", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-GUIN-1BNA", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists every non-hydrogen atom of the B-DNA dodecamer duplex (PDB 1BNA, chains AB). Treat each supplied atom as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.70 nm⁻¹?", "scope": "等权点散射体（两条链）；非实测 SAXS。", "inputs": [ { "name": "1BNA-heavy-atoms.xyz", "format": "xyz", "unit": "angstrom", "text": "486\n1BNA chains AB, non-hydrogen ATOM records (main alternate location), angstrom\nO 18.93500000 34.19500000 25.61700000\nC 19.13000000 33.92100000 24.21900000\nC 19.96100000 32.66800000 24.10000000\nO 19.36000000 31.58300000 24.85200000\nC 20.17200000 32.12200000 22.69400000\nO 21.35000000 31.32500000 22.68100000\nC 18.94800000 31.22300000 22.64700000\nC 19.23100000 30.48200000 23.94400000\nN 18.07000000 29.66100000 24.38000000\nC 18.22400000 28.45400000 25.01500000\nO 19.36000000 28.01400000 25.21400000\nN 17.14300000 27.76100000 25.37700000\nC 15.91700000 28.22600000 25.12000000\nN 14.82800000 27.47700000 25.44400000\nC 15.71900000 29.44200000 24.47100000\nC 16.84300000 30.17100000 24.10100000\nP 22.40900000 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19.50800000 25.56800000\nN 14.14400000 20.93200000 25.17000000\nC 15.19900000 21.59500000 24.63000000\nO 16.25700000 20.98400000 24.50400000\nN 15.06700000 22.87700000 24.25700000\nC 13.89800000 23.51000000 24.40400000\nN 13.77100000 24.81300000 24.01800000\nC 12.79500000 22.86600000 24.96700000\nC 12.93500000 21.54000000 25.35900000\nP 14.65800000 17.06400000 29.24700000\nO 14.86300000 15.71700000 29.82500000\nO 13.63300000 17.91200000 29.92000000\nO 16.03300000 17.88000000 29.28400000\nC 17.24300000 17.32000000 28.74200000\nC 18.20800000 18.46400000 28.75800000\nO 17.71600000 19.42800000 27.82900000\nC 18.23000000 19.23600000 30.05800000\nO 18.97800000 18.58300000 31.08400000\nC 18.88500000 20.51900000 29.57800000\nC 18.27600000 20.69300000 28.18800000\nN 17.16400000 21.65900000 28.13900000\nC 15.87400000 21.53600000 28.58000000\nN 15.12900000 22.61400000 28.30800000\nC 15.99000000 23.43600000 27.67300000\nC 15.76500000 24.72900000 27.11700000\nO 14.71900000 25.37300000 27.06700000\nN 16.92600000 25.25700000 26.60400000\nC 18.15700000 24.66600000 26.57900000\nN 19.20800000 25.38600000 26.09600000\nN 18.35000000 23.43800000 27.05300000\nC 17.23100000 22.89300000 27.57000000\n" } ], "options": [ { "label": "A", "value": "0.429", "unit": "" }, { "label": "B", "value": "0.718", "unit": "" }, { "label": "C", "value": "0.754", "unit": "" }, { "label": "D", "value": "0.810", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-1AON", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the GroEL–GroES–(ADP)7 chaperonin complex, all 21 chains of PDB 1AON (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 3.0 Å；不代表溶液中的构象柔性。", "inputs": [ { "name": "1AON-residue-points.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1AON-residue-points.xyz", "sha256": "d3587366c916dbd2e00b65dd08078d3c6fff2b4a27f88566b2a14d5961086d70", "chars": 197978 } ], "options": [ { "label": "A", "value": "7.86", "unit": "nm" }, { "label": "B", "value": "11.21", "unit": "nm" }, { "label": "C", "value": "20.30", "unit": "nm" }, { "label": "D", "value": "27.44", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-1AON", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the GroEL–GroES–(ADP)7 chaperonin complex, all 21 chains of PDB 1AON (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 3.0 Å；不代表溶液中的构象柔性。", "inputs": [ { "name": "1AON-residue-points.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1AON-residue-points.xyz", "sha256": "d3587366c916dbd2e00b65dd08078d3c6fff2b4a27f88566b2a14d5961086d70", "chars": 197978 } ], "options": [ { "label": "A", "value": "4.88", "unit": "nm" }, { "label": "B", "value": "6.84", "unit": "nm" }, { "label": "C", "value": "8.83", "unit": "nm" }, { "label": "D", "value": "27.44", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-GUIN-1AON", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists one point per residue of the GroEL–GroES chaperonin complex (PDB 1AON). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.15 nm⁻¹?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 3.0 Å；不代表溶液中的构象柔性。", "inputs": [ { "name": "1AON-residue-points.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1AON-residue-points.xyz", "sha256": "d3587366c916dbd2e00b65dd08078d3c6fff2b4a27f88566b2a14d5961086d70", "chars": 197978 } ], "options": [ { "label": "A", "value": "0.349", "unit": "" }, { "label": "B", "value": "0.462", "unit": "" }, { "label": "C", "value": "0.649", "unit": "" }, { "label": "D", "value": "0.704", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-1KX5", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα as C, DNA phosphorus as P) of the nucleosome core particle NCP147, PDB 1KX5 (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每残基一个点（蛋白 Cα、DNA P）；晶体结构 1.94 Å；组蛋白尾部位置取沉积模型。", "inputs": [ { "name": "1KX5-residue-points.xyz", "format": "xyz", "unit": "angstrom", "text": "1266\n1KX5 nucleosome core particle NCP147: one point per residue (protein CA as C, nucleic-acid P as P), deposited model, angstrom\nP 17.935 138.346 27.497\nP 12.194 138.674 23.960\nP 9.330 136.107 18.600\nP 9.076 132.205 13.158\nP 11.200 126.881 9.610\nP 13.677 120.623 11.069\nP 18.209 117.049 14.993\nP 17.951 113.954 20.920\nP 15.753 112.014 26.487\nP 10.559 109.373 29.505\nP 4.210 108.368 31.043\nP -0.372 105.022 27.943\nP -3.192 101.954 23.260\nP -3.527 97.844 17.906\nP -0.724 94.668 12.685\nP 3.843 90.660 11.284\nP 10.307 88.952 10.935\nP 13.793 86.969 16.563\nP 13.246 84.984 23.007\nP 10.039 80.600 26.758\nP 5.881 76.416 28.940\nP 3.810 69.356 27.548\nP 2.284 64.471 23.186\nP 5.545 60.444 19.592\nP 10.108 58.020 15.543\nP 15.564 57.619 12.510\nP 22.165 58.948 11.216\nP 26.763 63.131 14.504\nP 28.251 65.213 20.755\nP 30.327 62.765 26.471\nP 30.936 57.776 30.916\nP 32.329 51.887 33.053\nP 33.861 45.651 31.658\nP 39.546 42.861 28.655\nP 43.447 42.160 23.258\nP 48.132 44.862 19.258\nP 50.947 50.291 16.429\nP 53.192 56.302 16.900\nP 53.235 62.765 19.536\nP 56.548 64.975 24.811\nP 58.795 64.234 31.228\nP 63.954 61.488 34.367\nP 70.452 59.670 33.687\nP 75.855 59.208 29.902\nP 79.245 60.789 24.818\nP 80.342 62.623 18.390\nP 79.484 67.978 14.621\nP 75.640 73.682 13.426\nP 74.055 79.121 16.577\nP 74.191 83.259 21.870\nP 77.476 85.981 27.067\nP 83.139 88.371 28.911\nP 89.827 88.849 28.114\nP 94.583 90.589 23.712\nP 96.920 94.881 21.271\nP 96.756 96.475 14.286\nP 93.842 100.404 9.983\nP 88.424 102.415 7.040\nP 81.450 102.119 7.509\nP 77.085 105.172 11.513\nP 75.201 108.405 17.429\nP 76.357 114.010 20.618\nP 78.656 120.439 20.712\nP 80.189 125.771 17.282\nP 79.968 129.831 12.048\nP 76.796 131.709 6.735\nP 72.567 130.841 1.860\nP 68.935 126.404 -1.958\nP 63.227 123.325 -0.790\nP 58.581 121.112 3.466\nP 54.734 122.415 9.007\nP 50.881 127.528 10.949\nP 49.306 134.005 11.761\nP 46.776 138.935 8.220\nP 43.498 140.834 2.779\nP 40.540 140.162 -3.320\nP 37.044 136.824 -7.601\nP 35.805 131.129 -11.469\nP 33.170 125.398 -9.787\nP 33.743 120.311 -4.952\nP 28.994 118.938 -0.186\nP 24.643 120.987 4.826\nP 18.547 123.802 5.522\nP 12.713 125.087 2.515\nP 8.537 124.069 -2.259\nP 5.823 121.992 -8.051\nP 5.657 116.671 -11.802\nP 7.193 110.580 -13.184\nP 11.954 105.883 -12.556\nP 14.662 101.259 -8.624\nP 14.742 99.337 -1.972\nP 10.369 97.565 2.845\nP 4.681 94.855 4.393\nP 0.149 90.416 3.178\nP -1.553 85.219 -0.520\nP -1.788 81.453 -5.672\nP 1.147 77.199 -9.892\nP 5.764 75.656 -14.808\nP 12.052 74.040 -14.554\nP 18.493 76.064 -12.857\nP 21.730 74.203 -7.453\nP 21.821 72.729 -0.663\nP 20.465 67.009 2.725\nP 17.087 61.211 4.367\nP 17.911 54.809 2.579\nP 20.231 49.755 -1.349\nP 23.118 47.720 -7.011\nP 28.967 47.538 -9.683\nP 34.718 49.987 -12.343\nP 39.133 55.477 -11.797\nP 42.909 57.267 -6.379\nP 44.460 57.292 0.065\nP 44.643 53.275 5.833\nP 47.440 48.011 8.078\nP 52.589 43.965 6.890\nP 57.107 40.040 3.769\nP 61.688 40.786 -0.992\nP 65.447 43.810 -5.698\nP 66.611 49.335 -8.938\nP 66.729 56.060 -9.031\nP 67.122 61.788 -6.244\nP 67.216 66.162 -0.847\nP 70.970 66.784 4.818\nP 76.388 65.035 8.419\nP 82.500 64.542 8.158\nP 88.511 63.884 5.300\nP 92.098 65.513 -0.178\nP 93.123 68.992 -5.444\nP 91.307 72.323 -11.213\nP 86.548 76.222 -13.912\nP 82.748 81.387 -13.970\nP 78.709 86.450 -11.327\nP 79.759 91.216 -7.072\nP 82.788 93.799 -1.560\nP 88.449 97.586 -1.610\nP 93.318 100.860 -4.636\nP 96.915 103.472 -9.241\nP 96.664 106.634 -15.054\nP 92.426 109.787 -19.244\nP 86.258 109.894 -22.564\nP 80.264 112.279 -21.017\nP 75.173 113.389 -16.960\nP 73.159 116.302 -11.420\nP 74.015 121.040 -6.913\nP 76.052 127.427 -6.192\nP 80.445 132.642 -6.101\nP 81.440 128.440 -23.556\nP 86.794 128.127 -20.487\nP 89.110 124.979 -15.065\nP 89.296 123.670 -8.209\nP 86.311 119.601 -3.877\nP 82.653 113.729 -3.989\nP 77.772 110.009 -7.046\nP 77.124 105.656 -11.821\nP 79.002 102.047 -16.842\nP 83.459 99.033 -20.898\nP 88.961 95.575 -21.580\nP 93.830 92.970 -17.879\nP 96.393 89.955 -12.737\nP 96.121 86.642 -7.064\nP 93.517 85.541 -0.729\nP 88.113 83.468 1.987\nP 80.986 83.498 1.851\nP 77.456 79.891 -2.604\nP 77.347 75.823 -8.305\nP 79.899 70.978 -11.464\nP 82.745 65.046 -12.385\nP 83.963 59.375 -9.614\nP 84.531 55.180 -4.391\nP 81.823 52.679 0.934\nP 77.004 52.043 5.223\nP 71.013 52.391 7.686\nP 65.181 55.985 8.972\nP 61.406 59.416 4.584\nP 59.607 60.402 -1.690\nP 57.412 57.055 -6.733\nP 56.185 51.495 -10.328\nP 54.287 45.078 -10.744\nP 50.550 40.106 -7.939\nP 45.810 38.195 -3.862\nP 41.030 39.816 0.063\nP 37.311 44.136 3.800\nP 35.700 50.498 5.301\nP 34.258 56.377 3.338\nP 34.915 61.924 -0.775\nP 31.589 63.249 -6.360\nP 29.076 61.318 -12.598\nP 23.494 58.097 -14.815\nP 17.114 57.274 -13.359\nP 11.757 58.781 -9.607\nP 8.893 62.168 -4.865\nP 9.018 65.415 1.318\nP 9.973 71.978 2.309\nP 14.594 77.076 2.486\nP 16.751 81.426 -1.836\nP 17.204 84.153 -7.888\nP 14.015 85.921 -13.723\nP 8.365 88.767 -15.030\nP 2.225 90.974 -14.689\nP -1.928 94.445 -12.272\nP -3.486 99.349 -8.358\nP -2.890 103.255 -3.272\nP 0.758 106.690 0.766\nP 6.590 108.002 3.668\nP 13.461 106.527 3.087\nP 17.668 107.965 -1.948\nP 19.383 109.474 -8.374\nP 18.318 113.821 -13.129\nP 18.587 120.572 -14.119\nP 18.102 126.787 -12.179\nP 17.921 131.948 -7.951\nP 21.450 134.574 -3.039\nP 25.771 134.218 1.979\nP 29.192 130.331 6.598\nP 34.396 126.421 6.115\nP 38.511 122.557 2.550\nP 42.132 122.127 -3.401\nP 45.955 125.795 -7.296\nP 49.733 131.221 -8.143\nP 53.006 136.290 -5.798\nP 56.259 139.424 -1.039\nP 59.209 139.550 4.825\nP 62.078 137.013 9.955\nP 62.091 132.184 15.023\nP 63.843 125.864 14.990\nP 62.873 119.915 11.433\nP 67.398 116.865 7.003\nP 72.115 117.058 1.968\nP 78.482 118.805 0.865\nP 84.415 119.965 3.546\nP 88.299 119.613 9.057\nP 90.775 118.158 14.826\nP 89.370 114.444 20.318\nP 87.226 108.849 22.836\nP 81.249 105.033 23.234\nP 79.362 99.406 20.164\nP 78.744 96.593 13.773\nP 82.705 92.829 9.830\nP 88.059 89.051 9.236\nP 91.813 84.740 11.155\nP 93.441 80.651 15.436\nP 91.750 76.964 20.547\nP 89.961 75.479 26.964\nP 83.981 74.699 31.079\nP 77.516 74.424 30.683\nP 71.432 76.475 28.274\nP 67.982 73.961 23.446\nP 67.933 71.497 16.860\nP 69.162 65.163 14.886\nP 70.437 58.372 15.448\nP 69.272 53.106 19.031\nP 67.527 49.435 24.426\nP 63.137 49.294 29.571\nP 57.485 50.853 32.240\nP 51.862 54.393 33.555\nP 48.067 59.793 31.628\nP 44.766 60.672 25.656\nP 43.295 59.424 19.431\nP 41.796 54.668 14.938\nP 38.284 49.105 14.200\nP 33.365 45.581 16.132\nP 27.998 43.956 19.495\nP 23.307 46.250 23.849\nP 20.263 50.741 27.568\nP 19.737 57.356 29.920\nP 21.031 63.646 28.606\nP 21.462 68.553 24.595\nP 21.875 71.805 18.463\nP 18.364 71.482 12.639\nP 12.693 70.125 9.480\nP 6.214 70.247 9.752\nP 0.187 70.697 12.350\nP -3.069 74.578 16.557\nP -3.621 79.585 20.898\nP -1.353 83.621 25.802\nP 4.426 87.096 28.629\nP 9.123 91.511 27.521\nP 13.789 95.307 24.021\nP 13.504 99.112 18.720\nP 10.897 100.679 12.409\nP 5.998 105.188 11.095\nP 2.179 109.996 13.143\nP -1.582 113.567 17.008\nP -0.720 118.379 21.310\nP 3.011 121.415 26.361\nP 9.017 122.013 29.513\nP 15.760 122.112 28.225\nP 21.007 121.663 23.983\nP 23.682 123.030 18.115\nP 23.654 126.912 12.659\nP 22.367 133.131 10.351\nP 19.312 139.004 9.454\nC 106.912 133.801 -29.864\nC 109.230 133.643 -26.850\nC 109.524 131.074 -24.045\nC 108.946 133.453 -21.150\nC 105.457 134.098 -19.767\nC 105.430 130.611 -18.300\nC 109.020 129.421 -17.896\nC 106.945 127.390 -15.475\nC 109.583 124.661 -15.235\nC 108.552 121.287 -16.660\nC 106.963 119.496 -13.711\nC 106.647 119.961 -9.956\nC 103.588 120.999 -8.000\nC 105.766 122.349 -5.205\nC 104.923 125.951 -4.308\nC 108.041 126.995 -2.317\nC 109.881 126.619 -5.630\nC 113.558 126.590 -6.606\nC 114.986 128.245 -3.470\nC 114.696 127.139 0.165\nC 111.398 126.515 1.961\nC 109.456 123.278 1.472\nC 105.917 123.600 2.831\nC 102.787 121.646 1.905\nC 101.474 124.514 -0.221\nC 99.897 123.909 -3.628\nC 96.864 126.039 -4.507\nC 94.641 126.499 -1.457\nC 95.496 128.135 1.866\nC 99.091 127.670 3.103\nC 98.128 130.109 5.856\nC 95.572 129.565 8.626\nC 92.130 131.131 8.350\nC 89.923 131.293 5.264\nC 89.501 129.497 1.943\nC 87.644 131.466 -0.802\nC 84.260 129.756 -1.223\nC 84.907 126.021 -0.687\nC 82.715 123.557 -2.555\nC 79.203 122.811 -1.289\nC 76.405 120.741 -2.797\nC 72.951 122.276 -2.331\nC 70.605 120.956 0.405\nC 68.865 117.965 -1.147\nC 71.537 117.043 -3.674\nC 73.315 114.672 -1.311\nC 70.038 113.349 0.138\nC 69.068 112.375 -3.448\nC 72.482 110.780 -3.992\nC 71.957 108.686 -0.815\nC 68.469 107.582 -1.874\nC 69.969 106.328 -5.157\nC 72.892 104.630 -3.384\nC 70.712 102.796 -0.867\nC 67.972 101.805 -3.286\nC 70.611 100.112 -5.376\nC 72.122 98.053 -2.545\nC 70.691 95.364 -0.273\nC 73.010 95.448 2.744\nC 71.458 95.785 6.186\nC 71.488 99.422 7.325\nC 71.341 99.164 11.123\nC 74.610 98.104 12.851\nC 74.708 94.423 13.794\nC 75.824 94.565 17.440\nC 73.522 97.376 18.535\nC 70.644 95.486 16.893\nC 71.574 92.208 18.520\nC 71.601 93.958 21.905\nC 68.147 95.403 21.374\nC 66.746 92.001 20.408\nC 68.244 90.233 23.454\nC 66.960 92.966 25.756\nC 63.415 92.732 24.395\nC 63.413 88.917 24.570\nC 64.678 88.950 28.194\nC 61.334 90.592 29.065\nC 59.464 87.484 27.913\nC 61.866 84.737 28.987\nC 65.187 85.085 30.796\nC 68.400 83.300 29.918\nC 67.638 82.723 26.270\nC 70.239 82.058 23.632\nC 69.730 82.950 19.937\nC 70.883 81.181 16.814\nC 72.869 83.753 14.791\nC 70.390 83.341 11.900\nC 67.466 84.097 14.298\nC 68.916 87.505 14.950\nC 69.630 88.012 11.244\nC 66.059 86.980 10.332\nC 64.745 89.553 12.810\nC 67.001 92.244 11.363\nC 66.059 91.452 7.746\nC 62.360 91.566 8.728\nC 62.704 94.730 10.842\nC 64.578 96.647 8.186\nC 62.191 95.596 5.410\nC 59.303 96.685 7.648\nC 60.838 100.086 8.375\nC 61.838 100.791 4.810\nC 58.305 99.989 3.540\nC 56.846 102.124 6.346\nC 59.077 105.037 5.291\nC 57.784 104.691 1.725\nC 54.187 105.041 3.061\nC 55.200 107.839 5.458\nC 56.748 109.652 2.444\nC 53.496 109.377 0.474\nC 51.686 110.922 3.496\nC 54.140 113.863 3.646\nC 53.779 114.507 -0.061\nC 50.000 114.255 0.297\nC 50.230 117.204 2.683\nC 52.355 119.116 0.140\nC 55.547 118.610 2.145\nC 58.826 116.905 1.292\nC 59.826 116.476 4.925\nC 58.502 113.431 6.763\nC 57.112 114.073 10.218\nC 55.808 111.897 13.089\nC 52.215 112.641 12.030\nC 53.038 111.040 8.658\nC 54.307 107.864 10.302\nC 51.218 107.898 12.556\nC 48.809 108.339 9.668\nC 50.433 105.502 7.728\nC 50.297 103.136 10.703\nC 46.669 104.022 11.442\nC 45.598 103.317 7.841\nC 47.603 100.101 7.797\nC 45.667 98.972 10.855\nC 48.759 98.930 13.060\nC 47.546 101.783 15.260\nC 43.926 101.353 14.287\nC 90.043 119.832 32.931\nC 86.851 121.146 31.364\nC 88.330 122.502 28.142\nC 86.633 123.237 24.839\nC 82.956 123.245 23.950\nC 83.267 121.259 20.748\nC 86.443 121.052 18.696\nC 90.019 119.790 18.931\nC 91.584 119.459 22.378\nC 90.646 116.589 24.676\nC 87.762 115.831 27.017\nC 85.588 118.213 25.010\nC 82.034 117.292 24.012\nC 81.560 113.790 22.662\nC 83.770 111.754 24.977\nC 81.984 108.753 26.501\nC 83.649 105.417 27.229\nC 81.614 102.328 28.092\nC 79.717 99.750 26.098\nC 76.202 98.936 27.212\nC 75.398 96.706 30.149\nC 72.391 99.027 30.493\nC 72.716 102.147 28.312\nC 71.733 102.980 24.716\nC 70.228 99.779 23.310\nC 67.077 101.159 21.649\nC 69.084 104.371 21.685\nC 71.715 102.344 19.909\nC 69.632 102.384 16.724\nC 71.274 105.586 15.579\nC 69.997 108.654 13.805\nC 72.315 107.749 10.891\nC 70.984 104.202 10.571\nC 67.389 105.539 10.605\nC 68.294 108.119 7.963\nC 69.741 105.318 5.825\nC 66.564 103.243 6.209\nC 64.540 106.302 5.203\nC 66.762 106.862 2.133\nC 66.198 103.313 0.965\nC 62.506 104.147 1.525\nC 62.869 107.144 -0.854\nC 62.771 109.878 1.790\nC 64.606 113.155 0.982\nC 64.047 115.287 4.086\nC 63.544 114.240 7.687\nC 62.045 115.990 10.709\nC 64.152 116.017 13.852\nC 61.384 114.205 15.703\nC 61.350 111.229 13.304\nC 64.209 109.465 15.037\nC 62.519 108.932 18.366\nC 59.287 108.116 16.611\nC 61.044 105.440 14.561\nC 62.650 103.891 17.641\nC 59.228 103.610 19.259\nC 57.769 101.929 16.197\nC 60.723 99.590 15.830\nC 60.485 98.577 19.484\nC 56.767 97.705 19.054\nC 57.514 95.660 15.944\nC 60.248 93.671 17.717\nC 58.219 93.208 20.886\nC 55.439 91.727 18.749\nC 57.575 89.437 16.683\nC 59.878 88.376 19.545\nC 56.954 87.679 21.865\nC 55.597 85.095 19.413\nC 58.999 83.646 18.572\nC 59.705 83.102 22.273\nC 56.249 81.495 22.612\nC 57.302 78.967 19.978\nC 60.691 78.522 21.731\nC 59.046 77.735 25.061\nC 56.477 75.416 23.525\nC 59.378 73.434 22.098\nC 60.933 73.299 25.553\nC 64.034 75.017 24.109\nC 66.298 77.630 25.628\nC 67.522 78.825 22.229\nC 65.457 81.046 19.867\nC 65.846 79.574 16.393\nC 65.526 81.164 12.985\nC 62.427 78.960 12.456\nC 60.820 80.353 15.647\nC 61.312 83.799 14.092\nC 60.089 82.667 10.633\nC 56.914 81.187 12.165\nC 56.320 84.274 14.298\nC 56.740 86.530 11.242\nC 54.394 84.426 9.141\nC 51.547 84.507 11.660\nC 51.956 88.312 11.906\nC 51.456 88.525 8.119\nC 55.121 89.228 7.404\nC 56.332 86.013 5.728\nC 60.103 86.098 5.327\nC 61.946 83.978 2.750\nC 65.562 82.932 3.119\nC 65.723 81.448 6.592\nC 64.050 78.040 6.436\nC 67.153 75.878 6.261\nC 40.565 42.872 34.404\nC 39.740 40.282 31.762\nC 36.505 41.143 29.965\nC 34.098 38.821 31.764\nC 31.308 41.004 33.132\nC 30.887 44.254 35.064\nC 28.289 45.866 37.308\nC 27.490 49.196 38.916\nC 27.789 52.779 37.707\nC 29.711 55.415 39.632\nC 32.011 56.844 36.981\nC 29.074 58.499 35.247\nC 26.946 56.939 32.496\nC 24.884 60.101 32.775\nC 27.899 62.330 33.386\nC 29.043 64.360 30.397\nC 32.666 65.348 29.980\nC 31.335 68.908 30.166\nC 29.902 68.330 33.676\nC 33.113 66.533 34.556\nC 35.162 69.589 33.484\nC 32.727 72.058 35.107\nC 31.698 73.512 31.752\nC 28.593 74.723 29.962\nC 30.063 74.374 26.449\nC 30.053 70.811 24.975\nC 33.309 68.920 25.394\nC 32.060 65.987 23.342\nC 31.147 68.184 20.360\nC 34.385 70.139 20.514\nC 36.315 66.813 20.536\nC 34.412 65.602 17.473\nC 34.871 68.867 15.592\nC 38.640 68.808 16.345\nC 38.800 65.290 14.885\nC 36.610 66.164 11.881\nC 38.724 69.183 10.913\nC 41.987 67.406 10.115\nC 44.106 69.389 12.497\nC 46.302 66.447 13.569\nC 46.329 62.677 13.409\nC 45.493 62.526 17.123\nC 43.597 64.702 19.628\nC 44.290 64.204 23.316\nC 41.434 64.020 25.841\nC 42.348 67.329 27.454\nC 42.427 69.360 24.229\nC 38.655 69.631 23.718\nC 38.211 70.369 27.411\nC 40.675 73.235 27.316\nC 39.262 74.528 24.035\nC 35.610 74.357 25.208\nC 36.581 76.240 28.421\nC 38.264 78.988 26.324\nC 35.294 79.335 23.941\nC 32.943 79.474 26.906\nC 35.094 82.120 28.558\nC 35.210 84.355 25.453\nC 31.480 83.932 24.967\nC 30.886 85.065 28.565\nC 33.109 88.123 28.048\nC 31.354 89.314 24.915\nC 27.904 88.637 26.349\nC 28.740 90.468 29.581\nC 29.797 93.608 27.681\nC 26.974 93.258 25.106\nC 24.276 92.951 27.763\nC 25.780 96.096 29.286\nC 25.441 97.899 25.918\nC 21.802 96.751 25.627\nC 21.113 98.023 29.178\nC 22.865 101.349 28.391\nC 20.498 101.710 25.397\nC 17.492 100.775 27.564\nC 16.942 97.436 25.836\nC 16.564 93.978 27.306\nC 17.296 92.034 24.154\nC 20.824 91.904 22.733\nC 20.901 92.688 18.997\nC 23.925 92.912 16.590\nC 24.367 96.568 17.385\nC 25.065 95.762 21.069\nC 27.619 93.113 20.127\nC 29.389 95.660 17.879\nC 29.319 98.341 20.589\nC 30.709 95.750 23.084\nC 33.501 94.716 20.783\nC 34.597 98.047 19.427\nC 34.593 99.787 22.801\nC 36.771 97.012 24.288\nC 40.457 97.223 23.401\nC 41.169 93.499 23.485\nC 38.001 92.193 21.782\nC 38.440 94.913 19.101\nC 41.912 93.561 18.373\nC 40.784 89.913 18.408\nC 38.023 90.868 15.955\nC 40.028 93.478 14.030\nC 39.318 91.972 10.617\nC 35.792 90.841 11.326\nC 32.572 92.570 10.319\nC 29.522 92.128 12.533\nC 26.504 92.418 10.240\nC 23.992 95.135 11.229\nC 26.486 96.392 13.741\nC 26.979 99.917 12.443\nC 29.980 101.872 13.756\nC 30.897 103.719 16.963\nC 29.778 107.398 17.089\nC 32.933 109.339 16.332\nC 33.372 112.739 14.725\nC 36.893 114.078 14.180\nC 37.487 117.210 16.311\nC 38.436 119.500 13.477\nC 35.027 118.986 11.890\nC 33.022 120.487 14.766\nC 31.950 124.103 14.453\nC 33.281 126.979 16.588\nC 34.996 130.347 16.996\nC 31.307 131.239 16.870\nC 32.157 131.068 13.169\nC 32.495 134.789 12.488\nC 35.784 135.584 10.728\nC 38.201 137.771 12.701\nC 37.201 141.241 11.511\nC 33.456 140.571 11.446\nC 32.898 138.857 8.093\nC 32.947 135.356 6.589\nC 12.119 46.937 21.698\nC 14.616 47.078 18.833\nC 15.702 49.753 16.355\nC 18.851 48.591 14.558\nC 20.195 47.392 12.235\nC 19.094 48.857 8.896\nC 17.631 50.149 6.641\nC 15.661 53.350 7.289\nC 18.740 55.255 8.528\nC 17.667 58.648 7.254\nC 13.944 57.945 7.082\nC 10.914 60.245 7.057\nC 8.588 60.859 4.118\nC 8.637 58.044 1.571\nC 6.066 58.636 -1.175\nC 3.168 59.156 1.242\nC 1.634 56.598 3.632\nC 0.923 58.487 6.859\nC -1.069 57.579 9.973\nC -1.651 60.741 12.007\nC 0.087 64.102 12.441\nC 1.651 65.669 9.352\nC 5.383 66.127 9.920\nC 9.056 65.393 9.220\nC 9.442 65.928 5.459\nC 12.242 63.538 4.456\nC 14.497 64.362 7.397\nC 16.597 67.495 7.003\nC 20.262 66.882 7.771\nC 20.895 68.466 11.156\nC 22.689 71.803 11.269\nC 24.265 72.096 14.698\nC 25.074 75.380 16.452\nC 26.370 76.732 19.725\nC 23.118 78.567 20.371\nC 21.886 76.565 23.388\nC 25.273 76.955 25.059\nC 25.577 80.627 24.197\nC 22.081 80.987 25.708\nC 23.154 79.145 28.895\nC 26.095 81.487 29.355\nC 24.021 84.575 28.653\nC 21.642 83.615 31.509\nC 24.606 83.241 33.871\nC 25.874 86.685 33.176\nC 22.676 88.611 32.460\nC 19.738 86.601 33.876\nC 17.008 88.885 32.526\nC 18.556 89.702 29.153\nC 17.528 88.014 25.953\nC 19.245 87.853 22.530\nC 17.762 88.193 19.020\nC 18.251 85.435 16.459\nC 20.506 87.723 14.358\nC 22.709 88.407 17.393\nC 22.693 84.677 18.093\nC 23.831 84.053 14.469\nC 26.667 86.544 15.121\nC 27.615 84.634 18.353\nC 27.600 81.322 16.493\nC 29.998 82.772 13.866\nC 32.205 84.138 16.638\nC 32.492 80.804 18.417\nC 33.148 78.928 15.152\nC 35.735 81.524 14.020\nC 37.705 81.378 17.300\nC 37.453 77.582 17.343\nC 38.967 77.472 13.824\nC 41.648 80.066 14.632\nC 42.784 78.307 17.799\nC 42.612 74.826 16.222\nC 44.533 75.995 13.136\nC 47.248 77.584 15.283\nC 47.434 74.363 17.408\nC 47.665 72.264 14.214\nC 50.611 74.366 12.939\nC 52.257 74.208 16.355\nC 52.010 70.410 16.392\nC 53.393 70.125 12.831\nC 56.237 72.569 13.515\nC 57.243 70.298 16.390\nC 56.720 67.072 14.471\nC 53.984 65.909 16.843\nC 50.921 64.078 15.625\nC 48.821 64.816 18.705\nC 47.133 68.082 19.604\nC 47.047 68.167 23.390\nC 45.791 70.800 25.795\nC 49.347 72.077 25.690\nC 49.078 72.976 21.970\nC 45.682 74.556 22.673\nC 47.210 76.617 25.484\nC 50.081 77.875 23.356\nC 47.708 78.592 20.415\nC 45.611 80.631 22.874\nC 48.646 82.646 23.973\nC 49.571 83.314 20.345\nC 46.063 84.253 19.270\nC 44.548 86.206 22.138\nC 45.521 89.663 23.271\nC 46.980 90.157 26.759\nC 44.326 89.961 29.465\nC 42.030 87.782 27.413\nC 44.717 85.167 26.880\nC 45.539 85.308 30.601\nC 41.988 84.635 31.746\nC 41.404 82.114 28.918\nC 44.540 80.133 29.914\nC 43.381 80.166 33.575\nC 39.891 78.838 32.701\nC 41.296 76.244 30.290\nC 43.802 74.990 32.861\nC 41.225 74.918 35.607\nC 38.897 72.908 33.402\nC 41.503 70.291 32.434\nC 42.661 69.904 36.025\nC 39.021 69.355 37.150\nC 38.307 66.989 34.294\nC 41.322 64.850 35.202\nC 40.436 64.919 38.916\nC 37.435 62.703 38.242\nC 37.187 58.886 38.127\nC 21.763 182.961 27.355\nC 19.422 185.326 25.504\nC 17.498 186.310 28.646\nC 14.159 185.758 26.897\nC 11.954 182.646 26.915\nC 11.870 179.747 24.451\nC 13.185 176.539 26.059\nC 14.858 175.616 22.766\nC 18.589 175.312 23.511\nC 20.097 171.982 24.574\nC 17.532 169.336 25.607\nC 17.364 167.479 22.302\nC 17.059 170.888 20.683\nC 20.276 172.589 19.538\nC 21.269 169.935 17.013\nC 21.301 166.131 16.874\nC 23.046 163.613 19.127\nC 19.916 161.572 19.831\nC 17.682 159.619 17.413\nC 19.773 156.466 17.802\nC 20.020 152.765 16.996\nC 19.530 150.561 13.960\nC 16.463 151.126 11.784\nC 15.141 147.759 10.587\nC 15.588 143.971 10.525\nC 13.316 142.563 13.236\nC 10.662 140.311 11.708\nC 10.363 142.036 8.335\nC 9.323 145.687 8.598\nC 9.867 146.307 4.852\nC 11.325 149.815 4.990\nC 14.730 148.450 4.115\nC 17.424 147.508 6.595\nC 17.980 143.770 6.885\nC 17.232 141.763 3.725\nC 14.696 138.898 3.966\nC 14.147 135.907 6.291\nC 13.555 132.225 5.242\nC 15.342 129.923 7.748\nC 18.587 128.196 6.718\nC 21.031 126.113 8.732\nC 24.626 127.010 7.936\nC 26.717 124.880 5.522\nC 28.023 121.986 7.570\nC 25.384 122.008 10.296\nC 23.104 119.494 8.564\nC 26.106 117.446 7.403\nC 27.126 117.091 11.092\nC 23.534 116.249 11.964\nC 23.600 113.457 9.333\nC 26.942 112.049 10.650\nC 25.366 111.748 14.119\nC 22.248 110.213 12.696\nC 23.963 107.599 10.586\nC 26.599 106.700 13.154\nC 23.807 105.868 15.613\nC 21.950 103.604 13.203\nC 22.793 100.325 11.509\nC 20.446 100.056 8.542\nC 21.979 99.507 5.102\nC 22.464 102.782 3.228\nC 22.408 101.677 -0.410\nC 18.931 100.847 -1.795\nC 18.369 97.076 -1.918\nC 17.100 96.390 -5.423\nC 19.640 98.680 -7.150\nC 22.438 96.903 -5.209\nC 20.983 93.544 -6.172\nC 21.084 94.421 -9.897\nC 24.714 95.505 -9.646\nC 25.570 92.170 -8.002\nC 23.684 90.259 -10.682\nC 25.286 92.274 -13.501\nC 28.805 91.727 -12.229\nC 28.243 88.052 -11.516\nC 26.658 87.579 -14.906\nC 29.792 88.927 -16.532\nC 31.784 86.210 -14.747\nC 29.353 83.330 -15.311\nC 25.994 83.246 -17.072\nC 22.893 81.540 -15.671\nC 23.572 82.065 -11.953\nC 20.874 82.282 -9.313\nC 21.451 83.833 -5.828\nC 20.201 82.900 -2.407\nC 18.710 86.167 -1.111\nC 20.965 85.981 2.002\nC 24.011 85.775 -0.429\nC 23.054 89.164 -1.769\nC 22.452 90.591 1.728\nC 25.887 89.211 2.795\nC 27.538 90.988 -0.137\nC 25.691 94.205 0.702\nC 26.610 94.070 4.416\nC 30.274 93.451 3.523\nC 30.315 96.092 0.796\nC 28.868 98.777 2.989\nC 31.150 97.995 5.926\nC 34.092 98.114 3.494\nC 33.047 101.505 2.096\nC 32.277 103.051 5.449\nC 35.694 102.001 6.841\nC 37.390 103.300 3.690\nC 35.614 106.657 4.062\nC 36.928 106.808 7.635\nC 40.541 106.342 6.326\nC 39.901 108.770 3.437\nC 38.644 111.410 5.911\nC 41.878 111.005 7.943\nC 43.770 111.656 4.707\nC 41.772 114.830 3.863\nC 42.338 116.060 7.418\nC 46.024 115.263 7.182\nC 46.196 117.665 4.219\nC 44.386 120.380 6.223\nC 41.082 119.884 4.447\nC 37.628 118.847 5.627\nC 36.580 117.855 2.079\nC 37.420 114.355 0.871\nC 38.718 114.115 -2.679\nC 39.670 111.224 -5.030\nC 43.356 111.570 -4.034\nC 42.464 110.900 -0.395\nC 40.699 107.667 -1.374\nC 43.697 106.753 -3.555\nC 46.207 107.406 -0.761\nC 44.215 105.290 1.760\nC 43.899 102.386 -0.700\nC 47.595 102.577 -1.496\nC 48.646 102.539 2.193\nC 46.201 99.666 2.806\nC 47.941 97.685 0.071\nC 44.820 97.528 -2.092\nC 46.587 99.495 -4.801\nC 50.372 99.640 -4.420\nC 5.323 72.575 -10.772\nC 8.363 70.626 -11.930\nC 7.912 70.839 -15.695\nC 9.739 72.942 -18.272\nC 13.183 72.158 -19.672\nC 16.290 73.712 -18.155\nC 19.698 72.607 -19.369\nC 20.856 76.110 -20.258\nC 19.141 77.299 -17.095\nC 15.437 78.124 -17.257\nC 12.766 78.777 -19.862\nC 9.312 78.028 -21.240\nC 8.086 78.711 -24.763\nC 4.593 80.146 -24.702\nC 6.093 83.494 -23.724\nC 6.919 83.243 -20.027\nC 10.635 83.596 -19.270\nC 12.157 86.955 -18.326\nC 15.660 88.415 -17.947\nC 16.257 91.762 -19.612\nC 19.793 92.916 -20.326\nC 21.602 94.259 -17.285\nC 23.749 97.308 -17.865\nC 24.942 100.457 -16.085\nC 23.695 99.286 -12.685\nC 26.716 100.879 -10.962\nC 24.714 104.119 -11.389\nC 22.209 102.544 -9.003\nC 24.799 103.357 -6.340\nC 23.523 106.968 -6.081\nC 25.051 110.221 -4.894\nC 22.672 110.257 -1.855\nC 23.623 106.684 -0.989\nC 27.360 107.413 -1.181\nC 26.849 110.589 0.843\nC 25.097 108.462 3.517\nC 27.961 105.924 3.595\nC 30.475 108.794 3.860\nC 28.411 110.293 6.759\nC 28.463 106.996 8.696\nC 32.219 107.109 7.916\nC 32.292 110.538 9.639\nC 32.796 112.642 6.510\nC 31.432 116.159 6.589\nC 32.248 117.529 3.116\nC 32.614 115.700 -0.185\nC 34.170 116.748 -3.486\nC 32.088 116.272 -6.619\nC 34.464 113.704 -8.097\nC 34.093 111.396 -5.083\nC 30.962 109.721 -6.382\nC 32.399 108.214 -9.538\nC 35.586 107.322 -7.664\nC 33.525 105.455 -5.035\nC 31.572 103.564 -7.694\nC 34.881 102.480 -9.258\nC 36.216 101.265 -5.879\nC 32.994 99.413 -5.078\nC 33.003 97.747 -8.481\nC 36.499 96.413 -7.875\nC 35.524 95.281 -4.386\nC 32.431 93.475 -5.688\nC 34.188 91.937 -8.701\nC 36.789 90.433 -6.386\nC 34.431 88.930 -3.826\nC 31.928 87.731 -6.405\nC 34.728 86.171 -8.514\nC 35.793 83.996 -5.555\nC 32.199 83.275 -4.456\nC 31.292 82.032 -7.904\nC 34.468 79.943 -8.016\nC 33.256 78.223 -4.815\nC 29.767 77.845 -6.384\nC 31.127 76.252 -9.579\nC 33.509 73.956 -7.709\nC 30.518 72.620 -5.811\nC 28.702 72.079 -9.124\nC 25.915 74.422 -8.108\nC 24.161 77.062 -10.201\nC 23.089 79.098 -7.137\nC 25.476 81.339 -5.192\nC 24.947 80.679 -1.496\nC 25.473 82.958 1.454\nC 28.191 80.462 2.415\nC 29.993 80.931 -0.930\nC 30.088 84.692 -0.138\nC 31.191 84.166 3.499\nC 34.084 81.908 2.415\nC 35.066 84.318 -0.325\nC 35.036 87.181 2.158\nC 37.079 85.208 4.635\nC 39.753 84.324 2.122\nC 40.134 87.972 1.273\nC 40.549 88.848 4.929\nC 37.047 90.423 5.231\nC 35.489 87.891 7.654\nC 31.767 88.400 8.014\nC 29.661 87.192 10.929\nC 25.905 86.768 10.759\nC 25.462 84.678 7.636\nC 26.499 81.214 8.619\nC 29.801 79.436 9.015\nC 55.406 35.422 -23.442\nC 52.481 35.056 -21.060\nC 52.905 35.388 -17.299\nC 49.923 37.621 -16.581\nC 49.139 40.971 -14.957\nC 52.723 42.022 -15.756\nC 53.445 41.746 -12.042\nC 56.786 40.081 -12.673\nC 59.938 41.217 -14.480\nC 61.334 44.711 -13.890\nC 59.757 44.480 -10.435\nC 62.023 47.426 -9.621\nC 61.002 51.087 -9.445\nC 60.361 51.185 -13.182\nC 59.523 54.832 -13.784\nC 59.153 57.508 -11.123\nC 55.785 59.229 -11.012\nC 57.511 62.493 -11.888\nC 58.944 60.918 -15.035\nC 55.525 59.577 -16.014\nC 54.065 63.061 -15.496\nC 56.850 64.632 -17.523\nC 57.958 66.593 -14.468\nC 61.195 67.560 -12.798\nC 59.497 68.197 -9.434\nC 59.098 65.137 -7.101\nC 55.562 63.845 -7.329\nC 56.078 61.204 -4.633\nC 57.463 63.717 -2.168\nC 54.530 66.060 -2.925\nC 52.164 63.131 -2.335\nC 53.821 62.361 0.990\nC 53.799 65.995 2.080\nC 50.090 66.328 1.285\nC 49.398 63.219 3.345\nC 51.502 64.308 6.329\nC 50.161 67.835 6.194\nC 46.716 66.822 7.470\nC 44.993 68.619 4.642\nC 42.449 65.837 4.203\nC 41.698 62.229 5.163\nC 42.591 61.050 1.669\nC 44.681 62.361 -1.229\nC 43.840 61.308 -4.784\nC 46.623 60.142 -7.104\nC 46.355 63.026 -9.549\nC 46.524 65.722 -6.822\nC 50.285 65.523 -6.190\nC 50.903 65.442 -9.947\nC 48.798 68.543 -10.616\nC 50.387 70.320 -7.649\nC 53.955 69.310 -8.482\nC 53.388 70.686 -11.980\nC 52.143 74.005 -10.617\nC 55.085 74.300 -8.226\nC 57.529 73.540 -11.057\nC 55.821 76.043 -13.384\nC 55.964 78.838 -10.814\nC 59.587 78.086 -10.061\nC 60.368 78.276 -13.787\nC 58.550 81.608 -14.125\nC 60.532 83.229 -11.334\nC 63.868 81.682 -12.323\nC 63.339 82.843 -15.913\nC 62.748 86.401 -14.714\nC 65.519 86.402 -12.085\nC 67.933 84.981 -14.648\nC 66.978 87.826 -16.998\nC 67.632 90.246 -14.136\nC 71.047 88.733 -13.394\nC 71.820 89.039 -17.092\nC 70.751 92.725 -17.140\nC 73.075 93.368 -14.221\nC 76.036 91.720 -15.963\nC 75.953 88.614 -13.767\nC 75.673 84.894 -14.457\nC 74.717 83.880 -10.911\nC 71.239 84.638 -9.522\nC 71.390 86.199 -6.022\nC 68.480 87.388 -3.791\nC 68.592 90.842 -5.419\nC 67.730 89.307 -8.796\nC 64.792 87.389 -7.343\nC 63.519 90.585 -5.759\nC 63.948 92.548 -8.994\nC 62.143 89.784 -10.907\nC 59.177 89.595 -8.541\nC 58.702 93.270 -7.927\nC 58.885 94.242 -11.609\nC 56.310 91.571 -12.422\nC 52.752 92.663 -11.664\nC 51.415 89.152 -10.990\nC 54.392 87.748 -9.054\nC 54.444 90.929 -7.062\nC 50.800 90.373 -6.096\nC 51.264 86.685 -5.307\nC 54.235 87.642 -3.075\nC 52.612 90.871 -1.901\nC 53.029 89.954 1.744\nC 56.407 88.243 1.406\nC 59.889 89.621 2.228\nC 62.816 88.350 0.178\nC 65.845 88.613 2.476\nC 68.779 90.636 1.049\nC 66.454 91.696 -1.730\nC 66.558 95.464 -1.317\nC 63.883 97.603 -3.048\nC 63.231 98.845 -6.596\nC 64.824 102.176 -7.526\nC 61.990 104.699 -7.188\nC 62.120 108.398 -6.301\nC 58.866 110.343 -6.059\nC 58.876 112.952 -8.856\nC 58.198 115.891 -6.542\nC 61.506 115.221 -4.815\nC 63.618 115.643 -7.976\nC 65.699 118.830 -8.461\nC 64.079 122.155 -9.442\nC 60.978 122.617 -7.260\nC 58.971 119.689 -8.620\nC 59.434 118.253 -12.100\nC 59.945 114.529 -12.740\nC 61.700 115.081 -16.070\nC 64.143 112.307 -16.980\nC 64.051 110.472 -20.309\nC 66.560 107.680 -19.713\nC 64.416 105.210 -17.772\nC 61.381 107.489 -17.525\nC 101.384 41.308 27.496\nC 100.254 43.716 24.777\nC 102.259 45.306 21.964\nC 99.984 48.318 21.481\nC 98.049 47.087 18.401\nC 96.993 50.712 17.918\nC 98.718 54.049 18.700\nC 97.280 56.974 20.664\nC 96.073 59.397 17.991\nC 92.345 59.024 18.554\nC 90.266 55.915 19.206\nC 90.787 52.172 18.772\nC 88.654 49.550 17.026\nC 85.702 47.911 18.777\nC 85.929 44.227 17.842\nC 83.968 44.266 14.579\nC 82.818 47.128 12.355\nC 79.407 48.222 11.073\nC 78.205 47.906 7.473\nC 75.275 50.235 8.160\nC 73.774 52.303 11.003\nC 76.771 53.558 12.997\nC 78.431 53.982 9.614\nC 77.108 57.521 9.214\nC 73.346 57.797 9.859\nC 73.292 59.346 13.340\nC 73.392 63.124 12.863\nC 71.902 62.174 9.526\nC 68.425 63.383 10.471\nC 67.429 63.969 6.853\nC 66.485 67.572 6.147\nC 64.966 67.631 2.659\nC 64.417 70.626 0.382\nC 63.535 71.480 -3.199\nC 67.048 72.687 -3.966\nC 68.014 69.914 -6.419\nC 64.721 70.207 -8.268\nC 64.866 74.034 -8.402\nC 68.388 73.569 -9.785\nC 67.125 71.276 -12.555\nC 64.500 73.809 -13.611\nC 67.041 76.615 -13.677\nC 69.039 74.555 -16.177\nC 66.047 74.141 -18.461\nC 65.332 77.891 -18.483\nC 68.882 79.314 -18.165\nC 71.513 76.626 -18.973\nC 74.429 78.951 -18.258\nC 73.142 80.589 -15.082\nC 73.943 79.594 -11.543\nC 72.257 80.472 -8.244\nC 73.796 81.382 -4.927\nC 73.020 79.429 -1.760\nC 71.142 82.372 -0.228\nC 69.096 82.641 -3.437\nC 68.400 78.924 -3.436\nC 67.122 79.184 0.156\nC 64.746 81.965 -0.988\nC 63.537 79.552 -3.692\nC 63.098 76.710 -1.208\nC 61.013 79.066 1.018\nC 59.015 80.074 -2.075\nC 58.089 76.572 -3.110\nC 57.255 75.624 0.494\nC 55.076 78.723 0.849\nC 53.088 78.132 -2.327\nC 52.694 74.455 -1.492\nC 51.204 75.383 1.903\nC 48.870 78.038 0.477\nC 47.606 75.802 -2.300\nC 47.260 72.764 -0.038\nC 45.570 74.847 2.655\nC 43.099 76.264 0.135\nC 42.465 72.746 -1.244\nC 41.887 71.514 2.282\nC 39.251 74.168 3.072\nC 37.559 73.582 -0.286\nC 37.140 69.861 0.407\nC 35.980 70.534 3.965\nC 33.447 73.110 2.771\nC 32.049 70.518 0.388\nC 32.060 67.715 2.953\nC 34.623 65.685 1.012\nC 37.353 63.727 2.715\nC 39.499 63.635 -0.429\nC 41.770 66.257 -1.999\nC 41.823 65.483 -5.706\nC 43.327 67.340 -8.674\nC 40.009 69.210 -8.965\nC 40.547 70.845 -5.519\nC 44.126 71.680 -6.443\nC 42.872 73.297 -9.643\nC 40.194 75.378 -7.935\nC 42.660 76.324 -5.158\nC 45.089 77.490 -7.852\nC 42.387 79.626 -9.483\nC 41.562 81.241 -6.116\nC 45.187 81.831 -5.111\nC 47.008 82.868 -8.240\nC 46.605 86.173 -10.168\nC 45.025 86.023 -13.630\nC 47.643 84.945 -16.169\nC 49.682 83.017 -13.641\nC 46.580 80.939 -12.837\nC 45.790 80.184 -16.499\nC 49.283 78.822 -17.187\nC 49.456 77.029 -13.840\nC 46.149 75.354 -14.673\nC 47.391 74.500 -18.192\nC 50.563 72.946 -16.764\nC 48.698 71.012 -14.086\nC 46.174 69.631 -16.540\nC 48.998 68.620 -18.885\nC 50.936 66.714 -16.234\nC 47.836 64.815 -15.108\nC 46.956 63.899 -18.707\nC 50.480 62.738 -19.533\nC 50.706 60.873 -16.213\nC 47.362 59.236 -16.981\nC 48.161 58.152 -20.541\nC 51.333 56.771 -18.961\nC 52.226 53.084 -18.567\n" } ], "options": [ { "label": "A", "value": "2.61", "unit": "nm" }, { "label": "B", "value": "3.57", "unit": "nm" }, { "label": "C", "value": "10.29", "unit": "nm" }, { "label": "D", "value": "16.87", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-1KX5", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα as C, DNA phosphorus as P) of the nucleosome core particle NCP147, PDB 1KX5 (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每残基一个点（蛋白 Cα、DNA P）；晶体结构 1.94 Å；组蛋白尾部位置取沉积模型。", "inputs": [ { "name": "1KX5-residue-points.xyz", "format": "xyz", "unit": "angstrom", "text": "1266\n1KX5 nucleosome core particle NCP147: one point per residue (protein CA as C, nucleic-acid P as P), deposited model, angstrom\nP 17.935 138.346 27.497\nP 12.194 138.674 23.960\nP 9.330 136.107 18.600\nP 9.076 132.205 13.158\nP 11.200 126.881 9.610\nP 13.677 120.623 11.069\nP 18.209 117.049 14.993\nP 17.951 113.954 20.920\nP 15.753 112.014 26.487\nP 10.559 109.373 29.505\nP 4.210 108.368 31.043\nP -0.372 105.022 27.943\nP -3.192 101.954 23.260\nP -3.527 97.844 17.906\nP -0.724 94.668 12.685\nP 3.843 90.660 11.284\nP 10.307 88.952 10.935\nP 13.793 86.969 16.563\nP 13.246 84.984 23.007\nP 10.039 80.600 26.758\nP 5.881 76.416 28.940\nP 3.810 69.356 27.548\nP 2.284 64.471 23.186\nP 5.545 60.444 19.592\nP 10.108 58.020 15.543\nP 15.564 57.619 12.510\nP 22.165 58.948 11.216\nP 26.763 63.131 14.504\nP 28.251 65.213 20.755\nP 30.327 62.765 26.471\nP 30.936 57.776 30.916\nP 32.329 51.887 33.053\nP 33.861 45.651 31.658\nP 39.546 42.861 28.655\nP 43.447 42.160 23.258\nP 48.132 44.862 19.258\nP 50.947 50.291 16.429\nP 53.192 56.302 16.900\nP 53.235 62.765 19.536\nP 56.548 64.975 24.811\nP 58.795 64.234 31.228\nP 63.954 61.488 34.367\nP 70.452 59.670 33.687\nP 75.855 59.208 29.902\nP 79.245 60.789 24.818\nP 80.342 62.623 18.390\nP 79.484 67.978 14.621\nP 75.640 73.682 13.426\nP 74.055 79.121 16.577\nP 74.191 83.259 21.870\nP 77.476 85.981 27.067\nP 83.139 88.371 28.911\nP 89.827 88.849 28.114\nP 94.583 90.589 23.712\nP 96.920 94.881 21.271\nP 96.756 96.475 14.286\nP 93.842 100.404 9.983\nP 88.424 102.415 7.040\nP 81.450 102.119 7.509\nP 77.085 105.172 11.513\nP 75.201 108.405 17.429\nP 76.357 114.010 20.618\nP 78.656 120.439 20.712\nP 80.189 125.771 17.282\nP 79.968 129.831 12.048\nP 76.796 131.709 6.735\nP 72.567 130.841 1.860\nP 68.935 126.404 -1.958\nP 63.227 123.325 -0.790\nP 58.581 121.112 3.466\nP 54.734 122.415 9.007\nP 50.881 127.528 10.949\nP 49.306 134.005 11.761\nP 46.776 138.935 8.220\nP 43.498 140.834 2.779\nP 40.540 140.162 -3.320\nP 37.044 136.824 -7.601\nP 35.805 131.129 -11.469\nP 33.170 125.398 -9.787\nP 33.743 120.311 -4.952\nP 28.994 118.938 -0.186\nP 24.643 120.987 4.826\nP 18.547 123.802 5.522\nP 12.713 125.087 2.515\nP 8.537 124.069 -2.259\nP 5.823 121.992 -8.051\nP 5.657 116.671 -11.802\nP 7.193 110.580 -13.184\nP 11.954 105.883 -12.556\nP 14.662 101.259 -8.624\nP 14.742 99.337 -1.972\nP 10.369 97.565 2.845\nP 4.681 94.855 4.393\nP 0.149 90.416 3.178\nP -1.553 85.219 -0.520\nP -1.788 81.453 -5.672\nP 1.147 77.199 -9.892\nP 5.764 75.656 -14.808\nP 12.052 74.040 -14.554\nP 18.493 76.064 -12.857\nP 21.730 74.203 -7.453\nP 21.821 72.729 -0.663\nP 20.465 67.009 2.725\nP 17.087 61.211 4.367\nP 17.911 54.809 2.579\nP 20.231 49.755 -1.349\nP 23.118 47.720 -7.011\nP 28.967 47.538 -9.683\nP 34.718 49.987 -12.343\nP 39.133 55.477 -11.797\nP 42.909 57.267 -6.379\nP 44.460 57.292 0.065\nP 44.643 53.275 5.833\nP 47.440 48.011 8.078\nP 52.589 43.965 6.890\nP 57.107 40.040 3.769\nP 61.688 40.786 -0.992\nP 65.447 43.810 -5.698\nP 66.611 49.335 -8.938\nP 66.729 56.060 -9.031\nP 67.122 61.788 -6.244\nP 67.216 66.162 -0.847\nP 70.970 66.784 4.818\nP 76.388 65.035 8.419\nP 82.500 64.542 8.158\nP 88.511 63.884 5.300\nP 92.098 65.513 -0.178\nP 93.123 68.992 -5.444\nP 91.307 72.323 -11.213\nP 86.548 76.222 -13.912\nP 82.748 81.387 -13.970\nP 78.709 86.450 -11.327\nP 79.759 91.216 -7.072\nP 82.788 93.799 -1.560\nP 88.449 97.586 -1.610\nP 93.318 100.860 -4.636\nP 96.915 103.472 -9.241\nP 96.664 106.634 -15.054\nP 92.426 109.787 -19.244\nP 86.258 109.894 -22.564\nP 80.264 112.279 -21.017\nP 75.173 113.389 -16.960\nP 73.159 116.302 -11.420\nP 74.015 121.040 -6.913\nP 76.052 127.427 -6.192\nP 80.445 132.642 -6.101\nP 81.440 128.440 -23.556\nP 86.794 128.127 -20.487\nP 89.110 124.979 -15.065\nP 89.296 123.670 -8.209\nP 86.311 119.601 -3.877\nP 82.653 113.729 -3.989\nP 77.772 110.009 -7.046\nP 77.124 105.656 -11.821\nP 79.002 102.047 -16.842\nP 83.459 99.033 -20.898\nP 88.961 95.575 -21.580\nP 93.830 92.970 -17.879\nP 96.393 89.955 -12.737\nP 96.121 86.642 -7.064\nP 93.517 85.541 -0.729\nP 88.113 83.468 1.987\nP 80.986 83.498 1.851\nP 77.456 79.891 -2.604\nP 77.347 75.823 -8.305\nP 79.899 70.978 -11.464\nP 82.745 65.046 -12.385\nP 83.963 59.375 -9.614\nP 84.531 55.180 -4.391\nP 81.823 52.679 0.934\nP 77.004 52.043 5.223\nP 71.013 52.391 7.686\nP 65.181 55.985 8.972\nP 61.406 59.416 4.584\nP 59.607 60.402 -1.690\nP 57.412 57.055 -6.733\nP 56.185 51.495 -10.328\nP 54.287 45.078 -10.744\nP 50.550 40.106 -7.939\nP 45.810 38.195 -3.862\nP 41.030 39.816 0.063\nP 37.311 44.136 3.800\nP 35.700 50.498 5.301\nP 34.258 56.377 3.338\nP 34.915 61.924 -0.775\nP 31.589 63.249 -6.360\nP 29.076 61.318 -12.598\nP 23.494 58.097 -14.815\nP 17.114 57.274 -13.359\nP 11.757 58.781 -9.607\nP 8.893 62.168 -4.865\nP 9.018 65.415 1.318\nP 9.973 71.978 2.309\nP 14.594 77.076 2.486\nP 16.751 81.426 -1.836\nP 17.204 84.153 -7.888\nP 14.015 85.921 -13.723\nP 8.365 88.767 -15.030\nP 2.225 90.974 -14.689\nP -1.928 94.445 -12.272\nP -3.486 99.349 -8.358\nP -2.890 103.255 -3.272\nP 0.758 106.690 0.766\nP 6.590 108.002 3.668\nP 13.461 106.527 3.087\nP 17.668 107.965 -1.948\nP 19.383 109.474 -8.374\nP 18.318 113.821 -13.129\nP 18.587 120.572 -14.119\nP 18.102 126.787 -12.179\nP 17.921 131.948 -7.951\nP 21.450 134.574 -3.039\nP 25.771 134.218 1.979\nP 29.192 130.331 6.598\nP 34.396 126.421 6.115\nP 38.511 122.557 2.550\nP 42.132 122.127 -3.401\nP 45.955 125.795 -7.296\nP 49.733 131.221 -8.143\nP 53.006 136.290 -5.798\nP 56.259 139.424 -1.039\nP 59.209 139.550 4.825\nP 62.078 137.013 9.955\nP 62.091 132.184 15.023\nP 63.843 125.864 14.990\nP 62.873 119.915 11.433\nP 67.398 116.865 7.003\nP 72.115 117.058 1.968\nP 78.482 118.805 0.865\nP 84.415 119.965 3.546\nP 88.299 119.613 9.057\nP 90.775 118.158 14.826\nP 89.370 114.444 20.318\nP 87.226 108.849 22.836\nP 81.249 105.033 23.234\nP 79.362 99.406 20.164\nP 78.744 96.593 13.773\nP 82.705 92.829 9.830\nP 88.059 89.051 9.236\nP 91.813 84.740 11.155\nP 93.441 80.651 15.436\nP 91.750 76.964 20.547\nP 89.961 75.479 26.964\nP 83.981 74.699 31.079\nP 77.516 74.424 30.683\nP 71.432 76.475 28.274\nP 67.982 73.961 23.446\nP 67.933 71.497 16.860\nP 69.162 65.163 14.886\nP 70.437 58.372 15.448\nP 69.272 53.106 19.031\nP 67.527 49.435 24.426\nP 63.137 49.294 29.571\nP 57.485 50.853 32.240\nP 51.862 54.393 33.555\nP 48.067 59.793 31.628\nP 44.766 60.672 25.656\nP 43.295 59.424 19.431\nP 41.796 54.668 14.938\nP 38.284 49.105 14.200\nP 33.365 45.581 16.132\nP 27.998 43.956 19.495\nP 23.307 46.250 23.849\nP 20.263 50.741 27.568\nP 19.737 57.356 29.920\nP 21.031 63.646 28.606\nP 21.462 68.553 24.595\nP 21.875 71.805 18.463\nP 18.364 71.482 12.639\nP 12.693 70.125 9.480\nP 6.214 70.247 9.752\nP 0.187 70.697 12.350\nP -3.069 74.578 16.557\nP -3.621 79.585 20.898\nP -1.353 83.621 25.802\nP 4.426 87.096 28.629\nP 9.123 91.511 27.521\nP 13.789 95.307 24.021\nP 13.504 99.112 18.720\nP 10.897 100.679 12.409\nP 5.998 105.188 11.095\nP 2.179 109.996 13.143\nP -1.582 113.567 17.008\nP -0.720 118.379 21.310\nP 3.011 121.415 26.361\nP 9.017 122.013 29.513\nP 15.760 122.112 28.225\nP 21.007 121.663 23.983\nP 23.682 123.030 18.115\nP 23.654 126.912 12.659\nP 22.367 133.131 10.351\nP 19.312 139.004 9.454\nC 106.912 133.801 -29.864\nC 109.230 133.643 -26.850\nC 109.524 131.074 -24.045\nC 108.946 133.453 -21.150\nC 105.457 134.098 -19.767\nC 105.430 130.611 -18.300\nC 109.020 129.421 -17.896\nC 106.945 127.390 -15.475\nC 109.583 124.661 -15.235\nC 108.552 121.287 -16.660\nC 106.963 119.496 -13.711\nC 106.647 119.961 -9.956\nC 103.588 120.999 -8.000\nC 105.766 122.349 -5.205\nC 104.923 125.951 -4.308\nC 108.041 126.995 -2.317\nC 109.881 126.619 -5.630\nC 113.558 126.590 -6.606\nC 114.986 128.245 -3.470\nC 114.696 127.139 0.165\nC 111.398 126.515 1.961\nC 109.456 123.278 1.472\nC 105.917 123.600 2.831\nC 102.787 121.646 1.905\nC 101.474 124.514 -0.221\nC 99.897 123.909 -3.628\nC 96.864 126.039 -4.507\nC 94.641 126.499 -1.457\nC 95.496 128.135 1.866\nC 99.091 127.670 3.103\nC 98.128 130.109 5.856\nC 95.572 129.565 8.626\nC 92.130 131.131 8.350\nC 89.923 131.293 5.264\nC 89.501 129.497 1.943\nC 87.644 131.466 -0.802\nC 84.260 129.756 -1.223\nC 84.907 126.021 -0.687\nC 82.715 123.557 -2.555\nC 79.203 122.811 -1.289\nC 76.405 120.741 -2.797\nC 72.951 122.276 -2.331\nC 70.605 120.956 0.405\nC 68.865 117.965 -1.147\nC 71.537 117.043 -3.674\nC 73.315 114.672 -1.311\nC 70.038 113.349 0.138\nC 69.068 112.375 -3.448\nC 72.482 110.780 -3.992\nC 71.957 108.686 -0.815\nC 68.469 107.582 -1.874\nC 69.969 106.328 -5.157\nC 72.892 104.630 -3.384\nC 70.712 102.796 -0.867\nC 67.972 101.805 -3.286\nC 70.611 100.112 -5.376\nC 72.122 98.053 -2.545\nC 70.691 95.364 -0.273\nC 73.010 95.448 2.744\nC 71.458 95.785 6.186\nC 71.488 99.422 7.325\nC 71.341 99.164 11.123\nC 74.610 98.104 12.851\nC 74.708 94.423 13.794\nC 75.824 94.565 17.440\nC 73.522 97.376 18.535\nC 70.644 95.486 16.893\nC 71.574 92.208 18.520\nC 71.601 93.958 21.905\nC 68.147 95.403 21.374\nC 66.746 92.001 20.408\nC 68.244 90.233 23.454\nC 66.960 92.966 25.756\nC 63.415 92.732 24.395\nC 63.413 88.917 24.570\nC 64.678 88.950 28.194\nC 61.334 90.592 29.065\nC 59.464 87.484 27.913\nC 61.866 84.737 28.987\nC 65.187 85.085 30.796\nC 68.400 83.300 29.918\nC 67.638 82.723 26.270\nC 70.239 82.058 23.632\nC 69.730 82.950 19.937\nC 70.883 81.181 16.814\nC 72.869 83.753 14.791\nC 70.390 83.341 11.900\nC 67.466 84.097 14.298\nC 68.916 87.505 14.950\nC 69.630 88.012 11.244\nC 66.059 86.980 10.332\nC 64.745 89.553 12.810\nC 67.001 92.244 11.363\nC 66.059 91.452 7.746\nC 62.360 91.566 8.728\nC 62.704 94.730 10.842\nC 64.578 96.647 8.186\nC 62.191 95.596 5.410\nC 59.303 96.685 7.648\nC 60.838 100.086 8.375\nC 61.838 100.791 4.810\nC 58.305 99.989 3.540\nC 56.846 102.124 6.346\nC 59.077 105.037 5.291\nC 57.784 104.691 1.725\nC 54.187 105.041 3.061\nC 55.200 107.839 5.458\nC 56.748 109.652 2.444\nC 53.496 109.377 0.474\nC 51.686 110.922 3.496\nC 54.140 113.863 3.646\nC 53.779 114.507 -0.061\nC 50.000 114.255 0.297\nC 50.230 117.204 2.683\nC 52.355 119.116 0.140\nC 55.547 118.610 2.145\nC 58.826 116.905 1.292\nC 59.826 116.476 4.925\nC 58.502 113.431 6.763\nC 57.112 114.073 10.218\nC 55.808 111.897 13.089\nC 52.215 112.641 12.030\nC 53.038 111.040 8.658\nC 54.307 107.864 10.302\nC 51.218 107.898 12.556\nC 48.809 108.339 9.668\nC 50.433 105.502 7.728\nC 50.297 103.136 10.703\nC 46.669 104.022 11.442\nC 45.598 103.317 7.841\nC 47.603 100.101 7.797\nC 45.667 98.972 10.855\nC 48.759 98.930 13.060\nC 47.546 101.783 15.260\nC 43.926 101.353 14.287\nC 90.043 119.832 32.931\nC 86.851 121.146 31.364\nC 88.330 122.502 28.142\nC 86.633 123.237 24.839\nC 82.956 123.245 23.950\nC 83.267 121.259 20.748\nC 86.443 121.052 18.696\nC 90.019 119.790 18.931\nC 91.584 119.459 22.378\nC 90.646 116.589 24.676\nC 87.762 115.831 27.017\nC 85.588 118.213 25.010\nC 82.034 117.292 24.012\nC 81.560 113.790 22.662\nC 83.770 111.754 24.977\nC 81.984 108.753 26.501\nC 83.649 105.417 27.229\nC 81.614 102.328 28.092\nC 79.717 99.750 26.098\nC 76.202 98.936 27.212\nC 75.398 96.706 30.149\nC 72.391 99.027 30.493\nC 72.716 102.147 28.312\nC 71.733 102.980 24.716\nC 70.228 99.779 23.310\nC 67.077 101.159 21.649\nC 69.084 104.371 21.685\nC 71.715 102.344 19.909\nC 69.632 102.384 16.724\nC 71.274 105.586 15.579\nC 69.997 108.654 13.805\nC 72.315 107.749 10.891\nC 70.984 104.202 10.571\nC 67.389 105.539 10.605\nC 68.294 108.119 7.963\nC 69.741 105.318 5.825\nC 66.564 103.243 6.209\nC 64.540 106.302 5.203\nC 66.762 106.862 2.133\nC 66.198 103.313 0.965\nC 62.506 104.147 1.525\nC 62.869 107.144 -0.854\nC 62.771 109.878 1.790\nC 64.606 113.155 0.982\nC 64.047 115.287 4.086\nC 63.544 114.240 7.687\nC 62.045 115.990 10.709\nC 64.152 116.017 13.852\nC 61.384 114.205 15.703\nC 61.350 111.229 13.304\nC 64.209 109.465 15.037\nC 62.519 108.932 18.366\nC 59.287 108.116 16.611\nC 61.044 105.440 14.561\nC 62.650 103.891 17.641\nC 59.228 103.610 19.259\nC 57.769 101.929 16.197\nC 60.723 99.590 15.830\nC 60.485 98.577 19.484\nC 56.767 97.705 19.054\nC 57.514 95.660 15.944\nC 60.248 93.671 17.717\nC 58.219 93.208 20.886\nC 55.439 91.727 18.749\nC 57.575 89.437 16.683\nC 59.878 88.376 19.545\nC 56.954 87.679 21.865\nC 55.597 85.095 19.413\nC 58.999 83.646 18.572\nC 59.705 83.102 22.273\nC 56.249 81.495 22.612\nC 57.302 78.967 19.978\nC 60.691 78.522 21.731\nC 59.046 77.735 25.061\nC 56.477 75.416 23.525\nC 59.378 73.434 22.098\nC 60.933 73.299 25.553\nC 64.034 75.017 24.109\nC 66.298 77.630 25.628\nC 67.522 78.825 22.229\nC 65.457 81.046 19.867\nC 65.846 79.574 16.393\nC 65.526 81.164 12.985\nC 62.427 78.960 12.456\nC 60.820 80.353 15.647\nC 61.312 83.799 14.092\nC 60.089 82.667 10.633\nC 56.914 81.187 12.165\nC 56.320 84.274 14.298\nC 56.740 86.530 11.242\nC 54.394 84.426 9.141\nC 51.547 84.507 11.660\nC 51.956 88.312 11.906\nC 51.456 88.525 8.119\nC 55.121 89.228 7.404\nC 56.332 86.013 5.728\nC 60.103 86.098 5.327\nC 61.946 83.978 2.750\nC 65.562 82.932 3.119\nC 65.723 81.448 6.592\nC 64.050 78.040 6.436\nC 67.153 75.878 6.261\nC 40.565 42.872 34.404\nC 39.740 40.282 31.762\nC 36.505 41.143 29.965\nC 34.098 38.821 31.764\nC 31.308 41.004 33.132\nC 30.887 44.254 35.064\nC 28.289 45.866 37.308\nC 27.490 49.196 38.916\nC 27.789 52.779 37.707\nC 29.711 55.415 39.632\nC 32.011 56.844 36.981\nC 29.074 58.499 35.247\nC 26.946 56.939 32.496\nC 24.884 60.101 32.775\nC 27.899 62.330 33.386\nC 29.043 64.360 30.397\nC 32.666 65.348 29.980\nC 31.335 68.908 30.166\nC 29.902 68.330 33.676\nC 33.113 66.533 34.556\nC 35.162 69.589 33.484\nC 32.727 72.058 35.107\nC 31.698 73.512 31.752\nC 28.593 74.723 29.962\nC 30.063 74.374 26.449\nC 30.053 70.811 24.975\nC 33.309 68.920 25.394\nC 32.060 65.987 23.342\nC 31.147 68.184 20.360\nC 34.385 70.139 20.514\nC 36.315 66.813 20.536\nC 34.412 65.602 17.473\nC 34.871 68.867 15.592\nC 38.640 68.808 16.345\nC 38.800 65.290 14.885\nC 36.610 66.164 11.881\nC 38.724 69.183 10.913\nC 41.987 67.406 10.115\nC 44.106 69.389 12.497\nC 46.302 66.447 13.569\nC 46.329 62.677 13.409\nC 45.493 62.526 17.123\nC 43.597 64.702 19.628\nC 44.290 64.204 23.316\nC 41.434 64.020 25.841\nC 42.348 67.329 27.454\nC 42.427 69.360 24.229\nC 38.655 69.631 23.718\nC 38.211 70.369 27.411\nC 40.675 73.235 27.316\nC 39.262 74.528 24.035\nC 35.610 74.357 25.208\nC 36.581 76.240 28.421\nC 38.264 78.988 26.324\nC 35.294 79.335 23.941\nC 32.943 79.474 26.906\nC 35.094 82.120 28.558\nC 35.210 84.355 25.453\nC 31.480 83.932 24.967\nC 30.886 85.065 28.565\nC 33.109 88.123 28.048\nC 31.354 89.314 24.915\nC 27.904 88.637 26.349\nC 28.740 90.468 29.581\nC 29.797 93.608 27.681\nC 26.974 93.258 25.106\nC 24.276 92.951 27.763\nC 25.780 96.096 29.286\nC 25.441 97.899 25.918\nC 21.802 96.751 25.627\nC 21.113 98.023 29.178\nC 22.865 101.349 28.391\nC 20.498 101.710 25.397\nC 17.492 100.775 27.564\nC 16.942 97.436 25.836\nC 16.564 93.978 27.306\nC 17.296 92.034 24.154\nC 20.824 91.904 22.733\nC 20.901 92.688 18.997\nC 23.925 92.912 16.590\nC 24.367 96.568 17.385\nC 25.065 95.762 21.069\nC 27.619 93.113 20.127\nC 29.389 95.660 17.879\nC 29.319 98.341 20.589\nC 30.709 95.750 23.084\nC 33.501 94.716 20.783\nC 34.597 98.047 19.427\nC 34.593 99.787 22.801\nC 36.771 97.012 24.288\nC 40.457 97.223 23.401\nC 41.169 93.499 23.485\nC 38.001 92.193 21.782\nC 38.440 94.913 19.101\nC 41.912 93.561 18.373\nC 40.784 89.913 18.408\nC 38.023 90.868 15.955\nC 40.028 93.478 14.030\nC 39.318 91.972 10.617\nC 35.792 90.841 11.326\nC 32.572 92.570 10.319\nC 29.522 92.128 12.533\nC 26.504 92.418 10.240\nC 23.992 95.135 11.229\nC 26.486 96.392 13.741\nC 26.979 99.917 12.443\nC 29.980 101.872 13.756\nC 30.897 103.719 16.963\nC 29.778 107.398 17.089\nC 32.933 109.339 16.332\nC 33.372 112.739 14.725\nC 36.893 114.078 14.180\nC 37.487 117.210 16.311\nC 38.436 119.500 13.477\nC 35.027 118.986 11.890\nC 33.022 120.487 14.766\nC 31.950 124.103 14.453\nC 33.281 126.979 16.588\nC 34.996 130.347 16.996\nC 31.307 131.239 16.870\nC 32.157 131.068 13.169\nC 32.495 134.789 12.488\nC 35.784 135.584 10.728\nC 38.201 137.771 12.701\nC 37.201 141.241 11.511\nC 33.456 140.571 11.446\nC 32.898 138.857 8.093\nC 32.947 135.356 6.589\nC 12.119 46.937 21.698\nC 14.616 47.078 18.833\nC 15.702 49.753 16.355\nC 18.851 48.591 14.558\nC 20.195 47.392 12.235\nC 19.094 48.857 8.896\nC 17.631 50.149 6.641\nC 15.661 53.350 7.289\nC 18.740 55.255 8.528\nC 17.667 58.648 7.254\nC 13.944 57.945 7.082\nC 10.914 60.245 7.057\nC 8.588 60.859 4.118\nC 8.637 58.044 1.571\nC 6.066 58.636 -1.175\nC 3.168 59.156 1.242\nC 1.634 56.598 3.632\nC 0.923 58.487 6.859\nC -1.069 57.579 9.973\nC -1.651 60.741 12.007\nC 0.087 64.102 12.441\nC 1.651 65.669 9.352\nC 5.383 66.127 9.920\nC 9.056 65.393 9.220\nC 9.442 65.928 5.459\nC 12.242 63.538 4.456\nC 14.497 64.362 7.397\nC 16.597 67.495 7.003\nC 20.262 66.882 7.771\nC 20.895 68.466 11.156\nC 22.689 71.803 11.269\nC 24.265 72.096 14.698\nC 25.074 75.380 16.452\nC 26.370 76.732 19.725\nC 23.118 78.567 20.371\nC 21.886 76.565 23.388\nC 25.273 76.955 25.059\nC 25.577 80.627 24.197\nC 22.081 80.987 25.708\nC 23.154 79.145 28.895\nC 26.095 81.487 29.355\nC 24.021 84.575 28.653\nC 21.642 83.615 31.509\nC 24.606 83.241 33.871\nC 25.874 86.685 33.176\nC 22.676 88.611 32.460\nC 19.738 86.601 33.876\nC 17.008 88.885 32.526\nC 18.556 89.702 29.153\nC 17.528 88.014 25.953\nC 19.245 87.853 22.530\nC 17.762 88.193 19.020\nC 18.251 85.435 16.459\nC 20.506 87.723 14.358\nC 22.709 88.407 17.393\nC 22.693 84.677 18.093\nC 23.831 84.053 14.469\nC 26.667 86.544 15.121\nC 27.615 84.634 18.353\nC 27.600 81.322 16.493\nC 29.998 82.772 13.866\nC 32.205 84.138 16.638\nC 32.492 80.804 18.417\nC 33.148 78.928 15.152\nC 35.735 81.524 14.020\nC 37.705 81.378 17.300\nC 37.453 77.582 17.343\nC 38.967 77.472 13.824\nC 41.648 80.066 14.632\nC 42.784 78.307 17.799\nC 42.612 74.826 16.222\nC 44.533 75.995 13.136\nC 47.248 77.584 15.283\nC 47.434 74.363 17.408\nC 47.665 72.264 14.214\nC 50.611 74.366 12.939\nC 52.257 74.208 16.355\nC 52.010 70.410 16.392\nC 53.393 70.125 12.831\nC 56.237 72.569 13.515\nC 57.243 70.298 16.390\nC 56.720 67.072 14.471\nC 53.984 65.909 16.843\nC 50.921 64.078 15.625\nC 48.821 64.816 18.705\nC 47.133 68.082 19.604\nC 47.047 68.167 23.390\nC 45.791 70.800 25.795\nC 49.347 72.077 25.690\nC 49.078 72.976 21.970\nC 45.682 74.556 22.673\nC 47.210 76.617 25.484\nC 50.081 77.875 23.356\nC 47.708 78.592 20.415\nC 45.611 80.631 22.874\nC 48.646 82.646 23.973\nC 49.571 83.314 20.345\nC 46.063 84.253 19.270\nC 44.548 86.206 22.138\nC 45.521 89.663 23.271\nC 46.980 90.157 26.759\nC 44.326 89.961 29.465\nC 42.030 87.782 27.413\nC 44.717 85.167 26.880\nC 45.539 85.308 30.601\nC 41.988 84.635 31.746\nC 41.404 82.114 28.918\nC 44.540 80.133 29.914\nC 43.381 80.166 33.575\nC 39.891 78.838 32.701\nC 41.296 76.244 30.290\nC 43.802 74.990 32.861\nC 41.225 74.918 35.607\nC 38.897 72.908 33.402\nC 41.503 70.291 32.434\nC 42.661 69.904 36.025\nC 39.021 69.355 37.150\nC 38.307 66.989 34.294\nC 41.322 64.850 35.202\nC 40.436 64.919 38.916\nC 37.435 62.703 38.242\nC 37.187 58.886 38.127\nC 21.763 182.961 27.355\nC 19.422 185.326 25.504\nC 17.498 186.310 28.646\nC 14.159 185.758 26.897\nC 11.954 182.646 26.915\nC 11.870 179.747 24.451\nC 13.185 176.539 26.059\nC 14.858 175.616 22.766\nC 18.589 175.312 23.511\nC 20.097 171.982 24.574\nC 17.532 169.336 25.607\nC 17.364 167.479 22.302\nC 17.059 170.888 20.683\nC 20.276 172.589 19.538\nC 21.269 169.935 17.013\nC 21.301 166.131 16.874\nC 23.046 163.613 19.127\nC 19.916 161.572 19.831\nC 17.682 159.619 17.413\nC 19.773 156.466 17.802\nC 20.020 152.765 16.996\nC 19.530 150.561 13.960\nC 16.463 151.126 11.784\nC 15.141 147.759 10.587\nC 15.588 143.971 10.525\nC 13.316 142.563 13.236\nC 10.662 140.311 11.708\nC 10.363 142.036 8.335\nC 9.323 145.687 8.598\nC 9.867 146.307 4.852\nC 11.325 149.815 4.990\nC 14.730 148.450 4.115\nC 17.424 147.508 6.595\nC 17.980 143.770 6.885\nC 17.232 141.763 3.725\nC 14.696 138.898 3.966\nC 14.147 135.907 6.291\nC 13.555 132.225 5.242\nC 15.342 129.923 7.748\nC 18.587 128.196 6.718\nC 21.031 126.113 8.732\nC 24.626 127.010 7.936\nC 26.717 124.880 5.522\nC 28.023 121.986 7.570\nC 25.384 122.008 10.296\nC 23.104 119.494 8.564\nC 26.106 117.446 7.403\nC 27.126 117.091 11.092\nC 23.534 116.249 11.964\nC 23.600 113.457 9.333\nC 26.942 112.049 10.650\nC 25.366 111.748 14.119\nC 22.248 110.213 12.696\nC 23.963 107.599 10.586\nC 26.599 106.700 13.154\nC 23.807 105.868 15.613\nC 21.950 103.604 13.203\nC 22.793 100.325 11.509\nC 20.446 100.056 8.542\nC 21.979 99.507 5.102\nC 22.464 102.782 3.228\nC 22.408 101.677 -0.410\nC 18.931 100.847 -1.795\nC 18.369 97.076 -1.918\nC 17.100 96.390 -5.423\nC 19.640 98.680 -7.150\nC 22.438 96.903 -5.209\nC 20.983 93.544 -6.172\nC 21.084 94.421 -9.897\nC 24.714 95.505 -9.646\nC 25.570 92.170 -8.002\nC 23.684 90.259 -10.682\nC 25.286 92.274 -13.501\nC 28.805 91.727 -12.229\nC 28.243 88.052 -11.516\nC 26.658 87.579 -14.906\nC 29.792 88.927 -16.532\nC 31.784 86.210 -14.747\nC 29.353 83.330 -15.311\nC 25.994 83.246 -17.072\nC 22.893 81.540 -15.671\nC 23.572 82.065 -11.953\nC 20.874 82.282 -9.313\nC 21.451 83.833 -5.828\nC 20.201 82.900 -2.407\nC 18.710 86.167 -1.111\nC 20.965 85.981 2.002\nC 24.011 85.775 -0.429\nC 23.054 89.164 -1.769\nC 22.452 90.591 1.728\nC 25.887 89.211 2.795\nC 27.538 90.988 -0.137\nC 25.691 94.205 0.702\nC 26.610 94.070 4.416\nC 30.274 93.451 3.523\nC 30.315 96.092 0.796\nC 28.868 98.777 2.989\nC 31.150 97.995 5.926\nC 34.092 98.114 3.494\nC 33.047 101.505 2.096\nC 32.277 103.051 5.449\nC 35.694 102.001 6.841\nC 37.390 103.300 3.690\nC 35.614 106.657 4.062\nC 36.928 106.808 7.635\nC 40.541 106.342 6.326\nC 39.901 108.770 3.437\nC 38.644 111.410 5.911\nC 41.878 111.005 7.943\nC 43.770 111.656 4.707\nC 41.772 114.830 3.863\nC 42.338 116.060 7.418\nC 46.024 115.263 7.182\nC 46.196 117.665 4.219\nC 44.386 120.380 6.223\nC 41.082 119.884 4.447\nC 37.628 118.847 5.627\nC 36.580 117.855 2.079\nC 37.420 114.355 0.871\nC 38.718 114.115 -2.679\nC 39.670 111.224 -5.030\nC 43.356 111.570 -4.034\nC 42.464 110.900 -0.395\nC 40.699 107.667 -1.374\nC 43.697 106.753 -3.555\nC 46.207 107.406 -0.761\nC 44.215 105.290 1.760\nC 43.899 102.386 -0.700\nC 47.595 102.577 -1.496\nC 48.646 102.539 2.193\nC 46.201 99.666 2.806\nC 47.941 97.685 0.071\nC 44.820 97.528 -2.092\nC 46.587 99.495 -4.801\nC 50.372 99.640 -4.420\nC 5.323 72.575 -10.772\nC 8.363 70.626 -11.930\nC 7.912 70.839 -15.695\nC 9.739 72.942 -18.272\nC 13.183 72.158 -19.672\nC 16.290 73.712 -18.155\nC 19.698 72.607 -19.369\nC 20.856 76.110 -20.258\nC 19.141 77.299 -17.095\nC 15.437 78.124 -17.257\nC 12.766 78.777 -19.862\nC 9.312 78.028 -21.240\nC 8.086 78.711 -24.763\nC 4.593 80.146 -24.702\nC 6.093 83.494 -23.724\nC 6.919 83.243 -20.027\nC 10.635 83.596 -19.270\nC 12.157 86.955 -18.326\nC 15.660 88.415 -17.947\nC 16.257 91.762 -19.612\nC 19.793 92.916 -20.326\nC 21.602 94.259 -17.285\nC 23.749 97.308 -17.865\nC 24.942 100.457 -16.085\nC 23.695 99.286 -12.685\nC 26.716 100.879 -10.962\nC 24.714 104.119 -11.389\nC 22.209 102.544 -9.003\nC 24.799 103.357 -6.340\nC 23.523 106.968 -6.081\nC 25.051 110.221 -4.894\nC 22.672 110.257 -1.855\nC 23.623 106.684 -0.989\nC 27.360 107.413 -1.181\nC 26.849 110.589 0.843\nC 25.097 108.462 3.517\nC 27.961 105.924 3.595\nC 30.475 108.794 3.860\nC 28.411 110.293 6.759\nC 28.463 106.996 8.696\nC 32.219 107.109 7.916\nC 32.292 110.538 9.639\nC 32.796 112.642 6.510\nC 31.432 116.159 6.589\nC 32.248 117.529 3.116\nC 32.614 115.700 -0.185\nC 34.170 116.748 -3.486\nC 32.088 116.272 -6.619\nC 34.464 113.704 -8.097\nC 34.093 111.396 -5.083\nC 30.962 109.721 -6.382\nC 32.399 108.214 -9.538\nC 35.586 107.322 -7.664\nC 33.525 105.455 -5.035\nC 31.572 103.564 -7.694\nC 34.881 102.480 -9.258\nC 36.216 101.265 -5.879\nC 32.994 99.413 -5.078\nC 33.003 97.747 -8.481\nC 36.499 96.413 -7.875\nC 35.524 95.281 -4.386\nC 32.431 93.475 -5.688\nC 34.188 91.937 -8.701\nC 36.789 90.433 -6.386\nC 34.431 88.930 -3.826\nC 31.928 87.731 -6.405\nC 34.728 86.171 -8.514\nC 35.793 83.996 -5.555\nC 32.199 83.275 -4.456\nC 31.292 82.032 -7.904\nC 34.468 79.943 -8.016\nC 33.256 78.223 -4.815\nC 29.767 77.845 -6.384\nC 31.127 76.252 -9.579\nC 33.509 73.956 -7.709\nC 30.518 72.620 -5.811\nC 28.702 72.079 -9.124\nC 25.915 74.422 -8.108\nC 24.161 77.062 -10.201\nC 23.089 79.098 -7.137\nC 25.476 81.339 -5.192\nC 24.947 80.679 -1.496\nC 25.473 82.958 1.454\nC 28.191 80.462 2.415\nC 29.993 80.931 -0.930\nC 30.088 84.692 -0.138\nC 31.191 84.166 3.499\nC 34.084 81.908 2.415\nC 35.066 84.318 -0.325\nC 35.036 87.181 2.158\nC 37.079 85.208 4.635\nC 39.753 84.324 2.122\nC 40.134 87.972 1.273\nC 40.549 88.848 4.929\nC 37.047 90.423 5.231\nC 35.489 87.891 7.654\nC 31.767 88.400 8.014\nC 29.661 87.192 10.929\nC 25.905 86.768 10.759\nC 25.462 84.678 7.636\nC 26.499 81.214 8.619\nC 29.801 79.436 9.015\nC 55.406 35.422 -23.442\nC 52.481 35.056 -21.060\nC 52.905 35.388 -17.299\nC 49.923 37.621 -16.581\nC 49.139 40.971 -14.957\nC 52.723 42.022 -15.756\nC 53.445 41.746 -12.042\nC 56.786 40.081 -12.673\nC 59.938 41.217 -14.480\nC 61.334 44.711 -13.890\nC 59.757 44.480 -10.435\nC 62.023 47.426 -9.621\nC 61.002 51.087 -9.445\nC 60.361 51.185 -13.182\nC 59.523 54.832 -13.784\nC 59.153 57.508 -11.123\nC 55.785 59.229 -11.012\nC 57.511 62.493 -11.888\nC 58.944 60.918 -15.035\nC 55.525 59.577 -16.014\nC 54.065 63.061 -15.496\nC 56.850 64.632 -17.523\nC 57.958 66.593 -14.468\nC 61.195 67.560 -12.798\nC 59.497 68.197 -9.434\nC 59.098 65.137 -7.101\nC 55.562 63.845 -7.329\nC 56.078 61.204 -4.633\nC 57.463 63.717 -2.168\nC 54.530 66.060 -2.925\nC 52.164 63.131 -2.335\nC 53.821 62.361 0.990\nC 53.799 65.995 2.080\nC 50.090 66.328 1.285\nC 49.398 63.219 3.345\nC 51.502 64.308 6.329\nC 50.161 67.835 6.194\nC 46.716 66.822 7.470\nC 44.993 68.619 4.642\nC 42.449 65.837 4.203\nC 41.698 62.229 5.163\nC 42.591 61.050 1.669\nC 44.681 62.361 -1.229\nC 43.840 61.308 -4.784\nC 46.623 60.142 -7.104\nC 46.355 63.026 -9.549\nC 46.524 65.722 -6.822\nC 50.285 65.523 -6.190\nC 50.903 65.442 -9.947\nC 48.798 68.543 -10.616\nC 50.387 70.320 -7.649\nC 53.955 69.310 -8.482\nC 53.388 70.686 -11.980\nC 52.143 74.005 -10.617\nC 55.085 74.300 -8.226\nC 57.529 73.540 -11.057\nC 55.821 76.043 -13.384\nC 55.964 78.838 -10.814\nC 59.587 78.086 -10.061\nC 60.368 78.276 -13.787\nC 58.550 81.608 -14.125\nC 60.532 83.229 -11.334\nC 63.868 81.682 -12.323\nC 63.339 82.843 -15.913\nC 62.748 86.401 -14.714\nC 65.519 86.402 -12.085\nC 67.933 84.981 -14.648\nC 66.978 87.826 -16.998\nC 67.632 90.246 -14.136\nC 71.047 88.733 -13.394\nC 71.820 89.039 -17.092\nC 70.751 92.725 -17.140\nC 73.075 93.368 -14.221\nC 76.036 91.720 -15.963\nC 75.953 88.614 -13.767\nC 75.673 84.894 -14.457\nC 74.717 83.880 -10.911\nC 71.239 84.638 -9.522\nC 71.390 86.199 -6.022\nC 68.480 87.388 -3.791\nC 68.592 90.842 -5.419\nC 67.730 89.307 -8.796\nC 64.792 87.389 -7.343\nC 63.519 90.585 -5.759\nC 63.948 92.548 -8.994\nC 62.143 89.784 -10.907\nC 59.177 89.595 -8.541\nC 58.702 93.270 -7.927\nC 58.885 94.242 -11.609\nC 56.310 91.571 -12.422\nC 52.752 92.663 -11.664\nC 51.415 89.152 -10.990\nC 54.392 87.748 -9.054\nC 54.444 90.929 -7.062\nC 50.800 90.373 -6.096\nC 51.264 86.685 -5.307\nC 54.235 87.642 -3.075\nC 52.612 90.871 -1.901\nC 53.029 89.954 1.744\nC 56.407 88.243 1.406\nC 59.889 89.621 2.228\nC 62.816 88.350 0.178\nC 65.845 88.613 2.476\nC 68.779 90.636 1.049\nC 66.454 91.696 -1.730\nC 66.558 95.464 -1.317\nC 63.883 97.603 -3.048\nC 63.231 98.845 -6.596\nC 64.824 102.176 -7.526\nC 61.990 104.699 -7.188\nC 62.120 108.398 -6.301\nC 58.866 110.343 -6.059\nC 58.876 112.952 -8.856\nC 58.198 115.891 -6.542\nC 61.506 115.221 -4.815\nC 63.618 115.643 -7.976\nC 65.699 118.830 -8.461\nC 64.079 122.155 -9.442\nC 60.978 122.617 -7.260\nC 58.971 119.689 -8.620\nC 59.434 118.253 -12.100\nC 59.945 114.529 -12.740\nC 61.700 115.081 -16.070\nC 64.143 112.307 -16.980\nC 64.051 110.472 -20.309\nC 66.560 107.680 -19.713\nC 64.416 105.210 -17.772\nC 61.381 107.489 -17.525\nC 101.384 41.308 27.496\nC 100.254 43.716 24.777\nC 102.259 45.306 21.964\nC 99.984 48.318 21.481\nC 98.049 47.087 18.401\nC 96.993 50.712 17.918\nC 98.718 54.049 18.700\nC 97.280 56.974 20.664\nC 96.073 59.397 17.991\nC 92.345 59.024 18.554\nC 90.266 55.915 19.206\nC 90.787 52.172 18.772\nC 88.654 49.550 17.026\nC 85.702 47.911 18.777\nC 85.929 44.227 17.842\nC 83.968 44.266 14.579\nC 82.818 47.128 12.355\nC 79.407 48.222 11.073\nC 78.205 47.906 7.473\nC 75.275 50.235 8.160\nC 73.774 52.303 11.003\nC 76.771 53.558 12.997\nC 78.431 53.982 9.614\nC 77.108 57.521 9.214\nC 73.346 57.797 9.859\nC 73.292 59.346 13.340\nC 73.392 63.124 12.863\nC 71.902 62.174 9.526\nC 68.425 63.383 10.471\nC 67.429 63.969 6.853\nC 66.485 67.572 6.147\nC 64.966 67.631 2.659\nC 64.417 70.626 0.382\nC 63.535 71.480 -3.199\nC 67.048 72.687 -3.966\nC 68.014 69.914 -6.419\nC 64.721 70.207 -8.268\nC 64.866 74.034 -8.402\nC 68.388 73.569 -9.785\nC 67.125 71.276 -12.555\nC 64.500 73.809 -13.611\nC 67.041 76.615 -13.677\nC 69.039 74.555 -16.177\nC 66.047 74.141 -18.461\nC 65.332 77.891 -18.483\nC 68.882 79.314 -18.165\nC 71.513 76.626 -18.973\nC 74.429 78.951 -18.258\nC 73.142 80.589 -15.082\nC 73.943 79.594 -11.543\nC 72.257 80.472 -8.244\nC 73.796 81.382 -4.927\nC 73.020 79.429 -1.760\nC 71.142 82.372 -0.228\nC 69.096 82.641 -3.437\nC 68.400 78.924 -3.436\nC 67.122 79.184 0.156\nC 64.746 81.965 -0.988\nC 63.537 79.552 -3.692\nC 63.098 76.710 -1.208\nC 61.013 79.066 1.018\nC 59.015 80.074 -2.075\nC 58.089 76.572 -3.110\nC 57.255 75.624 0.494\nC 55.076 78.723 0.849\nC 53.088 78.132 -2.327\nC 52.694 74.455 -1.492\nC 51.204 75.383 1.903\nC 48.870 78.038 0.477\nC 47.606 75.802 -2.300\nC 47.260 72.764 -0.038\nC 45.570 74.847 2.655\nC 43.099 76.264 0.135\nC 42.465 72.746 -1.244\nC 41.887 71.514 2.282\nC 39.251 74.168 3.072\nC 37.559 73.582 -0.286\nC 37.140 69.861 0.407\nC 35.980 70.534 3.965\nC 33.447 73.110 2.771\nC 32.049 70.518 0.388\nC 32.060 67.715 2.953\nC 34.623 65.685 1.012\nC 37.353 63.727 2.715\nC 39.499 63.635 -0.429\nC 41.770 66.257 -1.999\nC 41.823 65.483 -5.706\nC 43.327 67.340 -8.674\nC 40.009 69.210 -8.965\nC 40.547 70.845 -5.519\nC 44.126 71.680 -6.443\nC 42.872 73.297 -9.643\nC 40.194 75.378 -7.935\nC 42.660 76.324 -5.158\nC 45.089 77.490 -7.852\nC 42.387 79.626 -9.483\nC 41.562 81.241 -6.116\nC 45.187 81.831 -5.111\nC 47.008 82.868 -8.240\nC 46.605 86.173 -10.168\nC 45.025 86.023 -13.630\nC 47.643 84.945 -16.169\nC 49.682 83.017 -13.641\nC 46.580 80.939 -12.837\nC 45.790 80.184 -16.499\nC 49.283 78.822 -17.187\nC 49.456 77.029 -13.840\nC 46.149 75.354 -14.673\nC 47.391 74.500 -18.192\nC 50.563 72.946 -16.764\nC 48.698 71.012 -14.086\nC 46.174 69.631 -16.540\nC 48.998 68.620 -18.885\nC 50.936 66.714 -16.234\nC 47.836 64.815 -15.108\nC 46.956 63.899 -18.707\nC 50.480 62.738 -19.533\nC 50.706 60.873 -16.213\nC 47.362 59.236 -16.981\nC 48.161 58.152 -20.541\nC 51.333 56.771 -18.961\nC 52.226 53.084 -18.567\n" } ], "options": [ { "label": "A", "value": "2.61", "unit": "nm" }, { "label": "B", "value": "3.57", "unit": "nm" }, { "label": "C", "value": "3.90", "unit": "nm" }, { "label": "D", "value": "20.44", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-GUIN-1KX5", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists one point per residue of the nucleosome core particle (PDB 1KX5). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.25 nm⁻¹?", "scope": "约简表示：每残基一个点（蛋白 Cα、DNA P）；晶体结构 1.94 Å；组蛋白尾部位置取沉积模型。", "inputs": [ { "name": "1KX5-residue-points.xyz", "format": "xyz", "unit": "angstrom", "text": "1266\n1KX5 nucleosome core particle NCP147: one point per residue (protein CA as C, nucleic-acid P as P), deposited model, angstrom\nP 17.935 138.346 27.497\nP 12.194 138.674 23.960\nP 9.330 136.107 18.600\nP 9.076 132.205 13.158\nP 11.200 126.881 9.610\nP 13.677 120.623 11.069\nP 18.209 117.049 14.993\nP 17.951 113.954 20.920\nP 15.753 112.014 26.487\nP 10.559 109.373 29.505\nP 4.210 108.368 31.043\nP -0.372 105.022 27.943\nP -3.192 101.954 23.260\nP -3.527 97.844 17.906\nP -0.724 94.668 12.685\nP 3.843 90.660 11.284\nP 10.307 88.952 10.935\nP 13.793 86.969 16.563\nP 13.246 84.984 23.007\nP 10.039 80.600 26.758\nP 5.881 76.416 28.940\nP 3.810 69.356 27.548\nP 2.284 64.471 23.186\nP 5.545 60.444 19.592\nP 10.108 58.020 15.543\nP 15.564 57.619 12.510\nP 22.165 58.948 11.216\nP 26.763 63.131 14.504\nP 28.251 65.213 20.755\nP 30.327 62.765 26.471\nP 30.936 57.776 30.916\nP 32.329 51.887 33.053\nP 33.861 45.651 31.658\nP 39.546 42.861 28.655\nP 43.447 42.160 23.258\nP 48.132 44.862 19.258\nP 50.947 50.291 16.429\nP 53.192 56.302 16.900\nP 53.235 62.765 19.536\nP 56.548 64.975 24.811\nP 58.795 64.234 31.228\nP 63.954 61.488 34.367\nP 70.452 59.670 33.687\nP 75.855 59.208 29.902\nP 79.245 60.789 24.818\nP 80.342 62.623 18.390\nP 79.484 67.978 14.621\nP 75.640 73.682 13.426\nP 74.055 79.121 16.577\nP 74.191 83.259 21.870\nP 77.476 85.981 27.067\nP 83.139 88.371 28.911\nP 89.827 88.849 28.114\nP 94.583 90.589 23.712\nP 96.920 94.881 21.271\nP 96.756 96.475 14.286\nP 93.842 100.404 9.983\nP 88.424 102.415 7.040\nP 81.450 102.119 7.509\nP 77.085 105.172 11.513\nP 75.201 108.405 17.429\nP 76.357 114.010 20.618\nP 78.656 120.439 20.712\nP 80.189 125.771 17.282\nP 79.968 129.831 12.048\nP 76.796 131.709 6.735\nP 72.567 130.841 1.860\nP 68.935 126.404 -1.958\nP 63.227 123.325 -0.790\nP 58.581 121.112 3.466\nP 54.734 122.415 9.007\nP 50.881 127.528 10.949\nP 49.306 134.005 11.761\nP 46.776 138.935 8.220\nP 43.498 140.834 2.779\nP 40.540 140.162 -3.320\nP 37.044 136.824 -7.601\nP 35.805 131.129 -11.469\nP 33.170 125.398 -9.787\nP 33.743 120.311 -4.952\nP 28.994 118.938 -0.186\nP 24.643 120.987 4.826\nP 18.547 123.802 5.522\nP 12.713 125.087 2.515\nP 8.537 124.069 -2.259\nP 5.823 121.992 -8.051\nP 5.657 116.671 -11.802\nP 7.193 110.580 -13.184\nP 11.954 105.883 -12.556\nP 14.662 101.259 -8.624\nP 14.742 99.337 -1.972\nP 10.369 97.565 2.845\nP 4.681 94.855 4.393\nP 0.149 90.416 3.178\nP -1.553 85.219 -0.520\nP -1.788 81.453 -5.672\nP 1.147 77.199 -9.892\nP 5.764 75.656 -14.808\nP 12.052 74.040 -14.554\nP 18.493 76.064 -12.857\nP 21.730 74.203 -7.453\nP 21.821 72.729 -0.663\nP 20.465 67.009 2.725\nP 17.087 61.211 4.367\nP 17.911 54.809 2.579\nP 20.231 49.755 -1.349\nP 23.118 47.720 -7.011\nP 28.967 47.538 -9.683\nP 34.718 49.987 -12.343\nP 39.133 55.477 -11.797\nP 42.909 57.267 -6.379\nP 44.460 57.292 0.065\nP 44.643 53.275 5.833\nP 47.440 48.011 8.078\nP 52.589 43.965 6.890\nP 57.107 40.040 3.769\nP 61.688 40.786 -0.992\nP 65.447 43.810 -5.698\nP 66.611 49.335 -8.938\nP 66.729 56.060 -9.031\nP 67.122 61.788 -6.244\nP 67.216 66.162 -0.847\nP 70.970 66.784 4.818\nP 76.388 65.035 8.419\nP 82.500 64.542 8.158\nP 88.511 63.884 5.300\nP 92.098 65.513 -0.178\nP 93.123 68.992 -5.444\nP 91.307 72.323 -11.213\nP 86.548 76.222 -13.912\nP 82.748 81.387 -13.970\nP 78.709 86.450 -11.327\nP 79.759 91.216 -7.072\nP 82.788 93.799 -1.560\nP 88.449 97.586 -1.610\nP 93.318 100.860 -4.636\nP 96.915 103.472 -9.241\nP 96.664 106.634 -15.054\nP 92.426 109.787 -19.244\nP 86.258 109.894 -22.564\nP 80.264 112.279 -21.017\nP 75.173 113.389 -16.960\nP 73.159 116.302 -11.420\nP 74.015 121.040 -6.913\nP 76.052 127.427 -6.192\nP 80.445 132.642 -6.101\nP 81.440 128.440 -23.556\nP 86.794 128.127 -20.487\nP 89.110 124.979 -15.065\nP 89.296 123.670 -8.209\nP 86.311 119.601 -3.877\nP 82.653 113.729 -3.989\nP 77.772 110.009 -7.046\nP 77.124 105.656 -11.821\nP 79.002 102.047 -16.842\nP 83.459 99.033 -20.898\nP 88.961 95.575 -21.580\nP 93.830 92.970 -17.879\nP 96.393 89.955 -12.737\nP 96.121 86.642 -7.064\nP 93.517 85.541 -0.729\nP 88.113 83.468 1.987\nP 80.986 83.498 1.851\nP 77.456 79.891 -2.604\nP 77.347 75.823 -8.305\nP 79.899 70.978 -11.464\nP 82.745 65.046 -12.385\nP 83.963 59.375 -9.614\nP 84.531 55.180 -4.391\nP 81.823 52.679 0.934\nP 77.004 52.043 5.223\nP 71.013 52.391 7.686\nP 65.181 55.985 8.972\nP 61.406 59.416 4.584\nP 59.607 60.402 -1.690\nP 57.412 57.055 -6.733\nP 56.185 51.495 -10.328\nP 54.287 45.078 -10.744\nP 50.550 40.106 -7.939\nP 45.810 38.195 -3.862\nP 41.030 39.816 0.063\nP 37.311 44.136 3.800\nP 35.700 50.498 5.301\nP 34.258 56.377 3.338\nP 34.915 61.924 -0.775\nP 31.589 63.249 -6.360\nP 29.076 61.318 -12.598\nP 23.494 58.097 -14.815\nP 17.114 57.274 -13.359\nP 11.757 58.781 -9.607\nP 8.893 62.168 -4.865\nP 9.018 65.415 1.318\nP 9.973 71.978 2.309\nP 14.594 77.076 2.486\nP 16.751 81.426 -1.836\nP 17.204 84.153 -7.888\nP 14.015 85.921 -13.723\nP 8.365 88.767 -15.030\nP 2.225 90.974 -14.689\nP -1.928 94.445 -12.272\nP -3.486 99.349 -8.358\nP -2.890 103.255 -3.272\nP 0.758 106.690 0.766\nP 6.590 108.002 3.668\nP 13.461 106.527 3.087\nP 17.668 107.965 -1.948\nP 19.383 109.474 -8.374\nP 18.318 113.821 -13.129\nP 18.587 120.572 -14.119\nP 18.102 126.787 -12.179\nP 17.921 131.948 -7.951\nP 21.450 134.574 -3.039\nP 25.771 134.218 1.979\nP 29.192 130.331 6.598\nP 34.396 126.421 6.115\nP 38.511 122.557 2.550\nP 42.132 122.127 -3.401\nP 45.955 125.795 -7.296\nP 49.733 131.221 -8.143\nP 53.006 136.290 -5.798\nP 56.259 139.424 -1.039\nP 59.209 139.550 4.825\nP 62.078 137.013 9.955\nP 62.091 132.184 15.023\nP 63.843 125.864 14.990\nP 62.873 119.915 11.433\nP 67.398 116.865 7.003\nP 72.115 117.058 1.968\nP 78.482 118.805 0.865\nP 84.415 119.965 3.546\nP 88.299 119.613 9.057\nP 90.775 118.158 14.826\nP 89.370 114.444 20.318\nP 87.226 108.849 22.836\nP 81.249 105.033 23.234\nP 79.362 99.406 20.164\nP 78.744 96.593 13.773\nP 82.705 92.829 9.830\nP 88.059 89.051 9.236\nP 91.813 84.740 11.155\nP 93.441 80.651 15.436\nP 91.750 76.964 20.547\nP 89.961 75.479 26.964\nP 83.981 74.699 31.079\nP 77.516 74.424 30.683\nP 71.432 76.475 28.274\nP 67.982 73.961 23.446\nP 67.933 71.497 16.860\nP 69.162 65.163 14.886\nP 70.437 58.372 15.448\nP 69.272 53.106 19.031\nP 67.527 49.435 24.426\nP 63.137 49.294 29.571\nP 57.485 50.853 32.240\nP 51.862 54.393 33.555\nP 48.067 59.793 31.628\nP 44.766 60.672 25.656\nP 43.295 59.424 19.431\nP 41.796 54.668 14.938\nP 38.284 49.105 14.200\nP 33.365 45.581 16.132\nP 27.998 43.956 19.495\nP 23.307 46.250 23.849\nP 20.263 50.741 27.568\nP 19.737 57.356 29.920\nP 21.031 63.646 28.606\nP 21.462 68.553 24.595\nP 21.875 71.805 18.463\nP 18.364 71.482 12.639\nP 12.693 70.125 9.480\nP 6.214 70.247 9.752\nP 0.187 70.697 12.350\nP -3.069 74.578 16.557\nP -3.621 79.585 20.898\nP -1.353 83.621 25.802\nP 4.426 87.096 28.629\nP 9.123 91.511 27.521\nP 13.789 95.307 24.021\nP 13.504 99.112 18.720\nP 10.897 100.679 12.409\nP 5.998 105.188 11.095\nP 2.179 109.996 13.143\nP -1.582 113.567 17.008\nP -0.720 118.379 21.310\nP 3.011 121.415 26.361\nP 9.017 122.013 29.513\nP 15.760 122.112 28.225\nP 21.007 121.663 23.983\nP 23.682 123.030 18.115\nP 23.654 126.912 12.659\nP 22.367 133.131 10.351\nP 19.312 139.004 9.454\nC 106.912 133.801 -29.864\nC 109.230 133.643 -26.850\nC 109.524 131.074 -24.045\nC 108.946 133.453 -21.150\nC 105.457 134.098 -19.767\nC 105.430 130.611 -18.300\nC 109.020 129.421 -17.896\nC 106.945 127.390 -15.475\nC 109.583 124.661 -15.235\nC 108.552 121.287 -16.660\nC 106.963 119.496 -13.711\nC 106.647 119.961 -9.956\nC 103.588 120.999 -8.000\nC 105.766 122.349 -5.205\nC 104.923 125.951 -4.308\nC 108.041 126.995 -2.317\nC 109.881 126.619 -5.630\nC 113.558 126.590 -6.606\nC 114.986 128.245 -3.470\nC 114.696 127.139 0.165\nC 111.398 126.515 1.961\nC 109.456 123.278 1.472\nC 105.917 123.600 2.831\nC 102.787 121.646 1.905\nC 101.474 124.514 -0.221\nC 99.897 123.909 -3.628\nC 96.864 126.039 -4.507\nC 94.641 126.499 -1.457\nC 95.496 128.135 1.866\nC 99.091 127.670 3.103\nC 98.128 130.109 5.856\nC 95.572 129.565 8.626\nC 92.130 131.131 8.350\nC 89.923 131.293 5.264\nC 89.501 129.497 1.943\nC 87.644 131.466 -0.802\nC 84.260 129.756 -1.223\nC 84.907 126.021 -0.687\nC 82.715 123.557 -2.555\nC 79.203 122.811 -1.289\nC 76.405 120.741 -2.797\nC 72.951 122.276 -2.331\nC 70.605 120.956 0.405\nC 68.865 117.965 -1.147\nC 71.537 117.043 -3.674\nC 73.315 114.672 -1.311\nC 70.038 113.349 0.138\nC 69.068 112.375 -3.448\nC 72.482 110.780 -3.992\nC 71.957 108.686 -0.815\nC 68.469 107.582 -1.874\nC 69.969 106.328 -5.157\nC 72.892 104.630 -3.384\nC 70.712 102.796 -0.867\nC 67.972 101.805 -3.286\nC 70.611 100.112 -5.376\nC 72.122 98.053 -2.545\nC 70.691 95.364 -0.273\nC 73.010 95.448 2.744\nC 71.458 95.785 6.186\nC 71.488 99.422 7.325\nC 71.341 99.164 11.123\nC 74.610 98.104 12.851\nC 74.708 94.423 13.794\nC 75.824 94.565 17.440\nC 73.522 97.376 18.535\nC 70.644 95.486 16.893\nC 71.574 92.208 18.520\nC 71.601 93.958 21.905\nC 68.147 95.403 21.374\nC 66.746 92.001 20.408\nC 68.244 90.233 23.454\nC 66.960 92.966 25.756\nC 63.415 92.732 24.395\nC 63.413 88.917 24.570\nC 64.678 88.950 28.194\nC 61.334 90.592 29.065\nC 59.464 87.484 27.913\nC 61.866 84.737 28.987\nC 65.187 85.085 30.796\nC 68.400 83.300 29.918\nC 67.638 82.723 26.270\nC 70.239 82.058 23.632\nC 69.730 82.950 19.937\nC 70.883 81.181 16.814\nC 72.869 83.753 14.791\nC 70.390 83.341 11.900\nC 67.466 84.097 14.298\nC 68.916 87.505 14.950\nC 69.630 88.012 11.244\nC 66.059 86.980 10.332\nC 64.745 89.553 12.810\nC 67.001 92.244 11.363\nC 66.059 91.452 7.746\nC 62.360 91.566 8.728\nC 62.704 94.730 10.842\nC 64.578 96.647 8.186\nC 62.191 95.596 5.410\nC 59.303 96.685 7.648\nC 60.838 100.086 8.375\nC 61.838 100.791 4.810\nC 58.305 99.989 3.540\nC 56.846 102.124 6.346\nC 59.077 105.037 5.291\nC 57.784 104.691 1.725\nC 54.187 105.041 3.061\nC 55.200 107.839 5.458\nC 56.748 109.652 2.444\nC 53.496 109.377 0.474\nC 51.686 110.922 3.496\nC 54.140 113.863 3.646\nC 53.779 114.507 -0.061\nC 50.000 114.255 0.297\nC 50.230 117.204 2.683\nC 52.355 119.116 0.140\nC 55.547 118.610 2.145\nC 58.826 116.905 1.292\nC 59.826 116.476 4.925\nC 58.502 113.431 6.763\nC 57.112 114.073 10.218\nC 55.808 111.897 13.089\nC 52.215 112.641 12.030\nC 53.038 111.040 8.658\nC 54.307 107.864 10.302\nC 51.218 107.898 12.556\nC 48.809 108.339 9.668\nC 50.433 105.502 7.728\nC 50.297 103.136 10.703\nC 46.669 104.022 11.442\nC 45.598 103.317 7.841\nC 47.603 100.101 7.797\nC 45.667 98.972 10.855\nC 48.759 98.930 13.060\nC 47.546 101.783 15.260\nC 43.926 101.353 14.287\nC 90.043 119.832 32.931\nC 86.851 121.146 31.364\nC 88.330 122.502 28.142\nC 86.633 123.237 24.839\nC 82.956 123.245 23.950\nC 83.267 121.259 20.748\nC 86.443 121.052 18.696\nC 90.019 119.790 18.931\nC 91.584 119.459 22.378\nC 90.646 116.589 24.676\nC 87.762 115.831 27.017\nC 85.588 118.213 25.010\nC 82.034 117.292 24.012\nC 81.560 113.790 22.662\nC 83.770 111.754 24.977\nC 81.984 108.753 26.501\nC 83.649 105.417 27.229\nC 81.614 102.328 28.092\nC 79.717 99.750 26.098\nC 76.202 98.936 27.212\nC 75.398 96.706 30.149\nC 72.391 99.027 30.493\nC 72.716 102.147 28.312\nC 71.733 102.980 24.716\nC 70.228 99.779 23.310\nC 67.077 101.159 21.649\nC 69.084 104.371 21.685\nC 71.715 102.344 19.909\nC 69.632 102.384 16.724\nC 71.274 105.586 15.579\nC 69.997 108.654 13.805\nC 72.315 107.749 10.891\nC 70.984 104.202 10.571\nC 67.389 105.539 10.605\nC 68.294 108.119 7.963\nC 69.741 105.318 5.825\nC 66.564 103.243 6.209\nC 64.540 106.302 5.203\nC 66.762 106.862 2.133\nC 66.198 103.313 0.965\nC 62.506 104.147 1.525\nC 62.869 107.144 -0.854\nC 62.771 109.878 1.790\nC 64.606 113.155 0.982\nC 64.047 115.287 4.086\nC 63.544 114.240 7.687\nC 62.045 115.990 10.709\nC 64.152 116.017 13.852\nC 61.384 114.205 15.703\nC 61.350 111.229 13.304\nC 64.209 109.465 15.037\nC 62.519 108.932 18.366\nC 59.287 108.116 16.611\nC 61.044 105.440 14.561\nC 62.650 103.891 17.641\nC 59.228 103.610 19.259\nC 57.769 101.929 16.197\nC 60.723 99.590 15.830\nC 60.485 98.577 19.484\nC 56.767 97.705 19.054\nC 57.514 95.660 15.944\nC 60.248 93.671 17.717\nC 58.219 93.208 20.886\nC 55.439 91.727 18.749\nC 57.575 89.437 16.683\nC 59.878 88.376 19.545\nC 56.954 87.679 21.865\nC 55.597 85.095 19.413\nC 58.999 83.646 18.572\nC 59.705 83.102 22.273\nC 56.249 81.495 22.612\nC 57.302 78.967 19.978\nC 60.691 78.522 21.731\nC 59.046 77.735 25.061\nC 56.477 75.416 23.525\nC 59.378 73.434 22.098\nC 60.933 73.299 25.553\nC 64.034 75.017 24.109\nC 66.298 77.630 25.628\nC 67.522 78.825 22.229\nC 65.457 81.046 19.867\nC 65.846 79.574 16.393\nC 65.526 81.164 12.985\nC 62.427 78.960 12.456\nC 60.820 80.353 15.647\nC 61.312 83.799 14.092\nC 60.089 82.667 10.633\nC 56.914 81.187 12.165\nC 56.320 84.274 14.298\nC 56.740 86.530 11.242\nC 54.394 84.426 9.141\nC 51.547 84.507 11.660\nC 51.956 88.312 11.906\nC 51.456 88.525 8.119\nC 55.121 89.228 7.404\nC 56.332 86.013 5.728\nC 60.103 86.098 5.327\nC 61.946 83.978 2.750\nC 65.562 82.932 3.119\nC 65.723 81.448 6.592\nC 64.050 78.040 6.436\nC 67.153 75.878 6.261\nC 40.565 42.872 34.404\nC 39.740 40.282 31.762\nC 36.505 41.143 29.965\nC 34.098 38.821 31.764\nC 31.308 41.004 33.132\nC 30.887 44.254 35.064\nC 28.289 45.866 37.308\nC 27.490 49.196 38.916\nC 27.789 52.779 37.707\nC 29.711 55.415 39.632\nC 32.011 56.844 36.981\nC 29.074 58.499 35.247\nC 26.946 56.939 32.496\nC 24.884 60.101 32.775\nC 27.899 62.330 33.386\nC 29.043 64.360 30.397\nC 32.666 65.348 29.980\nC 31.335 68.908 30.166\nC 29.902 68.330 33.676\nC 33.113 66.533 34.556\nC 35.162 69.589 33.484\nC 32.727 72.058 35.107\nC 31.698 73.512 31.752\nC 28.593 74.723 29.962\nC 30.063 74.374 26.449\nC 30.053 70.811 24.975\nC 33.309 68.920 25.394\nC 32.060 65.987 23.342\nC 31.147 68.184 20.360\nC 34.385 70.139 20.514\nC 36.315 66.813 20.536\nC 34.412 65.602 17.473\nC 34.871 68.867 15.592\nC 38.640 68.808 16.345\nC 38.800 65.290 14.885\nC 36.610 66.164 11.881\nC 38.724 69.183 10.913\nC 41.987 67.406 10.115\nC 44.106 69.389 12.497\nC 46.302 66.447 13.569\nC 46.329 62.677 13.409\nC 45.493 62.526 17.123\nC 43.597 64.702 19.628\nC 44.290 64.204 23.316\nC 41.434 64.020 25.841\nC 42.348 67.329 27.454\nC 42.427 69.360 24.229\nC 38.655 69.631 23.718\nC 38.211 70.369 27.411\nC 40.675 73.235 27.316\nC 39.262 74.528 24.035\nC 35.610 74.357 25.208\nC 36.581 76.240 28.421\nC 38.264 78.988 26.324\nC 35.294 79.335 23.941\nC 32.943 79.474 26.906\nC 35.094 82.120 28.558\nC 35.210 84.355 25.453\nC 31.480 83.932 24.967\nC 30.886 85.065 28.565\nC 33.109 88.123 28.048\nC 31.354 89.314 24.915\nC 27.904 88.637 26.349\nC 28.740 90.468 29.581\nC 29.797 93.608 27.681\nC 26.974 93.258 25.106\nC 24.276 92.951 27.763\nC 25.780 96.096 29.286\nC 25.441 97.899 25.918\nC 21.802 96.751 25.627\nC 21.113 98.023 29.178\nC 22.865 101.349 28.391\nC 20.498 101.710 25.397\nC 17.492 100.775 27.564\nC 16.942 97.436 25.836\nC 16.564 93.978 27.306\nC 17.296 92.034 24.154\nC 20.824 91.904 22.733\nC 20.901 92.688 18.997\nC 23.925 92.912 16.590\nC 24.367 96.568 17.385\nC 25.065 95.762 21.069\nC 27.619 93.113 20.127\nC 29.389 95.660 17.879\nC 29.319 98.341 20.589\nC 30.709 95.750 23.084\nC 33.501 94.716 20.783\nC 34.597 98.047 19.427\nC 34.593 99.787 22.801\nC 36.771 97.012 24.288\nC 40.457 97.223 23.401\nC 41.169 93.499 23.485\nC 38.001 92.193 21.782\nC 38.440 94.913 19.101\nC 41.912 93.561 18.373\nC 40.784 89.913 18.408\nC 38.023 90.868 15.955\nC 40.028 93.478 14.030\nC 39.318 91.972 10.617\nC 35.792 90.841 11.326\nC 32.572 92.570 10.319\nC 29.522 92.128 12.533\nC 26.504 92.418 10.240\nC 23.992 95.135 11.229\nC 26.486 96.392 13.741\nC 26.979 99.917 12.443\nC 29.980 101.872 13.756\nC 30.897 103.719 16.963\nC 29.778 107.398 17.089\nC 32.933 109.339 16.332\nC 33.372 112.739 14.725\nC 36.893 114.078 14.180\nC 37.487 117.210 16.311\nC 38.436 119.500 13.477\nC 35.027 118.986 11.890\nC 33.022 120.487 14.766\nC 31.950 124.103 14.453\nC 33.281 126.979 16.588\nC 34.996 130.347 16.996\nC 31.307 131.239 16.870\nC 32.157 131.068 13.169\nC 32.495 134.789 12.488\nC 35.784 135.584 10.728\nC 38.201 137.771 12.701\nC 37.201 141.241 11.511\nC 33.456 140.571 11.446\nC 32.898 138.857 8.093\nC 32.947 135.356 6.589\nC 12.119 46.937 21.698\nC 14.616 47.078 18.833\nC 15.702 49.753 16.355\nC 18.851 48.591 14.558\nC 20.195 47.392 12.235\nC 19.094 48.857 8.896\nC 17.631 50.149 6.641\nC 15.661 53.350 7.289\nC 18.740 55.255 8.528\nC 17.667 58.648 7.254\nC 13.944 57.945 7.082\nC 10.914 60.245 7.057\nC 8.588 60.859 4.118\nC 8.637 58.044 1.571\nC 6.066 58.636 -1.175\nC 3.168 59.156 1.242\nC 1.634 56.598 3.632\nC 0.923 58.487 6.859\nC -1.069 57.579 9.973\nC -1.651 60.741 12.007\nC 0.087 64.102 12.441\nC 1.651 65.669 9.352\nC 5.383 66.127 9.920\nC 9.056 65.393 9.220\nC 9.442 65.928 5.459\nC 12.242 63.538 4.456\nC 14.497 64.362 7.397\nC 16.597 67.495 7.003\nC 20.262 66.882 7.771\nC 20.895 68.466 11.156\nC 22.689 71.803 11.269\nC 24.265 72.096 14.698\nC 25.074 75.380 16.452\nC 26.370 76.732 19.725\nC 23.118 78.567 20.371\nC 21.886 76.565 23.388\nC 25.273 76.955 25.059\nC 25.577 80.627 24.197\nC 22.081 80.987 25.708\nC 23.154 79.145 28.895\nC 26.095 81.487 29.355\nC 24.021 84.575 28.653\nC 21.642 83.615 31.509\nC 24.606 83.241 33.871\nC 25.874 86.685 33.176\nC 22.676 88.611 32.460\nC 19.738 86.601 33.876\nC 17.008 88.885 32.526\nC 18.556 89.702 29.153\nC 17.528 88.014 25.953\nC 19.245 87.853 22.530\nC 17.762 88.193 19.020\nC 18.251 85.435 16.459\nC 20.506 87.723 14.358\nC 22.709 88.407 17.393\nC 22.693 84.677 18.093\nC 23.831 84.053 14.469\nC 26.667 86.544 15.121\nC 27.615 84.634 18.353\nC 27.600 81.322 16.493\nC 29.998 82.772 13.866\nC 32.205 84.138 16.638\nC 32.492 80.804 18.417\nC 33.148 78.928 15.152\nC 35.735 81.524 14.020\nC 37.705 81.378 17.300\nC 37.453 77.582 17.343\nC 38.967 77.472 13.824\nC 41.648 80.066 14.632\nC 42.784 78.307 17.799\nC 42.612 74.826 16.222\nC 44.533 75.995 13.136\nC 47.248 77.584 15.283\nC 47.434 74.363 17.408\nC 47.665 72.264 14.214\nC 50.611 74.366 12.939\nC 52.257 74.208 16.355\nC 52.010 70.410 16.392\nC 53.393 70.125 12.831\nC 56.237 72.569 13.515\nC 57.243 70.298 16.390\nC 56.720 67.072 14.471\nC 53.984 65.909 16.843\nC 50.921 64.078 15.625\nC 48.821 64.816 18.705\nC 47.133 68.082 19.604\nC 47.047 68.167 23.390\nC 45.791 70.800 25.795\nC 49.347 72.077 25.690\nC 49.078 72.976 21.970\nC 45.682 74.556 22.673\nC 47.210 76.617 25.484\nC 50.081 77.875 23.356\nC 47.708 78.592 20.415\nC 45.611 80.631 22.874\nC 48.646 82.646 23.973\nC 49.571 83.314 20.345\nC 46.063 84.253 19.270\nC 44.548 86.206 22.138\nC 45.521 89.663 23.271\nC 46.980 90.157 26.759\nC 44.326 89.961 29.465\nC 42.030 87.782 27.413\nC 44.717 85.167 26.880\nC 45.539 85.308 30.601\nC 41.988 84.635 31.746\nC 41.404 82.114 28.918\nC 44.540 80.133 29.914\nC 43.381 80.166 33.575\nC 39.891 78.838 32.701\nC 41.296 76.244 30.290\nC 43.802 74.990 32.861\nC 41.225 74.918 35.607\nC 38.897 72.908 33.402\nC 41.503 70.291 32.434\nC 42.661 69.904 36.025\nC 39.021 69.355 37.150\nC 38.307 66.989 34.294\nC 41.322 64.850 35.202\nC 40.436 64.919 38.916\nC 37.435 62.703 38.242\nC 37.187 58.886 38.127\nC 21.763 182.961 27.355\nC 19.422 185.326 25.504\nC 17.498 186.310 28.646\nC 14.159 185.758 26.897\nC 11.954 182.646 26.915\nC 11.870 179.747 24.451\nC 13.185 176.539 26.059\nC 14.858 175.616 22.766\nC 18.589 175.312 23.511\nC 20.097 171.982 24.574\nC 17.532 169.336 25.607\nC 17.364 167.479 22.302\nC 17.059 170.888 20.683\nC 20.276 172.589 19.538\nC 21.269 169.935 17.013\nC 21.301 166.131 16.874\nC 23.046 163.613 19.127\nC 19.916 161.572 19.831\nC 17.682 159.619 17.413\nC 19.773 156.466 17.802\nC 20.020 152.765 16.996\nC 19.530 150.561 13.960\nC 16.463 151.126 11.784\nC 15.141 147.759 10.587\nC 15.588 143.971 10.525\nC 13.316 142.563 13.236\nC 10.662 140.311 11.708\nC 10.363 142.036 8.335\nC 9.323 145.687 8.598\nC 9.867 146.307 4.852\nC 11.325 149.815 4.990\nC 14.730 148.450 4.115\nC 17.424 147.508 6.595\nC 17.980 143.770 6.885\nC 17.232 141.763 3.725\nC 14.696 138.898 3.966\nC 14.147 135.907 6.291\nC 13.555 132.225 5.242\nC 15.342 129.923 7.748\nC 18.587 128.196 6.718\nC 21.031 126.113 8.732\nC 24.626 127.010 7.936\nC 26.717 124.880 5.522\nC 28.023 121.986 7.570\nC 25.384 122.008 10.296\nC 23.104 119.494 8.564\nC 26.106 117.446 7.403\nC 27.126 117.091 11.092\nC 23.534 116.249 11.964\nC 23.600 113.457 9.333\nC 26.942 112.049 10.650\nC 25.366 111.748 14.119\nC 22.248 110.213 12.696\nC 23.963 107.599 10.586\nC 26.599 106.700 13.154\nC 23.807 105.868 15.613\nC 21.950 103.604 13.203\nC 22.793 100.325 11.509\nC 20.446 100.056 8.542\nC 21.979 99.507 5.102\nC 22.464 102.782 3.228\nC 22.408 101.677 -0.410\nC 18.931 100.847 -1.795\nC 18.369 97.076 -1.918\nC 17.100 96.390 -5.423\nC 19.640 98.680 -7.150\nC 22.438 96.903 -5.209\nC 20.983 93.544 -6.172\nC 21.084 94.421 -9.897\nC 24.714 95.505 -9.646\nC 25.570 92.170 -8.002\nC 23.684 90.259 -10.682\nC 25.286 92.274 -13.501\nC 28.805 91.727 -12.229\nC 28.243 88.052 -11.516\nC 26.658 87.579 -14.906\nC 29.792 88.927 -16.532\nC 31.784 86.210 -14.747\nC 29.353 83.330 -15.311\nC 25.994 83.246 -17.072\nC 22.893 81.540 -15.671\nC 23.572 82.065 -11.953\nC 20.874 82.282 -9.313\nC 21.451 83.833 -5.828\nC 20.201 82.900 -2.407\nC 18.710 86.167 -1.111\nC 20.965 85.981 2.002\nC 24.011 85.775 -0.429\nC 23.054 89.164 -1.769\nC 22.452 90.591 1.728\nC 25.887 89.211 2.795\nC 27.538 90.988 -0.137\nC 25.691 94.205 0.702\nC 26.610 94.070 4.416\nC 30.274 93.451 3.523\nC 30.315 96.092 0.796\nC 28.868 98.777 2.989\nC 31.150 97.995 5.926\nC 34.092 98.114 3.494\nC 33.047 101.505 2.096\nC 32.277 103.051 5.449\nC 35.694 102.001 6.841\nC 37.390 103.300 3.690\nC 35.614 106.657 4.062\nC 36.928 106.808 7.635\nC 40.541 106.342 6.326\nC 39.901 108.770 3.437\nC 38.644 111.410 5.911\nC 41.878 111.005 7.943\nC 43.770 111.656 4.707\nC 41.772 114.830 3.863\nC 42.338 116.060 7.418\nC 46.024 115.263 7.182\nC 46.196 117.665 4.219\nC 44.386 120.380 6.223\nC 41.082 119.884 4.447\nC 37.628 118.847 5.627\nC 36.580 117.855 2.079\nC 37.420 114.355 0.871\nC 38.718 114.115 -2.679\nC 39.670 111.224 -5.030\nC 43.356 111.570 -4.034\nC 42.464 110.900 -0.395\nC 40.699 107.667 -1.374\nC 43.697 106.753 -3.555\nC 46.207 107.406 -0.761\nC 44.215 105.290 1.760\nC 43.899 102.386 -0.700\nC 47.595 102.577 -1.496\nC 48.646 102.539 2.193\nC 46.201 99.666 2.806\nC 47.941 97.685 0.071\nC 44.820 97.528 -2.092\nC 46.587 99.495 -4.801\nC 50.372 99.640 -4.420\nC 5.323 72.575 -10.772\nC 8.363 70.626 -11.930\nC 7.912 70.839 -15.695\nC 9.739 72.942 -18.272\nC 13.183 72.158 -19.672\nC 16.290 73.712 -18.155\nC 19.698 72.607 -19.369\nC 20.856 76.110 -20.258\nC 19.141 77.299 -17.095\nC 15.437 78.124 -17.257\nC 12.766 78.777 -19.862\nC 9.312 78.028 -21.240\nC 8.086 78.711 -24.763\nC 4.593 80.146 -24.702\nC 6.093 83.494 -23.724\nC 6.919 83.243 -20.027\nC 10.635 83.596 -19.270\nC 12.157 86.955 -18.326\nC 15.660 88.415 -17.947\nC 16.257 91.762 -19.612\nC 19.793 92.916 -20.326\nC 21.602 94.259 -17.285\nC 23.749 97.308 -17.865\nC 24.942 100.457 -16.085\nC 23.695 99.286 -12.685\nC 26.716 100.879 -10.962\nC 24.714 104.119 -11.389\nC 22.209 102.544 -9.003\nC 24.799 103.357 -6.340\nC 23.523 106.968 -6.081\nC 25.051 110.221 -4.894\nC 22.672 110.257 -1.855\nC 23.623 106.684 -0.989\nC 27.360 107.413 -1.181\nC 26.849 110.589 0.843\nC 25.097 108.462 3.517\nC 27.961 105.924 3.595\nC 30.475 108.794 3.860\nC 28.411 110.293 6.759\nC 28.463 106.996 8.696\nC 32.219 107.109 7.916\nC 32.292 110.538 9.639\nC 32.796 112.642 6.510\nC 31.432 116.159 6.589\nC 32.248 117.529 3.116\nC 32.614 115.700 -0.185\nC 34.170 116.748 -3.486\nC 32.088 116.272 -6.619\nC 34.464 113.704 -8.097\nC 34.093 111.396 -5.083\nC 30.962 109.721 -6.382\nC 32.399 108.214 -9.538\nC 35.586 107.322 -7.664\nC 33.525 105.455 -5.035\nC 31.572 103.564 -7.694\nC 34.881 102.480 -9.258\nC 36.216 101.265 -5.879\nC 32.994 99.413 -5.078\nC 33.003 97.747 -8.481\nC 36.499 96.413 -7.875\nC 35.524 95.281 -4.386\nC 32.431 93.475 -5.688\nC 34.188 91.937 -8.701\nC 36.789 90.433 -6.386\nC 34.431 88.930 -3.826\nC 31.928 87.731 -6.405\nC 34.728 86.171 -8.514\nC 35.793 83.996 -5.555\nC 32.199 83.275 -4.456\nC 31.292 82.032 -7.904\nC 34.468 79.943 -8.016\nC 33.256 78.223 -4.815\nC 29.767 77.845 -6.384\nC 31.127 76.252 -9.579\nC 33.509 73.956 -7.709\nC 30.518 72.620 -5.811\nC 28.702 72.079 -9.124\nC 25.915 74.422 -8.108\nC 24.161 77.062 -10.201\nC 23.089 79.098 -7.137\nC 25.476 81.339 -5.192\nC 24.947 80.679 -1.496\nC 25.473 82.958 1.454\nC 28.191 80.462 2.415\nC 29.993 80.931 -0.930\nC 30.088 84.692 -0.138\nC 31.191 84.166 3.499\nC 34.084 81.908 2.415\nC 35.066 84.318 -0.325\nC 35.036 87.181 2.158\nC 37.079 85.208 4.635\nC 39.753 84.324 2.122\nC 40.134 87.972 1.273\nC 40.549 88.848 4.929\nC 37.047 90.423 5.231\nC 35.489 87.891 7.654\nC 31.767 88.400 8.014\nC 29.661 87.192 10.929\nC 25.905 86.768 10.759\nC 25.462 84.678 7.636\nC 26.499 81.214 8.619\nC 29.801 79.436 9.015\nC 55.406 35.422 -23.442\nC 52.481 35.056 -21.060\nC 52.905 35.388 -17.299\nC 49.923 37.621 -16.581\nC 49.139 40.971 -14.957\nC 52.723 42.022 -15.756\nC 53.445 41.746 -12.042\nC 56.786 40.081 -12.673\nC 59.938 41.217 -14.480\nC 61.334 44.711 -13.890\nC 59.757 44.480 -10.435\nC 62.023 47.426 -9.621\nC 61.002 51.087 -9.445\nC 60.361 51.185 -13.182\nC 59.523 54.832 -13.784\nC 59.153 57.508 -11.123\nC 55.785 59.229 -11.012\nC 57.511 62.493 -11.888\nC 58.944 60.918 -15.035\nC 55.525 59.577 -16.014\nC 54.065 63.061 -15.496\nC 56.850 64.632 -17.523\nC 57.958 66.593 -14.468\nC 61.195 67.560 -12.798\nC 59.497 68.197 -9.434\nC 59.098 65.137 -7.101\nC 55.562 63.845 -7.329\nC 56.078 61.204 -4.633\nC 57.463 63.717 -2.168\nC 54.530 66.060 -2.925\nC 52.164 63.131 -2.335\nC 53.821 62.361 0.990\nC 53.799 65.995 2.080\nC 50.090 66.328 1.285\nC 49.398 63.219 3.345\nC 51.502 64.308 6.329\nC 50.161 67.835 6.194\nC 46.716 66.822 7.470\nC 44.993 68.619 4.642\nC 42.449 65.837 4.203\nC 41.698 62.229 5.163\nC 42.591 61.050 1.669\nC 44.681 62.361 -1.229\nC 43.840 61.308 -4.784\nC 46.623 60.142 -7.104\nC 46.355 63.026 -9.549\nC 46.524 65.722 -6.822\nC 50.285 65.523 -6.190\nC 50.903 65.442 -9.947\nC 48.798 68.543 -10.616\nC 50.387 70.320 -7.649\nC 53.955 69.310 -8.482\nC 53.388 70.686 -11.980\nC 52.143 74.005 -10.617\nC 55.085 74.300 -8.226\nC 57.529 73.540 -11.057\nC 55.821 76.043 -13.384\nC 55.964 78.838 -10.814\nC 59.587 78.086 -10.061\nC 60.368 78.276 -13.787\nC 58.550 81.608 -14.125\nC 60.532 83.229 -11.334\nC 63.868 81.682 -12.323\nC 63.339 82.843 -15.913\nC 62.748 86.401 -14.714\nC 65.519 86.402 -12.085\nC 67.933 84.981 -14.648\nC 66.978 87.826 -16.998\nC 67.632 90.246 -14.136\nC 71.047 88.733 -13.394\nC 71.820 89.039 -17.092\nC 70.751 92.725 -17.140\nC 73.075 93.368 -14.221\nC 76.036 91.720 -15.963\nC 75.953 88.614 -13.767\nC 75.673 84.894 -14.457\nC 74.717 83.880 -10.911\nC 71.239 84.638 -9.522\nC 71.390 86.199 -6.022\nC 68.480 87.388 -3.791\nC 68.592 90.842 -5.419\nC 67.730 89.307 -8.796\nC 64.792 87.389 -7.343\nC 63.519 90.585 -5.759\nC 63.948 92.548 -8.994\nC 62.143 89.784 -10.907\nC 59.177 89.595 -8.541\nC 58.702 93.270 -7.927\nC 58.885 94.242 -11.609\nC 56.310 91.571 -12.422\nC 52.752 92.663 -11.664\nC 51.415 89.152 -10.990\nC 54.392 87.748 -9.054\nC 54.444 90.929 -7.062\nC 50.800 90.373 -6.096\nC 51.264 86.685 -5.307\nC 54.235 87.642 -3.075\nC 52.612 90.871 -1.901\nC 53.029 89.954 1.744\nC 56.407 88.243 1.406\nC 59.889 89.621 2.228\nC 62.816 88.350 0.178\nC 65.845 88.613 2.476\nC 68.779 90.636 1.049\nC 66.454 91.696 -1.730\nC 66.558 95.464 -1.317\nC 63.883 97.603 -3.048\nC 63.231 98.845 -6.596\nC 64.824 102.176 -7.526\nC 61.990 104.699 -7.188\nC 62.120 108.398 -6.301\nC 58.866 110.343 -6.059\nC 58.876 112.952 -8.856\nC 58.198 115.891 -6.542\nC 61.506 115.221 -4.815\nC 63.618 115.643 -7.976\nC 65.699 118.830 -8.461\nC 64.079 122.155 -9.442\nC 60.978 122.617 -7.260\nC 58.971 119.689 -8.620\nC 59.434 118.253 -12.100\nC 59.945 114.529 -12.740\nC 61.700 115.081 -16.070\nC 64.143 112.307 -16.980\nC 64.051 110.472 -20.309\nC 66.560 107.680 -19.713\nC 64.416 105.210 -17.772\nC 61.381 107.489 -17.525\nC 101.384 41.308 27.496\nC 100.254 43.716 24.777\nC 102.259 45.306 21.964\nC 99.984 48.318 21.481\nC 98.049 47.087 18.401\nC 96.993 50.712 17.918\nC 98.718 54.049 18.700\nC 97.280 56.974 20.664\nC 96.073 59.397 17.991\nC 92.345 59.024 18.554\nC 90.266 55.915 19.206\nC 90.787 52.172 18.772\nC 88.654 49.550 17.026\nC 85.702 47.911 18.777\nC 85.929 44.227 17.842\nC 83.968 44.266 14.579\nC 82.818 47.128 12.355\nC 79.407 48.222 11.073\nC 78.205 47.906 7.473\nC 75.275 50.235 8.160\nC 73.774 52.303 11.003\nC 76.771 53.558 12.997\nC 78.431 53.982 9.614\nC 77.108 57.521 9.214\nC 73.346 57.797 9.859\nC 73.292 59.346 13.340\nC 73.392 63.124 12.863\nC 71.902 62.174 9.526\nC 68.425 63.383 10.471\nC 67.429 63.969 6.853\nC 66.485 67.572 6.147\nC 64.966 67.631 2.659\nC 64.417 70.626 0.382\nC 63.535 71.480 -3.199\nC 67.048 72.687 -3.966\nC 68.014 69.914 -6.419\nC 64.721 70.207 -8.268\nC 64.866 74.034 -8.402\nC 68.388 73.569 -9.785\nC 67.125 71.276 -12.555\nC 64.500 73.809 -13.611\nC 67.041 76.615 -13.677\nC 69.039 74.555 -16.177\nC 66.047 74.141 -18.461\nC 65.332 77.891 -18.483\nC 68.882 79.314 -18.165\nC 71.513 76.626 -18.973\nC 74.429 78.951 -18.258\nC 73.142 80.589 -15.082\nC 73.943 79.594 -11.543\nC 72.257 80.472 -8.244\nC 73.796 81.382 -4.927\nC 73.020 79.429 -1.760\nC 71.142 82.372 -0.228\nC 69.096 82.641 -3.437\nC 68.400 78.924 -3.436\nC 67.122 79.184 0.156\nC 64.746 81.965 -0.988\nC 63.537 79.552 -3.692\nC 63.098 76.710 -1.208\nC 61.013 79.066 1.018\nC 59.015 80.074 -2.075\nC 58.089 76.572 -3.110\nC 57.255 75.624 0.494\nC 55.076 78.723 0.849\nC 53.088 78.132 -2.327\nC 52.694 74.455 -1.492\nC 51.204 75.383 1.903\nC 48.870 78.038 0.477\nC 47.606 75.802 -2.300\nC 47.260 72.764 -0.038\nC 45.570 74.847 2.655\nC 43.099 76.264 0.135\nC 42.465 72.746 -1.244\nC 41.887 71.514 2.282\nC 39.251 74.168 3.072\nC 37.559 73.582 -0.286\nC 37.140 69.861 0.407\nC 35.980 70.534 3.965\nC 33.447 73.110 2.771\nC 32.049 70.518 0.388\nC 32.060 67.715 2.953\nC 34.623 65.685 1.012\nC 37.353 63.727 2.715\nC 39.499 63.635 -0.429\nC 41.770 66.257 -1.999\nC 41.823 65.483 -5.706\nC 43.327 67.340 -8.674\nC 40.009 69.210 -8.965\nC 40.547 70.845 -5.519\nC 44.126 71.680 -6.443\nC 42.872 73.297 -9.643\nC 40.194 75.378 -7.935\nC 42.660 76.324 -5.158\nC 45.089 77.490 -7.852\nC 42.387 79.626 -9.483\nC 41.562 81.241 -6.116\nC 45.187 81.831 -5.111\nC 47.008 82.868 -8.240\nC 46.605 86.173 -10.168\nC 45.025 86.023 -13.630\nC 47.643 84.945 -16.169\nC 49.682 83.017 -13.641\nC 46.580 80.939 -12.837\nC 45.790 80.184 -16.499\nC 49.283 78.822 -17.187\nC 49.456 77.029 -13.840\nC 46.149 75.354 -14.673\nC 47.391 74.500 -18.192\nC 50.563 72.946 -16.764\nC 48.698 71.012 -14.086\nC 46.174 69.631 -16.540\nC 48.998 68.620 -18.885\nC 50.936 66.714 -16.234\nC 47.836 64.815 -15.108\nC 46.956 63.899 -18.707\nC 50.480 62.738 -19.533\nC 50.706 60.873 -16.213\nC 47.362 59.236 -16.981\nC 48.161 58.152 -20.541\nC 51.333 56.771 -18.961\nC 52.226 53.084 -18.567\n" } ], "options": [ { "label": "A", "value": "0.387", "unit": "" }, { "label": "B", "value": "0.728", "unit": "" }, { "label": "C", "value": "0.854", "unit": "" }, { "label": "D", "value": "0.868", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-1A34", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco mosaic virus capsid: the deposited copy of PDB 1A34 expanded with its 60 icosahedral operators (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：衣壳蛋白 Cα × 60 个沉积的二十面体操作；RNA 未包含。", "inputs": [ { "name": "1A34-capsid-CA.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1A34-capsid-CA.xyz", "sha256": "7b54ce07230e83764053971e3fb1d2f7280bc00b28b0d2af09cb6f23dab35ab0", "chars": 212598 } ], "options": [ { "label": "A", "value": "9.48", "unit": "nm" }, { "label": "B", "value": "17.30", "unit": "nm" }, { "label": "C", "value": "18.95", "unit": "nm" }, { "label": "D", "value": "28.60", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-1A34", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco mosaic virus capsid: the deposited copy of PDB 1A34 expanded with its 60 icosahedral operators (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：衣壳蛋白 Cα × 60 个沉积的二十面体操作；RNA 未包含。", "inputs": [ { "name": "1A34-capsid-CA.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1A34-capsid-CA.xyz", "sha256": "7b54ce07230e83764053971e3fb1d2f7280bc00b28b0d2af09cb6f23dab35ab0", "chars": 212598 } ], "options": [ { "label": "A", "value": "7.34", "unit": "nm" }, { "label": "B", "value": "9.48", "unit": "nm" }, { "label": "C", "value": "18.95", "unit": "nm" }, { "label": "D", "value": "28.60", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-GUIN-1A34", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists the capsid-protein Cα atoms (60 copies) of the satellite tobacco mosaic virus capsid (PDB 1A34). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.14 nm⁻¹?", "scope": "约简表示：衣壳蛋白 Cα × 60 个沉积的二十面体操作；RNA 未包含。", "inputs": [ { "name": "1A34-capsid-CA.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1A34-capsid-CA.xyz", "sha256": "7b54ce07230e83764053971e3fb1d2f7280bc00b28b0d2af09cb6f23dab35ab0", "chars": 212598 } ], "options": [ { "label": "A", "value": "0.348", "unit": "" }, { "label": "B", "value": "0.703", "unit": "" }, { "label": "C", "value": "0.839", "unit": "" }, { "label": "D", "value": "0.889", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-CAPS-1A34", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of each capsid-protein copy of the satellite tobacco mosaic virus capsid (PDB 1A34), generated with the 60 deposited icosahedral operators; columns are component, copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the total number of capsomers (pentamers plus hexamers) in the shell formed by CP?", "scope": "约简表示：衣壳蛋白 Cα × 60 个沉积的二十面体操作；RNA 未包含。", "inputs": [ { "name": "1A34-subunit-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1A34 STMV capsid: CA centroid of each of the 60 capsid-protein copies; columns: component copy x y z (angstrom)\nCP 01 34.979 54.486 27.863\nCP 02 56.868 40.957 7.555\nCP 03 47.202 46.931 -23.194\nCP 04 19.340 64.151 -21.889\nCP 05 11.785 68.820 9.665\nCP 06 7.555 56.868 40.957\nCP 07 -23.194 47.202 46.931\nCP 08 -21.889 19.340 64.151\nCP 09 9.665 11.785 68.820\nCP 10 27.863 34.979 54.486\nCP 11 -23.194 -47.202 -46.931\nCP 12 -21.889 -19.340 -64.151\nCP 13 9.665 -11.785 -68.820\nCP 14 27.863 -34.979 -54.486\nCP 15 7.555 -56.868 -40.957\nCP 16 -19.340 -64.151 -21.889\nCP 17 -11.785 -68.820 9.665\nCP 18 -34.979 -54.486 27.863\nCP 19 -56.868 -40.957 7.555\nCP 20 -47.202 -46.931 -23.194\nCP 21 64.151 -21.889 19.340\nCP 22 68.820 9.665 11.785\nCP 23 54.486 27.863 34.979\nCP 24 40.957 7.555 56.868\nCP 25 46.931 -23.194 47.202\nCP 26 47.202 -46.931 23.194\nCP 27 19.340 -64.151 21.889\nCP 28 11.785 -68.820 -9.665\nCP 29 34.979 -54.486 -27.863\nCP 30 56.868 -40.957 -7.555\nCP 31 -56.868 40.957 -7.555\nCP 32 -47.202 46.931 23.194\nCP 33 -19.340 64.151 21.889\nCP 34 -11.785 68.820 -9.665\nCP 35 -34.979 54.486 -27.863\nCP 36 -54.486 27.863 -34.979\nCP 37 -40.957 7.555 -56.868\nCP 38 -46.931 -23.194 -47.202\nCP 39 -64.151 -21.889 -19.340\nCP 40 -68.820 9.665 -11.785\nCP 41 46.931 23.194 -47.202\nCP 42 64.151 21.889 -19.340\nCP 43 68.820 -9.665 -11.785\nCP 44 54.486 -27.863 -34.979\nCP 45 40.957 -7.555 -56.868\nCP 46 21.889 19.340 -64.151\nCP 47 -9.665 11.785 -68.820\nCP 48 -27.863 34.979 -54.486\nCP 49 -7.555 56.868 -40.957\nCP 50 23.194 47.202 -46.931\nCP 51 -27.863 -34.979 54.486\nCP 52 -7.555 -56.868 40.957\nCP 53 23.194 -47.202 46.931\nCP 54 21.889 -19.340 64.151\nCP 55 -9.665 -11.785 68.820\nCP 56 -40.957 -7.555 56.868\nCP 57 -46.931 23.194 47.202\nCP 58 -64.151 21.889 19.340\nCP 59 -68.820 -9.665 11.785\nCP 60 -54.486 -27.863 34.979\n" } ], "options": [ { "label": "A", "value": "0", "unit": "" }, { "label": "B", "value": "10", "unit": "" }, { "label": "C", "value": "12", "unit": "" }, { "label": "D", "value": "60", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-6CGR", "family": "assembly_extent", "ability": "perception", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Select all points labelled VP5. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "inputs": [ { "name": "6CGR-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/6CGR-chain-centroids.txt", "sha256": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33", "chars": 108192 } ], "options": [ { "label": "A", "value": "56.86", "unit": "nm" }, { "label": "B", "value": "113.70", "unit": "nm" }, { "label": "C", "value": "125.17", "unit": "nm" }, { "label": "D", "value": "188.01", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-6CGR", "family": "assembly_rg", "ability": "perception", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Select all points labelled VP5. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "inputs": [ { "name": "6CGR-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/6CGR-chain-centroids.txt", "sha256": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33", "chars": 108192 } ], "options": [ { "label": "A", "value": "31.02", "unit": "nm" }, { "label": "B", "value": "53.74", "unit": "nm" }, { "label": "C", "value": "125.17", "unit": "nm" }, { "label": "D", "value": "188.01", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-T-6CGR", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the triangulation number T of the icosahedral shell formed by VP5?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "inputs": [ { "name": "6CGR-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/6CGR-chain-centroids.txt", "sha256": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33", "chars": 108192 } ], "options": [ { "label": "A", "value": "13", "unit": "" }, { "label": "B", "value": "16", "unit": "" }, { "label": "C", "value": "19", "unit": "" }, { "label": "D", "value": "21", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-CAPS-6CGR", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the total number of capsomers (pentamers plus hexamers) in the shell formed by VP5?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "inputs": [ { "name": "6CGR-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/6CGR-chain-centroids.txt", "sha256": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33", "chars": 108192 } ], "options": [ { "label": "A", "value": "150", "unit": "" }, { "label": "B", "value": "160", "unit": "" }, { "label": "C", "value": "162", "unit": "" }, { "label": "D", "value": "192", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-HEX-6CGR", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the number of hexameric capsomers (hexons) in the shell formed by VP5?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "inputs": [ { "name": "6CGR-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/6CGR-chain-centroids.txt", "sha256": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33", "chars": 108192 } ], "options": [ { "label": "A", "value": "150", "unit": "" }, { "label": "B", "value": "160", "unit": "" }, { "label": "C", "value": "162", "unit": "" }, { "label": "D", "value": "900", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-7ARQ", "family": "assembly_extent", "ability": "perception", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "inputs": [ { "name": "7ARQ-nucleotide-points.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/7ARQ-nucleotide-points.txt", "sha256": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89", "chars": 107707 } ], "options": [ { "label": "A", "value": "17.65", "unit": "nm" }, { "label": "B", "value": "29.62", "unit": "nm" }, { "label": "C", "value": "33.87", "unit": "nm" }, { "label": "D", "value": "41.47", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-7ARQ", "family": "assembly_rg", "ability": "perception", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "inputs": [ { "name": "7ARQ-nucleotide-points.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/7ARQ-nucleotide-points.txt", "sha256": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89", "chars": 107707 } ], "options": [ { "label": "A", "value": "6.59", "unit": "nm" }, { "label": "B", "value": "8.70", "unit": "nm" }, { "label": "C", "value": "9.39", "unit": "nm" }, { "label": "D", "value": "41.47", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-7ARQ-SCAF", "family": "assembly_extent", "ability": "perception", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all points labelled scaffold. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "inputs": [ { "name": "7ARQ-nucleotide-points.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/7ARQ-nucleotide-points.txt", "sha256": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89", "chars": 107707 } ], "options": [ { "label": "A", "value": "11.91", "unit": "nm" }, { "label": "B", "value": "23.81", "unit": "nm" }, { "label": "C", "value": "28.58", "unit": "nm" }, { "label": "D", "value": "32.42", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-7ARQ-SCAF", "family": "assembly_rg", "ability": "perception", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all points labelled scaffold. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "inputs": [ { "name": "7ARQ-nucleotide-points.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/7ARQ-nucleotide-points.txt", "sha256": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89", "chars": 107707 } ], "options": [ { "label": "A", "value": "6.44", "unit": "nm" }, { "label": "B", "value": "8.56", "unit": "nm" }, { "label": "C", "value": "9.22", "unit": "nm" }, { "label": "D", "value": "40.59", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-GUIN-7ARQ", "family": "guinier_intensity", "ability": "inference", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.12 nm⁻¹?", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "inputs": [ { "name": "7ARQ-nucleotide-points.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/7ARQ-nucleotide-points.txt", "sha256": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89", "chars": 107707 } ], "options": [ { "label": "A", "value": "0.252", "unit": "" }, { "label": "B", "value": "0.281", "unit": "" }, { "label": "C", "value": "0.655", "unit": "" }, { "label": "D", "value": "0.812", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DEB-7ARQ-018", "family": "debye_intensity", "ability": "inference", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.180 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "inputs": [ { "name": "7ARQ-nucleotide-points.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/7ARQ-nucleotide-points.txt", "sha256": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89", "chars": 107707 } ], "options": [ { "label": "A", "value": "0.418", "unit": "" }, { "label": "B", "value": "0.551", "unit": "" }, { "label": "C", "value": "0.626", "unit": "" }, { "label": "D", "value": "0.646", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DEB-7ARQ-030", "family": "debye_intensity", "ability": "inference", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.300 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "inputs": [ { "name": "7ARQ-nucleotide-points.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/7ARQ-nucleotide-points.txt", "sha256": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89", "chars": 107707 } ], "options": [ { "label": "A", "value": "0.000", "unit": "" }, { "label": "B", "value": "0.137", "unit": "" }, { "label": "C", "value": "0.272", "unit": "" }, { "label": "D", "value": "0.371", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-7ARQ-050", "family": "scattering_q_design", "ability": "design", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "inputs": [ { "name": "7ARQ-nucleotide-points.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/7ARQ-nucleotide-points.txt", "sha256": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89", "chars": 107707 } ], "options": [ { "label": "A", "value": "0.025", "unit": "nm^-1" }, { "label": "B", "value": "0.089", "unit": "nm^-1" }, { "label": "C", "value": "0.150", "unit": "nm^-1" }, { "label": "D", "value": "0.159", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-7ARQ-030", "family": "scattering_q_design", "ability": "design", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.30. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.30? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "inputs": [ { "name": "7ARQ-nucleotide-points.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/7ARQ-nucleotide-points.txt", "sha256": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89", "chars": 107707 } ], "options": [ { "label": "A", "value": "0.217", "unit": "nm^-1" }, { "label": "B", "value": "0.250", "unit": "nm^-1" }, { "label": "C", "value": "0.289", "unit": "nm^-1" }, { "label": "D", "value": "0.344", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-7ARQ-SCAF-020", "family": "scattering_q_design", "ability": "design", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all points labelled scaffold. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.20. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.20? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "inputs": [ { "name": "7ARQ-nucleotide-points.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/7ARQ-nucleotide-points.txt", "sha256": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89", "chars": 107707 } ], "options": [ { "label": "A", "value": "0.224", "unit": "nm^-1" }, { "label": "B", "value": "0.262", "unit": "nm^-1" }, { "label": "C", "value": "0.341", "unit": "nm^-1" }, { "label": "D", "value": "0.417", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DEB-6CGR", "family": "debye_intensity", "ability": "inference", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Select all points labelled VP5. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.035 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "inputs": [ { "name": "6CGR-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/6CGR-chain-centroids.txt", "sha256": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33", "chars": 108192 } ], "options": [ { "label": "A", "value": "0.029", "unit": "" }, { "label": "B", "value": "0.066", "unit": "" }, { "label": "C", "value": "0.257", "unit": "" }, { "label": "D", "value": "0.308", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-6CGR", "family": "scattering_q_design", "ability": "design", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Select all points labelled VP5. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "inputs": [ { "name": "6CGR-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/6CGR-chain-centroids.txt", "sha256": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33", "chars": 108192 } ], "options": [ { "label": "A", "value": "0.0041", "unit": "nm^-1" }, { "label": "B", "value": "0.0155", "unit": "nm^-1" }, { "label": "C", "value": "0.0259", "unit": "nm^-1" }, { "label": "D", "value": "0.0465", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SL-SHELL-X", "family": "superlattice_shell", "ability": "perception", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. For the particle nearest the centroid of all particles, how many particles form its nearest-neighbour shell, and at what centre-to-centre distance? Distances are rounded to 0.01 nm.", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "inputs": [ { "name": "Au-FCC-X-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (X-linker), nanometres\nAu 12.847380 -0.299070 -83.444804\nAu -9.428681 41.727890 -72.787796\nAu -9.116806 13.587162 -72.638921\nAu -8.804932 -14.553566 -72.490047\nAu -8.493058 -42.694294 -72.341172\nAu 29.905357 42.195845 -66.733502\nAu 30.217232 14.055117 -66.584627\nAu 30.529106 -14.085611 -66.435753\nAu 30.840980 -42.226339 -66.286878\nAu -31.080992 27.473393 -61.833038\nAu -30.769118 -0.667335 -61.684163\nAu -30.457244 -28.808063 -61.535289\nAu 7.941171 56.082076 -55.927619\nAu 8.253046 27.941348 -55.778744\nAu 8.564920 -0.199380 -55.629870\nAu 8.876794 -28.340108 -55.480995\nAu 9.188668 -56.480836 -55.332121\nAu -53.045178 41.359624 -51.027155\nAu -52.733304 13.218896 -50.878280\nAu -52.421430 -14.921832 -50.729406\nAu -52.109556 -43.062560 -50.580531\nAu 47.587084 28.409303 -49.724450\nAu 47.898958 0.268575 -49.575576\nAu 48.210832 -27.872153 -49.426701\nAu -14.023015 69.968307 -45.121736\nAu -13.711140 41.827579 -44.972861\nAu -13.399266 13.686851 -44.823986\nAu -13.087392 -14.453876 -44.675112\nAu -12.775518 -42.594604 -44.526237\nAu -12.463644 -70.735332 -44.377363\nAu -74.385616 -1.035600 -39.923523\nAu 25.311023 70.436263 -39.067442\nAu 25.622898 42.295535 -38.918567\nAu 25.934772 14.154807 -38.769693\nAu 26.246646 -13.985921 -38.620818\nAu 26.558520 -42.126649 -38.471944\nAu 26.870394 -70.267377 -38.323069\nAu -35.675326 55.713811 -34.166978\nAu -35.363452 27.573083 -34.018103\nAu -35.051578 -0.567645 -33.869229\nAu -34.739704 -28.708373 -33.720354\nAu -34.427830 -56.849101 -33.571480\nAu 64.956936 42.763490 -32.864273\nAu 65.268810 14.622762 -32.715399\nAu 65.580684 -13.517966 -32.566524\nAu 65.892558 -41.658694 -32.417650\nAu 3.658712 56.181766 -28.112684\nAu 3.970586 28.041038 -27.963809\nAu 4.282460 -0.099690 -27.814935\nAu 4.594334 -28.240418 -27.666060\nAu 4.906208 -56.381146 -27.517186\nAu -57.327638 41.459314 -23.212220\nAu -57.015764 13.318586 -23.063345\nAu -56.703890 -14.822142 -22.914471\nAu -56.392016 -42.962870 -22.765596\nAu 42.992750 56.649721 -22.058390\nAu 43.304624 28.508993 -21.909516\nAu 43.616498 0.368265 -21.760641\nAu 43.928372 -27.772463 -21.611766\nAu 44.240246 -55.913191 -21.462892\nAu -18.305474 70.067997 -17.306801\nAu -17.993600 41.927269 -17.157926\nAu -17.681726 13.786541 -17.009052\nAu -17.369852 -14.354187 -16.860177\nAu -17.057978 -42.494915 -16.711303\nAu -16.746104 -70.635642 -16.562428\nAu 82.950536 0.836220 -15.706347\nAu -78.979950 27.204818 -12.257462\nAu -78.668076 -0.935910 -12.108588\nAu -78.356202 -29.076638 -11.959713\nAu 21.028564 70.535953 -11.252507\nAu 21.340438 42.395225 -11.103632\nAu 21.652312 14.254497 -10.954758\nAu 21.964186 -13.886231 -10.805883\nAu 22.276060 -42.026959 -10.657009\nAu 22.587934 -70.167687 -10.508134\nAu -39.957786 55.813501 -6.352043\nAu -39.645912 27.672773 -6.203168\nAu -39.334038 -0.467955 -6.054294\nAu -39.022164 -28.608683 -5.905419\nAu -38.710290 -56.749411 -5.756545\nAu 60.674476 42.863180 -5.049338\nAu 60.986350 14.722452 -4.900464\nAu 61.298224 -13.418276 -4.751589\nAu 61.610098 -41.559004 -4.602715\nAu -0.935622 84.422184 -0.446624\nAu -0.623748 56.281456 -0.297749\nAu -0.311874 28.140728 -0.148875\nAu 0.000000 0.000000 0.000000\nAu 0.311874 -28.140728 0.148875\nAu 0.623748 -56.281456 0.297749\nAu 0.935622 -84.422184 0.446624\nAu -61.610098 41.559004 4.602715\nAu -61.298224 13.418276 4.751589\nAu -60.986350 -14.722452 4.900464\nAu -60.674476 -42.863180 5.049338\nAu 38.710290 56.749411 5.756545\nAu 39.022164 28.608683 5.905419\nAu 39.334038 0.467955 6.054294\nAu 39.645912 -27.672773 6.203168\nAu 39.957786 -55.813501 6.352043\nAu -22.587934 70.167687 10.508134\nAu -22.276060 42.026959 10.657009\nAu -21.964186 13.886231 10.805883\nAu -21.652312 -14.254497 10.954758\nAu -21.340438 -42.395225 11.103632\nAu -21.028564 -70.535953 11.252507\nAu 78.356202 29.076638 11.959713\nAu 78.668076 0.935910 12.108588\nAu 78.979950 -27.204818 12.257462\nAu -82.950536 -0.836220 15.706347\nAu 16.746104 70.635642 16.562428\nAu 17.057978 42.494915 16.711303\nAu 17.369852 14.354187 16.860177\nAu 17.681726 -13.786541 17.009052\nAu 17.993600 -41.927269 17.157926\nAu 18.305474 -70.067997 17.306801\nAu -44.240246 55.913191 21.462892\nAu -43.928372 27.772463 21.611766\nAu -43.616498 -0.368265 21.760641\nAu -43.304624 -28.508993 21.909516\nAu -42.992750 -56.649721 22.058390\nAu 56.392016 42.962870 22.765596\nAu 56.703890 14.822142 22.914471\nAu 57.015764 -13.318586 23.063345\nAu 57.327638 -41.459314 23.212220\nAu -4.906208 56.381146 27.517186\nAu -4.594334 28.240418 27.666060\nAu -4.282460 0.099690 27.814935\nAu -3.970586 -28.041038 27.963809\nAu -3.658712 -56.181766 28.112684\nAu -65.892558 41.658694 32.417650\nAu -65.580684 13.517966 32.566524\nAu -65.268810 -14.622762 32.715399\nAu -64.956936 -42.763490 32.864273\nAu 34.427830 56.849101 33.571480\nAu 34.739704 28.708373 33.720354\nAu 35.051578 0.567645 33.869229\nAu 35.363452 -27.573083 34.018103\nAu 35.675326 -55.713811 34.166978\nAu -26.870394 70.267377 38.323069\nAu -26.558520 42.126649 38.471944\nAu -26.246646 13.985921 38.620818\nAu -25.934772 -14.154807 38.769693\nAu -25.622898 -42.295535 38.918567\nAu -25.311023 -70.436263 39.067442\nAu 74.385616 1.035600 39.923523\nAu 12.463644 70.735332 44.377363\nAu 12.775518 42.594604 44.526237\nAu 13.087392 14.453876 44.675112\nAu 13.399266 -13.686851 44.823986\nAu 13.711140 -41.827579 44.972861\nAu 14.023015 -69.968307 45.121736\nAu -48.210832 27.872153 49.426701\nAu -47.898958 -0.268575 49.575576\nAu -47.587084 -28.409303 49.724450\nAu 52.109556 43.062560 50.580531\nAu 52.421430 14.921832 50.729406\nAu 52.733304 -13.218896 50.878280\nAu 53.045178 -41.359624 51.027155\nAu -9.188668 56.480836 55.332121\nAu -8.876794 28.340108 55.480995\nAu -8.564920 0.199380 55.629870\nAu -8.253046 -27.941348 55.778744\nAu -7.941171 -56.082076 55.927619\nAu 30.457244 28.808063 61.535289\nAu 30.769118 0.667335 61.684163\nAu 31.080992 -27.473393 61.833038\nAu -30.840980 42.226339 66.286878\nAu -30.529106 14.085611 66.435753\nAu -30.217232 -14.055117 66.584627\nAu -29.905357 -42.195845 66.733502\nAu 8.493058 42.694294 72.341172\nAu 8.804932 14.553566 72.490047\nAu 9.116806 -13.587162 72.638921\nAu 9.428681 -41.727890 72.787796\nAu -12.847380 0.299070 83.444804\n" } ], "options": [ { "label": "A", "value": "6 at 39.80 nm" }, { "label": "B", "value": "8 at 28.14 nm" }, { "label": "C", "value": "5 at 28.14 nm" }, { "label": "D", "value": "12 at 28.14 nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SL-EDGE-26", "family": "superlattice_metric", "ability": "perception", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. What is the edge length of the conventional cubic unit cell of this particle lattice, in nm?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "inputs": [ { "name": "Au-FCC-26-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (26-linker), nanometres\nAu -31.516436 -8.760683 -116.406463\nAu 24.823795 -49.051954 -107.694870\nAu 7.093954 -12.915774 -105.614197\nAu -10.635887 23.220407 -103.533524\nAu -28.365728 59.356587 -101.452851\nAu 45.704344 -17.070864 -94.821931\nAu 27.974503 19.065317 -92.741258\nAu -24.161665 -73.957726 -92.557921\nAu 10.244662 55.201497 -90.660585\nAu -41.891506 -37.821545 -90.477248\nAu -59.621347 -1.685365 -88.396575\nAu -77.351188 34.450815 -86.315902\nAu 84.314734 -21.225954 -84.029665\nAu 66.584893 14.910226 -81.948992\nAu 14.448725 -78.112816 -81.765655\nAu 48.855052 51.046407 -79.868319\nAu -3.281116 -41.976636 -79.684982\nAu 31.125210 87.182587 -77.787646\nAu -21.010957 -5.840455 -77.604309\nAu -38.740799 30.295725 -75.523636\nAu -56.470640 66.431905 -73.442963\nAu 53.059115 -82.267907 -70.973388\nAu 87.465441 46.891316 -69.076052\nAu 35.329274 -46.131726 -68.892716\nAu 17.599433 -9.995546 -66.812043\nAu -0.130409 26.140635 -64.731370\nAu -52.266576 -66.882408 -64.548033\nAu -17.860250 62.276815 -62.650697\nAu -69.996417 -30.746227 -62.467360\nAu -35.590091 98.412995 -60.570024\nAu -87.726259 5.389953 -60.386687\nAu 73.939664 -50.286816 -58.100449\nAu 56.209823 -14.150636 -56.019776\nAu 4.073655 -107.173678 -55.836440\nAu 38.479981 21.985544 -53.939103\nAu -13.656186 -71.037498 -53.755767\nAu 20.750140 58.121725 -51.858430\nAu -31.386027 -34.901318 -51.675094\nAu 3.020299 94.257905 -49.777758\nAu -49.115869 1.234863 -49.594421\nAu -66.845710 37.371043 -47.513748\nAu -84.575551 73.507223 -45.433075\nAu 94.820213 -18.305726 -45.227510\nAu 77.090371 17.830454 -43.146837\nAu 24.954204 -75.192588 -42.963500\nAu 59.360530 53.966634 -41.066164\nAu 7.224363 -39.056408 -40.882827\nAu 41.630689 90.102815 -38.985491\nAu -10.505479 -2.920228 -38.802154\nAu -62.641646 -95.943270 -38.618818\nAu -28.235320 33.215953 -36.721481\nAu -80.371488 -59.807090 -36.538145\nAu -45.965161 69.352133 -34.640809\nAu -98.101329 -23.670909 -34.457472\nAu -115.831170 12.465271 -32.376799\nAu 115.700761 13.675364 -32.354571\nAu 63.564594 -79.347679 -32.171234\nAu 97.970920 49.811544 -30.273898\nAu 45.834752 -43.211498 -30.090561\nAu 80.241079 85.947724 -28.193225\nAu 28.104911 -7.075318 -28.009888\nAu -24.031256 -100.098360 -27.826551\nAu 10.375070 29.060862 -25.929215\nAu -41.761098 -63.962180 -25.745878\nAu -7.354771 65.197043 -23.848542\nAu -59.490939 -27.826000 -23.665205\nAu -25.084612 101.333223 -21.767869\nAu -77.220780 8.310181 -21.584533\nAu -94.950621 44.446361 -19.503860\nAu 84.445142 -47.366589 -19.298295\nAu 66.715301 -11.230408 -17.217622\nAu 14.579134 -104.253451 -17.034285\nAu 48.985460 24.905772 -15.136949\nAu -3.150708 -68.117270 -14.953612\nAu 31.255619 61.041952 -13.056276\nAu -20.880549 -31.981090 -12.872939\nAu 13.525778 97.178133 -10.975603\nAu -38.610390 4.155090 -10.792266\nAu -56.340231 40.291271 -8.711593\nAu -108.476399 -52.731772 -8.528256\nAu -74.070072 76.427451 -6.630920\nAu 105.325691 -15.385499 -6.425356\nAu 53.189524 -108.408541 -6.242019\nAu 87.595850 20.750682 -4.344683\nAu 35.459682 -72.272361 -4.161346\nAu 69.866009 56.886862 -2.264010\nAu 17.729841 -36.136180 -2.080673\nAu 52.136168 93.023042 -0.183337\nAu 0.000000 0.000000 0.000000\nAu -52.136168 -93.023042 0.183337\nAu -17.729841 36.136180 2.080673\nAu -69.866009 -56.886862 2.264010\nAu -35.459682 72.272361 4.161346\nAu -87.595850 -20.750682 4.344683\nAu -53.189524 108.408541 6.242019\nAu -105.325691 15.385499 6.425356\nAu 74.070072 -76.427451 6.630920\nAu 108.476399 52.731772 8.528256\nAu 56.340231 -40.291271 8.711593\nAu 38.610390 -4.155090 10.792266\nAu -13.525778 -97.178133 10.975603\nAu 20.880549 31.981090 12.872939\nAu -31.255619 -61.041952 13.056276\nAu 3.150708 68.117270 14.953612\nAu -48.985460 -24.905772 15.136949\nAu -14.579134 104.253451 17.034285\nAu -66.715301 11.230408 17.217622\nAu -84.445142 47.366589 19.298295\nAu 94.950621 -44.446361 19.503860\nAu 77.220780 -8.310181 21.584533\nAu 25.084612 -101.333223 21.767869\nAu 59.490939 27.826000 23.665205\nAu 7.354771 -65.197043 23.848542\nAu 41.761098 63.962180 25.745878\nAu -10.375070 -29.060862 25.929215\nAu 24.031256 100.098360 27.826551\nAu -28.104911 7.075318 28.009888\nAu -80.241079 -85.947724 28.193225\nAu -45.834752 43.211498 30.090561\nAu -97.970920 -49.811544 30.273898\nAu -63.564594 79.347679 32.171234\nAu -115.700761 -13.675364 32.354571\nAu 115.831170 -12.465271 32.376799\nAu 98.101329 23.670909 34.457472\nAu 45.965161 -69.352133 34.640809\nAu 80.371488 59.807090 36.538145\nAu 28.235320 -33.215953 36.721481\nAu 62.641646 95.943270 38.618818\nAu 10.505479 2.920228 38.802154\nAu -41.630689 -90.102815 38.985491\nAu -7.224363 39.056408 40.882827\nAu -59.360530 -53.966634 41.066164\nAu -24.954204 75.192588 42.963500\nAu -77.090371 -17.830454 43.146837\nAu -94.820213 18.305726 45.227510\nAu 84.575551 -73.507223 45.433075\nAu 66.845710 -37.371043 47.513748\nAu 49.115869 -1.234863 49.594421\nAu -3.020299 -94.257905 49.777758\nAu 31.386027 34.901318 51.675094\nAu -20.750140 -58.121725 51.858430\nAu 13.656186 71.037498 53.755767\nAu -38.479981 -21.985544 53.939103\nAu -4.073655 107.173678 55.836440\nAu -56.209823 14.150636 56.019776\nAu -73.939664 50.286816 58.100449\nAu 87.726259 -5.389953 60.386687\nAu 35.590091 -98.412995 60.570024\nAu 69.996417 30.746227 62.467360\nAu 17.860250 -62.276815 62.650697\nAu 52.266576 66.882408 64.548033\nAu 0.130409 -26.140635 64.731370\nAu -17.599433 9.995546 66.812043\nAu -35.329274 46.131726 68.892716\nAu -87.465441 -46.891316 69.076052\nAu -53.059115 82.267907 70.973388\nAu 56.470640 -66.431905 73.442963\nAu 38.740799 -30.295725 75.523636\nAu 21.010957 5.840455 77.604309\nAu -31.125210 -87.182587 77.787646\nAu 3.281116 41.976636 79.684982\nAu -48.855052 -51.046407 79.868319\nAu -14.448725 78.112816 81.765655\nAu -66.584893 -14.910226 81.948992\nAu -84.314734 21.225954 84.029665\nAu 77.351188 -34.450815 86.315902\nAu 59.621347 1.685365 88.396575\nAu 41.891506 37.821545 90.477248\nAu -10.244662 -55.201497 90.660585\nAu 24.161665 73.957726 92.557921\nAu -27.974503 -19.065317 92.741258\nAu -45.704344 17.070864 94.821931\nAu 28.365728 -59.356587 101.452851\nAu 10.635887 -23.220407 103.533524\nAu -7.093954 12.915774 105.614197\nAu -24.823795 49.051954 107.694870\nAu 31.516436 8.760683 116.406463\n" } ], "options": [ { "label": "A", "value": "32.91", "unit": "nm" }, { "label": "B", "value": "40.31", "unit": "nm" }, { "label": "C", "value": "57.00", "unit": "nm" }, { "label": "D", "value": "69.81", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SL-EDGE-52", "family": "superlattice_metric", "ability": "perception", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. What is the edge length of the conventional cubic unit cell of this particle lattice, in nm?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "inputs": [ { "name": "Au-FCC-52-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (52-linker), nanometres\nAu 40.455306 7.080778 -157.217209\nAu -3.771172 -55.301846 -152.746536\nAu -12.765956 -1.889623 -152.655494\nAu -21.760739 51.522601 -152.564452\nAu -65.987217 -10.860023 -148.093778\nAu 83.749600 -68.079951 -121.470756\nAu 74.754817 -14.667728 -121.379714\nAu 65.760034 38.744495 -121.288672\nAu 56.765251 92.156718 -121.197630\nAu 30.528339 -77.050352 -116.909041\nAu 21.533556 -23.638128 -116.817999\nAu 12.538772 29.774095 -116.726957\nAu 3.543989 83.186318 -116.635915\nAu -22.692922 -86.020752 -112.347325\nAu -31.687706 -32.608529 -112.256283\nAu -40.682489 20.803694 -112.165241\nAu -49.677272 74.215918 -112.074199\nAu -75.914184 -94.991152 -107.785610\nAu -84.908967 -41.578929 -107.694568\nAu -93.903750 11.833294 -107.603526\nAu -102.898534 65.245517 -107.512484\nAu 109.054328 -36.416234 -85.542220\nAu 100.059545 16.995989 -85.451178\nAu 91.064762 70.408212 -85.360136\nAu 64.827850 -98.798857 -81.071546\nAu 55.833067 -45.386634 -80.980504\nAu 46.838284 8.025589 -80.889462\nAu 37.843500 61.437812 -80.798420\nAu 28.848717 114.850035 -80.707378\nAu 11.606589 -107.769258 -76.509831\nAu 2.611806 -54.357034 -76.418789\nAu -6.382978 -0.944811 -76.327747\nAu -15.377761 52.467412 -76.236705\nAu -24.372544 105.879635 -76.145663\nAu -41.614673 -116.739658 -71.948115\nAu -50.609456 -63.327435 -71.857073\nAu -59.604239 -9.915212 -71.766031\nAu -68.599023 43.497012 -71.674989\nAu -77.593806 96.909235 -71.583947\nAu -103.830717 -72.297835 -67.295358\nAu -112.825501 -18.885612 -67.204316\nAu -121.820284 34.526611 -67.113274\nAu 143.353840 -58.164740 -49.704725\nAu 134.359056 -4.752517 -49.613683\nAu 125.364273 48.659707 -49.522641\nAu 116.369490 102.071930 -49.431599\nAu 99.127362 -120.547363 -45.234052\nAu 90.132578 -67.135140 -45.143010\nAu 81.137795 -13.722917 -45.051968\nAu 72.143012 39.689306 -44.960926\nAu 63.148228 93.101530 -44.869884\nAu 54.153445 146.513753 -44.778842\nAu 45.906100 -129.517763 -40.672336\nAu 36.911317 -76.105540 -40.581294\nAu 27.916533 -22.693317 -40.490252\nAu 18.921750 30.718906 -40.399210\nAu 9.926967 84.131129 -40.308168\nAu 0.932184 137.543352 -40.217126\nAu -7.315161 -138.488164 -36.110621\nAu -16.309945 -85.075941 -36.019579\nAu -25.304728 -31.663717 -35.928537\nAu -34.299511 21.748506 -35.837495\nAu -43.294295 75.160729 -35.746453\nAu -52.289078 128.572952 -35.655411\nAu -60.536423 -147.458564 -31.548905\nAu -69.531206 -94.046341 -31.457863\nAu -78.525989 -40.634118 -31.366821\nAu -87.520773 12.778106 -31.275779\nAu -96.515556 66.190329 -31.184737\nAu -105.510339 119.602552 -31.093695\nAu -122.752468 -103.016741 -26.896148\nAu -131.747251 -49.604518 -26.805106\nAu -140.742034 3.807705 -26.714064\nAu -149.736817 57.219928 -26.623022\nAu 159.663784 26.911201 -13.685146\nAu 124.432089 -88.883646 -9.305515\nAu 115.437306 -35.471423 -9.214473\nAu 106.442523 17.940801 -9.123431\nAu 97.447740 71.353024 -9.032389\nAu 88.452956 124.765247 -8.941347\nAu 71.210828 -97.854046 -4.743799\nAu 62.216045 -44.441823 -4.652757\nAu 53.221261 8.970400 -4.561715\nAu 44.226478 62.382623 -4.470674\nAu 35.231695 115.794847 -4.379632\nAu 26.984350 -160.236670 -0.273126\nAu 17.989567 -106.824446 -0.182084\nAu 8.994783 -53.412223 -0.091042\nAu 0.000000 0.000000 0.000000\nAu -8.994783 53.412223 0.091042\nAu -17.989567 106.824446 0.182084\nAu -26.984350 160.236670 0.273126\nAu -35.231695 -115.794847 4.379632\nAu -44.226478 -62.382623 4.470674\nAu -53.221261 -8.970400 4.561715\nAu -62.216045 44.441823 4.652757\nAu -71.210828 97.854046 4.743799\nAu -88.452956 -124.765247 8.941347\nAu -97.447740 -71.353024 9.032389\nAu -106.442523 -17.940801 9.123431\nAu -115.437306 35.471423 9.214473\nAu -124.432089 88.883646 9.305515\nAu -159.663784 -26.911201 13.685146\nAu 149.736817 -57.219928 26.623022\nAu 140.742034 -3.807705 26.714064\nAu 131.747251 49.604518 26.805106\nAu 122.752468 103.016741 26.896148\nAu 105.510339 -119.602552 31.093695\nAu 96.515556 -66.190329 31.184737\nAu 87.520773 -12.778106 31.275779\nAu 78.525989 40.634118 31.366821\nAu 69.531206 94.046341 31.457863\nAu 60.536423 147.458564 31.548905\nAu 52.289078 -128.572952 35.655411\nAu 43.294295 -75.160729 35.746453\nAu 34.299511 -21.748506 35.837495\nAu 25.304728 31.663717 35.928537\nAu 16.309945 85.075941 36.019579\nAu 7.315161 138.488164 36.110621\nAu -0.932184 -137.543352 40.217126\nAu -9.926967 -84.131129 40.308168\nAu -18.921750 -30.718906 40.399210\nAu -27.916533 22.693317 40.490252\nAu -36.911317 76.105540 40.581294\nAu -45.906100 129.517763 40.672336\nAu -54.153445 -146.513753 44.778842\nAu -63.148228 -93.101530 44.869884\nAu -72.143012 -39.689306 44.960926\nAu -81.137795 13.722917 45.051968\nAu -90.132578 67.135140 45.143010\nAu -99.127362 120.547363 45.234052\nAu -116.369490 -102.071930 49.431599\nAu -125.364273 -48.659707 49.522641\nAu -134.359056 4.752517 49.613683\nAu -143.353840 58.164740 49.704725\nAu 121.820284 -34.526611 67.113274\nAu 112.825501 18.885612 67.204316\nAu 103.830717 72.297835 67.295358\nAu 77.593806 -96.909235 71.583947\nAu 68.599023 -43.497012 71.674989\nAu 59.604239 9.915212 71.766031\nAu 50.609456 63.327435 71.857073\nAu 41.614673 116.739658 71.948115\nAu 24.372544 -105.879635 76.145663\nAu 15.377761 -52.467412 76.236705\nAu 6.382978 0.944811 76.327747\nAu -2.611806 54.357034 76.418789\nAu -11.606589 107.769258 76.509831\nAu -28.848717 -114.850035 80.707378\nAu -37.843500 -61.437812 80.798420\nAu -46.838284 -8.025589 80.889462\nAu -55.833067 45.386634 80.980504\nAu -64.827850 98.798857 81.071546\nAu -91.064762 -70.408212 85.360136\nAu -100.059545 -16.995989 85.451178\nAu -109.054328 36.416234 85.542220\nAu 102.898534 -65.245517 107.512484\nAu 93.903750 -11.833294 107.603526\nAu 84.908967 41.578929 107.694568\nAu 75.914184 94.991152 107.785610\nAu 49.677272 -74.215918 112.074199\nAu 40.682489 -20.803694 112.165241\nAu 31.687706 32.608529 112.256283\nAu 22.692922 86.020752 112.347325\nAu -3.543989 -83.186318 116.635915\nAu -12.538772 -29.774095 116.726957\nAu -21.533556 23.638128 116.817999\nAu -30.528339 77.050352 116.909041\nAu -56.765251 -92.156718 121.197630\nAu -65.760034 -38.744495 121.288672\nAu -74.754817 14.667728 121.379714\nAu -83.749600 68.079951 121.470756\nAu 65.987217 10.860023 148.093778\nAu 21.760739 -51.522601 152.564452\nAu 12.765956 1.889623 152.655494\nAu 3.771172 55.301846 152.746536\nAu -40.455306 -7.080778 157.217209\n" } ], "options": [ { "label": "A", "value": "38.30", "unit": "nm" }, { "label": "B", "value": "44.23", "unit": "nm" }, { "label": "C", "value": "54.16", "unit": "nm" }, { "label": "D", "value": "76.60", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SL-D111-39", "family": "superlattice_metric", "ability": "perception", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. What is the spacing between adjacent close-packed (most densely populated) lattice planes of the particles, in nm?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "inputs": [ { "name": "Au-FCC-39-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (39-linker), nanometres\nAu -4.439877 -39.787717 -137.478544\nAu 31.780205 34.493440 -135.289860\nAu -47.740372 11.906255 -134.470157\nAu 30.609209 -11.330874 -121.990010\nAu -48.911368 -33.918059 -121.170307\nAu -12.691286 40.363098 -118.981623\nAu 29.438213 -57.155188 -108.690161\nAu -50.082364 -79.742374 -107.870458\nAu 65.658295 17.125969 -106.501477\nAu -13.862282 -5.461216 -105.681773\nAu -93.382859 -28.048402 -104.862070\nAu 22.357800 68.819941 -103.493089\nAu -57.162777 46.232756 -102.673386\nAu 28.267216 -102.979503 -95.390311\nAu 64.487298 -28.698345 -93.201627\nAu -15.033279 -51.285531 -92.381924\nAu 100.707380 45.582812 -91.012943\nAu 21.186803 22.995627 -90.193240\nAu -58.333774 0.408441 -89.373537\nAu 57.406885 97.276784 -88.004556\nAu -22.113692 74.689599 -87.184852\nAu -101.634269 52.102413 -86.365149\nAu 63.316302 -74.522659 -79.901778\nAu -16.204275 -97.109845 -79.082075\nAu 99.536384 -0.241502 -77.713094\nAu 20.015807 -22.828687 -76.893390\nAu -59.504770 -45.415873 -76.073687\nAu 56.235889 51.452470 -74.704706\nAu -23.284688 28.865284 -73.885003\nAu -102.805265 6.278099 -73.065300\nAu 12.935394 103.146442 -71.696319\nAu -66.585183 80.559256 -70.876616\nAu 98.365388 -46.065816 -64.413244\nAu 18.844811 -68.653002 -63.593541\nAu -60.675766 -91.240187 -62.773838\nAu 55.064893 5.628156 -61.404857\nAu -24.455684 -16.959030 -60.585154\nAu -103.976261 -39.546215 -59.765450\nAu 91.284975 79.909313 -59.216173\nAu 11.764398 57.322128 -58.396469\nAu -67.756179 34.734942 -57.576766\nAu -31.536097 109.016100 -55.388082\nAu 97.194392 -91.890131 -51.113395\nAu 17.673815 -114.477316 -50.293692\nAu 133.414474 -17.608973 -48.924711\nAu 53.893897 -40.196159 -48.105007\nAu -25.626680 -62.783344 -47.285304\nAu -105.147257 -85.370529 -46.465601\nAu 90.113979 34.084999 -45.916323\nAu 10.593402 11.497813 -45.096620\nAu -68.927175 -11.089372 -44.276917\nAu 46.813484 85.778971 -42.907936\nAu -32.707093 63.191785 -42.088232\nAu -112.227670 40.604600 -41.268529\nAu 3.512989 137.472943 -39.899548\nAu -76.007588 114.885757 -39.079845\nAu 52.722900 -86.020473 -34.805158\nAu -26.797676 -108.607658 -33.985455\nAu 88.942982 -11.739316 -32.616474\nAu 9.422405 -34.326501 -31.796770\nAu -70.098171 -56.913686 -30.977067\nAu 125.163064 62.541842 -30.427790\nAu 45.642487 39.954656 -29.608086\nAu -33.878090 17.367471 -28.788383\nAu -113.398666 -5.219714 -27.968680\nAu 81.862569 114.235814 -27.419402\nAu 2.341992 91.648628 -26.599699\nAu -77.178585 69.061443 -25.779996\nAu 51.551904 -131.844787 -21.505309\nAu 87.771986 -57.563630 -19.316624\nAu 8.251409 -80.150815 -18.496921\nAu -71.269168 -102.738000 -17.677218\nAu 123.992068 16.717528 -17.127940\nAu 44.471491 -5.869658 -16.308237\nAu -35.049086 -28.456843 -15.488534\nAu -114.569663 -51.044028 -14.668830\nAu 80.691573 68.411500 -14.119553\nAu 1.170996 45.824314 -13.299849\nAu -78.349581 23.237129 -12.480146\nAu 37.391078 120.105472 -11.111165\nAu -42.129499 97.518286 -10.291462\nAu -121.650076 74.931101 -9.471759\nAu 86.600990 -103.387944 -6.016775\nAu 7.080413 -125.975129 -5.197072\nAu 122.821072 -29.106787 -3.828091\nAu 43.300495 -51.693972 -3.008387\nAu -36.220082 -74.281157 -2.188684\nAu 79.520577 22.587185 -0.819703\nAu 0.000000 0.000000 0.000000\nAu -79.520577 -22.587185 0.819703\nAu 36.220082 74.281157 2.188684\nAu -43.300495 51.693972 3.008387\nAu -122.821072 29.106787 3.828091\nAu -7.080413 125.975129 5.197072\nAu -86.600990 103.387944 6.016775\nAu 121.650076 -74.931101 9.471759\nAu 42.129499 -97.518286 10.291462\nAu -37.391078 -120.105472 11.111165\nAu 78.349581 -23.237129 12.480146\nAu -1.170996 -45.824314 13.299849\nAu -80.691573 -68.411500 14.119553\nAu 114.569663 51.044028 14.668830\nAu 35.049086 28.456843 15.488534\nAu -44.471491 5.869658 16.308237\nAu -123.992068 -16.717528 17.127940\nAu 71.269168 102.738000 17.677218\nAu -8.251409 80.150815 18.496921\nAu -87.771986 57.563630 19.316624\nAu -51.551904 131.844787 21.505309\nAu 77.178585 -69.061443 25.779996\nAu -2.341992 -91.648628 26.599699\nAu -81.862569 -114.235814 27.419402\nAu 113.398666 5.219714 27.968680\nAu 33.878090 -17.367471 28.788383\nAu -45.642487 -39.954656 29.608086\nAu -125.163064 -62.541842 30.427790\nAu 70.098171 56.913686 30.977067\nAu -9.422405 34.326501 31.796770\nAu -88.942982 11.739316 32.616474\nAu 26.797676 108.607658 33.985455\nAu -52.722900 86.020473 34.805158\nAu 76.007588 -114.885757 39.079845\nAu -3.512989 -137.472943 39.899548\nAu 112.227670 -40.604600 41.268529\nAu 32.707093 -63.191785 42.088232\nAu -46.813484 -85.778971 42.907936\nAu 68.927175 11.089372 44.276917\nAu -10.593402 -11.497813 45.096620\nAu -90.113979 -34.084999 45.916323\nAu 105.147257 85.370529 46.465601\nAu 25.626680 62.783344 47.285304\nAu -53.893897 40.196159 48.105007\nAu -133.414474 17.608973 48.924711\nAu -17.673815 114.477316 50.293692\nAu -97.194392 91.890131 51.113395\nAu 31.536097 -109.016100 55.388082\nAu 67.756179 -34.734942 57.576766\nAu -11.764398 -57.322128 58.396469\nAu -91.284975 -79.909313 59.216173\nAu 103.976261 39.546215 59.765450\nAu 24.455684 16.959030 60.585154\nAu -55.064893 -5.628156 61.404857\nAu 60.675766 91.240187 62.773838\nAu -18.844811 68.653002 63.593541\nAu -98.365388 46.065816 64.413244\nAu 66.585183 -80.559256 70.876616\nAu -12.935394 -103.146442 71.696319\nAu 102.805265 -6.278099 73.065300\nAu 23.284688 -28.865284 73.885003\nAu -56.235889 -51.452470 74.704706\nAu 59.504770 45.415873 76.073687\nAu -20.015807 22.828687 76.893390\nAu -99.536384 0.241502 77.713094\nAu 16.204275 97.109845 79.082075\nAu -63.316302 74.522659 79.901778\nAu 101.634269 -52.102413 86.365149\nAu 22.113692 -74.689599 87.184852\nAu -57.406885 -97.276784 88.004556\nAu 58.333774 -0.408441 89.373537\nAu -21.186803 -22.995627 90.193240\nAu -100.707380 -45.582812 91.012943\nAu 15.033279 51.285531 92.381924\nAu -64.487298 28.698345 93.201627\nAu -28.267216 102.979503 95.390311\nAu 57.162777 -46.232756 102.673386\nAu -22.357800 -68.819941 103.493089\nAu 93.382859 28.048402 104.862070\nAu 13.862282 5.461216 105.681773\nAu -65.658295 -17.125969 106.501477\nAu 50.082364 79.742374 107.870458\nAu -29.438213 57.155188 108.690161\nAu 12.691286 -40.363098 118.981623\nAu 48.911368 33.918059 121.170307\nAu -30.609209 11.330874 121.990010\nAu 47.740372 -11.906255 134.470157\nAu -31.780205 -34.493440 135.289860\nAu 4.439877 39.787717 137.478544\n" } ], "options": [ { "label": "A", "value": "38.97", "unit": "nm" }, { "label": "B", "value": "41.34", "unit": "nm" }, { "label": "C", "value": "47.73", "unit": "nm" }, { "label": "D", "value": "67.50", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SL-QSTAR-X", "family": "superlattice_saxs", "ability": "inference", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. Treat the particles as identical point scatterers on a perfect, infinite lattice with this geometry. At what q (in nm⁻¹, q = 4π sinθ/λ) does the first (lowest-q) Bragg reflection with nonzero intensity appear?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "inputs": [ { "name": "Au-FCC-X-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (X-linker), nanometres\nAu 12.847380 -0.299070 -83.444804\nAu -9.428681 41.727890 -72.787796\nAu -9.116806 13.587162 -72.638921\nAu -8.804932 -14.553566 -72.490047\nAu -8.493058 -42.694294 -72.341172\nAu 29.905357 42.195845 -66.733502\nAu 30.217232 14.055117 -66.584627\nAu 30.529106 -14.085611 -66.435753\nAu 30.840980 -42.226339 -66.286878\nAu -31.080992 27.473393 -61.833038\nAu -30.769118 -0.667335 -61.684163\nAu -30.457244 -28.808063 -61.535289\nAu 7.941171 56.082076 -55.927619\nAu 8.253046 27.941348 -55.778744\nAu 8.564920 -0.199380 -55.629870\nAu 8.876794 -28.340108 -55.480995\nAu 9.188668 -56.480836 -55.332121\nAu -53.045178 41.359624 -51.027155\nAu -52.733304 13.218896 -50.878280\nAu -52.421430 -14.921832 -50.729406\nAu -52.109556 -43.062560 -50.580531\nAu 47.587084 28.409303 -49.724450\nAu 47.898958 0.268575 -49.575576\nAu 48.210832 -27.872153 -49.426701\nAu -14.023015 69.968307 -45.121736\nAu -13.711140 41.827579 -44.972861\nAu -13.399266 13.686851 -44.823986\nAu -13.087392 -14.453876 -44.675112\nAu -12.775518 -42.594604 -44.526237\nAu -12.463644 -70.735332 -44.377363\nAu -74.385616 -1.035600 -39.923523\nAu 25.311023 70.436263 -39.067442\nAu 25.622898 42.295535 -38.918567\nAu 25.934772 14.154807 -38.769693\nAu 26.246646 -13.985921 -38.620818\nAu 26.558520 -42.126649 -38.471944\nAu 26.870394 -70.267377 -38.323069\nAu -35.675326 55.713811 -34.166978\nAu -35.363452 27.573083 -34.018103\nAu -35.051578 -0.567645 -33.869229\nAu -34.739704 -28.708373 -33.720354\nAu -34.427830 -56.849101 -33.571480\nAu 64.956936 42.763490 -32.864273\nAu 65.268810 14.622762 -32.715399\nAu 65.580684 -13.517966 -32.566524\nAu 65.892558 -41.658694 -32.417650\nAu 3.658712 56.181766 -28.112684\nAu 3.970586 28.041038 -27.963809\nAu 4.282460 -0.099690 -27.814935\nAu 4.594334 -28.240418 -27.666060\nAu 4.906208 -56.381146 -27.517186\nAu -57.327638 41.459314 -23.212220\nAu -57.015764 13.318586 -23.063345\nAu -56.703890 -14.822142 -22.914471\nAu -56.392016 -42.962870 -22.765596\nAu 42.992750 56.649721 -22.058390\nAu 43.304624 28.508993 -21.909516\nAu 43.616498 0.368265 -21.760641\nAu 43.928372 -27.772463 -21.611766\nAu 44.240246 -55.913191 -21.462892\nAu -18.305474 70.067997 -17.306801\nAu -17.993600 41.927269 -17.157926\nAu -17.681726 13.786541 -17.009052\nAu -17.369852 -14.354187 -16.860177\nAu -17.057978 -42.494915 -16.711303\nAu -16.746104 -70.635642 -16.562428\nAu 82.950536 0.836220 -15.706347\nAu -78.979950 27.204818 -12.257462\nAu -78.668076 -0.935910 -12.108588\nAu -78.356202 -29.076638 -11.959713\nAu 21.028564 70.535953 -11.252507\nAu 21.340438 42.395225 -11.103632\nAu 21.652312 14.254497 -10.954758\nAu 21.964186 -13.886231 -10.805883\nAu 22.276060 -42.026959 -10.657009\nAu 22.587934 -70.167687 -10.508134\nAu -39.957786 55.813501 -6.352043\nAu -39.645912 27.672773 -6.203168\nAu -39.334038 -0.467955 -6.054294\nAu -39.022164 -28.608683 -5.905419\nAu -38.710290 -56.749411 -5.756545\nAu 60.674476 42.863180 -5.049338\nAu 60.986350 14.722452 -4.900464\nAu 61.298224 -13.418276 -4.751589\nAu 61.610098 -41.559004 -4.602715\nAu -0.935622 84.422184 -0.446624\nAu -0.623748 56.281456 -0.297749\nAu -0.311874 28.140728 -0.148875\nAu 0.000000 0.000000 0.000000\nAu 0.311874 -28.140728 0.148875\nAu 0.623748 -56.281456 0.297749\nAu 0.935622 -84.422184 0.446624\nAu -61.610098 41.559004 4.602715\nAu -61.298224 13.418276 4.751589\nAu -60.986350 -14.722452 4.900464\nAu -60.674476 -42.863180 5.049338\nAu 38.710290 56.749411 5.756545\nAu 39.022164 28.608683 5.905419\nAu 39.334038 0.467955 6.054294\nAu 39.645912 -27.672773 6.203168\nAu 39.957786 -55.813501 6.352043\nAu -22.587934 70.167687 10.508134\nAu -22.276060 42.026959 10.657009\nAu -21.964186 13.886231 10.805883\nAu -21.652312 -14.254497 10.954758\nAu -21.340438 -42.395225 11.103632\nAu -21.028564 -70.535953 11.252507\nAu 78.356202 29.076638 11.959713\nAu 78.668076 0.935910 12.108588\nAu 78.979950 -27.204818 12.257462\nAu -82.950536 -0.836220 15.706347\nAu 16.746104 70.635642 16.562428\nAu 17.057978 42.494915 16.711303\nAu 17.369852 14.354187 16.860177\nAu 17.681726 -13.786541 17.009052\nAu 17.993600 -41.927269 17.157926\nAu 18.305474 -70.067997 17.306801\nAu -44.240246 55.913191 21.462892\nAu -43.928372 27.772463 21.611766\nAu -43.616498 -0.368265 21.760641\nAu -43.304624 -28.508993 21.909516\nAu -42.992750 -56.649721 22.058390\nAu 56.392016 42.962870 22.765596\nAu 56.703890 14.822142 22.914471\nAu 57.015764 -13.318586 23.063345\nAu 57.327638 -41.459314 23.212220\nAu -4.906208 56.381146 27.517186\nAu -4.594334 28.240418 27.666060\nAu -4.282460 0.099690 27.814935\nAu -3.970586 -28.041038 27.963809\nAu -3.658712 -56.181766 28.112684\nAu -65.892558 41.658694 32.417650\nAu -65.580684 13.517966 32.566524\nAu -65.268810 -14.622762 32.715399\nAu -64.956936 -42.763490 32.864273\nAu 34.427830 56.849101 33.571480\nAu 34.739704 28.708373 33.720354\nAu 35.051578 0.567645 33.869229\nAu 35.363452 -27.573083 34.018103\nAu 35.675326 -55.713811 34.166978\nAu -26.870394 70.267377 38.323069\nAu -26.558520 42.126649 38.471944\nAu -26.246646 13.985921 38.620818\nAu -25.934772 -14.154807 38.769693\nAu -25.622898 -42.295535 38.918567\nAu -25.311023 -70.436263 39.067442\nAu 74.385616 1.035600 39.923523\nAu 12.463644 70.735332 44.377363\nAu 12.775518 42.594604 44.526237\nAu 13.087392 14.453876 44.675112\nAu 13.399266 -13.686851 44.823986\nAu 13.711140 -41.827579 44.972861\nAu 14.023015 -69.968307 45.121736\nAu -48.210832 27.872153 49.426701\nAu -47.898958 -0.268575 49.575576\nAu -47.587084 -28.409303 49.724450\nAu 52.109556 43.062560 50.580531\nAu 52.421430 14.921832 50.729406\nAu 52.733304 -13.218896 50.878280\nAu 53.045178 -41.359624 51.027155\nAu -9.188668 56.480836 55.332121\nAu -8.876794 28.340108 55.480995\nAu -8.564920 0.199380 55.629870\nAu -8.253046 -27.941348 55.778744\nAu -7.941171 -56.082076 55.927619\nAu 30.457244 28.808063 61.535289\nAu 30.769118 0.667335 61.684163\nAu 31.080992 -27.473393 61.833038\nAu -30.840980 42.226339 66.286878\nAu -30.529106 14.085611 66.435753\nAu -30.217232 -14.055117 66.584627\nAu -29.905357 -42.195845 66.733502\nAu 8.493058 42.694294 72.341172\nAu 8.804932 14.553566 72.490047\nAu 9.116806 -13.587162 72.638921\nAu 9.428681 -41.727890 72.787796\nAu -12.847380 0.299070 83.444804\n" } ], "options": [ { "label": "A", "value": "0.1579", "unit": "nm^-1" }, { "label": "B", "value": "0.2233", "unit": "nm^-1" }, { "label": "C", "value": "0.2734", "unit": "nm^-1" }, { "label": "D", "value": "0.3157", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SL-Q200-13", "family": "superlattice_saxs", "ability": "inference", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. Treat the particles as identical point scatterers on a perfect, infinite lattice with this geometry. At what q (in nm⁻¹, q = 4π sinθ/λ) does the second distinct Bragg reflection with nonzero intensity appear?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "inputs": [ { "name": "Au-FCC-13-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (13-linker), nanometres\nAu -20.586254 -13.158215 -94.253448\nAu 18.591315 27.073863 -91.662500\nAu 9.017075 -3.285277 -85.333079\nAu -24.179019 42.073197 -84.414845\nAu -0.557165 -33.644416 -79.003657\nAu -33.753259 11.714058 -78.085423\nAu 38.620404 6.587661 -76.412709\nAu 5.424310 51.946136 -75.494476\nAu -10.131405 -64.003556 -72.674235\nAu -43.327499 -18.645082 -71.756002\nAu 29.046164 -23.771478 -70.083287\nAu -4.149930 21.586996 -69.165054\nAu 68.223733 16.460600 -67.492339\nAu 35.027639 61.819074 -66.574106\nAu -52.901738 -49.004221 -65.426580\nAu 19.471925 -54.130618 -63.753866\nAu -13.724169 -8.772143 -62.835632\nAu -46.920264 36.586331 -61.917399\nAu 58.649493 -13.898540 -61.162918\nAu 25.453399 31.459934 -60.244684\nAu -7.742695 76.818409 -59.326451\nAu -23.298409 -39.131283 -56.506210\nAu -56.494503 6.227191 -55.587977\nAu 49.075254 -44.257679 -54.833496\nAu 15.879160 1.100795 -53.915263\nAu -17.316934 46.459269 -52.997029\nAu 55.056729 41.332873 -51.324315\nAu -32.872649 -69.490423 -50.176789\nAu -66.068743 -24.131948 -49.258555\nAu 39.501014 -74.616819 -48.504074\nAu 6.304920 -29.258345 -47.585841\nAu -26.891174 16.100130 -46.667607\nAu 78.678583 -34.384741 -45.913126\nAu -60.087268 61.458604 -45.749374\nAu 45.482489 10.973733 -44.994893\nAu 12.286395 56.332207 -44.076660\nAu -3.269320 -59.617484 -41.256419\nAu -36.465414 -14.259010 -40.338186\nAu -69.661508 31.099464 -39.419952\nAu 35.908249 -19.385406 -38.665471\nAu 2.712155 25.973068 -37.747238\nAu -30.483939 71.331542 -36.829004\nAu 75.085818 20.846671 -36.074523\nAu 41.889724 66.205146 -35.156290\nAu -12.843560 -89.976624 -34.926997\nAu -46.039654 -44.618150 -34.008764\nAu -79.235748 0.740325 -33.090531\nAu 26.334009 -49.744546 -32.336050\nAu -6.862085 -4.386072 -31.417816\nAu -40.058179 40.972403 -30.499583\nAu 65.511578 -9.512468 -29.745102\nAu 32.315484 35.846006 -28.826868\nAu -0.880610 81.204480 -27.908635\nAu -55.613893 -74.977289 -27.679342\nAu -88.809987 -29.618815 -26.761109\nAu 16.759770 -80.103686 -26.006628\nAu -16.436324 -34.745211 -25.088394\nAu -49.632419 10.613263 -24.170161\nAu 55.937338 -39.871608 -23.415680\nAu 22.741244 5.486867 -22.497446\nAu -10.454850 50.845341 -21.579213\nAu 95.114907 0.360470 -20.824732\nAu 61.918813 45.718944 -19.906499\nAu 28.722719 91.077419 -18.988265\nAu -26.010564 -65.104351 -18.758973\nAu -59.206658 -19.745877 -17.840739\nAu 46.363099 -70.230747 -17.086258\nAu -92.402752 25.612598 -16.922506\nAu 13.167005 -24.872273 -16.168025\nAu -20.029089 20.486201 -15.249791\nAu 85.540668 -29.998669 -14.495310\nAu -53.225183 65.844676 -14.331558\nAu 52.344574 15.359805 -13.577077\nAu 19.148479 60.718279 -12.658843\nAu -68.780898 -50.105016 -11.511317\nAu 3.592765 -55.231413 -9.838603\nAu -29.603329 -9.872938 -8.920370\nAu 75.966428 -60.357809 -8.165889\nAu -62.799423 35.485536 -8.002136\nAu 42.770334 -14.999335 -7.247655\nAu 9.574240 30.359140 -6.329422\nAu -23.621854 75.717614 -5.411188\nAu 81.947903 25.232743 -4.656707\nAu 48.751809 70.591217 -3.738474\nAu -5.981475 -85.590552 -3.509181\nAu -39.177569 -40.232078 -2.590948\nAu -72.373663 5.126396 -1.672714\nAu 33.196094 -45.358474 -0.918233\nAu 0.000000 0.000000 0.000000\nAu -33.196094 45.358474 0.918233\nAu 72.373663 -5.126396 1.672714\nAu 39.177569 40.232078 2.590948\nAu 5.981475 85.590552 3.509181\nAu -48.751809 -70.591217 3.738474\nAu -81.947903 -25.232743 4.656707\nAu 23.621854 -75.717614 5.411188\nAu -9.574240 -30.359140 6.329422\nAu -42.770334 14.999335 7.247655\nAu 62.799423 -35.485536 8.002136\nAu -75.966428 60.357809 8.165889\nAu 29.603329 9.872938 8.920370\nAu -3.592765 55.231413 9.838603\nAu 68.780898 50.105016 11.511317\nAu -19.148479 -60.718279 12.658843\nAu -52.344574 -15.359805 13.577077\nAu 53.225183 -65.844676 14.331558\nAu -85.540668 29.998669 14.495310\nAu 20.029089 -20.486201 15.249791\nAu -13.167005 24.872273 16.168025\nAu 92.402752 -25.612598 16.922506\nAu -46.363099 70.230747 17.086258\nAu 59.206658 19.745877 17.840739\nAu 26.010564 65.104351 18.758973\nAu -28.722719 -91.077419 18.988265\nAu -61.918813 -45.718944 19.906499\nAu -95.114907 -0.360470 20.824732\nAu 10.454850 -50.845341 21.579213\nAu -22.741244 -5.486867 22.497446\nAu -55.937338 39.871608 23.415680\nAu 49.632419 -10.613263 24.170161\nAu 16.436324 34.745211 25.088394\nAu -16.759770 80.103686 26.006628\nAu 88.809987 29.618815 26.761109\nAu 55.613893 74.977289 27.679342\nAu 0.880610 -81.204480 27.908635\nAu -32.315484 -35.846006 28.826868\nAu -65.511578 9.512468 29.745102\nAu 40.058179 -40.972403 30.499583\nAu 6.862085 4.386072 31.417816\nAu -26.334009 49.744546 32.336050\nAu 79.235748 -0.740325 33.090531\nAu 46.039654 44.618150 34.008764\nAu 12.843560 89.976624 34.926997\nAu -41.889724 -66.205146 35.156290\nAu -75.085818 -20.846671 36.074523\nAu 30.483939 -71.331542 36.829004\nAu -2.712155 -25.973068 37.747238\nAu -35.908249 19.385406 38.665471\nAu 69.661508 -31.099464 39.419952\nAu 36.465414 14.259010 40.338186\nAu 3.269320 59.617484 41.256419\nAu -12.286395 -56.332207 44.076660\nAu -45.482489 -10.973733 44.994893\nAu 60.087268 -61.458604 45.749374\nAu -78.678583 34.384741 45.913126\nAu 26.891174 -16.100130 46.667607\nAu -6.304920 29.258345 47.585841\nAu -39.501014 74.616819 48.504074\nAu 66.068743 24.131948 49.258555\nAu 32.872649 69.490423 50.176789\nAu -55.056729 -41.332873 51.324315\nAu 17.316934 -46.459269 52.997029\nAu -15.879160 -1.100795 53.915263\nAu -49.075254 44.257679 54.833496\nAu 56.494503 -6.227191 55.587977\nAu 23.298409 39.131283 56.506210\nAu 7.742695 -76.818409 59.326451\nAu -25.453399 -31.459934 60.244684\nAu -58.649493 13.898540 61.162918\nAu 46.920264 -36.586331 61.917399\nAu 13.724169 8.772143 62.835632\nAu -19.471925 54.130618 63.753866\nAu 52.901738 49.004221 65.426580\nAu -35.027639 -61.819074 66.574106\nAu -68.223733 -16.460600 67.492339\nAu 4.149930 -21.586996 69.165054\nAu -29.046164 23.771478 70.083287\nAu 43.327499 18.645082 71.756002\nAu 10.131405 64.003556 72.674235\nAu -5.424310 -51.946136 75.494476\nAu -38.620404 -6.587661 76.412709\nAu 33.753259 -11.714058 78.085423\nAu 0.557165 33.644416 79.003657\nAu 24.179019 -42.073197 84.414845\nAu -9.017075 3.285277 85.333079\nAu -18.591315 -27.073863 91.662500\nAu 20.586254 13.158215 94.253448\n" } ], "options": [ { "label": "A", "value": "0.0436", "unit": "nm^-1" }, { "label": "B", "value": "0.1369", "unit": "nm^-1" }, { "label": "C", "value": "0.2371", "unit": "nm^-1" }, { "label": "D", "value": "0.2738", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SL-GOLD-52", "family": "superlattice_saxs", "ability": "inference", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. Each particle is a solid gold sphere with a core diameter of 10.3 nm and the DNA shell contains no gold. Treating the lattice as perfect and infinite, what percentage of the total volume is gold?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "inputs": [ { "name": "Au-FCC-52-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (52-linker), nanometres\nAu 40.455306 7.080778 -157.217209\nAu -3.771172 -55.301846 -152.746536\nAu -12.765956 -1.889623 -152.655494\nAu -21.760739 51.522601 -152.564452\nAu -65.987217 -10.860023 -148.093778\nAu 83.749600 -68.079951 -121.470756\nAu 74.754817 -14.667728 -121.379714\nAu 65.760034 38.744495 -121.288672\nAu 56.765251 92.156718 -121.197630\nAu 30.528339 -77.050352 -116.909041\nAu 21.533556 -23.638128 -116.817999\nAu 12.538772 29.774095 -116.726957\nAu 3.543989 83.186318 -116.635915\nAu -22.692922 -86.020752 -112.347325\nAu -31.687706 -32.608529 -112.256283\nAu -40.682489 20.803694 -112.165241\nAu -49.677272 74.215918 -112.074199\nAu -75.914184 -94.991152 -107.785610\nAu -84.908967 -41.578929 -107.694568\nAu -93.903750 11.833294 -107.603526\nAu -102.898534 65.245517 -107.512484\nAu 109.054328 -36.416234 -85.542220\nAu 100.059545 16.995989 -85.451178\nAu 91.064762 70.408212 -85.360136\nAu 64.827850 -98.798857 -81.071546\nAu 55.833067 -45.386634 -80.980504\nAu 46.838284 8.025589 -80.889462\nAu 37.843500 61.437812 -80.798420\nAu 28.848717 114.850035 -80.707378\nAu 11.606589 -107.769258 -76.509831\nAu 2.611806 -54.357034 -76.418789\nAu -6.382978 -0.944811 -76.327747\nAu -15.377761 52.467412 -76.236705\nAu -24.372544 105.879635 -76.145663\nAu -41.614673 -116.739658 -71.948115\nAu -50.609456 -63.327435 -71.857073\nAu -59.604239 -9.915212 -71.766031\nAu -68.599023 43.497012 -71.674989\nAu -77.593806 96.909235 -71.583947\nAu -103.830717 -72.297835 -67.295358\nAu -112.825501 -18.885612 -67.204316\nAu -121.820284 34.526611 -67.113274\nAu 143.353840 -58.164740 -49.704725\nAu 134.359056 -4.752517 -49.613683\nAu 125.364273 48.659707 -49.522641\nAu 116.369490 102.071930 -49.431599\nAu 99.127362 -120.547363 -45.234052\nAu 90.132578 -67.135140 -45.143010\nAu 81.137795 -13.722917 -45.051968\nAu 72.143012 39.689306 -44.960926\nAu 63.148228 93.101530 -44.869884\nAu 54.153445 146.513753 -44.778842\nAu 45.906100 -129.517763 -40.672336\nAu 36.911317 -76.105540 -40.581294\nAu 27.916533 -22.693317 -40.490252\nAu 18.921750 30.718906 -40.399210\nAu 9.926967 84.131129 -40.308168\nAu 0.932184 137.543352 -40.217126\nAu -7.315161 -138.488164 -36.110621\nAu -16.309945 -85.075941 -36.019579\nAu -25.304728 -31.663717 -35.928537\nAu -34.299511 21.748506 -35.837495\nAu -43.294295 75.160729 -35.746453\nAu -52.289078 128.572952 -35.655411\nAu -60.536423 -147.458564 -31.548905\nAu -69.531206 -94.046341 -31.457863\nAu -78.525989 -40.634118 -31.366821\nAu -87.520773 12.778106 -31.275779\nAu -96.515556 66.190329 -31.184737\nAu -105.510339 119.602552 -31.093695\nAu -122.752468 -103.016741 -26.896148\nAu -131.747251 -49.604518 -26.805106\nAu -140.742034 3.807705 -26.714064\nAu -149.736817 57.219928 -26.623022\nAu 159.663784 26.911201 -13.685146\nAu 124.432089 -88.883646 -9.305515\nAu 115.437306 -35.471423 -9.214473\nAu 106.442523 17.940801 -9.123431\nAu 97.447740 71.353024 -9.032389\nAu 88.452956 124.765247 -8.941347\nAu 71.210828 -97.854046 -4.743799\nAu 62.216045 -44.441823 -4.652757\nAu 53.221261 8.970400 -4.561715\nAu 44.226478 62.382623 -4.470674\nAu 35.231695 115.794847 -4.379632\nAu 26.984350 -160.236670 -0.273126\nAu 17.989567 -106.824446 -0.182084\nAu 8.994783 -53.412223 -0.091042\nAu 0.000000 0.000000 0.000000\nAu -8.994783 53.412223 0.091042\nAu -17.989567 106.824446 0.182084\nAu -26.984350 160.236670 0.273126\nAu -35.231695 -115.794847 4.379632\nAu -44.226478 -62.382623 4.470674\nAu -53.221261 -8.970400 4.561715\nAu -62.216045 44.441823 4.652757\nAu -71.210828 97.854046 4.743799\nAu -88.452956 -124.765247 8.941347\nAu -97.447740 -71.353024 9.032389\nAu -106.442523 -17.940801 9.123431\nAu -115.437306 35.471423 9.214473\nAu -124.432089 88.883646 9.305515\nAu -159.663784 -26.911201 13.685146\nAu 149.736817 -57.219928 26.623022\nAu 140.742034 -3.807705 26.714064\nAu 131.747251 49.604518 26.805106\nAu 122.752468 103.016741 26.896148\nAu 105.510339 -119.602552 31.093695\nAu 96.515556 -66.190329 31.184737\nAu 87.520773 -12.778106 31.275779\nAu 78.525989 40.634118 31.366821\nAu 69.531206 94.046341 31.457863\nAu 60.536423 147.458564 31.548905\nAu 52.289078 -128.572952 35.655411\nAu 43.294295 -75.160729 35.746453\nAu 34.299511 -21.748506 35.837495\nAu 25.304728 31.663717 35.928537\nAu 16.309945 85.075941 36.019579\nAu 7.315161 138.488164 36.110621\nAu -0.932184 -137.543352 40.217126\nAu -9.926967 -84.131129 40.308168\nAu -18.921750 -30.718906 40.399210\nAu -27.916533 22.693317 40.490252\nAu -36.911317 76.105540 40.581294\nAu -45.906100 129.517763 40.672336\nAu -54.153445 -146.513753 44.778842\nAu -63.148228 -93.101530 44.869884\nAu -72.143012 -39.689306 44.960926\nAu -81.137795 13.722917 45.051968\nAu -90.132578 67.135140 45.143010\nAu -99.127362 120.547363 45.234052\nAu -116.369490 -102.071930 49.431599\nAu -125.364273 -48.659707 49.522641\nAu -134.359056 4.752517 49.613683\nAu -143.353840 58.164740 49.704725\nAu 121.820284 -34.526611 67.113274\nAu 112.825501 18.885612 67.204316\nAu 103.830717 72.297835 67.295358\nAu 77.593806 -96.909235 71.583947\nAu 68.599023 -43.497012 71.674989\nAu 59.604239 9.915212 71.766031\nAu 50.609456 63.327435 71.857073\nAu 41.614673 116.739658 71.948115\nAu 24.372544 -105.879635 76.145663\nAu 15.377761 -52.467412 76.236705\nAu 6.382978 0.944811 76.327747\nAu -2.611806 54.357034 76.418789\nAu -11.606589 107.769258 76.509831\nAu -28.848717 -114.850035 80.707378\nAu -37.843500 -61.437812 80.798420\nAu -46.838284 -8.025589 80.889462\nAu -55.833067 45.386634 80.980504\nAu -64.827850 98.798857 81.071546\nAu -91.064762 -70.408212 85.360136\nAu -100.059545 -16.995989 85.451178\nAu -109.054328 36.416234 85.542220\nAu 102.898534 -65.245517 107.512484\nAu 93.903750 -11.833294 107.603526\nAu 84.908967 41.578929 107.694568\nAu 75.914184 94.991152 107.785610\nAu 49.677272 -74.215918 112.074199\nAu 40.682489 -20.803694 112.165241\nAu 31.687706 32.608529 112.256283\nAu 22.692922 86.020752 112.347325\nAu -3.543989 -83.186318 116.635915\nAu -12.538772 -29.774095 116.726957\nAu -21.533556 23.638128 116.817999\nAu -30.528339 77.050352 116.909041\nAu -56.765251 -92.156718 121.197630\nAu -65.760034 -38.744495 121.288672\nAu -74.754817 14.667728 121.379714\nAu -83.749600 68.079951 121.470756\nAu 65.987217 10.860023 148.093778\nAu 21.760739 -51.522601 152.564452\nAu 12.765956 1.889623 152.655494\nAu 3.771172 55.301846 152.746536\nAu -40.455306 -7.080778 157.217209\n" } ], "options": [ { "label": "A", "value": "0.509", "unit": "%" }, { "label": "B", "value": "1.440", "unit": "%" }, { "label": "C", "value": "2.037", "unit": "%" }, { "label": "D", "value": "4.074", "unit": "%" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SL-DES-QSTAR", "family": "superlattice_design", "ability": "design", "question": "The four XYZ files list the gold-nanoparticle centres (nm) of model crystallites of DNA-linked gold-nanoparticle superlattices assembled with four different duplex DNA linkers; each file is named after its linker and was built from that linker's published SAXS unit-cell size. Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. You must choose one linker for a new superlattice such that its first Bragg reflection (lowest q with nonzero intensity, identical point scatterers, q = 4π sinθ/λ) is closest to q = 0.19 nm⁻¹. Which linker should you choose?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "inputs": [ { "name": "Au-FCC-13-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (13-linker), nanometres\nAu -20.586254 -13.158215 -94.253448\nAu 18.591315 27.073863 -91.662500\nAu 9.017075 -3.285277 -85.333079\nAu -24.179019 42.073197 -84.414845\nAu -0.557165 -33.644416 -79.003657\nAu -33.753259 11.714058 -78.085423\nAu 38.620404 6.587661 -76.412709\nAu 5.424310 51.946136 -75.494476\nAu -10.131405 -64.003556 -72.674235\nAu -43.327499 -18.645082 -71.756002\nAu 29.046164 -23.771478 -70.083287\nAu -4.149930 21.586996 -69.165054\nAu 68.223733 16.460600 -67.492339\nAu 35.027639 61.819074 -66.574106\nAu -52.901738 -49.004221 -65.426580\nAu 19.471925 -54.130618 -63.753866\nAu -13.724169 -8.772143 -62.835632\nAu -46.920264 36.586331 -61.917399\nAu 58.649493 -13.898540 -61.162918\nAu 25.453399 31.459934 -60.244684\nAu -7.742695 76.818409 -59.326451\nAu -23.298409 -39.131283 -56.506210\nAu -56.494503 6.227191 -55.587977\nAu 49.075254 -44.257679 -54.833496\nAu 15.879160 1.100795 -53.915263\nAu -17.316934 46.459269 -52.997029\nAu 55.056729 41.332873 -51.324315\nAu -32.872649 -69.490423 -50.176789\nAu -66.068743 -24.131948 -49.258555\nAu 39.501014 -74.616819 -48.504074\nAu 6.304920 -29.258345 -47.585841\nAu -26.891174 16.100130 -46.667607\nAu 78.678583 -34.384741 -45.913126\nAu -60.087268 61.458604 -45.749374\nAu 45.482489 10.973733 -44.994893\nAu 12.286395 56.332207 -44.076660\nAu -3.269320 -59.617484 -41.256419\nAu -36.465414 -14.259010 -40.338186\nAu -69.661508 31.099464 -39.419952\nAu 35.908249 -19.385406 -38.665471\nAu 2.712155 25.973068 -37.747238\nAu -30.483939 71.331542 -36.829004\nAu 75.085818 20.846671 -36.074523\nAu 41.889724 66.205146 -35.156290\nAu -12.843560 -89.976624 -34.926997\nAu -46.039654 -44.618150 -34.008764\nAu -79.235748 0.740325 -33.090531\nAu 26.334009 -49.744546 -32.336050\nAu -6.862085 -4.386072 -31.417816\nAu -40.058179 40.972403 -30.499583\nAu 65.511578 -9.512468 -29.745102\nAu 32.315484 35.846006 -28.826868\nAu -0.880610 81.204480 -27.908635\nAu -55.613893 -74.977289 -27.679342\nAu -88.809987 -29.618815 -26.761109\nAu 16.759770 -80.103686 -26.006628\nAu -16.436324 -34.745211 -25.088394\nAu -49.632419 10.613263 -24.170161\nAu 55.937338 -39.871608 -23.415680\nAu 22.741244 5.486867 -22.497446\nAu -10.454850 50.845341 -21.579213\nAu 95.114907 0.360470 -20.824732\nAu 61.918813 45.718944 -19.906499\nAu 28.722719 91.077419 -18.988265\nAu -26.010564 -65.104351 -18.758973\nAu -59.206658 -19.745877 -17.840739\nAu 46.363099 -70.230747 -17.086258\nAu -92.402752 25.612598 -16.922506\nAu 13.167005 -24.872273 -16.168025\nAu -20.029089 20.486201 -15.249791\nAu 85.540668 -29.998669 -14.495310\nAu -53.225183 65.844676 -14.331558\nAu 52.344574 15.359805 -13.577077\nAu 19.148479 60.718279 -12.658843\nAu -68.780898 -50.105016 -11.511317\nAu 3.592765 -55.231413 -9.838603\nAu -29.603329 -9.872938 -8.920370\nAu 75.966428 -60.357809 -8.165889\nAu -62.799423 35.485536 -8.002136\nAu 42.770334 -14.999335 -7.247655\nAu 9.574240 30.359140 -6.329422\nAu -23.621854 75.717614 -5.411188\nAu 81.947903 25.232743 -4.656707\nAu 48.751809 70.591217 -3.738474\nAu -5.981475 -85.590552 -3.509181\nAu -39.177569 -40.232078 -2.590948\nAu -72.373663 5.126396 -1.672714\nAu 33.196094 -45.358474 -0.918233\nAu 0.000000 0.000000 0.000000\nAu -33.196094 45.358474 0.918233\nAu 72.373663 -5.126396 1.672714\nAu 39.177569 40.232078 2.590948\nAu 5.981475 85.590552 3.509181\nAu -48.751809 -70.591217 3.738474\nAu -81.947903 -25.232743 4.656707\nAu 23.621854 -75.717614 5.411188\nAu -9.574240 -30.359140 6.329422\nAu -42.770334 14.999335 7.247655\nAu 62.799423 -35.485536 8.002136\nAu -75.966428 60.357809 8.165889\nAu 29.603329 9.872938 8.920370\nAu -3.592765 55.231413 9.838603\nAu 68.780898 50.105016 11.511317\nAu -19.148479 -60.718279 12.658843\nAu -52.344574 -15.359805 13.577077\nAu 53.225183 -65.844676 14.331558\nAu -85.540668 29.998669 14.495310\nAu 20.029089 -20.486201 15.249791\nAu -13.167005 24.872273 16.168025\nAu 92.402752 -25.612598 16.922506\nAu -46.363099 70.230747 17.086258\nAu 59.206658 19.745877 17.840739\nAu 26.010564 65.104351 18.758973\nAu -28.722719 -91.077419 18.988265\nAu -61.918813 -45.718944 19.906499\nAu -95.114907 -0.360470 20.824732\nAu 10.454850 -50.845341 21.579213\nAu -22.741244 -5.486867 22.497446\nAu -55.937338 39.871608 23.415680\nAu 49.632419 -10.613263 24.170161\nAu 16.436324 34.745211 25.088394\nAu -16.759770 80.103686 26.006628\nAu 88.809987 29.618815 26.761109\nAu 55.613893 74.977289 27.679342\nAu 0.880610 -81.204480 27.908635\nAu -32.315484 -35.846006 28.826868\nAu -65.511578 9.512468 29.745102\nAu 40.058179 -40.972403 30.499583\nAu 6.862085 4.386072 31.417816\nAu -26.334009 49.744546 32.336050\nAu 79.235748 -0.740325 33.090531\nAu 46.039654 44.618150 34.008764\nAu 12.843560 89.976624 34.926997\nAu -41.889724 -66.205146 35.156290\nAu -75.085818 -20.846671 36.074523\nAu 30.483939 -71.331542 36.829004\nAu -2.712155 -25.973068 37.747238\nAu -35.908249 19.385406 38.665471\nAu 69.661508 -31.099464 39.419952\nAu 36.465414 14.259010 40.338186\nAu 3.269320 59.617484 41.256419\nAu -12.286395 -56.332207 44.076660\nAu -45.482489 -10.973733 44.994893\nAu 60.087268 -61.458604 45.749374\nAu -78.678583 34.384741 45.913126\nAu 26.891174 -16.100130 46.667607\nAu -6.304920 29.258345 47.585841\nAu -39.501014 74.616819 48.504074\nAu 66.068743 24.131948 49.258555\nAu 32.872649 69.490423 50.176789\nAu -55.056729 -41.332873 51.324315\nAu 17.316934 -46.459269 52.997029\nAu -15.879160 -1.100795 53.915263\nAu -49.075254 44.257679 54.833496\nAu 56.494503 -6.227191 55.587977\nAu 23.298409 39.131283 56.506210\nAu 7.742695 -76.818409 59.326451\nAu -25.453399 -31.459934 60.244684\nAu -58.649493 13.898540 61.162918\nAu 46.920264 -36.586331 61.917399\nAu 13.724169 8.772143 62.835632\nAu -19.471925 54.130618 63.753866\nAu 52.901738 49.004221 65.426580\nAu -35.027639 -61.819074 66.574106\nAu -68.223733 -16.460600 67.492339\nAu 4.149930 -21.586996 69.165054\nAu -29.046164 23.771478 70.083287\nAu 43.327499 18.645082 71.756002\nAu 10.131405 64.003556 72.674235\nAu -5.424310 -51.946136 75.494476\nAu -38.620404 -6.587661 76.412709\nAu 33.753259 -11.714058 78.085423\nAu 0.557165 33.644416 79.003657\nAu 24.179019 -42.073197 84.414845\nAu -9.017075 3.285277 85.333079\nAu -18.591315 -27.073863 91.662500\nAu 20.586254 13.158215 94.253448\n" }, { "name": "Au-FCC-26-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (26-linker), nanometres\nAu -31.516436 -8.760683 -116.406463\nAu 24.823795 -49.051954 -107.694870\nAu 7.093954 -12.915774 -105.614197\nAu -10.635887 23.220407 -103.533524\nAu -28.365728 59.356587 -101.452851\nAu 45.704344 -17.070864 -94.821931\nAu 27.974503 19.065317 -92.741258\nAu -24.161665 -73.957726 -92.557921\nAu 10.244662 55.201497 -90.660585\nAu -41.891506 -37.821545 -90.477248\nAu -59.621347 -1.685365 -88.396575\nAu -77.351188 34.450815 -86.315902\nAu 84.314734 -21.225954 -84.029665\nAu 66.584893 14.910226 -81.948992\nAu 14.448725 -78.112816 -81.765655\nAu 48.855052 51.046407 -79.868319\nAu -3.281116 -41.976636 -79.684982\nAu 31.125210 87.182587 -77.787646\nAu -21.010957 -5.840455 -77.604309\nAu -38.740799 30.295725 -75.523636\nAu -56.470640 66.431905 -73.442963\nAu 53.059115 -82.267907 -70.973388\nAu 87.465441 46.891316 -69.076052\nAu 35.329274 -46.131726 -68.892716\nAu 17.599433 -9.995546 -66.812043\nAu -0.130409 26.140635 -64.731370\nAu -52.266576 -66.882408 -64.548033\nAu -17.860250 62.276815 -62.650697\nAu -69.996417 -30.746227 -62.467360\nAu -35.590091 98.412995 -60.570024\nAu -87.726259 5.389953 -60.386687\nAu 73.939664 -50.286816 -58.100449\nAu 56.209823 -14.150636 -56.019776\nAu 4.073655 -107.173678 -55.836440\nAu 38.479981 21.985544 -53.939103\nAu -13.656186 -71.037498 -53.755767\nAu 20.750140 58.121725 -51.858430\nAu -31.386027 -34.901318 -51.675094\nAu 3.020299 94.257905 -49.777758\nAu -49.115869 1.234863 -49.594421\nAu -66.845710 37.371043 -47.513748\nAu -84.575551 73.507223 -45.433075\nAu 94.820213 -18.305726 -45.227510\nAu 77.090371 17.830454 -43.146837\nAu 24.954204 -75.192588 -42.963500\nAu 59.360530 53.966634 -41.066164\nAu 7.224363 -39.056408 -40.882827\nAu 41.630689 90.102815 -38.985491\nAu -10.505479 -2.920228 -38.802154\nAu -62.641646 -95.943270 -38.618818\nAu -28.235320 33.215953 -36.721481\nAu -80.371488 -59.807090 -36.538145\nAu -45.965161 69.352133 -34.640809\nAu -98.101329 -23.670909 -34.457472\nAu -115.831170 12.465271 -32.376799\nAu 115.700761 13.675364 -32.354571\nAu 63.564594 -79.347679 -32.171234\nAu 97.970920 49.811544 -30.273898\nAu 45.834752 -43.211498 -30.090561\nAu 80.241079 85.947724 -28.193225\nAu 28.104911 -7.075318 -28.009888\nAu -24.031256 -100.098360 -27.826551\nAu 10.375070 29.060862 -25.929215\nAu -41.761098 -63.962180 -25.745878\nAu -7.354771 65.197043 -23.848542\nAu -59.490939 -27.826000 -23.665205\nAu -25.084612 101.333223 -21.767869\nAu -77.220780 8.310181 -21.584533\nAu -94.950621 44.446361 -19.503860\nAu 84.445142 -47.366589 -19.298295\nAu 66.715301 -11.230408 -17.217622\nAu 14.579134 -104.253451 -17.034285\nAu 48.985460 24.905772 -15.136949\nAu -3.150708 -68.117270 -14.953612\nAu 31.255619 61.041952 -13.056276\nAu -20.880549 -31.981090 -12.872939\nAu 13.525778 97.178133 -10.975603\nAu -38.610390 4.155090 -10.792266\nAu -56.340231 40.291271 -8.711593\nAu -108.476399 -52.731772 -8.528256\nAu -74.070072 76.427451 -6.630920\nAu 105.325691 -15.385499 -6.425356\nAu 53.189524 -108.408541 -6.242019\nAu 87.595850 20.750682 -4.344683\nAu 35.459682 -72.272361 -4.161346\nAu 69.866009 56.886862 -2.264010\nAu 17.729841 -36.136180 -2.080673\nAu 52.136168 93.023042 -0.183337\nAu 0.000000 0.000000 0.000000\nAu -52.136168 -93.023042 0.183337\nAu -17.729841 36.136180 2.080673\nAu -69.866009 -56.886862 2.264010\nAu -35.459682 72.272361 4.161346\nAu -87.595850 -20.750682 4.344683\nAu -53.189524 108.408541 6.242019\nAu -105.325691 15.385499 6.425356\nAu 74.070072 -76.427451 6.630920\nAu 108.476399 52.731772 8.528256\nAu 56.340231 -40.291271 8.711593\nAu 38.610390 -4.155090 10.792266\nAu -13.525778 -97.178133 10.975603\nAu 20.880549 31.981090 12.872939\nAu -31.255619 -61.041952 13.056276\nAu 3.150708 68.117270 14.953612\nAu -48.985460 -24.905772 15.136949\nAu -14.579134 104.253451 17.034285\nAu -66.715301 11.230408 17.217622\nAu -84.445142 47.366589 19.298295\nAu 94.950621 -44.446361 19.503860\nAu 77.220780 -8.310181 21.584533\nAu 25.084612 -101.333223 21.767869\nAu 59.490939 27.826000 23.665205\nAu 7.354771 -65.197043 23.848542\nAu 41.761098 63.962180 25.745878\nAu -10.375070 -29.060862 25.929215\nAu 24.031256 100.098360 27.826551\nAu -28.104911 7.075318 28.009888\nAu -80.241079 -85.947724 28.193225\nAu -45.834752 43.211498 30.090561\nAu -97.970920 -49.811544 30.273898\nAu -63.564594 79.347679 32.171234\nAu -115.700761 -13.675364 32.354571\nAu 115.831170 -12.465271 32.376799\nAu 98.101329 23.670909 34.457472\nAu 45.965161 -69.352133 34.640809\nAu 80.371488 59.807090 36.538145\nAu 28.235320 -33.215953 36.721481\nAu 62.641646 95.943270 38.618818\nAu 10.505479 2.920228 38.802154\nAu -41.630689 -90.102815 38.985491\nAu -7.224363 39.056408 40.882827\nAu -59.360530 -53.966634 41.066164\nAu -24.954204 75.192588 42.963500\nAu -77.090371 -17.830454 43.146837\nAu -94.820213 18.305726 45.227510\nAu 84.575551 -73.507223 45.433075\nAu 66.845710 -37.371043 47.513748\nAu 49.115869 -1.234863 49.594421\nAu -3.020299 -94.257905 49.777758\nAu 31.386027 34.901318 51.675094\nAu -20.750140 -58.121725 51.858430\nAu 13.656186 71.037498 53.755767\nAu -38.479981 -21.985544 53.939103\nAu -4.073655 107.173678 55.836440\nAu -56.209823 14.150636 56.019776\nAu -73.939664 50.286816 58.100449\nAu 87.726259 -5.389953 60.386687\nAu 35.590091 -98.412995 60.570024\nAu 69.996417 30.746227 62.467360\nAu 17.860250 -62.276815 62.650697\nAu 52.266576 66.882408 64.548033\nAu 0.130409 -26.140635 64.731370\nAu -17.599433 9.995546 66.812043\nAu -35.329274 46.131726 68.892716\nAu -87.465441 -46.891316 69.076052\nAu -53.059115 82.267907 70.973388\nAu 56.470640 -66.431905 73.442963\nAu 38.740799 -30.295725 75.523636\nAu 21.010957 5.840455 77.604309\nAu -31.125210 -87.182587 77.787646\nAu 3.281116 41.976636 79.684982\nAu -48.855052 -51.046407 79.868319\nAu -14.448725 78.112816 81.765655\nAu -66.584893 -14.910226 81.948992\nAu -84.314734 21.225954 84.029665\nAu 77.351188 -34.450815 86.315902\nAu 59.621347 1.685365 88.396575\nAu 41.891506 37.821545 90.477248\nAu -10.244662 -55.201497 90.660585\nAu 24.161665 73.957726 92.557921\nAu -27.974503 -19.065317 92.741258\nAu -45.704344 17.070864 94.821931\nAu 28.365728 -59.356587 101.452851\nAu 10.635887 -23.220407 103.533524\nAu -7.093954 12.915774 105.614197\nAu -24.823795 49.051954 107.694870\nAu 31.516436 8.760683 116.406463\n" }, { "name": "Au-FCC-39-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (39-linker), nanometres\nAu -4.439877 -39.787717 -137.478544\nAu 31.780205 34.493440 -135.289860\nAu -47.740372 11.906255 -134.470157\nAu 30.609209 -11.330874 -121.990010\nAu -48.911368 -33.918059 -121.170307\nAu -12.691286 40.363098 -118.981623\nAu 29.438213 -57.155188 -108.690161\nAu -50.082364 -79.742374 -107.870458\nAu 65.658295 17.125969 -106.501477\nAu -13.862282 -5.461216 -105.681773\nAu -93.382859 -28.048402 -104.862070\nAu 22.357800 68.819941 -103.493089\nAu -57.162777 46.232756 -102.673386\nAu 28.267216 -102.979503 -95.390311\nAu 64.487298 -28.698345 -93.201627\nAu -15.033279 -51.285531 -92.381924\nAu 100.707380 45.582812 -91.012943\nAu 21.186803 22.995627 -90.193240\nAu -58.333774 0.408441 -89.373537\nAu 57.406885 97.276784 -88.004556\nAu -22.113692 74.689599 -87.184852\nAu -101.634269 52.102413 -86.365149\nAu 63.316302 -74.522659 -79.901778\nAu -16.204275 -97.109845 -79.082075\nAu 99.536384 -0.241502 -77.713094\nAu 20.015807 -22.828687 -76.893390\nAu -59.504770 -45.415873 -76.073687\nAu 56.235889 51.452470 -74.704706\nAu -23.284688 28.865284 -73.885003\nAu -102.805265 6.278099 -73.065300\nAu 12.935394 103.146442 -71.696319\nAu -66.585183 80.559256 -70.876616\nAu 98.365388 -46.065816 -64.413244\nAu 18.844811 -68.653002 -63.593541\nAu -60.675766 -91.240187 -62.773838\nAu 55.064893 5.628156 -61.404857\nAu -24.455684 -16.959030 -60.585154\nAu -103.976261 -39.546215 -59.765450\nAu 91.284975 79.909313 -59.216173\nAu 11.764398 57.322128 -58.396469\nAu -67.756179 34.734942 -57.576766\nAu -31.536097 109.016100 -55.388082\nAu 97.194392 -91.890131 -51.113395\nAu 17.673815 -114.477316 -50.293692\nAu 133.414474 -17.608973 -48.924711\nAu 53.893897 -40.196159 -48.105007\nAu -25.626680 -62.783344 -47.285304\nAu -105.147257 -85.370529 -46.465601\nAu 90.113979 34.084999 -45.916323\nAu 10.593402 11.497813 -45.096620\nAu -68.927175 -11.089372 -44.276917\nAu 46.813484 85.778971 -42.907936\nAu -32.707093 63.191785 -42.088232\nAu -112.227670 40.604600 -41.268529\nAu 3.512989 137.472943 -39.899548\nAu -76.007588 114.885757 -39.079845\nAu 52.722900 -86.020473 -34.805158\nAu -26.797676 -108.607658 -33.985455\nAu 88.942982 -11.739316 -32.616474\nAu 9.422405 -34.326501 -31.796770\nAu -70.098171 -56.913686 -30.977067\nAu 125.163064 62.541842 -30.427790\nAu 45.642487 39.954656 -29.608086\nAu -33.878090 17.367471 -28.788383\nAu -113.398666 -5.219714 -27.968680\nAu 81.862569 114.235814 -27.419402\nAu 2.341992 91.648628 -26.599699\nAu -77.178585 69.061443 -25.779996\nAu 51.551904 -131.844787 -21.505309\nAu 87.771986 -57.563630 -19.316624\nAu 8.251409 -80.150815 -18.496921\nAu -71.269168 -102.738000 -17.677218\nAu 123.992068 16.717528 -17.127940\nAu 44.471491 -5.869658 -16.308237\nAu -35.049086 -28.456843 -15.488534\nAu -114.569663 -51.044028 -14.668830\nAu 80.691573 68.411500 -14.119553\nAu 1.170996 45.824314 -13.299849\nAu -78.349581 23.237129 -12.480146\nAu 37.391078 120.105472 -11.111165\nAu -42.129499 97.518286 -10.291462\nAu -121.650076 74.931101 -9.471759\nAu 86.600990 -103.387944 -6.016775\nAu 7.080413 -125.975129 -5.197072\nAu 122.821072 -29.106787 -3.828091\nAu 43.300495 -51.693972 -3.008387\nAu -36.220082 -74.281157 -2.188684\nAu 79.520577 22.587185 -0.819703\nAu 0.000000 0.000000 0.000000\nAu -79.520577 -22.587185 0.819703\nAu 36.220082 74.281157 2.188684\nAu -43.300495 51.693972 3.008387\nAu -122.821072 29.106787 3.828091\nAu -7.080413 125.975129 5.197072\nAu -86.600990 103.387944 6.016775\nAu 121.650076 -74.931101 9.471759\nAu 42.129499 -97.518286 10.291462\nAu -37.391078 -120.105472 11.111165\nAu 78.349581 -23.237129 12.480146\nAu -1.170996 -45.824314 13.299849\nAu -80.691573 -68.411500 14.119553\nAu 114.569663 51.044028 14.668830\nAu 35.049086 28.456843 15.488534\nAu -44.471491 5.869658 16.308237\nAu -123.992068 -16.717528 17.127940\nAu 71.269168 102.738000 17.677218\nAu -8.251409 80.150815 18.496921\nAu -87.771986 57.563630 19.316624\nAu -51.551904 131.844787 21.505309\nAu 77.178585 -69.061443 25.779996\nAu -2.341992 -91.648628 26.599699\nAu -81.862569 -114.235814 27.419402\nAu 113.398666 5.219714 27.968680\nAu 33.878090 -17.367471 28.788383\nAu -45.642487 -39.954656 29.608086\nAu -125.163064 -62.541842 30.427790\nAu 70.098171 56.913686 30.977067\nAu -9.422405 34.326501 31.796770\nAu -88.942982 11.739316 32.616474\nAu 26.797676 108.607658 33.985455\nAu -52.722900 86.020473 34.805158\nAu 76.007588 -114.885757 39.079845\nAu -3.512989 -137.472943 39.899548\nAu 112.227670 -40.604600 41.268529\nAu 32.707093 -63.191785 42.088232\nAu -46.813484 -85.778971 42.907936\nAu 68.927175 11.089372 44.276917\nAu -10.593402 -11.497813 45.096620\nAu -90.113979 -34.084999 45.916323\nAu 105.147257 85.370529 46.465601\nAu 25.626680 62.783344 47.285304\nAu -53.893897 40.196159 48.105007\nAu -133.414474 17.608973 48.924711\nAu -17.673815 114.477316 50.293692\nAu -97.194392 91.890131 51.113395\nAu 31.536097 -109.016100 55.388082\nAu 67.756179 -34.734942 57.576766\nAu -11.764398 -57.322128 58.396469\nAu -91.284975 -79.909313 59.216173\nAu 103.976261 39.546215 59.765450\nAu 24.455684 16.959030 60.585154\nAu -55.064893 -5.628156 61.404857\nAu 60.675766 91.240187 62.773838\nAu -18.844811 68.653002 63.593541\nAu -98.365388 46.065816 64.413244\nAu 66.585183 -80.559256 70.876616\nAu -12.935394 -103.146442 71.696319\nAu 102.805265 -6.278099 73.065300\nAu 23.284688 -28.865284 73.885003\nAu -56.235889 -51.452470 74.704706\nAu 59.504770 45.415873 76.073687\nAu -20.015807 22.828687 76.893390\nAu -99.536384 0.241502 77.713094\nAu 16.204275 97.109845 79.082075\nAu -63.316302 74.522659 79.901778\nAu 101.634269 -52.102413 86.365149\nAu 22.113692 -74.689599 87.184852\nAu -57.406885 -97.276784 88.004556\nAu 58.333774 -0.408441 89.373537\nAu -21.186803 -22.995627 90.193240\nAu -100.707380 -45.582812 91.012943\nAu 15.033279 51.285531 92.381924\nAu -64.487298 28.698345 93.201627\nAu -28.267216 102.979503 95.390311\nAu 57.162777 -46.232756 102.673386\nAu -22.357800 -68.819941 103.493089\nAu 93.382859 28.048402 104.862070\nAu 13.862282 5.461216 105.681773\nAu -65.658295 -17.125969 106.501477\nAu 50.082364 79.742374 107.870458\nAu -29.438213 57.155188 108.690161\nAu 12.691286 -40.363098 118.981623\nAu 48.911368 33.918059 121.170307\nAu -30.609209 11.330874 121.990010\nAu 47.740372 -11.906255 134.470157\nAu -31.780205 -34.493440 135.289860\nAu 4.439877 39.787717 137.478544\n" }, { "name": "Au-FCC-52-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (52-linker), nanometres\nAu 40.455306 7.080778 -157.217209\nAu -3.771172 -55.301846 -152.746536\nAu -12.765956 -1.889623 -152.655494\nAu -21.760739 51.522601 -152.564452\nAu -65.987217 -10.860023 -148.093778\nAu 83.749600 -68.079951 -121.470756\nAu 74.754817 -14.667728 -121.379714\nAu 65.760034 38.744495 -121.288672\nAu 56.765251 92.156718 -121.197630\nAu 30.528339 -77.050352 -116.909041\nAu 21.533556 -23.638128 -116.817999\nAu 12.538772 29.774095 -116.726957\nAu 3.543989 83.186318 -116.635915\nAu -22.692922 -86.020752 -112.347325\nAu -31.687706 -32.608529 -112.256283\nAu -40.682489 20.803694 -112.165241\nAu -49.677272 74.215918 -112.074199\nAu -75.914184 -94.991152 -107.785610\nAu -84.908967 -41.578929 -107.694568\nAu -93.903750 11.833294 -107.603526\nAu -102.898534 65.245517 -107.512484\nAu 109.054328 -36.416234 -85.542220\nAu 100.059545 16.995989 -85.451178\nAu 91.064762 70.408212 -85.360136\nAu 64.827850 -98.798857 -81.071546\nAu 55.833067 -45.386634 -80.980504\nAu 46.838284 8.025589 -80.889462\nAu 37.843500 61.437812 -80.798420\nAu 28.848717 114.850035 -80.707378\nAu 11.606589 -107.769258 -76.509831\nAu 2.611806 -54.357034 -76.418789\nAu -6.382978 -0.944811 -76.327747\nAu -15.377761 52.467412 -76.236705\nAu -24.372544 105.879635 -76.145663\nAu -41.614673 -116.739658 -71.948115\nAu -50.609456 -63.327435 -71.857073\nAu -59.604239 -9.915212 -71.766031\nAu -68.599023 43.497012 -71.674989\nAu -77.593806 96.909235 -71.583947\nAu -103.830717 -72.297835 -67.295358\nAu -112.825501 -18.885612 -67.204316\nAu -121.820284 34.526611 -67.113274\nAu 143.353840 -58.164740 -49.704725\nAu 134.359056 -4.752517 -49.613683\nAu 125.364273 48.659707 -49.522641\nAu 116.369490 102.071930 -49.431599\nAu 99.127362 -120.547363 -45.234052\nAu 90.132578 -67.135140 -45.143010\nAu 81.137795 -13.722917 -45.051968\nAu 72.143012 39.689306 -44.960926\nAu 63.148228 93.101530 -44.869884\nAu 54.153445 146.513753 -44.778842\nAu 45.906100 -129.517763 -40.672336\nAu 36.911317 -76.105540 -40.581294\nAu 27.916533 -22.693317 -40.490252\nAu 18.921750 30.718906 -40.399210\nAu 9.926967 84.131129 -40.308168\nAu 0.932184 137.543352 -40.217126\nAu -7.315161 -138.488164 -36.110621\nAu -16.309945 -85.075941 -36.019579\nAu -25.304728 -31.663717 -35.928537\nAu -34.299511 21.748506 -35.837495\nAu -43.294295 75.160729 -35.746453\nAu -52.289078 128.572952 -35.655411\nAu -60.536423 -147.458564 -31.548905\nAu -69.531206 -94.046341 -31.457863\nAu -78.525989 -40.634118 -31.366821\nAu -87.520773 12.778106 -31.275779\nAu -96.515556 66.190329 -31.184737\nAu -105.510339 119.602552 -31.093695\nAu -122.752468 -103.016741 -26.896148\nAu -131.747251 -49.604518 -26.805106\nAu -140.742034 3.807705 -26.714064\nAu -149.736817 57.219928 -26.623022\nAu 159.663784 26.911201 -13.685146\nAu 124.432089 -88.883646 -9.305515\nAu 115.437306 -35.471423 -9.214473\nAu 106.442523 17.940801 -9.123431\nAu 97.447740 71.353024 -9.032389\nAu 88.452956 124.765247 -8.941347\nAu 71.210828 -97.854046 -4.743799\nAu 62.216045 -44.441823 -4.652757\nAu 53.221261 8.970400 -4.561715\nAu 44.226478 62.382623 -4.470674\nAu 35.231695 115.794847 -4.379632\nAu 26.984350 -160.236670 -0.273126\nAu 17.989567 -106.824446 -0.182084\nAu 8.994783 -53.412223 -0.091042\nAu 0.000000 0.000000 0.000000\nAu -8.994783 53.412223 0.091042\nAu -17.989567 106.824446 0.182084\nAu -26.984350 160.236670 0.273126\nAu -35.231695 -115.794847 4.379632\nAu -44.226478 -62.382623 4.470674\nAu -53.221261 -8.970400 4.561715\nAu -62.216045 44.441823 4.652757\nAu -71.210828 97.854046 4.743799\nAu -88.452956 -124.765247 8.941347\nAu -97.447740 -71.353024 9.032389\nAu -106.442523 -17.940801 9.123431\nAu -115.437306 35.471423 9.214473\nAu -124.432089 88.883646 9.305515\nAu -159.663784 -26.911201 13.685146\nAu 149.736817 -57.219928 26.623022\nAu 140.742034 -3.807705 26.714064\nAu 131.747251 49.604518 26.805106\nAu 122.752468 103.016741 26.896148\nAu 105.510339 -119.602552 31.093695\nAu 96.515556 -66.190329 31.184737\nAu 87.520773 -12.778106 31.275779\nAu 78.525989 40.634118 31.366821\nAu 69.531206 94.046341 31.457863\nAu 60.536423 147.458564 31.548905\nAu 52.289078 -128.572952 35.655411\nAu 43.294295 -75.160729 35.746453\nAu 34.299511 -21.748506 35.837495\nAu 25.304728 31.663717 35.928537\nAu 16.309945 85.075941 36.019579\nAu 7.315161 138.488164 36.110621\nAu -0.932184 -137.543352 40.217126\nAu -9.926967 -84.131129 40.308168\nAu -18.921750 -30.718906 40.399210\nAu -27.916533 22.693317 40.490252\nAu -36.911317 76.105540 40.581294\nAu -45.906100 129.517763 40.672336\nAu -54.153445 -146.513753 44.778842\nAu -63.148228 -93.101530 44.869884\nAu -72.143012 -39.689306 44.960926\nAu -81.137795 13.722917 45.051968\nAu -90.132578 67.135140 45.143010\nAu -99.127362 120.547363 45.234052\nAu -116.369490 -102.071930 49.431599\nAu -125.364273 -48.659707 49.522641\nAu -134.359056 4.752517 49.613683\nAu -143.353840 58.164740 49.704725\nAu 121.820284 -34.526611 67.113274\nAu 112.825501 18.885612 67.204316\nAu 103.830717 72.297835 67.295358\nAu 77.593806 -96.909235 71.583947\nAu 68.599023 -43.497012 71.674989\nAu 59.604239 9.915212 71.766031\nAu 50.609456 63.327435 71.857073\nAu 41.614673 116.739658 71.948115\nAu 24.372544 -105.879635 76.145663\nAu 15.377761 -52.467412 76.236705\nAu 6.382978 0.944811 76.327747\nAu -2.611806 54.357034 76.418789\nAu -11.606589 107.769258 76.509831\nAu -28.848717 -114.850035 80.707378\nAu -37.843500 -61.437812 80.798420\nAu -46.838284 -8.025589 80.889462\nAu -55.833067 45.386634 80.980504\nAu -64.827850 98.798857 81.071546\nAu -91.064762 -70.408212 85.360136\nAu -100.059545 -16.995989 85.451178\nAu -109.054328 36.416234 85.542220\nAu 102.898534 -65.245517 107.512484\nAu 93.903750 -11.833294 107.603526\nAu 84.908967 41.578929 107.694568\nAu 75.914184 94.991152 107.785610\nAu 49.677272 -74.215918 112.074199\nAu 40.682489 -20.803694 112.165241\nAu 31.687706 32.608529 112.256283\nAu 22.692922 86.020752 112.347325\nAu -3.543989 -83.186318 116.635915\nAu -12.538772 -29.774095 116.726957\nAu -21.533556 23.638128 116.817999\nAu -30.528339 77.050352 116.909041\nAu -56.765251 -92.156718 121.197630\nAu -65.760034 -38.744495 121.288672\nAu -74.754817 14.667728 121.379714\nAu -83.749600 68.079951 121.470756\nAu 65.987217 10.860023 148.093778\nAu 21.760739 -51.522601 152.564452\nAu 12.765956 1.889623 152.655494\nAu 3.771172 55.301846 152.746536\nAu -40.455306 -7.080778 157.217209\n" } ], "options": [ { "label": "A", "value": "13-linker (Au-FCC-13-linker.xyz)" }, { "label": "B", "value": "26-linker (Au-FCC-26-linker.xyz)" }, { "label": "C", "value": "39-linker (Au-FCC-39-linker.xyz)" }, { "label": "D", "value": "52-linker (Au-FCC-52-linker.xyz)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SL-DES-NN", "family": "superlattice_design", "ability": "design", "question": "The four XYZ files list the gold-nanoparticle centres (nm) of model crystallites of DNA-linked gold-nanoparticle superlattices assembled with four different duplex DNA linkers; each file is named after its linker and was built from that linker's published SAXS unit-cell size. Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. You must choose one linker for a new superlattice such that the centre-to-centre nearest-neighbour spacing of the particles is closest to 45 nm. Which linker should you choose?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "inputs": [ { "name": "Au-FCC-13-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (13-linker), nanometres\nAu -20.586254 -13.158215 -94.253448\nAu 18.591315 27.073863 -91.662500\nAu 9.017075 -3.285277 -85.333079\nAu -24.179019 42.073197 -84.414845\nAu -0.557165 -33.644416 -79.003657\nAu -33.753259 11.714058 -78.085423\nAu 38.620404 6.587661 -76.412709\nAu 5.424310 51.946136 -75.494476\nAu -10.131405 -64.003556 -72.674235\nAu -43.327499 -18.645082 -71.756002\nAu 29.046164 -23.771478 -70.083287\nAu -4.149930 21.586996 -69.165054\nAu 68.223733 16.460600 -67.492339\nAu 35.027639 61.819074 -66.574106\nAu -52.901738 -49.004221 -65.426580\nAu 19.471925 -54.130618 -63.753866\nAu -13.724169 -8.772143 -62.835632\nAu -46.920264 36.586331 -61.917399\nAu 58.649493 -13.898540 -61.162918\nAu 25.453399 31.459934 -60.244684\nAu -7.742695 76.818409 -59.326451\nAu -23.298409 -39.131283 -56.506210\nAu -56.494503 6.227191 -55.587977\nAu 49.075254 -44.257679 -54.833496\nAu 15.879160 1.100795 -53.915263\nAu -17.316934 46.459269 -52.997029\nAu 55.056729 41.332873 -51.324315\nAu -32.872649 -69.490423 -50.176789\nAu -66.068743 -24.131948 -49.258555\nAu 39.501014 -74.616819 -48.504074\nAu 6.304920 -29.258345 -47.585841\nAu -26.891174 16.100130 -46.667607\nAu 78.678583 -34.384741 -45.913126\nAu -60.087268 61.458604 -45.749374\nAu 45.482489 10.973733 -44.994893\nAu 12.286395 56.332207 -44.076660\nAu -3.269320 -59.617484 -41.256419\nAu -36.465414 -14.259010 -40.338186\nAu -69.661508 31.099464 -39.419952\nAu 35.908249 -19.385406 -38.665471\nAu 2.712155 25.973068 -37.747238\nAu -30.483939 71.331542 -36.829004\nAu 75.085818 20.846671 -36.074523\nAu 41.889724 66.205146 -35.156290\nAu -12.843560 -89.976624 -34.926997\nAu -46.039654 -44.618150 -34.008764\nAu -79.235748 0.740325 -33.090531\nAu 26.334009 -49.744546 -32.336050\nAu -6.862085 -4.386072 -31.417816\nAu -40.058179 40.972403 -30.499583\nAu 65.511578 -9.512468 -29.745102\nAu 32.315484 35.846006 -28.826868\nAu -0.880610 81.204480 -27.908635\nAu -55.613893 -74.977289 -27.679342\nAu -88.809987 -29.618815 -26.761109\nAu 16.759770 -80.103686 -26.006628\nAu -16.436324 -34.745211 -25.088394\nAu -49.632419 10.613263 -24.170161\nAu 55.937338 -39.871608 -23.415680\nAu 22.741244 5.486867 -22.497446\nAu -10.454850 50.845341 -21.579213\nAu 95.114907 0.360470 -20.824732\nAu 61.918813 45.718944 -19.906499\nAu 28.722719 91.077419 -18.988265\nAu -26.010564 -65.104351 -18.758973\nAu -59.206658 -19.745877 -17.840739\nAu 46.363099 -70.230747 -17.086258\nAu -92.402752 25.612598 -16.922506\nAu 13.167005 -24.872273 -16.168025\nAu -20.029089 20.486201 -15.249791\nAu 85.540668 -29.998669 -14.495310\nAu -53.225183 65.844676 -14.331558\nAu 52.344574 15.359805 -13.577077\nAu 19.148479 60.718279 -12.658843\nAu -68.780898 -50.105016 -11.511317\nAu 3.592765 -55.231413 -9.838603\nAu -29.603329 -9.872938 -8.920370\nAu 75.966428 -60.357809 -8.165889\nAu -62.799423 35.485536 -8.002136\nAu 42.770334 -14.999335 -7.247655\nAu 9.574240 30.359140 -6.329422\nAu -23.621854 75.717614 -5.411188\nAu 81.947903 25.232743 -4.656707\nAu 48.751809 70.591217 -3.738474\nAu -5.981475 -85.590552 -3.509181\nAu -39.177569 -40.232078 -2.590948\nAu -72.373663 5.126396 -1.672714\nAu 33.196094 -45.358474 -0.918233\nAu 0.000000 0.000000 0.000000\nAu -33.196094 45.358474 0.918233\nAu 72.373663 -5.126396 1.672714\nAu 39.177569 40.232078 2.590948\nAu 5.981475 85.590552 3.509181\nAu -48.751809 -70.591217 3.738474\nAu -81.947903 -25.232743 4.656707\nAu 23.621854 -75.717614 5.411188\nAu -9.574240 -30.359140 6.329422\nAu -42.770334 14.999335 7.247655\nAu 62.799423 -35.485536 8.002136\nAu -75.966428 60.357809 8.165889\nAu 29.603329 9.872938 8.920370\nAu -3.592765 55.231413 9.838603\nAu 68.780898 50.105016 11.511317\nAu -19.148479 -60.718279 12.658843\nAu -52.344574 -15.359805 13.577077\nAu 53.225183 -65.844676 14.331558\nAu -85.540668 29.998669 14.495310\nAu 20.029089 -20.486201 15.249791\nAu -13.167005 24.872273 16.168025\nAu 92.402752 -25.612598 16.922506\nAu -46.363099 70.230747 17.086258\nAu 59.206658 19.745877 17.840739\nAu 26.010564 65.104351 18.758973\nAu -28.722719 -91.077419 18.988265\nAu -61.918813 -45.718944 19.906499\nAu -95.114907 -0.360470 20.824732\nAu 10.454850 -50.845341 21.579213\nAu -22.741244 -5.486867 22.497446\nAu -55.937338 39.871608 23.415680\nAu 49.632419 -10.613263 24.170161\nAu 16.436324 34.745211 25.088394\nAu -16.759770 80.103686 26.006628\nAu 88.809987 29.618815 26.761109\nAu 55.613893 74.977289 27.679342\nAu 0.880610 -81.204480 27.908635\nAu -32.315484 -35.846006 28.826868\nAu -65.511578 9.512468 29.745102\nAu 40.058179 -40.972403 30.499583\nAu 6.862085 4.386072 31.417816\nAu -26.334009 49.744546 32.336050\nAu 79.235748 -0.740325 33.090531\nAu 46.039654 44.618150 34.008764\nAu 12.843560 89.976624 34.926997\nAu -41.889724 -66.205146 35.156290\nAu -75.085818 -20.846671 36.074523\nAu 30.483939 -71.331542 36.829004\nAu -2.712155 -25.973068 37.747238\nAu -35.908249 19.385406 38.665471\nAu 69.661508 -31.099464 39.419952\nAu 36.465414 14.259010 40.338186\nAu 3.269320 59.617484 41.256419\nAu -12.286395 -56.332207 44.076660\nAu -45.482489 -10.973733 44.994893\nAu 60.087268 -61.458604 45.749374\nAu -78.678583 34.384741 45.913126\nAu 26.891174 -16.100130 46.667607\nAu -6.304920 29.258345 47.585841\nAu -39.501014 74.616819 48.504074\nAu 66.068743 24.131948 49.258555\nAu 32.872649 69.490423 50.176789\nAu -55.056729 -41.332873 51.324315\nAu 17.316934 -46.459269 52.997029\nAu -15.879160 -1.100795 53.915263\nAu -49.075254 44.257679 54.833496\nAu 56.494503 -6.227191 55.587977\nAu 23.298409 39.131283 56.506210\nAu 7.742695 -76.818409 59.326451\nAu -25.453399 -31.459934 60.244684\nAu -58.649493 13.898540 61.162918\nAu 46.920264 -36.586331 61.917399\nAu 13.724169 8.772143 62.835632\nAu -19.471925 54.130618 63.753866\nAu 52.901738 49.004221 65.426580\nAu -35.027639 -61.819074 66.574106\nAu -68.223733 -16.460600 67.492339\nAu 4.149930 -21.586996 69.165054\nAu -29.046164 23.771478 70.083287\nAu 43.327499 18.645082 71.756002\nAu 10.131405 64.003556 72.674235\nAu -5.424310 -51.946136 75.494476\nAu -38.620404 -6.587661 76.412709\nAu 33.753259 -11.714058 78.085423\nAu 0.557165 33.644416 79.003657\nAu 24.179019 -42.073197 84.414845\nAu -9.017075 3.285277 85.333079\nAu -18.591315 -27.073863 91.662500\nAu 20.586254 13.158215 94.253448\n" }, { "name": "Au-FCC-26-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (26-linker), nanometres\nAu -31.516436 -8.760683 -116.406463\nAu 24.823795 -49.051954 -107.694870\nAu 7.093954 -12.915774 -105.614197\nAu -10.635887 23.220407 -103.533524\nAu -28.365728 59.356587 -101.452851\nAu 45.704344 -17.070864 -94.821931\nAu 27.974503 19.065317 -92.741258\nAu -24.161665 -73.957726 -92.557921\nAu 10.244662 55.201497 -90.660585\nAu -41.891506 -37.821545 -90.477248\nAu -59.621347 -1.685365 -88.396575\nAu -77.351188 34.450815 -86.315902\nAu 84.314734 -21.225954 -84.029665\nAu 66.584893 14.910226 -81.948992\nAu 14.448725 -78.112816 -81.765655\nAu 48.855052 51.046407 -79.868319\nAu -3.281116 -41.976636 -79.684982\nAu 31.125210 87.182587 -77.787646\nAu -21.010957 -5.840455 -77.604309\nAu -38.740799 30.295725 -75.523636\nAu -56.470640 66.431905 -73.442963\nAu 53.059115 -82.267907 -70.973388\nAu 87.465441 46.891316 -69.076052\nAu 35.329274 -46.131726 -68.892716\nAu 17.599433 -9.995546 -66.812043\nAu -0.130409 26.140635 -64.731370\nAu -52.266576 -66.882408 -64.548033\nAu -17.860250 62.276815 -62.650697\nAu -69.996417 -30.746227 -62.467360\nAu -35.590091 98.412995 -60.570024\nAu -87.726259 5.389953 -60.386687\nAu 73.939664 -50.286816 -58.100449\nAu 56.209823 -14.150636 -56.019776\nAu 4.073655 -107.173678 -55.836440\nAu 38.479981 21.985544 -53.939103\nAu -13.656186 -71.037498 -53.755767\nAu 20.750140 58.121725 -51.858430\nAu -31.386027 -34.901318 -51.675094\nAu 3.020299 94.257905 -49.777758\nAu -49.115869 1.234863 -49.594421\nAu -66.845710 37.371043 -47.513748\nAu -84.575551 73.507223 -45.433075\nAu 94.820213 -18.305726 -45.227510\nAu 77.090371 17.830454 -43.146837\nAu 24.954204 -75.192588 -42.963500\nAu 59.360530 53.966634 -41.066164\nAu 7.224363 -39.056408 -40.882827\nAu 41.630689 90.102815 -38.985491\nAu -10.505479 -2.920228 -38.802154\nAu -62.641646 -95.943270 -38.618818\nAu -28.235320 33.215953 -36.721481\nAu -80.371488 -59.807090 -36.538145\nAu -45.965161 69.352133 -34.640809\nAu -98.101329 -23.670909 -34.457472\nAu -115.831170 12.465271 -32.376799\nAu 115.700761 13.675364 -32.354571\nAu 63.564594 -79.347679 -32.171234\nAu 97.970920 49.811544 -30.273898\nAu 45.834752 -43.211498 -30.090561\nAu 80.241079 85.947724 -28.193225\nAu 28.104911 -7.075318 -28.009888\nAu -24.031256 -100.098360 -27.826551\nAu 10.375070 29.060862 -25.929215\nAu -41.761098 -63.962180 -25.745878\nAu -7.354771 65.197043 -23.848542\nAu -59.490939 -27.826000 -23.665205\nAu -25.084612 101.333223 -21.767869\nAu -77.220780 8.310181 -21.584533\nAu -94.950621 44.446361 -19.503860\nAu 84.445142 -47.366589 -19.298295\nAu 66.715301 -11.230408 -17.217622\nAu 14.579134 -104.253451 -17.034285\nAu 48.985460 24.905772 -15.136949\nAu -3.150708 -68.117270 -14.953612\nAu 31.255619 61.041952 -13.056276\nAu -20.880549 -31.981090 -12.872939\nAu 13.525778 97.178133 -10.975603\nAu -38.610390 4.155090 -10.792266\nAu -56.340231 40.291271 -8.711593\nAu -108.476399 -52.731772 -8.528256\nAu -74.070072 76.427451 -6.630920\nAu 105.325691 -15.385499 -6.425356\nAu 53.189524 -108.408541 -6.242019\nAu 87.595850 20.750682 -4.344683\nAu 35.459682 -72.272361 -4.161346\nAu 69.866009 56.886862 -2.264010\nAu 17.729841 -36.136180 -2.080673\nAu 52.136168 93.023042 -0.183337\nAu 0.000000 0.000000 0.000000\nAu -52.136168 -93.023042 0.183337\nAu -17.729841 36.136180 2.080673\nAu -69.866009 -56.886862 2.264010\nAu -35.459682 72.272361 4.161346\nAu -87.595850 -20.750682 4.344683\nAu -53.189524 108.408541 6.242019\nAu -105.325691 15.385499 6.425356\nAu 74.070072 -76.427451 6.630920\nAu 108.476399 52.731772 8.528256\nAu 56.340231 -40.291271 8.711593\nAu 38.610390 -4.155090 10.792266\nAu -13.525778 -97.178133 10.975603\nAu 20.880549 31.981090 12.872939\nAu -31.255619 -61.041952 13.056276\nAu 3.150708 68.117270 14.953612\nAu -48.985460 -24.905772 15.136949\nAu -14.579134 104.253451 17.034285\nAu -66.715301 11.230408 17.217622\nAu -84.445142 47.366589 19.298295\nAu 94.950621 -44.446361 19.503860\nAu 77.220780 -8.310181 21.584533\nAu 25.084612 -101.333223 21.767869\nAu 59.490939 27.826000 23.665205\nAu 7.354771 -65.197043 23.848542\nAu 41.761098 63.962180 25.745878\nAu -10.375070 -29.060862 25.929215\nAu 24.031256 100.098360 27.826551\nAu -28.104911 7.075318 28.009888\nAu -80.241079 -85.947724 28.193225\nAu -45.834752 43.211498 30.090561\nAu -97.970920 -49.811544 30.273898\nAu -63.564594 79.347679 32.171234\nAu -115.700761 -13.675364 32.354571\nAu 115.831170 -12.465271 32.376799\nAu 98.101329 23.670909 34.457472\nAu 45.965161 -69.352133 34.640809\nAu 80.371488 59.807090 36.538145\nAu 28.235320 -33.215953 36.721481\nAu 62.641646 95.943270 38.618818\nAu 10.505479 2.920228 38.802154\nAu -41.630689 -90.102815 38.985491\nAu -7.224363 39.056408 40.882827\nAu -59.360530 -53.966634 41.066164\nAu -24.954204 75.192588 42.963500\nAu -77.090371 -17.830454 43.146837\nAu -94.820213 18.305726 45.227510\nAu 84.575551 -73.507223 45.433075\nAu 66.845710 -37.371043 47.513748\nAu 49.115869 -1.234863 49.594421\nAu -3.020299 -94.257905 49.777758\nAu 31.386027 34.901318 51.675094\nAu -20.750140 -58.121725 51.858430\nAu 13.656186 71.037498 53.755767\nAu -38.479981 -21.985544 53.939103\nAu -4.073655 107.173678 55.836440\nAu -56.209823 14.150636 56.019776\nAu -73.939664 50.286816 58.100449\nAu 87.726259 -5.389953 60.386687\nAu 35.590091 -98.412995 60.570024\nAu 69.996417 30.746227 62.467360\nAu 17.860250 -62.276815 62.650697\nAu 52.266576 66.882408 64.548033\nAu 0.130409 -26.140635 64.731370\nAu -17.599433 9.995546 66.812043\nAu -35.329274 46.131726 68.892716\nAu -87.465441 -46.891316 69.076052\nAu -53.059115 82.267907 70.973388\nAu 56.470640 -66.431905 73.442963\nAu 38.740799 -30.295725 75.523636\nAu 21.010957 5.840455 77.604309\nAu -31.125210 -87.182587 77.787646\nAu 3.281116 41.976636 79.684982\nAu -48.855052 -51.046407 79.868319\nAu -14.448725 78.112816 81.765655\nAu -66.584893 -14.910226 81.948992\nAu -84.314734 21.225954 84.029665\nAu 77.351188 -34.450815 86.315902\nAu 59.621347 1.685365 88.396575\nAu 41.891506 37.821545 90.477248\nAu -10.244662 -55.201497 90.660585\nAu 24.161665 73.957726 92.557921\nAu -27.974503 -19.065317 92.741258\nAu -45.704344 17.070864 94.821931\nAu 28.365728 -59.356587 101.452851\nAu 10.635887 -23.220407 103.533524\nAu -7.093954 12.915774 105.614197\nAu -24.823795 49.051954 107.694870\nAu 31.516436 8.760683 116.406463\n" }, { "name": "Au-FCC-39-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (39-linker), nanometres\nAu -4.439877 -39.787717 -137.478544\nAu 31.780205 34.493440 -135.289860\nAu -47.740372 11.906255 -134.470157\nAu 30.609209 -11.330874 -121.990010\nAu -48.911368 -33.918059 -121.170307\nAu -12.691286 40.363098 -118.981623\nAu 29.438213 -57.155188 -108.690161\nAu -50.082364 -79.742374 -107.870458\nAu 65.658295 17.125969 -106.501477\nAu -13.862282 -5.461216 -105.681773\nAu -93.382859 -28.048402 -104.862070\nAu 22.357800 68.819941 -103.493089\nAu -57.162777 46.232756 -102.673386\nAu 28.267216 -102.979503 -95.390311\nAu 64.487298 -28.698345 -93.201627\nAu -15.033279 -51.285531 -92.381924\nAu 100.707380 45.582812 -91.012943\nAu 21.186803 22.995627 -90.193240\nAu -58.333774 0.408441 -89.373537\nAu 57.406885 97.276784 -88.004556\nAu -22.113692 74.689599 -87.184852\nAu -101.634269 52.102413 -86.365149\nAu 63.316302 -74.522659 -79.901778\nAu -16.204275 -97.109845 -79.082075\nAu 99.536384 -0.241502 -77.713094\nAu 20.015807 -22.828687 -76.893390\nAu -59.504770 -45.415873 -76.073687\nAu 56.235889 51.452470 -74.704706\nAu -23.284688 28.865284 -73.885003\nAu -102.805265 6.278099 -73.065300\nAu 12.935394 103.146442 -71.696319\nAu -66.585183 80.559256 -70.876616\nAu 98.365388 -46.065816 -64.413244\nAu 18.844811 -68.653002 -63.593541\nAu -60.675766 -91.240187 -62.773838\nAu 55.064893 5.628156 -61.404857\nAu -24.455684 -16.959030 -60.585154\nAu -103.976261 -39.546215 -59.765450\nAu 91.284975 79.909313 -59.216173\nAu 11.764398 57.322128 -58.396469\nAu -67.756179 34.734942 -57.576766\nAu -31.536097 109.016100 -55.388082\nAu 97.194392 -91.890131 -51.113395\nAu 17.673815 -114.477316 -50.293692\nAu 133.414474 -17.608973 -48.924711\nAu 53.893897 -40.196159 -48.105007\nAu -25.626680 -62.783344 -47.285304\nAu -105.147257 -85.370529 -46.465601\nAu 90.113979 34.084999 -45.916323\nAu 10.593402 11.497813 -45.096620\nAu -68.927175 -11.089372 -44.276917\nAu 46.813484 85.778971 -42.907936\nAu -32.707093 63.191785 -42.088232\nAu -112.227670 40.604600 -41.268529\nAu 3.512989 137.472943 -39.899548\nAu -76.007588 114.885757 -39.079845\nAu 52.722900 -86.020473 -34.805158\nAu -26.797676 -108.607658 -33.985455\nAu 88.942982 -11.739316 -32.616474\nAu 9.422405 -34.326501 -31.796770\nAu -70.098171 -56.913686 -30.977067\nAu 125.163064 62.541842 -30.427790\nAu 45.642487 39.954656 -29.608086\nAu -33.878090 17.367471 -28.788383\nAu -113.398666 -5.219714 -27.968680\nAu 81.862569 114.235814 -27.419402\nAu 2.341992 91.648628 -26.599699\nAu -77.178585 69.061443 -25.779996\nAu 51.551904 -131.844787 -21.505309\nAu 87.771986 -57.563630 -19.316624\nAu 8.251409 -80.150815 -18.496921\nAu -71.269168 -102.738000 -17.677218\nAu 123.992068 16.717528 -17.127940\nAu 44.471491 -5.869658 -16.308237\nAu -35.049086 -28.456843 -15.488534\nAu -114.569663 -51.044028 -14.668830\nAu 80.691573 68.411500 -14.119553\nAu 1.170996 45.824314 -13.299849\nAu -78.349581 23.237129 -12.480146\nAu 37.391078 120.105472 -11.111165\nAu -42.129499 97.518286 -10.291462\nAu -121.650076 74.931101 -9.471759\nAu 86.600990 -103.387944 -6.016775\nAu 7.080413 -125.975129 -5.197072\nAu 122.821072 -29.106787 -3.828091\nAu 43.300495 -51.693972 -3.008387\nAu -36.220082 -74.281157 -2.188684\nAu 79.520577 22.587185 -0.819703\nAu 0.000000 0.000000 0.000000\nAu -79.520577 -22.587185 0.819703\nAu 36.220082 74.281157 2.188684\nAu -43.300495 51.693972 3.008387\nAu -122.821072 29.106787 3.828091\nAu -7.080413 125.975129 5.197072\nAu -86.600990 103.387944 6.016775\nAu 121.650076 -74.931101 9.471759\nAu 42.129499 -97.518286 10.291462\nAu -37.391078 -120.105472 11.111165\nAu 78.349581 -23.237129 12.480146\nAu -1.170996 -45.824314 13.299849\nAu -80.691573 -68.411500 14.119553\nAu 114.569663 51.044028 14.668830\nAu 35.049086 28.456843 15.488534\nAu -44.471491 5.869658 16.308237\nAu -123.992068 -16.717528 17.127940\nAu 71.269168 102.738000 17.677218\nAu -8.251409 80.150815 18.496921\nAu -87.771986 57.563630 19.316624\nAu -51.551904 131.844787 21.505309\nAu 77.178585 -69.061443 25.779996\nAu -2.341992 -91.648628 26.599699\nAu -81.862569 -114.235814 27.419402\nAu 113.398666 5.219714 27.968680\nAu 33.878090 -17.367471 28.788383\nAu -45.642487 -39.954656 29.608086\nAu -125.163064 -62.541842 30.427790\nAu 70.098171 56.913686 30.977067\nAu -9.422405 34.326501 31.796770\nAu -88.942982 11.739316 32.616474\nAu 26.797676 108.607658 33.985455\nAu -52.722900 86.020473 34.805158\nAu 76.007588 -114.885757 39.079845\nAu -3.512989 -137.472943 39.899548\nAu 112.227670 -40.604600 41.268529\nAu 32.707093 -63.191785 42.088232\nAu -46.813484 -85.778971 42.907936\nAu 68.927175 11.089372 44.276917\nAu -10.593402 -11.497813 45.096620\nAu -90.113979 -34.084999 45.916323\nAu 105.147257 85.370529 46.465601\nAu 25.626680 62.783344 47.285304\nAu -53.893897 40.196159 48.105007\nAu -133.414474 17.608973 48.924711\nAu -17.673815 114.477316 50.293692\nAu -97.194392 91.890131 51.113395\nAu 31.536097 -109.016100 55.388082\nAu 67.756179 -34.734942 57.576766\nAu -11.764398 -57.322128 58.396469\nAu -91.284975 -79.909313 59.216173\nAu 103.976261 39.546215 59.765450\nAu 24.455684 16.959030 60.585154\nAu -55.064893 -5.628156 61.404857\nAu 60.675766 91.240187 62.773838\nAu -18.844811 68.653002 63.593541\nAu -98.365388 46.065816 64.413244\nAu 66.585183 -80.559256 70.876616\nAu -12.935394 -103.146442 71.696319\nAu 102.805265 -6.278099 73.065300\nAu 23.284688 -28.865284 73.885003\nAu -56.235889 -51.452470 74.704706\nAu 59.504770 45.415873 76.073687\nAu -20.015807 22.828687 76.893390\nAu -99.536384 0.241502 77.713094\nAu 16.204275 97.109845 79.082075\nAu -63.316302 74.522659 79.901778\nAu 101.634269 -52.102413 86.365149\nAu 22.113692 -74.689599 87.184852\nAu -57.406885 -97.276784 88.004556\nAu 58.333774 -0.408441 89.373537\nAu -21.186803 -22.995627 90.193240\nAu -100.707380 -45.582812 91.012943\nAu 15.033279 51.285531 92.381924\nAu -64.487298 28.698345 93.201627\nAu -28.267216 102.979503 95.390311\nAu 57.162777 -46.232756 102.673386\nAu -22.357800 -68.819941 103.493089\nAu 93.382859 28.048402 104.862070\nAu 13.862282 5.461216 105.681773\nAu -65.658295 -17.125969 106.501477\nAu 50.082364 79.742374 107.870458\nAu -29.438213 57.155188 108.690161\nAu 12.691286 -40.363098 118.981623\nAu 48.911368 33.918059 121.170307\nAu -30.609209 11.330874 121.990010\nAu 47.740372 -11.906255 134.470157\nAu -31.780205 -34.493440 135.289860\nAu 4.439877 39.787717 137.478544\n" }, { "name": "Au-FCC-52-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (52-linker), nanometres\nAu 40.455306 7.080778 -157.217209\nAu -3.771172 -55.301846 -152.746536\nAu -12.765956 -1.889623 -152.655494\nAu -21.760739 51.522601 -152.564452\nAu -65.987217 -10.860023 -148.093778\nAu 83.749600 -68.079951 -121.470756\nAu 74.754817 -14.667728 -121.379714\nAu 65.760034 38.744495 -121.288672\nAu 56.765251 92.156718 -121.197630\nAu 30.528339 -77.050352 -116.909041\nAu 21.533556 -23.638128 -116.817999\nAu 12.538772 29.774095 -116.726957\nAu 3.543989 83.186318 -116.635915\nAu -22.692922 -86.020752 -112.347325\nAu -31.687706 -32.608529 -112.256283\nAu -40.682489 20.803694 -112.165241\nAu -49.677272 74.215918 -112.074199\nAu -75.914184 -94.991152 -107.785610\nAu -84.908967 -41.578929 -107.694568\nAu -93.903750 11.833294 -107.603526\nAu -102.898534 65.245517 -107.512484\nAu 109.054328 -36.416234 -85.542220\nAu 100.059545 16.995989 -85.451178\nAu 91.064762 70.408212 -85.360136\nAu 64.827850 -98.798857 -81.071546\nAu 55.833067 -45.386634 -80.980504\nAu 46.838284 8.025589 -80.889462\nAu 37.843500 61.437812 -80.798420\nAu 28.848717 114.850035 -80.707378\nAu 11.606589 -107.769258 -76.509831\nAu 2.611806 -54.357034 -76.418789\nAu -6.382978 -0.944811 -76.327747\nAu -15.377761 52.467412 -76.236705\nAu -24.372544 105.879635 -76.145663\nAu -41.614673 -116.739658 -71.948115\nAu -50.609456 -63.327435 -71.857073\nAu -59.604239 -9.915212 -71.766031\nAu -68.599023 43.497012 -71.674989\nAu -77.593806 96.909235 -71.583947\nAu -103.830717 -72.297835 -67.295358\nAu -112.825501 -18.885612 -67.204316\nAu -121.820284 34.526611 -67.113274\nAu 143.353840 -58.164740 -49.704725\nAu 134.359056 -4.752517 -49.613683\nAu 125.364273 48.659707 -49.522641\nAu 116.369490 102.071930 -49.431599\nAu 99.127362 -120.547363 -45.234052\nAu 90.132578 -67.135140 -45.143010\nAu 81.137795 -13.722917 -45.051968\nAu 72.143012 39.689306 -44.960926\nAu 63.148228 93.101530 -44.869884\nAu 54.153445 146.513753 -44.778842\nAu 45.906100 -129.517763 -40.672336\nAu 36.911317 -76.105540 -40.581294\nAu 27.916533 -22.693317 -40.490252\nAu 18.921750 30.718906 -40.399210\nAu 9.926967 84.131129 -40.308168\nAu 0.932184 137.543352 -40.217126\nAu -7.315161 -138.488164 -36.110621\nAu -16.309945 -85.075941 -36.019579\nAu -25.304728 -31.663717 -35.928537\nAu -34.299511 21.748506 -35.837495\nAu -43.294295 75.160729 -35.746453\nAu -52.289078 128.572952 -35.655411\nAu -60.536423 -147.458564 -31.548905\nAu -69.531206 -94.046341 -31.457863\nAu -78.525989 -40.634118 -31.366821\nAu -87.520773 12.778106 -31.275779\nAu -96.515556 66.190329 -31.184737\nAu -105.510339 119.602552 -31.093695\nAu -122.752468 -103.016741 -26.896148\nAu -131.747251 -49.604518 -26.805106\nAu -140.742034 3.807705 -26.714064\nAu -149.736817 57.219928 -26.623022\nAu 159.663784 26.911201 -13.685146\nAu 124.432089 -88.883646 -9.305515\nAu 115.437306 -35.471423 -9.214473\nAu 106.442523 17.940801 -9.123431\nAu 97.447740 71.353024 -9.032389\nAu 88.452956 124.765247 -8.941347\nAu 71.210828 -97.854046 -4.743799\nAu 62.216045 -44.441823 -4.652757\nAu 53.221261 8.970400 -4.561715\nAu 44.226478 62.382623 -4.470674\nAu 35.231695 115.794847 -4.379632\nAu 26.984350 -160.236670 -0.273126\nAu 17.989567 -106.824446 -0.182084\nAu 8.994783 -53.412223 -0.091042\nAu 0.000000 0.000000 0.000000\nAu -8.994783 53.412223 0.091042\nAu -17.989567 106.824446 0.182084\nAu -26.984350 160.236670 0.273126\nAu -35.231695 -115.794847 4.379632\nAu -44.226478 -62.382623 4.470674\nAu -53.221261 -8.970400 4.561715\nAu -62.216045 44.441823 4.652757\nAu -71.210828 97.854046 4.743799\nAu -88.452956 -124.765247 8.941347\nAu -97.447740 -71.353024 9.032389\nAu -106.442523 -17.940801 9.123431\nAu -115.437306 35.471423 9.214473\nAu -124.432089 88.883646 9.305515\nAu -159.663784 -26.911201 13.685146\nAu 149.736817 -57.219928 26.623022\nAu 140.742034 -3.807705 26.714064\nAu 131.747251 49.604518 26.805106\nAu 122.752468 103.016741 26.896148\nAu 105.510339 -119.602552 31.093695\nAu 96.515556 -66.190329 31.184737\nAu 87.520773 -12.778106 31.275779\nAu 78.525989 40.634118 31.366821\nAu 69.531206 94.046341 31.457863\nAu 60.536423 147.458564 31.548905\nAu 52.289078 -128.572952 35.655411\nAu 43.294295 -75.160729 35.746453\nAu 34.299511 -21.748506 35.837495\nAu 25.304728 31.663717 35.928537\nAu 16.309945 85.075941 36.019579\nAu 7.315161 138.488164 36.110621\nAu -0.932184 -137.543352 40.217126\nAu -9.926967 -84.131129 40.308168\nAu -18.921750 -30.718906 40.399210\nAu -27.916533 22.693317 40.490252\nAu -36.911317 76.105540 40.581294\nAu -45.906100 129.517763 40.672336\nAu -54.153445 -146.513753 44.778842\nAu -63.148228 -93.101530 44.869884\nAu -72.143012 -39.689306 44.960926\nAu -81.137795 13.722917 45.051968\nAu -90.132578 67.135140 45.143010\nAu -99.127362 120.547363 45.234052\nAu -116.369490 -102.071930 49.431599\nAu -125.364273 -48.659707 49.522641\nAu -134.359056 4.752517 49.613683\nAu -143.353840 58.164740 49.704725\nAu 121.820284 -34.526611 67.113274\nAu 112.825501 18.885612 67.204316\nAu 103.830717 72.297835 67.295358\nAu 77.593806 -96.909235 71.583947\nAu 68.599023 -43.497012 71.674989\nAu 59.604239 9.915212 71.766031\nAu 50.609456 63.327435 71.857073\nAu 41.614673 116.739658 71.948115\nAu 24.372544 -105.879635 76.145663\nAu 15.377761 -52.467412 76.236705\nAu 6.382978 0.944811 76.327747\nAu -2.611806 54.357034 76.418789\nAu -11.606589 107.769258 76.509831\nAu -28.848717 -114.850035 80.707378\nAu -37.843500 -61.437812 80.798420\nAu -46.838284 -8.025589 80.889462\nAu -55.833067 45.386634 80.980504\nAu -64.827850 98.798857 81.071546\nAu -91.064762 -70.408212 85.360136\nAu -100.059545 -16.995989 85.451178\nAu -109.054328 36.416234 85.542220\nAu 102.898534 -65.245517 107.512484\nAu 93.903750 -11.833294 107.603526\nAu 84.908967 41.578929 107.694568\nAu 75.914184 94.991152 107.785610\nAu 49.677272 -74.215918 112.074199\nAu 40.682489 -20.803694 112.165241\nAu 31.687706 32.608529 112.256283\nAu 22.692922 86.020752 112.347325\nAu -3.543989 -83.186318 116.635915\nAu -12.538772 -29.774095 116.726957\nAu -21.533556 23.638128 116.817999\nAu -30.528339 77.050352 116.909041\nAu -56.765251 -92.156718 121.197630\nAu -65.760034 -38.744495 121.288672\nAu -74.754817 14.667728 121.379714\nAu -83.749600 68.079951 121.470756\nAu 65.987217 10.860023 148.093778\nAu 21.760739 -51.522601 152.564452\nAu 12.765956 1.889623 152.655494\nAu 3.771172 55.301846 152.746536\nAu -40.455306 -7.080778 157.217209\n" } ], "options": [ { "label": "A", "value": "13-linker (Au-FCC-13-linker.xyz)" }, { "label": "B", "value": "52-linker (Au-FCC-52-linker.xyz)" }, { "label": "C", "value": "39-linker (Au-FCC-39-linker.xyz)" }, { "label": "D", "value": "26-linker (Au-FCC-26-linker.xyz)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SL-DES-GOLD", "family": "superlattice_design", "ability": "design", "question": "The four XYZ files list the gold-nanoparticle centres (nm) of model crystallites of DNA-linked gold-nanoparticle superlattices assembled with four different duplex DNA linkers; each file is named after its linker and was built from that linker's published SAXS unit-cell size. Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. You must choose one linker for a new superlattice such that the nearest-neighbour spacing is as large as possible while at least 1.0 % of the volume is gold (solid gold cores of diameter 10.3 nm; perfect infinite lattice). Which linker should you choose?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "inputs": [ { "name": "Au-FCC-X-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (X-linker), nanometres\nAu 12.847380 -0.299070 -83.444804\nAu -9.428681 41.727890 -72.787796\nAu -9.116806 13.587162 -72.638921\nAu -8.804932 -14.553566 -72.490047\nAu -8.493058 -42.694294 -72.341172\nAu 29.905357 42.195845 -66.733502\nAu 30.217232 14.055117 -66.584627\nAu 30.529106 -14.085611 -66.435753\nAu 30.840980 -42.226339 -66.286878\nAu -31.080992 27.473393 -61.833038\nAu -30.769118 -0.667335 -61.684163\nAu -30.457244 -28.808063 -61.535289\nAu 7.941171 56.082076 -55.927619\nAu 8.253046 27.941348 -55.778744\nAu 8.564920 -0.199380 -55.629870\nAu 8.876794 -28.340108 -55.480995\nAu 9.188668 -56.480836 -55.332121\nAu -53.045178 41.359624 -51.027155\nAu -52.733304 13.218896 -50.878280\nAu -52.421430 -14.921832 -50.729406\nAu -52.109556 -43.062560 -50.580531\nAu 47.587084 28.409303 -49.724450\nAu 47.898958 0.268575 -49.575576\nAu 48.210832 -27.872153 -49.426701\nAu -14.023015 69.968307 -45.121736\nAu -13.711140 41.827579 -44.972861\nAu -13.399266 13.686851 -44.823986\nAu -13.087392 -14.453876 -44.675112\nAu -12.775518 -42.594604 -44.526237\nAu -12.463644 -70.735332 -44.377363\nAu -74.385616 -1.035600 -39.923523\nAu 25.311023 70.436263 -39.067442\nAu 25.622898 42.295535 -38.918567\nAu 25.934772 14.154807 -38.769693\nAu 26.246646 -13.985921 -38.620818\nAu 26.558520 -42.126649 -38.471944\nAu 26.870394 -70.267377 -38.323069\nAu -35.675326 55.713811 -34.166978\nAu -35.363452 27.573083 -34.018103\nAu -35.051578 -0.567645 -33.869229\nAu -34.739704 -28.708373 -33.720354\nAu -34.427830 -56.849101 -33.571480\nAu 64.956936 42.763490 -32.864273\nAu 65.268810 14.622762 -32.715399\nAu 65.580684 -13.517966 -32.566524\nAu 65.892558 -41.658694 -32.417650\nAu 3.658712 56.181766 -28.112684\nAu 3.970586 28.041038 -27.963809\nAu 4.282460 -0.099690 -27.814935\nAu 4.594334 -28.240418 -27.666060\nAu 4.906208 -56.381146 -27.517186\nAu -57.327638 41.459314 -23.212220\nAu -57.015764 13.318586 -23.063345\nAu -56.703890 -14.822142 -22.914471\nAu -56.392016 -42.962870 -22.765596\nAu 42.992750 56.649721 -22.058390\nAu 43.304624 28.508993 -21.909516\nAu 43.616498 0.368265 -21.760641\nAu 43.928372 -27.772463 -21.611766\nAu 44.240246 -55.913191 -21.462892\nAu -18.305474 70.067997 -17.306801\nAu -17.993600 41.927269 -17.157926\nAu -17.681726 13.786541 -17.009052\nAu -17.369852 -14.354187 -16.860177\nAu -17.057978 -42.494915 -16.711303\nAu -16.746104 -70.635642 -16.562428\nAu 82.950536 0.836220 -15.706347\nAu -78.979950 27.204818 -12.257462\nAu -78.668076 -0.935910 -12.108588\nAu -78.356202 -29.076638 -11.959713\nAu 21.028564 70.535953 -11.252507\nAu 21.340438 42.395225 -11.103632\nAu 21.652312 14.254497 -10.954758\nAu 21.964186 -13.886231 -10.805883\nAu 22.276060 -42.026959 -10.657009\nAu 22.587934 -70.167687 -10.508134\nAu -39.957786 55.813501 -6.352043\nAu -39.645912 27.672773 -6.203168\nAu -39.334038 -0.467955 -6.054294\nAu -39.022164 -28.608683 -5.905419\nAu -38.710290 -56.749411 -5.756545\nAu 60.674476 42.863180 -5.049338\nAu 60.986350 14.722452 -4.900464\nAu 61.298224 -13.418276 -4.751589\nAu 61.610098 -41.559004 -4.602715\nAu -0.935622 84.422184 -0.446624\nAu -0.623748 56.281456 -0.297749\nAu -0.311874 28.140728 -0.148875\nAu 0.000000 0.000000 0.000000\nAu 0.311874 -28.140728 0.148875\nAu 0.623748 -56.281456 0.297749\nAu 0.935622 -84.422184 0.446624\nAu -61.610098 41.559004 4.602715\nAu -61.298224 13.418276 4.751589\nAu -60.986350 -14.722452 4.900464\nAu -60.674476 -42.863180 5.049338\nAu 38.710290 56.749411 5.756545\nAu 39.022164 28.608683 5.905419\nAu 39.334038 0.467955 6.054294\nAu 39.645912 -27.672773 6.203168\nAu 39.957786 -55.813501 6.352043\nAu -22.587934 70.167687 10.508134\nAu -22.276060 42.026959 10.657009\nAu -21.964186 13.886231 10.805883\nAu -21.652312 -14.254497 10.954758\nAu -21.340438 -42.395225 11.103632\nAu -21.028564 -70.535953 11.252507\nAu 78.356202 29.076638 11.959713\nAu 78.668076 0.935910 12.108588\nAu 78.979950 -27.204818 12.257462\nAu -82.950536 -0.836220 15.706347\nAu 16.746104 70.635642 16.562428\nAu 17.057978 42.494915 16.711303\nAu 17.369852 14.354187 16.860177\nAu 17.681726 -13.786541 17.009052\nAu 17.993600 -41.927269 17.157926\nAu 18.305474 -70.067997 17.306801\nAu -44.240246 55.913191 21.462892\nAu -43.928372 27.772463 21.611766\nAu -43.616498 -0.368265 21.760641\nAu -43.304624 -28.508993 21.909516\nAu -42.992750 -56.649721 22.058390\nAu 56.392016 42.962870 22.765596\nAu 56.703890 14.822142 22.914471\nAu 57.015764 -13.318586 23.063345\nAu 57.327638 -41.459314 23.212220\nAu -4.906208 56.381146 27.517186\nAu -4.594334 28.240418 27.666060\nAu -4.282460 0.099690 27.814935\nAu -3.970586 -28.041038 27.963809\nAu -3.658712 -56.181766 28.112684\nAu -65.892558 41.658694 32.417650\nAu -65.580684 13.517966 32.566524\nAu -65.268810 -14.622762 32.715399\nAu -64.956936 -42.763490 32.864273\nAu 34.427830 56.849101 33.571480\nAu 34.739704 28.708373 33.720354\nAu 35.051578 0.567645 33.869229\nAu 35.363452 -27.573083 34.018103\nAu 35.675326 -55.713811 34.166978\nAu -26.870394 70.267377 38.323069\nAu -26.558520 42.126649 38.471944\nAu -26.246646 13.985921 38.620818\nAu -25.934772 -14.154807 38.769693\nAu -25.622898 -42.295535 38.918567\nAu -25.311023 -70.436263 39.067442\nAu 74.385616 1.035600 39.923523\nAu 12.463644 70.735332 44.377363\nAu 12.775518 42.594604 44.526237\nAu 13.087392 14.453876 44.675112\nAu 13.399266 -13.686851 44.823986\nAu 13.711140 -41.827579 44.972861\nAu 14.023015 -69.968307 45.121736\nAu -48.210832 27.872153 49.426701\nAu -47.898958 -0.268575 49.575576\nAu -47.587084 -28.409303 49.724450\nAu 52.109556 43.062560 50.580531\nAu 52.421430 14.921832 50.729406\nAu 52.733304 -13.218896 50.878280\nAu 53.045178 -41.359624 51.027155\nAu -9.188668 56.480836 55.332121\nAu -8.876794 28.340108 55.480995\nAu -8.564920 0.199380 55.629870\nAu -8.253046 -27.941348 55.778744\nAu -7.941171 -56.082076 55.927619\nAu 30.457244 28.808063 61.535289\nAu 30.769118 0.667335 61.684163\nAu 31.080992 -27.473393 61.833038\nAu -30.840980 42.226339 66.286878\nAu -30.529106 14.085611 66.435753\nAu -30.217232 -14.055117 66.584627\nAu -29.905357 -42.195845 66.733502\nAu 8.493058 42.694294 72.341172\nAu 8.804932 14.553566 72.490047\nAu 9.116806 -13.587162 72.638921\nAu 9.428681 -41.727890 72.787796\nAu -12.847380 0.299070 83.444804\n" }, { "name": "Au-FCC-13-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (13-linker), nanometres\nAu -20.586254 -13.158215 -94.253448\nAu 18.591315 27.073863 -91.662500\nAu 9.017075 -3.285277 -85.333079\nAu -24.179019 42.073197 -84.414845\nAu -0.557165 -33.644416 -79.003657\nAu -33.753259 11.714058 -78.085423\nAu 38.620404 6.587661 -76.412709\nAu 5.424310 51.946136 -75.494476\nAu -10.131405 -64.003556 -72.674235\nAu -43.327499 -18.645082 -71.756002\nAu 29.046164 -23.771478 -70.083287\nAu -4.149930 21.586996 -69.165054\nAu 68.223733 16.460600 -67.492339\nAu 35.027639 61.819074 -66.574106\nAu -52.901738 -49.004221 -65.426580\nAu 19.471925 -54.130618 -63.753866\nAu -13.724169 -8.772143 -62.835632\nAu -46.920264 36.586331 -61.917399\nAu 58.649493 -13.898540 -61.162918\nAu 25.453399 31.459934 -60.244684\nAu -7.742695 76.818409 -59.326451\nAu -23.298409 -39.131283 -56.506210\nAu -56.494503 6.227191 -55.587977\nAu 49.075254 -44.257679 -54.833496\nAu 15.879160 1.100795 -53.915263\nAu -17.316934 46.459269 -52.997029\nAu 55.056729 41.332873 -51.324315\nAu -32.872649 -69.490423 -50.176789\nAu -66.068743 -24.131948 -49.258555\nAu 39.501014 -74.616819 -48.504074\nAu 6.304920 -29.258345 -47.585841\nAu -26.891174 16.100130 -46.667607\nAu 78.678583 -34.384741 -45.913126\nAu -60.087268 61.458604 -45.749374\nAu 45.482489 10.973733 -44.994893\nAu 12.286395 56.332207 -44.076660\nAu -3.269320 -59.617484 -41.256419\nAu -36.465414 -14.259010 -40.338186\nAu -69.661508 31.099464 -39.419952\nAu 35.908249 -19.385406 -38.665471\nAu 2.712155 25.973068 -37.747238\nAu -30.483939 71.331542 -36.829004\nAu 75.085818 20.846671 -36.074523\nAu 41.889724 66.205146 -35.156290\nAu -12.843560 -89.976624 -34.926997\nAu -46.039654 -44.618150 -34.008764\nAu -79.235748 0.740325 -33.090531\nAu 26.334009 -49.744546 -32.336050\nAu -6.862085 -4.386072 -31.417816\nAu -40.058179 40.972403 -30.499583\nAu 65.511578 -9.512468 -29.745102\nAu 32.315484 35.846006 -28.826868\nAu -0.880610 81.204480 -27.908635\nAu -55.613893 -74.977289 -27.679342\nAu -88.809987 -29.618815 -26.761109\nAu 16.759770 -80.103686 -26.006628\nAu -16.436324 -34.745211 -25.088394\nAu -49.632419 10.613263 -24.170161\nAu 55.937338 -39.871608 -23.415680\nAu 22.741244 5.486867 -22.497446\nAu -10.454850 50.845341 -21.579213\nAu 95.114907 0.360470 -20.824732\nAu 61.918813 45.718944 -19.906499\nAu 28.722719 91.077419 -18.988265\nAu -26.010564 -65.104351 -18.758973\nAu -59.206658 -19.745877 -17.840739\nAu 46.363099 -70.230747 -17.086258\nAu -92.402752 25.612598 -16.922506\nAu 13.167005 -24.872273 -16.168025\nAu -20.029089 20.486201 -15.249791\nAu 85.540668 -29.998669 -14.495310\nAu -53.225183 65.844676 -14.331558\nAu 52.344574 15.359805 -13.577077\nAu 19.148479 60.718279 -12.658843\nAu -68.780898 -50.105016 -11.511317\nAu 3.592765 -55.231413 -9.838603\nAu -29.603329 -9.872938 -8.920370\nAu 75.966428 -60.357809 -8.165889\nAu -62.799423 35.485536 -8.002136\nAu 42.770334 -14.999335 -7.247655\nAu 9.574240 30.359140 -6.329422\nAu -23.621854 75.717614 -5.411188\nAu 81.947903 25.232743 -4.656707\nAu 48.751809 70.591217 -3.738474\nAu -5.981475 -85.590552 -3.509181\nAu -39.177569 -40.232078 -2.590948\nAu -72.373663 5.126396 -1.672714\nAu 33.196094 -45.358474 -0.918233\nAu 0.000000 0.000000 0.000000\nAu -33.196094 45.358474 0.918233\nAu 72.373663 -5.126396 1.672714\nAu 39.177569 40.232078 2.590948\nAu 5.981475 85.590552 3.509181\nAu -48.751809 -70.591217 3.738474\nAu -81.947903 -25.232743 4.656707\nAu 23.621854 -75.717614 5.411188\nAu -9.574240 -30.359140 6.329422\nAu -42.770334 14.999335 7.247655\nAu 62.799423 -35.485536 8.002136\nAu -75.966428 60.357809 8.165889\nAu 29.603329 9.872938 8.920370\nAu -3.592765 55.231413 9.838603\nAu 68.780898 50.105016 11.511317\nAu -19.148479 -60.718279 12.658843\nAu -52.344574 -15.359805 13.577077\nAu 53.225183 -65.844676 14.331558\nAu -85.540668 29.998669 14.495310\nAu 20.029089 -20.486201 15.249791\nAu -13.167005 24.872273 16.168025\nAu 92.402752 -25.612598 16.922506\nAu -46.363099 70.230747 17.086258\nAu 59.206658 19.745877 17.840739\nAu 26.010564 65.104351 18.758973\nAu -28.722719 -91.077419 18.988265\nAu -61.918813 -45.718944 19.906499\nAu -95.114907 -0.360470 20.824732\nAu 10.454850 -50.845341 21.579213\nAu -22.741244 -5.486867 22.497446\nAu -55.937338 39.871608 23.415680\nAu 49.632419 -10.613263 24.170161\nAu 16.436324 34.745211 25.088394\nAu -16.759770 80.103686 26.006628\nAu 88.809987 29.618815 26.761109\nAu 55.613893 74.977289 27.679342\nAu 0.880610 -81.204480 27.908635\nAu -32.315484 -35.846006 28.826868\nAu -65.511578 9.512468 29.745102\nAu 40.058179 -40.972403 30.499583\nAu 6.862085 4.386072 31.417816\nAu -26.334009 49.744546 32.336050\nAu 79.235748 -0.740325 33.090531\nAu 46.039654 44.618150 34.008764\nAu 12.843560 89.976624 34.926997\nAu -41.889724 -66.205146 35.156290\nAu -75.085818 -20.846671 36.074523\nAu 30.483939 -71.331542 36.829004\nAu -2.712155 -25.973068 37.747238\nAu -35.908249 19.385406 38.665471\nAu 69.661508 -31.099464 39.419952\nAu 36.465414 14.259010 40.338186\nAu 3.269320 59.617484 41.256419\nAu -12.286395 -56.332207 44.076660\nAu -45.482489 -10.973733 44.994893\nAu 60.087268 -61.458604 45.749374\nAu -78.678583 34.384741 45.913126\nAu 26.891174 -16.100130 46.667607\nAu -6.304920 29.258345 47.585841\nAu -39.501014 74.616819 48.504074\nAu 66.068743 24.131948 49.258555\nAu 32.872649 69.490423 50.176789\nAu -55.056729 -41.332873 51.324315\nAu 17.316934 -46.459269 52.997029\nAu -15.879160 -1.100795 53.915263\nAu -49.075254 44.257679 54.833496\nAu 56.494503 -6.227191 55.587977\nAu 23.298409 39.131283 56.506210\nAu 7.742695 -76.818409 59.326451\nAu -25.453399 -31.459934 60.244684\nAu -58.649493 13.898540 61.162918\nAu 46.920264 -36.586331 61.917399\nAu 13.724169 8.772143 62.835632\nAu -19.471925 54.130618 63.753866\nAu 52.901738 49.004221 65.426580\nAu -35.027639 -61.819074 66.574106\nAu -68.223733 -16.460600 67.492339\nAu 4.149930 -21.586996 69.165054\nAu -29.046164 23.771478 70.083287\nAu 43.327499 18.645082 71.756002\nAu 10.131405 64.003556 72.674235\nAu -5.424310 -51.946136 75.494476\nAu -38.620404 -6.587661 76.412709\nAu 33.753259 -11.714058 78.085423\nAu 0.557165 33.644416 79.003657\nAu 24.179019 -42.073197 84.414845\nAu -9.017075 3.285277 85.333079\nAu -18.591315 -27.073863 91.662500\nAu 20.586254 13.158215 94.253448\n" }, { "name": "Au-FCC-26-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (26-linker), nanometres\nAu -31.516436 -8.760683 -116.406463\nAu 24.823795 -49.051954 -107.694870\nAu 7.093954 -12.915774 -105.614197\nAu -10.635887 23.220407 -103.533524\nAu -28.365728 59.356587 -101.452851\nAu 45.704344 -17.070864 -94.821931\nAu 27.974503 19.065317 -92.741258\nAu -24.161665 -73.957726 -92.557921\nAu 10.244662 55.201497 -90.660585\nAu -41.891506 -37.821545 -90.477248\nAu -59.621347 -1.685365 -88.396575\nAu -77.351188 34.450815 -86.315902\nAu 84.314734 -21.225954 -84.029665\nAu 66.584893 14.910226 -81.948992\nAu 14.448725 -78.112816 -81.765655\nAu 48.855052 51.046407 -79.868319\nAu -3.281116 -41.976636 -79.684982\nAu 31.125210 87.182587 -77.787646\nAu -21.010957 -5.840455 -77.604309\nAu -38.740799 30.295725 -75.523636\nAu -56.470640 66.431905 -73.442963\nAu 53.059115 -82.267907 -70.973388\nAu 87.465441 46.891316 -69.076052\nAu 35.329274 -46.131726 -68.892716\nAu 17.599433 -9.995546 -66.812043\nAu -0.130409 26.140635 -64.731370\nAu -52.266576 -66.882408 -64.548033\nAu -17.860250 62.276815 -62.650697\nAu -69.996417 -30.746227 -62.467360\nAu -35.590091 98.412995 -60.570024\nAu -87.726259 5.389953 -60.386687\nAu 73.939664 -50.286816 -58.100449\nAu 56.209823 -14.150636 -56.019776\nAu 4.073655 -107.173678 -55.836440\nAu 38.479981 21.985544 -53.939103\nAu -13.656186 -71.037498 -53.755767\nAu 20.750140 58.121725 -51.858430\nAu -31.386027 -34.901318 -51.675094\nAu 3.020299 94.257905 -49.777758\nAu -49.115869 1.234863 -49.594421\nAu -66.845710 37.371043 -47.513748\nAu -84.575551 73.507223 -45.433075\nAu 94.820213 -18.305726 -45.227510\nAu 77.090371 17.830454 -43.146837\nAu 24.954204 -75.192588 -42.963500\nAu 59.360530 53.966634 -41.066164\nAu 7.224363 -39.056408 -40.882827\nAu 41.630689 90.102815 -38.985491\nAu -10.505479 -2.920228 -38.802154\nAu -62.641646 -95.943270 -38.618818\nAu -28.235320 33.215953 -36.721481\nAu -80.371488 -59.807090 -36.538145\nAu -45.965161 69.352133 -34.640809\nAu -98.101329 -23.670909 -34.457472\nAu -115.831170 12.465271 -32.376799\nAu 115.700761 13.675364 -32.354571\nAu 63.564594 -79.347679 -32.171234\nAu 97.970920 49.811544 -30.273898\nAu 45.834752 -43.211498 -30.090561\nAu 80.241079 85.947724 -28.193225\nAu 28.104911 -7.075318 -28.009888\nAu -24.031256 -100.098360 -27.826551\nAu 10.375070 29.060862 -25.929215\nAu -41.761098 -63.962180 -25.745878\nAu -7.354771 65.197043 -23.848542\nAu -59.490939 -27.826000 -23.665205\nAu -25.084612 101.333223 -21.767869\nAu -77.220780 8.310181 -21.584533\nAu -94.950621 44.446361 -19.503860\nAu 84.445142 -47.366589 -19.298295\nAu 66.715301 -11.230408 -17.217622\nAu 14.579134 -104.253451 -17.034285\nAu 48.985460 24.905772 -15.136949\nAu -3.150708 -68.117270 -14.953612\nAu 31.255619 61.041952 -13.056276\nAu -20.880549 -31.981090 -12.872939\nAu 13.525778 97.178133 -10.975603\nAu -38.610390 4.155090 -10.792266\nAu -56.340231 40.291271 -8.711593\nAu -108.476399 -52.731772 -8.528256\nAu -74.070072 76.427451 -6.630920\nAu 105.325691 -15.385499 -6.425356\nAu 53.189524 -108.408541 -6.242019\nAu 87.595850 20.750682 -4.344683\nAu 35.459682 -72.272361 -4.161346\nAu 69.866009 56.886862 -2.264010\nAu 17.729841 -36.136180 -2.080673\nAu 52.136168 93.023042 -0.183337\nAu 0.000000 0.000000 0.000000\nAu -52.136168 -93.023042 0.183337\nAu -17.729841 36.136180 2.080673\nAu -69.866009 -56.886862 2.264010\nAu -35.459682 72.272361 4.161346\nAu -87.595850 -20.750682 4.344683\nAu -53.189524 108.408541 6.242019\nAu -105.325691 15.385499 6.425356\nAu 74.070072 -76.427451 6.630920\nAu 108.476399 52.731772 8.528256\nAu 56.340231 -40.291271 8.711593\nAu 38.610390 -4.155090 10.792266\nAu -13.525778 -97.178133 10.975603\nAu 20.880549 31.981090 12.872939\nAu -31.255619 -61.041952 13.056276\nAu 3.150708 68.117270 14.953612\nAu -48.985460 -24.905772 15.136949\nAu -14.579134 104.253451 17.034285\nAu -66.715301 11.230408 17.217622\nAu -84.445142 47.366589 19.298295\nAu 94.950621 -44.446361 19.503860\nAu 77.220780 -8.310181 21.584533\nAu 25.084612 -101.333223 21.767869\nAu 59.490939 27.826000 23.665205\nAu 7.354771 -65.197043 23.848542\nAu 41.761098 63.962180 25.745878\nAu -10.375070 -29.060862 25.929215\nAu 24.031256 100.098360 27.826551\nAu -28.104911 7.075318 28.009888\nAu -80.241079 -85.947724 28.193225\nAu -45.834752 43.211498 30.090561\nAu -97.970920 -49.811544 30.273898\nAu -63.564594 79.347679 32.171234\nAu -115.700761 -13.675364 32.354571\nAu 115.831170 -12.465271 32.376799\nAu 98.101329 23.670909 34.457472\nAu 45.965161 -69.352133 34.640809\nAu 80.371488 59.807090 36.538145\nAu 28.235320 -33.215953 36.721481\nAu 62.641646 95.943270 38.618818\nAu 10.505479 2.920228 38.802154\nAu -41.630689 -90.102815 38.985491\nAu -7.224363 39.056408 40.882827\nAu -59.360530 -53.966634 41.066164\nAu -24.954204 75.192588 42.963500\nAu -77.090371 -17.830454 43.146837\nAu -94.820213 18.305726 45.227510\nAu 84.575551 -73.507223 45.433075\nAu 66.845710 -37.371043 47.513748\nAu 49.115869 -1.234863 49.594421\nAu -3.020299 -94.257905 49.777758\nAu 31.386027 34.901318 51.675094\nAu -20.750140 -58.121725 51.858430\nAu 13.656186 71.037498 53.755767\nAu -38.479981 -21.985544 53.939103\nAu -4.073655 107.173678 55.836440\nAu -56.209823 14.150636 56.019776\nAu -73.939664 50.286816 58.100449\nAu 87.726259 -5.389953 60.386687\nAu 35.590091 -98.412995 60.570024\nAu 69.996417 30.746227 62.467360\nAu 17.860250 -62.276815 62.650697\nAu 52.266576 66.882408 64.548033\nAu 0.130409 -26.140635 64.731370\nAu -17.599433 9.995546 66.812043\nAu -35.329274 46.131726 68.892716\nAu -87.465441 -46.891316 69.076052\nAu -53.059115 82.267907 70.973388\nAu 56.470640 -66.431905 73.442963\nAu 38.740799 -30.295725 75.523636\nAu 21.010957 5.840455 77.604309\nAu -31.125210 -87.182587 77.787646\nAu 3.281116 41.976636 79.684982\nAu -48.855052 -51.046407 79.868319\nAu -14.448725 78.112816 81.765655\nAu -66.584893 -14.910226 81.948992\nAu -84.314734 21.225954 84.029665\nAu 77.351188 -34.450815 86.315902\nAu 59.621347 1.685365 88.396575\nAu 41.891506 37.821545 90.477248\nAu -10.244662 -55.201497 90.660585\nAu 24.161665 73.957726 92.557921\nAu -27.974503 -19.065317 92.741258\nAu -45.704344 17.070864 94.821931\nAu 28.365728 -59.356587 101.452851\nAu 10.635887 -23.220407 103.533524\nAu -7.093954 12.915774 105.614197\nAu -24.823795 49.051954 107.694870\nAu 31.516436 8.760683 116.406463\n" }, { "name": "Au-FCC-39-linker.xyz", "format": "xyz", "unit": "nm", "text": "177\nAu nanoparticle centres of a model DNA-linked superlattice crystallite (39-linker), nanometres\nAu -4.439877 -39.787717 -137.478544\nAu 31.780205 34.493440 -135.289860\nAu -47.740372 11.906255 -134.470157\nAu 30.609209 -11.330874 -121.990010\nAu -48.911368 -33.918059 -121.170307\nAu -12.691286 40.363098 -118.981623\nAu 29.438213 -57.155188 -108.690161\nAu -50.082364 -79.742374 -107.870458\nAu 65.658295 17.125969 -106.501477\nAu -13.862282 -5.461216 -105.681773\nAu -93.382859 -28.048402 -104.862070\nAu 22.357800 68.819941 -103.493089\nAu -57.162777 46.232756 -102.673386\nAu 28.267216 -102.979503 -95.390311\nAu 64.487298 -28.698345 -93.201627\nAu -15.033279 -51.285531 -92.381924\nAu 100.707380 45.582812 -91.012943\nAu 21.186803 22.995627 -90.193240\nAu -58.333774 0.408441 -89.373537\nAu 57.406885 97.276784 -88.004556\nAu -22.113692 74.689599 -87.184852\nAu -101.634269 52.102413 -86.365149\nAu 63.316302 -74.522659 -79.901778\nAu -16.204275 -97.109845 -79.082075\nAu 99.536384 -0.241502 -77.713094\nAu 20.015807 -22.828687 -76.893390\nAu -59.504770 -45.415873 -76.073687\nAu 56.235889 51.452470 -74.704706\nAu -23.284688 28.865284 -73.885003\nAu -102.805265 6.278099 -73.065300\nAu 12.935394 103.146442 -71.696319\nAu -66.585183 80.559256 -70.876616\nAu 98.365388 -46.065816 -64.413244\nAu 18.844811 -68.653002 -63.593541\nAu -60.675766 -91.240187 -62.773838\nAu 55.064893 5.628156 -61.404857\nAu -24.455684 -16.959030 -60.585154\nAu -103.976261 -39.546215 -59.765450\nAu 91.284975 79.909313 -59.216173\nAu 11.764398 57.322128 -58.396469\nAu -67.756179 34.734942 -57.576766\nAu -31.536097 109.016100 -55.388082\nAu 97.194392 -91.890131 -51.113395\nAu 17.673815 -114.477316 -50.293692\nAu 133.414474 -17.608973 -48.924711\nAu 53.893897 -40.196159 -48.105007\nAu -25.626680 -62.783344 -47.285304\nAu -105.147257 -85.370529 -46.465601\nAu 90.113979 34.084999 -45.916323\nAu 10.593402 11.497813 -45.096620\nAu -68.927175 -11.089372 -44.276917\nAu 46.813484 85.778971 -42.907936\nAu -32.707093 63.191785 -42.088232\nAu -112.227670 40.604600 -41.268529\nAu 3.512989 137.472943 -39.899548\nAu -76.007588 114.885757 -39.079845\nAu 52.722900 -86.020473 -34.805158\nAu -26.797676 -108.607658 -33.985455\nAu 88.942982 -11.739316 -32.616474\nAu 9.422405 -34.326501 -31.796770\nAu -70.098171 -56.913686 -30.977067\nAu 125.163064 62.541842 -30.427790\nAu 45.642487 39.954656 -29.608086\nAu -33.878090 17.367471 -28.788383\nAu -113.398666 -5.219714 -27.968680\nAu 81.862569 114.235814 -27.419402\nAu 2.341992 91.648628 -26.599699\nAu -77.178585 69.061443 -25.779996\nAu 51.551904 -131.844787 -21.505309\nAu 87.771986 -57.563630 -19.316624\nAu 8.251409 -80.150815 -18.496921\nAu -71.269168 -102.738000 -17.677218\nAu 123.992068 16.717528 -17.127940\nAu 44.471491 -5.869658 -16.308237\nAu -35.049086 -28.456843 -15.488534\nAu -114.569663 -51.044028 -14.668830\nAu 80.691573 68.411500 -14.119553\nAu 1.170996 45.824314 -13.299849\nAu -78.349581 23.237129 -12.480146\nAu 37.391078 120.105472 -11.111165\nAu -42.129499 97.518286 -10.291462\nAu -121.650076 74.931101 -9.471759\nAu 86.600990 -103.387944 -6.016775\nAu 7.080413 -125.975129 -5.197072\nAu 122.821072 -29.106787 -3.828091\nAu 43.300495 -51.693972 -3.008387\nAu -36.220082 -74.281157 -2.188684\nAu 79.520577 22.587185 -0.819703\nAu 0.000000 0.000000 0.000000\nAu -79.520577 -22.587185 0.819703\nAu 36.220082 74.281157 2.188684\nAu -43.300495 51.693972 3.008387\nAu -122.821072 29.106787 3.828091\nAu -7.080413 125.975129 5.197072\nAu -86.600990 103.387944 6.016775\nAu 121.650076 -74.931101 9.471759\nAu 42.129499 -97.518286 10.291462\nAu -37.391078 -120.105472 11.111165\nAu 78.349581 -23.237129 12.480146\nAu -1.170996 -45.824314 13.299849\nAu -80.691573 -68.411500 14.119553\nAu 114.569663 51.044028 14.668830\nAu 35.049086 28.456843 15.488534\nAu -44.471491 5.869658 16.308237\nAu -123.992068 -16.717528 17.127940\nAu 71.269168 102.738000 17.677218\nAu -8.251409 80.150815 18.496921\nAu -87.771986 57.563630 19.316624\nAu -51.551904 131.844787 21.505309\nAu 77.178585 -69.061443 25.779996\nAu -2.341992 -91.648628 26.599699\nAu -81.862569 -114.235814 27.419402\nAu 113.398666 5.219714 27.968680\nAu 33.878090 -17.367471 28.788383\nAu -45.642487 -39.954656 29.608086\nAu -125.163064 -62.541842 30.427790\nAu 70.098171 56.913686 30.977067\nAu -9.422405 34.326501 31.796770\nAu -88.942982 11.739316 32.616474\nAu 26.797676 108.607658 33.985455\nAu -52.722900 86.020473 34.805158\nAu 76.007588 -114.885757 39.079845\nAu -3.512989 -137.472943 39.899548\nAu 112.227670 -40.604600 41.268529\nAu 32.707093 -63.191785 42.088232\nAu -46.813484 -85.778971 42.907936\nAu 68.927175 11.089372 44.276917\nAu -10.593402 -11.497813 45.096620\nAu -90.113979 -34.084999 45.916323\nAu 105.147257 85.370529 46.465601\nAu 25.626680 62.783344 47.285304\nAu -53.893897 40.196159 48.105007\nAu -133.414474 17.608973 48.924711\nAu -17.673815 114.477316 50.293692\nAu -97.194392 91.890131 51.113395\nAu 31.536097 -109.016100 55.388082\nAu 67.756179 -34.734942 57.576766\nAu -11.764398 -57.322128 58.396469\nAu -91.284975 -79.909313 59.216173\nAu 103.976261 39.546215 59.765450\nAu 24.455684 16.959030 60.585154\nAu -55.064893 -5.628156 61.404857\nAu 60.675766 91.240187 62.773838\nAu -18.844811 68.653002 63.593541\nAu -98.365388 46.065816 64.413244\nAu 66.585183 -80.559256 70.876616\nAu -12.935394 -103.146442 71.696319\nAu 102.805265 -6.278099 73.065300\nAu 23.284688 -28.865284 73.885003\nAu -56.235889 -51.452470 74.704706\nAu 59.504770 45.415873 76.073687\nAu -20.015807 22.828687 76.893390\nAu -99.536384 0.241502 77.713094\nAu 16.204275 97.109845 79.082075\nAu -63.316302 74.522659 79.901778\nAu 101.634269 -52.102413 86.365149\nAu 22.113692 -74.689599 87.184852\nAu -57.406885 -97.276784 88.004556\nAu 58.333774 -0.408441 89.373537\nAu -21.186803 -22.995627 90.193240\nAu -100.707380 -45.582812 91.012943\nAu 15.033279 51.285531 92.381924\nAu -64.487298 28.698345 93.201627\nAu -28.267216 102.979503 95.390311\nAu 57.162777 -46.232756 102.673386\nAu -22.357800 -68.819941 103.493089\nAu 93.382859 28.048402 104.862070\nAu 13.862282 5.461216 105.681773\nAu -65.658295 -17.125969 106.501477\nAu 50.082364 79.742374 107.870458\nAu -29.438213 57.155188 108.690161\nAu 12.691286 -40.363098 118.981623\nAu 48.911368 33.918059 121.170307\nAu -30.609209 11.330874 121.990010\nAu 47.740372 -11.906255 134.470157\nAu -31.780205 -34.493440 135.289860\nAu 4.439877 39.787717 137.478544\n" } ], "options": [ { "label": "A", "value": "39-linker (Au-FCC-39-linker.xyz)" }, { "label": "B", "value": "X-linker (Au-FCC-X-linker.xyz)" }, { "label": "C", "value": "13-linker (Au-FCC-13-linker.xyz)" }, { "label": "D", "value": "26-linker (Au-FCC-26-linker.xyz)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-OP-DIAM-S8", "family": "opal_geometry", "ability": "perception", "question": "The file lists the sphere centres (nm) of a model polystyrene opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. What is the sphere diameter, in nm?", "scope": "按论文 FESEM 球径构建的理想接触球 FCC 晶粒模型（177 个球心，确定性旋转）；不含尺寸分布与堆垛缺陷，不是实测球心坐标。", "inputs": [ { "name": "opal-PS-S8.xyz", "format": "sphere-centres", "unit": "nm", "text": "177\nSphere centres of a model polystyrene opal crystallite (touching spheres, FCC), nanometres\nsphere -291.730930 -0.319684 -554.488832\nsphere -94.787591 -303.398018 -539.935050\nsphere -106.720862 -94.980179 -533.776808\nsphere -118.654132 113.437660 -527.618566\nsphere -130.587402 321.855499 -521.460325\nsphere 78.289207 -189.640673 -513.064784\nsphere 66.355936 18.777166 -506.906542\nsphere 54.422666 227.195005 -500.748301\nsphere 263.299275 -284.301168 -492.352760\nsphere 251.366004 -75.883329 -486.194518\nsphere 239.432734 132.534510 -480.036277\nsphere 227.499464 340.952349 -473.878035\nsphere 424.442802 37.874016 -459.324253\nsphere -421.278593 -221.362195 -407.538990\nsphere -433.211864 -12.944356 -401.380748\nsphere -445.145134 195.473483 -395.222506\nsphere -236.268525 -316.022689 -386.826966\nsphere -248.201796 -107.604850 -380.668724\nsphere -260.135066 100.812989 -374.510482\nsphere -272.068336 309.230828 -368.352241\nsphere -51.258457 -410.683184 -366.114942\nsphere -63.191727 -202.265345 -359.956700\nsphere -75.124998 6.152494 -353.798458\nsphere -87.058268 214.570333 -347.640217\nsphere 133.751611 -505.343679 -345.402918\nsphere -98.991539 422.988172 -341.481975\nsphere 121.818341 -296.925840 -339.244676\nsphere 109.885070 -88.508001 -333.086434\nsphere 97.951800 119.909838 -326.928193\nsphere 86.018529 328.327677 -320.769951\nsphere 306.828409 -391.586334 -318.532652\nsphere 74.085259 536.745516 -314.611709\nsphere 294.895138 -183.168495 -312.374410\nsphere 282.961868 25.249344 -306.216169\nsphere 271.028598 233.667183 -300.057927\nsphere 259.095327 442.085022 -293.899685\nsphere 479.905207 -277.828990 -291.662386\nsphere 467.971936 -69.411151 -285.504145\nsphere 456.038666 139.006688 -279.345903\nsphere 444.105395 347.424527 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-138.554302\nsphere 326.491002 -82.035823 -132.396060\nsphere 314.557732 126.382016 -126.237819\nsphere 302.624461 334.799855 -120.079577\nsphere 290.691191 543.217694 -113.921335\nsphere 511.501070 -176.696317 -111.684036\nsphere 499.567800 31.721522 -105.525795\nsphere 487.634530 240.139361 -99.367553\nsphere -519.230393 -341.272033 -80.610797\nsphere -531.163664 -132.854194 -74.452555\nsphere -543.096934 75.563645 -68.294314\nsphere -555.030204 283.981484 -62.136072\nsphere -334.220325 -435.932528 -59.898773\nsphere -346.153595 -227.514689 -53.740531\nsphere -358.086866 -19.096850 -47.582290\nsphere -370.020136 189.320989 -41.424048\nsphere -149.210257 -530.593022 -39.186749\nsphere -381.953407 397.738828 -35.265806\nsphere -161.143527 -322.175183 -33.028507\nsphere -173.076798 -113.757344 -26.870266\nsphere -185.010068 94.660495 -20.712024\nsphere 35.799811 -625.253517 -18.474725\nsphere -196.943339 303.078334 -14.553782\nsphere 23.866541 -416.835678 -12.316483\nsphere -208.876609 511.496173 -8.395541\nsphere 11.933270 -208.417839 -6.158242\nsphere 0.000000 0.000000 0.000000\nsphere -11.933270 208.417839 6.158242\nsphere 208.876609 -511.496173 8.395541\nsphere -23.866541 416.835678 12.316483\nsphere 196.943339 -303.078334 14.553782\nsphere -35.799811 625.253517 18.474725\nsphere 185.010068 -94.660495 20.712024\nsphere 173.076798 113.757344 26.870266\nsphere 161.143527 322.175183 33.028507\nsphere 381.953407 -397.738828 35.265806\nsphere 149.210257 530.593022 39.186749\nsphere 370.020136 -189.320989 41.424048\nsphere 358.086866 19.096850 47.582290\nsphere 346.153595 227.514689 53.740531\nsphere 334.220325 435.932528 59.898773\nsphere 555.030204 -283.981484 62.136072\nsphere 543.096934 -75.563645 68.294314\nsphere 531.163664 132.854194 74.452555\nsphere 519.230393 341.272033 80.610797\nsphere -487.634530 -240.139361 99.367553\nsphere -499.567800 -31.721522 105.525795\nsphere -511.501070 176.696317 111.684036\nsphere -290.691191 -543.217694 113.921335\nsphere 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377.749459 328.647361 233.718881\nsphere 574.692798 25.569028 248.272664\nsphere -444.105395 -347.424527 273.187661\nsphere -456.038666 -139.006688 279.345903\nsphere -467.971936 69.411151 285.504145\nsphere -479.905207 277.828990 291.662386\nsphere -259.095327 -442.085022 293.899685\nsphere -271.028598 -233.667183 300.057927\nsphere -282.961868 -25.249344 306.216169\nsphere -294.895138 183.168495 312.374410\nsphere -74.085259 -536.745516 314.611709\nsphere -306.828409 391.586334 318.532652\nsphere -86.018529 -328.327677 320.769951\nsphere -97.951800 -119.909838 326.928193\nsphere -109.885070 88.508001 333.086434\nsphere -121.818341 296.925840 339.244676\nsphere 98.991539 -422.988172 341.481975\nsphere -133.751611 505.343679 345.402918\nsphere 87.058268 -214.570333 347.640217\nsphere 75.124998 -6.152494 353.798458\nsphere 63.191727 202.265345 359.956700\nsphere 51.258457 410.683184 366.114942\nsphere 272.068336 -309.230828 368.352241\nsphere 260.135066 -100.812989 374.510482\nsphere 248.201796 107.604850 380.668724\nsphere 236.268525 316.022689 386.826966\nsphere 445.145134 -195.473483 395.222506\nsphere 433.211864 12.944356 401.380748\nsphere 421.278593 221.362195 407.538990\nsphere -424.442802 -37.874016 459.324253\nsphere -227.499464 -340.952349 473.878035\nsphere -239.432734 -132.534510 480.036277\nsphere -251.366004 75.883329 486.194518\nsphere -263.299275 284.301168 492.352760\nsphere -54.422666 -227.195005 500.748301\nsphere -66.355936 -18.777166 506.906542\nsphere -78.289207 189.640673 513.064784\nsphere 130.587402 -321.855499 521.460325\nsphere 118.654132 -113.437660 527.618566\nsphere 106.720862 94.980179 533.776808\nsphere 94.787591 303.398018 539.935050\nsphere 291.730930 0.319684 554.488832\n" } ], "options": [ { "label": "A", "value": "104.4", "unit": "nm" }, { "label": "B", "value": "147.7", "unit": "nm" }, { "label": "C", "value": "170.5", "unit": "nm" }, { "label": "D", "value": "208.8", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-OP-D111-S2", "family": "opal_geometry", "ability": "perception", "question": "The file lists the sphere centres (nm) of a model polystyrene opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. What is the spacing between adjacent close-packed (most densely populated) planes of sphere centres, in nm?", "scope": "按论文 FESEM 球径构建的理想接触球 FCC 晶粒模型（177 个球心，确定性旋转）；不含尺寸分布与堆垛缺陷，不是实测球心坐标。", "inputs": [ { "name": "opal-PS-S2.xyz", "format": "sphere-centres", "unit": "nm", "text": "177\nSphere centres of a model polystyrene opal crystallite (touching spheres, FCC), nanometres\nsphere -291.265806 -488.072069 -951.275010\nsphere 347.478078 -451.599248 -950.416416\nsphere 17.597579 -286.190636 -934.278511\nsphere -312.282920 -120.782025 -918.140605\nsphere 326.460964 -84.309204 -917.282011\nsphere -642.163419 44.626587 -902.002700\nsphere -3.419535 81.099408 -901.144106\nsphere 635.324349 117.572228 -900.285511\nsphere -333.300034 246.508020 -885.006200\nsphere 305.443850 282.980840 -884.147606\nsphere -24.436648 448.389452 -868.009701\nsphere -354.317147 613.798064 -851.871795\nsphere 284.426737 650.270884 -851.013201\nsphere 156.720408 -858.080035 -683.455651\nsphere -173.160091 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"value": "369.4", "unit": "nm" }, { "label": "D", "value": "522.4", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-OP-EDGE-SIO2", "family": "opal_geometry", "ability": "perception", "question": "The file lists the sphere centres (nm) of a model silica opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Fookes et al. (Sensors 2023; SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. What is the edge length of the conventional cubic unit cell of the sphere lattice, in nm?", "scope": "按论文 SEM 球径（266 nm）构建的理想接触球 FCC 晶粒模型；有效折射率 1.35 与入射角 30° 取自论文参数表。", "inputs": [ { "name": "opal-SiO2-266.xyz", "format": "sphere-centres", "unit": "nm", "text": "177\nSphere centres of a model silica opal crystallite (touching spheres, FCC), nanometres\nsphere -170.963234 82.041989 -775.141719\nsphere 230.913169 -141.920379 -750.560933\nsphere -70.726366 -362.512736 -707.379882\nsphere 82.537994 71.802875 -695.214950\nsphere -219.101541 -148.789482 -652.033899\nsphere -65.837182 285.526130 -639.868967\nsphere 182.774862 -372.751850 -627.453113\nsphere 336.039221 61.563762 -615.288181\nsphere -367.476716 64.933773 -596.687915\nsphere -214.212357 499.249384 -584.522984\nsphere 34.399686 -159.028595 -572.107129\nsphere 187.664045 275.287017 -559.942198\nsphere 436.276089 -382.990963 -547.526343\nsphere -515.851891 278.657027 -541.341932\nsphere 589.540448 51.324649 -535.361412\nsphere 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471.902055 -326.142410\nsphere -61.876928 -620.691537 -325.891488\nsphere 91.387431 -186.375925 -313.726556\nsphere 244.651790 247.939687 -301.561624\nsphere -612.128506 -183.005914 -295.126291\nsphere 493.263833 -410.338293 -289.145770\nsphere -458.864147 251.309697 -282.961359\nsphere 646.528192 23.977319 -276.980838\nsphere -305.599788 685.625309 -270.796427\nsphere -210.252104 -406.968282 -270.545505\nsphere -56.987745 27.347330 -258.380573\nsphere 96.276615 461.662941 -246.215641\nsphere 191.624299 -630.930650 -245.964719\nsphere -760.503681 30.717340 -239.780308\nsphere 344.888658 -196.615038 -233.799787\nsphere -607.239322 465.032952 -227.615376\nsphere 498.153017 237.700574 -221.634855\nsphere -358.627279 -193.245028 -215.199522\nsphere -205.362920 241.070584 -203.034590\nsphere -52.098561 675.386196 -190.869658\nsphere 43.249123 -417.207396 -190.618736\nsphere 196.513483 17.108216 -178.453804\nsphere -660.266813 -413.837385 -172.018470\nsphere 349.777842 451.423828 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289.145770\nsphere 612.128506 183.005914 295.126291\nsphere -244.651790 -247.939687 301.561624\nsphere -91.387431 186.375925 313.726556\nsphere 61.876928 620.691537 325.891488\nsphere 157.224612 -471.902055 326.142410\nsphere 310.488972 -37.586443 338.307342\nsphere -546.291324 -468.532044 344.742676\nsphere 463.753331 396.729169 350.472274\nsphere -393.026965 -34.216432 356.907608\nsphere -239.762606 400.099179 369.072540\nsphere -144.414922 -692.494412 369.323462\nsphere 8.849437 -258.178800 381.488394\nsphere 162.113796 176.136811 393.653326\nsphere 315.378155 610.452423 405.818257\nsphere 410.725840 -482.141168 406.069180\nsphere -541.402140 179.506822 412.253591\nsphere 563.990199 -47.825556 418.234111\nsphere -292.790097 -478.771158 424.669445\nsphere -139.525738 -44.455546 436.834377\nsphere 13.738621 389.860066 448.999309\nsphere 262.350664 -268.417914 461.415163\nsphere 415.615023 165.897698 473.580095\nsphere -441.165272 -265.047903 480.015428\nsphere -287.900913 169.267709 492.180360\nsphere -134.636554 603.583320 504.345292\nsphere -39.288870 -489.010271 504.596214\nsphere 113.975489 -54.694659 516.761146\nsphere 267.239848 379.620953 528.926078\nsphere -589.540448 -51.324649 535.361412\nsphere 515.851891 -278.657027 541.341932\nsphere -436.276089 382.990963 547.526343\nsphere -187.664045 -275.287017 559.942198\nsphere -34.399686 159.028595 572.107129\nsphere 214.212357 -499.249384 584.522984\nsphere 367.476716 -64.933773 596.687915\nsphere -336.039221 -61.563762 615.288181\nsphere -182.774862 372.751850 627.453113\nsphere 65.837182 -285.526130 639.868967\nsphere 219.101541 148.789482 652.033899\nsphere -82.537994 -71.802875 695.214950\nsphere 70.726366 362.512736 707.379882\nsphere -230.913169 141.920379 750.560933\nsphere 170.963234 -82.041989 775.141719\n" } ], "options": [ { "label": "A", "value": "266.0", "unit": "nm" }, { "label": "B", "value": "376.2", "unit": "nm" }, { "label": "C", "value": "460.7", "unit": "nm" }, { "label": "D", "value": "532.0", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-OP-PEAK-S3", "family": "opal_bragg", "ability": "inference", "question": "The file lists the sphere centres (nm) of a model polystyrene opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. Model the film as this lattice with its close-packed planes parallel to the film surface. The spheres have refractive index 1.59 and the voids are filled with a medium of refractive index 1.00; take the effective index from the volume-weighted average of the squared refractive indices (n_eff² = Σ f_i n_i²), using the sphere volume fraction of this packing. Light is incident along the film normal. What is the vacuum wavelength, in nm, of the first-order Bragg reflection from the close-packed planes?", "scope": "按论文 FESEM 球径构建的理想接触球 FCC 晶粒模型（177 个球心，确定性旋转）；不含尺寸分布与堆垛缺陷，不是实测球心坐标。", "inputs": [ { "name": "opal-PS-S3.xyz", "format": "sphere-centres", "unit": "nm", "text": "177\nSphere centres of a model polystyrene opal crystallite (touching spheres, FCC), nanometres\nsphere -31.492035 -79.245422 -1021.938430\nsphere 212.413201 331.343276 -946.954067\nsphere -116.197509 238.804739 -929.651777\nsphere -444.808219 146.266203 -912.349487\nsphere 532.826145 -159.163882 -861.622248\nsphere 204.215435 -251.702419 -844.319958\nsphere -200.902984 556.854901 -837.365124\nsphere -124.395275 -344.240956 -827.017667\nsphere -453.005986 -436.779493 -809.715377\nsphere 448.120671 158.886279 -769.335595\nsphere 119.509960 66.347742 -752.033304\nsphere -209.100750 -26.190795 -734.731014\nsphere -537.711460 -118.729331 -717.428724\nsphere 363.415196 476.936441 -677.048942\nsphere 439.922904 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"C", "value": "802.1", "unit": "nm" }, { "label": "D", "value": "815.0", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-OP-PEAK-S7-WATER", "family": "opal_bragg", "ability": "inference", "question": "The file lists the sphere centres (nm) of a model polystyrene opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. Model the film as this lattice with its close-packed planes parallel to the film surface. The spheres have refractive index 1.59 and the voids are filled with a medium of refractive index 1.33; take the effective index from the volume-weighted average of the squared refractive indices (n_eff² = Σ f_i n_i²), using the sphere volume fraction of this packing. Light is incident along the film normal. What is the vacuum wavelength, in nm, of the first-order Bragg reflection from the close-packed planes?", "scope": "按论文 FESEM 球径构建的理想接触球 FCC 晶粒模型（177 个球心，确定性旋转）；不含尺寸分布与堆垛缺陷，不是实测球心坐标。 空隙充水（n = 1.33）是模型假设（论文模拟了周围介质折射率的影响），不是实测条件。", "inputs": [ { "name": "opal-PS-S7.xyz", "format": "sphere-centres", "unit": "nm", "text": "177\nSphere centres of a model polystyrene opal crystallite (touching spheres, FCC), nanometres\nsphere 116.852492 -29.852346 -663.406249\nsphere -200.341316 -32.382119 -643.014987\nsphere -37.595916 -183.292066 -607.558249\nsphere -40.642426 319.055452 -592.625793\nsphere 125.149484 -334.202013 -572.101512\nsphere 122.102974 168.145505 -557.169055\nsphere -192.044324 -336.731787 -551.710250\nsphere -195.090834 165.615731 -536.777793\nsphere 284.848375 17.235558 -521.712317\nsphere -32.345433 14.705784 -501.321056\nsphere 447.593775 -133.674389 -486.255580\nsphere -349.539241 12.176010 -480.929794\nsphere 130.399967 -136.204163 -465.864318\nsphere 127.353457 366.143355 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232.998669\nsphere -620.840141 -111.411365 238.324455\nsphere 173.246366 245.085754 247.931125\nsphere -140.900933 -259.791538 253.389931\nsphere -143.947442 242.555980 268.322387\nsphere 339.038276 -408.171711 268.455406\nsphere -458.094741 -262.321312 273.781192\nsphere 335.991766 94.175807 283.387863\nsphere -461.141250 240.026206 288.713649\nsphere 21.844468 -410.701485 288.846668\nsphere 18.797958 91.646033 303.779125\nsphere -295.349340 -413.231258 309.237930\nsphere 15.751448 593.993551 318.711581\nsphere 498.737166 -56.734140 318.844601\nsphere -298.395850 89.116259 324.170386\nsphere 184.589868 -561.611431 324.303406\nsphere 181.543358 -59.263914 339.235862\nsphere -132.603940 -564.141205 344.694668\nsphere 178.496849 443.083604 354.168319\nsphere -135.650450 -61.793688 359.627124\nsphere -138.696959 440.553830 374.559581\nsphere 344.288759 -210.173860 374.692600\nsphere -452.844258 -64.323461 380.018386\nsphere 341.242249 292.173657 389.625057\nsphere 27.094951 -212.703634 395.083862\nsphere 24.048441 289.643883 410.016318\nsphere -290.098858 -215.233408 415.475124\nsphere 503.987649 141.263710 425.081794\nsphere -293.145367 287.114109 430.407580\nsphere 189.840351 -363.613581 430.540600\nsphere 186.793841 138.733937 445.473056\nsphere -127.353457 -366.143355 450.931862\nsphere -130.399967 136.204163 465.864318\nsphere 349.539241 -12.176010 480.929794\nsphere -447.593775 133.674389 486.255580\nsphere 32.345433 -14.705784 501.321056\nsphere -284.848375 -17.235558 521.712317\nsphere 195.090834 -165.615731 536.777793\nsphere 192.044324 336.731787 551.710250\nsphere -122.102974 -168.145505 557.169055\nsphere -125.149484 334.202013 572.101512\nsphere 40.642426 -319.055452 592.625793\nsphere 37.595916 183.292066 607.558249\nsphere 200.341316 32.382119 643.014987\nsphere -116.852492 29.852346 663.406249\n" } ], "options": [ { "label": "A", "value": "560.4", "unit": "nm" }, { "label": "B", "value": "583.6", "unit": "nm" }, { "label": "C", "value": "686.3", "unit": "nm" }, { "label": "D", "value": "970.6", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-OP-PEAK-SIO2-30", "family": "opal_bragg", "ability": "inference", "question": "The file lists the sphere centres (nm) of a model silica opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Fookes et al. (Sensors 2023; SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. Model the film as this lattice with its close-packed planes parallel to the film surface, and use an effective refractive index of 1.35 for the film. Light is incident from air at 30° from the film normal. What is the vacuum wavelength, in nm, of the first-order Bragg reflection from the close-packed planes?", "scope": "按论文 SEM 球径（266 nm）构建的理想接触球 FCC 晶粒模型；有效折射率 1.35 与入射角 30° 取自论文参数表。", "inputs": [ { "name": "opal-SiO2-266.xyz", "format": "sphere-centres", "unit": "nm", "text": "177\nSphere centres of a model silica opal crystallite (touching spheres, FCC), nanometres\nsphere -170.963234 82.041989 -775.141719\nsphere 230.913169 -141.920379 -750.560933\nsphere -70.726366 -362.512736 -707.379882\nsphere 82.537994 71.802875 -695.214950\nsphere -219.101541 -148.789482 -652.033899\nsphere -65.837182 285.526130 -639.868967\nsphere 182.774862 -372.751850 -627.453113\nsphere 336.039221 61.563762 -615.288181\nsphere -367.476716 64.933773 -596.687915\nsphere -214.212357 499.249384 -584.522984\nsphere 34.399686 -159.028595 -572.107129\nsphere 187.664045 275.287017 -559.942198\nsphere 436.276089 -382.990963 -547.526343\nsphere -515.851891 278.657027 -541.341932\nsphere 589.540448 51.324649 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"667.1", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-OP-ANGLE-SIO2", "family": "opal_bragg", "ability": "inference", "question": "The file lists the sphere centres (nm) of a model silica opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Fookes et al. (Sensors 2023; SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. Model the film as this lattice with its close-packed planes parallel to the film surface, and use an effective refractive index of 1.35 for the film. At what angle of incidence from the film normal, in degrees (light incident from air), does the first-order Bragg reflection from the close-packed planes occur at a vacuum wavelength of 500 nm?", "scope": "按论文 SEM 球径（266 nm）构建的理想接触球 FCC 晶粒模型；有效折射率 1.35 与入射角 30° 取自论文参数表。", "inputs": [ { "name": "opal-SiO2-266.xyz", "format": "sphere-centres", "unit": "nm", "text": "177\nSphere centres of a model silica opal crystallite (touching spheres, FCC), nanometres\nsphere -170.963234 82.041989 -775.141719\nsphere 230.913169 -141.920379 -750.560933\nsphere -70.726366 -362.512736 -707.379882\nsphere 82.537994 71.802875 -695.214950\nsphere -219.101541 -148.789482 -652.033899\nsphere -65.837182 285.526130 -639.868967\nsphere 182.774862 -372.751850 -627.453113\nsphere 336.039221 61.563762 -615.288181\nsphere -367.476716 64.933773 -596.687915\nsphere -214.212357 499.249384 -584.522984\nsphere 34.399686 -159.028595 -572.107129\nsphere 187.664045 275.287017 -559.942198\nsphere 436.276089 -382.990963 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473.580095\nsphere -441.165272 -265.047903 480.015428\nsphere -287.900913 169.267709 492.180360\nsphere -134.636554 603.583320 504.345292\nsphere -39.288870 -489.010271 504.596214\nsphere 113.975489 -54.694659 516.761146\nsphere 267.239848 379.620953 528.926078\nsphere -589.540448 -51.324649 535.361412\nsphere 515.851891 -278.657027 541.341932\nsphere -436.276089 382.990963 547.526343\nsphere -187.664045 -275.287017 559.942198\nsphere -34.399686 159.028595 572.107129\nsphere 214.212357 -499.249384 584.522984\nsphere 367.476716 -64.933773 596.687915\nsphere -336.039221 -61.563762 615.288181\nsphere -182.774862 372.751850 627.453113\nsphere 65.837182 -285.526130 639.868967\nsphere 219.101541 148.789482 652.033899\nsphere -82.537994 -71.802875 695.214950\nsphere 70.726366 362.512736 707.379882\nsphere -230.913169 141.920379 750.560933\nsphere 170.963234 -82.041989 775.141719\n" } ], "options": [ { "label": "A", "value": "29.8", "unit": "degree" }, { "label": "B", "value": "31.5", "unit": "degree" }, { "label": "C", "value": "44.9", "unit": "degree" }, { "label": "D", "value": "75.7", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-OP-DES-540", "family": "opal_design", "ability": "design", "question": "The four files list the sphere centres (nm) of model opal crystallites made from four different polystyrene sphere batches (files named by sample; each built from that sample's published sphere diameter; neighbouring spheres touch). Model conditions: the only measured input is the sphere diameter reported by Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. Model the film as this lattice with its close-packed planes parallel to the film surface. The spheres have refractive index 1.59 and the voids are filled with a medium of refractive index 1.00; take the effective index from the volume-weighted average of the squared refractive indices (n_eff² = Σ f_i n_i²), using the sphere volume fraction of this packing. You must choose one sample for a new film such that its first-order normal-incidence Bragg reflection from the close-packed planes is closest to 540 nm. Which sample should you choose?", "scope": "按论文 FESEM 球径构建的理想接触球 FCC 晶粒模型（177 个球心，确定性旋转）；不含尺寸分布与堆垛缺陷，不是实测球心坐标。", "inputs": [ { "name": "opal-PS-S5.xyz", "format": "sphere-centres", "unit": "nm", "text": "177\nSphere centres of a model polystyrene opal crystallite (touching spheres, FCC), nanometres\nsphere 33.594713 92.619317 -769.578974\nsphere -30.507931 -344.326570 -694.598603\nsphere -107.737610 -98.897938 -668.432447\nsphere 318.188156 -237.593798 -666.531488\nsphere -184.967289 146.530694 -642.266291\nsphere 240.958477 7.834834 -640.365332\nsphere -262.196968 391.959326 -616.100135\nsphere 163.728798 253.263466 -614.199176\nsphere 86.499119 498.692098 -588.033020\nsphere -249.069933 -290.415193 -567.285920\nsphere 176.855833 -429.111053 -565.384961\nsphere -326.299612 -44.986561 -541.119764\nsphere 99.626154 -183.682421 -539.218805\nsphere -403.529291 200.442071 -514.953608\nsphere 22.396475 61.746211 -513.052649\nsphere 448.322241 -76.949648 -511.151690\nsphere -54.833204 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the sphere centres (nm) of model opal crystallites made from four different polystyrene sphere batches (files named by sample; each built from that sample's published sphere diameter; neighbouring spheres touch). Model conditions: the only measured input is the sphere diameter reported by Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. Model the film as this lattice with its close-packed planes parallel to the film surface. The spheres have refractive index 1.59 and the voids are filled with a medium of refractive index 1.00; take the effective index from the volume-weighted average of the squared refractive indices (n_eff² = Σ f_i n_i²), using the sphere volume fraction of this packing. You must choose one sample for a new film such that its first-order normal-incidence Bragg reflection from the close-packed planes is closest to 820 nm. Which sample should you choose?", "scope": "按论文 FESEM 球径构建的理想接触球 FCC 晶粒模型（177 个球心，确定性旋转）；不含尺寸分布与堆垛缺陷，不是实测球心坐标。", "inputs": [ { "name": "opal-PS-S2.xyz", "format": "sphere-centres", "unit": "nm", "text": "177\nSphere centres of a model polystyrene opal crystallite (touching spheres, FCC), nanometres\nsphere -291.265806 -488.072069 -951.275010\nsphere 347.478078 -451.599248 -950.416416\nsphere 17.597579 -286.190636 -934.278511\nsphere -312.282920 -120.782025 -918.140605\nsphere 326.460964 -84.309204 -917.282011\nsphere -642.163419 44.626587 -902.002700\nsphere -3.419535 81.099408 -901.144106\nsphere 635.324349 117.572228 -900.285511\nsphere -333.300034 246.508020 -885.006200\nsphere 305.443850 282.980840 -884.147606\nsphere -24.436648 448.389452 -868.009701\nsphere -354.317147 613.798064 -851.871795\nsphere 284.426737 650.270884 -851.013201\nsphere 156.720408 -858.080035 -683.455651\nsphere -173.160091 -692.671423 -667.317745\nsphere 465.583793 -656.198603 -666.459151\nsphere -503.040589 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}, { "id": "FA-OP-DES-BELOW700", "family": "opal_design", "ability": "design", "question": "The four files list the sphere centres (nm) of model opal crystallites made from four different polystyrene sphere batches (files named by sample; each built from that sample's published sphere diameter; neighbouring spheres touch). Model conditions: the only measured input is the sphere diameter reported by Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. Model the film as this lattice with its close-packed planes parallel to the film surface. The spheres have refractive index 1.59 and the voids are filled with a medium of refractive index 1.00; take the effective index from the volume-weighted average of the squared refractive indices (n_eff² = Σ f_i n_i²), using the sphere volume fraction of this packing. You must choose one sample for a new film such that the spheres are as large as possible while its first-order normal-incidence Bragg reflection from the close-packed planes stays below 700 nm. Which sample should you choose?", "scope": "按论文 FESEM 球径构建的理想接触球 FCC 晶粒模型（177 个球心，确定性旋转）；不含尺寸分布与堆垛缺陷，不是实测球心坐标。", "inputs": [ { "name": "opal-PS-S4.xyz", "format": "sphere-centres", "unit": "nm", "text": "177\nSphere centres of a model polystyrene opal crystallite (touching spheres, FCC), nanometres\nsphere 295.847115 -1.996040 -935.229880\nsphere -187.817731 292.075597 -917.388017\nsphere -22.979659 14.664944 -864.651688\nsphere 141.858414 -262.745709 -811.915358\nsphere 186.382038 536.829628 -799.537438\nsphere -341.806432 31.325929 -794.073495\nsphere 306.696486 -540.156362 -759.179029\nsphere 351.220111 259.418975 -746.801108\nsphere -176.968359 -246.084724 -741.337166\nsphere -132.444735 553.490613 -728.959245\nsphere -660.633205 47.986913 -723.495303\nsphere 516.058183 -17.991678 -694.064779\nsphere -12.130287 -523.495377 -688.600837\nsphere 32.393337 276.079960 -676.222916\nsphere -495.795132 -229.423740 -670.758973\nsphere -451.271508 570.151597 -658.381053\nsphere 680.896255 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file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Kerelsky et al. (Nature 2019; STM); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. What is the moiré period (the moiré lattice constant), in nm?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "inputs": [ { "name": "TBG-K079-AA-map.txt", "text": "19\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample K079), nanometres\nAA 11.509010 -33.776251\nAA -5.993788 -30.315736\nAA -23.496586 -26.855221\nAA 23.257304 -20.348641\nAA 5.754505 -16.888126\nAA -11.748293 -13.427610\nAA -29.251092 -9.967095\nAA 35.005597 -6.921030\nAA 17.502798 -3.460515\nAA 0.000000 0.000000\nAA -17.502798 3.460515\nAA -35.005597 6.921030\nAA 29.251092 9.967095\nAA 11.748293 13.427610\nAA -5.754505 16.888126\nAA -23.257304 20.348641\nAA 23.496586 26.855221\nAA 5.993788 30.315736\nAA -11.509010 33.776251\n", "format": "aa-site-map", "unit": "nm" } ], "options": [ { "label": "A", "value": "15.45", "unit": "nm" }, { "label": "B", "value": "17.84", "unit": "nm" }, { "label": "C", "value": "30.90", "unit": "nm" }, { "label": "D", "value": "35.68", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-MO-AREA-M2", "family": "moire_geometry", "ability": "perception", "question": "The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Cao et al. (Nature 2018; device twist angles from transport); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. What is the area of one moiré unit cell, in nm²?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "inputs": [ { "name": "TBG-M2-AA-map.txt", "text": "37\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample M2), nanometres\nAA 10.250049 -38.945026\nAA -2.700753 -35.413122\nAA -15.651555 -31.881219\nAA 19.784168 -29.495254\nAA -28.602357 -28.349316\nAA 6.833366 -25.963350\nAA -6.117436 -22.431447\nAA 29.318287 -20.045482\nAA -19.068238 -18.899544\nAA 16.367485 -16.513578\nAA -32.019040 -15.367641\nAA 3.416683 -12.981675\nAA 38.852406 -10.595710\nAA -9.534119 -9.449772\nAA 25.901604 -7.063807\nAA -22.484921 -5.917869\nAA 12.950802 -3.531903\nAA -35.435723 -2.385965\nAA -0.000000 0.000000\nAA 35.435723 2.385965\nAA -12.950802 3.531903\nAA 22.484921 5.917869\nAA -25.901604 7.063807\nAA 9.534119 9.449772\nAA -38.852406 10.595710\nAA -3.416683 12.981675\nAA 32.019040 15.367641\nAA -16.367485 16.513578\nAA 19.068238 18.899544\nAA -29.318287 20.045482\nAA 6.117436 22.431447\nAA -6.833366 25.963350\nAA 28.602357 28.349316\nAA -19.784168 29.495254\nAA 15.651555 31.881219\nAA 2.700753 35.413122\nAA -10.250049 38.945026\n", "format": "aa-site-map", "unit": "nm" } ], "options": [ { "label": "A", "value": "52.0", "unit": "nm^2" }, { "label": "B", "value": "156.1", "unit": "nm^2" }, { "label": "C", "value": "180.2", "unit": "nm^2" }, { "label": "D", "value": "312.1", "unit": "nm^2" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-MO-PERIOD-D1", "family": "moire_geometry", "ability": "perception", "question": "The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Cao et al. (Nature 2018; device twist angles from transport); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. What is the moiré period (the moiré lattice constant), in nm?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "inputs": [ { "name": "TBG-D1-AA-map.txt", "text": "37\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample D1), nanometres\nAA 13.799125 -36.640384\nAA 0.922103 -34.517117\nAA -11.954919 -32.393851\nAA -24.831941 -30.270585\nAA 22.076439 -26.550189\nAA 9.199417 -24.426923\nAA -3.677605 -22.303656\nAA -16.554627 -20.180390\nAA -29.431649 -18.057123\nAA 30.353752 -16.459994\nAA 17.476730 -14.336728\nAA 4.599708 -12.213461\nAA -8.277314 -10.090195\nAA -21.154335 -7.966929\nAA 38.631066 -6.369799\nAA -34.031357 -5.843662\nAA 25.754044 -4.246533\nAA 12.877022 -2.123266\nAA -0.000000 0.000000\nAA -12.877022 2.123266\nAA -25.754044 4.246533\nAA 34.031357 5.843662\nAA -38.631066 6.369799\nAA 21.154335 7.966929\nAA 8.277314 10.090195\nAA -4.599708 12.213461\nAA -17.476730 14.336728\nAA -30.353752 16.459994\nAA 29.431649 18.057123\nAA 16.554627 20.180390\nAA 3.677605 22.303656\nAA -9.199417 24.426923\nAA -22.076439 26.550189\nAA 24.831941 30.270585\nAA 11.954919 32.393851\nAA -0.922103 34.517117\nAA -13.799125 36.640384\n", "format": "aa-site-map", "unit": "nm" } ], "options": [ { "label": "A", "value": "7.53", "unit": "nm" }, { "label": "B", "value": "11.30", "unit": "nm" }, { "label": "C", "value": "13.05", "unit": "nm" }, { "label": "D", "value": "22.60", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-MO-ATOMS-K110", "family": "moire_inference", "ability": "inference", "question": "The XYZ file lists all carbon atoms of both layers of a model twisted bilayer graphene near an AA-stacked site (angstrom; rigid twist, layer spacing 3.35 Å; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Kerelsky et al. (Nature 2019; STM); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. Assuming the two layers are unstrained and rigidly twisted, what is the moiré period (the moiré lattice constant) of this bilayer, in nm?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "inputs": [ { "name": "TBG-K110-atoms.xyz", "text": "962\nCarbon atoms of both layers of a model rigid twisted bilayer graphene near an AA site (sample K110), angstrom\nC -0.304561 -19.881611 0.000000\nC -3.109445 -19.432801 0.000000\nC 3.395883 -19.228073 0.000000\nC -4.511886 -19.208396 0.000000\nC 1.993441 -19.003668 0.000000\nC -0.811442 -18.554858 0.000000\nC 5.693886 -18.350130 0.000000\nC -2.213884 -18.330453 0.000000\nC 4.291444 -18.125725 0.000000\nC -5.018767 -17.881644 0.000000\nC 1.486561 -17.676915 0.000000\nC -6.421208 -17.657239 0.000000\nC 7.991888 -17.472187 0.000000\nC 0.084119 -17.452511 0.000000\nC 6.589447 -17.247782 0.000000\nC -9.226092 -17.208429 0.000000\nC -2.720764 -17.003701 0.000000\nC 3.784563 -16.798973 0.000000\nC -4.123206 -16.779296 0.000000\nC 10.289891 -16.594244 0.000000\nC 2.382122 -16.574568 0.000000\nC 8.887449 -16.369839 0.000000\nC -6.928089 -16.330486 0.000000\nC -0.422761 -16.125758 0.000000\nC -8.330530 -16.106082 0.000000\nC 6.082566 -15.921030 0.000000\nC -1.825203 -15.901353 0.000000\nC 4.680125 -15.696625 0.000000\nC -11.135414 -15.657272 0.000000\nC 11.185452 -15.491897 0.000000\nC -4.630086 -15.452544 0.000000\nC -12.537855 -15.432867 0.000000\nC 1.875241 -15.247815 0.000000\nC -6.032528 -15.228139 0.000000\nC 8.380569 -15.043087 0.000000\nC 0.472800 -15.023410 0.000000\nC 6.978127 -14.818682 0.000000\nC -8.837411 -14.779329 0.000000\nC 13.483455 -14.613954 0.000000\nC -2.332083 -14.574601 0.000000\nC -10.239853 -14.554924 0.000000\nC 4.173244 -14.369872 0.000000\nC -3.734525 -14.350196 0.000000\nC 10.678572 -14.165144 0.000000\nC 2.770802 -14.145468 0.000000\nC -13.044736 -14.106115 0.000000\nC 9.276130 -13.940739 0.000000\nC -6.539408 -13.901386 0.000000\nC -0.034081 -13.696658 0.000000\nC -7.941850 -13.676981 0.000000\nC 6.471247 -13.491930 0.000000\nC -1.436522 -13.472253 0.000000\nC 12.976574 -13.287201 0.000000\nC 5.068805 -13.267525 0.000000\nC -10.746733 -13.228172 0.000000\nC 11.574133 -13.062797 0.000000\nC -4.241406 -13.023443 0.000000\nC -12.149175 -13.003767 0.000000\nC 2.263922 -12.818715 0.000000\nC -5.643847 -12.799039 0.000000\nC 8.769249 -12.613987 0.000000\nC 0.861480 -12.594310 0.000000\nC -14.954058 -12.554957 0.000000\nC 15.274577 -12.409259 0.000000\nC 7.366808 -12.389582 0.000000\nC -8.448730 -12.350229 0.000000\nC 13.872135 -12.184854 0.000000\nC -1.943403 -12.145501 0.000000\nC -9.851172 -12.125824 0.000000\nC 4.561925 -11.940772 0.000000\nC -3.345845 -11.921096 0.000000\nC 11.067252 -11.736044 0.000000\nC 3.159483 -11.716367 0.000000\nC -12.656055 -11.677014 0.000000\nC 9.664811 -11.511639 0.000000\nC -6.150728 -11.472286 0.000000\nC -14.058497 -11.452610 0.000000\nC 16.170138 -11.306911 0.000000\nC 0.354600 -11.267558 0.000000\nC -7.553169 -11.247881 0.000000\nC 6.859927 -11.062830 0.000000\nC -1.047842 -11.043153 0.000000\nC 13.365255 -10.858101 0.000000\nC 5.457486 -10.838425 0.000000\nC -10.358053 -10.799072 0.000000\nC 11.962813 -10.633696 0.000000\nC -3.852725 -10.594343 0.000000\nC -11.760494 -10.574667 0.000000\nC 2.652603 -10.389615 0.000000\nC -5.255167 -10.369938 0.000000\nC 9.157930 -10.184887 0.000000\nC 1.250161 -10.165210 0.000000\nC -14.565377 -10.125857 0.000000\nC 15.663258 -9.980158 0.000000\nC 7.755488 -9.960482 0.000000\nC -8.060050 -9.921129 0.000000\nC -15.967819 -9.901452 0.000000\nC 14.260816 -9.755754 0.000000\nC -1.554722 -9.716400 0.000000\nC -9.462491 -9.696724 0.000000\nC 4.950605 -9.511672 0.000000\nC -2.957164 -9.491996 0.000000\nC 11.455933 -9.306944 0.000000\nC 3.548164 -9.287267 0.000000\nC -12.267375 -9.247914 0.000000\nC 10.053491 -9.082539 0.000000\nC -5.762047 -9.043186 0.000000\nC -13.669816 -9.023509 0.000000\nC 16.558819 -8.877811 0.000000\nC 0.743280 -8.838458 0.000000\nC -7.164489 -8.818781 0.000000\nC 7.248608 -8.633729 0.000000\nC -0.659161 -8.614053 0.000000\nC -16.474700 -8.574700 0.000000\nC 13.753935 -8.429001 0.000000\nC 5.846166 -8.409325 0.000000\nC -9.969372 -8.369971 0.000000\nC -17.877141 -8.350295 0.000000\nC 12.351494 -8.204596 0.000000\nC -3.464044 -8.165243 0.000000\nC -11.371814 -8.145567 0.000000\nC 3.041283 -7.960515 0.000000\nC -4.866486 -7.940838 0.000000\nC 9.546611 -7.755787 0.000000\nC 1.638841 -7.736110 0.000000\nC -14.176697 -7.696757 0.000000\nC 16.051938 -7.551058 0.000000\nC 8.144169 -7.531382 0.000000\nC -7.671369 -7.492029 0.000000\nC -15.579138 -7.472352 0.000000\nC 14.649497 -7.326653 0.000000\nC -1.166042 -7.287300 0.000000\nC -9.073811 -7.267624 0.000000\nC 5.339286 -7.082572 0.000000\nC -2.568483 -7.062896 0.000000\nC -18.384022 -7.023542 0.000000\nC 11.844613 -6.877844 0.000000\nC 3.936844 -6.858167 0.000000\nC -11.878694 -6.818814 0.000000\nC 18.349941 -6.673115 0.000000\nC 10.442172 -6.653439 0.000000\nC -5.373367 -6.614086 0.000000\nC -13.281136 -6.594409 0.000000\nC 16.947499 -6.448711 0.000000\nC 1.131961 -6.409358 0.000000\nC -6.775808 -6.389681 0.000000\nC 7.637288 -6.204629 0.000000\nC -0.270481 -6.184953 0.000000\nC -16.086019 -6.145600 0.000000\nC 14.142616 -5.999901 0.000000\nC 6.234847 -5.980224 0.000000\nC -9.580691 -5.940871 0.000000\nC -17.488461 -5.921195 0.000000\nC 12.740174 -5.775496 0.000000\nC -3.075364 -5.736143 0.000000\nC -10.983133 -5.716467 0.000000\nC 3.429964 -5.531415 0.000000\nC -4.477805 -5.511738 0.000000\nC 9.935291 -5.326686 0.000000\nC 2.027522 -5.307010 0.000000\nC -13.788016 -5.267657 0.000000\nC 16.440619 -5.121958 0.000000\nC 8.532850 -5.102282 0.000000\nC -7.282689 -5.062929 0.000000\nC -15.190458 -5.043252 0.000000\nC 15.038177 -4.897553 0.000000\nC -0.777361 -4.858200 0.000000\nC -8.685130 -4.838524 0.000000\nC 5.727966 -4.653472 0.000000\nC -2.179803 -4.633795 0.000000\nC -17.995341 -4.594442 0.000000\nC 12.233294 -4.448744 0.000000\nC 4.325525 -4.429067 0.000000\nC -11.490014 -4.389714 0.000000\nC -19.397783 -4.370037 0.000000\nC 18.738621 -4.244015 0.000000\nC 10.830852 -4.224339 0.000000\nC -4.984686 -4.184986 0.000000\nC -12.892455 -4.165309 0.000000\nC 17.336180 -4.019611 0.000000\nC 1.520642 -3.980257 0.000000\nC -6.387128 -3.960581 0.000000\nC 8.025969 -3.775529 0.000000\nC 0.118200 -3.755853 0.000000\nC -15.697338 -3.716500 0.000000\nC 14.531297 -3.570801 0.000000\nC 6.623527 -3.551124 0.000000\nC -9.192011 -3.511771 0.000000\nC -17.099780 -3.492095 0.000000\nC 13.128855 -3.346396 0.000000\nC -2.686683 -3.307043 0.000000\nC -10.594452 -3.287366 0.000000\nC 19.634183 -3.141668 0.000000\nC 3.818644 -3.102315 0.000000\nC -4.089125 -3.082638 0.000000\nC 10.323972 -2.897586 0.000000\nC 2.416203 -2.877910 0.000000\nC -13.399336 -2.838557 0.000000\nC 16.829299 -2.692858 0.000000\nC 8.921530 -2.673182 0.000000\nC -6.894008 -2.633828 0.000000\nC -14.801777 -2.614152 0.000000\nC 15.426858 -2.468453 0.000000\nC -0.388681 -2.429100 0.000000\nC -8.296450 -2.409424 0.000000\nC 6.116647 -2.224372 0.000000\nC -1.791122 -2.204695 0.000000\nC -17.606660 -2.165342 0.000000\nC 12.621974 -2.019644 0.000000\nC 4.714205 -1.999967 0.000000\nC -11.101333 -1.960614 0.000000\nC -19.009102 -1.940937 0.000000\nC 19.127302 -1.814915 0.000000\nC 11.219533 -1.795239 0.000000\nC -4.596005 -1.755886 0.000000\nC -12.503775 -1.736209 0.000000\nC 17.724860 -1.590510 0.000000\nC 1.909322 -1.551157 0.000000\nC -5.998447 -1.531481 0.000000\nC 8.414650 -1.346429 0.000000\nC 0.506881 -1.326752 0.000000\nC -15.308658 -1.287399 0.000000\nC 14.919977 -1.141701 0.000000\nC 7.012208 -1.122024 0.000000\nC -8.803330 -1.082671 0.000000\nC -16.711099 -1.062995 0.000000\nC 13.517536 -0.917296 0.000000\nC -2.298003 -0.877943 0.000000\nC -10.205772 -0.858266 0.000000\nC 4.207325 -0.673215 0.000000\nC -3.700444 -0.653538 0.000000\nC -19.515983 -0.614185 0.000000\nC 10.712652 -0.468486 0.000000\nC 2.804883 -0.448810 0.000000\nC -13.010655 -0.409457 0.000000\nC 17.217980 -0.263758 0.000000\nC 9.310211 -0.244081 0.000000\nC -6.505328 -0.204728 0.000000\nC -14.413097 -0.185052 0.000000\nC 15.815538 -0.039353 0.000000\nC 0.000000 0.000000 0.000000\nC -7.907769 0.019677 0.000000\nC 6.505328 0.204728 0.000000\nC -1.402442 0.224405 0.000000\nC -17.217980 0.263758 0.000000\nC 13.010655 0.409457 0.000000\nC 5.102886 0.429133 0.000000\nC -10.712652 0.468486 0.000000\nC -18.620422 0.488163 0.000000\nC 19.515983 0.614185 0.000000\nC 11.608213 0.633861 0.000000\nC -4.207325 0.673215 0.000000\nC -12.115094 0.692891 0.000000\nC 18.113541 0.838590 0.000000\nC 2.298003 0.877943 0.000000\nC -5.609766 0.897619 0.000000\nC 8.803330 1.082671 0.000000\nC 0.895561 1.102348 0.000000\nC -14.919977 1.141701 0.000000\nC 15.308658 1.287399 0.000000\nC 7.400889 1.307076 0.000000\nC -8.414650 1.346429 0.000000\nC -16.322419 1.366106 0.000000\nC 13.906216 1.511804 0.000000\nC -1.909322 1.551157 0.000000\nC -9.817091 1.570834 0.000000\nC 4.596005 1.755886 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19.159337 3.350000\nC 2.735812 19.488913 3.350000\nC 1.329320 19.686353 3.350000\n", "format": "xyz", "unit": "angstrom" } ], "options": [ { "label": "A", "value": "12.81", "unit": "nm" }, { "label": "B", "value": "17.45", "unit": "nm" }, { "label": "C", "value": "22.19", "unit": "nm" }, { "label": "D", "value": "25.63", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-MO-NFULL-M1", "family": "moire_inference", "ability": "inference", "question": "The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Cao et al. (Nature 2018; device twist angles from transport); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. What is the superlattice density n_s, the carrier density that completely fills one set of spin- and valley-degenerate moiré bands, in units of 10¹² cm⁻²?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "inputs": [ { "name": "TBG-M1-AA-map.txt", "text": "55\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample M1), nanometres\nAA 6.481066 -43.328528\nAA -14.471768 -41.351342\nAA 17.528247 -38.268558\nAA -3.424587 -36.291372\nAA -24.377420 -34.314187\nAA 28.575428 -33.208589\nAA 7.622595 -31.231403\nAA -13.330239 -29.254217\nAA -34.283073 -27.277031\nAA 18.669776 -26.171434\nAA -2.283058 -24.194248\nAA -23.235891 -22.217062\nAA 29.716957 -21.111465\nAA 8.764124 -19.134279\nAA -12.188710 -17.157093\nAA 40.764139 -16.051496\nAA -33.141544 -15.179907\nAA 19.811305 -14.074310\nAA -1.141529 -12.097124\nAA -22.094363 -10.119938\nAA 30.858486 -9.014341\nAA -43.047196 -8.142752\nAA 9.905652 -7.037155\nAA -11.047181 -5.059969\nAA 41.905667 -3.954372\nAA -32.000015 -3.082783\nAA 20.952834 -1.977186\nAA 0.000000 0.000000\nAA -20.952834 1.977186\nAA 32.000015 3.082783\nAA -41.905667 3.954372\nAA 11.047181 5.059969\nAA -9.905652 7.037155\nAA 43.047196 8.142752\nAA -30.858486 9.014341\nAA 22.094363 10.119938\nAA 1.141529 12.097124\nAA -19.811305 14.074310\nAA 33.141544 15.179907\nAA -40.764139 16.051496\nAA 12.188710 17.157093\nAA -8.764124 19.134279\nAA -29.716957 21.111465\nAA 23.235891 22.217062\nAA 2.283058 24.194248\nAA -18.669776 26.171434\nAA 34.283073 27.277031\nAA 13.330239 29.254217\nAA -7.622595 31.231403\nAA -28.575428 33.208589\nAA 24.377420 34.314187\nAA 3.424587 36.291372\nAA -17.528247 38.268558\nAA 14.471768 41.351342\nAA -6.481066 43.328528\n", "format": "aa-site-map", "unit": "nm" } ], "options": [ { "label": "A", "value": "0.782", "unit": "10^12 cm^-2" }, { "label": "B", "value": "3.128", "unit": "10^12 cm^-2" }, { "label": "C", "value": "6.257", "unit": "10^12 cm^-2" }, { "label": "D", "value": "9.385", "unit": "10^12 cm^-2" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-MO-NHALF-K079", "family": "moire_inference", "ability": "inference", "question": "The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Kerelsky et al. (Nature 2019; STM); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. What carrier density corresponds to half filling of one set of spin- and valley-degenerate moiré bands (where correlated insulators appear), in units of 10¹² cm⁻²?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "inputs": [ { "name": "TBG-K079-AA-map.txt", "text": "19\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample K079), nanometres\nAA 11.509010 -33.776251\nAA -5.993788 -30.315736\nAA -23.496586 -26.855221\nAA 23.257304 -20.348641\nAA 5.754505 -16.888126\nAA -11.748293 -13.427610\nAA -29.251092 -9.967095\nAA 35.005597 -6.921030\nAA 17.502798 -3.460515\nAA 0.000000 0.000000\nAA -17.502798 3.460515\nAA -35.005597 6.921030\nAA 29.251092 9.967095\nAA 11.748293 13.427610\nAA -5.754505 16.888126\nAA -23.257304 20.348641\nAA 23.496586 26.855221\nAA 5.993788 30.315736\nAA -11.509010 33.776251\n", "format": "aa-site-map", "unit": "nm" } ], "options": [ { "label": "A", "value": "0.363", "unit": "10^12 cm^-2" }, { "label": "B", "value": "0.628", "unit": "10^12 cm^-2" }, { "label": "C", "value": "0.725", "unit": "10^12 cm^-2" }, { "label": "D", "value": "1.451", "unit": "10^12 cm^-2" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-MO-TWIST-D1", "family": "moire_inference", "ability": "inference", "question": "The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Cao et al. (Nature 2018; device twist angles from transport); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. The graphene lattice constant is 0.246 nm. What twist angle between the two layers produces this moiré pattern, in degrees?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "inputs": [ { "name": "TBG-D1-AA-map.txt", "text": "37\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample D1), nanometres\nAA 13.799125 -36.640384\nAA 0.922103 -34.517117\nAA -11.954919 -32.393851\nAA -24.831941 -30.270585\nAA 22.076439 -26.550189\nAA 9.199417 -24.426923\nAA -3.677605 -22.303656\nAA -16.554627 -20.180390\nAA -29.431649 -18.057123\nAA 30.353752 -16.459994\nAA 17.476730 -14.336728\nAA 4.599708 -12.213461\nAA -8.277314 -10.090195\nAA -21.154335 -7.966929\nAA 38.631066 -6.369799\nAA -34.031357 -5.843662\nAA 25.754044 -4.246533\nAA 12.877022 -2.123266\nAA -0.000000 0.000000\nAA -12.877022 2.123266\nAA -25.754044 4.246533\nAA 34.031357 5.843662\nAA -38.631066 6.369799\nAA 21.154335 7.966929\nAA 8.277314 10.090195\nAA -4.599708 12.213461\nAA -17.476730 14.336728\nAA -30.353752 16.459994\nAA 29.431649 18.057123\nAA 16.554627 20.180390\nAA 3.677605 22.303656\nAA -9.199417 24.426923\nAA -22.076439 26.550189\nAA 24.831941 30.270585\nAA 11.954919 32.393851\nAA -0.922103 34.517117\nAA -13.799125 36.640384\n", "format": "aa-site-map", "unit": "nm" } ], "options": [ { "label": "A", "value": "0.019", "unit": "degree" }, { "label": "B", "value": "0.540", "unit": "degree" }, { "label": "C", "value": "0.624", "unit": "degree" }, { "label": "D", "value": "1.080", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-MO-DES-HALF", "family": "moire_design", "ability": "design", "question": "The four files list the centres of the AA-stacked regions (nm) of model twisted bilayer graphene samples (files named by sample; each built from that sample's published twist angle; rigid twist without relaxation or strain). Model conditions: the only measured input is the twist angle reported by Cao et al. (Nature 2018; device twist angles from transport) or Kerelsky et al. (Nature 2019; STM); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. You must choose one sample such that half filling of one set of spin- and valley-degenerate moiré bands occurs at a carrier density closest to 1.3 × 10¹² cm⁻². Which sample should you choose?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "inputs": [ { "name": "TBG-M2-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "37\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample M2), nanometres\nAA 10.250049 -38.945026\nAA -2.700753 -35.413122\nAA -15.651555 -31.881219\nAA 19.784168 -29.495254\nAA -28.602357 -28.349316\nAA 6.833366 -25.963350\nAA -6.117436 -22.431447\nAA 29.318287 -20.045482\nAA -19.068238 -18.899544\nAA 16.367485 -16.513578\nAA -32.019040 -15.367641\nAA 3.416683 -12.981675\nAA 38.852406 -10.595710\nAA -9.534119 -9.449772\nAA 25.901604 -7.063807\nAA -22.484921 -5.917869\nAA 12.950802 -3.531903\nAA -35.435723 -2.385965\nAA -0.000000 0.000000\nAA 35.435723 2.385965\nAA -12.950802 3.531903\nAA 22.484921 5.917869\nAA -25.901604 7.063807\nAA 9.534119 9.449772\nAA -38.852406 10.595710\nAA -3.416683 12.981675\nAA 32.019040 15.367641\nAA -16.367485 16.513578\nAA 19.068238 18.899544\nAA -29.318287 20.045482\nAA 6.117436 22.431447\nAA -6.833366 25.963350\nAA 28.602357 28.349316\nAA -19.784168 29.495254\nAA 15.651555 31.881219\nAA 2.700753 35.413122\nAA -10.250049 38.945026\n" }, { "name": "TBG-D1-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "37\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample D1), nanometres\nAA 13.799125 -36.640384\nAA 0.922103 -34.517117\nAA -11.954919 -32.393851\nAA -24.831941 -30.270585\nAA 22.076439 -26.550189\nAA 9.199417 -24.426923\nAA -3.677605 -22.303656\nAA -16.554627 -20.180390\nAA -29.431649 -18.057123\nAA 30.353752 -16.459994\nAA 17.476730 -14.336728\nAA 4.599708 -12.213461\nAA -8.277314 -10.090195\nAA -21.154335 -7.966929\nAA 38.631066 -6.369799\nAA -34.031357 -5.843662\nAA 25.754044 -4.246533\nAA 12.877022 -2.123266\nAA -0.000000 0.000000\nAA -12.877022 2.123266\nAA -25.754044 4.246533\nAA 34.031357 5.843662\nAA -38.631066 6.369799\nAA 21.154335 7.966929\nAA 8.277314 10.090195\nAA -4.599708 12.213461\nAA -17.476730 14.336728\nAA -30.353752 16.459994\nAA 29.431649 18.057123\nAA 16.554627 20.180390\nAA 3.677605 22.303656\nAA -9.199417 24.426923\nAA -22.076439 26.550189\nAA 24.831941 30.270585\nAA 11.954919 32.393851\nAA -0.922103 34.517117\nAA -13.799125 36.640384\n" }, { "name": "TBG-K110-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "43\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample K110), nanometres\nAA 21.338895 -38.921932\nAA -0.849520 -38.431462\nAA -23.037935 -37.940991\nAA 10.386274 -32.271453\nAA -11.802141 -31.780983\nAA 21.622068 -26.111445\nAA -0.566347 -25.620974\nAA -22.754761 -25.130504\nAA 32.857862 -19.951437\nAA 10.669447 -19.460966\nAA -11.518967 -18.970495\nAA -33.707382 -18.480025\nAA 21.905241 -13.300958\nAA -0.283173 -12.810487\nAA -22.471588 -12.320017\nAA 33.141035 -7.140950\nAA 10.952621 -6.650479\nAA -11.235794 -6.160008\nAA -33.424209 -5.669538\nAA 44.376829 -0.980941\nAA 22.188415 -0.490471\nAA 0.000000 -0.000000\nAA -22.188415 0.490471\nAA -44.376829 0.980941\nAA 33.424209 5.669538\nAA 11.235794 6.160008\nAA -10.952621 6.650479\nAA -33.141035 7.140950\nAA 22.471588 12.320017\nAA 0.283173 12.810487\nAA -21.905241 13.300958\nAA 33.707382 18.480025\nAA 11.518967 18.970495\nAA -10.669447 19.460966\nAA -32.857862 19.951437\nAA 22.754761 25.130504\nAA 0.566347 25.620974\nAA -21.622068 26.111445\nAA 11.802141 31.780983\nAA -10.386274 32.271453\nAA 23.037935 37.940991\nAA 0.849520 38.431462\nAA -21.338895 38.921932\n" }, { "name": "TBG-M1-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "55\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample M1), nanometres\nAA 6.481066 -43.328528\nAA -14.471768 -41.351342\nAA 17.528247 -38.268558\nAA -3.424587 -36.291372\nAA -24.377420 -34.314187\nAA 28.575428 -33.208589\nAA 7.622595 -31.231403\nAA -13.330239 -29.254217\nAA -34.283073 -27.277031\nAA 18.669776 -26.171434\nAA -2.283058 -24.194248\nAA -23.235891 -22.217062\nAA 29.716957 -21.111465\nAA 8.764124 -19.134279\nAA -12.188710 -17.157093\nAA 40.764139 -16.051496\nAA -33.141544 -15.179907\nAA 19.811305 -14.074310\nAA -1.141529 -12.097124\nAA -22.094363 -10.119938\nAA 30.858486 -9.014341\nAA -43.047196 -8.142752\nAA 9.905652 -7.037155\nAA -11.047181 -5.059969\nAA 41.905667 -3.954372\nAA -32.000015 -3.082783\nAA 20.952834 -1.977186\nAA 0.000000 0.000000\nAA -20.952834 1.977186\nAA 32.000015 3.082783\nAA -41.905667 3.954372\nAA 11.047181 5.059969\nAA -9.905652 7.037155\nAA 43.047196 8.142752\nAA -30.858486 9.014341\nAA 22.094363 10.119938\nAA 1.141529 12.097124\nAA -19.811305 14.074310\nAA 33.141544 15.179907\nAA -40.764139 16.051496\nAA 12.188710 17.157093\nAA -8.764124 19.134279\nAA -29.716957 21.111465\nAA 23.235891 22.217062\nAA 2.283058 24.194248\nAA -18.669776 26.171434\nAA 34.283073 27.277031\nAA 13.330239 29.254217\nAA -7.622595 31.231403\nAA -28.575428 33.208589\nAA 24.377420 34.314187\nAA 3.424587 36.291372\nAA -17.528247 38.268558\nAA 14.471768 41.351342\nAA -6.481066 43.328528\n" } ], "options": [ { "label": "A", "value": "D1 (TBG-D1-AA-map.txt)" }, { "label": "B", "value": "K110 (TBG-K110-AA-map.txt)" }, { "label": "C", "value": "M1 (TBG-M1-AA-map.txt)" }, { "label": "D", "value": "M2 (TBG-M2-AA-map.txt)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-MO-DES-PERIOD", "family": "moire_design", "ability": "design", "question": "The four files list the centres of the AA-stacked regions (nm) of model twisted bilayer graphene samples (files named by sample; each built from that sample's published twist angle; rigid twist without relaxation or strain). Model conditions: the only measured input is the twist angle reported by Cao et al. (Nature 2018; device twist angles from transport) or Kerelsky et al. (Nature 2019; STM); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. You must choose one sample such that the moiré period is closest to 13.5 nm. Which sample should you choose?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "inputs": [ { "name": "TBG-K079-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "19\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample K079), nanometres\nAA 11.509010 -33.776251\nAA -5.993788 -30.315736\nAA -23.496586 -26.855221\nAA 23.257304 -20.348641\nAA 5.754505 -16.888126\nAA -11.748293 -13.427610\nAA -29.251092 -9.967095\nAA 35.005597 -6.921030\nAA 17.502798 -3.460515\nAA 0.000000 0.000000\nAA -17.502798 3.460515\nAA -35.005597 6.921030\nAA 29.251092 9.967095\nAA 11.748293 13.427610\nAA -5.754505 16.888126\nAA -23.257304 20.348641\nAA 23.496586 26.855221\nAA 5.993788 30.315736\nAA -11.509010 33.776251\n" }, { "name": "TBG-M2-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "37\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample M2), nanometres\nAA 10.250049 -38.945026\nAA -2.700753 -35.413122\nAA -15.651555 -31.881219\nAA 19.784168 -29.495254\nAA -28.602357 -28.349316\nAA 6.833366 -25.963350\nAA -6.117436 -22.431447\nAA 29.318287 -20.045482\nAA -19.068238 -18.899544\nAA 16.367485 -16.513578\nAA -32.019040 -15.367641\nAA 3.416683 -12.981675\nAA 38.852406 -10.595710\nAA -9.534119 -9.449772\nAA 25.901604 -7.063807\nAA -22.484921 -5.917869\nAA 12.950802 -3.531903\nAA -35.435723 -2.385965\nAA -0.000000 0.000000\nAA 35.435723 2.385965\nAA -12.950802 3.531903\nAA 22.484921 5.917869\nAA -25.901604 7.063807\nAA 9.534119 9.449772\nAA -38.852406 10.595710\nAA -3.416683 12.981675\nAA 32.019040 15.367641\nAA -16.367485 16.513578\nAA 19.068238 18.899544\nAA -29.318287 20.045482\nAA 6.117436 22.431447\nAA -6.833366 25.963350\nAA 28.602357 28.349316\nAA -19.784168 29.495254\nAA 15.651555 31.881219\nAA 2.700753 35.413122\nAA -10.250049 38.945026\n" }, { "name": "TBG-D1-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "37\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample D1), nanometres\nAA 13.799125 -36.640384\nAA 0.922103 -34.517117\nAA -11.954919 -32.393851\nAA -24.831941 -30.270585\nAA 22.076439 -26.550189\nAA 9.199417 -24.426923\nAA -3.677605 -22.303656\nAA -16.554627 -20.180390\nAA -29.431649 -18.057123\nAA 30.353752 -16.459994\nAA 17.476730 -14.336728\nAA 4.599708 -12.213461\nAA -8.277314 -10.090195\nAA -21.154335 -7.966929\nAA 38.631066 -6.369799\nAA -34.031357 -5.843662\nAA 25.754044 -4.246533\nAA 12.877022 -2.123266\nAA -0.000000 0.000000\nAA -12.877022 2.123266\nAA -25.754044 4.246533\nAA 34.031357 5.843662\nAA -38.631066 6.369799\nAA 21.154335 7.966929\nAA 8.277314 10.090195\nAA -4.599708 12.213461\nAA -17.476730 14.336728\nAA -30.353752 16.459994\nAA 29.431649 18.057123\nAA 16.554627 20.180390\nAA 3.677605 22.303656\nAA -9.199417 24.426923\nAA -22.076439 26.550189\nAA 24.831941 30.270585\nAA 11.954919 32.393851\nAA -0.922103 34.517117\nAA -13.799125 36.640384\n" }, { "name": "TBG-M1-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "55\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample M1), nanometres\nAA 6.481066 -43.328528\nAA -14.471768 -41.351342\nAA 17.528247 -38.268558\nAA -3.424587 -36.291372\nAA -24.377420 -34.314187\nAA 28.575428 -33.208589\nAA 7.622595 -31.231403\nAA -13.330239 -29.254217\nAA -34.283073 -27.277031\nAA 18.669776 -26.171434\nAA -2.283058 -24.194248\nAA -23.235891 -22.217062\nAA 29.716957 -21.111465\nAA 8.764124 -19.134279\nAA -12.188710 -17.157093\nAA 40.764139 -16.051496\nAA -33.141544 -15.179907\nAA 19.811305 -14.074310\nAA -1.141529 -12.097124\nAA -22.094363 -10.119938\nAA 30.858486 -9.014341\nAA -43.047196 -8.142752\nAA 9.905652 -7.037155\nAA -11.047181 -5.059969\nAA 41.905667 -3.954372\nAA -32.000015 -3.082783\nAA 20.952834 -1.977186\nAA 0.000000 0.000000\nAA -20.952834 1.977186\nAA 32.000015 3.082783\nAA -41.905667 3.954372\nAA 11.047181 5.059969\nAA -9.905652 7.037155\nAA 43.047196 8.142752\nAA -30.858486 9.014341\nAA 22.094363 10.119938\nAA 1.141529 12.097124\nAA -19.811305 14.074310\nAA 33.141544 15.179907\nAA -40.764139 16.051496\nAA 12.188710 17.157093\nAA -8.764124 19.134279\nAA -29.716957 21.111465\nAA 23.235891 22.217062\nAA 2.283058 24.194248\nAA -18.669776 26.171434\nAA 34.283073 27.277031\nAA 13.330239 29.254217\nAA -7.622595 31.231403\nAA -28.575428 33.208589\nAA 24.377420 34.314187\nAA 3.424587 36.291372\nAA -17.528247 38.268558\nAA 14.471768 41.351342\nAA -6.481066 43.328528\n" } ], "options": [ { "label": "A", "value": "M2 (TBG-M2-AA-map.txt)" }, { "label": "B", "value": "D1 (TBG-D1-AA-map.txt)" }, { "label": "C", "value": "M1 (TBG-M1-AA-map.txt)" }, { "label": "D", "value": "K079 (TBG-K079-AA-map.txt)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-MO-DES-FULL", "family": "moire_design", "ability": "design", "question": "The four files list the centres of the AA-stacked regions (nm) of model twisted bilayer graphene samples (files named by sample; each built from that sample's published twist angle; rigid twist without relaxation or strain). Model conditions: the only measured input is the twist angle reported by Cao et al. (Nature 2018; device twist angles from transport) or Kerelsky et al. (Nature 2019; STM); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. You must choose one sample such that the superlattice density n_s (complete filling of one set of spin- and valley-degenerate moiré bands) is closest to 2.8 × 10¹² cm⁻². Which sample should you choose?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "inputs": [ { "name": "TBG-K079-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "19\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample K079), nanometres\nAA 11.509010 -33.776251\nAA -5.993788 -30.315736\nAA -23.496586 -26.855221\nAA 23.257304 -20.348641\nAA 5.754505 -16.888126\nAA -11.748293 -13.427610\nAA -29.251092 -9.967095\nAA 35.005597 -6.921030\nAA 17.502798 -3.460515\nAA 0.000000 0.000000\nAA -17.502798 3.460515\nAA -35.005597 6.921030\nAA 29.251092 9.967095\nAA 11.748293 13.427610\nAA -5.754505 16.888126\nAA -23.257304 20.348641\nAA 23.496586 26.855221\nAA 5.993788 30.315736\nAA -11.509010 33.776251\n" }, { "name": "TBG-D1-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "37\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample D1), nanometres\nAA 13.799125 -36.640384\nAA 0.922103 -34.517117\nAA -11.954919 -32.393851\nAA -24.831941 -30.270585\nAA 22.076439 -26.550189\nAA 9.199417 -24.426923\nAA -3.677605 -22.303656\nAA -16.554627 -20.180390\nAA -29.431649 -18.057123\nAA 30.353752 -16.459994\nAA 17.476730 -14.336728\nAA 4.599708 -12.213461\nAA -8.277314 -10.090195\nAA -21.154335 -7.966929\nAA 38.631066 -6.369799\nAA -34.031357 -5.843662\nAA 25.754044 -4.246533\nAA 12.877022 -2.123266\nAA -0.000000 0.000000\nAA -12.877022 2.123266\nAA -25.754044 4.246533\nAA 34.031357 5.843662\nAA -38.631066 6.369799\nAA 21.154335 7.966929\nAA 8.277314 10.090195\nAA -4.599708 12.213461\nAA -17.476730 14.336728\nAA -30.353752 16.459994\nAA 29.431649 18.057123\nAA 16.554627 20.180390\nAA 3.677605 22.303656\nAA -9.199417 24.426923\nAA -22.076439 26.550189\nAA 24.831941 30.270585\nAA 11.954919 32.393851\nAA -0.922103 34.517117\nAA -13.799125 36.640384\n" }, { "name": "TBG-K110-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "43\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample K110), nanometres\nAA 21.338895 -38.921932\nAA -0.849520 -38.431462\nAA -23.037935 -37.940991\nAA 10.386274 -32.271453\nAA -11.802141 -31.780983\nAA 21.622068 -26.111445\nAA -0.566347 -25.620974\nAA -22.754761 -25.130504\nAA 32.857862 -19.951437\nAA 10.669447 -19.460966\nAA -11.518967 -18.970495\nAA -33.707382 -18.480025\nAA 21.905241 -13.300958\nAA -0.283173 -12.810487\nAA -22.471588 -12.320017\nAA 33.141035 -7.140950\nAA 10.952621 -6.650479\nAA -11.235794 -6.160008\nAA -33.424209 -5.669538\nAA 44.376829 -0.980941\nAA 22.188415 -0.490471\nAA 0.000000 -0.000000\nAA -22.188415 0.490471\nAA -44.376829 0.980941\nAA 33.424209 5.669538\nAA 11.235794 6.160008\nAA -10.952621 6.650479\nAA -33.141035 7.140950\nAA 22.471588 12.320017\nAA 0.283173 12.810487\nAA -21.905241 13.300958\nAA 33.707382 18.480025\nAA 11.518967 18.970495\nAA -10.669447 19.460966\nAA -32.857862 19.951437\nAA 22.754761 25.130504\nAA 0.566347 25.620974\nAA -21.622068 26.111445\nAA 11.802141 31.780983\nAA -10.386274 32.271453\nAA 23.037935 37.940991\nAA 0.849520 38.431462\nAA -21.338895 38.921932\n" }, { "name": "TBG-M1-AA-map.txt", "format": "aa-site-map", "unit": "nm", "text": "55\nAA-stacked region centres of a model rigid twisted bilayer graphene (sample M1), nanometres\nAA 6.481066 -43.328528\nAA -14.471768 -41.351342\nAA 17.528247 -38.268558\nAA -3.424587 -36.291372\nAA -24.377420 -34.314187\nAA 28.575428 -33.208589\nAA 7.622595 -31.231403\nAA -13.330239 -29.254217\nAA -34.283073 -27.277031\nAA 18.669776 -26.171434\nAA -2.283058 -24.194248\nAA -23.235891 -22.217062\nAA 29.716957 -21.111465\nAA 8.764124 -19.134279\nAA -12.188710 -17.157093\nAA 40.764139 -16.051496\nAA -33.141544 -15.179907\nAA 19.811305 -14.074310\nAA -1.141529 -12.097124\nAA -22.094363 -10.119938\nAA 30.858486 -9.014341\nAA -43.047196 -8.142752\nAA 9.905652 -7.037155\nAA -11.047181 -5.059969\nAA 41.905667 -3.954372\nAA -32.000015 -3.082783\nAA 20.952834 -1.977186\nAA 0.000000 0.000000\nAA -20.952834 1.977186\nAA 32.000015 3.082783\nAA -41.905667 3.954372\nAA 11.047181 5.059969\nAA -9.905652 7.037155\nAA 43.047196 8.142752\nAA -30.858486 9.014341\nAA 22.094363 10.119938\nAA 1.141529 12.097124\nAA -19.811305 14.074310\nAA 33.141544 15.179907\nAA -40.764139 16.051496\nAA 12.188710 17.157093\nAA -8.764124 19.134279\nAA -29.716957 21.111465\nAA 23.235891 22.217062\nAA 2.283058 24.194248\nAA -18.669776 26.171434\nAA 34.283073 27.277031\nAA 13.330239 29.254217\nAA -7.622595 31.231403\nAA -28.575428 33.208589\nAA 24.377420 34.314187\nAA 3.424587 36.291372\nAA -17.528247 38.268558\nAA 14.471768 41.351342\nAA -6.481066 43.328528\n" } ], "options": [ { "label": "A", "value": "M1 (TBG-M1-AA-map.txt)" }, { "label": "B", "value": "K110 (TBG-K110-AA-map.txt)" }, { "label": "C", "value": "K079 (TBG-K079-AA-map.txt)" }, { "label": "D", "value": "D1 (TBG-D1-AA-map.txt)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-6NCL", "family": "assembly_extent", "ability": "perception", "question": "The table lists the Cα centroid of every protein chain of the Paramecium bursaria chlorella virus 1 (PBCV-1) capsid (PDB 6NCL), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (Vp54 = major capsid protein; P1–P14 = penton and minor capsid proteins), copy, x, y, z (angstrom). Select all points labelled Vp54. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 3.5 Å（二十面体平均）。", "inputs": [ { "name": "6NCL-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/6NCL-chain-centroids.txt", "sha256": "c6d287cb481dedef6b45a18df13b34af9cec25669a44157c445959a58ed42be5", "chars": 244799 } ], "options": [ { "label": "A", "value": "172.64", "unit": "nm" }, { "label": "B", "value": "174.36", "unit": "nm" }, { "label": "C", "value": "200.11", "unit": "nm" }, { "label": "D", "value": "279.00", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-T-6NCL", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every protein chain of the Paramecium bursaria chlorella virus 1 (PBCV-1) capsid (PDB 6NCL), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (Vp54 = major capsid protein; P1–P14 = penton and minor capsid proteins), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. In this capsid the major capsid protein Vp54 forms trimeric pseudo-hexameric capsomers, and the 12 pentamers at the vertices are formed by a different protein. What is the triangulation number T of the icosahedral shell?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 3.5 Å（二十面体平均）。", "inputs": [ { "name": "6NCL-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/6NCL-chain-centroids.txt", "sha256": "c6d287cb481dedef6b45a18df13b34af9cec25669a44157c445959a58ed42be5", "chars": 244799 } ], "options": [ { "label": "A", "value": "28", "unit": "" }, { "label": "B", "value": "84", "unit": "" }, { "label": "C", "value": "168", "unit": "" }, { "label": "D", "value": "169", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-6NCL", "family": "scattering_q_design", "ability": "design", "question": "The table lists the Cα centroid of every protein chain of the Paramecium bursaria chlorella virus 1 (PBCV-1) capsid (PDB 6NCL), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (Vp54 = major capsid protein; P1–P14 = penton and minor capsid proteins), copy, x, y, z (angstrom). Select all points labelled Vp54. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 3.5 Å（二十面体平均）。", "inputs": [ { "name": "6NCL-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "url": "assets/families/assemblies/6NCL-chain-centroids.txt", "sha256": "c6d287cb481dedef6b45a18df13b34af9cec25669a44157c445959a58ed42be5", "chars": 244799 } ], "options": [ { "label": "A", "value": "0.0029", "unit": "nm^-1" }, { "label": "B", "value": "0.0107", "unit": "nm^-1" }, { "label": "C", "value": "0.0167", "unit": "nm^-1" }, { "label": "D", "value": "0.0180", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SS-1UBQ-43", "family": "secondary_structure", "ability": "inference", "question": "The excerpt contains residues 42–44 of chain A from PDB entry 1UBQ (ubiquitin, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone dihedrals φ and ψ of Leu43 (IUPAC sign convention) and assign the residue to the nearest of these reference backbone conformations, measuring distance in the (φ, ψ) plane with 360° periodicity: right-handed α-helix (φ −57°, ψ −47°), β-strand (φ −120°, ψ +130°), polyproline II (φ −75°, ψ +145°), left-handed α-helix (φ +57°, ψ +47°). Which conformation does Leu43 adopt?", "scope": "只含残基 42–44 的 ATOM 记录；参考构象中心为教科书典型值；条目的 HELIX/SHEET 记录作为审核证据，不给考生。", "inputs": [ { "name": "1UBQ-A43-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 321 N ARG A 42 32.478 30.917 22.269 1.00 5.73 N\nATOM 322 CA ARG A 42 31.200 30.329 22.780 1.00 6.97 C\nATOM 323 C ARG A 42 30.210 30.509 21.650 1.00 7.15 C\nATOM 324 O ARG A 42 29.978 31.726 21.269 1.00 7.33 O\nATOM 325 CB ARG A 42 30.847 30.931 24.118 1.00 13.23 C\nATOM 326 CG ARG A 42 29.412 30.796 24.598 1.00 21.27 C\nATOM 327 CD ARG A 42 29.271 31.314 26.016 1.00 26.14 C\nATOM 328 NE ARG A 42 27.875 31.317 26.443 1.00 32.26 N\nATOM 329 CZ ARG A 42 27.132 32.423 26.574 1.00 34.32 C\nATOM 330 NH1 ARG A 42 27.630 33.656 26.461 1.00 35.30 N\nATOM 331 NH2 ARG A 42 25.810 32.299 26.732 1.00 36.39 N\nATOM 332 N LEU A 43 29.694 29.436 21.054 1.00 4.65 N\nATOM 333 CA LEU A 43 28.762 29.573 19.906 1.00 3.51 C\nATOM 334 C LEU A 43 27.331 29.317 20.364 1.00 5.56 C\nATOM 335 O LEU A 43 27.101 28.346 21.097 1.00 4.19 O\nATOM 336 CB LEU A 43 29.151 28.655 18.755 1.00 3.74 C\nATOM 337 CG LEU A 43 30.416 28.912 17.980 1.00 6.32 C\nATOM 338 CD1 LEU A 43 30.738 27.693 17.122 1.00 9.55 C\nATOM 339 CD2 LEU A 43 30.205 30.168 17.129 1.00 6.41 C\nATOM 340 N ILE A 44 26.436 30.232 20.004 1.00 4.58 N\nATOM 341 CA ILE A 44 25.034 30.170 20.401 1.00 5.55 C\nATOM 342 C ILE A 44 24.101 30.149 19.196 1.00 5.46 C\nATOM 343 O ILE A 44 24.196 30.948 18.287 1.00 6.04 O\nATOM 344 CB ILE A 44 24.639 31.426 21.286 1.00 6.80 C\nATOM 345 CG1 ILE A 44 25.646 31.670 22.421 1.00 10.31 C\nATOM 346 CG2 ILE A 44 23.181 31.309 21.824 1.00 7.39 C\nATOM 347 CD1 ILE A 44 25.778 30.436 23.356 1.00 13.90 C\nEND\n" } ], "options": [ { "label": "A", "value": "right-handed α-helix" }, { "label": "B", "value": "left-handed α-helix" }, { "label": "C", "value": "β-strand" }, { "label": "D", "value": "polyproline II" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SS-6LYZ-90", "family": "secondary_structure", "ability": "inference", "question": "The excerpt contains residues 89–91 of chain A from PDB entry 6LYZ (hen egg-white lysozyme, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone dihedrals φ and ψ of Ala90 (IUPAC sign convention) and assign the residue to the nearest of these reference backbone conformations, measuring distance in the (φ, ψ) plane with 360° periodicity: right-handed α-helix (φ −57°, ψ −47°), β-strand (φ −120°, ψ +130°), polyproline II (φ −75°, ψ +145°), left-handed α-helix (φ +57°, ψ +47°). Which conformation does Ala90 adopt?", "scope": "只含残基 89–91 的 ATOM 记录；参考构象中心为教科书典型值；条目的 HELIX/SHEET 记录作为审核证据，不给考生。", "inputs": [ { "name": "6LYZ-A90-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 686 N THR A 89 -5.166 11.108 18.500 1.00 6.35 N\nATOM 687 CA THR A 89 -6.137 11.073 19.601 1.00 6.05 C\nATOM 688 C THR A 89 -5.518 11.514 20.928 1.00 6.93 C\nATOM 689 O THR A 89 -6.071 12.379 21.641 1.00 8.34 O\nATOM 690 CB THR A 89 -6.676 9.632 19.684 1.00 6.38 C\nATOM 691 OG1 THR A 89 -7.389 9.456 18.464 1.00 7.23 O\nATOM 692 CG2 THR A 89 -7.590 9.426 20.862 1.00 5.18 C\nATOM 693 N ALA A 90 -4.378 10.908 21.220 1.00 9.43 N\nATOM 694 CA ALA A 90 -3.609 11.188 22.439 1.00 7.16 C\nATOM 695 C ALA A 90 -3.093 12.623 22.544 1.00 7.06 C\nATOM 696 O ALA A 90 -3.062 13.219 23.642 1.00 11.16 O\nATOM 697 CB ALA A 90 -2.366 10.285 22.407 1.00 4.15 C\nATOM 698 N SER A 91 -2.704 13.142 21.390 1.00 7.90 N\nATOM 699 CA SER A 91 -2.271 14.538 21.243 1.00 5.16 C\nATOM 700 C SER A 91 -3.335 15.615 21.450 1.00 5.99 C\nATOM 701 O SER A 91 -3.088 16.646 22.107 1.00 6.67 O\nATOM 702 CB SER A 91 -1.709 14.771 19.858 1.00 9.90 C\nATOM 703 OG SER A 91 -0.485 14.073 19.653 1.00 5.99 O\nEND\n" } ], "options": [ { "label": "A", "value": "β-strand" }, { "label": "B", "value": "polyproline II" }, { "label": "C", "value": "left-handed α-helix" }, { "label": "D", "value": "right-handed α-helix" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-SS-1CRN-34", "family": "secondary_structure", "ability": "inference", "question": "The excerpt contains residues 33–35 of chain A from PDB entry 1CRN (crambin, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone dihedrals φ and ψ of Ile34 (IUPAC sign convention) and assign the residue to the nearest of these reference backbone conformations, measuring distance in the (φ, ψ) plane with 360° periodicity: right-handed α-helix (φ −57°, ψ −47°), β-strand (φ −120°, ψ +130°), polyproline II (φ −75°, ψ +145°), left-handed α-helix (φ +57°, ψ +47°). Which conformation does Ile34 adopt?", "scope": "只含残基 33–35 的 ATOM 记录；参考构象中心为教科书典型值；条目的 HELIX/SHEET 记录作为审核证据，不给考生。", "inputs": [ { "name": "1CRN-A34-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 230 N ILE A 33 9.793 13.410 9.173 1.00 6.02 N\nATOM 231 CA ILE A 33 10.280 14.760 8.823 1.00 5.24 C\nATOM 232 C ILE A 33 11.346 14.658 7.743 1.00 5.16 C\nATOM 233 O ILE A 33 11.971 13.583 7.552 1.00 7.19 O\nATOM 234 CB ILE A 33 10.790 15.535 10.085 1.00 5.49 C\nATOM 235 CG1 ILE A 33 12.059 14.803 10.671 1.00 6.85 C\nATOM 236 CG2 ILE A 33 9.684 15.686 11.138 1.00 6.45 C\nATOM 237 CD1 ILE A 33 12.733 15.676 11.781 1.00 8.94 C\nATOM 238 N ILE A 34 11.490 15.773 7.038 1.00 5.52 N\nATOM 239 CA ILE A 34 12.552 15.877 6.036 1.00 6.82 C\nATOM 240 C ILE A 34 13.590 16.917 6.560 1.00 6.92 C\nATOM 241 O ILE A 34 13.168 18.006 6.945 1.00 9.22 O\nATOM 242 CB ILE A 34 11.987 16.360 4.681 1.00 8.11 C\nATOM 243 CG1 ILE A 34 10.914 15.338 4.163 1.00 9.59 C\nATOM 244 CG2 ILE A 34 13.131 16.517 3.629 1.00 9.73 C\nATOM 245 CD1 ILE A 34 10.151 16.024 2.938 1.00 13.41 C\nATOM 246 N ILE A 35 14.856 16.493 6.536 1.00 7.06 N\nATOM 247 CA ILE A 35 15.930 17.454 6.941 1.00 7.52 C\nATOM 248 C ILE A 35 16.913 17.550 5.819 1.00 6.63 C\nATOM 249 O ILE A 35 17.097 16.660 4.970 1.00 7.90 O\nATOM 250 CB ILE A 35 16.622 16.995 8.285 1.00 8.07 C\nATOM 251 CG1 ILE A 35 17.360 15.651 8.067 1.00 9.41 C\nATOM 252 CG2 ILE A 35 15.592 16.974 9.434 1.00 9.46 C\nATOM 253 CD1 ILE A 35 18.298 15.206 9.219 1.00 9.85 C\nEND\n" } ], "options": [ { "label": "A", "value": "β-strand" }, { "label": "B", "value": "polyproline II" }, { "label": "C", "value": "right-handed α-helix" }, { "label": "D", "value": "left-handed α-helix" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-HG-EV1", "family": "binding_evidence_choice", "ability": "inference", "question": "The files give the SAMPL9 WP6 host (a carboxylated pillar[6]arene; host file shown with 12 carboxylates) and four candidate guests as 3D structures (XYZ, angstrom). Binding to WP6 was measured by isothermal titration calorimetry in 1× PBS at pH 7.40 and 298.15 K; all complexes are 1:1. Which guest binds WP6 most strongly, i.e. has the most negative measured binding free energy?", "scope": "主体与客体为 SAMPL9 提供的 3D 结构；答案依据实测 ITC 结合自由能（1× PBS，pH 7.40，298.15 K，1:1），证据只在审核侧。", "inputs": [ { "name": "WP6.xyz", "format": "xyz", "unit": "angstrom", "text": "150\nCoordinates in angstrom; atoms numbered from 1.\nC 5.066 1.219 -1.643\nC 5.319 -1.213 -0.267\nC 4.798 0.033 -2.350\nC 5.199 1.187 -0.231\nC 5.320 -0.026 0.489\nC 4.941 -1.181 -1.634\nH 5.280 2.123 0.320\nH 4.821 -2.116 -2.178\nC 4.530 0.003 -3.858\nH 5.073 -0.854 -4.279\nH 5.032 0.860 -4.328\nO 5.266 2.377 -2.381\nO 5.769 -2.370 0.352\nC 6.340 3.215 -1.875\nH 7.111 2.615 -1.372\nH 5.913 3.923 -1.155\nC 6.593 -3.209 -0.504\nH 5.937 -3.916 -1.024\nH 7.134 -2.609 -1.248\nC 7.064 4.004 -3.001\nC 7.670 -3.998 0.291\nO 7.958 3.382 -3.659\nO 8.739 -3.376 0.588\nO 6.801 5.247 -3.085\nO 7.454 -5.241 0.463\nC 1.110 1.219 -5.209\nC 2.428 -1.213 -4.740\nC 0.364 0.033 -5.330\nC 2.400 1.187 -4.618\nC 3.083 -0.027 -4.362\nC 1.055 -1.181 -5.096\nH 2.918 2.122 -4.413\nH 0.524 -2.116 -5.264\nC -1.076 0.003 -5.852\nH -1.169 -0.854 -6.533\nH -1.232 0.860 -6.521\nO 0.571 2.377 -5.751\nO 3.189 -2.371 -4.820\nC 1.547 3.215 -6.428\nH 2.367 2.615 -6.844\nH 1.956 3.922 -5.699\nC 2.860 -3.209 -5.961\nH 2.081 -3.916 -5.654\nH 2.486 -2.609 -6.802\nC 0.934 4.004 -7.618\nC 4.086 -3.999 -6.497\nO 0.729 5.247 -7.433\nO 4.127 -5.241 -6.223\nO 0.811 3.382 -8.721\nO 4.878 -3.376 -7.274\nC -3.956 1.220 -3.566\nC -2.891 -1.213 -4.473\nC -4.434 0.033 -2.980\nC -2.799 1.188 -4.387\nC -2.236 -0.026 -4.851\nC -3.886 -1.181 -3.462\nH -2.363 2.123 -4.733\nH -4.297 -2.116 -3.086\nC -5.606 0.003 -1.994\nH -6.242 -0.853 -2.254\nH -6.264 0.860 -2.194\nO -4.695 2.377 -3.370\nO -2.580 -2.370 -5.172\nC -4.794 3.215 -4.553\nH -4.744 2.615 -5.472\nH -3.957 3.923 -4.543\nC -3.733 -3.209 -5.457\nH -3.856 -3.916 -4.629\nH -4.648 -2.609 -5.554\nC -6.130 4.005 -4.617\nC -3.584 -3.998 -6.787\nO -6.072 5.248 -4.347\nO -3.326 -5.241 -6.687\nO -7.147 3.383 -5.063\nO -3.861 -3.376 -7.862\nC -5.066 1.219 1.643\nC -5.319 -1.213 0.267\nC -4.798 0.033 2.350\nC -5.199 1.187 0.231\nC -5.320 -0.026 -0.489\nC -4.941 -1.181 1.634\nH -5.280 2.123 -0.320\nH -4.821 -2.116 2.178\nC -4.530 0.003 3.858\nH -5.073 -0.854 4.279\nH -5.032 0.860 4.328\nO -5.266 2.377 2.381\nO -5.769 -2.370 -0.352\nC -6.340 3.215 1.875\nH -7.111 2.615 1.372\nH -5.913 3.923 1.155\nC -6.593 -3.209 0.504\nH -5.937 -3.916 1.024\nH -7.134 -2.609 1.248\nC -7.064 4.004 3.001\nC -7.670 -3.998 -0.291\nO -6.801 5.247 3.085\nO -7.454 -5.241 -0.463\nO -7.958 3.382 3.659\nO -8.739 -3.376 -0.588\nC -1.110 1.219 5.209\nC -2.428 -1.213 4.740\nC -0.364 0.033 5.330\nC -2.400 1.187 4.618\nC -3.083 -0.027 4.362\nC -1.055 -1.181 5.096\nH -2.918 2.122 4.413\nH -0.524 -2.116 5.264\nC 1.076 0.003 5.852\nH 1.169 -0.854 6.533\nH 1.232 0.860 6.521\nO -0.571 2.377 5.751\nO -3.189 -2.371 4.820\nC -1.547 3.215 6.428\nH -2.367 2.615 6.844\nH -1.956 3.922 5.699\nC -2.860 -3.209 5.961\nH -2.081 -3.916 5.654\nH -2.486 -2.609 6.802\nC -0.934 4.004 7.618\nC -4.086 -3.999 6.497\nO -0.729 5.247 7.433\nO -4.127 -5.241 6.223\nO -0.811 3.382 8.721\nO -4.878 -3.376 7.274\nC 3.956 1.220 3.566\nC 2.891 -1.213 4.473\nC 4.434 0.033 2.980\nC 2.799 1.188 4.387\nC 2.236 -0.026 4.851\nC 3.886 -1.181 3.462\nH 2.363 2.123 4.733\nH 4.297 -2.116 3.086\nC 5.606 0.003 1.994\nH 6.242 -0.853 2.254\nH 6.264 0.860 2.194\nO 4.695 2.377 3.370\nO 2.580 -2.370 5.172\nC 4.794 3.215 4.553\nH 4.744 2.615 5.472\nH 3.957 3.923 4.543\nC 3.733 -3.209 5.457\nH 3.856 -3.916 4.629\nH 4.648 -2.609 5.554\nC 6.130 4.005 4.617\nC 3.584 -3.998 6.787\nO 6.072 5.248 4.347\nO 3.326 -5.241 6.687\nO 7.147 3.383 5.063\nO 3.861 -3.376 7.862\n" }, { "name": "WP6-G12.xyz", "format": "xyz", "unit": "angstrom", "text": "50\nSAMPL9 WP6 guest G12 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.157 0.304 -1.041\nC -1.914 -1.454 -1.374\nC 0.565 0.036 -3.431\nC -1.195 -1.724 -3.761\nC -1.624 0.059 -1.451\nC 0.796 -0.460 -1.985\nC -0.972 -2.227 -2.319\nC -0.901 -0.211 -3.851\nC -1.801 0.586 -2.888\nC 0.505 -1.972 -1.961\nC -3.850 -0.818 -2.810\nC -3.343 0.530 -4.836\nC -4.037 1.659 -2.733\nC 0.386 -1.585 0.491\nC 2.331 -2.786 -0.484\nC 0.100 -3.879 -0.419\nN -3.225 0.491 -3.307\nN 0.823 -2.542 -0.624\nH 0.066 1.378 -1.084\nH 0.000 0.001 0.000\nH -1.796 -1.803 -0.342\nH -2.957 -1.661 -1.639\nH 0.802 1.104 -3.502\nH 1.244 -0.484 -4.119\nH -0.536 -2.269 -4.449\nH -2.220 -1.942 -4.082\nH -2.286 0.600 -0.764\nH 1.837 -0.267 -1.700\nH -1.195 -3.299 -2.272\nH -1.044 0.135 -4.882\nH -1.559 1.654 -2.935\nH 1.164 -2.500 -2.661\nH -4.890 -0.839 -3.143\nH -3.283 -1.644 -3.244\nH -3.786 -0.827 -1.721\nH -4.402 0.458 -5.091\nH -2.920 1.476 -5.180\nH -2.785 -0.318 -5.236\nH -5.070 1.543 -3.068\nH -3.970 1.609 -1.645\nH -3.603 2.586 -3.111\nH 0.640 -2.047 1.447\nH 0.924 -0.645 0.354\nH -0.692 -1.437 0.401\nH 2.511 -3.202 0.509\nH 2.630 -3.488 -1.264\nH 2.837 -1.826 -0.605\nH 0.365 -4.254 0.571\nH -0.974 -3.693 -0.494\nH 0.435 -4.564 -1.200\n" }, { "name": "WP6-G6.xyz", "format": "xyz", "unit": "angstrom", "text": "27\nSAMPL9 WP6 guest G6 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.296 0.887 -0.571\nC -0.095 0.684 -2.073\nC -1.701 1.342 -0.172\nC -0.091 -0.773 -2.535\nC -2.830 0.323 -0.342\nC -1.185 -1.689 -1.988\nC -3.180 0.003 -1.797\nC -2.639 -1.335 -2.305\nN -2.845 -1.383 -3.783\nH 0.001 0.000 0.000\nH 0.390 1.684 -0.255\nH -0.812 1.271 -2.654\nH 0.887 1.098 -2.341\nH -1.667 1.619 0.890\nH -1.955 2.263 -0.713\nH -0.100 -0.795 -3.631\nH 0.873 -1.212 -2.243\nH -2.622 -0.586 0.233\nH -3.722 0.766 0.120\nH -0.991 -2.697 -2.381\nH -1.065 -1.797 -0.904\nH -4.276 -0.047 -1.870\nH -2.895 0.832 -2.453\nH -3.272 -2.138 -1.906\nH -2.077 -1.882 -4.235\nH -2.888 -0.437 -4.168\nH -3.720 -1.863 -4.006\n" }, { "name": "WP6-G7.xyz", "format": "xyz", "unit": "angstrom", "text": "21\nSAMPL9 WP6 guest G7 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.575 0.875 -0.327\nC -1.927 0.419 -0.867\nC -0.727 1.845 0.841\nC -2.806 -0.172 0.235\nC -1.600 1.260 1.951\nC -2.951 0.750 1.446\nN -3.809 1.914 1.079\nH -0.000 0.000 0.000\nH 0.001 1.352 -1.128\nH -2.438 1.265 -1.341\nH -1.772 -0.331 -1.651\nH 0.263 2.087 1.246\nH -1.157 2.788 0.483\nH -3.791 -0.428 -0.173\nH -2.358 -1.117 0.570\nH -1.063 0.421 2.413\nH -1.742 2.005 2.743\nH -3.486 0.235 2.252\nH -3.242 2.758 0.973\nH -4.510 2.085 1.804\nH -4.294 1.737 0.196\n" }, { "name": "WP6-G1.xyz", "format": "xyz", "unit": "angstrom", "text": "39\nSAMPL9 WP6 guest G1 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.463 -0.861 0.499\nC -1.792 -1.167 -0.213\nC 0.531 -2.029 0.475\nC -2.611 -2.325 0.379\nC 1.833 -1.767 1.244\nC -3.179 -2.034 1.775\nC 1.723 -1.579 2.765\nC -3.315 -3.274 2.675\nC 1.682 -2.861 3.616\nC -2.007 -4.029 2.976\nC 0.497 -3.813 3.411\nC -0.881 -3.155 3.546\nN -1.159 -2.874 4.982\nH -0.000 -0.000 -0.000\nH -0.666 -0.538 1.523\nH -2.408 -0.259 -0.215\nH -1.578 -1.399 -1.264\nH 0.066 -2.941 0.844\nH 0.793 -2.231 -0.571\nH -3.456 -2.524 -0.293\nH -2.013 -3.238 0.361\nH 2.535 -2.584 1.037\nH 2.290 -0.861 0.825\nH -2.601 -1.267 2.296\nH -4.178 -1.595 1.650\nH 2.625 -1.037 3.080\nH 0.893 -0.916 3.025\nH -3.774 -2.965 3.621\nH -4.018 -3.975 2.208\nH 2.606 -3.426 3.437\nH 1.716 -2.565 4.672\nH -2.225 -4.856 3.664\nH -1.664 -4.510 2.053\nH 0.599 -4.276 2.423\nH 0.583 -4.644 4.124\nH -0.874 -2.185 3.063\nH -1.612 -3.676 5.427\nH -1.776 -2.063 5.078\nH -0.290 -2.677 5.486\n" } ], "options": [ { "label": "A", "value": "G7: cyclohexylammonium (WP6-G7.xyz)" }, { "label": "B", "value": "G1: cyclododecylammonium (WP6-G1.xyz)" }, { "label": "C", "value": "G12: trimethyl-[6-(trimethylammonio)-2-adamantyl]ammonium (WP6-G12.xyz)" }, { "label": "D", "value": "G6: cyclooctylammonium (WP6-G6.xyz)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-HG-EV2", "family": "binding_evidence_choice", "ability": "inference", "question": "The files give the SAMPL9 WP6 host (a carboxylated pillar[6]arene; host file shown with 12 carboxylates) and four candidate guests as 3D structures (XYZ, angstrom). Binding to WP6 was measured by isothermal titration calorimetry in 1× PBS at pH 7.40 and 298.15 K; all complexes are 1:1. Which guest binds WP6 most strongly, i.e. has the most negative measured binding free energy?", "scope": "主体与客体为 SAMPL9 提供的 3D 结构；答案依据实测 ITC 结合自由能（1× PBS，pH 7.40，298.15 K，1:1），证据只在审核侧。", "inputs": [ { "name": "WP6.xyz", "format": "xyz", "unit": "angstrom", "text": "150\nCoordinates in angstrom; atoms numbered from 1.\nC 5.066 1.219 -1.643\nC 5.319 -1.213 -0.267\nC 4.798 0.033 -2.350\nC 5.199 1.187 -0.231\nC 5.320 -0.026 0.489\nC 4.941 -1.181 -1.634\nH 5.280 2.123 0.320\nH 4.821 -2.116 -2.178\nC 4.530 0.003 -3.858\nH 5.073 -0.854 -4.279\nH 5.032 0.860 -4.328\nO 5.266 2.377 -2.381\nO 5.769 -2.370 0.352\nC 6.340 3.215 -1.875\nH 7.111 2.615 -1.372\nH 5.913 3.923 -1.155\nC 6.593 -3.209 -0.504\nH 5.937 -3.916 -1.024\nH 7.134 -2.609 -1.248\nC 7.064 4.004 -3.001\nC 7.670 -3.998 0.291\nO 7.958 3.382 -3.659\nO 8.739 -3.376 0.588\nO 6.801 5.247 -3.085\nO 7.454 -5.241 0.463\nC 1.110 1.219 -5.209\nC 2.428 -1.213 -4.740\nC 0.364 0.033 -5.330\nC 2.400 1.187 -4.618\nC 3.083 -0.027 -4.362\nC 1.055 -1.181 -5.096\nH 2.918 2.122 -4.413\nH 0.524 -2.116 -5.264\nC -1.076 0.003 -5.852\nH -1.169 -0.854 -6.533\nH -1.232 0.860 -6.521\nO 0.571 2.377 -5.751\nO 3.189 -2.371 -4.820\nC 1.547 3.215 -6.428\nH 2.367 2.615 -6.844\nH 1.956 3.922 -5.699\nC 2.860 -3.209 -5.961\nH 2.081 -3.916 -5.654\nH 2.486 -2.609 -6.802\nC 0.934 4.004 -7.618\nC 4.086 -3.999 -6.497\nO 0.729 5.247 -7.433\nO 4.127 -5.241 -6.223\nO 0.811 3.382 -8.721\nO 4.878 -3.376 -7.274\nC -3.956 1.220 -3.566\nC -2.891 -1.213 -4.473\nC -4.434 0.033 -2.980\nC -2.799 1.188 -4.387\nC -2.236 -0.026 -4.851\nC -3.886 -1.181 -3.462\nH -2.363 2.123 -4.733\nH -4.297 -2.116 -3.086\nC -5.606 0.003 -1.994\nH -6.242 -0.853 -2.254\nH -6.264 0.860 -2.194\nO -4.695 2.377 -3.370\nO -2.580 -2.370 -5.172\nC -4.794 3.215 -4.553\nH -4.744 2.615 -5.472\nH -3.957 3.923 -4.543\nC -3.733 -3.209 -5.457\nH -3.856 -3.916 -4.629\nH -4.648 -2.609 -5.554\nC -6.130 4.005 -4.617\nC -3.584 -3.998 -6.787\nO -6.072 5.248 -4.347\nO -3.326 -5.241 -6.687\nO -7.147 3.383 -5.063\nO -3.861 -3.376 -7.862\nC -5.066 1.219 1.643\nC -5.319 -1.213 0.267\nC -4.798 0.033 2.350\nC -5.199 1.187 0.231\nC -5.320 -0.026 -0.489\nC -4.941 -1.181 1.634\nH -5.280 2.123 -0.320\nH -4.821 -2.116 2.178\nC -4.530 0.003 3.858\nH -5.073 -0.854 4.279\nH -5.032 0.860 4.328\nO -5.266 2.377 2.381\nO -5.769 -2.370 -0.352\nC -6.340 3.215 1.875\nH -7.111 2.615 1.372\nH -5.913 3.923 1.155\nC -6.593 -3.209 0.504\nH -5.937 -3.916 1.024\nH -7.134 -2.609 1.248\nC -7.064 4.004 3.001\nC -7.670 -3.998 -0.291\nO -6.801 5.247 3.085\nO -7.454 -5.241 -0.463\nO -7.958 3.382 3.659\nO -8.739 -3.376 -0.588\nC -1.110 1.219 5.209\nC -2.428 -1.213 4.740\nC -0.364 0.033 5.330\nC -2.400 1.187 4.618\nC -3.083 -0.027 4.362\nC -1.055 -1.181 5.096\nH -2.918 2.122 4.413\nH -0.524 -2.116 5.264\nC 1.076 0.003 5.852\nH 1.169 -0.854 6.533\nH 1.232 0.860 6.521\nO -0.571 2.377 5.751\nO -3.189 -2.371 4.820\nC -1.547 3.215 6.428\nH -2.367 2.615 6.844\nH -1.956 3.922 5.699\nC -2.860 -3.209 5.961\nH -2.081 -3.916 5.654\nH -2.486 -2.609 6.802\nC -0.934 4.004 7.618\nC -4.086 -3.999 6.497\nO -0.729 5.247 7.433\nO -4.127 -5.241 6.223\nO -0.811 3.382 8.721\nO -4.878 -3.376 7.274\nC 3.956 1.220 3.566\nC 2.891 -1.213 4.473\nC 4.434 0.033 2.980\nC 2.799 1.188 4.387\nC 2.236 -0.026 4.851\nC 3.886 -1.181 3.462\nH 2.363 2.123 4.733\nH 4.297 -2.116 3.086\nC 5.606 0.003 1.994\nH 6.242 -0.853 2.254\nH 6.264 0.860 2.194\nO 4.695 2.377 3.370\nO 2.580 -2.370 5.172\nC 4.794 3.215 4.553\nH 4.744 2.615 5.472\nH 3.957 3.923 4.543\nC 3.733 -3.209 5.457\nH 3.856 -3.916 4.629\nH 4.648 -2.609 5.554\nC 6.130 4.005 4.617\nC 3.584 -3.998 6.787\nO 6.072 5.248 4.347\nO 3.326 -5.241 6.687\nO 7.147 3.383 5.063\nO 3.861 -3.376 7.862\n" }, { "name": "WP6-G10.xyz", "format": "xyz", "unit": "angstrom", "text": "42\nSAMPL9 WP6 guest G10 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.178 1.286 5.191\nC 0.509 1.750 6.313\nC 1.300 -0.621 5.073\nC 1.988 -0.157 6.194\nC 0.217 0.100 4.572\nC 1.593 1.028 6.814\nC -1.755 -1.829 4.982\nC -2.895 0.101 3.909\nC -2.326 -1.910 2.565\nC 0.527 0.424 9.323\nC 2.815 -0.548 9.292\nC 2.386 1.583 10.496\nC -0.522 -0.399 3.365\nC 2.329 1.525 8.012\nN -1.875 -1.009 3.705\nN 2.021 0.763 9.254\nH -1.022 1.854 4.808\nH 0.196 2.675 6.788\nH 1.616 -1.545 4.595\nH 2.831 -0.726 6.579\nH -1.018 -2.615 4.806\nH -1.431 -1.159 5.780\nH -2.737 -2.253 5.200\nH -2.960 0.670 2.980\nH -3.852 -0.365 4.151\nH -2.546 0.729 4.731\nH -2.403 -1.297 1.665\nH -1.577 -2.695 2.442\nH -3.296 -2.332 2.836\nH -0.030 1.362 9.295\nH 0.287 -0.202 8.462\nH 0.349 -0.110 10.258\nH 3.876 -0.298 9.243\nH 2.575 -1.056 10.228\nH 2.512 -1.148 8.432\nH 3.450 1.820 10.439\nH 1.781 2.492 10.487\nH 2.167 0.974 11.375\nH -0.713 0.412 2.654\nH 0.050 -1.173 2.843\nH 3.417 1.462 7.874\nH 2.088 2.575 8.228\n" }, { "name": "WP6-G4.xyz", "format": "xyz", "unit": "angstrom", "text": "20\nSAMPL9 WP6 guest G4 (challenge 3D structure; coordinates copied unchanged), angstrom\nC 0.369 0.356 1.870\nC 1.296 -1.352 -0.497\nC 1.348 1.697 -0.696\nC -1.326 0.232 -0.686\nN -2.118 -0.894 -0.129\nSi 0.409 0.225 -0.002\nH -0.143 1.268 2.192\nH -0.155 -0.495 2.315\nH 1.381 0.378 2.286\nH 1.336 -1.458 -1.586\nH 2.325 -1.361 -0.124\nH 0.789 -2.234 -0.096\nH 1.394 1.658 -1.789\nH 0.868 2.640 -0.417\nH 2.376 1.724 -0.321\nH -1.863 1.148 -0.425\nH -1.336 0.111 -1.773\nH -1.707 -1.808 -0.362\nH -2.200 -0.839 0.896\nH -3.075 -0.889 -0.507\n" }, { "name": "WP6-G9.xyz", "format": "xyz", "unit": "angstrom", "text": "30\nSAMPL9 WP6 guest G9 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.513 0.790 -0.563\nC -2.718 1.898 -1.022\nC -0.991 1.720 -2.845\nC -2.607 -0.584 -0.677\nC -0.887 -0.762 -2.496\nC -3.092 0.343 -2.963\nC -2.018 0.769 -0.242\nC -0.286 0.589 -2.073\nC -2.497 1.692 -2.531\nC -2.395 -0.792 -2.189\nN -3.171 2.784 -3.277\nO -2.943 -2.046 -2.565\nH -0.076 1.744 -0.243\nH 0.000 0.000 0.000\nH -3.789 1.899 -0.785\nH -2.316 2.868 -0.702\nH -0.554 2.686 -2.561\nH -0.818 1.592 -3.921\nH -2.140 -1.403 -0.115\nH -3.677 -0.632 -0.437\nH -0.716 -0.937 -3.566\nH -0.381 -1.586 -1.977\nH -4.174 0.309 -2.775\nH -2.971 0.185 -4.044\nH -2.171 0.911 0.833\nH 0.787 0.603 -2.292\nH -2.485 3.439 -3.667\nH -3.799 3.313 -2.663\nH -3.727 2.409 -4.052\nH -2.793 -2.144 -3.520\n" }, { "name": "WP6-G5.xyz", "format": "xyz", "unit": "angstrom", "text": "56\nSAMPL9 WP6 guest G5 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -1.578 0.689 0.408\nC -0.531 -1.591 0.597\nC -0.591 -0.414 -1.628\nC 0.607 0.407 1.623\nC 0.546 1.584 -0.601\nC 1.597 -0.697 -0.413\nC -1.373 -0.665 -0.315\nC -0.220 1.360 0.726\nC 0.826 -0.931 0.897\nC 0.766 0.236 -1.308\nC -2.727 -1.313 -0.621\nC -0.444 2.697 1.439\nC 2.984 -1.211 2.097\nC 1.860 -3.183 1.085\nC 0.885 -2.092 3.094\nC 2.864 1.119 -2.305\nC 0.705 1.399 -3.504\nC 1.741 -0.852 -3.319\nN 1.620 -1.833 1.772\nN 1.501 0.470 -2.578\nH -2.186 1.357 -0.218\nH -2.143 0.534 1.337\nH -1.074 -1.788 1.531\nH -0.381 -2.562 0.105\nH -0.442 -1.363 -2.159\nH -1.177 0.235 -2.292\nH 1.572 0.870 1.868\nH 0.082 0.243 2.574\nH -0.022 2.265 -1.248\nH 1.510 2.069 -0.397\nH 2.578 -0.249 -0.202\nH 1.779 -1.653 -0.923\nH -2.571 -2.262 -1.127\nH -3.310 -0.654 -1.261\nH -3.267 -1.484 0.307\nH 0.516 3.159 1.658\nH -0.982 2.529 2.369\nH -1.025 3.358 0.801\nH 3.525 -1.909 2.739\nH 3.512 -1.054 1.155\nH 2.806 -0.264 2.610\nH 2.445 -3.805 1.766\nH 0.887 -3.632 0.881\nH 2.407 -2.994 0.160\nH 1.507 -2.756 3.697\nH 0.741 -1.130 3.591\nH -0.073 -2.559 2.858\nH 3.361 1.269 -3.265\nH 2.686 2.072 -1.803\nH 3.436 0.441 -1.669\nH 1.286 1.538 -4.418\nH -0.252 0.920 -3.716\nH 0.562 2.348 -2.982\nH 2.282 -0.626 -4.239\nH 2.330 -1.499 -2.666\nH 0.767 -1.296 -3.534\n" } ], "options": [ { "label": "A", "value": "G4: trimethylsilylmethylammonium (WP6-G4.xyz)" }, { "label": "B", "value": "G5: [3,5-dimethyl-7-(trimethylammonio)-1-adamantyl]-trimethyl-ammonium (WP6-G5.xyz)" }, { "label": "C", "value": "G9: (3-hydroxy-1-adamantyl)ammonium (WP6-G9.xyz)" }, { "label": "D", "value": "G10: trimethyl-[[4-[(trimethylammonio)methyl]phenyl]methyl]ammonium (WP6-G10.xyz)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-HG-EV3", "family": "binding_evidence_choice", "ability": "inference", "question": "The files give the SAMPL9 WP6 host (a carboxylated pillar[6]arene; host file shown with 12 carboxylates) and four candidate guests as 3D structures (XYZ, angstrom). Binding to WP6 was measured by isothermal titration calorimetry in 1× PBS at pH 7.40 and 298.15 K; all complexes are 1:1. Which guest binds WP6 most strongly, i.e. has the most negative measured binding free energy?", "scope": "主体与客体为 SAMPL9 提供的 3D 结构；答案依据实测 ITC 结合自由能（1× PBS，pH 7.40，298.15 K，1:1），证据只在审核侧。", "inputs": [ { "name": "WP6.xyz", "format": "xyz", "unit": "angstrom", "text": "150\nCoordinates in angstrom; atoms numbered from 1.\nC 5.066 1.219 -1.643\nC 5.319 -1.213 -0.267\nC 4.798 0.033 -2.350\nC 5.199 1.187 -0.231\nC 5.320 -0.026 0.489\nC 4.941 -1.181 -1.634\nH 5.280 2.123 0.320\nH 4.821 -2.116 -2.178\nC 4.530 0.003 -3.858\nH 5.073 -0.854 -4.279\nH 5.032 0.860 -4.328\nO 5.266 2.377 -2.381\nO 5.769 -2.370 0.352\nC 6.340 3.215 -1.875\nH 7.111 2.615 -1.372\nH 5.913 3.923 -1.155\nC 6.593 -3.209 -0.504\nH 5.937 -3.916 -1.024\nH 7.134 -2.609 -1.248\nC 7.064 4.004 -3.001\nC 7.670 -3.998 0.291\nO 7.958 3.382 -3.659\nO 8.739 -3.376 0.588\nO 6.801 5.247 -3.085\nO 7.454 -5.241 0.463\nC 1.110 1.219 -5.209\nC 2.428 -1.213 -4.740\nC 0.364 0.033 -5.330\nC 2.400 1.187 -4.618\nC 3.083 -0.027 -4.362\nC 1.055 -1.181 -5.096\nH 2.918 2.122 -4.413\nH 0.524 -2.116 -5.264\nC -1.076 0.003 -5.852\nH -1.169 -0.854 -6.533\nH -1.232 0.860 -6.521\nO 0.571 2.377 -5.751\nO 3.189 -2.371 -4.820\nC 1.547 3.215 -6.428\nH 2.367 2.615 -6.844\nH 1.956 3.922 -5.699\nC 2.860 -3.209 -5.961\nH 2.081 -3.916 -5.654\nH 2.486 -2.609 -6.802\nC 0.934 4.004 -7.618\nC 4.086 -3.999 -6.497\nO 0.729 5.247 -7.433\nO 4.127 -5.241 -6.223\nO 0.811 3.382 -8.721\nO 4.878 -3.376 -7.274\nC -3.956 1.220 -3.566\nC -2.891 -1.213 -4.473\nC -4.434 0.033 -2.980\nC -2.799 1.188 -4.387\nC -2.236 -0.026 -4.851\nC -3.886 -1.181 -3.462\nH -2.363 2.123 -4.733\nH -4.297 -2.116 -3.086\nC -5.606 0.003 -1.994\nH -6.242 -0.853 -2.254\nH -6.264 0.860 -2.194\nO -4.695 2.377 -3.370\nO -2.580 -2.370 -5.172\nC -4.794 3.215 -4.553\nH -4.744 2.615 -5.472\nH -3.957 3.923 -4.543\nC -3.733 -3.209 -5.457\nH -3.856 -3.916 -4.629\nH -4.648 -2.609 -5.554\nC -6.130 4.005 -4.617\nC -3.584 -3.998 -6.787\nO -6.072 5.248 -4.347\nO -3.326 -5.241 -6.687\nO -7.147 3.383 -5.063\nO -3.861 -3.376 -7.862\nC -5.066 1.219 1.643\nC -5.319 -1.213 0.267\nC -4.798 0.033 2.350\nC -5.199 1.187 0.231\nC -5.320 -0.026 -0.489\nC -4.941 -1.181 1.634\nH -5.280 2.123 -0.320\nH -4.821 -2.116 2.178\nC -4.530 0.003 3.858\nH -5.073 -0.854 4.279\nH -5.032 0.860 4.328\nO -5.266 2.377 2.381\nO -5.769 -2.370 -0.352\nC -6.340 3.215 1.875\nH -7.111 2.615 1.372\nH -5.913 3.923 1.155\nC -6.593 -3.209 0.504\nH -5.937 -3.916 1.024\nH -7.134 -2.609 1.248\nC -7.064 4.004 3.001\nC -7.670 -3.998 -0.291\nO -6.801 5.247 3.085\nO -7.454 -5.241 -0.463\nO -7.958 3.382 3.659\nO -8.739 -3.376 -0.588\nC -1.110 1.219 5.209\nC -2.428 -1.213 4.740\nC -0.364 0.033 5.330\nC -2.400 1.187 4.618\nC -3.083 -0.027 4.362\nC -1.055 -1.181 5.096\nH -2.918 2.122 4.413\nH -0.524 -2.116 5.264\nC 1.076 0.003 5.852\nH 1.169 -0.854 6.533\nH 1.232 0.860 6.521\nO -0.571 2.377 5.751\nO -3.189 -2.371 4.820\nC -1.547 3.215 6.428\nH -2.367 2.615 6.844\nH -1.956 3.922 5.699\nC -2.860 -3.209 5.961\nH -2.081 -3.916 5.654\nH -2.486 -2.609 6.802\nC -0.934 4.004 7.618\nC -4.086 -3.999 6.497\nO -0.729 5.247 7.433\nO -4.127 -5.241 6.223\nO -0.811 3.382 8.721\nO -4.878 -3.376 7.274\nC 3.956 1.220 3.566\nC 2.891 -1.213 4.473\nC 4.434 0.033 2.980\nC 2.799 1.188 4.387\nC 2.236 -0.026 4.851\nC 3.886 -1.181 3.462\nH 2.363 2.123 4.733\nH 4.297 -2.116 3.086\nC 5.606 0.003 1.994\nH 6.242 -0.853 2.254\nH 6.264 0.860 2.194\nO 4.695 2.377 3.370\nO 2.580 -2.370 5.172\nC 4.794 3.215 4.553\nH 4.744 2.615 5.472\nH 3.957 3.923 4.543\nC 3.733 -3.209 5.457\nH 3.856 -3.916 4.629\nH 4.648 -2.609 5.554\nC 6.130 4.005 4.617\nC 3.584 -3.998 6.787\nO 6.072 5.248 4.347\nO 3.326 -5.241 6.687\nO 7.147 3.383 5.063\nO 3.861 -3.376 7.862\n" }, { "name": "WP6-G3.xyz", "format": "xyz", "unit": "angstrom", "text": "22\nSAMPL9 WP6 guest G3 (challenge 3D structure; coordinates copied unchanged), angstrom\nC 0.938 0.359 0.436\nC 1.176 1.850 0.149\nC 1.980 1.356 2.327\nC -0.363 0.943 2.501\nC 0.935 0.298 1.974\nC 1.254 2.464 1.559\nC -0.159 2.430 2.169\nN -0.207 3.235 3.414\nH -0.000 0.000 0.000\nH 1.758 -0.239 0.023\nH 2.122 1.984 -0.387\nH 0.375 2.285 -0.457\nH 2.062 1.541 3.402\nH 2.973 1.132 1.923\nH -1.253 0.537 2.009\nH -0.465 0.768 3.578\nH 1.120 -0.701 2.373\nH 1.734 3.445 1.574\nH -0.932 2.829 1.505\nH -0.212 2.630 4.242\nH -1.052 3.817 3.442\nH 0.607 3.856 3.481\n" }, { "name": "WP6-G11.xyz", "format": "xyz", "unit": "angstrom", "text": "20\nSAMPL9 WP6 guest G11 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.038 -0.221 1.073\nC 2.355 0.472 1.257\nC 1.785 -1.934 0.892\nC 1.335 -0.814 3.133\nC 1.345 -0.640 1.599\nN 2.653 -1.236 3.666\nH -0.793 -0.985 1.294\nH -0.368 0.715 1.537\nH -0.030 -0.059 -0.010\nH 3.360 0.217 1.614\nH 2.068 1.423 1.719\nH 2.418 0.633 0.175\nH 2.768 -2.272 1.235\nH 1.078 -2.748 1.085\nH 1.838 -1.791 -0.194\nH 0.619 -1.581 3.445\nH 1.085 0.124 3.641\nH 2.541 -1.866 4.467\nH 3.200 -0.425 3.976\nH 3.198 -1.729 2.950\n" }, { "name": "WP6-G8.xyz", "format": "xyz", "unit": "angstrom", "text": "36\nSAMPL9 WP6 guest G8 (challenge 3D structure; coordinates copied unchanged), angstrom\nC 2.262 -2.258 -2.188\nC 0.999 -2.684 -1.778\nC 3.119 -1.639 -1.277\nC 0.592 -2.491 -0.458\nC 2.712 -1.445 0.043\nC 1.448 -1.871 0.453\nC -0.610 -0.045 0.907\nC 1.338 0.778 2.212\nC 1.011 -1.662 1.873\nC 0.359 -0.747 4.558\nC -0.522 -0.399 3.365\nC -0.406 -0.818 5.872\nN 0.304 -0.332 2.089\nO 1.647 -0.171 7.214\nO -0.239 -1.269 8.362\nO 1.180 -2.559 6.813\nS 0.662 -1.251 7.210\nH 2.580 -2.410 -3.215\nH 0.333 -3.168 -2.486\nH 4.103 -1.308 -1.596\nH -0.394 -2.826 -0.147\nH 3.386 -0.962 0.745\nH -1.339 -0.856 0.844\nH -1.102 0.912 1.090\nH 0.009 -0.003 0.009\nH 1.977 0.545 3.066\nH 1.914 0.802 1.285\nH 0.803 1.717 2.367\nH 0.314 -2.445 2.191\nH 1.867 -1.679 2.556\nH 0.833 -1.717 4.365\nH 1.176 -0.019 4.644\nH -1.012 0.573 3.483\nH -1.282 -1.170 3.205\nH -1.191 -1.578 5.835\nH -0.855 0.144 6.135\n" }, { "name": "WP6-G5.xyz", "format": "xyz", "unit": "angstrom", "text": "56\nSAMPL9 WP6 guest G5 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -1.578 0.689 0.408\nC -0.531 -1.591 0.597\nC -0.591 -0.414 -1.628\nC 0.607 0.407 1.623\nC 0.546 1.584 -0.601\nC 1.597 -0.697 -0.413\nC -1.373 -0.665 -0.315\nC -0.220 1.360 0.726\nC 0.826 -0.931 0.897\nC 0.766 0.236 -1.308\nC -2.727 -1.313 -0.621\nC -0.444 2.697 1.439\nC 2.984 -1.211 2.097\nC 1.860 -3.183 1.085\nC 0.885 -2.092 3.094\nC 2.864 1.119 -2.305\nC 0.705 1.399 -3.504\nC 1.741 -0.852 -3.319\nN 1.620 -1.833 1.772\nN 1.501 0.470 -2.578\nH -2.186 1.357 -0.218\nH -2.143 0.534 1.337\nH -1.074 -1.788 1.531\nH -0.381 -2.562 0.105\nH -0.442 -1.363 -2.159\nH -1.177 0.235 -2.292\nH 1.572 0.870 1.868\nH 0.082 0.243 2.574\nH -0.022 2.265 -1.248\nH 1.510 2.069 -0.397\nH 2.578 -0.249 -0.202\nH 1.779 -1.653 -0.923\nH -2.571 -2.262 -1.127\nH -3.310 -0.654 -1.261\nH -3.267 -1.484 0.307\nH 0.516 3.159 1.658\nH -0.982 2.529 2.369\nH -1.025 3.358 0.801\nH 3.525 -1.909 2.739\nH 3.512 -1.054 1.155\nH 2.806 -0.264 2.610\nH 2.445 -3.805 1.766\nH 0.887 -3.632 0.881\nH 2.407 -2.994 0.160\nH 1.507 -2.756 3.697\nH 0.741 -1.130 3.591\nH -0.073 -2.559 2.858\nH 3.361 1.269 -3.265\nH 2.686 2.072 -1.803\nH 3.436 0.441 -1.669\nH 1.286 1.538 -4.418\nH -0.252 0.920 -3.716\nH 0.562 2.348 -2.982\nH 2.282 -0.626 -4.239\nH 2.330 -1.499 -2.666\nH 0.767 -1.296 -3.534\n" } ], "options": [ { "label": "A", "value": "G3: norbornan-2-ylammonium (WP6-G3.xyz)" }, { "label": "B", "value": "G8: 3-[benzyl(dimethyl)ammonio]propane-1-sulfonate (WP6-G8.xyz)" }, { "label": "C", "value": "G11: 2,2-dimethylpropylammonium (WP6-G11.xyz)" }, { "label": "D", "value": "G5: [3,5-dimethyl-7-(trimethylammonio)-1-adamantyl]-trimethyl-ammonium (WP6-G5.xyz)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-HG-DES1", "family": "binding_design_choice", "ability": "design", "question": "The files give the SAMPL9 WP6 host (a carboxylated pillar[6]arene; host file shown with 12 carboxylates) and four candidate guests as 3D structures (XYZ, angstrom). Binding to WP6 was measured by isothermal titration calorimetry in 1× PBS at pH 7.40 and 298.15 K; all complexes are 1:1. You start from guest G7 (cyclohexylammonium), whose measured binding free energy to WP6 under these conditions is -6.97 kcal/mol, and want a replacement guest that binds WP6 at least 2.0 kcal/mol more strongly (measured ΔG ≤ -8.97 kcal/mol). Exactly one of the four candidates achieves this in the measured data. Which one?", "scope": "主体与客体为 SAMPL9 提供的 3D 结构；答案依据实测 ITC 结合自由能（1× PBS，pH 7.40，298.15 K，1:1），证据只在审核侧。", "inputs": [ { "name": "WP6.xyz", "format": "xyz", "unit": "angstrom", "text": "150\nCoordinates in angstrom; atoms numbered from 1.\nC 5.066 1.219 -1.643\nC 5.319 -1.213 -0.267\nC 4.798 0.033 -2.350\nC 5.199 1.187 -0.231\nC 5.320 -0.026 0.489\nC 4.941 -1.181 -1.634\nH 5.280 2.123 0.320\nH 4.821 -2.116 -2.178\nC 4.530 0.003 -3.858\nH 5.073 -0.854 -4.279\nH 5.032 0.860 -4.328\nO 5.266 2.377 -2.381\nO 5.769 -2.370 0.352\nC 6.340 3.215 -1.875\nH 7.111 2.615 -1.372\nH 5.913 3.923 -1.155\nC 6.593 -3.209 -0.504\nH 5.937 -3.916 -1.024\nH 7.134 -2.609 -1.248\nC 7.064 4.004 -3.001\nC 7.670 -3.998 0.291\nO 7.958 3.382 -3.659\nO 8.739 -3.376 0.588\nO 6.801 5.247 -3.085\nO 7.454 -5.241 0.463\nC 1.110 1.219 -5.209\nC 2.428 -1.213 -4.740\nC 0.364 0.033 -5.330\nC 2.400 1.187 -4.618\nC 3.083 -0.027 -4.362\nC 1.055 -1.181 -5.096\nH 2.918 2.122 -4.413\nH 0.524 -2.116 -5.264\nC -1.076 0.003 -5.852\nH -1.169 -0.854 -6.533\nH -1.232 0.860 -6.521\nO 0.571 2.377 -5.751\nO 3.189 -2.371 -4.820\nC 1.547 3.215 -6.428\nH 2.367 2.615 -6.844\nH 1.956 3.922 -5.699\nC 2.860 -3.209 -5.961\nH 2.081 -3.916 -5.654\nH 2.486 -2.609 -6.802\nC 0.934 4.004 -7.618\nC 4.086 -3.999 -6.497\nO 0.729 5.247 -7.433\nO 4.127 -5.241 -6.223\nO 0.811 3.382 -8.721\nO 4.878 -3.376 -7.274\nC -3.956 1.220 -3.566\nC -2.891 -1.213 -4.473\nC -4.434 0.033 -2.980\nC -2.799 1.188 -4.387\nC -2.236 -0.026 -4.851\nC -3.886 -1.181 -3.462\nH -2.363 2.123 -4.733\nH -4.297 -2.116 -3.086\nC -5.606 0.003 -1.994\nH -6.242 -0.853 -2.254\nH -6.264 0.860 -2.194\nO -4.695 2.377 -3.370\nO -2.580 -2.370 -5.172\nC -4.794 3.215 -4.553\nH -4.744 2.615 -5.472\nH -3.957 3.923 -4.543\nC -3.733 -3.209 -5.457\nH -3.856 -3.916 -4.629\nH -4.648 -2.609 -5.554\nC -6.130 4.005 -4.617\nC -3.584 -3.998 -6.787\nO -6.072 5.248 -4.347\nO -3.326 -5.241 -6.687\nO -7.147 3.383 -5.063\nO -3.861 -3.376 -7.862\nC -5.066 1.219 1.643\nC -5.319 -1.213 0.267\nC -4.798 0.033 2.350\nC -5.199 1.187 0.231\nC -5.320 -0.026 -0.489\nC -4.941 -1.181 1.634\nH -5.280 2.123 -0.320\nH -4.821 -2.116 2.178\nC -4.530 0.003 3.858\nH -5.073 -0.854 4.279\nH -5.032 0.860 4.328\nO -5.266 2.377 2.381\nO -5.769 -2.370 -0.352\nC -6.340 3.215 1.875\nH -7.111 2.615 1.372\nH -5.913 3.923 1.155\nC -6.593 -3.209 0.504\nH -5.937 -3.916 1.024\nH -7.134 -2.609 1.248\nC -7.064 4.004 3.001\nC -7.670 -3.998 -0.291\nO -6.801 5.247 3.085\nO -7.454 -5.241 -0.463\nO -7.958 3.382 3.659\nO -8.739 -3.376 -0.588\nC -1.110 1.219 5.209\nC -2.428 -1.213 4.740\nC -0.364 0.033 5.330\nC -2.400 1.187 4.618\nC -3.083 -0.027 4.362\nC -1.055 -1.181 5.096\nH -2.918 2.122 4.413\nH -0.524 -2.116 5.264\nC 1.076 0.003 5.852\nH 1.169 -0.854 6.533\nH 1.232 0.860 6.521\nO -0.571 2.377 5.751\nO -3.189 -2.371 4.820\nC -1.547 3.215 6.428\nH -2.367 2.615 6.844\nH -1.956 3.922 5.699\nC -2.860 -3.209 5.961\nH -2.081 -3.916 5.654\nH -2.486 -2.609 6.802\nC -0.934 4.004 7.618\nC -4.086 -3.999 6.497\nO -0.729 5.247 7.433\nO -4.127 -5.241 6.223\nO -0.811 3.382 8.721\nO -4.878 -3.376 7.274\nC 3.956 1.220 3.566\nC 2.891 -1.213 4.473\nC 4.434 0.033 2.980\nC 2.799 1.188 4.387\nC 2.236 -0.026 4.851\nC 3.886 -1.181 3.462\nH 2.363 2.123 4.733\nH 4.297 -2.116 3.086\nC 5.606 0.003 1.994\nH 6.242 -0.853 2.254\nH 6.264 0.860 2.194\nO 4.695 2.377 3.370\nO 2.580 -2.370 5.172\nC 4.794 3.215 4.553\nH 4.744 2.615 5.472\nH 3.957 3.923 4.543\nC 3.733 -3.209 5.457\nH 3.856 -3.916 4.629\nH 4.648 -2.609 5.554\nC 6.130 4.005 4.617\nC 3.584 -3.998 6.787\nO 6.072 5.248 4.347\nO 3.326 -5.241 6.687\nO 7.147 3.383 5.063\nO 3.861 -3.376 7.862\n" }, { "name": "WP6-G2.xyz", "format": "xyz", "unit": "angstrom", "text": "46\nSAMPL9 WP6 guest G2 (challenge 3D structure; coordinates copied unchanged), angstrom\nC 2.034 -2.522 1.835\nC 0.591 -0.492 2.208\nC -0.009 -3.610 -0.014\nC -1.400 -1.539 0.331\nC 2.681 -2.313 3.199\nC 1.237 -0.282 3.572\nC -0.657 -3.818 -1.378\nC -2.048 -1.747 -1.033\nC 0.610 -1.963 1.785\nC 0.009 -2.135 0.392\nC 3.616 -0.006 2.766\nC 3.157 -0.755 5.071\nC -3.044 -4.024 -0.578\nC -2.559 -3.313 -2.889\nN 2.662 -0.841 3.621\nN -2.067 -3.224 -1.438\nH 2.651 -2.072 1.049\nH 2.009 -3.598 1.621\nH -0.448 -0.142 2.256\nH 1.085 0.131 1.453\nH -0.522 -4.212 0.745\nH 1.020 -3.988 -0.055\nH -1.348 -0.462 0.533\nH -2.031 -1.964 1.120\nH 2.134 -2.876 3.966\nH 3.724 -2.647 3.197\nH 1.287 0.783 3.826\nH 0.660 -0.801 4.347\nH -0.064 -3.323 -2.157\nH -0.733 -4.884 -1.621\nH -3.083 -1.387 -1.038\nH -1.485 -1.207 -1.805\nH -0.010 -2.533 2.491\nH 0.645 -1.589 -0.318\nH 3.558 1.027 3.114\nH 4.622 -0.409 2.898\nH 3.293 -0.089 1.727\nH 3.143 0.295 5.367\nH 2.481 -1.347 5.690\nH 4.172 -1.157 5.102\nH -4.026 -3.553 -0.662\nH -3.065 -5.047 -0.959\nH -2.683 -3.996 0.452\nH -3.564 -2.889 -2.927\nH -1.868 -2.743 -3.512\nH -2.567 -4.367 -3.175\n" }, { "name": "WP6-G6.xyz", "format": "xyz", "unit": "angstrom", "text": "27\nSAMPL9 WP6 guest G6 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.296 0.887 -0.571\nC -0.095 0.684 -2.073\nC -1.701 1.342 -0.172\nC -0.091 -0.773 -2.535\nC -2.830 0.323 -0.342\nC -1.185 -1.689 -1.988\nC -3.180 0.003 -1.797\nC -2.639 -1.335 -2.305\nN -2.845 -1.383 -3.783\nH 0.001 0.000 0.000\nH 0.390 1.684 -0.255\nH -0.812 1.271 -2.654\nH 0.887 1.098 -2.341\nH -1.667 1.619 0.890\nH -1.955 2.263 -0.713\nH -0.100 -0.795 -3.631\nH 0.873 -1.212 -2.243\nH -2.622 -0.586 0.233\nH -3.722 0.766 0.120\nH -0.991 -2.697 -2.381\nH -1.065 -1.797 -0.904\nH -4.276 -0.047 -1.870\nH -2.895 0.832 -2.453\nH -3.272 -2.138 -1.906\nH -2.077 -1.882 -4.235\nH -2.888 -0.437 -4.168\nH -3.720 -1.863 -4.006\n" }, { "name": "WP6-G3.xyz", "format": "xyz", "unit": "angstrom", "text": "22\nSAMPL9 WP6 guest G3 (challenge 3D structure; coordinates copied unchanged), angstrom\nC 0.938 0.359 0.436\nC 1.176 1.850 0.149\nC 1.980 1.356 2.327\nC -0.363 0.943 2.501\nC 0.935 0.298 1.974\nC 1.254 2.464 1.559\nC -0.159 2.430 2.169\nN -0.207 3.235 3.414\nH -0.000 0.000 0.000\nH 1.758 -0.239 0.023\nH 2.122 1.984 -0.387\nH 0.375 2.285 -0.457\nH 2.062 1.541 3.402\nH 2.973 1.132 1.923\nH -1.253 0.537 2.009\nH -0.465 0.768 3.578\nH 1.120 -0.701 2.373\nH 1.734 3.445 1.574\nH -0.932 2.829 1.505\nH -0.212 2.630 4.242\nH -1.052 3.817 3.442\nH 0.607 3.856 3.481\n" }, { "name": "WP6-G1.xyz", "format": "xyz", "unit": "angstrom", "text": "39\nSAMPL9 WP6 guest G1 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.463 -0.861 0.499\nC -1.792 -1.167 -0.213\nC 0.531 -2.029 0.475\nC -2.611 -2.325 0.379\nC 1.833 -1.767 1.244\nC -3.179 -2.034 1.775\nC 1.723 -1.579 2.765\nC -3.315 -3.274 2.675\nC 1.682 -2.861 3.616\nC -2.007 -4.029 2.976\nC 0.497 -3.813 3.411\nC -0.881 -3.155 3.546\nN -1.159 -2.874 4.982\nH -0.000 -0.000 -0.000\nH -0.666 -0.538 1.523\nH -2.408 -0.259 -0.215\nH -1.578 -1.399 -1.264\nH 0.066 -2.941 0.844\nH 0.793 -2.231 -0.571\nH -3.456 -2.524 -0.293\nH -2.013 -3.238 0.361\nH 2.535 -2.584 1.037\nH 2.290 -0.861 0.825\nH -2.601 -1.267 2.296\nH -4.178 -1.595 1.650\nH 2.625 -1.037 3.080\nH 0.893 -0.916 3.025\nH -3.774 -2.965 3.621\nH -4.018 -3.975 2.208\nH 2.606 -3.426 3.437\nH 1.716 -2.565 4.672\nH -2.225 -4.856 3.664\nH -1.664 -4.510 2.053\nH 0.599 -4.276 2.423\nH 0.583 -4.644 4.124\nH -0.874 -2.185 3.063\nH -1.612 -3.676 5.427\nH -1.776 -2.063 5.078\nH -0.290 -2.677 5.486\n" } ], "options": [ { "label": "A", "value": "G1: cyclododecylammonium (WP6-G1.xyz)" }, { "label": "B", "value": "G2: 4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,1-dimethyl-piperidin-1-ium (WP6-G2.xyz)" }, { "label": "C", "value": "G6: cyclooctylammonium (WP6-G6.xyz)" }, { "label": "D", "value": "G3: norbornan-2-ylammonium (WP6-G3.xyz)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-HG-DES2", "family": "binding_design_choice", "ability": "design", "question": "The files give the SAMPL9 WP6 host (a carboxylated pillar[6]arene; host file shown with 12 carboxylates) and four candidate guests as 3D structures (XYZ, angstrom). Binding to WP6 was measured by isothermal titration calorimetry in 1× PBS at pH 7.40 and 298.15 K; all complexes are 1:1. You start from guest G13 (1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium), whose measured binding free energy to WP6 under these conditions is -8.47 kcal/mol, and want a replacement guest that binds WP6 at least 1.8 kcal/mol more strongly (measured ΔG ≤ -10.27 kcal/mol). Exactly one of the four candidates achieves this in the measured data. Which one?", "scope": "主体与客体为 SAMPL9 提供的 3D 结构；答案依据实测 ITC 结合自由能（1× PBS，pH 7.40，298.15 K，1:1），证据只在审核侧。", "inputs": [ { "name": "WP6.xyz", "format": "xyz", "unit": "angstrom", "text": "150\nCoordinates in angstrom; atoms numbered from 1.\nC 5.066 1.219 -1.643\nC 5.319 -1.213 -0.267\nC 4.798 0.033 -2.350\nC 5.199 1.187 -0.231\nC 5.320 -0.026 0.489\nC 4.941 -1.181 -1.634\nH 5.280 2.123 0.320\nH 4.821 -2.116 -2.178\nC 4.530 0.003 -3.858\nH 5.073 -0.854 -4.279\nH 5.032 0.860 -4.328\nO 5.266 2.377 -2.381\nO 5.769 -2.370 0.352\nC 6.340 3.215 -1.875\nH 7.111 2.615 -1.372\nH 5.913 3.923 -1.155\nC 6.593 -3.209 -0.504\nH 5.937 -3.916 -1.024\nH 7.134 -2.609 -1.248\nC 7.064 4.004 -3.001\nC 7.670 -3.998 0.291\nO 7.958 3.382 -3.659\nO 8.739 -3.376 0.588\nO 6.801 5.247 -3.085\nO 7.454 -5.241 0.463\nC 1.110 1.219 -5.209\nC 2.428 -1.213 -4.740\nC 0.364 0.033 -5.330\nC 2.400 1.187 -4.618\nC 3.083 -0.027 -4.362\nC 1.055 -1.181 -5.096\nH 2.918 2.122 -4.413\nH 0.524 -2.116 -5.264\nC -1.076 0.003 -5.852\nH -1.169 -0.854 -6.533\nH -1.232 0.860 -6.521\nO 0.571 2.377 -5.751\nO 3.189 -2.371 -4.820\nC 1.547 3.215 -6.428\nH 2.367 2.615 -6.844\nH 1.956 3.922 -5.699\nC 2.860 -3.209 -5.961\nH 2.081 -3.916 -5.654\nH 2.486 -2.609 -6.802\nC 0.934 4.004 -7.618\nC 4.086 -3.999 -6.497\nO 0.729 5.247 -7.433\nO 4.127 -5.241 -6.223\nO 0.811 3.382 -8.721\nO 4.878 -3.376 -7.274\nC -3.956 1.220 -3.566\nC -2.891 -1.213 -4.473\nC -4.434 0.033 -2.980\nC -2.799 1.188 -4.387\nC -2.236 -0.026 -4.851\nC -3.886 -1.181 -3.462\nH -2.363 2.123 -4.733\nH -4.297 -2.116 -3.086\nC -5.606 0.003 -1.994\nH -6.242 -0.853 -2.254\nH -6.264 0.860 -2.194\nO -4.695 2.377 -3.370\nO -2.580 -2.370 -5.172\nC -4.794 3.215 -4.553\nH -4.744 2.615 -5.472\nH -3.957 3.923 -4.543\nC -3.733 -3.209 -5.457\nH -3.856 -3.916 -4.629\nH -4.648 -2.609 -5.554\nC -6.130 4.005 -4.617\nC -3.584 -3.998 -6.787\nO -6.072 5.248 -4.347\nO -3.326 -5.241 -6.687\nO -7.147 3.383 -5.063\nO -3.861 -3.376 -7.862\nC -5.066 1.219 1.643\nC -5.319 -1.213 0.267\nC -4.798 0.033 2.350\nC -5.199 1.187 0.231\nC -5.320 -0.026 -0.489\nC -4.941 -1.181 1.634\nH -5.280 2.123 -0.320\nH -4.821 -2.116 2.178\nC -4.530 0.003 3.858\nH -5.073 -0.854 4.279\nH -5.032 0.860 4.328\nO -5.266 2.377 2.381\nO -5.769 -2.370 -0.352\nC -6.340 3.215 1.875\nH -7.111 2.615 1.372\nH -5.913 3.923 1.155\nC -6.593 -3.209 0.504\nH -5.937 -3.916 1.024\nH -7.134 -2.609 1.248\nC -7.064 4.004 3.001\nC -7.670 -3.998 -0.291\nO -6.801 5.247 3.085\nO -7.454 -5.241 -0.463\nO -7.958 3.382 3.659\nO -8.739 -3.376 -0.588\nC -1.110 1.219 5.209\nC -2.428 -1.213 4.740\nC -0.364 0.033 5.330\nC -2.400 1.187 4.618\nC -3.083 -0.027 4.362\nC -1.055 -1.181 5.096\nH -2.918 2.122 4.413\nH -0.524 -2.116 5.264\nC 1.076 0.003 5.852\nH 1.169 -0.854 6.533\nH 1.232 0.860 6.521\nO -0.571 2.377 5.751\nO -3.189 -2.371 4.820\nC -1.547 3.215 6.428\nH -2.367 2.615 6.844\nH -1.956 3.922 5.699\nC -2.860 -3.209 5.961\nH -2.081 -3.916 5.654\nH -2.486 -2.609 6.802\nC -0.934 4.004 7.618\nC -4.086 -3.999 6.497\nO -0.729 5.247 7.433\nO -4.127 -5.241 6.223\nO -0.811 3.382 8.721\nO -4.878 -3.376 7.274\nC 3.956 1.220 3.566\nC 2.891 -1.213 4.473\nC 4.434 0.033 2.980\nC 2.799 1.188 4.387\nC 2.236 -0.026 4.851\nC 3.886 -1.181 3.462\nH 2.363 2.123 4.733\nH 4.297 -2.116 3.086\nC 5.606 0.003 1.994\nH 6.242 -0.853 2.254\nH 6.264 0.860 2.194\nO 4.695 2.377 3.370\nO 2.580 -2.370 5.172\nC 4.794 3.215 4.553\nH 4.744 2.615 5.472\nH 3.957 3.923 4.543\nC 3.733 -3.209 5.457\nH 3.856 -3.916 4.629\nH 4.648 -2.609 5.554\nC 6.130 4.005 4.617\nC 3.584 -3.998 6.787\nO 6.072 5.248 4.347\nO 3.326 -5.241 6.687\nO 7.147 3.383 5.063\nO 3.861 -3.376 7.862\n" }, { "name": "WP6-G12.xyz", "format": "xyz", "unit": "angstrom", "text": "50\nSAMPL9 WP6 guest G12 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.157 0.304 -1.041\nC -1.914 -1.454 -1.374\nC 0.565 0.036 -3.431\nC -1.195 -1.724 -3.761\nC -1.624 0.059 -1.451\nC 0.796 -0.460 -1.985\nC -0.972 -2.227 -2.319\nC -0.901 -0.211 -3.851\nC -1.801 0.586 -2.888\nC 0.505 -1.972 -1.961\nC -3.850 -0.818 -2.810\nC -3.343 0.530 -4.836\nC -4.037 1.659 -2.733\nC 0.386 -1.585 0.491\nC 2.331 -2.786 -0.484\nC 0.100 -3.879 -0.419\nN -3.225 0.491 -3.307\nN 0.823 -2.542 -0.624\nH 0.066 1.378 -1.084\nH 0.000 0.001 0.000\nH -1.796 -1.803 -0.342\nH -2.957 -1.661 -1.639\nH 0.802 1.104 -3.502\nH 1.244 -0.484 -4.119\nH -0.536 -2.269 -4.449\nH -2.220 -1.942 -4.082\nH -2.286 0.600 -0.764\nH 1.837 -0.267 -1.700\nH -1.195 -3.299 -2.272\nH -1.044 0.135 -4.882\nH -1.559 1.654 -2.935\nH 1.164 -2.500 -2.661\nH -4.890 -0.839 -3.143\nH -3.283 -1.644 -3.244\nH -3.786 -0.827 -1.721\nH -4.402 0.458 -5.091\nH -2.920 1.476 -5.180\nH -2.785 -0.318 -5.236\nH -5.070 1.543 -3.068\nH -3.970 1.609 -1.645\nH -3.603 2.586 -3.111\nH 0.640 -2.047 1.447\nH 0.924 -0.645 0.354\nH -0.692 -1.437 0.401\nH 2.511 -3.202 0.509\nH 2.630 -3.488 -1.264\nH 2.837 -1.826 -0.605\nH 0.365 -4.254 0.571\nH -0.974 -3.693 -0.494\nH 0.435 -4.564 -1.200\n" }, { "name": "WP6-G10.xyz", "format": "xyz", "unit": "angstrom", "text": "42\nSAMPL9 WP6 guest G10 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.178 1.286 5.191\nC 0.509 1.750 6.313\nC 1.300 -0.621 5.073\nC 1.988 -0.157 6.194\nC 0.217 0.100 4.572\nC 1.593 1.028 6.814\nC -1.755 -1.829 4.982\nC -2.895 0.101 3.909\nC -2.326 -1.910 2.565\nC 0.527 0.424 9.323\nC 2.815 -0.548 9.292\nC 2.386 1.583 10.496\nC -0.522 -0.399 3.365\nC 2.329 1.525 8.012\nN -1.875 -1.009 3.705\nN 2.021 0.763 9.254\nH -1.022 1.854 4.808\nH 0.196 2.675 6.788\nH 1.616 -1.545 4.595\nH 2.831 -0.726 6.579\nH -1.018 -2.615 4.806\nH -1.431 -1.159 5.780\nH -2.737 -2.253 5.200\nH -2.960 0.670 2.980\nH -3.852 -0.365 4.151\nH -2.546 0.729 4.731\nH -2.403 -1.297 1.665\nH -1.577 -2.695 2.442\nH -3.296 -2.332 2.836\nH -0.030 1.362 9.295\nH 0.287 -0.202 8.462\nH 0.349 -0.110 10.258\nH 3.876 -0.298 9.243\nH 2.575 -1.056 10.228\nH 2.512 -1.148 8.432\nH 3.450 1.820 10.439\nH 1.781 2.492 10.487\nH 2.167 0.974 11.375\nH -0.713 0.412 2.654\nH 0.050 -1.173 2.843\nH 3.417 1.462 7.874\nH 2.088 2.575 8.228\n" }, { "name": "WP6-G5.xyz", "format": "xyz", "unit": "angstrom", "text": "56\nSAMPL9 WP6 guest G5 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -1.578 0.689 0.408\nC -0.531 -1.591 0.597\nC -0.591 -0.414 -1.628\nC 0.607 0.407 1.623\nC 0.546 1.584 -0.601\nC 1.597 -0.697 -0.413\nC -1.373 -0.665 -0.315\nC -0.220 1.360 0.726\nC 0.826 -0.931 0.897\nC 0.766 0.236 -1.308\nC -2.727 -1.313 -0.621\nC -0.444 2.697 1.439\nC 2.984 -1.211 2.097\nC 1.860 -3.183 1.085\nC 0.885 -2.092 3.094\nC 2.864 1.119 -2.305\nC 0.705 1.399 -3.504\nC 1.741 -0.852 -3.319\nN 1.620 -1.833 1.772\nN 1.501 0.470 -2.578\nH -2.186 1.357 -0.218\nH -2.143 0.534 1.337\nH -1.074 -1.788 1.531\nH -0.381 -2.562 0.105\nH -0.442 -1.363 -2.159\nH -1.177 0.235 -2.292\nH 1.572 0.870 1.868\nH 0.082 0.243 2.574\nH -0.022 2.265 -1.248\nH 1.510 2.069 -0.397\nH 2.578 -0.249 -0.202\nH 1.779 -1.653 -0.923\nH -2.571 -2.262 -1.127\nH -3.310 -0.654 -1.261\nH -3.267 -1.484 0.307\nH 0.516 3.159 1.658\nH -0.982 2.529 2.369\nH -1.025 3.358 0.801\nH 3.525 -1.909 2.739\nH 3.512 -1.054 1.155\nH 2.806 -0.264 2.610\nH 2.445 -3.805 1.766\nH 0.887 -3.632 0.881\nH 2.407 -2.994 0.160\nH 1.507 -2.756 3.697\nH 0.741 -1.130 3.591\nH -0.073 -2.559 2.858\nH 3.361 1.269 -3.265\nH 2.686 2.072 -1.803\nH 3.436 0.441 -1.669\nH 1.286 1.538 -4.418\nH -0.252 0.920 -3.716\nH 0.562 2.348 -2.982\nH 2.282 -0.626 -4.239\nH 2.330 -1.499 -2.666\nH 0.767 -1.296 -3.534\n" }, { "name": "WP6-G6.xyz", "format": "xyz", "unit": "angstrom", "text": "27\nSAMPL9 WP6 guest G6 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.296 0.887 -0.571\nC -0.095 0.684 -2.073\nC -1.701 1.342 -0.172\nC -0.091 -0.773 -2.535\nC -2.830 0.323 -0.342\nC -1.185 -1.689 -1.988\nC -3.180 0.003 -1.797\nC -2.639 -1.335 -2.305\nN -2.845 -1.383 -3.783\nH 0.001 0.000 0.000\nH 0.390 1.684 -0.255\nH -0.812 1.271 -2.654\nH 0.887 1.098 -2.341\nH -1.667 1.619 0.890\nH -1.955 2.263 -0.713\nH -0.100 -0.795 -3.631\nH 0.873 -1.212 -2.243\nH -2.622 -0.586 0.233\nH -3.722 0.766 0.120\nH -0.991 -2.697 -2.381\nH -1.065 -1.797 -0.904\nH -4.276 -0.047 -1.870\nH -2.895 0.832 -2.453\nH -3.272 -2.138 -1.906\nH -2.077 -1.882 -4.235\nH -2.888 -0.437 -4.168\nH -3.720 -1.863 -4.006\n" } ], "options": [ { "label": "A", "value": "G6: cyclooctylammonium (WP6-G6.xyz)" }, { "label": "B", "value": "G10: trimethyl-[[4-[(trimethylammonio)methyl]phenyl]methyl]ammonium (WP6-G10.xyz)" }, { "label": "C", "value": "G12: trimethyl-[6-(trimethylammonio)-2-adamantyl]ammonium (WP6-G12.xyz)" }, { "label": "D", "value": "G5: [3,5-dimethyl-7-(trimethylammonio)-1-adamantyl]-trimethyl-ammonium (WP6-G5.xyz)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QD-PEAK-C", "family": "qdot_optics", "ability": "inference", "question": "The XYZ file lists every atom of a model zinc-blende CdSe nanocrystal (no ligands; angstrom). Use the empirical CdSe sizing curve of Yu et al. (Chem. Mater. 2003): D = 1.6122e-9·λ⁴ − 2.6575e-6·λ³ + 1.6242e-3·λ² − 0.4277·λ + 41.57, with D the particle diameter in nm and λ the wavelength of the first excitonic absorption peak in nm (valid for 400–700 nm), and its extinction law ε = 5857·D^2.65 M⁻¹ cm⁻¹ at that peak. Take D as the largest distance between any two atoms of the supplied nanocrystal. Model conditions: the nanocrystal is an ideal spherical cut from bulk zinc-blende CdSe (assumed lattice constant 6.08 Å) without ligands, surface relaxation or shape anisotropy; the empirical curves above were calibrated by Yu et al. on real nanocrystals whose sizes were measured by TEM, and are applied here to this ideal particle. At what wavelength, in nm, is its first excitonic absorption peak?", "scope": "按论文经验曲线出题；纳米晶为本项目构建的模型（理想闪锌矿球形切割，a = 6.08 Å，无配体），不是实测结构。", "inputs": [ { "name": "CdSe-QD-C.xyz", "format": "xyz", "unit": "angstrom", "text": "1026\nModel zinc-blende CdSe nanocrystal CdSe-QD-C (spherical cut, no ligands), angstrom\nCd 3.4442 -4.5926 -17.8874\nCd -0.7707 -3.9752 -17.3075\nCd 6.2088 -1.3849 -17.1454\nCd -4.9857 -3.3578 -16.7277\nCd 1.9938 -0.7674 -16.5655\nCd 8.9733 1.8229 -16.4034\nCd -9.2006 -2.7404 -16.1478\nCd -2.2211 -0.1500 -15.9857\nCd 4.7584 2.4403 -15.8235\nCd -6.4361 0.4674 -15.4058\nCd 0.5434 3.0578 -15.2437\nCd 3.3136 -7.9744 -15.2360\nCd 7.5229 5.6481 -15.0815\nCd -10.6510 1.0849 -14.8260\nCd -3.6715 3.6752 -14.6638\nCd -0.9014 -7.3570 -14.6561\nCd 3.3080 6.2656 -14.5016\nCd 6.0781 -4.7666 -14.4940\nCd -7.8865 4.2926 -14.0840\nCd -5.1163 -6.7395 -14.0763\nCd -0.9070 6.8830 -13.9218\nCd 1.8632 -4.1492 -13.9141\nCd 6.0725 9.4733 -13.7596\nCd 8.8427 -1.5588 -13.7519\nCd -12.1014 4.9101 -13.5041\nCd -9.3312 -6.1221 -13.4964\nCd -5.1219 7.5004 -13.3419\nCd -2.3517 -3.5317 -13.3343\nCd 1.8576 10.0908 -13.1798\nCd 4.6278 -0.9414 -13.1721\nCd 11.6072 1.6490 -13.0099\nCd -9.3368 8.1178 -12.7621\nCd -6.5667 -2.9143 -12.7544\nCd -2.3574 10.7082 -12.5999\nCd 0.4128 -0.3240 -12.5922\nCd 3.1830 -11.3561 -12.5846\nCd 4.6221 13.2985 -12.4378\nCd 7.3923 2.2664 -12.4301\nCd 10.1625 -8.7658 -12.4224\nCd -10.7816 -2.2969 -12.1746\nCd -6.5723 11.3256 -12.0201\nCd -3.8021 0.2935 -12.0124\nCd -1.0320 -10.7387 -12.0047\nCd 0.4072 13.9160 -11.8579\nCd 3.1774 2.8838 -11.8502\nCd 5.9475 -8.1483 -11.8425\nCd 10.1569 5.4742 -11.6881\nCd 12.9270 -5.5580 -11.6804\nCd -8.0171 0.9109 -11.4325\nCd -5.2469 -10.1213 -11.4249\nCd -3.8077 14.5334 -11.2781\nCd -1.0376 3.5012 -11.2704\nCd 1.7326 -7.5309 -11.2627\nCd 5.9419 6.0916 -11.1082\nCd 8.7121 -4.9406 -11.1005\nCd -12.2320 1.5283 -10.8527\nCd -9.4619 -9.5038 -10.8450\nCd -5.2525 4.1187 -10.6905\nCd -2.4824 -6.9135 -10.6828\nCd 1.7270 6.7090 -10.5284\nCd 4.4971 -4.3231 -10.5207\nCd 8.7065 9.2994 -10.3662\nCd 11.4766 -1.7328 -10.3585\nCd -9.4675 4.7361 -10.1107\nCd -6.6973 -6.2961 -10.1030\nCd -2.4880 7.3265 -9.9485\nCd 0.2822 -3.7057 -9.9408\nCd 3.0523 -14.7379 -9.9331\nCd 4.4915 9.9168 -9.7864\nCd 7.2617 -1.1153 -9.7787\nCd 10.0318 -12.1475 -9.7710\nCd 14.2412 1.4750 -9.6165\nCd -13.6824 5.3535 -9.5308\nCd -10.9123 -5.6786 -9.5231\nCd -6.7029 7.9439 -9.3687\nCd -3.9328 -3.0883 -9.3610\nCd -1.1626 -14.1204 -9.3533\nCd 0.2766 10.5342 -9.2065\nCd 3.0467 -0.4979 -9.1988\nCd 5.8169 -11.5301 -9.1911\nCd 7.2561 13.1246 -9.0443\nCd 10.0262 2.0924 -9.0367\nCd 12.7964 -8.9397 -9.0290\nCd -15.1272 -5.0612 -8.9433\nCd -10.9179 8.5613 -8.7888\nCd -8.1477 -2.4708 -8.7811\nCd -5.3775 -13.5030 -8.7734\nCd -3.9384 11.1517 -8.6267\nCd -1.1682 0.1195 -8.6190\nCd 1.6020 -10.9126 -8.6113\nCd 3.0411 13.7420 -8.4645\nCd 5.8113 2.7099 -8.4568\nCd 8.5815 -8.3223 -8.4491\nCd 12.7908 5.3002 -8.2946\nCd 15.5610 -5.7319 -8.2870\nCd -12.3626 -1.8534 -8.2013\nCd -9.5925 -12.8856 -8.1936\nCd -8.1533 11.7691 -8.0468\nCd -5.3831 0.7369 -8.0391\nCd -2.6130 -10.2952 -8.0314\nCd -1.1738 14.3595 -7.8846\nCd 1.5963 3.3273 -7.8770\nCd 4.3665 -7.7049 -7.8693\nCd 8.5758 5.9176 -7.7148\nCd 11.3460 -5.1145 -7.7071\nCd -16.5776 -1.2360 -7.6214\nCd -9.5981 1.3544 -7.4593\nCd -6.8279 -9.6778 -7.4516\nCd -5.3888 14.9769 -7.3048\nCd -2.6186 3.9447 -7.2971\nCd 0.1516 -7.0874 -7.2894\nCd 4.3609 6.5351 -7.1349\nCd 7.1311 -4.4971 -7.1273\nCd 11.3404 9.1254 -6.9728\nCd 14.1106 -1.9067 -6.9651\nCd -13.8130 1.9718 -6.8794\nCd -11.0429 -9.0604 -6.8717\nCd -6.8335 4.5622 -6.7173\nCd -4.0634 -6.4700 -6.7096\nCd -1.2932 -17.5022 -6.7019\nCd 0.1460 7.1525 -6.5551\nCd 2.9161 -3.8797 -6.5474\nCd 5.6863 -14.9118 -6.5397\nCd 7.1255 9.7429 -6.3929\nCd 9.8956 -1.2893 -6.3852\nCd 12.6658 -12.3215 -6.3776\nCd -15.2578 -8.4429 -6.2919\nCd 16.8751 1.3010 -6.2231\nCd -11.0485 5.1796 -6.1374\nCd -8.2783 -5.8526 -6.1297\nCd -5.5082 -16.8847 -6.1220\nCd -4.0690 7.7699 -5.9752\nCd -1.2988 -3.2622 -5.9676\nCd 1.4713 -14.2944 -5.9599\nCd 2.9105 10.3603 -5.8131\nCd 5.6807 -0.6719 -5.8054\nCd 8.4508 -11.7040 -5.7977\nCd 9.8900 12.9506 -5.6509\nCd 12.6602 1.9185 -5.6432\nCd 15.4303 -9.1137 -5.6355\nCd -15.2634 5.7970 -5.5576\nCd -12.4933 -5.2351 -5.5499\nCd -8.2839 8.3874 -5.3954\nCd -5.5138 -2.6448 -5.3877\nCd -2.7436 -13.6770 -5.3800\nCd -1.3044 10.9777 -5.2332\nCd 1.4657 -0.0544 -5.2255\nCd 4.2359 -11.0866 -5.2179\nCd 5.6751 13.5681 -5.0711\nCd 8.4452 2.5359 -5.0634\nCd 11.2154 -8.4963 -5.0557\nCd -16.7082 -4.6177 -4.9700\nCd 15.4247 5.1263 -4.9012\nCd -12.4989 9.0048 -4.8155\nCd -9.7287 -2.0274 -4.8079\nCd -6.9586 -13.0595 -4.8002\nCd -5.5194 11.5951 -4.6534\nCd -2.7492 0.5630 -4.6457\nCd 0.0209 -10.4692 -4.6380\nCd 1.4601 14.1855 -4.4912\nCd 4.2303 3.1533 -4.4835\nCd 7.0004 -7.8788 -4.4758\nCd 11.2098 5.7437 -4.3214\nCd 13.9799 -5.2885 -4.3137\nCd -13.9437 -1.4099 -4.2280\nCd -11.1735 -12.4421 -4.2203\nCd -9.7343 12.2126 -4.0735\nCd -6.9642 1.1804 -4.0658\nCd -4.1940 -9.8517 -4.0582\nCd -2.7548 14.8029 -3.9114\nCd 0.0153 3.7708 -3.9037\nCd 2.7855 -7.2614 -3.8960\nCd 4.2247 17.3933 -3.7492\nCd 6.9948 6.3611 -3.7415\nCd 9.7650 -4.6710 -3.7338\nCd -18.1586 -0.7925 -3.6482\nCd 13.9743 8.9515 -3.5793\nCd 16.7445 -2.0807 -3.5717\nCd -11.1791 1.7978 -3.4860\nCd -8.4089 -9.2343 -3.4783\nCd -6.9698 15.4204 -3.3315\nCd -4.1996 4.3882 -3.3238\nCd -1.4294 -6.6440 -3.3161\nCd 1.3407 -17.6761 -3.3085\nCd 0.0097 18.0107 -3.1693\nCd 2.7799 6.9785 -3.1617\nCd 5.5500 -4.0536 -3.1540\nCd 8.3202 -15.0858 -3.1463\nCd 9.7594 9.5689 -2.9995\nCd 12.5295 -1.4633 -2.9918\nCd -15.3941 2.4153 -2.9061\nCd -12.6239 -8.6169 -2.8985\nCd -8.4146 5.0056 -2.7440\nCd -5.6444 -6.0265 -2.7363\nCd -2.8742 -17.0587 -2.7286\nCd -1.4351 7.5960 -2.5818\nCd 1.3351 -3.4362 -2.5741\nCd 4.1053 -14.4683 -2.5664\nCd 5.5444 10.1863 -2.4196\nCd 8.3146 -0.8458 -2.4120\nCd 11.0848 -11.8780 -2.4043\nCd -16.8388 -7.9995 -2.3186\nCd 12.5239 12.7767 -2.2575\nCd 15.2941 1.7445 -2.2498\nCd -12.6295 5.6231 -2.1641\nCd -9.8593 -5.4091 -2.1564\nCd -7.0892 -16.4413 -2.1488\nCd -5.6500 8.2134 -2.0020\nCd -2.8798 -2.8188 -1.9943\nCd -0.1097 -13.8509 -1.9866\nCd 1.3295 10.8038 -1.8398\nCd 4.0997 -0.2284 -1.8321\nCd 6.8698 -11.2606 -1.8244\nCd 8.3090 13.3941 -1.6776\nCd 11.0792 2.3620 -1.6699\nCd 13.8493 -8.6702 -1.6623\nCd -16.8444 6.2405 -1.5843\nCd -14.0743 -4.7917 -1.5766\nCd 18.0587 4.9523 -1.5078\nCd -9.8649 8.8308 -1.4221\nCd -7.0948 -2.2013 -1.4144\nCd -4.3246 -13.2335 -1.4067\nCd -2.8854 11.4212 -1.2599\nCd -0.1153 0.3890 -1.2523\nCd 2.6549 -10.6431 -1.2446\nCd 4.0940 14.0115 -1.0978\nCd 6.8642 2.9794 -1.0901\nCd 9.6344 -8.0528 -1.0824\nCd -18.2892 -4.1742 -0.9967\nCd 13.8437 5.5697 -0.9279\nCd 16.6139 -5.4624 -0.9203\nCd -14.0799 9.4483 -0.8423\nCd -11.3097 -1.5839 -0.8346\nCd -8.5396 -12.6161 -0.8269\nCd -7.1004 12.0386 -0.6801\nCd -4.3302 1.0065 -0.6724\nCd -1.5601 -10.0257 -0.6647\nCd -0.1209 14.6290 -0.5179\nCd 2.6493 3.5968 -0.5102\nCd 5.4194 -7.4354 -0.5026\nCd 6.8586 17.2193 -0.3558\nCd 9.6288 6.1872 -0.3481\nCd 12.3989 -4.8450 -0.3404\nCd -15.5247 -0.9665 -0.2547\nCd -12.7545 -11.9986 -0.2470\nCd 16.6083 8.7775 -0.1859\nCd -11.3153 12.6560 -0.1002\nCd -8.5452 1.6239 -0.0926\nCd -5.7750 -9.4083 -0.0849\nCd -4.3358 15.2464 0.0619\nCd -1.5657 4.2142 0.0696\nCd 1.2045 -6.8179 0.0773\nCd 3.9746 -17.8501 0.0850\nCd 2.6437 17.8368 0.2241\nCd 5.4138 6.8046 0.2318\nCd 8.1840 -4.2276 0.2394\nCd 10.9541 -15.2597 0.2471\nCd 12.3933 9.3949 0.3939\nCd 15.1635 -1.6372 0.4016\nCd -12.7601 2.2413 0.4873\nCd -9.9900 -8.7908 0.4950\nCd -8.5508 15.8638 0.6418\nCd -5.7806 4.8317 0.6494\nCd -3.0105 -6.2005 0.6571\nCd -0.2403 -17.2327 0.6648\nCd -1.5713 18.4542 0.8039\nCd 1.1989 7.4220 0.8116\nCd 3.9690 -3.6101 0.8193\nCd 6.7392 -14.6423 0.8270\nCd 8.1784 10.0124 0.9738\nCd 10.9485 -1.0198 0.9815\nCd 13.7187 -12.0519 0.9891\nCd -16.9751 2.8587 1.0671\nCd -14.2049 -8.1734 1.0748\nCd 17.9280 1.5706 1.1436\nCd -9.9956 5.4491 1.2293\nCd -7.2254 -5.5831 1.2370\nCd -4.4552 -16.6152 1.2447\nCd -3.0161 8.0394 1.3915\nCd -0.2459 -2.9927 1.3991\nCd 2.5243 -14.0249 1.4068\nCd 3.9634 10.6298 1.5536\nCd 6.7336 -0.4024 1.5613\nCd 9.5037 -11.4345 1.5690\nCd 10.9429 13.2202 1.7158\nCd 13.7131 2.1880 1.7235\nCd 16.4832 -8.8442 1.7312\nCd -14.2105 6.0665 1.8091\nCd -11.4404 -4.9656 1.8168\nCd -8.6702 -15.9978 1.8245\nCd -7.2310 8.6569 1.9713\nCd -4.4609 -2.3753 1.9790\nCd -1.6907 -13.4074 1.9867\nCd -0.2515 11.2472 2.1335\nCd 2.5186 0.2151 2.1412\nCd 5.2888 -10.8171 2.1488\nCd 6.7280 13.8376 2.2956\nCd 9.4981 2.8054 2.3033\nCd 12.2683 -8.2267 2.3110\nCd -15.6553 -4.3482 2.3967\nCd 16.4776 5.3958 2.4655\nCd -11.4460 9.2743 2.5512\nCd -8.6758 -1.7579 2.5588\nCd -5.9056 -12.7900 2.5665\nCd -4.4665 11.8647 2.7133\nCd -1.6963 0.8325 2.7210\nCd 1.0739 -10.1997 2.7287\nCd 2.5130 14.4550 2.8755\nCd 5.2832 3.4229 2.8832\nCd 8.0534 -7.6093 2.8909\nCd 12.2627 6.0132 3.0453\nCd 15.0329 -5.0190 3.0530\nCd -15.6609 9.8917 3.1310\nCd -12.8907 -1.1404 3.1387\nCd -10.1206 -12.1726 3.1464\nCd -8.6814 12.4821 3.2932\nCd -5.9112 1.4499 3.3009\nCd -3.1411 -9.5822 3.3085\nCd -1.7019 15.0724 3.4553\nCd 1.0683 4.0403 3.4630\nCd 3.8384 -6.9919 3.4707\nCd 5.2776 17.6628 3.6175\nCd 8.0477 6.6306 3.6252\nCd 10.8179 -4.4015 3.6329\nCd -17.1057 -0.5230 3.7185\nCd -14.3355 -11.5552 3.7262\nCd 15.0272 9.2210 3.7874\nCd 17.7974 -1.8112 3.7950\nCd -12.8963 13.0995 3.8730\nCd -10.1262 2.0674 3.8807\nCd -7.3560 -8.9648 3.8884\nCd -5.9169 15.6899 4.0352\nCd -3.1467 4.6577 4.0429\nCd -0.3765 -6.3744 4.0506\nCd 2.3936 -17.4066 4.0582\nCd 1.0626 18.2802 4.1974\nCd 3.8328 7.2481 4.2050\nCd 6.6030 -3.7841 4.2127\nCd 9.3731 -14.8163 4.2204\nCd 10.8123 9.8384 4.3672\nCd 13.5825 -1.1937 4.3749\nCd -14.3411 2.6848 4.4606\nCd -11.5710 -8.3474 4.4682\nCd -7.3616 5.2751 4.6227\nCd -4.5915 -5.7570 4.6304\nCd -1.8213 -16.7892 4.6381\nCd -0.3821 7.8655 4.7849\nCd 2.3880 -3.1667 4.7926\nCd 5.1582 -14.1988 4.8003\nCd 6.5974 10.4558 4.9471\nCd 9.3675 -0.5763 4.9547\nCd 12.1377 -11.6085 4.9624\nCd -15.7859 -7.7299 5.0481\nCd 16.3470 2.0140 5.1169\nCd -11.5766 5.8926 5.2026\nCd -8.8064 -5.1396 5.2103\nCd -6.0363 -16.1717 5.2179\nCd -4.5971 8.4829 5.3647\nCd -1.8269 -2.5492 5.3724\nCd 0.9432 -13.5814 5.3801\nCd 2.3824 11.0733 5.5269\nCd 5.1526 0.0411 5.5346\nCd 7.9227 -10.9910 5.5423\nCd 9.3619 13.6636 5.6891\nCd 12.1321 2.6315 5.6968\nCd 14.9022 -8.4007 5.7044\nCd -15.7915 6.5100 5.7824\nCd -13.0214 -4.5222 5.7901\nCd -8.8120 9.1004 5.9446\nCd -6.0419 -1.9318 5.9523\nCd -3.2717 -12.9640 5.9600\nCd -1.8325 11.6907 6.1068\nCd 0.9376 0.6585 6.1144\nCd 3.7078 -10.3736 6.1221\nCd 5.1470 14.2811 6.2689\nCd 7.9171 3.2489 6.2766\nCd 10.6873 -7.7833 6.2843\nCd -17.2363 -3.9047 6.3700\nCd 14.8966 5.8392 6.4388\nCd -13.0270 9.7178 6.5244\nCd -10.2568 -1.3144 6.5321\nCd -7.4866 -12.3465 6.5398\nCd -6.0475 12.3081 6.6866\nCd -3.2773 1.2760 6.6943\nCd -0.5072 -9.7562 6.7020\nCd 0.9320 14.8985 6.8488\nCd 3.7022 3.8663 6.8565\nCd 6.4723 -7.1658 6.8641\nCd 10.6817 6.4567 7.0186\nCd 13.4518 -4.5755 7.0263\nCd -14.4718 -0.6969 7.1120\nCd -11.7016 -11.7291 7.1197\nCd -10.2624 12.9256 7.2665\nCd -7.4923 1.8934 7.2741\nCd -4.7221 -9.1388 7.2818\nCd -3.2829 15.5159 7.4286\nCd -0.5128 4.4838 7.4363\nCd 2.2574 -6.5484 7.4440\nCd 6.4667 7.0741 7.5985\nCd 9.2369 -3.9581 7.6062\nCd 13.4462 9.6645 7.7606\nCd 16.2164 -1.3677 7.7683\nCd -11.7072 2.5108 7.8540\nCd -8.9370 -8.5213 7.8617\nCd -4.7277 5.1012 8.0162\nCd -1.9575 -5.9310 8.0238\nCd 0.8126 -16.9631 8.0315\nCd 2.2518 7.6915 8.1783\nCd 5.0220 -3.3406 8.1860\nCd 7.7921 -14.3728 8.1937\nCd 9.2313 10.2819 8.3405\nCd 12.0015 -0.7503 8.3482\nCd -15.9221 3.1283 8.4338\nCd -13.1520 -7.9039 8.4415\nCd -8.9426 5.7186 8.5960\nCd -6.1725 -5.3135 8.6037\nCd -3.4023 -16.3457 8.6114\nCd -1.9632 8.3090 8.7582\nCd 0.8070 -2.7232 8.7659\nCd 3.5772 -13.7554 8.7735\nCd 5.0163 10.8993 8.9203\nCd 7.7865 -0.1328 8.9280\nCd 10.5567 -11.1650 8.9357\nCd 14.7660 2.4575 9.0902\nCd -13.1576 6.3360 9.1759\nCd -10.3874 -4.6961 9.1835\nCd -6.1781 8.9264 9.3380\nCd -3.4079 -2.1058 9.3457\nCd -0.6378 -13.1379 9.3534\nCd 0.8014 11.5167 9.5002\nCd 3.5716 0.4846 9.5079\nCd 6.3417 -10.5476 9.5155\nCd 7.7809 14.1071 9.6623\nCd 10.5511 3.0749 9.6700\nCd 13.3212 -7.9572 9.6777\nCd -14.6024 -4.0787 9.7634\nCd -10.3930 9.5438 9.9179\nCd -7.6229 -1.4883 9.9256\nCd -4.8527 -12.5205 9.9332\nCd -3.4135 12.1342 10.0800\nCd -0.6434 1.1020 10.0877\nCd 2.1268 -9.9301 10.0954\nCd 3.5660 14.7245 10.2422\nCd 6.3361 3.6924 10.2499\nCd 9.1063 -7.3398 10.2576\nCd 13.3156 6.2827 10.4120\nCd -11.8378 -0.8709 10.5054\nCd -9.0677 -11.9031 10.5131\nCd -7.6285 12.7516 10.6599\nCd -4.8583 1.7194 10.6676\nCd -2.0882 -9.3127 10.6752\nCd -0.6490 15.3420 10.8220\nCd 2.1212 4.3098 10.8297\nCd 4.8913 -6.7224 10.8374\nCd 9.1007 6.9002 10.9919\nCd 11.8708 -4.1320 10.9996\nCd -9.0733 2.3369 11.2474\nCd -6.3031 -8.6953 11.2551\nCd -2.0938 4.9272 11.4096\nCd 0.6764 -6.1049 11.4173\nCd 4.8857 7.5176 11.5717\nCd 7.6559 -3.5146 11.5794\nCd 14.6354 -0.9242 11.7416\nCd -13.2882 2.9543 11.8273\nCd -10.5181 -8.0779 11.8349\nCd -6.3087 5.5447 11.9894\nCd -3.5386 -5.4875 11.9971\nCd 0.6708 8.1350 12.1516\nCd 3.4409 -2.8971 12.1593\nCd 7.6503 10.7254 12.3138\nCd 10.4204 -0.3068 12.3214\nCd -10.5237 6.1621 12.5693\nCd -7.7535 -4.8701 12.5770\nCd -3.5442 8.7524 12.7314\nCd -0.7740 -2.2797 12.7391\nCd 1.9962 -13.3119 12.7468\nCd 3.4353 11.3428 12.8936\nCd 6.2055 0.3106 12.9013\nCd 13.1850 2.9010 13.0635\nCd -11.9684 -4.2526 13.1568\nCd -7.7591 9.3699 13.3113\nCd -4.9889 -1.6623 13.3190\nCd -2.2188 -12.6945 13.3267\nCd -0.7796 11.9602 13.4735\nCd 1.9905 0.9281 13.4811\nCd 4.7607 -10.1041 13.4888\nCd 8.9700 3.5184 13.6433\nCd -9.2039 -1.0449 13.8988\nCd -2.2244 1.5455 14.0610\nCd 0.5458 -9.4867 14.0687\nCd 4.7551 4.1358 14.2232\nCd 7.5253 -6.8963 14.2308\nCd -6.4393 2.1629 14.6408\nCd -3.6692 -8.8692 14.6485\nCd 0.5402 4.7533 14.8030\nCd 3.3103 -6.2789 14.8107\nCd 7.5197 7.3436 14.9652\nCd 10.2898 -3.6885 14.9729\nCd -10.6543 2.7803 15.2207\nCd -3.6748 5.3707 15.3829\nCd -0.9046 -5.6615 15.3905\nCd 3.3047 7.9611 15.5450\nCd 6.0749 -3.0711 15.5527\nCd -7.8897 5.9881 15.9627\nCd -5.1196 -5.0440 15.9704\nCd -0.9102 8.5785 16.1249\nCd 1.8599 -2.4537 16.1326\nCd 8.8394 0.1367 16.2947\nCd -2.3550 -1.8362 16.7124\nCd 4.6245 0.7541 16.8746\nCd -6.5700 -1.2188 17.2923\nCd 0.4095 1.3715 17.4544\nCd -3.8054 1.9890 18.0343\nSe 3.8054 -1.9890 -18.0343\nSe -0.4095 -1.3715 -17.4544\nSe 6.5700 1.2188 -17.2923\nSe -4.6245 -0.7541 -16.8746\nSe 2.3550 1.8362 -16.7124\nSe -8.8394 -0.1367 -16.2947\nSe -1.8599 2.4537 -16.1326\nSe 0.9102 -8.5785 -16.1249\nSe 5.1196 5.0440 -15.9704\nSe 7.8897 -5.9881 -15.9627\nSe -6.0749 3.0711 -15.5527\nSe -3.3047 -7.9611 -15.5450\nSe 0.9046 5.6615 -15.3905\nSe 3.6748 -5.3707 -15.3829\nSe 10.6543 -2.7803 -15.2207\nSe -10.2898 3.6885 -14.9729\nSe -7.5197 -7.3436 -14.9652\nSe -3.3103 6.2789 -14.8107\nSe -0.5402 -4.7533 -14.8030\nSe 3.6692 8.8692 -14.6485\nSe 6.4393 -2.1629 -14.6408\nSe -7.5253 6.8963 -14.2308\nSe 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-10.8993 -8.9203\nSe -3.5772 13.7554 -8.7735\nSe -0.8070 2.7232 -8.7659\nSe 1.9632 -8.3090 -8.7582\nSe 3.4023 16.3457 -8.6114\nSe 6.1725 5.3135 -8.6037\nSe 8.9426 -5.7186 -8.5960\nSe 13.1520 7.9039 -8.4415\nSe 15.9221 -3.1283 -8.4338\nSe -12.0015 0.7503 -8.3482\nSe -9.2313 -10.2819 -8.3405\nSe -7.7921 14.3728 -8.1937\nSe -5.0220 3.3406 -8.1860\nSe -2.2518 -7.6915 -8.1783\nSe -0.8126 16.9631 -8.0315\nSe 1.9575 5.9310 -8.0238\nSe 4.7277 -5.1012 -8.0162\nSe 8.9370 8.5213 -7.8617\nSe 11.7072 -2.5108 -7.8540\nSe -16.2164 1.3677 -7.7683\nSe -13.4462 -9.6645 -7.7606\nSe -9.2369 3.9581 -7.6062\nSe -6.4667 -7.0741 -7.5985\nSe -2.2574 6.5484 -7.4440\nSe 0.5128 -4.4838 -7.4363\nSe 3.2829 -15.5159 -7.4286\nSe 4.7221 9.1388 -7.2818\nSe 7.4923 -1.8934 -7.2741\nSe 10.2624 -12.9256 -7.2665\nSe 11.7016 11.7291 -7.1197\nSe 14.4718 0.6969 -7.1120\nSe -13.4518 4.5755 -7.0263\nSe -10.6817 -6.4567 -7.0186\nSe -6.4723 7.1658 -6.8641\nSe -3.7022 -3.8663 -6.8565\nSe -0.9320 -14.8985 -6.8488\nSe 0.5072 9.7562 -6.7020\nSe 3.2773 -1.2760 -6.6943\nSe 6.0475 -12.3081 -6.6866\nSe 7.4866 12.3465 -6.5398\nSe 10.2568 1.3144 -6.5321\nSe 13.0270 -9.7178 -6.5244\nSe -14.8966 -5.8392 -6.4388\nSe 17.2363 3.9047 -6.3700\nSe -10.6873 7.7833 -6.2843\nSe -7.9171 -3.2489 -6.2766\nSe -5.1470 -14.2811 -6.2689\nSe -3.7078 10.3736 -6.1221\nSe -0.9376 -0.6585 -6.1144\nSe 1.8325 -11.6907 -6.1068\nSe 3.2717 12.9640 -5.9600\nSe 6.0419 1.9318 -5.9523\nSe 8.8120 -9.1004 -5.9446\nSe 13.0214 4.5222 -5.7901\nSe 15.7915 -6.5100 -5.7824\nSe -14.9022 8.4007 -5.7044\nSe -12.1321 -2.6315 -5.6968\nSe -9.3619 -13.6636 -5.6891\nSe -7.9227 10.9910 -5.5423\nSe -5.1526 -0.0411 -5.5346\nSe -2.3824 -11.0733 -5.5269\nSe -0.9432 13.5814 -5.3801\nSe 1.8269 2.5492 -5.3724\nSe 4.5971 -8.4829 -5.3647\nSe 6.0363 16.1717 -5.2179\nSe 8.8064 5.1396 -5.2103\nSe 11.5766 -5.8926 -5.2026\nSe -16.3470 -2.0140 -5.1169\nSe 15.7859 7.7299 -5.0481\nSe -12.1377 11.6085 -4.9624\nSe -9.3675 0.5763 -4.9547\nSe -6.5974 -10.4558 -4.9471\nSe -5.1582 14.1988 -4.8003\nSe -2.3880 3.1667 -4.7926\nSe 0.3821 -7.8655 -4.7849\nSe 1.8213 16.7892 -4.6381\nSe 4.5915 5.7570 -4.6304\nSe 7.3616 -5.2751 -4.6227\nSe 11.5710 8.3474 -4.4682\nSe 14.3411 -2.6848 -4.4606\nSe -13.5825 1.1937 -4.3749\nSe -10.8123 -9.8384 -4.3672\nSe -9.3731 14.8163 -4.2204\nSe -6.6030 3.7841 -4.2127\nSe -3.8328 -7.2481 -4.2050\nSe -1.0626 -18.2802 -4.1974\nSe -2.3936 17.4066 -4.0582\nSe 0.3765 6.3744 -4.0506\nSe 3.1467 -4.6577 -4.0429\nSe 5.9169 -15.6899 -4.0352\nSe 7.3560 8.9648 -3.8884\nSe 10.1262 -2.0674 -3.8807\nSe 12.8963 -13.0995 -3.8730\nSe -17.7974 1.8112 -3.7950\nSe -15.0272 -9.2210 -3.7874\nSe 14.3355 11.5552 -3.7262\nSe 17.1057 0.5230 -3.7185\nSe -10.8179 4.4015 -3.6329\nSe -8.0477 -6.6306 -3.6252\nSe -5.2776 -17.6628 -3.6175\nSe -3.8384 6.9919 -3.4707\nSe -1.0683 -4.0403 -3.4630\nSe 1.7019 -15.0724 -3.4553\nSe 3.1411 9.5822 -3.3085\nSe 5.9112 -1.4499 -3.3009\nSe 8.6814 -12.4821 -3.2932\nSe 10.1206 12.1726 -3.1464\nSe 12.8907 1.1404 -3.1387\nSe 15.6609 -9.8917 -3.1310\nSe -15.0329 5.0190 -3.0530\nSe -12.2627 -6.0132 -3.0453\nSe -8.0534 7.6093 -2.8909\nSe -5.2832 -3.4229 -2.8832\nSe -2.5130 -14.4550 -2.8755\nSe -1.0739 10.1997 -2.7287\nSe 1.6963 -0.8325 -2.7210\nSe 4.4665 -11.8647 -2.7133\nSe 5.9056 12.7900 -2.5665\nSe 8.6758 1.7579 -2.5588\nSe 11.4460 -9.2743 -2.5512\nSe -16.4776 -5.3958 -2.4655\nSe 15.6553 4.3482 -2.3967\nSe -12.2683 8.2267 -2.3110\nSe -9.4981 -2.8054 -2.3033\nSe -6.7280 -13.8376 -2.2956\nSe -5.2888 10.8171 -2.1488\nSe -2.5186 -0.2151 -2.1412\nSe 0.2515 -11.2472 -2.1335\nSe 1.6907 13.4074 -1.9867\nSe 4.4609 2.3753 -1.9790\nSe 7.2310 -8.6569 -1.9713\nSe 8.6702 15.9978 -1.8245\nSe 11.4404 4.9656 -1.8168\nSe 14.2105 -6.0665 -1.8091\nSe -16.4832 8.8442 -1.7312\nSe -13.7131 -2.1880 -1.7235\nSe -10.9429 -13.2202 -1.7158\nSe -9.5037 11.4345 -1.5690\nSe -6.7336 0.4024 -1.5613\nSe -3.9634 -10.6298 -1.5536\nSe -2.5243 14.0249 -1.4068\nSe 0.2459 2.9927 -1.3991\nSe 3.0161 -8.0394 -1.3915\nSe 4.4552 16.6152 -1.2447\nSe 7.2254 5.5831 -1.2370\nSe 9.9956 -5.4491 -1.2293\nSe -17.9280 -1.5706 -1.1436\nSe 14.2049 8.1734 -1.0748\nSe 16.9751 -2.8587 -1.0671\nSe -13.7187 12.0519 -0.9891\nSe -10.9485 1.0198 -0.9815\nSe -8.1784 -10.0124 -0.9738\nSe -6.7392 14.6423 -0.8270\nSe -3.9690 3.6101 -0.8193\nSe -1.1989 -7.4220 -0.8116\nSe 1.5713 -18.4542 -0.8039\nSe 0.2403 17.2327 -0.6648\nSe 3.0105 6.2005 -0.6571\nSe 5.7806 -4.8317 -0.6494\nSe 8.5508 -15.8638 -0.6418\nSe 9.9900 8.7908 -0.4950\nSe 12.7601 -2.2413 -0.4873\nSe -15.1635 1.6372 -0.4016\nSe -12.3933 -9.3949 -0.3939\nSe -10.9541 15.2597 -0.2471\nSe -8.1840 4.2276 -0.2394\nSe -5.4138 -6.8046 -0.2318\nSe -2.6437 -17.8368 -0.2241\nSe -3.9746 17.8501 -0.0850\nSe -1.2045 6.8179 -0.0773\nSe 1.5657 -4.2142 -0.0696\nSe 4.3358 -15.2464 -0.0619\nSe 5.7750 9.4083 0.0849\nSe 8.5452 -1.6239 0.0926\nSe 11.3153 -12.6560 0.1002\nSe -16.6083 -8.7775 0.1859\nSe 12.7545 11.9986 0.2470\nSe 15.5247 0.9665 0.2547\nSe -12.3989 4.8450 0.3404\nSe -9.6288 -6.1872 0.3481\nSe -6.8586 -17.2193 0.3558\nSe -5.4194 7.4354 0.5026\nSe -2.6493 -3.5968 0.5102\nSe 0.1209 -14.6290 0.5179\nSe 1.5601 10.0257 0.6647\nSe 4.3302 -1.0065 0.6724\nSe 7.1004 -12.0386 0.6801\nSe 8.5396 12.6161 0.8269\nSe 11.3097 1.5839 0.8346\nSe 14.0799 -9.4483 0.8423\nSe -16.6139 5.4624 0.9203\nSe -13.8437 -5.5697 0.9279\nSe 18.2892 4.1742 0.9967\nSe -9.6344 8.0528 1.0824\nSe -6.8642 -2.9794 1.0901\nSe -4.0940 -14.0115 1.0978\nSe -2.6549 10.6431 1.2446\nSe 0.1153 -0.3890 1.2523\nSe 2.8854 -11.4212 1.2599\nSe 4.3246 13.2335 1.4067\nSe 7.0948 2.2013 1.4144\nSe 9.8649 -8.8308 1.4221\nSe -18.0587 -4.9523 1.5078\nSe 14.0743 4.7917 1.5766\nSe 16.8444 -6.2405 1.5843\nSe -13.8493 8.6702 1.6623\nSe -11.0792 -2.3620 1.6699\nSe -8.3090 -13.3941 1.6776\nSe -6.8698 11.2606 1.8244\nSe -4.0997 0.2284 1.8321\nSe -1.3295 -10.8038 1.8398\nSe 0.1097 13.8509 1.9866\nSe 2.8798 2.8188 1.9943\nSe 5.6500 -8.2134 2.0020\nSe 7.0892 16.4413 2.1488\nSe 9.8593 5.4091 2.1564\nSe 12.6295 -5.6231 2.1641\nSe -15.2941 -1.7445 2.2498\nSe -12.5239 -12.7767 2.2575\nSe 16.8388 7.9995 2.3186\nSe -11.0848 11.8780 2.4043\nSe -8.3146 0.8458 2.4120\nSe -5.5444 -10.1863 2.4196\nSe -4.1053 14.4683 2.5664\nSe -1.3351 3.4362 2.5741\nSe 1.4351 -7.5960 2.5818\nSe 2.8742 17.0587 2.7286\nSe 5.6444 6.0265 2.7363\nSe 8.4146 -5.0056 2.7440\nSe 12.6239 8.6169 2.8985\nSe 15.3941 -2.4153 2.9061\nSe -12.5295 1.4633 2.9918\nSe -9.7594 -9.5689 2.9995\nSe -8.3202 15.0858 3.1463\nSe -5.5500 4.0536 3.1540\nSe -2.7799 -6.9785 3.1617\nSe -0.0097 -18.0107 3.1693\nSe -1.3407 17.6761 3.3085\nSe 1.4294 6.6440 3.3161\nSe 4.1996 -4.3882 3.3238\nSe 6.9698 -15.4204 3.3315\nSe 8.4089 9.2343 3.4783\nSe 11.1791 -1.7978 3.4860\nSe -16.7445 2.0807 3.5717\nSe -13.9743 -8.9515 3.5793\nSe 18.1586 0.7925 3.6482\nSe -9.7650 4.6710 3.7338\nSe -6.9948 -6.3611 3.7415\nSe -4.2247 -17.3933 3.7492\nSe -2.7855 7.2614 3.8960\nSe -0.0153 -3.7708 3.9037\nSe 2.7548 -14.8029 3.9114\nSe 4.1940 9.8517 4.0582\nSe 6.9642 -1.1804 4.0658\nSe 9.7343 -12.2126 4.0735\nSe 11.1735 12.4421 4.2203\nSe 13.9437 1.4099 4.2280\nSe -13.9799 5.2885 4.3137\nSe -11.2098 -5.7437 4.3214\nSe -7.0004 7.8788 4.4758\nSe -4.2303 -3.1533 4.4835\nSe -1.4601 -14.1855 4.4912\nSe -0.0209 10.4692 4.6380\nSe 2.7492 -0.5630 4.6457\nSe 5.5194 -11.5951 4.6534\nSe 6.9586 13.0595 4.8002\nSe 9.7287 2.0274 4.8079\nSe 12.4989 -9.0048 4.8155\nSe -15.4247 -5.1263 4.9012\nSe 16.7082 4.6177 4.9700\nSe -11.2154 8.4963 5.0557\nSe -8.4452 -2.5359 5.0634\nSe -5.6751 -13.5681 5.0711\nSe -4.2359 11.0866 5.2179\nSe -1.4657 0.0544 5.2255\nSe 1.3044 -10.9777 5.2332\nSe 2.7436 13.6770 5.3800\nSe 5.5138 2.6448 5.3877\nSe 8.2839 -8.3874 5.3954\nSe 12.4933 5.2351 5.5499\nSe 15.2634 -5.7970 5.5576\nSe -15.4303 9.1137 5.6355\nSe -12.6602 -1.9185 5.6432\nSe -9.8900 -12.9506 5.6509\nSe -8.4508 11.7040 5.7977\nSe -5.6807 0.6719 5.8054\nSe -2.9105 -10.3603 5.8131\nSe -1.4713 14.2944 5.9599\nSe 1.2988 3.2622 5.9676\nSe 4.0690 -7.7699 5.9752\nSe 5.5082 16.8847 6.1220\nSe 8.2783 5.8526 6.1297\nSe 11.0485 -5.1796 6.1374\nSe -16.8751 -1.3010 6.2231\nSe 15.2578 8.4429 6.2919\nSe -12.6658 12.3215 6.3776\nSe -9.8956 1.2893 6.3852\nSe -7.1255 -9.7429 6.3929\nSe -5.6863 14.9118 6.5397\nSe -2.9161 3.8797 6.5474\nSe -0.1460 -7.1525 6.5551\nSe 1.2932 17.5022 6.7019\nSe 4.0634 6.4700 6.7096\nSe 6.8335 -4.5622 6.7173\nSe 11.0429 9.0604 6.8717\nSe 13.8130 -1.9718 6.8794\nSe -14.1106 1.9067 6.9651\nSe -11.3404 -9.1254 6.9728\nSe -7.1311 4.4971 7.1273\nSe -4.3609 -6.5351 7.1349\nSe -0.1516 7.0874 7.2894\nSe 2.6186 -3.9447 7.2971\nSe 5.3888 -14.9769 7.3048\nSe 6.8279 9.6778 7.4516\nSe 9.5981 -1.3544 7.4593\nSe 16.5776 1.2360 7.6214\nSe -11.3460 5.1145 7.7071\nSe -8.5758 -5.9176 7.7148\nSe -4.3665 7.7049 7.8693\nSe -1.5963 -3.3273 7.8770\nSe 1.1738 -14.3595 7.8846\nSe 2.6130 10.2952 8.0314\nSe 5.3831 -0.7369 8.0391\nSe 8.1533 -11.7691 8.0468\nSe 9.5925 12.8856 8.1936\nSe 12.3626 1.8534 8.2013\nSe -15.5610 5.7319 8.2870\nSe -12.7908 -5.3002 8.2946\nSe -8.5815 8.3223 8.4491\nSe -5.8113 -2.7099 8.4568\nSe -3.0411 -13.7420 8.4645\nSe -1.6020 10.9126 8.6113\nSe 1.1682 -0.1195 8.6190\nSe 3.9384 -11.1517 8.6267\nSe 5.3775 13.5030 8.7734\nSe 8.1477 2.4708 8.7811\nSe 10.9179 -8.5613 8.7888\nSe 15.1272 5.0612 8.9433\nSe -12.7964 8.9397 9.0290\nSe -10.0262 -2.0924 9.0367\nSe -7.2561 -13.1246 9.0443\nSe -5.8169 11.5301 9.1911\nSe -3.0467 0.4979 9.1988\nSe -0.2766 -10.5342 9.2065\nSe 1.1626 14.1204 9.3533\nSe 3.9328 3.0883 9.3610\nSe 6.7029 -7.9439 9.3687\nSe 10.9123 5.6786 9.5231\nSe 13.6824 -5.3535 9.5308\nSe -14.2412 -1.4750 9.6165\nSe -10.0318 12.1475 9.7710\nSe -7.2617 1.1153 9.7787\nSe -4.4915 -9.9168 9.7864\nSe -3.0523 14.7379 9.9331\nSe -0.2822 3.7057 9.9408\nSe 2.4880 -7.3265 9.9485\nSe 6.6973 6.2961 10.1030\nSe 9.4675 -4.7361 10.1107\nSe -11.4766 1.7328 10.3585\nSe -8.7065 -9.2994 10.3662\nSe -4.4971 4.3231 10.5207\nSe -1.7270 -6.7090 10.5284\nSe 2.4824 6.9135 10.6828\nSe 5.2525 -4.1187 10.6905\nSe 9.4619 9.5038 10.8450\nSe 12.2320 -1.5283 10.8527\nSe -8.7121 4.9406 11.1005\nSe -5.9419 -6.0916 11.1082\nSe -1.7326 7.5309 11.2627\nSe 1.0376 -3.5012 11.2704\nSe 3.8077 -14.5334 11.2781\nSe 5.2469 10.1213 11.4249\nSe 8.0171 -0.9109 11.4325\nSe -12.9270 5.5580 11.6804\nSe -10.1569 -5.4742 11.6881\nSe -5.9475 8.1483 11.8425\nSe -3.1774 -2.8838 11.8502\nSe -0.4072 -13.9160 11.8579\nSe 1.0320 10.7387 12.0047\nSe 3.8021 -0.2935 12.0124\nSe 6.5723 -11.3256 12.0201\nSe 10.7816 2.2969 12.1746\nSe -10.1625 8.7658 12.4224\nSe -7.3923 -2.2664 12.4301\nSe -4.6221 -13.2985 12.4378\nSe -3.1830 11.3561 12.5846\nSe -0.4128 0.3240 12.5922\nSe 2.3574 -10.7082 12.5999\nSe 6.5667 2.9143 12.7544\nSe 9.3368 -8.1178 12.7621\nSe -11.6072 -1.6490 13.0099\nSe -4.6278 0.9414 13.1721\nSe -1.8576 -10.0908 13.1798\nSe 2.3517 3.5317 13.3343\nSe 5.1219 -7.5004 13.3419\nSe 9.3312 6.1221 13.4964\nSe 12.1014 -4.9101 13.5041\nSe -8.8427 1.5588 13.7519\nSe -6.0725 -9.4733 13.7596\nSe -1.8632 4.1492 13.9141\nSe 0.9070 -6.8830 13.9218\nSe 5.1163 6.7395 14.0763\nSe 7.8865 -4.2926 14.0840\nSe -6.0781 4.7666 14.4940\nSe -3.3080 -6.2656 14.5016\nSe 0.9014 7.3570 14.6561\nSe 3.6715 -3.6752 14.6638\nSe 10.6510 -1.0849 14.8260\nSe -7.5229 -5.6481 15.0815\nSe -3.3136 7.9744 15.2360\nSe -0.5434 -3.0578 15.2437\nSe 6.4361 -0.4674 15.4058\nSe -4.7584 -2.4403 15.8235\nSe 2.2211 0.1500 15.9857\nSe 9.2006 2.7404 16.1478\nSe -8.9733 -1.8229 16.4034\nSe -1.9938 0.7674 16.5655\nSe 4.9857 3.3578 16.7277\nSe -6.2088 1.3849 17.1454\nSe 0.7707 3.9752 17.3075\nSe -3.4442 4.5926 17.8874\n" } ], "options": [ { "label": "A", "value": "440.2", "unit": "nm" }, { "label": "B", "value": "545.2", "unit": "nm" }, { "label": "C", "value": "578.1", "unit": "nm" }, { "label": "D", "value": "631.4", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QD-EPS-E", "family": "qdot_optics", "ability": "inference", "question": "The XYZ file lists every atom of a model zinc-blende CdSe nanocrystal (no ligands; angstrom). Use the empirical CdSe sizing curve of Yu et al. (Chem. Mater. 2003): D = 1.6122e-9·λ⁴ − 2.6575e-6·λ³ + 1.6242e-3·λ² − 0.4277·λ + 41.57, with D the particle diameter in nm and λ the wavelength of the first excitonic absorption peak in nm (valid for 400–700 nm), and its extinction law ε = 5857·D^2.65 M⁻¹ cm⁻¹ at that peak. Take D as the largest distance between any two atoms of the supplied nanocrystal. Model conditions: the nanocrystal is an ideal spherical cut from bulk zinc-blende CdSe (assumed lattice constant 6.08 Å) without ligands, surface relaxation or shape anisotropy; the empirical curves above were calibrated by Yu et al. on real nanocrystals whose sizes were measured by TEM, and are applied here to this ideal particle. What is its molar extinction coefficient at the first excitonic peak, in units of 10⁵ M⁻¹ cm⁻¹?", "scope": "按论文经验曲线出题；纳米晶为本项目构建的模型（理想闪锌矿球形切割，a = 6.08 Å，无配体），不是实测结构。", "inputs": [ { "name": "CdSe-QD-E.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/qdots/CdSe-QD-E.xyz", "sha256": "a88b7448c3660bfa12c4a124a26b721b8914d43ceb6ef8af3d22810dcf7b95e3", "chars": 61608 } ], "options": [ { "label": "A", "value": "2.092", "unit": "1e5 M^-1 cm^-1" }, { "label": "B", "value": "4.132", "unit": "1e5 M^-1 cm^-1" }, { "label": "C", "value": "7.250", "unit": "1e5 M^-1 cm^-1" }, { "label": "D", "value": "17.251", "unit": "1e5 M^-1 cm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QD-CONC-B", "family": "qdot_optics", "ability": "inference", "question": "The XYZ file lists every atom of a model zinc-blende CdSe nanocrystal (no ligands; angstrom). Use the empirical CdSe sizing curve of Yu et al. (Chem. Mater. 2003): D = 1.6122e-9·λ⁴ − 2.6575e-6·λ³ + 1.6242e-3·λ² − 0.4277·λ + 41.57, with D the particle diameter in nm and λ the wavelength of the first excitonic absorption peak in nm (valid for 400–700 nm), and its extinction law ε = 5857·D^2.65 M⁻¹ cm⁻¹ at that peak. Take D as the largest distance between any two atoms of the supplied nanocrystal. Model conditions: the nanocrystal is an ideal spherical cut from bulk zinc-blende CdSe (assumed lattice constant 6.08 Å) without ligands, surface relaxation or shape anisotropy; the empirical curves above were calibrated by Yu et al. on real nanocrystals whose sizes were measured by TEM, and are applied here to this ideal particle. A dilute solution of these nanocrystals has an absorbance of 0.25 at the first excitonic peak in a 1.0 cm cuvette. What is the nanocrystal concentration, in µM (Beer–Lambert law)?", "scope": "按论文经验曲线出题；纳米晶为本项目构建的模型（理想闪锌矿球形切割，a = 6.08 Å，无配体），不是实测结构。", "inputs": [ { "name": "CdSe-QD-B.xyz", "format": "xyz", "unit": "angstrom", "text": "690\nModel zinc-blende CdSe nanocrystal CdSe-QD-B (spherical cut, no ligands), angstrom\nCd -3.6668 0.8745 -15.9853\nCd 0.1799 -3.8240 -15.6794\nCd -3.3708 5.0990 -15.2439\nCd 0.4759 0.4004 -14.9380\nCd 4.3226 -4.2981 -14.6321\nCd 0.7719 4.6249 -14.1967\nCd -6.6716 -1.4548 -13.9781\nCd 4.6186 -0.0736 -13.8908\nCd -2.8249 -6.1533 -13.6722\nCd 1.0679 8.8494 -13.4553\nCd -6.3756 2.7696 -13.2368\nCd 4.9146 4.1508 -13.1494\nCd -2.5289 -1.9289 -12.9309\nCd 8.7612 -0.5477 -12.8435\nCd 1.3178 -6.6274 -12.6249\nCd -6.0796 6.9941 -12.4955\nCd 5.2106 8.3753 -12.4081\nCd -2.2329 2.2956 -12.1895\nCd 9.0572 3.6768 -12.1021\nCd -9.6763 -3.7842 -11.9710\nCd 1.6138 -2.4029 -11.8836\nCd -5.8297 -8.4827 -11.6651\nCd 5.4604 -7.1014 -11.5777\nCd -1.9369 6.5200 -11.4482\nCd -9.3803 0.4403 -11.2296\nCd 1.9098 1.8215 -11.1423\nCd -5.5337 -4.2582 -10.9237\nCd 5.7565 -2.8770 -10.8363\nCd -1.6409 10.7445 -10.7068\nCd -1.6870 -8.9567 -10.6178\nCd 9.6031 -7.5755 -10.5304\nCd -9.0843 4.6647 -10.4883\nCd 2.2058 6.0460 -10.4009\nCd -5.2377 -0.0338 -10.1824\nCd 6.0525 1.3475 -10.0950\nCd -1.3910 -4.7323 -9.8765\nCd 9.8991 -3.3510 -9.7891\nCd -8.7883 8.8892 -9.7470\nCd 2.5018 10.2704 -9.6596\nCd 2.4557 -9.4308 -9.5705\nCd -4.9417 4.1907 -9.4410\nCd 6.3485 5.5719 -9.3537\nCd -12.3851 -1.8890 -9.2225\nCd -1.0950 -0.5078 -9.1351\nCd 10.1951 0.8734 -9.0477\nCd -8.5385 -6.5876 -8.9166\nCd 2.7517 -5.2063 -8.8292\nCd -4.6457 8.4151 -8.6997\nCd 6.6445 9.7964 -8.6123\nCd -4.6918 -11.2861 -8.6106\nCd 6.5983 -9.9048 -8.5233\nCd -12.0891 2.3354 -8.4812\nCd -0.7990 3.7166 -8.3938\nCd 10.4911 5.0979 -8.3064\nCd -8.2425 -2.3631 -8.1752\nCd 3.0477 -0.9819 -8.0878\nCd 14.3378 0.3994 -8.0005\nCd -4.3497 12.6396 -7.9584\nCd -4.3958 -7.0616 -7.8693\nCd 6.8943 -5.6804 -7.7819\nCd -11.7931 6.5599 -7.7398\nCd -0.5030 7.9411 -7.6524\nCd 10.7871 9.3223 -7.5651\nCd -0.5491 -11.7601 -7.5634\nCd -7.9465 1.8614 -7.4339\nCd 3.3437 3.2426 -7.3465\nCd -4.0998 -2.8372 -7.1280\nCd 7.1903 -1.4559 -7.0406\nCd -0.2070 12.1655 -6.9111\nCd -11.5433 -8.9169 -6.9094\nCd -0.2531 -7.5357 -6.8220\nCd 11.0370 -6.1544 -6.7347\nCd -7.6505 6.0858 -6.6926\nCd 3.6397 7.4670 -6.6052\nCd 3.5935 -12.2342 -6.5161\nCd -15.0939 0.0061 -6.4740\nCd -3.8038 1.3873 -6.3866\nCd 7.4863 2.7685 -6.2992\nCd -11.2473 -4.6924 -6.1681\nCd 0.0429 -3.3112 -6.0807\nCd 11.3330 -1.9300 -5.9933\nCd -7.3545 10.3103 -5.9512\nCd 3.9357 11.6915 -5.8638\nCd -7.4006 -9.3909 -5.8622\nCd 3.8895 -8.0097 -5.7748\nCd -14.7979 4.2305 -5.7327\nCd -3.5078 5.6118 -5.6453\nCd 7.7823 6.9930 -5.5579\nCd -3.5539 -14.0894 -5.5562\nCd 7.7362 -12.7082 -5.4688\nCd -10.9513 -0.4680 -5.4267\nCd 0.3389 0.9132 -5.3394\nCd 11.6290 2.2945 -5.2520\nCd -7.1046 -5.1665 -5.1208\nCd 4.1855 -3.7853 -5.0334\nCd 15.4757 -2.4040 -4.9460\nCd -3.2118 9.8362 -4.9039\nCd 8.0783 11.2174 -4.8166\nCd -3.2579 -9.8650 -4.8149\nCd 8.0322 -8.4838 -4.7275\nCd -10.6552 3.7565 -4.6854\nCd 0.6349 5.1377 -4.5980\nCd 11.9250 6.5189 -4.5106\nCd 0.5888 -14.5635 -4.5090\nCd -6.8086 -0.9420 -4.3795\nCd 4.4815 0.4392 -4.2921\nCd 15.7717 1.8204 -4.2047\nCd -2.9158 14.0607 -4.1626\nCd -14.2520 -7.0218 -4.1609\nCd -2.9619 -5.6405 -4.0735\nCd 8.3282 -4.2593 -3.9862\nCd -10.3592 7.9809 -3.9441\nCd 0.9309 9.3622 -3.8567\nCd -10.4054 -11.7203 -3.8550\nCd 0.8848 -10.3390 -3.7676\nCd 12.1749 -8.9578 -3.6802\nCd -6.5126 3.2824 -3.6381\nCd 4.7775 4.6636 -3.5508\nCd 4.7314 -15.0376 -3.4617\nCd -13.9560 -2.7973 -3.4196\nCd -2.6659 -1.4161 -3.3322\nCd 8.6242 -0.0349 -3.2448\nCd -10.0632 12.2054 -3.2027\nCd 1.2269 13.5866 -3.1153\nCd -10.1094 -7.4958 -3.1137\nCd 1.1808 -6.1146 -3.0263\nCd 12.4709 -4.7334 -2.9389\nCd -6.2166 7.5069 -2.8968\nCd 5.0736 8.8881 -2.8094\nCd -6.2627 -12.1943 -2.8077\nCd 5.0274 -10.8131 -2.7204\nCd -13.6600 1.4271 -2.6783\nCd -2.3699 2.8084 -2.5909\nCd 8.9202 4.1896 -2.5035\nCd -9.8134 -3.2714 -2.3723\nCd 1.4768 -1.8901 -2.2849\nCd 12.7669 -0.5089 -2.1976\nCd -5.9206 11.7313 -2.1555\nCd 5.3696 13.1126 -2.0681\nCd -5.9667 -7.9699 -2.0664\nCd 5.3234 -6.5886 -1.9790\nCd -13.3640 5.6516 -1.9369\nCd -2.0739 7.0328 -1.8495\nCd 9.2162 8.4140 -1.7621\nCd -2.1200 -12.6684 -1.7605\nCd 9.1701 -11.2872 -1.6731\nCd -9.5174 0.9531 -1.6310\nCd 1.7728 2.3343 -1.5436\nCd 13.0629 3.7155 -1.4562\nCd -5.6707 -3.7454 -1.3251\nCd 5.6194 -2.3642 -1.2377\nCd -13.0680 9.8760 -1.1956\nCd -1.7779 11.2573 -1.1082\nCd -13.1142 -9.8251 -1.1065\nCd 9.5122 12.6385 -1.0208\nCd -1.8240 -8.4439 -1.0191\nCd 9.4661 -7.0627 -0.9317\nCd -9.2214 5.1775 -0.8896\nCd 2.0688 6.5588 -0.8023\nCd 13.3589 7.9400 -0.7149\nCd 2.0226 -13.1424 -0.7132\nCd -5.3747 0.4790 -0.5837\nCd 5.9154 1.8603 -0.4963\nCd -1.4819 15.4817 -0.3669\nCd -12.8182 -5.6007 -0.3652\nCd -1.5280 -4.2195 -0.2778\nCd 9.7621 -2.8382 -0.1904\nCd -8.9254 9.4020 -0.1483\nCd 2.3648 10.7832 -0.0609\nCd -8.9715 -10.2992 -0.0592\nCd 2.3186 -8.9180 0.0281\nCd 13.6088 -7.5368 0.1155\nCd -5.0787 4.7035 0.1576\nCd 6.2114 6.0847 0.2450\nCd -5.1248 -14.9977 0.2467\nCd 6.1653 -13.6165 0.3341\nCd -12.5222 -1.3762 0.3762\nCd -1.2320 0.0050 0.4635\nCd 10.0581 1.3862 0.5509\nCd -8.6294 13.6264 0.5930\nCd 2.6608 15.0077 0.6804\nCd -8.6755 -6.0748 0.6821\nCd 2.6146 -4.6935 0.7695\nCd 13.9048 -3.3123 0.8569\nCd -4.7827 8.9279 0.8990\nCd 6.5074 10.3092 0.9863\nCd -4.8288 -10.7733 0.9880\nCd 6.4613 -9.3920 1.0754\nCd -12.2262 2.8482 1.1175\nCd -0.9360 4.2294 1.2049\nCd 10.3541 5.6107 1.2923\nCd -0.9822 -15.4718 1.2939\nCd -8.3795 -1.8503 1.4234\nCd 2.9106 -0.4691 1.5108\nCd 14.2008 0.9122 1.5982\nCd -4.4867 13.1524 1.6403\nCd 6.8034 14.5336 1.7277\nCd -4.5328 -6.5488 1.7294\nCd 6.7573 -5.1676 1.8167\nCd -11.9302 7.0727 1.8588\nCd -0.6400 8.4539 1.9462\nCd 10.6501 9.8351 2.0336\nCd -0.6862 -11.2473 2.0353\nCd 10.6040 -9.8661 2.1227\nCd -8.0835 2.3742 2.1648\nCd 3.2066 3.7554 2.2522\nCd 14.4968 5.1366 2.3395\nCd 3.1605 -15.9458 2.3412\nCd -15.5269 -3.7056 2.3833\nCd -4.2368 -2.3244 2.4707\nCd 7.0533 -0.9431 2.5581\nCd -11.6342 11.2971 2.6002\nCd -0.3440 12.6783 2.6876\nCd -11.6803 -8.4041 2.6892\nCd -0.3902 -7.0229 2.7766\nCd 10.9000 -5.6416 2.8640\nCd -7.7875 6.5986 2.9061\nCd 3.5026 7.9798 2.9935\nCd -7.8336 -13.1026 2.9952\nCd 3.4565 -11.7214 3.0825\nCd -15.2309 0.5189 3.1247\nCd -3.9408 1.9001 3.2120\nCd 7.3493 3.2813 3.2994\nCd -11.3843 -4.1796 3.4306\nCd -0.0942 -2.7984 3.5180\nCd 11.1960 -1.4172 3.6053\nCd -7.4915 10.8231 3.6474\nCd 3.7986 12.2043 3.7348\nCd -7.5376 -8.8781 3.7365\nCd 3.7525 -7.4969 3.8239\nCd -14.9349 4.7433 3.8660\nCd -3.6448 6.1246 3.9534\nCd 7.6453 7.5058 4.0408\nCd -3.6909 -13.5766 4.0424\nCd 7.5992 -12.1954 4.1298\nCd -11.0883 0.0448 4.1719\nCd 0.2019 1.4260 4.2593\nCd 11.4920 2.8073 4.3467\nCd -7.2416 -4.6537 4.4778\nCd 4.0485 -3.2725 4.5652\nCd 15.3386 -1.8912 4.6526\nCd -3.3488 10.3490 4.6947\nCd 7.9413 11.7302 4.7821\nCd -3.3949 -9.3522 4.7838\nCd 7.8952 -7.9710 4.8712\nCd -10.7923 4.2693 4.9133\nCd 0.4979 5.6505 5.0006\nCd 11.7880 7.0317 5.0880\nCd 0.4517 -14.0507 5.0897\nCd -6.9456 -0.4292 5.2192\nCd 4.3445 0.9520 5.3066\nCd -3.0528 14.5735 5.4361\nCd -3.0989 -5.1277 5.5251\nCd 8.1912 -3.7465 5.6125\nCd -10.4963 8.4937 5.6546\nCd 0.7939 9.8750 5.7420\nCd -10.5424 -11.2075 5.7437\nCd 0.7477 -9.8262 5.8310\nCd 12.0379 -8.4450 5.9184\nCd -6.6496 3.7952 5.9605\nCd 4.6405 5.1764 6.0479\nCd 4.5944 -14.5248 6.1370\nCd -14.0931 -2.2845 6.1791\nCd -2.8029 -0.9033 6.2665\nCd 8.4872 0.4779 6.3538\nCd 1.0899 14.0994 6.4833\nCd -10.2464 -6.9830 6.4850\nCd 1.0437 -5.6018 6.5724\nCd 12.3339 -4.2206 6.6598\nCd -6.3536 8.0197 6.7019\nCd 4.9365 9.4009 6.7892\nCd -6.3997 -11.6815 6.7909\nCd 4.8904 -10.3003 6.8783\nCd -13.7971 1.9399 6.9204\nCd -2.5069 3.3212 7.0078\nCd 8.7832 4.7024 7.0952\nCd -9.9504 -2.7586 7.2263\nCd 1.3397 -1.3773 7.3137\nCd 12.6299 0.0039 7.4011\nCd -6.0576 12.2441 7.4432\nCd 5.2325 13.6253 7.5306\nCd -6.1037 -7.4571 7.5323\nCd 5.1864 -6.0758 7.6196\nCd -2.2109 7.5456 7.7491\nCd 9.0792 8.9268 7.8365\nCd -2.2571 -12.1556 7.8382\nCd 9.0331 -10.7744 7.9256\nCd -9.6544 1.4659 7.9677\nCd 1.6357 2.8471 8.0551\nCd 12.9259 4.2283 8.1424\nCd -5.8077 -3.2326 8.2736\nCd 5.4824 -1.8514 8.3610\nCd -1.9149 11.7701 8.4905\nCd -1.9611 -7.9311 8.5795\nCd 9.3291 -6.5499 8.6669\nCd -9.3584 5.6903 8.7090\nCd 1.9317 7.0716 8.7964\nCd 1.8856 -12.6296 8.8855\nCd -5.5117 0.9918 9.0149\nCd 5.7784 2.3731 9.1023\nCd -1.6651 -3.7067 9.3209\nCd 9.6251 -2.3254 9.4082\nCd -9.0624 9.9148 9.4504\nCd 2.2277 11.2960 9.5377\nCd -9.1085 -9.7864 9.5394\nCd 2.1816 -8.4052 9.6268\nCd -5.2157 5.2163 9.7563\nCd 6.0744 6.5975 9.8437\nCd -12.6592 -0.8634 9.9748\nCd -1.3691 0.5178 10.0622\nCd 9.9211 1.8990 10.1496\nCd -8.8125 -5.5620 10.2808\nCd 2.4776 -4.1807 10.3681\nCd -4.9197 9.4407 10.4976\nCd 6.3704 10.8220 10.5850\nCd -4.9659 -10.2605 10.5867\nCd 6.3243 -8.8792 10.6741\nCd -1.0731 4.7422 10.8035\nCd 10.2171 6.1235 10.8909\nCd -8.5165 -1.3375 11.0221\nCd 2.7736 0.0437 11.1095\nCd -4.6698 -6.0360 11.3280\nCd 6.6203 -4.6548 11.4154\nCd -0.7771 8.9667 11.5449\nCd -0.8232 -10.7345 11.6339\nCd -8.2205 2.8870 11.7634\nCd 3.0696 4.2682 11.8508\nCd -4.3738 -1.8116 12.0694\nCd 6.9163 -0.4303 12.1567\nCd -0.5272 -6.5101 12.3753\nCd -7.9245 7.1114 12.5048\nCd 3.3656 8.4926 12.5922\nCd -4.0778 2.4129 12.8107\nCd 7.2123 3.7941 12.8981\nCd -0.2312 -2.2856 13.1166\nCd 3.6155 -6.9841 13.4225\nCd -3.7818 6.6374 13.5520\nCd 0.0648 1.9388 13.8580\nCd -7.3786 -4.1409 14.0765\nCd 3.9115 -2.7597 14.1639\nCd 0.3608 6.1633 14.5993\nCd -7.0826 0.0836 14.8178\nCd 4.2075 1.4648 14.9052\nCd -3.2360 -4.6149 15.1238\nCd -2.9400 -0.3905 15.8651\nSe 2.9400 0.3905 -15.8651\nSe 3.2360 4.6149 -15.1238\nSe -4.2075 -1.4648 -14.9052\nSe 7.0826 -0.0836 -14.8178\nSe -0.3608 -6.1633 -14.5993\nSe -3.9115 2.7597 -14.1639\nSe 7.3786 4.1409 -14.0765\nSe -0.0648 -1.9388 -13.8580\nSe 3.7818 -6.6374 -13.5520\nSe -3.6155 6.9841 -13.4225\nSe 0.2312 2.2856 -13.1166\nSe -7.2123 -3.7941 -12.8981\nSe 4.0778 -2.4129 -12.8107\nSe -3.3656 -8.4926 -12.5922\nSe 7.9245 -7.1114 -12.5048\nSe 0.5272 6.5101 -12.3753\nSe -6.9163 0.4303 -12.1567\nSe 4.3738 1.8116 -12.0694\nSe -3.0696 -4.2682 -11.8508\nSe 8.2205 -2.8870 -11.7634\nSe 0.8232 10.7345 -11.6339\nSe 0.7771 -8.9667 -11.5449\nSe -6.6203 4.6548 -11.4154\nSe 4.6698 6.0360 -11.3280\nSe -2.7736 -0.0437 -11.1095\nSe 8.5165 1.3375 -11.0221\nSe -10.2171 -6.1235 -10.8909\nSe 1.0731 -4.7422 -10.8035\nSe -6.3243 8.8792 -10.6741\nSe 4.9659 10.2605 -10.5867\nSe -6.3704 -10.8220 -10.5850\nSe 4.9197 -9.4407 -10.4976\nSe -2.4776 4.1807 -10.3681\nSe 8.8125 5.5620 -10.2808\nSe -9.9211 -1.8990 -10.1496\nSe 1.3691 -0.5178 -10.0622\nSe 12.6592 0.8634 -9.9748\nSe -6.0744 -6.5975 -9.8437\nSe 5.2157 -5.2163 -9.7563\nSe -2.1816 8.4052 -9.6268\nSe 9.1085 9.7864 -9.5394\nSe -2.2277 -11.2960 -9.5377\nSe 9.0624 -9.9148 -9.4504\nSe -9.6251 2.3254 -9.4082\nSe 1.6651 3.7067 -9.3209\nSe -5.7784 -2.3731 -9.1023\nSe 5.5117 -0.9918 -9.0149\nSe -1.8856 12.6296 -8.8855\nSe -1.9317 -7.0716 -8.7964\nSe 9.3584 -5.6903 -8.7090\nSe -9.3291 6.5499 -8.6669\nSe 1.9611 7.9311 -8.5795\nSe 1.9149 -11.7701 -8.4905\nSe -5.4824 1.8514 -8.3610\nSe 5.8077 3.2326 -8.2736\nSe -12.9259 -4.2283 -8.1424\nSe -1.6357 -2.8471 -8.0551\nSe 9.6544 -1.4659 -7.9677\nSe -9.0331 10.7744 -7.9256\nSe 2.2571 12.1556 -7.8382\nSe -9.0792 -8.9268 -7.8365\nSe 2.2109 -7.5456 -7.7491\nSe -5.1864 6.0758 -7.6196\nSe 6.1037 7.4571 -7.5323\nSe -5.2325 -13.6253 -7.5306\nSe 6.0576 -12.2441 -7.4432\nSe -12.6299 -0.0039 -7.4011\nSe -1.3397 1.3773 -7.3137\nSe 9.9504 2.7586 -7.2263\nSe -8.7832 -4.7024 -7.0952\nSe 2.5069 -3.3212 -7.0078\nSe 13.7971 -1.9399 -6.9204\nSe -4.8904 10.3003 -6.8783\nSe 6.3997 11.6815 -6.7909\nSe -4.9365 -9.4009 -6.7892\nSe 6.3536 -8.0197 -6.7019\nSe -12.3339 4.2206 -6.6598\nSe -1.0437 5.6018 -6.5724\nSe 10.2464 6.9830 -6.4850\nSe -1.0899 -14.0994 -6.4833\nSe -8.4872 -0.4779 -6.3538\nSe 2.8029 0.9033 -6.2665\nSe 14.0931 2.2845 -6.1791\nSe -4.5944 14.5248 -6.1370\nSe -4.6405 -5.1764 -6.0479\nSe 6.6496 -3.7952 -5.9605\nSe -12.0379 8.4450 -5.9184\nSe -0.7477 9.8262 -5.8310\nSe 10.5424 11.2075 -5.7437\nSe -0.7939 -9.8750 -5.7420\nSe 10.4963 -8.4937 -5.6546\nSe -8.1912 3.7465 -5.6125\nSe 3.0989 5.1277 -5.5251\nSe 3.0528 -14.5735 -5.4361\nSe -4.3445 -0.9520 -5.3066\nSe 6.9456 0.4292 -5.2192\nSe -0.4517 14.0507 -5.0897\nSe -11.7880 -7.0317 -5.0880\nSe -0.4979 -5.6505 -5.0006\nSe 10.7923 -4.2693 -4.9133\nSe -7.8952 7.9710 -4.8712\nSe 3.3949 9.3522 -4.7838\nSe -7.9413 -11.7302 -4.7821\nSe 3.3488 -10.3490 -4.6947\nSe -15.3386 1.8912 -4.6526\nSe -4.0485 3.2725 -4.5652\nSe 7.2416 4.6537 -4.4778\nSe -11.4920 -2.8073 -4.3467\nSe -0.2019 -1.4260 -4.2593\nSe 11.0883 -0.0448 -4.1719\nSe -7.5992 12.1954 -4.1298\nSe 3.6909 13.5766 -4.0424\nSe -7.6453 -7.5058 -4.0408\nSe 3.6448 -6.1246 -3.9534\nSe 14.9349 -4.7433 -3.8660\nSe -3.7525 7.4969 -3.8239\nSe 7.5376 8.8781 -3.7365\nSe -3.7986 -12.2043 -3.7348\nSe 7.4915 -10.8231 -3.6474\nSe -11.1960 1.4172 -3.6053\nSe 0.0942 2.7984 -3.5180\nSe 11.3843 4.1796 -3.4306\nSe -7.3493 -3.2813 -3.2994\nSe 3.9408 -1.9001 -3.2120\nSe 15.2309 -0.5189 -3.1247\nSe -3.4565 11.7214 -3.0825\nSe 7.8336 13.1026 -2.9952\nSe -3.5026 -7.9798 -2.9935\nSe 7.7875 -6.5986 -2.9061\nSe -10.9000 5.6416 -2.8640\nSe 0.3902 7.0229 -2.7766\nSe 11.6803 8.4041 -2.6892\nSe 0.3440 -12.6783 -2.6876\nSe 11.6342 -11.2971 -2.6002\nSe -7.0533 0.9431 -2.5581\nSe 4.2368 2.3244 -2.4707\nSe 15.5269 3.7056 -2.3833\nSe -3.1605 15.9458 -2.3412\nSe -14.4968 -5.1366 -2.3395\nSe -3.2066 -3.7554 -2.2522\nSe 8.0835 -2.3742 -2.1648\nSe -10.6040 9.8661 -2.1227\nSe 0.6862 11.2473 -2.0353\nSe -10.6501 -9.8351 -2.0336\nSe 0.6400 -8.4539 -1.9462\nSe 11.9302 -7.0727 -1.8588\nSe -6.7573 5.1676 -1.8167\nSe 4.5328 6.5488 -1.7294\nSe -6.8034 -14.5336 -1.7277\nSe 4.4867 -13.1524 -1.6403\nSe -14.2008 -0.9122 -1.5982\nSe -2.9106 0.4691 -1.5108\nSe 8.3795 1.8503 -1.4234\nSe 0.9822 15.4718 -1.2939\nSe -10.3541 -5.6107 -1.2923\nSe 0.9360 -4.2294 -1.2049\nSe 12.2262 -2.8482 -1.1175\nSe -6.4613 9.3920 -1.0754\nSe 4.8288 10.7733 -0.9880\nSe -6.5074 -10.3092 -0.9863\nSe 4.7827 -8.9279 -0.8990\nSe -13.9048 3.3123 -0.8569\nSe -2.6146 4.6935 -0.7695\nSe 8.6755 6.0748 -0.6821\nSe -2.6608 -15.0077 -0.6804\nSe 8.6294 -13.6264 -0.5930\nSe -10.0581 -1.3862 -0.5509\nSe 1.2320 -0.0050 -0.4635\nSe 12.5222 1.3762 -0.3762\nSe -6.1653 13.6165 -0.3341\nSe 5.1248 14.9977 -0.2467\nSe -6.2114 -6.0847 -0.2450\nSe 5.0787 -4.7035 -0.1576\nSe -13.6088 7.5368 -0.1155\nSe -2.3186 8.9180 -0.0281\nSe 8.9715 10.2992 0.0592\nSe -2.3648 -10.7832 0.0609\nSe 8.9254 -9.4020 0.1483\nSe -9.7621 2.8382 0.1904\nSe 1.5280 4.2195 0.2778\nSe 12.8182 5.6007 0.3652\nSe 1.4819 -15.4817 0.3669\nSe -5.9154 -1.8603 0.4963\nSe 5.3747 -0.4790 0.5837\nSe -2.0226 13.1424 0.7132\nSe -13.3589 -7.9400 0.7149\nSe -2.0688 -6.5588 0.8023\nSe 9.2214 -5.1775 0.8896\nSe -9.4661 7.0627 0.9317\nSe 1.8240 8.4439 1.0191\nSe -9.5122 -12.6385 1.0208\nSe 13.1142 9.8251 1.1065\nSe 1.7779 -11.2573 1.1082\nSe 13.0680 -9.8760 1.1956\nSe -5.6194 2.3642 1.2377\nSe 5.6707 3.7454 1.3251\nSe -13.0629 -3.7155 1.4562\nSe -1.7728 -2.3343 1.5436\nSe 9.5174 -0.9531 1.6310\nSe -9.1701 11.2872 1.6731\nSe 2.1200 12.6684 1.7605\nSe -9.2162 -8.4140 1.7621\nSe 2.0739 -7.0328 1.8495\nSe 13.3640 -5.6516 1.9369\nSe -5.3234 6.5886 1.9790\nSe 5.9667 7.9699 2.0664\nSe -5.3696 -13.1126 2.0681\nSe 5.9206 -11.7313 2.1555\nSe -12.7669 0.5089 2.1976\nSe -1.4768 1.8901 2.2849\nSe 9.8134 3.2714 2.3723\nSe -8.9202 -4.1896 2.5035\nSe 2.3699 -2.8084 2.5909\nSe 13.6600 -1.4271 2.6783\nSe -5.0274 10.8131 2.7204\nSe 6.2627 12.1943 2.8077\nSe -5.0736 -8.8881 2.8094\nSe 6.2166 -7.5069 2.8968\nSe -12.4709 4.7334 2.9389\nSe -1.1808 6.1146 3.0263\nSe 10.1094 7.4958 3.1137\nSe -1.2269 -13.5866 3.1153\nSe 10.0632 -12.2054 3.2027\nSe -8.6242 0.0349 3.2448\nSe 2.6659 1.4161 3.3322\nSe 13.9560 2.7973 3.4196\nSe -4.7314 15.0376 3.4617\nSe -4.7775 -4.6636 3.5508\nSe 6.5126 -3.2824 3.6381\nSe -12.1749 8.9578 3.6802\nSe -0.8848 10.3390 3.7676\nSe 10.4054 11.7203 3.8550\nSe -0.9309 -9.3622 3.8567\nSe 10.3592 -7.9809 3.9441\nSe -8.3282 4.2593 3.9862\nSe 2.9619 5.6405 4.0735\nSe 14.2520 7.0218 4.1609\nSe 2.9158 -14.0607 4.1626\nSe -15.7717 -1.8204 4.2047\nSe -4.4815 -0.4392 4.2921\nSe 6.8086 0.9420 4.3795\nSe -0.5888 14.5635 4.5090\nSe -11.9250 -6.5189 4.5106\nSe -0.6349 -5.1377 4.5980\nSe 10.6552 -3.7565 4.6854\nSe -8.0322 8.4838 4.7275\nSe 3.2579 9.8650 4.8149\nSe -8.0783 -11.2174 4.8166\nSe 3.2118 -9.8362 4.9039\nSe -15.4757 2.4040 4.9460\nSe -4.1855 3.7853 5.0334\nSe 7.1046 5.1665 5.1208\nSe -11.6290 -2.2945 5.2520\nSe -0.3389 -0.9132 5.3394\nSe 10.9513 0.4680 5.4267\nSe -7.7362 12.7082 5.4688\nSe 3.5539 14.0894 5.5562\nSe -7.7823 -6.9930 5.5579\nSe 3.5078 -5.6118 5.6453\nSe 14.7979 -4.2305 5.7327\nSe -3.8895 8.0097 5.7748\nSe 7.4006 9.3909 5.8622\nSe -3.9357 -11.6915 5.8638\nSe 7.3545 -10.3103 5.9512\nSe -11.3330 1.9300 5.9933\nSe -0.0429 3.3112 6.0807\nSe 11.2473 4.6924 6.1681\nSe -7.4863 -2.7685 6.2992\nSe 3.8038 -1.3873 6.3866\nSe 15.0939 -0.0061 6.4740\nSe -3.5935 12.2342 6.5161\nSe -3.6397 -7.4670 6.6052\nSe 7.6505 -6.0858 6.6926\nSe -11.0370 6.1544 6.7347\nSe 0.2531 7.5357 6.8220\nSe 11.5433 8.9169 6.9094\nSe 0.2070 -12.1655 6.9111\nSe -7.1903 1.4559 7.0406\nSe 4.0998 2.8372 7.1280\nSe -3.3437 -3.2426 7.3465\nSe 7.9465 -1.8614 7.4339\nSe 0.5491 11.7601 7.5634\nSe -10.7871 -9.3223 7.5651\nSe 0.5030 -7.9411 7.6524\nSe 11.7931 -6.5599 7.7398\nSe -6.8943 5.6804 7.7819\nSe 4.3958 7.0616 7.8693\nSe 4.3497 -12.6396 7.9584\nSe -14.3378 -0.3994 8.0005\nSe -3.0477 0.9819 8.0878\nSe 8.2425 2.3631 8.1752\nSe -10.4911 -5.0979 8.3064\nSe 0.7990 -3.7166 8.3938\nSe 12.0891 -2.3354 8.4812\nSe -6.5983 9.9048 8.5233\nSe 4.6918 11.2861 8.6106\nSe -6.6445 -9.7964 8.6123\nSe 4.6457 -8.4151 8.6997\nSe -2.7517 5.2063 8.8292\nSe 8.5385 6.5876 8.9166\nSe -10.1951 -0.8734 9.0477\nSe 1.0950 0.5078 9.1351\nSe 12.3851 1.8890 9.2225\nSe -6.3485 -5.5719 9.3537\nSe 4.9417 -4.1907 9.4410\nSe -2.4557 9.4308 9.5705\nSe -2.5018 -10.2704 9.6596\nSe 8.7883 -8.8892 9.7470\nSe -9.8991 3.3510 9.7891\nSe 1.3910 4.7323 9.8765\nSe -6.0525 -1.3475 10.0950\nSe 5.2377 0.0338 10.1824\nSe -2.2058 -6.0460 10.4009\nSe 9.0843 -4.6647 10.4883\nSe -9.6031 7.5755 10.5304\nSe 1.6870 8.9567 10.6178\nSe 1.6409 -10.7445 10.7068\nSe -5.7565 2.8770 10.8363\nSe 5.5337 4.2582 10.9237\nSe -1.9098 -1.8215 11.1423\nSe 9.3803 -0.4403 11.2296\nSe 1.9369 -6.5200 11.4482\nSe -5.4604 7.1014 11.5777\nSe 5.8297 8.4827 11.6651\nSe -1.6138 2.4029 11.8836\nSe 9.6763 3.7842 11.9710\nSe -9.0572 -3.6768 12.1021\nSe 2.2329 -2.2956 12.1895\nSe -5.2106 -8.3753 12.4081\nSe 6.0796 -6.9941 12.4955\nSe -1.3178 6.6274 12.6249\nSe -8.7612 0.5477 12.8435\nSe 2.5289 1.9289 12.9309\nSe -4.9146 -4.1508 13.1494\nSe 6.3756 -2.7696 13.2368\nSe -1.0679 -8.8494 13.4553\nSe 2.8249 6.1533 13.6722\nSe -4.6186 0.0736 13.8908\nSe 6.6716 1.4548 13.9781\nSe -0.7719 -4.6249 14.1967\nSe -4.3226 4.2981 14.6321\nSe -0.4759 -0.4004 14.9380\nSe 3.3708 -5.0990 15.2439\nSe -0.1799 3.8240 15.6794\nSe 3.6668 -0.8745 15.9853\n" } ], "options": [ { "label": "A", "value": "0.464", "unit": "uM" }, { "label": "B", "value": "1.826", "unit": "uM" }, { "label": "C", "value": "3.464", "unit": "uM" }, { "label": "D", "value": "11.462", "unit": "uM" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QD-DES-590", "family": "qdot_design", "ability": "design", "question": "The four XYZ files list every atom of four model zinc-blende CdSe nanocrystals (no ligands; angstrom). Use the empirical CdSe sizing curve of Yu et al. (Chem. Mater. 2003): D = 1.6122e-9·λ⁴ − 2.6575e-6·λ³ + 1.6242e-3·λ² − 0.4277·λ + 41.57, with D the particle diameter in nm and λ the wavelength of the first excitonic absorption peak in nm (valid for 400–700 nm), and its extinction law ε = 5857·D^2.65 M⁻¹ cm⁻¹ at that peak. Take D as the largest distance between any two atoms of the supplied nanocrystal. Model conditions: each nanocrystal is an ideal spherical cut from bulk zinc-blende CdSe (assumed lattice constant 6.08 Å) without ligands, surface relaxation or shape anisotropy; the empirical curves above were calibrated by Yu et al. on real nanocrystals whose sizes were measured by TEM, and are applied here to these ideal particles. You must choose one nanocrystal for a device such that its first excitonic absorption peak is closest to 590 nm. Which file should you choose?", "scope": "按论文经验曲线出题；纳米晶为本项目构建的模型（理想闪锌矿球形切割，a = 6.08 Å，无配体），不是实测结构。", "inputs": [ { "name": "CdSe-QD-B.xyz", "format": "xyz", "unit": "angstrom", "text": "690\nModel zinc-blende CdSe nanocrystal CdSe-QD-B (spherical cut, no ligands), angstrom\nCd -3.6668 0.8745 -15.9853\nCd 0.1799 -3.8240 -15.6794\nCd -3.3708 5.0990 -15.2439\nCd 0.4759 0.4004 -14.9380\nCd 4.3226 -4.2981 -14.6321\nCd 0.7719 4.6249 -14.1967\nCd -6.6716 -1.4548 -13.9781\nCd 4.6186 -0.0736 -13.8908\nCd -2.8249 -6.1533 -13.6722\nCd 1.0679 8.8494 -13.4553\nCd -6.3756 2.7696 -13.2368\nCd 4.9146 4.1508 -13.1494\nCd -2.5289 -1.9289 -12.9309\nCd 8.7612 -0.5477 -12.8435\nCd 1.3178 -6.6274 -12.6249\nCd -6.0796 6.9941 -12.4955\nCd 5.2106 8.3753 -12.4081\nCd -2.2329 2.2956 -12.1895\nCd 9.0572 3.6768 -12.1021\nCd -9.6763 -3.7842 -11.9710\nCd 1.6138 -2.4029 -11.8836\nCd -5.8297 -8.4827 -11.6651\nCd 5.4604 -7.1014 -11.5777\nCd -1.9369 6.5200 -11.4482\nCd -9.3803 0.4403 -11.2296\nCd 1.9098 1.8215 -11.1423\nCd -5.5337 -4.2582 -10.9237\nCd 5.7565 -2.8770 -10.8363\nCd -1.6409 10.7445 -10.7068\nCd -1.6870 -8.9567 -10.6178\nCd 9.6031 -7.5755 -10.5304\nCd -9.0843 4.6647 -10.4883\nCd 2.2058 6.0460 -10.4009\nCd -5.2377 -0.0338 -10.1824\nCd 6.0525 1.3475 -10.0950\nCd -1.3910 -4.7323 -9.8765\nCd 9.8991 -3.3510 -9.7891\nCd -8.7883 8.8892 -9.7470\nCd 2.5018 10.2704 -9.6596\nCd 2.4557 -9.4308 -9.5705\nCd -4.9417 4.1907 -9.4410\nCd 6.3485 5.5719 -9.3537\nCd -12.3851 -1.8890 -9.2225\nCd -1.0950 -0.5078 -9.1351\nCd 10.1951 0.8734 -9.0477\nCd -8.5385 -6.5876 -8.9166\nCd 2.7517 -5.2063 -8.8292\nCd -4.6457 8.4151 -8.6997\nCd 6.6445 9.7964 -8.6123\nCd -4.6918 -11.2861 -8.6106\nCd 6.5983 -9.9048 -8.5233\nCd -12.0891 2.3354 -8.4812\nCd -0.7990 3.7166 -8.3938\nCd 10.4911 5.0979 -8.3064\nCd -8.2425 -2.3631 -8.1752\nCd 3.0477 -0.9819 -8.0878\nCd 14.3378 0.3994 -8.0005\nCd -4.3497 12.6396 -7.9584\nCd -4.3958 -7.0616 -7.8693\nCd 6.8943 -5.6804 -7.7819\nCd -11.7931 6.5599 -7.7398\nCd -0.5030 7.9411 -7.6524\nCd 10.7871 9.3223 -7.5651\nCd -0.5491 -11.7601 -7.5634\nCd -7.9465 1.8614 -7.4339\nCd 3.3437 3.2426 -7.3465\nCd -4.0998 -2.8372 -7.1280\nCd 7.1903 -1.4559 -7.0406\nCd -0.2070 12.1655 -6.9111\nCd -11.5433 -8.9169 -6.9094\nCd -0.2531 -7.5357 -6.8220\nCd 11.0370 -6.1544 -6.7347\nCd -7.6505 6.0858 -6.6926\nCd 3.6397 7.4670 -6.6052\nCd 3.5935 -12.2342 -6.5161\nCd -15.0939 0.0061 -6.4740\nCd -3.8038 1.3873 -6.3866\nCd 7.4863 2.7685 -6.2992\nCd -11.2473 -4.6924 -6.1681\nCd 0.0429 -3.3112 -6.0807\nCd 11.3330 -1.9300 -5.9933\nCd -7.3545 10.3103 -5.9512\nCd 3.9357 11.6915 -5.8638\nCd -7.4006 -9.3909 -5.8622\nCd 3.8895 -8.0097 -5.7748\nCd -14.7979 4.2305 -5.7327\nCd -3.5078 5.6118 -5.6453\nCd 7.7823 6.9930 -5.5579\nCd -3.5539 -14.0894 -5.5562\nCd 7.7362 -12.7082 -5.4688\nCd -10.9513 -0.4680 -5.4267\nCd 0.3389 0.9132 -5.3394\nCd 11.6290 2.2945 -5.2520\nCd -7.1046 -5.1665 -5.1208\nCd 4.1855 -3.7853 -5.0334\nCd 15.4757 -2.4040 -4.9460\nCd -3.2118 9.8362 -4.9039\nCd 8.0783 11.2174 -4.8166\nCd -3.2579 -9.8650 -4.8149\nCd 8.0322 -8.4838 -4.7275\nCd -10.6552 3.7565 -4.6854\nCd 0.6349 5.1377 -4.5980\nCd 11.9250 6.5189 -4.5106\nCd 0.5888 -14.5635 -4.5090\nCd -6.8086 -0.9420 -4.3795\nCd 4.4815 0.4392 -4.2921\nCd 15.7717 1.8204 -4.2047\nCd -2.9158 14.0607 -4.1626\nCd -14.2520 -7.0218 -4.1609\nCd -2.9619 -5.6405 -4.0735\nCd 8.3282 -4.2593 -3.9862\nCd -10.3592 7.9809 -3.9441\nCd 0.9309 9.3622 -3.8567\nCd -10.4054 -11.7203 -3.8550\nCd 0.8848 -10.3390 -3.7676\nCd 12.1749 -8.9578 -3.6802\nCd -6.5126 3.2824 -3.6381\nCd 4.7775 4.6636 -3.5508\nCd 4.7314 -15.0376 -3.4617\nCd -13.9560 -2.7973 -3.4196\nCd -2.6659 -1.4161 -3.3322\nCd 8.6242 -0.0349 -3.2448\nCd -10.0632 12.2054 -3.2027\nCd 1.2269 13.5866 -3.1153\nCd -10.1094 -7.4958 -3.1137\nCd 1.1808 -6.1146 -3.0263\nCd 12.4709 -4.7334 -2.9389\nCd -6.2166 7.5069 -2.8968\nCd 5.0736 8.8881 -2.8094\nCd -6.2627 -12.1943 -2.8077\nCd 5.0274 -10.8131 -2.7204\nCd -13.6600 1.4271 -2.6783\nCd -2.3699 2.8084 -2.5909\nCd 8.9202 4.1896 -2.5035\nCd -9.8134 -3.2714 -2.3723\nCd 1.4768 -1.8901 -2.2849\nCd 12.7669 -0.5089 -2.1976\nCd -5.9206 11.7313 -2.1555\nCd 5.3696 13.1126 -2.0681\nCd -5.9667 -7.9699 -2.0664\nCd 5.3234 -6.5886 -1.9790\nCd -13.3640 5.6516 -1.9369\nCd -2.0739 7.0328 -1.8495\nCd 9.2162 8.4140 -1.7621\nCd -2.1200 -12.6684 -1.7605\nCd 9.1701 -11.2872 -1.6731\nCd -9.5174 0.9531 -1.6310\nCd 1.7728 2.3343 -1.5436\nCd 13.0629 3.7155 -1.4562\nCd -5.6707 -3.7454 -1.3251\nCd 5.6194 -2.3642 -1.2377\nCd -13.0680 9.8760 -1.1956\nCd -1.7779 11.2573 -1.1082\nCd -13.1142 -9.8251 -1.1065\nCd 9.5122 12.6385 -1.0208\nCd -1.8240 -8.4439 -1.0191\nCd 9.4661 -7.0627 -0.9317\nCd -9.2214 5.1775 -0.8896\nCd 2.0688 6.5588 -0.8023\nCd 13.3589 7.9400 -0.7149\nCd 2.0226 -13.1424 -0.7132\nCd -5.3747 0.4790 -0.5837\nCd 5.9154 1.8603 -0.4963\nCd -1.4819 15.4817 -0.3669\nCd -12.8182 -5.6007 -0.3652\nCd -1.5280 -4.2195 -0.2778\nCd 9.7621 -2.8382 -0.1904\nCd -8.9254 9.4020 -0.1483\nCd 2.3648 10.7832 -0.0609\nCd -8.9715 -10.2992 -0.0592\nCd 2.3186 -8.9180 0.0281\nCd 13.6088 -7.5368 0.1155\nCd -5.0787 4.7035 0.1576\nCd 6.2114 6.0847 0.2450\nCd -5.1248 -14.9977 0.2467\nCd 6.1653 -13.6165 0.3341\nCd -12.5222 -1.3762 0.3762\nCd -1.2320 0.0050 0.4635\nCd 10.0581 1.3862 0.5509\nCd -8.6294 13.6264 0.5930\nCd 2.6608 15.0077 0.6804\nCd -8.6755 -6.0748 0.6821\nCd 2.6146 -4.6935 0.7695\nCd 13.9048 -3.3123 0.8569\nCd -4.7827 8.9279 0.8990\nCd 6.5074 10.3092 0.9863\nCd -4.8288 -10.7733 0.9880\nCd 6.4613 -9.3920 1.0754\nCd -12.2262 2.8482 1.1175\nCd -0.9360 4.2294 1.2049\nCd 10.3541 5.6107 1.2923\nCd -0.9822 -15.4718 1.2939\nCd -8.3795 -1.8503 1.4234\nCd 2.9106 -0.4691 1.5108\nCd 14.2008 0.9122 1.5982\nCd -4.4867 13.1524 1.6403\nCd 6.8034 14.5336 1.7277\nCd -4.5328 -6.5488 1.7294\nCd 6.7573 -5.1676 1.8167\nCd -11.9302 7.0727 1.8588\nCd -0.6400 8.4539 1.9462\nCd 10.6501 9.8351 2.0336\nCd -0.6862 -11.2473 2.0353\nCd 10.6040 -9.8661 2.1227\nCd -8.0835 2.3742 2.1648\nCd 3.2066 3.7554 2.2522\nCd 14.4968 5.1366 2.3395\nCd 3.1605 -15.9458 2.3412\nCd -15.5269 -3.7056 2.3833\nCd -4.2368 -2.3244 2.4707\nCd 7.0533 -0.9431 2.5581\nCd -11.6342 11.2971 2.6002\nCd -0.3440 12.6783 2.6876\nCd -11.6803 -8.4041 2.6892\nCd -0.3902 -7.0229 2.7766\nCd 10.9000 -5.6416 2.8640\nCd -7.7875 6.5986 2.9061\nCd 3.5026 7.9798 2.9935\nCd -7.8336 -13.1026 2.9952\nCd 3.4565 -11.7214 3.0825\nCd -15.2309 0.5189 3.1247\nCd -3.9408 1.9001 3.2120\nCd 7.3493 3.2813 3.2994\nCd -11.3843 -4.1796 3.4306\nCd -0.0942 -2.7984 3.5180\nCd 11.1960 -1.4172 3.6053\nCd -7.4915 10.8231 3.6474\nCd 3.7986 12.2043 3.7348\nCd -7.5376 -8.8781 3.7365\nCd 3.7525 -7.4969 3.8239\nCd -14.9349 4.7433 3.8660\nCd -3.6448 6.1246 3.9534\nCd 7.6453 7.5058 4.0408\nCd -3.6909 -13.5766 4.0424\nCd 7.5992 -12.1954 4.1298\nCd -11.0883 0.0448 4.1719\nCd 0.2019 1.4260 4.2593\nCd 11.4920 2.8073 4.3467\nCd -7.2416 -4.6537 4.4778\nCd 4.0485 -3.2725 4.5652\nCd 15.3386 -1.8912 4.6526\nCd -3.3488 10.3490 4.6947\nCd 7.9413 11.7302 4.7821\nCd -3.3949 -9.3522 4.7838\nCd 7.8952 -7.9710 4.8712\nCd -10.7923 4.2693 4.9133\nCd 0.4979 5.6505 5.0006\nCd 11.7880 7.0317 5.0880\nCd 0.4517 -14.0507 5.0897\nCd -6.9456 -0.4292 5.2192\nCd 4.3445 0.9520 5.3066\nCd -3.0528 14.5735 5.4361\nCd -3.0989 -5.1277 5.5251\nCd 8.1912 -3.7465 5.6125\nCd -10.4963 8.4937 5.6546\nCd 0.7939 9.8750 5.7420\nCd -10.5424 -11.2075 5.7437\nCd 0.7477 -9.8262 5.8310\nCd 12.0379 -8.4450 5.9184\nCd -6.6496 3.7952 5.9605\nCd 4.6405 5.1764 6.0479\nCd 4.5944 -14.5248 6.1370\nCd -14.0931 -2.2845 6.1791\nCd -2.8029 -0.9033 6.2665\nCd 8.4872 0.4779 6.3538\nCd 1.0899 14.0994 6.4833\nCd -10.2464 -6.9830 6.4850\nCd 1.0437 -5.6018 6.5724\nCd 12.3339 -4.2206 6.6598\nCd -6.3536 8.0197 6.7019\nCd 4.9365 9.4009 6.7892\nCd -6.3997 -11.6815 6.7909\nCd 4.8904 -10.3003 6.8783\nCd -13.7971 1.9399 6.9204\nCd -2.5069 3.3212 7.0078\nCd 8.7832 4.7024 7.0952\nCd -9.9504 -2.7586 7.2263\nCd 1.3397 -1.3773 7.3137\nCd 12.6299 0.0039 7.4011\nCd -6.0576 12.2441 7.4432\nCd 5.2325 13.6253 7.5306\nCd -6.1037 -7.4571 7.5323\nCd 5.1864 -6.0758 7.6196\nCd -2.2109 7.5456 7.7491\nCd 9.0792 8.9268 7.8365\nCd -2.2571 -12.1556 7.8382\nCd 9.0331 -10.7744 7.9256\nCd -9.6544 1.4659 7.9677\nCd 1.6357 2.8471 8.0551\nCd 12.9259 4.2283 8.1424\nCd -5.8077 -3.2326 8.2736\nCd 5.4824 -1.8514 8.3610\nCd -1.9149 11.7701 8.4905\nCd -1.9611 -7.9311 8.5795\nCd 9.3291 -6.5499 8.6669\nCd -9.3584 5.6903 8.7090\nCd 1.9317 7.0716 8.7964\nCd 1.8856 -12.6296 8.8855\nCd -5.5117 0.9918 9.0149\nCd 5.7784 2.3731 9.1023\nCd -1.6651 -3.7067 9.3209\nCd 9.6251 -2.3254 9.4082\nCd -9.0624 9.9148 9.4504\nCd 2.2277 11.2960 9.5377\nCd -9.1085 -9.7864 9.5394\nCd 2.1816 -8.4052 9.6268\nCd -5.2157 5.2163 9.7563\nCd 6.0744 6.5975 9.8437\nCd -12.6592 -0.8634 9.9748\nCd -1.3691 0.5178 10.0622\nCd 9.9211 1.8990 10.1496\nCd -8.8125 -5.5620 10.2808\nCd 2.4776 -4.1807 10.3681\nCd -4.9197 9.4407 10.4976\nCd 6.3704 10.8220 10.5850\nCd -4.9659 -10.2605 10.5867\nCd 6.3243 -8.8792 10.6741\nCd -1.0731 4.7422 10.8035\nCd 10.2171 6.1235 10.8909\nCd -8.5165 -1.3375 11.0221\nCd 2.7736 0.0437 11.1095\nCd -4.6698 -6.0360 11.3280\nCd 6.6203 -4.6548 11.4154\nCd -0.7771 8.9667 11.5449\nCd -0.8232 -10.7345 11.6339\nCd -8.2205 2.8870 11.7634\nCd 3.0696 4.2682 11.8508\nCd -4.3738 -1.8116 12.0694\nCd 6.9163 -0.4303 12.1567\nCd -0.5272 -6.5101 12.3753\nCd -7.9245 7.1114 12.5048\nCd 3.3656 8.4926 12.5922\nCd -4.0778 2.4129 12.8107\nCd 7.2123 3.7941 12.8981\nCd -0.2312 -2.2856 13.1166\nCd 3.6155 -6.9841 13.4225\nCd -3.7818 6.6374 13.5520\nCd 0.0648 1.9388 13.8580\nCd -7.3786 -4.1409 14.0765\nCd 3.9115 -2.7597 14.1639\nCd 0.3608 6.1633 14.5993\nCd -7.0826 0.0836 14.8178\nCd 4.2075 1.4648 14.9052\nCd -3.2360 -4.6149 15.1238\nCd -2.9400 -0.3905 15.8651\nSe 2.9400 0.3905 -15.8651\nSe 3.2360 4.6149 -15.1238\nSe -4.2075 -1.4648 -14.9052\nSe 7.0826 -0.0836 -14.8178\nSe -0.3608 -6.1633 -14.5993\nSe -3.9115 2.7597 -14.1639\nSe 7.3786 4.1409 -14.0765\nSe -0.0648 -1.9388 -13.8580\nSe 3.7818 -6.6374 -13.5520\nSe -3.6155 6.9841 -13.4225\nSe 0.2312 2.2856 -13.1166\nSe -7.2123 -3.7941 -12.8981\nSe 4.0778 -2.4129 -12.8107\nSe -3.3656 -8.4926 -12.5922\nSe 7.9245 -7.1114 -12.5048\nSe 0.5272 6.5101 -12.3753\nSe -6.9163 0.4303 -12.1567\nSe 4.3738 1.8116 -12.0694\nSe -3.0696 -4.2682 -11.8508\nSe 8.2205 -2.8870 -11.7634\nSe 0.8232 10.7345 -11.6339\nSe 0.7771 -8.9667 -11.5449\nSe -6.6203 4.6548 -11.4154\nSe 4.6698 6.0360 -11.3280\nSe -2.7736 -0.0437 -11.1095\nSe 8.5165 1.3375 -11.0221\nSe -10.2171 -6.1235 -10.8909\nSe 1.0731 -4.7422 -10.8035\nSe -6.3243 8.8792 -10.6741\nSe 4.9659 10.2605 -10.5867\nSe -6.3704 -10.8220 -10.5850\nSe 4.9197 -9.4407 -10.4976\nSe -2.4776 4.1807 -10.3681\nSe 8.8125 5.5620 -10.2808\nSe -9.9211 -1.8990 -10.1496\nSe 1.3691 -0.5178 -10.0622\nSe 12.6592 0.8634 -9.9748\nSe -6.0744 -6.5975 -9.8437\nSe 5.2157 -5.2163 -9.7563\nSe -2.1816 8.4052 -9.6268\nSe 9.1085 9.7864 -9.5394\nSe -2.2277 -11.2960 -9.5377\nSe 9.0624 -9.9148 -9.4504\nSe -9.6251 2.3254 -9.4082\nSe 1.6651 3.7067 -9.3209\nSe -5.7784 -2.3731 -9.1023\nSe 5.5117 -0.9918 -9.0149\nSe -1.8856 12.6296 -8.8855\nSe -1.9317 -7.0716 -8.7964\nSe 9.3584 -5.6903 -8.7090\nSe -9.3291 6.5499 -8.6669\nSe 1.9611 7.9311 -8.5795\nSe 1.9149 -11.7701 -8.4905\nSe -5.4824 1.8514 -8.3610\nSe 5.8077 3.2326 -8.2736\nSe -12.9259 -4.2283 -8.1424\nSe -1.6357 -2.8471 -8.0551\nSe 9.6544 -1.4659 -7.9677\nSe -9.0331 10.7744 -7.9256\nSe 2.2571 12.1556 -7.8382\nSe -9.0792 -8.9268 -7.8365\nSe 2.2109 -7.5456 -7.7491\nSe -5.1864 6.0758 -7.6196\nSe 6.1037 7.4571 -7.5323\nSe -5.2325 -13.6253 -7.5306\nSe 6.0576 -12.2441 -7.4432\nSe -12.6299 -0.0039 -7.4011\nSe -1.3397 1.3773 -7.3137\nSe 9.9504 2.7586 -7.2263\nSe -8.7832 -4.7024 -7.0952\nSe 2.5069 -3.3212 -7.0078\nSe 13.7971 -1.9399 -6.9204\nSe -4.8904 10.3003 -6.8783\nSe 6.3997 11.6815 -6.7909\nSe -4.9365 -9.4009 -6.7892\nSe 6.3536 -8.0197 -6.7019\nSe -12.3339 4.2206 -6.6598\nSe -1.0437 5.6018 -6.5724\nSe 10.2464 6.9830 -6.4850\nSe -1.0899 -14.0994 -6.4833\nSe -8.4872 -0.4779 -6.3538\nSe 2.8029 0.9033 -6.2665\nSe 14.0931 2.2845 -6.1791\nSe -4.5944 14.5248 -6.1370\nSe -4.6405 -5.1764 -6.0479\nSe 6.6496 -3.7952 -5.9605\nSe -12.0379 8.4450 -5.9184\nSe -0.7477 9.8262 -5.8310\nSe 10.5424 11.2075 -5.7437\nSe -0.7939 -9.8750 -5.7420\nSe 10.4963 -8.4937 -5.6546\nSe -8.1912 3.7465 -5.6125\nSe 3.0989 5.1277 -5.5251\nSe 3.0528 -14.5735 -5.4361\nSe -4.3445 -0.9520 -5.3066\nSe 6.9456 0.4292 -5.2192\nSe -0.4517 14.0507 -5.0897\nSe -11.7880 -7.0317 -5.0880\nSe -0.4979 -5.6505 -5.0006\nSe 10.7923 -4.2693 -4.9133\nSe -7.8952 7.9710 -4.8712\nSe 3.3949 9.3522 -4.7838\nSe -7.9413 -11.7302 -4.7821\nSe 3.3488 -10.3490 -4.6947\nSe -15.3386 1.8912 -4.6526\nSe -4.0485 3.2725 -4.5652\nSe 7.2416 4.6537 -4.4778\nSe -11.4920 -2.8073 -4.3467\nSe -0.2019 -1.4260 -4.2593\nSe 11.0883 -0.0448 -4.1719\nSe -7.5992 12.1954 -4.1298\nSe 3.6909 13.5766 -4.0424\nSe -7.6453 -7.5058 -4.0408\nSe 3.6448 -6.1246 -3.9534\nSe 14.9349 -4.7433 -3.8660\nSe -3.7525 7.4969 -3.8239\nSe 7.5376 8.8781 -3.7365\nSe -3.7986 -12.2043 -3.7348\nSe 7.4915 -10.8231 -3.6474\nSe -11.1960 1.4172 -3.6053\nSe 0.0942 2.7984 -3.5180\nSe 11.3843 4.1796 -3.4306\nSe -7.3493 -3.2813 -3.2994\nSe 3.9408 -1.9001 -3.2120\nSe 15.2309 -0.5189 -3.1247\nSe -3.4565 11.7214 -3.0825\nSe 7.8336 13.1026 -2.9952\nSe -3.5026 -7.9798 -2.9935\nSe 7.7875 -6.5986 -2.9061\nSe -10.9000 5.6416 -2.8640\nSe 0.3902 7.0229 -2.7766\nSe 11.6803 8.4041 -2.6892\nSe 0.3440 -12.6783 -2.6876\nSe 11.6342 -11.2971 -2.6002\nSe -7.0533 0.9431 -2.5581\nSe 4.2368 2.3244 -2.4707\nSe 15.5269 3.7056 -2.3833\nSe -3.1605 15.9458 -2.3412\nSe -14.4968 -5.1366 -2.3395\nSe -3.2066 -3.7554 -2.2522\nSe 8.0835 -2.3742 -2.1648\nSe -10.6040 9.8661 -2.1227\nSe 0.6862 11.2473 -2.0353\nSe -10.6501 -9.8351 -2.0336\nSe 0.6400 -8.4539 -1.9462\nSe 11.9302 -7.0727 -1.8588\nSe -6.7573 5.1676 -1.8167\nSe 4.5328 6.5488 -1.7294\nSe -6.8034 -14.5336 -1.7277\nSe 4.4867 -13.1524 -1.6403\nSe -14.2008 -0.9122 -1.5982\nSe -2.9106 0.4691 -1.5108\nSe 8.3795 1.8503 -1.4234\nSe 0.9822 15.4718 -1.2939\nSe -10.3541 -5.6107 -1.2923\nSe 0.9360 -4.2294 -1.2049\nSe 12.2262 -2.8482 -1.1175\nSe -6.4613 9.3920 -1.0754\nSe 4.8288 10.7733 -0.9880\nSe -6.5074 -10.3092 -0.9863\nSe 4.7827 -8.9279 -0.8990\nSe -13.9048 3.3123 -0.8569\nSe -2.6146 4.6935 -0.7695\nSe 8.6755 6.0748 -0.6821\nSe -2.6608 -15.0077 -0.6804\nSe 8.6294 -13.6264 -0.5930\nSe -10.0581 -1.3862 -0.5509\nSe 1.2320 -0.0050 -0.4635\nSe 12.5222 1.3762 -0.3762\nSe -6.1653 13.6165 -0.3341\nSe 5.1248 14.9977 -0.2467\nSe -6.2114 -6.0847 -0.2450\nSe 5.0787 -4.7035 -0.1576\nSe -13.6088 7.5368 -0.1155\nSe -2.3186 8.9180 -0.0281\nSe 8.9715 10.2992 0.0592\nSe -2.3648 -10.7832 0.0609\nSe 8.9254 -9.4020 0.1483\nSe -9.7621 2.8382 0.1904\nSe 1.5280 4.2195 0.2778\nSe 12.8182 5.6007 0.3652\nSe 1.4819 -15.4817 0.3669\nSe -5.9154 -1.8603 0.4963\nSe 5.3747 -0.4790 0.5837\nSe -2.0226 13.1424 0.7132\nSe -13.3589 -7.9400 0.7149\nSe -2.0688 -6.5588 0.8023\nSe 9.2214 -5.1775 0.8896\nSe -9.4661 7.0627 0.9317\nSe 1.8240 8.4439 1.0191\nSe -9.5122 -12.6385 1.0208\nSe 13.1142 9.8251 1.1065\nSe 1.7779 -11.2573 1.1082\nSe 13.0680 -9.8760 1.1956\nSe -5.6194 2.3642 1.2377\nSe 5.6707 3.7454 1.3251\nSe -13.0629 -3.7155 1.4562\nSe -1.7728 -2.3343 1.5436\nSe 9.5174 -0.9531 1.6310\nSe -9.1701 11.2872 1.6731\nSe 2.1200 12.6684 1.7605\nSe -9.2162 -8.4140 1.7621\nSe 2.0739 -7.0328 1.8495\nSe 13.3640 -5.6516 1.9369\nSe -5.3234 6.5886 1.9790\nSe 5.9667 7.9699 2.0664\nSe -5.3696 -13.1126 2.0681\nSe 5.9206 -11.7313 2.1555\nSe -12.7669 0.5089 2.1976\nSe -1.4768 1.8901 2.2849\nSe 9.8134 3.2714 2.3723\nSe -8.9202 -4.1896 2.5035\nSe 2.3699 -2.8084 2.5909\nSe 13.6600 -1.4271 2.6783\nSe -5.0274 10.8131 2.7204\nSe 6.2627 12.1943 2.8077\nSe -5.0736 -8.8881 2.8094\nSe 6.2166 -7.5069 2.8968\nSe -12.4709 4.7334 2.9389\nSe -1.1808 6.1146 3.0263\nSe 10.1094 7.4958 3.1137\nSe -1.2269 -13.5866 3.1153\nSe 10.0632 -12.2054 3.2027\nSe -8.6242 0.0349 3.2448\nSe 2.6659 1.4161 3.3322\nSe 13.9560 2.7973 3.4196\nSe -4.7314 15.0376 3.4617\nSe -4.7775 -4.6636 3.5508\nSe 6.5126 -3.2824 3.6381\nSe -12.1749 8.9578 3.6802\nSe -0.8848 10.3390 3.7676\nSe 10.4054 11.7203 3.8550\nSe -0.9309 -9.3622 3.8567\nSe 10.3592 -7.9809 3.9441\nSe -8.3282 4.2593 3.9862\nSe 2.9619 5.6405 4.0735\nSe 14.2520 7.0218 4.1609\nSe 2.9158 -14.0607 4.1626\nSe -15.7717 -1.8204 4.2047\nSe -4.4815 -0.4392 4.2921\nSe 6.8086 0.9420 4.3795\nSe -0.5888 14.5635 4.5090\nSe -11.9250 -6.5189 4.5106\nSe -0.6349 -5.1377 4.5980\nSe 10.6552 -3.7565 4.6854\nSe -8.0322 8.4838 4.7275\nSe 3.2579 9.8650 4.8149\nSe -8.0783 -11.2174 4.8166\nSe 3.2118 -9.8362 4.9039\nSe -15.4757 2.4040 4.9460\nSe -4.1855 3.7853 5.0334\nSe 7.1046 5.1665 5.1208\nSe -11.6290 -2.2945 5.2520\nSe -0.3389 -0.9132 5.3394\nSe 10.9513 0.4680 5.4267\nSe -7.7362 12.7082 5.4688\nSe 3.5539 14.0894 5.5562\nSe -7.7823 -6.9930 5.5579\nSe 3.5078 -5.6118 5.6453\nSe 14.7979 -4.2305 5.7327\nSe -3.8895 8.0097 5.7748\nSe 7.4006 9.3909 5.8622\nSe -3.9357 -11.6915 5.8638\nSe 7.3545 -10.3103 5.9512\nSe -11.3330 1.9300 5.9933\nSe -0.0429 3.3112 6.0807\nSe 11.2473 4.6924 6.1681\nSe -7.4863 -2.7685 6.2992\nSe 3.8038 -1.3873 6.3866\nSe 15.0939 -0.0061 6.4740\nSe -3.5935 12.2342 6.5161\nSe -3.6397 -7.4670 6.6052\nSe 7.6505 -6.0858 6.6926\nSe -11.0370 6.1544 6.7347\nSe 0.2531 7.5357 6.8220\nSe 11.5433 8.9169 6.9094\nSe 0.2070 -12.1655 6.9111\nSe -7.1903 1.4559 7.0406\nSe 4.0998 2.8372 7.1280\nSe -3.3437 -3.2426 7.3465\nSe 7.9465 -1.8614 7.4339\nSe 0.5491 11.7601 7.5634\nSe -10.7871 -9.3223 7.5651\nSe 0.5030 -7.9411 7.6524\nSe 11.7931 -6.5599 7.7398\nSe -6.8943 5.6804 7.7819\nSe 4.3958 7.0616 7.8693\nSe 4.3497 -12.6396 7.9584\nSe -14.3378 -0.3994 8.0005\nSe -3.0477 0.9819 8.0878\nSe 8.2425 2.3631 8.1752\nSe -10.4911 -5.0979 8.3064\nSe 0.7990 -3.7166 8.3938\nSe 12.0891 -2.3354 8.4812\nSe -6.5983 9.9048 8.5233\nSe 4.6918 11.2861 8.6106\nSe -6.6445 -9.7964 8.6123\nSe 4.6457 -8.4151 8.6997\nSe -2.7517 5.2063 8.8292\nSe 8.5385 6.5876 8.9166\nSe -10.1951 -0.8734 9.0477\nSe 1.0950 0.5078 9.1351\nSe 12.3851 1.8890 9.2225\nSe -6.3485 -5.5719 9.3537\nSe 4.9417 -4.1907 9.4410\nSe -2.4557 9.4308 9.5705\nSe -2.5018 -10.2704 9.6596\nSe 8.7883 -8.8892 9.7470\nSe -9.8991 3.3510 9.7891\nSe 1.3910 4.7323 9.8765\nSe -6.0525 -1.3475 10.0950\nSe 5.2377 0.0338 10.1824\nSe -2.2058 -6.0460 10.4009\nSe 9.0843 -4.6647 10.4883\nSe -9.6031 7.5755 10.5304\nSe 1.6870 8.9567 10.6178\nSe 1.6409 -10.7445 10.7068\nSe -5.7565 2.8770 10.8363\nSe 5.5337 4.2582 10.9237\nSe -1.9098 -1.8215 11.1423\nSe 9.3803 -0.4403 11.2296\nSe 1.9369 -6.5200 11.4482\nSe -5.4604 7.1014 11.5777\nSe 5.8297 8.4827 11.6651\nSe -1.6138 2.4029 11.8836\nSe 9.6763 3.7842 11.9710\nSe -9.0572 -3.6768 12.1021\nSe 2.2329 -2.2956 12.1895\nSe -5.2106 -8.3753 12.4081\nSe 6.0796 -6.9941 12.4955\nSe -1.3178 6.6274 12.6249\nSe -8.7612 0.5477 12.8435\nSe 2.5289 1.9289 12.9309\nSe -4.9146 -4.1508 13.1494\nSe 6.3756 -2.7696 13.2368\nSe -1.0679 -8.8494 13.4553\nSe 2.8249 6.1533 13.6722\nSe -4.6186 0.0736 13.8908\nSe 6.6716 1.4548 13.9781\nSe -0.7719 -4.6249 14.1967\nSe -4.3226 4.2981 14.6321\nSe -0.4759 -0.4004 14.9380\nSe 3.3708 -5.0990 15.2439\nSe -0.1799 3.8240 15.6794\nSe 3.6668 -0.8745 15.9853\n" }, { "name": "CdSe-QD-C.xyz", "format": "xyz", "unit": "angstrom", "text": "1026\nModel zinc-blende CdSe nanocrystal CdSe-QD-C (spherical cut, no ligands), angstrom\nCd 3.4442 -4.5926 -17.8874\nCd -0.7707 -3.9752 -17.3075\nCd 6.2088 -1.3849 -17.1454\nCd -4.9857 -3.3578 -16.7277\nCd 1.9938 -0.7674 -16.5655\nCd 8.9733 1.8229 -16.4034\nCd -9.2006 -2.7404 -16.1478\nCd -2.2211 -0.1500 -15.9857\nCd 4.7584 2.4403 -15.8235\nCd -6.4361 0.4674 -15.4058\nCd 0.5434 3.0578 -15.2437\nCd 3.3136 -7.9744 -15.2360\nCd 7.5229 5.6481 -15.0815\nCd -10.6510 1.0849 -14.8260\nCd -3.6715 3.6752 -14.6638\nCd -0.9014 -7.3570 -14.6561\nCd 3.3080 6.2656 -14.5016\nCd 6.0781 -4.7666 -14.4940\nCd -7.8865 4.2926 -14.0840\nCd -5.1163 -6.7395 -14.0763\nCd -0.9070 6.8830 -13.9218\nCd 1.8632 -4.1492 -13.9141\nCd 6.0725 9.4733 -13.7596\nCd 8.8427 -1.5588 -13.7519\nCd -12.1014 4.9101 -13.5041\nCd -9.3312 -6.1221 -13.4964\nCd -5.1219 7.5004 -13.3419\nCd -2.3517 -3.5317 -13.3343\nCd 1.8576 10.0908 -13.1798\nCd 4.6278 -0.9414 -13.1721\nCd 11.6072 1.6490 -13.0099\nCd -9.3368 8.1178 -12.7621\nCd -6.5667 -2.9143 -12.7544\nCd -2.3574 10.7082 -12.5999\nCd 0.4128 -0.3240 -12.5922\nCd 3.1830 -11.3561 -12.5846\nCd 4.6221 13.2985 -12.4378\nCd 7.3923 2.2664 -12.4301\nCd 10.1625 -8.7658 -12.4224\nCd -10.7816 -2.2969 -12.1746\nCd -6.5723 11.3256 -12.0201\nCd -3.8021 0.2935 -12.0124\nCd -1.0320 -10.7387 -12.0047\nCd 0.4072 13.9160 -11.8579\nCd 3.1774 2.8838 -11.8502\nCd 5.9475 -8.1483 -11.8425\nCd 10.1569 5.4742 -11.6881\nCd 12.9270 -5.5580 -11.6804\nCd -8.0171 0.9109 -11.4325\nCd -5.2469 -10.1213 -11.4249\nCd -3.8077 14.5334 -11.2781\nCd -1.0376 3.5012 -11.2704\nCd 1.7326 -7.5309 -11.2627\nCd 5.9419 6.0916 -11.1082\nCd 8.7121 -4.9406 -11.1005\nCd -12.2320 1.5283 -10.8527\nCd -9.4619 -9.5038 -10.8450\nCd -5.2525 4.1187 -10.6905\nCd -2.4824 -6.9135 -10.6828\nCd 1.7270 6.7090 -10.5284\nCd 4.4971 -4.3231 -10.5207\nCd 8.7065 9.2994 -10.3662\nCd 11.4766 -1.7328 -10.3585\nCd -9.4675 4.7361 -10.1107\nCd -6.6973 -6.2961 -10.1030\nCd -2.4880 7.3265 -9.9485\nCd 0.2822 -3.7057 -9.9408\nCd 3.0523 -14.7379 -9.9331\nCd 4.4915 9.9168 -9.7864\nCd 7.2617 -1.1153 -9.7787\nCd 10.0318 -12.1475 -9.7710\nCd 14.2412 1.4750 -9.6165\nCd -13.6824 5.3535 -9.5308\nCd -10.9123 -5.6786 -9.5231\nCd -6.7029 7.9439 -9.3687\nCd -3.9328 -3.0883 -9.3610\nCd -1.1626 -14.1204 -9.3533\nCd 0.2766 10.5342 -9.2065\nCd 3.0467 -0.4979 -9.1988\nCd 5.8169 -11.5301 -9.1911\nCd 7.2561 13.1246 -9.0443\nCd 10.0262 2.0924 -9.0367\nCd 12.7964 -8.9397 -9.0290\nCd -15.1272 -5.0612 -8.9433\nCd -10.9179 8.5613 -8.7888\nCd -8.1477 -2.4708 -8.7811\nCd -5.3775 -13.5030 -8.7734\nCd -3.9384 11.1517 -8.6267\nCd -1.1682 0.1195 -8.6190\nCd 1.6020 -10.9126 -8.6113\nCd 3.0411 13.7420 -8.4645\nCd 5.8113 2.7099 -8.4568\nCd 8.5815 -8.3223 -8.4491\nCd 12.7908 5.3002 -8.2946\nCd 15.5610 -5.7319 -8.2870\nCd -12.3626 -1.8534 -8.2013\nCd -9.5925 -12.8856 -8.1936\nCd -8.1533 11.7691 -8.0468\nCd -5.3831 0.7369 -8.0391\nCd -2.6130 -10.2952 -8.0314\nCd -1.1738 14.3595 -7.8846\nCd 1.5963 3.3273 -7.8770\nCd 4.3665 -7.7049 -7.8693\nCd 8.5758 5.9176 -7.7148\nCd 11.3460 -5.1145 -7.7071\nCd -16.5776 -1.2360 -7.6214\nCd -9.5981 1.3544 -7.4593\nCd -6.8279 -9.6778 -7.4516\nCd -5.3888 14.9769 -7.3048\nCd -2.6186 3.9447 -7.2971\nCd 0.1516 -7.0874 -7.2894\nCd 4.3609 6.5351 -7.1349\nCd 7.1311 -4.4971 -7.1273\nCd 11.3404 9.1254 -6.9728\nCd 14.1106 -1.9067 -6.9651\nCd -13.8130 1.9718 -6.8794\nCd -11.0429 -9.0604 -6.8717\nCd -6.8335 4.5622 -6.7173\nCd -4.0634 -6.4700 -6.7096\nCd -1.2932 -17.5022 -6.7019\nCd 0.1460 7.1525 -6.5551\nCd 2.9161 -3.8797 -6.5474\nCd 5.6863 -14.9118 -6.5397\nCd 7.1255 9.7429 -6.3929\nCd 9.8956 -1.2893 -6.3852\nCd 12.6658 -12.3215 -6.3776\nCd -15.2578 -8.4429 -6.2919\nCd 16.8751 1.3010 -6.2231\nCd -11.0485 5.1796 -6.1374\nCd -8.2783 -5.8526 -6.1297\nCd -5.5082 -16.8847 -6.1220\nCd -4.0690 7.7699 -5.9752\nCd -1.2988 -3.2622 -5.9676\nCd 1.4713 -14.2944 -5.9599\nCd 2.9105 10.3603 -5.8131\nCd 5.6807 -0.6719 -5.8054\nCd 8.4508 -11.7040 -5.7977\nCd 9.8900 12.9506 -5.6509\nCd 12.6602 1.9185 -5.6432\nCd 15.4303 -9.1137 -5.6355\nCd -15.2634 5.7970 -5.5576\nCd -12.4933 -5.2351 -5.5499\nCd -8.2839 8.3874 -5.3954\nCd -5.5138 -2.6448 -5.3877\nCd -2.7436 -13.6770 -5.3800\nCd -1.3044 10.9777 -5.2332\nCd 1.4657 -0.0544 -5.2255\nCd 4.2359 -11.0866 -5.2179\nCd 5.6751 13.5681 -5.0711\nCd 8.4452 2.5359 -5.0634\nCd 11.2154 -8.4963 -5.0557\nCd -16.7082 -4.6177 -4.9700\nCd 15.4247 5.1263 -4.9012\nCd -12.4989 9.0048 -4.8155\nCd -9.7287 -2.0274 -4.8079\nCd -6.9586 -13.0595 -4.8002\nCd -5.5194 11.5951 -4.6534\nCd -2.7492 0.5630 -4.6457\nCd 0.0209 -10.4692 -4.6380\nCd 1.4601 14.1855 -4.4912\nCd 4.2303 3.1533 -4.4835\nCd 7.0004 -7.8788 -4.4758\nCd 11.2098 5.7437 -4.3214\nCd 13.9799 -5.2885 -4.3137\nCd -13.9437 -1.4099 -4.2280\nCd -11.1735 -12.4421 -4.2203\nCd -9.7343 12.2126 -4.0735\nCd -6.9642 1.1804 -4.0658\nCd -4.1940 -9.8517 -4.0582\nCd -2.7548 14.8029 -3.9114\nCd 0.0153 3.7708 -3.9037\nCd 2.7855 -7.2614 -3.8960\nCd 4.2247 17.3933 -3.7492\nCd 6.9948 6.3611 -3.7415\nCd 9.7650 -4.6710 -3.7338\nCd -18.1586 -0.7925 -3.6482\nCd 13.9743 8.9515 -3.5793\nCd 16.7445 -2.0807 -3.5717\nCd -11.1791 1.7978 -3.4860\nCd -8.4089 -9.2343 -3.4783\nCd -6.9698 15.4204 -3.3315\nCd -4.1996 4.3882 -3.3238\nCd -1.4294 -6.6440 -3.3161\nCd 1.3407 -17.6761 -3.3085\nCd 0.0097 18.0107 -3.1693\nCd 2.7799 6.9785 -3.1617\nCd 5.5500 -4.0536 -3.1540\nCd 8.3202 -15.0858 -3.1463\nCd 9.7594 9.5689 -2.9995\nCd 12.5295 -1.4633 -2.9918\nCd -15.3941 2.4153 -2.9061\nCd -12.6239 -8.6169 -2.8985\nCd -8.4146 5.0056 -2.7440\nCd -5.6444 -6.0265 -2.7363\nCd -2.8742 -17.0587 -2.7286\nCd -1.4351 7.5960 -2.5818\nCd 1.3351 -3.4362 -2.5741\nCd 4.1053 -14.4683 -2.5664\nCd 5.5444 10.1863 -2.4196\nCd 8.3146 -0.8458 -2.4120\nCd 11.0848 -11.8780 -2.4043\nCd -16.8388 -7.9995 -2.3186\nCd 12.5239 12.7767 -2.2575\nCd 15.2941 1.7445 -2.2498\nCd -12.6295 5.6231 -2.1641\nCd -9.8593 -5.4091 -2.1564\nCd -7.0892 -16.4413 -2.1488\nCd -5.6500 8.2134 -2.0020\nCd -2.8798 -2.8188 -1.9943\nCd -0.1097 -13.8509 -1.9866\nCd 1.3295 10.8038 -1.8398\nCd 4.0997 -0.2284 -1.8321\nCd 6.8698 -11.2606 -1.8244\nCd 8.3090 13.3941 -1.6776\nCd 11.0792 2.3620 -1.6699\nCd 13.8493 -8.6702 -1.6623\nCd -16.8444 6.2405 -1.5843\nCd -14.0743 -4.7917 -1.5766\nCd 18.0587 4.9523 -1.5078\nCd -9.8649 8.8308 -1.4221\nCd -7.0948 -2.2013 -1.4144\nCd -4.3246 -13.2335 -1.4067\nCd -2.8854 11.4212 -1.2599\nCd -0.1153 0.3890 -1.2523\nCd 2.6549 -10.6431 -1.2446\nCd 4.0940 14.0115 -1.0978\nCd 6.8642 2.9794 -1.0901\nCd 9.6344 -8.0528 -1.0824\nCd -18.2892 -4.1742 -0.9967\nCd 13.8437 5.5697 -0.9279\nCd 16.6139 -5.4624 -0.9203\nCd -14.0799 9.4483 -0.8423\nCd -11.3097 -1.5839 -0.8346\nCd -8.5396 -12.6161 -0.8269\nCd -7.1004 12.0386 -0.6801\nCd -4.3302 1.0065 -0.6724\nCd -1.5601 -10.0257 -0.6647\nCd -0.1209 14.6290 -0.5179\nCd 2.6493 3.5968 -0.5102\nCd 5.4194 -7.4354 -0.5026\nCd 6.8586 17.2193 -0.3558\nCd 9.6288 6.1872 -0.3481\nCd 12.3989 -4.8450 -0.3404\nCd -15.5247 -0.9665 -0.2547\nCd -12.7545 -11.9986 -0.2470\nCd 16.6083 8.7775 -0.1859\nCd -11.3153 12.6560 -0.1002\nCd -8.5452 1.6239 -0.0926\nCd -5.7750 -9.4083 -0.0849\nCd -4.3358 15.2464 0.0619\nCd -1.5657 4.2142 0.0696\nCd 1.2045 -6.8179 0.0773\nCd 3.9746 -17.8501 0.0850\nCd 2.6437 17.8368 0.2241\nCd 5.4138 6.8046 0.2318\nCd 8.1840 -4.2276 0.2394\nCd 10.9541 -15.2597 0.2471\nCd 12.3933 9.3949 0.3939\nCd 15.1635 -1.6372 0.4016\nCd -12.7601 2.2413 0.4873\nCd -9.9900 -8.7908 0.4950\nCd -8.5508 15.8638 0.6418\nCd -5.7806 4.8317 0.6494\nCd -3.0105 -6.2005 0.6571\nCd -0.2403 -17.2327 0.6648\nCd -1.5713 18.4542 0.8039\nCd 1.1989 7.4220 0.8116\nCd 3.9690 -3.6101 0.8193\nCd 6.7392 -14.6423 0.8270\nCd 8.1784 10.0124 0.9738\nCd 10.9485 -1.0198 0.9815\nCd 13.7187 -12.0519 0.9891\nCd -16.9751 2.8587 1.0671\nCd -14.2049 -8.1734 1.0748\nCd 17.9280 1.5706 1.1436\nCd -9.9956 5.4491 1.2293\nCd -7.2254 -5.5831 1.2370\nCd -4.4552 -16.6152 1.2447\nCd -3.0161 8.0394 1.3915\nCd -0.2459 -2.9927 1.3991\nCd 2.5243 -14.0249 1.4068\nCd 3.9634 10.6298 1.5536\nCd 6.7336 -0.4024 1.5613\nCd 9.5037 -11.4345 1.5690\nCd 10.9429 13.2202 1.7158\nCd 13.7131 2.1880 1.7235\nCd 16.4832 -8.8442 1.7312\nCd -14.2105 6.0665 1.8091\nCd -11.4404 -4.9656 1.8168\nCd -8.6702 -15.9978 1.8245\nCd -7.2310 8.6569 1.9713\nCd -4.4609 -2.3753 1.9790\nCd -1.6907 -13.4074 1.9867\nCd -0.2515 11.2472 2.1335\nCd 2.5186 0.2151 2.1412\nCd 5.2888 -10.8171 2.1488\nCd 6.7280 13.8376 2.2956\nCd 9.4981 2.8054 2.3033\nCd 12.2683 -8.2267 2.3110\nCd -15.6553 -4.3482 2.3967\nCd 16.4776 5.3958 2.4655\nCd -11.4460 9.2743 2.5512\nCd -8.6758 -1.7579 2.5588\nCd -5.9056 -12.7900 2.5665\nCd -4.4665 11.8647 2.7133\nCd -1.6963 0.8325 2.7210\nCd 1.0739 -10.1997 2.7287\nCd 2.5130 14.4550 2.8755\nCd 5.2832 3.4229 2.8832\nCd 8.0534 -7.6093 2.8909\nCd 12.2627 6.0132 3.0453\nCd 15.0329 -5.0190 3.0530\nCd -15.6609 9.8917 3.1310\nCd -12.8907 -1.1404 3.1387\nCd -10.1206 -12.1726 3.1464\nCd -8.6814 12.4821 3.2932\nCd -5.9112 1.4499 3.3009\nCd -3.1411 -9.5822 3.3085\nCd -1.7019 15.0724 3.4553\nCd 1.0683 4.0403 3.4630\nCd 3.8384 -6.9919 3.4707\nCd 5.2776 17.6628 3.6175\nCd 8.0477 6.6306 3.6252\nCd 10.8179 -4.4015 3.6329\nCd -17.1057 -0.5230 3.7185\nCd -14.3355 -11.5552 3.7262\nCd 15.0272 9.2210 3.7874\nCd 17.7974 -1.8112 3.7950\nCd -12.8963 13.0995 3.8730\nCd -10.1262 2.0674 3.8807\nCd -7.3560 -8.9648 3.8884\nCd -5.9169 15.6899 4.0352\nCd -3.1467 4.6577 4.0429\nCd -0.3765 -6.3744 4.0506\nCd 2.3936 -17.4066 4.0582\nCd 1.0626 18.2802 4.1974\nCd 3.8328 7.2481 4.2050\nCd 6.6030 -3.7841 4.2127\nCd 9.3731 -14.8163 4.2204\nCd 10.8123 9.8384 4.3672\nCd 13.5825 -1.1937 4.3749\nCd -14.3411 2.6848 4.4606\nCd -11.5710 -8.3474 4.4682\nCd -7.3616 5.2751 4.6227\nCd -4.5915 -5.7570 4.6304\nCd -1.8213 -16.7892 4.6381\nCd -0.3821 7.8655 4.7849\nCd 2.3880 -3.1667 4.7926\nCd 5.1582 -14.1988 4.8003\nCd 6.5974 10.4558 4.9471\nCd 9.3675 -0.5763 4.9547\nCd 12.1377 -11.6085 4.9624\nCd -15.7859 -7.7299 5.0481\nCd 16.3470 2.0140 5.1169\nCd -11.5766 5.8926 5.2026\nCd -8.8064 -5.1396 5.2103\nCd -6.0363 -16.1717 5.2179\nCd -4.5971 8.4829 5.3647\nCd -1.8269 -2.5492 5.3724\nCd 0.9432 -13.5814 5.3801\nCd 2.3824 11.0733 5.5269\nCd 5.1526 0.0411 5.5346\nCd 7.9227 -10.9910 5.5423\nCd 9.3619 13.6636 5.6891\nCd 12.1321 2.6315 5.6968\nCd 14.9022 -8.4007 5.7044\nCd -15.7915 6.5100 5.7824\nCd -13.0214 -4.5222 5.7901\nCd -8.8120 9.1004 5.9446\nCd -6.0419 -1.9318 5.9523\nCd -3.2717 -12.9640 5.9600\nCd -1.8325 11.6907 6.1068\nCd 0.9376 0.6585 6.1144\nCd 3.7078 -10.3736 6.1221\nCd 5.1470 14.2811 6.2689\nCd 7.9171 3.2489 6.2766\nCd 10.6873 -7.7833 6.2843\nCd -17.2363 -3.9047 6.3700\nCd 14.8966 5.8392 6.4388\nCd -13.0270 9.7178 6.5244\nCd -10.2568 -1.3144 6.5321\nCd -7.4866 -12.3465 6.5398\nCd -6.0475 12.3081 6.6866\nCd -3.2773 1.2760 6.6943\nCd -0.5072 -9.7562 6.7020\nCd 0.9320 14.8985 6.8488\nCd 3.7022 3.8663 6.8565\nCd 6.4723 -7.1658 6.8641\nCd 10.6817 6.4567 7.0186\nCd 13.4518 -4.5755 7.0263\nCd -14.4718 -0.6969 7.1120\nCd -11.7016 -11.7291 7.1197\nCd -10.2624 12.9256 7.2665\nCd -7.4923 1.8934 7.2741\nCd -4.7221 -9.1388 7.2818\nCd -3.2829 15.5159 7.4286\nCd -0.5128 4.4838 7.4363\nCd 2.2574 -6.5484 7.4440\nCd 6.4667 7.0741 7.5985\nCd 9.2369 -3.9581 7.6062\nCd 13.4462 9.6645 7.7606\nCd 16.2164 -1.3677 7.7683\nCd -11.7072 2.5108 7.8540\nCd -8.9370 -8.5213 7.8617\nCd -4.7277 5.1012 8.0162\nCd -1.9575 -5.9310 8.0238\nCd 0.8126 -16.9631 8.0315\nCd 2.2518 7.6915 8.1783\nCd 5.0220 -3.3406 8.1860\nCd 7.7921 -14.3728 8.1937\nCd 9.2313 10.2819 8.3405\nCd 12.0015 -0.7503 8.3482\nCd -15.9221 3.1283 8.4338\nCd -13.1520 -7.9039 8.4415\nCd -8.9426 5.7186 8.5960\nCd -6.1725 -5.3135 8.6037\nCd -3.4023 -16.3457 8.6114\nCd -1.9632 8.3090 8.7582\nCd 0.8070 -2.7232 8.7659\nCd 3.5772 -13.7554 8.7735\nCd 5.0163 10.8993 8.9203\nCd 7.7865 -0.1328 8.9280\nCd 10.5567 -11.1650 8.9357\nCd 14.7660 2.4575 9.0902\nCd -13.1576 6.3360 9.1759\nCd -10.3874 -4.6961 9.1835\nCd -6.1781 8.9264 9.3380\nCd -3.4079 -2.1058 9.3457\nCd -0.6378 -13.1379 9.3534\nCd 0.8014 11.5167 9.5002\nCd 3.5716 0.4846 9.5079\nCd 6.3417 -10.5476 9.5155\nCd 7.7809 14.1071 9.6623\nCd 10.5511 3.0749 9.6700\nCd 13.3212 -7.9572 9.6777\nCd -14.6024 -4.0787 9.7634\nCd -10.3930 9.5438 9.9179\nCd -7.6229 -1.4883 9.9256\nCd -4.8527 -12.5205 9.9332\nCd -3.4135 12.1342 10.0800\nCd -0.6434 1.1020 10.0877\nCd 2.1268 -9.9301 10.0954\nCd 3.5660 14.7245 10.2422\nCd 6.3361 3.6924 10.2499\nCd 9.1063 -7.3398 10.2576\nCd 13.3156 6.2827 10.4120\nCd -11.8378 -0.8709 10.5054\nCd -9.0677 -11.9031 10.5131\nCd -7.6285 12.7516 10.6599\nCd -4.8583 1.7194 10.6676\nCd -2.0882 -9.3127 10.6752\nCd -0.6490 15.3420 10.8220\nCd 2.1212 4.3098 10.8297\nCd 4.8913 -6.7224 10.8374\nCd 9.1007 6.9002 10.9919\nCd 11.8708 -4.1320 10.9996\nCd -9.0733 2.3369 11.2474\nCd -6.3031 -8.6953 11.2551\nCd -2.0938 4.9272 11.4096\nCd 0.6764 -6.1049 11.4173\nCd 4.8857 7.5176 11.5717\nCd 7.6559 -3.5146 11.5794\nCd 14.6354 -0.9242 11.7416\nCd -13.2882 2.9543 11.8273\nCd -10.5181 -8.0779 11.8349\nCd -6.3087 5.5447 11.9894\nCd -3.5386 -5.4875 11.9971\nCd 0.6708 8.1350 12.1516\nCd 3.4409 -2.8971 12.1593\nCd 7.6503 10.7254 12.3138\nCd 10.4204 -0.3068 12.3214\nCd -10.5237 6.1621 12.5693\nCd -7.7535 -4.8701 12.5770\nCd -3.5442 8.7524 12.7314\nCd -0.7740 -2.2797 12.7391\nCd 1.9962 -13.3119 12.7468\nCd 3.4353 11.3428 12.8936\nCd 6.2055 0.3106 12.9013\nCd 13.1850 2.9010 13.0635\nCd -11.9684 -4.2526 13.1568\nCd -7.7591 9.3699 13.3113\nCd -4.9889 -1.6623 13.3190\nCd -2.2188 -12.6945 13.3267\nCd -0.7796 11.9602 13.4735\nCd 1.9905 0.9281 13.4811\nCd 4.7607 -10.1041 13.4888\nCd 8.9700 3.5184 13.6433\nCd -9.2039 -1.0449 13.8988\nCd -2.2244 1.5455 14.0610\nCd 0.5458 -9.4867 14.0687\nCd 4.7551 4.1358 14.2232\nCd 7.5253 -6.8963 14.2308\nCd -6.4393 2.1629 14.6408\nCd -3.6692 -8.8692 14.6485\nCd 0.5402 4.7533 14.8030\nCd 3.3103 -6.2789 14.8107\nCd 7.5197 7.3436 14.9652\nCd 10.2898 -3.6885 14.9729\nCd -10.6543 2.7803 15.2207\nCd -3.6748 5.3707 15.3829\nCd -0.9046 -5.6615 15.3905\nCd 3.3047 7.9611 15.5450\nCd 6.0749 -3.0711 15.5527\nCd -7.8897 5.9881 15.9627\nCd -5.1196 -5.0440 15.9704\nCd -0.9102 8.5785 16.1249\nCd 1.8599 -2.4537 16.1326\nCd 8.8394 0.1367 16.2947\nCd -2.3550 -1.8362 16.7124\nCd 4.6245 0.7541 16.8746\nCd -6.5700 -1.2188 17.2923\nCd 0.4095 1.3715 17.4544\nCd -3.8054 1.9890 18.0343\nSe 3.8054 -1.9890 -18.0343\nSe -0.4095 -1.3715 -17.4544\nSe 6.5700 1.2188 -17.2923\nSe -4.6245 -0.7541 -16.8746\nSe 2.3550 1.8362 -16.7124\nSe -8.8394 -0.1367 -16.2947\nSe -1.8599 2.4537 -16.1326\nSe 0.9102 -8.5785 -16.1249\nSe 5.1196 5.0440 -15.9704\nSe 7.8897 -5.9881 -15.9627\nSe -6.0749 3.0711 -15.5527\nSe -3.3047 -7.9611 -15.5450\nSe 0.9046 5.6615 -15.3905\nSe 3.6748 -5.3707 -15.3829\nSe 10.6543 -2.7803 -15.2207\nSe -10.2898 3.6885 -14.9729\nSe -7.5197 -7.3436 -14.9652\nSe -3.3103 6.2789 -14.8107\nSe -0.5402 -4.7533 -14.8030\nSe 3.6692 8.8692 -14.6485\nSe 6.4393 -2.1629 -14.6408\nSe -7.5253 6.8963 -14.2308\nSe -4.7551 -4.1358 -14.2232\nSe -0.5458 9.4867 -14.0687\nSe 2.2244 -1.5455 -14.0610\nSe 9.2039 1.0449 -13.8988\nSe -8.9700 -3.5184 -13.6433\nSe -4.7607 10.1041 -13.4888\nSe -1.9905 -0.9281 -13.4811\nSe 0.7796 -11.9602 -13.4735\nSe 2.2188 12.6945 -13.3267\nSe 4.9889 1.6623 -13.3190\nSe 7.7591 -9.3699 -13.3113\nSe 11.9684 4.2526 -13.1568\nSe -13.1850 -2.9010 -13.0635\nSe -6.2055 -0.3106 -12.9013\nSe -3.4353 -11.3428 -12.8936\nSe -1.9962 13.3119 -12.7468\nSe 0.7740 2.2797 -12.7391\nSe 3.5442 -8.7524 -12.7314\nSe 7.7535 4.8701 -12.5770\nSe 10.5237 -6.1621 -12.5693\nSe -10.4204 0.3068 -12.3214\nSe -7.6503 -10.7254 -12.3138\nSe -3.4409 2.8971 -12.1593\nSe -0.6708 -8.1350 -12.1516\nSe 3.5386 5.4875 -11.9971\nSe 6.3087 -5.5447 -11.9894\nSe 10.5181 8.0779 -11.8349\nSe 13.2882 -2.9543 -11.8273\nSe -14.6354 0.9242 -11.7416\nSe -7.6559 3.5146 -11.5794\nSe -4.8857 -7.5176 -11.5717\nSe -0.6764 6.1049 -11.4173\nSe 2.0938 -4.9272 -11.4096\nSe 6.3031 8.6953 -11.2551\nSe 9.0733 -2.3369 -11.2474\nSe -11.8708 4.1320 -10.9996\nSe -9.1007 -6.9002 -10.9919\nSe -4.8913 6.7224 -10.8374\nSe -2.1212 -4.3098 -10.8297\nSe 0.6490 -15.3420 -10.8220\nSe 2.0882 9.3127 -10.6752\nSe 4.8583 -1.7194 -10.6676\nSe 7.6285 -12.7516 -10.6599\nSe 9.0677 11.9031 -10.5131\nSe 11.8378 0.8709 -10.5054\nSe -13.3156 -6.2827 -10.4120\nSe -9.1063 7.3398 -10.2576\nSe -6.3361 -3.6924 -10.2499\nSe -3.5660 -14.7245 -10.2422\nSe -2.1268 9.9301 -10.0954\nSe 0.6434 -1.1020 -10.0877\nSe 3.4135 -12.1342 -10.0800\nSe 4.8527 12.5205 -9.9332\nSe 7.6229 1.4883 -9.9256\nSe 10.3930 -9.5438 -9.9179\nSe 14.6024 4.0787 -9.7634\nSe -13.3212 7.9572 -9.6777\nSe -10.5511 -3.0749 -9.6700\nSe -7.7809 -14.1071 -9.6623\nSe -6.3417 10.5476 -9.5155\nSe -3.5716 -0.4846 -9.5079\nSe -0.8014 -11.5167 -9.5002\nSe 0.6378 13.1379 -9.3534\nSe 3.4079 2.1058 -9.3457\nSe 6.1781 -8.9264 -9.3380\nSe 10.3874 4.6961 -9.1835\nSe 13.1576 -6.3360 -9.1759\nSe -14.7660 -2.4575 -9.0902\nSe -10.5567 11.1650 -8.9357\nSe -7.7865 0.1328 -8.9280\nSe -5.0163 -10.8993 -8.9203\nSe -3.5772 13.7554 -8.7735\nSe -0.8070 2.7232 -8.7659\nSe 1.9632 -8.3090 -8.7582\nSe 3.4023 16.3457 -8.6114\nSe 6.1725 5.3135 -8.6037\nSe 8.9426 -5.7186 -8.5960\nSe 13.1520 7.9039 -8.4415\nSe 15.9221 -3.1283 -8.4338\nSe -12.0015 0.7503 -8.3482\nSe -9.2313 -10.2819 -8.3405\nSe -7.7921 14.3728 -8.1937\nSe -5.0220 3.3406 -8.1860\nSe -2.2518 -7.6915 -8.1783\nSe -0.8126 16.9631 -8.0315\nSe 1.9575 5.9310 -8.0238\nSe 4.7277 -5.1012 -8.0162\nSe 8.9370 8.5213 -7.8617\nSe 11.7072 -2.5108 -7.8540\nSe -16.2164 1.3677 -7.7683\nSe -13.4462 -9.6645 -7.7606\nSe -9.2369 3.9581 -7.6062\nSe -6.4667 -7.0741 -7.5985\nSe -2.2574 6.5484 -7.4440\nSe 0.5128 -4.4838 -7.4363\nSe 3.2829 -15.5159 -7.4286\nSe 4.7221 9.1388 -7.2818\nSe 7.4923 -1.8934 -7.2741\nSe 10.2624 -12.9256 -7.2665\nSe 11.7016 11.7291 -7.1197\nSe 14.4718 0.6969 -7.1120\nSe -13.4518 4.5755 -7.0263\nSe -10.6817 -6.4567 -7.0186\nSe -6.4723 7.1658 -6.8641\nSe -3.7022 -3.8663 -6.8565\nSe -0.9320 -14.8985 -6.8488\nSe 0.5072 9.7562 -6.7020\nSe 3.2773 -1.2760 -6.6943\nSe 6.0475 -12.3081 -6.6866\nSe 7.4866 12.3465 -6.5398\nSe 10.2568 1.3144 -6.5321\nSe 13.0270 -9.7178 -6.5244\nSe -14.8966 -5.8392 -6.4388\nSe 17.2363 3.9047 -6.3700\nSe -10.6873 7.7833 -6.2843\nSe -7.9171 -3.2489 -6.2766\nSe -5.1470 -14.2811 -6.2689\nSe -3.7078 10.3736 -6.1221\nSe -0.9376 -0.6585 -6.1144\nSe 1.8325 -11.6907 -6.1068\nSe 3.2717 12.9640 -5.9600\nSe 6.0419 1.9318 -5.9523\nSe 8.8120 -9.1004 -5.9446\nSe 13.0214 4.5222 -5.7901\nSe 15.7915 -6.5100 -5.7824\nSe -14.9022 8.4007 -5.7044\nSe -12.1321 -2.6315 -5.6968\nSe -9.3619 -13.6636 -5.6891\nSe -7.9227 10.9910 -5.5423\nSe -5.1526 -0.0411 -5.5346\nSe -2.3824 -11.0733 -5.5269\nSe -0.9432 13.5814 -5.3801\nSe 1.8269 2.5492 -5.3724\nSe 4.5971 -8.4829 -5.3647\nSe 6.0363 16.1717 -5.2179\nSe 8.8064 5.1396 -5.2103\nSe 11.5766 -5.8926 -5.2026\nSe -16.3470 -2.0140 -5.1169\nSe 15.7859 7.7299 -5.0481\nSe -12.1377 11.6085 -4.9624\nSe -9.3675 0.5763 -4.9547\nSe -6.5974 -10.4558 -4.9471\nSe -5.1582 14.1988 -4.8003\nSe -2.3880 3.1667 -4.7926\nSe 0.3821 -7.8655 -4.7849\nSe 1.8213 16.7892 -4.6381\nSe 4.5915 5.7570 -4.6304\nSe 7.3616 -5.2751 -4.6227\nSe 11.5710 8.3474 -4.4682\nSe 14.3411 -2.6848 -4.4606\nSe -13.5825 1.1937 -4.3749\nSe -10.8123 -9.8384 -4.3672\nSe -9.3731 14.8163 -4.2204\nSe -6.6030 3.7841 -4.2127\nSe -3.8328 -7.2481 -4.2050\nSe -1.0626 -18.2802 -4.1974\nSe -2.3936 17.4066 -4.0582\nSe 0.3765 6.3744 -4.0506\nSe 3.1467 -4.6577 -4.0429\nSe 5.9169 -15.6899 -4.0352\nSe 7.3560 8.9648 -3.8884\nSe 10.1262 -2.0674 -3.8807\nSe 12.8963 -13.0995 -3.8730\nSe -17.7974 1.8112 -3.7950\nSe -15.0272 -9.2210 -3.7874\nSe 14.3355 11.5552 -3.7262\nSe 17.1057 0.5230 -3.7185\nSe -10.8179 4.4015 -3.6329\nSe -8.0477 -6.6306 -3.6252\nSe -5.2776 -17.6628 -3.6175\nSe -3.8384 6.9919 -3.4707\nSe -1.0683 -4.0403 -3.4630\nSe 1.7019 -15.0724 -3.4553\nSe 3.1411 9.5822 -3.3085\nSe 5.9112 -1.4499 -3.3009\nSe 8.6814 -12.4821 -3.2932\nSe 10.1206 12.1726 -3.1464\nSe 12.8907 1.1404 -3.1387\nSe 15.6609 -9.8917 -3.1310\nSe -15.0329 5.0190 -3.0530\nSe -12.2627 -6.0132 -3.0453\nSe -8.0534 7.6093 -2.8909\nSe -5.2832 -3.4229 -2.8832\nSe -2.5130 -14.4550 -2.8755\nSe -1.0739 10.1997 -2.7287\nSe 1.6963 -0.8325 -2.7210\nSe 4.4665 -11.8647 -2.7133\nSe 5.9056 12.7900 -2.5665\nSe 8.6758 1.7579 -2.5588\nSe 11.4460 -9.2743 -2.5512\nSe -16.4776 -5.3958 -2.4655\nSe 15.6553 4.3482 -2.3967\nSe -12.2683 8.2267 -2.3110\nSe -9.4981 -2.8054 -2.3033\nSe -6.7280 -13.8376 -2.2956\nSe -5.2888 10.8171 -2.1488\nSe -2.5186 -0.2151 -2.1412\nSe 0.2515 -11.2472 -2.1335\nSe 1.6907 13.4074 -1.9867\nSe 4.4609 2.3753 -1.9790\nSe 7.2310 -8.6569 -1.9713\nSe 8.6702 15.9978 -1.8245\nSe 11.4404 4.9656 -1.8168\nSe 14.2105 -6.0665 -1.8091\nSe -16.4832 8.8442 -1.7312\nSe -13.7131 -2.1880 -1.7235\nSe -10.9429 -13.2202 -1.7158\nSe -9.5037 11.4345 -1.5690\nSe -6.7336 0.4024 -1.5613\nSe -3.9634 -10.6298 -1.5536\nSe -2.5243 14.0249 -1.4068\nSe 0.2459 2.9927 -1.3991\nSe 3.0161 -8.0394 -1.3915\nSe 4.4552 16.6152 -1.2447\nSe 7.2254 5.5831 -1.2370\nSe 9.9956 -5.4491 -1.2293\nSe -17.9280 -1.5706 -1.1436\nSe 14.2049 8.1734 -1.0748\nSe 16.9751 -2.8587 -1.0671\nSe -13.7187 12.0519 -0.9891\nSe -10.9485 1.0198 -0.9815\nSe -8.1784 -10.0124 -0.9738\nSe -6.7392 14.6423 -0.8270\nSe -3.9690 3.6101 -0.8193\nSe -1.1989 -7.4220 -0.8116\nSe 1.5713 -18.4542 -0.8039\nSe 0.2403 17.2327 -0.6648\nSe 3.0105 6.2005 -0.6571\nSe 5.7806 -4.8317 -0.6494\nSe 8.5508 -15.8638 -0.6418\nSe 9.9900 8.7908 -0.4950\nSe 12.7601 -2.2413 -0.4873\nSe -15.1635 1.6372 -0.4016\nSe -12.3933 -9.3949 -0.3939\nSe -10.9541 15.2597 -0.2471\nSe -8.1840 4.2276 -0.2394\nSe -5.4138 -6.8046 -0.2318\nSe -2.6437 -17.8368 -0.2241\nSe -3.9746 17.8501 -0.0850\nSe -1.2045 6.8179 -0.0773\nSe 1.5657 -4.2142 -0.0696\nSe 4.3358 -15.2464 -0.0619\nSe 5.7750 9.4083 0.0849\nSe 8.5452 -1.6239 0.0926\nSe 11.3153 -12.6560 0.1002\nSe -16.6083 -8.7775 0.1859\nSe 12.7545 11.9986 0.2470\nSe 15.5247 0.9665 0.2547\nSe -12.3989 4.8450 0.3404\nSe -9.6288 -6.1872 0.3481\nSe -6.8586 -17.2193 0.3558\nSe -5.4194 7.4354 0.5026\nSe -2.6493 -3.5968 0.5102\nSe 0.1209 -14.6290 0.5179\nSe 1.5601 10.0257 0.6647\nSe 4.3302 -1.0065 0.6724\nSe 7.1004 -12.0386 0.6801\nSe 8.5396 12.6161 0.8269\nSe 11.3097 1.5839 0.8346\nSe 14.0799 -9.4483 0.8423\nSe -16.6139 5.4624 0.9203\nSe -13.8437 -5.5697 0.9279\nSe 18.2892 4.1742 0.9967\nSe -9.6344 8.0528 1.0824\nSe -6.8642 -2.9794 1.0901\nSe -4.0940 -14.0115 1.0978\nSe -2.6549 10.6431 1.2446\nSe 0.1153 -0.3890 1.2523\nSe 2.8854 -11.4212 1.2599\nSe 4.3246 13.2335 1.4067\nSe 7.0948 2.2013 1.4144\nSe 9.8649 -8.8308 1.4221\nSe -18.0587 -4.9523 1.5078\nSe 14.0743 4.7917 1.5766\nSe 16.8444 -6.2405 1.5843\nSe -13.8493 8.6702 1.6623\nSe -11.0792 -2.3620 1.6699\nSe -8.3090 -13.3941 1.6776\nSe -6.8698 11.2606 1.8244\nSe -4.0997 0.2284 1.8321\nSe -1.3295 -10.8038 1.8398\nSe 0.1097 13.8509 1.9866\nSe 2.8798 2.8188 1.9943\nSe 5.6500 -8.2134 2.0020\nSe 7.0892 16.4413 2.1488\nSe 9.8593 5.4091 2.1564\nSe 12.6295 -5.6231 2.1641\nSe -15.2941 -1.7445 2.2498\nSe -12.5239 -12.7767 2.2575\nSe 16.8388 7.9995 2.3186\nSe -11.0848 11.8780 2.4043\nSe -8.3146 0.8458 2.4120\nSe -5.5444 -10.1863 2.4196\nSe -4.1053 14.4683 2.5664\nSe -1.3351 3.4362 2.5741\nSe 1.4351 -7.5960 2.5818\nSe 2.8742 17.0587 2.7286\nSe 5.6444 6.0265 2.7363\nSe 8.4146 -5.0056 2.7440\nSe 12.6239 8.6169 2.8985\nSe 15.3941 -2.4153 2.9061\nSe -12.5295 1.4633 2.9918\nSe -9.7594 -9.5689 2.9995\nSe -8.3202 15.0858 3.1463\nSe -5.5500 4.0536 3.1540\nSe -2.7799 -6.9785 3.1617\nSe -0.0097 -18.0107 3.1693\nSe -1.3407 17.6761 3.3085\nSe 1.4294 6.6440 3.3161\nSe 4.1996 -4.3882 3.3238\nSe 6.9698 -15.4204 3.3315\nSe 8.4089 9.2343 3.4783\nSe 11.1791 -1.7978 3.4860\nSe -16.7445 2.0807 3.5717\nSe -13.9743 -8.9515 3.5793\nSe 18.1586 0.7925 3.6482\nSe -9.7650 4.6710 3.7338\nSe -6.9948 -6.3611 3.7415\nSe -4.2247 -17.3933 3.7492\nSe -2.7855 7.2614 3.8960\nSe -0.0153 -3.7708 3.9037\nSe 2.7548 -14.8029 3.9114\nSe 4.1940 9.8517 4.0582\nSe 6.9642 -1.1804 4.0658\nSe 9.7343 -12.2126 4.0735\nSe 11.1735 12.4421 4.2203\nSe 13.9437 1.4099 4.2280\nSe -13.9799 5.2885 4.3137\nSe -11.2098 -5.7437 4.3214\nSe -7.0004 7.8788 4.4758\nSe -4.2303 -3.1533 4.4835\nSe -1.4601 -14.1855 4.4912\nSe -0.0209 10.4692 4.6380\nSe 2.7492 -0.5630 4.6457\nSe 5.5194 -11.5951 4.6534\nSe 6.9586 13.0595 4.8002\nSe 9.7287 2.0274 4.8079\nSe 12.4989 -9.0048 4.8155\nSe -15.4247 -5.1263 4.9012\nSe 16.7082 4.6177 4.9700\nSe -11.2154 8.4963 5.0557\nSe -8.4452 -2.5359 5.0634\nSe -5.6751 -13.5681 5.0711\nSe -4.2359 11.0866 5.2179\nSe -1.4657 0.0544 5.2255\nSe 1.3044 -10.9777 5.2332\nSe 2.7436 13.6770 5.3800\nSe 5.5138 2.6448 5.3877\nSe 8.2839 -8.3874 5.3954\nSe 12.4933 5.2351 5.5499\nSe 15.2634 -5.7970 5.5576\nSe -15.4303 9.1137 5.6355\nSe -12.6602 -1.9185 5.6432\nSe -9.8900 -12.9506 5.6509\nSe -8.4508 11.7040 5.7977\nSe -5.6807 0.6719 5.8054\nSe -2.9105 -10.3603 5.8131\nSe -1.4713 14.2944 5.9599\nSe 1.2988 3.2622 5.9676\nSe 4.0690 -7.7699 5.9752\nSe 5.5082 16.8847 6.1220\nSe 8.2783 5.8526 6.1297\nSe 11.0485 -5.1796 6.1374\nSe -16.8751 -1.3010 6.2231\nSe 15.2578 8.4429 6.2919\nSe -12.6658 12.3215 6.3776\nSe -9.8956 1.2893 6.3852\nSe -7.1255 -9.7429 6.3929\nSe -5.6863 14.9118 6.5397\nSe -2.9161 3.8797 6.5474\nSe -0.1460 -7.1525 6.5551\nSe 1.2932 17.5022 6.7019\nSe 4.0634 6.4700 6.7096\nSe 6.8335 -4.5622 6.7173\nSe 11.0429 9.0604 6.8717\nSe 13.8130 -1.9718 6.8794\nSe -14.1106 1.9067 6.9651\nSe -11.3404 -9.1254 6.9728\nSe -7.1311 4.4971 7.1273\nSe -4.3609 -6.5351 7.1349\nSe -0.1516 7.0874 7.2894\nSe 2.6186 -3.9447 7.2971\nSe 5.3888 -14.9769 7.3048\nSe 6.8279 9.6778 7.4516\nSe 9.5981 -1.3544 7.4593\nSe 16.5776 1.2360 7.6214\nSe -11.3460 5.1145 7.7071\nSe -8.5758 -5.9176 7.7148\nSe -4.3665 7.7049 7.8693\nSe -1.5963 -3.3273 7.8770\nSe 1.1738 -14.3595 7.8846\nSe 2.6130 10.2952 8.0314\nSe 5.3831 -0.7369 8.0391\nSe 8.1533 -11.7691 8.0468\nSe 9.5925 12.8856 8.1936\nSe 12.3626 1.8534 8.2013\nSe -15.5610 5.7319 8.2870\nSe -12.7908 -5.3002 8.2946\nSe -8.5815 8.3223 8.4491\nSe -5.8113 -2.7099 8.4568\nSe -3.0411 -13.7420 8.4645\nSe -1.6020 10.9126 8.6113\nSe 1.1682 -0.1195 8.6190\nSe 3.9384 -11.1517 8.6267\nSe 5.3775 13.5030 8.7734\nSe 8.1477 2.4708 8.7811\nSe 10.9179 -8.5613 8.7888\nSe 15.1272 5.0612 8.9433\nSe -12.7964 8.9397 9.0290\nSe -10.0262 -2.0924 9.0367\nSe -7.2561 -13.1246 9.0443\nSe -5.8169 11.5301 9.1911\nSe -3.0467 0.4979 9.1988\nSe -0.2766 -10.5342 9.2065\nSe 1.1626 14.1204 9.3533\nSe 3.9328 3.0883 9.3610\nSe 6.7029 -7.9439 9.3687\nSe 10.9123 5.6786 9.5231\nSe 13.6824 -5.3535 9.5308\nSe -14.2412 -1.4750 9.6165\nSe -10.0318 12.1475 9.7710\nSe -7.2617 1.1153 9.7787\nSe -4.4915 -9.9168 9.7864\nSe -3.0523 14.7379 9.9331\nSe -0.2822 3.7057 9.9408\nSe 2.4880 -7.3265 9.9485\nSe 6.6973 6.2961 10.1030\nSe 9.4675 -4.7361 10.1107\nSe -11.4766 1.7328 10.3585\nSe -8.7065 -9.2994 10.3662\nSe -4.4971 4.3231 10.5207\nSe -1.7270 -6.7090 10.5284\nSe 2.4824 6.9135 10.6828\nSe 5.2525 -4.1187 10.6905\nSe 9.4619 9.5038 10.8450\nSe 12.2320 -1.5283 10.8527\nSe -8.7121 4.9406 11.1005\nSe -5.9419 -6.0916 11.1082\nSe -1.7326 7.5309 11.2627\nSe 1.0376 -3.5012 11.2704\nSe 3.8077 -14.5334 11.2781\nSe 5.2469 10.1213 11.4249\nSe 8.0171 -0.9109 11.4325\nSe -12.9270 5.5580 11.6804\nSe -10.1569 -5.4742 11.6881\nSe -5.9475 8.1483 11.8425\nSe -3.1774 -2.8838 11.8502\nSe -0.4072 -13.9160 11.8579\nSe 1.0320 10.7387 12.0047\nSe 3.8021 -0.2935 12.0124\nSe 6.5723 -11.3256 12.0201\nSe 10.7816 2.2969 12.1746\nSe -10.1625 8.7658 12.4224\nSe -7.3923 -2.2664 12.4301\nSe -4.6221 -13.2985 12.4378\nSe -3.1830 11.3561 12.5846\nSe -0.4128 0.3240 12.5922\nSe 2.3574 -10.7082 12.5999\nSe 6.5667 2.9143 12.7544\nSe 9.3368 -8.1178 12.7621\nSe -11.6072 -1.6490 13.0099\nSe -4.6278 0.9414 13.1721\nSe -1.8576 -10.0908 13.1798\nSe 2.3517 3.5317 13.3343\nSe 5.1219 -7.5004 13.3419\nSe 9.3312 6.1221 13.4964\nSe 12.1014 -4.9101 13.5041\nSe -8.8427 1.5588 13.7519\nSe -6.0725 -9.4733 13.7596\nSe -1.8632 4.1492 13.9141\nSe 0.9070 -6.8830 13.9218\nSe 5.1163 6.7395 14.0763\nSe 7.8865 -4.2926 14.0840\nSe -6.0781 4.7666 14.4940\nSe -3.3080 -6.2656 14.5016\nSe 0.9014 7.3570 14.6561\nSe 3.6715 -3.6752 14.6638\nSe 10.6510 -1.0849 14.8260\nSe -7.5229 -5.6481 15.0815\nSe -3.3136 7.9744 15.2360\nSe -0.5434 -3.0578 15.2437\nSe 6.4361 -0.4674 15.4058\nSe -4.7584 -2.4403 15.8235\nSe 2.2211 0.1500 15.9857\nSe 9.2006 2.7404 16.1478\nSe -8.9733 -1.8229 16.4034\nSe -1.9938 0.7674 16.5655\nSe 4.9857 3.3578 16.7277\nSe -6.2088 1.3849 17.1454\nSe 0.7707 3.9752 17.3075\nSe -3.4442 4.5926 17.8874\n" }, { "name": "CdSe-QD-D.xyz", "format": "xyz", "unit": "angstrom", "text": "1448\nModel zinc-blende CdSe nanocrystal CdSe-QD-D (spherical cut, no ligands), angstrom\nCd -5.8426 -2.0436 -19.9443\nCd -3.0946 -5.3420 -19.7163\nCd -1.7588 4.1780 -19.6930\nCd -0.3466 -8.6404 -19.4883\nCd 0.9893 0.8796 -19.4650\nCd 3.7373 -2.4188 -19.2370\nCd 5.0731 7.1013 -19.2137\nCd 6.4853 -5.7172 -19.0090\nCd 7.8211 3.8028 -18.9857\nCd -8.9541 -4.5232 -18.3154\nCd -7.6183 4.9968 -18.2920\nCd -6.2060 -7.8217 -18.0874\nCd -4.8702 1.6984 -18.0641\nCd -3.4580 -11.1201 -17.8594\nCd -2.1222 -1.6000 -17.8361\nCd -0.7864 7.9200 -17.8127\nCd 0.6259 -4.8984 -17.6081\nCd 1.9617 4.6216 -17.5847\nCd 3.3739 -8.1969 -17.3801\nCd 4.7097 1.3232 -17.3567\nCd 6.0455 10.8432 -17.3334\nCd 7.4577 -1.9752 -17.1288\nCd 8.7936 7.5448 -17.1054\nCd 10.2058 -5.2736 -16.9008\nCd 11.5416 4.2464 -16.8774\nCd -10.7297 2.5171 -16.6631\nCd -7.9817 -0.7813 -16.4351\nCd -6.6458 8.7387 -16.4118\nCd -5.2336 -4.0797 -16.2071\nCd -3.8978 5.4403 -16.1838\nCd -2.4856 -7.3781 -15.9791\nCd -1.1498 2.1419 -15.9558\nCd 0.1860 11.6620 -15.9325\nCd 0.2625 -10.6765 -15.7511\nCd 1.5983 -1.1565 -15.7278\nCd 2.9341 8.3636 -15.7045\nCd 3.0105 -13.9749 -15.5231\nCd 4.3463 -4.4549 -15.4998\nCd 5.6821 5.0651 -15.4765\nCd 7.0943 -7.7533 -15.2718\nCd 8.4302 1.7667 -15.2485\nCd 9.7660 11.2868 -15.2252\nCd 9.8424 -11.0517 -15.0438\nCd -13.8411 0.0375 -15.0342\nCd 11.1782 -1.5317 -15.0205\nCd 12.5140 7.9884 -14.9972\nCd -11.0931 -3.2609 -14.8062\nCd 13.9262 -4.8301 -14.7925\nCd -9.7573 6.2591 -14.7829\nCd -8.3451 -6.5594 -14.5782\nCd -7.0092 2.9607 -14.5549\nCd -5.6734 12.4807 -14.5315\nCd -5.5970 -9.8578 -14.3502\nCd -4.2612 -0.3377 -14.3269\nCd -2.9254 9.1823 -14.3035\nCd -2.8490 -13.1562 -14.1222\nCd -1.5132 -3.6361 -14.0989\nCd -0.1774 5.8839 -14.0756\nCd 1.1585 15.4039 -14.0522\nCd 1.2349 -6.9346 -13.8709\nCd 2.5707 2.5855 -13.8476\nCd 3.9065 12.1055 -13.8242\nCd 3.9829 -10.2330 -13.6429\nCd 5.3187 -0.7129 -13.6196\nCd 6.6545 8.8071 -13.5962\nCd 6.7309 -13.5314 -13.4149\nCd 8.0668 -4.0113 -13.3916\nCd 9.4026 5.5087 -13.3682\nCd -14.2045 -5.7406 -13.1773\nCd 10.8148 -7.3098 -13.1636\nCd -12.8687 3.7794 -13.1539\nCd 12.1506 2.2103 -13.1403\nCd -11.4565 -9.0390 -12.9493\nCd -10.1207 0.4810 -12.9259\nCd 14.8986 -1.0881 -12.9123\nCd -8.7849 10.0010 -12.9026\nCd -8.7085 -12.3374 -12.7213\nCd -7.3726 -2.8174 -12.6979\nCd -6.0368 6.7026 -12.6746\nCd -4.7010 16.2227 -12.6513\nCd -5.9604 -15.6358 -12.4933\nCd -4.6246 -6.1158 -12.4699\nCd -3.2888 3.4042 -12.4466\nCd -1.9530 12.9243 -12.4233\nCd -1.8766 -9.4142 -12.2419\nCd -0.5408 0.1058 -12.2186\nCd 0.7951 9.6258 -12.1953\nCd 0.8715 -12.7126 -12.0140\nCd 2.2073 -3.1926 -11.9906\nCd 3.5431 6.3274 -11.9673\nCd 4.8789 15.8475 -11.9440\nCd 3.6195 -16.0110 -11.7860\nCd 4.9553 -6.4910 -11.7626\nCd 6.2911 3.0290 -11.7393\nCd 7.6269 12.5491 -11.7160\nCd 7.7034 -9.7894 -11.5346\nCd -15.9802 1.2998 -11.5250\nCd 9.0392 -0.2694 -11.5113\nCd 10.3750 9.2506 -11.4880\nCd 10.4514 -13.0878 -11.3066\nCd -13.2321 -1.9987 -11.2970\nCd 11.7872 -3.5678 -11.2833\nCd -11.8963 7.5214 -11.2737\nCd 13.1230 5.9522 -11.2600\nCd -10.4841 -5.2971 -11.0690\nCd 14.5352 -6.8662 -11.0553\nCd -9.1483 4.2230 -11.0457\nCd 15.8711 2.6538 -11.0320\nCd -7.8124 13.7430 -11.0224\nCd -7.7360 -8.5955 -10.8410\nCd -6.4002 0.9246 -10.8177\nCd -5.0644 10.4446 -10.7944\nCd -4.9880 -11.8939 -10.6130\nCd -3.6522 -2.3739 -10.5897\nCd -2.3164 7.1462 -10.5664\nCd -0.9806 16.6662 -10.5430\nCd -2.2400 -15.1923 -10.3850\nCd -0.9042 -5.6723 -10.3617\nCd 0.4317 3.8478 -10.3384\nCd 1.7675 13.3678 -10.3150\nCd 0.5081 -18.4907 -10.1570\nCd 1.8439 -8.9707 -10.1337\nCd 3.1797 0.5494 -10.1104\nCd 4.5155 10.0694 -10.0871\nCd 4.5919 -12.2691 -9.9057\nCd 5.9277 -2.7491 -9.8824\nCd 7.2635 6.7710 -9.8591\nCd 8.5994 16.2910 -9.8357\nCd 7.3400 -15.5675 -9.6777\nCd -16.3435 -4.4783 -9.6681\nCd 8.6758 -6.0475 -9.6544\nCd -15.0077 5.0417 -9.6447\nCd 10.0116 3.4726 -9.6311\nCd 11.3474 12.9926 -9.6077\nCd -13.5955 -7.7767 -9.4401\nCd 11.4238 -9.3459 -9.4264\nCd -12.2597 1.7433 -9.4167\nCd 12.7596 0.1742 -9.4031\nCd -10.9239 11.2633 -9.3934\nCd 14.0954 9.6942 -9.3797\nCd -10.8475 -11.0751 -9.2121\nCd 14.1718 -12.6443 -9.1984\nCd -9.5117 -1.5551 -9.1887\nCd 15.5077 -3.1242 -9.1751\nCd -8.1758 7.9649 -9.1654\nCd 16.8435 6.3958 -9.1518\nCd -6.8400 17.4850 -9.1421\nCd -8.0994 -14.3736 -8.9841\nCd -6.7636 -4.8535 -8.9608\nCd 18.2557 -6.4227 -8.9471\nCd -5.4278 4.6665 -8.9374\nCd -4.0920 14.1866 -8.9141\nCd -5.3514 -17.6720 -8.7561\nCd -4.0156 -8.1519 -8.7328\nCd -2.6798 1.3681 -8.7094\nCd -1.3440 10.8881 -8.6861\nCd -1.2676 -11.4503 -8.5048\nCd 0.0683 -1.9303 -8.4814\nCd 1.4041 7.5897 -8.4581\nCd 2.7399 17.1098 -8.4348\nCd 1.4805 -14.7487 -8.2768\nCd 2.8163 -5.2287 -8.2534\nCd 4.1521 4.2913 -8.2301\nCd 5.4879 13.8114 -8.2068\nCd 4.2285 -18.0472 -8.0488\nCd 5.5643 -8.5271 -8.0255\nCd -18.1192 2.5620 -8.0158\nCd 6.9001 0.9929 -8.0021\nCd 8.2360 10.5129 -7.9788\nCd -16.7069 -10.2564 -7.8111\nCd 8.3124 -11.8255 -7.7975\nCd -15.3711 -0.7364 -7.7878\nCd 9.6482 -2.3055 -7.7741\nCd -14.0353 8.7837 -7.7645\nCd 10.9840 7.2145 -7.7508\nCd -13.9589 -13.5548 -7.5831\nCd 11.0604 -15.1239 -7.5695\nCd -12.6231 -4.0348 -7.5598\nCd 12.3962 -5.6039 -7.5461\nCd -11.2873 5.4853 -7.5365\nCd 13.7320 3.9161 -7.5228\nCd -9.9515 15.0053 -7.5132\nCd -9.8751 -7.3332 -7.3318\nCd 15.1443 -8.9023 -7.3181\nCd -8.5392 2.1869 -7.3085\nCd 16.4801 0.6177 -7.2948\nCd -7.2034 11.7069 -7.2852\nCd -7.1270 -10.6316 -7.1038\nCd -5.7912 -1.1116 -7.0805\nCd 19.2281 -2.6807 -7.0668\nCd -4.4554 8.4085 -7.0572\nCd -3.1196 17.9285 -7.0339\nCd -4.3790 -13.9300 -6.8758\nCd -3.0432 -4.4100 -6.8525\nCd -1.7074 5.1101 -6.8292\nCd -0.3715 14.6301 -6.8059\nCd -1.6310 -17.2284 -6.6478\nCd -0.2951 -7.7084 -6.6245\nCd 1.0407 1.8117 -6.6012\nCd 2.3765 11.3317 -6.5779\nCd 2.4529 -11.0068 -6.3965\nCd 3.7887 -1.4868 -6.3732\nCd 5.1245 8.0333 -6.3499\nCd 6.4603 17.5533 -6.3265\nCd 5.2009 -14.3052 -6.1685\nCd -18.4826 -3.2160 -6.1589\nCd 6.5367 -4.7852 -6.1452\nCd -17.1468 6.3040 -6.1356\nCd 7.8726 4.7349 -6.1219\nCd 9.2084 14.2549 -6.0986\nCd 7.9490 -17.6036 -5.9405\nCd -15.7345 -6.5144 -5.9309\nCd 9.2848 -8.0836 -5.9172\nCd -14.3987 3.0056 -5.9076\nCd 10.6206 1.4365 -5.8939\nCd -13.0629 12.5256 -5.8842\nCd 11.9564 10.9565 -5.8706\nCd -12.9865 -9.8128 -5.7029\nCd 12.0328 -11.3820 -5.6892\nCd -11.6507 -0.2928 -5.6796\nCd 13.3686 -1.8620 -5.6659\nCd -10.3149 9.2272 -5.6562\nCd 14.7045 7.6581 -5.6426\nCd -10.2385 -13.1113 -5.4749\nCd -8.9026 -3.5912 -5.4516\nCd 16.1167 -5.1604 -5.4379\nCd -7.5668 5.9288 -5.4282\nCd 17.4525 4.3597 -5.4146\nCd -6.2310 15.4488 -5.4049\nCd -7.4904 -16.4097 -5.2469\nCd -6.1546 -6.8896 -5.2236\nCd 18.8647 -8.4588 -5.2099\nCd -4.8188 2.6304 -5.2002\nCd 20.2005 1.0613 -5.1866\nCd -3.4830 12.1504 -5.1769\nCd -4.7424 -19.7081 -5.0189\nCd -3.4066 -10.1880 -4.9956\nCd -2.0708 -0.6680 -4.9723\nCd -0.7349 8.8520 -4.9489\nCd 0.6009 18.3721 -4.9256\nCd -0.6585 -13.4865 -4.7676\nCd 0.6773 -3.9664 -4.7443\nCd 2.0131 5.5536 -4.7209\nCd 3.3489 15.0736 -4.6976\nCd 2.0895 -16.7849 -4.5396\nCd 3.4253 -7.2648 -4.5163\nCd -20.2582 3.8243 -4.5066\nCd 4.7611 2.2552 -4.4929\nCd 6.0969 11.7752 -4.4696\nCd 4.8375 -20.0833 -4.3116\nCd -18.8460 -8.9941 -4.3019\nCd 6.1734 -10.5632 -4.2883\nCd -17.5102 0.5259 -4.2786\nCd 7.5092 -1.0432 -4.2649\nCd -16.1743 10.0460 -4.2553\nCd 8.8450 8.4768 -4.2416\nCd 10.1808 17.9969 -4.2183\nCd -16.0979 -12.2925 -4.0740\nCd 8.9214 -13.8617 -4.0603\nCd -14.7621 -2.7725 -4.0506\nCd 10.2572 -4.3416 -4.0370\nCd -13.4263 6.7476 -4.0273\nCd 11.5930 5.1784 -4.0136\nCd -12.0905 16.2676 -4.0040\nCd 12.9288 14.6985 -3.9903\nCd -13.3499 -15.5909 -3.8460\nCd 11.6694 -17.1601 -3.8323\nCd -12.0141 -6.0709 -3.8226\nCd 13.0052 -7.6400 -3.8090\nCd -10.6783 3.4491 -3.7993\nCd 14.3411 1.8800 -3.7856\nCd -9.3425 12.9692 -3.7760\nCd 15.6769 11.4000 -3.7623\nCd -9.2660 -9.3693 -3.5946\nCd 15.7533 -10.9384 -3.5810\nCd -7.9302 0.1507 -3.5713\nCd 17.0891 -1.4184 -3.5576\nCd -6.5944 9.6708 -3.5480\nCd 18.4249 8.1016 -3.5343\nCd -5.2586 19.1908 -3.5247\nCd -6.5180 -12.6677 -3.3666\nCd -5.1822 -3.1477 -3.3433\nCd 19.8371 -4.7168 -3.3296\nCd -3.8464 6.3724 -3.3200\nCd -2.5106 15.8924 -3.2967\nCd -3.7700 -15.9661 -3.1386\nCd -2.4342 -6.4461 -3.1153\nCd -1.0983 3.0739 -3.0920\nCd 0.2375 12.5940 -3.0687\nCd -1.0219 -19.2645 -2.9107\nCd 0.3139 -9.7445 -2.8873\nCd 1.6497 -0.2245 -2.8640\nCd 2.9855 9.2956 -2.8407\nCd 4.3213 18.8156 -2.8174\nCd 3.0619 -13.0429 -2.6593\nCd -20.6216 -1.9537 -2.6497\nCd 4.3977 -3.5229 -2.6360\nCd -19.2858 7.5663 -2.6264\nCd 5.7335 5.9972 -2.6127\nCd 7.0694 15.5172 -2.5894\nCd 5.8100 -16.3413 -2.4313\nCd -17.8736 -5.2521 -2.4217\nCd 7.1458 -6.8213 -2.4080\nCd -16.5377 4.2679 -2.3984\nCd 8.4816 2.6988 -2.3847\nCd -15.2019 13.7879 -2.3750\nCd 9.8174 12.2188 -2.3614\nCd -15.1255 -8.5506 -2.1937\nCd 9.8938 -10.1197 -2.1800\nCd -13.7897 0.9695 -2.1704\nCd 11.2296 -0.5997 -2.1567\nCd -12.4539 10.4895 -2.1471\nCd 12.5654 8.9204 -2.1334\nCd -12.3775 -11.8490 -1.9657\nCd 12.6418 -13.4181 -1.9520\nCd -11.0417 -2.3289 -1.9424\nCd 13.9777 -3.8981 -1.9287\nCd -9.7059 7.1911 -1.9191\nCd 15.3135 5.6220 -1.9054\nCd -8.3700 16.7111 -1.8957\nCd -9.6294 -15.1474 -1.7377\nCd -8.2936 -5.6273 -1.7144\nCd 16.7257 -7.1965 -1.7007\nCd -6.9578 3.8927 -1.6911\nCd 18.0615 2.3236 -1.6774\nCd -5.6220 13.4127 -1.6677\nCd -6.8814 -18.4458 -1.5097\nCd -5.5456 -8.9258 -1.4864\nCd -4.2098 0.5943 -1.4631\nCd 20.8095 -0.9749 -1.4494\nCd -2.8740 10.1143 -1.4397\nCd -1.5382 19.6344 -1.4164\nCd -2.7976 -12.2242 -1.2584\nCd -1.4617 -2.7041 -1.2351\nCd -0.1259 6.8159 -1.2117\nCd 1.2099 16.3359 -1.1884\nCd -0.0495 -15.5226 -1.0304\nCd 1.2863 -6.0025 -1.0071\nCd 2.6221 3.5175 -0.9838\nCd 3.9579 13.0375 -0.9604\nCd 2.6985 -18.8210 -0.8024\nCd 4.0343 -9.3009 -0.7791\nCd -19.6492 1.7882 -0.7694\nCd 5.3701 0.2191 -0.7558\nCd 6.7060 9.7391 -0.7324\nCd 8.0418 19.2592 -0.7091\nCd -18.2370 -11.0302 -0.5648\nCd 6.7824 -12.5994 -0.5511\nCd -16.9011 -1.5102 -0.5414\nCd 8.1182 -3.0793 -0.5278\nCd -15.5653 8.0099 -0.5181\nCd 9.4540 6.4407 -0.5044\nCd 10.7898 15.9607 -0.4811\nCd -15.4889 -14.3286 -0.3368\nCd 9.5304 -15.8978 -0.3231\nCd -14.1531 -4.8086 -0.3134\nCd 10.8662 -6.3777 -0.2998\nCd -12.8173 4.7114 -0.2901\nCd 12.2020 3.1423 -0.2764\nCd -11.4815 14.2315 -0.2668\nCd 13.5378 12.6623 -0.2531\nCd -11.4051 -8.1070 -0.0855\nCd 13.6143 -9.6761 -0.0718\nCd -10.0693 1.4130 -0.0621\nCd 14.9501 -0.1561 -0.0485\nCd -8.7334 10.9331 -0.0388\nCd 16.2859 9.3639 -0.0251\nCd -8.6570 -11.4054 0.1425\nCd 16.3623 -12.9746 0.1562\nCd -7.3212 -1.8854 0.1659\nCd 17.6981 -3.4545 0.1795\nCd -5.9854 7.6347 0.1892\nCd 19.0339 6.0655 0.2029\nCd -4.6496 17.1547 0.2125\nCd -5.9090 -14.7038 0.3705\nCd -4.5732 -5.1838 0.3939\nCd -3.2374 4.3362 0.4172\nCd -1.9016 13.8563 0.4405\nCd -3.1610 -18.0022 0.5985\nCd -1.8251 -8.4822 0.6219\nCd -0.4893 1.0378 0.6452\nCd 0.8465 10.5579 0.6685\nCd 2.1823 20.0779 0.6918\nCd -0.4129 -21.3006 0.8265\nCd 0.9229 -11.7806 0.8499\nCd 2.2587 -2.2606 0.8732\nCd 3.5945 7.2595 0.8965\nCd 4.9303 16.7795 0.9198\nCd 3.6709 -15.0790 1.0778\nCd -20.0126 -3.9898 1.0875\nCd 5.0067 -5.5590 1.1012\nCd -18.6768 5.5302 1.1108\nCd 6.3426 3.9610 1.1245\nCd 7.6784 13.4811 1.1478\nCd 6.4190 -18.3774 1.3058\nCd -17.2645 -7.2883 1.3155\nCd 7.7548 -8.8574 1.3292\nCd -15.9287 2.2318 1.3388\nCd 9.0906 0.6626 1.3525\nCd -14.5929 11.7518 1.3621\nCd 10.4264 10.1827 1.3758\nCd -14.5165 -10.5867 1.5435\nCd 10.5028 -12.1558 1.5572\nCd -13.1807 -1.0666 1.5668\nCd 11.8386 -2.6358 1.5805\nCd -11.8449 8.4534 1.5901\nCd 13.1744 6.8843 1.6038\nCd -10.5091 17.9734 1.6135\nCd -11.7685 -13.8851 1.7715\nCd 13.2509 -15.4542 1.7852\nCd -10.4327 -4.3650 1.7948\nCd 14.5867 -5.9342 1.8085\nCd -9.0968 5.1550 1.8181\nCd 15.9225 3.5858 1.8318\nCd -7.7610 14.6750 1.8415\nCd -9.0204 -17.1835 1.9995\nCd -7.6846 -7.6635 2.0228\nCd 17.3347 -9.2326 2.0365\nCd -6.3488 1.8566 2.0461\nCd 18.6705 0.2874 2.0598\nCd -5.0130 11.3766 2.0694\nCd -3.6772 20.8966 2.0928\nCd -4.9366 -10.9619 2.2508\nCd -3.6008 -1.4418 2.2741\nCd -2.2650 8.0782 2.2974\nCd -0.9291 17.5982 2.3208\nCd -2.1885 -14.2603 2.4788\nCd -0.8527 -4.7402 2.5021\nCd 0.4831 4.7798 2.5254\nCd 1.8189 14.2998 2.5488\nCd 0.5595 -17.5587 2.7068\nCd 1.8953 -8.0387 2.7301\nCd 3.2311 1.4814 2.7534\nCd 4.5669 11.0014 2.7768\nCd 3.3075 -20.8571 2.9348\nCd 4.6433 -11.3371 2.9581\nCd -19.0402 -0.2479 2.9677\nCd 5.9792 -1.8170 2.9814\nCd -17.7043 9.2721 2.9911\nCd 7.3150 7.7030 3.0047\nCd 8.6508 17.2230 3.0281\nCd 7.3914 -14.6355 3.1861\nCd -16.2921 -3.5463 3.1957\nCd 8.7272 -5.1154 3.2094\nCd -14.9563 5.9737 3.2191\nCd 10.0630 4.4046 3.2327\nCd -13.6205 15.4938 3.2424\nCd 11.3988 13.9246 3.2561\nCd 10.1394 -17.9339 3.4141\nCd -13.5441 -6.8447 3.4237\nCd 11.4752 -8.4139 3.4374\nCd -12.2083 2.6753 3.4471\nCd 12.8110 1.1062 3.4607\nCd -10.8725 12.1954 3.4704\nCd 14.1469 10.6262 3.4841\nCd -10.7961 -10.1431 3.6517\nCd 14.2233 -11.7123 3.6654\nCd -9.4602 -0.6231 3.6751\nCd 15.5591 -2.1922 3.6887\nCd -8.1244 8.8969 3.6984\nCd 16.8949 7.3278 3.7121\nCd -6.7886 18.4170 3.7217\nCd -8.0480 -13.4415 3.8797\nCd -6.7122 -3.9215 3.9031\nCd 18.3071 -5.4906 3.9167\nCd -5.3764 5.5985 3.9264\nCd 19.6429 4.0294 3.9400\nCd -4.0406 15.1186 3.9497\nCd -5.3000 -16.7399 4.1077\nCd -3.9642 -7.2199 4.1310\nCd -2.6284 2.3001 4.1544\nCd -1.2925 11.8202 4.1777\nCd -2.5519 -20.0384 4.3357\nCd -1.2161 -10.5183 4.3590\nCd 0.1197 -0.9983 4.3824\nCd 1.4555 8.5218 4.4057\nCd 2.7913 18.0418 4.4290\nCd 1.5319 -13.8167 4.5870\nCd 2.8677 -4.2967 4.6104\nCd 4.2035 5.2233 4.6337\nCd 5.5393 14.7434 4.6570\nCd 4.2799 -17.1151 4.8150\nCd -19.4036 -6.0260 4.8247\nCd 5.6158 -7.5951 4.8384\nCd -18.0677 3.4941 4.8480\nCd 6.9516 1.9249 4.8617\nCd 8.2874 11.4450 4.8850\nCd -16.6555 -9.3244 5.0527\nCd 8.3638 -10.8935 5.0663\nCd -15.3197 0.1957 5.0760\nCd 9.6996 -1.3735 5.0897\nCd -13.9839 9.7157 5.0993\nCd 11.0354 8.1466 5.1130\nCd -13.9075 -12.6228 5.2807\nCd 11.1118 -14.1919 5.2943\nCd -12.5717 -3.1028 5.3040\nCd 12.4476 -4.6719 5.3177\nCd -11.2359 6.4173 5.3273\nCd 13.7835 4.8481 5.3410\nCd -9.9000 15.9373 5.3506\nCd -11.1595 -15.9212 5.5087\nCd -9.8236 -6.4012 5.5320\nCd 15.1957 -7.9703 5.5457\nCd -8.4878 3.1189 5.5553\nCd 16.5315 1.5497 5.5690\nCd -7.1520 12.6389 5.5786\nCd -7.0756 -9.6996 5.7600\nCd -5.7398 -0.1795 5.7833\nCd 19.2795 -1.7487 5.7970\nCd -4.4040 9.3405 5.8066\nCd -3.0682 18.8605 5.8300\nCd -4.3276 -12.9980 5.9880\nCd -2.9918 -3.4779 6.0113\nCd -1.6559 6.0421 6.0346\nCd -0.3201 15.5621 6.0579\nCd -1.5795 -16.2964 6.2160\nCd -0.2437 -6.7764 6.2393\nCd 1.0921 2.7437 6.2626\nCd 2.4279 12.2637 6.2859\nCd 1.1685 -19.5948 6.4440\nCd 2.5043 -10.0748 6.4673\nCd 3.8401 -0.5547 6.4906\nCd 5.1759 8.9653 6.5139\nCd 6.5118 18.4853 6.5373\nCd 5.2524 -13.3732 6.6953\nCd -18.4311 -2.2840 6.7049\nCd 6.5882 -3.8531 6.7186\nCd -17.0953 7.2360 6.7283\nCd 7.9240 5.6669 6.7419\nCd 9.2598 15.1869 6.7653\nCd 8.0004 -16.6716 6.9233\nCd -15.6831 -5.5824 6.9329\nCd 9.3362 -7.1516 6.9466\nCd -14.3473 3.9376 6.9562\nCd 10.6720 2.3685 6.9699\nCd -13.0115 13.4577 6.9796\nCd 12.0078 11.8885 6.9932\nCd -12.9351 -8.8808 7.1609\nCd 12.0842 -10.4500 7.1746\nCd -11.5993 0.6392 7.1842\nCd 13.4201 -0.9299 7.1979\nCd -10.2634 10.1592 7.2076\nCd 14.7559 8.5901 7.2212\nCd -10.1870 -12.1792 7.3889\nCd -8.8512 -2.6592 7.4122\nCd 16.1681 -4.2283 7.4259\nCd -7.5154 6.8608 7.4356\nCd 17.5039 5.2917 7.4492\nCd -6.1796 16.3809 7.4589\nCd -7.4390 -15.4776 7.6169\nCd -6.1032 -5.9576 7.6402\nCd -4.7674 3.5624 7.6636\nCd -3.4316 13.0825 7.6869\nCd -4.6910 -18.7761 7.8449\nCd -3.3552 -9.2560 7.8682\nCd -2.0193 0.2640 7.8916\nCd -0.6835 9.7840 7.9149\nCd 0.6523 19.3041 7.9382\nCd -0.6071 -12.5544 8.0962\nCd 0.7287 -3.0344 8.1195\nCd 2.0645 6.4856 8.1429\nCd 3.4003 16.0057 8.1662\nCd 2.1409 -15.8528 8.3242\nCd 3.4767 -6.3328 8.3475\nCd 4.8126 3.1872 8.3709\nCd 6.1484 12.7073 8.3942\nCd 6.2248 -9.6312 8.5755\nCd -17.4587 1.4580 8.5852\nCd 7.5606 -0.1112 8.5989\nCd -16.1229 10.9780 8.6085\nCd 8.8964 9.4088 8.6222\nCd 8.9728 -12.9296 8.8035\nCd -14.7107 -1.8405 8.8132\nCd 10.3086 -3.4096 8.8269\nCd -13.3749 7.6796 8.8365\nCd 11.6444 6.1104 8.8502\nCd -11.9627 -5.1389 9.0412\nCd 13.0567 -6.7080 9.0548\nCd -10.6268 4.3812 9.0645\nCd 14.3925 2.8120 9.0782\nCd -9.2910 13.9012 9.0878\nCd -9.2146 -8.4373 9.2692\nCd 15.8047 -10.0064 9.2828\nCd -7.8788 1.0828 9.2925\nCd 17.1405 -0.4864 9.3062\nCd -6.5430 10.6028 9.3158\nCd -6.4666 -11.7357 9.4972\nCd -5.1308 -2.2157 9.5205\nCd -3.7950 7.3044 9.5438\nCd -2.4591 16.8244 9.5671\nCd -3.7186 -15.0341 9.7252\nCd -2.3827 -5.5141 9.7485\nCd -1.0469 4.0060 9.7718\nCd 0.2889 13.5260 9.7951\nCd -0.9705 -18.3325 9.9532\nCd 0.3653 -8.8125 9.9765\nCd 1.7011 0.7076 9.9998\nCd 3.0369 10.2276 10.0231\nCd 3.1133 -12.1109 10.2045\nCd 4.4492 -2.5909 10.2278\nCd 5.7850 6.9292 10.2511\nCd 7.1208 16.4492 10.2744\nCd 5.8614 -15.4093 10.4325\nCd -17.8221 -4.3201 10.4421\nCd 7.1972 -5.8893 10.4558\nCd -16.4863 5.1999 10.4654\nCd 8.5330 3.6308 10.4791\nCd 9.8688 13.1508 10.5024\nCd -15.0741 -7.6185 10.6701\nCd 9.9452 -9.1877 10.6838\nCd -13.7383 1.9015 10.6934\nCd 11.2810 0.3324 10.7071\nCd -12.4025 11.4215 10.7168\nCd 12.6169 9.8524 10.7304\nCd -12.3261 -10.9169 10.8981\nCd 12.6933 -12.4861 10.9118\nCd -10.9902 -1.3969 10.9214\nCd 14.0291 -2.9660 10.9351\nCd -9.6544 8.1231 10.9447\nCd 15.3649 6.5540 10.9584\nCd -9.5780 -14.2154 11.1261\nCd -8.2422 -4.6953 11.1494\nCd 16.7771 -6.2645 11.1631\nCd -6.9064 4.8247 11.1727\nCd -5.5706 14.3448 11.1961\nCd -5.4942 -7.9937 11.3774\nCd -4.1584 1.5263 11.4007\nCd -2.8225 11.0463 11.4241\nCd -2.7461 -11.2921 11.6054\nCd -1.4103 -1.7721 11.6287\nCd -0.0745 7.7479 11.6521\nCd 1.2613 17.2680 11.6754\nCd 0.0019 -14.5906 11.8334\nCd 1.3377 -5.0705 11.8567\nCd 2.6735 4.4495 11.8801\nCd 4.0093 13.9696 11.9034\nCd 4.0858 -8.3689 12.0847\nCd 5.4216 1.1511 12.1080\nCd 6.7574 10.6711 12.1314\nCd 6.8338 -11.6673 12.3127\nCd -16.8497 -0.5782 12.3224\nCd 8.1696 -2.1473 12.3360\nCd 9.5054 7.3727 12.3594\nCd -14.1017 -3.8766 12.5504\nCd 10.9176 -5.4457 12.5640\nCd -12.7659 5.6435 12.5737\nCd 12.2535 4.0743 12.5874\nCd -11.3536 -7.1750 12.7784\nCd 13.6657 -8.7441 12.7920\nCd -10.0178 2.3451 12.8017\nCd 15.0015 0.7759 12.8154\nCd -8.6820 11.8651 12.8250\nCd -8.6056 -10.4734 13.0063\nCd -7.2698 -0.9534 13.0297\nCd -5.9340 8.5667 13.0530\nCd -5.8576 -13.7718 13.2343\nCd -4.5218 -4.2518 13.2577\nCd -3.1859 5.2683 13.2810\nCd -1.8501 14.7883 13.3043\nCd -1.7737 -7.5502 13.4857\nCd -0.4379 1.9699 13.5090\nCd 0.8979 11.4899 13.5323\nCd 0.9743 -10.8486 13.7137\nCd 2.3101 -1.3286 13.7370\nCd 3.6459 8.1915 13.7603\nCd 3.7224 -14.1470 13.9417\nCd 5.0582 -4.6270 13.9650\nCd 6.3940 4.8931 13.9883\nCd 7.8062 -7.9254 14.1930\nCd 9.1420 1.5947 14.2163\nCd 10.4778 11.1147 14.2396\nCd 10.5542 -11.2238 14.4210\nCd -13.1293 -0.1346 14.4306\nCd 11.8901 -1.7038 14.4443\nCd -11.7935 9.3854 14.4539\nCd 13.2259 7.8163 14.4676\nCd -10.3812 -3.4330 14.6586\nCd 14.6381 -5.0022 14.6723\nCd -9.0454 6.0870 14.6819\nCd -7.6332 -6.7314 14.8866\nCd -6.2974 2.7886 14.9099\nCd -4.9616 12.3086 14.9333\nCd -4.8852 -10.0298 15.1146\nCd -3.5493 -0.5098 15.1379\nCd -2.2135 9.0102 15.1612\nCd -2.1371 -13.3283 15.3426\nCd -0.8013 -3.8082 15.3659\nCd 0.5345 5.7118 15.3892\nCd 1.9467 -7.1066 15.5939\nCd 3.2825 2.4134 15.6172\nCd 4.6184 11.9334 15.6406\nCd 4.6948 -10.4050 15.8219\nCd 6.0306 -0.8850 15.8452\nCd 7.3664 8.6350 15.8686\nCd 8.7786 -4.1834 16.0732\nCd 10.1144 5.3366 16.0965\nCd 11.5267 -7.4818 16.3012\nCd -12.1569 3.6073 16.3109\nCd 12.8625 2.0382 16.3245\nCd -9.4088 0.3089 16.5389\nCd -8.0730 9.8290 16.5622\nCd -6.6608 -2.9895 16.7669\nCd -5.3250 6.5306 16.7902\nCd -3.9127 -6.2879 16.9949\nCd -2.5769 3.2321 17.0182\nCd -1.2411 12.7522 17.0415\nCd -1.1647 -9.5863 17.2228\nCd 0.1711 -0.0663 17.2462\nCd 1.5069 9.4538 17.2695\nCd 2.9191 -3.3647 17.4742\nCd 4.2550 6.1554 17.4975\nCd 5.6672 -6.6631 17.7022\nCd 7.0030 2.8570 17.7255\nCd 9.7510 -0.4415 17.9535\nCd -8.4364 4.0509 18.4191\nCd -5.6884 0.7525 18.6471\nCd -2.9403 -2.5459 18.8751\nCd -1.6045 6.9741 18.8984\nCd -0.1923 -5.8443 19.1031\nCd 1.1435 3.6757 19.1264\nCd 3.8916 0.3773 19.3544\nCd 6.6396 -2.9211 19.5824\nCd -1.9679 1.1960 20.7554\nCd 0.7801 -2.1024 20.9834\nSe -0.7801 2.1024 -20.9834\nSe 1.9679 -1.1960 -20.7554\nSe -6.6396 2.9211 -19.5824\nSe -3.8916 -0.3773 -19.3544\nSe -1.1435 -3.6757 -19.1264\nSe 0.1923 5.8443 -19.1031\nSe 1.6045 -6.9741 -18.8984\nSe 2.9403 2.5459 -18.8751\nSe 5.6884 -0.7525 -18.6471\nSe 8.4364 -4.0509 -18.4191\nSe -9.7510 0.4415 -17.9535\nSe -7.0030 -2.8570 -17.7255\nSe -5.6672 6.6631 -17.7022\nSe -4.2550 -6.1554 -17.4975\nSe -2.9191 3.3647 -17.4742\nSe -1.5069 -9.4538 -17.2695\nSe -0.1711 0.0663 -17.2462\nSe 1.1647 9.5863 -17.2228\nSe 1.2411 -12.7522 -17.0415\nSe 2.5769 -3.2321 -17.0182\nSe 3.9127 6.2879 -16.9949\nSe 5.3250 -6.5306 -16.7902\nSe 6.6608 2.9895 -16.7669\nSe 8.0730 -9.8290 -16.5622\nSe 9.4088 -0.3089 -16.5389\nSe -12.8625 -2.0382 -16.3245\nSe 12.1569 -3.6073 -16.3109\nSe -11.5267 7.4818 -16.3012\nSe -10.1144 -5.3366 -16.0965\nSe -8.7786 4.1834 -16.0732\nSe -7.3664 -8.6350 -15.8686\nSe -6.0306 0.8850 -15.8452\nSe -4.6948 10.4050 -15.8219\nSe -4.6184 -11.9334 -15.6406\nSe -3.2825 -2.4134 -15.6172\nSe -1.9467 7.1066 -15.5939\nSe -0.5345 -5.7118 -15.3892\nSe 0.8013 3.8082 -15.3659\nSe 2.1371 13.3283 -15.3426\nSe 2.2135 -9.0102 -15.1612\nSe 3.5493 0.5098 -15.1379\nSe 4.8852 10.0298 -15.1146\nSe 4.9616 -12.3086 -14.9333\nSe 6.2974 -2.7886 -14.9099\nSe 7.6332 6.7314 -14.8866\nSe 9.0454 -6.0870 -14.6819\nSe -14.6381 5.0022 -14.6723\nSe 10.3812 3.4330 -14.6586\nSe -13.2259 -7.8163 -14.4676\nSe 11.7935 -9.3854 -14.4539\nSe -11.8901 1.7038 -14.4443\nSe 13.1293 0.1346 -14.4306\nSe -10.5542 11.2238 -14.4210\nSe -10.4778 -11.1147 -14.2396\nSe -9.1420 -1.5947 -14.2163\nSe -7.8062 7.9254 -14.1930\nSe -6.3940 -4.8931 -13.9883\nSe -5.0582 4.6270 -13.9650\nSe -3.7224 14.1470 -13.9417\nSe -3.6459 -8.1915 -13.7603\nSe -2.3101 1.3286 -13.7370\nSe -0.9743 10.8486 -13.7137\nSe -0.8979 -11.4899 -13.5323\nSe 0.4379 -1.9699 -13.5090\nSe 1.7737 7.5502 -13.4857\nSe 1.8501 -14.7883 -13.3043\nSe 3.1859 -5.2683 -13.2810\nSe 4.5218 4.2518 -13.2577\nSe 5.8576 13.7718 -13.2343\nSe 5.9340 -8.5667 -13.0530\nSe 7.2698 0.9534 -13.0297\nSe 8.6056 10.4734 -13.0063\nSe 8.6820 -11.8651 -12.8250\nSe -15.0015 -0.7759 -12.8154\nSe 10.0178 -2.3451 -12.8017\nSe -13.6657 8.7441 -12.7920\nSe 11.3536 7.1750 -12.7784\nSe -12.2535 -4.0743 -12.5874\nSe 12.7659 -5.6435 -12.5737\nSe -10.9176 5.4457 -12.5640\nSe 14.1017 3.8766 -12.5504\nSe -9.5054 -7.3727 -12.3594\nSe -8.1696 2.1473 -12.3360\nSe 16.8497 0.5782 -12.3224\nSe -6.8338 11.6673 -12.3127\nSe -6.7574 -10.6711 -12.1314\nSe -5.4216 -1.1511 -12.1080\nSe -4.0858 8.3689 -12.0847\nSe -4.0093 -13.9696 -11.9034\nSe -2.6735 -4.4495 -11.8801\nSe -1.3377 5.0705 -11.8567\nSe -0.0019 14.5906 -11.8334\nSe -1.2613 -17.2680 -11.6754\nSe 0.0745 -7.7479 -11.6521\nSe 1.4103 1.7721 -11.6287\nSe 2.7461 11.2921 -11.6054\nSe 2.8225 -11.0463 -11.4241\nSe 4.1584 -1.5263 -11.4007\nSe 5.4942 7.9937 -11.3774\nSe 5.5706 -14.3448 -11.1961\nSe 6.9064 -4.8247 -11.1727\nSe -16.7771 6.2645 -11.1631\nSe 8.2422 4.6953 -11.1494\nSe 9.5780 14.2154 -11.1261\nSe -15.3649 -6.5540 -10.9584\nSe 9.6544 -8.1231 -10.9447\nSe -14.0291 2.9660 -10.9351\nSe 10.9902 1.3969 -10.9214\nSe -12.6933 12.4861 -10.9118\nSe 12.3261 10.9169 -10.8981\nSe -12.6169 -9.8524 -10.7304\nSe 12.4025 -11.4215 -10.7168\nSe -11.2810 -0.3324 -10.7071\nSe 13.7383 -1.9015 -10.6934\nSe -9.9452 9.1877 -10.6838\nSe 15.0741 7.6185 -10.6701\nSe -9.8688 -13.1508 -10.5024\nSe -8.5330 -3.6308 -10.4791\nSe 16.4863 -5.1999 -10.4654\nSe -7.1972 5.8893 -10.4558\nSe 17.8221 4.3201 -10.4421\nSe -5.8614 15.4093 -10.4325\nSe -7.1208 -16.4492 -10.2744\nSe -5.7850 -6.9292 -10.2511\nSe -4.4492 2.5909 -10.2278\nSe -3.1133 12.1109 -10.2045\nSe -3.0369 -10.2276 -10.0231\nSe -1.7011 -0.7076 -9.9998\nSe -0.3653 8.8125 -9.9765\nSe 0.9705 18.3325 -9.9532\nSe -0.2889 -13.5260 -9.7951\nSe 1.0469 -4.0060 -9.7718\nSe 2.3827 5.5141 -9.7485\nSe 3.7186 15.0341 -9.7252\nSe 2.4591 -16.8244 -9.5671\nSe 3.7950 -7.3044 -9.5438\nSe 5.1308 2.2157 -9.5205\nSe 6.4666 11.7357 -9.4972\nSe 6.5430 -10.6028 -9.3158\nSe -17.1405 0.4864 -9.3062\nSe 7.8788 -1.0828 -9.2925\nSe -15.8047 10.0064 -9.2828\nSe 9.2146 8.4373 -9.2692\nSe 9.2910 -13.9012 -9.0878\nSe -14.3925 -2.8120 -9.0782\nSe 10.6268 -4.3812 -9.0645\nSe -13.0567 6.7080 -9.0548\nSe 11.9627 5.1389 -9.0412\nSe -11.6444 -6.1104 -8.8502\nSe 13.3749 -7.6796 -8.8365\nSe -10.3086 3.4096 -8.8269\nSe 14.7107 1.8405 -8.8132\nSe -8.9728 12.9296 -8.8035\nSe -8.8964 -9.4088 -8.6222\nSe 16.1229 -10.9780 -8.6085\nSe -7.5606 0.1112 -8.5989\nSe 17.4587 -1.4580 -8.5852\nSe -6.2248 9.6312 -8.5755\nSe -6.1484 -12.7073 -8.3942\nSe -4.8126 -3.1872 -8.3709\nSe -3.4767 6.3328 -8.3475\nSe -2.1409 15.8528 -8.3242\nSe -3.4003 -16.0057 -8.1662\nSe -2.0645 -6.4856 -8.1429\nSe -0.7287 3.0344 -8.1195\nSe 0.6071 12.5544 -8.0962\nSe -0.6523 -19.3041 -7.9382\nSe 0.6835 -9.7840 -7.9149\nSe 2.0193 -0.2640 -7.8916\nSe 3.3552 9.2560 -7.8682\nSe 4.6910 18.7761 -7.8449\nSe 3.4316 -13.0825 -7.6869\nSe 4.7674 -3.5624 -7.6636\nSe 6.1032 5.9576 -7.6402\nSe 7.4390 15.4776 -7.6169\nSe 6.1796 -16.3809 -7.4589\nSe -17.5039 -5.2917 -7.4492\nSe 7.5154 -6.8608 -7.4356\nSe -16.1681 4.2283 -7.4259\nSe 8.8512 2.6592 -7.4122\nSe 10.1870 12.1792 -7.3889\nSe -14.7559 -8.5901 -7.2212\nSe 10.2634 -10.1592 -7.2076\nSe -13.4201 0.9299 -7.1979\nSe 11.5993 -0.6392 -7.1842\nSe -12.0842 10.4500 -7.1746\nSe 12.9351 8.8808 -7.1609\nSe -12.0078 -11.8885 -6.9932\nSe 13.0115 -13.4577 -6.9796\nSe -10.6720 -2.3685 -6.9699\nSe 14.3473 -3.9376 -6.9562\nSe -9.3362 7.1516 -6.9466\nSe 15.6831 5.5824 -6.9329\nSe -8.0004 16.6716 -6.9233\nSe -9.2598 -15.1869 -6.7653\nSe -7.9240 -5.6669 -6.7419\nSe 17.0953 -7.2360 -6.7283\nSe -6.5882 3.8531 -6.7186\nSe 18.4311 2.2840 -6.7049\nSe -5.2524 13.3732 -6.6953\nSe -6.5118 -18.4853 -6.5373\nSe -5.1759 -8.9653 -6.5139\nSe -3.8401 0.5547 -6.4906\nSe -2.5043 10.0748 -6.4673\nSe -1.1685 19.5948 -6.4440\nSe -2.4279 -12.2637 -6.2859\nSe -1.0921 -2.7437 -6.2626\nSe 0.2437 6.7764 -6.2393\nSe 1.5795 16.2964 -6.2160\nSe 0.3201 -15.5621 -6.0579\nSe 1.6559 -6.0421 -6.0346\nSe 2.9918 3.4779 -6.0113\nSe 4.3276 12.9980 -5.9880\nSe 3.0682 -18.8605 -5.8300\nSe 4.4040 -9.3405 -5.8066\nSe -19.2795 1.7487 -5.7970\nSe 5.7398 0.1795 -5.7833\nSe 7.0756 9.6996 -5.7600\nSe 7.1520 -12.6389 -5.5786\nSe -16.5315 -1.5497 -5.5690\nSe 8.4878 -3.1189 -5.5553\nSe -15.1957 7.9703 -5.5457\nSe 9.8236 6.4012 -5.5320\nSe 11.1595 15.9212 -5.5087\nSe 9.9000 -15.9373 -5.3506\nSe -13.7835 -4.8481 -5.3410\nSe 11.2359 -6.4173 -5.3273\nSe -12.4476 4.6719 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4.4783 9.6681\nSe -7.3400 15.5675 9.6777\nSe -8.5994 -16.2910 9.8357\nSe -7.2635 -6.7710 9.8591\nSe -5.9277 2.7491 9.8824\nSe -4.5919 12.2691 9.9057\nSe -4.5155 -10.0694 10.0871\nSe -3.1797 -0.5494 10.1104\nSe -1.8439 8.9707 10.1337\nSe -0.5081 18.4907 10.1570\nSe -1.7675 -13.3678 10.3150\nSe -0.4317 -3.8478 10.3384\nSe 0.9042 5.6723 10.3617\nSe 2.2400 15.1923 10.3850\nSe 0.9806 -16.6662 10.5430\nSe 2.3164 -7.1462 10.5664\nSe 3.6522 2.3739 10.5897\nSe 4.9880 11.8939 10.6130\nSe 5.0644 -10.4446 10.7944\nSe 6.4002 -0.9246 10.8177\nSe 7.7360 8.5955 10.8410\nSe 7.8124 -13.7430 11.0224\nSe -15.8711 -2.6538 11.0320\nSe 9.1483 -4.2230 11.0457\nSe -14.5352 6.8662 11.0553\nSe 10.4841 5.2971 11.0690\nSe -13.1230 -5.9522 11.2600\nSe 11.8963 -7.5214 11.2737\nSe -11.7872 3.5678 11.2833\nSe 13.2321 1.9987 11.2970\nSe -10.4514 13.0878 11.3066\nSe -10.3750 -9.2506 11.4880\nSe -9.0392 0.2694 11.5113\nSe 15.9802 -1.2998 11.5250\nSe -7.7034 9.7894 11.5346\nSe -7.6269 -12.5491 11.7160\nSe -6.2911 -3.0290 11.7393\nSe -4.9553 6.4910 11.7626\nSe -3.6195 16.0110 11.7860\nSe -4.8789 -15.8475 11.9440\nSe -3.5431 -6.3274 11.9673\nSe -2.2073 3.1926 11.9906\nSe -0.8715 12.7126 12.0140\nSe -0.7951 -9.6258 12.1953\nSe 0.5408 -0.1058 12.2186\nSe 1.8766 9.4142 12.2419\nSe 1.9530 -12.9243 12.4233\nSe 3.2888 -3.4042 12.4466\nSe 4.6246 6.1158 12.4699\nSe 5.9604 15.6358 12.4933\nSe 4.7010 -16.2227 12.6513\nSe 6.0368 -6.7026 12.6746\nSe 7.3726 2.8174 12.6979\nSe 8.7085 12.3374 12.7213\nSe 8.7849 -10.0010 12.9026\nSe -14.8986 1.0881 12.9123\nSe 10.1207 -0.4810 12.9259\nSe 11.4565 9.0390 12.9493\nSe -12.1506 -2.2103 13.1403\nSe 12.8687 -3.7794 13.1539\nSe -10.8148 7.3098 13.1636\nSe 14.2045 5.7406 13.1773\nSe -9.4026 -5.5087 13.3682\nSe -8.0668 4.0113 13.3916\nSe -6.7309 13.5314 13.4149\nSe -6.6545 -8.8071 13.5962\nSe -5.3187 0.7129 13.6196\nSe -3.9829 10.2330 13.6429\nSe -3.9065 -12.1055 13.8242\nSe -2.5707 -2.5855 13.8476\nSe -1.2349 6.9346 13.8709\nSe -1.1585 -15.4039 14.0522\nSe 0.1774 -5.8839 14.0756\nSe 1.5132 3.6361 14.0989\nSe 2.8490 13.1562 14.1222\nSe 2.9254 -9.1823 14.3035\nSe 4.2612 0.3377 14.3269\nSe 5.5970 9.8578 14.3502\nSe 5.6734 -12.4807 14.5315\nSe 7.0092 -2.9607 14.5549\nSe 8.3451 6.5594 14.5782\nSe 9.7573 -6.2591 14.7829\nSe -13.9262 4.8301 14.7925\nSe 11.0931 3.2609 14.8062\nSe -12.5140 -7.9884 14.9972\nSe -11.1782 1.5317 15.0205\nSe 13.8411 -0.0375 15.0342\nSe -9.8424 11.0517 15.0438\nSe -9.7660 -11.2868 15.2252\nSe -8.4302 -1.7667 15.2485\nSe -7.0943 7.7533 15.2718\nSe -5.6821 -5.0651 15.4765\nSe -4.3463 4.4549 15.4998\nSe -3.0105 13.9749 15.5231\nSe -2.9341 -8.3636 15.7045\nSe -1.5983 1.1565 15.7278\nSe -0.2625 10.6765 15.7511\nSe -0.1860 -11.6620 15.9325\nSe 1.1498 -2.1419 15.9558\nSe 2.4856 7.3781 15.9791\nSe 3.8978 -5.4403 16.1838\nSe 5.2336 4.0797 16.2071\nSe 6.6458 -8.7387 16.4118\nSe 7.9817 0.7813 16.4351\nSe 10.7297 -2.5171 16.6631\nSe -11.5416 -4.2464 16.8774\nSe -10.2058 5.2736 16.9008\nSe -8.7936 -7.5448 17.1054\nSe -7.4577 1.9752 17.1288\nSe -6.0455 -10.8432 17.3334\nSe -4.7097 -1.3232 17.3567\nSe -3.3739 8.1969 17.3801\nSe -1.9617 -4.6216 17.5847\nSe -0.6259 4.8984 17.6081\nSe 0.7864 -7.9200 17.8127\nSe 2.1222 1.6000 17.8361\nSe 3.4580 11.1201 17.8594\nSe 4.8702 -1.6984 18.0641\nSe 6.2060 7.8217 18.0874\nSe 7.6183 -4.9968 18.2920\nSe 8.9541 4.5232 18.3154\nSe -7.8211 -3.8028 18.9857\nSe -6.4853 5.7172 19.0090\nSe -5.0731 -7.1013 19.2137\nSe -3.7373 2.4188 19.2370\nSe -0.9893 -0.8796 19.4650\nSe 0.3466 8.6404 19.4883\nSe 1.7588 -4.1780 19.6930\nSe 3.0946 5.3420 19.7163\nSe 5.8426 2.0436 19.9443\n" }, { "name": "CdSe-QD-E.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/qdots/CdSe-QD-E.xyz", "sha256": "a88b7448c3660bfa12c4a124a26b721b8914d43ceb6ef8af3d22810dcf7b95e3", "chars": 61608 } ], "options": [ { "label": "A", "value": "CdSe-QD-D.xyz" }, { "label": "B", "value": "CdSe-QD-C.xyz" }, { "label": "C", "value": "CdSe-QD-B.xyz" }, { "label": "D", "value": "CdSe-QD-E.xyz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QD-DES-565", "family": "qdot_design", "ability": "design", "question": "The four XYZ files list every atom of four model zinc-blende CdSe nanocrystals (no ligands; angstrom). Use the empirical CdSe sizing curve of Yu et al. (Chem. Mater. 2003): D = 1.6122e-9·λ⁴ − 2.6575e-6·λ³ + 1.6242e-3·λ² − 0.4277·λ + 41.57, with D the particle diameter in nm and λ the wavelength of the first excitonic absorption peak in nm (valid for 400–700 nm), and its extinction law ε = 5857·D^2.65 M⁻¹ cm⁻¹ at that peak. Take D as the largest distance between any two atoms of the supplied nanocrystal. Model conditions: each nanocrystal is an ideal spherical cut from bulk zinc-blende CdSe (assumed lattice constant 6.08 Å) without ligands, surface relaxation or shape anisotropy; the empirical curves above were calibrated by Yu et al. on real nanocrystals whose sizes were measured by TEM, and are applied here to these ideal particles. You must choose one nanocrystal for a device such that it is the smallest particle whose first excitonic absorption peak lies at or beyond 565 nm. Which file should you choose?", "scope": "按论文经验曲线出题；纳米晶为本项目构建的模型（理想闪锌矿球形切割，a = 6.08 Å，无配体），不是实测结构。", "inputs": [ { "name": "CdSe-QD-A.xyz", "format": "xyz", "unit": "angstrom", "text": "420\nModel zinc-blende CdSe nanocrystal CdSe-QD-A (spherical cut, no ligands), angstrom\nCd 0.0856 2.5616 -13.0673\nCd 4.3177 -3.5605 -12.8252\nCd 4.2487 2.4627 -11.9986\nCd -2.4975 -0.6895 -11.9535\nCd 1.7346 -6.8117 -11.7114\nCd -2.5665 5.3336 -11.1268\nCd 8.4118 2.3637 -10.9298\nCd 1.6656 -0.7885 -10.8847\nCd -5.0806 -3.9407 -10.8397\nCd 5.8977 -6.9106 -10.6427\nCd 1.5966 5.2346 -10.0581\nCd -5.1496 2.0824 -10.0130\nCd 5.8287 -0.8875 -9.8160\nCd -0.9175 -4.0397 -9.7709\nCd -5.2187 8.1056 -9.1863\nCd 5.7596 5.1357 -8.9893\nCd -0.9866 1.9835 -8.9443\nCd -7.7328 -1.1687 -8.8992\nCd 9.9917 -0.9865 -8.7473\nCd 3.2455 -4.1387 -8.7022\nCd -3.5007 -7.2909 -8.6571\nCd -1.0556 8.0066 -8.1176\nCd -7.8018 4.8544 -8.0725\nCd 9.9227 5.0367 -7.9206\nCd 3.1765 1.8845 -7.8755\nCd -3.5697 -1.2677 -7.8304\nCd -10.3159 -4.4199 -7.7854\nCd 7.4086 -4.2376 -7.6335\nCd 0.6624 -7.3898 -7.5884\nCd 3.1075 7.9076 -7.0489\nCd -3.6387 4.7554 -7.0038\nCd -10.3849 1.6032 -6.9587\nCd 7.3396 1.7855 -6.8068\nCd 0.5934 -1.3667 -6.7617\nCd -6.1528 -4.5189 -6.7166\nCd 11.5717 -4.3366 -6.5648\nCd 4.8255 -7.4888 -6.5197\nCd -1.9207 -10.6410 -6.4746\nCd -3.7077 10.7786 -6.1771\nCd 7.2706 7.8087 -5.9801\nCd 0.5244 4.6565 -5.9350\nCd -6.2218 1.5043 -5.8900\nCd 11.5027 1.6866 -5.7381\nCd 4.7565 -1.4657 -5.6930\nCd -1.9897 -4.6179 -5.6479\nCd -8.7359 -7.7701 -5.6028\nCd 8.9886 -7.5878 -5.4509\nCd 2.2424 -10.7400 -5.4059\nCd 0.4553 10.6796 -5.1084\nCd -6.2909 7.5274 -5.0633\nCd 4.6874 4.5575 -4.8663\nCd -2.0588 1.4053 -4.8212\nCd -8.8049 -1.7469 -4.7761\nCd 8.9196 -1.5646 -4.6243\nCd 2.1734 -4.7168 -4.5792\nCd -4.5728 -7.8690 -4.5341\nCd 6.4055 -10.8389 -4.3371\nCd 4.6184 10.5806 -4.0397\nCd -2.1278 7.4284 -3.9946\nCd -8.8740 4.2762 -3.9495\nCd 8.8505 4.4585 -3.7976\nCd 2.1043 1.3063 -3.7525\nCd -4.6419 -1.8459 -3.7074\nCd -11.3881 -4.9981 -3.6623\nCd 13.0826 -1.6636 -3.5555\nCd 6.3364 -4.8158 -3.5105\nCd -0.4098 -7.9680 -3.4654\nCd -7.1560 -11.1202 -3.4203\nCd -2.1968 13.4516 -3.1679\nCd -8.9430 10.2994 -3.1228\nCd 8.7815 10.4817 -2.9709\nCd 2.0353 7.3295 -2.9258\nCd -4.7109 4.1773 -2.8807\nCd -11.4571 1.0251 -2.8357\nCd 13.0136 4.3596 -2.7289\nCd 6.2674 1.2074 -2.6838\nCd -0.4788 -1.9449 -2.6387\nCd -7.2250 -5.0971 -2.5936\nCd 10.4995 -4.9148 -2.4417\nCd 3.7533 -8.0670 -2.3966\nCd -2.9929 -11.2192 -2.3516\nCd 1.9663 13.3526 -2.0992\nCd -4.7799 10.2004 -2.0541\nCd -11.5261 7.0482 -2.0090\nCd 6.1984 7.2305 -1.8571\nCd -0.5478 4.0783 -1.8120\nCd -7.2940 0.9261 -1.7669\nCd 10.4305 1.1084 -1.6151\nCd 3.6843 -2.0438 -1.5700\nCd -3.0619 -5.1960 -1.5249\nCd -9.8081 -8.3482 -1.4798\nCd 7.9164 -8.1659 -1.3279\nCd 1.1702 -11.3181 -1.2828\nCd -0.6168 10.1014 -0.9854\nCd -7.3630 6.9492 -0.9403\nCd 10.3615 7.1315 -0.7884\nCd 3.6153 3.9793 -0.7433\nCd -3.1309 0.8271 -0.6982\nCd -9.8771 -2.3251 -0.6531\nCd 7.8474 -2.1428 -0.5012\nCd 1.1012 -5.2950 -0.4562\nCd -5.6450 -8.4472 -0.4111\nCd 5.3333 -11.4171 -0.2141\nCd 3.5462 10.0025 0.0834\nCd -3.2000 6.8503 0.1285\nCd -9.9462 3.6981 0.1736\nCd 7.7783 3.8804 0.3254\nCd 1.0321 0.7282 0.3705\nCd -5.7141 -2.4241 0.4156\nCd -12.4603 -5.5763 0.4607\nCd 12.0104 -2.2418 0.5675\nCd 5.2643 -5.3940 0.6126\nCd -1.4819 -8.5462 0.6577\nCd -3.2690 12.8734 0.9551\nCd -10.0152 9.7212 1.0002\nCd 7.7093 9.9035 1.1521\nCd 0.9631 6.7513 1.1972\nCd -5.7831 3.5991 1.2423\nCd -12.5293 0.4469 1.2874\nCd 11.9414 3.7814 1.3942\nCd 5.1952 0.6292 1.4392\nCd -1.5510 -2.5230 1.4843\nCd -8.2972 -5.6752 1.5294\nCd 9.4273 -5.4929 1.6813\nCd 2.6811 -8.6451 1.7264\nCd -4.0651 -11.7973 1.7715\nCd 0.8941 12.7744 2.0239\nCd -5.8521 9.6222 2.0689\nCd 5.1262 6.6523 2.2659\nCd -1.6200 3.5001 2.3110\nCd -8.3662 0.3479 2.3561\nCd 9.3583 0.5302 2.5080\nCd 2.6121 -2.6220 2.5531\nCd -4.1341 -5.7742 2.5981\nCd 6.8442 -8.7441 2.7951\nCd 0.0980 -11.8963 2.8402\nCd 5.0572 12.6755 3.0926\nCd -1.6890 9.5233 3.1377\nCd -8.4352 6.3711 3.1828\nCd 9.2893 6.5534 3.3346\nCd 2.5431 3.4012 3.3797\nCd -4.2031 0.2490 3.4248\nCd -10.9493 -2.9033 3.4699\nCd 13.5214 0.4312 3.5767\nCd 6.7752 -2.7210 3.6218\nCd 0.0290 -5.8732 3.6669\nCd -6.7172 -9.0254 3.7120\nCd 4.2611 -11.9953 3.9089\nCd 2.4740 9.4243 4.2064\nCd -4.2722 6.2721 4.2515\nCd -11.0184 3.1199 4.2966\nCd 6.7062 3.3022 4.4485\nCd -0.0400 0.1500 4.4935\nCd -6.7862 -3.0022 4.5386\nCd 10.9383 -2.8199 4.6905\nCd 4.1921 -5.9721 4.7356\nCd -2.5541 -9.1243 4.7807\nCd -4.3412 12.2952 5.0782\nCd 6.6371 9.3253 5.2751\nCd -0.1091 6.1731 5.3202\nCd -6.8553 3.0209 5.3653\nCd 10.8692 3.2032 5.5172\nCd 4.1230 0.0510 5.5623\nCd -2.6232 -3.1012 5.6074\nCd -9.3694 -6.2534 5.6524\nCd 8.3551 -6.0711 5.8043\nCd 1.6089 -9.2233 5.8494\nCd -0.1781 12.1963 6.1469\nCd -6.9243 9.0441 6.1920\nCd 4.0540 6.0742 6.3889\nCd -2.6922 2.9220 6.4340\nCd -9.4384 -0.2302 6.4791\nCd 8.2861 -0.0480 6.6310\nCd 1.5399 -3.2002 6.6761\nCd -5.2063 -6.3524 6.7212\nCd 5.7720 -9.3223 6.9181\nCd -2.7612 8.9451 7.2607\nCd -9.5074 5.7929 7.3058\nCd 8.2171 5.9752 7.4577\nCd 1.4709 2.8230 7.5028\nCd -5.2753 -0.3292 7.5478\nCd 5.7030 -3.2991 7.7448\nCd -1.0432 -6.4513 7.7899\nCd 1.4019 8.8461 8.3294\nCd -5.3443 5.6939 8.3745\nCd 5.6340 2.7240 8.5715\nCd -1.1122 -0.4282 8.6166\nCd -7.8584 -3.5804 8.6617\nCd 9.8661 -3.3981 8.8135\nCd 3.1199 -6.5503 8.8586\nCd -3.6263 -9.7025 8.9037\nCd 5.5649 8.7472 9.3981\nCd -1.1813 5.5950 9.4432\nCd -7.9275 2.4428 9.4883\nCd 9.7970 2.6250 9.6402\nCd 3.0508 -0.5272 9.6853\nCd -3.6954 -3.6794 9.7304\nCd 7.2830 -6.6493 9.9273\nCd 0.5368 -9.8015 9.9724\nCd 2.9818 5.4960 10.5120\nCd -3.7644 2.3438 10.5571\nCd 7.2139 -0.6261 10.7540\nCd 0.4677 -3.7783 10.7991\nCd 0.3987 2.2448 11.6258\nCd -6.3475 -0.9074 11.6709\nCd 4.6308 -3.8773 11.8678\nCd -2.1154 -7.0295 11.9129\nCd 4.5618 2.1458 12.6945\nCd -2.1844 -1.0064 12.7396\nCd 1.9787 -1.1053 13.8083\nSe -1.9787 1.1053 -13.8083\nSe 2.1844 1.0064 -12.7396\nSe -4.5618 -2.1458 -12.6945\nSe 2.1154 7.0295 -11.9129\nSe -4.6308 3.8773 -11.8678\nSe 6.3475 0.9074 -11.6709\nSe -0.3987 -2.2448 -11.6258\nSe -0.4677 3.7783 -10.7991\nSe -7.2139 0.6261 -10.7540\nSe 3.7644 -2.3438 -10.5571\nSe -2.9818 -5.4960 -10.5120\nSe -0.5368 9.8015 -9.9724\nSe -7.2830 6.6493 -9.9273\nSe 3.6954 3.6794 -9.7304\nSe -3.0508 0.5272 -9.6853\nSe -9.7970 -2.6250 -9.6402\nSe 7.9275 -2.4428 -9.4883\nSe 1.1813 -5.5950 -9.4432\nSe -5.5649 -8.7472 -9.3981\nSe 3.6263 9.7025 -8.9037\nSe -3.1199 6.5503 -8.8586\nSe -9.8661 3.3981 -8.8135\nSe 7.8584 3.5804 -8.6617\nSe 1.1122 0.4282 -8.6166\nSe -5.6340 -2.7240 -8.5715\nSe 5.3443 -5.6939 -8.3745\nSe -1.4019 -8.8461 -8.3294\nSe 1.0432 6.4513 -7.7899\nSe -5.7030 3.2991 -7.7448\nSe 5.2753 0.3292 -7.5478\nSe -1.4709 -2.8230 -7.5028\nSe -8.2171 -5.9752 -7.4577\nSe 9.5074 -5.7929 -7.3058\nSe 2.7612 -8.9451 -7.2607\nSe -5.7720 9.3223 -6.9181\nSe 5.2063 6.3524 -6.7212\nSe -1.5399 3.2002 -6.6761\nSe -8.2861 0.0480 -6.6310\nSe 9.4384 0.2302 -6.4791\nSe 2.6922 -2.9220 -6.4340\nSe -4.0540 -6.0742 -6.3889\nSe 6.9243 -9.0441 -6.1920\nSe 0.1781 -12.1963 -6.1469\nSe -1.6089 9.2233 -5.8494\nSe -8.3551 6.0711 -5.8043\nSe 9.3694 6.2534 -5.6524\nSe 2.6232 3.1012 -5.6074\nSe -4.1230 -0.0510 -5.5623\nSe -10.8692 -3.2032 -5.5172\nSe 6.8553 -3.0209 -5.3653\nSe 0.1091 -6.1731 -5.3202\nSe -6.6371 -9.3253 -5.2751\nSe 4.3412 -12.2952 -5.0782\nSe 2.5541 9.1243 -4.7807\nSe -4.1921 5.9721 -4.7356\nSe -10.9383 2.8199 -4.6905\nSe 6.7862 3.0022 -4.5386\nSe 0.0400 -0.1500 -4.4935\nSe -6.7062 -3.3022 -4.4485\nSe 11.0184 -3.1199 -4.2966\nSe 4.2722 -6.2721 -4.2515\nSe -2.4740 -9.4243 -4.2064\nSe -4.2611 11.9953 -3.9089\nSe 6.7172 9.0254 -3.7120\nSe -0.0290 5.8732 -3.6669\nSe -6.7752 2.7210 -3.6218\nSe -13.5214 -0.4312 -3.5767\nSe 10.9493 2.9033 -3.4699\nSe 4.2031 -0.2490 -3.4248\nSe -2.5431 -3.4012 -3.3797\nSe -9.2893 -6.5534 -3.3346\nSe 8.4352 -6.3711 -3.1828\nSe 1.6890 -9.5233 -3.1377\nSe -5.0572 -12.6755 -3.0926\nSe -0.0980 11.8963 -2.8402\nSe -6.8442 8.7441 -2.7951\nSe 4.1341 5.7742 -2.5981\nSe -2.6121 2.6220 -2.5531\nSe -9.3583 -0.5302 -2.5080\nSe 8.3662 -0.3479 -2.3561\nSe 1.6200 -3.5001 -2.3110\nSe -5.1262 -6.6523 -2.2659\nSe 5.8521 -9.6222 -2.0689\nSe -0.8941 -12.7744 -2.0239\nSe 4.0651 11.7973 -1.7715\nSe -2.6811 8.6451 -1.7264\nSe -9.4273 5.4929 -1.6813\nSe 8.2972 5.6752 -1.5294\nSe 1.5510 2.5230 -1.4843\nSe -5.1952 -0.6292 -1.4392\nSe -11.9414 -3.7814 -1.3942\nSe 12.5293 -0.4469 -1.2874\nSe 5.7831 -3.5991 -1.2423\nSe -0.9631 -6.7513 -1.1972\nSe -7.7093 -9.9035 -1.1521\nSe 10.0152 -9.7212 -1.0002\nSe 3.2690 -12.8734 -0.9551\nSe 1.4819 8.5462 -0.6577\nSe -5.2643 5.3940 -0.6126\nSe -12.0104 2.2418 -0.5675\nSe 12.4603 5.5763 -0.4607\nSe 5.7141 2.4241 -0.4156\nSe -1.0321 -0.7282 -0.3705\nSe -7.7783 -3.8804 -0.3254\nSe 9.9462 -3.6981 -0.1736\nSe 3.2000 -6.8503 -0.1285\nSe -3.5462 -10.0025 -0.0834\nSe -5.3333 11.4171 0.2141\nSe 5.6450 8.4472 0.4111\nSe -1.1012 5.2950 0.4562\nSe -7.8474 2.1428 0.5012\nSe 9.8771 2.3251 0.6531\nSe 3.1309 -0.8271 0.6982\nSe -3.6153 -3.9793 0.7433\nSe -10.3615 -7.1315 0.7884\nSe 7.3630 -6.9492 0.9403\nSe 0.6168 -10.1014 0.9854\nSe -1.1702 11.3181 1.2828\nSe -7.9164 8.1659 1.3279\nSe 9.8081 8.3482 1.4798\nSe 3.0619 5.1960 1.5249\nSe -3.6843 2.0438 1.5700\nSe -10.4305 -1.1084 1.6151\nSe 7.2940 -0.9261 1.7669\nSe 0.5478 -4.0783 1.8120\nSe -6.1984 -7.2305 1.8571\nSe 11.5261 -7.0482 2.0090\nSe 4.7799 -10.2004 2.0541\nSe -1.9663 -13.3526 2.0992\nSe 2.9929 11.2192 2.3516\nSe -3.7533 8.0670 2.3966\nSe -10.4995 4.9148 2.4417\nSe 7.2250 5.0971 2.5936\nSe 0.4788 1.9449 2.6387\nSe -6.2674 -1.2074 2.6838\nSe -13.0136 -4.3596 2.7289\nSe 11.4571 -1.0251 2.8357\nSe 4.7109 -4.1773 2.8807\nSe -2.0353 -7.3295 2.9258\nSe -8.7815 -10.4817 2.9709\nSe 8.9430 -10.2994 3.1228\nSe 2.1968 -13.4516 3.1679\nSe 7.1560 11.1202 3.4203\nSe 0.4098 7.9680 3.4654\nSe -6.3364 4.8158 3.5105\nSe -13.0826 1.6636 3.5555\nSe 11.3881 4.9981 3.6623\nSe 4.6419 1.8459 3.7074\nSe -2.1043 -1.3063 3.7525\nSe -8.8505 -4.4585 3.7976\nSe 8.8740 -4.2762 3.9495\nSe 2.1278 -7.4284 3.9946\nSe -4.6184 -10.5806 4.0397\nSe -6.4055 10.8389 4.3371\nSe 4.5728 7.8690 4.5341\nSe -2.1734 4.7168 4.5792\nSe -8.9196 1.5646 4.6243\nSe 8.8049 1.7469 4.7761\nSe 2.0588 -1.4053 4.8212\nSe -4.6874 -4.5575 4.8663\nSe 6.2909 -7.5274 5.0633\nSe -0.4553 -10.6796 5.1084\nSe -2.2424 10.7400 5.4059\nSe -8.9886 7.5878 5.4509\nSe 8.7359 7.7701 5.6028\nSe 1.9897 4.6179 5.6479\nSe -4.7565 1.4657 5.6930\nSe -11.5027 -1.6866 5.7381\nSe 6.2218 -1.5043 5.8900\nSe -0.5244 -4.6565 5.9350\nSe -7.2706 -7.8087 5.9801\nSe 3.7077 -10.7786 6.1771\nSe 1.9207 10.6410 6.4746\nSe -4.8255 7.4888 6.5197\nSe -11.5717 4.3366 6.5648\nSe 6.1528 4.5189 6.7166\nSe -0.5934 1.3667 6.7617\nSe -7.3396 -1.7855 6.8068\nSe 10.3849 -1.6032 6.9587\nSe 3.6387 -4.7554 7.0038\nSe -3.1075 -7.9076 7.0489\nSe -0.6624 7.3898 7.5884\nSe -7.4086 4.2376 7.6335\nSe 10.3159 4.4199 7.7854\nSe 3.5697 1.2677 7.8304\nSe -3.1765 -1.8845 7.8755\nSe -9.9227 -5.0367 7.9206\nSe 7.8018 -4.8544 8.0725\nSe 1.0556 -8.0066 8.1176\nSe 3.5007 7.2909 8.6571\nSe -3.2455 4.1387 8.7022\nSe -9.9917 0.9865 8.7473\nSe 7.7328 1.1687 8.8992\nSe 0.9866 -1.9835 8.9443\nSe -5.7596 -5.1357 8.9893\nSe 5.2187 -8.1056 9.1863\nSe 0.9175 4.0397 9.7709\nSe -5.8287 0.8875 9.8160\nSe 5.1496 -2.0824 10.0130\nSe -1.5966 -5.2346 10.0581\nSe -5.8977 6.9106 10.6427\nSe 5.0806 3.9407 10.8397\nSe -1.6656 0.7885 10.8847\nSe -8.4118 -2.3637 10.9298\nSe 2.5665 -5.3336 11.1268\nSe -1.7346 6.8117 11.7114\nSe 2.4975 0.6895 11.9535\nSe -4.2487 -2.4627 11.9986\nSe -4.3177 3.5605 12.8252\nSe -0.0856 -2.5616 13.0673\n" }, { "name": "CdSe-QD-B.xyz", "format": "xyz", "unit": "angstrom", "text": "690\nModel zinc-blende CdSe nanocrystal CdSe-QD-B (spherical cut, no ligands), angstrom\nCd -3.6668 0.8745 -15.9853\nCd 0.1799 -3.8240 -15.6794\nCd -3.3708 5.0990 -15.2439\nCd 0.4759 0.4004 -14.9380\nCd 4.3226 -4.2981 -14.6321\nCd 0.7719 4.6249 -14.1967\nCd -6.6716 -1.4548 -13.9781\nCd 4.6186 -0.0736 -13.8908\nCd -2.8249 -6.1533 -13.6722\nCd 1.0679 8.8494 -13.4553\nCd -6.3756 2.7696 -13.2368\nCd 4.9146 4.1508 -13.1494\nCd -2.5289 -1.9289 -12.9309\nCd 8.7612 -0.5477 -12.8435\nCd 1.3178 -6.6274 -12.6249\nCd -6.0796 6.9941 -12.4955\nCd 5.2106 8.3753 -12.4081\nCd -2.2329 2.2956 -12.1895\nCd 9.0572 3.6768 -12.1021\nCd -9.6763 -3.7842 -11.9710\nCd 1.6138 -2.4029 -11.8836\nCd -5.8297 -8.4827 -11.6651\nCd 5.4604 -7.1014 -11.5777\nCd -1.9369 6.5200 -11.4482\nCd -9.3803 0.4403 -11.2296\nCd 1.9098 1.8215 -11.1423\nCd -5.5337 -4.2582 -10.9237\nCd 5.7565 -2.8770 -10.8363\nCd -1.6409 10.7445 -10.7068\nCd -1.6870 -8.9567 -10.6178\nCd 9.6031 -7.5755 -10.5304\nCd -9.0843 4.6647 -10.4883\nCd 2.2058 6.0460 -10.4009\nCd -5.2377 -0.0338 -10.1824\nCd 6.0525 1.3475 -10.0950\nCd -1.3910 -4.7323 -9.8765\nCd 9.8991 -3.3510 -9.7891\nCd -8.7883 8.8892 -9.7470\nCd 2.5018 10.2704 -9.6596\nCd 2.4557 -9.4308 -9.5705\nCd -4.9417 4.1907 -9.4410\nCd 6.3485 5.5719 -9.3537\nCd -12.3851 -1.8890 -9.2225\nCd -1.0950 -0.5078 -9.1351\nCd 10.1951 0.8734 -9.0477\nCd -8.5385 -6.5876 -8.9166\nCd 2.7517 -5.2063 -8.8292\nCd -4.6457 8.4151 -8.6997\nCd 6.6445 9.7964 -8.6123\nCd -4.6918 -11.2861 -8.6106\nCd 6.5983 -9.9048 -8.5233\nCd -12.0891 2.3354 -8.4812\nCd -0.7990 3.7166 -8.3938\nCd 10.4911 5.0979 -8.3064\nCd -8.2425 -2.3631 -8.1752\nCd 3.0477 -0.9819 -8.0878\nCd 14.3378 0.3994 -8.0005\nCd -4.3497 12.6396 -7.9584\nCd -4.3958 -7.0616 -7.8693\nCd 6.8943 -5.6804 -7.7819\nCd -11.7931 6.5599 -7.7398\nCd -0.5030 7.9411 -7.6524\nCd 10.7871 9.3223 -7.5651\nCd -0.5491 -11.7601 -7.5634\nCd -7.9465 1.8614 -7.4339\nCd 3.3437 3.2426 -7.3465\nCd -4.0998 -2.8372 -7.1280\nCd 7.1903 -1.4559 -7.0406\nCd -0.2070 12.1655 -6.9111\nCd -11.5433 -8.9169 -6.9094\nCd -0.2531 -7.5357 -6.8220\nCd 11.0370 -6.1544 -6.7347\nCd -7.6505 6.0858 -6.6926\nCd 3.6397 7.4670 -6.6052\nCd 3.5935 -12.2342 -6.5161\nCd -15.0939 0.0061 -6.4740\nCd -3.8038 1.3873 -6.3866\nCd 7.4863 2.7685 -6.2992\nCd -11.2473 -4.6924 -6.1681\nCd 0.0429 -3.3112 -6.0807\nCd 11.3330 -1.9300 -5.9933\nCd -7.3545 10.3103 -5.9512\nCd 3.9357 11.6915 -5.8638\nCd -7.4006 -9.3909 -5.8622\nCd 3.8895 -8.0097 -5.7748\nCd -14.7979 4.2305 -5.7327\nCd -3.5078 5.6118 -5.6453\nCd 7.7823 6.9930 -5.5579\nCd -3.5539 -14.0894 -5.5562\nCd 7.7362 -12.7082 -5.4688\nCd -10.9513 -0.4680 -5.4267\nCd 0.3389 0.9132 -5.3394\nCd 11.6290 2.2945 -5.2520\nCd -7.1046 -5.1665 -5.1208\nCd 4.1855 -3.7853 -5.0334\nCd 15.4757 -2.4040 -4.9460\nCd -3.2118 9.8362 -4.9039\nCd 8.0783 11.2174 -4.8166\nCd -3.2579 -9.8650 -4.8149\nCd 8.0322 -8.4838 -4.7275\nCd -10.6552 3.7565 -4.6854\nCd 0.6349 5.1377 -4.5980\nCd 11.9250 6.5189 -4.5106\nCd 0.5888 -14.5635 -4.5090\nCd -6.8086 -0.9420 -4.3795\nCd 4.4815 0.4392 -4.2921\nCd 15.7717 1.8204 -4.2047\nCd -2.9158 14.0607 -4.1626\nCd -14.2520 -7.0218 -4.1609\nCd -2.9619 -5.6405 -4.0735\nCd 8.3282 -4.2593 -3.9862\nCd -10.3592 7.9809 -3.9441\nCd 0.9309 9.3622 -3.8567\nCd -10.4054 -11.7203 -3.8550\nCd 0.8848 -10.3390 -3.7676\nCd 12.1749 -8.9578 -3.6802\nCd -6.5126 3.2824 -3.6381\nCd 4.7775 4.6636 -3.5508\nCd 4.7314 -15.0376 -3.4617\nCd -13.9560 -2.7973 -3.4196\nCd -2.6659 -1.4161 -3.3322\nCd 8.6242 -0.0349 -3.2448\nCd -10.0632 12.2054 -3.2027\nCd 1.2269 13.5866 -3.1153\nCd -10.1094 -7.4958 -3.1137\nCd 1.1808 -6.1146 -3.0263\nCd 12.4709 -4.7334 -2.9389\nCd -6.2166 7.5069 -2.8968\nCd 5.0736 8.8881 -2.8094\nCd -6.2627 -12.1943 -2.8077\nCd 5.0274 -10.8131 -2.7204\nCd -13.6600 1.4271 -2.6783\nCd -2.3699 2.8084 -2.5909\nCd 8.9202 4.1896 -2.5035\nCd -9.8134 -3.2714 -2.3723\nCd 1.4768 -1.8901 -2.2849\nCd 12.7669 -0.5089 -2.1976\nCd -5.9206 11.7313 -2.1555\nCd 5.3696 13.1126 -2.0681\nCd -5.9667 -7.9699 -2.0664\nCd 5.3234 -6.5886 -1.9790\nCd -13.3640 5.6516 -1.9369\nCd -2.0739 7.0328 -1.8495\nCd 9.2162 8.4140 -1.7621\nCd -2.1200 -12.6684 -1.7605\nCd 9.1701 -11.2872 -1.6731\nCd -9.5174 0.9531 -1.6310\nCd 1.7728 2.3343 -1.5436\nCd 13.0629 3.7155 -1.4562\nCd -5.6707 -3.7454 -1.3251\nCd 5.6194 -2.3642 -1.2377\nCd -13.0680 9.8760 -1.1956\nCd -1.7779 11.2573 -1.1082\nCd -13.1142 -9.8251 -1.1065\nCd 9.5122 12.6385 -1.0208\nCd -1.8240 -8.4439 -1.0191\nCd 9.4661 -7.0627 -0.9317\nCd -9.2214 5.1775 -0.8896\nCd 2.0688 6.5588 -0.8023\nCd 13.3589 7.9400 -0.7149\nCd 2.0226 -13.1424 -0.7132\nCd -5.3747 0.4790 -0.5837\nCd 5.9154 1.8603 -0.4963\nCd -1.4819 15.4817 -0.3669\nCd -12.8182 -5.6007 -0.3652\nCd -1.5280 -4.2195 -0.2778\nCd 9.7621 -2.8382 -0.1904\nCd -8.9254 9.4020 -0.1483\nCd 2.3648 10.7832 -0.0609\nCd -8.9715 -10.2992 -0.0592\nCd 2.3186 -8.9180 0.0281\nCd 13.6088 -7.5368 0.1155\nCd -5.0787 4.7035 0.1576\nCd 6.2114 6.0847 0.2450\nCd -5.1248 -14.9977 0.2467\nCd 6.1653 -13.6165 0.3341\nCd -12.5222 -1.3762 0.3762\nCd -1.2320 0.0050 0.4635\nCd 10.0581 1.3862 0.5509\nCd -8.6294 13.6264 0.5930\nCd 2.6608 15.0077 0.6804\nCd -8.6755 -6.0748 0.6821\nCd 2.6146 -4.6935 0.7695\nCd 13.9048 -3.3123 0.8569\nCd -4.7827 8.9279 0.8990\nCd 6.5074 10.3092 0.9863\nCd -4.8288 -10.7733 0.9880\nCd 6.4613 -9.3920 1.0754\nCd -12.2262 2.8482 1.1175\nCd -0.9360 4.2294 1.2049\nCd 10.3541 5.6107 1.2923\nCd -0.9822 -15.4718 1.2939\nCd -8.3795 -1.8503 1.4234\nCd 2.9106 -0.4691 1.5108\nCd 14.2008 0.9122 1.5982\nCd -4.4867 13.1524 1.6403\nCd 6.8034 14.5336 1.7277\nCd -4.5328 -6.5488 1.7294\nCd 6.7573 -5.1676 1.8167\nCd -11.9302 7.0727 1.8588\nCd -0.6400 8.4539 1.9462\nCd 10.6501 9.8351 2.0336\nCd -0.6862 -11.2473 2.0353\nCd 10.6040 -9.8661 2.1227\nCd -8.0835 2.3742 2.1648\nCd 3.2066 3.7554 2.2522\nCd 14.4968 5.1366 2.3395\nCd 3.1605 -15.9458 2.3412\nCd -15.5269 -3.7056 2.3833\nCd -4.2368 -2.3244 2.4707\nCd 7.0533 -0.9431 2.5581\nCd -11.6342 11.2971 2.6002\nCd -0.3440 12.6783 2.6876\nCd -11.6803 -8.4041 2.6892\nCd -0.3902 -7.0229 2.7766\nCd 10.9000 -5.6416 2.8640\nCd -7.7875 6.5986 2.9061\nCd 3.5026 7.9798 2.9935\nCd -7.8336 -13.1026 2.9952\nCd 3.4565 -11.7214 3.0825\nCd -15.2309 0.5189 3.1247\nCd -3.9408 1.9001 3.2120\nCd 7.3493 3.2813 3.2994\nCd -11.3843 -4.1796 3.4306\nCd -0.0942 -2.7984 3.5180\nCd 11.1960 -1.4172 3.6053\nCd -7.4915 10.8231 3.6474\nCd 3.7986 12.2043 3.7348\nCd -7.5376 -8.8781 3.7365\nCd 3.7525 -7.4969 3.8239\nCd -14.9349 4.7433 3.8660\nCd -3.6448 6.1246 3.9534\nCd 7.6453 7.5058 4.0408\nCd -3.6909 -13.5766 4.0424\nCd 7.5992 -12.1954 4.1298\nCd -11.0883 0.0448 4.1719\nCd 0.2019 1.4260 4.2593\nCd 11.4920 2.8073 4.3467\nCd -7.2416 -4.6537 4.4778\nCd 4.0485 -3.2725 4.5652\nCd 15.3386 -1.8912 4.6526\nCd -3.3488 10.3490 4.6947\nCd 7.9413 11.7302 4.7821\nCd -3.3949 -9.3522 4.7838\nCd 7.8952 -7.9710 4.8712\nCd -10.7923 4.2693 4.9133\nCd 0.4979 5.6505 5.0006\nCd 11.7880 7.0317 5.0880\nCd 0.4517 -14.0507 5.0897\nCd -6.9456 -0.4292 5.2192\nCd 4.3445 0.9520 5.3066\nCd -3.0528 14.5735 5.4361\nCd -3.0989 -5.1277 5.5251\nCd 8.1912 -3.7465 5.6125\nCd -10.4963 8.4937 5.6546\nCd 0.7939 9.8750 5.7420\nCd -10.5424 -11.2075 5.7437\nCd 0.7477 -9.8262 5.8310\nCd 12.0379 -8.4450 5.9184\nCd -6.6496 3.7952 5.9605\nCd 4.6405 5.1764 6.0479\nCd 4.5944 -14.5248 6.1370\nCd -14.0931 -2.2845 6.1791\nCd -2.8029 -0.9033 6.2665\nCd 8.4872 0.4779 6.3538\nCd 1.0899 14.0994 6.4833\nCd -10.2464 -6.9830 6.4850\nCd 1.0437 -5.6018 6.5724\nCd 12.3339 -4.2206 6.6598\nCd -6.3536 8.0197 6.7019\nCd 4.9365 9.4009 6.7892\nCd -6.3997 -11.6815 6.7909\nCd 4.8904 -10.3003 6.8783\nCd -13.7971 1.9399 6.9204\nCd -2.5069 3.3212 7.0078\nCd 8.7832 4.7024 7.0952\nCd -9.9504 -2.7586 7.2263\nCd 1.3397 -1.3773 7.3137\nCd 12.6299 0.0039 7.4011\nCd -6.0576 12.2441 7.4432\nCd 5.2325 13.6253 7.5306\nCd -6.1037 -7.4571 7.5323\nCd 5.1864 -6.0758 7.6196\nCd -2.2109 7.5456 7.7491\nCd 9.0792 8.9268 7.8365\nCd -2.2571 -12.1556 7.8382\nCd 9.0331 -10.7744 7.9256\nCd -9.6544 1.4659 7.9677\nCd 1.6357 2.8471 8.0551\nCd 12.9259 4.2283 8.1424\nCd -5.8077 -3.2326 8.2736\nCd 5.4824 -1.8514 8.3610\nCd -1.9149 11.7701 8.4905\nCd -1.9611 -7.9311 8.5795\nCd 9.3291 -6.5499 8.6669\nCd -9.3584 5.6903 8.7090\nCd 1.9317 7.0716 8.7964\nCd 1.8856 -12.6296 8.8855\nCd -5.5117 0.9918 9.0149\nCd 5.7784 2.3731 9.1023\nCd -1.6651 -3.7067 9.3209\nCd 9.6251 -2.3254 9.4082\nCd -9.0624 9.9148 9.4504\nCd 2.2277 11.2960 9.5377\nCd -9.1085 -9.7864 9.5394\nCd 2.1816 -8.4052 9.6268\nCd -5.2157 5.2163 9.7563\nCd 6.0744 6.5975 9.8437\nCd -12.6592 -0.8634 9.9748\nCd -1.3691 0.5178 10.0622\nCd 9.9211 1.8990 10.1496\nCd -8.8125 -5.5620 10.2808\nCd 2.4776 -4.1807 10.3681\nCd -4.9197 9.4407 10.4976\nCd 6.3704 10.8220 10.5850\nCd -4.9659 -10.2605 10.5867\nCd 6.3243 -8.8792 10.6741\nCd -1.0731 4.7422 10.8035\nCd 10.2171 6.1235 10.8909\nCd -8.5165 -1.3375 11.0221\nCd 2.7736 0.0437 11.1095\nCd -4.6698 -6.0360 11.3280\nCd 6.6203 -4.6548 11.4154\nCd -0.7771 8.9667 11.5449\nCd -0.8232 -10.7345 11.6339\nCd -8.2205 2.8870 11.7634\nCd 3.0696 4.2682 11.8508\nCd -4.3738 -1.8116 12.0694\nCd 6.9163 -0.4303 12.1567\nCd -0.5272 -6.5101 12.3753\nCd -7.9245 7.1114 12.5048\nCd 3.3656 8.4926 12.5922\nCd -4.0778 2.4129 12.8107\nCd 7.2123 3.7941 12.8981\nCd -0.2312 -2.2856 13.1166\nCd 3.6155 -6.9841 13.4225\nCd -3.7818 6.6374 13.5520\nCd 0.0648 1.9388 13.8580\nCd -7.3786 -4.1409 14.0765\nCd 3.9115 -2.7597 14.1639\nCd 0.3608 6.1633 14.5993\nCd -7.0826 0.0836 14.8178\nCd 4.2075 1.4648 14.9052\nCd -3.2360 -4.6149 15.1238\nCd -2.9400 -0.3905 15.8651\nSe 2.9400 0.3905 -15.8651\nSe 3.2360 4.6149 -15.1238\nSe -4.2075 -1.4648 -14.9052\nSe 7.0826 -0.0836 -14.8178\nSe -0.3608 -6.1633 -14.5993\nSe -3.9115 2.7597 -14.1639\nSe 7.3786 4.1409 -14.0765\nSe -0.0648 -1.9388 -13.8580\nSe 3.7818 -6.6374 -13.5520\nSe -3.6155 6.9841 -13.4225\nSe 0.2312 2.2856 -13.1166\nSe -7.2123 -3.7941 -12.8981\nSe 4.0778 -2.4129 -12.8107\nSe -3.3656 -8.4926 -12.5922\nSe 7.9245 -7.1114 -12.5048\nSe 0.5272 6.5101 -12.3753\nSe -6.9163 0.4303 -12.1567\nSe 4.3738 1.8116 -12.0694\nSe -3.0696 -4.2682 -11.8508\nSe 8.2205 -2.8870 -11.7634\nSe 0.8232 10.7345 -11.6339\nSe 0.7771 -8.9667 -11.5449\nSe -6.6203 4.6548 -11.4154\nSe 4.6698 6.0360 -11.3280\nSe -2.7736 -0.0437 -11.1095\nSe 8.5165 1.3375 -11.0221\nSe -10.2171 -6.1235 -10.8909\nSe 1.0731 -4.7422 -10.8035\nSe -6.3243 8.8792 -10.6741\nSe 4.9659 10.2605 -10.5867\nSe -6.3704 -10.8220 -10.5850\nSe 4.9197 -9.4407 -10.4976\nSe -2.4776 4.1807 -10.3681\nSe 8.8125 5.5620 -10.2808\nSe -9.9211 -1.8990 -10.1496\nSe 1.3691 -0.5178 -10.0622\nSe 12.6592 0.8634 -9.9748\nSe -6.0744 -6.5975 -9.8437\nSe 5.2157 -5.2163 -9.7563\nSe -2.1816 8.4052 -9.6268\nSe 9.1085 9.7864 -9.5394\nSe -2.2277 -11.2960 -9.5377\nSe 9.0624 -9.9148 -9.4504\nSe -9.6251 2.3254 -9.4082\nSe 1.6651 3.7067 -9.3209\nSe -5.7784 -2.3731 -9.1023\nSe 5.5117 -0.9918 -9.0149\nSe -1.8856 12.6296 -8.8855\nSe -1.9317 -7.0716 -8.7964\nSe 9.3584 -5.6903 -8.7090\nSe -9.3291 6.5499 -8.6669\nSe 1.9611 7.9311 -8.5795\nSe 1.9149 -11.7701 -8.4905\nSe -5.4824 1.8514 -8.3610\nSe 5.8077 3.2326 -8.2736\nSe -12.9259 -4.2283 -8.1424\nSe -1.6357 -2.8471 -8.0551\nSe 9.6544 -1.4659 -7.9677\nSe -9.0331 10.7744 -7.9256\nSe 2.2571 12.1556 -7.8382\nSe -9.0792 -8.9268 -7.8365\nSe 2.2109 -7.5456 -7.7491\nSe -5.1864 6.0758 -7.6196\nSe 6.1037 7.4571 -7.5323\nSe -5.2325 -13.6253 -7.5306\nSe 6.0576 -12.2441 -7.4432\nSe -12.6299 -0.0039 -7.4011\nSe -1.3397 1.3773 -7.3137\nSe 9.9504 2.7586 -7.2263\nSe -8.7832 -4.7024 -7.0952\nSe 2.5069 -3.3212 -7.0078\nSe 13.7971 -1.9399 -6.9204\nSe -4.8904 10.3003 -6.8783\nSe 6.3997 11.6815 -6.7909\nSe -4.9365 -9.4009 -6.7892\nSe 6.3536 -8.0197 -6.7019\nSe -12.3339 4.2206 -6.6598\nSe -1.0437 5.6018 -6.5724\nSe 10.2464 6.9830 -6.4850\nSe -1.0899 -14.0994 -6.4833\nSe -8.4872 -0.4779 -6.3538\nSe 2.8029 0.9033 -6.2665\nSe 14.0931 2.2845 -6.1791\nSe -4.5944 14.5248 -6.1370\nSe -4.6405 -5.1764 -6.0479\nSe 6.6496 -3.7952 -5.9605\nSe -12.0379 8.4450 -5.9184\nSe -0.7477 9.8262 -5.8310\nSe 10.5424 11.2075 -5.7437\nSe -0.7939 -9.8750 -5.7420\nSe 10.4963 -8.4937 -5.6546\nSe -8.1912 3.7465 -5.6125\nSe 3.0989 5.1277 -5.5251\nSe 3.0528 -14.5735 -5.4361\nSe -4.3445 -0.9520 -5.3066\nSe 6.9456 0.4292 -5.2192\nSe -0.4517 14.0507 -5.0897\nSe -11.7880 -7.0317 -5.0880\nSe -0.4979 -5.6505 -5.0006\nSe 10.7923 -4.2693 -4.9133\nSe -7.8952 7.9710 -4.8712\nSe 3.3949 9.3522 -4.7838\nSe -7.9413 -11.7302 -4.7821\nSe 3.3488 -10.3490 -4.6947\nSe -15.3386 1.8912 -4.6526\nSe -4.0485 3.2725 -4.5652\nSe 7.2416 4.6537 -4.4778\nSe -11.4920 -2.8073 -4.3467\nSe -0.2019 -1.4260 -4.2593\nSe 11.0883 -0.0448 -4.1719\nSe -7.5992 12.1954 -4.1298\nSe 3.6909 13.5766 -4.0424\nSe -7.6453 -7.5058 -4.0408\nSe 3.6448 -6.1246 -3.9534\nSe 14.9349 -4.7433 -3.8660\nSe -3.7525 7.4969 -3.8239\nSe 7.5376 8.8781 -3.7365\nSe -3.7986 -12.2043 -3.7348\nSe 7.4915 -10.8231 -3.6474\nSe -11.1960 1.4172 -3.6053\nSe 0.0942 2.7984 -3.5180\nSe 11.3843 4.1796 -3.4306\nSe -7.3493 -3.2813 -3.2994\nSe 3.9408 -1.9001 -3.2120\nSe 15.2309 -0.5189 -3.1247\nSe -3.4565 11.7214 -3.0825\nSe 7.8336 13.1026 -2.9952\nSe -3.5026 -7.9798 -2.9935\nSe 7.7875 -6.5986 -2.9061\nSe -10.9000 5.6416 -2.8640\nSe 0.3902 7.0229 -2.7766\nSe 11.6803 8.4041 -2.6892\nSe 0.3440 -12.6783 -2.6876\nSe 11.6342 -11.2971 -2.6002\nSe -7.0533 0.9431 -2.5581\nSe 4.2368 2.3244 -2.4707\nSe 15.5269 3.7056 -2.3833\nSe -3.1605 15.9458 -2.3412\nSe -14.4968 -5.1366 -2.3395\nSe -3.2066 -3.7554 -2.2522\nSe 8.0835 -2.3742 -2.1648\nSe -10.6040 9.8661 -2.1227\nSe 0.6862 11.2473 -2.0353\nSe -10.6501 -9.8351 -2.0336\nSe 0.6400 -8.4539 -1.9462\nSe 11.9302 -7.0727 -1.8588\nSe -6.7573 5.1676 -1.8167\nSe 4.5328 6.5488 -1.7294\nSe -6.8034 -14.5336 -1.7277\nSe 4.4867 -13.1524 -1.6403\nSe -14.2008 -0.9122 -1.5982\nSe -2.9106 0.4691 -1.5108\nSe 8.3795 1.8503 -1.4234\nSe 0.9822 15.4718 -1.2939\nSe -10.3541 -5.6107 -1.2923\nSe 0.9360 -4.2294 -1.2049\nSe 12.2262 -2.8482 -1.1175\nSe -6.4613 9.3920 -1.0754\nSe 4.8288 10.7733 -0.9880\nSe -6.5074 -10.3092 -0.9863\nSe 4.7827 -8.9279 -0.8990\nSe -13.9048 3.3123 -0.8569\nSe -2.6146 4.6935 -0.7695\nSe 8.6755 6.0748 -0.6821\nSe -2.6608 -15.0077 -0.6804\nSe 8.6294 -13.6264 -0.5930\nSe -10.0581 -1.3862 -0.5509\nSe 1.2320 -0.0050 -0.4635\nSe 12.5222 1.3762 -0.3762\nSe -6.1653 13.6165 -0.3341\nSe 5.1248 14.9977 -0.2467\nSe -6.2114 -6.0847 -0.2450\nSe 5.0787 -4.7035 -0.1576\nSe -13.6088 7.5368 -0.1155\nSe -2.3186 8.9180 -0.0281\nSe 8.9715 10.2992 0.0592\nSe -2.3648 -10.7832 0.0609\nSe 8.9254 -9.4020 0.1483\nSe -9.7621 2.8382 0.1904\nSe 1.5280 4.2195 0.2778\nSe 12.8182 5.6007 0.3652\nSe 1.4819 -15.4817 0.3669\nSe -5.9154 -1.8603 0.4963\nSe 5.3747 -0.4790 0.5837\nSe -2.0226 13.1424 0.7132\nSe -13.3589 -7.9400 0.7149\nSe -2.0688 -6.5588 0.8023\nSe 9.2214 -5.1775 0.8896\nSe -9.4661 7.0627 0.9317\nSe 1.8240 8.4439 1.0191\nSe -9.5122 -12.6385 1.0208\nSe 13.1142 9.8251 1.1065\nSe 1.7779 -11.2573 1.1082\nSe 13.0680 -9.8760 1.1956\nSe -5.6194 2.3642 1.2377\nSe 5.6707 3.7454 1.3251\nSe -13.0629 -3.7155 1.4562\nSe -1.7728 -2.3343 1.5436\nSe 9.5174 -0.9531 1.6310\nSe -9.1701 11.2872 1.6731\nSe 2.1200 12.6684 1.7605\nSe -9.2162 -8.4140 1.7621\nSe 2.0739 -7.0328 1.8495\nSe 13.3640 -5.6516 1.9369\nSe -5.3234 6.5886 1.9790\nSe 5.9667 7.9699 2.0664\nSe -5.3696 -13.1126 2.0681\nSe 5.9206 -11.7313 2.1555\nSe -12.7669 0.5089 2.1976\nSe -1.4768 1.8901 2.2849\nSe 9.8134 3.2714 2.3723\nSe -8.9202 -4.1896 2.5035\nSe 2.3699 -2.8084 2.5909\nSe 13.6600 -1.4271 2.6783\nSe -5.0274 10.8131 2.7204\nSe 6.2627 12.1943 2.8077\nSe -5.0736 -8.8881 2.8094\nSe 6.2166 -7.5069 2.8968\nSe -12.4709 4.7334 2.9389\nSe -1.1808 6.1146 3.0263\nSe 10.1094 7.4958 3.1137\nSe -1.2269 -13.5866 3.1153\nSe 10.0632 -12.2054 3.2027\nSe -8.6242 0.0349 3.2448\nSe 2.6659 1.4161 3.3322\nSe 13.9560 2.7973 3.4196\nSe -4.7314 15.0376 3.4617\nSe -4.7775 -4.6636 3.5508\nSe 6.5126 -3.2824 3.6381\nSe -12.1749 8.9578 3.6802\nSe -0.8848 10.3390 3.7676\nSe 10.4054 11.7203 3.8550\nSe -0.9309 -9.3622 3.8567\nSe 10.3592 -7.9809 3.9441\nSe -8.3282 4.2593 3.9862\nSe 2.9619 5.6405 4.0735\nSe 14.2520 7.0218 4.1609\nSe 2.9158 -14.0607 4.1626\nSe -15.7717 -1.8204 4.2047\nSe -4.4815 -0.4392 4.2921\nSe 6.8086 0.9420 4.3795\nSe -0.5888 14.5635 4.5090\nSe -11.9250 -6.5189 4.5106\nSe -0.6349 -5.1377 4.5980\nSe 10.6552 -3.7565 4.6854\nSe -8.0322 8.4838 4.7275\nSe 3.2579 9.8650 4.8149\nSe -8.0783 -11.2174 4.8166\nSe 3.2118 -9.8362 4.9039\nSe -15.4757 2.4040 4.9460\nSe -4.1855 3.7853 5.0334\nSe 7.1046 5.1665 5.1208\nSe -11.6290 -2.2945 5.2520\nSe -0.3389 -0.9132 5.3394\nSe 10.9513 0.4680 5.4267\nSe -7.7362 12.7082 5.4688\nSe 3.5539 14.0894 5.5562\nSe -7.7823 -6.9930 5.5579\nSe 3.5078 -5.6118 5.6453\nSe 14.7979 -4.2305 5.7327\nSe -3.8895 8.0097 5.7748\nSe 7.4006 9.3909 5.8622\nSe -3.9357 -11.6915 5.8638\nSe 7.3545 -10.3103 5.9512\nSe -11.3330 1.9300 5.9933\nSe -0.0429 3.3112 6.0807\nSe 11.2473 4.6924 6.1681\nSe -7.4863 -2.7685 6.2992\nSe 3.8038 -1.3873 6.3866\nSe 15.0939 -0.0061 6.4740\nSe -3.5935 12.2342 6.5161\nSe -3.6397 -7.4670 6.6052\nSe 7.6505 -6.0858 6.6926\nSe -11.0370 6.1544 6.7347\nSe 0.2531 7.5357 6.8220\nSe 11.5433 8.9169 6.9094\nSe 0.2070 -12.1655 6.9111\nSe -7.1903 1.4559 7.0406\nSe 4.0998 2.8372 7.1280\nSe -3.3437 -3.2426 7.3465\nSe 7.9465 -1.8614 7.4339\nSe 0.5491 11.7601 7.5634\nSe -10.7871 -9.3223 7.5651\nSe 0.5030 -7.9411 7.6524\nSe 11.7931 -6.5599 7.7398\nSe -6.8943 5.6804 7.7819\nSe 4.3958 7.0616 7.8693\nSe 4.3497 -12.6396 7.9584\nSe -14.3378 -0.3994 8.0005\nSe -3.0477 0.9819 8.0878\nSe 8.2425 2.3631 8.1752\nSe -10.4911 -5.0979 8.3064\nSe 0.7990 -3.7166 8.3938\nSe 12.0891 -2.3354 8.4812\nSe -6.5983 9.9048 8.5233\nSe 4.6918 11.2861 8.6106\nSe -6.6445 -9.7964 8.6123\nSe 4.6457 -8.4151 8.6997\nSe -2.7517 5.2063 8.8292\nSe 8.5385 6.5876 8.9166\nSe -10.1951 -0.8734 9.0477\nSe 1.0950 0.5078 9.1351\nSe 12.3851 1.8890 9.2225\nSe -6.3485 -5.5719 9.3537\nSe 4.9417 -4.1907 9.4410\nSe -2.4557 9.4308 9.5705\nSe -2.5018 -10.2704 9.6596\nSe 8.7883 -8.8892 9.7470\nSe -9.8991 3.3510 9.7891\nSe 1.3910 4.7323 9.8765\nSe -6.0525 -1.3475 10.0950\nSe 5.2377 0.0338 10.1824\nSe -2.2058 -6.0460 10.4009\nSe 9.0843 -4.6647 10.4883\nSe -9.6031 7.5755 10.5304\nSe 1.6870 8.9567 10.6178\nSe 1.6409 -10.7445 10.7068\nSe -5.7565 2.8770 10.8363\nSe 5.5337 4.2582 10.9237\nSe -1.9098 -1.8215 11.1423\nSe 9.3803 -0.4403 11.2296\nSe 1.9369 -6.5200 11.4482\nSe -5.4604 7.1014 11.5777\nSe 5.8297 8.4827 11.6651\nSe -1.6138 2.4029 11.8836\nSe 9.6763 3.7842 11.9710\nSe -9.0572 -3.6768 12.1021\nSe 2.2329 -2.2956 12.1895\nSe -5.2106 -8.3753 12.4081\nSe 6.0796 -6.9941 12.4955\nSe -1.3178 6.6274 12.6249\nSe -8.7612 0.5477 12.8435\nSe 2.5289 1.9289 12.9309\nSe -4.9146 -4.1508 13.1494\nSe 6.3756 -2.7696 13.2368\nSe -1.0679 -8.8494 13.4553\nSe 2.8249 6.1533 13.6722\nSe -4.6186 0.0736 13.8908\nSe 6.6716 1.4548 13.9781\nSe -0.7719 -4.6249 14.1967\nSe -4.3226 4.2981 14.6321\nSe -0.4759 -0.4004 14.9380\nSe 3.3708 -5.0990 15.2439\nSe -0.1799 3.8240 15.6794\nSe 3.6668 -0.8745 15.9853\n" }, { "name": "CdSe-QD-C.xyz", "format": "xyz", "unit": "angstrom", "text": "1026\nModel zinc-blende CdSe nanocrystal CdSe-QD-C (spherical cut, no ligands), angstrom\nCd 3.4442 -4.5926 -17.8874\nCd -0.7707 -3.9752 -17.3075\nCd 6.2088 -1.3849 -17.1454\nCd -4.9857 -3.3578 -16.7277\nCd 1.9938 -0.7674 -16.5655\nCd 8.9733 1.8229 -16.4034\nCd -9.2006 -2.7404 -16.1478\nCd -2.2211 -0.1500 -15.9857\nCd 4.7584 2.4403 -15.8235\nCd -6.4361 0.4674 -15.4058\nCd 0.5434 3.0578 -15.2437\nCd 3.3136 -7.9744 -15.2360\nCd 7.5229 5.6481 -15.0815\nCd -10.6510 1.0849 -14.8260\nCd -3.6715 3.6752 -14.6638\nCd -0.9014 -7.3570 -14.6561\nCd 3.3080 6.2656 -14.5016\nCd 6.0781 -4.7666 -14.4940\nCd -7.8865 4.2926 -14.0840\nCd -5.1163 -6.7395 -14.0763\nCd -0.9070 6.8830 -13.9218\nCd 1.8632 -4.1492 -13.9141\nCd 6.0725 9.4733 -13.7596\nCd 8.8427 -1.5588 -13.7519\nCd -12.1014 4.9101 -13.5041\nCd -9.3312 -6.1221 -13.4964\nCd -5.1219 7.5004 -13.3419\nCd -2.3517 -3.5317 -13.3343\nCd 1.8576 10.0908 -13.1798\nCd 4.6278 -0.9414 -13.1721\nCd 11.6072 1.6490 -13.0099\nCd -9.3368 8.1178 -12.7621\nCd -6.5667 -2.9143 -12.7544\nCd -2.3574 10.7082 -12.5999\nCd 0.4128 -0.3240 -12.5922\nCd 3.1830 -11.3561 -12.5846\nCd 4.6221 13.2985 -12.4378\nCd 7.3923 2.2664 -12.4301\nCd 10.1625 -8.7658 -12.4224\nCd -10.7816 -2.2969 -12.1746\nCd -6.5723 11.3256 -12.0201\nCd -3.8021 0.2935 -12.0124\nCd -1.0320 -10.7387 -12.0047\nCd 0.4072 13.9160 -11.8579\nCd 3.1774 2.8838 -11.8502\nCd 5.9475 -8.1483 -11.8425\nCd 10.1569 5.4742 -11.6881\nCd 12.9270 -5.5580 -11.6804\nCd -8.0171 0.9109 -11.4325\nCd -5.2469 -10.1213 -11.4249\nCd -3.8077 14.5334 -11.2781\nCd -1.0376 3.5012 -11.2704\nCd 1.7326 -7.5309 -11.2627\nCd 5.9419 6.0916 -11.1082\nCd 8.7121 -4.9406 -11.1005\nCd -12.2320 1.5283 -10.8527\nCd -9.4619 -9.5038 -10.8450\nCd -5.2525 4.1187 -10.6905\nCd -2.4824 -6.9135 -10.6828\nCd 1.7270 6.7090 -10.5284\nCd 4.4971 -4.3231 -10.5207\nCd 8.7065 9.2994 -10.3662\nCd 11.4766 -1.7328 -10.3585\nCd -9.4675 4.7361 -10.1107\nCd -6.6973 -6.2961 -10.1030\nCd -2.4880 7.3265 -9.9485\nCd 0.2822 -3.7057 -9.9408\nCd 3.0523 -14.7379 -9.9331\nCd 4.4915 9.9168 -9.7864\nCd 7.2617 -1.1153 -9.7787\nCd 10.0318 -12.1475 -9.7710\nCd 14.2412 1.4750 -9.6165\nCd -13.6824 5.3535 -9.5308\nCd -10.9123 -5.6786 -9.5231\nCd -6.7029 7.9439 -9.3687\nCd -3.9328 -3.0883 -9.3610\nCd -1.1626 -14.1204 -9.3533\nCd 0.2766 10.5342 -9.2065\nCd 3.0467 -0.4979 -9.1988\nCd 5.8169 -11.5301 -9.1911\nCd 7.2561 13.1246 -9.0443\nCd 10.0262 2.0924 -9.0367\nCd 12.7964 -8.9397 -9.0290\nCd -15.1272 -5.0612 -8.9433\nCd -10.9179 8.5613 -8.7888\nCd -8.1477 -2.4708 -8.7811\nCd -5.3775 -13.5030 -8.7734\nCd -3.9384 11.1517 -8.6267\nCd -1.1682 0.1195 -8.6190\nCd 1.6020 -10.9126 -8.6113\nCd 3.0411 13.7420 -8.4645\nCd 5.8113 2.7099 -8.4568\nCd 8.5815 -8.3223 -8.4491\nCd 12.7908 5.3002 -8.2946\nCd 15.5610 -5.7319 -8.2870\nCd -12.3626 -1.8534 -8.2013\nCd -9.5925 -12.8856 -8.1936\nCd -8.1533 11.7691 -8.0468\nCd -5.3831 0.7369 -8.0391\nCd -2.6130 -10.2952 -8.0314\nCd -1.1738 14.3595 -7.8846\nCd 1.5963 3.3273 -7.8770\nCd 4.3665 -7.7049 -7.8693\nCd 8.5758 5.9176 -7.7148\nCd 11.3460 -5.1145 -7.7071\nCd -16.5776 -1.2360 -7.6214\nCd -9.5981 1.3544 -7.4593\nCd -6.8279 -9.6778 -7.4516\nCd -5.3888 14.9769 -7.3048\nCd -2.6186 3.9447 -7.2971\nCd 0.1516 -7.0874 -7.2894\nCd 4.3609 6.5351 -7.1349\nCd 7.1311 -4.4971 -7.1273\nCd 11.3404 9.1254 -6.9728\nCd 14.1106 -1.9067 -6.9651\nCd -13.8130 1.9718 -6.8794\nCd -11.0429 -9.0604 -6.8717\nCd -6.8335 4.5622 -6.7173\nCd -4.0634 -6.4700 -6.7096\nCd -1.2932 -17.5022 -6.7019\nCd 0.1460 7.1525 -6.5551\nCd 2.9161 -3.8797 -6.5474\nCd 5.6863 -14.9118 -6.5397\nCd 7.1255 9.7429 -6.3929\nCd 9.8956 -1.2893 -6.3852\nCd 12.6658 -12.3215 -6.3776\nCd -15.2578 -8.4429 -6.2919\nCd 16.8751 1.3010 -6.2231\nCd -11.0485 5.1796 -6.1374\nCd -8.2783 -5.8526 -6.1297\nCd -5.5082 -16.8847 -6.1220\nCd -4.0690 7.7699 -5.9752\nCd -1.2988 -3.2622 -5.9676\nCd 1.4713 -14.2944 -5.9599\nCd 2.9105 10.3603 -5.8131\nCd 5.6807 -0.6719 -5.8054\nCd 8.4508 -11.7040 -5.7977\nCd 9.8900 12.9506 -5.6509\nCd 12.6602 1.9185 -5.6432\nCd 15.4303 -9.1137 -5.6355\nCd -15.2634 5.7970 -5.5576\nCd -12.4933 -5.2351 -5.5499\nCd -8.2839 8.3874 -5.3954\nCd -5.5138 -2.6448 -5.3877\nCd -2.7436 -13.6770 -5.3800\nCd -1.3044 10.9777 -5.2332\nCd 1.4657 -0.0544 -5.2255\nCd 4.2359 -11.0866 -5.2179\nCd 5.6751 13.5681 -5.0711\nCd 8.4452 2.5359 -5.0634\nCd 11.2154 -8.4963 -5.0557\nCd -16.7082 -4.6177 -4.9700\nCd 15.4247 5.1263 -4.9012\nCd -12.4989 9.0048 -4.8155\nCd -9.7287 -2.0274 -4.8079\nCd -6.9586 -13.0595 -4.8002\nCd -5.5194 11.5951 -4.6534\nCd -2.7492 0.5630 -4.6457\nCd 0.0209 -10.4692 -4.6380\nCd 1.4601 14.1855 -4.4912\nCd 4.2303 3.1533 -4.4835\nCd 7.0004 -7.8788 -4.4758\nCd 11.2098 5.7437 -4.3214\nCd 13.9799 -5.2885 -4.3137\nCd -13.9437 -1.4099 -4.2280\nCd -11.1735 -12.4421 -4.2203\nCd -9.7343 12.2126 -4.0735\nCd -6.9642 1.1804 -4.0658\nCd -4.1940 -9.8517 -4.0582\nCd -2.7548 14.8029 -3.9114\nCd 0.0153 3.7708 -3.9037\nCd 2.7855 -7.2614 -3.8960\nCd 4.2247 17.3933 -3.7492\nCd 6.9948 6.3611 -3.7415\nCd 9.7650 -4.6710 -3.7338\nCd -18.1586 -0.7925 -3.6482\nCd 13.9743 8.9515 -3.5793\nCd 16.7445 -2.0807 -3.5717\nCd -11.1791 1.7978 -3.4860\nCd -8.4089 -9.2343 -3.4783\nCd -6.9698 15.4204 -3.3315\nCd -4.1996 4.3882 -3.3238\nCd -1.4294 -6.6440 -3.3161\nCd 1.3407 -17.6761 -3.3085\nCd 0.0097 18.0107 -3.1693\nCd 2.7799 6.9785 -3.1617\nCd 5.5500 -4.0536 -3.1540\nCd 8.3202 -15.0858 -3.1463\nCd 9.7594 9.5689 -2.9995\nCd 12.5295 -1.4633 -2.9918\nCd -15.3941 2.4153 -2.9061\nCd -12.6239 -8.6169 -2.8985\nCd -8.4146 5.0056 -2.7440\nCd -5.6444 -6.0265 -2.7363\nCd -2.8742 -17.0587 -2.7286\nCd -1.4351 7.5960 -2.5818\nCd 1.3351 -3.4362 -2.5741\nCd 4.1053 -14.4683 -2.5664\nCd 5.5444 10.1863 -2.4196\nCd 8.3146 -0.8458 -2.4120\nCd 11.0848 -11.8780 -2.4043\nCd -16.8388 -7.9995 -2.3186\nCd 12.5239 12.7767 -2.2575\nCd 15.2941 1.7445 -2.2498\nCd -12.6295 5.6231 -2.1641\nCd -9.8593 -5.4091 -2.1564\nCd -7.0892 -16.4413 -2.1488\nCd -5.6500 8.2134 -2.0020\nCd -2.8798 -2.8188 -1.9943\nCd -0.1097 -13.8509 -1.9866\nCd 1.3295 10.8038 -1.8398\nCd 4.0997 -0.2284 -1.8321\nCd 6.8698 -11.2606 -1.8244\nCd 8.3090 13.3941 -1.6776\nCd 11.0792 2.3620 -1.6699\nCd 13.8493 -8.6702 -1.6623\nCd -16.8444 6.2405 -1.5843\nCd -14.0743 -4.7917 -1.5766\nCd 18.0587 4.9523 -1.5078\nCd -9.8649 8.8308 -1.4221\nCd -7.0948 -2.2013 -1.4144\nCd -4.3246 -13.2335 -1.4067\nCd -2.8854 11.4212 -1.2599\nCd -0.1153 0.3890 -1.2523\nCd 2.6549 -10.6431 -1.2446\nCd 4.0940 14.0115 -1.0978\nCd 6.8642 2.9794 -1.0901\nCd 9.6344 -8.0528 -1.0824\nCd -18.2892 -4.1742 -0.9967\nCd 13.8437 5.5697 -0.9279\nCd 16.6139 -5.4624 -0.9203\nCd -14.0799 9.4483 -0.8423\nCd -11.3097 -1.5839 -0.8346\nCd -8.5396 -12.6161 -0.8269\nCd -7.1004 12.0386 -0.6801\nCd -4.3302 1.0065 -0.6724\nCd -1.5601 -10.0257 -0.6647\nCd -0.1209 14.6290 -0.5179\nCd 2.6493 3.5968 -0.5102\nCd 5.4194 -7.4354 -0.5026\nCd 6.8586 17.2193 -0.3558\nCd 9.6288 6.1872 -0.3481\nCd 12.3989 -4.8450 -0.3404\nCd -15.5247 -0.9665 -0.2547\nCd -12.7545 -11.9986 -0.2470\nCd 16.6083 8.7775 -0.1859\nCd -11.3153 12.6560 -0.1002\nCd -8.5452 1.6239 -0.0926\nCd -5.7750 -9.4083 -0.0849\nCd -4.3358 15.2464 0.0619\nCd -1.5657 4.2142 0.0696\nCd 1.2045 -6.8179 0.0773\nCd 3.9746 -17.8501 0.0850\nCd 2.6437 17.8368 0.2241\nCd 5.4138 6.8046 0.2318\nCd 8.1840 -4.2276 0.2394\nCd 10.9541 -15.2597 0.2471\nCd 12.3933 9.3949 0.3939\nCd 15.1635 -1.6372 0.4016\nCd -12.7601 2.2413 0.4873\nCd -9.9900 -8.7908 0.4950\nCd -8.5508 15.8638 0.6418\nCd -5.7806 4.8317 0.6494\nCd -3.0105 -6.2005 0.6571\nCd -0.2403 -17.2327 0.6648\nCd -1.5713 18.4542 0.8039\nCd 1.1989 7.4220 0.8116\nCd 3.9690 -3.6101 0.8193\nCd 6.7392 -14.6423 0.8270\nCd 8.1784 10.0124 0.9738\nCd 10.9485 -1.0198 0.9815\nCd 13.7187 -12.0519 0.9891\nCd -16.9751 2.8587 1.0671\nCd -14.2049 -8.1734 1.0748\nCd 17.9280 1.5706 1.1436\nCd -9.9956 5.4491 1.2293\nCd -7.2254 -5.5831 1.2370\nCd -4.4552 -16.6152 1.2447\nCd -3.0161 8.0394 1.3915\nCd -0.2459 -2.9927 1.3991\nCd 2.5243 -14.0249 1.4068\nCd 3.9634 10.6298 1.5536\nCd 6.7336 -0.4024 1.5613\nCd 9.5037 -11.4345 1.5690\nCd 10.9429 13.2202 1.7158\nCd 13.7131 2.1880 1.7235\nCd 16.4832 -8.8442 1.7312\nCd -14.2105 6.0665 1.8091\nCd -11.4404 -4.9656 1.8168\nCd -8.6702 -15.9978 1.8245\nCd -7.2310 8.6569 1.9713\nCd -4.4609 -2.3753 1.9790\nCd -1.6907 -13.4074 1.9867\nCd -0.2515 11.2472 2.1335\nCd 2.5186 0.2151 2.1412\nCd 5.2888 -10.8171 2.1488\nCd 6.7280 13.8376 2.2956\nCd 9.4981 2.8054 2.3033\nCd 12.2683 -8.2267 2.3110\nCd -15.6553 -4.3482 2.3967\nCd 16.4776 5.3958 2.4655\nCd -11.4460 9.2743 2.5512\nCd -8.6758 -1.7579 2.5588\nCd -5.9056 -12.7900 2.5665\nCd -4.4665 11.8647 2.7133\nCd -1.6963 0.8325 2.7210\nCd 1.0739 -10.1997 2.7287\nCd 2.5130 14.4550 2.8755\nCd 5.2832 3.4229 2.8832\nCd 8.0534 -7.6093 2.8909\nCd 12.2627 6.0132 3.0453\nCd 15.0329 -5.0190 3.0530\nCd -15.6609 9.8917 3.1310\nCd -12.8907 -1.1404 3.1387\nCd -10.1206 -12.1726 3.1464\nCd -8.6814 12.4821 3.2932\nCd -5.9112 1.4499 3.3009\nCd -3.1411 -9.5822 3.3085\nCd -1.7019 15.0724 3.4553\nCd 1.0683 4.0403 3.4630\nCd 3.8384 -6.9919 3.4707\nCd 5.2776 17.6628 3.6175\nCd 8.0477 6.6306 3.6252\nCd 10.8179 -4.4015 3.6329\nCd -17.1057 -0.5230 3.7185\nCd -14.3355 -11.5552 3.7262\nCd 15.0272 9.2210 3.7874\nCd 17.7974 -1.8112 3.7950\nCd -12.8963 13.0995 3.8730\nCd -10.1262 2.0674 3.8807\nCd -7.3560 -8.9648 3.8884\nCd -5.9169 15.6899 4.0352\nCd -3.1467 4.6577 4.0429\nCd -0.3765 -6.3744 4.0506\nCd 2.3936 -17.4066 4.0582\nCd 1.0626 18.2802 4.1974\nCd 3.8328 7.2481 4.2050\nCd 6.6030 -3.7841 4.2127\nCd 9.3731 -14.8163 4.2204\nCd 10.8123 9.8384 4.3672\nCd 13.5825 -1.1937 4.3749\nCd -14.3411 2.6848 4.4606\nCd -11.5710 -8.3474 4.4682\nCd -7.3616 5.2751 4.6227\nCd -4.5915 -5.7570 4.6304\nCd -1.8213 -16.7892 4.6381\nCd -0.3821 7.8655 4.7849\nCd 2.3880 -3.1667 4.7926\nCd 5.1582 -14.1988 4.8003\nCd 6.5974 10.4558 4.9471\nCd 9.3675 -0.5763 4.9547\nCd 12.1377 -11.6085 4.9624\nCd -15.7859 -7.7299 5.0481\nCd 16.3470 2.0140 5.1169\nCd -11.5766 5.8926 5.2026\nCd -8.8064 -5.1396 5.2103\nCd -6.0363 -16.1717 5.2179\nCd -4.5971 8.4829 5.3647\nCd -1.8269 -2.5492 5.3724\nCd 0.9432 -13.5814 5.3801\nCd 2.3824 11.0733 5.5269\nCd 5.1526 0.0411 5.5346\nCd 7.9227 -10.9910 5.5423\nCd 9.3619 13.6636 5.6891\nCd 12.1321 2.6315 5.6968\nCd 14.9022 -8.4007 5.7044\nCd -15.7915 6.5100 5.7824\nCd -13.0214 -4.5222 5.7901\nCd -8.8120 9.1004 5.9446\nCd -6.0419 -1.9318 5.9523\nCd -3.2717 -12.9640 5.9600\nCd -1.8325 11.6907 6.1068\nCd 0.9376 0.6585 6.1144\nCd 3.7078 -10.3736 6.1221\nCd 5.1470 14.2811 6.2689\nCd 7.9171 3.2489 6.2766\nCd 10.6873 -7.7833 6.2843\nCd -17.2363 -3.9047 6.3700\nCd 14.8966 5.8392 6.4388\nCd -13.0270 9.7178 6.5244\nCd -10.2568 -1.3144 6.5321\nCd -7.4866 -12.3465 6.5398\nCd -6.0475 12.3081 6.6866\nCd -3.2773 1.2760 6.6943\nCd -0.5072 -9.7562 6.7020\nCd 0.9320 14.8985 6.8488\nCd 3.7022 3.8663 6.8565\nCd 6.4723 -7.1658 6.8641\nCd 10.6817 6.4567 7.0186\nCd 13.4518 -4.5755 7.0263\nCd -14.4718 -0.6969 7.1120\nCd -11.7016 -11.7291 7.1197\nCd -10.2624 12.9256 7.2665\nCd -7.4923 1.8934 7.2741\nCd -4.7221 -9.1388 7.2818\nCd -3.2829 15.5159 7.4286\nCd -0.5128 4.4838 7.4363\nCd 2.2574 -6.5484 7.4440\nCd 6.4667 7.0741 7.5985\nCd 9.2369 -3.9581 7.6062\nCd 13.4462 9.6645 7.7606\nCd 16.2164 -1.3677 7.7683\nCd -11.7072 2.5108 7.8540\nCd -8.9370 -8.5213 7.8617\nCd -4.7277 5.1012 8.0162\nCd -1.9575 -5.9310 8.0238\nCd 0.8126 -16.9631 8.0315\nCd 2.2518 7.6915 8.1783\nCd 5.0220 -3.3406 8.1860\nCd 7.7921 -14.3728 8.1937\nCd 9.2313 10.2819 8.3405\nCd 12.0015 -0.7503 8.3482\nCd -15.9221 3.1283 8.4338\nCd -13.1520 -7.9039 8.4415\nCd -8.9426 5.7186 8.5960\nCd -6.1725 -5.3135 8.6037\nCd -3.4023 -16.3457 8.6114\nCd -1.9632 8.3090 8.7582\nCd 0.8070 -2.7232 8.7659\nCd 3.5772 -13.7554 8.7735\nCd 5.0163 10.8993 8.9203\nCd 7.7865 -0.1328 8.9280\nCd 10.5567 -11.1650 8.9357\nCd 14.7660 2.4575 9.0902\nCd -13.1576 6.3360 9.1759\nCd -10.3874 -4.6961 9.1835\nCd -6.1781 8.9264 9.3380\nCd -3.4079 -2.1058 9.3457\nCd -0.6378 -13.1379 9.3534\nCd 0.8014 11.5167 9.5002\nCd 3.5716 0.4846 9.5079\nCd 6.3417 -10.5476 9.5155\nCd 7.7809 14.1071 9.6623\nCd 10.5511 3.0749 9.6700\nCd 13.3212 -7.9572 9.6777\nCd -14.6024 -4.0787 9.7634\nCd -10.3930 9.5438 9.9179\nCd -7.6229 -1.4883 9.9256\nCd -4.8527 -12.5205 9.9332\nCd -3.4135 12.1342 10.0800\nCd -0.6434 1.1020 10.0877\nCd 2.1268 -9.9301 10.0954\nCd 3.5660 14.7245 10.2422\nCd 6.3361 3.6924 10.2499\nCd 9.1063 -7.3398 10.2576\nCd 13.3156 6.2827 10.4120\nCd -11.8378 -0.8709 10.5054\nCd -9.0677 -11.9031 10.5131\nCd -7.6285 12.7516 10.6599\nCd -4.8583 1.7194 10.6676\nCd -2.0882 -9.3127 10.6752\nCd -0.6490 15.3420 10.8220\nCd 2.1212 4.3098 10.8297\nCd 4.8913 -6.7224 10.8374\nCd 9.1007 6.9002 10.9919\nCd 11.8708 -4.1320 10.9996\nCd -9.0733 2.3369 11.2474\nCd -6.3031 -8.6953 11.2551\nCd -2.0938 4.9272 11.4096\nCd 0.6764 -6.1049 11.4173\nCd 4.8857 7.5176 11.5717\nCd 7.6559 -3.5146 11.5794\nCd 14.6354 -0.9242 11.7416\nCd -13.2882 2.9543 11.8273\nCd -10.5181 -8.0779 11.8349\nCd -6.3087 5.5447 11.9894\nCd -3.5386 -5.4875 11.9971\nCd 0.6708 8.1350 12.1516\nCd 3.4409 -2.8971 12.1593\nCd 7.6503 10.7254 12.3138\nCd 10.4204 -0.3068 12.3214\nCd -10.5237 6.1621 12.5693\nCd -7.7535 -4.8701 12.5770\nCd -3.5442 8.7524 12.7314\nCd -0.7740 -2.2797 12.7391\nCd 1.9962 -13.3119 12.7468\nCd 3.4353 11.3428 12.8936\nCd 6.2055 0.3106 12.9013\nCd 13.1850 2.9010 13.0635\nCd -11.9684 -4.2526 13.1568\nCd -7.7591 9.3699 13.3113\nCd -4.9889 -1.6623 13.3190\nCd -2.2188 -12.6945 13.3267\nCd -0.7796 11.9602 13.4735\nCd 1.9905 0.9281 13.4811\nCd 4.7607 -10.1041 13.4888\nCd 8.9700 3.5184 13.6433\nCd -9.2039 -1.0449 13.8988\nCd -2.2244 1.5455 14.0610\nCd 0.5458 -9.4867 14.0687\nCd 4.7551 4.1358 14.2232\nCd 7.5253 -6.8963 14.2308\nCd -6.4393 2.1629 14.6408\nCd -3.6692 -8.8692 14.6485\nCd 0.5402 4.7533 14.8030\nCd 3.3103 -6.2789 14.8107\nCd 7.5197 7.3436 14.9652\nCd 10.2898 -3.6885 14.9729\nCd -10.6543 2.7803 15.2207\nCd -3.6748 5.3707 15.3829\nCd -0.9046 -5.6615 15.3905\nCd 3.3047 7.9611 15.5450\nCd 6.0749 -3.0711 15.5527\nCd -7.8897 5.9881 15.9627\nCd -5.1196 -5.0440 15.9704\nCd -0.9102 8.5785 16.1249\nCd 1.8599 -2.4537 16.1326\nCd 8.8394 0.1367 16.2947\nCd -2.3550 -1.8362 16.7124\nCd 4.6245 0.7541 16.8746\nCd -6.5700 -1.2188 17.2923\nCd 0.4095 1.3715 17.4544\nCd -3.8054 1.9890 18.0343\nSe 3.8054 -1.9890 -18.0343\nSe -0.4095 -1.3715 -17.4544\nSe 6.5700 1.2188 -17.2923\nSe -4.6245 -0.7541 -16.8746\nSe 2.3550 1.8362 -16.7124\nSe -8.8394 -0.1367 -16.2947\nSe -1.8599 2.4537 -16.1326\nSe 0.9102 -8.5785 -16.1249\nSe 5.1196 5.0440 -15.9704\nSe 7.8897 -5.9881 -15.9627\nSe -6.0749 3.0711 -15.5527\nSe -3.3047 -7.9611 -15.5450\nSe 0.9046 5.6615 -15.3905\nSe 3.6748 -5.3707 -15.3829\nSe 10.6543 -2.7803 -15.2207\nSe -10.2898 3.6885 -14.9729\nSe -7.5197 -7.3436 -14.9652\nSe -3.3103 6.2789 -14.8107\nSe -0.5402 -4.7533 -14.8030\nSe 3.6692 8.8692 -14.6485\nSe 6.4393 -2.1629 -14.6408\nSe -7.5253 6.8963 -14.2308\nSe -4.7551 -4.1358 -14.2232\nSe -0.5458 9.4867 -14.0687\nSe 2.2244 -1.5455 -14.0610\nSe 9.2039 1.0449 -13.8988\nSe -8.9700 -3.5184 -13.6433\nSe -4.7607 10.1041 -13.4888\nSe -1.9905 -0.9281 -13.4811\nSe 0.7796 -11.9602 -13.4735\nSe 2.2188 12.6945 -13.3267\nSe 4.9889 1.6623 -13.3190\nSe 7.7591 -9.3699 -13.3113\nSe 11.9684 4.2526 -13.1568\nSe -13.1850 -2.9010 -13.0635\nSe -6.2055 -0.3106 -12.9013\nSe -3.4353 -11.3428 -12.8936\nSe -1.9962 13.3119 -12.7468\nSe 0.7740 2.2797 -12.7391\nSe 3.5442 -8.7524 -12.7314\nSe 7.7535 4.8701 -12.5770\nSe 10.5237 -6.1621 -12.5693\nSe -10.4204 0.3068 -12.3214\nSe -7.6503 -10.7254 -12.3138\nSe -3.4409 2.8971 -12.1593\nSe -0.6708 -8.1350 -12.1516\nSe 3.5386 5.4875 -11.9971\nSe 6.3087 -5.5447 -11.9894\nSe 10.5181 8.0779 -11.8349\nSe 13.2882 -2.9543 -11.8273\nSe -14.6354 0.9242 -11.7416\nSe -7.6559 3.5146 -11.5794\nSe -4.8857 -7.5176 -11.5717\nSe -0.6764 6.1049 -11.4173\nSe 2.0938 -4.9272 -11.4096\nSe 6.3031 8.6953 -11.2551\nSe 9.0733 -2.3369 -11.2474\nSe -11.8708 4.1320 -10.9996\nSe -9.1007 -6.9002 -10.9919\nSe -4.8913 6.7224 -10.8374\nSe -2.1212 -4.3098 -10.8297\nSe 0.6490 -15.3420 -10.8220\nSe 2.0882 9.3127 -10.6752\nSe 4.8583 -1.7194 -10.6676\nSe 7.6285 -12.7516 -10.6599\nSe 9.0677 11.9031 -10.5131\nSe 11.8378 0.8709 -10.5054\nSe -13.3156 -6.2827 -10.4120\nSe -9.1063 7.3398 -10.2576\nSe -6.3361 -3.6924 -10.2499\nSe -3.5660 -14.7245 -10.2422\nSe -2.1268 9.9301 -10.0954\nSe 0.6434 -1.1020 -10.0877\nSe 3.4135 -12.1342 -10.0800\nSe 4.8527 12.5205 -9.9332\nSe 7.6229 1.4883 -9.9256\nSe 10.3930 -9.5438 -9.9179\nSe 14.6024 4.0787 -9.7634\nSe -13.3212 7.9572 -9.6777\nSe -10.5511 -3.0749 -9.6700\nSe -7.7809 -14.1071 -9.6623\nSe -6.3417 10.5476 -9.5155\nSe -3.5716 -0.4846 -9.5079\nSe -0.8014 -11.5167 -9.5002\nSe 0.6378 13.1379 -9.3534\nSe 3.4079 2.1058 -9.3457\nSe 6.1781 -8.9264 -9.3380\nSe 10.3874 4.6961 -9.1835\nSe 13.1576 -6.3360 -9.1759\nSe -14.7660 -2.4575 -9.0902\nSe -10.5567 11.1650 -8.9357\nSe -7.7865 0.1328 -8.9280\nSe -5.0163 -10.8993 -8.9203\nSe -3.5772 13.7554 -8.7735\nSe -0.8070 2.7232 -8.7659\nSe 1.9632 -8.3090 -8.7582\nSe 3.4023 16.3457 -8.6114\nSe 6.1725 5.3135 -8.6037\nSe 8.9426 -5.7186 -8.5960\nSe 13.1520 7.9039 -8.4415\nSe 15.9221 -3.1283 -8.4338\nSe -12.0015 0.7503 -8.3482\nSe -9.2313 -10.2819 -8.3405\nSe -7.7921 14.3728 -8.1937\nSe -5.0220 3.3406 -8.1860\nSe -2.2518 -7.6915 -8.1783\nSe -0.8126 16.9631 -8.0315\nSe 1.9575 5.9310 -8.0238\nSe 4.7277 -5.1012 -8.0162\nSe 8.9370 8.5213 -7.8617\nSe 11.7072 -2.5108 -7.8540\nSe -16.2164 1.3677 -7.7683\nSe -13.4462 -9.6645 -7.7606\nSe -9.2369 3.9581 -7.6062\nSe -6.4667 -7.0741 -7.5985\nSe -2.2574 6.5484 -7.4440\nSe 0.5128 -4.4838 -7.4363\nSe 3.2829 -15.5159 -7.4286\nSe 4.7221 9.1388 -7.2818\nSe 7.4923 -1.8934 -7.2741\nSe 10.2624 -12.9256 -7.2665\nSe 11.7016 11.7291 -7.1197\nSe 14.4718 0.6969 -7.1120\nSe -13.4518 4.5755 -7.0263\nSe -10.6817 -6.4567 -7.0186\nSe -6.4723 7.1658 -6.8641\nSe -3.7022 -3.8663 -6.8565\nSe -0.9320 -14.8985 -6.8488\nSe 0.5072 9.7562 -6.7020\nSe 3.2773 -1.2760 -6.6943\nSe 6.0475 -12.3081 -6.6866\nSe 7.4866 12.3465 -6.5398\nSe 10.2568 1.3144 -6.5321\nSe 13.0270 -9.7178 -6.5244\nSe -14.8966 -5.8392 -6.4388\nSe 17.2363 3.9047 -6.3700\nSe -10.6873 7.7833 -6.2843\nSe -7.9171 -3.2489 -6.2766\nSe -5.1470 -14.2811 -6.2689\nSe -3.7078 10.3736 -6.1221\nSe -0.9376 -0.6585 -6.1144\nSe 1.8325 -11.6907 -6.1068\nSe 3.2717 12.9640 -5.9600\nSe 6.0419 1.9318 -5.9523\nSe 8.8120 -9.1004 -5.9446\nSe 13.0214 4.5222 -5.7901\nSe 15.7915 -6.5100 -5.7824\nSe -14.9022 8.4007 -5.7044\nSe -12.1321 -2.6315 -5.6968\nSe -9.3619 -13.6636 -5.6891\nSe -7.9227 10.9910 -5.5423\nSe -5.1526 -0.0411 -5.5346\nSe -2.3824 -11.0733 -5.5269\nSe -0.9432 13.5814 -5.3801\nSe 1.8269 2.5492 -5.3724\nSe 4.5971 -8.4829 -5.3647\nSe 6.0363 16.1717 -5.2179\nSe 8.8064 5.1396 -5.2103\nSe 11.5766 -5.8926 -5.2026\nSe -16.3470 -2.0140 -5.1169\nSe 15.7859 7.7299 -5.0481\nSe -12.1377 11.6085 -4.9624\nSe -9.3675 0.5763 -4.9547\nSe -6.5974 -10.4558 -4.9471\nSe -5.1582 14.1988 -4.8003\nSe -2.3880 3.1667 -4.7926\nSe 0.3821 -7.8655 -4.7849\nSe 1.8213 16.7892 -4.6381\nSe 4.5915 5.7570 -4.6304\nSe 7.3616 -5.2751 -4.6227\nSe 11.5710 8.3474 -4.4682\nSe 14.3411 -2.6848 -4.4606\nSe -13.5825 1.1937 -4.3749\nSe -10.8123 -9.8384 -4.3672\nSe -9.3731 14.8163 -4.2204\nSe -6.6030 3.7841 -4.2127\nSe -3.8328 -7.2481 -4.2050\nSe -1.0626 -18.2802 -4.1974\nSe -2.3936 17.4066 -4.0582\nSe 0.3765 6.3744 -4.0506\nSe 3.1467 -4.6577 -4.0429\nSe 5.9169 -15.6899 -4.0352\nSe 7.3560 8.9648 -3.8884\nSe 10.1262 -2.0674 -3.8807\nSe 12.8963 -13.0995 -3.8730\nSe -17.7974 1.8112 -3.7950\nSe -15.0272 -9.2210 -3.7874\nSe 14.3355 11.5552 -3.7262\nSe 17.1057 0.5230 -3.7185\nSe -10.8179 4.4015 -3.6329\nSe -8.0477 -6.6306 -3.6252\nSe -5.2776 -17.6628 -3.6175\nSe -3.8384 6.9919 -3.4707\nSe -1.0683 -4.0403 -3.4630\nSe 1.7019 -15.0724 -3.4553\nSe 3.1411 9.5822 -3.3085\nSe 5.9112 -1.4499 -3.3009\nSe 8.6814 -12.4821 -3.2932\nSe 10.1206 12.1726 -3.1464\nSe 12.8907 1.1404 -3.1387\nSe 15.6609 -9.8917 -3.1310\nSe -15.0329 5.0190 -3.0530\nSe -12.2627 -6.0132 -3.0453\nSe -8.0534 7.6093 -2.8909\nSe -5.2832 -3.4229 -2.8832\nSe -2.5130 -14.4550 -2.8755\nSe -1.0739 10.1997 -2.7287\nSe 1.6963 -0.8325 -2.7210\nSe 4.4665 -11.8647 -2.7133\nSe 5.9056 12.7900 -2.5665\nSe 8.6758 1.7579 -2.5588\nSe 11.4460 -9.2743 -2.5512\nSe -16.4776 -5.3958 -2.4655\nSe 15.6553 4.3482 -2.3967\nSe -12.2683 8.2267 -2.3110\nSe -9.4981 -2.8054 -2.3033\nSe -6.7280 -13.8376 -2.2956\nSe -5.2888 10.8171 -2.1488\nSe -2.5186 -0.2151 -2.1412\nSe 0.2515 -11.2472 -2.1335\nSe 1.6907 13.4074 -1.9867\nSe 4.4609 2.3753 -1.9790\nSe 7.2310 -8.6569 -1.9713\nSe 8.6702 15.9978 -1.8245\nSe 11.4404 4.9656 -1.8168\nSe 14.2105 -6.0665 -1.8091\nSe -16.4832 8.8442 -1.7312\nSe -13.7131 -2.1880 -1.7235\nSe -10.9429 -13.2202 -1.7158\nSe -9.5037 11.4345 -1.5690\nSe -6.7336 0.4024 -1.5613\nSe -3.9634 -10.6298 -1.5536\nSe -2.5243 14.0249 -1.4068\nSe 0.2459 2.9927 -1.3991\nSe 3.0161 -8.0394 -1.3915\nSe 4.4552 16.6152 -1.2447\nSe 7.2254 5.5831 -1.2370\nSe 9.9956 -5.4491 -1.2293\nSe -17.9280 -1.5706 -1.1436\nSe 14.2049 8.1734 -1.0748\nSe 16.9751 -2.8587 -1.0671\nSe -13.7187 12.0519 -0.9891\nSe -10.9485 1.0198 -0.9815\nSe -8.1784 -10.0124 -0.9738\nSe -6.7392 14.6423 -0.8270\nSe -3.9690 3.6101 -0.8193\nSe -1.1989 -7.4220 -0.8116\nSe 1.5713 -18.4542 -0.8039\nSe 0.2403 17.2327 -0.6648\nSe 3.0105 6.2005 -0.6571\nSe 5.7806 -4.8317 -0.6494\nSe 8.5508 -15.8638 -0.6418\nSe 9.9900 8.7908 -0.4950\nSe 12.7601 -2.2413 -0.4873\nSe -15.1635 1.6372 -0.4016\nSe -12.3933 -9.3949 -0.3939\nSe -10.9541 15.2597 -0.2471\nSe -8.1840 4.2276 -0.2394\nSe -5.4138 -6.8046 -0.2318\nSe -2.6437 -17.8368 -0.2241\nSe -3.9746 17.8501 -0.0850\nSe -1.2045 6.8179 -0.0773\nSe 1.5657 -4.2142 -0.0696\nSe 4.3358 -15.2464 -0.0619\nSe 5.7750 9.4083 0.0849\nSe 8.5452 -1.6239 0.0926\nSe 11.3153 -12.6560 0.1002\nSe -16.6083 -8.7775 0.1859\nSe 12.7545 11.9986 0.2470\nSe 15.5247 0.9665 0.2547\nSe -12.3989 4.8450 0.3404\nSe -9.6288 -6.1872 0.3481\nSe -6.8586 -17.2193 0.3558\nSe -5.4194 7.4354 0.5026\nSe -2.6493 -3.5968 0.5102\nSe 0.1209 -14.6290 0.5179\nSe 1.5601 10.0257 0.6647\nSe 4.3302 -1.0065 0.6724\nSe 7.1004 -12.0386 0.6801\nSe 8.5396 12.6161 0.8269\nSe 11.3097 1.5839 0.8346\nSe 14.0799 -9.4483 0.8423\nSe -16.6139 5.4624 0.9203\nSe -13.8437 -5.5697 0.9279\nSe 18.2892 4.1742 0.9967\nSe -9.6344 8.0528 1.0824\nSe -6.8642 -2.9794 1.0901\nSe -4.0940 -14.0115 1.0978\nSe -2.6549 10.6431 1.2446\nSe 0.1153 -0.3890 1.2523\nSe 2.8854 -11.4212 1.2599\nSe 4.3246 13.2335 1.4067\nSe 7.0948 2.2013 1.4144\nSe 9.8649 -8.8308 1.4221\nSe -18.0587 -4.9523 1.5078\nSe 14.0743 4.7917 1.5766\nSe 16.8444 -6.2405 1.5843\nSe -13.8493 8.6702 1.6623\nSe -11.0792 -2.3620 1.6699\nSe -8.3090 -13.3941 1.6776\nSe -6.8698 11.2606 1.8244\nSe -4.0997 0.2284 1.8321\nSe -1.3295 -10.8038 1.8398\nSe 0.1097 13.8509 1.9866\nSe 2.8798 2.8188 1.9943\nSe 5.6500 -8.2134 2.0020\nSe 7.0892 16.4413 2.1488\nSe 9.8593 5.4091 2.1564\nSe 12.6295 -5.6231 2.1641\nSe -15.2941 -1.7445 2.2498\nSe -12.5239 -12.7767 2.2575\nSe 16.8388 7.9995 2.3186\nSe -11.0848 11.8780 2.4043\nSe -8.3146 0.8458 2.4120\nSe -5.5444 -10.1863 2.4196\nSe -4.1053 14.4683 2.5664\nSe -1.3351 3.4362 2.5741\nSe 1.4351 -7.5960 2.5818\nSe 2.8742 17.0587 2.7286\nSe 5.6444 6.0265 2.7363\nSe 8.4146 -5.0056 2.7440\nSe 12.6239 8.6169 2.8985\nSe 15.3941 -2.4153 2.9061\nSe -12.5295 1.4633 2.9918\nSe -9.7594 -9.5689 2.9995\nSe -8.3202 15.0858 3.1463\nSe -5.5500 4.0536 3.1540\nSe -2.7799 -6.9785 3.1617\nSe -0.0097 -18.0107 3.1693\nSe -1.3407 17.6761 3.3085\nSe 1.4294 6.6440 3.3161\nSe 4.1996 -4.3882 3.3238\nSe 6.9698 -15.4204 3.3315\nSe 8.4089 9.2343 3.4783\nSe 11.1791 -1.7978 3.4860\nSe -16.7445 2.0807 3.5717\nSe -13.9743 -8.9515 3.5793\nSe 18.1586 0.7925 3.6482\nSe -9.7650 4.6710 3.7338\nSe -6.9948 -6.3611 3.7415\nSe -4.2247 -17.3933 3.7492\nSe -2.7855 7.2614 3.8960\nSe -0.0153 -3.7708 3.9037\nSe 2.7548 -14.8029 3.9114\nSe 4.1940 9.8517 4.0582\nSe 6.9642 -1.1804 4.0658\nSe 9.7343 -12.2126 4.0735\nSe 11.1735 12.4421 4.2203\nSe 13.9437 1.4099 4.2280\nSe -13.9799 5.2885 4.3137\nSe -11.2098 -5.7437 4.3214\nSe -7.0004 7.8788 4.4758\nSe -4.2303 -3.1533 4.4835\nSe -1.4601 -14.1855 4.4912\nSe -0.0209 10.4692 4.6380\nSe 2.7492 -0.5630 4.6457\nSe 5.5194 -11.5951 4.6534\nSe 6.9586 13.0595 4.8002\nSe 9.7287 2.0274 4.8079\nSe 12.4989 -9.0048 4.8155\nSe -15.4247 -5.1263 4.9012\nSe 16.7082 4.6177 4.9700\nSe -11.2154 8.4963 5.0557\nSe -8.4452 -2.5359 5.0634\nSe -5.6751 -13.5681 5.0711\nSe -4.2359 11.0866 5.2179\nSe -1.4657 0.0544 5.2255\nSe 1.3044 -10.9777 5.2332\nSe 2.7436 13.6770 5.3800\nSe 5.5138 2.6448 5.3877\nSe 8.2839 -8.3874 5.3954\nSe 12.4933 5.2351 5.5499\nSe 15.2634 -5.7970 5.5576\nSe -15.4303 9.1137 5.6355\nSe -12.6602 -1.9185 5.6432\nSe -9.8900 -12.9506 5.6509\nSe -8.4508 11.7040 5.7977\nSe -5.6807 0.6719 5.8054\nSe -2.9105 -10.3603 5.8131\nSe -1.4713 14.2944 5.9599\nSe 1.2988 3.2622 5.9676\nSe 4.0690 -7.7699 5.9752\nSe 5.5082 16.8847 6.1220\nSe 8.2783 5.8526 6.1297\nSe 11.0485 -5.1796 6.1374\nSe -16.8751 -1.3010 6.2231\nSe 15.2578 8.4429 6.2919\nSe -12.6658 12.3215 6.3776\nSe -9.8956 1.2893 6.3852\nSe -7.1255 -9.7429 6.3929\nSe -5.6863 14.9118 6.5397\nSe -2.9161 3.8797 6.5474\nSe -0.1460 -7.1525 6.5551\nSe 1.2932 17.5022 6.7019\nSe 4.0634 6.4700 6.7096\nSe 6.8335 -4.5622 6.7173\nSe 11.0429 9.0604 6.8717\nSe 13.8130 -1.9718 6.8794\nSe -14.1106 1.9067 6.9651\nSe -11.3404 -9.1254 6.9728\nSe -7.1311 4.4971 7.1273\nSe -4.3609 -6.5351 7.1349\nSe -0.1516 7.0874 7.2894\nSe 2.6186 -3.9447 7.2971\nSe 5.3888 -14.9769 7.3048\nSe 6.8279 9.6778 7.4516\nSe 9.5981 -1.3544 7.4593\nSe 16.5776 1.2360 7.6214\nSe -11.3460 5.1145 7.7071\nSe -8.5758 -5.9176 7.7148\nSe -4.3665 7.7049 7.8693\nSe -1.5963 -3.3273 7.8770\nSe 1.1738 -14.3595 7.8846\nSe 2.6130 10.2952 8.0314\nSe 5.3831 -0.7369 8.0391\nSe 8.1533 -11.7691 8.0468\nSe 9.5925 12.8856 8.1936\nSe 12.3626 1.8534 8.2013\nSe -15.5610 5.7319 8.2870\nSe -12.7908 -5.3002 8.2946\nSe -8.5815 8.3223 8.4491\nSe -5.8113 -2.7099 8.4568\nSe -3.0411 -13.7420 8.4645\nSe -1.6020 10.9126 8.6113\nSe 1.1682 -0.1195 8.6190\nSe 3.9384 -11.1517 8.6267\nSe 5.3775 13.5030 8.7734\nSe 8.1477 2.4708 8.7811\nSe 10.9179 -8.5613 8.7888\nSe 15.1272 5.0612 8.9433\nSe -12.7964 8.9397 9.0290\nSe -10.0262 -2.0924 9.0367\nSe -7.2561 -13.1246 9.0443\nSe -5.8169 11.5301 9.1911\nSe -3.0467 0.4979 9.1988\nSe -0.2766 -10.5342 9.2065\nSe 1.1626 14.1204 9.3533\nSe 3.9328 3.0883 9.3610\nSe 6.7029 -7.9439 9.3687\nSe 10.9123 5.6786 9.5231\nSe 13.6824 -5.3535 9.5308\nSe -14.2412 -1.4750 9.6165\nSe -10.0318 12.1475 9.7710\nSe -7.2617 1.1153 9.7787\nSe -4.4915 -9.9168 9.7864\nSe -3.0523 14.7379 9.9331\nSe -0.2822 3.7057 9.9408\nSe 2.4880 -7.3265 9.9485\nSe 6.6973 6.2961 10.1030\nSe 9.4675 -4.7361 10.1107\nSe -11.4766 1.7328 10.3585\nSe -8.7065 -9.2994 10.3662\nSe -4.4971 4.3231 10.5207\nSe -1.7270 -6.7090 10.5284\nSe 2.4824 6.9135 10.6828\nSe 5.2525 -4.1187 10.6905\nSe 9.4619 9.5038 10.8450\nSe 12.2320 -1.5283 10.8527\nSe -8.7121 4.9406 11.1005\nSe -5.9419 -6.0916 11.1082\nSe -1.7326 7.5309 11.2627\nSe 1.0376 -3.5012 11.2704\nSe 3.8077 -14.5334 11.2781\nSe 5.2469 10.1213 11.4249\nSe 8.0171 -0.9109 11.4325\nSe -12.9270 5.5580 11.6804\nSe -10.1569 -5.4742 11.6881\nSe -5.9475 8.1483 11.8425\nSe -3.1774 -2.8838 11.8502\nSe -0.4072 -13.9160 11.8579\nSe 1.0320 10.7387 12.0047\nSe 3.8021 -0.2935 12.0124\nSe 6.5723 -11.3256 12.0201\nSe 10.7816 2.2969 12.1746\nSe -10.1625 8.7658 12.4224\nSe -7.3923 -2.2664 12.4301\nSe -4.6221 -13.2985 12.4378\nSe -3.1830 11.3561 12.5846\nSe -0.4128 0.3240 12.5922\nSe 2.3574 -10.7082 12.5999\nSe 6.5667 2.9143 12.7544\nSe 9.3368 -8.1178 12.7621\nSe -11.6072 -1.6490 13.0099\nSe -4.6278 0.9414 13.1721\nSe -1.8576 -10.0908 13.1798\nSe 2.3517 3.5317 13.3343\nSe 5.1219 -7.5004 13.3419\nSe 9.3312 6.1221 13.4964\nSe 12.1014 -4.9101 13.5041\nSe -8.8427 1.5588 13.7519\nSe -6.0725 -9.4733 13.7596\nSe -1.8632 4.1492 13.9141\nSe 0.9070 -6.8830 13.9218\nSe 5.1163 6.7395 14.0763\nSe 7.8865 -4.2926 14.0840\nSe -6.0781 4.7666 14.4940\nSe -3.3080 -6.2656 14.5016\nSe 0.9014 7.3570 14.6561\nSe 3.6715 -3.6752 14.6638\nSe 10.6510 -1.0849 14.8260\nSe -7.5229 -5.6481 15.0815\nSe -3.3136 7.9744 15.2360\nSe -0.5434 -3.0578 15.2437\nSe 6.4361 -0.4674 15.4058\nSe -4.7584 -2.4403 15.8235\nSe 2.2211 0.1500 15.9857\nSe 9.2006 2.7404 16.1478\nSe -8.9733 -1.8229 16.4034\nSe -1.9938 0.7674 16.5655\nSe 4.9857 3.3578 16.7277\nSe -6.2088 1.3849 17.1454\nSe 0.7707 3.9752 17.3075\nSe -3.4442 4.5926 17.8874\n" }, { "name": "CdSe-QD-D.xyz", "format": "xyz", "unit": "angstrom", "text": "1448\nModel zinc-blende CdSe nanocrystal CdSe-QD-D (spherical cut, no ligands), angstrom\nCd -5.8426 -2.0436 -19.9443\nCd -3.0946 -5.3420 -19.7163\nCd -1.7588 4.1780 -19.6930\nCd -0.3466 -8.6404 -19.4883\nCd 0.9893 0.8796 -19.4650\nCd 3.7373 -2.4188 -19.2370\nCd 5.0731 7.1013 -19.2137\nCd 6.4853 -5.7172 -19.0090\nCd 7.8211 3.8028 -18.9857\nCd -8.9541 -4.5232 -18.3154\nCd -7.6183 4.9968 -18.2920\nCd -6.2060 -7.8217 -18.0874\nCd -4.8702 1.6984 -18.0641\nCd -3.4580 -11.1201 -17.8594\nCd -2.1222 -1.6000 -17.8361\nCd -0.7864 7.9200 -17.8127\nCd 0.6259 -4.8984 -17.6081\nCd 1.9617 4.6216 -17.5847\nCd 3.3739 -8.1969 -17.3801\nCd 4.7097 1.3232 -17.3567\nCd 6.0455 10.8432 -17.3334\nCd 7.4577 -1.9752 -17.1288\nCd 8.7936 7.5448 -17.1054\nCd 10.2058 -5.2736 -16.9008\nCd 11.5416 4.2464 -16.8774\nCd -10.7297 2.5171 -16.6631\nCd -7.9817 -0.7813 -16.4351\nCd -6.6458 8.7387 -16.4118\nCd -5.2336 -4.0797 -16.2071\nCd -3.8978 5.4403 -16.1838\nCd -2.4856 -7.3781 -15.9791\nCd -1.1498 2.1419 -15.9558\nCd 0.1860 11.6620 -15.9325\nCd 0.2625 -10.6765 -15.7511\nCd 1.5983 -1.1565 -15.7278\nCd 2.9341 8.3636 -15.7045\nCd 3.0105 -13.9749 -15.5231\nCd 4.3463 -4.4549 -15.4998\nCd 5.6821 5.0651 -15.4765\nCd 7.0943 -7.7533 -15.2718\nCd 8.4302 1.7667 -15.2485\nCd 9.7660 11.2868 -15.2252\nCd 9.8424 -11.0517 -15.0438\nCd -13.8411 0.0375 -15.0342\nCd 11.1782 -1.5317 -15.0205\nCd 12.5140 7.9884 -14.9972\nCd -11.0931 -3.2609 -14.8062\nCd 13.9262 -4.8301 -14.7925\nCd -9.7573 6.2591 -14.7829\nCd -8.3451 -6.5594 -14.5782\nCd -7.0092 2.9607 -14.5549\nCd -5.6734 12.4807 -14.5315\nCd -5.5970 -9.8578 -14.3502\nCd -4.2612 -0.3377 -14.3269\nCd -2.9254 9.1823 -14.3035\nCd -2.8490 -13.1562 -14.1222\nCd -1.5132 -3.6361 -14.0989\nCd -0.1774 5.8839 -14.0756\nCd 1.1585 15.4039 -14.0522\nCd 1.2349 -6.9346 -13.8709\nCd 2.5707 2.5855 -13.8476\nCd 3.9065 12.1055 -13.8242\nCd 3.9829 -10.2330 -13.6429\nCd 5.3187 -0.7129 -13.6196\nCd 6.6545 8.8071 -13.5962\nCd 6.7309 -13.5314 -13.4149\nCd 8.0668 -4.0113 -13.3916\nCd 9.4026 5.5087 -13.3682\nCd -14.2045 -5.7406 -13.1773\nCd 10.8148 -7.3098 -13.1636\nCd -12.8687 3.7794 -13.1539\nCd 12.1506 2.2103 -13.1403\nCd -11.4565 -9.0390 -12.9493\nCd -10.1207 0.4810 -12.9259\nCd 14.8986 -1.0881 -12.9123\nCd -8.7849 10.0010 -12.9026\nCd -8.7085 -12.3374 -12.7213\nCd -7.3726 -2.8174 -12.6979\nCd -6.0368 6.7026 -12.6746\nCd -4.7010 16.2227 -12.6513\nCd -5.9604 -15.6358 -12.4933\nCd -4.6246 -6.1158 -12.4699\nCd -3.2888 3.4042 -12.4466\nCd -1.9530 12.9243 -12.4233\nCd -1.8766 -9.4142 -12.2419\nCd -0.5408 0.1058 -12.2186\nCd 0.7951 9.6258 -12.1953\nCd 0.8715 -12.7126 -12.0140\nCd 2.2073 -3.1926 -11.9906\nCd 3.5431 6.3274 -11.9673\nCd 4.8789 15.8475 -11.9440\nCd 3.6195 -16.0110 -11.7860\nCd 4.9553 -6.4910 -11.7626\nCd 6.2911 3.0290 -11.7393\nCd 7.6269 12.5491 -11.7160\nCd 7.7034 -9.7894 -11.5346\nCd -15.9802 1.2998 -11.5250\nCd 9.0392 -0.2694 -11.5113\nCd 10.3750 9.2506 -11.4880\nCd 10.4514 -13.0878 -11.3066\nCd -13.2321 -1.9987 -11.2970\nCd 11.7872 -3.5678 -11.2833\nCd -11.8963 7.5214 -11.2737\nCd 13.1230 5.9522 -11.2600\nCd -10.4841 -5.2971 -11.0690\nCd 14.5352 -6.8662 -11.0553\nCd -9.1483 4.2230 -11.0457\nCd 15.8711 2.6538 -11.0320\nCd -7.8124 13.7430 -11.0224\nCd -7.7360 -8.5955 -10.8410\nCd -6.4002 0.9246 -10.8177\nCd -5.0644 10.4446 -10.7944\nCd -4.9880 -11.8939 -10.6130\nCd -3.6522 -2.3739 -10.5897\nCd -2.3164 7.1462 -10.5664\nCd -0.9806 16.6662 -10.5430\nCd -2.2400 -15.1923 -10.3850\nCd -0.9042 -5.6723 -10.3617\nCd 0.4317 3.8478 -10.3384\nCd 1.7675 13.3678 -10.3150\nCd 0.5081 -18.4907 -10.1570\nCd 1.8439 -8.9707 -10.1337\nCd 3.1797 0.5494 -10.1104\nCd 4.5155 10.0694 -10.0871\nCd 4.5919 -12.2691 -9.9057\nCd 5.9277 -2.7491 -9.8824\nCd 7.2635 6.7710 -9.8591\nCd 8.5994 16.2910 -9.8357\nCd 7.3400 -15.5675 -9.6777\nCd -16.3435 -4.4783 -9.6681\nCd 8.6758 -6.0475 -9.6544\nCd -15.0077 5.0417 -9.6447\nCd 10.0116 3.4726 -9.6311\nCd 11.3474 12.9926 -9.6077\nCd -13.5955 -7.7767 -9.4401\nCd 11.4238 -9.3459 -9.4264\nCd -12.2597 1.7433 -9.4167\nCd 12.7596 0.1742 -9.4031\nCd -10.9239 11.2633 -9.3934\nCd 14.0954 9.6942 -9.3797\nCd -10.8475 -11.0751 -9.2121\nCd 14.1718 -12.6443 -9.1984\nCd -9.5117 -1.5551 -9.1887\nCd 15.5077 -3.1242 -9.1751\nCd -8.1758 7.9649 -9.1654\nCd 16.8435 6.3958 -9.1518\nCd -6.8400 17.4850 -9.1421\nCd -8.0994 -14.3736 -8.9841\nCd -6.7636 -4.8535 -8.9608\nCd 18.2557 -6.4227 -8.9471\nCd -5.4278 4.6665 -8.9374\nCd -4.0920 14.1866 -8.9141\nCd -5.3514 -17.6720 -8.7561\nCd -4.0156 -8.1519 -8.7328\nCd -2.6798 1.3681 -8.7094\nCd -1.3440 10.8881 -8.6861\nCd -1.2676 -11.4503 -8.5048\nCd 0.0683 -1.9303 -8.4814\nCd 1.4041 7.5897 -8.4581\nCd 2.7399 17.1098 -8.4348\nCd 1.4805 -14.7487 -8.2768\nCd 2.8163 -5.2287 -8.2534\nCd 4.1521 4.2913 -8.2301\nCd 5.4879 13.8114 -8.2068\nCd 4.2285 -18.0472 -8.0488\nCd 5.5643 -8.5271 -8.0255\nCd -18.1192 2.5620 -8.0158\nCd 6.9001 0.9929 -8.0021\nCd 8.2360 10.5129 -7.9788\nCd -16.7069 -10.2564 -7.8111\nCd 8.3124 -11.8255 -7.7975\nCd -15.3711 -0.7364 -7.7878\nCd 9.6482 -2.3055 -7.7741\nCd -14.0353 8.7837 -7.7645\nCd 10.9840 7.2145 -7.7508\nCd -13.9589 -13.5548 -7.5831\nCd 11.0604 -15.1239 -7.5695\nCd -12.6231 -4.0348 -7.5598\nCd 12.3962 -5.6039 -7.5461\nCd -11.2873 5.4853 -7.5365\nCd 13.7320 3.9161 -7.5228\nCd -9.9515 15.0053 -7.5132\nCd -9.8751 -7.3332 -7.3318\nCd 15.1443 -8.9023 -7.3181\nCd -8.5392 2.1869 -7.3085\nCd 16.4801 0.6177 -7.2948\nCd -7.2034 11.7069 -7.2852\nCd -7.1270 -10.6316 -7.1038\nCd -5.7912 -1.1116 -7.0805\nCd 19.2281 -2.6807 -7.0668\nCd -4.4554 8.4085 -7.0572\nCd -3.1196 17.9285 -7.0339\nCd -4.3790 -13.9300 -6.8758\nCd -3.0432 -4.4100 -6.8525\nCd -1.7074 5.1101 -6.8292\nCd -0.3715 14.6301 -6.8059\nCd -1.6310 -17.2284 -6.6478\nCd -0.2951 -7.7084 -6.6245\nCd 1.0407 1.8117 -6.6012\nCd 2.3765 11.3317 -6.5779\nCd 2.4529 -11.0068 -6.3965\nCd 3.7887 -1.4868 -6.3732\nCd 5.1245 8.0333 -6.3499\nCd 6.4603 17.5533 -6.3265\nCd 5.2009 -14.3052 -6.1685\nCd -18.4826 -3.2160 -6.1589\nCd 6.5367 -4.7852 -6.1452\nCd -17.1468 6.3040 -6.1356\nCd 7.8726 4.7349 -6.1219\nCd 9.2084 14.2549 -6.0986\nCd 7.9490 -17.6036 -5.9405\nCd -15.7345 -6.5144 -5.9309\nCd 9.2848 -8.0836 -5.9172\nCd -14.3987 3.0056 -5.9076\nCd 10.6206 1.4365 -5.8939\nCd -13.0629 12.5256 -5.8842\nCd 11.9564 10.9565 -5.8706\nCd -12.9865 -9.8128 -5.7029\nCd 12.0328 -11.3820 -5.6892\nCd -11.6507 -0.2928 -5.6796\nCd 13.3686 -1.8620 -5.6659\nCd -10.3149 9.2272 -5.6562\nCd 14.7045 7.6581 -5.6426\nCd -10.2385 -13.1113 -5.4749\nCd -8.9026 -3.5912 -5.4516\nCd 16.1167 -5.1604 -5.4379\nCd -7.5668 5.9288 -5.4282\nCd 17.4525 4.3597 -5.4146\nCd -6.2310 15.4488 -5.4049\nCd -7.4904 -16.4097 -5.2469\nCd -6.1546 -6.8896 -5.2236\nCd 18.8647 -8.4588 -5.2099\nCd -4.8188 2.6304 -5.2002\nCd 20.2005 1.0613 -5.1866\nCd -3.4830 12.1504 -5.1769\nCd -4.7424 -19.7081 -5.0189\nCd -3.4066 -10.1880 -4.9956\nCd -2.0708 -0.6680 -4.9723\nCd -0.7349 8.8520 -4.9489\nCd 0.6009 18.3721 -4.9256\nCd -0.6585 -13.4865 -4.7676\nCd 0.6773 -3.9664 -4.7443\nCd 2.0131 5.5536 -4.7209\nCd 3.3489 15.0736 -4.6976\nCd 2.0895 -16.7849 -4.5396\nCd 3.4253 -7.2648 -4.5163\nCd -20.2582 3.8243 -4.5066\nCd 4.7611 2.2552 -4.4929\nCd 6.0969 11.7752 -4.4696\nCd 4.8375 -20.0833 -4.3116\nCd -18.8460 -8.9941 -4.3019\nCd 6.1734 -10.5632 -4.2883\nCd -17.5102 0.5259 -4.2786\nCd 7.5092 -1.0432 -4.2649\nCd -16.1743 10.0460 -4.2553\nCd 8.8450 8.4768 -4.2416\nCd 10.1808 17.9969 -4.2183\nCd -16.0979 -12.2925 -4.0740\nCd 8.9214 -13.8617 -4.0603\nCd -14.7621 -2.7725 -4.0506\nCd 10.2572 -4.3416 -4.0370\nCd -13.4263 6.7476 -4.0273\nCd 11.5930 5.1784 -4.0136\nCd -12.0905 16.2676 -4.0040\nCd 12.9288 14.6985 -3.9903\nCd -13.3499 -15.5909 -3.8460\nCd 11.6694 -17.1601 -3.8323\nCd -12.0141 -6.0709 -3.8226\nCd 13.0052 -7.6400 -3.8090\nCd -10.6783 3.4491 -3.7993\nCd 14.3411 1.8800 -3.7856\nCd -9.3425 12.9692 -3.7760\nCd 15.6769 11.4000 -3.7623\nCd -9.2660 -9.3693 -3.5946\nCd 15.7533 -10.9384 -3.5810\nCd -7.9302 0.1507 -3.5713\nCd 17.0891 -1.4184 -3.5576\nCd -6.5944 9.6708 -3.5480\nCd 18.4249 8.1016 -3.5343\nCd -5.2586 19.1908 -3.5247\nCd -6.5180 -12.6677 -3.3666\nCd -5.1822 -3.1477 -3.3433\nCd 19.8371 -4.7168 -3.3296\nCd -3.8464 6.3724 -3.3200\nCd -2.5106 15.8924 -3.2967\nCd -3.7700 -15.9661 -3.1386\nCd -2.4342 -6.4461 -3.1153\nCd -1.0983 3.0739 -3.0920\nCd 0.2375 12.5940 -3.0687\nCd -1.0219 -19.2645 -2.9107\nCd 0.3139 -9.7445 -2.8873\nCd 1.6497 -0.2245 -2.8640\nCd 2.9855 9.2956 -2.8407\nCd 4.3213 18.8156 -2.8174\nCd 3.0619 -13.0429 -2.6593\nCd -20.6216 -1.9537 -2.6497\nCd 4.3977 -3.5229 -2.6360\nCd -19.2858 7.5663 -2.6264\nCd 5.7335 5.9972 -2.6127\nCd 7.0694 15.5172 -2.5894\nCd 5.8100 -16.3413 -2.4313\nCd -17.8736 -5.2521 -2.4217\nCd 7.1458 -6.8213 -2.4080\nCd -16.5377 4.2679 -2.3984\nCd 8.4816 2.6988 -2.3847\nCd -15.2019 13.7879 -2.3750\nCd 9.8174 12.2188 -2.3614\nCd -15.1255 -8.5506 -2.1937\nCd 9.8938 -10.1197 -2.1800\nCd -13.7897 0.9695 -2.1704\nCd 11.2296 -0.5997 -2.1567\nCd -12.4539 10.4895 -2.1471\nCd 12.5654 8.9204 -2.1334\nCd -12.3775 -11.8490 -1.9657\nCd 12.6418 -13.4181 -1.9520\nCd -11.0417 -2.3289 -1.9424\nCd 13.9777 -3.8981 -1.9287\nCd -9.7059 7.1911 -1.9191\nCd 15.3135 5.6220 -1.9054\nCd -8.3700 16.7111 -1.8957\nCd -9.6294 -15.1474 -1.7377\nCd -8.2936 -5.6273 -1.7144\nCd 16.7257 -7.1965 -1.7007\nCd -6.9578 3.8927 -1.6911\nCd 18.0615 2.3236 -1.6774\nCd -5.6220 13.4127 -1.6677\nCd -6.8814 -18.4458 -1.5097\nCd -5.5456 -8.9258 -1.4864\nCd -4.2098 0.5943 -1.4631\nCd 20.8095 -0.9749 -1.4494\nCd -2.8740 10.1143 -1.4397\nCd -1.5382 19.6344 -1.4164\nCd -2.7976 -12.2242 -1.2584\nCd -1.4617 -2.7041 -1.2351\nCd -0.1259 6.8159 -1.2117\nCd 1.2099 16.3359 -1.1884\nCd -0.0495 -15.5226 -1.0304\nCd 1.2863 -6.0025 -1.0071\nCd 2.6221 3.5175 -0.9838\nCd 3.9579 13.0375 -0.9604\nCd 2.6985 -18.8210 -0.8024\nCd 4.0343 -9.3009 -0.7791\nCd -19.6492 1.7882 -0.7694\nCd 5.3701 0.2191 -0.7558\nCd 6.7060 9.7391 -0.7324\nCd 8.0418 19.2592 -0.7091\nCd -18.2370 -11.0302 -0.5648\nCd 6.7824 -12.5994 -0.5511\nCd -16.9011 -1.5102 -0.5414\nCd 8.1182 -3.0793 -0.5278\nCd -15.5653 8.0099 -0.5181\nCd 9.4540 6.4407 -0.5044\nCd 10.7898 15.9607 -0.4811\nCd -15.4889 -14.3286 -0.3368\nCd 9.5304 -15.8978 -0.3231\nCd -14.1531 -4.8086 -0.3134\nCd 10.8662 -6.3777 -0.2998\nCd -12.8173 4.7114 -0.2901\nCd 12.2020 3.1423 -0.2764\nCd -11.4815 14.2315 -0.2668\nCd 13.5378 12.6623 -0.2531\nCd -11.4051 -8.1070 -0.0855\nCd 13.6143 -9.6761 -0.0718\nCd -10.0693 1.4130 -0.0621\nCd 14.9501 -0.1561 -0.0485\nCd -8.7334 10.9331 -0.0388\nCd 16.2859 9.3639 -0.0251\nCd -8.6570 -11.4054 0.1425\nCd 16.3623 -12.9746 0.1562\nCd -7.3212 -1.8854 0.1659\nCd 17.6981 -3.4545 0.1795\nCd -5.9854 7.6347 0.1892\nCd 19.0339 6.0655 0.2029\nCd -4.6496 17.1547 0.2125\nCd -5.9090 -14.7038 0.3705\nCd -4.5732 -5.1838 0.3939\nCd -3.2374 4.3362 0.4172\nCd -1.9016 13.8563 0.4405\nCd -3.1610 -18.0022 0.5985\nCd -1.8251 -8.4822 0.6219\nCd -0.4893 1.0378 0.6452\nCd 0.8465 10.5579 0.6685\nCd 2.1823 20.0779 0.6918\nCd -0.4129 -21.3006 0.8265\nCd 0.9229 -11.7806 0.8499\nCd 2.2587 -2.2606 0.8732\nCd 3.5945 7.2595 0.8965\nCd 4.9303 16.7795 0.9198\nCd 3.6709 -15.0790 1.0778\nCd -20.0126 -3.9898 1.0875\nCd 5.0067 -5.5590 1.1012\nCd -18.6768 5.5302 1.1108\nCd 6.3426 3.9610 1.1245\nCd 7.6784 13.4811 1.1478\nCd 6.4190 -18.3774 1.3058\nCd -17.2645 -7.2883 1.3155\nCd 7.7548 -8.8574 1.3292\nCd -15.9287 2.2318 1.3388\nCd 9.0906 0.6626 1.3525\nCd -14.5929 11.7518 1.3621\nCd 10.4264 10.1827 1.3758\nCd -14.5165 -10.5867 1.5435\nCd 10.5028 -12.1558 1.5572\nCd -13.1807 -1.0666 1.5668\nCd 11.8386 -2.6358 1.5805\nCd -11.8449 8.4534 1.5901\nCd 13.1744 6.8843 1.6038\nCd -10.5091 17.9734 1.6135\nCd -11.7685 -13.8851 1.7715\nCd 13.2509 -15.4542 1.7852\nCd -10.4327 -4.3650 1.7948\nCd 14.5867 -5.9342 1.8085\nCd -9.0968 5.1550 1.8181\nCd 15.9225 3.5858 1.8318\nCd -7.7610 14.6750 1.8415\nCd -9.0204 -17.1835 1.9995\nCd -7.6846 -7.6635 2.0228\nCd 17.3347 -9.2326 2.0365\nCd -6.3488 1.8566 2.0461\nCd 18.6705 0.2874 2.0598\nCd -5.0130 11.3766 2.0694\nCd -3.6772 20.8966 2.0928\nCd -4.9366 -10.9619 2.2508\nCd -3.6008 -1.4418 2.2741\nCd -2.2650 8.0782 2.2974\nCd -0.9291 17.5982 2.3208\nCd -2.1885 -14.2603 2.4788\nCd -0.8527 -4.7402 2.5021\nCd 0.4831 4.7798 2.5254\nCd 1.8189 14.2998 2.5488\nCd 0.5595 -17.5587 2.7068\nCd 1.8953 -8.0387 2.7301\nCd 3.2311 1.4814 2.7534\nCd 4.5669 11.0014 2.7768\nCd 3.3075 -20.8571 2.9348\nCd 4.6433 -11.3371 2.9581\nCd -19.0402 -0.2479 2.9677\nCd 5.9792 -1.8170 2.9814\nCd -17.7043 9.2721 2.9911\nCd 7.3150 7.7030 3.0047\nCd 8.6508 17.2230 3.0281\nCd 7.3914 -14.6355 3.1861\nCd -16.2921 -3.5463 3.1957\nCd 8.7272 -5.1154 3.2094\nCd -14.9563 5.9737 3.2191\nCd 10.0630 4.4046 3.2327\nCd -13.6205 15.4938 3.2424\nCd 11.3988 13.9246 3.2561\nCd 10.1394 -17.9339 3.4141\nCd -13.5441 -6.8447 3.4237\nCd 11.4752 -8.4139 3.4374\nCd -12.2083 2.6753 3.4471\nCd 12.8110 1.1062 3.4607\nCd -10.8725 12.1954 3.4704\nCd 14.1469 10.6262 3.4841\nCd -10.7961 -10.1431 3.6517\nCd 14.2233 -11.7123 3.6654\nCd -9.4602 -0.6231 3.6751\nCd 15.5591 -2.1922 3.6887\nCd -8.1244 8.8969 3.6984\nCd 16.8949 7.3278 3.7121\nCd -6.7886 18.4170 3.7217\nCd -8.0480 -13.4415 3.8797\nCd -6.7122 -3.9215 3.9031\nCd 18.3071 -5.4906 3.9167\nCd -5.3764 5.5985 3.9264\nCd 19.6429 4.0294 3.9400\nCd -4.0406 15.1186 3.9497\nCd -5.3000 -16.7399 4.1077\nCd -3.9642 -7.2199 4.1310\nCd -2.6284 2.3001 4.1544\nCd -1.2925 11.8202 4.1777\nCd -2.5519 -20.0384 4.3357\nCd -1.2161 -10.5183 4.3590\nCd 0.1197 -0.9983 4.3824\nCd 1.4555 8.5218 4.4057\nCd 2.7913 18.0418 4.4290\nCd 1.5319 -13.8167 4.5870\nCd 2.8677 -4.2967 4.6104\nCd 4.2035 5.2233 4.6337\nCd 5.5393 14.7434 4.6570\nCd 4.2799 -17.1151 4.8150\nCd -19.4036 -6.0260 4.8247\nCd 5.6158 -7.5951 4.8384\nCd -18.0677 3.4941 4.8480\nCd 6.9516 1.9249 4.8617\nCd 8.2874 11.4450 4.8850\nCd -16.6555 -9.3244 5.0527\nCd 8.3638 -10.8935 5.0663\nCd -15.3197 0.1957 5.0760\nCd 9.6996 -1.3735 5.0897\nCd -13.9839 9.7157 5.0993\nCd 11.0354 8.1466 5.1130\nCd -13.9075 -12.6228 5.2807\nCd 11.1118 -14.1919 5.2943\nCd -12.5717 -3.1028 5.3040\nCd 12.4476 -4.6719 5.3177\nCd -11.2359 6.4173 5.3273\nCd 13.7835 4.8481 5.3410\nCd -9.9000 15.9373 5.3506\nCd -11.1595 -15.9212 5.5087\nCd -9.8236 -6.4012 5.5320\nCd 15.1957 -7.9703 5.5457\nCd -8.4878 3.1189 5.5553\nCd 16.5315 1.5497 5.5690\nCd -7.1520 12.6389 5.5786\nCd -7.0756 -9.6996 5.7600\nCd -5.7398 -0.1795 5.7833\nCd 19.2795 -1.7487 5.7970\nCd -4.4040 9.3405 5.8066\nCd -3.0682 18.8605 5.8300\nCd -4.3276 -12.9980 5.9880\nCd -2.9918 -3.4779 6.0113\nCd -1.6559 6.0421 6.0346\nCd -0.3201 15.5621 6.0579\nCd -1.5795 -16.2964 6.2160\nCd -0.2437 -6.7764 6.2393\nCd 1.0921 2.7437 6.2626\nCd 2.4279 12.2637 6.2859\nCd 1.1685 -19.5948 6.4440\nCd 2.5043 -10.0748 6.4673\nCd 3.8401 -0.5547 6.4906\nCd 5.1759 8.9653 6.5139\nCd 6.5118 18.4853 6.5373\nCd 5.2524 -13.3732 6.6953\nCd -18.4311 -2.2840 6.7049\nCd 6.5882 -3.8531 6.7186\nCd -17.0953 7.2360 6.7283\nCd 7.9240 5.6669 6.7419\nCd 9.2598 15.1869 6.7653\nCd 8.0004 -16.6716 6.9233\nCd -15.6831 -5.5824 6.9329\nCd 9.3362 -7.1516 6.9466\nCd -14.3473 3.9376 6.9562\nCd 10.6720 2.3685 6.9699\nCd -13.0115 13.4577 6.9796\nCd 12.0078 11.8885 6.9932\nCd -12.9351 -8.8808 7.1609\nCd 12.0842 -10.4500 7.1746\nCd -11.5993 0.6392 7.1842\nCd 13.4201 -0.9299 7.1979\nCd -10.2634 10.1592 7.2076\nCd 14.7559 8.5901 7.2212\nCd -10.1870 -12.1792 7.3889\nCd -8.8512 -2.6592 7.4122\nCd 16.1681 -4.2283 7.4259\nCd -7.5154 6.8608 7.4356\nCd 17.5039 5.2917 7.4492\nCd -6.1796 16.3809 7.4589\nCd -7.4390 -15.4776 7.6169\nCd -6.1032 -5.9576 7.6402\nCd -4.7674 3.5624 7.6636\nCd -3.4316 13.0825 7.6869\nCd -4.6910 -18.7761 7.8449\nCd -3.3552 -9.2560 7.8682\nCd -2.0193 0.2640 7.8916\nCd -0.6835 9.7840 7.9149\nCd 0.6523 19.3041 7.9382\nCd -0.6071 -12.5544 8.0962\nCd 0.7287 -3.0344 8.1195\nCd 2.0645 6.4856 8.1429\nCd 3.4003 16.0057 8.1662\nCd 2.1409 -15.8528 8.3242\nCd 3.4767 -6.3328 8.3475\nCd 4.8126 3.1872 8.3709\nCd 6.1484 12.7073 8.3942\nCd 6.2248 -9.6312 8.5755\nCd -17.4587 1.4580 8.5852\nCd 7.5606 -0.1112 8.5989\nCd -16.1229 10.9780 8.6085\nCd 8.8964 9.4088 8.6222\nCd 8.9728 -12.9296 8.8035\nCd -14.7107 -1.8405 8.8132\nCd 10.3086 -3.4096 8.8269\nCd -13.3749 7.6796 8.8365\nCd 11.6444 6.1104 8.8502\nCd -11.9627 -5.1389 9.0412\nCd 13.0567 -6.7080 9.0548\nCd -10.6268 4.3812 9.0645\nCd 14.3925 2.8120 9.0782\nCd -9.2910 13.9012 9.0878\nCd -9.2146 -8.4373 9.2692\nCd 15.8047 -10.0064 9.2828\nCd -7.8788 1.0828 9.2925\nCd 17.1405 -0.4864 9.3062\nCd -6.5430 10.6028 9.3158\nCd -6.4666 -11.7357 9.4972\nCd -5.1308 -2.2157 9.5205\nCd -3.7950 7.3044 9.5438\nCd -2.4591 16.8244 9.5671\nCd -3.7186 -15.0341 9.7252\nCd -2.3827 -5.5141 9.7485\nCd -1.0469 4.0060 9.7718\nCd 0.2889 13.5260 9.7951\nCd -0.9705 -18.3325 9.9532\nCd 0.3653 -8.8125 9.9765\nCd 1.7011 0.7076 9.9998\nCd 3.0369 10.2276 10.0231\nCd 3.1133 -12.1109 10.2045\nCd 4.4492 -2.5909 10.2278\nCd 5.7850 6.9292 10.2511\nCd 7.1208 16.4492 10.2744\nCd 5.8614 -15.4093 10.4325\nCd -17.8221 -4.3201 10.4421\nCd 7.1972 -5.8893 10.4558\nCd -16.4863 5.1999 10.4654\nCd 8.5330 3.6308 10.4791\nCd 9.8688 13.1508 10.5024\nCd -15.0741 -7.6185 10.6701\nCd 9.9452 -9.1877 10.6838\nCd -13.7383 1.9015 10.6934\nCd 11.2810 0.3324 10.7071\nCd -12.4025 11.4215 10.7168\nCd 12.6169 9.8524 10.7304\nCd -12.3261 -10.9169 10.8981\nCd 12.6933 -12.4861 10.9118\nCd -10.9902 -1.3969 10.9214\nCd 14.0291 -2.9660 10.9351\nCd -9.6544 8.1231 10.9447\nCd 15.3649 6.5540 10.9584\nCd -9.5780 -14.2154 11.1261\nCd -8.2422 -4.6953 11.1494\nCd 16.7771 -6.2645 11.1631\nCd -6.9064 4.8247 11.1727\nCd -5.5706 14.3448 11.1961\nCd -5.4942 -7.9937 11.3774\nCd -4.1584 1.5263 11.4007\nCd -2.8225 11.0463 11.4241\nCd -2.7461 -11.2921 11.6054\nCd -1.4103 -1.7721 11.6287\nCd -0.0745 7.7479 11.6521\nCd 1.2613 17.2680 11.6754\nCd 0.0019 -14.5906 11.8334\nCd 1.3377 -5.0705 11.8567\nCd 2.6735 4.4495 11.8801\nCd 4.0093 13.9696 11.9034\nCd 4.0858 -8.3689 12.0847\nCd 5.4216 1.1511 12.1080\nCd 6.7574 10.6711 12.1314\nCd 6.8338 -11.6673 12.3127\nCd -16.8497 -0.5782 12.3224\nCd 8.1696 -2.1473 12.3360\nCd 9.5054 7.3727 12.3594\nCd -14.1017 -3.8766 12.5504\nCd 10.9176 -5.4457 12.5640\nCd -12.7659 5.6435 12.5737\nCd 12.2535 4.0743 12.5874\nCd -11.3536 -7.1750 12.7784\nCd 13.6657 -8.7441 12.7920\nCd -10.0178 2.3451 12.8017\nCd 15.0015 0.7759 12.8154\nCd -8.6820 11.8651 12.8250\nCd -8.6056 -10.4734 13.0063\nCd -7.2698 -0.9534 13.0297\nCd -5.9340 8.5667 13.0530\nCd -5.8576 -13.7718 13.2343\nCd -4.5218 -4.2518 13.2577\nCd -3.1859 5.2683 13.2810\nCd -1.8501 14.7883 13.3043\nCd -1.7737 -7.5502 13.4857\nCd -0.4379 1.9699 13.5090\nCd 0.8979 11.4899 13.5323\nCd 0.9743 -10.8486 13.7137\nCd 2.3101 -1.3286 13.7370\nCd 3.6459 8.1915 13.7603\nCd 3.7224 -14.1470 13.9417\nCd 5.0582 -4.6270 13.9650\nCd 6.3940 4.8931 13.9883\nCd 7.8062 -7.9254 14.1930\nCd 9.1420 1.5947 14.2163\nCd 10.4778 11.1147 14.2396\nCd 10.5542 -11.2238 14.4210\nCd -13.1293 -0.1346 14.4306\nCd 11.8901 -1.7038 14.4443\nCd -11.7935 9.3854 14.4539\nCd 13.2259 7.8163 14.4676\nCd -10.3812 -3.4330 14.6586\nCd 14.6381 -5.0022 14.6723\nCd -9.0454 6.0870 14.6819\nCd -7.6332 -6.7314 14.8866\nCd -6.2974 2.7886 14.9099\nCd -4.9616 12.3086 14.9333\nCd -4.8852 -10.0298 15.1146\nCd -3.5493 -0.5098 15.1379\nCd -2.2135 9.0102 15.1612\nCd -2.1371 -13.3283 15.3426\nCd -0.8013 -3.8082 15.3659\nCd 0.5345 5.7118 15.3892\nCd 1.9467 -7.1066 15.5939\nCd 3.2825 2.4134 15.6172\nCd 4.6184 11.9334 15.6406\nCd 4.6948 -10.4050 15.8219\nCd 6.0306 -0.8850 15.8452\nCd 7.3664 8.6350 15.8686\nCd 8.7786 -4.1834 16.0732\nCd 10.1144 5.3366 16.0965\nCd 11.5267 -7.4818 16.3012\nCd -12.1569 3.6073 16.3109\nCd 12.8625 2.0382 16.3245\nCd -9.4088 0.3089 16.5389\nCd -8.0730 9.8290 16.5622\nCd -6.6608 -2.9895 16.7669\nCd -5.3250 6.5306 16.7902\nCd -3.9127 -6.2879 16.9949\nCd -2.5769 3.2321 17.0182\nCd -1.2411 12.7522 17.0415\nCd -1.1647 -9.5863 17.2228\nCd 0.1711 -0.0663 17.2462\nCd 1.5069 9.4538 17.2695\nCd 2.9191 -3.3647 17.4742\nCd 4.2550 6.1554 17.4975\nCd 5.6672 -6.6631 17.7022\nCd 7.0030 2.8570 17.7255\nCd 9.7510 -0.4415 17.9535\nCd -8.4364 4.0509 18.4191\nCd -5.6884 0.7525 18.6471\nCd -2.9403 -2.5459 18.8751\nCd -1.6045 6.9741 18.8984\nCd -0.1923 -5.8443 19.1031\nCd 1.1435 3.6757 19.1264\nCd 3.8916 0.3773 19.3544\nCd 6.6396 -2.9211 19.5824\nCd -1.9679 1.1960 20.7554\nCd 0.7801 -2.1024 20.9834\nSe -0.7801 2.1024 -20.9834\nSe 1.9679 -1.1960 -20.7554\nSe -6.6396 2.9211 -19.5824\nSe -3.8916 -0.3773 -19.3544\nSe -1.1435 -3.6757 -19.1264\nSe 0.1923 5.8443 -19.1031\nSe 1.6045 -6.9741 -18.8984\nSe 2.9403 2.5459 -18.8751\nSe 5.6884 -0.7525 -18.6471\nSe 8.4364 -4.0509 -18.4191\nSe -9.7510 0.4415 -17.9535\nSe -7.0030 -2.8570 -17.7255\nSe -5.6672 6.6631 -17.7022\nSe -4.2550 -6.1554 -17.4975\nSe -2.9191 3.3647 -17.4742\nSe -1.5069 -9.4538 -17.2695\nSe -0.1711 0.0663 -17.2462\nSe 1.1647 9.5863 -17.2228\nSe 1.2411 -12.7522 -17.0415\nSe 2.5769 -3.2321 -17.0182\nSe 3.9127 6.2879 -16.9949\nSe 5.3250 -6.5306 -16.7902\nSe 6.6608 2.9895 -16.7669\nSe 8.0730 -9.8290 -16.5622\nSe 9.4088 -0.3089 -16.5389\nSe -12.8625 -2.0382 -16.3245\nSe 12.1569 -3.6073 -16.3109\nSe -11.5267 7.4818 -16.3012\nSe -10.1144 -5.3366 -16.0965\nSe -8.7786 4.1834 -16.0732\nSe -7.3664 -8.6350 -15.8686\nSe -6.0306 0.8850 -15.8452\nSe -4.6948 10.4050 -15.8219\nSe -4.6184 -11.9334 -15.6406\nSe -3.2825 -2.4134 -15.6172\nSe -1.9467 7.1066 -15.5939\nSe -0.5345 -5.7118 -15.3892\nSe 0.8013 3.8082 -15.3659\nSe 2.1371 13.3283 -15.3426\nSe 2.2135 -9.0102 -15.1612\nSe 3.5493 0.5098 -15.1379\nSe 4.8852 10.0298 -15.1146\nSe 4.9616 -12.3086 -14.9333\nSe 6.2974 -2.7886 -14.9099\nSe 7.6332 6.7314 -14.8866\nSe 9.0454 -6.0870 -14.6819\nSe -14.6381 5.0022 -14.6723\nSe 10.3812 3.4330 -14.6586\nSe -13.2259 -7.8163 -14.4676\nSe 11.7935 -9.3854 -14.4539\nSe -11.8901 1.7038 -14.4443\nSe 13.1293 0.1346 -14.4306\nSe -10.5542 11.2238 -14.4210\nSe -10.4778 -11.1147 -14.2396\nSe -9.1420 -1.5947 -14.2163\nSe -7.8062 7.9254 -14.1930\nSe -6.3940 -4.8931 -13.9883\nSe -5.0582 4.6270 -13.9650\nSe -3.7224 14.1470 -13.9417\nSe -3.6459 -8.1915 -13.7603\nSe -2.3101 1.3286 -13.7370\nSe -0.9743 10.8486 -13.7137\nSe -0.8979 -11.4899 -13.5323\nSe 0.4379 -1.9699 -13.5090\nSe 1.7737 7.5502 -13.4857\nSe 1.8501 -14.7883 -13.3043\nSe 3.1859 -5.2683 -13.2810\nSe 4.5218 4.2518 -13.2577\nSe 5.8576 13.7718 -13.2343\nSe 5.9340 -8.5667 -13.0530\nSe 7.2698 0.9534 -13.0297\nSe 8.6056 10.4734 -13.0063\nSe 8.6820 -11.8651 -12.8250\nSe -15.0015 -0.7759 -12.8154\nSe 10.0178 -2.3451 -12.8017\nSe -13.6657 8.7441 -12.7920\nSe 11.3536 7.1750 -12.7784\nSe -12.2535 -4.0743 -12.5874\nSe 12.7659 -5.6435 -12.5737\nSe -10.9176 5.4457 -12.5640\nSe 14.1017 3.8766 -12.5504\nSe -9.5054 -7.3727 -12.3594\nSe -8.1696 2.1473 -12.3360\nSe 16.8497 0.5782 -12.3224\nSe -6.8338 11.6673 -12.3127\nSe -6.7574 -10.6711 -12.1314\nSe -5.4216 -1.1511 -12.1080\nSe -4.0858 8.3689 -12.0847\nSe -4.0093 -13.9696 -11.9034\nSe -2.6735 -4.4495 -11.8801\nSe -1.3377 5.0705 -11.8567\nSe -0.0019 14.5906 -11.8334\nSe -1.2613 -17.2680 -11.6754\nSe 0.0745 -7.7479 -11.6521\nSe 1.4103 1.7721 -11.6287\nSe 2.7461 11.2921 -11.6054\nSe 2.8225 -11.0463 -11.4241\nSe 4.1584 -1.5263 -11.4007\nSe 5.4942 7.9937 -11.3774\nSe 5.5706 -14.3448 -11.1961\nSe 6.9064 -4.8247 -11.1727\nSe -16.7771 6.2645 -11.1631\nSe 8.2422 4.6953 -11.1494\nSe 9.5780 14.2154 -11.1261\nSe -15.3649 -6.5540 -10.9584\nSe 9.6544 -8.1231 -10.9447\nSe -14.0291 2.9660 -10.9351\nSe 10.9902 1.3969 -10.9214\nSe -12.6933 12.4861 -10.9118\nSe 12.3261 10.9169 -10.8981\nSe -12.6169 -9.8524 -10.7304\nSe 12.4025 -11.4215 -10.7168\nSe -11.2810 -0.3324 -10.7071\nSe 13.7383 -1.9015 -10.6934\nSe -9.9452 9.1877 -10.6838\nSe 15.0741 7.6185 -10.6701\nSe -9.8688 -13.1508 -10.5024\nSe -8.5330 -3.6308 -10.4791\nSe 16.4863 -5.1999 -10.4654\nSe -7.1972 5.8893 -10.4558\nSe 17.8221 4.3201 -10.4421\nSe -5.8614 15.4093 -10.4325\nSe -7.1208 -16.4492 -10.2744\nSe -5.7850 -6.9292 -10.2511\nSe -4.4492 2.5909 -10.2278\nSe -3.1133 12.1109 -10.2045\nSe -3.0369 -10.2276 -10.0231\nSe -1.7011 -0.7076 -9.9998\nSe -0.3653 8.8125 -9.9765\nSe 0.9705 18.3325 -9.9532\nSe -0.2889 -13.5260 -9.7951\nSe 1.0469 -4.0060 -9.7718\nSe 2.3827 5.5141 -9.7485\nSe 3.7186 15.0341 -9.7252\nSe 2.4591 -16.8244 -9.5671\nSe 3.7950 -7.3044 -9.5438\nSe 5.1308 2.2157 -9.5205\nSe 6.4666 11.7357 -9.4972\nSe 6.5430 -10.6028 -9.3158\nSe -17.1405 0.4864 -9.3062\nSe 7.8788 -1.0828 -9.2925\nSe -15.8047 10.0064 -9.2828\nSe 9.2146 8.4373 -9.2692\nSe 9.2910 -13.9012 -9.0878\nSe -14.3925 -2.8120 -9.0782\nSe 10.6268 -4.3812 -9.0645\nSe -13.0567 6.7080 -9.0548\nSe 11.9627 5.1389 -9.0412\nSe -11.6444 -6.1104 -8.8502\nSe 13.3749 -7.6796 -8.8365\nSe -10.3086 3.4096 -8.8269\nSe 14.7107 1.8405 -8.8132\nSe -8.9728 12.9296 -8.8035\nSe -8.8964 -9.4088 -8.6222\nSe 16.1229 -10.9780 -8.6085\nSe -7.5606 0.1112 -8.5989\nSe 17.4587 -1.4580 -8.5852\nSe -6.2248 9.6312 -8.5755\nSe -6.1484 -12.7073 -8.3942\nSe -4.8126 -3.1872 -8.3709\nSe -3.4767 6.3328 -8.3475\nSe -2.1409 15.8528 -8.3242\nSe -3.4003 -16.0057 -8.1662\nSe -2.0645 -6.4856 -8.1429\nSe -0.7287 3.0344 -8.1195\nSe 0.6071 12.5544 -8.0962\nSe -0.6523 -19.3041 -7.9382\nSe 0.6835 -9.7840 -7.9149\nSe 2.0193 -0.2640 -7.8916\nSe 3.3552 9.2560 -7.8682\nSe 4.6910 18.7761 -7.8449\nSe 3.4316 -13.0825 -7.6869\nSe 4.7674 -3.5624 -7.6636\nSe 6.1032 5.9576 -7.6402\nSe 7.4390 15.4776 -7.6169\nSe 6.1796 -16.3809 -7.4589\nSe -17.5039 -5.2917 -7.4492\nSe 7.5154 -6.8608 -7.4356\nSe -16.1681 4.2283 -7.4259\nSe 8.8512 2.6592 -7.4122\nSe 10.1870 12.1792 -7.3889\nSe -14.7559 -8.5901 -7.2212\nSe 10.2634 -10.1592 -7.2076\nSe -13.4201 0.9299 -7.1979\nSe 11.5993 -0.6392 -7.1842\nSe -12.0842 10.4500 -7.1746\nSe 12.9351 8.8808 -7.1609\nSe -12.0078 -11.8885 -6.9932\nSe 13.0115 -13.4577 -6.9796\nSe -10.6720 -2.3685 -6.9699\nSe 14.3473 -3.9376 -6.9562\nSe -9.3362 7.1516 -6.9466\nSe 15.6831 5.5824 -6.9329\nSe -8.0004 16.6716 -6.9233\nSe -9.2598 -15.1869 -6.7653\nSe -7.9240 -5.6669 -6.7419\nSe 17.0953 -7.2360 -6.7283\nSe -6.5882 3.8531 -6.7186\nSe 18.4311 2.2840 -6.7049\nSe -5.2524 13.3732 -6.6953\nSe -6.5118 -18.4853 -6.5373\nSe -5.1759 -8.9653 -6.5139\nSe -3.8401 0.5547 -6.4906\nSe -2.5043 10.0748 -6.4673\nSe -1.1685 19.5948 -6.4440\nSe -2.4279 -12.2637 -6.2859\nSe -1.0921 -2.7437 -6.2626\nSe 0.2437 6.7764 -6.2393\nSe 1.5795 16.2964 -6.2160\nSe 0.3201 -15.5621 -6.0579\nSe 1.6559 -6.0421 -6.0346\nSe 2.9918 3.4779 -6.0113\nSe 4.3276 12.9980 -5.9880\nSe 3.0682 -18.8605 -5.8300\nSe 4.4040 -9.3405 -5.8066\nSe -19.2795 1.7487 -5.7970\nSe 5.7398 0.1795 -5.7833\nSe 7.0756 9.6996 -5.7600\nSe 7.1520 -12.6389 -5.5786\nSe -16.5315 -1.5497 -5.5690\nSe 8.4878 -3.1189 -5.5553\nSe -15.1957 7.9703 -5.5457\nSe 9.8236 6.4012 -5.5320\nSe 11.1595 15.9212 -5.5087\nSe 9.9000 -15.9373 -5.3506\nSe -13.7835 -4.8481 -5.3410\nSe 11.2359 -6.4173 -5.3273\nSe -12.4476 4.6719 -5.3177\nSe 12.5717 3.1028 -5.3040\nSe -11.1118 14.1919 -5.2943\nSe 13.9075 12.6228 -5.2807\nSe -11.0354 -8.1466 -5.1130\nSe 13.9839 -9.7157 -5.0993\nSe -9.6996 1.3735 -5.0897\nSe 15.3197 -0.1957 -5.0760\nSe -8.3638 10.8935 -5.0663\nSe 16.6555 9.3244 -5.0527\nSe -8.2874 -11.4450 -4.8850\nSe -6.9516 -1.9249 -4.8617\nSe 18.0677 -3.4941 -4.8480\nSe -5.6158 7.5951 -4.8384\nSe 19.4036 6.0260 -4.8247\nSe -4.2799 17.1151 -4.8150\nSe -5.5393 -14.7434 -4.6570\nSe -4.2035 -5.2233 -4.6337\nSe -2.8677 4.2967 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8.9608\nSe 8.0994 14.3736 8.9841\nSe 6.8400 -17.4850 9.1421\nSe -16.8435 -6.3958 9.1518\nSe 8.1758 -7.9649 9.1654\nSe -15.5077 3.1242 9.1751\nSe 9.5117 1.5551 9.1887\nSe -14.1718 12.6443 9.1984\nSe 10.8475 11.0751 9.2121\nSe -14.0954 -9.6942 9.3797\nSe 10.9239 -11.2633 9.3934\nSe -12.7596 -0.1742 9.4031\nSe 12.2597 -1.7433 9.4167\nSe -11.4238 9.3459 9.4264\nSe 13.5955 7.7767 9.4401\nSe -11.3474 -12.9926 9.6077\nSe -10.0116 -3.4726 9.6311\nSe 15.0077 -5.0417 9.6447\nSe -8.6758 6.0475 9.6544\nSe 16.3435 4.4783 9.6681\nSe -7.3400 15.5675 9.6777\nSe -8.5994 -16.2910 9.8357\nSe -7.2635 -6.7710 9.8591\nSe -5.9277 2.7491 9.8824\nSe -4.5919 12.2691 9.9057\nSe -4.5155 -10.0694 10.0871\nSe -3.1797 -0.5494 10.1104\nSe -1.8439 8.9707 10.1337\nSe -0.5081 18.4907 10.1570\nSe -1.7675 -13.3678 10.3150\nSe -0.4317 -3.8478 10.3384\nSe 0.9042 5.6723 10.3617\nSe 2.2400 15.1923 10.3850\nSe 0.9806 -16.6662 10.5430\nSe 2.3164 -7.1462 10.5664\nSe 3.6522 2.3739 10.5897\nSe 4.9880 11.8939 10.6130\nSe 5.0644 -10.4446 10.7944\nSe 6.4002 -0.9246 10.8177\nSe 7.7360 8.5955 10.8410\nSe 7.8124 -13.7430 11.0224\nSe -15.8711 -2.6538 11.0320\nSe 9.1483 -4.2230 11.0457\nSe -14.5352 6.8662 11.0553\nSe 10.4841 5.2971 11.0690\nSe -13.1230 -5.9522 11.2600\nSe 11.8963 -7.5214 11.2737\nSe -11.7872 3.5678 11.2833\nSe 13.2321 1.9987 11.2970\nSe -10.4514 13.0878 11.3066\nSe -10.3750 -9.2506 11.4880\nSe -9.0392 0.2694 11.5113\nSe 15.9802 -1.2998 11.5250\nSe -7.7034 9.7894 11.5346\nSe -7.6269 -12.5491 11.7160\nSe -6.2911 -3.0290 11.7393\nSe -4.9553 6.4910 11.7626\nSe -3.6195 16.0110 11.7860\nSe -4.8789 -15.8475 11.9440\nSe -3.5431 -6.3274 11.9673\nSe -2.2073 3.1926 11.9906\nSe -0.8715 12.7126 12.0140\nSe -0.7951 -9.6258 12.1953\nSe 0.5408 -0.1058 12.2186\nSe 1.8766 9.4142 12.2419\nSe 1.9530 -12.9243 12.4233\nSe 3.2888 -3.4042 12.4466\nSe 4.6246 6.1158 12.4699\nSe 5.9604 15.6358 12.4933\nSe 4.7010 -16.2227 12.6513\nSe 6.0368 -6.7026 12.6746\nSe 7.3726 2.8174 12.6979\nSe 8.7085 12.3374 12.7213\nSe 8.7849 -10.0010 12.9026\nSe -14.8986 1.0881 12.9123\nSe 10.1207 -0.4810 12.9259\nSe 11.4565 9.0390 12.9493\nSe -12.1506 -2.2103 13.1403\nSe 12.8687 -3.7794 13.1539\nSe -10.8148 7.3098 13.1636\nSe 14.2045 5.7406 13.1773\nSe -9.4026 -5.5087 13.3682\nSe -8.0668 4.0113 13.3916\nSe -6.7309 13.5314 13.4149\nSe -6.6545 -8.8071 13.5962\nSe -5.3187 0.7129 13.6196\nSe -3.9829 10.2330 13.6429\nSe -3.9065 -12.1055 13.8242\nSe -2.5707 -2.5855 13.8476\nSe -1.2349 6.9346 13.8709\nSe -1.1585 -15.4039 14.0522\nSe 0.1774 -5.8839 14.0756\nSe 1.5132 3.6361 14.0989\nSe 2.8490 13.1562 14.1222\nSe 2.9254 -9.1823 14.3035\nSe 4.2612 0.3377 14.3269\nSe 5.5970 9.8578 14.3502\nSe 5.6734 -12.4807 14.5315\nSe 7.0092 -2.9607 14.5549\nSe 8.3451 6.5594 14.5782\nSe 9.7573 -6.2591 14.7829\nSe -13.9262 4.8301 14.7925\nSe 11.0931 3.2609 14.8062\nSe -12.5140 -7.9884 14.9972\nSe -11.1782 1.5317 15.0205\nSe 13.8411 -0.0375 15.0342\nSe -9.8424 11.0517 15.0438\nSe -9.7660 -11.2868 15.2252\nSe -8.4302 -1.7667 15.2485\nSe -7.0943 7.7533 15.2718\nSe -5.6821 -5.0651 15.4765\nSe -4.3463 4.4549 15.4998\nSe -3.0105 13.9749 15.5231\nSe -2.9341 -8.3636 15.7045\nSe -1.5983 1.1565 15.7278\nSe -0.2625 10.6765 15.7511\nSe -0.1860 -11.6620 15.9325\nSe 1.1498 -2.1419 15.9558\nSe 2.4856 7.3781 15.9791\nSe 3.8978 -5.4403 16.1838\nSe 5.2336 4.0797 16.2071\nSe 6.6458 -8.7387 16.4118\nSe 7.9817 0.7813 16.4351\nSe 10.7297 -2.5171 16.6631\nSe -11.5416 -4.2464 16.8774\nSe -10.2058 5.2736 16.9008\nSe -8.7936 -7.5448 17.1054\nSe -7.4577 1.9752 17.1288\nSe -6.0455 -10.8432 17.3334\nSe -4.7097 -1.3232 17.3567\nSe -3.3739 8.1969 17.3801\nSe -1.9617 -4.6216 17.5847\nSe -0.6259 4.8984 17.6081\nSe 0.7864 -7.9200 17.8127\nSe 2.1222 1.6000 17.8361\nSe 3.4580 11.1201 17.8594\nSe 4.8702 -1.6984 18.0641\nSe 6.2060 7.8217 18.0874\nSe 7.6183 -4.9968 18.2920\nSe 8.9541 4.5232 18.3154\nSe -7.8211 -3.8028 18.9857\nSe -6.4853 5.7172 19.0090\nSe -5.0731 -7.1013 19.2137\nSe -3.7373 2.4188 19.2370\nSe -0.9893 -0.8796 19.4650\nSe 0.3466 8.6404 19.4883\nSe 1.7588 -4.1780 19.6930\nSe 3.0946 5.3420 19.7163\nSe 5.8426 2.0436 19.9443\n" } ], "options": [ { "label": "A", "value": "CdSe-QD-D.xyz" }, { "label": "B", "value": "CdSe-QD-C.xyz" }, { "label": "C", "value": "CdSe-QD-A.xyz" }, { "label": "D", "value": "CdSe-QD-B.xyz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-XD-CRYSTAL-CU", "family": "diffraction_design", "ability": "design", "question": "The four tables list every atom of one conventional cubic cell of four crystals (files named by crystal). Use the kinematic structure factor with atomic numbers as angle-independent weights and first-order Bragg diffraction; the relevant peak is the lowest-angle reflection with non-zero intensity. Weights: NaCl: Cl = 17, Na = 11; MgO: Mg = 12, O = 8; CsCl: Cl = 17, Cs = 55; diamond: C = 6. For X-rays of wavelength 1.54056 Å, you must choose the crystal whose lowest-angle reflection with non-zero intensity lies closest to 2θ = 37.00° (for example, to calibrate a detector at that angle). Which crystal should you choose?", "scope": "运动学模型、原子序数权重；X 射线谱线波长在题干给出；设计选择基于计算证据。", "inputs": [ { "name": "NaCl-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "halite (NaCl, COD 9008678); cubic a = 5.64056 angstrom; 8 atoms; element x y z (fractional)\nNa 0.00000000 0.00000000 0.00000000\nNa 0.00000000 0.50000000 0.50000000\nNa 0.50000000 0.00000000 0.50000000\nNa 0.50000000 0.50000000 0.00000000\nCl 0.00000000 0.00000000 0.50000000\nCl 0.00000000 0.50000000 0.00000000\nCl 0.50000000 0.00000000 0.00000000\nCl 0.50000000 0.50000000 0.50000000\n" }, { "name": "MgO-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "periclase (MgO, COD 1000053); cubic a = 4.21700 angstrom; 8 atoms; element x y z (fractional)\nMg 0.00000000 0.00000000 0.00000000\nMg 0.00000000 0.50000000 0.50000000\nMg 0.50000000 0.00000000 0.50000000\nMg 0.50000000 0.50000000 0.00000000\nO 0.00000000 0.00000000 0.50000000\nO 0.00000000 0.50000000 0.00000000\nO 0.50000000 0.00000000 0.00000000\nO 0.50000000 0.50000000 0.50000000\n" }, { "name": "CsCl-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "caesium chloride (CsCl, COD 9008789); cubic a = 4.12300 angstrom; 2 atoms; element x y z (fractional)\nCs 0.00000000 0.00000000 0.00000000\nCl 0.50000000 0.50000000 0.50000000\n" }, { "name": "diamond-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "diamond (C, COD 9008564); cubic a = 3.56679 angstrom; 8 atoms; element x y z (fractional)\nC 0.00000000 0.00000000 0.00000000\nC 0.00000000 0.50000000 0.50000000\nC 0.25000000 0.25000000 0.25000000\nC 0.25000000 0.75000000 0.75000000\nC 0.50000000 0.00000000 0.50000000\nC 0.50000000 0.50000000 0.00000000\nC 0.75000000 0.25000000 0.75000000\nC 0.75000000 0.75000000 0.25000000\n" } ], "options": [ { "label": "A", "value": "diamond (diamond-cell.txt)" }, { "label": "B", "value": "NaCl (NaCl-cell.txt)" }, { "label": "C", "value": "MgO (MgO-cell.txt)" }, { "label": "D", "value": "CsCl (CsCl-cell.txt)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-XD-CRYSTAL-MO", "family": "diffraction_design", "ability": "design", "question": "The four tables list every atom of one conventional cubic cell of four crystals (files named by crystal). Use the kinematic structure factor with atomic numbers as angle-independent weights and first-order Bragg diffraction; the relevant peak is the lowest-angle reflection with non-zero intensity. Weights: NaCl: Cl = 17, Na = 11; MgO: Mg = 12, O = 8; CsCl: Cl = 17, Cs = 55; diamond: C = 6. For X-rays of wavelength 0.70930 Å, you must choose the crystal whose lowest-angle reflection with non-zero intensity lies closest to 2θ = 12.50° (for example, to calibrate a detector at that angle). Which crystal should you choose?", "scope": "运动学模型、原子序数权重；X 射线谱线波长在题干给出；设计选择基于计算证据。", "inputs": [ { "name": "NaCl-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "halite (NaCl, COD 9008678); cubic a = 5.64056 angstrom; 8 atoms; element x y z (fractional)\nNa 0.00000000 0.00000000 0.00000000\nNa 0.00000000 0.50000000 0.50000000\nNa 0.50000000 0.00000000 0.50000000\nNa 0.50000000 0.50000000 0.00000000\nCl 0.00000000 0.00000000 0.50000000\nCl 0.00000000 0.50000000 0.00000000\nCl 0.50000000 0.00000000 0.00000000\nCl 0.50000000 0.50000000 0.50000000\n" }, { "name": "MgO-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "periclase (MgO, COD 1000053); cubic a = 4.21700 angstrom; 8 atoms; element x y z (fractional)\nMg 0.00000000 0.00000000 0.00000000\nMg 0.00000000 0.50000000 0.50000000\nMg 0.50000000 0.00000000 0.50000000\nMg 0.50000000 0.50000000 0.00000000\nO 0.00000000 0.00000000 0.50000000\nO 0.00000000 0.50000000 0.00000000\nO 0.50000000 0.00000000 0.00000000\nO 0.50000000 0.50000000 0.50000000\n" }, { "name": "CsCl-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "caesium chloride (CsCl, COD 9008789); cubic a = 4.12300 angstrom; 2 atoms; element x y z (fractional)\nCs 0.00000000 0.00000000 0.00000000\nCl 0.50000000 0.50000000 0.50000000\n" }, { "name": "diamond-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "diamond (C, COD 9008564); cubic a = 3.56679 angstrom; 8 atoms; element x y z (fractional)\nC 0.00000000 0.00000000 0.00000000\nC 0.00000000 0.50000000 0.50000000\nC 0.25000000 0.25000000 0.25000000\nC 0.25000000 0.75000000 0.75000000\nC 0.50000000 0.00000000 0.50000000\nC 0.50000000 0.50000000 0.00000000\nC 0.75000000 0.25000000 0.75000000\nC 0.75000000 0.75000000 0.25000000\n" } ], "options": [ { "label": "A", "value": "MgO (MgO-cell.txt)" }, { "label": "B", "value": "CsCl (CsCl-cell.txt)" }, { "label": "C", "value": "diamond (diamond-cell.txt)" }, { "label": "D", "value": "NaCl (NaCl-cell.txt)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-XD-ANODE-NACL", "family": "diffraction_design", "ability": "design", "question": "The table lists every atom of one conventional cubic cell of halite (NaCl, COD 9008678). Use the kinematic structure factor with atomic numbers as angle-independent weights and first-order Bragg diffraction; the relevant peak is the lowest-angle reflection with non-zero intensity. Weights: Cl = 17, Na = 11. You must choose the X-ray source line that places this lowest-angle reflection with non-zero intensity closest to 2θ = 32.00° (for example, to keep it clear of the beam stop while resolving it well). Which line should you choose?", "scope": "运动学模型、原子序数权重；X 射线谱线波长在题干给出；设计选择基于计算证据。", "inputs": [ { "name": "FA-XD-ANODE-NACL-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "halite (NaCl, COD 9008678); cubic a = 5.64056 angstrom; 8 atoms; element x y z (fractional)\nNa 0.00000000 0.00000000 0.00000000\nNa 0.00000000 0.50000000 0.50000000\nNa 0.50000000 0.00000000 0.50000000\nNa 0.50000000 0.50000000 0.00000000\nCl 0.00000000 0.00000000 0.50000000\nCl 0.00000000 0.50000000 0.00000000\nCl 0.50000000 0.00000000 0.00000000\nCl 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "Co Kα1 (λ = 1.78897 Å)" }, { "label": "B", "value": "Cr Kα1 (λ = 2.28970 Å)" }, { "label": "C", "value": "Cu Kα1 (λ = 1.54056 Å)" }, { "label": "D", "value": "Mo Kα1 (λ = 0.70930 Å)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-XD-ANODE-MOF5", "family": "diffraction_design", "ability": "design", "question": "The table lists every atom of one conventional cubic cell of MOF-5 (Zn4O(BDC)3, COD 1516287). Use the kinematic structure factor with atomic numbers as angle-independent weights and first-order Bragg diffraction; the relevant peak is the lowest-angle reflection with non-zero intensity. Weights: C = 6, H = 1, O = 8, Zn = 30. You must choose the X-ray source line that places this lowest-angle reflection with non-zero intensity closest to 2θ = 7.00° (for example, to keep it clear of the beam stop while resolving it well). Which line should you choose?", "scope": "424 原子整胞；运动学模型、原子序数权重；X 射线谱线波长在题干给出；设计选择基于计算证据。", "inputs": [ { "name": "FA-XD-ANODE-MOF5-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "MOF-5 (Zn4O(BDC)3, COD 1516287); cubic a = 25.82470 angstrom; 424 atoms; element x y z (fractional)\nZn 0.20647400 0.20647400 0.29352600\nZn 0.20647400 0.20647400 0.70647400\nZn 0.20647400 0.29352600 0.20647400\nZn 0.20647400 0.29352600 0.79352600\nZn 0.20647400 0.70647400 0.20647400\nZn 0.20647400 0.70647400 0.79352600\nZn 0.20647400 0.79352600 0.29352600\nZn 0.20647400 0.79352600 0.70647400\nZn 0.29352600 0.20647400 0.20647400\nZn 0.29352600 0.20647400 0.79352600\nZn 0.29352600 0.29352600 0.29352600\nZn 0.29352600 0.29352600 0.70647400\nZn 0.29352600 0.70647400 0.29352600\nZn 0.29352600 0.70647400 0.70647400\nZn 0.29352600 0.79352600 0.20647400\nZn 0.29352600 0.79352600 0.79352600\nZn 0.70647400 0.20647400 0.20647400\nZn 0.70647400 0.20647400 0.79352600\nZn 0.70647400 0.29352600 0.29352600\nZn 0.70647400 0.29352600 0.70647400\nZn 0.70647400 0.70647400 0.29352600\nZn 0.70647400 0.70647400 0.70647400\nZn 0.70647400 0.79352600 0.20647400\nZn 0.70647400 0.79352600 0.79352600\nZn 0.79352600 0.20647400 0.29352600\nZn 0.79352600 0.20647400 0.70647400\nZn 0.79352600 0.29352600 0.20647400\nZn 0.79352600 0.29352600 0.79352600\nZn 0.79352600 0.70647400 0.20647400\nZn 0.79352600 0.70647400 0.79352600\nZn 0.79352600 0.79352600 0.29352600\nZn 0.79352600 0.79352600 0.70647400\nO 0.25000000 0.25000000 0.25000000\nO 0.25000000 0.25000000 0.75000000\nO 0.25000000 0.75000000 0.25000000\nO 0.25000000 0.75000000 0.75000000\nO 0.75000000 0.25000000 0.25000000\nO 0.75000000 0.25000000 0.75000000\nO 0.75000000 0.75000000 0.25000000\nO 0.75000000 0.75000000 0.75000000\nO 0.13385000 0.21951000 0.28049000\nO 0.13385000 0.21951000 0.71951000\nO 0.13385000 0.28049000 0.21951000\nO 0.13385000 0.28049000 0.78049000\nO 0.13385000 0.71951000 0.21951000\nO 0.13385000 0.71951000 0.78049000\nO 0.13385000 0.78049000 0.28049000\nO 0.13385000 0.78049000 0.71951000\nO 0.21951000 0.13385000 0.28049000\nO 0.21951000 0.13385000 0.71951000\nO 0.21951000 0.21951000 0.36615000\nO 0.21951000 0.21951000 0.63385000\nO 0.21951000 0.28049000 0.13385000\nO 0.21951000 0.28049000 0.86615000\nO 0.21951000 0.36615000 0.21951000\nO 0.21951000 0.36615000 0.78049000\nO 0.21951000 0.63385000 0.21951000\nO 0.21951000 0.63385000 0.78049000\nO 0.21951000 0.71951000 0.13385000\nO 0.21951000 0.71951000 0.86615000\nO 0.21951000 0.78049000 0.36615000\nO 0.21951000 0.78049000 0.63385000\nO 0.21951000 0.86615000 0.28049000\nO 0.21951000 0.86615000 0.71951000\nO 0.28049000 0.13385000 0.21951000\nO 0.28049000 0.13385000 0.78049000\nO 0.28049000 0.21951000 0.13385000\nO 0.28049000 0.21951000 0.86615000\nO 0.28049000 0.28049000 0.36615000\nO 0.28049000 0.28049000 0.63385000\nO 0.28049000 0.36615000 0.28049000\nO 0.28049000 0.36615000 0.71951000\nO 0.28049000 0.63385000 0.28049000\nO 0.28049000 0.63385000 0.71951000\nO 0.28049000 0.71951000 0.36615000\nO 0.28049000 0.71951000 0.63385000\nO 0.28049000 0.78049000 0.13385000\nO 0.28049000 0.78049000 0.86615000\nO 0.28049000 0.86615000 0.21951000\nO 0.28049000 0.86615000 0.78049000\nO 0.36615000 0.21951000 0.21951000\nO 0.36615000 0.21951000 0.78049000\nO 0.36615000 0.28049000 0.28049000\nO 0.36615000 0.28049000 0.71951000\nO 0.36615000 0.71951000 0.28049000\nO 0.36615000 0.71951000 0.71951000\nO 0.36615000 0.78049000 0.21951000\nO 0.36615000 0.78049000 0.78049000\nO 0.63385000 0.21951000 0.21951000\nO 0.63385000 0.21951000 0.78049000\nO 0.63385000 0.28049000 0.28049000\nO 0.63385000 0.28049000 0.71951000\nO 0.63385000 0.71951000 0.28049000\nO 0.63385000 0.71951000 0.71951000\nO 0.63385000 0.78049000 0.21951000\nO 0.63385000 0.78049000 0.78049000\nO 0.71951000 0.13385000 0.21951000\nO 0.71951000 0.13385000 0.78049000\nO 0.71951000 0.21951000 0.13385000\nO 0.71951000 0.21951000 0.86615000\nO 0.71951000 0.28049000 0.36615000\nO 0.71951000 0.28049000 0.63385000\nO 0.71951000 0.36615000 0.28049000\nO 0.71951000 0.36615000 0.71951000\nO 0.71951000 0.63385000 0.28049000\nO 0.71951000 0.63385000 0.71951000\nO 0.71951000 0.71951000 0.36615000\nO 0.71951000 0.71951000 0.63385000\nO 0.71951000 0.78049000 0.13385000\nO 0.71951000 0.78049000 0.86615000\nO 0.71951000 0.86615000 0.21951000\nO 0.71951000 0.86615000 0.78049000\nO 0.78049000 0.13385000 0.28049000\nO 0.78049000 0.13385000 0.71951000\nO 0.78049000 0.21951000 0.36615000\nO 0.78049000 0.21951000 0.63385000\nO 0.78049000 0.28049000 0.13385000\nO 0.78049000 0.28049000 0.86615000\nO 0.78049000 0.36615000 0.21951000\nO 0.78049000 0.36615000 0.78049000\nO 0.78049000 0.63385000 0.21951000\nO 0.78049000 0.63385000 0.78049000\nO 0.78049000 0.71951000 0.13385000\nO 0.78049000 0.71951000 0.86615000\nO 0.78049000 0.78049000 0.36615000\nO 0.78049000 0.78049000 0.63385000\nO 0.78049000 0.86615000 0.28049000\nO 0.78049000 0.86615000 0.71951000\nO 0.86615000 0.21951000 0.28049000\nO 0.86615000 0.21951000 0.71951000\nO 0.86615000 0.28049000 0.21951000\nO 0.86615000 0.28049000 0.78049000\nO 0.86615000 0.71951000 0.21951000\nO 0.86615000 0.71951000 0.78049000\nO 0.86615000 0.78049000 0.28049000\nO 0.86615000 0.78049000 0.71951000\nC 0.11148000 0.25000000 0.25000000\nC 0.11148000 0.25000000 0.75000000\nC 0.11148000 0.75000000 0.25000000\nC 0.11148000 0.75000000 0.75000000\nC 0.25000000 0.11148000 0.25000000\nC 0.25000000 0.11148000 0.75000000\nC 0.25000000 0.25000000 0.11148000\nC 0.25000000 0.25000000 0.38852000\nC 0.25000000 0.25000000 0.61148000\nC 0.25000000 0.25000000 0.88852000\nC 0.25000000 0.38852000 0.25000000\nC 0.25000000 0.38852000 0.75000000\nC 0.25000000 0.61148000 0.25000000\nC 0.25000000 0.61148000 0.75000000\nC 0.25000000 0.75000000 0.11148000\nC 0.25000000 0.75000000 0.38852000\nC 0.25000000 0.75000000 0.61148000\nC 0.25000000 0.75000000 0.88852000\nC 0.25000000 0.88852000 0.25000000\nC 0.25000000 0.88852000 0.75000000\nC 0.38852000 0.25000000 0.25000000\nC 0.38852000 0.25000000 0.75000000\nC 0.38852000 0.75000000 0.25000000\nC 0.38852000 0.75000000 0.75000000\nC 0.61148000 0.25000000 0.25000000\nC 0.61148000 0.25000000 0.75000000\nC 0.61148000 0.75000000 0.25000000\nC 0.61148000 0.75000000 0.75000000\nC 0.75000000 0.11148000 0.25000000\nC 0.75000000 0.11148000 0.75000000\nC 0.75000000 0.25000000 0.11148000\nC 0.75000000 0.25000000 0.38852000\nC 0.75000000 0.25000000 0.61148000\nC 0.75000000 0.25000000 0.88852000\nC 0.75000000 0.38852000 0.25000000\nC 0.75000000 0.38852000 0.75000000\nC 0.75000000 0.61148000 0.25000000\nC 0.75000000 0.61148000 0.75000000\nC 0.75000000 0.75000000 0.11148000\nC 0.75000000 0.75000000 0.38852000\nC 0.75000000 0.75000000 0.61148000\nC 0.75000000 0.75000000 0.88852000\nC 0.75000000 0.88852000 0.25000000\nC 0.75000000 0.88852000 0.75000000\nC 0.88852000 0.25000000 0.25000000\nC 0.88852000 0.25000000 0.75000000\nC 0.88852000 0.75000000 0.25000000\nC 0.88852000 0.75000000 0.75000000\nC 0.05365000 0.25000000 0.25000000\nC 0.05365000 0.25000000 0.75000000\nC 0.05365000 0.75000000 0.25000000\nC 0.05365000 0.75000000 0.75000000\nC 0.25000000 0.05365000 0.25000000\nC 0.25000000 0.05365000 0.75000000\nC 0.25000000 0.25000000 0.05365000\nC 0.25000000 0.25000000 0.44635000\nC 0.25000000 0.25000000 0.55365000\nC 0.25000000 0.25000000 0.94635000\nC 0.25000000 0.44635000 0.25000000\nC 0.25000000 0.44635000 0.75000000\nC 0.25000000 0.55365000 0.25000000\nC 0.25000000 0.55365000 0.75000000\nC 0.25000000 0.75000000 0.05365000\nC 0.25000000 0.75000000 0.44635000\nC 0.25000000 0.75000000 0.55365000\nC 0.25000000 0.75000000 0.94635000\nC 0.25000000 0.94635000 0.25000000\nC 0.25000000 0.94635000 0.75000000\nC 0.44635000 0.25000000 0.25000000\nC 0.44635000 0.25000000 0.75000000\nC 0.44635000 0.75000000 0.25000000\nC 0.44635000 0.75000000 0.75000000\nC 0.55365000 0.25000000 0.25000000\nC 0.55365000 0.25000000 0.75000000\nC 0.55365000 0.75000000 0.25000000\nC 0.55365000 0.75000000 0.75000000\nC 0.75000000 0.05365000 0.25000000\nC 0.75000000 0.05365000 0.75000000\nC 0.75000000 0.25000000 0.05365000\nC 0.75000000 0.25000000 0.44635000\nC 0.75000000 0.25000000 0.55365000\nC 0.75000000 0.25000000 0.94635000\nC 0.75000000 0.44635000 0.25000000\nC 0.75000000 0.44635000 0.75000000\nC 0.75000000 0.55365000 0.25000000\nC 0.75000000 0.55365000 0.75000000\nC 0.75000000 0.75000000 0.05365000\nC 0.75000000 0.75000000 0.44635000\nC 0.75000000 0.75000000 0.55365000\nC 0.75000000 0.75000000 0.94635000\nC 0.75000000 0.94635000 0.25000000\nC 0.75000000 0.94635000 0.75000000\nC 0.94635000 0.25000000 0.25000000\nC 0.94635000 0.25000000 0.75000000\nC 0.94635000 0.75000000 0.25000000\nC 0.94635000 0.75000000 0.75000000\nC 0.02653000 0.21787000 0.28213000\nC 0.02653000 0.21787000 0.71787000\nC 0.02653000 0.28213000 0.21787000\nC 0.02653000 0.28213000 0.78213000\nC 0.02653000 0.71787000 0.21787000\nC 0.02653000 0.71787000 0.78213000\nC 0.02653000 0.78213000 0.28213000\nC 0.02653000 0.78213000 0.71787000\nC 0.21787000 0.02653000 0.28213000\nC 0.21787000 0.02653000 0.71787000\nC 0.21787000 0.21787000 0.47347000\nC 0.21787000 0.21787000 0.52653000\nC 0.21787000 0.28213000 0.02653000\nC 0.21787000 0.28213000 0.97347000\nC 0.21787000 0.47347000 0.21787000\nC 0.21787000 0.47347000 0.78213000\nC 0.21787000 0.52653000 0.21787000\nC 0.21787000 0.52653000 0.78213000\nC 0.21787000 0.71787000 0.02653000\nC 0.21787000 0.71787000 0.97347000\nC 0.21787000 0.78213000 0.47347000\nC 0.21787000 0.78213000 0.52653000\nC 0.21787000 0.97347000 0.28213000\nC 0.21787000 0.97347000 0.71787000\nC 0.28213000 0.02653000 0.21787000\nC 0.28213000 0.02653000 0.78213000\nC 0.28213000 0.21787000 0.02653000\nC 0.28213000 0.21787000 0.97347000\nC 0.28213000 0.28213000 0.47347000\nC 0.28213000 0.28213000 0.52653000\nC 0.28213000 0.47347000 0.28213000\nC 0.28213000 0.47347000 0.71787000\nC 0.28213000 0.52653000 0.28213000\nC 0.28213000 0.52653000 0.71787000\nC 0.28213000 0.71787000 0.47347000\nC 0.28213000 0.71787000 0.52653000\nC 0.28213000 0.78213000 0.02653000\nC 0.28213000 0.78213000 0.97347000\nC 0.28213000 0.97347000 0.21787000\nC 0.28213000 0.97347000 0.78213000\nC 0.47347000 0.21787000 0.21787000\nC 0.47347000 0.21787000 0.78213000\nC 0.47347000 0.28213000 0.28213000\nC 0.47347000 0.28213000 0.71787000\nC 0.47347000 0.71787000 0.28213000\nC 0.47347000 0.71787000 0.71787000\nC 0.47347000 0.78213000 0.21787000\nC 0.47347000 0.78213000 0.78213000\nC 0.52653000 0.21787000 0.21787000\nC 0.52653000 0.21787000 0.78213000\nC 0.52653000 0.28213000 0.28213000\nC 0.52653000 0.28213000 0.71787000\nC 0.52653000 0.71787000 0.28213000\nC 0.52653000 0.71787000 0.71787000\nC 0.52653000 0.78213000 0.21787000\nC 0.52653000 0.78213000 0.78213000\nC 0.71787000 0.02653000 0.21787000\nC 0.71787000 0.02653000 0.78213000\nC 0.71787000 0.21787000 0.02653000\nC 0.71787000 0.21787000 0.97347000\nC 0.71787000 0.28213000 0.47347000\nC 0.71787000 0.28213000 0.52653000\nC 0.71787000 0.47347000 0.28213000\nC 0.71787000 0.47347000 0.71787000\nC 0.71787000 0.52653000 0.28213000\nC 0.71787000 0.52653000 0.71787000\nC 0.71787000 0.71787000 0.47347000\nC 0.71787000 0.71787000 0.52653000\nC 0.71787000 0.78213000 0.02653000\nC 0.71787000 0.78213000 0.97347000\nC 0.71787000 0.97347000 0.21787000\nC 0.71787000 0.97347000 0.78213000\nC 0.78213000 0.02653000 0.28213000\nC 0.78213000 0.02653000 0.71787000\nC 0.78213000 0.21787000 0.47347000\nC 0.78213000 0.21787000 0.52653000\nC 0.78213000 0.28213000 0.02653000\nC 0.78213000 0.28213000 0.97347000\nC 0.78213000 0.47347000 0.21787000\nC 0.78213000 0.47347000 0.78213000\nC 0.78213000 0.52653000 0.21787000\nC 0.78213000 0.52653000 0.78213000\nC 0.78213000 0.71787000 0.02653000\nC 0.78213000 0.71787000 0.97347000\nC 0.78213000 0.78213000 0.47347000\nC 0.78213000 0.78213000 0.52653000\nC 0.78213000 0.97347000 0.28213000\nC 0.78213000 0.97347000 0.71787000\nC 0.97347000 0.21787000 0.28213000\nC 0.97347000 0.21787000 0.71787000\nC 0.97347000 0.28213000 0.21787000\nC 0.97347000 0.28213000 0.78213000\nC 0.97347000 0.71787000 0.21787000\nC 0.97347000 0.71787000 0.78213000\nC 0.97347000 0.78213000 0.28213000\nC 0.97347000 0.78213000 0.71787000\nH 0.04430000 0.19570000 0.30430000\nH 0.04430000 0.19570000 0.69570000\nH 0.04430000 0.30430000 0.19570000\nH 0.04430000 0.30430000 0.80430000\nH 0.04430000 0.69570000 0.19570000\nH 0.04430000 0.69570000 0.80430000\nH 0.04430000 0.80430000 0.30430000\nH 0.04430000 0.80430000 0.69570000\nH 0.19570000 0.04430000 0.30430000\nH 0.19570000 0.04430000 0.69570000\nH 0.19570000 0.19570000 0.45570000\nH 0.19570000 0.19570000 0.54430000\nH 0.19570000 0.30430000 0.04430000\nH 0.19570000 0.30430000 0.95570000\nH 0.19570000 0.45570000 0.19570000\nH 0.19570000 0.45570000 0.80430000\nH 0.19570000 0.54430000 0.19570000\nH 0.19570000 0.54430000 0.80430000\nH 0.19570000 0.69570000 0.04430000\nH 0.19570000 0.69570000 0.95570000\nH 0.19570000 0.80430000 0.45570000\nH 0.19570000 0.80430000 0.54430000\nH 0.19570000 0.95570000 0.30430000\nH 0.19570000 0.95570000 0.69570000\nH 0.30430000 0.04430000 0.19570000\nH 0.30430000 0.04430000 0.80430000\nH 0.30430000 0.19570000 0.04430000\nH 0.30430000 0.19570000 0.95570000\nH 0.30430000 0.30430000 0.45570000\nH 0.30430000 0.30430000 0.54430000\nH 0.30430000 0.45570000 0.30430000\nH 0.30430000 0.45570000 0.69570000\nH 0.30430000 0.54430000 0.30430000\nH 0.30430000 0.54430000 0.69570000\nH 0.30430000 0.69570000 0.45570000\nH 0.30430000 0.69570000 0.54430000\nH 0.30430000 0.80430000 0.04430000\nH 0.30430000 0.80430000 0.95570000\nH 0.30430000 0.95570000 0.19570000\nH 0.30430000 0.95570000 0.80430000\nH 0.45570000 0.19570000 0.19570000\nH 0.45570000 0.19570000 0.80430000\nH 0.45570000 0.30430000 0.30430000\nH 0.45570000 0.30430000 0.69570000\nH 0.45570000 0.69570000 0.30430000\nH 0.45570000 0.69570000 0.69570000\nH 0.45570000 0.80430000 0.19570000\nH 0.45570000 0.80430000 0.80430000\nH 0.54430000 0.19570000 0.19570000\nH 0.54430000 0.19570000 0.80430000\nH 0.54430000 0.30430000 0.30430000\nH 0.54430000 0.30430000 0.69570000\nH 0.54430000 0.69570000 0.30430000\nH 0.54430000 0.69570000 0.69570000\nH 0.54430000 0.80430000 0.19570000\nH 0.54430000 0.80430000 0.80430000\nH 0.69570000 0.04430000 0.19570000\nH 0.69570000 0.04430000 0.80430000\nH 0.69570000 0.19570000 0.04430000\nH 0.69570000 0.19570000 0.95570000\nH 0.69570000 0.30430000 0.45570000\nH 0.69570000 0.30430000 0.54430000\nH 0.69570000 0.45570000 0.30430000\nH 0.69570000 0.45570000 0.69570000\nH 0.69570000 0.54430000 0.30430000\nH 0.69570000 0.54430000 0.69570000\nH 0.69570000 0.69570000 0.45570000\nH 0.69570000 0.69570000 0.54430000\nH 0.69570000 0.80430000 0.04430000\nH 0.69570000 0.80430000 0.95570000\nH 0.69570000 0.95570000 0.19570000\nH 0.69570000 0.95570000 0.80430000\nH 0.80430000 0.04430000 0.30430000\nH 0.80430000 0.04430000 0.69570000\nH 0.80430000 0.19570000 0.45570000\nH 0.80430000 0.19570000 0.54430000\nH 0.80430000 0.30430000 0.04430000\nH 0.80430000 0.30430000 0.95570000\nH 0.80430000 0.45570000 0.19570000\nH 0.80430000 0.45570000 0.80430000\nH 0.80430000 0.54430000 0.19570000\nH 0.80430000 0.54430000 0.80430000\nH 0.80430000 0.69570000 0.04430000\nH 0.80430000 0.69570000 0.95570000\nH 0.80430000 0.80430000 0.45570000\nH 0.80430000 0.80430000 0.54430000\nH 0.80430000 0.95570000 0.30430000\nH 0.80430000 0.95570000 0.69570000\nH 0.95570000 0.19570000 0.30430000\nH 0.95570000 0.19570000 0.69570000\nH 0.95570000 0.30430000 0.19570000\nH 0.95570000 0.30430000 0.80430000\nH 0.95570000 0.69570000 0.19570000\nH 0.95570000 0.69570000 0.80430000\nH 0.95570000 0.80430000 0.30430000\nH 0.95570000 0.80430000 0.69570000\n" } ], "options": [ { "label": "A", "value": "Cr Kα1 (λ = 2.28970 Å)" }, { "label": "B", "value": "Co Kα1 (λ = 1.78897 Å)" }, { "label": "C", "value": "Cu Kα1 (λ = 1.54056 Å)" }, { "label": "D", "value": "Mo Kα1 (λ = 0.70930 Å)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-XD-ANODE-SALEM2", "family": "diffraction_design", "ability": "design", "question": "The table lists every atom of one conventional cubic cell of Zn(imidazolate)2 with ZIF-8 sodalite topology (SALEM-2, COD 4118891; major-occupancy linker sites). Use the kinematic structure factor with atomic numbers as angle-independent weights and first-order Bragg diffraction; the relevant peak is the lowest-angle reflection with non-zero intensity. Weights: C = 6, H = 1, N = 7, Zn = 30. You must choose the X-ray source line that places this lowest-angle reflection with non-zero intensity closest to 2θ = 11.00° (for example, to keep it clear of the beam stop while resolving it well). Which line should you choose?", "scope": "204 原子整胞；运动学模型、原子序数权重；X 射线谱线波长在题干给出；设计选择基于计算证据。", "inputs": [ { "name": "FA-XD-ANODE-SALEM2-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "Zn(imidazolate)2 with ZIF-8 sodalite topology (SALEM-2, COD 4118891; major-occupancy linker sites); cubic a = 16.83030 angstrom; 204 atoms; element x y z (fractional)\nZn 0.00000000 0.25000000 0.50000000\nZn 0.00000000 0.50000000 0.25000000\nZn 0.00000000 0.50000000 0.75000000\nZn 0.00000000 0.75000000 0.50000000\nZn 0.25000000 0.00000000 0.50000000\nZn 0.25000000 0.50000000 0.00000000\nZn 0.50000000 0.00000000 0.25000000\nZn 0.50000000 0.00000000 0.75000000\nZn 0.50000000 0.25000000 0.00000000\nZn 0.50000000 0.75000000 0.00000000\nZn 0.75000000 0.00000000 0.50000000\nZn 0.75000000 0.50000000 0.00000000\nN 0.03668000 0.31705000 0.41076000\nN 0.03668000 0.41076000 0.31705000\nN 0.03668000 0.58924000 0.68295000\nN 0.03668000 0.68295000 0.58924000\nN 0.08924000 0.18295000 0.53668000\nN 0.08924000 0.46332000 0.81705000\nN 0.08924000 0.53668000 0.18295000\nN 0.08924000 0.81705000 0.46332000\nN 0.18295000 0.08924000 0.53668000\nN 0.18295000 0.46332000 0.91076000\nN 0.18295000 0.53668000 0.08924000\nN 0.18295000 0.91076000 0.46332000\nN 0.31705000 0.03668000 0.41076000\nN 0.31705000 0.41076000 0.03668000\nN 0.31705000 0.58924000 0.96332000\nN 0.31705000 0.96332000 0.58924000\nN 0.41076000 0.03668000 0.31705000\nN 0.41076000 0.31705000 0.03668000\nN 0.41076000 0.68295000 0.96332000\nN 0.41076000 0.96332000 0.68295000\nN 0.46332000 0.08924000 0.81705000\nN 0.46332000 0.18295000 0.91076000\nN 0.46332000 0.81705000 0.08924000\nN 0.46332000 0.91076000 0.18295000\nN 0.53668000 0.08924000 0.18295000\nN 0.53668000 0.18295000 0.08924000\nN 0.53668000 0.81705000 0.91076000\nN 0.53668000 0.91076000 0.81705000\nN 0.58924000 0.03668000 0.68295000\nN 0.58924000 0.31705000 0.96332000\nN 0.58924000 0.68295000 0.03668000\nN 0.58924000 0.96332000 0.31705000\nN 0.68295000 0.03668000 0.58924000\nN 0.68295000 0.41076000 0.96332000\nN 0.68295000 0.58924000 0.03668000\nN 0.68295000 0.96332000 0.41076000\nN 0.81705000 0.08924000 0.46332000\nN 0.81705000 0.46332000 0.08924000\nN 0.81705000 0.53668000 0.91076000\nN 0.81705000 0.91076000 0.53668000\nN 0.91076000 0.18295000 0.46332000\nN 0.91076000 0.46332000 0.18295000\nN 0.91076000 0.53668000 0.81705000\nN 0.91076000 0.81705000 0.53668000\nN 0.96332000 0.31705000 0.58924000\nN 0.96332000 0.41076000 0.68295000\nN 0.96332000 0.58924000 0.31705000\nN 0.96332000 0.68295000 0.41076000\nC 0.00390000 0.37937000 0.37937000\nC 0.00390000 0.62063000 0.62063000\nC 0.12063000 0.12063000 0.50390000\nC 0.12063000 0.49610000 0.87937000\nC 0.12063000 0.50390000 0.12063000\nC 0.12063000 0.87937000 0.49610000\nC 0.37937000 0.00390000 0.37937000\nC 0.37937000 0.37937000 0.00390000\nC 0.37937000 0.62063000 0.99610000\nC 0.37937000 0.99610000 0.62063000\nC 0.49610000 0.12063000 0.87937000\nC 0.49610000 0.87937000 0.12063000\nC 0.50390000 0.12063000 0.12063000\nC 0.50390000 0.87937000 0.87937000\nC 0.62063000 0.00390000 0.62063000\nC 0.62063000 0.37937000 0.99610000\nC 0.62063000 0.62063000 0.00390000\nC 0.62063000 0.99610000 0.37937000\nC 0.87937000 0.12063000 0.49610000\nC 0.87937000 0.49610000 0.12063000\nC 0.87937000 0.50390000 0.87937000\nC 0.87937000 0.87937000 0.50390000\nC 0.99610000 0.37937000 0.62063000\nC 0.99610000 0.62063000 0.37937000\nH 0.04310000 0.40150000 0.59850000\nH 0.04310000 0.59850000 0.40150000\nH 0.09850000 0.09850000 0.45690000\nH 0.09850000 0.45690000 0.09850000\nH 0.09850000 0.54310000 0.90150000\nH 0.09850000 0.90150000 0.54310000\nH 0.40150000 0.04310000 0.59850000\nH 0.40150000 0.40150000 0.95690000\nH 0.40150000 0.59850000 0.04310000\nH 0.40150000 0.95690000 0.40150000\nH 0.45690000 0.09850000 0.09850000\nH 0.45690000 0.90150000 0.90150000\nH 0.54310000 0.09850000 0.90150000\nH 0.54310000 0.90150000 0.09850000\nH 0.59850000 0.04310000 0.40150000\nH 0.59850000 0.40150000 0.04310000\nH 0.59850000 0.59850000 0.95690000\nH 0.59850000 0.95690000 0.59850000\nH 0.90150000 0.09850000 0.54310000\nH 0.90150000 0.45690000 0.90150000\nH 0.90150000 0.54310000 0.09850000\nH 0.90150000 0.90150000 0.45690000\nH 0.95690000 0.40150000 0.40150000\nH 0.95690000 0.59850000 0.59850000\nC 0.10830000 0.31750000 0.37370000\nC 0.10830000 0.37370000 0.31750000\nC 0.10830000 0.62630000 0.68250000\nC 0.10830000 0.68250000 0.62630000\nC 0.12630000 0.18250000 0.60830000\nC 0.12630000 0.39170000 0.81750000\nC 0.12630000 0.60830000 0.18250000\nC 0.12630000 0.81750000 0.39170000\nC 0.18250000 0.12630000 0.60830000\nC 0.18250000 0.39170000 0.87370000\nC 0.18250000 0.60830000 0.12630000\nC 0.18250000 0.87370000 0.39170000\nC 0.31750000 0.10830000 0.37370000\nC 0.31750000 0.37370000 0.10830000\nC 0.31750000 0.62630000 0.89170000\nC 0.31750000 0.89170000 0.62630000\nC 0.37370000 0.10830000 0.31750000\nC 0.37370000 0.31750000 0.10830000\nC 0.37370000 0.68250000 0.89170000\nC 0.37370000 0.89170000 0.68250000\nC 0.39170000 0.12630000 0.81750000\nC 0.39170000 0.18250000 0.87370000\nC 0.39170000 0.81750000 0.12630000\nC 0.39170000 0.87370000 0.18250000\nC 0.60830000 0.12630000 0.18250000\nC 0.60830000 0.18250000 0.12630000\nC 0.60830000 0.81750000 0.87370000\nC 0.60830000 0.87370000 0.81750000\nC 0.62630000 0.10830000 0.68250000\nC 0.62630000 0.31750000 0.89170000\nC 0.62630000 0.68250000 0.10830000\nC 0.62630000 0.89170000 0.31750000\nC 0.68250000 0.10830000 0.62630000\nC 0.68250000 0.37370000 0.89170000\nC 0.68250000 0.62630000 0.10830000\nC 0.68250000 0.89170000 0.37370000\nC 0.81750000 0.12630000 0.39170000\nC 0.81750000 0.39170000 0.12630000\nC 0.81750000 0.60830000 0.87370000\nC 0.81750000 0.87370000 0.60830000\nC 0.87370000 0.18250000 0.39170000\nC 0.87370000 0.39170000 0.18250000\nC 0.87370000 0.60830000 0.81750000\nC 0.87370000 0.81750000 0.60830000\nC 0.89170000 0.31750000 0.62630000\nC 0.89170000 0.37370000 0.68250000\nC 0.89170000 0.62630000 0.31750000\nC 0.89170000 0.68250000 0.37370000\nH 0.11430000 0.21670000 0.65160000\nH 0.11430000 0.34840000 0.78330000\nH 0.11430000 0.65160000 0.21670000\nH 0.11430000 0.78330000 0.34840000\nH 0.15160000 0.28330000 0.38570000\nH 0.15160000 0.38570000 0.28330000\nH 0.15160000 0.61430000 0.71670000\nH 0.15160000 0.71670000 0.61430000\nH 0.21670000 0.11430000 0.65160000\nH 0.21670000 0.34840000 0.88570000\nH 0.21670000 0.65160000 0.11430000\nH 0.21670000 0.88570000 0.34840000\nH 0.28330000 0.15160000 0.38570000\nH 0.28330000 0.38570000 0.15160000\nH 0.28330000 0.61430000 0.84840000\nH 0.28330000 0.84840000 0.61430000\nH 0.34840000 0.11430000 0.78330000\nH 0.34840000 0.21670000 0.88570000\nH 0.34840000 0.78330000 0.11430000\nH 0.34840000 0.88570000 0.21670000\nH 0.38570000 0.15160000 0.28330000\nH 0.38570000 0.28330000 0.15160000\nH 0.38570000 0.71670000 0.84840000\nH 0.38570000 0.84840000 0.71670000\nH 0.61430000 0.15160000 0.71670000\nH 0.61430000 0.28330000 0.84840000\nH 0.61430000 0.71670000 0.15160000\nH 0.61430000 0.84840000 0.28330000\nH 0.65160000 0.11430000 0.21670000\nH 0.65160000 0.21670000 0.11430000\nH 0.65160000 0.78330000 0.88570000\nH 0.65160000 0.88570000 0.78330000\nH 0.71670000 0.15160000 0.61430000\nH 0.71670000 0.38570000 0.84840000\nH 0.71670000 0.61430000 0.15160000\nH 0.71670000 0.84840000 0.38570000\nH 0.78330000 0.11430000 0.34840000\nH 0.78330000 0.34840000 0.11430000\nH 0.78330000 0.65160000 0.88570000\nH 0.78330000 0.88570000 0.65160000\nH 0.84840000 0.28330000 0.61430000\nH 0.84840000 0.38570000 0.71670000\nH 0.84840000 0.61430000 0.28330000\nH 0.84840000 0.71670000 0.38570000\nH 0.88570000 0.21670000 0.34840000\nH 0.88570000 0.34840000 0.21670000\nH 0.88570000 0.65160000 0.78330000\nH 0.88570000 0.78330000 0.65160000\n" } ], "options": [ { "label": "A", "value": "Co Kα1 (λ = 1.78897 Å)" }, { "label": "B", "value": "Cu Kα1 (λ = 1.54056 Å)" }, { "label": "C", "value": "Cr Kα1 (λ = 2.28970 Å)" }, { "label": "D", "value": "Mo Kα1 (λ = 0.70930 Å)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-XD-WAVE-MOF5", "family": "diffraction_design", "ability": "design", "question": "The table lists every atom of one conventional cubic cell of MOF-5 (Zn4O(BDC)3, COD 1516287). Use the kinematic structure factor with atomic numbers as angle-independent weights and first-order Bragg diffraction; the relevant peak is the lowest-angle reflection with non-zero intensity. Weights: C = 6, H = 1, O = 8, Zn = 30. You must choose the X-ray wavelength that places this lowest-angle reflection with non-zero intensity exactly at 2θ = 5.00°. What wavelength, in Å, should you use?", "scope": "424 原子整胞；运动学模型、原子序数权重；X 射线谱线波长在题干给出；设计选择基于计算证据。", "inputs": [ { "name": "FA-XD-WAVE-MOF5-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "MOF-5 (Zn4O(BDC)3, COD 1516287); cubic a = 25.82470 angstrom; 424 atoms; element x y z (fractional)\nZn 0.20647400 0.20647400 0.29352600\nZn 0.20647400 0.20647400 0.70647400\nZn 0.20647400 0.29352600 0.20647400\nZn 0.20647400 0.29352600 0.79352600\nZn 0.20647400 0.70647400 0.20647400\nZn 0.20647400 0.70647400 0.79352600\nZn 0.20647400 0.79352600 0.29352600\nZn 0.20647400 0.79352600 0.70647400\nZn 0.29352600 0.20647400 0.20647400\nZn 0.29352600 0.20647400 0.79352600\nZn 0.29352600 0.29352600 0.29352600\nZn 0.29352600 0.29352600 0.70647400\nZn 0.29352600 0.70647400 0.29352600\nZn 0.29352600 0.70647400 0.70647400\nZn 0.29352600 0.79352600 0.20647400\nZn 0.29352600 0.79352600 0.79352600\nZn 0.70647400 0.20647400 0.20647400\nZn 0.70647400 0.20647400 0.79352600\nZn 0.70647400 0.29352600 0.29352600\nZn 0.70647400 0.29352600 0.70647400\nZn 0.70647400 0.70647400 0.29352600\nZn 0.70647400 0.70647400 0.70647400\nZn 0.70647400 0.79352600 0.20647400\nZn 0.70647400 0.79352600 0.79352600\nZn 0.79352600 0.20647400 0.29352600\nZn 0.79352600 0.20647400 0.70647400\nZn 0.79352600 0.29352600 0.20647400\nZn 0.79352600 0.29352600 0.79352600\nZn 0.79352600 0.70647400 0.20647400\nZn 0.79352600 0.70647400 0.79352600\nZn 0.79352600 0.79352600 0.29352600\nZn 0.79352600 0.79352600 0.70647400\nO 0.25000000 0.25000000 0.25000000\nO 0.25000000 0.25000000 0.75000000\nO 0.25000000 0.75000000 0.25000000\nO 0.25000000 0.75000000 0.75000000\nO 0.75000000 0.25000000 0.25000000\nO 0.75000000 0.25000000 0.75000000\nO 0.75000000 0.75000000 0.25000000\nO 0.75000000 0.75000000 0.75000000\nO 0.13385000 0.21951000 0.28049000\nO 0.13385000 0.21951000 0.71951000\nO 0.13385000 0.28049000 0.21951000\nO 0.13385000 0.28049000 0.78049000\nO 0.13385000 0.71951000 0.21951000\nO 0.13385000 0.71951000 0.78049000\nO 0.13385000 0.78049000 0.28049000\nO 0.13385000 0.78049000 0.71951000\nO 0.21951000 0.13385000 0.28049000\nO 0.21951000 0.13385000 0.71951000\nO 0.21951000 0.21951000 0.36615000\nO 0.21951000 0.21951000 0.63385000\nO 0.21951000 0.28049000 0.13385000\nO 0.21951000 0.28049000 0.86615000\nO 0.21951000 0.36615000 0.21951000\nO 0.21951000 0.36615000 0.78049000\nO 0.21951000 0.63385000 0.21951000\nO 0.21951000 0.63385000 0.78049000\nO 0.21951000 0.71951000 0.13385000\nO 0.21951000 0.71951000 0.86615000\nO 0.21951000 0.78049000 0.36615000\nO 0.21951000 0.78049000 0.63385000\nO 0.21951000 0.86615000 0.28049000\nO 0.21951000 0.86615000 0.71951000\nO 0.28049000 0.13385000 0.21951000\nO 0.28049000 0.13385000 0.78049000\nO 0.28049000 0.21951000 0.13385000\nO 0.28049000 0.21951000 0.86615000\nO 0.28049000 0.28049000 0.36615000\nO 0.28049000 0.28049000 0.63385000\nO 0.28049000 0.36615000 0.28049000\nO 0.28049000 0.36615000 0.71951000\nO 0.28049000 0.63385000 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0.75000000 0.75000000\nC 0.05365000 0.25000000 0.25000000\nC 0.05365000 0.25000000 0.75000000\nC 0.05365000 0.75000000 0.25000000\nC 0.05365000 0.75000000 0.75000000\nC 0.25000000 0.05365000 0.25000000\nC 0.25000000 0.05365000 0.75000000\nC 0.25000000 0.25000000 0.05365000\nC 0.25000000 0.25000000 0.44635000\nC 0.25000000 0.25000000 0.55365000\nC 0.25000000 0.25000000 0.94635000\nC 0.25000000 0.44635000 0.25000000\nC 0.25000000 0.44635000 0.75000000\nC 0.25000000 0.55365000 0.25000000\nC 0.25000000 0.55365000 0.75000000\nC 0.25000000 0.75000000 0.05365000\nC 0.25000000 0.75000000 0.44635000\nC 0.25000000 0.75000000 0.55365000\nC 0.25000000 0.75000000 0.94635000\nC 0.25000000 0.94635000 0.25000000\nC 0.25000000 0.94635000 0.75000000\nC 0.44635000 0.25000000 0.25000000\nC 0.44635000 0.25000000 0.75000000\nC 0.44635000 0.75000000 0.25000000\nC 0.44635000 0.75000000 0.75000000\nC 0.55365000 0.25000000 0.25000000\nC 0.55365000 0.25000000 0.75000000\nC 0.55365000 0.75000000 0.25000000\nC 0.55365000 0.75000000 0.75000000\nC 0.75000000 0.05365000 0.25000000\nC 0.75000000 0.05365000 0.75000000\nC 0.75000000 0.25000000 0.05365000\nC 0.75000000 0.25000000 0.44635000\nC 0.75000000 0.25000000 0.55365000\nC 0.75000000 0.25000000 0.94635000\nC 0.75000000 0.44635000 0.25000000\nC 0.75000000 0.44635000 0.75000000\nC 0.75000000 0.55365000 0.25000000\nC 0.75000000 0.55365000 0.75000000\nC 0.75000000 0.75000000 0.05365000\nC 0.75000000 0.75000000 0.44635000\nC 0.75000000 0.75000000 0.55365000\nC 0.75000000 0.75000000 0.94635000\nC 0.75000000 0.94635000 0.25000000\nC 0.75000000 0.94635000 0.75000000\nC 0.94635000 0.25000000 0.25000000\nC 0.94635000 0.25000000 0.75000000\nC 0.94635000 0.75000000 0.25000000\nC 0.94635000 0.75000000 0.75000000\nC 0.02653000 0.21787000 0.28213000\nC 0.02653000 0.21787000 0.71787000\nC 0.02653000 0.28213000 0.21787000\nC 0.02653000 0.28213000 0.78213000\nC 0.02653000 0.71787000 0.21787000\nC 0.02653000 0.71787000 0.78213000\nC 0.02653000 0.78213000 0.28213000\nC 0.02653000 0.78213000 0.71787000\nC 0.21787000 0.02653000 0.28213000\nC 0.21787000 0.02653000 0.71787000\nC 0.21787000 0.21787000 0.47347000\nC 0.21787000 0.21787000 0.52653000\nC 0.21787000 0.28213000 0.02653000\nC 0.21787000 0.28213000 0.97347000\nC 0.21787000 0.47347000 0.21787000\nC 0.21787000 0.47347000 0.78213000\nC 0.21787000 0.52653000 0.21787000\nC 0.21787000 0.52653000 0.78213000\nC 0.21787000 0.71787000 0.02653000\nC 0.21787000 0.71787000 0.97347000\nC 0.21787000 0.78213000 0.47347000\nC 0.21787000 0.78213000 0.52653000\nC 0.21787000 0.97347000 0.28213000\nC 0.21787000 0.97347000 0.71787000\nC 0.28213000 0.02653000 0.21787000\nC 0.28213000 0.02653000 0.78213000\nC 0.28213000 0.21787000 0.02653000\nC 0.28213000 0.21787000 0.97347000\nC 0.28213000 0.28213000 0.47347000\nC 0.28213000 0.28213000 0.52653000\nC 0.28213000 0.47347000 0.28213000\nC 0.28213000 0.47347000 0.71787000\nC 0.28213000 0.52653000 0.28213000\nC 0.28213000 0.52653000 0.71787000\nC 0.28213000 0.71787000 0.47347000\nC 0.28213000 0.71787000 0.52653000\nC 0.28213000 0.78213000 0.02653000\nC 0.28213000 0.78213000 0.97347000\nC 0.28213000 0.97347000 0.21787000\nC 0.28213000 0.97347000 0.78213000\nC 0.47347000 0.21787000 0.21787000\nC 0.47347000 0.21787000 0.78213000\nC 0.47347000 0.28213000 0.28213000\nC 0.47347000 0.28213000 0.71787000\nC 0.47347000 0.71787000 0.28213000\nC 0.47347000 0.71787000 0.71787000\nC 0.47347000 0.78213000 0.21787000\nC 0.47347000 0.78213000 0.78213000\nC 0.52653000 0.21787000 0.21787000\nC 0.52653000 0.21787000 0.78213000\nC 0.52653000 0.28213000 0.28213000\nC 0.52653000 0.28213000 0.71787000\nC 0.52653000 0.71787000 0.28213000\nC 0.52653000 0.71787000 0.71787000\nC 0.52653000 0.78213000 0.21787000\nC 0.52653000 0.78213000 0.78213000\nC 0.71787000 0.02653000 0.21787000\nC 0.71787000 0.02653000 0.78213000\nC 0.71787000 0.21787000 0.02653000\nC 0.71787000 0.21787000 0.97347000\nC 0.71787000 0.28213000 0.47347000\nC 0.71787000 0.28213000 0.52653000\nC 0.71787000 0.47347000 0.28213000\nC 0.71787000 0.47347000 0.71787000\nC 0.71787000 0.52653000 0.28213000\nC 0.71787000 0.52653000 0.71787000\nC 0.71787000 0.71787000 0.47347000\nC 0.71787000 0.71787000 0.52653000\nC 0.71787000 0.78213000 0.02653000\nC 0.71787000 0.78213000 0.97347000\nC 0.71787000 0.97347000 0.21787000\nC 0.71787000 0.97347000 0.78213000\nC 0.78213000 0.02653000 0.28213000\nC 0.78213000 0.02653000 0.71787000\nC 0.78213000 0.21787000 0.47347000\nC 0.78213000 0.21787000 0.52653000\nC 0.78213000 0.28213000 0.02653000\nC 0.78213000 0.28213000 0.97347000\nC 0.78213000 0.47347000 0.21787000\nC 0.78213000 0.47347000 0.78213000\nC 0.78213000 0.52653000 0.21787000\nC 0.78213000 0.52653000 0.78213000\nC 0.78213000 0.71787000 0.02653000\nC 0.78213000 0.71787000 0.97347000\nC 0.78213000 0.78213000 0.47347000\nC 0.78213000 0.78213000 0.52653000\nC 0.78213000 0.97347000 0.28213000\nC 0.78213000 0.97347000 0.71787000\nC 0.97347000 0.21787000 0.28213000\nC 0.97347000 0.21787000 0.71787000\nC 0.97347000 0.28213000 0.21787000\nC 0.97347000 0.28213000 0.78213000\nC 0.97347000 0.71787000 0.21787000\nC 0.97347000 0.71787000 0.78213000\nC 0.97347000 0.78213000 0.28213000\nC 0.97347000 0.78213000 0.71787000\nH 0.04430000 0.19570000 0.30430000\nH 0.04430000 0.19570000 0.69570000\nH 0.04430000 0.30430000 0.19570000\nH 0.04430000 0.30430000 0.80430000\nH 0.04430000 0.69570000 0.19570000\nH 0.04430000 0.69570000 0.80430000\nH 0.04430000 0.80430000 0.30430000\nH 0.04430000 0.80430000 0.69570000\nH 0.19570000 0.04430000 0.30430000\nH 0.19570000 0.04430000 0.69570000\nH 0.19570000 0.19570000 0.45570000\nH 0.19570000 0.19570000 0.54430000\nH 0.19570000 0.30430000 0.04430000\nH 0.19570000 0.30430000 0.95570000\nH 0.19570000 0.45570000 0.19570000\nH 0.19570000 0.45570000 0.80430000\nH 0.19570000 0.54430000 0.19570000\nH 0.19570000 0.54430000 0.80430000\nH 0.19570000 0.69570000 0.04430000\nH 0.19570000 0.69570000 0.95570000\nH 0.19570000 0.80430000 0.45570000\nH 0.19570000 0.80430000 0.54430000\nH 0.19570000 0.95570000 0.30430000\nH 0.19570000 0.95570000 0.69570000\nH 0.30430000 0.04430000 0.19570000\nH 0.30430000 0.04430000 0.80430000\nH 0.30430000 0.19570000 0.04430000\nH 0.30430000 0.19570000 0.95570000\nH 0.30430000 0.30430000 0.45570000\nH 0.30430000 0.30430000 0.54430000\nH 0.30430000 0.45570000 0.30430000\nH 0.30430000 0.45570000 0.69570000\nH 0.30430000 0.54430000 0.30430000\nH 0.30430000 0.54430000 0.69570000\nH 0.30430000 0.69570000 0.45570000\nH 0.30430000 0.69570000 0.54430000\nH 0.30430000 0.80430000 0.04430000\nH 0.30430000 0.80430000 0.95570000\nH 0.30430000 0.95570000 0.19570000\nH 0.30430000 0.95570000 0.80430000\nH 0.45570000 0.19570000 0.19570000\nH 0.45570000 0.19570000 0.80430000\nH 0.45570000 0.30430000 0.30430000\nH 0.45570000 0.30430000 0.69570000\nH 0.45570000 0.69570000 0.30430000\nH 0.45570000 0.69570000 0.69570000\nH 0.45570000 0.80430000 0.19570000\nH 0.45570000 0.80430000 0.80430000\nH 0.54430000 0.19570000 0.19570000\nH 0.54430000 0.19570000 0.80430000\nH 0.54430000 0.30430000 0.30430000\nH 0.54430000 0.30430000 0.69570000\nH 0.54430000 0.69570000 0.30430000\nH 0.54430000 0.69570000 0.69570000\nH 0.54430000 0.80430000 0.19570000\nH 0.54430000 0.80430000 0.80430000\nH 0.69570000 0.04430000 0.19570000\nH 0.69570000 0.04430000 0.80430000\nH 0.69570000 0.19570000 0.04430000\nH 0.69570000 0.19570000 0.95570000\nH 0.69570000 0.30430000 0.45570000\nH 0.69570000 0.30430000 0.54430000\nH 0.69570000 0.45570000 0.30430000\nH 0.69570000 0.45570000 0.69570000\nH 0.69570000 0.54430000 0.30430000\nH 0.69570000 0.54430000 0.69570000\nH 0.69570000 0.69570000 0.45570000\nH 0.69570000 0.69570000 0.54430000\nH 0.69570000 0.80430000 0.04430000\nH 0.69570000 0.80430000 0.95570000\nH 0.69570000 0.95570000 0.19570000\nH 0.69570000 0.95570000 0.80430000\nH 0.80430000 0.04430000 0.30430000\nH 0.80430000 0.04430000 0.69570000\nH 0.80430000 0.19570000 0.45570000\nH 0.80430000 0.19570000 0.54430000\nH 0.80430000 0.30430000 0.04430000\nH 0.80430000 0.30430000 0.95570000\nH 0.80430000 0.45570000 0.19570000\nH 0.80430000 0.45570000 0.80430000\nH 0.80430000 0.54430000 0.19570000\nH 0.80430000 0.54430000 0.80430000\nH 0.80430000 0.69570000 0.04430000\nH 0.80430000 0.69570000 0.95570000\nH 0.80430000 0.80430000 0.45570000\nH 0.80430000 0.80430000 0.54430000\nH 0.80430000 0.95570000 0.30430000\nH 0.80430000 0.95570000 0.69570000\nH 0.95570000 0.19570000 0.30430000\nH 0.95570000 0.19570000 0.69570000\nH 0.95570000 0.30430000 0.19570000\nH 0.95570000 0.30430000 0.80430000\nH 0.95570000 0.69570000 0.19570000\nH 0.95570000 0.69570000 0.80430000\nH 0.95570000 0.80430000 0.30430000\nH 0.95570000 0.80430000 0.69570000\n" } ], "options": [ { "label": "A", "value": "0.6504", "unit": "angstrom" }, { "label": "B", "value": "1.1265", "unit": "angstrom" }, { "label": "C", "value": "1.3007", "unit": "angstrom" }, { "label": "D", "value": "2.5990", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DS-1UBQ-A", "family": "disulfide_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 7 residues involved, from chain A of PDB entry 1UBQ (ubiquitin, X-ray), copied unchanged (angstrom). To engineer a new disulfide bond, both residues of one pair will be mutated to cysteine. Use these screening windows: Cα–Cα distance between 4.4 and 6.8 Å and Cβ–Cβ distance between 3.45 and 4.50 Å (both inclusive). Exactly one of the four candidate pairs meets both windows. Which pair should you mutate?", "scope": "ATOM 片段逐行照抄；筛选窗口为题干给出的几何标准；不评估二面角与稳定性。", "inputs": [ { "name": "1UBQ-A-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 N MET A 1 27.340 24.430 2.614 1.00 9.67 N\nATOM 2 CA MET A 1 26.266 25.413 2.842 1.00 10.38 C\nATOM 3 C MET A 1 26.913 26.639 3.531 1.00 9.62 C\nATOM 4 O MET A 1 27.886 26.463 4.263 1.00 9.62 O\nATOM 5 CB MET A 1 25.112 24.880 3.649 1.00 13.77 C\nATOM 6 CG MET A 1 25.353 24.860 5.134 1.00 16.29 C\nATOM 7 SD MET A 1 23.930 23.959 5.904 1.00 17.17 S\nATOM 8 CE MET A 1 24.447 23.984 7.620 1.00 16.11 C\nATOM 9 N GLN A 2 26.335 27.770 3.258 1.00 9.27 N\nATOM 10 CA GLN A 2 26.850 29.021 3.898 1.00 9.07 C\nATOM 11 C GLN A 2 26.100 29.253 5.202 1.00 8.72 C\nATOM 12 O GLN A 2 24.865 29.024 5.330 1.00 8.22 O\nATOM 13 CB GLN A 2 26.733 30.148 2.905 1.00 14.46 C\nATOM 14 CG GLN A 2 26.882 31.546 3.409 1.00 17.01 C\nATOM 15 CD GLN A 2 26.786 32.562 2.270 1.00 20.10 C\nATOM 16 OE1 GLN A 2 27.783 33.160 1.870 1.00 21.89 O\nATOM 17 NE2 GLN A 2 25.562 32.733 1.806 1.00 19.49 N\nATOM 26 N PHE A 4 26.214 32.097 8.771 1.00 4.55 N\nATOM 27 CA PHE A 4 26.772 33.436 9.197 1.00 4.68 C\nATOM 28 C PHE A 4 27.151 33.362 10.650 1.00 5.30 C\nATOM 29 O PHE A 4 26.350 32.778 11.395 1.00 5.58 O\nATOM 30 CB PHE A 4 25.695 34.498 8.946 1.00 4.83 C\nATOM 31 CG PHE A 4 25.288 34.609 7.499 1.00 7.97 C\nATOM 32 CD1 PHE A 4 24.147 33.966 7.038 1.00 6.69 C\nATOM 33 CD2 PHE A 4 26.136 35.346 6.640 1.00 8.34 C\nATOM 34 CE1 PHE A 4 23.812 34.031 5.677 1.00 9.10 C\nATOM 35 CE2 PHE A 4 25.810 35.392 5.267 1.00 10.61 C\nATOM 36 CZ PHE A 4 24.620 34.778 4.853 1.00 8.90 C\nATOM 103 N THR A 14 31.244 34.986 7.197 1.00 9.39 N\nATOM 104 CA THR A 14 30.505 33.884 6.512 1.00 9.63 C\nATOM 105 C THR A 14 31.409 32.680 6.446 1.00 11.20 C\nATOM 106 O THR A 14 32.619 32.812 6.125 1.00 11.63 O\nATOM 107 CB THR A 14 30.091 34.393 5.078 1.00 10.38 C\nATOM 108 OG1 THR A 14 31.440 34.513 4.487 1.00 16.30 O\nATOM 109 CG2 THR A 14 29.420 35.756 5.119 1.00 11.66 C\nATOM 110 N LEU A 15 30.884 31.485 6.666 1.00 8.29 N\nATOM 111 CA LEU A 15 31.677 30.275 6.639 1.00 9.03 C\nATOM 112 C LEU A 15 31.022 29.288 5.665 1.00 8.59 C\nATOM 113 O LEU A 15 29.809 29.395 5.545 1.00 7.79 O\nATOM 114 CB LEU A 15 31.562 29.686 8.045 1.00 11.08 C\nATOM 115 CG LEU A 15 32.631 29.444 9.060 1.00 15.79 C\nATOM 116 CD1 LEU A 15 33.814 30.390 9.030 1.00 15.88 C\nATOM 117 CD2 LEU A 15 31.945 29.449 10.436 1.00 15.27 C\nATOM 118 N GLU A 16 31.834 28.412 5.125 1.00 11.04 N\nATOM 119 CA GLU A 16 31.220 27.341 4.275 1.00 11.50 C\nATOM 120 C GLU A 16 31.440 26.079 5.080 1.00 10.13 C\nATOM 121 O GLU A 16 32.576 25.802 5.461 1.00 9.83 O\nATOM 122 CB GLU A 16 31.827 27.262 2.894 1.00 17.22 C\nATOM 123 CG GLU A 16 31.363 28.410 1.962 1.00 23.33 C\nATOM 124 CD GLU A 16 31.671 28.291 0.498 1.00 26.99 C\nATOM 125 OE1 GLU A 16 30.869 28.621 -0.366 1.00 28.86 O\nATOM 126 OE2 GLU A 16 32.835 27.861 0.278 1.00 28.90 O\nATOM 516 N THR A 66 22.241 31.873 11.241 1.00 4.48 N\nATOM 517 CA THR A 66 23.212 32.762 11.891 1.00 3.80 C\nATOM 518 C THR A 66 23.509 32.224 13.290 1.00 4.60 C\nATOM 519 O THR A 66 22.544 31.942 14.034 1.00 5.33 O\nATOM 520 CB THR A 66 22.699 34.267 11.985 1.00 2.85 C\nATOM 521 OG1 THR A 66 22.495 34.690 10.589 1.00 2.15 O\nATOM 522 CG2 THR A 66 23.727 35.131 12.722 1.00 3.40 C\nEND\n" } ], "options": [ { "label": "A", "value": "Met1–Glu16" }, { "label": "B", "value": "Gln2–Thr14" }, { "label": "C", "value": "Met1–Leu15" }, { "label": "D", "value": "Phe4–Thr66" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DS-1UBQ-B", "family": "disulfide_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 7 residues involved, from chain A of PDB entry 1UBQ (ubiquitin, X-ray), copied unchanged (angstrom). To engineer a new disulfide bond, both residues of one pair will be mutated to cysteine. Use these screening windows: Cα–Cα distance between 4.4 and 6.8 Å and Cβ–Cβ distance between 3.45 and 4.50 Å (both inclusive). Exactly one of the four candidate pairs meets both windows. Which pair should you mutate?", "scope": "ATOM 片段逐行照抄；筛选窗口为题干给出的几何标准；不评估二面角与稳定性。", "inputs": [ { "name": "1UBQ-B-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 N MET A 1 27.340 24.430 2.614 1.00 9.67 N\nATOM 2 CA MET A 1 26.266 25.413 2.842 1.00 10.38 C\nATOM 3 C MET A 1 26.913 26.639 3.531 1.00 9.62 C\nATOM 4 O MET A 1 27.886 26.463 4.263 1.00 9.62 O\nATOM 5 CB MET A 1 25.112 24.880 3.649 1.00 13.77 C\nATOM 6 CG MET A 1 25.353 24.860 5.134 1.00 16.29 C\nATOM 7 SD MET A 1 23.930 23.959 5.904 1.00 17.17 S\nATOM 8 CE MET A 1 24.447 23.984 7.620 1.00 16.11 C\nATOM 9 N GLN A 2 26.335 27.770 3.258 1.00 9.27 N\nATOM 10 CA GLN A 2 26.850 29.021 3.898 1.00 9.07 C\nATOM 11 C GLN A 2 26.100 29.253 5.202 1.00 8.72 C\nATOM 12 O GLN A 2 24.865 29.024 5.330 1.00 8.22 O\nATOM 13 CB GLN A 2 26.733 30.148 2.905 1.00 14.46 C\nATOM 14 CG GLN A 2 26.882 31.546 3.409 1.00 17.01 C\nATOM 15 CD GLN A 2 26.786 32.562 2.270 1.00 20.10 C\nATOM 16 OE1 GLN A 2 27.783 33.160 1.870 1.00 21.89 O\nATOM 17 NE2 GLN A 2 25.562 32.733 1.806 1.00 19.49 N\nATOM 127 N VAL A 17 30.310 25.458 5.384 1.00 8.99 N\nATOM 128 CA VAL A 17 30.288 24.245 6.193 1.00 8.85 C\nATOM 129 C VAL A 17 29.279 23.227 5.641 1.00 8.04 C\nATOM 130 O VAL A 17 28.478 23.522 4.725 1.00 8.99 O\nATOM 131 CB VAL A 17 29.903 24.590 7.665 1.00 9.78 C\nATOM 132 CG1 VAL A 17 30.862 25.496 8.389 1.00 12.05 C\nATOM 133 CG2 VAL A 17 28.476 25.135 7.705 1.00 10.54 C\nATOM 134 N GLU A 18 29.380 22.057 6.232 1.00 7.29 N\nATOM 135 CA GLU A 18 28.468 20.940 5.980 1.00 7.08 C\nATOM 136 C GLU A 18 27.819 20.609 7.316 1.00 6.45 C\nATOM 137 O GLU A 18 28.449 20.674 8.360 1.00 5.28 O\nATOM 138 CB GLU A 18 29.213 19.697 5.506 1.00 10.28 C\nATOM 139 CG GLU A 18 29.728 19.755 4.060 1.00 12.65 C\nATOM 140 CD GLU A 18 28.754 20.061 2.978 1.00 14.15 C\nATOM 141 OE1 GLU A 18 27.546 19.992 2.985 1.00 14.33 O\nATOM 142 OE2 GLU A 18 29.336 20.423 1.904 1.00 18.17 O\nATOM 203 N LYS A 27 34.734 25.822 14.949 1.00 2.64 N\nATOM 204 CA LYS A 27 35.596 26.715 15.736 1.00 4.14 C\nATOM 205 C LYS A 27 36.975 26.826 15.107 1.00 5.58 C\nATOM 206 O LYS A 27 37.579 27.926 15.159 1.00 4.11 O\nATOM 207 CB LYS A 27 35.715 26.203 17.172 1.00 3.97 C\nATOM 208 CG LYS A 27 34.343 26.445 17.898 1.00 7.45 C\nATOM 209 CD LYS A 27 34.509 26.077 19.360 1.00 9.02 C\nATOM 210 CE LYS A 27 33.206 26.311 20.122 1.00 12.90 C\nATOM 211 NZ LYS A 27 33.455 25.910 21.546 1.00 15.47 N\nATOM 288 N PRO A 38 40.059 28.758 19.607 1.00 8.71 N\nATOM 289 CA PRO A 38 38.817 28.020 19.889 1.00 9.08 C\nATOM 290 C PRO A 38 38.421 28.048 21.341 1.00 9.28 C\nATOM 291 O PRO A 38 37.213 28.036 21.704 1.00 6.50 O\nATOM 292 CB PRO A 38 39.090 26.629 19.325 1.00 10.31 C\nATOM 293 CG PRO A 38 40.082 26.904 18.198 1.00 10.81 C\nATOM 294 CD PRO A 38 41.035 27.909 18.879 1.00 12.00 C\nATOM 483 N GLN A 62 20.291 24.875 9.507 1.00 13.97 N\nATOM 484 CA GLN A 62 20.081 24.773 8.033 1.00 15.52 C\nATOM 485 C GLN A 62 20.822 25.914 7.332 1.00 13.94 C\nATOM 486 O GLN A 62 21.323 26.830 8.008 1.00 12.15 O\nATOM 487 CB GLN A 62 18.599 24.736 7.727 1.00 19.53 C\nATOM 488 CG GLN A 62 17.819 23.434 7.900 1.00 26.38 C\nATOM 489 CD GLN A 62 16.509 23.529 7.116 1.00 30.61 C\nATOM 490 OE1 GLN A 62 15.446 22.980 7.433 1.00 33.23 O\nATOM 491 NE2 GLN A 62 16.539 24.293 6.009 1.00 32.71 N\nEND\n" } ], "options": [ { "label": "A", "value": "Lys27–Pro38" }, { "label": "B", "value": "Met1–Gln62" }, { "label": "C", "value": "Gln2–Glu18" }, { "label": "D", "value": "Met1–Val17" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DS-6LYZ", "family": "disulfide_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 7 residues involved, from chain A of PDB entry 6LYZ (hen egg-white lysozyme, X-ray), copied unchanged (angstrom). To engineer a new disulfide bond, both residues of one pair will be mutated to cysteine. Use these screening windows: Cα–Cα distance between 4.4 and 6.8 Å and Cβ–Cβ distance between 3.45 and 4.50 Å (both inclusive). Exactly one of the four candidate pairs meets both windows. Which pair should you mutate?", "scope": "ATOM 片段逐行照抄；筛选窗口为题干给出的几何标准；不评估二面角与稳定性。", "inputs": [ { "name": "6LYZ-6LYZ-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 N LYS A 1 3.287 10.092 10.329 1.00 5.89 N\nATOM 2 CA LYS A 1 2.445 10.457 9.182 1.00 8.16 C\nATOM 3 C LYS A 1 2.500 11.978 9.038 1.00 8.04 C\nATOM 4 O LYS A 1 2.588 12.719 10.041 1.00 7.07 O\nATOM 5 CB LYS A 1 1.006 9.995 9.385 1.00 3.88 C\nATOM 6 CG LYS A 1 0.016 10.546 8.377 1.00 3.81 C\nATOM 7 CD LYS A 1 -1.404 10.093 8.699 1.00 2.91 C\nATOM 8 CE LYS A 1 -2.269 10.030 7.451 1.00 3.97 C\nATOM 9 NZ LYS A 1 -3.559 9.362 7.735 1.00 2.08 N\nATOM 131 N ASP A 18 -12.769 21.924 17.272 1.00 8.88 N\nATOM 132 CA ASP A 18 -13.365 23.109 16.641 1.00 5.31 C\nATOM 133 C ASP A 18 -14.011 23.782 17.854 1.00 8.68 C\nATOM 134 O ASP A 18 -14.854 23.178 18.553 1.00 5.17 O\nATOM 135 CB ASP A 18 -14.345 22.666 15.532 1.00 5.62 C\nATOM 136 CG ASP A 18 -14.876 23.849 14.764 1.00 3.49 C\nATOM 137 OD1 ASP A 18 -14.236 24.851 14.498 1.00 2.14 O\nATOM 138 OD2 ASP A 18 -15.998 23.736 14.352 1.00 2.14 O\nATOM 192 N LEU A 25 -11.406 26.110 14.692 1.00 9.58 N\nATOM 193 CA LEU A 25 -10.673 24.992 14.084 1.00 5.23 C\nATOM 194 C LEU A 25 -9.360 25.444 13.450 1.00 8.56 C\nATOM 195 O LEU A 25 -8.315 24.771 13.585 1.00 5.58 O\nATOM 196 CB LEU A 25 -11.540 24.319 13.002 1.00 7.09 C\nATOM 197 CG LEU A 25 -11.381 22.827 12.790 1.00 8.08 C\nATOM 198 CD1 LEU A 25 -12.160 22.405 11.567 1.00 5.22 C\nATOM 199 CD2 LEU A 25 -9.924 22.468 12.620 1.00 5.22 C\nATOM 226 N VAL A 29 -5.154 24.171 13.232 1.00 10.45 N\nATOM 227 CA VAL A 29 -4.492 23.682 12.017 1.00 5.01 C\nATOM 228 C VAL A 29 -3.253 24.561 11.843 1.00 8.46 C\nATOM 229 O VAL A 29 -2.171 24.079 11.444 1.00 9.72 O\nATOM 230 CB VAL A 29 -5.451 23.767 10.838 1.00 6.83 C\nATOM 231 CG1 VAL A 29 -4.805 23.514 9.455 1.00 7.13 C\nATOM 232 CG2 VAL A 29 -6.688 22.937 11.054 1.00 7.13 C\nATOM 292 N PHE A 38 2.674 19.529 10.015 1.00 6.59 N\nATOM 293 CA PHE A 38 1.700 18.438 9.899 1.00 5.20 C\nATOM 294 C PHE A 38 2.308 17.037 9.941 1.00 4.72 C\nATOM 295 O PHE A 38 1.677 16.048 9.512 1.00 4.43 O\nATOM 296 CB PHE A 38 0.932 18.594 8.602 1.00 7.03 C\nATOM 297 CG PHE A 38 0.122 19.847 8.439 1.00 6.77 C\nATOM 298 CD1 PHE A 38 -0.399 20.441 9.533 1.00 6.90 C\nATOM 299 CD2 PHE A 38 -0.039 20.452 7.219 1.00 4.81 C\nATOM 300 CE1 PHE A 38 -1.163 21.641 9.445 1.00 4.37 C\nATOM 301 CE2 PHE A 38 -0.772 21.684 7.147 1.00 6.84 C\nATOM 302 CZ PHE A 38 -1.339 22.228 8.240 1.00 5.94 C\nATOM 303 N ASN A 39 3.523 16.992 10.465 1.00 9.08 N\nATOM 304 CA ASN A 39 4.274 15.746 10.644 1.00 9.32 C\nATOM 305 C ASN A 39 4.246 15.351 12.121 1.00 7.13 C\nATOM 306 O ASN A 39 4.873 16.009 12.977 1.00 7.23 O\nATOM 307 CB ASN A 39 5.722 15.938 10.149 1.00 5.83 C\nATOM 308 CG ASN A 39 6.540 14.689 10.346 1.00 5.38 C\nATOM 309 OD1 ASN A 39 5.832 13.568 10.757 1.00 6.85 O\nATOM 310 ND2 ASN A 39 7.750 14.624 10.225 1.00 6.85 N\nATOM 939 N TRP A 123 -6.851 28.660 6.819 1.00 5.88 N\nATOM 940 CA TRP A 123 -6.268 27.322 6.975 1.00 6.99 C\nATOM 941 C TRP A 123 -7.232 26.167 6.703 1.00 9.22 C\nATOM 942 O TRP A 123 -6.815 25.056 6.309 1.00 6.32 O\nATOM 943 CB TRP A 123 -5.714 27.188 8.393 1.00 4.93 C\nATOM 944 CG TRP A 123 -4.401 28.049 8.492 1.00 6.07 C\nATOM 945 CD1 TRP A 123 -4.165 29.156 9.207 1.00 6.33 C\nATOM 946 CD2 TRP A 123 -3.187 27.756 7.863 1.00 5.36 C\nATOM 947 NE1 TRP A 123 -2.809 29.614 8.969 1.00 6.66 N\nATOM 948 CE2 TRP A 123 -2.238 28.759 8.217 1.00 7.60 C\nATOM 949 CE3 TRP A 123 -2.804 26.736 7.023 1.00 6.01 C\nATOM 950 CZ2 TRP A 123 -0.910 28.801 7.782 1.00 3.84 C\nATOM 951 CZ3 TRP A 123 -1.467 26.796 6.578 1.00 5.99 C\nATOM 952 CH2 TRP A 123 -0.553 27.762 6.976 1.00 5.99 C\nEND\n" } ], "options": [ { "label": "A", "value": "Asp18–Leu25" }, { "label": "B", "value": "Val29–Trp123" }, { "label": "C", "value": "Lys1–Phe38" }, { "label": "D", "value": "Lys1–Asn39" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FD-1EHZ", "family": "fret_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 8 nucleotides involved, from chain A of PDB entry 1EHZ (yeast tRNA-Phe, X-ray), copied unchanged (angstrom). You will attach a donor and an acceptor dye to one of the four candidate pairs; treat each dye as a point at the P atom of its nucleotide, with Förster radius R0 = 5.4 nm and the standard point-dipole Förster law. You want a steady-state FRET efficiency as close as possible to 0.50. Which pair should you label?", "scope": "ATOM 片段逐行照抄；点偶极、R0 为题设模型参数（取向因子含于 R0）。", "inputs": [ { "name": "1EHZ-1EHZ-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 410 P G A 20 79.212 62.270 27.169 1.00 37.57 P\nATOM 411 OP1 G A 20 78.632 63.435 26.460 1.00 37.48 O\nATOM 412 OP2 G A 20 78.418 61.535 28.129 1.00 34.93 O\nATOM 413 O5' G A 20 79.952 61.358 26.110 1.00 35.27 O\nATOM 414 C5' G A 20 80.561 61.904 24.945 1.00 34.78 C\nATOM 415 C4' G A 20 80.529 60.879 23.849 1.00 33.56 C\nATOM 416 O4' G A 20 81.420 59.808 24.203 1.00 34.69 O\nATOM 417 C3' G A 20 79.164 60.229 23.679 1.00 34.55 C\nATOM 418 O3' G A 20 78.373 60.964 22.748 1.00 32.07 O\nATOM 419 C2' G A 20 79.540 58.879 23.115 1.00 31.94 C\nATOM 420 O2' G A 20 79.935 59.005 21.776 1.00 29.14 O\nATOM 421 C1' G A 20 80.836 58.580 23.876 1.00 33.29 C\nATOM 422 N9 G A 20 80.557 57.879 25.128 1.00 28.16 N\nATOM 423 C8 G A 20 80.808 58.309 26.413 1.00 28.17 C\nATOM 424 N7 G A 20 80.362 57.471 27.316 1.00 27.62 N\nATOM 425 C5 G A 20 79.819 56.431 26.576 1.00 26.85 C\nATOM 426 C6 G A 20 79.214 55.251 26.985 1.00 29.07 C\nATOM 427 O6 G A 20 79.010 54.845 28.141 1.00 30.12 O\nATOM 428 N1 G A 20 78.811 54.474 25.894 1.00 26.18 N\nATOM 429 C2 G A 20 78.993 54.795 24.576 1.00 28.16 C\nATOM 430 N2 G A 20 78.546 53.879 23.648 1.00 24.71 N\nATOM 431 N3 G A 20 79.567 55.902 24.177 1.00 25.02 N\nATOM 432 C4 G A 20 79.951 56.671 25.225 1.00 27.86 C\nATOM 653 P A A 31 74.530 45.886 -4.075 1.00 69.42 P\nATOM 654 OP1 A A 31 75.319 46.471 -5.195 1.00 71.00 O\nATOM 655 OP2 A A 31 73.193 45.303 -4.337 1.00 68.84 O\nATOM 656 O5' A A 31 75.405 44.785 -3.333 1.00 67.81 O\nATOM 657 C5' A A 31 76.782 45.018 -3.047 1.00 66.34 C\nATOM 658 C4' A A 31 77.346 43.848 -2.300 1.00 65.86 C\nATOM 659 O4' A A 31 76.688 43.760 -1.020 1.00 64.48 O\nATOM 660 C3' A A 31 77.123 42.485 -2.938 1.00 67.80 C\nATOM 661 O3' A A 31 78.102 42.185 -3.933 1.00 69.43 O\nATOM 662 C2' A A 31 77.166 41.543 -1.735 1.00 66.49 C\nATOM 663 O2' A A 31 78.476 41.202 -1.324 1.00 70.09 O\nATOM 664 C1' A A 31 76.518 42.403 -0.649 1.00 62.06 C\nATOM 665 N9 A A 31 75.083 42.164 -0.541 1.00 56.88 N\nATOM 666 C8 A A 31 74.083 42.881 -1.152 1.00 56.22 C\nATOM 667 N7 A A 31 72.877 42.454 -0.869 1.00 55.69 N\nATOM 668 C5 A A 31 73.093 41.379 -0.019 1.00 52.78 C\nATOM 669 C6 A A 31 72.210 40.498 0.642 1.00 53.56 C\nATOM 670 N6 A A 31 70.867 40.568 0.536 1.00 51.52 N\nATOM 671 N1 A A 31 72.757 39.533 1.428 1.00 53.95 N\nATOM 672 C2 A A 31 74.103 39.473 1.530 1.00 54.22 C\nATOM 673 N3 A A 31 75.027 40.244 0.958 1.00 53.01 N\nATOM 674 C4 A A 31 74.453 41.186 0.189 1.00 54.24 C\nATOM 696 P U A 33 76.971 35.962 -6.783 1.00 72.91 P\nATOM 697 OP1 U A 33 78.044 35.151 -7.420 1.00 73.35 O\nATOM 698 OP2 U A 33 76.437 37.170 -7.490 1.00 71.97 O\nATOM 699 O5' U A 33 75.699 35.053 -6.505 1.00 71.09 O\nATOM 700 C5' U A 33 75.822 33.741 -5.951 1.00 71.16 C\nATOM 701 C4' U A 33 74.457 33.095 -5.870 1.00 72.48 C\nATOM 702 O4' U A 33 73.655 33.729 -4.828 1.00 73.47 O\nATOM 703 C3' U A 33 73.601 33.208 -7.129 1.00 72.70 C\nATOM 704 O3' U A 33 73.935 32.212 -8.110 1.00 70.79 O\nATOM 705 C2' U A 33 72.190 33.041 -6.575 1.00 72.85 C\nATOM 706 O2' U A 33 71.917 31.668 -6.340 1.00 73.80 O\nATOM 707 C1' U A 33 72.289 33.769 -5.226 1.00 72.04 C\nATOM 708 N1 U A 33 71.847 35.177 -5.291 1.00 69.22 N\nATOM 709 C2 U A 33 70.504 35.476 -4.990 1.00 67.66 C\nATOM 710 O2 U A 33 69.696 34.637 -4.613 1.00 66.73 O\nATOM 711 N3 U A 33 70.155 36.799 -5.139 1.00 64.32 N\nATOM 712 C4 U A 33 70.975 37.841 -5.535 1.00 64.94 C\nATOM 713 O4 U A 33 70.494 38.966 -5.720 1.00 60.96 O\nATOM 714 C5 U A 33 72.339 37.462 -5.787 1.00 65.88 C\nATOM 715 C6 U A 33 72.718 36.181 -5.660 1.00 68.66 C\nATOM 740 P A A 35 69.287 35.959 -8.637 1.00 69.94 P\nATOM 741 OP1 A A 35 68.963 37.372 -8.988 1.00 66.80 O\nATOM 742 OP2 A A 35 70.613 35.629 -8.027 1.00 67.49 O\nATOM 743 O5' A A 35 68.138 35.409 -7.674 1.00 69.12 O\nATOM 744 C5' A A 35 66.791 35.233 -8.158 1.00 71.95 C\nATOM 745 C4' A A 35 65.999 34.348 -7.216 1.00 73.29 C\nATOM 746 O4' A A 35 66.330 32.957 -7.426 1.00 71.52 O\nATOM 747 C3' A A 35 66.228 34.575 -5.733 1.00 75.03 C\nATOM 748 O3' A A 35 65.477 35.689 -5.246 1.00 79.27 O\nATOM 749 C2' A A 35 65.806 33.241 -5.122 1.00 73.35 C\nATOM 750 O2' A A 35 64.415 33.130 -4.902 1.00 73.82 O\nATOM 751 C1' A A 35 66.202 32.251 -6.217 1.00 69.82 C\nATOM 752 N9 A A 35 67.458 31.568 -5.953 1.00 66.95 N\nATOM 753 C8 A A 35 68.714 31.908 -6.382 1.00 65.90 C\nATOM 754 N7 A A 35 69.650 31.095 -5.969 1.00 63.58 N\nATOM 755 C5 A A 35 68.964 30.158 -5.217 1.00 64.51 C\nATOM 756 C6 A A 35 69.394 29.030 -4.505 1.00 64.64 C\nATOM 757 N6 A A 35 70.676 28.646 -4.442 1.00 64.41 N\nATOM 758 N1 A A 35 68.454 28.302 -3.853 1.00 64.67 N\nATOM 759 C2 A A 35 67.173 28.694 -3.936 1.00 64.93 C\nATOM 760 N3 A A 35 66.650 29.737 -4.582 1.00 64.37 N\nATOM 761 C4 A A 35 67.612 30.435 -5.203 1.00 64.99 C\nATOM 762 P A A 36 66.113 36.647 -4.115 1.00 81.67 P\nATOM 763 OP1 A A 36 65.045 37.623 -3.738 1.00 81.59 O\nATOM 764 OP2 A A 36 67.432 37.156 -4.600 1.00 82.66 O\nATOM 765 O5' A A 36 66.374 35.639 -2.911 1.00 83.98 O\nATOM 766 C5' A A 36 65.302 34.813 -2.451 1.00 87.71 C\nATOM 767 C4' A A 36 65.801 33.698 -1.565 1.00 90.67 C\nATOM 768 O4' A A 36 66.568 32.696 -2.288 1.00 89.82 O\nATOM 769 C3' A A 36 66.712 33.999 -0.388 1.00 92.78 C\nATOM 770 O3' A A 36 66.031 34.644 0.701 1.00 97.07 O\nATOM 771 C2' A A 36 67.162 32.587 0.010 1.00 91.11 C\nATOM 772 O2' A A 36 66.278 31.932 0.896 1.00 92.17 O\nATOM 773 C1' A A 36 67.143 31.833 -1.328 1.00 88.90 C\nATOM 774 N9 A A 36 68.488 31.414 -1.719 1.00 85.94 N\nATOM 775 C8 A A 36 69.437 32.000 -2.530 1.00 84.74 C\nATOM 776 N7 A A 36 70.588 31.361 -2.537 1.00 83.82 N\nATOM 777 C5 A A 36 70.369 30.267 -1.700 1.00 84.29 C\nATOM 778 C6 A A 36 71.195 29.192 -1.278 1.00 84.05 C\nATOM 779 N6 A A 36 72.462 29.017 -1.673 1.00 85.59 N\nATOM 780 N1 A A 36 70.658 28.283 -0.430 1.00 83.44 N\nATOM 781 C2 A A 36 69.385 28.429 -0.052 1.00 82.14 C\nATOM 782 N3 A A 36 68.512 29.376 -0.383 1.00 82.89 N\nATOM 783 C4 A A 36 69.074 30.277 -1.213 1.00 84.44 C\nATOM 1315 P C A 61 74.243 55.584 41.447 1.00 42.61 P\nATOM 1316 OP1 C A 61 75.151 54.490 41.830 1.00 44.00 O\nATOM 1317 OP2 C A 61 72.781 55.398 41.440 1.00 37.71 O\nATOM 1318 O5' C A 61 74.477 56.853 42.390 1.00 39.76 O\nATOM 1319 C5' C A 61 75.717 57.059 43.037 1.00 43.07 C\nATOM 1320 C4' C A 61 75.643 58.316 43.840 1.00 39.59 C\nATOM 1321 O4' C A 61 75.807 59.456 42.959 1.00 37.14 O\nATOM 1322 C3' C A 61 74.297 58.531 44.524 1.00 38.59 C\nATOM 1323 O3' C A 61 74.209 57.799 45.784 1.00 39.28 O\nATOM 1324 C2' C A 61 74.292 60.040 44.702 1.00 37.97 C\nATOM 1325 O2' C A 61 75.174 60.397 45.747 1.00 38.59 O\nATOM 1326 C1' C A 61 74.974 60.515 43.421 1.00 36.12 C\nATOM 1327 N1 C A 61 74.069 60.960 42.325 1.00 33.98 N\nATOM 1328 C2 C A 61 73.361 62.180 42.471 1.00 33.04 C\nATOM 1329 O2 C A 61 73.490 62.839 43.524 1.00 35.58 O\nATOM 1330 N3 C A 61 72.551 62.600 41.455 1.00 35.45 N\nATOM 1331 C4 C A 61 72.421 61.838 40.349 1.00 35.34 C\nATOM 1332 N4 C A 61 71.550 62.237 39.373 1.00 32.83 N\nATOM 1333 C5 C A 61 73.147 60.623 40.187 1.00 35.42 C\nATOM 1334 C6 C A 61 73.938 60.221 41.188 1.00 31.03 C\nATOM 1591 P C A 74 49.934 37.680 60.030 1.00 78.48 P\nATOM 1592 OP1 C A 74 49.485 37.580 61.446 1.00 80.11 O\nATOM 1593 OP2 C A 74 50.090 36.441 59.222 1.00 77.06 O\nATOM 1594 O5' C A 74 48.914 38.636 59.275 1.00 77.54 O\nATOM 1595 C5' C A 74 48.529 39.898 59.843 1.00 79.25 C\nATOM 1596 C4' C A 74 47.463 40.541 58.985 1.00 80.49 C\nATOM 1597 O4' C A 74 48.030 40.879 57.690 1.00 79.75 O\nATOM 1598 C3' C A 74 46.291 39.627 58.660 1.00 81.62 C\nATOM 1599 O3' C A 74 45.292 39.640 59.669 1.00 82.15 O\nATOM 1600 C2' C A 74 45.778 40.187 57.340 1.00 80.42 C\nATOM 1601 O2' C A 74 44.932 41.302 57.547 1.00 82.05 O\nATOM 1602 C1' C A 74 47.080 40.621 56.662 1.00 79.08 C\nATOM 1603 N1 C A 74 47.631 39.588 55.748 1.00 76.36 N\nATOM 1604 C2 C A 74 47.204 39.557 54.400 1.00 74.77 C\nATOM 1605 O2 C A 74 46.399 40.404 54.002 1.00 75.12 O\nATOM 1606 N3 C A 74 47.694 38.606 53.571 1.00 73.87 N\nATOM 1607 C4 C A 74 48.588 37.723 54.024 1.00 73.03 C\nATOM 1608 N4 C A 74 49.055 36.813 53.167 1.00 72.80 N\nATOM 1609 C5 C A 74 49.046 37.734 55.376 1.00 73.50 C\nATOM 1610 C6 C A 74 48.543 38.671 56.196 1.00 74.97 C\nATOM 1631 P A A 76 40.334 35.770 58.330 1.00 99.54 P\nATOM 1632 OP1 A A 76 41.267 36.020 59.481 1.00 99.74 O\nATOM 1633 OP2 A A 76 40.226 34.405 57.758 1.00 99.88 O\nATOM 1634 O5' A A 76 38.872 36.304 58.697 1.00100.19 O\nATOM 1635 C5' A A 76 38.666 37.596 59.323 1.00100.18 C\nATOM 1636 C4' A A 76 37.607 38.379 58.569 1.00100.19 C\nATOM 1637 O4' A A 76 36.479 37.500 58.278 1.00100.19 O\nATOM 1638 C3' A A 76 37.025 39.585 59.305 1.00100.19 C\nATOM 1639 O3' A A 76 36.428 40.400 58.274 1.00100.19 O\nATOM 1640 C2' A A 76 35.785 38.991 59.981 1.00100.19 C\nATOM 1641 O2' A A 76 34.780 39.945 60.283 1.00100.19 O\nATOM 1642 C1' A A 76 35.314 37.959 58.950 1.00100.19 C\nATOM 1643 N9 A A 76 34.598 36.785 59.488 1.00100.19 N\nATOM 1644 C8 A A 76 34.399 35.586 58.829 1.00100.19 C\nATOM 1645 N7 A A 76 33.715 34.701 59.522 1.00100.19 N\nATOM 1646 C5 A A 76 33.440 35.352 60.719 1.00100.19 C\nATOM 1647 C6 A A 76 32.739 34.948 61.881 1.00100.19 C\nATOM 1648 N6 A A 76 32.161 33.747 62.024 1.00100.19 N\nATOM 1649 N1 A A 76 32.652 35.835 62.902 1.00100.19 N\nATOM 1650 C2 A A 76 33.230 37.042 62.758 1.00100.19 C\nATOM 1651 N3 A A 76 33.911 37.538 61.720 1.00100.19 N\nATOM 1652 C4 A A 76 33.982 36.637 60.719 1.00100.19 C\nEND\n" } ], "options": [ { "label": "A", "value": "G20–U33" }, { "label": "B", "value": "A35–C61" }, { "label": "C", "value": "A36–C74" }, { "label": "D", "value": "A31–A76" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FD-1UBQ", "family": "fret_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 8 residues involved, from chain A of PDB entry 1UBQ (ubiquitin, X-ray), copied unchanged (angstrom). You will attach a donor and an acceptor dye to one of the four candidate pairs; treat each dye as a point at the CA atom of its residue, with Förster radius R0 = 2.5 nm and the standard point-dipole Förster law. You want a steady-state FRET efficiency as close as possible to 0.75. Which pair should you label?", "scope": "ATOM 片段逐行照抄；点偶极、R0 为题设模型参数（取向因子含于 R0）。", "inputs": [ { "name": "1UBQ-1UBQ-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 9 N GLN A 2 26.335 27.770 3.258 1.00 9.27 N\nATOM 10 CA GLN A 2 26.850 29.021 3.898 1.00 9.07 C\nATOM 11 C GLN A 2 26.100 29.253 5.202 1.00 8.72 C\nATOM 12 O GLN A 2 24.865 29.024 5.330 1.00 8.22 O\nATOM 13 CB GLN A 2 26.733 30.148 2.905 1.00 14.46 C\nATOM 14 CG GLN A 2 26.882 31.546 3.409 1.00 17.01 C\nATOM 15 CD GLN A 2 26.786 32.562 2.270 1.00 20.10 C\nATOM 16 OE1 GLN A 2 27.783 33.160 1.870 1.00 21.89 O\nATOM 17 NE2 GLN A 2 25.562 32.733 1.806 1.00 19.49 N\nATOM 79 N LYS A 11 30.563 42.623 13.495 1.00 13.56 N\nATOM 80 CA LYS A 11 31.191 42.012 12.331 1.00 11.91 C\nATOM 81 C LYS A 11 30.459 40.666 12.130 1.00 10.18 C\nATOM 82 O LYS A 11 30.253 39.991 13.133 1.00 9.10 O\nATOM 83 CB LYS A 11 32.672 41.717 12.505 1.00 13.43 C\nATOM 84 CG LYS A 11 33.280 41.086 11.227 1.00 16.69 C\nATOM 85 CD LYS A 11 34.762 40.799 11.470 1.00 17.92 C\nATOM 86 CE LYS A 11 35.614 40.847 10.240 1.00 20.81 C\nATOM 87 NZ LYS A 11 35.100 40.073 9.101 1.00 21.93 N\nATOM 217 N LYS A 29 37.633 26.543 11.867 1.00 8.96 N\nATOM 218 CA LYS A 29 37.471 27.391 10.668 1.00 7.90 C\nATOM 219 C LYS A 29 37.441 28.882 11.052 1.00 6.92 C\nATOM 220 O LYS A 29 38.020 29.772 10.382 1.00 6.87 O\nATOM 221 CB LYS A 29 36.193 27.058 9.911 1.00 10.28 C\nATOM 222 CG LYS A 29 36.153 25.620 9.409 1.00 14.94 C\nATOM 223 CD LYS A 29 34.758 25.280 8.900 1.00 19.69 C\nATOM 224 CE LYS A 29 34.793 24.264 7.767 1.00 22.63 C\nATOM 225 NZ LYS A 29 34.914 24.944 6.441 1.00 24.98 N\nATOM 475 N ILE A 61 20.717 22.964 12.260 1.00 11.08 N\nATOM 476 CA ILE A 61 21.184 24.263 11.690 1.00 11.78 C\nATOM 477 C ILE A 61 21.110 24.111 10.173 1.00 13.74 C\nATOM 478 O ILE A 61 21.841 23.198 9.686 1.00 14.60 O\nATOM 479 CB ILE A 61 22.650 24.516 12.172 1.00 11.80 C\nATOM 480 CG1 ILE A 61 22.662 24.819 13.699 1.00 11.56 C\nATOM 481 CG2 ILE A 61 23.376 25.645 11.409 1.00 13.29 C\nATOM 482 CD1 ILE A 61 24.123 24.981 14.195 1.00 11.42 C\nATOM 501 N GLU A 64 22.099 29.163 5.605 1.00 10.04 N\nATOM 502 CA GLU A 64 21.907 30.563 5.881 1.00 10.94 C\nATOM 503 C GLU A 64 21.466 30.953 7.261 1.00 9.74 C\nATOM 504 O GLU A 64 21.066 32.112 7.533 1.00 9.42 O\nATOM 505 CB GLU A 64 21.023 31.223 4.784 1.00 18.31 C\nATOM 506 CG GLU A 64 21.861 31.342 3.474 1.00 24.16 C\nATOM 507 CD GLU A 64 21.156 30.726 2.311 1.00 29.00 C\nATOM 508 OE1 GLU A 64 19.942 30.793 2.170 1.00 31.72 O\nATOM 509 OE2 GLU A 64 21.954 30.152 1.535 1.00 32.61 O\nATOM 556 N LEU A 71 32.763 35.831 23.090 1.00 12.71 N\nATOM 557 CA LEU A 71 34.145 35.472 23.481 1.00 16.06 C\nATOM 558 C LEU A 71 34.239 35.353 24.979 1.00 18.09 C\nATOM 559 O LEU A 71 33.707 36.197 25.728 1.00 19.26 O\nATOM 560 CB LEU A 71 35.114 36.564 22.907 1.00 17.10 C\nATOM 561 CG LEU A 71 35.926 35.979 21.737 1.00 19.37 C\nATOM 562 CD1 LEU A 71 35.003 35.084 20.920 1.00 17.51 C\nATOM 563 CD2 LEU A 71 36.533 37.087 20.917 1.00 19.57 C\nATOM 564 N ARG A 72 34.930 34.384 25.451 1.00 21.47 N\nATOM 565 CA ARG A 72 35.161 34.174 26.896 1.00 25.83 C\nATOM 566 C ARG A 72 36.671 34.296 27.089 1.00 27.74 C\nATOM 567 O ARG A 72 37.305 33.233 26.795 1.00 30.65 O\nATOM 568 CB ARG A 72 34.717 32.760 27.286 1.00 28.49 C\nATOM 569 CG ARG A 72 35.752 32.054 28.160 1.00 31.79 C\nATOM 570 CD ARG A 72 35.612 30.577 28.044 1.00 34.05 C\nATOM 571 NE ARG A 72 35.040 30.252 26.730 1.00 35.08 N\nATOM 572 CZ ARG A 72 34.338 29.103 26.650 1.00 34.67 C\nATOM 573 NH1 ARG A 72 34.110 28.437 27.768 1.00 35.02 N\nATOM 574 NH2 ARG A 72 34.014 28.657 25.457 1.00 34.97 N\nATOM 583 N ARG A 74 40.294 34.412 29.045 0.45 33.82 N\nATOM 584 CA ARG A 74 40.873 33.802 30.253 0.45 35.33 C\nATOM 585 C ARG A 74 41.765 34.829 30.944 0.45 36.22 C\nATOM 586 O ARG A 74 42.945 34.994 30.583 0.45 36.70 O\nATOM 587 CB ARG A 74 41.651 32.529 29.923 0.45 36.91 C\nATOM 588 CG ARG A 74 41.608 31.444 30.989 0.45 38.62 C\nATOM 589 CD ARG A 74 41.896 30.080 30.456 0.45 39.75 C\nATOM 590 NE ARG A 74 43.311 29.735 30.563 0.45 41.13 N\nATOM 591 CZ ARG A 74 44.174 29.905 29.554 0.45 41.91 C\nATOM 592 NH1 ARG A 74 43.754 30.312 28.356 0.45 42.75 N\nATOM 593 NH2 ARG A 74 45.477 29.726 29.763 0.45 41.93 N\nEND\n" } ], "options": [ { "label": "A", "value": "Lys11–Lys29" }, { "label": "B", "value": "Gln2–Arg72" }, { "label": "C", "value": "Ile61–Leu71" }, { "label": "D", "value": "Glu64–Arg74" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FD-6LYZ", "family": "fret_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 8 residues involved, from chain A of PDB entry 6LYZ (hen egg-white lysozyme, X-ray), copied unchanged (angstrom). You will attach a donor and an acceptor dye to one of the four candidate pairs; treat each dye as a point at the CA atom of its residue, with Förster radius R0 = 3.0 nm and the standard point-dipole Förster law. You want a steady-state FRET efficiency as close as possible to 0.25. Which pair should you label?", "scope": "ATOM 片段逐行照抄；点偶极、R0 为题设模型参数（取向因子含于 R0）。", "inputs": [ { "name": "6LYZ-6LYZ-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 49 N GLU A 7 -7.139 17.278 5.565 1.00 8.51 N\nATOM 50 CA GLU A 7 -7.298 15.981 6.233 1.00 8.02 C\nATOM 51 C GLU A 7 -7.220 16.067 7.758 1.00 8.57 C\nATOM 52 O GLU A 7 -8.010 15.426 8.481 1.00 3.39 O\nATOM 53 CB GLU A 7 -6.197 14.974 5.798 1.00 6.73 C\nATOM 54 CG GLU A 7 -6.331 13.531 6.327 1.00 5.42 C\nATOM 55 CD GLU A 7 -5.109 12.590 6.005 1.00 3.74 C\nATOM 56 OE1 GLU A 7 -4.252 13.263 5.433 1.00 5.01 O\nATOM 57 OE2 GLU A 7 -5.112 11.432 6.299 1.00 5.01 O\nATOM 123 N LEU A 17 -12.229 19.430 18.649 1.00 8.86 N\nATOM 124 CA LEU A 17 -11.404 20.640 18.766 1.00 7.33 C\nATOM 125 C LEU A 17 -11.808 21.993 18.180 1.00 8.84 C\nATOM 126 O LEU A 17 -11.257 23.050 18.558 1.00 7.07 O\nATOM 127 CB LEU A 17 -10.022 20.399 18.129 1.00 6.46 C\nATOM 128 CG LEU A 17 -8.921 19.855 19.012 1.00 8.47 C\nATOM 129 CD1 LEU A 17 -7.645 19.743 18.212 1.00 4.23 C\nATOM 130 CD2 LEU A 17 -8.705 20.753 20.205 1.00 4.23 C\nATOM 332 N THR A 43 10.071 15.848 16.432 1.00 7.52 N\nATOM 333 CA THR A 43 10.622 16.061 17.776 1.00 6.27 C\nATOM 334 C THR A 43 11.637 17.199 17.672 1.00 10.16 C\nATOM 335 O THR A 43 12.218 17.448 16.593 1.00 4.28 O\nATOM 336 CB THR A 43 11.235 14.726 18.234 1.00 5.70 C\nATOM 337 OG1 THR A 43 12.261 14.469 17.281 1.00 6.25 O\nATOM 338 CG2 THR A 43 10.231 13.604 18.241 1.00 4.23 C\nATOM 373 N ASP A 48 16.833 23.217 27.945 1.00 5.52 N\nATOM 374 CA ASP A 48 16.589 22.875 29.352 1.00 3.73 C\nATOM 375 C ASP A 48 16.526 21.351 29.452 1.00 8.35 C\nATOM 376 O ASP A 48 16.390 20.782 30.557 1.00 7.78 O\nATOM 377 CB ASP A 48 15.276 23.535 29.824 1.00 4.73 C\nATOM 378 CG ASP A 48 14.071 22.773 29.335 1.00 10.39 C\nATOM 379 OD1 ASP A 48 14.147 22.307 28.029 1.00 5.66 O\nATOM 380 OD2 ASP A 48 13.049 22.600 29.976 1.00 5.66 O\nATOM 552 N PRO A 70 14.165 14.968 33.722 1.00 9.20 N\nATOM 553 CA PRO A 70 14.000 15.011 35.179 1.00 1.75 C\nATOM 554 C PRO A 70 13.077 15.708 36.179 1.00 4.96 C\nATOM 555 O PRO A 70 12.640 15.106 37.183 1.00 4.82 O\nATOM 556 CB PRO A 70 15.371 15.319 35.687 1.00 4.10 C\nATOM 557 CG PRO A 70 16.308 15.083 34.519 1.00 2.81 C\nATOM 558 CD PRO A 70 15.472 15.433 33.293 1.00 7.66 C\nATOM 559 N GLY A 71 12.800 16.960 35.870 1.00 2.27 N\nATOM 560 CA GLY A 71 11.889 17.797 36.660 1.00 3.74 C\nATOM 561 C GLY A 71 10.548 17.095 36.451 1.00 8.15 C\nATOM 562 O GLY A 71 9.658 17.126 37.328 1.00 3.65 O\nATOM 953 N ILE A 124 -8.504 26.465 6.917 1.00 8.62 N\nATOM 954 CA ILE A 124 -9.607 25.561 6.574 1.00 3.57 C\nATOM 955 C ILE A 124 -10.546 25.869 5.406 1.00 4.85 C\nATOM 956 O ILE A 124 -11.634 25.266 5.278 1.00 6.08 O\nATOM 957 CB ILE A 124 -10.605 25.401 7.747 1.00 7.88 C\nATOM 958 CG1 ILE A 124 -11.101 26.762 8.307 1.00 3.94 C\nATOM 959 CG2 ILE A 124 -9.812 24.518 8.711 1.00 5.63 C\nATOM 960 CD1 ILE A 124 -12.219 26.630 9.363 1.00 3.97 C\nATOM 982 N ARG A 128 -14.081 20.191 3.213 1.00 4.41 N\nATOM 983 CA ARG A 128 -15.407 19.600 3.434 1.00 2.69 C\nATOM 984 C ARG A 128 -15.228 19.414 4.941 1.00 7.31 C\nATOM 985 O ARG A 128 -14.487 18.516 5.396 1.00 1.90 O\nATOM 986 CB ARG A 128 -15.590 18.312 2.604 1.00 0.35 C\nATOM 987 CG ARG A 128 -14.719 18.243 1.335 1.00 1.36 C\nATOM 988 CD ARG A 128 -14.891 16.897 0.658 1.00 3.92 C\nATOM 989 NE ARG A 128 -13.854 16.681 -0.364 1.00 0.25 N\nATOM 990 CZ ARG A 128 -13.411 15.458 -0.724 1.00 0.54 C\nATOM 991 NH1 ARG A 128 -13.787 14.365 -0.047 1.00 2.81 N\nATOM 992 NH2 ARG A 128 -12.600 15.351 -1.762 1.00 2.81 N\nEND\n" } ], "options": [ { "label": "A", "value": "Pro70–Arg128" }, { "label": "B", "value": "Leu17–Asp48" }, { "label": "C", "value": "Thr43–Ile124" }, { "label": "D", "value": "Glu7–Gly71" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-1AON", "family": "scattering_q_design", "ability": "design", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the GroEL–GroES–(ADP)7 chaperonin complex, all 21 chains of PDB 1AON (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每残基一个点（Cα）；晶体结构 3.0 Å；不代表溶液中的构象柔性。", "inputs": [ { "name": "1AON-residue-points.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1AON-residue-points.xyz", "sha256": "d3587366c916dbd2e00b65dd08078d3c6fff2b4a27f88566b2a14d5961086d70", "chars": 197978 } ], "options": [ { "label": "A", "value": "0.207", "unit": "nm^-1" }, { "label": "B", "value": "0.265", "unit": "nm^-1" }, { "label": "C", "value": "0.288", "unit": "nm^-1" }, { "label": "D", "value": "0.296", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-1KX5", "family": "scattering_q_design", "ability": "design", "question": "The XYZ file lists one point per residue (protein Cα as C, DNA phosphorus as P) of the nucleosome core particle NCP147, PDB 1KX5 (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每残基一个点（蛋白 Cα、DNA P）；晶体结构 1.94 Å；组蛋白尾部位置取沉积模型。", "inputs": [ { "name": "1KX5-residue-points.xyz", "format": "xyz", "unit": "angstrom", "text": "1266\n1KX5 nucleosome core particle NCP147: one point per residue (protein CA as C, nucleic-acid P as P), deposited model, angstrom\nP 17.935 138.346 27.497\nP 12.194 138.674 23.960\nP 9.330 136.107 18.600\nP 9.076 132.205 13.158\nP 11.200 126.881 9.610\nP 13.677 120.623 11.069\nP 18.209 117.049 14.993\nP 17.951 113.954 20.920\nP 15.753 112.014 26.487\nP 10.559 109.373 29.505\nP 4.210 108.368 31.043\nP -0.372 105.022 27.943\nP -3.192 101.954 23.260\nP -3.527 97.844 17.906\nP -0.724 94.668 12.685\nP 3.843 90.660 11.284\nP 10.307 88.952 10.935\nP 13.793 86.969 16.563\nP 13.246 84.984 23.007\nP 10.039 80.600 26.758\nP 5.881 76.416 28.940\nP 3.810 69.356 27.548\nP 2.284 64.471 23.186\nP 5.545 60.444 19.592\nP 10.108 58.020 15.543\nP 15.564 57.619 12.510\nP 22.165 58.948 11.216\nP 26.763 63.131 14.504\nP 28.251 65.213 20.755\nP 30.327 62.765 26.471\nP 30.936 57.776 30.916\nP 32.329 51.887 33.053\nP 33.861 45.651 31.658\nP 39.546 42.861 28.655\nP 43.447 42.160 23.258\nP 48.132 44.862 19.258\nP 50.947 50.291 16.429\nP 53.192 56.302 16.900\nP 53.235 62.765 19.536\nP 56.548 64.975 24.811\nP 58.795 64.234 31.228\nP 63.954 61.488 34.367\nP 70.452 59.670 33.687\nP 75.855 59.208 29.902\nP 79.245 60.789 24.818\nP 80.342 62.623 18.390\nP 79.484 67.978 14.621\nP 75.640 73.682 13.426\nP 74.055 79.121 16.577\nP 74.191 83.259 21.870\nP 77.476 85.981 27.067\nP 83.139 88.371 28.911\nP 89.827 88.849 28.114\nP 94.583 90.589 23.712\nP 96.920 94.881 21.271\nP 96.756 96.475 14.286\nP 93.842 100.404 9.983\nP 88.424 102.415 7.040\nP 81.450 102.119 7.509\nP 77.085 105.172 11.513\nP 75.201 108.405 17.429\nP 76.357 114.010 20.618\nP 78.656 120.439 20.712\nP 80.189 125.771 17.282\nP 79.968 129.831 12.048\nP 76.796 131.709 6.735\nP 72.567 130.841 1.860\nP 68.935 126.404 -1.958\nP 63.227 123.325 -0.790\nP 58.581 121.112 3.466\nP 54.734 122.415 9.007\nP 50.881 127.528 10.949\nP 49.306 134.005 11.761\nP 46.776 138.935 8.220\nP 43.498 140.834 2.779\nP 40.540 140.162 -3.320\nP 37.044 136.824 -7.601\nP 35.805 131.129 -11.469\nP 33.170 125.398 -9.787\nP 33.743 120.311 -4.952\nP 28.994 118.938 -0.186\nP 24.643 120.987 4.826\nP 18.547 123.802 5.522\nP 12.713 125.087 2.515\nP 8.537 124.069 -2.259\nP 5.823 121.992 -8.051\nP 5.657 116.671 -11.802\nP 7.193 110.580 -13.184\nP 11.954 105.883 -12.556\nP 14.662 101.259 -8.624\nP 14.742 99.337 -1.972\nP 10.369 97.565 2.845\nP 4.681 94.855 4.393\nP 0.149 90.416 3.178\nP -1.553 85.219 -0.520\nP -1.788 81.453 -5.672\nP 1.147 77.199 -9.892\nP 5.764 75.656 -14.808\nP 12.052 74.040 -14.554\nP 18.493 76.064 -12.857\nP 21.730 74.203 -7.453\nP 21.821 72.729 -0.663\nP 20.465 67.009 2.725\nP 17.087 61.211 4.367\nP 17.911 54.809 2.579\nP 20.231 49.755 -1.349\nP 23.118 47.720 -7.011\nP 28.967 47.538 -9.683\nP 34.718 49.987 -12.343\nP 39.133 55.477 -11.797\nP 42.909 57.267 -6.379\nP 44.460 57.292 0.065\nP 44.643 53.275 5.833\nP 47.440 48.011 8.078\nP 52.589 43.965 6.890\nP 57.107 40.040 3.769\nP 61.688 40.786 -0.992\nP 65.447 43.810 -5.698\nP 66.611 49.335 -8.938\nP 66.729 56.060 -9.031\nP 67.122 61.788 -6.244\nP 67.216 66.162 -0.847\nP 70.970 66.784 4.818\nP 76.388 65.035 8.419\nP 82.500 64.542 8.158\nP 88.511 63.884 5.300\nP 92.098 65.513 -0.178\nP 93.123 68.992 -5.444\nP 91.307 72.323 -11.213\nP 86.548 76.222 -13.912\nP 82.748 81.387 -13.970\nP 78.709 86.450 -11.327\nP 79.759 91.216 -7.072\nP 82.788 93.799 -1.560\nP 88.449 97.586 -1.610\nP 93.318 100.860 -4.636\nP 96.915 103.472 -9.241\nP 96.664 106.634 -15.054\nP 92.426 109.787 -19.244\nP 86.258 109.894 -22.564\nP 80.264 112.279 -21.017\nP 75.173 113.389 -16.960\nP 73.159 116.302 -11.420\nP 74.015 121.040 -6.913\nP 76.052 127.427 -6.192\nP 80.445 132.642 -6.101\nP 81.440 128.440 -23.556\nP 86.794 128.127 -20.487\nP 89.110 124.979 -15.065\nP 89.296 123.670 -8.209\nP 86.311 119.601 -3.877\nP 82.653 113.729 -3.989\nP 77.772 110.009 -7.046\nP 77.124 105.656 -11.821\nP 79.002 102.047 -16.842\nP 83.459 99.033 -20.898\nP 88.961 95.575 -21.580\nP 93.830 92.970 -17.879\nP 96.393 89.955 -12.737\nP 96.121 86.642 -7.064\nP 93.517 85.541 -0.729\nP 88.113 83.468 1.987\nP 80.986 83.498 1.851\nP 77.456 79.891 -2.604\nP 77.347 75.823 -8.305\nP 79.899 70.978 -11.464\nP 82.745 65.046 -12.385\nP 83.963 59.375 -9.614\nP 84.531 55.180 -4.391\nP 81.823 52.679 0.934\nP 77.004 52.043 5.223\nP 71.013 52.391 7.686\nP 65.181 55.985 8.972\nP 61.406 59.416 4.584\nP 59.607 60.402 -1.690\nP 57.412 57.055 -6.733\nP 56.185 51.495 -10.328\nP 54.287 45.078 -10.744\nP 50.550 40.106 -7.939\nP 45.810 38.195 -3.862\nP 41.030 39.816 0.063\nP 37.311 44.136 3.800\nP 35.700 50.498 5.301\nP 34.258 56.377 3.338\nP 34.915 61.924 -0.775\nP 31.589 63.249 -6.360\nP 29.076 61.318 -12.598\nP 23.494 58.097 -14.815\nP 17.114 57.274 -13.359\nP 11.757 58.781 -9.607\nP 8.893 62.168 -4.865\nP 9.018 65.415 1.318\nP 9.973 71.978 2.309\nP 14.594 77.076 2.486\nP 16.751 81.426 -1.836\nP 17.204 84.153 -7.888\nP 14.015 85.921 -13.723\nP 8.365 88.767 -15.030\nP 2.225 90.974 -14.689\nP -1.928 94.445 -12.272\nP -3.486 99.349 -8.358\nP -2.890 103.255 -3.272\nP 0.758 106.690 0.766\nP 6.590 108.002 3.668\nP 13.461 106.527 3.087\nP 17.668 107.965 -1.948\nP 19.383 109.474 -8.374\nP 18.318 113.821 -13.129\nP 18.587 120.572 -14.119\nP 18.102 126.787 -12.179\nP 17.921 131.948 -7.951\nP 21.450 134.574 -3.039\nP 25.771 134.218 1.979\nP 29.192 130.331 6.598\nP 34.396 126.421 6.115\nP 38.511 122.557 2.550\nP 42.132 122.127 -3.401\nP 45.955 125.795 -7.296\nP 49.733 131.221 -8.143\nP 53.006 136.290 -5.798\nP 56.259 139.424 -1.039\nP 59.209 139.550 4.825\nP 62.078 137.013 9.955\nP 62.091 132.184 15.023\nP 63.843 125.864 14.990\nP 62.873 119.915 11.433\nP 67.398 116.865 7.003\nP 72.115 117.058 1.968\nP 78.482 118.805 0.865\nP 84.415 119.965 3.546\nP 88.299 119.613 9.057\nP 90.775 118.158 14.826\nP 89.370 114.444 20.318\nP 87.226 108.849 22.836\nP 81.249 105.033 23.234\nP 79.362 99.406 20.164\nP 78.744 96.593 13.773\nP 82.705 92.829 9.830\nP 88.059 89.051 9.236\nP 91.813 84.740 11.155\nP 93.441 80.651 15.436\nP 91.750 76.964 20.547\nP 89.961 75.479 26.964\nP 83.981 74.699 31.079\nP 77.516 74.424 30.683\nP 71.432 76.475 28.274\nP 67.982 73.961 23.446\nP 67.933 71.497 16.860\nP 69.162 65.163 14.886\nP 70.437 58.372 15.448\nP 69.272 53.106 19.031\nP 67.527 49.435 24.426\nP 63.137 49.294 29.571\nP 57.485 50.853 32.240\nP 51.862 54.393 33.555\nP 48.067 59.793 31.628\nP 44.766 60.672 25.656\nP 43.295 59.424 19.431\nP 41.796 54.668 14.938\nP 38.284 49.105 14.200\nP 33.365 45.581 16.132\nP 27.998 43.956 19.495\nP 23.307 46.250 23.849\nP 20.263 50.741 27.568\nP 19.737 57.356 29.920\nP 21.031 63.646 28.606\nP 21.462 68.553 24.595\nP 21.875 71.805 18.463\nP 18.364 71.482 12.639\nP 12.693 70.125 9.480\nP 6.214 70.247 9.752\nP 0.187 70.697 12.350\nP -3.069 74.578 16.557\nP -3.621 79.585 20.898\nP -1.353 83.621 25.802\nP 4.426 87.096 28.629\nP 9.123 91.511 27.521\nP 13.789 95.307 24.021\nP 13.504 99.112 18.720\nP 10.897 100.679 12.409\nP 5.998 105.188 11.095\nP 2.179 109.996 13.143\nP -1.582 113.567 17.008\nP -0.720 118.379 21.310\nP 3.011 121.415 26.361\nP 9.017 122.013 29.513\nP 15.760 122.112 28.225\nP 21.007 121.663 23.983\nP 23.682 123.030 18.115\nP 23.654 126.912 12.659\nP 22.367 133.131 10.351\nP 19.312 139.004 9.454\nC 106.912 133.801 -29.864\nC 109.230 133.643 -26.850\nC 109.524 131.074 -24.045\nC 108.946 133.453 -21.150\nC 105.457 134.098 -19.767\nC 105.430 130.611 -18.300\nC 109.020 129.421 -17.896\nC 106.945 127.390 -15.475\nC 109.583 124.661 -15.235\nC 108.552 121.287 -16.660\nC 106.963 119.496 -13.711\nC 106.647 119.961 -9.956\nC 103.588 120.999 -8.000\nC 105.766 122.349 -5.205\nC 104.923 125.951 -4.308\nC 108.041 126.995 -2.317\nC 109.881 126.619 -5.630\nC 113.558 126.590 -6.606\nC 114.986 128.245 -3.470\nC 114.696 127.139 0.165\nC 111.398 126.515 1.961\nC 109.456 123.278 1.472\nC 105.917 123.600 2.831\nC 102.787 121.646 1.905\nC 101.474 124.514 -0.221\nC 99.897 123.909 -3.628\nC 96.864 126.039 -4.507\nC 94.641 126.499 -1.457\nC 95.496 128.135 1.866\nC 99.091 127.670 3.103\nC 98.128 130.109 5.856\nC 95.572 129.565 8.626\nC 92.130 131.131 8.350\nC 89.923 131.293 5.264\nC 89.501 129.497 1.943\nC 87.644 131.466 -0.802\nC 84.260 129.756 -1.223\nC 84.907 126.021 -0.687\nC 82.715 123.557 -2.555\nC 79.203 122.811 -1.289\nC 76.405 120.741 -2.797\nC 72.951 122.276 -2.331\nC 70.605 120.956 0.405\nC 68.865 117.965 -1.147\nC 71.537 117.043 -3.674\nC 73.315 114.672 -1.311\nC 70.038 113.349 0.138\nC 69.068 112.375 -3.448\nC 72.482 110.780 -3.992\nC 71.957 108.686 -0.815\nC 68.469 107.582 -1.874\nC 69.969 106.328 -5.157\nC 72.892 104.630 -3.384\nC 70.712 102.796 -0.867\nC 67.972 101.805 -3.286\nC 70.611 100.112 -5.376\nC 72.122 98.053 -2.545\nC 70.691 95.364 -0.273\nC 73.010 95.448 2.744\nC 71.458 95.785 6.186\nC 71.488 99.422 7.325\nC 71.341 99.164 11.123\nC 74.610 98.104 12.851\nC 74.708 94.423 13.794\nC 75.824 94.565 17.440\nC 73.522 97.376 18.535\nC 70.644 95.486 16.893\nC 71.574 92.208 18.520\nC 71.601 93.958 21.905\nC 68.147 95.403 21.374\nC 66.746 92.001 20.408\nC 68.244 90.233 23.454\nC 66.960 92.966 25.756\nC 63.415 92.732 24.395\nC 63.413 88.917 24.570\nC 64.678 88.950 28.194\nC 61.334 90.592 29.065\nC 59.464 87.484 27.913\nC 61.866 84.737 28.987\nC 65.187 85.085 30.796\nC 68.400 83.300 29.918\nC 67.638 82.723 26.270\nC 70.239 82.058 23.632\nC 69.730 82.950 19.937\nC 70.883 81.181 16.814\nC 72.869 83.753 14.791\nC 70.390 83.341 11.900\nC 67.466 84.097 14.298\nC 68.916 87.505 14.950\nC 69.630 88.012 11.244\nC 66.059 86.980 10.332\nC 64.745 89.553 12.810\nC 67.001 92.244 11.363\nC 66.059 91.452 7.746\nC 62.360 91.566 8.728\nC 62.704 94.730 10.842\nC 64.578 96.647 8.186\nC 62.191 95.596 5.410\nC 59.303 96.685 7.648\nC 60.838 100.086 8.375\nC 61.838 100.791 4.810\nC 58.305 99.989 3.540\nC 56.846 102.124 6.346\nC 59.077 105.037 5.291\nC 57.784 104.691 1.725\nC 54.187 105.041 3.061\nC 55.200 107.839 5.458\nC 56.748 109.652 2.444\nC 53.496 109.377 0.474\nC 51.686 110.922 3.496\nC 54.140 113.863 3.646\nC 53.779 114.507 -0.061\nC 50.000 114.255 0.297\nC 50.230 117.204 2.683\nC 52.355 119.116 0.140\nC 55.547 118.610 2.145\nC 58.826 116.905 1.292\nC 59.826 116.476 4.925\nC 58.502 113.431 6.763\nC 57.112 114.073 10.218\nC 55.808 111.897 13.089\nC 52.215 112.641 12.030\nC 53.038 111.040 8.658\nC 54.307 107.864 10.302\nC 51.218 107.898 12.556\nC 48.809 108.339 9.668\nC 50.433 105.502 7.728\nC 50.297 103.136 10.703\nC 46.669 104.022 11.442\nC 45.598 103.317 7.841\nC 47.603 100.101 7.797\nC 45.667 98.972 10.855\nC 48.759 98.930 13.060\nC 47.546 101.783 15.260\nC 43.926 101.353 14.287\nC 90.043 119.832 32.931\nC 86.851 121.146 31.364\nC 88.330 122.502 28.142\nC 86.633 123.237 24.839\nC 82.956 123.245 23.950\nC 83.267 121.259 20.748\nC 86.443 121.052 18.696\nC 90.019 119.790 18.931\nC 91.584 119.459 22.378\nC 90.646 116.589 24.676\nC 87.762 115.831 27.017\nC 85.588 118.213 25.010\nC 82.034 117.292 24.012\nC 81.560 113.790 22.662\nC 83.770 111.754 24.977\nC 81.984 108.753 26.501\nC 83.649 105.417 27.229\nC 81.614 102.328 28.092\nC 79.717 99.750 26.098\nC 76.202 98.936 27.212\nC 75.398 96.706 30.149\nC 72.391 99.027 30.493\nC 72.716 102.147 28.312\nC 71.733 102.980 24.716\nC 70.228 99.779 23.310\nC 67.077 101.159 21.649\nC 69.084 104.371 21.685\nC 71.715 102.344 19.909\nC 69.632 102.384 16.724\nC 71.274 105.586 15.579\nC 69.997 108.654 13.805\nC 72.315 107.749 10.891\nC 70.984 104.202 10.571\nC 67.389 105.539 10.605\nC 68.294 108.119 7.963\nC 69.741 105.318 5.825\nC 66.564 103.243 6.209\nC 64.540 106.302 5.203\nC 66.762 106.862 2.133\nC 66.198 103.313 0.965\nC 62.506 104.147 1.525\nC 62.869 107.144 -0.854\nC 62.771 109.878 1.790\nC 64.606 113.155 0.982\nC 64.047 115.287 4.086\nC 63.544 114.240 7.687\nC 62.045 115.990 10.709\nC 64.152 116.017 13.852\nC 61.384 114.205 15.703\nC 61.350 111.229 13.304\nC 64.209 109.465 15.037\nC 62.519 108.932 18.366\nC 59.287 108.116 16.611\nC 61.044 105.440 14.561\nC 62.650 103.891 17.641\nC 59.228 103.610 19.259\nC 57.769 101.929 16.197\nC 60.723 99.590 15.830\nC 60.485 98.577 19.484\nC 56.767 97.705 19.054\nC 57.514 95.660 15.944\nC 60.248 93.671 17.717\nC 58.219 93.208 20.886\nC 55.439 91.727 18.749\nC 57.575 89.437 16.683\nC 59.878 88.376 19.545\nC 56.954 87.679 21.865\nC 55.597 85.095 19.413\nC 58.999 83.646 18.572\nC 59.705 83.102 22.273\nC 56.249 81.495 22.612\nC 57.302 78.967 19.978\nC 60.691 78.522 21.731\nC 59.046 77.735 25.061\nC 56.477 75.416 23.525\nC 59.378 73.434 22.098\nC 60.933 73.299 25.553\nC 64.034 75.017 24.109\nC 66.298 77.630 25.628\nC 67.522 78.825 22.229\nC 65.457 81.046 19.867\nC 65.846 79.574 16.393\nC 65.526 81.164 12.985\nC 62.427 78.960 12.456\nC 60.820 80.353 15.647\nC 61.312 83.799 14.092\nC 60.089 82.667 10.633\nC 56.914 81.187 12.165\nC 56.320 84.274 14.298\nC 56.740 86.530 11.242\nC 54.394 84.426 9.141\nC 51.547 84.507 11.660\nC 51.956 88.312 11.906\nC 51.456 88.525 8.119\nC 55.121 89.228 7.404\nC 56.332 86.013 5.728\nC 60.103 86.098 5.327\nC 61.946 83.978 2.750\nC 65.562 82.932 3.119\nC 65.723 81.448 6.592\nC 64.050 78.040 6.436\nC 67.153 75.878 6.261\nC 40.565 42.872 34.404\nC 39.740 40.282 31.762\nC 36.505 41.143 29.965\nC 34.098 38.821 31.764\nC 31.308 41.004 33.132\nC 30.887 44.254 35.064\nC 28.289 45.866 37.308\nC 27.490 49.196 38.916\nC 27.789 52.779 37.707\nC 29.711 55.415 39.632\nC 32.011 56.844 36.981\nC 29.074 58.499 35.247\nC 26.946 56.939 32.496\nC 24.884 60.101 32.775\nC 27.899 62.330 33.386\nC 29.043 64.360 30.397\nC 32.666 65.348 29.980\nC 31.335 68.908 30.166\nC 29.902 68.330 33.676\nC 33.113 66.533 34.556\nC 35.162 69.589 33.484\nC 32.727 72.058 35.107\nC 31.698 73.512 31.752\nC 28.593 74.723 29.962\nC 30.063 74.374 26.449\nC 30.053 70.811 24.975\nC 33.309 68.920 25.394\nC 32.060 65.987 23.342\nC 31.147 68.184 20.360\nC 34.385 70.139 20.514\nC 36.315 66.813 20.536\nC 34.412 65.602 17.473\nC 34.871 68.867 15.592\nC 38.640 68.808 16.345\nC 38.800 65.290 14.885\nC 36.610 66.164 11.881\nC 38.724 69.183 10.913\nC 41.987 67.406 10.115\nC 44.106 69.389 12.497\nC 46.302 66.447 13.569\nC 46.329 62.677 13.409\nC 45.493 62.526 17.123\nC 43.597 64.702 19.628\nC 44.290 64.204 23.316\nC 41.434 64.020 25.841\nC 42.348 67.329 27.454\nC 42.427 69.360 24.229\nC 38.655 69.631 23.718\nC 38.211 70.369 27.411\nC 40.675 73.235 27.316\nC 39.262 74.528 24.035\nC 35.610 74.357 25.208\nC 36.581 76.240 28.421\nC 38.264 78.988 26.324\nC 35.294 79.335 23.941\nC 32.943 79.474 26.906\nC 35.094 82.120 28.558\nC 35.210 84.355 25.453\nC 31.480 83.932 24.967\nC 30.886 85.065 28.565\nC 33.109 88.123 28.048\nC 31.354 89.314 24.915\nC 27.904 88.637 26.349\nC 28.740 90.468 29.581\nC 29.797 93.608 27.681\nC 26.974 93.258 25.106\nC 24.276 92.951 27.763\nC 25.780 96.096 29.286\nC 25.441 97.899 25.918\nC 21.802 96.751 25.627\nC 21.113 98.023 29.178\nC 22.865 101.349 28.391\nC 20.498 101.710 25.397\nC 17.492 100.775 27.564\nC 16.942 97.436 25.836\nC 16.564 93.978 27.306\nC 17.296 92.034 24.154\nC 20.824 91.904 22.733\nC 20.901 92.688 18.997\nC 23.925 92.912 16.590\nC 24.367 96.568 17.385\nC 25.065 95.762 21.069\nC 27.619 93.113 20.127\nC 29.389 95.660 17.879\nC 29.319 98.341 20.589\nC 30.709 95.750 23.084\nC 33.501 94.716 20.783\nC 34.597 98.047 19.427\nC 34.593 99.787 22.801\nC 36.771 97.012 24.288\nC 40.457 97.223 23.401\nC 41.169 93.499 23.485\nC 38.001 92.193 21.782\nC 38.440 94.913 19.101\nC 41.912 93.561 18.373\nC 40.784 89.913 18.408\nC 38.023 90.868 15.955\nC 40.028 93.478 14.030\nC 39.318 91.972 10.617\nC 35.792 90.841 11.326\nC 32.572 92.570 10.319\nC 29.522 92.128 12.533\nC 26.504 92.418 10.240\nC 23.992 95.135 11.229\nC 26.486 96.392 13.741\nC 26.979 99.917 12.443\nC 29.980 101.872 13.756\nC 30.897 103.719 16.963\nC 29.778 107.398 17.089\nC 32.933 109.339 16.332\nC 33.372 112.739 14.725\nC 36.893 114.078 14.180\nC 37.487 117.210 16.311\nC 38.436 119.500 13.477\nC 35.027 118.986 11.890\nC 33.022 120.487 14.766\nC 31.950 124.103 14.453\nC 33.281 126.979 16.588\nC 34.996 130.347 16.996\nC 31.307 131.239 16.870\nC 32.157 131.068 13.169\nC 32.495 134.789 12.488\nC 35.784 135.584 10.728\nC 38.201 137.771 12.701\nC 37.201 141.241 11.511\nC 33.456 140.571 11.446\nC 32.898 138.857 8.093\nC 32.947 135.356 6.589\nC 12.119 46.937 21.698\nC 14.616 47.078 18.833\nC 15.702 49.753 16.355\nC 18.851 48.591 14.558\nC 20.195 47.392 12.235\nC 19.094 48.857 8.896\nC 17.631 50.149 6.641\nC 15.661 53.350 7.289\nC 18.740 55.255 8.528\nC 17.667 58.648 7.254\nC 13.944 57.945 7.082\nC 10.914 60.245 7.057\nC 8.588 60.859 4.118\nC 8.637 58.044 1.571\nC 6.066 58.636 -1.175\nC 3.168 59.156 1.242\nC 1.634 56.598 3.632\nC 0.923 58.487 6.859\nC -1.069 57.579 9.973\nC -1.651 60.741 12.007\nC 0.087 64.102 12.441\nC 1.651 65.669 9.352\nC 5.383 66.127 9.920\nC 9.056 65.393 9.220\nC 9.442 65.928 5.459\nC 12.242 63.538 4.456\nC 14.497 64.362 7.397\nC 16.597 67.495 7.003\nC 20.262 66.882 7.771\nC 20.895 68.466 11.156\nC 22.689 71.803 11.269\nC 24.265 72.096 14.698\nC 25.074 75.380 16.452\nC 26.370 76.732 19.725\nC 23.118 78.567 20.371\nC 21.886 76.565 23.388\nC 25.273 76.955 25.059\nC 25.577 80.627 24.197\nC 22.081 80.987 25.708\nC 23.154 79.145 28.895\nC 26.095 81.487 29.355\nC 24.021 84.575 28.653\nC 21.642 83.615 31.509\nC 24.606 83.241 33.871\nC 25.874 86.685 33.176\nC 22.676 88.611 32.460\nC 19.738 86.601 33.876\nC 17.008 88.885 32.526\nC 18.556 89.702 29.153\nC 17.528 88.014 25.953\nC 19.245 87.853 22.530\nC 17.762 88.193 19.020\nC 18.251 85.435 16.459\nC 20.506 87.723 14.358\nC 22.709 88.407 17.393\nC 22.693 84.677 18.093\nC 23.831 84.053 14.469\nC 26.667 86.544 15.121\nC 27.615 84.634 18.353\nC 27.600 81.322 16.493\nC 29.998 82.772 13.866\nC 32.205 84.138 16.638\nC 32.492 80.804 18.417\nC 33.148 78.928 15.152\nC 35.735 81.524 14.020\nC 37.705 81.378 17.300\nC 37.453 77.582 17.343\nC 38.967 77.472 13.824\nC 41.648 80.066 14.632\nC 42.784 78.307 17.799\nC 42.612 74.826 16.222\nC 44.533 75.995 13.136\nC 47.248 77.584 15.283\nC 47.434 74.363 17.408\nC 47.665 72.264 14.214\nC 50.611 74.366 12.939\nC 52.257 74.208 16.355\nC 52.010 70.410 16.392\nC 53.393 70.125 12.831\nC 56.237 72.569 13.515\nC 57.243 70.298 16.390\nC 56.720 67.072 14.471\nC 53.984 65.909 16.843\nC 50.921 64.078 15.625\nC 48.821 64.816 18.705\nC 47.133 68.082 19.604\nC 47.047 68.167 23.390\nC 45.791 70.800 25.795\nC 49.347 72.077 25.690\nC 49.078 72.976 21.970\nC 45.682 74.556 22.673\nC 47.210 76.617 25.484\nC 50.081 77.875 23.356\nC 47.708 78.592 20.415\nC 45.611 80.631 22.874\nC 48.646 82.646 23.973\nC 49.571 83.314 20.345\nC 46.063 84.253 19.270\nC 44.548 86.206 22.138\nC 45.521 89.663 23.271\nC 46.980 90.157 26.759\nC 44.326 89.961 29.465\nC 42.030 87.782 27.413\nC 44.717 85.167 26.880\nC 45.539 85.308 30.601\nC 41.988 84.635 31.746\nC 41.404 82.114 28.918\nC 44.540 80.133 29.914\nC 43.381 80.166 33.575\nC 39.891 78.838 32.701\nC 41.296 76.244 30.290\nC 43.802 74.990 32.861\nC 41.225 74.918 35.607\nC 38.897 72.908 33.402\nC 41.503 70.291 32.434\nC 42.661 69.904 36.025\nC 39.021 69.355 37.150\nC 38.307 66.989 34.294\nC 41.322 64.850 35.202\nC 40.436 64.919 38.916\nC 37.435 62.703 38.242\nC 37.187 58.886 38.127\nC 21.763 182.961 27.355\nC 19.422 185.326 25.504\nC 17.498 186.310 28.646\nC 14.159 185.758 26.897\nC 11.954 182.646 26.915\nC 11.870 179.747 24.451\nC 13.185 176.539 26.059\nC 14.858 175.616 22.766\nC 18.589 175.312 23.511\nC 20.097 171.982 24.574\nC 17.532 169.336 25.607\nC 17.364 167.479 22.302\nC 17.059 170.888 20.683\nC 20.276 172.589 19.538\nC 21.269 169.935 17.013\nC 21.301 166.131 16.874\nC 23.046 163.613 19.127\nC 19.916 161.572 19.831\nC 17.682 159.619 17.413\nC 19.773 156.466 17.802\nC 20.020 152.765 16.996\nC 19.530 150.561 13.960\nC 16.463 151.126 11.784\nC 15.141 147.759 10.587\nC 15.588 143.971 10.525\nC 13.316 142.563 13.236\nC 10.662 140.311 11.708\nC 10.363 142.036 8.335\nC 9.323 145.687 8.598\nC 9.867 146.307 4.852\nC 11.325 149.815 4.990\nC 14.730 148.450 4.115\nC 17.424 147.508 6.595\nC 17.980 143.770 6.885\nC 17.232 141.763 3.725\nC 14.696 138.898 3.966\nC 14.147 135.907 6.291\nC 13.555 132.225 5.242\nC 15.342 129.923 7.748\nC 18.587 128.196 6.718\nC 21.031 126.113 8.732\nC 24.626 127.010 7.936\nC 26.717 124.880 5.522\nC 28.023 121.986 7.570\nC 25.384 122.008 10.296\nC 23.104 119.494 8.564\nC 26.106 117.446 7.403\nC 27.126 117.091 11.092\nC 23.534 116.249 11.964\nC 23.600 113.457 9.333\nC 26.942 112.049 10.650\nC 25.366 111.748 14.119\nC 22.248 110.213 12.696\nC 23.963 107.599 10.586\nC 26.599 106.700 13.154\nC 23.807 105.868 15.613\nC 21.950 103.604 13.203\nC 22.793 100.325 11.509\nC 20.446 100.056 8.542\nC 21.979 99.507 5.102\nC 22.464 102.782 3.228\nC 22.408 101.677 -0.410\nC 18.931 100.847 -1.795\nC 18.369 97.076 -1.918\nC 17.100 96.390 -5.423\nC 19.640 98.680 -7.150\nC 22.438 96.903 -5.209\nC 20.983 93.544 -6.172\nC 21.084 94.421 -9.897\nC 24.714 95.505 -9.646\nC 25.570 92.170 -8.002\nC 23.684 90.259 -10.682\nC 25.286 92.274 -13.501\nC 28.805 91.727 -12.229\nC 28.243 88.052 -11.516\nC 26.658 87.579 -14.906\nC 29.792 88.927 -16.532\nC 31.784 86.210 -14.747\nC 29.353 83.330 -15.311\nC 25.994 83.246 -17.072\nC 22.893 81.540 -15.671\nC 23.572 82.065 -11.953\nC 20.874 82.282 -9.313\nC 21.451 83.833 -5.828\nC 20.201 82.900 -2.407\nC 18.710 86.167 -1.111\nC 20.965 85.981 2.002\nC 24.011 85.775 -0.429\nC 23.054 89.164 -1.769\nC 22.452 90.591 1.728\nC 25.887 89.211 2.795\nC 27.538 90.988 -0.137\nC 25.691 94.205 0.702\nC 26.610 94.070 4.416\nC 30.274 93.451 3.523\nC 30.315 96.092 0.796\nC 28.868 98.777 2.989\nC 31.150 97.995 5.926\nC 34.092 98.114 3.494\nC 33.047 101.505 2.096\nC 32.277 103.051 5.449\nC 35.694 102.001 6.841\nC 37.390 103.300 3.690\nC 35.614 106.657 4.062\nC 36.928 106.808 7.635\nC 40.541 106.342 6.326\nC 39.901 108.770 3.437\nC 38.644 111.410 5.911\nC 41.878 111.005 7.943\nC 43.770 111.656 4.707\nC 41.772 114.830 3.863\nC 42.338 116.060 7.418\nC 46.024 115.263 7.182\nC 46.196 117.665 4.219\nC 44.386 120.380 6.223\nC 41.082 119.884 4.447\nC 37.628 118.847 5.627\nC 36.580 117.855 2.079\nC 37.420 114.355 0.871\nC 38.718 114.115 -2.679\nC 39.670 111.224 -5.030\nC 43.356 111.570 -4.034\nC 42.464 110.900 -0.395\nC 40.699 107.667 -1.374\nC 43.697 106.753 -3.555\nC 46.207 107.406 -0.761\nC 44.215 105.290 1.760\nC 43.899 102.386 -0.700\nC 47.595 102.577 -1.496\nC 48.646 102.539 2.193\nC 46.201 99.666 2.806\nC 47.941 97.685 0.071\nC 44.820 97.528 -2.092\nC 46.587 99.495 -4.801\nC 50.372 99.640 -4.420\nC 5.323 72.575 -10.772\nC 8.363 70.626 -11.930\nC 7.912 70.839 -15.695\nC 9.739 72.942 -18.272\nC 13.183 72.158 -19.672\nC 16.290 73.712 -18.155\nC 19.698 72.607 -19.369\nC 20.856 76.110 -20.258\nC 19.141 77.299 -17.095\nC 15.437 78.124 -17.257\nC 12.766 78.777 -19.862\nC 9.312 78.028 -21.240\nC 8.086 78.711 -24.763\nC 4.593 80.146 -24.702\nC 6.093 83.494 -23.724\nC 6.919 83.243 -20.027\nC 10.635 83.596 -19.270\nC 12.157 86.955 -18.326\nC 15.660 88.415 -17.947\nC 16.257 91.762 -19.612\nC 19.793 92.916 -20.326\nC 21.602 94.259 -17.285\nC 23.749 97.308 -17.865\nC 24.942 100.457 -16.085\nC 23.695 99.286 -12.685\nC 26.716 100.879 -10.962\nC 24.714 104.119 -11.389\nC 22.209 102.544 -9.003\nC 24.799 103.357 -6.340\nC 23.523 106.968 -6.081\nC 25.051 110.221 -4.894\nC 22.672 110.257 -1.855\nC 23.623 106.684 -0.989\nC 27.360 107.413 -1.181\nC 26.849 110.589 0.843\nC 25.097 108.462 3.517\nC 27.961 105.924 3.595\nC 30.475 108.794 3.860\nC 28.411 110.293 6.759\nC 28.463 106.996 8.696\nC 32.219 107.109 7.916\nC 32.292 110.538 9.639\nC 32.796 112.642 6.510\nC 31.432 116.159 6.589\nC 32.248 117.529 3.116\nC 32.614 115.700 -0.185\nC 34.170 116.748 -3.486\nC 32.088 116.272 -6.619\nC 34.464 113.704 -8.097\nC 34.093 111.396 -5.083\nC 30.962 109.721 -6.382\nC 32.399 108.214 -9.538\nC 35.586 107.322 -7.664\nC 33.525 105.455 -5.035\nC 31.572 103.564 -7.694\nC 34.881 102.480 -9.258\nC 36.216 101.265 -5.879\nC 32.994 99.413 -5.078\nC 33.003 97.747 -8.481\nC 36.499 96.413 -7.875\nC 35.524 95.281 -4.386\nC 32.431 93.475 -5.688\nC 34.188 91.937 -8.701\nC 36.789 90.433 -6.386\nC 34.431 88.930 -3.826\nC 31.928 87.731 -6.405\nC 34.728 86.171 -8.514\nC 35.793 83.996 -5.555\nC 32.199 83.275 -4.456\nC 31.292 82.032 -7.904\nC 34.468 79.943 -8.016\nC 33.256 78.223 -4.815\nC 29.767 77.845 -6.384\nC 31.127 76.252 -9.579\nC 33.509 73.956 -7.709\nC 30.518 72.620 -5.811\nC 28.702 72.079 -9.124\nC 25.915 74.422 -8.108\nC 24.161 77.062 -10.201\nC 23.089 79.098 -7.137\nC 25.476 81.339 -5.192\nC 24.947 80.679 -1.496\nC 25.473 82.958 1.454\nC 28.191 80.462 2.415\nC 29.993 80.931 -0.930\nC 30.088 84.692 -0.138\nC 31.191 84.166 3.499\nC 34.084 81.908 2.415\nC 35.066 84.318 -0.325\nC 35.036 87.181 2.158\nC 37.079 85.208 4.635\nC 39.753 84.324 2.122\nC 40.134 87.972 1.273\nC 40.549 88.848 4.929\nC 37.047 90.423 5.231\nC 35.489 87.891 7.654\nC 31.767 88.400 8.014\nC 29.661 87.192 10.929\nC 25.905 86.768 10.759\nC 25.462 84.678 7.636\nC 26.499 81.214 8.619\nC 29.801 79.436 9.015\nC 55.406 35.422 -23.442\nC 52.481 35.056 -21.060\nC 52.905 35.388 -17.299\nC 49.923 37.621 -16.581\nC 49.139 40.971 -14.957\nC 52.723 42.022 -15.756\nC 53.445 41.746 -12.042\nC 56.786 40.081 -12.673\nC 59.938 41.217 -14.480\nC 61.334 44.711 -13.890\nC 59.757 44.480 -10.435\nC 62.023 47.426 -9.621\nC 61.002 51.087 -9.445\nC 60.361 51.185 -13.182\nC 59.523 54.832 -13.784\nC 59.153 57.508 -11.123\nC 55.785 59.229 -11.012\nC 57.511 62.493 -11.888\nC 58.944 60.918 -15.035\nC 55.525 59.577 -16.014\nC 54.065 63.061 -15.496\nC 56.850 64.632 -17.523\nC 57.958 66.593 -14.468\nC 61.195 67.560 -12.798\nC 59.497 68.197 -9.434\nC 59.098 65.137 -7.101\nC 55.562 63.845 -7.329\nC 56.078 61.204 -4.633\nC 57.463 63.717 -2.168\nC 54.530 66.060 -2.925\nC 52.164 63.131 -2.335\nC 53.821 62.361 0.990\nC 53.799 65.995 2.080\nC 50.090 66.328 1.285\nC 49.398 63.219 3.345\nC 51.502 64.308 6.329\nC 50.161 67.835 6.194\nC 46.716 66.822 7.470\nC 44.993 68.619 4.642\nC 42.449 65.837 4.203\nC 41.698 62.229 5.163\nC 42.591 61.050 1.669\nC 44.681 62.361 -1.229\nC 43.840 61.308 -4.784\nC 46.623 60.142 -7.104\nC 46.355 63.026 -9.549\nC 46.524 65.722 -6.822\nC 50.285 65.523 -6.190\nC 50.903 65.442 -9.947\nC 48.798 68.543 -10.616\nC 50.387 70.320 -7.649\nC 53.955 69.310 -8.482\nC 53.388 70.686 -11.980\nC 52.143 74.005 -10.617\nC 55.085 74.300 -8.226\nC 57.529 73.540 -11.057\nC 55.821 76.043 -13.384\nC 55.964 78.838 -10.814\nC 59.587 78.086 -10.061\nC 60.368 78.276 -13.787\nC 58.550 81.608 -14.125\nC 60.532 83.229 -11.334\nC 63.868 81.682 -12.323\nC 63.339 82.843 -15.913\nC 62.748 86.401 -14.714\nC 65.519 86.402 -12.085\nC 67.933 84.981 -14.648\nC 66.978 87.826 -16.998\nC 67.632 90.246 -14.136\nC 71.047 88.733 -13.394\nC 71.820 89.039 -17.092\nC 70.751 92.725 -17.140\nC 73.075 93.368 -14.221\nC 76.036 91.720 -15.963\nC 75.953 88.614 -13.767\nC 75.673 84.894 -14.457\nC 74.717 83.880 -10.911\nC 71.239 84.638 -9.522\nC 71.390 86.199 -6.022\nC 68.480 87.388 -3.791\nC 68.592 90.842 -5.419\nC 67.730 89.307 -8.796\nC 64.792 87.389 -7.343\nC 63.519 90.585 -5.759\nC 63.948 92.548 -8.994\nC 62.143 89.784 -10.907\nC 59.177 89.595 -8.541\nC 58.702 93.270 -7.927\nC 58.885 94.242 -11.609\nC 56.310 91.571 -12.422\nC 52.752 92.663 -11.664\nC 51.415 89.152 -10.990\nC 54.392 87.748 -9.054\nC 54.444 90.929 -7.062\nC 50.800 90.373 -6.096\nC 51.264 86.685 -5.307\nC 54.235 87.642 -3.075\nC 52.612 90.871 -1.901\nC 53.029 89.954 1.744\nC 56.407 88.243 1.406\nC 59.889 89.621 2.228\nC 62.816 88.350 0.178\nC 65.845 88.613 2.476\nC 68.779 90.636 1.049\nC 66.454 91.696 -1.730\nC 66.558 95.464 -1.317\nC 63.883 97.603 -3.048\nC 63.231 98.845 -6.596\nC 64.824 102.176 -7.526\nC 61.990 104.699 -7.188\nC 62.120 108.398 -6.301\nC 58.866 110.343 -6.059\nC 58.876 112.952 -8.856\nC 58.198 115.891 -6.542\nC 61.506 115.221 -4.815\nC 63.618 115.643 -7.976\nC 65.699 118.830 -8.461\nC 64.079 122.155 -9.442\nC 60.978 122.617 -7.260\nC 58.971 119.689 -8.620\nC 59.434 118.253 -12.100\nC 59.945 114.529 -12.740\nC 61.700 115.081 -16.070\nC 64.143 112.307 -16.980\nC 64.051 110.472 -20.309\nC 66.560 107.680 -19.713\nC 64.416 105.210 -17.772\nC 61.381 107.489 -17.525\nC 101.384 41.308 27.496\nC 100.254 43.716 24.777\nC 102.259 45.306 21.964\nC 99.984 48.318 21.481\nC 98.049 47.087 18.401\nC 96.993 50.712 17.918\nC 98.718 54.049 18.700\nC 97.280 56.974 20.664\nC 96.073 59.397 17.991\nC 92.345 59.024 18.554\nC 90.266 55.915 19.206\nC 90.787 52.172 18.772\nC 88.654 49.550 17.026\nC 85.702 47.911 18.777\nC 85.929 44.227 17.842\nC 83.968 44.266 14.579\nC 82.818 47.128 12.355\nC 79.407 48.222 11.073\nC 78.205 47.906 7.473\nC 75.275 50.235 8.160\nC 73.774 52.303 11.003\nC 76.771 53.558 12.997\nC 78.431 53.982 9.614\nC 77.108 57.521 9.214\nC 73.346 57.797 9.859\nC 73.292 59.346 13.340\nC 73.392 63.124 12.863\nC 71.902 62.174 9.526\nC 68.425 63.383 10.471\nC 67.429 63.969 6.853\nC 66.485 67.572 6.147\nC 64.966 67.631 2.659\nC 64.417 70.626 0.382\nC 63.535 71.480 -3.199\nC 67.048 72.687 -3.966\nC 68.014 69.914 -6.419\nC 64.721 70.207 -8.268\nC 64.866 74.034 -8.402\nC 68.388 73.569 -9.785\nC 67.125 71.276 -12.555\nC 64.500 73.809 -13.611\nC 67.041 76.615 -13.677\nC 69.039 74.555 -16.177\nC 66.047 74.141 -18.461\nC 65.332 77.891 -18.483\nC 68.882 79.314 -18.165\nC 71.513 76.626 -18.973\nC 74.429 78.951 -18.258\nC 73.142 80.589 -15.082\nC 73.943 79.594 -11.543\nC 72.257 80.472 -8.244\nC 73.796 81.382 -4.927\nC 73.020 79.429 -1.760\nC 71.142 82.372 -0.228\nC 69.096 82.641 -3.437\nC 68.400 78.924 -3.436\nC 67.122 79.184 0.156\nC 64.746 81.965 -0.988\nC 63.537 79.552 -3.692\nC 63.098 76.710 -1.208\nC 61.013 79.066 1.018\nC 59.015 80.074 -2.075\nC 58.089 76.572 -3.110\nC 57.255 75.624 0.494\nC 55.076 78.723 0.849\nC 53.088 78.132 -2.327\nC 52.694 74.455 -1.492\nC 51.204 75.383 1.903\nC 48.870 78.038 0.477\nC 47.606 75.802 -2.300\nC 47.260 72.764 -0.038\nC 45.570 74.847 2.655\nC 43.099 76.264 0.135\nC 42.465 72.746 -1.244\nC 41.887 71.514 2.282\nC 39.251 74.168 3.072\nC 37.559 73.582 -0.286\nC 37.140 69.861 0.407\nC 35.980 70.534 3.965\nC 33.447 73.110 2.771\nC 32.049 70.518 0.388\nC 32.060 67.715 2.953\nC 34.623 65.685 1.012\nC 37.353 63.727 2.715\nC 39.499 63.635 -0.429\nC 41.770 66.257 -1.999\nC 41.823 65.483 -5.706\nC 43.327 67.340 -8.674\nC 40.009 69.210 -8.965\nC 40.547 70.845 -5.519\nC 44.126 71.680 -6.443\nC 42.872 73.297 -9.643\nC 40.194 75.378 -7.935\nC 42.660 76.324 -5.158\nC 45.089 77.490 -7.852\nC 42.387 79.626 -9.483\nC 41.562 81.241 -6.116\nC 45.187 81.831 -5.111\nC 47.008 82.868 -8.240\nC 46.605 86.173 -10.168\nC 45.025 86.023 -13.630\nC 47.643 84.945 -16.169\nC 49.682 83.017 -13.641\nC 46.580 80.939 -12.837\nC 45.790 80.184 -16.499\nC 49.283 78.822 -17.187\nC 49.456 77.029 -13.840\nC 46.149 75.354 -14.673\nC 47.391 74.500 -18.192\nC 50.563 72.946 -16.764\nC 48.698 71.012 -14.086\nC 46.174 69.631 -16.540\nC 48.998 68.620 -18.885\nC 50.936 66.714 -16.234\nC 47.836 64.815 -15.108\nC 46.956 63.899 -18.707\nC 50.480 62.738 -19.533\nC 50.706 60.873 -16.213\nC 47.362 59.236 -16.981\nC 48.161 58.152 -20.541\nC 51.333 56.771 -18.961\nC 52.226 53.084 -18.567\n" } ], "options": [ { "label": "A", "value": "0.213", "unit": "nm^-1" }, { "label": "B", "value": "0.376", "unit": "nm^-1" }, { "label": "C", "value": "0.542", "unit": "nm^-1" }, { "label": "D", "value": "0.553", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-1A34", "family": "scattering_q_design", "ability": "design", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco mosaic virus capsid: the deposited copy of PDB 1A34 expanded with its 60 icosahedral operators (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：衣壳蛋白 Cα × 60 个沉积的二十面体操作；RNA 未包含。", "inputs": [ { "name": "1A34-capsid-CA.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1A34-capsid-CA.xyz", "sha256": "7b54ce07230e83764053971e3fb1d2f7280bc00b28b0d2af09cb6f23dab35ab0", "chars": 212598 } ], "options": [ { "label": "A", "value": "0.030", "unit": "nm^-1" }, { "label": "B", "value": "0.113", "unit": "nm^-1" }, { "label": "C", "value": "0.190", "unit": "nm^-1" }, { "label": "D", "value": "0.340", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-VX-SPACING-561", "family": "vortex_geometry", "ability": "perception", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the applied magnetic field (56.1 G = 5.61 mT) reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. What is the vortex lattice spacing (centre-to-centre distance between neighbouring vortices), in nm?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "inputs": [ { "name": "vortex-MgB2-561G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-561G), nanometres\nV 251.314102 -3380.618935\nV -1417.072625 -2938.096000\nV -766.472207 -2889.730579\nV -115.871790 -2841.365157\nV 534.728627 -2792.999735\nV 1185.329045 -2744.634314\nV 1835.929462 -2696.268892\nV -1784.258517 -2398.842222\nV -1133.658100 -2350.476800\nV -483.057683 -2302.111379\nV 167.542735 -2253.745957\nV 818.143152 -2205.380535\nV 1468.743570 -2157.015114\nV 2119.343987 -2108.649692\nV -2802.044827 -1907.953865\nV -2151.444410 -1859.588443\nV -1500.843992 -1811.223022\nV -850.243575 -1762.857600\nV -199.643158 -1714.492179\nV 450.957260 -1666.126757\nV 1101.557677 -1617.761335\nV 1752.158095 -1569.395914\nV 2402.758512 -1521.030492\nV 3053.358930 -1472.665071\nV -2518.630302 -1320.334665\nV -1868.029885 -1271.969243\nV -1217.429467 -1223.603822\nV -566.829050 -1175.238400\nV 83.771367 -1126.872978\nV 734.371785 -1078.507557\nV 1384.972202 -1030.142135\nV 2035.572620 -981.776714\nV 2686.173037 -933.411292\nV -2885.816195 -781.080886\nV -2235.215777 -732.715465\nV -1584.615360 -684.350043\nV -934.014942 -635.984622\nV -283.414525 -587.619200\nV 367.185892 -539.253778\nV 1017.786310 -490.888357\nV 1668.386727 -442.522935\nV 2318.987145 -394.157514\nV 2969.587562 -345.792092\nV -3253.002087 -241.827108\nV -2602.401670 -193.461686\nV -1951.801252 -145.096265\nV -1301.200835 -96.730843\nV -650.600417 -48.365422\nV 0.000000 -0.000000\nV 650.600417 48.365422\nV 1301.200835 96.730843\nV 1951.801252 145.096265\nV 2602.401670 193.461686\nV 3253.002087 241.827108\nV -2969.587562 345.792092\nV -2318.987145 394.157514\nV -1668.386727 442.522935\nV -1017.786310 490.888357\nV -367.185892 539.253778\nV 283.414525 587.619200\nV 934.014942 635.984622\nV 1584.615360 684.350043\nV 2235.215777 732.715465\nV 2885.816195 781.080886\nV -2686.173037 933.411292\nV -2035.572620 981.776714\nV -1384.972202 1030.142135\nV -734.371785 1078.507557\nV -83.771367 1126.872978\nV 566.829050 1175.238400\nV 1217.429467 1223.603822\nV 1868.029885 1271.969243\nV 2518.630302 1320.334665\nV -3053.358930 1472.665071\nV -2402.758512 1521.030492\nV -1752.158095 1569.395914\nV -1101.557677 1617.761335\nV -450.957260 1666.126757\nV 199.643158 1714.492179\nV 850.243575 1762.857600\nV 1500.843992 1811.223022\nV 2151.444410 1859.588443\nV 2802.044827 1907.953865\nV -2119.343987 2108.649692\nV -1468.743570 2157.015114\nV -818.143152 2205.380535\nV -167.542735 2253.745957\nV 483.057683 2302.111379\nV 1133.658100 2350.476800\nV 1784.258517 2398.842222\nV -1835.929462 2696.268892\nV -1185.329045 2744.634314\nV -534.728627 2792.999735\nV 115.871790 2841.365157\nV 766.472207 2889.730579\nV 1417.072625 2938.096000\nV -251.314102 3380.618935\n" } ], "options": [ { "label": "A", "value": "565.0", "unit": "nm" }, { "label": "B", "value": "607.1", "unit": "nm" }, { "label": "C", "value": "652.4", "unit": "nm" }, { "label": "D", "value": "1130.0", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-VX-DENSITY-1173", "family": "vortex_geometry", "ability": "perception", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the applied magnetic field (117.3 G = 11.73 mT) reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. How many vortices are there per square micrometre (areal vortex density)?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "inputs": [ { "name": "vortex-MgB2-1173G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-1173G), nanometres\nV -264.500251 -2329.397067\nV 900.314811 -2068.421965\nV 452.022136 -2017.518868\nV 3.729462 -1966.615771\nV -444.563213 -1915.712674\nV -892.855888 -1864.809577\nV -1341.148562 -1813.906480\nV 1168.544523 -1705.640669\nV 720.251849 -1654.737572\nV 271.959174 -1603.834475\nV -176.333501 -1552.931378\nV -624.626175 -1502.028281\nV -1072.918850 -1451.125184\nV -1521.211524 -1400.222087\nV 1885.066910 -1393.762470\nV 1436.774236 -1342.859373\nV 988.481561 -1291.956276\nV 540.188886 -1241.053179\nV 91.896212 -1190.150082\nV -356.396463 -1139.246985\nV -804.689137 -1088.343888\nV -1252.981812 -1037.440791\nV -1701.274486 -986.537694\nV 1705.003948 -980.078077\nV -2149.567161 -935.634597\nV 1256.711273 -929.174980\nV 808.418599 -878.271883\nV 360.125924 -827.368786\nV -88.166750 -776.465689\nV -536.459425 -725.562592\nV -984.752099 -674.659495\nV -1433.044774 -623.756398\nV 1973.233660 -617.296781\nV -1881.337449 -572.853301\nV 1524.940986 -566.393684\nV 1076.648311 -515.490587\nV 628.355637 -464.587490\nV 180.062962 -413.684393\nV -268.229712 -362.781296\nV -716.522387 -311.878199\nV -1164.815062 -260.975102\nV 2241.463373 -254.515485\nV -1613.107736 -210.072005\nV 1793.170698 -203.612388\nV -2061.400411 -159.168908\nV 1344.878024 -152.709291\nV 896.585349 -101.806194\nV 448.292675 -50.903097\nV -0.000000 0.000000\nV -448.292675 50.903097\nV -896.585349 101.806194\nV -1344.878024 152.709291\nV 2061.400411 159.168908\nV -1793.170698 203.612388\nV 1613.107736 210.072005\nV -2241.463373 254.515485\nV 1164.815062 260.975102\nV 716.522387 311.878199\nV 268.229712 362.781296\nV -180.062962 413.684393\nV -628.355637 464.587490\nV -1076.648311 515.490587\nV -1524.940986 566.393684\nV 1881.337449 572.853301\nV -1973.233660 617.296781\nV 1433.044774 623.756398\nV 984.752099 674.659495\nV 536.459425 725.562592\nV 88.166750 776.465689\nV -360.125924 827.368786\nV -808.418599 878.271883\nV -1256.711273 929.174980\nV 2149.567161 935.634597\nV -1705.003948 980.078077\nV 1701.274486 986.537694\nV 1252.981812 1037.440791\nV 804.689137 1088.343888\nV 356.396463 1139.246985\nV -91.896212 1190.150082\nV -540.188886 1241.053179\nV -988.481561 1291.956276\nV -1436.774236 1342.859373\nV -1885.066910 1393.762470\nV 1521.211524 1400.222087\nV 1072.918850 1451.125184\nV 624.626175 1502.028281\nV 176.333501 1552.931378\nV -271.959174 1603.834475\nV -720.251849 1654.737572\nV -1168.544523 1705.640669\nV 1341.148562 1813.906480\nV 892.855888 1864.809577\nV 444.563213 1915.712674\nV -3.729462 1966.615771\nV -452.022136 2017.518868\nV -900.314811 2068.421965\nV 264.500251 2329.397067\n" } ], "options": [ { "label": "A", "value": "2.836", "unit": "um^-2" }, { "label": "B", "value": "4.913", "unit": "um^-2" }, { "label": "C", "value": "5.673", "unit": "um^-2" }, { "label": "D", "value": "6.255", "unit": "um^-2" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-VX-SPACING-BSCCO", "family": "vortex_geometry", "ability": "perception", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the measured vortex lattice constant (0.855 μm) reported by Schaefermeier et al. (arXiv:2602.13060; BSCCO-2212, scanning NV magnetometry at 71 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. What is the vortex lattice spacing (centre-to-centre distance between neighbouring vortices), in nm?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "inputs": [ { "name": "vortex-BSCCO-855nm.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (BSCCO-855nm), nanometres\nV -1181.587552 -4282.700767\nV 1075.859074 -4137.408882\nV 251.652927 -3910.012251\nV -572.553220 -3682.615621\nV 1684.893406 -3537.323736\nV -1396.759367 -3455.218990\nV 860.687259 -3309.927105\nV -2220.965514 -3227.822360\nV 3118.133885 -3164.635220\nV 36.481112 -3082.530475\nV -3045.171661 -3000.425729\nV 2293.927738 -2937.238590\nV -787.725035 -2855.133844\nV 1469.721591 -2709.841959\nV -1611.931182 -2627.737214\nV 645.515444 -2482.445329\nV -2436.137328 -2400.340584\nV 2902.962070 -2337.153444\nV -178.690703 -2255.048699\nV -3260.343475 -2172.943953\nV 2078.755923 -2109.756814\nV -1002.896849 -2027.652068\nV 1254.549776 -1882.360183\nV -1827.102996 -1800.255438\nV 3511.996402 -1737.068298\nV 430.343629 -1654.963553\nV -2651.309143 -1572.858807\nV 2687.790255 -1509.671668\nV -393.862517 -1427.566922\nV -3475.515290 -1345.462177\nV 1863.584108 -1282.275037\nV -1218.068664 -1200.170292\nV 4121.030734 -1136.983152\nV -4299.721437 -1118.065546\nV 1039.377962 -1054.878407\nV -2042.274811 -972.773661\nV 3296.824587 -909.586522\nV 215.171815 -827.481776\nV -2866.480958 -745.377031\nV 2472.618440 -682.189891\nV -609.034332 -600.085146\nV -3690.687105 -517.980401\nV 1648.412294 -454.793261\nV -1433.240479 -372.688515\nV 3905.858919 -309.501376\nV 824.206147 -227.396630\nV -2257.446626 -145.291885\nV 3081.652773 -82.104745\nV 0.000000 0.000000\nV -3081.652773 82.104745\nV 2257.446626 145.291885\nV -824.206147 227.396630\nV -3905.858919 309.501376\nV 1433.240479 372.688515\nV -1648.412294 454.793261\nV 3690.687105 517.980401\nV 609.034332 600.085146\nV -2472.618440 682.189891\nV 2866.480958 745.377031\nV -215.171815 827.481776\nV -3296.824587 909.586522\nV 2042.274811 972.773661\nV -1039.377962 1054.878407\nV 4299.721437 1118.065546\nV -4121.030734 1136.983152\nV 1218.068664 1200.170292\nV -1863.584108 1282.275037\nV 3475.515290 1345.462177\nV 393.862517 1427.566922\nV -2687.790255 1509.671668\nV 2651.309143 1572.858807\nV -430.343629 1654.963553\nV -3511.996402 1737.068298\nV 1827.102996 1800.255438\nV -1254.549776 1882.360183\nV 1002.896849 2027.652068\nV -2078.755923 2109.756814\nV 3260.343475 2172.943953\nV 178.690703 2255.048699\nV -2902.962070 2337.153444\nV 2436.137328 2400.340584\nV -645.515444 2482.445329\nV 1611.931182 2627.737214\nV -1469.721591 2709.841959\nV 787.725035 2855.133844\nV -2293.927738 2937.238590\nV 3045.171661 3000.425729\nV -36.481112 3082.530475\nV -3118.133885 3164.635220\nV 2220.965514 3227.822360\nV -860.687259 3309.927105\nV 1396.759367 3455.218990\nV -1684.893406 3537.323736\nV 572.553220 3682.615621\nV -251.652927 3910.012251\nV -1075.859074 4137.408882\nV 1181.587552 4282.700767\n" } ], "options": [ { "label": "A", "value": "740.5", "unit": "nm" }, { "label": "B", "value": "855.0", "unit": "nm" }, { "label": "C", "value": "1480.9", "unit": "nm" }, { "label": "D", "value": "1710.0", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-VX-FIELD-BSCCO", "family": "vortex_inference", "ability": "inference", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the measured vortex lattice constant (0.855 μm) reported by Schaefermeier et al. (arXiv:2602.13060; BSCCO-2212, scanning NV magnetometry at 71 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. Each vortex carries one superconducting flux quantum Φ0 = h/(2e) = 2.0678 × 10⁻¹⁵ Wb. What is the magnetic induction B inside the superconductor that produces this lattice, in mT?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "inputs": [ { "name": "vortex-BSCCO-855nm.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (BSCCO-855nm), nanometres\nV -1181.587552 -4282.700767\nV 1075.859074 -4137.408882\nV 251.652927 -3910.012251\nV -572.553220 -3682.615621\nV 1684.893406 -3537.323736\nV -1396.759367 -3455.218990\nV 860.687259 -3309.927105\nV -2220.965514 -3227.822360\nV 3118.133885 -3164.635220\nV 36.481112 -3082.530475\nV -3045.171661 -3000.425729\nV 2293.927738 -2937.238590\nV -787.725035 -2855.133844\nV 1469.721591 -2709.841959\nV -1611.931182 -2627.737214\nV 645.515444 -2482.445329\nV -2436.137328 -2400.340584\nV 2902.962070 -2337.153444\nV -178.690703 -2255.048699\nV -3260.343475 -2172.943953\nV 2078.755923 -2109.756814\nV -1002.896849 -2027.652068\nV 1254.549776 -1882.360183\nV -1827.102996 -1800.255438\nV 3511.996402 -1737.068298\nV 430.343629 -1654.963553\nV -2651.309143 -1572.858807\nV 2687.790255 -1509.671668\nV -393.862517 -1427.566922\nV -3475.515290 -1345.462177\nV 1863.584108 -1282.275037\nV -1218.068664 -1200.170292\nV 4121.030734 -1136.983152\nV -4299.721437 -1118.065546\nV 1039.377962 -1054.878407\nV -2042.274811 -972.773661\nV 3296.824587 -909.586522\nV 215.171815 -827.481776\nV -2866.480958 -745.377031\nV 2472.618440 -682.189891\nV -609.034332 -600.085146\nV -3690.687105 -517.980401\nV 1648.412294 -454.793261\nV -1433.240479 -372.688515\nV 3905.858919 -309.501376\nV 824.206147 -227.396630\nV -2257.446626 -145.291885\nV 3081.652773 -82.104745\nV 0.000000 0.000000\nV -3081.652773 82.104745\nV 2257.446626 145.291885\nV -824.206147 227.396630\nV -3905.858919 309.501376\nV 1433.240479 372.688515\nV -1648.412294 454.793261\nV 3690.687105 517.980401\nV 609.034332 600.085146\nV -2472.618440 682.189891\nV 2866.480958 745.377031\nV -215.171815 827.481776\nV -3296.824587 909.586522\nV 2042.274811 972.773661\nV -1039.377962 1054.878407\nV 4299.721437 1118.065546\nV -4121.030734 1136.983152\nV 1218.068664 1200.170292\nV -1863.584108 1282.275037\nV 3475.515290 1345.462177\nV 393.862517 1427.566922\nV -2687.790255 1509.671668\nV 2651.309143 1572.858807\nV -430.343629 1654.963553\nV -3511.996402 1737.068298\nV 1827.102996 1800.255438\nV -1254.549776 1882.360183\nV 1002.896849 2027.652068\nV -2078.755923 2109.756814\nV 3260.343475 2172.943953\nV 178.690703 2255.048699\nV -2902.962070 2337.153444\nV 2436.137328 2400.340584\nV -645.515444 2482.445329\nV 1611.931182 2627.737214\nV -1469.721591 2709.841959\nV 787.725035 2855.133844\nV -2293.927738 2937.238590\nV 3045.171661 3000.425729\nV -36.481112 3082.530475\nV -3118.133885 3164.635220\nV 2220.965514 3227.822360\nV -860.687259 3309.927105\nV 1396.759367 3455.218990\nV -1684.893406 3537.323736\nV 572.553220 3682.615621\nV -251.652927 3910.012251\nV -1075.859074 4137.408882\nV 1181.587552 4282.700767\n" } ], "options": [ { "label": "A", "value": "1.633", "unit": "mT" }, { "label": "B", "value": "2.829", "unit": "mT" }, { "label": "C", "value": "3.266", "unit": "mT" }, { "label": "D", "value": "6.533", "unit": "mT" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-VX-FIELD-508", "family": "vortex_inference", "ability": "inference", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the applied magnetic field (50.8 G = 5.08 mT) reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. Each vortex carries one superconducting flux quantum Φ0 = h/(2e) = 2.0678 × 10⁻¹⁵ Wb. What is the magnetic induction B inside the superconductor that produces this lattice, in mT?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "inputs": [ { "name": "vortex-MgB2-508G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-508G), nanometres\nV 286.605652 -3415.917350\nV -1517.017635 -3223.250280\nV -333.709154 -3123.967170\nV 849.599327 -3024.684060\nV 2032.907808 -2925.400950\nV -954.023959 -2832.016990\nV 229.284522 -2732.733880\nV 1412.593002 -2633.450770\nV -1574.338765 -2540.066810\nV -391.030284 -2440.783700\nV 792.278197 -2341.500590\nV -2194.653571 -2248.116630\nV 1975.586678 -2242.217480\nV -1011.345090 -2148.833520\nV 171.963391 -2049.550410\nV -2814.968376 -1956.166450\nV 1355.271872 -1950.267300\nV -1631.659895 -1856.883340\nV 2538.580353 -1850.984190\nV -448.351414 -1757.600230\nV 734.957066 -1658.317120\nV -2251.974701 -1564.933160\nV 1918.265547 -1559.034010\nV -1068.666220 -1465.650050\nV 3101.574028 -1459.750900\nV 114.642261 -1366.366940\nV -2872.289507 -1272.982980\nV 1297.950742 -1267.083830\nV -1688.981026 -1173.699870\nV 2481.259223 -1167.800720\nV -505.672545 -1074.416760\nV 677.635936 -975.133650\nV -2309.295831 -881.749690\nV 1860.944417 -875.850540\nV -1125.987351 -782.466580\nV 3044.252898 -776.567430\nV 57.321130 -683.183470\nV -2929.610637 -589.799510\nV 1240.629611 -583.900360\nV -1746.302156 -490.516400\nV 2423.938092 -484.617250\nV -562.993675 -391.233290\nV -3549.925443 -297.849331\nV 620.314806 -291.950180\nV -2366.616962 -198.566220\nV 1803.623287 -192.667070\nV -1183.308481 -99.283110\nV 2986.931767 -93.383960\nV 0.000000 0.000000\nV -2986.931767 93.383960\nV 1183.308481 99.283110\nV -1803.623287 192.667070\nV 2366.616962 198.566220\nV -620.314806 291.950180\nV 3549.925443 297.849331\nV 562.993675 391.233290\nV -2423.938092 484.617250\nV 1746.302156 490.516400\nV -1240.629611 583.900360\nV 2929.610637 589.799510\nV -57.321130 683.183470\nV -3044.252898 776.567430\nV 1125.987351 782.466580\nV -1860.944417 875.850540\nV 2309.295831 881.749690\nV -677.635936 975.133650\nV 505.672545 1074.416760\nV -2481.259223 1167.800720\nV 1688.981026 1173.699870\nV -1297.950742 1267.083830\nV 2872.289507 1272.982980\nV -114.642261 1366.366940\nV -3101.574028 1459.750900\nV 1068.666220 1465.650050\nV -1918.265547 1559.034010\nV 2251.974701 1564.933160\nV -734.957066 1658.317120\nV 448.351414 1757.600230\nV -2538.580353 1850.984190\nV 1631.659895 1856.883340\nV -1355.271872 1950.267300\nV 2814.968376 1956.166450\nV -171.963391 2049.550410\nV 1011.345090 2148.833520\nV -1975.586678 2242.217480\nV 2194.653571 2248.116630\nV -792.278197 2341.500590\nV 391.030284 2440.783700\nV 1574.338765 2540.066810\nV -1412.593002 2633.450770\nV -229.284522 2732.733880\nV 954.023959 2832.016990\nV -2032.907808 2925.400950\nV -849.599327 3024.684060\nV 333.709154 3123.967170\nV 1517.017635 3223.250280\nV -286.605652 3415.917350\n" } ], "options": [ { "label": "A", "value": "1.693", "unit": "mT" }, { "label": "B", "value": "2.540", "unit": "mT" }, { "label": "C", "value": "4.399", "unit": "mT" }, { "label": "D", "value": "5.080", "unit": "mT" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-VX-FLUX-1887", "family": "vortex_inference", "ability": "inference", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the applied magnetic field (188.7 G = 18.87 mT) reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. The magnetic induction inside the superconductor is B = 18.87 mT. How much magnetic flux does each vortex carry, in units of 10⁻¹⁵ Wb?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "inputs": [ { "name": "vortex-MgB2-1887G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-1887G), nanometres\nV -242.670614 -1761.960197\nV 697.137822 -1711.859527\nV 86.776906 -1627.795961\nV -523.584011 -1543.732394\nV 416.224425 -1493.631724\nV -1133.944927 -1459.668828\nV -194.136491 -1409.568158\nV 745.671945 -1359.467488\nV -804.497408 -1325.504591\nV 135.311028 -1275.403921\nV 1075.119465 -1225.303251\nV -475.049888 -1191.340355\nV 464.758548 -1141.239685\nV -1085.410804 -1107.276788\nV 1404.566984 -1091.139015\nV -145.602368 -1057.176118\nV 794.206068 -1007.075448\nV -755.963285 -973.112552\nV 183.845151 -923.011882\nV -1366.324201 -889.048985\nV 1123.653587 -872.911212\nV -426.515765 -838.948315\nV 513.292671 -788.847645\nV -1036.876682 -754.884749\nV 1453.101107 -738.746976\nV -97.068246 -704.784079\nV -1647.237598 -670.821182\nV 842.740191 -654.683409\nV -707.429162 -620.720512\nV 232.379274 -570.619842\nV -1317.790079 -536.656946\nV 1172.187710 -520.519173\nV -377.981642 -486.556276\nV 561.826794 -436.455606\nV -988.342559 -402.492709\nV 1501.635230 -386.354936\nV -48.534123 -352.392039\nV -1598.703475 -318.429143\nV 891.274313 -302.291370\nV -658.895039 -268.328473\nV 1831.082749 -252.190700\nV 280.913397 -218.227803\nV -1269.255956 -184.264906\nV 1220.721833 -168.127133\nV -329.447520 -134.164236\nV 610.360916 -84.063567\nV -939.808436 -50.100670\nV 1550.169353 -33.962897\nV 0.000000 -0.000000\nV -1550.169353 33.962897\nV 939.808436 50.100670\nV -610.360916 84.063567\nV 329.447520 134.164236\nV -1220.721833 168.127133\nV 1269.255956 184.264906\nV -280.913397 218.227803\nV -1831.082749 252.190700\nV 658.895039 268.328473\nV -891.274313 302.291370\nV 1598.703475 318.429143\nV 48.534123 352.392039\nV -1501.635230 386.354936\nV 988.342559 402.492709\nV -561.826794 436.455606\nV 377.981642 486.556276\nV -1172.187710 520.519173\nV 1317.790079 536.656946\nV -232.379274 570.619842\nV 707.429162 620.720512\nV -842.740191 654.683409\nV 1647.237598 670.821182\nV 97.068246 704.784079\nV -1453.101107 738.746976\nV 1036.876682 754.884749\nV -513.292671 788.847645\nV 426.515765 838.948315\nV -1123.653587 872.911212\nV 1366.324201 889.048985\nV -183.845151 923.011882\nV 755.963285 973.112552\nV -794.206068 1007.075448\nV 145.602368 1057.176118\nV -1404.566984 1091.139015\nV 1085.410804 1107.276788\nV -464.758548 1141.239685\nV 475.049888 1191.340355\nV -1075.119465 1225.303251\nV -135.311028 1275.403921\nV 804.497408 1325.504591\nV -745.671945 1359.467488\nV 194.136491 1409.568158\nV 1133.944927 1459.668828\nV -416.224425 1493.631724\nV 523.584011 1543.732394\nV -86.776906 1627.795961\nV -697.137822 1711.859527\nV 242.670614 1761.960197\n" } ], "options": [ { "label": "A", "value": "1.034", "unit": "1e-15 Wb" }, { "label": "B", "value": "2.068", "unit": "1e-15 Wb" }, { "label": "C", "value": "2.388", "unit": "1e-15 Wb" }, { "label": "D", "value": "4.136", "unit": "1e-15 Wb" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-VX-SANS-1173", "family": "vortex_inference", "ability": "inference", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the applied magnetic field (117.3 G = 11.73 mT) reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. In a small-angle neutron scattering experiment on this lattice, at what scattering vector q (q = 4π sinθ/λ) does the first-order Bragg peak of the vortex lattice appear, in μm⁻¹?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "inputs": [ { "name": "vortex-MgB2-1173G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-1173G), nanometres\nV -264.500251 -2329.397067\nV 900.314811 -2068.421965\nV 452.022136 -2017.518868\nV 3.729462 -1966.615771\nV -444.563213 -1915.712674\nV -892.855888 -1864.809577\nV -1341.148562 -1813.906480\nV 1168.544523 -1705.640669\nV 720.251849 -1654.737572\nV 271.959174 -1603.834475\nV -176.333501 -1552.931378\nV -624.626175 -1502.028281\nV -1072.918850 -1451.125184\nV -1521.211524 -1400.222087\nV 1885.066910 -1393.762470\nV 1436.774236 -1342.859373\nV 988.481561 -1291.956276\nV 540.188886 -1241.053179\nV 91.896212 -1190.150082\nV -356.396463 -1139.246985\nV -804.689137 -1088.343888\nV -1252.981812 -1037.440791\nV -1701.274486 -986.537694\nV 1705.003948 -980.078077\nV -2149.567161 -935.634597\nV 1256.711273 -929.174980\nV 808.418599 -878.271883\nV 360.125924 -827.368786\nV -88.166750 -776.465689\nV -536.459425 -725.562592\nV -984.752099 -674.659495\nV -1433.044774 -623.756398\nV 1973.233660 -617.296781\nV -1881.337449 -572.853301\nV 1524.940986 -566.393684\nV 1076.648311 -515.490587\nV 628.355637 -464.587490\nV 180.062962 -413.684393\nV -268.229712 -362.781296\nV -716.522387 -311.878199\nV -1164.815062 -260.975102\nV 2241.463373 -254.515485\nV -1613.107736 -210.072005\nV 1793.170698 -203.612388\nV -2061.400411 -159.168908\nV 1344.878024 -152.709291\nV 896.585349 -101.806194\nV 448.292675 -50.903097\nV -0.000000 0.000000\nV -448.292675 50.903097\nV -896.585349 101.806194\nV -1344.878024 152.709291\nV 2061.400411 159.168908\nV -1793.170698 203.612388\nV 1613.107736 210.072005\nV -2241.463373 254.515485\nV 1164.815062 260.975102\nV 716.522387 311.878199\nV 268.229712 362.781296\nV -180.062962 413.684393\nV -628.355637 464.587490\nV -1076.648311 515.490587\nV -1524.940986 566.393684\nV 1881.337449 572.853301\nV -1973.233660 617.296781\nV 1433.044774 623.756398\nV 984.752099 674.659495\nV 536.459425 725.562592\nV 88.166750 776.465689\nV -360.125924 827.368786\nV -808.418599 878.271883\nV -1256.711273 929.174980\nV 2149.567161 935.634597\nV -1705.003948 980.078077\nV 1701.274486 986.537694\nV 1252.981812 1037.440791\nV 804.689137 1088.343888\nV 356.396463 1139.246985\nV -91.896212 1190.150082\nV -540.188886 1241.053179\nV -988.481561 1291.956276\nV -1436.774236 1342.859373\nV -1885.066910 1393.762470\nV 1521.211524 1400.222087\nV 1072.918850 1451.125184\nV 624.626175 1502.028281\nV 176.333501 1552.931378\nV -271.959174 1603.834475\nV -720.251849 1654.737572\nV -1168.544523 1705.640669\nV 1341.148562 1813.906480\nV 892.855888 1864.809577\nV 444.563213 1915.712674\nV -3.729462 1966.615771\nV -452.022136 2017.518868\nV -900.314811 2068.421965\nV 264.500251 2329.397067\n" } ], "options": [ { "label": "A", "value": "2.56", "unit": "um^-1" }, { "label": "B", "value": "13.93", "unit": "um^-1" }, { "label": "C", "value": "16.08", "unit": "um^-1" }, { "label": "D", "value": "27.85", "unit": "um^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-VX-DES-SPACING", "family": "vortex_design", "ability": "design", "question": "The four files list the vortex centres (nm) in model images of the Abrikosov vortex lattice of an MgB2 crystal at four applied fields (files named by field). Model conditions: the only measured input is the applied magnetic field of each image reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. You must choose one applied field such that the vortex lattice spacing is closest to 450 nm. Which field should you choose?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "inputs": [ { "name": "vortex-MgB2-508G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-508G), nanometres\nV 286.605652 -3415.917350\nV -1517.017635 -3223.250280\nV -333.709154 -3123.967170\nV 849.599327 -3024.684060\nV 2032.907808 -2925.400950\nV -954.023959 -2832.016990\nV 229.284522 -2732.733880\nV 1412.593002 -2633.450770\nV -1574.338765 -2540.066810\nV -391.030284 -2440.783700\nV 792.278197 -2341.500590\nV -2194.653571 -2248.116630\nV 1975.586678 -2242.217480\nV -1011.345090 -2148.833520\nV 171.963391 -2049.550410\nV -2814.968376 -1956.166450\nV 1355.271872 -1950.267300\nV -1631.659895 -1856.883340\nV 2538.580353 -1850.984190\nV -448.351414 -1757.600230\nV 734.957066 -1658.317120\nV -2251.974701 -1564.933160\nV 1918.265547 -1559.034010\nV -1068.666220 -1465.650050\nV 3101.574028 -1459.750900\nV 114.642261 -1366.366940\nV -2872.289507 -1272.982980\nV 1297.950742 -1267.083830\nV -1688.981026 -1173.699870\nV 2481.259223 -1167.800720\nV -505.672545 -1074.416760\nV 677.635936 -975.133650\nV -2309.295831 -881.749690\nV 1860.944417 -875.850540\nV -1125.987351 -782.466580\nV 3044.252898 -776.567430\nV 57.321130 -683.183470\nV -2929.610637 -589.799510\nV 1240.629611 -583.900360\nV -1746.302156 -490.516400\nV 2423.938092 -484.617250\nV -562.993675 -391.233290\nV -3549.925443 -297.849331\nV 620.314806 -291.950180\nV -2366.616962 -198.566220\nV 1803.623287 -192.667070\nV -1183.308481 -99.283110\nV 2986.931767 -93.383960\nV 0.000000 0.000000\nV -2986.931767 93.383960\nV 1183.308481 99.283110\nV -1803.623287 192.667070\nV 2366.616962 198.566220\nV -620.314806 291.950180\nV 3549.925443 297.849331\nV 562.993675 391.233290\nV -2423.938092 484.617250\nV 1746.302156 490.516400\nV -1240.629611 583.900360\nV 2929.610637 589.799510\nV -57.321130 683.183470\nV -3044.252898 776.567430\nV 1125.987351 782.466580\nV -1860.944417 875.850540\nV 2309.295831 881.749690\nV -677.635936 975.133650\nV 505.672545 1074.416760\nV -2481.259223 1167.800720\nV 1688.981026 1173.699870\nV -1297.950742 1267.083830\nV 2872.289507 1272.982980\nV -114.642261 1366.366940\nV -3101.574028 1459.750900\nV 1068.666220 1465.650050\nV -1918.265547 1559.034010\nV 2251.974701 1564.933160\nV -734.957066 1658.317120\nV 448.351414 1757.600230\nV -2538.580353 1850.984190\nV 1631.659895 1856.883340\nV -1355.271872 1950.267300\nV 2814.968376 1956.166450\nV -171.963391 2049.550410\nV 1011.345090 2148.833520\nV -1975.586678 2242.217480\nV 2194.653571 2248.116630\nV -792.278197 2341.500590\nV 391.030284 2440.783700\nV 1574.338765 2540.066810\nV -1412.593002 2633.450770\nV -229.284522 2732.733880\nV 954.023959 2832.016990\nV -2032.907808 2925.400950\nV -849.599327 3024.684060\nV 333.709154 3123.967170\nV 1517.017635 3223.250280\nV -286.605652 3415.917350\n" }, { "name": "vortex-MgB2-561G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-561G), nanometres\nV 251.314102 -3380.618935\nV -1417.072625 -2938.096000\nV -766.472207 -2889.730579\nV -115.871790 -2841.365157\nV 534.728627 -2792.999735\nV 1185.329045 -2744.634314\nV 1835.929462 -2696.268892\nV -1784.258517 -2398.842222\nV -1133.658100 -2350.476800\nV -483.057683 -2302.111379\nV 167.542735 -2253.745957\nV 818.143152 -2205.380535\nV 1468.743570 -2157.015114\nV 2119.343987 -2108.649692\nV -2802.044827 -1907.953865\nV -2151.444410 -1859.588443\nV -1500.843992 -1811.223022\nV -850.243575 -1762.857600\nV -199.643158 -1714.492179\nV 450.957260 -1666.126757\nV 1101.557677 -1617.761335\nV 1752.158095 -1569.395914\nV 2402.758512 -1521.030492\nV 3053.358930 -1472.665071\nV -2518.630302 -1320.334665\nV -1868.029885 -1271.969243\nV -1217.429467 -1223.603822\nV -566.829050 -1175.238400\nV 83.771367 -1126.872978\nV 734.371785 -1078.507557\nV 1384.972202 -1030.142135\nV 2035.572620 -981.776714\nV 2686.173037 -933.411292\nV -2885.816195 -781.080886\nV -2235.215777 -732.715465\nV -1584.615360 -684.350043\nV -934.014942 -635.984622\nV -283.414525 -587.619200\nV 367.185892 -539.253778\nV 1017.786310 -490.888357\nV 1668.386727 -442.522935\nV 2318.987145 -394.157514\nV 2969.587562 -345.792092\nV -3253.002087 -241.827108\nV -2602.401670 -193.461686\nV -1951.801252 -145.096265\nV -1301.200835 -96.730843\nV -650.600417 -48.365422\nV 0.000000 -0.000000\nV 650.600417 48.365422\nV 1301.200835 96.730843\nV 1951.801252 145.096265\nV 2602.401670 193.461686\nV 3253.002087 241.827108\nV -2969.587562 345.792092\nV -2318.987145 394.157514\nV -1668.386727 442.522935\nV -1017.786310 490.888357\nV -367.185892 539.253778\nV 283.414525 587.619200\nV 934.014942 635.984622\nV 1584.615360 684.350043\nV 2235.215777 732.715465\nV 2885.816195 781.080886\nV -2686.173037 933.411292\nV -2035.572620 981.776714\nV -1384.972202 1030.142135\nV -734.371785 1078.507557\nV -83.771367 1126.872978\nV 566.829050 1175.238400\nV 1217.429467 1223.603822\nV 1868.029885 1271.969243\nV 2518.630302 1320.334665\nV -3053.358930 1472.665071\nV -2402.758512 1521.030492\nV -1752.158095 1569.395914\nV -1101.557677 1617.761335\nV -450.957260 1666.126757\nV 199.643158 1714.492179\nV 850.243575 1762.857600\nV 1500.843992 1811.223022\nV 2151.444410 1859.588443\nV 2802.044827 1907.953865\nV -2119.343987 2108.649692\nV -1468.743570 2157.015114\nV -818.143152 2205.380535\nV -167.542735 2253.745957\nV 483.057683 2302.111379\nV 1133.658100 2350.476800\nV 1784.258517 2398.842222\nV -1835.929462 2696.268892\nV -1185.329045 2744.634314\nV -534.728627 2792.999735\nV 115.871790 2841.365157\nV 766.472207 2889.730579\nV 1417.072625 2938.096000\nV -251.314102 3380.618935\n" }, { "name": "vortex-MgB2-1173G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-1173G), nanometres\nV -264.500251 -2329.397067\nV 900.314811 -2068.421965\nV 452.022136 -2017.518868\nV 3.729462 -1966.615771\nV -444.563213 -1915.712674\nV -892.855888 -1864.809577\nV -1341.148562 -1813.906480\nV 1168.544523 -1705.640669\nV 720.251849 -1654.737572\nV 271.959174 -1603.834475\nV -176.333501 -1552.931378\nV -624.626175 -1502.028281\nV -1072.918850 -1451.125184\nV -1521.211524 -1400.222087\nV 1885.066910 -1393.762470\nV 1436.774236 -1342.859373\nV 988.481561 -1291.956276\nV 540.188886 -1241.053179\nV 91.896212 -1190.150082\nV -356.396463 -1139.246985\nV -804.689137 -1088.343888\nV -1252.981812 -1037.440791\nV -1701.274486 -986.537694\nV 1705.003948 -980.078077\nV -2149.567161 -935.634597\nV 1256.711273 -929.174980\nV 808.418599 -878.271883\nV 360.125924 -827.368786\nV -88.166750 -776.465689\nV -536.459425 -725.562592\nV -984.752099 -674.659495\nV -1433.044774 -623.756398\nV 1973.233660 -617.296781\nV -1881.337449 -572.853301\nV 1524.940986 -566.393684\nV 1076.648311 -515.490587\nV 628.355637 -464.587490\nV 180.062962 -413.684393\nV -268.229712 -362.781296\nV -716.522387 -311.878199\nV -1164.815062 -260.975102\nV 2241.463373 -254.515485\nV -1613.107736 -210.072005\nV 1793.170698 -203.612388\nV -2061.400411 -159.168908\nV 1344.878024 -152.709291\nV 896.585349 -101.806194\nV 448.292675 -50.903097\nV -0.000000 0.000000\nV -448.292675 50.903097\nV -896.585349 101.806194\nV -1344.878024 152.709291\nV 2061.400411 159.168908\nV -1793.170698 203.612388\nV 1613.107736 210.072005\nV -2241.463373 254.515485\nV 1164.815062 260.975102\nV 716.522387 311.878199\nV 268.229712 362.781296\nV -180.062962 413.684393\nV -628.355637 464.587490\nV -1076.648311 515.490587\nV -1524.940986 566.393684\nV 1881.337449 572.853301\nV -1973.233660 617.296781\nV 1433.044774 623.756398\nV 984.752099 674.659495\nV 536.459425 725.562592\nV 88.166750 776.465689\nV -360.125924 827.368786\nV -808.418599 878.271883\nV -1256.711273 929.174980\nV 2149.567161 935.634597\nV -1705.003948 980.078077\nV 1701.274486 986.537694\nV 1252.981812 1037.440791\nV 804.689137 1088.343888\nV 356.396463 1139.246985\nV -91.896212 1190.150082\nV -540.188886 1241.053179\nV -988.481561 1291.956276\nV -1436.774236 1342.859373\nV -1885.066910 1393.762470\nV 1521.211524 1400.222087\nV 1072.918850 1451.125184\nV 624.626175 1502.028281\nV 176.333501 1552.931378\nV -271.959174 1603.834475\nV -720.251849 1654.737572\nV -1168.544523 1705.640669\nV 1341.148562 1813.906480\nV 892.855888 1864.809577\nV 444.563213 1915.712674\nV -3.729462 1966.615771\nV -452.022136 2017.518868\nV -900.314811 2068.421965\nV 264.500251 2329.397067\n" }, { "name": "vortex-MgB2-1887G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-1887G), nanometres\nV -242.670614 -1761.960197\nV 697.137822 -1711.859527\nV 86.776906 -1627.795961\nV -523.584011 -1543.732394\nV 416.224425 -1493.631724\nV -1133.944927 -1459.668828\nV -194.136491 -1409.568158\nV 745.671945 -1359.467488\nV -804.497408 -1325.504591\nV 135.311028 -1275.403921\nV 1075.119465 -1225.303251\nV -475.049888 -1191.340355\nV 464.758548 -1141.239685\nV -1085.410804 -1107.276788\nV 1404.566984 -1091.139015\nV -145.602368 -1057.176118\nV 794.206068 -1007.075448\nV -755.963285 -973.112552\nV 183.845151 -923.011882\nV -1366.324201 -889.048985\nV 1123.653587 -872.911212\nV -426.515765 -838.948315\nV 513.292671 -788.847645\nV -1036.876682 -754.884749\nV 1453.101107 -738.746976\nV -97.068246 -704.784079\nV -1647.237598 -670.821182\nV 842.740191 -654.683409\nV -707.429162 -620.720512\nV 232.379274 -570.619842\nV -1317.790079 -536.656946\nV 1172.187710 -520.519173\nV -377.981642 -486.556276\nV 561.826794 -436.455606\nV -988.342559 -402.492709\nV 1501.635230 -386.354936\nV -48.534123 -352.392039\nV -1598.703475 -318.429143\nV 891.274313 -302.291370\nV -658.895039 -268.328473\nV 1831.082749 -252.190700\nV 280.913397 -218.227803\nV -1269.255956 -184.264906\nV 1220.721833 -168.127133\nV -329.447520 -134.164236\nV 610.360916 -84.063567\nV -939.808436 -50.100670\nV 1550.169353 -33.962897\nV 0.000000 -0.000000\nV -1550.169353 33.962897\nV 939.808436 50.100670\nV -610.360916 84.063567\nV 329.447520 134.164236\nV -1220.721833 168.127133\nV 1269.255956 184.264906\nV -280.913397 218.227803\nV -1831.082749 252.190700\nV 658.895039 268.328473\nV -891.274313 302.291370\nV 1598.703475 318.429143\nV 48.534123 352.392039\nV -1501.635230 386.354936\nV 988.342559 402.492709\nV -561.826794 436.455606\nV 377.981642 486.556276\nV -1172.187710 520.519173\nV 1317.790079 536.656946\nV -232.379274 570.619842\nV 707.429162 620.720512\nV -842.740191 654.683409\nV 1647.237598 670.821182\nV 97.068246 704.784079\nV -1453.101107 738.746976\nV 1036.876682 754.884749\nV -513.292671 788.847645\nV 426.515765 838.948315\nV -1123.653587 872.911212\nV 1366.324201 889.048985\nV -183.845151 923.011882\nV 755.963285 973.112552\nV -794.206068 1007.075448\nV 145.602368 1057.176118\nV -1404.566984 1091.139015\nV 1085.410804 1107.276788\nV -464.758548 1141.239685\nV 475.049888 1191.340355\nV -1075.119465 1225.303251\nV -135.311028 1275.403921\nV 804.497408 1325.504591\nV -745.671945 1359.467488\nV 194.136491 1409.568158\nV 1133.944927 1459.668828\nV -416.224425 1493.631724\nV 523.584011 1543.732394\nV -86.776906 1627.795961\nV -697.137822 1711.859527\nV 242.670614 1761.960197\n" } ], "options": [ { "label": "A", "value": "188.7 G (18.87 mT) (vortex-MgB2-1887G.txt)" }, { "label": "B", "value": "50.8 G (5.08 mT) (vortex-MgB2-508G.txt)" }, { "label": "C", "value": "117.3 G (11.73 mT) (vortex-MgB2-1173G.txt)" }, { "label": "D", "value": "56.1 G (5.61 mT) (vortex-MgB2-561G.txt)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-VX-DES-SANS", "family": "vortex_design", "ability": "design", "question": "The four files list the vortex centres (nm) in model images of the Abrikosov vortex lattice of an MgB2 crystal at four applied fields (files named by field). Model conditions: the only measured input is the applied magnetic field of each image reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. You must choose one applied field such that the first-order small-angle-neutron-scattering Bragg peak of the vortex lattice (q = 4π sinθ/λ) is closest to 20 μm⁻¹. Which field should you choose?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "inputs": [ { "name": "vortex-MgB2-508G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-508G), nanometres\nV 286.605652 -3415.917350\nV -1517.017635 -3223.250280\nV -333.709154 -3123.967170\nV 849.599327 -3024.684060\nV 2032.907808 -2925.400950\nV -954.023959 -2832.016990\nV 229.284522 -2732.733880\nV 1412.593002 -2633.450770\nV -1574.338765 -2540.066810\nV -391.030284 -2440.783700\nV 792.278197 -2341.500590\nV -2194.653571 -2248.116630\nV 1975.586678 -2242.217480\nV -1011.345090 -2148.833520\nV 171.963391 -2049.550410\nV -2814.968376 -1956.166450\nV 1355.271872 -1950.267300\nV -1631.659895 -1856.883340\nV 2538.580353 -1850.984190\nV -448.351414 -1757.600230\nV 734.957066 -1658.317120\nV -2251.974701 -1564.933160\nV 1918.265547 -1559.034010\nV -1068.666220 -1465.650050\nV 3101.574028 -1459.750900\nV 114.642261 -1366.366940\nV -2872.289507 -1272.982980\nV 1297.950742 -1267.083830\nV -1688.981026 -1173.699870\nV 2481.259223 -1167.800720\nV -505.672545 -1074.416760\nV 677.635936 -975.133650\nV -2309.295831 -881.749690\nV 1860.944417 -875.850540\nV -1125.987351 -782.466580\nV 3044.252898 -776.567430\nV 57.321130 -683.183470\nV -2929.610637 -589.799510\nV 1240.629611 -583.900360\nV -1746.302156 -490.516400\nV 2423.938092 -484.617250\nV -562.993675 -391.233290\nV -3549.925443 -297.849331\nV 620.314806 -291.950180\nV -2366.616962 -198.566220\nV 1803.623287 -192.667070\nV -1183.308481 -99.283110\nV 2986.931767 -93.383960\nV 0.000000 0.000000\nV -2986.931767 93.383960\nV 1183.308481 99.283110\nV -1803.623287 192.667070\nV 2366.616962 198.566220\nV -620.314806 291.950180\nV 3549.925443 297.849331\nV 562.993675 391.233290\nV -2423.938092 484.617250\nV 1746.302156 490.516400\nV -1240.629611 583.900360\nV 2929.610637 589.799510\nV -57.321130 683.183470\nV -3044.252898 776.567430\nV 1125.987351 782.466580\nV -1860.944417 875.850540\nV 2309.295831 881.749690\nV -677.635936 975.133650\nV 505.672545 1074.416760\nV -2481.259223 1167.800720\nV 1688.981026 1173.699870\nV -1297.950742 1267.083830\nV 2872.289507 1272.982980\nV -114.642261 1366.366940\nV -3101.574028 1459.750900\nV 1068.666220 1465.650050\nV -1918.265547 1559.034010\nV 2251.974701 1564.933160\nV -734.957066 1658.317120\nV 448.351414 1757.600230\nV -2538.580353 1850.984190\nV 1631.659895 1856.883340\nV -1355.271872 1950.267300\nV 2814.968376 1956.166450\nV -171.963391 2049.550410\nV 1011.345090 2148.833520\nV -1975.586678 2242.217480\nV 2194.653571 2248.116630\nV -792.278197 2341.500590\nV 391.030284 2440.783700\nV 1574.338765 2540.066810\nV -1412.593002 2633.450770\nV -229.284522 2732.733880\nV 954.023959 2832.016990\nV -2032.907808 2925.400950\nV -849.599327 3024.684060\nV 333.709154 3123.967170\nV 1517.017635 3223.250280\nV -286.605652 3415.917350\n" }, { "name": "vortex-MgB2-561G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-561G), nanometres\nV 251.314102 -3380.618935\nV -1417.072625 -2938.096000\nV -766.472207 -2889.730579\nV -115.871790 -2841.365157\nV 534.728627 -2792.999735\nV 1185.329045 -2744.634314\nV 1835.929462 -2696.268892\nV -1784.258517 -2398.842222\nV -1133.658100 -2350.476800\nV -483.057683 -2302.111379\nV 167.542735 -2253.745957\nV 818.143152 -2205.380535\nV 1468.743570 -2157.015114\nV 2119.343987 -2108.649692\nV -2802.044827 -1907.953865\nV -2151.444410 -1859.588443\nV -1500.843992 -1811.223022\nV -850.243575 -1762.857600\nV -199.643158 -1714.492179\nV 450.957260 -1666.126757\nV 1101.557677 -1617.761335\nV 1752.158095 -1569.395914\nV 2402.758512 -1521.030492\nV 3053.358930 -1472.665071\nV -2518.630302 -1320.334665\nV -1868.029885 -1271.969243\nV -1217.429467 -1223.603822\nV -566.829050 -1175.238400\nV 83.771367 -1126.872978\nV 734.371785 -1078.507557\nV 1384.972202 -1030.142135\nV 2035.572620 -981.776714\nV 2686.173037 -933.411292\nV -2885.816195 -781.080886\nV -2235.215777 -732.715465\nV -1584.615360 -684.350043\nV -934.014942 -635.984622\nV -283.414525 -587.619200\nV 367.185892 -539.253778\nV 1017.786310 -490.888357\nV 1668.386727 -442.522935\nV 2318.987145 -394.157514\nV 2969.587562 -345.792092\nV -3253.002087 -241.827108\nV -2602.401670 -193.461686\nV -1951.801252 -145.096265\nV -1301.200835 -96.730843\nV -650.600417 -48.365422\nV 0.000000 -0.000000\nV 650.600417 48.365422\nV 1301.200835 96.730843\nV 1951.801252 145.096265\nV 2602.401670 193.461686\nV 3253.002087 241.827108\nV -2969.587562 345.792092\nV -2318.987145 394.157514\nV -1668.386727 442.522935\nV -1017.786310 490.888357\nV -367.185892 539.253778\nV 283.414525 587.619200\nV 934.014942 635.984622\nV 1584.615360 684.350043\nV 2235.215777 732.715465\nV 2885.816195 781.080886\nV -2686.173037 933.411292\nV -2035.572620 981.776714\nV -1384.972202 1030.142135\nV -734.371785 1078.507557\nV -83.771367 1126.872978\nV 566.829050 1175.238400\nV 1217.429467 1223.603822\nV 1868.029885 1271.969243\nV 2518.630302 1320.334665\nV -3053.358930 1472.665071\nV -2402.758512 1521.030492\nV -1752.158095 1569.395914\nV -1101.557677 1617.761335\nV -450.957260 1666.126757\nV 199.643158 1714.492179\nV 850.243575 1762.857600\nV 1500.843992 1811.223022\nV 2151.444410 1859.588443\nV 2802.044827 1907.953865\nV -2119.343987 2108.649692\nV -1468.743570 2157.015114\nV -818.143152 2205.380535\nV -167.542735 2253.745957\nV 483.057683 2302.111379\nV 1133.658100 2350.476800\nV 1784.258517 2398.842222\nV -1835.929462 2696.268892\nV -1185.329045 2744.634314\nV -534.728627 2792.999735\nV 115.871790 2841.365157\nV 766.472207 2889.730579\nV 1417.072625 2938.096000\nV -251.314102 3380.618935\n" }, { "name": "vortex-MgB2-1173G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-1173G), nanometres\nV -264.500251 -2329.397067\nV 900.314811 -2068.421965\nV 452.022136 -2017.518868\nV 3.729462 -1966.615771\nV -444.563213 -1915.712674\nV -892.855888 -1864.809577\nV -1341.148562 -1813.906480\nV 1168.544523 -1705.640669\nV 720.251849 -1654.737572\nV 271.959174 -1603.834475\nV -176.333501 -1552.931378\nV -624.626175 -1502.028281\nV -1072.918850 -1451.125184\nV -1521.211524 -1400.222087\nV 1885.066910 -1393.762470\nV 1436.774236 -1342.859373\nV 988.481561 -1291.956276\nV 540.188886 -1241.053179\nV 91.896212 -1190.150082\nV -356.396463 -1139.246985\nV -804.689137 -1088.343888\nV -1252.981812 -1037.440791\nV -1701.274486 -986.537694\nV 1705.003948 -980.078077\nV -2149.567161 -935.634597\nV 1256.711273 -929.174980\nV 808.418599 -878.271883\nV 360.125924 -827.368786\nV -88.166750 -776.465689\nV -536.459425 -725.562592\nV -984.752099 -674.659495\nV -1433.044774 -623.756398\nV 1973.233660 -617.296781\nV -1881.337449 -572.853301\nV 1524.940986 -566.393684\nV 1076.648311 -515.490587\nV 628.355637 -464.587490\nV 180.062962 -413.684393\nV -268.229712 -362.781296\nV -716.522387 -311.878199\nV -1164.815062 -260.975102\nV 2241.463373 -254.515485\nV -1613.107736 -210.072005\nV 1793.170698 -203.612388\nV -2061.400411 -159.168908\nV 1344.878024 -152.709291\nV 896.585349 -101.806194\nV 448.292675 -50.903097\nV -0.000000 0.000000\nV -448.292675 50.903097\nV -896.585349 101.806194\nV -1344.878024 152.709291\nV 2061.400411 159.168908\nV -1793.170698 203.612388\nV 1613.107736 210.072005\nV -2241.463373 254.515485\nV 1164.815062 260.975102\nV 716.522387 311.878199\nV 268.229712 362.781296\nV -180.062962 413.684393\nV -628.355637 464.587490\nV -1076.648311 515.490587\nV -1524.940986 566.393684\nV 1881.337449 572.853301\nV -1973.233660 617.296781\nV 1433.044774 623.756398\nV 984.752099 674.659495\nV 536.459425 725.562592\nV 88.166750 776.465689\nV -360.125924 827.368786\nV -808.418599 878.271883\nV -1256.711273 929.174980\nV 2149.567161 935.634597\nV -1705.003948 980.078077\nV 1701.274486 986.537694\nV 1252.981812 1037.440791\nV 804.689137 1088.343888\nV 356.396463 1139.246985\nV -91.896212 1190.150082\nV -540.188886 1241.053179\nV -988.481561 1291.956276\nV -1436.774236 1342.859373\nV -1885.066910 1393.762470\nV 1521.211524 1400.222087\nV 1072.918850 1451.125184\nV 624.626175 1502.028281\nV 176.333501 1552.931378\nV -271.959174 1603.834475\nV -720.251849 1654.737572\nV -1168.544523 1705.640669\nV 1341.148562 1813.906480\nV 892.855888 1864.809577\nV 444.563213 1915.712674\nV -3.729462 1966.615771\nV -452.022136 2017.518868\nV -900.314811 2068.421965\nV 264.500251 2329.397067\n" }, { "name": "vortex-MgB2-1887G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-1887G), nanometres\nV -242.670614 -1761.960197\nV 697.137822 -1711.859527\nV 86.776906 -1627.795961\nV -523.584011 -1543.732394\nV 416.224425 -1493.631724\nV -1133.944927 -1459.668828\nV -194.136491 -1409.568158\nV 745.671945 -1359.467488\nV -804.497408 -1325.504591\nV 135.311028 -1275.403921\nV 1075.119465 -1225.303251\nV -475.049888 -1191.340355\nV 464.758548 -1141.239685\nV -1085.410804 -1107.276788\nV 1404.566984 -1091.139015\nV -145.602368 -1057.176118\nV 794.206068 -1007.075448\nV -755.963285 -973.112552\nV 183.845151 -923.011882\nV -1366.324201 -889.048985\nV 1123.653587 -872.911212\nV -426.515765 -838.948315\nV 513.292671 -788.847645\nV -1036.876682 -754.884749\nV 1453.101107 -738.746976\nV -97.068246 -704.784079\nV -1647.237598 -670.821182\nV 842.740191 -654.683409\nV -707.429162 -620.720512\nV 232.379274 -570.619842\nV -1317.790079 -536.656946\nV 1172.187710 -520.519173\nV -377.981642 -486.556276\nV 561.826794 -436.455606\nV -988.342559 -402.492709\nV 1501.635230 -386.354936\nV -48.534123 -352.392039\nV -1598.703475 -318.429143\nV 891.274313 -302.291370\nV -658.895039 -268.328473\nV 1831.082749 -252.190700\nV 280.913397 -218.227803\nV -1269.255956 -184.264906\nV 1220.721833 -168.127133\nV -329.447520 -134.164236\nV 610.360916 -84.063567\nV -939.808436 -50.100670\nV 1550.169353 -33.962897\nV 0.000000 -0.000000\nV -1550.169353 33.962897\nV 939.808436 50.100670\nV -610.360916 84.063567\nV 329.447520 134.164236\nV -1220.721833 168.127133\nV 1269.255956 184.264906\nV -280.913397 218.227803\nV -1831.082749 252.190700\nV 658.895039 268.328473\nV -891.274313 302.291370\nV 1598.703475 318.429143\nV 48.534123 352.392039\nV -1501.635230 386.354936\nV 988.342559 402.492709\nV -561.826794 436.455606\nV 377.981642 486.556276\nV -1172.187710 520.519173\nV 1317.790079 536.656946\nV -232.379274 570.619842\nV 707.429162 620.720512\nV -842.740191 654.683409\nV 1647.237598 670.821182\nV 97.068246 704.784079\nV -1453.101107 738.746976\nV 1036.876682 754.884749\nV -513.292671 788.847645\nV 426.515765 838.948315\nV -1123.653587 872.911212\nV 1366.324201 889.048985\nV -183.845151 923.011882\nV 755.963285 973.112552\nV -794.206068 1007.075448\nV 145.602368 1057.176118\nV -1404.566984 1091.139015\nV 1085.410804 1107.276788\nV -464.758548 1141.239685\nV 475.049888 1191.340355\nV -1075.119465 1225.303251\nV -135.311028 1275.403921\nV 804.497408 1325.504591\nV -745.671945 1359.467488\nV 194.136491 1409.568158\nV 1133.944927 1459.668828\nV -416.224425 1493.631724\nV 523.584011 1543.732394\nV -86.776906 1627.795961\nV -697.137822 1711.859527\nV 242.670614 1761.960197\n" } ], "options": [ { "label": "A", "value": "50.8 G (5.08 mT) (vortex-MgB2-508G.txt)" }, { "label": "B", "value": "117.3 G (11.73 mT) (vortex-MgB2-1173G.txt)" }, { "label": "C", "value": "56.1 G (5.61 mT) (vortex-MgB2-561G.txt)" }, { "label": "D", "value": "188.7 G (18.87 mT) (vortex-MgB2-1887G.txt)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-VX-DES-DENSITY", "family": "vortex_design", "ability": "design", "question": "The four files list the vortex centres (nm) in model images of the Abrikosov vortex lattice of an MgB2 crystal at four applied fields (files named by field). Model conditions: the only measured input is the applied magnetic field of each image reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. You must choose one applied field such that the field is as low as possible while the areal vortex density is at least 4 vortices per square micrometre. Which field should you choose?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "inputs": [ { "name": "vortex-MgB2-508G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-508G), nanometres\nV 286.605652 -3415.917350\nV -1517.017635 -3223.250280\nV -333.709154 -3123.967170\nV 849.599327 -3024.684060\nV 2032.907808 -2925.400950\nV -954.023959 -2832.016990\nV 229.284522 -2732.733880\nV 1412.593002 -2633.450770\nV -1574.338765 -2540.066810\nV -391.030284 -2440.783700\nV 792.278197 -2341.500590\nV -2194.653571 -2248.116630\nV 1975.586678 -2242.217480\nV -1011.345090 -2148.833520\nV 171.963391 -2049.550410\nV -2814.968376 -1956.166450\nV 1355.271872 -1950.267300\nV -1631.659895 -1856.883340\nV 2538.580353 -1850.984190\nV -448.351414 -1757.600230\nV 734.957066 -1658.317120\nV -2251.974701 -1564.933160\nV 1918.265547 -1559.034010\nV -1068.666220 -1465.650050\nV 3101.574028 -1459.750900\nV 114.642261 -1366.366940\nV -2872.289507 -1272.982980\nV 1297.950742 -1267.083830\nV -1688.981026 -1173.699870\nV 2481.259223 -1167.800720\nV -505.672545 -1074.416760\nV 677.635936 -975.133650\nV -2309.295831 -881.749690\nV 1860.944417 -875.850540\nV -1125.987351 -782.466580\nV 3044.252898 -776.567430\nV 57.321130 -683.183470\nV -2929.610637 -589.799510\nV 1240.629611 -583.900360\nV -1746.302156 -490.516400\nV 2423.938092 -484.617250\nV -562.993675 -391.233290\nV -3549.925443 -297.849331\nV 620.314806 -291.950180\nV -2366.616962 -198.566220\nV 1803.623287 -192.667070\nV -1183.308481 -99.283110\nV 2986.931767 -93.383960\nV 0.000000 0.000000\nV -2986.931767 93.383960\nV 1183.308481 99.283110\nV -1803.623287 192.667070\nV 2366.616962 198.566220\nV -620.314806 291.950180\nV 3549.925443 297.849331\nV 562.993675 391.233290\nV -2423.938092 484.617250\nV 1746.302156 490.516400\nV -1240.629611 583.900360\nV 2929.610637 589.799510\nV -57.321130 683.183470\nV -3044.252898 776.567430\nV 1125.987351 782.466580\nV -1860.944417 875.850540\nV 2309.295831 881.749690\nV -677.635936 975.133650\nV 505.672545 1074.416760\nV -2481.259223 1167.800720\nV 1688.981026 1173.699870\nV -1297.950742 1267.083830\nV 2872.289507 1272.982980\nV -114.642261 1366.366940\nV -3101.574028 1459.750900\nV 1068.666220 1465.650050\nV -1918.265547 1559.034010\nV 2251.974701 1564.933160\nV -734.957066 1658.317120\nV 448.351414 1757.600230\nV -2538.580353 1850.984190\nV 1631.659895 1856.883340\nV -1355.271872 1950.267300\nV 2814.968376 1956.166450\nV -171.963391 2049.550410\nV 1011.345090 2148.833520\nV -1975.586678 2242.217480\nV 2194.653571 2248.116630\nV -792.278197 2341.500590\nV 391.030284 2440.783700\nV 1574.338765 2540.066810\nV -1412.593002 2633.450770\nV -229.284522 2732.733880\nV 954.023959 2832.016990\nV -2032.907808 2925.400950\nV -849.599327 3024.684060\nV 333.709154 3123.967170\nV 1517.017635 3223.250280\nV -286.605652 3415.917350\n" }, { "name": "vortex-MgB2-561G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-561G), nanometres\nV 251.314102 -3380.618935\nV -1417.072625 -2938.096000\nV -766.472207 -2889.730579\nV -115.871790 -2841.365157\nV 534.728627 -2792.999735\nV 1185.329045 -2744.634314\nV 1835.929462 -2696.268892\nV -1784.258517 -2398.842222\nV -1133.658100 -2350.476800\nV -483.057683 -2302.111379\nV 167.542735 -2253.745957\nV 818.143152 -2205.380535\nV 1468.743570 -2157.015114\nV 2119.343987 -2108.649692\nV -2802.044827 -1907.953865\nV -2151.444410 -1859.588443\nV -1500.843992 -1811.223022\nV -850.243575 -1762.857600\nV -199.643158 -1714.492179\nV 450.957260 -1666.126757\nV 1101.557677 -1617.761335\nV 1752.158095 -1569.395914\nV 2402.758512 -1521.030492\nV 3053.358930 -1472.665071\nV -2518.630302 -1320.334665\nV -1868.029885 -1271.969243\nV -1217.429467 -1223.603822\nV -566.829050 -1175.238400\nV 83.771367 -1126.872978\nV 734.371785 -1078.507557\nV 1384.972202 -1030.142135\nV 2035.572620 -981.776714\nV 2686.173037 -933.411292\nV -2885.816195 -781.080886\nV -2235.215777 -732.715465\nV -1584.615360 -684.350043\nV -934.014942 -635.984622\nV -283.414525 -587.619200\nV 367.185892 -539.253778\nV 1017.786310 -490.888357\nV 1668.386727 -442.522935\nV 2318.987145 -394.157514\nV 2969.587562 -345.792092\nV -3253.002087 -241.827108\nV -2602.401670 -193.461686\nV -1951.801252 -145.096265\nV -1301.200835 -96.730843\nV -650.600417 -48.365422\nV 0.000000 -0.000000\nV 650.600417 48.365422\nV 1301.200835 96.730843\nV 1951.801252 145.096265\nV 2602.401670 193.461686\nV 3253.002087 241.827108\nV -2969.587562 345.792092\nV -2318.987145 394.157514\nV -1668.386727 442.522935\nV -1017.786310 490.888357\nV -367.185892 539.253778\nV 283.414525 587.619200\nV 934.014942 635.984622\nV 1584.615360 684.350043\nV 2235.215777 732.715465\nV 2885.816195 781.080886\nV -2686.173037 933.411292\nV -2035.572620 981.776714\nV -1384.972202 1030.142135\nV -734.371785 1078.507557\nV -83.771367 1126.872978\nV 566.829050 1175.238400\nV 1217.429467 1223.603822\nV 1868.029885 1271.969243\nV 2518.630302 1320.334665\nV -3053.358930 1472.665071\nV -2402.758512 1521.030492\nV -1752.158095 1569.395914\nV -1101.557677 1617.761335\nV -450.957260 1666.126757\nV 199.643158 1714.492179\nV 850.243575 1762.857600\nV 1500.843992 1811.223022\nV 2151.444410 1859.588443\nV 2802.044827 1907.953865\nV -2119.343987 2108.649692\nV -1468.743570 2157.015114\nV -818.143152 2205.380535\nV -167.542735 2253.745957\nV 483.057683 2302.111379\nV 1133.658100 2350.476800\nV 1784.258517 2398.842222\nV -1835.929462 2696.268892\nV -1185.329045 2744.634314\nV -534.728627 2792.999735\nV 115.871790 2841.365157\nV 766.472207 2889.730579\nV 1417.072625 2938.096000\nV -251.314102 3380.618935\n" }, { "name": "vortex-MgB2-1173G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-1173G), nanometres\nV -264.500251 -2329.397067\nV 900.314811 -2068.421965\nV 452.022136 -2017.518868\nV 3.729462 -1966.615771\nV -444.563213 -1915.712674\nV -892.855888 -1864.809577\nV -1341.148562 -1813.906480\nV 1168.544523 -1705.640669\nV 720.251849 -1654.737572\nV 271.959174 -1603.834475\nV -176.333501 -1552.931378\nV -624.626175 -1502.028281\nV -1072.918850 -1451.125184\nV -1521.211524 -1400.222087\nV 1885.066910 -1393.762470\nV 1436.774236 -1342.859373\nV 988.481561 -1291.956276\nV 540.188886 -1241.053179\nV 91.896212 -1190.150082\nV -356.396463 -1139.246985\nV -804.689137 -1088.343888\nV -1252.981812 -1037.440791\nV -1701.274486 -986.537694\nV 1705.003948 -980.078077\nV -2149.567161 -935.634597\nV 1256.711273 -929.174980\nV 808.418599 -878.271883\nV 360.125924 -827.368786\nV -88.166750 -776.465689\nV -536.459425 -725.562592\nV -984.752099 -674.659495\nV -1433.044774 -623.756398\nV 1973.233660 -617.296781\nV -1881.337449 -572.853301\nV 1524.940986 -566.393684\nV 1076.648311 -515.490587\nV 628.355637 -464.587490\nV 180.062962 -413.684393\nV -268.229712 -362.781296\nV -716.522387 -311.878199\nV -1164.815062 -260.975102\nV 2241.463373 -254.515485\nV -1613.107736 -210.072005\nV 1793.170698 -203.612388\nV -2061.400411 -159.168908\nV 1344.878024 -152.709291\nV 896.585349 -101.806194\nV 448.292675 -50.903097\nV -0.000000 0.000000\nV -448.292675 50.903097\nV -896.585349 101.806194\nV -1344.878024 152.709291\nV 2061.400411 159.168908\nV -1793.170698 203.612388\nV 1613.107736 210.072005\nV -2241.463373 254.515485\nV 1164.815062 260.975102\nV 716.522387 311.878199\nV 268.229712 362.781296\nV -180.062962 413.684393\nV -628.355637 464.587490\nV -1076.648311 515.490587\nV -1524.940986 566.393684\nV 1881.337449 572.853301\nV -1973.233660 617.296781\nV 1433.044774 623.756398\nV 984.752099 674.659495\nV 536.459425 725.562592\nV 88.166750 776.465689\nV -360.125924 827.368786\nV -808.418599 878.271883\nV -1256.711273 929.174980\nV 2149.567161 935.634597\nV -1705.003948 980.078077\nV 1701.274486 986.537694\nV 1252.981812 1037.440791\nV 804.689137 1088.343888\nV 356.396463 1139.246985\nV -91.896212 1190.150082\nV -540.188886 1241.053179\nV -988.481561 1291.956276\nV -1436.774236 1342.859373\nV -1885.066910 1393.762470\nV 1521.211524 1400.222087\nV 1072.918850 1451.125184\nV 624.626175 1502.028281\nV 176.333501 1552.931378\nV -271.959174 1603.834475\nV -720.251849 1654.737572\nV -1168.544523 1705.640669\nV 1341.148562 1813.906480\nV 892.855888 1864.809577\nV 444.563213 1915.712674\nV -3.729462 1966.615771\nV -452.022136 2017.518868\nV -900.314811 2068.421965\nV 264.500251 2329.397067\n" }, { "name": "vortex-MgB2-1887G.txt", "format": "vortex-map", "unit": "nm", "text": "97\nVortex centres of a model Abrikosov lattice (MgB2-1887G), nanometres\nV -242.670614 -1761.960197\nV 697.137822 -1711.859527\nV 86.776906 -1627.795961\nV -523.584011 -1543.732394\nV 416.224425 -1493.631724\nV -1133.944927 -1459.668828\nV -194.136491 -1409.568158\nV 745.671945 -1359.467488\nV -804.497408 -1325.504591\nV 135.311028 -1275.403921\nV 1075.119465 -1225.303251\nV -475.049888 -1191.340355\nV 464.758548 -1141.239685\nV -1085.410804 -1107.276788\nV 1404.566984 -1091.139015\nV -145.602368 -1057.176118\nV 794.206068 -1007.075448\nV -755.963285 -973.112552\nV 183.845151 -923.011882\nV -1366.324201 -889.048985\nV 1123.653587 -872.911212\nV -426.515765 -838.948315\nV 513.292671 -788.847645\nV -1036.876682 -754.884749\nV 1453.101107 -738.746976\nV -97.068246 -704.784079\nV -1647.237598 -670.821182\nV 842.740191 -654.683409\nV -707.429162 -620.720512\nV 232.379274 -570.619842\nV -1317.790079 -536.656946\nV 1172.187710 -520.519173\nV -377.981642 -486.556276\nV 561.826794 -436.455606\nV -988.342559 -402.492709\nV 1501.635230 -386.354936\nV -48.534123 -352.392039\nV -1598.703475 -318.429143\nV 891.274313 -302.291370\nV -658.895039 -268.328473\nV 1831.082749 -252.190700\nV 280.913397 -218.227803\nV -1269.255956 -184.264906\nV 1220.721833 -168.127133\nV -329.447520 -134.164236\nV 610.360916 -84.063567\nV -939.808436 -50.100670\nV 1550.169353 -33.962897\nV 0.000000 -0.000000\nV -1550.169353 33.962897\nV 939.808436 50.100670\nV -610.360916 84.063567\nV 329.447520 134.164236\nV -1220.721833 168.127133\nV 1269.255956 184.264906\nV -280.913397 218.227803\nV -1831.082749 252.190700\nV 658.895039 268.328473\nV -891.274313 302.291370\nV 1598.703475 318.429143\nV 48.534123 352.392039\nV -1501.635230 386.354936\nV 988.342559 402.492709\nV -561.826794 436.455606\nV 377.981642 486.556276\nV -1172.187710 520.519173\nV 1317.790079 536.656946\nV -232.379274 570.619842\nV 707.429162 620.720512\nV -842.740191 654.683409\nV 1647.237598 670.821182\nV 97.068246 704.784079\nV -1453.101107 738.746976\nV 1036.876682 754.884749\nV -513.292671 788.847645\nV 426.515765 838.948315\nV -1123.653587 872.911212\nV 1366.324201 889.048985\nV -183.845151 923.011882\nV 755.963285 973.112552\nV -794.206068 1007.075448\nV 145.602368 1057.176118\nV -1404.566984 1091.139015\nV 1085.410804 1107.276788\nV -464.758548 1141.239685\nV 475.049888 1191.340355\nV -1075.119465 1225.303251\nV -135.311028 1275.403921\nV 804.497408 1325.504591\nV -745.671945 1359.467488\nV 194.136491 1409.568158\nV 1133.944927 1459.668828\nV -416.224425 1493.631724\nV 523.584011 1543.732394\nV -86.776906 1627.795961\nV -697.137822 1711.859527\nV 242.670614 1761.960197\n" } ], "options": [ { "label": "A", "value": "117.3 G (11.73 mT) (vortex-MgB2-1173G.txt)" }, { "label": "B", "value": "188.7 G (18.87 mT) (vortex-MgB2-1887G.txt)" }, { "label": "C", "value": "50.8 G (5.08 mT) (vortex-MgB2-508G.txt)" }, { "label": "D", "value": "56.1 G (5.61 mT) (vortex-MgB2-561G.txt)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-CH-PITCH-R5011", "family": "cholesteric_geometry", "ability": "perception", "question": "The file lists the director (unit vector of average molecular orientation, n equivalent to −n) at sites along the helix axis of a model cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz. Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. What is the helical pitch p (the distance along the helix axis over which the director rotates by 360°), in nm?", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "inputs": [ { "name": "clc-E44-R5011-2.62wt.txt", "format": "director-field", "unit": "nm", "text": "301\nDirector field of a model cholesteric film (E44 + 2.62 wt% R5011); site x y z (nm) nx ny nz (unit director)\nsite -0.000000 -0.000000 0.000000 -0.85094112 0.52519507 -0.00832744\nsite -2.520419 -4.060371 1.469990 -0.86065910 0.50066218 -0.09275389\nsite -5.040838 -8.120743 2.939980 -0.86364318 0.47221205 -0.17645462\nsite -7.561258 -12.181114 4.409970 -0.85987001 0.44006727 -0.25877474\nsite -10.081677 -16.241486 5.879960 -0.84936910 0.40447935 -0.33907018\nsite -12.602096 -20.301857 7.349950 -0.83222262 0.36572673 -0.41671269\nsite -15.122515 -24.362229 8.819940 -0.80856473 0.32411261 -0.49109479\nsite -17.642934 -28.422600 10.289930 -0.77858052 0.27996260 -0.56163450\nsite -20.163354 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-0.90518762\nsite -753.605341 -1214.051064 439.527022 -0.35131989 -0.11816820 -0.92876833\nsite -756.125760 -1218.111436 440.997012 -0.28022616 -0.16820483 -0.94508224\n" } ], "options": [ { "label": "A", "value": "177.53", "unit": "nm" }, { "label": "B", "value": "355.05", "unit": "nm" }, { "label": "C", "value": "592.72", "unit": "nm" }, { "label": "D", "value": "710.10", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-CH-HAND-S5011", "family": "cholesteric_geometry", "ability": "perception", "question": "The file lists the director (unit vector of average molecular orientation, n equivalent to −n) at sites along the helix axis of a model cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz. Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. A helix is right-handed if, with the right thumb pointing along the direction of travel along the helix axis, the director turns in the sense of the curled fingers; otherwise it is left-handed. What are the handedness and the helical pitch p (the distance over which the director rotates by 360°) of this helix?", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "inputs": [ { "name": "clc-E44-S5011-2.57wt.txt", "format": "director-field", "unit": "nm", "text": "301\nDirector field of a model cholesteric film (E44 + 2.57 wt% S5011); site x y z (nm) nx ny nz (unit director)\nsite -0.000000 0.000000 0.000000 0.92142148 0.02412768 0.38781480\nsite -1.748491 2.432970 4.002928 0.90326918 -0.05166508 0.42595248\nsite -3.496981 4.865940 8.005857 0.87831659 -0.12706888 0.46088336\nsite -5.245472 7.298911 12.008785 0.84675156 -0.20151604 0.49234447\nsite -6.993963 9.731881 16.011714 0.80881174 -0.27444608 0.52009895\nsite -8.742453 12.164851 20.014642 0.76478276 -0.34530994 0.54393785\nsite -10.490944 14.597821 24.017571 0.71499608 -0.41357413 0.56368169\nsite -12.239434 17.030792 28.020499 0.65982653 -0.47872471 0.57918184\nsite -13.987925 19.463762 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"label": "C", "value": "left-handed, pitch 362.0 nm" }, { "label": "D", "value": "right-handed, pitch 181.0 nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-CH-PITCH-LRCD", "family": "cholesteric_geometry", "ability": "perception", "question": "The file lists the director (unit vector of average molecular orientation, n equivalent to −n) at sites along the helix axis of a model cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz. Model conditions: the only measured input is the reflection wavelength reported by Dinc et al. (Org. Chem. Front. 2024) for this cholesteric polymer coating, converted to a pitch with the paper's average refractive index of 1.6; the director twists uniformly about a straight helix axis with no defects, which is the idealization behind the paper's relation λ = n·p. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. What is the helical pitch p (the distance along the helix axis over which the director rotates by 360°), in nm?", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "inputs": [ { "name": "clc-LRCD-coating.txt", "format": "director-field", "unit": "nm", "text": "301\nDirector field of a model cholesteric film (reactive mesogen + 5.6 wt% LRCD); site x y z (nm) nx ny nz (unit director)\nsite 0.000000 0.000000 0.000000 -0.30809427 0.13293579 0.94202229\nsite 3.758745 3.204357 0.777130 -0.35092909 0.18922990 0.91708278\nsite 7.517490 6.408714 1.554261 -0.39178964 0.24445943 0.88698391\nsite 11.276236 9.613071 2.331391 -0.43044604 0.29831368 0.85189503\nsite 15.034981 12.817427 3.108522 -0.46668084 0.35048967 0.81201354\nsite 18.793726 16.021784 3.885652 -0.50029017 0.40069386 0.76756380\nsite 22.552471 19.226141 4.662782 -0.53108495 0.44864381 0.71879587\nsite 26.311216 22.430498 5.439913 -0.55889194 0.49406978 0.66598413\nsite 30.069962 25.634855 6.217043 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cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz. Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. At normal incidence, what is the central wavelength λc of the selective (Bragg) reflection band, in nm? Use the average refractive index (ne + no)/2 of the host and its birefringence ne − no.", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "inputs": [ { "name": "clc-E44-R5011-2.62wt.txt", "format": "director-field", "unit": "nm", "text": "301\nDirector field of a model cholesteric film (E44 + 2.62 wt% R5011); site x y z (nm) nx ny nz (unit director)\nsite -0.000000 -0.000000 0.000000 -0.85094112 0.52519507 -0.00832744\nsite -2.520419 -4.060371 1.469990 -0.86065910 0.50066218 -0.09275389\nsite -5.040838 -8.120743 2.939980 -0.86364318 0.47221205 -0.17645462\nsite -7.561258 -12.181114 4.409970 -0.85987001 0.44006727 -0.25877474\nsite -10.081677 -16.241486 5.879960 -0.84936910 0.40447935 -0.33907018\nsite -12.602096 -20.301857 7.349950 -0.83222262 0.36572673 -0.41671269\nsite -15.122515 -24.362229 8.819940 -0.80856473 0.32411261 -0.49109479\nsite -17.642934 -28.422600 10.289930 -0.77858052 0.27996260 -0.56163450\nsite -20.163354 -32.482972 11.759920 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Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. At normal incidence, what is the width Δλ of the selective (Bragg) reflection band, in nm? Use the average refractive index (ne + no)/2 of the host and its birefringence ne − no.", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "inputs": [ { "name": "clc-E44-R5011-2.62wt.txt", "format": "director-field", "unit": "nm", "text": "301\nDirector field of a model cholesteric film (E44 + 2.62 wt% R5011); site x y z (nm) nx ny nz (unit director)\nsite -0.000000 -0.000000 0.000000 -0.85094112 0.52519507 -0.00832744\nsite -2.520419 -4.060371 1.469990 -0.86065910 0.50066218 -0.09275389\nsite -5.040838 -8.120743 2.939980 -0.86364318 0.47221205 -0.17645462\nsite -7.561258 -12.181114 4.409970 -0.85987001 0.44006727 -0.25877474\nsite -10.081677 -16.241486 5.879960 -0.84936910 0.40447935 -0.33907018\nsite -12.602096 -20.301857 7.349950 -0.83222262 0.36572673 -0.41671269\nsite -15.122515 -24.362229 8.819940 -0.80856473 0.32411261 -0.49109479\nsite -17.642934 -28.422600 10.289930 -0.77858052 0.27996260 -0.56163450\nsite -20.163354 -32.482972 11.759920 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Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. The film contains 2.57 wt% of the chiral dopant. What is the helical twisting power HTP = 1/(p·c) of the dopant in this host (c as a weight fraction), in μm⁻¹?", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "inputs": [ { "name": "clc-E44-S5011-2.57wt.txt", "format": "director-field", "unit": "nm", "text": "301\nDirector field of a model cholesteric film (E44 + 2.57 wt% S5011); site x y z (nm) nx ny nz (unit director)\nsite -0.000000 0.000000 0.000000 0.92142148 0.02412768 0.38781480\nsite -1.748491 2.432970 4.002928 0.90326918 -0.05166508 0.42595248\nsite -3.496981 4.865940 8.005857 0.87831659 -0.12706888 0.46088336\nsite -5.245472 7.298911 12.008785 0.84675156 -0.20151604 0.49234447\nsite -6.993963 9.731881 16.011714 0.80881174 -0.27444608 0.52009895\nsite -8.742453 12.164851 20.014642 0.76478276 -0.34530994 0.54393785\nsite -10.490944 14.597821 24.017571 0.71499608 -0.41357413 0.56368169\nsite -12.239434 17.030792 28.020499 0.65982653 -0.47872471 0.57918184\nsite -13.987925 19.463762 32.023428 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"107.5", "unit": "um^-1" }, { "label": "D", "value": "215.0", "unit": "um^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-CH-LAMBDA-RRCD", "family": "cholesteric_optics", "ability": "inference", "question": "The file lists the director (unit vector of average molecular orientation, n equivalent to −n) at sites along the helix axis of a model cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz. Model conditions: the only measured input is the reflection wavelength reported by Dinc et al. (Org. Chem. Front. 2024) for this cholesteric polymer coating, converted to a pitch with the paper's average refractive index of 1.6; the director twists uniformly about a straight helix axis with no defects, which is the idealization behind the paper's relation λ = n·p. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. At normal incidence, what is the central wavelength λc of the selective (Bragg) reflection band, in nm? Use the average refractive index 1.6.", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "inputs": [ { "name": "clc-RRCD-coating.txt", "format": "director-field", "unit": "nm", "text": "301\nDirector field of a model cholesteric film (reactive mesogen + 4.7 wt% RRCD); site x y z (nm) nx ny nz (unit director)\nsite 0.000000 -0.000000 -0.000000 -0.13643658 0.31570578 -0.93899676\nsite 3.132148 -3.534011 -1.643294 -0.07206348 0.36731940 -0.92729893\nsite 6.264296 -7.068023 -3.286587 -0.00718991 0.41638210 -0.90916129\nsite 9.396444 -10.602034 -4.929881 0.05773358 0.46255314 -0.88470980\nsite 12.528591 -14.136045 -6.573174 0.12225614 0.50551190 -0.85411425\nsite 15.660739 -17.670057 -8.216468 0.18592966 0.54496002 -0.81758714\nsite 18.792887 -21.204068 -9.859761 0.24831196 0.58062356 -0.77538213\nsite 21.925035 -24.738079 -11.503055 0.30896980 0.61225484 -0.72779233\nsite 25.057183 -28.272091 -13.146349 0.36748194 0.63963420 -0.67514822\nsite 28.189331 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-1060.203397 -492.988074 -0.23108167 0.23429069 -0.94430352\n" } ], "options": [ { "label": "A", "value": "376.9", "unit": "nm" }, { "label": "B", "value": "565.3", "unit": "nm" }, { "label": "C", "value": "603.0", "unit": "nm" }, { "label": "D", "value": "659.5", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-CH-DES-550", "family": "cholesteric_design", "ability": "design", "question": "The four files list the director fields of four model cholesteric liquid-crystal films (files named by composition; columns site x y z in nm and the unit director nx ny nz, n equivalent to −n). Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. For the E44 films use the average refractive index (ne + no)/2 of E44. You must choose one film such that its normal-incidence reflection band is centred as close as possible to 550 nm. Which film should you choose?", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "inputs": [ { "name": "clc-E44-R5011-2.20wt.txt", "format": "director-field", "unit": "nm", "text": "301\nDirector field of a model cholesteric film (E44 + 2.20 wt% R5011 (model concentration)); site x y z (nm) nx ny nz (unit director)\nsite 0.000000 0.000000 0.000000 -0.93368361 0.35295491 -0.06047924\nsite 1.730684 4.664088 0.501017 -0.93792081 0.34659024 0.01340776\nsite 3.461369 9.328175 1.002034 -0.93698278 0.33831317 0.08722079\nsite 5.192053 13.992263 1.503051 -0.93087472 0.32816936 0.16055255\nsite 6.922737 18.656351 2.004068 -0.91963032 0.31621480 0.23299843\nsite 8.653421 23.320438 2.505085 -0.90331163 0.30251545 0.30415868\nsite 10.384106 27.984526 3.006102 -0.88200869 0.28714689 0.37364065\nsite 12.114790 32.648614 3.507119 -0.85583904 0.27019392 0.44106097\nsite 13.845474 37.312702 4.008136 -0.82494709 0.25175009 0.50604762\nsite 15.576158 41.976789 4.509152 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"id": "FA-CH-DES-LEFT600", "family": "cholesteric_design", "ability": "design", "question": "The four files list the director fields of four model cholesteric liquid-crystal films (files named by composition; columns site x y z in nm and the unit director nx ny nz, n equivalent to −n). Model conditions: the only measured input is the reflection wavelength reported by Dinc et al. (Org. Chem. Front. 2024) for this cholesteric polymer coating, converted to a pitch with the paper's average refractive index of 1.6; the director twists uniformly about a straight helix axis with no defects, which is the idealization behind the paper's relation λ = n·p. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. A helix is right-handed if, with the right thumb pointing along the direction of travel along the helix axis, the director turns in the sense of the curled fingers; otherwise it is left-handed. For the E44 films use the average refractive index (ne + no)/2 of E44. For the polymer coatings use the average refractive index 1.6. You must choose one film such that the helix is left-handed and its normal-incidence reflection band is centred as close as possible to 600 nm. Which film should you choose?", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "inputs": [ { "name": "clc-E44-R5011-2.62wt.txt", "format": "director-field", "unit": "nm", "text": "301\nDirector field of a model cholesteric film (E44 + 2.62 wt% R5011); site x y z (nm) nx ny nz (unit director)\nsite -0.000000 -0.000000 0.000000 -0.85094112 0.52519507 -0.00832744\nsite -2.520419 -4.060371 1.469990 -0.86065910 0.50066218 -0.09275389\nsite -5.040838 -8.120743 2.939980 -0.86364318 0.47221205 -0.17645462\nsite -7.561258 -12.181114 4.409970 -0.85987001 0.44006727 -0.25877474\nsite -10.081677 -16.241486 5.879960 -0.84936910 0.40447935 -0.33907018\nsite -12.602096 -20.301857 7.349950 -0.83222262 0.36572673 -0.41671269\nsite -15.122515 -24.362229 8.819940 -0.80856473 0.32411261 -0.49109479\nsite -17.642934 -28.422600 10.289930 -0.77858052 0.27996260 -0.56163450\nsite -20.163354 -32.482972 11.759920 -0.74250460 0.23362213 -0.62777991\nsite -22.683773 -36.543343 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(clc-E44-R5011-2.62wt.txt)" }, { "label": "B", "value": "RRCD-coating (clc-RRCD-coating.txt)" }, { "label": "C", "value": "E44-S5011-2.57wt (clc-E44-S5011-2.57wt.txt)" }, { "label": "D", "value": "LRCD-coating (clc-LRCD-coating.txt)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-CH-DES-BELOW620", "family": "cholesteric_design", "ability": "design", "question": "The four files list the director fields of four model cholesteric liquid-crystal films (files named by composition; columns site x y z in nm and the unit director nx ny nz, n equivalent to −n). Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. For the E44 films use the average refractive index (ne + no)/2 of E44. You must choose one film such that as little dopant as possible is used while the normal-incidence reflection band is centred at or below 620 nm. Which film should you choose?", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "inputs": [ { "name": "clc-E44-R5011-2.20wt.txt", "format": "director-field", "unit": "nm", "text": "301\nDirector field of a model cholesteric film (E44 + 2.20 wt% R5011 (model concentration)); site x y z (nm) nx ny nz (unit director)\nsite 0.000000 0.000000 0.000000 -0.93368361 0.35295491 -0.06047924\nsite 1.730684 4.664088 0.501017 -0.93792081 0.34659024 0.01340776\nsite 3.461369 9.328175 1.002034 -0.93698278 0.33831317 0.08722079\nsite 5.192053 13.992263 1.503051 -0.93087472 0.32816936 0.16055255\nsite 6.922737 18.656351 2.004068 -0.91963032 0.31621480 0.23299843\nsite 8.653421 23.320438 2.505085 -0.90331163 0.30251545 0.30415868\nsite 10.384106 27.984526 3.006102 -0.88200869 0.28714689 0.37364065\nsite 12.114790 32.648614 3.507119 -0.85583904 0.27019392 0.44106097\nsite 13.845474 37.312702 4.008136 -0.82494709 0.25175009 0.50604762\nsite 15.576158 41.976789 4.509152 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0.70435644\nsite -376.112852 783.633062 848.930708 0.53759087 -0.48738866 0.68807583\nsite -377.660642 786.857890 852.424250 0.61416339 -0.42535456 0.66473816\nsite -379.208431 790.082717 855.917792 0.68443692 -0.35895792 0.63458279\nsite -380.756221 793.307544 859.411334 0.74769070 -0.28887973 0.59791899\nsite -382.304010 796.532372 862.904876 0.80327599 -0.21583873 0.55512280\nsite -383.851800 799.757199 866.398418 0.85062271 -0.14058403 0.50663314\nsite -385.399589 802.982027 869.891960 0.88924524 -0.06388748 0.45294734\nsite -386.947379 806.206854 873.385502 0.91874748 0.01346433 0.39461600\nsite -388.495168 809.431682 876.879044 0.93882682 0.09067804 0.33223740\nsite -390.042958 812.656509 880.372586 0.94927735 0.16696173 0.26645129\nsite -391.590747 815.881336 883.866128 0.94999188 0.24153303 0.19793240\nsite -393.138537 819.106164 887.359670 0.94096307 0.31362711 0.12738346\nsite -394.686326 822.330991 890.853212 0.92228353 0.38250455 0.05552806\nsite -396.234116 825.555819 894.346754 0.89414483 0.44745895 -0.01689686\nsite -397.781905 828.780646 897.840296 0.85683559 0.50782410 -0.08914848\nsite -399.329695 832.005473 901.333838 0.81073845 0.56298090 -0.16048577\nsite -400.877484 835.230301 904.827380 0.75632618 0.61236363 -0.23017708\nsite -402.425274 838.455128 908.320922 0.69415687 0.65546582 -0.29750764\nsite -403.973063 841.679956 911.814464 0.62486812 0.69184541 -0.36178690\nsite -405.520853 844.904783 915.308006 0.54917059 0.72112927 -0.42235558\nsite -407.068642 848.129611 918.801548 0.46784063 0.74301707 -0.47859250\nsite -408.616432 851.354438 922.295090 0.38171240 0.75728431 -0.52992086\nsite -410.164221 854.579265 925.788632 0.29166923 0.76378468 -0.57581423\nsite -411.712011 857.804093 929.282174 0.19863464 0.76245149 -0.61580192\nsite -413.259800 861.028920 932.775716 0.10356281 0.75329843 -0.64947380\nsite -414.807590 864.253748 936.269258 0.00742881 0.73641937 -0.67648453\nsite -416.355379 867.478575 939.762800 -0.08878137 0.71198742 -0.69655709\nsite -417.903169 870.703402 943.256342 -0.18408100 0.68025317 -0.70948559\nsite -419.450958 873.928230 946.749884 -0.27749265 0.64154209 -0.71513745\nsite -420.998748 877.153057 950.243426 -0.36805827 0.59625121 -0.71345470\nsite -422.546537 880.377885 953.736968 -0.45484900 0.54484503 -0.70445459\nsite -424.094327 883.602712 957.230510 -0.53697470 0.48785081 -0.68822944\nsite -425.642117 886.827540 960.724052 -0.61359306 0.42585307 -0.66494565\nsite -427.189906 890.052367 964.217594 -0.68391827 0.35948769 -0.63484203\nsite -428.737696 893.277194 967.711136 -0.74722906 0.28943532 -0.59822732\nsite -430.285485 896.502022 971.204678 -0.80287610 0.21641444 -0.55547705\nsite -431.833275 899.726849 974.698220 -0.85028866 0.14117396 -0.50702969\nsite -433.381064 902.951677 978.191762 -0.88898047 0.06448557 -0.45338212\nsite -434.928854 906.176504 981.685304 -0.91855469 -0.01286420 -0.39508455\nsite -436.476643 909.401331 985.178846 -0.93870800 -0.09008204 -0.33273491\nsite -438.024433 912.626159 988.672388 -0.94923371 -0.16637597 -0.26697266\nsite -439.572222 915.850986 992.165930 -0.95002386 -0.24096351 -0.19847228\nsite -441.120012 919.075814 995.659472 -0.94107036 -0.31307967 -0.12793632\nsite -442.667801 922.300641 999.153014 -0.92246502 -0.38198482 -0.05608822\nsite -444.215591 925.525469 1002.646556 -0.89439867 -0.44697224 0.01633513\nsite -445.763380 928.750296 1006.140098 -0.85715916 -0.50737542 0.08859095\nsite -447.311170 931.975123 1009.633640 -0.81112844 -0.56257484 0.15993816\nsite -448.858959 935.199951 1013.127182 -0.75677859 -0.61200436 0.22964500\nsite -450.406749 938.424778 1016.620724 -0.69466705 -0.65515702 0.29699656\nsite -451.954538 941.649606 1020.114266 -0.62543085 -0.69159025 0.36130205\nsite -453.502328 944.874433 1023.607808 -0.54978009 -0.72093037 0.42190194\nsite -455.050117 948.099260 1027.101350 -0.46849066 -0.74287646 0.47817472\nsite -456.597907 951.324088 1030.594892 -0.38239628 -0.75720345 0.52954322\nsite -458.145696 954.548915 1034.088434 -0.29237996 -0.76376438 0.57548061\nsite -459.693486 957.773743 1037.581976 -0.19936492 -0.76249197 0.61551573\nsite -461.241275 960.998570 1041.075518 -0.10430516 -0.75339927 0.64923799\nsite -462.789065 964.223398 1044.569060 -0.00817561 -0.73657954 0.67630152\nsite -464.336854 967.448225 1048.062602 0.08803779 -0.71220528 0.69642874\n" } ], "options": [ { "label": "A", "value": "E44-R5011-3.00wt (clc-E44-R5011-3.00wt.txt)" }, { "label": "B", "value": "E44-R5011-2.20wt (clc-E44-R5011-2.20wt.txt)" }, { "label": "C", "value": "E44-R5011-2.40wt (clc-E44-R5011-2.40wt.txt)" }, { "label": "D", "value": "E44-R5011-2.62wt (clc-E44-R5011-2.62wt.txt)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-RUTILE", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of rutile (TiO2, COD 9004141). Treat the crystal as infinite and periodic. Around the Ti atom at fractional (0.0000, 0.0000, 0.0000), how many O atoms lie at the shortest Ti–O distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "常规晶胞（四方 P4₂/mnm）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；周期晶体；问最短距离及该距离上的原子数（0.001 Å 内视为同一距离）。", "inputs": [ { "name": "FA-COORD-RUTILE-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "rutile (TiO2, COD 9004141); cell a = 4.59300 b = 4.59300 c = 2.95900 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 6 atoms; element x y z (fractional)\nO 0.19490000 0.80510000 0.50000000\nO 0.30510000 0.30510000 0.00000000\nO 0.69490000 0.69490000 0.00000000\nO 0.80510000 0.19490000 0.50000000\nTi 0.00000000 0.00000000 0.00000000\nTi 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "2 at 2.959 Å" }, { "label": "B", "value": "2 at 1.982 Å" }, { "label": "C", "value": "6 at 1.947 Å" }, { "label": "D", "value": "4 at 1.947 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-ZNO", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of zincite (ZnO, COD 2300112). Treat the crystal as infinite and periodic. Around the Zn atom at fractional (0.3333, 0.6667, 0.0000), how many O atoms lie at the shortest Zn–O distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "常规晶胞（六方 P6₃mc）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；周期晶体；问最短距离及该距离上的原子数（0.001 Å 内视为同一距离）。", "inputs": [ { "name": "FA-COORD-ZNO-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "zincite (ZnO, COD 2300112); cell a = 3.24940 b = 3.24940 c = 5.20540 angstrom, alpha = 90.000 beta = 90.000 gamma = 120.000 degree; 4 atoms; element x y z (fractional)\nO 0.33333333 0.66666667 0.38230000\nO 0.66666667 0.33333333 0.88230000\nZn 0.33333333 0.66666667 0.00000000\nZn 0.66666667 0.33333333 0.50000000\n" } ], "options": [ { "label": "A", "value": "3 at 1.974 Å" }, { "label": "B", "value": "4 at 1.974 Å" }, { "label": "C", "value": "1 at 1.990 Å" }, { "label": "D", "value": "6 at 3.208 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-QUARTZ", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of alpha-quartz (SiO2, COD 5000035). Treat the crystal as infinite and periodic. Around the Si atom at fractional (0.0000, 0.4701, 0.3333), how many O atoms lie at the shortest Si–O distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "常规晶胞（三方 P3₂21）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；周期晶体；问最短距离及该距离上的原子数（0.001 Å 内视为同一距离）。", "inputs": [ { "name": "FA-COORD-QUARTZ-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "alpha-quartz (SiO2, COD 5000035); cell a = 4.91239 b = 4.91239 c = 5.40385 angstrom, alpha = 90.000 beta = 90.000 gamma = 120.000 degree; 9 atoms; element x y z (fractional)\nO 0.14650000 0.73260000 0.54773333\nO 0.26740000 0.41390000 0.21440000\nO 0.41390000 0.26740000 0.78560000\nO 0.58610000 0.85350000 0.88106667\nO 0.73260000 0.14650000 0.45226667\nO 0.85350000 0.58610000 0.11893333\nSi 0.00000000 0.47010000 0.33333333\nSi 0.47010000 0.00000000 0.66666667\nSi 0.52990000 0.52990000 0.00000000\n" } ], "options": [ { "label": "A", "value": "4 at 1.605 Å" }, { "label": "B", "value": "2 at 1.605 Å" }, { "label": "C", "value": "1 at 1.605 Å" }, { "label": "D", "value": "2 at 1.611 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-RUTILE", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of rutile (TiO2, COD 9004141). Use the kinematic structure factor with atomic numbers as angle-independent weights (O = 8, Ti = 22). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规晶胞（四方 P4₂/mnm）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-RUTILE-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "rutile (TiO2, COD 9004141); cell a = 4.59300 b = 4.59300 c = 2.95900 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 6 atoms; element x y z (fractional)\nO 0.19490000 0.80510000 0.50000000\nO 0.30510000 0.30510000 0.00000000\nO 0.69490000 0.69490000 0.00000000\nO 0.80510000 0.19490000 0.50000000\nTi 0.00000000 0.00000000 0.00000000\nTi 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "27.44", "unit": "degree" }, { "label": "B", "value": "36.08", "unit": "degree" }, { "label": "C", "value": "56.64", "unit": "degree" }, { "label": "D", "value": "62.75", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-ZNO", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of zincite (ZnO, COD 2300112). Use the kinematic structure factor with atomic numbers as angle-independent weights (O = 8, Zn = 30). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规晶胞（六方 P6₃mc）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-ZNO-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "zincite (ZnO, COD 2300112); cell a = 3.24940 b = 3.24940 c = 5.20540 angstrom, alpha = 90.000 beta = 90.000 gamma = 120.000 degree; 4 atoms; element x y z (fractional)\nO 0.33333333 0.66666667 0.38230000\nO 0.66666667 0.33333333 0.88230000\nZn 0.33333333 0.66666667 0.00000000\nZn 0.66666667 0.33333333 0.50000000\n" } ], "options": [ { "label": "A", "value": "17.02", "unit": "degree" }, { "label": "B", "value": "31.77", "unit": "degree" }, { "label": "C", "value": "34.43", "unit": "degree" }, { "label": "D", "value": "56.60", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-QUARTZ", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of alpha-quartz (SiO2, COD 5000035). Use the kinematic structure factor with atomic numbers as angle-independent weights (O = 8, Si = 14). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规晶胞（三方 P3₂21）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-QUARTZ-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "alpha-quartz (SiO2, COD 5000035); cell a = 4.91239 b = 4.91239 c = 5.40385 angstrom, alpha = 90.000 beta = 90.000 gamma = 120.000 degree; 9 atoms; element x y z (fractional)\nO 0.14650000 0.73260000 0.54773333\nO 0.26740000 0.41390000 0.21440000\nO 0.41390000 0.26740000 0.78560000\nO 0.58610000 0.85350000 0.88106667\nO 0.73260000 0.14650000 0.45226667\nO 0.85350000 0.58610000 0.11893333\nSi 0.00000000 0.47010000 0.33333333\nSi 0.47010000 0.00000000 0.66666667\nSi 0.52990000 0.52990000 0.00000000\n" } ], "options": [ { "label": "A", "value": "16.39", "unit": "degree" }, { "label": "B", "value": "18.04", "unit": "degree" }, { "label": "C", "value": "20.86", "unit": "degree" }, { "label": "D", "value": "26.65", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EXT-RUTILE", "family": "kinematic_extinction", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of rutile (TiO2, COD 9004141) as fractional coordinates. Use the kinematic structure factor F(hkl) = Σ_j Z_j exp[2πi(h x_j + k y_j + l z_j)] with atomic numbers as angle-independent weights (O = 8, Ti = 22). Exactly one of the four reflections below has |F| = 0. Which one?", "scope": "常规晶胞（四方 P4₂/mnm）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；零角度原子序数权重；(h k l) 取 0–4。", "inputs": [ { "name": "FA-EXT-RUTILE-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "rutile (TiO2, COD 9004141); cell a = 4.59300 b = 4.59300 c = 2.95900 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 6 atoms; element x y z (fractional)\nO 0.19490000 0.80510000 0.50000000\nO 0.30510000 0.30510000 0.00000000\nO 0.69490000 0.69490000 0.00000000\nO 0.80510000 0.19490000 0.50000000\nTi 0.00000000 0.00000000 0.00000000\nTi 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "(1 0 1)" }, { "label": "B", "value": "(2 2 1)" }, { "label": "C", "value": "(0 1 0)" }, { "label": "D", "value": "(2 1 0)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EXT-BROOKITE", "family": "kinematic_extinction", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of brookite (TiO2, COD 9004137) as fractional coordinates. Use the kinematic structure factor F(hkl) = Σ_j Z_j exp[2πi(h x_j + k y_j + l z_j)] with atomic numbers as angle-independent weights (O = 8, Ti = 22). Exactly one of the four reflections below has |F| = 0. Which one?", "scope": "常规晶胞（正交 Pbca）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；零角度原子序数权重；(h k l) 取 0–4。", "inputs": [ { "name": "FA-EXT-BROOKITE-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "brookite (TiO2, COD 9004137); cell a = 9.17400 b = 5.44900 c = 5.13800 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 24 atoms; element x y z (fractional)\nO 0.00950000 0.14910000 0.18350000\nO 0.00950000 0.35090000 0.68350000\nO 0.23140000 0.11100000 0.53660000\nO 0.23140000 0.38900000 0.03660000\nO 0.26860000 0.61100000 0.53660000\nO 0.26860000 0.88900000 0.03660000\nO 0.49050000 0.64910000 0.18350000\nO 0.49050000 0.85090000 0.68350000\nO 0.50950000 0.14910000 0.31650000\nO 0.50950000 0.35090000 0.81650000\nO 0.73140000 0.11100000 0.96340000\nO 0.73140000 0.38900000 0.46340000\nO 0.76860000 0.61100000 0.96340000\nO 0.76860000 0.88900000 0.46340000\nO 0.99050000 0.64910000 0.31650000\nO 0.99050000 0.85090000 0.81650000\nTi 0.12890000 0.09720000 0.86280000\nTi 0.12890000 0.40280000 0.36280000\nTi 0.37110000 0.59720000 0.86280000\nTi 0.37110000 0.90280000 0.36280000\nTi 0.62890000 0.09720000 0.63720000\nTi 0.62890000 0.40280000 0.13720000\nTi 0.87110000 0.59720000 0.63720000\nTi 0.87110000 0.90280000 0.13720000\n" } ], "options": [ { "label": "A", "value": "(2 1 1)" }, { "label": "B", "value": "(1 1 1)" }, { "label": "C", "value": "(1 0 2)" }, { "label": "D", "value": "(0 1 3)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EXT-ZNO", "family": "kinematic_extinction", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of zincite (ZnO, COD 2300112) as fractional coordinates. Use the kinematic structure factor F(hkl) = Σ_j Z_j exp[2πi(h x_j + k y_j + l z_j)] with atomic numbers as angle-independent weights (O = 8, Zn = 30). Exactly one of the four reflections below has |F| = 0. Which one?", "scope": "常规晶胞（六方 P6₃mc）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；零角度原子序数权重；(h k l) 取 0–4。", "inputs": [ { "name": "FA-EXT-ZNO-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "zincite (ZnO, COD 2300112); cell a = 3.24940 b = 3.24940 c = 5.20540 angstrom, alpha = 90.000 beta = 90.000 gamma = 120.000 degree; 4 atoms; element x y z (fractional)\nO 0.33333333 0.66666667 0.38230000\nO 0.66666667 0.33333333 0.88230000\nZn 0.33333333 0.66666667 0.00000000\nZn 0.66666667 0.33333333 0.50000000\n" } ], "options": [ { "label": "A", "value": "(2 2 1)" }, { "label": "B", "value": "(1 1 0)" }, { "label": "C", "value": "(3 0 0)" }, { "label": "D", "value": "(1 0 0)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-1RYP", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the yeast 20S proteasome, all 28 chains of PDB 1RYP (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 1.9 Å；不代表溶液中的构象柔性。", "inputs": [ { "name": "1RYP-residue-points.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1RYP-residue-points.xyz", "sha256": "7beb46ad18bf70143bcb92f8b2518820bff8e0392abbfbb3145ebb4f3281d37b", "chars": 157609 } ], "options": [ { "label": "A", "value": "5.74", "unit": "nm" }, { "label": "B", "value": "19.14", "unit": "nm" }, { "label": "C", "value": "20.09", "unit": "nm" }, { "label": "D", "value": "24.41", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-1RYP", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the yeast 20S proteasome, all 28 chains of PDB 1RYP (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 1.9 Å；不代表溶液中的构象柔性。", "inputs": [ { "name": "1RYP-residue-points.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1RYP-residue-points.xyz", "sha256": "7beb46ad18bf70143bcb92f8b2518820bff8e0392abbfbb3145ebb4f3281d37b", "chars": 157609 } ], "options": [ { "label": "A", "value": "5.97", "unit": "nm" }, { "label": "B", "value": "7.41", "unit": "nm" }, { "label": "C", "value": "10.05", "unit": "nm" }, { "label": "D", "value": "24.41", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-1STM", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite panicum mosaic virus capsid: the five deposited chains of PDB 1STM expanded with the 12 operators of its biological assembly (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：衣壳蛋白 Cα，按生物组装体的对称操作展开；RNA 未包含。", "inputs": [ { "name": "1STM-capsid-CA.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1STM-capsid-CA.xyz", "sha256": "d0ca3d1327090ca0225199ba8f0aa62273c2e57ccc1339d5969056f9e47402f2", "chars": 203770 } ], "options": [ { "label": "A", "value": "8.54", "unit": "nm" }, { "label": "B", "value": "16.28", "unit": "nm" }, { "label": "C", "value": "17.07", "unit": "nm" }, { "label": "D", "value": "28.19", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-1STM", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite panicum mosaic virus capsid: the five deposited chains of PDB 1STM expanded with the 12 operators of its biological assembly (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：衣壳蛋白 Cα，按生物组装体的对称操作展开；RNA 未包含。", "inputs": [ { "name": "1STM-capsid-CA.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1STM-capsid-CA.xyz", "sha256": "d0ca3d1327090ca0225199ba8f0aa62273c2e57ccc1339d5969056f9e47402f2", "chars": 203770 } ], "options": [ { "label": "A", "value": "6.61", "unit": "nm" }, { "label": "B", "value": "7.00", "unit": "nm" }, { "label": "C", "value": "18.07", "unit": "nm" }, { "label": "D", "value": "28.19", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-2BUK", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco necrosis virus capsid: the deposited chain of PDB 2BUK expanded with the 60 operators of its biological assembly (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：衣壳蛋白 Cα × 60 个生物组装体操作；RNA 与钙离子未包含。", "inputs": [ { "name": "2BUK-capsid-CA.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/2BUK-capsid-CA.xyz", "sha256": "4ddb1d08c9ba1ac319f3e7f38ad59459ff6a6c8c80e2f3bac70db72fd8558147", "chars": 263856 } ], "options": [ { "label": "A", "value": "4.53", "unit": "nm" }, { "label": "B", "value": "9.72", "unit": "nm" }, { "label": "C", "value": "10.13", "unit": "nm" }, { "label": "D", "value": "19.44", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-2BUK", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco necrosis virus capsid: the deposited chain of PDB 2BUK expanded with the 60 operators of its biological assembly (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：衣壳蛋白 Cα × 60 个生物组装体操作；RNA 与钙离子未包含。", "inputs": [ { "name": "2BUK-capsid-CA.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/2BUK-capsid-CA.xyz", "sha256": "4ddb1d08c9ba1ac319f3e7f38ad59459ff6a6c8c80e2f3bac70db72fd8558147", "chars": 263856 } ], "options": [ { "label": "A", "value": "4.53", "unit": "nm" }, { "label": "B", "value": "7.53", "unit": "nm" }, { "label": "C", "value": "7.85", "unit": "nm" }, { "label": "D", "value": "33.13", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-GUIN-1RYP", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists one point per residue of the yeast 20S proteasome (PDB 1RYP). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.15 nm⁻¹?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 1.9 Å；不代表溶液中的构象柔性。", "inputs": [ { "name": "1RYP-residue-points.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1RYP-residue-points.xyz", "sha256": "7beb46ad18bf70143bcb92f8b2518820bff8e0392abbfbb3145ebb4f3281d37b", "chars": 157609 } ], "options": [ { "label": "A", "value": "0.449", "unit": "" }, { "label": "B", "value": "0.503", "unit": "" }, { "label": "C", "value": "0.733", "unit": "" }, { "label": "D", "value": "0.765", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-GUIN-1STM", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists the capsid-protein Cα atoms (60 copies) of the satellite panicum mosaic virus capsid (PDB 1STM). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.12 nm⁻¹?", "scope": "约简表示：衣壳蛋白 Cα，按生物组装体的对称操作展开；RNA 未包含。", "inputs": [ { "name": "1STM-capsid-CA.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1STM-capsid-CA.xyz", "sha256": "d0ca3d1327090ca0225199ba8f0aa62273c2e57ccc1339d5969056f9e47402f2", "chars": 203770 } ], "options": [ { "label": "A", "value": "0.494", "unit": "" }, { "label": "B", "value": "0.791", "unit": "" }, { "label": "C", "value": "0.889", "unit": "" }, { "label": "D", "value": "0.925", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DEB-1RYP", "family": "debye_intensity", "ability": "inference", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the yeast 20S proteasome, all 28 chains of PDB 1RYP (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.300 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每残基一个点（Cα）；晶体结构 1.9 Å；不代表溶液中的构象柔性。", "inputs": [ { "name": "1RYP-residue-points.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1RYP-residue-points.xyz", "sha256": "7beb46ad18bf70143bcb92f8b2518820bff8e0392abbfbb3145ebb4f3281d37b", "chars": 157609 } ], "options": [ { "label": "A", "value": "0.040", "unit": "" }, { "label": "B", "value": "0.064", "unit": "" }, { "label": "C", "value": "0.109", "unit": "" }, { "label": "D", "value": "0.330", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DEB-2BUK", "family": "debye_intensity", "ability": "inference", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco necrosis virus capsid: the deposited chain of PDB 2BUK expanded with the 60 operators of its biological assembly (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.250 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：衣壳蛋白 Cα × 60 个生物组装体操作；RNA 与钙离子未包含。", "inputs": [ { "name": "2BUK-capsid-CA.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/2BUK-capsid-CA.xyz", "sha256": "4ddb1d08c9ba1ac319f3e7f38ad59459ff6a6c8c80e2f3bac70db72fd8558147", "chars": 263856 } ], "options": [ { "label": "A", "value": "0.227", "unit": "" }, { "label": "B", "value": "0.277", "unit": "" }, { "label": "C", "value": "0.442", "unit": "" }, { "label": "D", "value": "0.477", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-1RYP", "family": "scattering_q_design", "ability": "design", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the yeast 20S proteasome, all 28 chains of PDB 1RYP (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每残基一个点（Cα）；晶体结构 1.9 Å；不代表溶液中的构象柔性。", "inputs": [ { "name": "1RYP-residue-points.xyz", "format": "xyz", "unit": "angstrom", "url": "assets/families/assemblies/1RYP-residue-points.xyz", "sha256": "7beb46ad18bf70143bcb92f8b2518820bff8e0392abbfbb3145ebb4f3281d37b", "chars": 157609 } ], "options": [ { "label": "A", "value": "0.038", "unit": "nm^-1" }, { "label": "B", "value": "0.139", "unit": "nm^-1" }, { "label": "C", "value": "0.190", "unit": "nm^-1" }, { "label": "D", "value": "0.239", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-T-1STM", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of each capsid-protein copy of the satellite panicum mosaic virus capsid (PDB 1STM), generated with the operators of its biological assembly; columns are component, copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the triangulation number T of the icosahedral shell formed by CP?", "scope": "约简表示：衣壳蛋白 Cα，按生物组装体的对称操作展开；RNA 未包含。", "inputs": [ { "name": "1STM-subunit-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1STM satellite panicum mosaic virus capsid: CA centroid of each capsid-protein copy of assembly 1; columns: component copy x y z (angstrom)\nCP A.01 5.609 54.872 39.916\nCP B.01 26.168 35.233 52.054\nCP C.01 10.564 12.531 66.084\nCP D.01 -19.640 18.141 62.617\nCP E.01 -22.702 44.309 46.444\nCP A.02 35.233 52.054 26.168\nCP B.02 12.531 66.084 10.564\nCP C.02 18.141 62.617 -19.640\nCP D.02 44.309 46.444 -22.702\nCP E.02 54.872 39.916 5.609\nCP A.03 -18.141 -62.617 -19.640\nCP B.03 -44.309 -46.444 -22.701\nCP C.03 -54.872 -39.916 5.609\nCP D.03 -35.233 -52.054 26.168\nCP E.03 -12.531 -66.084 10.564\nCP A.04 -22.702 -44.309 -46.444\nCP B.04 5.609 -54.872 -39.916\nCP C.04 26.168 -35.233 -52.054\nCP D.04 10.564 -12.531 -66.084\nCP E.04 -19.640 -18.141 -62.617\nCP A.05 -54.872 39.916 -5.609\nCP B.05 -35.233 52.054 -26.168\nCP C.05 -12.531 66.084 -10.564\nCP D.05 -18.141 62.617 19.640\nCP E.05 -44.309 46.444 22.702\nCP A.06 -52.054 26.168 -35.233\nCP B.06 -66.084 10.564 -12.531\nCP C.06 -62.617 -19.640 -18.141\nCP D.06 -46.444 -22.702 -44.309\nCP E.06 -39.916 5.609 -54.872\nCP A.07 62.617 -19.640 18.141\nCP B.07 46.444 -22.701 44.309\nCP C.07 39.916 5.609 54.872\nCP D.07 52.054 26.168 35.233\nCP E.07 66.084 10.564 12.531\nCP A.08 44.309 -46.444 22.702\nCP B.08 54.872 -39.916 -5.609\nCP C.08 35.233 -52.054 -26.168\nCP D.08 12.531 -66.084 -10.564\nCP E.08 18.141 -62.617 19.640\nCP A.09 -39.916 -5.609 54.872\nCP B.09 -52.054 -26.168 35.233\nCP C.09 -66.084 -10.564 12.531\nCP D.09 -62.617 19.640 18.141\nCP E.09 -46.444 22.702 44.309\nCP A.10 -26.168 -35.233 52.054\nCP B.10 -10.564 -12.531 66.084\nCP C.10 19.640 -18.141 62.617\nCP D.10 22.702 -44.309 46.444\nCP E.10 -5.609 -54.872 39.916\nCP A.11 19.640 18.141 -62.617\nCP B.11 22.701 44.309 -46.444\nCP C.11 -5.609 54.872 -39.916\nCP D.11 -26.168 35.233 -52.054\nCP E.11 -10.564 12.531 -66.084\nCP A.12 46.444 22.702 -44.309\nCP B.12 39.916 -5.609 -54.872\nCP C.12 52.054 -26.168 -35.233\nCP D.12 66.084 -10.564 -12.531\nCP E.12 62.617 19.640 -18.141\n" } ], "options": [ { "label": "A", "value": "1", "unit": "" }, { "label": "B", "value": "3", "unit": "" }, { "label": "C", "value": "4", "unit": "" }, { "label": "D", "value": "9", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-CAPS-2BUK", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of each capsid-protein copy of the satellite tobacco necrosis virus capsid (PDB 2BUK), generated with the 60 operators of its biological assembly; columns are component, copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the total number of capsomers (pentamers plus hexamers) in the shell formed by CP?", "scope": "约简表示：衣壳蛋白 Cα × 60 个生物组装体操作；RNA 与钙离子未包含。", "inputs": [ { "name": "2BUK-subunit-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "2BUK satellite tobacco necrosis virus capsid: CA centroid of each capsid-protein copy of assembly 1; columns: component copy x y z (angstrom)\nCP A.01 46.460 48.812 -5.715\nCP A.02 26.295 24.817 -8.033\nCP A.03 7.853 25.137 17.414\nCP A.04 16.621 49.329 35.459\nCP A.05 40.482 63.961 21.164\nCP A.06 66.606 27.452 -24.698\nCP A.07 89.419 45.689 -13.091\nCP A.08 115.638 28.457 -11.255\nCP A.09 109.029 -0.428 -21.728\nCP A.10 78.725 -1.049 -30.036\nCP A.11 74.648 -39.406 111.872\nCP A.12 79.278 -10.006 121.969\nCP A.13 52.093 5.549 119.370\nCP A.14 30.662 -14.237 107.666\nCP A.15 44.602 -42.021 103.032\nCP A.16 108.566 -36.858 103.782\nCP A.17 101.288 -60.500 84.395\nCP A.18 120.695 -59.144 59.712\nCP A.19 139.967 -34.664 63.843\nCP A.20 132.471 -20.891 91.080\nCP A.21 42.096 -54.117 2.716\nCP A.22 17.332 -36.148 9.900\nCP A.23 19.595 -9.465 -6.552\nCP A.24 45.757 -10.944 -23.905\nCP A.25 59.663 -38.541 -18.177\nCP A.26 36.888 -65.923 35.210\nCP A.27 66.873 -74.829 32.156\nCP A.28 79.945 -74.892 60.736\nCP A.29 58.040 -66.026 81.455\nCP A.30 31.429 -60.482 65.679\nCP A.31 98.588 70.329 63.751\nCP A.32 119.067 61.676 41.536\nCP A.33 104.219 62.358 13.844\nCP A.34 74.565 71.431 18.945\nCP A.35 71.085 76.358 49.789\nCP A.36 118.707 49.711 83.563\nCP A.37 93.007 49.300 101.649\nCP A.38 92.520 22.000 117.212\nCP A.39 117.918 5.539 108.745\nCP A.40 134.103 22.665 87.949\nCP A.41 4.884 5.567 78.462\nCP A.42 -1.499 11.697 48.305\nCP A.43 0.438 -15.277 32.291\nCP A.44 8.019 -38.076 52.551\nCP A.45 10.766 -25.194 81.086\nCP A.46 16.092 38.679 77.837\nCP A.47 32.076 29.209 103.185\nCP A.48 58.337 46.371 105.078\nCP A.49 58.583 66.447 80.900\nCP A.50 32.474 61.693 64.063\nCP A.51 128.556 -31.085 2.532\nCP A.52 126.490 -51.879 26.007\nCP A.53 99.739 -67.976 22.396\nCP A.54 85.272 -57.130 -3.310\nCP A.55 103.082 -34.330 -15.587\nCP A.56 146.749 -13.162 26.410\nCP A.57 139.213 10.973 7.743\nCP A.58 137.765 36.882 25.474\nCP A.59 144.406 28.759 55.099\nCP A.60 149.958 -2.170 55.678\n" } ], "options": [ { "label": "A", "value": "0", "unit": "" }, { "label": "B", "value": "10", "unit": "" }, { "label": "C", "value": "12", "unit": "" }, { "label": "D", "value": "60", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-1CWP", "family": "assembly_extent", "ability": "perception", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Select all points labelled CP. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "inputs": [ { "name": "1CWP-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1CWP cowpea chlorotic mottle virus capsid: CA centroid of every protein chain of assembly 1 (3 chains x 60 deposited operators); columns: component copy x y z (angstrom)\nCP D.01 93.340 -49.425 53.052\nCP E.01 97.553 -12.656 60.168\nCP F.01 107.050 -30.196 25.739\nCP D.02 83.942 -34.840 76.554\nCP E.02 56.771 -21.654 99.120\nCP F.02 83.351 1.091 80.216\nCP D.03 62.034 -50.035 88.444\nCP E.03 30.659 -70.776 86.251\nCP F.03 33.344 -35.951 105.301\nCP D.04 57.892 -74.012 72.290\nCP E.04 55.304 -92.137 39.345\nCP F.04 26.137 -90.132 66.327\nCP D.05 77.240 -73.635 50.417\nCP E.05 96.646 -56.217 23.224\nCP F.05 71.689 -86.575 17.156\nCP D.06 116.668 21.251 9.843\nCP E.06 113.490 -15.678 3.024\nCP F.06 108.197 1.210 38.656\nCP D.07 117.197 8.041 -16.200\nCP E.07 103.271 1.227 -50.541\nCP F.07 108.579 -26.462 -22.501\nCP D.08 109.913 27.763 -36.453\nCP E.08 89.222 56.576 -49.178\nCP F.08 91.546 20.975 -66.793\nCP D.09 104.883 53.162 -22.928\nCP E.09 90.759 73.878 5.229\nCP F.09 80.636 77.965 -33.010\nCP D.10 109.058 49.138 5.685\nCP E.10 105.757 29.222 37.492\nCP F.10 90.927 65.750 32.161\nCP D.11 -123.737 -5.213 2.479\nCP E.11 -114.620 -9.883 -33.791\nCP F.11 -116.768 25.352 -15.434\nCP D.12 -118.773 -30.474 -11.327\nCP E.12 -99.333 -62.277 -16.985\nCP F.12 -104.725 -34.002 -44.419\nCP D.13 -111.458 -50.417 8.697\nCP E.13 -93.298 -61.497 39.791\nCP F.13 -88.232 -77.658 3.790\nCP D.14 -111.901 -37.481 34.879\nCP E.14 -104.854 -8.621 58.074\nCP F.14 -90.081 -45.284 62.570\nCP D.15 -119.490 -9.544 31.036\nCP E.15 -118.032 23.278 12.598\nCP F.15 -107.717 18.379 50.689\nCP D.16 -97.327 43.877 -63.089\nCP E.16 -107.479 48.707 -27.116\nCP F.16 -109.534 14.124 -46.678\nCP D.17 -93.422 67.763 -46.742\nCP E.17 -71.764 93.193 -29.310\nCP F.17 -98.260 69.863 -11.012\nCP D.18 -71.545 83.180 -58.403\nCP E.18 -37.638 86.187 -74.579\nCP F.18 -47.713 103.124 -40.013\nCP D.19 -61.929 68.822 -81.957\nCP E.19 -52.263 37.371 -100.363\nCP F.19 -27.747 67.942 -93.603\nCP D.20 -77.863 44.532 -84.853\nCP E.20 -95.427 14.207 -71.030\nCP F.20 -65.955 12.937 -97.721\nCP D.21 28.587 80.273 88.265\nCP E.21 -1.878 62.717 101.799\nCP F.21 -2.915 92.750 75.760\nCP D.22 28.050 56.258 104.853\nCP E.22 34.493 19.622 110.899\nCP F.22 -1.328 36.833 112.812\nCP D.23 53.135 41.869 100.727\nCP E.23 80.991 28.692 79.007\nCP F.23 57.192 5.982 101.346\nCP D.24 69.175 56.991 81.590\nCP E.24 73.359 77.391 50.197\nCP F.24 91.772 42.831 57.207\nCP D.25 54.004 80.726 73.887\nCP E.25 22.143 98.420 64.283\nCP F.25 54.624 96.457 41.394\nCP D.26 -56.493 81.712 75.231\nCP E.26 -26.136 100.022 62.476\nCP F.26 -25.534 73.045 91.681\nCP D.27 -55.035 99.278 51.962\nCP E.27 -57.211 106.027 14.959\nCP F.27 -24.701 112.006 37.065\nCP D.28 -77.089 92.439 34.099\nCP E.28 -99.540 67.753 16.600\nCP F.28 -76.260 94.105 -1.966\nCP D.29 -92.177 70.646 46.327\nCP E.29 -94.625 38.092 65.131\nCP F.29 -108.960 44.081 28.526\nCP D.30 -79.448 64.017 71.748\nCP E.30 -49.259 58.036 93.484\nCP F.30 -77.609 31.065 86.404\nCP D.31 46.379 -87.509 -64.060\nCP E.31 33.696 -63.262 -89.957\nCP F.31 10.950 -89.607 -70.732\nCP D.32 61.266 -65.718 -76.537\nCP E.32 79.848 -32.963 -75.413\nCP F.32 47.089 -39.540 -96.976\nCP D.33 83.415 -58.653 -58.879\nCP E.33 98.331 -52.107 -24.904\nCP F.33 97.043 -25.508 -54.430\nCP D.34 82.216 -76.076 -35.489\nCP E.34 63.602 -94.239 -8.230\nCP F.34 91.776 -66.902 -1.893\nCP D.35 59.327 -93.910 -38.691\nCP E.35 23.655 -101.133 -48.436\nCP F.35 38.568 -106.518 -11.968\nCP D.36 -29.529 -63.987 -97.151\nCP E.36 -16.738 -88.986 -72.034\nCP F.36 6.445 -65.697 -94.424\nCP D.37 -45.337 -79.328 -77.994\nCP E.37 -68.186 -82.197 -48.160\nCP F.37 -32.116 -98.808 -50.618\nCP D.38 -70.516 -65.165 -73.663\nCP E.38 -90.838 -33.846 -68.419\nCP F.38 -89.030 -64.088 -42.665\nCP D.39 -70.270 -41.070 -90.143\nCP E.39 -53.390 -10.754 -104.813\nCP F.39 -85.644 -9.519 -81.556\nCP D.40 -44.938 -40.342 -104.660\nCP E.40 -7.594 -44.832 -107.047\nCP F.40 -26.638 -10.513 -113.545\nCP D.41 -47.659 -47.132 101.578\nCP E.41 -16.978 -67.641 93.872\nCP F.41 -52.230 -72.295 76.066\nCP D.42 -20.583 -42.716 111.565\nCP E.42 11.017 -22.447 114.712\nCP F.42 9.249 -59.182 99.541\nCP D.43 -18.374 -14.707 119.535\nCP E.43 -24.743 22.103 114.561\nCP F.43 11.374 5.600 117.001\nCP D.44 -44.084 -1.812 114.475\nCP E.44 -74.840 4.443 93.628\nCP F.44 -48.791 32.524 104.317\nCP D.45 -62.184 -21.852 103.376\nCP E.45 -70.040 -51.022 80.841\nCP F.45 -88.100 -15.618 79.018\nCP D.46 -24.460 -107.969 45.198\nCP E.46 -55.462 -88.231 53.603\nCP F.46 -21.508 -86.703 74.249\nCP D.47 -48.796 -105.787 29.218\nCP E.47 -67.699 -95.482 -1.698\nCP F.47 -75.783 -82.470 35.020\nCP D.48 -41.987 -112.079 1.523\nCP E.48 -19.531 -110.155 -28.683\nCP F.48 -57.195 -97.378 -27.739\nCP D.49 -13.442 -118.151 0.386\nCP E.49 22.477 -111.972 9.941\nCP F.49 8.567 -110.824 -27.296\nCP D.50 -2.610 -115.610 27.378\nCP E.50 0.270 -98.422 60.797\nCP F.50 30.623 -104.227 35.736\nCP D.51 33.774 110.913 -39.803\nCP E.51 7.572 100.045 -64.598\nCP F.51 45.294 87.403 -64.708\nCP D.52 5.208 116.933 -38.981\nCP E.52 -28.991 114.862 -23.278\nCP F.52 -20.102 101.725 -59.765\nCP D.53 -1.905 123.273 -11.373\nCP E.53 0.023 117.568 25.820\nCP F.53 -33.489 115.827 4.483\nCP D.54 22.264 121.171 4.867\nCP E.54 54.518 104.422 14.845\nCP F.54 23.632 110.220 39.247\nCP D.55 44.316 113.532 -12.704\nCP E.55 59.184 93.592 -41.037\nCP F.55 72.323 92.653 -3.515\nCP D.56 27.290 54.678 -104.688\nCP E.56 53.812 66.318 -80.593\nCP F.56 17.389 82.086 -83.322\nCP D.57 53.116 42.060 -99.518\nCP E.57 74.617 13.557 -87.451\nCP F.57 75.580 50.417 -72.511\nCP D.58 51.210 14.004 -107.401\nCP E.58 33.195 -19.025 -109.414\nCP F.58 68.255 -13.558 -91.461\nCP D.59 24.207 9.282 -117.444\nCP E.59 -13.211 13.598 -116.129\nCP F.59 5.536 -21.429 -113.984\nCP D.60 9.423 34.420 -115.767\nCP E.60 -0.469 66.342 -98.316\nCP F.60 -25.901 37.682 -108.954\n" } ], "options": [ { "label": "A", "value": "11.88", "unit": "nm" }, { "label": "B", "value": "24.21", "unit": "nm" }, { "label": "C", "value": "30.67", "unit": "nm" }, { "label": "D", "value": "41.53", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-1CWP", "family": "assembly_rg", "ability": "perception", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Select all points labelled CP. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "inputs": [ { "name": "1CWP-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1CWP cowpea chlorotic mottle virus capsid: CA centroid of every protein chain of assembly 1 (3 chains x 60 deposited operators); columns: component copy x y z (angstrom)\nCP D.01 93.340 -49.425 53.052\nCP E.01 97.553 -12.656 60.168\nCP F.01 107.050 -30.196 25.739\nCP D.02 83.942 -34.840 76.554\nCP E.02 56.771 -21.654 99.120\nCP F.02 83.351 1.091 80.216\nCP D.03 62.034 -50.035 88.444\nCP E.03 30.659 -70.776 86.251\nCP F.03 33.344 -35.951 105.301\nCP D.04 57.892 -74.012 72.290\nCP E.04 55.304 -92.137 39.345\nCP F.04 26.137 -90.132 66.327\nCP D.05 77.240 -73.635 50.417\nCP E.05 96.646 -56.217 23.224\nCP F.05 71.689 -86.575 17.156\nCP D.06 116.668 21.251 9.843\nCP E.06 113.490 -15.678 3.024\nCP F.06 108.197 1.210 38.656\nCP D.07 117.197 8.041 -16.200\nCP E.07 103.271 1.227 -50.541\nCP F.07 108.579 -26.462 -22.501\nCP D.08 109.913 27.763 -36.453\nCP E.08 89.222 56.576 -49.178\nCP F.08 91.546 20.975 -66.793\nCP D.09 104.883 53.162 -22.928\nCP E.09 90.759 73.878 5.229\nCP F.09 80.636 77.965 -33.010\nCP D.10 109.058 49.138 5.685\nCP E.10 105.757 29.222 37.492\nCP F.10 90.927 65.750 32.161\nCP D.11 -123.737 -5.213 2.479\nCP E.11 -114.620 -9.883 -33.791\nCP F.11 -116.768 25.352 -15.434\nCP D.12 -118.773 -30.474 -11.327\nCP E.12 -99.333 -62.277 -16.985\nCP F.12 -104.725 -34.002 -44.419\nCP D.13 -111.458 -50.417 8.697\nCP E.13 -93.298 -61.497 39.791\nCP F.13 -88.232 -77.658 3.790\nCP D.14 -111.901 -37.481 34.879\nCP E.14 -104.854 -8.621 58.074\nCP F.14 -90.081 -45.284 62.570\nCP D.15 -119.490 -9.544 31.036\nCP E.15 -118.032 23.278 12.598\nCP F.15 -107.717 18.379 50.689\nCP D.16 -97.327 43.877 -63.089\nCP E.16 -107.479 48.707 -27.116\nCP F.16 -109.534 14.124 -46.678\nCP D.17 -93.422 67.763 -46.742\nCP E.17 -71.764 93.193 -29.310\nCP F.17 -98.260 69.863 -11.012\nCP D.18 -71.545 83.180 -58.403\nCP E.18 -37.638 86.187 -74.579\nCP F.18 -47.713 103.124 -40.013\nCP D.19 -61.929 68.822 -81.957\nCP E.19 -52.263 37.371 -100.363\nCP F.19 -27.747 67.942 -93.603\nCP D.20 -77.863 44.532 -84.853\nCP E.20 -95.427 14.207 -71.030\nCP F.20 -65.955 12.937 -97.721\nCP D.21 28.587 80.273 88.265\nCP E.21 -1.878 62.717 101.799\nCP F.21 -2.915 92.750 75.760\nCP D.22 28.050 56.258 104.853\nCP E.22 34.493 19.622 110.899\nCP F.22 -1.328 36.833 112.812\nCP D.23 53.135 41.869 100.727\nCP E.23 80.991 28.692 79.007\nCP F.23 57.192 5.982 101.346\nCP D.24 69.175 56.991 81.590\nCP E.24 73.359 77.391 50.197\nCP F.24 91.772 42.831 57.207\nCP D.25 54.004 80.726 73.887\nCP E.25 22.143 98.420 64.283\nCP F.25 54.624 96.457 41.394\nCP D.26 -56.493 81.712 75.231\nCP E.26 -26.136 100.022 62.476\nCP F.26 -25.534 73.045 91.681\nCP D.27 -55.035 99.278 51.962\nCP E.27 -57.211 106.027 14.959\nCP F.27 -24.701 112.006 37.065\nCP D.28 -77.089 92.439 34.099\nCP E.28 -99.540 67.753 16.600\nCP F.28 -76.260 94.105 -1.966\nCP D.29 -92.177 70.646 46.327\nCP E.29 -94.625 38.092 65.131\nCP F.29 -108.960 44.081 28.526\nCP D.30 -79.448 64.017 71.748\nCP E.30 -49.259 58.036 93.484\nCP F.30 -77.609 31.065 86.404\nCP D.31 46.379 -87.509 -64.060\nCP E.31 33.696 -63.262 -89.957\nCP F.31 10.950 -89.607 -70.732\nCP D.32 61.266 -65.718 -76.537\nCP E.32 79.848 -32.963 -75.413\nCP F.32 47.089 -39.540 -96.976\nCP D.33 83.415 -58.653 -58.879\nCP E.33 98.331 -52.107 -24.904\nCP F.33 97.043 -25.508 -54.430\nCP D.34 82.216 -76.076 -35.489\nCP E.34 63.602 -94.239 -8.230\nCP F.34 91.776 -66.902 -1.893\nCP D.35 59.327 -93.910 -38.691\nCP E.35 23.655 -101.133 -48.436\nCP F.35 38.568 -106.518 -11.968\nCP D.36 -29.529 -63.987 -97.151\nCP E.36 -16.738 -88.986 -72.034\nCP F.36 6.445 -65.697 -94.424\nCP D.37 -45.337 -79.328 -77.994\nCP E.37 -68.186 -82.197 -48.160\nCP F.37 -32.116 -98.808 -50.618\nCP D.38 -70.516 -65.165 -73.663\nCP E.38 -90.838 -33.846 -68.419\nCP F.38 -89.030 -64.088 -42.665\nCP D.39 -70.270 -41.070 -90.143\nCP E.39 -53.390 -10.754 -104.813\nCP F.39 -85.644 -9.519 -81.556\nCP D.40 -44.938 -40.342 -104.660\nCP E.40 -7.594 -44.832 -107.047\nCP F.40 -26.638 -10.513 -113.545\nCP D.41 -47.659 -47.132 101.578\nCP E.41 -16.978 -67.641 93.872\nCP F.41 -52.230 -72.295 76.066\nCP D.42 -20.583 -42.716 111.565\nCP E.42 11.017 -22.447 114.712\nCP F.42 9.249 -59.182 99.541\nCP D.43 -18.374 -14.707 119.535\nCP E.43 -24.743 22.103 114.561\nCP F.43 11.374 5.600 117.001\nCP D.44 -44.084 -1.812 114.475\nCP E.44 -74.840 4.443 93.628\nCP F.44 -48.791 32.524 104.317\nCP D.45 -62.184 -21.852 103.376\nCP E.45 -70.040 -51.022 80.841\nCP F.45 -88.100 -15.618 79.018\nCP D.46 -24.460 -107.969 45.198\nCP E.46 -55.462 -88.231 53.603\nCP F.46 -21.508 -86.703 74.249\nCP D.47 -48.796 -105.787 29.218\nCP E.47 -67.699 -95.482 -1.698\nCP F.47 -75.783 -82.470 35.020\nCP D.48 -41.987 -112.079 1.523\nCP E.48 -19.531 -110.155 -28.683\nCP F.48 -57.195 -97.378 -27.739\nCP D.49 -13.442 -118.151 0.386\nCP E.49 22.477 -111.972 9.941\nCP F.49 8.567 -110.824 -27.296\nCP D.50 -2.610 -115.610 27.378\nCP E.50 0.270 -98.422 60.797\nCP F.50 30.623 -104.227 35.736\nCP D.51 33.774 110.913 -39.803\nCP E.51 7.572 100.045 -64.598\nCP F.51 45.294 87.403 -64.708\nCP D.52 5.208 116.933 -38.981\nCP E.52 -28.991 114.862 -23.278\nCP F.52 -20.102 101.725 -59.765\nCP D.53 -1.905 123.273 -11.373\nCP E.53 0.023 117.568 25.820\nCP F.53 -33.489 115.827 4.483\nCP D.54 22.264 121.171 4.867\nCP E.54 54.518 104.422 14.845\nCP F.54 23.632 110.220 39.247\nCP D.55 44.316 113.532 -12.704\nCP E.55 59.184 93.592 -41.037\nCP F.55 72.323 92.653 -3.515\nCP D.56 27.290 54.678 -104.688\nCP E.56 53.812 66.318 -80.593\nCP F.56 17.389 82.086 -83.322\nCP D.57 53.116 42.060 -99.518\nCP E.57 74.617 13.557 -87.451\nCP F.57 75.580 50.417 -72.511\nCP D.58 51.210 14.004 -107.401\nCP E.58 33.195 -19.025 -109.414\nCP F.58 68.255 -13.558 -91.461\nCP D.59 24.207 9.282 -117.444\nCP E.59 -13.211 13.598 -116.129\nCP F.59 5.536 -21.429 -113.984\nCP D.60 9.423 34.420 -115.767\nCP E.60 -0.469 66.342 -98.316\nCP F.60 -25.901 37.682 -108.954\n" } ], "options": [ { "label": "A", "value": "6.86", "unit": "nm" }, { "label": "B", "value": "9.38", "unit": "nm" }, { "label": "C", "value": "11.88", "unit": "nm" }, { "label": "D", "value": "41.53", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-1SVA", "family": "assembly_extent", "ability": "perception", "question": "The table lists the Cα centroid of every VP1 chain of the simian virus 40 capsid (PDB 1SVA), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (VP1), copy, x, y, z (angstrom). Select all points labelled VP1. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每条 VP1 链一个 Cα 质心 × 60 个操作；VP2/VP3 与 DNA 未包含；晶体结构 3.1 Å。", "inputs": [ { "name": "1SVA-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1SVA simian virus 40 capsid: CA centroid of every protein chain of assembly 1 (6 chains x 60 deposited operators); columns: component copy x y z (angstrom)\nVP1 A.01 7.021 14.689 212.252\nVP1 B.01 5.616 49.932 207.296\nVP1 C.01 37.979 57.625 202.258\nVP1 D.01 58.107 28.795 202.447\nVP1 E.01 38.422 3.502 208.312\nVP1 F.01 -8.020 89.844 194.875\nVP1 A.02 96.412 78.614 172.744\nVP1 B.02 64.988 93.567 180.328\nVP1 C.02 66.246 122.040 162.448\nVP1 D.02 95.884 123.966 143.627\nVP1 E.02 113.196 97.207 150.400\nVP1 F.02 22.274 98.654 189.431\nVP1 A.03 52.565 170.687 115.840\nVP1 B.03 34.549 155.084 142.308\nVP1 C.03 2.963 164.813 136.013\nVP1 D.03 1.153 183.938 106.563\nVP1 E.03 31.537 186.657 95.117\nVP1 F.03 21.786 125.884 172.601\nVP1 A.04 -63.925 163.666 120.180\nVP1 B.04 -43.636 149.468 145.779\nVP1 C.04 -64.414 126.834 159.485\nVP1 D.04 -95.172 125.831 142.475\nVP1 E.04 -93.705 148.235 118.863\nVP1 F.04 -8.810 133.904 167.645\nVP1 A.05 -92.072 67.254 179.765\nVP1 B.05 -61.517 84.480 185.944\nVP1 C.05 -42.773 60.588 200.427\nVP1 D.05 -59.972 29.947 201.734\nVP1 E.05 -89.450 35.039 188.821\nVP1 F.05 -27.231 111.630 181.411\nVP1 A.06 -7.021 -14.689 212.252\nVP1 B.06 -5.616 -49.932 207.296\nVP1 C.06 -37.979 -57.625 202.258\nVP1 D.06 -58.107 -28.795 202.447\nVP1 E.06 -38.422 -3.502 208.312\nVP1 F.06 8.020 -89.844 194.875\nVP1 A.07 -96.412 -78.614 172.744\nVP1 B.07 -64.988 -93.567 180.328\nVP1 C.07 -66.246 -122.040 162.448\nVP1 D.07 -95.884 -123.966 143.627\nVP1 E.07 -113.196 -97.207 150.400\nVP1 F.07 -22.274 -98.654 189.431\nVP1 A.08 -52.565 -170.687 115.840\nVP1 B.08 -34.549 -155.084 142.308\nVP1 C.08 -2.963 -164.813 136.013\nVP1 D.08 -1.153 -183.938 106.563\nVP1 E.08 -31.537 -186.657 95.117\nVP1 F.08 -21.786 -125.884 172.601\nVP1 A.09 63.925 -163.666 120.180\nVP1 B.09 43.636 -149.468 145.779\nVP1 C.09 64.414 -126.834 159.485\nVP1 D.09 95.172 -125.831 142.475\nVP1 E.09 93.705 -148.235 118.863\nVP1 F.09 8.810 -133.904 167.645\nVP1 A.10 92.072 -67.254 179.765\nVP1 B.10 61.517 -84.480 185.944\nVP1 C.10 42.773 -60.588 200.427\nVP1 D.10 59.972 -29.947 201.734\nVP1 E.10 89.450 -35.039 188.821\nVP1 F.10 27.231 -111.630 181.411\nVP1 A.11 -7.021 14.689 -212.252\nVP1 B.11 -5.616 49.932 -207.296\nVP1 C.11 -37.979 57.625 -202.258\nVP1 D.11 -58.107 28.795 -202.447\nVP1 E.11 -38.422 3.502 -208.312\nVP1 F.11 8.020 89.844 -194.875\nVP1 A.12 -96.412 78.614 -172.744\nVP1 B.12 -64.988 93.567 -180.328\nVP1 C.12 -66.246 122.040 -162.448\nVP1 D.12 -95.884 123.966 -143.627\nVP1 E.12 -113.196 97.207 -150.400\nVP1 F.12 -22.274 98.654 -189.431\nVP1 A.13 -52.565 170.687 -115.840\nVP1 B.13 -34.549 155.084 -142.308\nVP1 C.13 -2.963 164.813 -136.013\nVP1 D.13 -1.153 183.938 -106.563\nVP1 E.13 -31.537 186.657 -95.117\nVP1 F.13 -21.786 125.884 -172.601\nVP1 A.14 63.925 163.666 -120.180\nVP1 B.14 43.636 149.468 -145.779\nVP1 C.14 64.414 126.834 -159.485\nVP1 D.14 95.172 125.831 -142.475\nVP1 E.14 93.705 148.235 -118.863\nVP1 F.14 8.810 133.904 -167.645\nVP1 A.15 92.072 67.254 -179.765\nVP1 B.15 61.517 84.480 -185.944\nVP1 C.15 42.773 60.588 -200.427\nVP1 D.15 59.972 29.947 -201.734\nVP1 E.15 89.450 35.039 -188.821\nVP1 F.15 27.231 111.630 -181.411\nVP1 A.16 7.021 -14.689 -212.252\nVP1 B.16 5.616 -49.932 -207.296\nVP1 C.16 37.979 -57.625 -202.258\nVP1 D.16 58.107 -28.795 -202.447\nVP1 E.16 38.422 -3.502 -208.312\nVP1 F.16 -8.020 -89.844 -194.875\nVP1 A.17 96.412 -78.614 -172.744\nVP1 B.17 64.988 -93.567 -180.328\nVP1 C.17 66.246 -122.040 -162.448\nVP1 D.17 95.884 -123.966 -143.627\nVP1 E.17 113.196 -97.207 -150.400\nVP1 F.17 22.274 -98.654 -189.431\nVP1 A.18 52.565 -170.687 -115.840\nVP1 B.18 34.549 -155.084 -142.308\nVP1 C.18 2.963 -164.813 -136.013\nVP1 D.18 1.153 -183.938 -106.563\nVP1 E.18 31.537 -186.657 -95.117\nVP1 F.18 21.786 -125.884 -172.601\nVP1 A.19 -63.925 -163.666 -120.180\nVP1 B.19 -43.636 -149.468 -145.779\nVP1 C.19 -64.414 -126.834 -159.485\nVP1 D.19 -95.172 -125.831 -142.475\nVP1 E.19 -93.705 -148.235 -118.863\nVP1 F.19 -8.810 -133.904 -167.645\nVP1 A.20 -92.072 -67.254 -179.765\nVP1 B.20 -61.517 -84.480 -185.944\nVP1 C.20 -42.773 -60.588 -200.427\nVP1 D.20 -59.972 -29.947 -201.734\nVP1 E.20 -89.450 -35.039 -188.821\nVP1 F.20 -27.231 -111.630 -181.411\nVP1 A.21 212.252 7.021 14.689\nVP1 B.21 207.296 5.616 49.932\nVP1 C.21 202.258 37.979 57.625\nVP1 D.21 202.447 58.107 28.795\nVP1 E.21 208.312 38.422 3.502\nVP1 F.21 194.875 -8.020 89.844\nVP1 A.22 172.744 96.412 78.614\nVP1 B.22 180.328 64.988 93.567\nVP1 C.22 162.448 66.246 122.040\nVP1 D.22 143.627 95.884 123.966\nVP1 E.22 150.400 113.196 97.207\nVP1 F.22 189.431 22.274 98.654\nVP1 A.23 115.840 52.565 170.687\nVP1 B.23 142.308 34.549 155.084\nVP1 C.23 136.013 2.963 164.813\nVP1 D.23 106.563 1.153 183.938\nVP1 E.23 95.117 31.537 186.657\nVP1 F.23 172.601 21.786 125.884\nVP1 A.24 120.180 -63.925 163.666\nVP1 B.24 145.779 -43.636 149.468\nVP1 C.24 159.485 -64.414 126.834\nVP1 D.24 142.475 -95.172 125.831\nVP1 E.24 118.863 -93.705 148.235\nVP1 F.24 167.645 -8.810 133.904\nVP1 A.25 179.765 -92.072 67.254\nVP1 B.25 185.944 -61.517 84.480\nVP1 C.25 200.427 -42.773 60.588\nVP1 D.25 201.734 -59.972 29.947\nVP1 E.25 188.821 -89.450 35.039\nVP1 F.25 181.411 -27.231 111.630\nVP1 A.26 212.252 -7.021 -14.689\nVP1 B.26 207.296 -5.616 -49.932\nVP1 C.26 202.258 -37.979 -57.625\nVP1 D.26 202.447 -58.107 -28.795\nVP1 E.26 208.312 -38.422 -3.502\nVP1 F.26 194.875 8.020 -89.844\nVP1 A.27 172.744 -96.412 -78.614\nVP1 B.27 180.328 -64.988 -93.567\nVP1 C.27 162.448 -66.246 -122.040\nVP1 D.27 143.627 -95.884 -123.966\nVP1 E.27 150.400 -113.196 -97.207\nVP1 F.27 189.431 -22.274 -98.654\nVP1 A.28 115.840 -52.565 -170.687\nVP1 B.28 142.308 -34.549 -155.084\nVP1 C.28 136.013 -2.963 -164.813\nVP1 D.28 106.563 -1.153 -183.938\nVP1 E.28 95.117 -31.537 -186.657\nVP1 F.28 172.601 -21.786 -125.884\nVP1 A.29 120.180 63.925 -163.666\nVP1 B.29 145.779 43.636 -149.468\nVP1 C.29 159.485 64.414 -126.834\nVP1 D.29 142.475 95.172 -125.831\nVP1 E.29 118.863 93.705 -148.235\nVP1 F.29 167.645 8.810 -133.904\nVP1 A.30 179.765 92.072 -67.254\nVP1 B.30 185.944 61.517 -84.480\nVP1 C.30 200.427 42.773 -60.588\nVP1 D.30 201.734 59.972 -29.947\nVP1 E.30 188.821 89.450 -35.039\nVP1 F.30 181.411 27.231 -111.630\nVP1 A.31 -212.252 -7.021 14.689\nVP1 B.31 -207.296 -5.616 49.932\nVP1 C.31 -202.258 -37.979 57.625\nVP1 D.31 -202.447 -58.107 28.795\nVP1 E.31 -208.312 -38.422 3.502\nVP1 F.31 -194.875 8.020 89.844\nVP1 A.32 -172.744 -96.412 78.614\nVP1 B.32 -180.328 -64.988 93.567\nVP1 C.32 -162.448 -66.246 122.040\nVP1 D.32 -143.627 -95.884 123.966\nVP1 E.32 -150.400 -113.196 97.207\nVP1 F.32 -189.431 -22.274 98.654\nVP1 A.33 -115.840 -52.565 170.687\nVP1 B.33 -142.308 -34.549 155.084\nVP1 C.33 -136.013 -2.963 164.813\nVP1 D.33 -106.563 -1.153 183.938\nVP1 E.33 -95.117 -31.537 186.657\nVP1 F.33 -172.601 -21.786 125.884\nVP1 A.34 -120.180 63.925 163.666\nVP1 B.34 -145.779 43.636 149.468\nVP1 C.34 -159.485 64.414 126.834\nVP1 D.34 -142.475 95.172 125.831\nVP1 E.34 -118.863 93.705 148.235\nVP1 F.34 -167.645 8.810 133.904\nVP1 A.35 -179.765 92.072 67.254\nVP1 B.35 -185.944 61.517 84.480\nVP1 C.35 -200.427 42.773 60.588\nVP1 D.35 -201.734 59.972 29.947\nVP1 E.35 -188.821 89.450 35.039\nVP1 F.35 -181.411 27.231 111.630\nVP1 A.36 -212.252 7.021 -14.689\nVP1 B.36 -207.296 5.616 -49.932\nVP1 C.36 -202.258 37.979 -57.625\nVP1 D.36 -202.447 58.107 -28.795\nVP1 E.36 -208.312 38.422 -3.502\nVP1 F.36 -194.875 -8.020 -89.844\nVP1 A.37 -172.744 96.412 -78.614\nVP1 B.37 -180.328 64.988 -93.567\nVP1 C.37 -162.448 66.246 -122.040\nVP1 D.37 -143.627 95.884 -123.966\nVP1 E.37 -150.400 113.196 -97.207\nVP1 F.37 -189.431 22.274 -98.654\nVP1 A.38 -115.840 52.565 -170.687\nVP1 B.38 -142.308 34.549 -155.084\nVP1 C.38 -136.013 2.963 -164.813\nVP1 D.38 -106.563 1.153 -183.938\nVP1 E.38 -95.117 31.537 -186.657\nVP1 F.38 -172.601 21.786 -125.884\nVP1 A.39 -120.180 -63.925 -163.666\nVP1 B.39 -145.779 -43.636 -149.468\nVP1 C.39 -159.485 -64.414 -126.834\nVP1 D.39 -142.475 -95.172 -125.831\nVP1 E.39 -118.863 -93.705 -148.235\nVP1 F.39 -167.645 -8.810 -133.904\nVP1 A.40 -179.765 -92.072 -67.254\nVP1 B.40 -185.944 -61.517 -84.480\nVP1 C.40 -200.427 -42.773 -60.588\nVP1 D.40 -201.734 -59.972 -29.947\nVP1 E.40 -188.821 -89.450 -35.039\nVP1 F.40 -181.411 -27.231 -111.630\nVP1 A.41 14.689 212.252 7.021\nVP1 B.41 49.932 207.296 5.616\nVP1 C.41 57.625 202.258 37.979\nVP1 D.41 28.795 202.447 58.107\nVP1 E.41 3.502 208.312 38.422\nVP1 F.41 89.844 194.875 -8.020\nVP1 A.42 78.614 172.744 96.412\nVP1 B.42 93.567 180.328 64.988\nVP1 C.42 122.040 162.448 66.246\nVP1 D.42 123.966 143.627 95.884\nVP1 E.42 97.207 150.400 113.196\nVP1 F.42 98.654 189.431 22.274\nVP1 A.43 170.687 115.840 52.565\nVP1 B.43 155.084 142.308 34.549\nVP1 C.43 164.813 136.013 2.963\nVP1 D.43 183.938 106.563 1.153\nVP1 E.43 186.657 95.117 31.537\nVP1 F.43 125.884 172.601 21.786\nVP1 A.44 163.666 120.180 -63.925\nVP1 B.44 149.468 145.779 -43.636\nVP1 C.44 126.834 159.485 -64.414\nVP1 D.44 125.831 142.475 -95.172\nVP1 E.44 148.235 118.863 -93.705\nVP1 F.44 133.904 167.645 -8.810\nVP1 A.45 67.254 179.765 -92.072\nVP1 B.45 84.480 185.944 -61.517\nVP1 C.45 60.588 200.427 -42.773\nVP1 D.45 29.947 201.734 -59.972\nVP1 E.45 35.039 188.821 -89.450\nVP1 F.45 111.630 181.411 -27.231\nVP1 A.46 -14.689 212.252 -7.021\nVP1 B.46 -49.932 207.296 -5.616\nVP1 C.46 -57.625 202.258 -37.979\nVP1 D.46 -28.795 202.447 -58.107\nVP1 E.46 -3.502 208.312 -38.422\nVP1 F.46 -89.844 194.875 8.020\nVP1 A.47 -78.614 172.744 -96.412\nVP1 B.47 -93.567 180.328 -64.988\nVP1 C.47 -122.040 162.448 -66.246\nVP1 D.47 -123.966 143.627 -95.884\nVP1 E.47 -97.207 150.400 -113.196\nVP1 F.47 -98.654 189.431 -22.274\nVP1 A.48 -170.687 115.840 -52.565\nVP1 B.48 -155.084 142.308 -34.549\nVP1 C.48 -164.813 136.013 -2.963\nVP1 D.48 -183.938 106.563 -1.153\nVP1 E.48 -186.657 95.117 -31.537\nVP1 F.48 -125.884 172.601 -21.786\nVP1 A.49 -163.666 120.180 63.925\nVP1 B.49 -149.468 145.779 43.636\nVP1 C.49 -126.834 159.485 64.414\nVP1 D.49 -125.831 142.475 95.172\nVP1 E.49 -148.235 118.863 93.705\nVP1 F.49 -133.904 167.645 8.810\nVP1 A.50 -67.254 179.765 92.072\nVP1 B.50 -84.480 185.944 61.517\nVP1 C.50 -60.588 200.427 42.773\nVP1 D.50 -29.947 201.734 59.972\nVP1 E.50 -35.039 188.821 89.450\nVP1 F.50 -111.630 181.411 27.231\nVP1 A.51 14.689 -212.252 -7.021\nVP1 B.51 49.932 -207.296 -5.616\nVP1 C.51 57.625 -202.258 -37.979\nVP1 D.51 28.795 -202.447 -58.107\nVP1 E.51 3.502 -208.312 -38.422\nVP1 F.51 89.844 -194.875 8.020\nVP1 A.52 78.614 -172.744 -96.412\nVP1 B.52 93.567 -180.328 -64.988\nVP1 C.52 122.040 -162.448 -66.246\nVP1 D.52 123.966 -143.627 -95.884\nVP1 E.52 97.207 -150.400 -113.196\nVP1 F.52 98.654 -189.431 -22.274\nVP1 A.53 170.687 -115.840 -52.565\nVP1 B.53 155.084 -142.308 -34.549\nVP1 C.53 164.813 -136.013 -2.963\nVP1 D.53 183.938 -106.563 -1.153\nVP1 E.53 186.657 -95.117 -31.537\nVP1 F.53 125.884 -172.601 -21.786\nVP1 A.54 163.666 -120.180 63.925\nVP1 B.54 149.468 -145.779 43.636\nVP1 C.54 126.834 -159.485 64.414\nVP1 D.54 125.831 -142.475 95.172\nVP1 E.54 148.235 -118.863 93.705\nVP1 F.54 133.904 -167.645 8.810\nVP1 A.55 67.254 -179.765 92.072\nVP1 B.55 84.480 -185.944 61.517\nVP1 C.55 60.588 -200.427 42.773\nVP1 D.55 29.947 -201.734 59.972\nVP1 E.55 35.039 -188.821 89.450\nVP1 F.55 111.630 -181.411 27.231\nVP1 A.56 -14.689 -212.252 7.021\nVP1 B.56 -49.932 -207.296 5.616\nVP1 C.56 -57.625 -202.258 37.979\nVP1 D.56 -28.795 -202.447 58.107\nVP1 E.56 -3.502 -208.312 38.422\nVP1 F.56 -89.844 -194.875 -8.020\nVP1 A.57 -78.614 -172.744 96.412\nVP1 B.57 -93.567 -180.328 64.988\nVP1 C.57 -122.040 -162.448 66.246\nVP1 D.57 -123.966 -143.627 95.884\nVP1 E.57 -97.207 -150.400 113.196\nVP1 F.57 -98.654 -189.431 22.274\nVP1 A.58 -170.687 -115.840 52.565\nVP1 B.58 -155.084 -142.308 34.549\nVP1 C.58 -164.813 -136.013 2.963\nVP1 D.58 -183.938 -106.563 1.153\nVP1 E.58 -186.657 -95.117 31.537\nVP1 F.58 -125.884 -172.601 21.786\nVP1 A.59 -163.666 -120.180 -63.925\nVP1 B.59 -149.468 -145.779 -43.636\nVP1 C.59 -126.834 -159.485 -64.414\nVP1 D.59 -125.831 -142.475 -95.172\nVP1 E.59 -148.235 -118.863 -93.705\nVP1 F.59 -133.904 -167.645 -8.810\nVP1 A.60 -67.254 -179.765 -92.072\nVP1 B.60 -84.480 -185.944 -61.517\nVP1 C.60 -60.588 -200.427 -42.773\nVP1 D.60 -29.947 -201.734 -59.972\nVP1 E.60 -35.039 -188.821 -89.450\nVP1 F.60 -111.630 -181.411 -27.231\n" } ], "options": [ { "label": "A", "value": "21.32", "unit": "nm" }, { "label": "B", "value": "42.92", "unit": "nm" }, { "label": "C", "value": "55.04", "unit": "nm" }, { "label": "D", "value": "73.53", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-1SVA", "family": "assembly_rg", "ability": "perception", "question": "The table lists the Cα centroid of every VP1 chain of the simian virus 40 capsid (PDB 1SVA), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (VP1), copy, x, y, z (angstrom). Select all points labelled VP1. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每条 VP1 链一个 Cα 质心 × 60 个操作；VP2/VP3 与 DNA 未包含；晶体结构 3.1 Å。", "inputs": [ { "name": "1SVA-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1SVA simian virus 40 capsid: CA centroid of every protein chain of assembly 1 (6 chains x 60 deposited operators); columns: component copy x y z (angstrom)\nVP1 A.01 7.021 14.689 212.252\nVP1 B.01 5.616 49.932 207.296\nVP1 C.01 37.979 57.625 202.258\nVP1 D.01 58.107 28.795 202.447\nVP1 E.01 38.422 3.502 208.312\nVP1 F.01 -8.020 89.844 194.875\nVP1 A.02 96.412 78.614 172.744\nVP1 B.02 64.988 93.567 180.328\nVP1 C.02 66.246 122.040 162.448\nVP1 D.02 95.884 123.966 143.627\nVP1 E.02 113.196 97.207 150.400\nVP1 F.02 22.274 98.654 189.431\nVP1 A.03 52.565 170.687 115.840\nVP1 B.03 34.549 155.084 142.308\nVP1 C.03 2.963 164.813 136.013\nVP1 D.03 1.153 183.938 106.563\nVP1 E.03 31.537 186.657 95.117\nVP1 F.03 21.786 125.884 172.601\nVP1 A.04 -63.925 163.666 120.180\nVP1 B.04 -43.636 149.468 145.779\nVP1 C.04 -64.414 126.834 159.485\nVP1 D.04 -95.172 125.831 142.475\nVP1 E.04 -93.705 148.235 118.863\nVP1 F.04 -8.810 133.904 167.645\nVP1 A.05 -92.072 67.254 179.765\nVP1 B.05 -61.517 84.480 185.944\nVP1 C.05 -42.773 60.588 200.427\nVP1 D.05 -59.972 29.947 201.734\nVP1 E.05 -89.450 35.039 188.821\nVP1 F.05 -27.231 111.630 181.411\nVP1 A.06 -7.021 -14.689 212.252\nVP1 B.06 -5.616 -49.932 207.296\nVP1 C.06 -37.979 -57.625 202.258\nVP1 D.06 -58.107 -28.795 202.447\nVP1 E.06 -38.422 -3.502 208.312\nVP1 F.06 8.020 -89.844 194.875\nVP1 A.07 -96.412 -78.614 172.744\nVP1 B.07 -64.988 -93.567 180.328\nVP1 C.07 -66.246 -122.040 162.448\nVP1 D.07 -95.884 -123.966 143.627\nVP1 E.07 -113.196 -97.207 150.400\nVP1 F.07 -22.274 -98.654 189.431\nVP1 A.08 -52.565 -170.687 115.840\nVP1 B.08 -34.549 -155.084 142.308\nVP1 C.08 -2.963 -164.813 136.013\nVP1 D.08 -1.153 -183.938 106.563\nVP1 E.08 -31.537 -186.657 95.117\nVP1 F.08 -21.786 -125.884 172.601\nVP1 A.09 63.925 -163.666 120.180\nVP1 B.09 43.636 -149.468 145.779\nVP1 C.09 64.414 -126.834 159.485\nVP1 D.09 95.172 -125.831 142.475\nVP1 E.09 93.705 -148.235 118.863\nVP1 F.09 8.810 -133.904 167.645\nVP1 A.10 92.072 -67.254 179.765\nVP1 B.10 61.517 -84.480 185.944\nVP1 C.10 42.773 -60.588 200.427\nVP1 D.10 59.972 -29.947 201.734\nVP1 E.10 89.450 -35.039 188.821\nVP1 F.10 27.231 -111.630 181.411\nVP1 A.11 -7.021 14.689 -212.252\nVP1 B.11 -5.616 49.932 -207.296\nVP1 C.11 -37.979 57.625 -202.258\nVP1 D.11 -58.107 28.795 -202.447\nVP1 E.11 -38.422 3.502 -208.312\nVP1 F.11 8.020 89.844 -194.875\nVP1 A.12 -96.412 78.614 -172.744\nVP1 B.12 -64.988 93.567 -180.328\nVP1 C.12 -66.246 122.040 -162.448\nVP1 D.12 -95.884 123.966 -143.627\nVP1 E.12 -113.196 97.207 -150.400\nVP1 F.12 -22.274 98.654 -189.431\nVP1 A.13 -52.565 170.687 -115.840\nVP1 B.13 -34.549 155.084 -142.308\nVP1 C.13 -2.963 164.813 -136.013\nVP1 D.13 -1.153 183.938 -106.563\nVP1 E.13 -31.537 186.657 -95.117\nVP1 F.13 -21.786 125.884 -172.601\nVP1 A.14 63.925 163.666 -120.180\nVP1 B.14 43.636 149.468 -145.779\nVP1 C.14 64.414 126.834 -159.485\nVP1 D.14 95.172 125.831 -142.475\nVP1 E.14 93.705 148.235 -118.863\nVP1 F.14 8.810 133.904 -167.645\nVP1 A.15 92.072 67.254 -179.765\nVP1 B.15 61.517 84.480 -185.944\nVP1 C.15 42.773 60.588 -200.427\nVP1 D.15 59.972 29.947 -201.734\nVP1 E.15 89.450 35.039 -188.821\nVP1 F.15 27.231 111.630 -181.411\nVP1 A.16 7.021 -14.689 -212.252\nVP1 B.16 5.616 -49.932 -207.296\nVP1 C.16 37.979 -57.625 -202.258\nVP1 D.16 58.107 -28.795 -202.447\nVP1 E.16 38.422 -3.502 -208.312\nVP1 F.16 -8.020 -89.844 -194.875\nVP1 A.17 96.412 -78.614 -172.744\nVP1 B.17 64.988 -93.567 -180.328\nVP1 C.17 66.246 -122.040 -162.448\nVP1 D.17 95.884 -123.966 -143.627\nVP1 E.17 113.196 -97.207 -150.400\nVP1 F.17 22.274 -98.654 -189.431\nVP1 A.18 52.565 -170.687 -115.840\nVP1 B.18 34.549 -155.084 -142.308\nVP1 C.18 2.963 -164.813 -136.013\nVP1 D.18 1.153 -183.938 -106.563\nVP1 E.18 31.537 -186.657 -95.117\nVP1 F.18 21.786 -125.884 -172.601\nVP1 A.19 -63.925 -163.666 -120.180\nVP1 B.19 -43.636 -149.468 -145.779\nVP1 C.19 -64.414 -126.834 -159.485\nVP1 D.19 -95.172 -125.831 -142.475\nVP1 E.19 -93.705 -148.235 -118.863\nVP1 F.19 -8.810 -133.904 -167.645\nVP1 A.20 -92.072 -67.254 -179.765\nVP1 B.20 -61.517 -84.480 -185.944\nVP1 C.20 -42.773 -60.588 -200.427\nVP1 D.20 -59.972 -29.947 -201.734\nVP1 E.20 -89.450 -35.039 -188.821\nVP1 F.20 -27.231 -111.630 -181.411\nVP1 A.21 212.252 7.021 14.689\nVP1 B.21 207.296 5.616 49.932\nVP1 C.21 202.258 37.979 57.625\nVP1 D.21 202.447 58.107 28.795\nVP1 E.21 208.312 38.422 3.502\nVP1 F.21 194.875 -8.020 89.844\nVP1 A.22 172.744 96.412 78.614\nVP1 B.22 180.328 64.988 93.567\nVP1 C.22 162.448 66.246 122.040\nVP1 D.22 143.627 95.884 123.966\nVP1 E.22 150.400 113.196 97.207\nVP1 F.22 189.431 22.274 98.654\nVP1 A.23 115.840 52.565 170.687\nVP1 B.23 142.308 34.549 155.084\nVP1 C.23 136.013 2.963 164.813\nVP1 D.23 106.563 1.153 183.938\nVP1 E.23 95.117 31.537 186.657\nVP1 F.23 172.601 21.786 125.884\nVP1 A.24 120.180 -63.925 163.666\nVP1 B.24 145.779 -43.636 149.468\nVP1 C.24 159.485 -64.414 126.834\nVP1 D.24 142.475 -95.172 125.831\nVP1 E.24 118.863 -93.705 148.235\nVP1 F.24 167.645 -8.810 133.904\nVP1 A.25 179.765 -92.072 67.254\nVP1 B.25 185.944 -61.517 84.480\nVP1 C.25 200.427 -42.773 60.588\nVP1 D.25 201.734 -59.972 29.947\nVP1 E.25 188.821 -89.450 35.039\nVP1 F.25 181.411 -27.231 111.630\nVP1 A.26 212.252 -7.021 -14.689\nVP1 B.26 207.296 -5.616 -49.932\nVP1 C.26 202.258 -37.979 -57.625\nVP1 D.26 202.447 -58.107 -28.795\nVP1 E.26 208.312 -38.422 -3.502\nVP1 F.26 194.875 8.020 -89.844\nVP1 A.27 172.744 -96.412 -78.614\nVP1 B.27 180.328 -64.988 -93.567\nVP1 C.27 162.448 -66.246 -122.040\nVP1 D.27 143.627 -95.884 -123.966\nVP1 E.27 150.400 -113.196 -97.207\nVP1 F.27 189.431 -22.274 -98.654\nVP1 A.28 115.840 -52.565 -170.687\nVP1 B.28 142.308 -34.549 -155.084\nVP1 C.28 136.013 -2.963 -164.813\nVP1 D.28 106.563 -1.153 -183.938\nVP1 E.28 95.117 -31.537 -186.657\nVP1 F.28 172.601 -21.786 -125.884\nVP1 A.29 120.180 63.925 -163.666\nVP1 B.29 145.779 43.636 -149.468\nVP1 C.29 159.485 64.414 -126.834\nVP1 D.29 142.475 95.172 -125.831\nVP1 E.29 118.863 93.705 -148.235\nVP1 F.29 167.645 8.810 -133.904\nVP1 A.30 179.765 92.072 -67.254\nVP1 B.30 185.944 61.517 -84.480\nVP1 C.30 200.427 42.773 -60.588\nVP1 D.30 201.734 59.972 -29.947\nVP1 E.30 188.821 89.450 -35.039\nVP1 F.30 181.411 27.231 -111.630\nVP1 A.31 -212.252 -7.021 14.689\nVP1 B.31 -207.296 -5.616 49.932\nVP1 C.31 -202.258 -37.979 57.625\nVP1 D.31 -202.447 -58.107 28.795\nVP1 E.31 -208.312 -38.422 3.502\nVP1 F.31 -194.875 8.020 89.844\nVP1 A.32 -172.744 -96.412 78.614\nVP1 B.32 -180.328 -64.988 93.567\nVP1 C.32 -162.448 -66.246 122.040\nVP1 D.32 -143.627 -95.884 123.966\nVP1 E.32 -150.400 -113.196 97.207\nVP1 F.32 -189.431 -22.274 98.654\nVP1 A.33 -115.840 -52.565 170.687\nVP1 B.33 -142.308 -34.549 155.084\nVP1 C.33 -136.013 -2.963 164.813\nVP1 D.33 -106.563 -1.153 183.938\nVP1 E.33 -95.117 -31.537 186.657\nVP1 F.33 -172.601 -21.786 125.884\nVP1 A.34 -120.180 63.925 163.666\nVP1 B.34 -145.779 43.636 149.468\nVP1 C.34 -159.485 64.414 126.834\nVP1 D.34 -142.475 95.172 125.831\nVP1 E.34 -118.863 93.705 148.235\nVP1 F.34 -167.645 8.810 133.904\nVP1 A.35 -179.765 92.072 67.254\nVP1 B.35 -185.944 61.517 84.480\nVP1 C.35 -200.427 42.773 60.588\nVP1 D.35 -201.734 59.972 29.947\nVP1 E.35 -188.821 89.450 35.039\nVP1 F.35 -181.411 27.231 111.630\nVP1 A.36 -212.252 7.021 -14.689\nVP1 B.36 -207.296 5.616 -49.932\nVP1 C.36 -202.258 37.979 -57.625\nVP1 D.36 -202.447 58.107 -28.795\nVP1 E.36 -208.312 38.422 -3.502\nVP1 F.36 -194.875 -8.020 -89.844\nVP1 A.37 -172.744 96.412 -78.614\nVP1 B.37 -180.328 64.988 -93.567\nVP1 C.37 -162.448 66.246 -122.040\nVP1 D.37 -143.627 95.884 -123.966\nVP1 E.37 -150.400 113.196 -97.207\nVP1 F.37 -189.431 22.274 -98.654\nVP1 A.38 -115.840 52.565 -170.687\nVP1 B.38 -142.308 34.549 -155.084\nVP1 C.38 -136.013 2.963 -164.813\nVP1 D.38 -106.563 1.153 -183.938\nVP1 E.38 -95.117 31.537 -186.657\nVP1 F.38 -172.601 21.786 -125.884\nVP1 A.39 -120.180 -63.925 -163.666\nVP1 B.39 -145.779 -43.636 -149.468\nVP1 C.39 -159.485 -64.414 -126.834\nVP1 D.39 -142.475 -95.172 -125.831\nVP1 E.39 -118.863 -93.705 -148.235\nVP1 F.39 -167.645 -8.810 -133.904\nVP1 A.40 -179.765 -92.072 -67.254\nVP1 B.40 -185.944 -61.517 -84.480\nVP1 C.40 -200.427 -42.773 -60.588\nVP1 D.40 -201.734 -59.972 -29.947\nVP1 E.40 -188.821 -89.450 -35.039\nVP1 F.40 -181.411 -27.231 -111.630\nVP1 A.41 14.689 212.252 7.021\nVP1 B.41 49.932 207.296 5.616\nVP1 C.41 57.625 202.258 37.979\nVP1 D.41 28.795 202.447 58.107\nVP1 E.41 3.502 208.312 38.422\nVP1 F.41 89.844 194.875 -8.020\nVP1 A.42 78.614 172.744 96.412\nVP1 B.42 93.567 180.328 64.988\nVP1 C.42 122.040 162.448 66.246\nVP1 D.42 123.966 143.627 95.884\nVP1 E.42 97.207 150.400 113.196\nVP1 F.42 98.654 189.431 22.274\nVP1 A.43 170.687 115.840 52.565\nVP1 B.43 155.084 142.308 34.549\nVP1 C.43 164.813 136.013 2.963\nVP1 D.43 183.938 106.563 1.153\nVP1 E.43 186.657 95.117 31.537\nVP1 F.43 125.884 172.601 21.786\nVP1 A.44 163.666 120.180 -63.925\nVP1 B.44 149.468 145.779 -43.636\nVP1 C.44 126.834 159.485 -64.414\nVP1 D.44 125.831 142.475 -95.172\nVP1 E.44 148.235 118.863 -93.705\nVP1 F.44 133.904 167.645 -8.810\nVP1 A.45 67.254 179.765 -92.072\nVP1 B.45 84.480 185.944 -61.517\nVP1 C.45 60.588 200.427 -42.773\nVP1 D.45 29.947 201.734 -59.972\nVP1 E.45 35.039 188.821 -89.450\nVP1 F.45 111.630 181.411 -27.231\nVP1 A.46 -14.689 212.252 -7.021\nVP1 B.46 -49.932 207.296 -5.616\nVP1 C.46 -57.625 202.258 -37.979\nVP1 D.46 -28.795 202.447 -58.107\nVP1 E.46 -3.502 208.312 -38.422\nVP1 F.46 -89.844 194.875 8.020\nVP1 A.47 -78.614 172.744 -96.412\nVP1 B.47 -93.567 180.328 -64.988\nVP1 C.47 -122.040 162.448 -66.246\nVP1 D.47 -123.966 143.627 -95.884\nVP1 E.47 -97.207 150.400 -113.196\nVP1 F.47 -98.654 189.431 -22.274\nVP1 A.48 -170.687 115.840 -52.565\nVP1 B.48 -155.084 142.308 -34.549\nVP1 C.48 -164.813 136.013 -2.963\nVP1 D.48 -183.938 106.563 -1.153\nVP1 E.48 -186.657 95.117 -31.537\nVP1 F.48 -125.884 172.601 -21.786\nVP1 A.49 -163.666 120.180 63.925\nVP1 B.49 -149.468 145.779 43.636\nVP1 C.49 -126.834 159.485 64.414\nVP1 D.49 -125.831 142.475 95.172\nVP1 E.49 -148.235 118.863 93.705\nVP1 F.49 -133.904 167.645 8.810\nVP1 A.50 -67.254 179.765 92.072\nVP1 B.50 -84.480 185.944 61.517\nVP1 C.50 -60.588 200.427 42.773\nVP1 D.50 -29.947 201.734 59.972\nVP1 E.50 -35.039 188.821 89.450\nVP1 F.50 -111.630 181.411 27.231\nVP1 A.51 14.689 -212.252 -7.021\nVP1 B.51 49.932 -207.296 -5.616\nVP1 C.51 57.625 -202.258 -37.979\nVP1 D.51 28.795 -202.447 -58.107\nVP1 E.51 3.502 -208.312 -38.422\nVP1 F.51 89.844 -194.875 8.020\nVP1 A.52 78.614 -172.744 -96.412\nVP1 B.52 93.567 -180.328 -64.988\nVP1 C.52 122.040 -162.448 -66.246\nVP1 D.52 123.966 -143.627 -95.884\nVP1 E.52 97.207 -150.400 -113.196\nVP1 F.52 98.654 -189.431 -22.274\nVP1 A.53 170.687 -115.840 -52.565\nVP1 B.53 155.084 -142.308 -34.549\nVP1 C.53 164.813 -136.013 -2.963\nVP1 D.53 183.938 -106.563 -1.153\nVP1 E.53 186.657 -95.117 -31.537\nVP1 F.53 125.884 -172.601 -21.786\nVP1 A.54 163.666 -120.180 63.925\nVP1 B.54 149.468 -145.779 43.636\nVP1 C.54 126.834 -159.485 64.414\nVP1 D.54 125.831 -142.475 95.172\nVP1 E.54 148.235 -118.863 93.705\nVP1 F.54 133.904 -167.645 8.810\nVP1 A.55 67.254 -179.765 92.072\nVP1 B.55 84.480 -185.944 61.517\nVP1 C.55 60.588 -200.427 42.773\nVP1 D.55 29.947 -201.734 59.972\nVP1 E.55 35.039 -188.821 89.450\nVP1 F.55 111.630 -181.411 27.231\nVP1 A.56 -14.689 -212.252 7.021\nVP1 B.56 -49.932 -207.296 5.616\nVP1 C.56 -57.625 -202.258 37.979\nVP1 D.56 -28.795 -202.447 58.107\nVP1 E.56 -3.502 -208.312 38.422\nVP1 F.56 -89.844 -194.875 -8.020\nVP1 A.57 -78.614 -172.744 96.412\nVP1 B.57 -93.567 -180.328 64.988\nVP1 C.57 -122.040 -162.448 66.246\nVP1 D.57 -123.966 -143.627 95.884\nVP1 E.57 -97.207 -150.400 113.196\nVP1 F.57 -98.654 -189.431 22.274\nVP1 A.58 -170.687 -115.840 52.565\nVP1 B.58 -155.084 -142.308 34.549\nVP1 C.58 -164.813 -136.013 2.963\nVP1 D.58 -183.938 -106.563 1.153\nVP1 E.58 -186.657 -95.117 31.537\nVP1 F.58 -125.884 -172.601 21.786\nVP1 A.59 -163.666 -120.180 -63.925\nVP1 B.59 -149.468 -145.779 -43.636\nVP1 C.59 -126.834 -159.485 -64.414\nVP1 D.59 -125.831 -142.475 -95.172\nVP1 E.59 -148.235 -118.863 -93.705\nVP1 F.59 -133.904 -167.645 -8.810\nVP1 A.60 -67.254 -179.765 -92.072\nVP1 B.60 -84.480 -185.944 -61.517\nVP1 C.60 -60.588 -200.427 -42.773\nVP1 D.60 -29.947 -201.734 -59.972\nVP1 E.60 -35.039 -188.821 -89.450\nVP1 F.60 -111.630 -181.411 -27.231\n" } ], "options": [ { "label": "A", "value": "21.32", "unit": "nm" }, { "label": "B", "value": "27.52", "unit": "nm" }, { "label": "C", "value": "55.04", "unit": "nm" }, { "label": "D", "value": "73.53", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-EXT-2FT1", "family": "assembly_extent", "ability": "perception", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Select all points labelled gp5. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "inputs": [ { "name": "2FT1-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "2FT1 bacteriophage HK97 head II capsid: CA centroid of every protein chain of assembly 1 (7 chains x 60 deposited operators); columns: component copy x y z (angstrom)\ngp5 A.01 395.422 9.559 -40.932\ngp5 B.01 408.676 48.241 -37.948\ngp5 C.01 408.029 72.895 -70.202\ngp5 D.01 390.217 60.395 -104.365\ngp5 E.01 373.347 23.686 -105.500\ngp5 F.01 377.055 -0.519 -77.928\ngp5 G.01 380.015 -40.788 -27.889\ngp5 A.02 390.336 3.422 47.254\ngp5 B.02 383.938 22.060 83.205\ngp5 C.02 397.018 59.981 89.485\ngp5 D.02 412.692 80.929 58.565\ngp5 E.02 414.807 63.626 22.102\ngp5 F.02 406.747 28.045 16.725\ngp5 G.02 388.417 -32.800 6.923\ngp5 A.03 329.413 -57.736 66.957\ngp5 B.03 294.611 -67.305 86.403\ngp5 C.03 286.126 -51.307 122.743\ngp5 D.03 310.236 -22.472 137.836\ngp5 E.03 342.129 -10.173 116.272\ngp5 F.03 352.499 -27.017 85.150\ngp5 G.03 367.667 -53.809 28.703\ngp5 A.04 296.846 -89.397 -9.051\ngp5 B.04 264.142 -96.355 -32.775\ngp5 C.04 228.602 -107.173 -16.391\ngp5 D.04 224.439 -106.911 23.898\ngp5 E.04 255.752 -95.723 46.871\ngp5 F.04 289.281 -89.613 32.786\ngp5 G.04 346.441 -74.781 7.351\ngp5 A.05 337.642 -47.807 -75.730\ngp5 B.05 334.638 -24.944 -109.628\ngp5 C.05 303.942 -30.413 -135.637\ngp5 D.05 273.871 -55.697 -125.790\ngp5 E.05 275.046 -74.797 -90.192\ngp5 F.05 304.457 -73.236 -68.002\ngp5 G.05 354.072 -66.734 -27.625\ngp5 A.06 220.515 1.584 -228.376\ngp5 B.06 187.151 -16.987 -213.450\ngp5 C.06 190.249 -44.093 -183.379\ngp5 D.06 226.042 -49.574 -165.231\ngp5 E.06 257.842 -27.795 -177.390\ngp5 F.06 256.539 -5.995 -207.104\ngp5 G.06 252.623 35.230 -256.292\ngp5 A.07 170.118 63.204 -267.149\ngp5 B.07 135.663 85.419 -266.719\ngp5 C.07 100.791 69.290 -253.591\ngp5 D.07 101.058 32.401 -236.868\ngp5 E.07 136.100 12.547 -233.495\ngp5 F.07 167.294 24.993 -248.722\ngp5 G.07 222.318 49.145 -271.598\ngp5 A.08 218.644 136.759 -275.813\ngp5 B.08 222.979 176.796 -268.124\ngp5 C.08 190.759 201.502 -268.213\ngp5 D.08 153.641 185.675 -271.722\ngp5 E.08 149.528 145.595 -274.900\ngp5 F.08 178.491 123.107 -278.807\ngp5 G.08 229.365 83.857 -281.174\ngp5 A.09 299.033 120.599 -242.394\ngp5 B.09 328.430 130.863 -215.724\ngp5 C.09 335.820 169.831 -207.039\ngp5 D.09 311.122 198.429 -221.625\ngp5 E.09 279.570 187.481 -244.385\ngp5 F.09 274.656 152.756 -255.784\ngp5 G.09 264.025 91.396 -271.786\ngp5 A.10 300.189 37.056 -213.076\ngp5 B.10 306.287 11.099 -181.933\ngp5 C.10 335.505 18.045 -154.609\ngp5 D.10 355.869 53.037 -155.810\ngp5 E.10 346.512 80.320 -184.121\ngp5 F.10 322.892 72.967 -211.469\ngp5 G.10 278.399 61.343 -256.408\ngp5 A.11 1.584 220.515 228.376\ngp5 B.11 -16.987 187.151 213.450\ngp5 C.11 -44.093 190.249 183.379\ngp5 D.11 -49.574 226.042 165.231\ngp5 E.11 -27.795 257.842 177.390\ngp5 F.11 -5.995 256.539 207.104\ngp5 G.11 35.230 252.623 256.292\ngp5 A.12 63.204 170.118 267.149\ngp5 B.12 85.419 135.663 266.719\ngp5 C.12 69.290 100.791 253.591\ngp5 D.12 32.401 101.058 236.868\ngp5 E.12 12.547 136.100 233.495\ngp5 F.12 24.993 167.294 248.722\ngp5 G.12 49.145 222.318 271.598\ngp5 A.13 136.759 218.644 275.813\ngp5 B.13 176.796 222.979 268.124\ngp5 C.13 201.502 190.759 268.213\ngp5 D.13 185.675 153.641 271.722\ngp5 E.13 145.595 149.528 274.900\ngp5 F.13 123.107 178.491 278.807\ngp5 G.13 83.857 229.365 281.174\ngp5 A.14 120.599 299.033 242.394\ngp5 B.14 130.863 328.430 215.724\ngp5 C.14 169.831 335.820 207.039\ngp5 D.14 198.429 311.122 221.625\ngp5 E.14 187.481 279.570 244.385\ngp5 F.14 152.756 274.656 255.784\ngp5 G.14 91.396 264.025 271.786\ngp5 A.15 37.056 300.189 213.076\ngp5 B.15 11.099 306.287 181.933\ngp5 C.15 18.045 335.505 154.609\ngp5 D.15 53.037 355.869 155.810\ngp5 E.15 80.320 346.512 184.121\ngp5 F.15 72.967 322.892 211.469\ngp5 G.15 61.343 278.399 256.408\ngp5 A.16 9.559 395.422 40.932\ngp5 B.16 48.241 408.676 37.948\ngp5 C.16 72.895 408.029 70.202\ngp5 D.16 60.395 390.217 104.365\ngp5 E.16 23.686 373.347 105.500\ngp5 F.16 -0.519 377.055 77.928\ngp5 G.16 -40.788 380.015 27.889\ngp5 A.17 3.422 390.336 -47.254\ngp5 B.17 22.060 383.938 -83.205\ngp5 C.17 59.981 397.018 -89.485\ngp5 D.17 80.929 412.692 -58.565\ngp5 E.17 63.626 414.807 -22.102\ngp5 F.17 28.045 406.747 -16.725\ngp5 G.17 -32.800 388.417 -6.923\ngp5 A.18 -57.736 329.413 -66.957\ngp5 B.18 -67.305 294.611 -86.403\ngp5 C.18 -51.307 286.126 -122.743\ngp5 D.18 -22.472 310.236 -137.836\ngp5 E.18 -10.173 342.129 -116.272\ngp5 F.18 -27.017 352.499 -85.150\ngp5 G.18 -53.809 367.667 -28.703\ngp5 A.19 -89.397 296.846 9.051\ngp5 B.19 -96.355 264.142 32.775\ngp5 C.19 -107.173 228.602 16.391\ngp5 D.19 -106.911 224.439 -23.898\ngp5 E.19 -95.723 255.752 -46.871\ngp5 F.19 -89.613 289.281 -32.786\ngp5 G.19 -74.781 346.441 -7.351\ngp5 A.20 -47.807 337.642 75.730\ngp5 B.20 -24.944 334.638 109.628\ngp5 C.20 -30.413 303.942 135.637\ngp5 D.20 -55.697 273.871 125.790\ngp5 E.20 -74.797 275.046 90.192\ngp5 F.20 -73.236 304.457 68.002\ngp5 G.20 -66.734 354.072 27.625\ngp5 A.21 426.086 244.816 -4.306\ngp5 B.21 423.818 223.318 30.530\ngp5 C.21 409.628 240.405 64.518\ngp5 D.21 393.682 277.601 62.852\ngp5 E.21 392.125 296.800 27.322\ngp5 F.21 408.339 283.429 -2.979\ngp5 G.21 432.915 257.723 -56.547\ngp5 A.22 435.198 170.136 -50.996\ngp5 B.22 426.879 130.177 -54.857\ngp5 C.22 425.169 106.133 -22.185\ngp5 D.22 427.502 122.639 14.730\ngp5 E.22 431.326 162.725 18.185\ngp5 F.22 436.851 184.540 -11.029\ngp5 G.22 442.060 222.694 -62.520\ngp5 A.23 405.375 185.308 -132.976\ngp5 B.23 379.707 174.971 -163.227\ngp5 C.23 370.537 136.038 -170.202\ngp5 D.23 383.534 107.668 -144.379\ngp5 E.23 405.223 118.809 -112.147\ngp5 F.23 417.118 153.398 -107.452\ngp5 G.23 433.923 214.638 -97.379\ngp5 A.24 377.831 269.366 -136.952\ngp5 B.24 347.493 295.797 -144.816\ngp5 C.24 321.230 288.793 -174.978\ngp5 D.24 322.539 253.378 -194.590\ngp5 E.24 349.891 225.744 -183.560\ngp5 F.24 376.410 233.040 -158.996\ngp5 G.24 419.749 244.687 -112.950\ngp5 A.25 390.631 306.144 -57.429\ngp5 B.25 374.755 325.677 -25.068\ngp5 C.25 345.390 353.296 -29.913\ngp5 D.25 328.811 358.402 -66.515\ngp5 E.25 341.796 335.748 -97.363\ngp5 F.25 370.984 313.403 -94.428\ngp5 G.25 419.127 271.315 -87.714\ngp5 A.26 244.816 426.086 4.306\ngp5 B.26 223.318 423.818 -30.530\ngp5 C.26 240.405 409.628 -64.518\ngp5 D.26 277.601 393.682 -62.852\ngp5 E.26 296.800 392.125 -27.322\ngp5 F.26 283.429 408.339 2.979\ngp5 G.26 257.723 432.915 56.547\ngp5 A.27 170.136 435.198 50.996\ngp5 B.27 130.177 426.879 54.857\ngp5 C.27 106.133 425.169 22.185\ngp5 D.27 122.639 427.502 -14.730\ngp5 E.27 162.725 431.326 -18.185\ngp5 F.27 184.540 436.851 11.029\ngp5 G.27 222.694 442.060 62.520\ngp5 A.28 185.308 405.375 132.976\ngp5 B.28 174.971 379.707 163.227\ngp5 C.28 136.038 370.537 170.202\ngp5 D.28 107.668 383.534 144.379\ngp5 E.28 118.809 405.223 112.147\ngp5 F.28 153.398 417.118 107.452\ngp5 G.28 214.638 433.923 97.379\ngp5 A.29 269.366 377.831 136.952\ngp5 B.29 295.797 347.493 144.816\ngp5 C.29 288.793 321.230 174.978\ngp5 D.29 253.378 322.539 194.590\ngp5 E.29 225.744 349.891 183.560\ngp5 F.29 233.040 376.410 158.996\ngp5 G.29 244.687 419.749 112.950\ngp5 A.30 306.144 390.631 57.429\ngp5 B.30 325.677 374.755 25.068\ngp5 C.30 353.296 345.390 29.913\ngp5 D.30 358.402 328.811 66.515\ngp5 E.30 335.748 341.796 97.363\ngp5 F.30 313.403 370.984 94.428\ngp5 G.30 271.315 419.127 87.714\ngp5 A.31 19.997 -63.819 -113.733\ngp5 B.31 13.820 -33.876 -141.048\ngp5 C.31 -16.060 -6.893 -135.789\ngp5 D.31 -37.103 -7.100 -101.182\ngp5 E.31 -27.752 -34.094 -72.594\ngp5 F.31 -3.458 -61.230 -78.367\ngp5 G.31 42.129 -105.687 -87.286\ngp5 A.32 100.658 -78.912 -146.994\ngp5 B.32 134.095 -64.070 -165.501\ngp5 C.32 130.962 -35.184 -193.862\ngp5 D.32 94.940 -18.001 -200.773\ngp5 E.32 62.948 -29.918 -179.142\ngp5 F.32 64.388 -58.699 -156.132\ngp5 G.32 68.424 -106.098 -112.874\ngp5 A.33 150.540 -114.143 -82.878\ngp5 B.33 184.521 -112.119 -60.030\ngp5 C.33 219.451 -98.945 -75.996\ngp5 D.33 219.607 -83.729 -113.533\ngp5 E.33 184.917 -81.870 -134.186\ngp5 F.33 153.779 -97.214 -121.743\ngp5 G.33 98.733 -120.213 -97.760\ngp5 A.34 100.707 -120.825 -9.992\ngp5 B.34 95.412 -111.621 29.607\ngp5 C.34 127.118 -110.061 54.921\ngp5 D.34 164.612 -113.449 39.976\ngp5 E.34 169.599 -118.153 0.146\ngp5 F.34 141.180 -123.549 -22.726\ngp5 G.34 91.170 -128.526 -62.832\ngp5 A.35 20.027 -89.722 -29.062\ngp5 B.35 -10.087 -63.264 -20.465\ngp5 C.35 -18.435 -53.170 17.967\ngp5 D.35 5.956 -66.090 47.610\ngp5 E.35 38.162 -88.626 38.213\ngp5 F.35 44.002 -101.310 4.082\ngp5 G.35 56.188 -119.549 -56.358\ngp5 A.36 -63.819 19.997 113.733\ngp5 B.36 -33.876 13.820 141.048\ngp5 C.36 -6.893 -16.060 135.789\ngp5 D.36 -7.100 -37.103 101.182\ngp5 E.36 -34.094 -27.752 72.594\ngp5 F.36 -61.230 -3.458 78.367\ngp5 G.36 -105.687 42.129 87.286\ngp5 A.37 -78.912 100.658 146.994\ngp5 B.37 -64.070 134.095 165.501\ngp5 C.37 -35.184 130.962 193.862\ngp5 D.37 -18.001 94.940 200.773\ngp5 E.37 -29.918 62.948 179.142\ngp5 F.37 -58.699 64.388 156.132\ngp5 G.37 -106.098 68.424 112.874\ngp5 A.38 -114.143 150.540 82.878\ngp5 B.38 -112.119 184.521 60.030\ngp5 C.38 -98.945 219.451 75.996\ngp5 D.38 -83.729 219.607 113.533\ngp5 E.38 -81.870 184.917 134.186\ngp5 F.38 -97.214 153.779 121.743\ngp5 G.38 -120.213 98.733 97.760\ngp5 A.39 -120.825 100.707 9.992\ngp5 B.39 -111.621 95.412 -29.607\ngp5 C.39 -110.061 127.118 -54.921\ngp5 D.39 -113.449 164.612 -39.976\ngp5 E.39 -118.153 169.599 -0.146\ngp5 F.39 -123.549 141.180 22.726\ngp5 G.39 -128.526 91.170 62.832\ngp5 A.40 -89.722 20.027 29.062\ngp5 B.40 -63.264 -10.087 20.465\ngp5 C.40 -53.170 -18.435 -17.967\ngp5 D.40 -66.090 5.956 -47.610\ngp5 E.40 -88.626 38.162 -38.213\ngp5 F.40 -101.310 44.002 -4.082\ngp5 G.40 -119.549 56.188 56.358\ngp5 A.41 368.990 101.184 179.372\ngp5 B.41 379.642 80.553 145.583\ngp5 C.41 364.531 43.583 138.270\ngp5 D.41 335.512 28.890 162.407\ngp5 E.41 322.149 51.464 193.152\ngp5 F.41 338.170 83.314 202.576\ngp5 G.41 363.541 140.859 215.958\ngp5 A.42 399.818 176.448 144.368\ngp5 B.42 406.974 198.974 110.869\ngp5 C.42 418.830 181.396 76.242\ngp5 D.42 419.438 140.975 73.716\ngp5 E.42 408.066 119.058 105.712\ngp5 F.42 401.003 134.353 138.515\ngp5 G.42 384.520 161.761 194.294\ngp5 A.43 356.114 243.856 181.603\ngp5 B.43 332.660 277.134 176.778\ngp5 C.43 338.243 301.993 145.164\ngp5 D.43 364.320 291.459 116.016\ngp5 E.43 384.083 256.333 119.009\ngp5 F.43 382.358 235.317 149.261\ngp5 G.43 375.638 196.845 200.339\ngp5 A.44 298.276 210.252 239.619\ngp5 B.44 259.399 207.019 252.225\ngp5 C.44 234.139 238.713 249.788\ngp5 D.44 246.329 272.378 230.850\ngp5 E.44 283.343 273.580 214.667\ngp5 F.44 308.002 246.677 219.964\ngp5 G.44 349.171 197.626 225.739\ngp5 A.45 306.234 122.076 238.240\ngp5 B.45 288.435 85.525 232.946\ngp5 C.45 250.386 79.007 245.527\ngp5 D.45 228.525 110.101 259.521\ngp5 E.45 245.066 146.964 260.490\ngp5 F.45 280.692 152.734 252.914\ngp5 G.45 341.694 163.025 235.392\ngp5 A.46 134.979 21.927 248.282\ngp5 B.46 111.663 55.222 253.631\ngp5 C.46 128.318 90.648 264.411\ngp5 D.46 168.661 94.018 265.704\ngp5 E.46 191.425 62.042 256.072\ngp5 F.46 176.919 28.677 250.050\ngp5 G.46 150.945 -28.265 235.315\ngp5 A.47 69.212 -18.397 204.821\ngp5 B.47 36.329 -15.197 180.545\ngp5 C.47 10.750 16.104 184.353\ngp5 D.47 20.181 46.486 209.425\ngp5 E.47 54.951 45.005 229.975\ngp5 F.47 76.584 15.140 229.891\ngp5 G.47 116.174 -35.375 226.004\ngp5 A.48 105.109 -77.999 150.055\ngp5 B.48 109.377 -92.091 111.792\ngp5 C.48 78.161 -91.316 85.840\ngp5 D.48 43.892 -72.591 96.592\ngp5 E.48 41.623 -54.959 132.888\ngp5 F.48 68.118 -58.713 158.261\ngp5 G.48 116.426 -61.829 200.579\ngp5 A.49 193.061 -74.510 159.668\ngp5 B.49 229.856 -69.194 142.386\ngp5 C.49 237.390 -83.162 105.013\ngp5 D.49 207.025 -98.653 83.136\ngp5 E.49 169.860 -99.703 98.981\ngp5 F.49 163.221 -90.819 134.150\ngp5 G.49 151.353 -71.070 194.178\ngp5 A.50 211.522 -12.753 220.377\ngp5 B.50 231.270 21.850 230.047\ngp5 C.50 268.389 29.298 215.376\ngp5 D.50 284.137 4.317 187.653\ngp5 E.50 262.442 -27.393 175.113\ngp5 F.50 230.464 -36.809 190.879\ngp5 G.50 172.687 -50.326 215.646\ngp5 A.51 101.184 368.990 -179.372\ngp5 B.51 80.553 379.642 -145.583\ngp5 C.51 43.583 364.531 -138.270\ngp5 D.51 28.890 335.512 -162.407\ngp5 E.51 51.464 322.149 -193.152\ngp5 F.51 83.314 338.170 -202.576\ngp5 G.51 140.859 363.541 -215.958\ngp5 A.52 176.448 399.818 -144.368\ngp5 B.52 198.974 406.974 -110.869\ngp5 C.52 181.396 418.830 -76.242\ngp5 D.52 140.975 419.438 -73.716\ngp5 E.52 119.058 408.066 -105.712\ngp5 F.52 134.353 401.003 -138.515\ngp5 G.52 161.761 384.520 -194.294\ngp5 A.53 243.856 356.114 -181.603\ngp5 B.53 277.134 332.660 -176.778\ngp5 C.53 301.993 338.243 -145.164\ngp5 D.53 291.459 364.320 -116.016\ngp5 E.53 256.333 384.083 -119.009\ngp5 F.53 235.317 382.358 -149.261\ngp5 G.53 196.845 375.638 -200.339\ngp5 A.54 210.252 298.276 -239.619\ngp5 B.54 207.019 259.399 -252.225\ngp5 C.54 238.713 234.139 -249.788\ngp5 D.54 272.378 246.329 -230.850\ngp5 E.54 273.580 283.343 -214.667\ngp5 F.54 246.677 308.002 -219.964\ngp5 G.54 197.626 349.171 -225.739\ngp5 A.55 122.076 306.234 -238.240\ngp5 B.55 85.525 288.435 -232.946\ngp5 C.55 79.007 250.386 -245.527\ngp5 D.55 110.101 228.525 -259.521\ngp5 E.55 146.964 245.066 -260.490\ngp5 F.55 152.734 280.692 -252.914\ngp5 G.55 163.025 341.694 -235.392\ngp5 A.56 21.927 134.979 -248.282\ngp5 B.56 55.222 111.663 -253.631\ngp5 C.56 90.648 128.318 -264.411\ngp5 D.56 94.018 168.661 -265.704\ngp5 E.56 62.042 191.425 -256.072\ngp5 F.56 28.677 176.919 -250.050\ngp5 G.56 -28.265 150.945 -235.315\ngp5 A.57 -18.397 69.212 -204.821\ngp5 B.57 -15.197 36.329 -180.545\ngp5 C.57 16.104 10.750 -184.353\ngp5 D.57 46.486 20.181 -209.425\ngp5 E.57 45.005 54.951 -229.975\ngp5 F.57 15.140 76.584 -229.891\ngp5 G.57 -35.375 116.174 -226.004\ngp5 A.58 -77.999 105.109 -150.055\ngp5 B.58 -92.091 109.377 -111.792\ngp5 C.58 -91.316 78.161 -85.840\ngp5 D.58 -72.591 43.892 -96.592\ngp5 E.58 -54.959 41.623 -132.888\ngp5 F.58 -58.713 68.118 -158.261\ngp5 G.58 -61.829 116.426 -200.579\ngp5 A.59 -74.510 193.061 -159.668\ngp5 B.59 -69.194 229.856 -142.386\ngp5 C.59 -83.162 237.390 -105.013\ngp5 D.59 -98.653 207.025 -83.136\ngp5 E.59 -99.703 169.860 -98.981\ngp5 F.59 -90.819 163.221 -134.150\ngp5 G.59 -71.070 151.353 -194.178\ngp5 A.60 -12.753 211.522 -220.377\ngp5 B.60 21.850 231.270 -230.047\ngp5 C.60 29.298 268.389 -215.376\ngp5 D.60 4.317 284.137 -187.653\ngp5 E.60 -27.393 262.442 -175.113\ngp5 F.60 -36.809 230.464 -190.879\ngp5 G.60 -50.326 172.687 -215.646\n" } ], "options": [ { "label": "A", "value": "16.21", "unit": "nm" }, { "label": "B", "value": "23.19", "unit": "nm" }, { "label": "C", "value": "59.88", "unit": "nm" }, { "label": "D", "value": "98.36", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-RG-2FT1", "family": "assembly_rg", "ability": "perception", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Select all points labelled gp5. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "inputs": [ { "name": "2FT1-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "2FT1 bacteriophage HK97 head II capsid: CA centroid of every protein chain of assembly 1 (7 chains x 60 deposited operators); columns: component copy x y z (angstrom)\ngp5 A.01 395.422 9.559 -40.932\ngp5 B.01 408.676 48.241 -37.948\ngp5 C.01 408.029 72.895 -70.202\ngp5 D.01 390.217 60.395 -104.365\ngp5 E.01 373.347 23.686 -105.500\ngp5 F.01 377.055 -0.519 -77.928\ngp5 G.01 380.015 -40.788 -27.889\ngp5 A.02 390.336 3.422 47.254\ngp5 B.02 383.938 22.060 83.205\ngp5 C.02 397.018 59.981 89.485\ngp5 D.02 412.692 80.929 58.565\ngp5 E.02 414.807 63.626 22.102\ngp5 F.02 406.747 28.045 16.725\ngp5 G.02 388.417 -32.800 6.923\ngp5 A.03 329.413 -57.736 66.957\ngp5 B.03 294.611 -67.305 86.403\ngp5 C.03 286.126 -51.307 122.743\ngp5 D.03 310.236 -22.472 137.836\ngp5 E.03 342.129 -10.173 116.272\ngp5 F.03 352.499 -27.017 85.150\ngp5 G.03 367.667 -53.809 28.703\ngp5 A.04 296.846 -89.397 -9.051\ngp5 B.04 264.142 -96.355 -32.775\ngp5 C.04 228.602 -107.173 -16.391\ngp5 D.04 224.439 -106.911 23.898\ngp5 E.04 255.752 -95.723 46.871\ngp5 F.04 289.281 -89.613 32.786\ngp5 G.04 346.441 -74.781 7.351\ngp5 A.05 337.642 -47.807 -75.730\ngp5 B.05 334.638 -24.944 -109.628\ngp5 C.05 303.942 -30.413 -135.637\ngp5 D.05 273.871 -55.697 -125.790\ngp5 E.05 275.046 -74.797 -90.192\ngp5 F.05 304.457 -73.236 -68.002\ngp5 G.05 354.072 -66.734 -27.625\ngp5 A.06 220.515 1.584 -228.376\ngp5 B.06 187.151 -16.987 -213.450\ngp5 C.06 190.249 -44.093 -183.379\ngp5 D.06 226.042 -49.574 -165.231\ngp5 E.06 257.842 -27.795 -177.390\ngp5 F.06 256.539 -5.995 -207.104\ngp5 G.06 252.623 35.230 -256.292\ngp5 A.07 170.118 63.204 -267.149\ngp5 B.07 135.663 85.419 -266.719\ngp5 C.07 100.791 69.290 -253.591\ngp5 D.07 101.058 32.401 -236.868\ngp5 E.07 136.100 12.547 -233.495\ngp5 F.07 167.294 24.993 -248.722\ngp5 G.07 222.318 49.145 -271.598\ngp5 A.08 218.644 136.759 -275.813\ngp5 B.08 222.979 176.796 -268.124\ngp5 C.08 190.759 201.502 -268.213\ngp5 D.08 153.641 185.675 -271.722\ngp5 E.08 149.528 145.595 -274.900\ngp5 F.08 178.491 123.107 -278.807\ngp5 G.08 229.365 83.857 -281.174\ngp5 A.09 299.033 120.599 -242.394\ngp5 B.09 328.430 130.863 -215.724\ngp5 C.09 335.820 169.831 -207.039\ngp5 D.09 311.122 198.429 -221.625\ngp5 E.09 279.570 187.481 -244.385\ngp5 F.09 274.656 152.756 -255.784\ngp5 G.09 264.025 91.396 -271.786\ngp5 A.10 300.189 37.056 -213.076\ngp5 B.10 306.287 11.099 -181.933\ngp5 C.10 335.505 18.045 -154.609\ngp5 D.10 355.869 53.037 -155.810\ngp5 E.10 346.512 80.320 -184.121\ngp5 F.10 322.892 72.967 -211.469\ngp5 G.10 278.399 61.343 -256.408\ngp5 A.11 1.584 220.515 228.376\ngp5 B.11 -16.987 187.151 213.450\ngp5 C.11 -44.093 190.249 183.379\ngp5 D.11 -49.574 226.042 165.231\ngp5 E.11 -27.795 257.842 177.390\ngp5 F.11 -5.995 256.539 207.104\ngp5 G.11 35.230 252.623 256.292\ngp5 A.12 63.204 170.118 267.149\ngp5 B.12 85.419 135.663 266.719\ngp5 C.12 69.290 100.791 253.591\ngp5 D.12 32.401 101.058 236.868\ngp5 E.12 12.547 136.100 233.495\ngp5 F.12 24.993 167.294 248.722\ngp5 G.12 49.145 222.318 271.598\ngp5 A.13 136.759 218.644 275.813\ngp5 B.13 176.796 222.979 268.124\ngp5 C.13 201.502 190.759 268.213\ngp5 D.13 185.675 153.641 271.722\ngp5 E.13 145.595 149.528 274.900\ngp5 F.13 123.107 178.491 278.807\ngp5 G.13 83.857 229.365 281.174\ngp5 A.14 120.599 299.033 242.394\ngp5 B.14 130.863 328.430 215.724\ngp5 C.14 169.831 335.820 207.039\ngp5 D.14 198.429 311.122 221.625\ngp5 E.14 187.481 279.570 244.385\ngp5 F.14 152.756 274.656 255.784\ngp5 G.14 91.396 264.025 271.786\ngp5 A.15 37.056 300.189 213.076\ngp5 B.15 11.099 306.287 181.933\ngp5 C.15 18.045 335.505 154.609\ngp5 D.15 53.037 355.869 155.810\ngp5 E.15 80.320 346.512 184.121\ngp5 F.15 72.967 322.892 211.469\ngp5 G.15 61.343 278.399 256.408\ngp5 A.16 9.559 395.422 40.932\ngp5 B.16 48.241 408.676 37.948\ngp5 C.16 72.895 408.029 70.202\ngp5 D.16 60.395 390.217 104.365\ngp5 E.16 23.686 373.347 105.500\ngp5 F.16 -0.519 377.055 77.928\ngp5 G.16 -40.788 380.015 27.889\ngp5 A.17 3.422 390.336 -47.254\ngp5 B.17 22.060 383.938 -83.205\ngp5 C.17 59.981 397.018 -89.485\ngp5 D.17 80.929 412.692 -58.565\ngp5 E.17 63.626 414.807 -22.102\ngp5 F.17 28.045 406.747 -16.725\ngp5 G.17 -32.800 388.417 -6.923\ngp5 A.18 -57.736 329.413 -66.957\ngp5 B.18 -67.305 294.611 -86.403\ngp5 C.18 -51.307 286.126 -122.743\ngp5 D.18 -22.472 310.236 -137.836\ngp5 E.18 -10.173 342.129 -116.272\ngp5 F.18 -27.017 352.499 -85.150\ngp5 G.18 -53.809 367.667 -28.703\ngp5 A.19 -89.397 296.846 9.051\ngp5 B.19 -96.355 264.142 32.775\ngp5 C.19 -107.173 228.602 16.391\ngp5 D.19 -106.911 224.439 -23.898\ngp5 E.19 -95.723 255.752 -46.871\ngp5 F.19 -89.613 289.281 -32.786\ngp5 G.19 -74.781 346.441 -7.351\ngp5 A.20 -47.807 337.642 75.730\ngp5 B.20 -24.944 334.638 109.628\ngp5 C.20 -30.413 303.942 135.637\ngp5 D.20 -55.697 273.871 125.790\ngp5 E.20 -74.797 275.046 90.192\ngp5 F.20 -73.236 304.457 68.002\ngp5 G.20 -66.734 354.072 27.625\ngp5 A.21 426.086 244.816 -4.306\ngp5 B.21 423.818 223.318 30.530\ngp5 C.21 409.628 240.405 64.518\ngp5 D.21 393.682 277.601 62.852\ngp5 E.21 392.125 296.800 27.322\ngp5 F.21 408.339 283.429 -2.979\ngp5 G.21 432.915 257.723 -56.547\ngp5 A.22 435.198 170.136 -50.996\ngp5 B.22 426.879 130.177 -54.857\ngp5 C.22 425.169 106.133 -22.185\ngp5 D.22 427.502 122.639 14.730\ngp5 E.22 431.326 162.725 18.185\ngp5 F.22 436.851 184.540 -11.029\ngp5 G.22 442.060 222.694 -62.520\ngp5 A.23 405.375 185.308 -132.976\ngp5 B.23 379.707 174.971 -163.227\ngp5 C.23 370.537 136.038 -170.202\ngp5 D.23 383.534 107.668 -144.379\ngp5 E.23 405.223 118.809 -112.147\ngp5 F.23 417.118 153.398 -107.452\ngp5 G.23 433.923 214.638 -97.379\ngp5 A.24 377.831 269.366 -136.952\ngp5 B.24 347.493 295.797 -144.816\ngp5 C.24 321.230 288.793 -174.978\ngp5 D.24 322.539 253.378 -194.590\ngp5 E.24 349.891 225.744 -183.560\ngp5 F.24 376.410 233.040 -158.996\ngp5 G.24 419.749 244.687 -112.950\ngp5 A.25 390.631 306.144 -57.429\ngp5 B.25 374.755 325.677 -25.068\ngp5 C.25 345.390 353.296 -29.913\ngp5 D.25 328.811 358.402 -66.515\ngp5 E.25 341.796 335.748 -97.363\ngp5 F.25 370.984 313.403 -94.428\ngp5 G.25 419.127 271.315 -87.714\ngp5 A.26 244.816 426.086 4.306\ngp5 B.26 223.318 423.818 -30.530\ngp5 C.26 240.405 409.628 -64.518\ngp5 D.26 277.601 393.682 -62.852\ngp5 E.26 296.800 392.125 -27.322\ngp5 F.26 283.429 408.339 2.979\ngp5 G.26 257.723 432.915 56.547\ngp5 A.27 170.136 435.198 50.996\ngp5 B.27 130.177 426.879 54.857\ngp5 C.27 106.133 425.169 22.185\ngp5 D.27 122.639 427.502 -14.730\ngp5 E.27 162.725 431.326 -18.185\ngp5 F.27 184.540 436.851 11.029\ngp5 G.27 222.694 442.060 62.520\ngp5 A.28 185.308 405.375 132.976\ngp5 B.28 174.971 379.707 163.227\ngp5 C.28 136.038 370.537 170.202\ngp5 D.28 107.668 383.534 144.379\ngp5 E.28 118.809 405.223 112.147\ngp5 F.28 153.398 417.118 107.452\ngp5 G.28 214.638 433.923 97.379\ngp5 A.29 269.366 377.831 136.952\ngp5 B.29 295.797 347.493 144.816\ngp5 C.29 288.793 321.230 174.978\ngp5 D.29 253.378 322.539 194.590\ngp5 E.29 225.744 349.891 183.560\ngp5 F.29 233.040 376.410 158.996\ngp5 G.29 244.687 419.749 112.950\ngp5 A.30 306.144 390.631 57.429\ngp5 B.30 325.677 374.755 25.068\ngp5 C.30 353.296 345.390 29.913\ngp5 D.30 358.402 328.811 66.515\ngp5 E.30 335.748 341.796 97.363\ngp5 F.30 313.403 370.984 94.428\ngp5 G.30 271.315 419.127 87.714\ngp5 A.31 19.997 -63.819 -113.733\ngp5 B.31 13.820 -33.876 -141.048\ngp5 C.31 -16.060 -6.893 -135.789\ngp5 D.31 -37.103 -7.100 -101.182\ngp5 E.31 -27.752 -34.094 -72.594\ngp5 F.31 -3.458 -61.230 -78.367\ngp5 G.31 42.129 -105.687 -87.286\ngp5 A.32 100.658 -78.912 -146.994\ngp5 B.32 134.095 -64.070 -165.501\ngp5 C.32 130.962 -35.184 -193.862\ngp5 D.32 94.940 -18.001 -200.773\ngp5 E.32 62.948 -29.918 -179.142\ngp5 F.32 64.388 -58.699 -156.132\ngp5 G.32 68.424 -106.098 -112.874\ngp5 A.33 150.540 -114.143 -82.878\ngp5 B.33 184.521 -112.119 -60.030\ngp5 C.33 219.451 -98.945 -75.996\ngp5 D.33 219.607 -83.729 -113.533\ngp5 E.33 184.917 -81.870 -134.186\ngp5 F.33 153.779 -97.214 -121.743\ngp5 G.33 98.733 -120.213 -97.760\ngp5 A.34 100.707 -120.825 -9.992\ngp5 B.34 95.412 -111.621 29.607\ngp5 C.34 127.118 -110.061 54.921\ngp5 D.34 164.612 -113.449 39.976\ngp5 E.34 169.599 -118.153 0.146\ngp5 F.34 141.180 -123.549 -22.726\ngp5 G.34 91.170 -128.526 -62.832\ngp5 A.35 20.027 -89.722 -29.062\ngp5 B.35 -10.087 -63.264 -20.465\ngp5 C.35 -18.435 -53.170 17.967\ngp5 D.35 5.956 -66.090 47.610\ngp5 E.35 38.162 -88.626 38.213\ngp5 F.35 44.002 -101.310 4.082\ngp5 G.35 56.188 -119.549 -56.358\ngp5 A.36 -63.819 19.997 113.733\ngp5 B.36 -33.876 13.820 141.048\ngp5 C.36 -6.893 -16.060 135.789\ngp5 D.36 -7.100 -37.103 101.182\ngp5 E.36 -34.094 -27.752 72.594\ngp5 F.36 -61.230 -3.458 78.367\ngp5 G.36 -105.687 42.129 87.286\ngp5 A.37 -78.912 100.658 146.994\ngp5 B.37 -64.070 134.095 165.501\ngp5 C.37 -35.184 130.962 193.862\ngp5 D.37 -18.001 94.940 200.773\ngp5 E.37 -29.918 62.948 179.142\ngp5 F.37 -58.699 64.388 156.132\ngp5 G.37 -106.098 68.424 112.874\ngp5 A.38 -114.143 150.540 82.878\ngp5 B.38 -112.119 184.521 60.030\ngp5 C.38 -98.945 219.451 75.996\ngp5 D.38 -83.729 219.607 113.533\ngp5 E.38 -81.870 184.917 134.186\ngp5 F.38 -97.214 153.779 121.743\ngp5 G.38 -120.213 98.733 97.760\ngp5 A.39 -120.825 100.707 9.992\ngp5 B.39 -111.621 95.412 -29.607\ngp5 C.39 -110.061 127.118 -54.921\ngp5 D.39 -113.449 164.612 -39.976\ngp5 E.39 -118.153 169.599 -0.146\ngp5 F.39 -123.549 141.180 22.726\ngp5 G.39 -128.526 91.170 62.832\ngp5 A.40 -89.722 20.027 29.062\ngp5 B.40 -63.264 -10.087 20.465\ngp5 C.40 -53.170 -18.435 -17.967\ngp5 D.40 -66.090 5.956 -47.610\ngp5 E.40 -88.626 38.162 -38.213\ngp5 F.40 -101.310 44.002 -4.082\ngp5 G.40 -119.549 56.188 56.358\ngp5 A.41 368.990 101.184 179.372\ngp5 B.41 379.642 80.553 145.583\ngp5 C.41 364.531 43.583 138.270\ngp5 D.41 335.512 28.890 162.407\ngp5 E.41 322.149 51.464 193.152\ngp5 F.41 338.170 83.314 202.576\ngp5 G.41 363.541 140.859 215.958\ngp5 A.42 399.818 176.448 144.368\ngp5 B.42 406.974 198.974 110.869\ngp5 C.42 418.830 181.396 76.242\ngp5 D.42 419.438 140.975 73.716\ngp5 E.42 408.066 119.058 105.712\ngp5 F.42 401.003 134.353 138.515\ngp5 G.42 384.520 161.761 194.294\ngp5 A.43 356.114 243.856 181.603\ngp5 B.43 332.660 277.134 176.778\ngp5 C.43 338.243 301.993 145.164\ngp5 D.43 364.320 291.459 116.016\ngp5 E.43 384.083 256.333 119.009\ngp5 F.43 382.358 235.317 149.261\ngp5 G.43 375.638 196.845 200.339\ngp5 A.44 298.276 210.252 239.619\ngp5 B.44 259.399 207.019 252.225\ngp5 C.44 234.139 238.713 249.788\ngp5 D.44 246.329 272.378 230.850\ngp5 E.44 283.343 273.580 214.667\ngp5 F.44 308.002 246.677 219.964\ngp5 G.44 349.171 197.626 225.739\ngp5 A.45 306.234 122.076 238.240\ngp5 B.45 288.435 85.525 232.946\ngp5 C.45 250.386 79.007 245.527\ngp5 D.45 228.525 110.101 259.521\ngp5 E.45 245.066 146.964 260.490\ngp5 F.45 280.692 152.734 252.914\ngp5 G.45 341.694 163.025 235.392\ngp5 A.46 134.979 21.927 248.282\ngp5 B.46 111.663 55.222 253.631\ngp5 C.46 128.318 90.648 264.411\ngp5 D.46 168.661 94.018 265.704\ngp5 E.46 191.425 62.042 256.072\ngp5 F.46 176.919 28.677 250.050\ngp5 G.46 150.945 -28.265 235.315\ngp5 A.47 69.212 -18.397 204.821\ngp5 B.47 36.329 -15.197 180.545\ngp5 C.47 10.750 16.104 184.353\ngp5 D.47 20.181 46.486 209.425\ngp5 E.47 54.951 45.005 229.975\ngp5 F.47 76.584 15.140 229.891\ngp5 G.47 116.174 -35.375 226.004\ngp5 A.48 105.109 -77.999 150.055\ngp5 B.48 109.377 -92.091 111.792\ngp5 C.48 78.161 -91.316 85.840\ngp5 D.48 43.892 -72.591 96.592\ngp5 E.48 41.623 -54.959 132.888\ngp5 F.48 68.118 -58.713 158.261\ngp5 G.48 116.426 -61.829 200.579\ngp5 A.49 193.061 -74.510 159.668\ngp5 B.49 229.856 -69.194 142.386\ngp5 C.49 237.390 -83.162 105.013\ngp5 D.49 207.025 -98.653 83.136\ngp5 E.49 169.860 -99.703 98.981\ngp5 F.49 163.221 -90.819 134.150\ngp5 G.49 151.353 -71.070 194.178\ngp5 A.50 211.522 -12.753 220.377\ngp5 B.50 231.270 21.850 230.047\ngp5 C.50 268.389 29.298 215.376\ngp5 D.50 284.137 4.317 187.653\ngp5 E.50 262.442 -27.393 175.113\ngp5 F.50 230.464 -36.809 190.879\ngp5 G.50 172.687 -50.326 215.646\ngp5 A.51 101.184 368.990 -179.372\ngp5 B.51 80.553 379.642 -145.583\ngp5 C.51 43.583 364.531 -138.270\ngp5 D.51 28.890 335.512 -162.407\ngp5 E.51 51.464 322.149 -193.152\ngp5 F.51 83.314 338.170 -202.576\ngp5 G.51 140.859 363.541 -215.958\ngp5 A.52 176.448 399.818 -144.368\ngp5 B.52 198.974 406.974 -110.869\ngp5 C.52 181.396 418.830 -76.242\ngp5 D.52 140.975 419.438 -73.716\ngp5 E.52 119.058 408.066 -105.712\ngp5 F.52 134.353 401.003 -138.515\ngp5 G.52 161.761 384.520 -194.294\ngp5 A.53 243.856 356.114 -181.603\ngp5 B.53 277.134 332.660 -176.778\ngp5 C.53 301.993 338.243 -145.164\ngp5 D.53 291.459 364.320 -116.016\ngp5 E.53 256.333 384.083 -119.009\ngp5 F.53 235.317 382.358 -149.261\ngp5 G.53 196.845 375.638 -200.339\ngp5 A.54 210.252 298.276 -239.619\ngp5 B.54 207.019 259.399 -252.225\ngp5 C.54 238.713 234.139 -249.788\ngp5 D.54 272.378 246.329 -230.850\ngp5 E.54 273.580 283.343 -214.667\ngp5 F.54 246.677 308.002 -219.964\ngp5 G.54 197.626 349.171 -225.739\ngp5 A.55 122.076 306.234 -238.240\ngp5 B.55 85.525 288.435 -232.946\ngp5 C.55 79.007 250.386 -245.527\ngp5 D.55 110.101 228.525 -259.521\ngp5 E.55 146.964 245.066 -260.490\ngp5 F.55 152.734 280.692 -252.914\ngp5 G.55 163.025 341.694 -235.392\ngp5 A.56 21.927 134.979 -248.282\ngp5 B.56 55.222 111.663 -253.631\ngp5 C.56 90.648 128.318 -264.411\ngp5 D.56 94.018 168.661 -265.704\ngp5 E.56 62.042 191.425 -256.072\ngp5 F.56 28.677 176.919 -250.050\ngp5 G.56 -28.265 150.945 -235.315\ngp5 A.57 -18.397 69.212 -204.821\ngp5 B.57 -15.197 36.329 -180.545\ngp5 C.57 16.104 10.750 -184.353\ngp5 D.57 46.486 20.181 -209.425\ngp5 E.57 45.005 54.951 -229.975\ngp5 F.57 15.140 76.584 -229.891\ngp5 G.57 -35.375 116.174 -226.004\ngp5 A.58 -77.999 105.109 -150.055\ngp5 B.58 -92.091 109.377 -111.792\ngp5 C.58 -91.316 78.161 -85.840\ngp5 D.58 -72.591 43.892 -96.592\ngp5 E.58 -54.959 41.623 -132.888\ngp5 F.58 -58.713 68.118 -158.261\ngp5 G.58 -61.829 116.426 -200.579\ngp5 A.59 -74.510 193.061 -159.668\ngp5 B.59 -69.194 229.856 -142.386\ngp5 C.59 -83.162 237.390 -105.013\ngp5 D.59 -98.653 207.025 -83.136\ngp5 E.59 -99.703 169.860 -98.981\ngp5 F.59 -90.819 163.221 -134.150\ngp5 G.59 -71.070 151.353 -194.178\ngp5 A.60 -12.753 211.522 -220.377\ngp5 B.60 21.850 231.270 -230.047\ngp5 C.60 29.298 268.389 -215.376\ngp5 D.60 4.317 284.137 -187.653\ngp5 E.60 -27.393 262.442 -175.113\ngp5 F.60 -36.809 230.464 -190.879\ngp5 G.60 -50.326 172.687 -215.646\n" } ], "options": [ { "label": "A", "value": "16.21", "unit": "nm" }, { "label": "B", "value": "28.07", "unit": "nm" }, { "label": "C", "value": "59.88", "unit": "nm" }, { "label": "D", "value": "98.36", "unit": "nm" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DEB-1CWP", "family": "debye_intensity", "ability": "inference", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Select all points labelled CP. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.160 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "inputs": [ { "name": "1CWP-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1CWP cowpea chlorotic mottle virus capsid: CA centroid of every protein chain of assembly 1 (3 chains x 60 deposited operators); columns: component copy x y z (angstrom)\nCP D.01 93.340 -49.425 53.052\nCP E.01 97.553 -12.656 60.168\nCP F.01 107.050 -30.196 25.739\nCP D.02 83.942 -34.840 76.554\nCP E.02 56.771 -21.654 99.120\nCP F.02 83.351 1.091 80.216\nCP D.03 62.034 -50.035 88.444\nCP E.03 30.659 -70.776 86.251\nCP F.03 33.344 -35.951 105.301\nCP D.04 57.892 -74.012 72.290\nCP E.04 55.304 -92.137 39.345\nCP F.04 26.137 -90.132 66.327\nCP D.05 77.240 -73.635 50.417\nCP E.05 96.646 -56.217 23.224\nCP F.05 71.689 -86.575 17.156\nCP D.06 116.668 21.251 9.843\nCP E.06 113.490 -15.678 3.024\nCP F.06 108.197 1.210 38.656\nCP D.07 117.197 8.041 -16.200\nCP E.07 103.271 1.227 -50.541\nCP F.07 108.579 -26.462 -22.501\nCP D.08 109.913 27.763 -36.453\nCP E.08 89.222 56.576 -49.178\nCP F.08 91.546 20.975 -66.793\nCP D.09 104.883 53.162 -22.928\nCP E.09 90.759 73.878 5.229\nCP F.09 80.636 77.965 -33.010\nCP D.10 109.058 49.138 5.685\nCP E.10 105.757 29.222 37.492\nCP F.10 90.927 65.750 32.161\nCP D.11 -123.737 -5.213 2.479\nCP E.11 -114.620 -9.883 -33.791\nCP F.11 -116.768 25.352 -15.434\nCP D.12 -118.773 -30.474 -11.327\nCP E.12 -99.333 -62.277 -16.985\nCP F.12 -104.725 -34.002 -44.419\nCP D.13 -111.458 -50.417 8.697\nCP E.13 -93.298 -61.497 39.791\nCP F.13 -88.232 -77.658 3.790\nCP D.14 -111.901 -37.481 34.879\nCP E.14 -104.854 -8.621 58.074\nCP F.14 -90.081 -45.284 62.570\nCP D.15 -119.490 -9.544 31.036\nCP E.15 -118.032 23.278 12.598\nCP F.15 -107.717 18.379 50.689\nCP D.16 -97.327 43.877 -63.089\nCP E.16 -107.479 48.707 -27.116\nCP F.16 -109.534 14.124 -46.678\nCP D.17 -93.422 67.763 -46.742\nCP E.17 -71.764 93.193 -29.310\nCP F.17 -98.260 69.863 -11.012\nCP D.18 -71.545 83.180 -58.403\nCP E.18 -37.638 86.187 -74.579\nCP F.18 -47.713 103.124 -40.013\nCP D.19 -61.929 68.822 -81.957\nCP E.19 -52.263 37.371 -100.363\nCP F.19 -27.747 67.942 -93.603\nCP D.20 -77.863 44.532 -84.853\nCP E.20 -95.427 14.207 -71.030\nCP F.20 -65.955 12.937 -97.721\nCP D.21 28.587 80.273 88.265\nCP E.21 -1.878 62.717 101.799\nCP F.21 -2.915 92.750 75.760\nCP D.22 28.050 56.258 104.853\nCP E.22 34.493 19.622 110.899\nCP F.22 -1.328 36.833 112.812\nCP D.23 53.135 41.869 100.727\nCP E.23 80.991 28.692 79.007\nCP F.23 57.192 5.982 101.346\nCP D.24 69.175 56.991 81.590\nCP E.24 73.359 77.391 50.197\nCP F.24 91.772 42.831 57.207\nCP D.25 54.004 80.726 73.887\nCP E.25 22.143 98.420 64.283\nCP F.25 54.624 96.457 41.394\nCP D.26 -56.493 81.712 75.231\nCP E.26 -26.136 100.022 62.476\nCP F.26 -25.534 73.045 91.681\nCP D.27 -55.035 99.278 51.962\nCP E.27 -57.211 106.027 14.959\nCP F.27 -24.701 112.006 37.065\nCP D.28 -77.089 92.439 34.099\nCP E.28 -99.540 67.753 16.600\nCP F.28 -76.260 94.105 -1.966\nCP D.29 -92.177 70.646 46.327\nCP E.29 -94.625 38.092 65.131\nCP F.29 -108.960 44.081 28.526\nCP D.30 -79.448 64.017 71.748\nCP E.30 -49.259 58.036 93.484\nCP F.30 -77.609 31.065 86.404\nCP D.31 46.379 -87.509 -64.060\nCP E.31 33.696 -63.262 -89.957\nCP F.31 10.950 -89.607 -70.732\nCP D.32 61.266 -65.718 -76.537\nCP E.32 79.848 -32.963 -75.413\nCP F.32 47.089 -39.540 -96.976\nCP D.33 83.415 -58.653 -58.879\nCP E.33 98.331 -52.107 -24.904\nCP F.33 97.043 -25.508 -54.430\nCP D.34 82.216 -76.076 -35.489\nCP E.34 63.602 -94.239 -8.230\nCP F.34 91.776 -66.902 -1.893\nCP D.35 59.327 -93.910 -38.691\nCP E.35 23.655 -101.133 -48.436\nCP F.35 38.568 -106.518 -11.968\nCP D.36 -29.529 -63.987 -97.151\nCP E.36 -16.738 -88.986 -72.034\nCP F.36 6.445 -65.697 -94.424\nCP D.37 -45.337 -79.328 -77.994\nCP E.37 -68.186 -82.197 -48.160\nCP F.37 -32.116 -98.808 -50.618\nCP D.38 -70.516 -65.165 -73.663\nCP E.38 -90.838 -33.846 -68.419\nCP F.38 -89.030 -64.088 -42.665\nCP D.39 -70.270 -41.070 -90.143\nCP E.39 -53.390 -10.754 -104.813\nCP F.39 -85.644 -9.519 -81.556\nCP D.40 -44.938 -40.342 -104.660\nCP E.40 -7.594 -44.832 -107.047\nCP F.40 -26.638 -10.513 -113.545\nCP D.41 -47.659 -47.132 101.578\nCP E.41 -16.978 -67.641 93.872\nCP F.41 -52.230 -72.295 76.066\nCP D.42 -20.583 -42.716 111.565\nCP E.42 11.017 -22.447 114.712\nCP F.42 9.249 -59.182 99.541\nCP D.43 -18.374 -14.707 119.535\nCP E.43 -24.743 22.103 114.561\nCP F.43 11.374 5.600 117.001\nCP D.44 -44.084 -1.812 114.475\nCP E.44 -74.840 4.443 93.628\nCP F.44 -48.791 32.524 104.317\nCP D.45 -62.184 -21.852 103.376\nCP E.45 -70.040 -51.022 80.841\nCP F.45 -88.100 -15.618 79.018\nCP D.46 -24.460 -107.969 45.198\nCP E.46 -55.462 -88.231 53.603\nCP F.46 -21.508 -86.703 74.249\nCP D.47 -48.796 -105.787 29.218\nCP E.47 -67.699 -95.482 -1.698\nCP F.47 -75.783 -82.470 35.020\nCP D.48 -41.987 -112.079 1.523\nCP E.48 -19.531 -110.155 -28.683\nCP F.48 -57.195 -97.378 -27.739\nCP D.49 -13.442 -118.151 0.386\nCP E.49 22.477 -111.972 9.941\nCP F.49 8.567 -110.824 -27.296\nCP D.50 -2.610 -115.610 27.378\nCP E.50 0.270 -98.422 60.797\nCP F.50 30.623 -104.227 35.736\nCP D.51 33.774 110.913 -39.803\nCP E.51 7.572 100.045 -64.598\nCP F.51 45.294 87.403 -64.708\nCP D.52 5.208 116.933 -38.981\nCP E.52 -28.991 114.862 -23.278\nCP F.52 -20.102 101.725 -59.765\nCP D.53 -1.905 123.273 -11.373\nCP E.53 0.023 117.568 25.820\nCP F.53 -33.489 115.827 4.483\nCP D.54 22.264 121.171 4.867\nCP E.54 54.518 104.422 14.845\nCP F.54 23.632 110.220 39.247\nCP D.55 44.316 113.532 -12.704\nCP E.55 59.184 93.592 -41.037\nCP F.55 72.323 92.653 -3.515\nCP D.56 27.290 54.678 -104.688\nCP E.56 53.812 66.318 -80.593\nCP F.56 17.389 82.086 -83.322\nCP D.57 53.116 42.060 -99.518\nCP E.57 74.617 13.557 -87.451\nCP F.57 75.580 50.417 -72.511\nCP D.58 51.210 14.004 -107.401\nCP E.58 33.195 -19.025 -109.414\nCP F.58 68.255 -13.558 -91.461\nCP D.59 24.207 9.282 -117.444\nCP E.59 -13.211 13.598 -116.129\nCP F.59 5.536 -21.429 -113.984\nCP D.60 9.423 34.420 -115.767\nCP E.60 -0.469 66.342 -98.316\nCP F.60 -25.901 37.682 -108.954\n" } ], "options": [ { "label": "A", "value": "0.027", "unit": "" }, { "label": "B", "value": "0.248", "unit": "" }, { "label": "C", "value": "0.300", "unit": "" }, { "label": "D", "value": "0.669", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-1CWP", "family": "scattering_q_design", "ability": "design", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Select all points labelled CP. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "inputs": [ { "name": "1CWP-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1CWP cowpea chlorotic mottle virus capsid: CA centroid of every protein chain of assembly 1 (3 chains x 60 deposited operators); columns: component copy x y z (angstrom)\nCP D.01 93.340 -49.425 53.052\nCP E.01 97.553 -12.656 60.168\nCP F.01 107.050 -30.196 25.739\nCP D.02 83.942 -34.840 76.554\nCP E.02 56.771 -21.654 99.120\nCP F.02 83.351 1.091 80.216\nCP D.03 62.034 -50.035 88.444\nCP E.03 30.659 -70.776 86.251\nCP F.03 33.344 -35.951 105.301\nCP D.04 57.892 -74.012 72.290\nCP E.04 55.304 -92.137 39.345\nCP F.04 26.137 -90.132 66.327\nCP D.05 77.240 -73.635 50.417\nCP E.05 96.646 -56.217 23.224\nCP F.05 71.689 -86.575 17.156\nCP D.06 116.668 21.251 9.843\nCP E.06 113.490 -15.678 3.024\nCP F.06 108.197 1.210 38.656\nCP D.07 117.197 8.041 -16.200\nCP E.07 103.271 1.227 -50.541\nCP F.07 108.579 -26.462 -22.501\nCP D.08 109.913 27.763 -36.453\nCP E.08 89.222 56.576 -49.178\nCP F.08 91.546 20.975 -66.793\nCP D.09 104.883 53.162 -22.928\nCP E.09 90.759 73.878 5.229\nCP F.09 80.636 77.965 -33.010\nCP D.10 109.058 49.138 5.685\nCP E.10 105.757 29.222 37.492\nCP F.10 90.927 65.750 32.161\nCP D.11 -123.737 -5.213 2.479\nCP E.11 -114.620 -9.883 -33.791\nCP F.11 -116.768 25.352 -15.434\nCP D.12 -118.773 -30.474 -11.327\nCP E.12 -99.333 -62.277 -16.985\nCP F.12 -104.725 -34.002 -44.419\nCP D.13 -111.458 -50.417 8.697\nCP E.13 -93.298 -61.497 39.791\nCP F.13 -88.232 -77.658 3.790\nCP D.14 -111.901 -37.481 34.879\nCP E.14 -104.854 -8.621 58.074\nCP F.14 -90.081 -45.284 62.570\nCP D.15 -119.490 -9.544 31.036\nCP E.15 -118.032 23.278 12.598\nCP F.15 -107.717 18.379 50.689\nCP D.16 -97.327 43.877 -63.089\nCP E.16 -107.479 48.707 -27.116\nCP F.16 -109.534 14.124 -46.678\nCP D.17 -93.422 67.763 -46.742\nCP E.17 -71.764 93.193 -29.310\nCP F.17 -98.260 69.863 -11.012\nCP D.18 -71.545 83.180 -58.403\nCP E.18 -37.638 86.187 -74.579\nCP F.18 -47.713 103.124 -40.013\nCP D.19 -61.929 68.822 -81.957\nCP E.19 -52.263 37.371 -100.363\nCP F.19 -27.747 67.942 -93.603\nCP D.20 -77.863 44.532 -84.853\nCP E.20 -95.427 14.207 -71.030\nCP F.20 -65.955 12.937 -97.721\nCP D.21 28.587 80.273 88.265\nCP E.21 -1.878 62.717 101.799\nCP F.21 -2.915 92.750 75.760\nCP D.22 28.050 56.258 104.853\nCP E.22 34.493 19.622 110.899\nCP F.22 -1.328 36.833 112.812\nCP D.23 53.135 41.869 100.727\nCP E.23 80.991 28.692 79.007\nCP F.23 57.192 5.982 101.346\nCP D.24 69.175 56.991 81.590\nCP E.24 73.359 77.391 50.197\nCP F.24 91.772 42.831 57.207\nCP D.25 54.004 80.726 73.887\nCP E.25 22.143 98.420 64.283\nCP F.25 54.624 96.457 41.394\nCP D.26 -56.493 81.712 75.231\nCP E.26 -26.136 100.022 62.476\nCP F.26 -25.534 73.045 91.681\nCP D.27 -55.035 99.278 51.962\nCP E.27 -57.211 106.027 14.959\nCP F.27 -24.701 112.006 37.065\nCP D.28 -77.089 92.439 34.099\nCP E.28 -99.540 67.753 16.600\nCP F.28 -76.260 94.105 -1.966\nCP D.29 -92.177 70.646 46.327\nCP E.29 -94.625 38.092 65.131\nCP F.29 -108.960 44.081 28.526\nCP D.30 -79.448 64.017 71.748\nCP E.30 -49.259 58.036 93.484\nCP F.30 -77.609 31.065 86.404\nCP D.31 46.379 -87.509 -64.060\nCP E.31 33.696 -63.262 -89.957\nCP F.31 10.950 -89.607 -70.732\nCP D.32 61.266 -65.718 -76.537\nCP E.32 79.848 -32.963 -75.413\nCP F.32 47.089 -39.540 -96.976\nCP D.33 83.415 -58.653 -58.879\nCP E.33 98.331 -52.107 -24.904\nCP F.33 97.043 -25.508 -54.430\nCP D.34 82.216 -76.076 -35.489\nCP E.34 63.602 -94.239 -8.230\nCP F.34 91.776 -66.902 -1.893\nCP D.35 59.327 -93.910 -38.691\nCP E.35 23.655 -101.133 -48.436\nCP F.35 38.568 -106.518 -11.968\nCP D.36 -29.529 -63.987 -97.151\nCP E.36 -16.738 -88.986 -72.034\nCP F.36 6.445 -65.697 -94.424\nCP D.37 -45.337 -79.328 -77.994\nCP E.37 -68.186 -82.197 -48.160\nCP F.37 -32.116 -98.808 -50.618\nCP D.38 -70.516 -65.165 -73.663\nCP E.38 -90.838 -33.846 -68.419\nCP F.38 -89.030 -64.088 -42.665\nCP D.39 -70.270 -41.070 -90.143\nCP E.39 -53.390 -10.754 -104.813\nCP F.39 -85.644 -9.519 -81.556\nCP D.40 -44.938 -40.342 -104.660\nCP E.40 -7.594 -44.832 -107.047\nCP F.40 -26.638 -10.513 -113.545\nCP D.41 -47.659 -47.132 101.578\nCP E.41 -16.978 -67.641 93.872\nCP F.41 -52.230 -72.295 76.066\nCP D.42 -20.583 -42.716 111.565\nCP E.42 11.017 -22.447 114.712\nCP F.42 9.249 -59.182 99.541\nCP D.43 -18.374 -14.707 119.535\nCP E.43 -24.743 22.103 114.561\nCP F.43 11.374 5.600 117.001\nCP D.44 -44.084 -1.812 114.475\nCP E.44 -74.840 4.443 93.628\nCP F.44 -48.791 32.524 104.317\nCP D.45 -62.184 -21.852 103.376\nCP E.45 -70.040 -51.022 80.841\nCP F.45 -88.100 -15.618 79.018\nCP D.46 -24.460 -107.969 45.198\nCP E.46 -55.462 -88.231 53.603\nCP F.46 -21.508 -86.703 74.249\nCP D.47 -48.796 -105.787 29.218\nCP E.47 -67.699 -95.482 -1.698\nCP F.47 -75.783 -82.470 35.020\nCP D.48 -41.987 -112.079 1.523\nCP E.48 -19.531 -110.155 -28.683\nCP F.48 -57.195 -97.378 -27.739\nCP D.49 -13.442 -118.151 0.386\nCP E.49 22.477 -111.972 9.941\nCP F.49 8.567 -110.824 -27.296\nCP D.50 -2.610 -115.610 27.378\nCP E.50 0.270 -98.422 60.797\nCP F.50 30.623 -104.227 35.736\nCP D.51 33.774 110.913 -39.803\nCP E.51 7.572 100.045 -64.598\nCP F.51 45.294 87.403 -64.708\nCP D.52 5.208 116.933 -38.981\nCP E.52 -28.991 114.862 -23.278\nCP F.52 -20.102 101.725 -59.765\nCP D.53 -1.905 123.273 -11.373\nCP E.53 0.023 117.568 25.820\nCP F.53 -33.489 115.827 4.483\nCP D.54 22.264 121.171 4.867\nCP E.54 54.518 104.422 14.845\nCP F.54 23.632 110.220 39.247\nCP D.55 44.316 113.532 -12.704\nCP E.55 59.184 93.592 -41.037\nCP F.55 72.323 92.653 -3.515\nCP D.56 27.290 54.678 -104.688\nCP E.56 53.812 66.318 -80.593\nCP F.56 17.389 82.086 -83.322\nCP D.57 53.116 42.060 -99.518\nCP E.57 74.617 13.557 -87.451\nCP F.57 75.580 50.417 -72.511\nCP D.58 51.210 14.004 -107.401\nCP E.58 33.195 -19.025 -109.414\nCP F.58 68.255 -13.558 -91.461\nCP D.59 24.207 9.282 -117.444\nCP E.59 -13.211 13.598 -116.129\nCP F.59 5.536 -21.429 -113.984\nCP D.60 9.423 34.420 -115.767\nCP E.60 -0.469 66.342 -98.316\nCP F.60 -25.901 37.682 -108.954\n" } ], "options": [ { "label": "A", "value": "0.117", "unit": "nm^-1" }, { "label": "B", "value": "0.150", "unit": "nm^-1" }, { "label": "C", "value": "0.160", "unit": "nm^-1" }, { "label": "D", "value": "0.210", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DEB-1SVA", "family": "debye_intensity", "ability": "inference", "question": "The table lists the Cα centroid of every VP1 chain of the simian virus 40 capsid (PDB 1SVA), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (VP1), copy, x, y, z (angstrom). Select all points labelled VP1. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.090 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每条 VP1 链一个 Cα 质心 × 60 个操作；VP2/VP3 与 DNA 未包含；晶体结构 3.1 Å。", "inputs": [ { "name": "1SVA-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1SVA simian virus 40 capsid: CA centroid of every protein chain of assembly 1 (6 chains x 60 deposited operators); columns: component copy x y z (angstrom)\nVP1 A.01 7.021 14.689 212.252\nVP1 B.01 5.616 49.932 207.296\nVP1 C.01 37.979 57.625 202.258\nVP1 D.01 58.107 28.795 202.447\nVP1 E.01 38.422 3.502 208.312\nVP1 F.01 -8.020 89.844 194.875\nVP1 A.02 96.412 78.614 172.744\nVP1 B.02 64.988 93.567 180.328\nVP1 C.02 66.246 122.040 162.448\nVP1 D.02 95.884 123.966 143.627\nVP1 E.02 113.196 97.207 150.400\nVP1 F.02 22.274 98.654 189.431\nVP1 A.03 52.565 170.687 115.840\nVP1 B.03 34.549 155.084 142.308\nVP1 C.03 2.963 164.813 136.013\nVP1 D.03 1.153 183.938 106.563\nVP1 E.03 31.537 186.657 95.117\nVP1 F.03 21.786 125.884 172.601\nVP1 A.04 -63.925 163.666 120.180\nVP1 B.04 -43.636 149.468 145.779\nVP1 C.04 -64.414 126.834 159.485\nVP1 D.04 -95.172 125.831 142.475\nVP1 E.04 -93.705 148.235 118.863\nVP1 F.04 -8.810 133.904 167.645\nVP1 A.05 -92.072 67.254 179.765\nVP1 B.05 -61.517 84.480 185.944\nVP1 C.05 -42.773 60.588 200.427\nVP1 D.05 -59.972 29.947 201.734\nVP1 E.05 -89.450 35.039 188.821\nVP1 F.05 -27.231 111.630 181.411\nVP1 A.06 -7.021 -14.689 212.252\nVP1 B.06 -5.616 -49.932 207.296\nVP1 C.06 -37.979 -57.625 202.258\nVP1 D.06 -58.107 -28.795 202.447\nVP1 E.06 -38.422 -3.502 208.312\nVP1 F.06 8.020 -89.844 194.875\nVP1 A.07 -96.412 -78.614 172.744\nVP1 B.07 -64.988 -93.567 180.328\nVP1 C.07 -66.246 -122.040 162.448\nVP1 D.07 -95.884 -123.966 143.627\nVP1 E.07 -113.196 -97.207 150.400\nVP1 F.07 -22.274 -98.654 189.431\nVP1 A.08 -52.565 -170.687 115.840\nVP1 B.08 -34.549 -155.084 142.308\nVP1 C.08 -2.963 -164.813 136.013\nVP1 D.08 -1.153 -183.938 106.563\nVP1 E.08 -31.537 -186.657 95.117\nVP1 F.08 -21.786 -125.884 172.601\nVP1 A.09 63.925 -163.666 120.180\nVP1 B.09 43.636 -149.468 145.779\nVP1 C.09 64.414 -126.834 159.485\nVP1 D.09 95.172 -125.831 142.475\nVP1 E.09 93.705 -148.235 118.863\nVP1 F.09 8.810 -133.904 167.645\nVP1 A.10 92.072 -67.254 179.765\nVP1 B.10 61.517 -84.480 185.944\nVP1 C.10 42.773 -60.588 200.427\nVP1 D.10 59.972 -29.947 201.734\nVP1 E.10 89.450 -35.039 188.821\nVP1 F.10 27.231 -111.630 181.411\nVP1 A.11 -7.021 14.689 -212.252\nVP1 B.11 -5.616 49.932 -207.296\nVP1 C.11 -37.979 57.625 -202.258\nVP1 D.11 -58.107 28.795 -202.447\nVP1 E.11 -38.422 3.502 -208.312\nVP1 F.11 8.020 89.844 -194.875\nVP1 A.12 -96.412 78.614 -172.744\nVP1 B.12 -64.988 93.567 -180.328\nVP1 C.12 -66.246 122.040 -162.448\nVP1 D.12 -95.884 123.966 -143.627\nVP1 E.12 -113.196 97.207 -150.400\nVP1 F.12 -22.274 98.654 -189.431\nVP1 A.13 -52.565 170.687 -115.840\nVP1 B.13 -34.549 155.084 -142.308\nVP1 C.13 -2.963 164.813 -136.013\nVP1 D.13 -1.153 183.938 -106.563\nVP1 E.13 -31.537 186.657 -95.117\nVP1 F.13 -21.786 125.884 -172.601\nVP1 A.14 63.925 163.666 -120.180\nVP1 B.14 43.636 149.468 -145.779\nVP1 C.14 64.414 126.834 -159.485\nVP1 D.14 95.172 125.831 -142.475\nVP1 E.14 93.705 148.235 -118.863\nVP1 F.14 8.810 133.904 -167.645\nVP1 A.15 92.072 67.254 -179.765\nVP1 B.15 61.517 84.480 -185.944\nVP1 C.15 42.773 60.588 -200.427\nVP1 D.15 59.972 29.947 -201.734\nVP1 E.15 89.450 35.039 -188.821\nVP1 F.15 27.231 111.630 -181.411\nVP1 A.16 7.021 -14.689 -212.252\nVP1 B.16 5.616 -49.932 -207.296\nVP1 C.16 37.979 -57.625 -202.258\nVP1 D.16 58.107 -28.795 -202.447\nVP1 E.16 38.422 -3.502 -208.312\nVP1 F.16 -8.020 -89.844 -194.875\nVP1 A.17 96.412 -78.614 -172.744\nVP1 B.17 64.988 -93.567 -180.328\nVP1 C.17 66.246 -122.040 -162.448\nVP1 D.17 95.884 -123.966 -143.627\nVP1 E.17 113.196 -97.207 -150.400\nVP1 F.17 22.274 -98.654 -189.431\nVP1 A.18 52.565 -170.687 -115.840\nVP1 B.18 34.549 -155.084 -142.308\nVP1 C.18 2.963 -164.813 -136.013\nVP1 D.18 1.153 -183.938 -106.563\nVP1 E.18 31.537 -186.657 -95.117\nVP1 F.18 21.786 -125.884 -172.601\nVP1 A.19 -63.925 -163.666 -120.180\nVP1 B.19 -43.636 -149.468 -145.779\nVP1 C.19 -64.414 -126.834 -159.485\nVP1 D.19 -95.172 -125.831 -142.475\nVP1 E.19 -93.705 -148.235 -118.863\nVP1 F.19 -8.810 -133.904 -167.645\nVP1 A.20 -92.072 -67.254 -179.765\nVP1 B.20 -61.517 -84.480 -185.944\nVP1 C.20 -42.773 -60.588 -200.427\nVP1 D.20 -59.972 -29.947 -201.734\nVP1 E.20 -89.450 -35.039 -188.821\nVP1 F.20 -27.231 -111.630 -181.411\nVP1 A.21 212.252 7.021 14.689\nVP1 B.21 207.296 5.616 49.932\nVP1 C.21 202.258 37.979 57.625\nVP1 D.21 202.447 58.107 28.795\nVP1 E.21 208.312 38.422 3.502\nVP1 F.21 194.875 -8.020 89.844\nVP1 A.22 172.744 96.412 78.614\nVP1 B.22 180.328 64.988 93.567\nVP1 C.22 162.448 66.246 122.040\nVP1 D.22 143.627 95.884 123.966\nVP1 E.22 150.400 113.196 97.207\nVP1 F.22 189.431 22.274 98.654\nVP1 A.23 115.840 52.565 170.687\nVP1 B.23 142.308 34.549 155.084\nVP1 C.23 136.013 2.963 164.813\nVP1 D.23 106.563 1.153 183.938\nVP1 E.23 95.117 31.537 186.657\nVP1 F.23 172.601 21.786 125.884\nVP1 A.24 120.180 -63.925 163.666\nVP1 B.24 145.779 -43.636 149.468\nVP1 C.24 159.485 -64.414 126.834\nVP1 D.24 142.475 -95.172 125.831\nVP1 E.24 118.863 -93.705 148.235\nVP1 F.24 167.645 -8.810 133.904\nVP1 A.25 179.765 -92.072 67.254\nVP1 B.25 185.944 -61.517 84.480\nVP1 C.25 200.427 -42.773 60.588\nVP1 D.25 201.734 -59.972 29.947\nVP1 E.25 188.821 -89.450 35.039\nVP1 F.25 181.411 -27.231 111.630\nVP1 A.26 212.252 -7.021 -14.689\nVP1 B.26 207.296 -5.616 -49.932\nVP1 C.26 202.258 -37.979 -57.625\nVP1 D.26 202.447 -58.107 -28.795\nVP1 E.26 208.312 -38.422 -3.502\nVP1 F.26 194.875 8.020 -89.844\nVP1 A.27 172.744 -96.412 -78.614\nVP1 B.27 180.328 -64.988 -93.567\nVP1 C.27 162.448 -66.246 -122.040\nVP1 D.27 143.627 -95.884 -123.966\nVP1 E.27 150.400 -113.196 -97.207\nVP1 F.27 189.431 -22.274 -98.654\nVP1 A.28 115.840 -52.565 -170.687\nVP1 B.28 142.308 -34.549 -155.084\nVP1 C.28 136.013 -2.963 -164.813\nVP1 D.28 106.563 -1.153 -183.938\nVP1 E.28 95.117 -31.537 -186.657\nVP1 F.28 172.601 -21.786 -125.884\nVP1 A.29 120.180 63.925 -163.666\nVP1 B.29 145.779 43.636 -149.468\nVP1 C.29 159.485 64.414 -126.834\nVP1 D.29 142.475 95.172 -125.831\nVP1 E.29 118.863 93.705 -148.235\nVP1 F.29 167.645 8.810 -133.904\nVP1 A.30 179.765 92.072 -67.254\nVP1 B.30 185.944 61.517 -84.480\nVP1 C.30 200.427 42.773 -60.588\nVP1 D.30 201.734 59.972 -29.947\nVP1 E.30 188.821 89.450 -35.039\nVP1 F.30 181.411 27.231 -111.630\nVP1 A.31 -212.252 -7.021 14.689\nVP1 B.31 -207.296 -5.616 49.932\nVP1 C.31 -202.258 -37.979 57.625\nVP1 D.31 -202.447 -58.107 28.795\nVP1 E.31 -208.312 -38.422 3.502\nVP1 F.31 -194.875 8.020 89.844\nVP1 A.32 -172.744 -96.412 78.614\nVP1 B.32 -180.328 -64.988 93.567\nVP1 C.32 -162.448 -66.246 122.040\nVP1 D.32 -143.627 -95.884 123.966\nVP1 E.32 -150.400 -113.196 97.207\nVP1 F.32 -189.431 -22.274 98.654\nVP1 A.33 -115.840 -52.565 170.687\nVP1 B.33 -142.308 -34.549 155.084\nVP1 C.33 -136.013 -2.963 164.813\nVP1 D.33 -106.563 -1.153 183.938\nVP1 E.33 -95.117 -31.537 186.657\nVP1 F.33 -172.601 -21.786 125.884\nVP1 A.34 -120.180 63.925 163.666\nVP1 B.34 -145.779 43.636 149.468\nVP1 C.34 -159.485 64.414 126.834\nVP1 D.34 -142.475 95.172 125.831\nVP1 E.34 -118.863 93.705 148.235\nVP1 F.34 -167.645 8.810 133.904\nVP1 A.35 -179.765 92.072 67.254\nVP1 B.35 -185.944 61.517 84.480\nVP1 C.35 -200.427 42.773 60.588\nVP1 D.35 -201.734 59.972 29.947\nVP1 E.35 -188.821 89.450 35.039\nVP1 F.35 -181.411 27.231 111.630\nVP1 A.36 -212.252 7.021 -14.689\nVP1 B.36 -207.296 5.616 -49.932\nVP1 C.36 -202.258 37.979 -57.625\nVP1 D.36 -202.447 58.107 -28.795\nVP1 E.36 -208.312 38.422 -3.502\nVP1 F.36 -194.875 -8.020 -89.844\nVP1 A.37 -172.744 96.412 -78.614\nVP1 B.37 -180.328 64.988 -93.567\nVP1 C.37 -162.448 66.246 -122.040\nVP1 D.37 -143.627 95.884 -123.966\nVP1 E.37 -150.400 113.196 -97.207\nVP1 F.37 -189.431 22.274 -98.654\nVP1 A.38 -115.840 52.565 -170.687\nVP1 B.38 -142.308 34.549 -155.084\nVP1 C.38 -136.013 2.963 -164.813\nVP1 D.38 -106.563 1.153 -183.938\nVP1 E.38 -95.117 31.537 -186.657\nVP1 F.38 -172.601 21.786 -125.884\nVP1 A.39 -120.180 -63.925 -163.666\nVP1 B.39 -145.779 -43.636 -149.468\nVP1 C.39 -159.485 -64.414 -126.834\nVP1 D.39 -142.475 -95.172 -125.831\nVP1 E.39 -118.863 -93.705 -148.235\nVP1 F.39 -167.645 -8.810 -133.904\nVP1 A.40 -179.765 -92.072 -67.254\nVP1 B.40 -185.944 -61.517 -84.480\nVP1 C.40 -200.427 -42.773 -60.588\nVP1 D.40 -201.734 -59.972 -29.947\nVP1 E.40 -188.821 -89.450 -35.039\nVP1 F.40 -181.411 -27.231 -111.630\nVP1 A.41 14.689 212.252 7.021\nVP1 B.41 49.932 207.296 5.616\nVP1 C.41 57.625 202.258 37.979\nVP1 D.41 28.795 202.447 58.107\nVP1 E.41 3.502 208.312 38.422\nVP1 F.41 89.844 194.875 -8.020\nVP1 A.42 78.614 172.744 96.412\nVP1 B.42 93.567 180.328 64.988\nVP1 C.42 122.040 162.448 66.246\nVP1 D.42 123.966 143.627 95.884\nVP1 E.42 97.207 150.400 113.196\nVP1 F.42 98.654 189.431 22.274\nVP1 A.43 170.687 115.840 52.565\nVP1 B.43 155.084 142.308 34.549\nVP1 C.43 164.813 136.013 2.963\nVP1 D.43 183.938 106.563 1.153\nVP1 E.43 186.657 95.117 31.537\nVP1 F.43 125.884 172.601 21.786\nVP1 A.44 163.666 120.180 -63.925\nVP1 B.44 149.468 145.779 -43.636\nVP1 C.44 126.834 159.485 -64.414\nVP1 D.44 125.831 142.475 -95.172\nVP1 E.44 148.235 118.863 -93.705\nVP1 F.44 133.904 167.645 -8.810\nVP1 A.45 67.254 179.765 -92.072\nVP1 B.45 84.480 185.944 -61.517\nVP1 C.45 60.588 200.427 -42.773\nVP1 D.45 29.947 201.734 -59.972\nVP1 E.45 35.039 188.821 -89.450\nVP1 F.45 111.630 181.411 -27.231\nVP1 A.46 -14.689 212.252 -7.021\nVP1 B.46 -49.932 207.296 -5.616\nVP1 C.46 -57.625 202.258 -37.979\nVP1 D.46 -28.795 202.447 -58.107\nVP1 E.46 -3.502 208.312 -38.422\nVP1 F.46 -89.844 194.875 8.020\nVP1 A.47 -78.614 172.744 -96.412\nVP1 B.47 -93.567 180.328 -64.988\nVP1 C.47 -122.040 162.448 -66.246\nVP1 D.47 -123.966 143.627 -95.884\nVP1 E.47 -97.207 150.400 -113.196\nVP1 F.47 -98.654 189.431 -22.274\nVP1 A.48 -170.687 115.840 -52.565\nVP1 B.48 -155.084 142.308 -34.549\nVP1 C.48 -164.813 136.013 -2.963\nVP1 D.48 -183.938 106.563 -1.153\nVP1 E.48 -186.657 95.117 -31.537\nVP1 F.48 -125.884 172.601 -21.786\nVP1 A.49 -163.666 120.180 63.925\nVP1 B.49 -149.468 145.779 43.636\nVP1 C.49 -126.834 159.485 64.414\nVP1 D.49 -125.831 142.475 95.172\nVP1 E.49 -148.235 118.863 93.705\nVP1 F.49 -133.904 167.645 8.810\nVP1 A.50 -67.254 179.765 92.072\nVP1 B.50 -84.480 185.944 61.517\nVP1 C.50 -60.588 200.427 42.773\nVP1 D.50 -29.947 201.734 59.972\nVP1 E.50 -35.039 188.821 89.450\nVP1 F.50 -111.630 181.411 27.231\nVP1 A.51 14.689 -212.252 -7.021\nVP1 B.51 49.932 -207.296 -5.616\nVP1 C.51 57.625 -202.258 -37.979\nVP1 D.51 28.795 -202.447 -58.107\nVP1 E.51 3.502 -208.312 -38.422\nVP1 F.51 89.844 -194.875 8.020\nVP1 A.52 78.614 -172.744 -96.412\nVP1 B.52 93.567 -180.328 -64.988\nVP1 C.52 122.040 -162.448 -66.246\nVP1 D.52 123.966 -143.627 -95.884\nVP1 E.52 97.207 -150.400 -113.196\nVP1 F.52 98.654 -189.431 -22.274\nVP1 A.53 170.687 -115.840 -52.565\nVP1 B.53 155.084 -142.308 -34.549\nVP1 C.53 164.813 -136.013 -2.963\nVP1 D.53 183.938 -106.563 -1.153\nVP1 E.53 186.657 -95.117 -31.537\nVP1 F.53 125.884 -172.601 -21.786\nVP1 A.54 163.666 -120.180 63.925\nVP1 B.54 149.468 -145.779 43.636\nVP1 C.54 126.834 -159.485 64.414\nVP1 D.54 125.831 -142.475 95.172\nVP1 E.54 148.235 -118.863 93.705\nVP1 F.54 133.904 -167.645 8.810\nVP1 A.55 67.254 -179.765 92.072\nVP1 B.55 84.480 -185.944 61.517\nVP1 C.55 60.588 -200.427 42.773\nVP1 D.55 29.947 -201.734 59.972\nVP1 E.55 35.039 -188.821 89.450\nVP1 F.55 111.630 -181.411 27.231\nVP1 A.56 -14.689 -212.252 7.021\nVP1 B.56 -49.932 -207.296 5.616\nVP1 C.56 -57.625 -202.258 37.979\nVP1 D.56 -28.795 -202.447 58.107\nVP1 E.56 -3.502 -208.312 38.422\nVP1 F.56 -89.844 -194.875 -8.020\nVP1 A.57 -78.614 -172.744 96.412\nVP1 B.57 -93.567 -180.328 64.988\nVP1 C.57 -122.040 -162.448 66.246\nVP1 D.57 -123.966 -143.627 95.884\nVP1 E.57 -97.207 -150.400 113.196\nVP1 F.57 -98.654 -189.431 22.274\nVP1 A.58 -170.687 -115.840 52.565\nVP1 B.58 -155.084 -142.308 34.549\nVP1 C.58 -164.813 -136.013 2.963\nVP1 D.58 -183.938 -106.563 1.153\nVP1 E.58 -186.657 -95.117 31.537\nVP1 F.58 -125.884 -172.601 21.786\nVP1 A.59 -163.666 -120.180 -63.925\nVP1 B.59 -149.468 -145.779 -43.636\nVP1 C.59 -126.834 -159.485 -64.414\nVP1 D.59 -125.831 -142.475 -95.172\nVP1 E.59 -148.235 -118.863 -93.705\nVP1 F.59 -133.904 -167.645 -8.810\nVP1 A.60 -67.254 -179.765 -92.072\nVP1 B.60 -84.480 -185.944 -61.517\nVP1 C.60 -60.588 -200.427 -42.773\nVP1 D.60 -29.947 -201.734 -59.972\nVP1 E.60 -35.039 -188.821 -89.450\nVP1 F.60 -111.630 -181.411 -27.231\n" } ], "options": [ { "label": "A", "value": "0.025", "unit": "" }, { "label": "B", "value": "0.058", "unit": "" }, { "label": "C", "value": "0.240", "unit": "" }, { "label": "D", "value": "0.293", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-1SVA", "family": "scattering_q_design", "ability": "design", "question": "The table lists the Cα centroid of every VP1 chain of the simian virus 40 capsid (PDB 1SVA), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (VP1), copy, x, y, z (angstrom). Select all points labelled VP1. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每条 VP1 链一个 Cα 质心 × 60 个操作；VP2/VP3 与 DNA 未包含；晶体结构 3.1 Å。", "inputs": [ { "name": "1SVA-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1SVA simian virus 40 capsid: CA centroid of every protein chain of assembly 1 (6 chains x 60 deposited operators); columns: component copy x y z (angstrom)\nVP1 A.01 7.021 14.689 212.252\nVP1 B.01 5.616 49.932 207.296\nVP1 C.01 37.979 57.625 202.258\nVP1 D.01 58.107 28.795 202.447\nVP1 E.01 38.422 3.502 208.312\nVP1 F.01 -8.020 89.844 194.875\nVP1 A.02 96.412 78.614 172.744\nVP1 B.02 64.988 93.567 180.328\nVP1 C.02 66.246 122.040 162.448\nVP1 D.02 95.884 123.966 143.627\nVP1 E.02 113.196 97.207 150.400\nVP1 F.02 22.274 98.654 189.431\nVP1 A.03 52.565 170.687 115.840\nVP1 B.03 34.549 155.084 142.308\nVP1 C.03 2.963 164.813 136.013\nVP1 D.03 1.153 183.938 106.563\nVP1 E.03 31.537 186.657 95.117\nVP1 F.03 21.786 125.884 172.601\nVP1 A.04 -63.925 163.666 120.180\nVP1 B.04 -43.636 149.468 145.779\nVP1 C.04 -64.414 126.834 159.485\nVP1 D.04 -95.172 125.831 142.475\nVP1 E.04 -93.705 148.235 118.863\nVP1 F.04 -8.810 133.904 167.645\nVP1 A.05 -92.072 67.254 179.765\nVP1 B.05 -61.517 84.480 185.944\nVP1 C.05 -42.773 60.588 200.427\nVP1 D.05 -59.972 29.947 201.734\nVP1 E.05 -89.450 35.039 188.821\nVP1 F.05 -27.231 111.630 181.411\nVP1 A.06 -7.021 -14.689 212.252\nVP1 B.06 -5.616 -49.932 207.296\nVP1 C.06 -37.979 -57.625 202.258\nVP1 D.06 -58.107 -28.795 202.447\nVP1 E.06 -38.422 -3.502 208.312\nVP1 F.06 8.020 -89.844 194.875\nVP1 A.07 -96.412 -78.614 172.744\nVP1 B.07 -64.988 -93.567 180.328\nVP1 C.07 -66.246 -122.040 162.448\nVP1 D.07 -95.884 -123.966 143.627\nVP1 E.07 -113.196 -97.207 150.400\nVP1 F.07 -22.274 -98.654 189.431\nVP1 A.08 -52.565 -170.687 115.840\nVP1 B.08 -34.549 -155.084 142.308\nVP1 C.08 -2.963 -164.813 136.013\nVP1 D.08 -1.153 -183.938 106.563\nVP1 E.08 -31.537 -186.657 95.117\nVP1 F.08 -21.786 -125.884 172.601\nVP1 A.09 63.925 -163.666 120.180\nVP1 B.09 43.636 -149.468 145.779\nVP1 C.09 64.414 -126.834 159.485\nVP1 D.09 95.172 -125.831 142.475\nVP1 E.09 93.705 -148.235 118.863\nVP1 F.09 8.810 -133.904 167.645\nVP1 A.10 92.072 -67.254 179.765\nVP1 B.10 61.517 -84.480 185.944\nVP1 C.10 42.773 -60.588 200.427\nVP1 D.10 59.972 -29.947 201.734\nVP1 E.10 89.450 -35.039 188.821\nVP1 F.10 27.231 -111.630 181.411\nVP1 A.11 -7.021 14.689 -212.252\nVP1 B.11 -5.616 49.932 -207.296\nVP1 C.11 -37.979 57.625 -202.258\nVP1 D.11 -58.107 28.795 -202.447\nVP1 E.11 -38.422 3.502 -208.312\nVP1 F.11 8.020 89.844 -194.875\nVP1 A.12 -96.412 78.614 -172.744\nVP1 B.12 -64.988 93.567 -180.328\nVP1 C.12 -66.246 122.040 -162.448\nVP1 D.12 -95.884 123.966 -143.627\nVP1 E.12 -113.196 97.207 -150.400\nVP1 F.12 -22.274 98.654 -189.431\nVP1 A.13 -52.565 170.687 -115.840\nVP1 B.13 -34.549 155.084 -142.308\nVP1 C.13 -2.963 164.813 -136.013\nVP1 D.13 -1.153 183.938 -106.563\nVP1 E.13 -31.537 186.657 -95.117\nVP1 F.13 -21.786 125.884 -172.601\nVP1 A.14 63.925 163.666 -120.180\nVP1 B.14 43.636 149.468 -145.779\nVP1 C.14 64.414 126.834 -159.485\nVP1 D.14 95.172 125.831 -142.475\nVP1 E.14 93.705 148.235 -118.863\nVP1 F.14 8.810 133.904 -167.645\nVP1 A.15 92.072 67.254 -179.765\nVP1 B.15 61.517 84.480 -185.944\nVP1 C.15 42.773 60.588 -200.427\nVP1 D.15 59.972 29.947 -201.734\nVP1 E.15 89.450 35.039 -188.821\nVP1 F.15 27.231 111.630 -181.411\nVP1 A.16 7.021 -14.689 -212.252\nVP1 B.16 5.616 -49.932 -207.296\nVP1 C.16 37.979 -57.625 -202.258\nVP1 D.16 58.107 -28.795 -202.447\nVP1 E.16 38.422 -3.502 -208.312\nVP1 F.16 -8.020 -89.844 -194.875\nVP1 A.17 96.412 -78.614 -172.744\nVP1 B.17 64.988 -93.567 -180.328\nVP1 C.17 66.246 -122.040 -162.448\nVP1 D.17 95.884 -123.966 -143.627\nVP1 E.17 113.196 -97.207 -150.400\nVP1 F.17 22.274 -98.654 -189.431\nVP1 A.18 52.565 -170.687 -115.840\nVP1 B.18 34.549 -155.084 -142.308\nVP1 C.18 2.963 -164.813 -136.013\nVP1 D.18 1.153 -183.938 -106.563\nVP1 E.18 31.537 -186.657 -95.117\nVP1 F.18 21.786 -125.884 -172.601\nVP1 A.19 -63.925 -163.666 -120.180\nVP1 B.19 -43.636 -149.468 -145.779\nVP1 C.19 -64.414 -126.834 -159.485\nVP1 D.19 -95.172 -125.831 -142.475\nVP1 E.19 -93.705 -148.235 -118.863\nVP1 F.19 -8.810 -133.904 -167.645\nVP1 A.20 -92.072 -67.254 -179.765\nVP1 B.20 -61.517 -84.480 -185.944\nVP1 C.20 -42.773 -60.588 -200.427\nVP1 D.20 -59.972 -29.947 -201.734\nVP1 E.20 -89.450 -35.039 -188.821\nVP1 F.20 -27.231 -111.630 -181.411\nVP1 A.21 212.252 7.021 14.689\nVP1 B.21 207.296 5.616 49.932\nVP1 C.21 202.258 37.979 57.625\nVP1 D.21 202.447 58.107 28.795\nVP1 E.21 208.312 38.422 3.502\nVP1 F.21 194.875 -8.020 89.844\nVP1 A.22 172.744 96.412 78.614\nVP1 B.22 180.328 64.988 93.567\nVP1 C.22 162.448 66.246 122.040\nVP1 D.22 143.627 95.884 123.966\nVP1 E.22 150.400 113.196 97.207\nVP1 F.22 189.431 22.274 98.654\nVP1 A.23 115.840 52.565 170.687\nVP1 B.23 142.308 34.549 155.084\nVP1 C.23 136.013 2.963 164.813\nVP1 D.23 106.563 1.153 183.938\nVP1 E.23 95.117 31.537 186.657\nVP1 F.23 172.601 21.786 125.884\nVP1 A.24 120.180 -63.925 163.666\nVP1 B.24 145.779 -43.636 149.468\nVP1 C.24 159.485 -64.414 126.834\nVP1 D.24 142.475 -95.172 125.831\nVP1 E.24 118.863 -93.705 148.235\nVP1 F.24 167.645 -8.810 133.904\nVP1 A.25 179.765 -92.072 67.254\nVP1 B.25 185.944 -61.517 84.480\nVP1 C.25 200.427 -42.773 60.588\nVP1 D.25 201.734 -59.972 29.947\nVP1 E.25 188.821 -89.450 35.039\nVP1 F.25 181.411 -27.231 111.630\nVP1 A.26 212.252 -7.021 -14.689\nVP1 B.26 207.296 -5.616 -49.932\nVP1 C.26 202.258 -37.979 -57.625\nVP1 D.26 202.447 -58.107 -28.795\nVP1 E.26 208.312 -38.422 -3.502\nVP1 F.26 194.875 8.020 -89.844\nVP1 A.27 172.744 -96.412 -78.614\nVP1 B.27 180.328 -64.988 -93.567\nVP1 C.27 162.448 -66.246 -122.040\nVP1 D.27 143.627 -95.884 -123.966\nVP1 E.27 150.400 -113.196 -97.207\nVP1 F.27 189.431 -22.274 -98.654\nVP1 A.28 115.840 -52.565 -170.687\nVP1 B.28 142.308 -34.549 -155.084\nVP1 C.28 136.013 -2.963 -164.813\nVP1 D.28 106.563 -1.153 -183.938\nVP1 E.28 95.117 -31.537 -186.657\nVP1 F.28 172.601 -21.786 -125.884\nVP1 A.29 120.180 63.925 -163.666\nVP1 B.29 145.779 43.636 -149.468\nVP1 C.29 159.485 64.414 -126.834\nVP1 D.29 142.475 95.172 -125.831\nVP1 E.29 118.863 93.705 -148.235\nVP1 F.29 167.645 8.810 -133.904\nVP1 A.30 179.765 92.072 -67.254\nVP1 B.30 185.944 61.517 -84.480\nVP1 C.30 200.427 42.773 -60.588\nVP1 D.30 201.734 59.972 -29.947\nVP1 E.30 188.821 89.450 -35.039\nVP1 F.30 181.411 27.231 -111.630\nVP1 A.31 -212.252 -7.021 14.689\nVP1 B.31 -207.296 -5.616 49.932\nVP1 C.31 -202.258 -37.979 57.625\nVP1 D.31 -202.447 -58.107 28.795\nVP1 E.31 -208.312 -38.422 3.502\nVP1 F.31 -194.875 8.020 89.844\nVP1 A.32 -172.744 -96.412 78.614\nVP1 B.32 -180.328 -64.988 93.567\nVP1 C.32 -162.448 -66.246 122.040\nVP1 D.32 -143.627 -95.884 123.966\nVP1 E.32 -150.400 -113.196 97.207\nVP1 F.32 -189.431 -22.274 98.654\nVP1 A.33 -115.840 -52.565 170.687\nVP1 B.33 -142.308 -34.549 155.084\nVP1 C.33 -136.013 -2.963 164.813\nVP1 D.33 -106.563 -1.153 183.938\nVP1 E.33 -95.117 -31.537 186.657\nVP1 F.33 -172.601 -21.786 125.884\nVP1 A.34 -120.180 63.925 163.666\nVP1 B.34 -145.779 43.636 149.468\nVP1 C.34 -159.485 64.414 126.834\nVP1 D.34 -142.475 95.172 125.831\nVP1 E.34 -118.863 93.705 148.235\nVP1 F.34 -167.645 8.810 133.904\nVP1 A.35 -179.765 92.072 67.254\nVP1 B.35 -185.944 61.517 84.480\nVP1 C.35 -200.427 42.773 60.588\nVP1 D.35 -201.734 59.972 29.947\nVP1 E.35 -188.821 89.450 35.039\nVP1 F.35 -181.411 27.231 111.630\nVP1 A.36 -212.252 7.021 -14.689\nVP1 B.36 -207.296 5.616 -49.932\nVP1 C.36 -202.258 37.979 -57.625\nVP1 D.36 -202.447 58.107 -28.795\nVP1 E.36 -208.312 38.422 -3.502\nVP1 F.36 -194.875 -8.020 -89.844\nVP1 A.37 -172.744 96.412 -78.614\nVP1 B.37 -180.328 64.988 -93.567\nVP1 C.37 -162.448 66.246 -122.040\nVP1 D.37 -143.627 95.884 -123.966\nVP1 E.37 -150.400 113.196 -97.207\nVP1 F.37 -189.431 22.274 -98.654\nVP1 A.38 -115.840 52.565 -170.687\nVP1 B.38 -142.308 34.549 -155.084\nVP1 C.38 -136.013 2.963 -164.813\nVP1 D.38 -106.563 1.153 -183.938\nVP1 E.38 -95.117 31.537 -186.657\nVP1 F.38 -172.601 21.786 -125.884\nVP1 A.39 -120.180 -63.925 -163.666\nVP1 B.39 -145.779 -43.636 -149.468\nVP1 C.39 -159.485 -64.414 -126.834\nVP1 D.39 -142.475 -95.172 -125.831\nVP1 E.39 -118.863 -93.705 -148.235\nVP1 F.39 -167.645 -8.810 -133.904\nVP1 A.40 -179.765 -92.072 -67.254\nVP1 B.40 -185.944 -61.517 -84.480\nVP1 C.40 -200.427 -42.773 -60.588\nVP1 D.40 -201.734 -59.972 -29.947\nVP1 E.40 -188.821 -89.450 -35.039\nVP1 F.40 -181.411 -27.231 -111.630\nVP1 A.41 14.689 212.252 7.021\nVP1 B.41 49.932 207.296 5.616\nVP1 C.41 57.625 202.258 37.979\nVP1 D.41 28.795 202.447 58.107\nVP1 E.41 3.502 208.312 38.422\nVP1 F.41 89.844 194.875 -8.020\nVP1 A.42 78.614 172.744 96.412\nVP1 B.42 93.567 180.328 64.988\nVP1 C.42 122.040 162.448 66.246\nVP1 D.42 123.966 143.627 95.884\nVP1 E.42 97.207 150.400 113.196\nVP1 F.42 98.654 189.431 22.274\nVP1 A.43 170.687 115.840 52.565\nVP1 B.43 155.084 142.308 34.549\nVP1 C.43 164.813 136.013 2.963\nVP1 D.43 183.938 106.563 1.153\nVP1 E.43 186.657 95.117 31.537\nVP1 F.43 125.884 172.601 21.786\nVP1 A.44 163.666 120.180 -63.925\nVP1 B.44 149.468 145.779 -43.636\nVP1 C.44 126.834 159.485 -64.414\nVP1 D.44 125.831 142.475 -95.172\nVP1 E.44 148.235 118.863 -93.705\nVP1 F.44 133.904 167.645 -8.810\nVP1 A.45 67.254 179.765 -92.072\nVP1 B.45 84.480 185.944 -61.517\nVP1 C.45 60.588 200.427 -42.773\nVP1 D.45 29.947 201.734 -59.972\nVP1 E.45 35.039 188.821 -89.450\nVP1 F.45 111.630 181.411 -27.231\nVP1 A.46 -14.689 212.252 -7.021\nVP1 B.46 -49.932 207.296 -5.616\nVP1 C.46 -57.625 202.258 -37.979\nVP1 D.46 -28.795 202.447 -58.107\nVP1 E.46 -3.502 208.312 -38.422\nVP1 F.46 -89.844 194.875 8.020\nVP1 A.47 -78.614 172.744 -96.412\nVP1 B.47 -93.567 180.328 -64.988\nVP1 C.47 -122.040 162.448 -66.246\nVP1 D.47 -123.966 143.627 -95.884\nVP1 E.47 -97.207 150.400 -113.196\nVP1 F.47 -98.654 189.431 -22.274\nVP1 A.48 -170.687 115.840 -52.565\nVP1 B.48 -155.084 142.308 -34.549\nVP1 C.48 -164.813 136.013 -2.963\nVP1 D.48 -183.938 106.563 -1.153\nVP1 E.48 -186.657 95.117 -31.537\nVP1 F.48 -125.884 172.601 -21.786\nVP1 A.49 -163.666 120.180 63.925\nVP1 B.49 -149.468 145.779 43.636\nVP1 C.49 -126.834 159.485 64.414\nVP1 D.49 -125.831 142.475 95.172\nVP1 E.49 -148.235 118.863 93.705\nVP1 F.49 -133.904 167.645 8.810\nVP1 A.50 -67.254 179.765 92.072\nVP1 B.50 -84.480 185.944 61.517\nVP1 C.50 -60.588 200.427 42.773\nVP1 D.50 -29.947 201.734 59.972\nVP1 E.50 -35.039 188.821 89.450\nVP1 F.50 -111.630 181.411 27.231\nVP1 A.51 14.689 -212.252 -7.021\nVP1 B.51 49.932 -207.296 -5.616\nVP1 C.51 57.625 -202.258 -37.979\nVP1 D.51 28.795 -202.447 -58.107\nVP1 E.51 3.502 -208.312 -38.422\nVP1 F.51 89.844 -194.875 8.020\nVP1 A.52 78.614 -172.744 -96.412\nVP1 B.52 93.567 -180.328 -64.988\nVP1 C.52 122.040 -162.448 -66.246\nVP1 D.52 123.966 -143.627 -95.884\nVP1 E.52 97.207 -150.400 -113.196\nVP1 F.52 98.654 -189.431 -22.274\nVP1 A.53 170.687 -115.840 -52.565\nVP1 B.53 155.084 -142.308 -34.549\nVP1 C.53 164.813 -136.013 -2.963\nVP1 D.53 183.938 -106.563 -1.153\nVP1 E.53 186.657 -95.117 -31.537\nVP1 F.53 125.884 -172.601 -21.786\nVP1 A.54 163.666 -120.180 63.925\nVP1 B.54 149.468 -145.779 43.636\nVP1 C.54 126.834 -159.485 64.414\nVP1 D.54 125.831 -142.475 95.172\nVP1 E.54 148.235 -118.863 93.705\nVP1 F.54 133.904 -167.645 8.810\nVP1 A.55 67.254 -179.765 92.072\nVP1 B.55 84.480 -185.944 61.517\nVP1 C.55 60.588 -200.427 42.773\nVP1 D.55 29.947 -201.734 59.972\nVP1 E.55 35.039 -188.821 89.450\nVP1 F.55 111.630 -181.411 27.231\nVP1 A.56 -14.689 -212.252 7.021\nVP1 B.56 -49.932 -207.296 5.616\nVP1 C.56 -57.625 -202.258 37.979\nVP1 D.56 -28.795 -202.447 58.107\nVP1 E.56 -3.502 -208.312 38.422\nVP1 F.56 -89.844 -194.875 -8.020\nVP1 A.57 -78.614 -172.744 96.412\nVP1 B.57 -93.567 -180.328 64.988\nVP1 C.57 -122.040 -162.448 66.246\nVP1 D.57 -123.966 -143.627 95.884\nVP1 E.57 -97.207 -150.400 113.196\nVP1 F.57 -98.654 -189.431 22.274\nVP1 A.58 -170.687 -115.840 52.565\nVP1 B.58 -155.084 -142.308 34.549\nVP1 C.58 -164.813 -136.013 2.963\nVP1 D.58 -183.938 -106.563 1.153\nVP1 E.58 -186.657 -95.117 31.537\nVP1 F.58 -125.884 -172.601 21.786\nVP1 A.59 -163.666 -120.180 -63.925\nVP1 B.59 -149.468 -145.779 -43.636\nVP1 C.59 -126.834 -159.485 -64.414\nVP1 D.59 -125.831 -142.475 -95.172\nVP1 E.59 -148.235 -118.863 -93.705\nVP1 F.59 -133.904 -167.645 -8.810\nVP1 A.60 -67.254 -179.765 -92.072\nVP1 B.60 -84.480 -185.944 -61.517\nVP1 C.60 -60.588 -200.427 -42.773\nVP1 D.60 -29.947 -201.734 -59.972\nVP1 E.60 -35.039 -188.821 -89.450\nVP1 F.60 -111.630 -181.411 -27.231\n" } ], "options": [ { "label": "A", "value": "0.0391", "unit": "nm^-1" }, { "label": "B", "value": "0.0653", "unit": "nm^-1" }, { "label": "C", "value": "0.0846", "unit": "nm^-1" }, { "label": "D", "value": "0.1172", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DEB-2FT1", "family": "debye_intensity", "ability": "inference", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Select all points labelled gp5. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.065 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "inputs": [ { "name": "2FT1-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "2FT1 bacteriophage HK97 head II capsid: CA centroid of every protein chain of assembly 1 (7 chains x 60 deposited operators); columns: component copy x y z (angstrom)\ngp5 A.01 395.422 9.559 -40.932\ngp5 B.01 408.676 48.241 -37.948\ngp5 C.01 408.029 72.895 -70.202\ngp5 D.01 390.217 60.395 -104.365\ngp5 E.01 373.347 23.686 -105.500\ngp5 F.01 377.055 -0.519 -77.928\ngp5 G.01 380.015 -40.788 -27.889\ngp5 A.02 390.336 3.422 47.254\ngp5 B.02 383.938 22.060 83.205\ngp5 C.02 397.018 59.981 89.485\ngp5 D.02 412.692 80.929 58.565\ngp5 E.02 414.807 63.626 22.102\ngp5 F.02 406.747 28.045 16.725\ngp5 G.02 388.417 -32.800 6.923\ngp5 A.03 329.413 -57.736 66.957\ngp5 B.03 294.611 -67.305 86.403\ngp5 C.03 286.126 -51.307 122.743\ngp5 D.03 310.236 -22.472 137.836\ngp5 E.03 342.129 -10.173 116.272\ngp5 F.03 352.499 -27.017 85.150\ngp5 G.03 367.667 -53.809 28.703\ngp5 A.04 296.846 -89.397 -9.051\ngp5 B.04 264.142 -96.355 -32.775\ngp5 C.04 228.602 -107.173 -16.391\ngp5 D.04 224.439 -106.911 23.898\ngp5 E.04 255.752 -95.723 46.871\ngp5 F.04 289.281 -89.613 32.786\ngp5 G.04 346.441 -74.781 7.351\ngp5 A.05 337.642 -47.807 -75.730\ngp5 B.05 334.638 -24.944 -109.628\ngp5 C.05 303.942 -30.413 -135.637\ngp5 D.05 273.871 -55.697 -125.790\ngp5 E.05 275.046 -74.797 -90.192\ngp5 F.05 304.457 -73.236 -68.002\ngp5 G.05 354.072 -66.734 -27.625\ngp5 A.06 220.515 1.584 -228.376\ngp5 B.06 187.151 -16.987 -213.450\ngp5 C.06 190.249 -44.093 -183.379\ngp5 D.06 226.042 -49.574 -165.231\ngp5 E.06 257.842 -27.795 -177.390\ngp5 F.06 256.539 -5.995 -207.104\ngp5 G.06 252.623 35.230 -256.292\ngp5 A.07 170.118 63.204 -267.149\ngp5 B.07 135.663 85.419 -266.719\ngp5 C.07 100.791 69.290 -253.591\ngp5 D.07 101.058 32.401 -236.868\ngp5 E.07 136.100 12.547 -233.495\ngp5 F.07 167.294 24.993 -248.722\ngp5 G.07 222.318 49.145 -271.598\ngp5 A.08 218.644 136.759 -275.813\ngp5 B.08 222.979 176.796 -268.124\ngp5 C.08 190.759 201.502 -268.213\ngp5 D.08 153.641 185.675 -271.722\ngp5 E.08 149.528 145.595 -274.900\ngp5 F.08 178.491 123.107 -278.807\ngp5 G.08 229.365 83.857 -281.174\ngp5 A.09 299.033 120.599 -242.394\ngp5 B.09 328.430 130.863 -215.724\ngp5 C.09 335.820 169.831 -207.039\ngp5 D.09 311.122 198.429 -221.625\ngp5 E.09 279.570 187.481 -244.385\ngp5 F.09 274.656 152.756 -255.784\ngp5 G.09 264.025 91.396 -271.786\ngp5 A.10 300.189 37.056 -213.076\ngp5 B.10 306.287 11.099 -181.933\ngp5 C.10 335.505 18.045 -154.609\ngp5 D.10 355.869 53.037 -155.810\ngp5 E.10 346.512 80.320 -184.121\ngp5 F.10 322.892 72.967 -211.469\ngp5 G.10 278.399 61.343 -256.408\ngp5 A.11 1.584 220.515 228.376\ngp5 B.11 -16.987 187.151 213.450\ngp5 C.11 -44.093 190.249 183.379\ngp5 D.11 -49.574 226.042 165.231\ngp5 E.11 -27.795 257.842 177.390\ngp5 F.11 -5.995 256.539 207.104\ngp5 G.11 35.230 252.623 256.292\ngp5 A.12 63.204 170.118 267.149\ngp5 B.12 85.419 135.663 266.719\ngp5 C.12 69.290 100.791 253.591\ngp5 D.12 32.401 101.058 236.868\ngp5 E.12 12.547 136.100 233.495\ngp5 F.12 24.993 167.294 248.722\ngp5 G.12 49.145 222.318 271.598\ngp5 A.13 136.759 218.644 275.813\ngp5 B.13 176.796 222.979 268.124\ngp5 C.13 201.502 190.759 268.213\ngp5 D.13 185.675 153.641 271.722\ngp5 E.13 145.595 149.528 274.900\ngp5 F.13 123.107 178.491 278.807\ngp5 G.13 83.857 229.365 281.174\ngp5 A.14 120.599 299.033 242.394\ngp5 B.14 130.863 328.430 215.724\ngp5 C.14 169.831 335.820 207.039\ngp5 D.14 198.429 311.122 221.625\ngp5 E.14 187.481 279.570 244.385\ngp5 F.14 152.756 274.656 255.784\ngp5 G.14 91.396 264.025 271.786\ngp5 A.15 37.056 300.189 213.076\ngp5 B.15 11.099 306.287 181.933\ngp5 C.15 18.045 335.505 154.609\ngp5 D.15 53.037 355.869 155.810\ngp5 E.15 80.320 346.512 184.121\ngp5 F.15 72.967 322.892 211.469\ngp5 G.15 61.343 278.399 256.408\ngp5 A.16 9.559 395.422 40.932\ngp5 B.16 48.241 408.676 37.948\ngp5 C.16 72.895 408.029 70.202\ngp5 D.16 60.395 390.217 104.365\ngp5 E.16 23.686 373.347 105.500\ngp5 F.16 -0.519 377.055 77.928\ngp5 G.16 -40.788 380.015 27.889\ngp5 A.17 3.422 390.336 -47.254\ngp5 B.17 22.060 383.938 -83.205\ngp5 C.17 59.981 397.018 -89.485\ngp5 D.17 80.929 412.692 -58.565\ngp5 E.17 63.626 414.807 -22.102\ngp5 F.17 28.045 406.747 -16.725\ngp5 G.17 -32.800 388.417 -6.923\ngp5 A.18 -57.736 329.413 -66.957\ngp5 B.18 -67.305 294.611 -86.403\ngp5 C.18 -51.307 286.126 -122.743\ngp5 D.18 -22.472 310.236 -137.836\ngp5 E.18 -10.173 342.129 -116.272\ngp5 F.18 -27.017 352.499 -85.150\ngp5 G.18 -53.809 367.667 -28.703\ngp5 A.19 -89.397 296.846 9.051\ngp5 B.19 -96.355 264.142 32.775\ngp5 C.19 -107.173 228.602 16.391\ngp5 D.19 -106.911 224.439 -23.898\ngp5 E.19 -95.723 255.752 -46.871\ngp5 F.19 -89.613 289.281 -32.786\ngp5 G.19 -74.781 346.441 -7.351\ngp5 A.20 -47.807 337.642 75.730\ngp5 B.20 -24.944 334.638 109.628\ngp5 C.20 -30.413 303.942 135.637\ngp5 D.20 -55.697 273.871 125.790\ngp5 E.20 -74.797 275.046 90.192\ngp5 F.20 -73.236 304.457 68.002\ngp5 G.20 -66.734 354.072 27.625\ngp5 A.21 426.086 244.816 -4.306\ngp5 B.21 423.818 223.318 30.530\ngp5 C.21 409.628 240.405 64.518\ngp5 D.21 393.682 277.601 62.852\ngp5 E.21 392.125 296.800 27.322\ngp5 F.21 408.339 283.429 -2.979\ngp5 G.21 432.915 257.723 -56.547\ngp5 A.22 435.198 170.136 -50.996\ngp5 B.22 426.879 130.177 -54.857\ngp5 C.22 425.169 106.133 -22.185\ngp5 D.22 427.502 122.639 14.730\ngp5 E.22 431.326 162.725 18.185\ngp5 F.22 436.851 184.540 -11.029\ngp5 G.22 442.060 222.694 -62.520\ngp5 A.23 405.375 185.308 -132.976\ngp5 B.23 379.707 174.971 -163.227\ngp5 C.23 370.537 136.038 -170.202\ngp5 D.23 383.534 107.668 -144.379\ngp5 E.23 405.223 118.809 -112.147\ngp5 F.23 417.118 153.398 -107.452\ngp5 G.23 433.923 214.638 -97.379\ngp5 A.24 377.831 269.366 -136.952\ngp5 B.24 347.493 295.797 -144.816\ngp5 C.24 321.230 288.793 -174.978\ngp5 D.24 322.539 253.378 -194.590\ngp5 E.24 349.891 225.744 -183.560\ngp5 F.24 376.410 233.040 -158.996\ngp5 G.24 419.749 244.687 -112.950\ngp5 A.25 390.631 306.144 -57.429\ngp5 B.25 374.755 325.677 -25.068\ngp5 C.25 345.390 353.296 -29.913\ngp5 D.25 328.811 358.402 -66.515\ngp5 E.25 341.796 335.748 -97.363\ngp5 F.25 370.984 313.403 -94.428\ngp5 G.25 419.127 271.315 -87.714\ngp5 A.26 244.816 426.086 4.306\ngp5 B.26 223.318 423.818 -30.530\ngp5 C.26 240.405 409.628 -64.518\ngp5 D.26 277.601 393.682 -62.852\ngp5 E.26 296.800 392.125 -27.322\ngp5 F.26 283.429 408.339 2.979\ngp5 G.26 257.723 432.915 56.547\ngp5 A.27 170.136 435.198 50.996\ngp5 B.27 130.177 426.879 54.857\ngp5 C.27 106.133 425.169 22.185\ngp5 D.27 122.639 427.502 -14.730\ngp5 E.27 162.725 431.326 -18.185\ngp5 F.27 184.540 436.851 11.029\ngp5 G.27 222.694 442.060 62.520\ngp5 A.28 185.308 405.375 132.976\ngp5 B.28 174.971 379.707 163.227\ngp5 C.28 136.038 370.537 170.202\ngp5 D.28 107.668 383.534 144.379\ngp5 E.28 118.809 405.223 112.147\ngp5 F.28 153.398 417.118 107.452\ngp5 G.28 214.638 433.923 97.379\ngp5 A.29 269.366 377.831 136.952\ngp5 B.29 295.797 347.493 144.816\ngp5 C.29 288.793 321.230 174.978\ngp5 D.29 253.378 322.539 194.590\ngp5 E.29 225.744 349.891 183.560\ngp5 F.29 233.040 376.410 158.996\ngp5 G.29 244.687 419.749 112.950\ngp5 A.30 306.144 390.631 57.429\ngp5 B.30 325.677 374.755 25.068\ngp5 C.30 353.296 345.390 29.913\ngp5 D.30 358.402 328.811 66.515\ngp5 E.30 335.748 341.796 97.363\ngp5 F.30 313.403 370.984 94.428\ngp5 G.30 271.315 419.127 87.714\ngp5 A.31 19.997 -63.819 -113.733\ngp5 B.31 13.820 -33.876 -141.048\ngp5 C.31 -16.060 -6.893 -135.789\ngp5 D.31 -37.103 -7.100 -101.182\ngp5 E.31 -27.752 -34.094 -72.594\ngp5 F.31 -3.458 -61.230 -78.367\ngp5 G.31 42.129 -105.687 -87.286\ngp5 A.32 100.658 -78.912 -146.994\ngp5 B.32 134.095 -64.070 -165.501\ngp5 C.32 130.962 -35.184 -193.862\ngp5 D.32 94.940 -18.001 -200.773\ngp5 E.32 62.948 -29.918 -179.142\ngp5 F.32 64.388 -58.699 -156.132\ngp5 G.32 68.424 -106.098 -112.874\ngp5 A.33 150.540 -114.143 -82.878\ngp5 B.33 184.521 -112.119 -60.030\ngp5 C.33 219.451 -98.945 -75.996\ngp5 D.33 219.607 -83.729 -113.533\ngp5 E.33 184.917 -81.870 -134.186\ngp5 F.33 153.779 -97.214 -121.743\ngp5 G.33 98.733 -120.213 -97.760\ngp5 A.34 100.707 -120.825 -9.992\ngp5 B.34 95.412 -111.621 29.607\ngp5 C.34 127.118 -110.061 54.921\ngp5 D.34 164.612 -113.449 39.976\ngp5 E.34 169.599 -118.153 0.146\ngp5 F.34 141.180 -123.549 -22.726\ngp5 G.34 91.170 -128.526 -62.832\ngp5 A.35 20.027 -89.722 -29.062\ngp5 B.35 -10.087 -63.264 -20.465\ngp5 C.35 -18.435 -53.170 17.967\ngp5 D.35 5.956 -66.090 47.610\ngp5 E.35 38.162 -88.626 38.213\ngp5 F.35 44.002 -101.310 4.082\ngp5 G.35 56.188 -119.549 -56.358\ngp5 A.36 -63.819 19.997 113.733\ngp5 B.36 -33.876 13.820 141.048\ngp5 C.36 -6.893 -16.060 135.789\ngp5 D.36 -7.100 -37.103 101.182\ngp5 E.36 -34.094 -27.752 72.594\ngp5 F.36 -61.230 -3.458 78.367\ngp5 G.36 -105.687 42.129 87.286\ngp5 A.37 -78.912 100.658 146.994\ngp5 B.37 -64.070 134.095 165.501\ngp5 C.37 -35.184 130.962 193.862\ngp5 D.37 -18.001 94.940 200.773\ngp5 E.37 -29.918 62.948 179.142\ngp5 F.37 -58.699 64.388 156.132\ngp5 G.37 -106.098 68.424 112.874\ngp5 A.38 -114.143 150.540 82.878\ngp5 B.38 -112.119 184.521 60.030\ngp5 C.38 -98.945 219.451 75.996\ngp5 D.38 -83.729 219.607 113.533\ngp5 E.38 -81.870 184.917 134.186\ngp5 F.38 -97.214 153.779 121.743\ngp5 G.38 -120.213 98.733 97.760\ngp5 A.39 -120.825 100.707 9.992\ngp5 B.39 -111.621 95.412 -29.607\ngp5 C.39 -110.061 127.118 -54.921\ngp5 D.39 -113.449 164.612 -39.976\ngp5 E.39 -118.153 169.599 -0.146\ngp5 F.39 -123.549 141.180 22.726\ngp5 G.39 -128.526 91.170 62.832\ngp5 A.40 -89.722 20.027 29.062\ngp5 B.40 -63.264 -10.087 20.465\ngp5 C.40 -53.170 -18.435 -17.967\ngp5 D.40 -66.090 5.956 -47.610\ngp5 E.40 -88.626 38.162 -38.213\ngp5 F.40 -101.310 44.002 -4.082\ngp5 G.40 -119.549 56.188 56.358\ngp5 A.41 368.990 101.184 179.372\ngp5 B.41 379.642 80.553 145.583\ngp5 C.41 364.531 43.583 138.270\ngp5 D.41 335.512 28.890 162.407\ngp5 E.41 322.149 51.464 193.152\ngp5 F.41 338.170 83.314 202.576\ngp5 G.41 363.541 140.859 215.958\ngp5 A.42 399.818 176.448 144.368\ngp5 B.42 406.974 198.974 110.869\ngp5 C.42 418.830 181.396 76.242\ngp5 D.42 419.438 140.975 73.716\ngp5 E.42 408.066 119.058 105.712\ngp5 F.42 401.003 134.353 138.515\ngp5 G.42 384.520 161.761 194.294\ngp5 A.43 356.114 243.856 181.603\ngp5 B.43 332.660 277.134 176.778\ngp5 C.43 338.243 301.993 145.164\ngp5 D.43 364.320 291.459 116.016\ngp5 E.43 384.083 256.333 119.009\ngp5 F.43 382.358 235.317 149.261\ngp5 G.43 375.638 196.845 200.339\ngp5 A.44 298.276 210.252 239.619\ngp5 B.44 259.399 207.019 252.225\ngp5 C.44 234.139 238.713 249.788\ngp5 D.44 246.329 272.378 230.850\ngp5 E.44 283.343 273.580 214.667\ngp5 F.44 308.002 246.677 219.964\ngp5 G.44 349.171 197.626 225.739\ngp5 A.45 306.234 122.076 238.240\ngp5 B.45 288.435 85.525 232.946\ngp5 C.45 250.386 79.007 245.527\ngp5 D.45 228.525 110.101 259.521\ngp5 E.45 245.066 146.964 260.490\ngp5 F.45 280.692 152.734 252.914\ngp5 G.45 341.694 163.025 235.392\ngp5 A.46 134.979 21.927 248.282\ngp5 B.46 111.663 55.222 253.631\ngp5 C.46 128.318 90.648 264.411\ngp5 D.46 168.661 94.018 265.704\ngp5 E.46 191.425 62.042 256.072\ngp5 F.46 176.919 28.677 250.050\ngp5 G.46 150.945 -28.265 235.315\ngp5 A.47 69.212 -18.397 204.821\ngp5 B.47 36.329 -15.197 180.545\ngp5 C.47 10.750 16.104 184.353\ngp5 D.47 20.181 46.486 209.425\ngp5 E.47 54.951 45.005 229.975\ngp5 F.47 76.584 15.140 229.891\ngp5 G.47 116.174 -35.375 226.004\ngp5 A.48 105.109 -77.999 150.055\ngp5 B.48 109.377 -92.091 111.792\ngp5 C.48 78.161 -91.316 85.840\ngp5 D.48 43.892 -72.591 96.592\ngp5 E.48 41.623 -54.959 132.888\ngp5 F.48 68.118 -58.713 158.261\ngp5 G.48 116.426 -61.829 200.579\ngp5 A.49 193.061 -74.510 159.668\ngp5 B.49 229.856 -69.194 142.386\ngp5 C.49 237.390 -83.162 105.013\ngp5 D.49 207.025 -98.653 83.136\ngp5 E.49 169.860 -99.703 98.981\ngp5 F.49 163.221 -90.819 134.150\ngp5 G.49 151.353 -71.070 194.178\ngp5 A.50 211.522 -12.753 220.377\ngp5 B.50 231.270 21.850 230.047\ngp5 C.50 268.389 29.298 215.376\ngp5 D.50 284.137 4.317 187.653\ngp5 E.50 262.442 -27.393 175.113\ngp5 F.50 230.464 -36.809 190.879\ngp5 G.50 172.687 -50.326 215.646\ngp5 A.51 101.184 368.990 -179.372\ngp5 B.51 80.553 379.642 -145.583\ngp5 C.51 43.583 364.531 -138.270\ngp5 D.51 28.890 335.512 -162.407\ngp5 E.51 51.464 322.149 -193.152\ngp5 F.51 83.314 338.170 -202.576\ngp5 G.51 140.859 363.541 -215.958\ngp5 A.52 176.448 399.818 -144.368\ngp5 B.52 198.974 406.974 -110.869\ngp5 C.52 181.396 418.830 -76.242\ngp5 D.52 140.975 419.438 -73.716\ngp5 E.52 119.058 408.066 -105.712\ngp5 F.52 134.353 401.003 -138.515\ngp5 G.52 161.761 384.520 -194.294\ngp5 A.53 243.856 356.114 -181.603\ngp5 B.53 277.134 332.660 -176.778\ngp5 C.53 301.993 338.243 -145.164\ngp5 D.53 291.459 364.320 -116.016\ngp5 E.53 256.333 384.083 -119.009\ngp5 F.53 235.317 382.358 -149.261\ngp5 G.53 196.845 375.638 -200.339\ngp5 A.54 210.252 298.276 -239.619\ngp5 B.54 207.019 259.399 -252.225\ngp5 C.54 238.713 234.139 -249.788\ngp5 D.54 272.378 246.329 -230.850\ngp5 E.54 273.580 283.343 -214.667\ngp5 F.54 246.677 308.002 -219.964\ngp5 G.54 197.626 349.171 -225.739\ngp5 A.55 122.076 306.234 -238.240\ngp5 B.55 85.525 288.435 -232.946\ngp5 C.55 79.007 250.386 -245.527\ngp5 D.55 110.101 228.525 -259.521\ngp5 E.55 146.964 245.066 -260.490\ngp5 F.55 152.734 280.692 -252.914\ngp5 G.55 163.025 341.694 -235.392\ngp5 A.56 21.927 134.979 -248.282\ngp5 B.56 55.222 111.663 -253.631\ngp5 C.56 90.648 128.318 -264.411\ngp5 D.56 94.018 168.661 -265.704\ngp5 E.56 62.042 191.425 -256.072\ngp5 F.56 28.677 176.919 -250.050\ngp5 G.56 -28.265 150.945 -235.315\ngp5 A.57 -18.397 69.212 -204.821\ngp5 B.57 -15.197 36.329 -180.545\ngp5 C.57 16.104 10.750 -184.353\ngp5 D.57 46.486 20.181 -209.425\ngp5 E.57 45.005 54.951 -229.975\ngp5 F.57 15.140 76.584 -229.891\ngp5 G.57 -35.375 116.174 -226.004\ngp5 A.58 -77.999 105.109 -150.055\ngp5 B.58 -92.091 109.377 -111.792\ngp5 C.58 -91.316 78.161 -85.840\ngp5 D.58 -72.591 43.892 -96.592\ngp5 E.58 -54.959 41.623 -132.888\ngp5 F.58 -58.713 68.118 -158.261\ngp5 G.58 -61.829 116.426 -200.579\ngp5 A.59 -74.510 193.061 -159.668\ngp5 B.59 -69.194 229.856 -142.386\ngp5 C.59 -83.162 237.390 -105.013\ngp5 D.59 -98.653 207.025 -83.136\ngp5 E.59 -99.703 169.860 -98.981\ngp5 F.59 -90.819 163.221 -134.150\ngp5 G.59 -71.070 151.353 -194.178\ngp5 A.60 -12.753 211.522 -220.377\ngp5 B.60 21.850 231.270 -230.047\ngp5 C.60 29.298 268.389 -215.376\ngp5 D.60 4.317 284.137 -187.653\ngp5 E.60 -27.393 262.442 -175.113\ngp5 F.60 -36.809 230.464 -190.879\ngp5 G.60 -50.326 172.687 -215.646\n" } ], "options": [ { "label": "A", "value": "0.036", "unit": "" }, { "label": "B", "value": "0.079", "unit": "" }, { "label": "C", "value": "0.282", "unit": "" }, { "label": "D", "value": "0.330", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-QDES-2FT1", "family": "scattering_q_design", "ability": "design", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Select all points labelled gp5. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "inputs": [ { "name": "2FT1-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "2FT1 bacteriophage HK97 head II capsid: CA centroid of every protein chain of assembly 1 (7 chains x 60 deposited operators); columns: component copy x y z (angstrom)\ngp5 A.01 395.422 9.559 -40.932\ngp5 B.01 408.676 48.241 -37.948\ngp5 C.01 408.029 72.895 -70.202\ngp5 D.01 390.217 60.395 -104.365\ngp5 E.01 373.347 23.686 -105.500\ngp5 F.01 377.055 -0.519 -77.928\ngp5 G.01 380.015 -40.788 -27.889\ngp5 A.02 390.336 3.422 47.254\ngp5 B.02 383.938 22.060 83.205\ngp5 C.02 397.018 59.981 89.485\ngp5 D.02 412.692 80.929 58.565\ngp5 E.02 414.807 63.626 22.102\ngp5 F.02 406.747 28.045 16.725\ngp5 G.02 388.417 -32.800 6.923\ngp5 A.03 329.413 -57.736 66.957\ngp5 B.03 294.611 -67.305 86.403\ngp5 C.03 286.126 -51.307 122.743\ngp5 D.03 310.236 -22.472 137.836\ngp5 E.03 342.129 -10.173 116.272\ngp5 F.03 352.499 -27.017 85.150\ngp5 G.03 367.667 -53.809 28.703\ngp5 A.04 296.846 -89.397 -9.051\ngp5 B.04 264.142 -96.355 -32.775\ngp5 C.04 228.602 -107.173 -16.391\ngp5 D.04 224.439 -106.911 23.898\ngp5 E.04 255.752 -95.723 46.871\ngp5 F.04 289.281 -89.613 32.786\ngp5 G.04 346.441 -74.781 7.351\ngp5 A.05 337.642 -47.807 -75.730\ngp5 B.05 334.638 -24.944 -109.628\ngp5 C.05 303.942 -30.413 -135.637\ngp5 D.05 273.871 -55.697 -125.790\ngp5 E.05 275.046 -74.797 -90.192\ngp5 F.05 304.457 -73.236 -68.002\ngp5 G.05 354.072 -66.734 -27.625\ngp5 A.06 220.515 1.584 -228.376\ngp5 B.06 187.151 -16.987 -213.450\ngp5 C.06 190.249 -44.093 -183.379\ngp5 D.06 226.042 -49.574 -165.231\ngp5 E.06 257.842 -27.795 -177.390\ngp5 F.06 256.539 -5.995 -207.104\ngp5 G.06 252.623 35.230 -256.292\ngp5 A.07 170.118 63.204 -267.149\ngp5 B.07 135.663 85.419 -266.719\ngp5 C.07 100.791 69.290 -253.591\ngp5 D.07 101.058 32.401 -236.868\ngp5 E.07 136.100 12.547 -233.495\ngp5 F.07 167.294 24.993 -248.722\ngp5 G.07 222.318 49.145 -271.598\ngp5 A.08 218.644 136.759 -275.813\ngp5 B.08 222.979 176.796 -268.124\ngp5 C.08 190.759 201.502 -268.213\ngp5 D.08 153.641 185.675 -271.722\ngp5 E.08 149.528 145.595 -274.900\ngp5 F.08 178.491 123.107 -278.807\ngp5 G.08 229.365 83.857 -281.174\ngp5 A.09 299.033 120.599 -242.394\ngp5 B.09 328.430 130.863 -215.724\ngp5 C.09 335.820 169.831 -207.039\ngp5 D.09 311.122 198.429 -221.625\ngp5 E.09 279.570 187.481 -244.385\ngp5 F.09 274.656 152.756 -255.784\ngp5 G.09 264.025 91.396 -271.786\ngp5 A.10 300.189 37.056 -213.076\ngp5 B.10 306.287 11.099 -181.933\ngp5 C.10 335.505 18.045 -154.609\ngp5 D.10 355.869 53.037 -155.810\ngp5 E.10 346.512 80.320 -184.121\ngp5 F.10 322.892 72.967 -211.469\ngp5 G.10 278.399 61.343 -256.408\ngp5 A.11 1.584 220.515 228.376\ngp5 B.11 -16.987 187.151 213.450\ngp5 C.11 -44.093 190.249 183.379\ngp5 D.11 -49.574 226.042 165.231\ngp5 E.11 -27.795 257.842 177.390\ngp5 F.11 -5.995 256.539 207.104\ngp5 G.11 35.230 252.623 256.292\ngp5 A.12 63.204 170.118 267.149\ngp5 B.12 85.419 135.663 266.719\ngp5 C.12 69.290 100.791 253.591\ngp5 D.12 32.401 101.058 236.868\ngp5 E.12 12.547 136.100 233.495\ngp5 F.12 24.993 167.294 248.722\ngp5 G.12 49.145 222.318 271.598\ngp5 A.13 136.759 218.644 275.813\ngp5 B.13 176.796 222.979 268.124\ngp5 C.13 201.502 190.759 268.213\ngp5 D.13 185.675 153.641 271.722\ngp5 E.13 145.595 149.528 274.900\ngp5 F.13 123.107 178.491 278.807\ngp5 G.13 83.857 229.365 281.174\ngp5 A.14 120.599 299.033 242.394\ngp5 B.14 130.863 328.430 215.724\ngp5 C.14 169.831 335.820 207.039\ngp5 D.14 198.429 311.122 221.625\ngp5 E.14 187.481 279.570 244.385\ngp5 F.14 152.756 274.656 255.784\ngp5 G.14 91.396 264.025 271.786\ngp5 A.15 37.056 300.189 213.076\ngp5 B.15 11.099 306.287 181.933\ngp5 C.15 18.045 335.505 154.609\ngp5 D.15 53.037 355.869 155.810\ngp5 E.15 80.320 346.512 184.121\ngp5 F.15 72.967 322.892 211.469\ngp5 G.15 61.343 278.399 256.408\ngp5 A.16 9.559 395.422 40.932\ngp5 B.16 48.241 408.676 37.948\ngp5 C.16 72.895 408.029 70.202\ngp5 D.16 60.395 390.217 104.365\ngp5 E.16 23.686 373.347 105.500\ngp5 F.16 -0.519 377.055 77.928\ngp5 G.16 -40.788 380.015 27.889\ngp5 A.17 3.422 390.336 -47.254\ngp5 B.17 22.060 383.938 -83.205\ngp5 C.17 59.981 397.018 -89.485\ngp5 D.17 80.929 412.692 -58.565\ngp5 E.17 63.626 414.807 -22.102\ngp5 F.17 28.045 406.747 -16.725\ngp5 G.17 -32.800 388.417 -6.923\ngp5 A.18 -57.736 329.413 -66.957\ngp5 B.18 -67.305 294.611 -86.403\ngp5 C.18 -51.307 286.126 -122.743\ngp5 D.18 -22.472 310.236 -137.836\ngp5 E.18 -10.173 342.129 -116.272\ngp5 F.18 -27.017 352.499 -85.150\ngp5 G.18 -53.809 367.667 -28.703\ngp5 A.19 -89.397 296.846 9.051\ngp5 B.19 -96.355 264.142 32.775\ngp5 C.19 -107.173 228.602 16.391\ngp5 D.19 -106.911 224.439 -23.898\ngp5 E.19 -95.723 255.752 -46.871\ngp5 F.19 -89.613 289.281 -32.786\ngp5 G.19 -74.781 346.441 -7.351\ngp5 A.20 -47.807 337.642 75.730\ngp5 B.20 -24.944 334.638 109.628\ngp5 C.20 -30.413 303.942 135.637\ngp5 D.20 -55.697 273.871 125.790\ngp5 E.20 -74.797 275.046 90.192\ngp5 F.20 -73.236 304.457 68.002\ngp5 G.20 -66.734 354.072 27.625\ngp5 A.21 426.086 244.816 -4.306\ngp5 B.21 423.818 223.318 30.530\ngp5 C.21 409.628 240.405 64.518\ngp5 D.21 393.682 277.601 62.852\ngp5 E.21 392.125 296.800 27.322\ngp5 F.21 408.339 283.429 -2.979\ngp5 G.21 432.915 257.723 -56.547\ngp5 A.22 435.198 170.136 -50.996\ngp5 B.22 426.879 130.177 -54.857\ngp5 C.22 425.169 106.133 -22.185\ngp5 D.22 427.502 122.639 14.730\ngp5 E.22 431.326 162.725 18.185\ngp5 F.22 436.851 184.540 -11.029\ngp5 G.22 442.060 222.694 -62.520\ngp5 A.23 405.375 185.308 -132.976\ngp5 B.23 379.707 174.971 -163.227\ngp5 C.23 370.537 136.038 -170.202\ngp5 D.23 383.534 107.668 -144.379\ngp5 E.23 405.223 118.809 -112.147\ngp5 F.23 417.118 153.398 -107.452\ngp5 G.23 433.923 214.638 -97.379\ngp5 A.24 377.831 269.366 -136.952\ngp5 B.24 347.493 295.797 -144.816\ngp5 C.24 321.230 288.793 -174.978\ngp5 D.24 322.539 253.378 -194.590\ngp5 E.24 349.891 225.744 -183.560\ngp5 F.24 376.410 233.040 -158.996\ngp5 G.24 419.749 244.687 -112.950\ngp5 A.25 390.631 306.144 -57.429\ngp5 B.25 374.755 325.677 -25.068\ngp5 C.25 345.390 353.296 -29.913\ngp5 D.25 328.811 358.402 -66.515\ngp5 E.25 341.796 335.748 -97.363\ngp5 F.25 370.984 313.403 -94.428\ngp5 G.25 419.127 271.315 -87.714\ngp5 A.26 244.816 426.086 4.306\ngp5 B.26 223.318 423.818 -30.530\ngp5 C.26 240.405 409.628 -64.518\ngp5 D.26 277.601 393.682 -62.852\ngp5 E.26 296.800 392.125 -27.322\ngp5 F.26 283.429 408.339 2.979\ngp5 G.26 257.723 432.915 56.547\ngp5 A.27 170.136 435.198 50.996\ngp5 B.27 130.177 426.879 54.857\ngp5 C.27 106.133 425.169 22.185\ngp5 D.27 122.639 427.502 -14.730\ngp5 E.27 162.725 431.326 -18.185\ngp5 F.27 184.540 436.851 11.029\ngp5 G.27 222.694 442.060 62.520\ngp5 A.28 185.308 405.375 132.976\ngp5 B.28 174.971 379.707 163.227\ngp5 C.28 136.038 370.537 170.202\ngp5 D.28 107.668 383.534 144.379\ngp5 E.28 118.809 405.223 112.147\ngp5 F.28 153.398 417.118 107.452\ngp5 G.28 214.638 433.923 97.379\ngp5 A.29 269.366 377.831 136.952\ngp5 B.29 295.797 347.493 144.816\ngp5 C.29 288.793 321.230 174.978\ngp5 D.29 253.378 322.539 194.590\ngp5 E.29 225.744 349.891 183.560\ngp5 F.29 233.040 376.410 158.996\ngp5 G.29 244.687 419.749 112.950\ngp5 A.30 306.144 390.631 57.429\ngp5 B.30 325.677 374.755 25.068\ngp5 C.30 353.296 345.390 29.913\ngp5 D.30 358.402 328.811 66.515\ngp5 E.30 335.748 341.796 97.363\ngp5 F.30 313.403 370.984 94.428\ngp5 G.30 271.315 419.127 87.714\ngp5 A.31 19.997 -63.819 -113.733\ngp5 B.31 13.820 -33.876 -141.048\ngp5 C.31 -16.060 -6.893 -135.789\ngp5 D.31 -37.103 -7.100 -101.182\ngp5 E.31 -27.752 -34.094 -72.594\ngp5 F.31 -3.458 -61.230 -78.367\ngp5 G.31 42.129 -105.687 -87.286\ngp5 A.32 100.658 -78.912 -146.994\ngp5 B.32 134.095 -64.070 -165.501\ngp5 C.32 130.962 -35.184 -193.862\ngp5 D.32 94.940 -18.001 -200.773\ngp5 E.32 62.948 -29.918 -179.142\ngp5 F.32 64.388 -58.699 -156.132\ngp5 G.32 68.424 -106.098 -112.874\ngp5 A.33 150.540 -114.143 -82.878\ngp5 B.33 184.521 -112.119 -60.030\ngp5 C.33 219.451 -98.945 -75.996\ngp5 D.33 219.607 -83.729 -113.533\ngp5 E.33 184.917 -81.870 -134.186\ngp5 F.33 153.779 -97.214 -121.743\ngp5 G.33 98.733 -120.213 -97.760\ngp5 A.34 100.707 -120.825 -9.992\ngp5 B.34 95.412 -111.621 29.607\ngp5 C.34 127.118 -110.061 54.921\ngp5 D.34 164.612 -113.449 39.976\ngp5 E.34 169.599 -118.153 0.146\ngp5 F.34 141.180 -123.549 -22.726\ngp5 G.34 91.170 -128.526 -62.832\ngp5 A.35 20.027 -89.722 -29.062\ngp5 B.35 -10.087 -63.264 -20.465\ngp5 C.35 -18.435 -53.170 17.967\ngp5 D.35 5.956 -66.090 47.610\ngp5 E.35 38.162 -88.626 38.213\ngp5 F.35 44.002 -101.310 4.082\ngp5 G.35 56.188 -119.549 -56.358\ngp5 A.36 -63.819 19.997 113.733\ngp5 B.36 -33.876 13.820 141.048\ngp5 C.36 -6.893 -16.060 135.789\ngp5 D.36 -7.100 -37.103 101.182\ngp5 E.36 -34.094 -27.752 72.594\ngp5 F.36 -61.230 -3.458 78.367\ngp5 G.36 -105.687 42.129 87.286\ngp5 A.37 -78.912 100.658 146.994\ngp5 B.37 -64.070 134.095 165.501\ngp5 C.37 -35.184 130.962 193.862\ngp5 D.37 -18.001 94.940 200.773\ngp5 E.37 -29.918 62.948 179.142\ngp5 F.37 -58.699 64.388 156.132\ngp5 G.37 -106.098 68.424 112.874\ngp5 A.38 -114.143 150.540 82.878\ngp5 B.38 -112.119 184.521 60.030\ngp5 C.38 -98.945 219.451 75.996\ngp5 D.38 -83.729 219.607 113.533\ngp5 E.38 -81.870 184.917 134.186\ngp5 F.38 -97.214 153.779 121.743\ngp5 G.38 -120.213 98.733 97.760\ngp5 A.39 -120.825 100.707 9.992\ngp5 B.39 -111.621 95.412 -29.607\ngp5 C.39 -110.061 127.118 -54.921\ngp5 D.39 -113.449 164.612 -39.976\ngp5 E.39 -118.153 169.599 -0.146\ngp5 F.39 -123.549 141.180 22.726\ngp5 G.39 -128.526 91.170 62.832\ngp5 A.40 -89.722 20.027 29.062\ngp5 B.40 -63.264 -10.087 20.465\ngp5 C.40 -53.170 -18.435 -17.967\ngp5 D.40 -66.090 5.956 -47.610\ngp5 E.40 -88.626 38.162 -38.213\ngp5 F.40 -101.310 44.002 -4.082\ngp5 G.40 -119.549 56.188 56.358\ngp5 A.41 368.990 101.184 179.372\ngp5 B.41 379.642 80.553 145.583\ngp5 C.41 364.531 43.583 138.270\ngp5 D.41 335.512 28.890 162.407\ngp5 E.41 322.149 51.464 193.152\ngp5 F.41 338.170 83.314 202.576\ngp5 G.41 363.541 140.859 215.958\ngp5 A.42 399.818 176.448 144.368\ngp5 B.42 406.974 198.974 110.869\ngp5 C.42 418.830 181.396 76.242\ngp5 D.42 419.438 140.975 73.716\ngp5 E.42 408.066 119.058 105.712\ngp5 F.42 401.003 134.353 138.515\ngp5 G.42 384.520 161.761 194.294\ngp5 A.43 356.114 243.856 181.603\ngp5 B.43 332.660 277.134 176.778\ngp5 C.43 338.243 301.993 145.164\ngp5 D.43 364.320 291.459 116.016\ngp5 E.43 384.083 256.333 119.009\ngp5 F.43 382.358 235.317 149.261\ngp5 G.43 375.638 196.845 200.339\ngp5 A.44 298.276 210.252 239.619\ngp5 B.44 259.399 207.019 252.225\ngp5 C.44 234.139 238.713 249.788\ngp5 D.44 246.329 272.378 230.850\ngp5 E.44 283.343 273.580 214.667\ngp5 F.44 308.002 246.677 219.964\ngp5 G.44 349.171 197.626 225.739\ngp5 A.45 306.234 122.076 238.240\ngp5 B.45 288.435 85.525 232.946\ngp5 C.45 250.386 79.007 245.527\ngp5 D.45 228.525 110.101 259.521\ngp5 E.45 245.066 146.964 260.490\ngp5 F.45 280.692 152.734 252.914\ngp5 G.45 341.694 163.025 235.392\ngp5 A.46 134.979 21.927 248.282\ngp5 B.46 111.663 55.222 253.631\ngp5 C.46 128.318 90.648 264.411\ngp5 D.46 168.661 94.018 265.704\ngp5 E.46 191.425 62.042 256.072\ngp5 F.46 176.919 28.677 250.050\ngp5 G.46 150.945 -28.265 235.315\ngp5 A.47 69.212 -18.397 204.821\ngp5 B.47 36.329 -15.197 180.545\ngp5 C.47 10.750 16.104 184.353\ngp5 D.47 20.181 46.486 209.425\ngp5 E.47 54.951 45.005 229.975\ngp5 F.47 76.584 15.140 229.891\ngp5 G.47 116.174 -35.375 226.004\ngp5 A.48 105.109 -77.999 150.055\ngp5 B.48 109.377 -92.091 111.792\ngp5 C.48 78.161 -91.316 85.840\ngp5 D.48 43.892 -72.591 96.592\ngp5 E.48 41.623 -54.959 132.888\ngp5 F.48 68.118 -58.713 158.261\ngp5 G.48 116.426 -61.829 200.579\ngp5 A.49 193.061 -74.510 159.668\ngp5 B.49 229.856 -69.194 142.386\ngp5 C.49 237.390 -83.162 105.013\ngp5 D.49 207.025 -98.653 83.136\ngp5 E.49 169.860 -99.703 98.981\ngp5 F.49 163.221 -90.819 134.150\ngp5 G.49 151.353 -71.070 194.178\ngp5 A.50 211.522 -12.753 220.377\ngp5 B.50 231.270 21.850 230.047\ngp5 C.50 268.389 29.298 215.376\ngp5 D.50 284.137 4.317 187.653\ngp5 E.50 262.442 -27.393 175.113\ngp5 F.50 230.464 -36.809 190.879\ngp5 G.50 172.687 -50.326 215.646\ngp5 A.51 101.184 368.990 -179.372\ngp5 B.51 80.553 379.642 -145.583\ngp5 C.51 43.583 364.531 -138.270\ngp5 D.51 28.890 335.512 -162.407\ngp5 E.51 51.464 322.149 -193.152\ngp5 F.51 83.314 338.170 -202.576\ngp5 G.51 140.859 363.541 -215.958\ngp5 A.52 176.448 399.818 -144.368\ngp5 B.52 198.974 406.974 -110.869\ngp5 C.52 181.396 418.830 -76.242\ngp5 D.52 140.975 419.438 -73.716\ngp5 E.52 119.058 408.066 -105.712\ngp5 F.52 134.353 401.003 -138.515\ngp5 G.52 161.761 384.520 -194.294\ngp5 A.53 243.856 356.114 -181.603\ngp5 B.53 277.134 332.660 -176.778\ngp5 C.53 301.993 338.243 -145.164\ngp5 D.53 291.459 364.320 -116.016\ngp5 E.53 256.333 384.083 -119.009\ngp5 F.53 235.317 382.358 -149.261\ngp5 G.53 196.845 375.638 -200.339\ngp5 A.54 210.252 298.276 -239.619\ngp5 B.54 207.019 259.399 -252.225\ngp5 C.54 238.713 234.139 -249.788\ngp5 D.54 272.378 246.329 -230.850\ngp5 E.54 273.580 283.343 -214.667\ngp5 F.54 246.677 308.002 -219.964\ngp5 G.54 197.626 349.171 -225.739\ngp5 A.55 122.076 306.234 -238.240\ngp5 B.55 85.525 288.435 -232.946\ngp5 C.55 79.007 250.386 -245.527\ngp5 D.55 110.101 228.525 -259.521\ngp5 E.55 146.964 245.066 -260.490\ngp5 F.55 152.734 280.692 -252.914\ngp5 G.55 163.025 341.694 -235.392\ngp5 A.56 21.927 134.979 -248.282\ngp5 B.56 55.222 111.663 -253.631\ngp5 C.56 90.648 128.318 -264.411\ngp5 D.56 94.018 168.661 -265.704\ngp5 E.56 62.042 191.425 -256.072\ngp5 F.56 28.677 176.919 -250.050\ngp5 G.56 -28.265 150.945 -235.315\ngp5 A.57 -18.397 69.212 -204.821\ngp5 B.57 -15.197 36.329 -180.545\ngp5 C.57 16.104 10.750 -184.353\ngp5 D.57 46.486 20.181 -209.425\ngp5 E.57 45.005 54.951 -229.975\ngp5 F.57 15.140 76.584 -229.891\ngp5 G.57 -35.375 116.174 -226.004\ngp5 A.58 -77.999 105.109 -150.055\ngp5 B.58 -92.091 109.377 -111.792\ngp5 C.58 -91.316 78.161 -85.840\ngp5 D.58 -72.591 43.892 -96.592\ngp5 E.58 -54.959 41.623 -132.888\ngp5 F.58 -58.713 68.118 -158.261\ngp5 G.58 -61.829 116.426 -200.579\ngp5 A.59 -74.510 193.061 -159.668\ngp5 B.59 -69.194 229.856 -142.386\ngp5 C.59 -83.162 237.390 -105.013\ngp5 D.59 -98.653 207.025 -83.136\ngp5 E.59 -99.703 169.860 -98.981\ngp5 F.59 -90.819 163.221 -134.150\ngp5 G.59 -71.070 151.353 -194.178\ngp5 A.60 -12.753 211.522 -220.377\ngp5 B.60 21.850 231.270 -230.047\ngp5 C.60 29.298 268.389 -215.376\ngp5 D.60 4.317 284.137 -187.653\ngp5 E.60 -27.393 262.442 -175.113\ngp5 F.60 -36.809 230.464 -190.879\ngp5 G.60 -50.326 172.687 -215.646\n" } ], "options": [ { "label": "A", "value": "0.0079", "unit": "nm^-1" }, { "label": "B", "value": "0.0297", "unit": "nm^-1" }, { "label": "C", "value": "0.0496", "unit": "nm^-1" }, { "label": "D", "value": "0.0890", "unit": "nm^-1" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-T-1CWP", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the triangulation number T of the icosahedral shell formed by CP?", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "inputs": [ { "name": "1CWP-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1CWP cowpea chlorotic mottle virus capsid: CA centroid of every protein chain of assembly 1 (3 chains x 60 deposited operators); columns: component copy x y z (angstrom)\nCP D.01 93.340 -49.425 53.052\nCP E.01 97.553 -12.656 60.168\nCP F.01 107.050 -30.196 25.739\nCP D.02 83.942 -34.840 76.554\nCP E.02 56.771 -21.654 99.120\nCP F.02 83.351 1.091 80.216\nCP D.03 62.034 -50.035 88.444\nCP E.03 30.659 -70.776 86.251\nCP F.03 33.344 -35.951 105.301\nCP D.04 57.892 -74.012 72.290\nCP E.04 55.304 -92.137 39.345\nCP F.04 26.137 -90.132 66.327\nCP D.05 77.240 -73.635 50.417\nCP E.05 96.646 -56.217 23.224\nCP F.05 71.689 -86.575 17.156\nCP D.06 116.668 21.251 9.843\nCP E.06 113.490 -15.678 3.024\nCP F.06 108.197 1.210 38.656\nCP D.07 117.197 8.041 -16.200\nCP E.07 103.271 1.227 -50.541\nCP F.07 108.579 -26.462 -22.501\nCP D.08 109.913 27.763 -36.453\nCP E.08 89.222 56.576 -49.178\nCP F.08 91.546 20.975 -66.793\nCP D.09 104.883 53.162 -22.928\nCP E.09 90.759 73.878 5.229\nCP F.09 80.636 77.965 -33.010\nCP D.10 109.058 49.138 5.685\nCP E.10 105.757 29.222 37.492\nCP F.10 90.927 65.750 32.161\nCP D.11 -123.737 -5.213 2.479\nCP E.11 -114.620 -9.883 -33.791\nCP F.11 -116.768 25.352 -15.434\nCP D.12 -118.773 -30.474 -11.327\nCP E.12 -99.333 -62.277 -16.985\nCP F.12 -104.725 -34.002 -44.419\nCP D.13 -111.458 -50.417 8.697\nCP E.13 -93.298 -61.497 39.791\nCP F.13 -88.232 -77.658 3.790\nCP D.14 -111.901 -37.481 34.879\nCP E.14 -104.854 -8.621 58.074\nCP F.14 -90.081 -45.284 62.570\nCP D.15 -119.490 -9.544 31.036\nCP E.15 -118.032 23.278 12.598\nCP F.15 -107.717 18.379 50.689\nCP D.16 -97.327 43.877 -63.089\nCP E.16 -107.479 48.707 -27.116\nCP F.16 -109.534 14.124 -46.678\nCP D.17 -93.422 67.763 -46.742\nCP E.17 -71.764 93.193 -29.310\nCP F.17 -98.260 69.863 -11.012\nCP D.18 -71.545 83.180 -58.403\nCP E.18 -37.638 86.187 -74.579\nCP F.18 -47.713 103.124 -40.013\nCP D.19 -61.929 68.822 -81.957\nCP E.19 -52.263 37.371 -100.363\nCP F.19 -27.747 67.942 -93.603\nCP D.20 -77.863 44.532 -84.853\nCP E.20 -95.427 14.207 -71.030\nCP F.20 -65.955 12.937 -97.721\nCP D.21 28.587 80.273 88.265\nCP E.21 -1.878 62.717 101.799\nCP F.21 -2.915 92.750 75.760\nCP D.22 28.050 56.258 104.853\nCP E.22 34.493 19.622 110.899\nCP F.22 -1.328 36.833 112.812\nCP D.23 53.135 41.869 100.727\nCP E.23 80.991 28.692 79.007\nCP F.23 57.192 5.982 101.346\nCP D.24 69.175 56.991 81.590\nCP E.24 73.359 77.391 50.197\nCP F.24 91.772 42.831 57.207\nCP D.25 54.004 80.726 73.887\nCP E.25 22.143 98.420 64.283\nCP F.25 54.624 96.457 41.394\nCP D.26 -56.493 81.712 75.231\nCP E.26 -26.136 100.022 62.476\nCP F.26 -25.534 73.045 91.681\nCP D.27 -55.035 99.278 51.962\nCP E.27 -57.211 106.027 14.959\nCP F.27 -24.701 112.006 37.065\nCP D.28 -77.089 92.439 34.099\nCP E.28 -99.540 67.753 16.600\nCP F.28 -76.260 94.105 -1.966\nCP D.29 -92.177 70.646 46.327\nCP E.29 -94.625 38.092 65.131\nCP F.29 -108.960 44.081 28.526\nCP D.30 -79.448 64.017 71.748\nCP E.30 -49.259 58.036 93.484\nCP F.30 -77.609 31.065 86.404\nCP D.31 46.379 -87.509 -64.060\nCP E.31 33.696 -63.262 -89.957\nCP F.31 10.950 -89.607 -70.732\nCP D.32 61.266 -65.718 -76.537\nCP E.32 79.848 -32.963 -75.413\nCP F.32 47.089 -39.540 -96.976\nCP D.33 83.415 -58.653 -58.879\nCP E.33 98.331 -52.107 -24.904\nCP F.33 97.043 -25.508 -54.430\nCP D.34 82.216 -76.076 -35.489\nCP E.34 63.602 -94.239 -8.230\nCP F.34 91.776 -66.902 -1.893\nCP D.35 59.327 -93.910 -38.691\nCP E.35 23.655 -101.133 -48.436\nCP F.35 38.568 -106.518 -11.968\nCP D.36 -29.529 -63.987 -97.151\nCP E.36 -16.738 -88.986 -72.034\nCP F.36 6.445 -65.697 -94.424\nCP D.37 -45.337 -79.328 -77.994\nCP E.37 -68.186 -82.197 -48.160\nCP F.37 -32.116 -98.808 -50.618\nCP D.38 -70.516 -65.165 -73.663\nCP E.38 -90.838 -33.846 -68.419\nCP F.38 -89.030 -64.088 -42.665\nCP D.39 -70.270 -41.070 -90.143\nCP E.39 -53.390 -10.754 -104.813\nCP F.39 -85.644 -9.519 -81.556\nCP D.40 -44.938 -40.342 -104.660\nCP E.40 -7.594 -44.832 -107.047\nCP F.40 -26.638 -10.513 -113.545\nCP D.41 -47.659 -47.132 101.578\nCP E.41 -16.978 -67.641 93.872\nCP F.41 -52.230 -72.295 76.066\nCP D.42 -20.583 -42.716 111.565\nCP E.42 11.017 -22.447 114.712\nCP F.42 9.249 -59.182 99.541\nCP D.43 -18.374 -14.707 119.535\nCP E.43 -24.743 22.103 114.561\nCP F.43 11.374 5.600 117.001\nCP D.44 -44.084 -1.812 114.475\nCP E.44 -74.840 4.443 93.628\nCP F.44 -48.791 32.524 104.317\nCP D.45 -62.184 -21.852 103.376\nCP E.45 -70.040 -51.022 80.841\nCP F.45 -88.100 -15.618 79.018\nCP D.46 -24.460 -107.969 45.198\nCP E.46 -55.462 -88.231 53.603\nCP F.46 -21.508 -86.703 74.249\nCP D.47 -48.796 -105.787 29.218\nCP E.47 -67.699 -95.482 -1.698\nCP F.47 -75.783 -82.470 35.020\nCP D.48 -41.987 -112.079 1.523\nCP E.48 -19.531 -110.155 -28.683\nCP F.48 -57.195 -97.378 -27.739\nCP D.49 -13.442 -118.151 0.386\nCP E.49 22.477 -111.972 9.941\nCP F.49 8.567 -110.824 -27.296\nCP D.50 -2.610 -115.610 27.378\nCP E.50 0.270 -98.422 60.797\nCP F.50 30.623 -104.227 35.736\nCP D.51 33.774 110.913 -39.803\nCP E.51 7.572 100.045 -64.598\nCP F.51 45.294 87.403 -64.708\nCP D.52 5.208 116.933 -38.981\nCP E.52 -28.991 114.862 -23.278\nCP F.52 -20.102 101.725 -59.765\nCP D.53 -1.905 123.273 -11.373\nCP E.53 0.023 117.568 25.820\nCP F.53 -33.489 115.827 4.483\nCP D.54 22.264 121.171 4.867\nCP E.54 54.518 104.422 14.845\nCP F.54 23.632 110.220 39.247\nCP D.55 44.316 113.532 -12.704\nCP E.55 59.184 93.592 -41.037\nCP F.55 72.323 92.653 -3.515\nCP D.56 27.290 54.678 -104.688\nCP E.56 53.812 66.318 -80.593\nCP F.56 17.389 82.086 -83.322\nCP D.57 53.116 42.060 -99.518\nCP E.57 74.617 13.557 -87.451\nCP F.57 75.580 50.417 -72.511\nCP D.58 51.210 14.004 -107.401\nCP E.58 33.195 -19.025 -109.414\nCP F.58 68.255 -13.558 -91.461\nCP D.59 24.207 9.282 -117.444\nCP E.59 -13.211 13.598 -116.129\nCP F.59 5.536 -21.429 -113.984\nCP D.60 9.423 34.420 -115.767\nCP E.60 -0.469 66.342 -98.316\nCP F.60 -25.901 37.682 -108.954\n" } ], "options": [ { "label": "A", "value": "1", "unit": "" }, { "label": "B", "value": "3", "unit": "" }, { "label": "C", "value": "4", "unit": "" }, { "label": "D", "value": "7", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-CAPS-1CWP", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the total number of capsomers (pentamers plus hexamers) in the shell formed by CP?", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "inputs": [ { "name": "1CWP-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1CWP cowpea chlorotic mottle virus capsid: CA centroid of every protein chain of assembly 1 (3 chains x 60 deposited operators); columns: component copy x y z (angstrom)\nCP D.01 93.340 -49.425 53.052\nCP E.01 97.553 -12.656 60.168\nCP F.01 107.050 -30.196 25.739\nCP D.02 83.942 -34.840 76.554\nCP E.02 56.771 -21.654 99.120\nCP F.02 83.351 1.091 80.216\nCP D.03 62.034 -50.035 88.444\nCP E.03 30.659 -70.776 86.251\nCP F.03 33.344 -35.951 105.301\nCP D.04 57.892 -74.012 72.290\nCP E.04 55.304 -92.137 39.345\nCP F.04 26.137 -90.132 66.327\nCP D.05 77.240 -73.635 50.417\nCP E.05 96.646 -56.217 23.224\nCP F.05 71.689 -86.575 17.156\nCP D.06 116.668 21.251 9.843\nCP E.06 113.490 -15.678 3.024\nCP F.06 108.197 1.210 38.656\nCP D.07 117.197 8.041 -16.200\nCP E.07 103.271 1.227 -50.541\nCP F.07 108.579 -26.462 -22.501\nCP D.08 109.913 27.763 -36.453\nCP E.08 89.222 56.576 -49.178\nCP F.08 91.546 20.975 -66.793\nCP D.09 104.883 53.162 -22.928\nCP E.09 90.759 73.878 5.229\nCP F.09 80.636 77.965 -33.010\nCP D.10 109.058 49.138 5.685\nCP E.10 105.757 29.222 37.492\nCP F.10 90.927 65.750 32.161\nCP D.11 -123.737 -5.213 2.479\nCP E.11 -114.620 -9.883 -33.791\nCP F.11 -116.768 25.352 -15.434\nCP D.12 -118.773 -30.474 -11.327\nCP E.12 -99.333 -62.277 -16.985\nCP F.12 -104.725 -34.002 -44.419\nCP D.13 -111.458 -50.417 8.697\nCP E.13 -93.298 -61.497 39.791\nCP F.13 -88.232 -77.658 3.790\nCP D.14 -111.901 -37.481 34.879\nCP E.14 -104.854 -8.621 58.074\nCP F.14 -90.081 -45.284 62.570\nCP D.15 -119.490 -9.544 31.036\nCP E.15 -118.032 23.278 12.598\nCP F.15 -107.717 18.379 50.689\nCP D.16 -97.327 43.877 -63.089\nCP E.16 -107.479 48.707 -27.116\nCP F.16 -109.534 14.124 -46.678\nCP D.17 -93.422 67.763 -46.742\nCP E.17 -71.764 93.193 -29.310\nCP F.17 -98.260 69.863 -11.012\nCP D.18 -71.545 83.180 -58.403\nCP E.18 -37.638 86.187 -74.579\nCP F.18 -47.713 103.124 -40.013\nCP D.19 -61.929 68.822 -81.957\nCP E.19 -52.263 37.371 -100.363\nCP F.19 -27.747 67.942 -93.603\nCP D.20 -77.863 44.532 -84.853\nCP E.20 -95.427 14.207 -71.030\nCP F.20 -65.955 12.937 -97.721\nCP D.21 28.587 80.273 88.265\nCP E.21 -1.878 62.717 101.799\nCP F.21 -2.915 92.750 75.760\nCP D.22 28.050 56.258 104.853\nCP E.22 34.493 19.622 110.899\nCP F.22 -1.328 36.833 112.812\nCP D.23 53.135 41.869 100.727\nCP E.23 80.991 28.692 79.007\nCP F.23 57.192 5.982 101.346\nCP D.24 69.175 56.991 81.590\nCP E.24 73.359 77.391 50.197\nCP F.24 91.772 42.831 57.207\nCP D.25 54.004 80.726 73.887\nCP E.25 22.143 98.420 64.283\nCP F.25 54.624 96.457 41.394\nCP D.26 -56.493 81.712 75.231\nCP E.26 -26.136 100.022 62.476\nCP F.26 -25.534 73.045 91.681\nCP D.27 -55.035 99.278 51.962\nCP E.27 -57.211 106.027 14.959\nCP F.27 -24.701 112.006 37.065\nCP D.28 -77.089 92.439 34.099\nCP E.28 -99.540 67.753 16.600\nCP F.28 -76.260 94.105 -1.966\nCP D.29 -92.177 70.646 46.327\nCP E.29 -94.625 38.092 65.131\nCP F.29 -108.960 44.081 28.526\nCP D.30 -79.448 64.017 71.748\nCP E.30 -49.259 58.036 93.484\nCP F.30 -77.609 31.065 86.404\nCP D.31 46.379 -87.509 -64.060\nCP E.31 33.696 -63.262 -89.957\nCP F.31 10.950 -89.607 -70.732\nCP D.32 61.266 -65.718 -76.537\nCP E.32 79.848 -32.963 -75.413\nCP F.32 47.089 -39.540 -96.976\nCP D.33 83.415 -58.653 -58.879\nCP E.33 98.331 -52.107 -24.904\nCP F.33 97.043 -25.508 -54.430\nCP D.34 82.216 -76.076 -35.489\nCP E.34 63.602 -94.239 -8.230\nCP F.34 91.776 -66.902 -1.893\nCP D.35 59.327 -93.910 -38.691\nCP E.35 23.655 -101.133 -48.436\nCP F.35 38.568 -106.518 -11.968\nCP D.36 -29.529 -63.987 -97.151\nCP E.36 -16.738 -88.986 -72.034\nCP F.36 6.445 -65.697 -94.424\nCP D.37 -45.337 -79.328 -77.994\nCP E.37 -68.186 -82.197 -48.160\nCP F.37 -32.116 -98.808 -50.618\nCP D.38 -70.516 -65.165 -73.663\nCP E.38 -90.838 -33.846 -68.419\nCP F.38 -89.030 -64.088 -42.665\nCP D.39 -70.270 -41.070 -90.143\nCP E.39 -53.390 -10.754 -104.813\nCP F.39 -85.644 -9.519 -81.556\nCP D.40 -44.938 -40.342 -104.660\nCP E.40 -7.594 -44.832 -107.047\nCP F.40 -26.638 -10.513 -113.545\nCP D.41 -47.659 -47.132 101.578\nCP E.41 -16.978 -67.641 93.872\nCP F.41 -52.230 -72.295 76.066\nCP D.42 -20.583 -42.716 111.565\nCP E.42 11.017 -22.447 114.712\nCP F.42 9.249 -59.182 99.541\nCP D.43 -18.374 -14.707 119.535\nCP E.43 -24.743 22.103 114.561\nCP F.43 11.374 5.600 117.001\nCP D.44 -44.084 -1.812 114.475\nCP E.44 -74.840 4.443 93.628\nCP F.44 -48.791 32.524 104.317\nCP D.45 -62.184 -21.852 103.376\nCP E.45 -70.040 -51.022 80.841\nCP F.45 -88.100 -15.618 79.018\nCP D.46 -24.460 -107.969 45.198\nCP E.46 -55.462 -88.231 53.603\nCP F.46 -21.508 -86.703 74.249\nCP D.47 -48.796 -105.787 29.218\nCP E.47 -67.699 -95.482 -1.698\nCP F.47 -75.783 -82.470 35.020\nCP D.48 -41.987 -112.079 1.523\nCP E.48 -19.531 -110.155 -28.683\nCP F.48 -57.195 -97.378 -27.739\nCP D.49 -13.442 -118.151 0.386\nCP E.49 22.477 -111.972 9.941\nCP F.49 8.567 -110.824 -27.296\nCP D.50 -2.610 -115.610 27.378\nCP E.50 0.270 -98.422 60.797\nCP F.50 30.623 -104.227 35.736\nCP D.51 33.774 110.913 -39.803\nCP E.51 7.572 100.045 -64.598\nCP F.51 45.294 87.403 -64.708\nCP D.52 5.208 116.933 -38.981\nCP E.52 -28.991 114.862 -23.278\nCP F.52 -20.102 101.725 -59.765\nCP D.53 -1.905 123.273 -11.373\nCP E.53 0.023 117.568 25.820\nCP F.53 -33.489 115.827 4.483\nCP D.54 22.264 121.171 4.867\nCP E.54 54.518 104.422 14.845\nCP F.54 23.632 110.220 39.247\nCP D.55 44.316 113.532 -12.704\nCP E.55 59.184 93.592 -41.037\nCP F.55 72.323 92.653 -3.515\nCP D.56 27.290 54.678 -104.688\nCP E.56 53.812 66.318 -80.593\nCP F.56 17.389 82.086 -83.322\nCP D.57 53.116 42.060 -99.518\nCP E.57 74.617 13.557 -87.451\nCP F.57 75.580 50.417 -72.511\nCP D.58 51.210 14.004 -107.401\nCP E.58 33.195 -19.025 -109.414\nCP F.58 68.255 -13.558 -91.461\nCP D.59 24.207 9.282 -117.444\nCP E.59 -13.211 13.598 -116.129\nCP F.59 5.536 -21.429 -113.984\nCP D.60 9.423 34.420 -115.767\nCP E.60 -0.469 66.342 -98.316\nCP F.60 -25.901 37.682 -108.954\n" } ], "options": [ { "label": "A", "value": "20", "unit": "" }, { "label": "B", "value": "30", "unit": "" }, { "label": "C", "value": "32", "unit": "" }, { "label": "D", "value": "36", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-HEX-1CWP", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the number of hexameric capsomers (hexons) in the shell formed by CP?", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "inputs": [ { "name": "1CWP-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "1CWP cowpea chlorotic mottle virus capsid: CA centroid of every protein chain of assembly 1 (3 chains x 60 deposited operators); columns: component copy x y z (angstrom)\nCP D.01 93.340 -49.425 53.052\nCP E.01 97.553 -12.656 60.168\nCP F.01 107.050 -30.196 25.739\nCP D.02 83.942 -34.840 76.554\nCP E.02 56.771 -21.654 99.120\nCP F.02 83.351 1.091 80.216\nCP D.03 62.034 -50.035 88.444\nCP E.03 30.659 -70.776 86.251\nCP F.03 33.344 -35.951 105.301\nCP D.04 57.892 -74.012 72.290\nCP E.04 55.304 -92.137 39.345\nCP F.04 26.137 -90.132 66.327\nCP D.05 77.240 -73.635 50.417\nCP E.05 96.646 -56.217 23.224\nCP F.05 71.689 -86.575 17.156\nCP D.06 116.668 21.251 9.843\nCP E.06 113.490 -15.678 3.024\nCP F.06 108.197 1.210 38.656\nCP D.07 117.197 8.041 -16.200\nCP E.07 103.271 1.227 -50.541\nCP F.07 108.579 -26.462 -22.501\nCP D.08 109.913 27.763 -36.453\nCP E.08 89.222 56.576 -49.178\nCP F.08 91.546 20.975 -66.793\nCP D.09 104.883 53.162 -22.928\nCP E.09 90.759 73.878 5.229\nCP F.09 80.636 77.965 -33.010\nCP D.10 109.058 49.138 5.685\nCP E.10 105.757 29.222 37.492\nCP F.10 90.927 65.750 32.161\nCP D.11 -123.737 -5.213 2.479\nCP E.11 -114.620 -9.883 -33.791\nCP F.11 -116.768 25.352 -15.434\nCP D.12 -118.773 -30.474 -11.327\nCP E.12 -99.333 -62.277 -16.985\nCP F.12 -104.725 -34.002 -44.419\nCP D.13 -111.458 -50.417 8.697\nCP E.13 -93.298 -61.497 39.791\nCP F.13 -88.232 -77.658 3.790\nCP D.14 -111.901 -37.481 34.879\nCP E.14 -104.854 -8.621 58.074\nCP F.14 -90.081 -45.284 62.570\nCP D.15 -119.490 -9.544 31.036\nCP E.15 -118.032 23.278 12.598\nCP F.15 -107.717 18.379 50.689\nCP D.16 -97.327 43.877 -63.089\nCP E.16 -107.479 48.707 -27.116\nCP F.16 -109.534 14.124 -46.678\nCP D.17 -93.422 67.763 -46.742\nCP E.17 -71.764 93.193 -29.310\nCP F.17 -98.260 69.863 -11.012\nCP D.18 -71.545 83.180 -58.403\nCP E.18 -37.638 86.187 -74.579\nCP F.18 -47.713 103.124 -40.013\nCP D.19 -61.929 68.822 -81.957\nCP E.19 -52.263 37.371 -100.363\nCP F.19 -27.747 67.942 -93.603\nCP D.20 -77.863 44.532 -84.853\nCP E.20 -95.427 14.207 -71.030\nCP F.20 -65.955 12.937 -97.721\nCP D.21 28.587 80.273 88.265\nCP E.21 -1.878 62.717 101.799\nCP F.21 -2.915 92.750 75.760\nCP D.22 28.050 56.258 104.853\nCP E.22 34.493 19.622 110.899\nCP F.22 -1.328 36.833 112.812\nCP D.23 53.135 41.869 100.727\nCP E.23 80.991 28.692 79.007\nCP F.23 57.192 5.982 101.346\nCP D.24 69.175 56.991 81.590\nCP E.24 73.359 77.391 50.197\nCP F.24 91.772 42.831 57.207\nCP D.25 54.004 80.726 73.887\nCP E.25 22.143 98.420 64.283\nCP F.25 54.624 96.457 41.394\nCP D.26 -56.493 81.712 75.231\nCP E.26 -26.136 100.022 62.476\nCP F.26 -25.534 73.045 91.681\nCP D.27 -55.035 99.278 51.962\nCP E.27 -57.211 106.027 14.959\nCP F.27 -24.701 112.006 37.065\nCP D.28 -77.089 92.439 34.099\nCP E.28 -99.540 67.753 16.600\nCP F.28 -76.260 94.105 -1.966\nCP D.29 -92.177 70.646 46.327\nCP E.29 -94.625 38.092 65.131\nCP F.29 -108.960 44.081 28.526\nCP D.30 -79.448 64.017 71.748\nCP E.30 -49.259 58.036 93.484\nCP F.30 -77.609 31.065 86.404\nCP D.31 46.379 -87.509 -64.060\nCP E.31 33.696 -63.262 -89.957\nCP F.31 10.950 -89.607 -70.732\nCP D.32 61.266 -65.718 -76.537\nCP E.32 79.848 -32.963 -75.413\nCP F.32 47.089 -39.540 -96.976\nCP D.33 83.415 -58.653 -58.879\nCP E.33 98.331 -52.107 -24.904\nCP F.33 97.043 -25.508 -54.430\nCP D.34 82.216 -76.076 -35.489\nCP E.34 63.602 -94.239 -8.230\nCP F.34 91.776 -66.902 -1.893\nCP D.35 59.327 -93.910 -38.691\nCP E.35 23.655 -101.133 -48.436\nCP F.35 38.568 -106.518 -11.968\nCP D.36 -29.529 -63.987 -97.151\nCP E.36 -16.738 -88.986 -72.034\nCP F.36 6.445 -65.697 -94.424\nCP D.37 -45.337 -79.328 -77.994\nCP E.37 -68.186 -82.197 -48.160\nCP F.37 -32.116 -98.808 -50.618\nCP D.38 -70.516 -65.165 -73.663\nCP E.38 -90.838 -33.846 -68.419\nCP F.38 -89.030 -64.088 -42.665\nCP D.39 -70.270 -41.070 -90.143\nCP E.39 -53.390 -10.754 -104.813\nCP F.39 -85.644 -9.519 -81.556\nCP D.40 -44.938 -40.342 -104.660\nCP E.40 -7.594 -44.832 -107.047\nCP F.40 -26.638 -10.513 -113.545\nCP D.41 -47.659 -47.132 101.578\nCP E.41 -16.978 -67.641 93.872\nCP F.41 -52.230 -72.295 76.066\nCP D.42 -20.583 -42.716 111.565\nCP E.42 11.017 -22.447 114.712\nCP F.42 9.249 -59.182 99.541\nCP D.43 -18.374 -14.707 119.535\nCP E.43 -24.743 22.103 114.561\nCP F.43 11.374 5.600 117.001\nCP D.44 -44.084 -1.812 114.475\nCP E.44 -74.840 4.443 93.628\nCP F.44 -48.791 32.524 104.317\nCP D.45 -62.184 -21.852 103.376\nCP E.45 -70.040 -51.022 80.841\nCP F.45 -88.100 -15.618 79.018\nCP D.46 -24.460 -107.969 45.198\nCP E.46 -55.462 -88.231 53.603\nCP F.46 -21.508 -86.703 74.249\nCP D.47 -48.796 -105.787 29.218\nCP E.47 -67.699 -95.482 -1.698\nCP F.47 -75.783 -82.470 35.020\nCP D.48 -41.987 -112.079 1.523\nCP E.48 -19.531 -110.155 -28.683\nCP F.48 -57.195 -97.378 -27.739\nCP D.49 -13.442 -118.151 0.386\nCP E.49 22.477 -111.972 9.941\nCP F.49 8.567 -110.824 -27.296\nCP D.50 -2.610 -115.610 27.378\nCP E.50 0.270 -98.422 60.797\nCP F.50 30.623 -104.227 35.736\nCP D.51 33.774 110.913 -39.803\nCP E.51 7.572 100.045 -64.598\nCP F.51 45.294 87.403 -64.708\nCP D.52 5.208 116.933 -38.981\nCP E.52 -28.991 114.862 -23.278\nCP F.52 -20.102 101.725 -59.765\nCP D.53 -1.905 123.273 -11.373\nCP E.53 0.023 117.568 25.820\nCP F.53 -33.489 115.827 4.483\nCP D.54 22.264 121.171 4.867\nCP E.54 54.518 104.422 14.845\nCP F.54 23.632 110.220 39.247\nCP D.55 44.316 113.532 -12.704\nCP E.55 59.184 93.592 -41.037\nCP F.55 72.323 92.653 -3.515\nCP D.56 27.290 54.678 -104.688\nCP E.56 53.812 66.318 -80.593\nCP F.56 17.389 82.086 -83.322\nCP D.57 53.116 42.060 -99.518\nCP E.57 74.617 13.557 -87.451\nCP F.57 75.580 50.417 -72.511\nCP D.58 51.210 14.004 -107.401\nCP E.58 33.195 -19.025 -109.414\nCP F.58 68.255 -13.558 -91.461\nCP D.59 24.207 9.282 -117.444\nCP E.59 -13.211 13.598 -116.129\nCP F.59 5.536 -21.429 -113.984\nCP D.60 9.423 34.420 -115.767\nCP E.60 -0.469 66.342 -98.316\nCP F.60 -25.901 37.682 -108.954\n" } ], "options": [ { "label": "A", "value": "20", "unit": "" }, { "label": "B", "value": "30", "unit": "" }, { "label": "C", "value": "32", "unit": "" }, { "label": "D", "value": "120", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-T-2FT1", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the triangulation number T of the icosahedral shell formed by gp5?", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "inputs": [ { "name": "2FT1-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "2FT1 bacteriophage HK97 head II capsid: CA centroid of every protein chain of assembly 1 (7 chains x 60 deposited operators); columns: component copy x y z (angstrom)\ngp5 A.01 395.422 9.559 -40.932\ngp5 B.01 408.676 48.241 -37.948\ngp5 C.01 408.029 72.895 -70.202\ngp5 D.01 390.217 60.395 -104.365\ngp5 E.01 373.347 23.686 -105.500\ngp5 F.01 377.055 -0.519 -77.928\ngp5 G.01 380.015 -40.788 -27.889\ngp5 A.02 390.336 3.422 47.254\ngp5 B.02 383.938 22.060 83.205\ngp5 C.02 397.018 59.981 89.485\ngp5 D.02 412.692 80.929 58.565\ngp5 E.02 414.807 63.626 22.102\ngp5 F.02 406.747 28.045 16.725\ngp5 G.02 388.417 -32.800 6.923\ngp5 A.03 329.413 -57.736 66.957\ngp5 B.03 294.611 -67.305 86.403\ngp5 C.03 286.126 -51.307 122.743\ngp5 D.03 310.236 -22.472 137.836\ngp5 E.03 342.129 -10.173 116.272\ngp5 F.03 352.499 -27.017 85.150\ngp5 G.03 367.667 -53.809 28.703\ngp5 A.04 296.846 -89.397 -9.051\ngp5 B.04 264.142 -96.355 -32.775\ngp5 C.04 228.602 -107.173 -16.391\ngp5 D.04 224.439 -106.911 23.898\ngp5 E.04 255.752 -95.723 46.871\ngp5 F.04 289.281 -89.613 32.786\ngp5 G.04 346.441 -74.781 7.351\ngp5 A.05 337.642 -47.807 -75.730\ngp5 B.05 334.638 -24.944 -109.628\ngp5 C.05 303.942 -30.413 -135.637\ngp5 D.05 273.871 -55.697 -125.790\ngp5 E.05 275.046 -74.797 -90.192\ngp5 F.05 304.457 -73.236 -68.002\ngp5 G.05 354.072 -66.734 -27.625\ngp5 A.06 220.515 1.584 -228.376\ngp5 B.06 187.151 -16.987 -213.450\ngp5 C.06 190.249 -44.093 -183.379\ngp5 D.06 226.042 -49.574 -165.231\ngp5 E.06 257.842 -27.795 -177.390\ngp5 F.06 256.539 -5.995 -207.104\ngp5 G.06 252.623 35.230 -256.292\ngp5 A.07 170.118 63.204 -267.149\ngp5 B.07 135.663 85.419 -266.719\ngp5 C.07 100.791 69.290 -253.591\ngp5 D.07 101.058 32.401 -236.868\ngp5 E.07 136.100 12.547 -233.495\ngp5 F.07 167.294 24.993 -248.722\ngp5 G.07 222.318 49.145 -271.598\ngp5 A.08 218.644 136.759 -275.813\ngp5 B.08 222.979 176.796 -268.124\ngp5 C.08 190.759 201.502 -268.213\ngp5 D.08 153.641 185.675 -271.722\ngp5 E.08 149.528 145.595 -274.900\ngp5 F.08 178.491 123.107 -278.807\ngp5 G.08 229.365 83.857 -281.174\ngp5 A.09 299.033 120.599 -242.394\ngp5 B.09 328.430 130.863 -215.724\ngp5 C.09 335.820 169.831 -207.039\ngp5 D.09 311.122 198.429 -221.625\ngp5 E.09 279.570 187.481 -244.385\ngp5 F.09 274.656 152.756 -255.784\ngp5 G.09 264.025 91.396 -271.786\ngp5 A.10 300.189 37.056 -213.076\ngp5 B.10 306.287 11.099 -181.933\ngp5 C.10 335.505 18.045 -154.609\ngp5 D.10 355.869 53.037 -155.810\ngp5 E.10 346.512 80.320 -184.121\ngp5 F.10 322.892 72.967 -211.469\ngp5 G.10 278.399 61.343 -256.408\ngp5 A.11 1.584 220.515 228.376\ngp5 B.11 -16.987 187.151 213.450\ngp5 C.11 -44.093 190.249 183.379\ngp5 D.11 -49.574 226.042 165.231\ngp5 E.11 -27.795 257.842 177.390\ngp5 F.11 -5.995 256.539 207.104\ngp5 G.11 35.230 252.623 256.292\ngp5 A.12 63.204 170.118 267.149\ngp5 B.12 85.419 135.663 266.719\ngp5 C.12 69.290 100.791 253.591\ngp5 D.12 32.401 101.058 236.868\ngp5 E.12 12.547 136.100 233.495\ngp5 F.12 24.993 167.294 248.722\ngp5 G.12 49.145 222.318 271.598\ngp5 A.13 136.759 218.644 275.813\ngp5 B.13 176.796 222.979 268.124\ngp5 C.13 201.502 190.759 268.213\ngp5 D.13 185.675 153.641 271.722\ngp5 E.13 145.595 149.528 274.900\ngp5 F.13 123.107 178.491 278.807\ngp5 G.13 83.857 229.365 281.174\ngp5 A.14 120.599 299.033 242.394\ngp5 B.14 130.863 328.430 215.724\ngp5 C.14 169.831 335.820 207.039\ngp5 D.14 198.429 311.122 221.625\ngp5 E.14 187.481 279.570 244.385\ngp5 F.14 152.756 274.656 255.784\ngp5 G.14 91.396 264.025 271.786\ngp5 A.15 37.056 300.189 213.076\ngp5 B.15 11.099 306.287 181.933\ngp5 C.15 18.045 335.505 154.609\ngp5 D.15 53.037 355.869 155.810\ngp5 E.15 80.320 346.512 184.121\ngp5 F.15 72.967 322.892 211.469\ngp5 G.15 61.343 278.399 256.408\ngp5 A.16 9.559 395.422 40.932\ngp5 B.16 48.241 408.676 37.948\ngp5 C.16 72.895 408.029 70.202\ngp5 D.16 60.395 390.217 104.365\ngp5 E.16 23.686 373.347 105.500\ngp5 F.16 -0.519 377.055 77.928\ngp5 G.16 -40.788 380.015 27.889\ngp5 A.17 3.422 390.336 -47.254\ngp5 B.17 22.060 383.938 -83.205\ngp5 C.17 59.981 397.018 -89.485\ngp5 D.17 80.929 412.692 -58.565\ngp5 E.17 63.626 414.807 -22.102\ngp5 F.17 28.045 406.747 -16.725\ngp5 G.17 -32.800 388.417 -6.923\ngp5 A.18 -57.736 329.413 -66.957\ngp5 B.18 -67.305 294.611 -86.403\ngp5 C.18 -51.307 286.126 -122.743\ngp5 D.18 -22.472 310.236 -137.836\ngp5 E.18 -10.173 342.129 -116.272\ngp5 F.18 -27.017 352.499 -85.150\ngp5 G.18 -53.809 367.667 -28.703\ngp5 A.19 -89.397 296.846 9.051\ngp5 B.19 -96.355 264.142 32.775\ngp5 C.19 -107.173 228.602 16.391\ngp5 D.19 -106.911 224.439 -23.898\ngp5 E.19 -95.723 255.752 -46.871\ngp5 F.19 -89.613 289.281 -32.786\ngp5 G.19 -74.781 346.441 -7.351\ngp5 A.20 -47.807 337.642 75.730\ngp5 B.20 -24.944 334.638 109.628\ngp5 C.20 -30.413 303.942 135.637\ngp5 D.20 -55.697 273.871 125.790\ngp5 E.20 -74.797 275.046 90.192\ngp5 F.20 -73.236 304.457 68.002\ngp5 G.20 -66.734 354.072 27.625\ngp5 A.21 426.086 244.816 -4.306\ngp5 B.21 423.818 223.318 30.530\ngp5 C.21 409.628 240.405 64.518\ngp5 D.21 393.682 277.601 62.852\ngp5 E.21 392.125 296.800 27.322\ngp5 F.21 408.339 283.429 -2.979\ngp5 G.21 432.915 257.723 -56.547\ngp5 A.22 435.198 170.136 -50.996\ngp5 B.22 426.879 130.177 -54.857\ngp5 C.22 425.169 106.133 -22.185\ngp5 D.22 427.502 122.639 14.730\ngp5 E.22 431.326 162.725 18.185\ngp5 F.22 436.851 184.540 -11.029\ngp5 G.22 442.060 222.694 -62.520\ngp5 A.23 405.375 185.308 -132.976\ngp5 B.23 379.707 174.971 -163.227\ngp5 C.23 370.537 136.038 -170.202\ngp5 D.23 383.534 107.668 -144.379\ngp5 E.23 405.223 118.809 -112.147\ngp5 F.23 417.118 153.398 -107.452\ngp5 G.23 433.923 214.638 -97.379\ngp5 A.24 377.831 269.366 -136.952\ngp5 B.24 347.493 295.797 -144.816\ngp5 C.24 321.230 288.793 -174.978\ngp5 D.24 322.539 253.378 -194.590\ngp5 E.24 349.891 225.744 -183.560\ngp5 F.24 376.410 233.040 -158.996\ngp5 G.24 419.749 244.687 -112.950\ngp5 A.25 390.631 306.144 -57.429\ngp5 B.25 374.755 325.677 -25.068\ngp5 C.25 345.390 353.296 -29.913\ngp5 D.25 328.811 358.402 -66.515\ngp5 E.25 341.796 335.748 -97.363\ngp5 F.25 370.984 313.403 -94.428\ngp5 G.25 419.127 271.315 -87.714\ngp5 A.26 244.816 426.086 4.306\ngp5 B.26 223.318 423.818 -30.530\ngp5 C.26 240.405 409.628 -64.518\ngp5 D.26 277.601 393.682 -62.852\ngp5 E.26 296.800 392.125 -27.322\ngp5 F.26 283.429 408.339 2.979\ngp5 G.26 257.723 432.915 56.547\ngp5 A.27 170.136 435.198 50.996\ngp5 B.27 130.177 426.879 54.857\ngp5 C.27 106.133 425.169 22.185\ngp5 D.27 122.639 427.502 -14.730\ngp5 E.27 162.725 431.326 -18.185\ngp5 F.27 184.540 436.851 11.029\ngp5 G.27 222.694 442.060 62.520\ngp5 A.28 185.308 405.375 132.976\ngp5 B.28 174.971 379.707 163.227\ngp5 C.28 136.038 370.537 170.202\ngp5 D.28 107.668 383.534 144.379\ngp5 E.28 118.809 405.223 112.147\ngp5 F.28 153.398 417.118 107.452\ngp5 G.28 214.638 433.923 97.379\ngp5 A.29 269.366 377.831 136.952\ngp5 B.29 295.797 347.493 144.816\ngp5 C.29 288.793 321.230 174.978\ngp5 D.29 253.378 322.539 194.590\ngp5 E.29 225.744 349.891 183.560\ngp5 F.29 233.040 376.410 158.996\ngp5 G.29 244.687 419.749 112.950\ngp5 A.30 306.144 390.631 57.429\ngp5 B.30 325.677 374.755 25.068\ngp5 C.30 353.296 345.390 29.913\ngp5 D.30 358.402 328.811 66.515\ngp5 E.30 335.748 341.796 97.363\ngp5 F.30 313.403 370.984 94.428\ngp5 G.30 271.315 419.127 87.714\ngp5 A.31 19.997 -63.819 -113.733\ngp5 B.31 13.820 -33.876 -141.048\ngp5 C.31 -16.060 -6.893 -135.789\ngp5 D.31 -37.103 -7.100 -101.182\ngp5 E.31 -27.752 -34.094 -72.594\ngp5 F.31 -3.458 -61.230 -78.367\ngp5 G.31 42.129 -105.687 -87.286\ngp5 A.32 100.658 -78.912 -146.994\ngp5 B.32 134.095 -64.070 -165.501\ngp5 C.32 130.962 -35.184 -193.862\ngp5 D.32 94.940 -18.001 -200.773\ngp5 E.32 62.948 -29.918 -179.142\ngp5 F.32 64.388 -58.699 -156.132\ngp5 G.32 68.424 -106.098 -112.874\ngp5 A.33 150.540 -114.143 -82.878\ngp5 B.33 184.521 -112.119 -60.030\ngp5 C.33 219.451 -98.945 -75.996\ngp5 D.33 219.607 -83.729 -113.533\ngp5 E.33 184.917 -81.870 -134.186\ngp5 F.33 153.779 -97.214 -121.743\ngp5 G.33 98.733 -120.213 -97.760\ngp5 A.34 100.707 -120.825 -9.992\ngp5 B.34 95.412 -111.621 29.607\ngp5 C.34 127.118 -110.061 54.921\ngp5 D.34 164.612 -113.449 39.976\ngp5 E.34 169.599 -118.153 0.146\ngp5 F.34 141.180 -123.549 -22.726\ngp5 G.34 91.170 -128.526 -62.832\ngp5 A.35 20.027 -89.722 -29.062\ngp5 B.35 -10.087 -63.264 -20.465\ngp5 C.35 -18.435 -53.170 17.967\ngp5 D.35 5.956 -66.090 47.610\ngp5 E.35 38.162 -88.626 38.213\ngp5 F.35 44.002 -101.310 4.082\ngp5 G.35 56.188 -119.549 -56.358\ngp5 A.36 -63.819 19.997 113.733\ngp5 B.36 -33.876 13.820 141.048\ngp5 C.36 -6.893 -16.060 135.789\ngp5 D.36 -7.100 -37.103 101.182\ngp5 E.36 -34.094 -27.752 72.594\ngp5 F.36 -61.230 -3.458 78.367\ngp5 G.36 -105.687 42.129 87.286\ngp5 A.37 -78.912 100.658 146.994\ngp5 B.37 -64.070 134.095 165.501\ngp5 C.37 -35.184 130.962 193.862\ngp5 D.37 -18.001 94.940 200.773\ngp5 E.37 -29.918 62.948 179.142\ngp5 F.37 -58.699 64.388 156.132\ngp5 G.37 -106.098 68.424 112.874\ngp5 A.38 -114.143 150.540 82.878\ngp5 B.38 -112.119 184.521 60.030\ngp5 C.38 -98.945 219.451 75.996\ngp5 D.38 -83.729 219.607 113.533\ngp5 E.38 -81.870 184.917 134.186\ngp5 F.38 -97.214 153.779 121.743\ngp5 G.38 -120.213 98.733 97.760\ngp5 A.39 -120.825 100.707 9.992\ngp5 B.39 -111.621 95.412 -29.607\ngp5 C.39 -110.061 127.118 -54.921\ngp5 D.39 -113.449 164.612 -39.976\ngp5 E.39 -118.153 169.599 -0.146\ngp5 F.39 -123.549 141.180 22.726\ngp5 G.39 -128.526 91.170 62.832\ngp5 A.40 -89.722 20.027 29.062\ngp5 B.40 -63.264 -10.087 20.465\ngp5 C.40 -53.170 -18.435 -17.967\ngp5 D.40 -66.090 5.956 -47.610\ngp5 E.40 -88.626 38.162 -38.213\ngp5 F.40 -101.310 44.002 -4.082\ngp5 G.40 -119.549 56.188 56.358\ngp5 A.41 368.990 101.184 179.372\ngp5 B.41 379.642 80.553 145.583\ngp5 C.41 364.531 43.583 138.270\ngp5 D.41 335.512 28.890 162.407\ngp5 E.41 322.149 51.464 193.152\ngp5 F.41 338.170 83.314 202.576\ngp5 G.41 363.541 140.859 215.958\ngp5 A.42 399.818 176.448 144.368\ngp5 B.42 406.974 198.974 110.869\ngp5 C.42 418.830 181.396 76.242\ngp5 D.42 419.438 140.975 73.716\ngp5 E.42 408.066 119.058 105.712\ngp5 F.42 401.003 134.353 138.515\ngp5 G.42 384.520 161.761 194.294\ngp5 A.43 356.114 243.856 181.603\ngp5 B.43 332.660 277.134 176.778\ngp5 C.43 338.243 301.993 145.164\ngp5 D.43 364.320 291.459 116.016\ngp5 E.43 384.083 256.333 119.009\ngp5 F.43 382.358 235.317 149.261\ngp5 G.43 375.638 196.845 200.339\ngp5 A.44 298.276 210.252 239.619\ngp5 B.44 259.399 207.019 252.225\ngp5 C.44 234.139 238.713 249.788\ngp5 D.44 246.329 272.378 230.850\ngp5 E.44 283.343 273.580 214.667\ngp5 F.44 308.002 246.677 219.964\ngp5 G.44 349.171 197.626 225.739\ngp5 A.45 306.234 122.076 238.240\ngp5 B.45 288.435 85.525 232.946\ngp5 C.45 250.386 79.007 245.527\ngp5 D.45 228.525 110.101 259.521\ngp5 E.45 245.066 146.964 260.490\ngp5 F.45 280.692 152.734 252.914\ngp5 G.45 341.694 163.025 235.392\ngp5 A.46 134.979 21.927 248.282\ngp5 B.46 111.663 55.222 253.631\ngp5 C.46 128.318 90.648 264.411\ngp5 D.46 168.661 94.018 265.704\ngp5 E.46 191.425 62.042 256.072\ngp5 F.46 176.919 28.677 250.050\ngp5 G.46 150.945 -28.265 235.315\ngp5 A.47 69.212 -18.397 204.821\ngp5 B.47 36.329 -15.197 180.545\ngp5 C.47 10.750 16.104 184.353\ngp5 D.47 20.181 46.486 209.425\ngp5 E.47 54.951 45.005 229.975\ngp5 F.47 76.584 15.140 229.891\ngp5 G.47 116.174 -35.375 226.004\ngp5 A.48 105.109 -77.999 150.055\ngp5 B.48 109.377 -92.091 111.792\ngp5 C.48 78.161 -91.316 85.840\ngp5 D.48 43.892 -72.591 96.592\ngp5 E.48 41.623 -54.959 132.888\ngp5 F.48 68.118 -58.713 158.261\ngp5 G.48 116.426 -61.829 200.579\ngp5 A.49 193.061 -74.510 159.668\ngp5 B.49 229.856 -69.194 142.386\ngp5 C.49 237.390 -83.162 105.013\ngp5 D.49 207.025 -98.653 83.136\ngp5 E.49 169.860 -99.703 98.981\ngp5 F.49 163.221 -90.819 134.150\ngp5 G.49 151.353 -71.070 194.178\ngp5 A.50 211.522 -12.753 220.377\ngp5 B.50 231.270 21.850 230.047\ngp5 C.50 268.389 29.298 215.376\ngp5 D.50 284.137 4.317 187.653\ngp5 E.50 262.442 -27.393 175.113\ngp5 F.50 230.464 -36.809 190.879\ngp5 G.50 172.687 -50.326 215.646\ngp5 A.51 101.184 368.990 -179.372\ngp5 B.51 80.553 379.642 -145.583\ngp5 C.51 43.583 364.531 -138.270\ngp5 D.51 28.890 335.512 -162.407\ngp5 E.51 51.464 322.149 -193.152\ngp5 F.51 83.314 338.170 -202.576\ngp5 G.51 140.859 363.541 -215.958\ngp5 A.52 176.448 399.818 -144.368\ngp5 B.52 198.974 406.974 -110.869\ngp5 C.52 181.396 418.830 -76.242\ngp5 D.52 140.975 419.438 -73.716\ngp5 E.52 119.058 408.066 -105.712\ngp5 F.52 134.353 401.003 -138.515\ngp5 G.52 161.761 384.520 -194.294\ngp5 A.53 243.856 356.114 -181.603\ngp5 B.53 277.134 332.660 -176.778\ngp5 C.53 301.993 338.243 -145.164\ngp5 D.53 291.459 364.320 -116.016\ngp5 E.53 256.333 384.083 -119.009\ngp5 F.53 235.317 382.358 -149.261\ngp5 G.53 196.845 375.638 -200.339\ngp5 A.54 210.252 298.276 -239.619\ngp5 B.54 207.019 259.399 -252.225\ngp5 C.54 238.713 234.139 -249.788\ngp5 D.54 272.378 246.329 -230.850\ngp5 E.54 273.580 283.343 -214.667\ngp5 F.54 246.677 308.002 -219.964\ngp5 G.54 197.626 349.171 -225.739\ngp5 A.55 122.076 306.234 -238.240\ngp5 B.55 85.525 288.435 -232.946\ngp5 C.55 79.007 250.386 -245.527\ngp5 D.55 110.101 228.525 -259.521\ngp5 E.55 146.964 245.066 -260.490\ngp5 F.55 152.734 280.692 -252.914\ngp5 G.55 163.025 341.694 -235.392\ngp5 A.56 21.927 134.979 -248.282\ngp5 B.56 55.222 111.663 -253.631\ngp5 C.56 90.648 128.318 -264.411\ngp5 D.56 94.018 168.661 -265.704\ngp5 E.56 62.042 191.425 -256.072\ngp5 F.56 28.677 176.919 -250.050\ngp5 G.56 -28.265 150.945 -235.315\ngp5 A.57 -18.397 69.212 -204.821\ngp5 B.57 -15.197 36.329 -180.545\ngp5 C.57 16.104 10.750 -184.353\ngp5 D.57 46.486 20.181 -209.425\ngp5 E.57 45.005 54.951 -229.975\ngp5 F.57 15.140 76.584 -229.891\ngp5 G.57 -35.375 116.174 -226.004\ngp5 A.58 -77.999 105.109 -150.055\ngp5 B.58 -92.091 109.377 -111.792\ngp5 C.58 -91.316 78.161 -85.840\ngp5 D.58 -72.591 43.892 -96.592\ngp5 E.58 -54.959 41.623 -132.888\ngp5 F.58 -58.713 68.118 -158.261\ngp5 G.58 -61.829 116.426 -200.579\ngp5 A.59 -74.510 193.061 -159.668\ngp5 B.59 -69.194 229.856 -142.386\ngp5 C.59 -83.162 237.390 -105.013\ngp5 D.59 -98.653 207.025 -83.136\ngp5 E.59 -99.703 169.860 -98.981\ngp5 F.59 -90.819 163.221 -134.150\ngp5 G.59 -71.070 151.353 -194.178\ngp5 A.60 -12.753 211.522 -220.377\ngp5 B.60 21.850 231.270 -230.047\ngp5 C.60 29.298 268.389 -215.376\ngp5 D.60 4.317 284.137 -187.653\ngp5 E.60 -27.393 262.442 -175.113\ngp5 F.60 -36.809 230.464 -190.879\ngp5 G.60 -50.326 172.687 -215.646\n" } ], "options": [ { "label": "A", "value": "3", "unit": "" }, { "label": "B", "value": "4", "unit": "" }, { "label": "C", "value": "7", "unit": "" }, { "label": "D", "value": "9", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ASM-HEX-2FT1", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the number of hexameric capsomers (hexons) in the shell formed by gp5?", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "inputs": [ { "name": "2FT1-chain-centroids.txt", "format": "centroid-table", "unit": "angstrom", "text": "2FT1 bacteriophage HK97 head II capsid: CA centroid of every protein chain of assembly 1 (7 chains x 60 deposited operators); columns: component copy x y z (angstrom)\ngp5 A.01 395.422 9.559 -40.932\ngp5 B.01 408.676 48.241 -37.948\ngp5 C.01 408.029 72.895 -70.202\ngp5 D.01 390.217 60.395 -104.365\ngp5 E.01 373.347 23.686 -105.500\ngp5 F.01 377.055 -0.519 -77.928\ngp5 G.01 380.015 -40.788 -27.889\ngp5 A.02 390.336 3.422 47.254\ngp5 B.02 383.938 22.060 83.205\ngp5 C.02 397.018 59.981 89.485\ngp5 D.02 412.692 80.929 58.565\ngp5 E.02 414.807 63.626 22.102\ngp5 F.02 406.747 28.045 16.725\ngp5 G.02 388.417 -32.800 6.923\ngp5 A.03 329.413 -57.736 66.957\ngp5 B.03 294.611 -67.305 86.403\ngp5 C.03 286.126 -51.307 122.743\ngp5 D.03 310.236 -22.472 137.836\ngp5 E.03 342.129 -10.173 116.272\ngp5 F.03 352.499 -27.017 85.150\ngp5 G.03 367.667 -53.809 28.703\ngp5 A.04 296.846 -89.397 -9.051\ngp5 B.04 264.142 -96.355 -32.775\ngp5 C.04 228.602 -107.173 -16.391\ngp5 D.04 224.439 -106.911 23.898\ngp5 E.04 255.752 -95.723 46.871\ngp5 F.04 289.281 -89.613 32.786\ngp5 G.04 346.441 -74.781 7.351\ngp5 A.05 337.642 -47.807 -75.730\ngp5 B.05 334.638 -24.944 -109.628\ngp5 C.05 303.942 -30.413 -135.637\ngp5 D.05 273.871 -55.697 -125.790\ngp5 E.05 275.046 -74.797 -90.192\ngp5 F.05 304.457 -73.236 -68.002\ngp5 G.05 354.072 -66.734 -27.625\ngp5 A.06 220.515 1.584 -228.376\ngp5 B.06 187.151 -16.987 -213.450\ngp5 C.06 190.249 -44.093 -183.379\ngp5 D.06 226.042 -49.574 -165.231\ngp5 E.06 257.842 -27.795 -177.390\ngp5 F.06 256.539 -5.995 -207.104\ngp5 G.06 252.623 35.230 -256.292\ngp5 A.07 170.118 63.204 -267.149\ngp5 B.07 135.663 85.419 -266.719\ngp5 C.07 100.791 69.290 -253.591\ngp5 D.07 101.058 32.401 -236.868\ngp5 E.07 136.100 12.547 -233.495\ngp5 F.07 167.294 24.993 -248.722\ngp5 G.07 222.318 49.145 -271.598\ngp5 A.08 218.644 136.759 -275.813\ngp5 B.08 222.979 176.796 -268.124\ngp5 C.08 190.759 201.502 -268.213\ngp5 D.08 153.641 185.675 -271.722\ngp5 E.08 149.528 145.595 -274.900\ngp5 F.08 178.491 123.107 -278.807\ngp5 G.08 229.365 83.857 -281.174\ngp5 A.09 299.033 120.599 -242.394\ngp5 B.09 328.430 130.863 -215.724\ngp5 C.09 335.820 169.831 -207.039\ngp5 D.09 311.122 198.429 -221.625\ngp5 E.09 279.570 187.481 -244.385\ngp5 F.09 274.656 152.756 -255.784\ngp5 G.09 264.025 91.396 -271.786\ngp5 A.10 300.189 37.056 -213.076\ngp5 B.10 306.287 11.099 -181.933\ngp5 C.10 335.505 18.045 -154.609\ngp5 D.10 355.869 53.037 -155.810\ngp5 E.10 346.512 80.320 -184.121\ngp5 F.10 322.892 72.967 -211.469\ngp5 G.10 278.399 61.343 -256.408\ngp5 A.11 1.584 220.515 228.376\ngp5 B.11 -16.987 187.151 213.450\ngp5 C.11 -44.093 190.249 183.379\ngp5 D.11 -49.574 226.042 165.231\ngp5 E.11 -27.795 257.842 177.390\ngp5 F.11 -5.995 256.539 207.104\ngp5 G.11 35.230 252.623 256.292\ngp5 A.12 63.204 170.118 267.149\ngp5 B.12 85.419 135.663 266.719\ngp5 C.12 69.290 100.791 253.591\ngp5 D.12 32.401 101.058 236.868\ngp5 E.12 12.547 136.100 233.495\ngp5 F.12 24.993 167.294 248.722\ngp5 G.12 49.145 222.318 271.598\ngp5 A.13 136.759 218.644 275.813\ngp5 B.13 176.796 222.979 268.124\ngp5 C.13 201.502 190.759 268.213\ngp5 D.13 185.675 153.641 271.722\ngp5 E.13 145.595 149.528 274.900\ngp5 F.13 123.107 178.491 278.807\ngp5 G.13 83.857 229.365 281.174\ngp5 A.14 120.599 299.033 242.394\ngp5 B.14 130.863 328.430 215.724\ngp5 C.14 169.831 335.820 207.039\ngp5 D.14 198.429 311.122 221.625\ngp5 E.14 187.481 279.570 244.385\ngp5 F.14 152.756 274.656 255.784\ngp5 G.14 91.396 264.025 271.786\ngp5 A.15 37.056 300.189 213.076\ngp5 B.15 11.099 306.287 181.933\ngp5 C.15 18.045 335.505 154.609\ngp5 D.15 53.037 355.869 155.810\ngp5 E.15 80.320 346.512 184.121\ngp5 F.15 72.967 322.892 211.469\ngp5 G.15 61.343 278.399 256.408\ngp5 A.16 9.559 395.422 40.932\ngp5 B.16 48.241 408.676 37.948\ngp5 C.16 72.895 408.029 70.202\ngp5 D.16 60.395 390.217 104.365\ngp5 E.16 23.686 373.347 105.500\ngp5 F.16 -0.519 377.055 77.928\ngp5 G.16 -40.788 380.015 27.889\ngp5 A.17 3.422 390.336 -47.254\ngp5 B.17 22.060 383.938 -83.205\ngp5 C.17 59.981 397.018 -89.485\ngp5 D.17 80.929 412.692 -58.565\ngp5 E.17 63.626 414.807 -22.102\ngp5 F.17 28.045 406.747 -16.725\ngp5 G.17 -32.800 388.417 -6.923\ngp5 A.18 -57.736 329.413 -66.957\ngp5 B.18 -67.305 294.611 -86.403\ngp5 C.18 -51.307 286.126 -122.743\ngp5 D.18 -22.472 310.236 -137.836\ngp5 E.18 -10.173 342.129 -116.272\ngp5 F.18 -27.017 352.499 -85.150\ngp5 G.18 -53.809 367.667 -28.703\ngp5 A.19 -89.397 296.846 9.051\ngp5 B.19 -96.355 264.142 32.775\ngp5 C.19 -107.173 228.602 16.391\ngp5 D.19 -106.911 224.439 -23.898\ngp5 E.19 -95.723 255.752 -46.871\ngp5 F.19 -89.613 289.281 -32.786\ngp5 G.19 -74.781 346.441 -7.351\ngp5 A.20 -47.807 337.642 75.730\ngp5 B.20 -24.944 334.638 109.628\ngp5 C.20 -30.413 303.942 135.637\ngp5 D.20 -55.697 273.871 125.790\ngp5 E.20 -74.797 275.046 90.192\ngp5 F.20 -73.236 304.457 68.002\ngp5 G.20 -66.734 354.072 27.625\ngp5 A.21 426.086 244.816 -4.306\ngp5 B.21 423.818 223.318 30.530\ngp5 C.21 409.628 240.405 64.518\ngp5 D.21 393.682 277.601 62.852\ngp5 E.21 392.125 296.800 27.322\ngp5 F.21 408.339 283.429 -2.979\ngp5 G.21 432.915 257.723 -56.547\ngp5 A.22 435.198 170.136 -50.996\ngp5 B.22 426.879 130.177 -54.857\ngp5 C.22 425.169 106.133 -22.185\ngp5 D.22 427.502 122.639 14.730\ngp5 E.22 431.326 162.725 18.185\ngp5 F.22 436.851 184.540 -11.029\ngp5 G.22 442.060 222.694 -62.520\ngp5 A.23 405.375 185.308 -132.976\ngp5 B.23 379.707 174.971 -163.227\ngp5 C.23 370.537 136.038 -170.202\ngp5 D.23 383.534 107.668 -144.379\ngp5 E.23 405.223 118.809 -112.147\ngp5 F.23 417.118 153.398 -107.452\ngp5 G.23 433.923 214.638 -97.379\ngp5 A.24 377.831 269.366 -136.952\ngp5 B.24 347.493 295.797 -144.816\ngp5 C.24 321.230 288.793 -174.978\ngp5 D.24 322.539 253.378 -194.590\ngp5 E.24 349.891 225.744 -183.560\ngp5 F.24 376.410 233.040 -158.996\ngp5 G.24 419.749 244.687 -112.950\ngp5 A.25 390.631 306.144 -57.429\ngp5 B.25 374.755 325.677 -25.068\ngp5 C.25 345.390 353.296 -29.913\ngp5 D.25 328.811 358.402 -66.515\ngp5 E.25 341.796 335.748 -97.363\ngp5 F.25 370.984 313.403 -94.428\ngp5 G.25 419.127 271.315 -87.714\ngp5 A.26 244.816 426.086 4.306\ngp5 B.26 223.318 423.818 -30.530\ngp5 C.26 240.405 409.628 -64.518\ngp5 D.26 277.601 393.682 -62.852\ngp5 E.26 296.800 392.125 -27.322\ngp5 F.26 283.429 408.339 2.979\ngp5 G.26 257.723 432.915 56.547\ngp5 A.27 170.136 435.198 50.996\ngp5 B.27 130.177 426.879 54.857\ngp5 C.27 106.133 425.169 22.185\ngp5 D.27 122.639 427.502 -14.730\ngp5 E.27 162.725 431.326 -18.185\ngp5 F.27 184.540 436.851 11.029\ngp5 G.27 222.694 442.060 62.520\ngp5 A.28 185.308 405.375 132.976\ngp5 B.28 174.971 379.707 163.227\ngp5 C.28 136.038 370.537 170.202\ngp5 D.28 107.668 383.534 144.379\ngp5 E.28 118.809 405.223 112.147\ngp5 F.28 153.398 417.118 107.452\ngp5 G.28 214.638 433.923 97.379\ngp5 A.29 269.366 377.831 136.952\ngp5 B.29 295.797 347.493 144.816\ngp5 C.29 288.793 321.230 174.978\ngp5 D.29 253.378 322.539 194.590\ngp5 E.29 225.744 349.891 183.560\ngp5 F.29 233.040 376.410 158.996\ngp5 G.29 244.687 419.749 112.950\ngp5 A.30 306.144 390.631 57.429\ngp5 B.30 325.677 374.755 25.068\ngp5 C.30 353.296 345.390 29.913\ngp5 D.30 358.402 328.811 66.515\ngp5 E.30 335.748 341.796 97.363\ngp5 F.30 313.403 370.984 94.428\ngp5 G.30 271.315 419.127 87.714\ngp5 A.31 19.997 -63.819 -113.733\ngp5 B.31 13.820 -33.876 -141.048\ngp5 C.31 -16.060 -6.893 -135.789\ngp5 D.31 -37.103 -7.100 -101.182\ngp5 E.31 -27.752 -34.094 -72.594\ngp5 F.31 -3.458 -61.230 -78.367\ngp5 G.31 42.129 -105.687 -87.286\ngp5 A.32 100.658 -78.912 -146.994\ngp5 B.32 134.095 -64.070 -165.501\ngp5 C.32 130.962 -35.184 -193.862\ngp5 D.32 94.940 -18.001 -200.773\ngp5 E.32 62.948 -29.918 -179.142\ngp5 F.32 64.388 -58.699 -156.132\ngp5 G.32 68.424 -106.098 -112.874\ngp5 A.33 150.540 -114.143 -82.878\ngp5 B.33 184.521 -112.119 -60.030\ngp5 C.33 219.451 -98.945 -75.996\ngp5 D.33 219.607 -83.729 -113.533\ngp5 E.33 184.917 -81.870 -134.186\ngp5 F.33 153.779 -97.214 -121.743\ngp5 G.33 98.733 -120.213 -97.760\ngp5 A.34 100.707 -120.825 -9.992\ngp5 B.34 95.412 -111.621 29.607\ngp5 C.34 127.118 -110.061 54.921\ngp5 D.34 164.612 -113.449 39.976\ngp5 E.34 169.599 -118.153 0.146\ngp5 F.34 141.180 -123.549 -22.726\ngp5 G.34 91.170 -128.526 -62.832\ngp5 A.35 20.027 -89.722 -29.062\ngp5 B.35 -10.087 -63.264 -20.465\ngp5 C.35 -18.435 -53.170 17.967\ngp5 D.35 5.956 -66.090 47.610\ngp5 E.35 38.162 -88.626 38.213\ngp5 F.35 44.002 -101.310 4.082\ngp5 G.35 56.188 -119.549 -56.358\ngp5 A.36 -63.819 19.997 113.733\ngp5 B.36 -33.876 13.820 141.048\ngp5 C.36 -6.893 -16.060 135.789\ngp5 D.36 -7.100 -37.103 101.182\ngp5 E.36 -34.094 -27.752 72.594\ngp5 F.36 -61.230 -3.458 78.367\ngp5 G.36 -105.687 42.129 87.286\ngp5 A.37 -78.912 100.658 146.994\ngp5 B.37 -64.070 134.095 165.501\ngp5 C.37 -35.184 130.962 193.862\ngp5 D.37 -18.001 94.940 200.773\ngp5 E.37 -29.918 62.948 179.142\ngp5 F.37 -58.699 64.388 156.132\ngp5 G.37 -106.098 68.424 112.874\ngp5 A.38 -114.143 150.540 82.878\ngp5 B.38 -112.119 184.521 60.030\ngp5 C.38 -98.945 219.451 75.996\ngp5 D.38 -83.729 219.607 113.533\ngp5 E.38 -81.870 184.917 134.186\ngp5 F.38 -97.214 153.779 121.743\ngp5 G.38 -120.213 98.733 97.760\ngp5 A.39 -120.825 100.707 9.992\ngp5 B.39 -111.621 95.412 -29.607\ngp5 C.39 -110.061 127.118 -54.921\ngp5 D.39 -113.449 164.612 -39.976\ngp5 E.39 -118.153 169.599 -0.146\ngp5 F.39 -123.549 141.180 22.726\ngp5 G.39 -128.526 91.170 62.832\ngp5 A.40 -89.722 20.027 29.062\ngp5 B.40 -63.264 -10.087 20.465\ngp5 C.40 -53.170 -18.435 -17.967\ngp5 D.40 -66.090 5.956 -47.610\ngp5 E.40 -88.626 38.162 -38.213\ngp5 F.40 -101.310 44.002 -4.082\ngp5 G.40 -119.549 56.188 56.358\ngp5 A.41 368.990 101.184 179.372\ngp5 B.41 379.642 80.553 145.583\ngp5 C.41 364.531 43.583 138.270\ngp5 D.41 335.512 28.890 162.407\ngp5 E.41 322.149 51.464 193.152\ngp5 F.41 338.170 83.314 202.576\ngp5 G.41 363.541 140.859 215.958\ngp5 A.42 399.818 176.448 144.368\ngp5 B.42 406.974 198.974 110.869\ngp5 C.42 418.830 181.396 76.242\ngp5 D.42 419.438 140.975 73.716\ngp5 E.42 408.066 119.058 105.712\ngp5 F.42 401.003 134.353 138.515\ngp5 G.42 384.520 161.761 194.294\ngp5 A.43 356.114 243.856 181.603\ngp5 B.43 332.660 277.134 176.778\ngp5 C.43 338.243 301.993 145.164\ngp5 D.43 364.320 291.459 116.016\ngp5 E.43 384.083 256.333 119.009\ngp5 F.43 382.358 235.317 149.261\ngp5 G.43 375.638 196.845 200.339\ngp5 A.44 298.276 210.252 239.619\ngp5 B.44 259.399 207.019 252.225\ngp5 C.44 234.139 238.713 249.788\ngp5 D.44 246.329 272.378 230.850\ngp5 E.44 283.343 273.580 214.667\ngp5 F.44 308.002 246.677 219.964\ngp5 G.44 349.171 197.626 225.739\ngp5 A.45 306.234 122.076 238.240\ngp5 B.45 288.435 85.525 232.946\ngp5 C.45 250.386 79.007 245.527\ngp5 D.45 228.525 110.101 259.521\ngp5 E.45 245.066 146.964 260.490\ngp5 F.45 280.692 152.734 252.914\ngp5 G.45 341.694 163.025 235.392\ngp5 A.46 134.979 21.927 248.282\ngp5 B.46 111.663 55.222 253.631\ngp5 C.46 128.318 90.648 264.411\ngp5 D.46 168.661 94.018 265.704\ngp5 E.46 191.425 62.042 256.072\ngp5 F.46 176.919 28.677 250.050\ngp5 G.46 150.945 -28.265 235.315\ngp5 A.47 69.212 -18.397 204.821\ngp5 B.47 36.329 -15.197 180.545\ngp5 C.47 10.750 16.104 184.353\ngp5 D.47 20.181 46.486 209.425\ngp5 E.47 54.951 45.005 229.975\ngp5 F.47 76.584 15.140 229.891\ngp5 G.47 116.174 -35.375 226.004\ngp5 A.48 105.109 -77.999 150.055\ngp5 B.48 109.377 -92.091 111.792\ngp5 C.48 78.161 -91.316 85.840\ngp5 D.48 43.892 -72.591 96.592\ngp5 E.48 41.623 -54.959 132.888\ngp5 F.48 68.118 -58.713 158.261\ngp5 G.48 116.426 -61.829 200.579\ngp5 A.49 193.061 -74.510 159.668\ngp5 B.49 229.856 -69.194 142.386\ngp5 C.49 237.390 -83.162 105.013\ngp5 D.49 207.025 -98.653 83.136\ngp5 E.49 169.860 -99.703 98.981\ngp5 F.49 163.221 -90.819 134.150\ngp5 G.49 151.353 -71.070 194.178\ngp5 A.50 211.522 -12.753 220.377\ngp5 B.50 231.270 21.850 230.047\ngp5 C.50 268.389 29.298 215.376\ngp5 D.50 284.137 4.317 187.653\ngp5 E.50 262.442 -27.393 175.113\ngp5 F.50 230.464 -36.809 190.879\ngp5 G.50 172.687 -50.326 215.646\ngp5 A.51 101.184 368.990 -179.372\ngp5 B.51 80.553 379.642 -145.583\ngp5 C.51 43.583 364.531 -138.270\ngp5 D.51 28.890 335.512 -162.407\ngp5 E.51 51.464 322.149 -193.152\ngp5 F.51 83.314 338.170 -202.576\ngp5 G.51 140.859 363.541 -215.958\ngp5 A.52 176.448 399.818 -144.368\ngp5 B.52 198.974 406.974 -110.869\ngp5 C.52 181.396 418.830 -76.242\ngp5 D.52 140.975 419.438 -73.716\ngp5 E.52 119.058 408.066 -105.712\ngp5 F.52 134.353 401.003 -138.515\ngp5 G.52 161.761 384.520 -194.294\ngp5 A.53 243.856 356.114 -181.603\ngp5 B.53 277.134 332.660 -176.778\ngp5 C.53 301.993 338.243 -145.164\ngp5 D.53 291.459 364.320 -116.016\ngp5 E.53 256.333 384.083 -119.009\ngp5 F.53 235.317 382.358 -149.261\ngp5 G.53 196.845 375.638 -200.339\ngp5 A.54 210.252 298.276 -239.619\ngp5 B.54 207.019 259.399 -252.225\ngp5 C.54 238.713 234.139 -249.788\ngp5 D.54 272.378 246.329 -230.850\ngp5 E.54 273.580 283.343 -214.667\ngp5 F.54 246.677 308.002 -219.964\ngp5 G.54 197.626 349.171 -225.739\ngp5 A.55 122.076 306.234 -238.240\ngp5 B.55 85.525 288.435 -232.946\ngp5 C.55 79.007 250.386 -245.527\ngp5 D.55 110.101 228.525 -259.521\ngp5 E.55 146.964 245.066 -260.490\ngp5 F.55 152.734 280.692 -252.914\ngp5 G.55 163.025 341.694 -235.392\ngp5 A.56 21.927 134.979 -248.282\ngp5 B.56 55.222 111.663 -253.631\ngp5 C.56 90.648 128.318 -264.411\ngp5 D.56 94.018 168.661 -265.704\ngp5 E.56 62.042 191.425 -256.072\ngp5 F.56 28.677 176.919 -250.050\ngp5 G.56 -28.265 150.945 -235.315\ngp5 A.57 -18.397 69.212 -204.821\ngp5 B.57 -15.197 36.329 -180.545\ngp5 C.57 16.104 10.750 -184.353\ngp5 D.57 46.486 20.181 -209.425\ngp5 E.57 45.005 54.951 -229.975\ngp5 F.57 15.140 76.584 -229.891\ngp5 G.57 -35.375 116.174 -226.004\ngp5 A.58 -77.999 105.109 -150.055\ngp5 B.58 -92.091 109.377 -111.792\ngp5 C.58 -91.316 78.161 -85.840\ngp5 D.58 -72.591 43.892 -96.592\ngp5 E.58 -54.959 41.623 -132.888\ngp5 F.58 -58.713 68.118 -158.261\ngp5 G.58 -61.829 116.426 -200.579\ngp5 A.59 -74.510 193.061 -159.668\ngp5 B.59 -69.194 229.856 -142.386\ngp5 C.59 -83.162 237.390 -105.013\ngp5 D.59 -98.653 207.025 -83.136\ngp5 E.59 -99.703 169.860 -98.981\ngp5 F.59 -90.819 163.221 -134.150\ngp5 G.59 -71.070 151.353 -194.178\ngp5 A.60 -12.753 211.522 -220.377\ngp5 B.60 21.850 231.270 -230.047\ngp5 C.60 29.298 268.389 -215.376\ngp5 D.60 4.317 284.137 -187.653\ngp5 E.60 -27.393 262.442 -175.113\ngp5 F.60 -36.809 230.464 -190.879\ngp5 G.60 -50.326 172.687 -215.646\n" } ], "options": [ { "label": "A", "value": "60", "unit": "" }, { "label": "B", "value": "70", "unit": "" }, { "label": "C", "value": "72", "unit": "" }, { "label": "D", "value": "360", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ROT-7029-111", "family": "rotational_line", "ability": "inference", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7029 (C4H8N2S, 15 atoms, angstrom); rows are counted from 1 after the two header lines. Model conditions: a rigid rotor at exactly the supplied geometry (no vibrational averaging, no centrifugal distortion); masses of the most abundant isotopes: C 12.000000 u, H 1.007825 u, N 14.003074 u, S 31.972071 u; rotational constants A ≥ B ≥ C are h/(8π²I) with I_a ≤ I_b ≤ I_c the principal moments of inertia about the centre of mass; h = 6.62607015×10⁻³⁴ J s, 1 u = 1.66053906660×10⁻²⁷ kg. Predict the frequency of the J_KaKc = 1_11 ← 0_00 rotational transition of this molecule, in MHz.", "scope": "单一构象的刚性转子（QM7-X 为 DFTB3+MBD 优化几何，SAMPL9 为挑战赛提供的 3D 结构）；坐标原样；同位素质量与常数见题干；不含振动平均与离心畸变。", "inputs": [ { "name": "QM7X-7029.xyz", "format": "xyz", "unit": "angstrom", "text": "15\nQM7-X molecule 7029 (C4H8N2S), DFTB3+MBD-optimized geometry, angstrom\nC -3.311879 0.125362 0.386317\nC -1.827751 0.009608 0.237065\nC -1.077457 1.025212 -0.227170\nN 0.321493 1.057763 -0.422249\nC 1.283501 0.110812 -0.209097\nS 1.044547 -1.454042 0.398270\nN 2.563870 0.514745 -0.512966\nH -3.614450 -0.045857 1.421058\nH -3.824243 -0.625987 -0.217663\nH -3.672415 1.106968 0.084249\nH -1.365172 -0.932399 0.517045\nH -1.543902 1.971638 -0.507212\nH 0.660544 1.945604 -0.787833\nH 2.747290 1.383913 -0.998409\nH 3.303568 -0.172724 -0.459734\n" } ], "options": [ { "label": "A", "value": "2195.9", "unit": "MHz" }, { "label": "B", "value": "2477.0", "unit": "MHz" }, { "label": "C", "value": "4840.8", "unit": "MHz" }, { "label": "D", "value": "5068.4", "unit": "MHz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ROT-G9-101", "family": "rotational_line", "ability": "inference", "question": "The supplied XYZ is guest G9 ((3-hydroxy-1-adamantyl)ammonium) of the SAMPL9 WP6 host–guest challenge, one 3D structure (30 atoms, angstrom); rows are counted from 1 after the two header lines. Model conditions: a rigid rotor at exactly the supplied geometry (no vibrational averaging, no centrifugal distortion); masses of the most abundant isotopes: C 12.000000 u, H 1.007825 u, N 14.003074 u, O 15.994915 u; rotational constants A ≥ B ≥ C are h/(8π²I) with I_a ≤ I_b ≤ I_c the principal moments of inertia about the centre of mass; h = 6.62607015×10⁻³⁴ J s, 1 u = 1.66053906660×10⁻²⁷ kg. Predict the frequency of the J_KaKc = 1_01 ← 0_00 rotational transition of this molecule, in MHz.", "scope": "单一构象的刚性转子（QM7-X 为 DFTB3+MBD 优化几何，SAMPL9 为挑战赛提供的 3D 结构）；坐标原样；同位素质量与常数见题干；不含振动平均与离心畸变。", "inputs": [ { "name": "WP6-G9.xyz", "format": "xyz", "unit": "angstrom", "text": "30\nSAMPL9 WP6 guest G9 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.513 0.790 -0.563\nC -2.718 1.898 -1.022\nC -0.991 1.720 -2.845\nC -2.607 -0.584 -0.677\nC -0.887 -0.762 -2.496\nC -3.092 0.343 -2.963\nC -2.018 0.769 -0.242\nC -0.286 0.589 -2.073\nC -2.497 1.692 -2.531\nC -2.395 -0.792 -2.189\nN -3.171 2.784 -3.277\nO -2.943 -2.046 -2.565\nH -0.076 1.744 -0.243\nH 0.000 0.000 0.000\nH -3.789 1.899 -0.785\nH -2.316 2.868 -0.702\nH -0.554 2.686 -2.561\nH -0.818 1.592 -3.921\nH -2.140 -1.403 -0.115\nH -3.677 -0.632 -0.437\nH -0.716 -0.937 -3.566\nH -0.381 -1.586 -1.977\nH -4.174 0.309 -2.775\nH -2.971 0.185 -4.044\nH -2.171 0.911 0.833\nH 0.787 0.603 -2.292\nH -2.485 3.439 -3.667\nH -3.799 3.313 -2.663\nH -3.727 2.409 -4.052\nH -2.793 -2.144 -3.520\n" } ], "options": [ { "label": "A", "value": "1878.1", "unit": "MHz" }, { "label": "B", "value": "2017.1", "unit": "MHz" }, { "label": "C", "value": "2181.9", "unit": "MHz" }, { "label": "D", "value": "2320.8", "unit": "MHz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ROT-G2-110", "family": "rotational_line", "ability": "inference", "question": "The supplied XYZ is guest G2 (4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,1-dimethyl-piperidin-1-ium) of the SAMPL9 WP6 host–guest challenge, one 3D structure (46 atoms, angstrom); rows are counted from 1 after the two header lines. Model conditions: a rigid rotor at exactly the supplied geometry (no vibrational averaging, no centrifugal distortion); masses of the most abundant isotopes: C 12.000000 u, H 1.007825 u, N 14.003074 u; rotational constants A ≥ B ≥ C are h/(8π²I) with I_a ≤ I_b ≤ I_c the principal moments of inertia about the centre of mass; h = 6.62607015×10⁻³⁴ J s, 1 u = 1.66053906660×10⁻²⁷ kg. Predict the frequency of the J_KaKc = 1_10 ← 0_00 rotational transition of this molecule, in MHz.", "scope": "单一构象的刚性转子（QM7-X 为 DFTB3+MBD 优化几何，SAMPL9 为挑战赛提供的 3D 结构）；坐标原样；同位素质量与常数见题干；不含振动平均与离心畸变。", "inputs": [ { "name": "WP6-G2.xyz", "format": "xyz", "unit": "angstrom", "text": "46\nSAMPL9 WP6 guest G2 (challenge 3D structure; coordinates copied unchanged), angstrom\nC 2.034 -2.522 1.835\nC 0.591 -0.492 2.208\nC -0.009 -3.610 -0.014\nC -1.400 -1.539 0.331\nC 2.681 -2.313 3.199\nC 1.237 -0.282 3.572\nC -0.657 -3.818 -1.378\nC -2.048 -1.747 -1.033\nC 0.610 -1.963 1.785\nC 0.009 -2.135 0.392\nC 3.616 -0.006 2.766\nC 3.157 -0.755 5.071\nC -3.044 -4.024 -0.578\nC -2.559 -3.313 -2.889\nN 2.662 -0.841 3.621\nN -2.067 -3.224 -1.438\nH 2.651 -2.072 1.049\nH 2.009 -3.598 1.621\nH -0.448 -0.142 2.256\nH 1.085 0.131 1.453\nH -0.522 -4.212 0.745\nH 1.020 -3.988 -0.055\nH -1.348 -0.462 0.533\nH -2.031 -1.964 1.120\nH 2.134 -2.876 3.966\nH 3.724 -2.647 3.197\nH 1.287 0.783 3.826\nH 0.660 -0.801 4.347\nH -0.064 -3.323 -2.157\nH -0.733 -4.884 -1.621\nH -3.083 -1.387 -1.038\nH -1.485 -1.207 -1.805\nH -0.010 -2.533 2.491\nH 0.645 -1.589 -0.318\nH 3.558 1.027 3.114\nH 4.622 -0.409 2.898\nH 3.293 -0.089 1.727\nH 3.143 0.295 5.367\nH 2.481 -1.347 5.690\nH 4.172 -1.157 5.102\nH -4.026 -3.553 -0.662\nH -3.065 -5.047 -0.959\nH -2.683 -3.996 0.452\nH -3.564 -2.889 -2.927\nH -1.868 -2.743 -3.512\nH -2.567 -4.367 -3.175\n" } ], "options": [ { "label": "A", "value": "679.2", "unit": "MHz" }, { "label": "B", "value": "1724.3", "unit": "MHz" }, { "label": "C", "value": "2455.1", "unit": "MHz" }, { "label": "D", "value": "3448.5", "unit": "MHz" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ISO-7095-111", "family": "isotopologue_design", "ability": "design", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7095 (C4H8N2S, 15 atoms, angstrom); rows are counted from 1 after the two header lines. Model conditions: a rigid rotor at exactly the supplied geometry (no vibrational averaging, no centrifugal distortion); masses of the most abundant isotopes: C 12.000000 u, H 1.007825 u, N 14.003074 u, S 31.972071 u; rotational constants A ≥ B ≥ C are h/(8π²I) with I_a ≤ I_b ≤ I_c the principal moments of inertia about the centre of mass; h = 6.62607015×10⁻³⁴ J s, 1 u = 1.66053906660×10⁻²⁷ kg. You will record the rotational spectrum of one singly deuterated isotopologue: exactly one of the hydrogen atoms H10, H12, H14, H15 (rows counted from 1 after the two XYZ header lines) is replaced by deuterium, D 2.014102 u, at the same position. Candidates: H10 is bonded to C1, the methyl carbon (CH3); H12 is bonded to N5, the thioamide N–H nitrogen; H14 is bonded to C7, the alkene carbon (C=C); H15 is bonded to C7, the alkene carbon (C=C). You want the largest change in the frequency of the J_KaKc = 1_11 ← 0_00 transition relative to the parent molecule (largest absolute shift). Exactly one candidate gives the largest shift. Which hydrogen should be substituted?", "scope": "单一构象的刚性转子（QM7-X 为 DFTB3+MBD 优化几何，SAMPL9 为挑战赛提供的 3D 结构）；坐标原样；同位素质量与常数见题干；不含振动平均与离心畸变。", "inputs": [ { "name": "QM7X-7095.xyz", "format": "xyz", "unit": "angstrom", "text": "15\nQM7-X molecule 7095 (C4H8N2S), DFTB3+MBD-optimized geometry, angstrom\nC -0.777052 2.512133 -0.440651\nN -1.297449 1.165973 -0.329174\nC -0.564813 0.040381 -0.081919\nS -1.353564 -1.463162 0.009932\nN 0.787201 0.187138 0.080783\nC 1.675138 -0.857333 0.341916\nC 2.996861 -0.667141 0.497047\nH -1.602532 3.189617 -0.651613\nH -0.043288 2.605641 -1.253694\nH -0.290545 2.846955 0.486638\nH -2.296982 1.032460 -0.444076\nH 1.187365 1.120632 0.010080\nH 1.207366 -1.838177 0.409899\nH 3.439967 0.318192 0.425137\nH 3.646603 -1.504743 0.699099\n" } ], "options": [ { "label": "A", "value": "H15 (row 15)" }, { "label": "B", "value": "H12 (row 12)" }, { "label": "C", "value": "H10 (row 10)" }, { "label": "D", "value": "H14 (row 14)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ISO-G9-110", "family": "isotopologue_design", "ability": "design", "question": "The supplied XYZ is guest G9 ((3-hydroxy-1-adamantyl)ammonium) of the SAMPL9 WP6 host–guest challenge, one 3D structure (30 atoms, angstrom); rows are counted from 1 after the two header lines. Model conditions: a rigid rotor at exactly the supplied geometry (no vibrational averaging, no centrifugal distortion); masses of the most abundant isotopes: C 12.000000 u, H 1.007825 u, N 14.003074 u, O 15.994915 u; rotational constants A ≥ B ≥ C are h/(8π²I) with I_a ≤ I_b ≤ I_c the principal moments of inertia about the centre of mass; h = 6.62607015×10⁻³⁴ J s, 1 u = 1.66053906660×10⁻²⁷ kg. You will record the rotational spectrum of one singly deuterated isotopologue: exactly one of the hydrogen atoms H19, H20, H22, H24 (rows counted from 1 after the two XYZ header lines) is replaced by deuterium, D 2.014102 u, at the same position. Candidates: H19 is bonded to C4, the methylene carbon (CH2) in the 6-membered ring; H20 is bonded to C4, the methylene carbon (CH2) in the 6-membered ring; H22 is bonded to C5, the methylene carbon (CH2) in the 6-membered ring; H24 is bonded to C6, the methylene carbon (CH2) in the 6-membered ring. You want the largest change in the frequency of the J_KaKc = 1_10 ← 0_00 transition relative to the parent molecule (largest absolute shift). Exactly one candidate gives the largest shift. Which hydrogen should be substituted?", "scope": "单一构象的刚性转子（QM7-X 为 DFTB3+MBD 优化几何，SAMPL9 为挑战赛提供的 3D 结构）；坐标原样；同位素质量与常数见题干；不含振动平均与离心畸变。", "inputs": [ { "name": "WP6-G9.xyz", "format": "xyz", "unit": "angstrom", "text": "30\nSAMPL9 WP6 guest G9 (challenge 3D structure; coordinates copied unchanged), angstrom\nC -0.513 0.790 -0.563\nC -2.718 1.898 -1.022\nC -0.991 1.720 -2.845\nC -2.607 -0.584 -0.677\nC -0.887 -0.762 -2.496\nC -3.092 0.343 -2.963\nC -2.018 0.769 -0.242\nC -0.286 0.589 -2.073\nC -2.497 1.692 -2.531\nC -2.395 -0.792 -2.189\nN -3.171 2.784 -3.277\nO -2.943 -2.046 -2.565\nH -0.076 1.744 -0.243\nH 0.000 0.000 0.000\nH -3.789 1.899 -0.785\nH -2.316 2.868 -0.702\nH -0.554 2.686 -2.561\nH -0.818 1.592 -3.921\nH -2.140 -1.403 -0.115\nH -3.677 -0.632 -0.437\nH -0.716 -0.937 -3.566\nH -0.381 -1.586 -1.977\nH -4.174 0.309 -2.775\nH -2.971 0.185 -4.044\nH -2.171 0.911 0.833\nH 0.787 0.603 -2.292\nH -2.485 3.439 -3.667\nH -3.799 3.313 -2.663\nH -3.727 2.409 -4.052\nH -2.793 -2.144 -3.520\n" } ], "options": [ { "label": "A", "value": "H19 (row 19)" }, { "label": "B", "value": "H22 (row 22)" }, { "label": "C", "value": "H24 (row 24)" }, { "label": "D", "value": "H20 (row 20)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-ISO-G13-111", "family": "isotopologue_design", "ability": "design", "question": "The supplied XYZ is guest G13 (1-methyl-4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium) of the SAMPL9 WP6 host–guest challenge, one 3D structure (28 atoms, angstrom); rows are counted from 1 after the two header lines. Model conditions: a rigid rotor at exactly the supplied geometry (no vibrational averaging, no centrifugal distortion); masses of the most abundant isotopes: C 12.000000 u, H 1.007825 u, N 14.003074 u; rotational constants A ≥ B ≥ C are h/(8π²I) with I_a ≤ I_b ≤ I_c the principal moments of inertia about the centre of mass; h = 6.62607015×10⁻³⁴ J s, 1 u = 1.66053906660×10⁻²⁷ kg. You will record the rotational spectrum of one singly deuterated isotopologue: exactly one of the hydrogen atoms H18, H23, H25, H27 (rows counted from 1 after the two XYZ header lines) is replaced by deuterium, D 2.014102 u, at the same position. Candidates: H18 is bonded to C4, the aromatic carbon in the 6-membered ring; H23 is bonded to C11, the methyl carbon (CH3); H25 is bonded to C11, the methyl carbon (CH3); H27 is bonded to C12, the methyl carbon (CH3). You want the largest change in the frequency of the J_KaKc = 1_11 ← 0_00 transition relative to the parent molecule (largest absolute shift). Exactly one candidate gives the largest shift. Which hydrogen should be substituted?", "scope": "单一构象的刚性转子（QM7-X 为 DFTB3+MBD 优化几何，SAMPL9 为挑战赛提供的 3D 结构）；坐标原样；同位素质量与常数见题干；不含振动平均与离心畸变。", "inputs": [ { "name": "WP6-G13.xyz", "format": "xyz", "unit": "angstrom", "text": "28\nSAMPL9 WP6 guest G13 (challenge 3D structure; coordinates copied unchanged), angstrom\nC 0.784 -0.520 0.540\nC 2.880 -1.707 0.572\nC 1.427 0.212 -2.200\nC 2.652 -1.859 -2.323\nC 0.710 -0.675 1.917\nC 2.753 -1.832 1.948\nC 1.542 0.327 -3.578\nC 2.737 -1.691 -3.698\nC 1.883 -1.042 -0.135\nC 1.989 -0.894 -1.570\nC 1.579 -1.465 4.022\nC 2.290 -0.468 -5.728\nN 1.685 -1.319 2.573\nN 2.186 -0.617 -4.279\nH -0.009 0.003 0.013\nH 3.749 -2.124 0.072\nH 0.904 0.980 -1.638\nH 3.100 -2.732 -1.859\nH -0.115 -0.295 2.507\nH 3.490 -2.335 2.562\nH 1.130 1.160 -4.134\nH 3.236 -2.401 -4.346\nH 1.048 -2.395 4.246\nH 2.573 -1.495 4.476\nH 1.029 -0.617 4.439\nH 3.203 0.086 -5.962\nH 2.326 -1.449 -6.210\nH 1.420 0.076 -6.106\n" } ], "options": [ { "label": "A", "value": "H18 (row 18)" }, { "label": "B", "value": "H25 (row 25)" }, { "label": "C", "value": "H27 (row 27)" }, { "label": "D", "value": "H23 (row 23)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DIST-6LYZ-SS30", "family": "named_bond_distance", "ability": "perception", "question": "The excerpt gives the SSBOND record and the ATOM records of Cys30 and Cys115 of hen egg-white lysozyme (PDB 6LYZ, chain A), copied unchanged (angstrom). In this supplied structure, atoms SG(Cys30) and SG(Cys115) form the disulfide bridge listed in the SSBOND record. What is this bond length?", "scope": "6LYZ 晶体结构两个半胱氨酸；只测 SG–SG 距离，不据此单独判定成键状态。", "inputs": [ { "name": "6LYZ-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "SSBOND 2 CYS A 30 CYS A 115 1555 1555 2.04\nATOM 233 N CYS A 30 -3.446 25.833 12.153 1.00 8.74 N\nATOM 234 CA CYS A 30 -2.402 26.857 12.026 1.00 5.64 C\nATOM 235 C CYS A 30 -1.220 26.541 12.944 1.00 6.38 C\nATOM 236 O CYS A 30 -0.052 26.500 12.500 1.00 9.03 O\nATOM 237 CB CYS A 30 -2.789 28.170 12.105 1.00 6.76 C\nATOM 238 SG CYS A 30 -1.561 29.508 11.989 1.00 19.88 S\nATOM 884 N CYS A 115 0.424 32.870 14.433 1.00 3.86 N\nATOM 885 CA CYS A 115 -0.977 32.469 14.254 1.00 5.72 C\nATOM 886 C CYS A 115 -1.939 33.510 14.827 1.00 8.42 C\nATOM 887 O CYS A 115 -2.800 34.059 14.105 1.00 10.34 O\nATOM 888 CB CYS A 115 -1.473 31.102 14.660 1.00 8.91 C\nATOM 889 SG CYS A 115 -0.692 29.682 13.829 1.00 17.65 S\nEND\n" } ], "options": [ { "label": "A", "value": "1.821", "unit": "angstrom" }, { "label": "B", "value": "2.042", "unit": "angstrom" }, { "label": "C", "value": "2.100", "unit": "angstrom" }, { "label": "D", "value": "3.112", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DIST-1CRN-SS16", "family": "named_bond_distance", "ability": "perception", "question": "The excerpt gives the SSBOND record and the ATOM records of Cys16 and Cys26 of crambin (PDB 1CRN, chain A), copied unchanged (angstrom). In this supplied structure, atoms SG(Cys16) and SG(Cys26) form the disulfide bridge listed in the SSBOND record. What is this bond length?", "scope": "1CRN 晶体结构两个半胱氨酸；只测 SG–SG 距离，不据此单独判定成键状态。", "inputs": [ { "name": "1CRN-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "SSBOND 3 CYS A 16 CYS A 26 1555 1555 2.05\nATOM 111 N CYS A 16 3.321 4.987 1.720 1.00 3.79 N\nATOM 112 CA CYS A 16 2.890 6.285 1.126 1.00 3.54 C\nATOM 113 C CYS A 16 3.687 6.597 -0.111 1.00 3.48 C\nATOM 114 O CYS A 16 3.200 7.147 -1.103 1.00 4.63 O\nATOM 115 CB CYS A 16 3.039 7.369 2.240 1.00 4.58 C\nATOM 116 SG CYS A 16 2.559 9.014 1.649 1.00 5.66 S\nATOM 183 N CYS A 26 4.032 12.764 2.313 1.00 3.92 N\nATOM 184 CA CYS A 26 4.180 11.549 3.187 1.00 4.37 C\nATOM 185 C CYS A 26 4.632 11.944 4.596 1.00 3.95 C\nATOM 186 O CYS A 26 4.227 11.252 5.547 1.00 4.74 O\nATOM 187 CB CYS A 26 5.038 10.518 2.539 1.00 4.63 C\nATOM 188 SG CYS A 26 4.349 9.794 1.022 1.00 5.61 S\nEND\n" } ], "options": [ { "label": "A", "value": "1.813", "unit": "angstrom" }, { "label": "B", "value": "2.051", "unit": "angstrom" }, { "label": "C", "value": "3.013", "unit": "angstrom" }, { "label": "D", "value": "3.033", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DIST-WP6-C20O22", "family": "named_bond_distance", "ability": "perception", "question": "The supplied XYZ is one WP6 (carboxylated pillar[6]arene, all twelve carboxyl groups deprotonated) host conformer from the SAMPL9 host–guest challenge (150 atoms, angstrom); rows are counted from 1 after the two header lines. In this supplied structure, atoms C20 (row 20) and O22 (row 22) form the delocalized C–O bond of a carboxylate group (C20 is the carboxylate carbon COO⁻, O22 one of its two terminal oxygens). What is this bond length?", "scope": "SAMPL9 WP6 主体单一构象；只测该结构中的键长，不据此判断键级。", "inputs": [ { "name": "WP6.xyz", "format": "xyz", "unit": "angstrom", "text": "150\nCoordinates in angstrom; atoms numbered from 1.\nC 5.066 1.219 -1.643\nC 5.319 -1.213 -0.267\nC 4.798 0.033 -2.350\nC 5.199 1.187 -0.231\nC 5.320 -0.026 0.489\nC 4.941 -1.181 -1.634\nH 5.280 2.123 0.320\nH 4.821 -2.116 -2.178\nC 4.530 0.003 -3.858\nH 5.073 -0.854 -4.279\nH 5.032 0.860 -4.328\nO 5.266 2.377 -2.381\nO 5.769 -2.370 0.352\nC 6.340 3.215 -1.875\nH 7.111 2.615 -1.372\nH 5.913 3.923 -1.155\nC 6.593 -3.209 -0.504\nH 5.937 -3.916 -1.024\nH 7.134 -2.609 -1.248\nC 7.064 4.004 -3.001\nC 7.670 -3.998 0.291\nO 7.958 3.382 -3.659\nO 8.739 -3.376 0.588\nO 6.801 5.247 -3.085\nO 7.454 -5.241 0.463\nC 1.110 1.219 -5.209\nC 2.428 -1.213 -4.740\nC 0.364 0.033 -5.330\nC 2.400 1.187 -4.618\nC 3.083 -0.027 -4.362\nC 1.055 -1.181 -5.096\nH 2.918 2.122 -4.413\nH 0.524 -2.116 -5.264\nC -1.076 0.003 -5.852\nH -1.169 -0.854 -6.533\nH -1.232 0.860 -6.521\nO 0.571 2.377 -5.751\nO 3.189 -2.371 -4.820\nC 1.547 3.215 -6.428\nH 2.367 2.615 -6.844\nH 1.956 3.922 -5.699\nC 2.860 -3.209 -5.961\nH 2.081 -3.916 -5.654\nH 2.486 -2.609 -6.802\nC 0.934 4.004 -7.618\nC 4.086 -3.999 -6.497\nO 0.729 5.247 -7.433\nO 4.127 -5.241 -6.223\nO 0.811 3.382 -8.721\nO 4.878 -3.376 -7.274\nC -3.956 1.220 -3.566\nC -2.891 -1.213 -4.473\nC -4.434 0.033 -2.980\nC -2.799 1.188 -4.387\nC -2.236 -0.026 -4.851\nC -3.886 -1.181 -3.462\nH -2.363 2.123 -4.733\nH -4.297 -2.116 -3.086\nC -5.606 0.003 -1.994\nH -6.242 -0.853 -2.254\nH -6.264 0.860 -2.194\nO -4.695 2.377 -3.370\nO -2.580 -2.370 -5.172\nC -4.794 3.215 -4.553\nH -4.744 2.615 -5.472\nH -3.957 3.923 -4.543\nC -3.733 -3.209 -5.457\nH -3.856 -3.916 -4.629\nH -4.648 -2.609 -5.554\nC -6.130 4.005 -4.617\nC -3.584 -3.998 -6.787\nO -6.072 5.248 -4.347\nO -3.326 -5.241 -6.687\nO -7.147 3.383 -5.063\nO -3.861 -3.376 -7.862\nC -5.066 1.219 1.643\nC -5.319 -1.213 0.267\nC -4.798 0.033 2.350\nC -5.199 1.187 0.231\nC -5.320 -0.026 -0.489\nC -4.941 -1.181 1.634\nH -5.280 2.123 -0.320\nH -4.821 -2.116 2.178\nC -4.530 0.003 3.858\nH -5.073 -0.854 4.279\nH -5.032 0.860 4.328\nO -5.266 2.377 2.381\nO -5.769 -2.370 -0.352\nC -6.340 3.215 1.875\nH -7.111 2.615 1.372\nH -5.913 3.923 1.155\nC -6.593 -3.209 0.504\nH -5.937 -3.916 1.024\nH -7.134 -2.609 1.248\nC -7.064 4.004 3.001\nC -7.670 -3.998 -0.291\nO -6.801 5.247 3.085\nO -7.454 -5.241 -0.463\nO -7.958 3.382 3.659\nO -8.739 -3.376 -0.588\nC -1.110 1.219 5.209\nC -2.428 -1.213 4.740\nC -0.364 0.033 5.330\nC -2.400 1.187 4.618\nC -3.083 -0.027 4.362\nC -1.055 -1.181 5.096\nH -2.918 2.122 4.413\nH -0.524 -2.116 5.264\nC 1.076 0.003 5.852\nH 1.169 -0.854 6.533\nH 1.232 0.860 6.521\nO -0.571 2.377 5.751\nO -3.189 -2.371 4.820\nC -1.547 3.215 6.428\nH -2.367 2.615 6.844\nH -1.956 3.922 5.699\nC -2.860 -3.209 5.961\nH -2.081 -3.916 5.654\nH -2.486 -2.609 6.802\nC -0.934 4.004 7.618\nC -4.086 -3.999 6.497\nO -0.729 5.247 7.433\nO -4.127 -5.241 6.223\nO -0.811 3.382 8.721\nO -4.878 -3.376 7.274\nC 3.956 1.220 3.566\nC 2.891 -1.213 4.473\nC 4.434 0.033 2.980\nC 2.799 1.188 4.387\nC 2.236 -0.026 4.851\nC 3.886 -1.181 3.462\nH 2.363 2.123 4.733\nH 4.297 -2.116 3.086\nC 5.606 0.003 1.994\nH 6.242 -0.853 2.254\nH 6.264 0.860 2.194\nO 4.695 2.377 3.370\nO 2.580 -2.370 5.172\nC 4.794 3.215 4.553\nH 4.744 2.615 5.472\nH 3.957 3.923 4.543\nC 3.733 -3.209 5.457\nH 3.856 -3.916 4.629\nH 4.648 -2.609 5.554\nC 6.130 4.005 4.617\nC 3.584 -3.998 6.787\nO 6.072 5.248 4.347\nO 3.326 -5.241 6.687\nO 7.147 3.383 5.063\nO 3.861 -3.376 7.862\n" } ], "options": [ { "label": "A", "value": "1.272", "unit": "angstrom" }, { "label": "B", "value": "1.554", "unit": "angstrom" }, { "label": "C", "value": "2.414", "unit": "angstrom" }, { "label": "D", "value": "2.503", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-SI", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cubic cell of silicon (Si, COD 9008565). Treat the crystal as infinite and periodic. Around the Si atom at fractional (0.0000, 0.0000, 0.0000), how many Si atoms form the nearest shell, and at what distance? Distances are rounded to 0.001 Å.", "scope": "常规立方晶胞对称展开；周期晶体。", "inputs": [ { "name": "FA-COORD-SI-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "silicon (Si, COD 9008565); cubic a = 5.43070 angstrom; 8 atoms; element x y z (fractional)\nSi 0.00000000 0.00000000 0.00000000\nSi 0.00000000 0.50000000 0.50000000\nSi 0.25000000 0.25000000 0.25000000\nSi 0.25000000 0.75000000 0.75000000\nSi 0.50000000 0.00000000 0.50000000\nSi 0.50000000 0.50000000 0.00000000\nSi 0.75000000 0.25000000 0.75000000\nSi 0.75000000 0.75000000 0.25000000\n" } ], "options": [ { "label": "A", "value": "1 at 2.352 Å" }, { "label": "B", "value": "12 at 2.352 Å" }, { "label": "C", "value": "4 at 2.352 Å" }, { "label": "D", "value": "12 at 3.840 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-NACL-CL", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cubic cell of halite (NaCl, COD 9008678). Treat the crystal as infinite and periodic. Around the Na atom at fractional (0.0000, 0.0000, 0.0000), how many Cl atoms form the nearest shell, and at what distance? Distances are rounded to 0.001 Å.", "scope": "常规立方晶胞对称展开；周期晶体。", "inputs": [ { "name": "FA-COORD-NACL-CL-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "halite (NaCl, COD 9008678); cubic a = 5.64056 angstrom; 8 atoms; element x y z (fractional)\nNa 0.00000000 0.00000000 0.00000000\nNa 0.00000000 0.50000000 0.50000000\nNa 0.50000000 0.00000000 0.50000000\nNa 0.50000000 0.50000000 0.00000000\nCl 0.00000000 0.00000000 0.50000000\nCl 0.00000000 0.50000000 0.00000000\nCl 0.50000000 0.00000000 0.00000000\nCl 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "12 at 3.988 Å" }, { "label": "B", "value": "8 at 4.885 Å" }, { "label": "C", "value": "3 at 2.820 Å" }, { "label": "D", "value": "6 at 2.820 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-NACL-NA", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cubic cell of halite (NaCl, COD 9008678). Treat the crystal as infinite and periodic. Around the Na atom at fractional (0.0000, 0.0000, 0.0000), how many other Na atoms form the nearest shell, and at what distance? Distances are rounded to 0.001 Å.", "scope": "常规立方晶胞对称展开；周期晶体。", "inputs": [ { "name": "FA-COORD-NACL-NA-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "halite (NaCl, COD 9008678); cubic a = 5.64056 angstrom; 8 atoms; element x y z (fractional)\nNa 0.00000000 0.00000000 0.00000000\nNa 0.00000000 0.50000000 0.50000000\nNa 0.50000000 0.00000000 0.50000000\nNa 0.50000000 0.50000000 0.00000000\nCl 0.00000000 0.00000000 0.50000000\nCl 0.00000000 0.50000000 0.00000000\nCl 0.50000000 0.00000000 0.00000000\nCl 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "12 at 3.988 Å" }, { "label": "B", "value": "3 at 3.988 Å" }, { "label": "C", "value": "6 at 5.641 Å" }, { "label": "D", "value": "6 at 3.988 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-SI", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of silicon (Si, COD 9008565). Use the kinematic structure factor with atomic numbers as angle-independent weights (Si = 14). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-SI-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "silicon (Si, COD 9008565); cubic a = 5.43070 angstrom; 8 atoms; element x y z (fractional)\nSi 0.00000000 0.00000000 0.00000000\nSi 0.00000000 0.50000000 0.50000000\nSi 0.25000000 0.25000000 0.25000000\nSi 0.25000000 0.75000000 0.75000000\nSi 0.50000000 0.00000000 0.50000000\nSi 0.50000000 0.50000000 0.00000000\nSi 0.75000000 0.25000000 0.75000000\nSi 0.75000000 0.75000000 0.25000000\n" } ], "options": [ { "label": "A", "value": "14.22", "unit": "degree" }, { "label": "B", "value": "16.31", "unit": "degree" }, { "label": "C", "value": "23.14", "unit": "degree" }, { "label": "D", "value": "28.44", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-DIAMOND", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of diamond (C, COD 9008564). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-DIAMOND-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "diamond (C, COD 9008564); cubic a = 3.56679 angstrom; 8 atoms; element x y z (fractional)\nC 0.00000000 0.00000000 0.00000000\nC 0.00000000 0.50000000 0.50000000\nC 0.25000000 0.25000000 0.25000000\nC 0.25000000 0.75000000 0.75000000\nC 0.50000000 0.00000000 0.50000000\nC 0.50000000 0.50000000 0.00000000\nC 0.75000000 0.25000000 0.75000000\nC 0.75000000 0.75000000 0.25000000\n" } ], "options": [ { "label": "A", "value": "43.93", "unit": "degree" }, { "label": "B", "value": "75.30", "unit": "degree" }, { "label": "C", "value": "80.77", "unit": "degree" }, { "label": "D", "value": "96.86", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EXT-SI", "family": "kinematic_extinction", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of silicon (Si, COD 9008565) as fractional coordinates. Use the kinematic structure factor F(hkl) = Σ_j Z_j exp[2πi(h x_j + k y_j + l z_j)] with atomic numbers as angle-independent weights (Si = 14). Exactly one of the four reflections below has |F| = 0. Which one?", "scope": "常规立方晶胞 8 个原子（对称展开）；零角度原子序数权重。", "inputs": [ { "name": "FA-EXT-SI-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "silicon (Si, COD 9008565); cubic a = 5.43070 angstrom; 8 atoms; element x y z (fractional)\nSi 0.00000000 0.00000000 0.00000000\nSi 0.00000000 0.50000000 0.50000000\nSi 0.25000000 0.25000000 0.25000000\nSi 0.25000000 0.75000000 0.75000000\nSi 0.50000000 0.00000000 0.50000000\nSi 0.50000000 0.50000000 0.00000000\nSi 0.75000000 0.25000000 0.75000000\nSi 0.75000000 0.75000000 0.25000000\n" } ], "options": [ { "label": "A", "value": "(1 1 1)" }, { "label": "B", "value": "(2 0 0)" }, { "label": "C", "value": "(3 1 1)" }, { "label": "D", "value": "(2 2 0)" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-GUIN-1UBQ", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists every non-hydrogen atom of ubiquitin (PDB 1UBQ, chains A). Treat each supplied atom as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.50 nm⁻¹?", "scope": "等权点散射体；非实测 SAXS。", "inputs": [ { "name": "1UBQ-heavy-atoms.xyz", "format": "xyz", "unit": "angstrom", "text": "602\n1UBQ chains A, non-hydrogen ATOM records (main alternate location), angstrom\nN 27.34000000 24.43000000 2.61400000\nC 26.26600000 25.41300000 2.84200000\nC 26.91300000 26.63900000 3.53100000\nO 27.88600000 26.46300000 4.26300000\nC 25.11200000 24.88000000 3.64900000\nC 25.35300000 24.86000000 5.13400000\nS 23.93000000 23.95900000 5.90400000\nC 24.44700000 23.98400000 7.62000000\nN 26.33500000 27.77000000 3.25800000\nC 26.85000000 29.02100000 3.89800000\nC 26.10000000 29.25300000 5.20200000\nO 24.86500000 29.02400000 5.33000000\nC 26.73300000 30.14800000 2.90500000\nC 26.88200000 31.54600000 3.40900000\nC 26.78600000 32.56200000 2.27000000\nO 27.78300000 33.16000000 1.87000000\nN 25.56200000 32.73300000 1.80600000\nN 26.84900000 29.65600000 6.21700000\nC 26.23500000 30.05800000 7.49700000\nC 26.88200000 31.42800000 7.86200000\nO 27.90600000 31.71100000 7.26400000\nC 26.34400000 29.05000000 8.64500000\nC 27.81000000 28.74800000 8.99900000\nC 25.49100000 27.77100000 8.28700000\nC 27.96700000 28.08700000 10.41700000\nN 26.21400000 32.09700000 8.77100000\nC 26.77200000 33.43600000 9.19700000\nC 27.15100000 33.36200000 10.65000000\nO 26.35000000 32.77800000 11.39500000\nC 25.69500000 34.49800000 8.94600000\nC 25.28800000 34.60900000 7.49900000\nC 24.14700000 33.96600000 7.03800000\nC 26.13600000 35.34600000 6.64000000\nC 23.81200000 34.03100000 5.67700000\nC 25.81000000 35.39200000 5.26700000\nC 24.62000000 34.77800000 4.85300000\nN 28.26000000 33.94300000 11.09600000\nC 28.60500000 33.96500000 12.50300000\nC 28.63800000 35.46100000 12.90000000\nO 29.52200000 36.10300000 12.32000000\nC 29.96300000 33.31700000 12.81400000\nC 30.21100000 33.39400000 14.30400000\nC 29.95700000 31.83800000 12.35200000\nN 27.75100000 35.86700000 13.74000000\nC 27.69100000 37.31500000 14.14300000\nC 28.46900000 37.47500000 15.42000000\nO 28.21300000 36.75300000 16.41100000\nC 26.21900000 37.68400000 14.30700000\nC 25.88400000 39.13900000 14.61500000\nC 24.34800000 39.29600000 14.64200000\nC 23.86500000 40.72300000 14.74900000\nN 22.37500000 40.72000000 14.90700000\nN 29.42600000 38.43000000 15.44600000\nC 30.22500000 38.64300000 16.66200000\nC 29.66400000 39.83900000 17.43400000\nO 28.85000000 40.56500000 16.85900000\nC 31.74400000 38.87900000 16.29900000\nO 31.73700000 40.25700000 15.82400000\nC 32.26000000 37.96900000 15.17100000\nN 30.13200000 40.06900000 18.64200000\nC 29.60700000 41.18000000 19.46700000\nC 30.07500000 42.53800000 18.98400000\nO 29.58600000 43.57000000 19.48300000\nC 29.91900000 40.89000000 20.93800000\nC 29.18300000 39.72200000 21.58100000\nC 29.30800000 39.75000000 23.09500000\nC 27.70000000 39.72100000 21.22800000\nN 30.99100000 42.57100000 17.99800000\nC 31.42200000 43.94000000 17.55300000\nC 30.75500000 44.35100000 16.27700000\nO 31.20700000 45.26800000 15.56600000\nC 32.97900000 43.91800000 17.44500000\nO 33.17400000 43.06700000 16.26500000\nC 33.65700000 43.31900000 18.67200000\nN 29.72100000 43.67300000 15.88500000\nC 28.97800000 43.96000000 14.67800000\nC 29.60400000 43.50700000 13.39300000\nO 29.21900000 43.98100000 12.30100000\nN 30.56300000 42.62300000 13.49500000\nC 31.19100000 42.01200000 12.33100000\nC 30.45900000 40.66600000 12.13000000\nO 30.25300000 39.99100000 13.13300000\nC 32.67200000 41.71700000 12.50500000\nC 33.28000000 41.08600000 11.22700000\nC 34.76200000 40.79900000 11.47000000\nC 35.61400000 40.84700000 10.24000000\nN 35.10000000 40.07300000 9.10100000\nN 30.16300000 40.33800000 10.88600000\nC 29.54200000 39.02000000 10.65300000\nC 30.49400000 38.26100000 9.72900000\nO 30.84900000 38.85000000 8.70600000\nC 28.11300000 39.04900000 10.01500000\nO 27.28000000 39.72200000 10.99600000\nC 27.58800000 37.63500000 9.71500000\nN 30.79500000 37.01500000 10.09500000\nC 31.72000000 36.28900000 9.17600000\nC 30.95500000 35.21100000 8.45900000\nO 30.02500000 34.61800000 9.04000000\nC 32.99500000 35.88300000 9.93400000\nC 33.30600000 34.38100000 9.84000000\nC 33.10900000 36.38100000 11.43500000\nC 34.53500000 34.02800000 10.72000000\nN 31.24400000 34.98600000 7.19700000\nC 30.50500000 33.88400000 6.51200000\nC 31.40900000 32.68000000 6.44600000\nO 32.61900000 32.81200000 6.12500000\nC 30.09100000 34.39300000 5.07800000\nO 31.44000000 34.51300000 4.48700000\nC 29.42000000 35.75600000 5.11900000\nN 30.88400000 31.48500000 6.66600000\nC 31.67700000 30.27500000 6.63900000\nC 31.02200000 29.28800000 5.66500000\nO 29.80900000 29.39500000 5.54500000\nC 31.56200000 29.68600000 8.04500000\nC 32.63100000 29.44400000 9.06000000\nC 33.81400000 30.39000000 9.03000000\nC 31.94500000 29.44900000 10.43600000\nN 31.83400000 28.41200000 5.12500000\nC 31.22000000 27.34100000 4.27500000\nC 31.44000000 26.07900000 5.08000000\nO 32.57600000 25.80200000 5.46100000\nC 31.82700000 27.26200000 2.89400000\nC 31.36300000 28.41000000 1.96200000\nC 31.67100000 28.29100000 0.49800000\nO 30.86900000 28.62100000 -0.36600000\nO 32.83500000 27.86100000 0.27800000\nN 30.31000000 25.45800000 5.38400000\nC 30.28800000 24.24500000 6.19300000\nC 29.27900000 23.22700000 5.64100000\nO 28.47800000 23.52200000 4.72500000\nC 29.90300000 24.59000000 7.66500000\nC 30.86200000 25.49600000 8.38900000\nC 28.47600000 25.13500000 7.70500000\nN 29.38000000 22.05700000 6.23200000\nC 28.46800000 20.94000000 5.98000000\nC 27.81900000 20.60900000 7.31600000\nO 28.44900000 20.67400000 8.36000000\nC 29.21300000 19.69700000 5.50600000\nC 29.72800000 19.75500000 4.06000000\nC 28.75400000 20.06100000 2.97800000\nO 27.54600000 19.99200000 2.98500000\nO 29.33600000 20.42300000 1.90400000\nN 26.55900000 20.22000000 7.28800000\nC 25.82900000 19.82500000 8.49400000\nC 26.54100000 18.73200000 9.25100000\nO 26.33300000 18.53600000 10.45700000\nC 24.46900000 19.33200000 7.95200000\nC 24.29900000 20.13400000 6.70400000\nC 25.71400000 20.10800000 6.07300000\nN 27.36100000 17.95900000 8.55900000\nC 28.05400000 16.83500000 9.21000000\nC 29.25800000 17.31800000 9.98400000\nO 29.93000000 16.47700000 10.60600000\nC 28.52300000 15.82000000 8.18200000\nO 28.94600000 16.44500000 6.96700000\nN 29.59900000 18.59900000 9.82800000\nC 30.79600000 19.08300000 10.56600000\nC 30.49100000 19.16200000 12.04000000\nO 29.36700000 19.52300000 12.44100000\nC 31.15500000 20.51500000 10.04800000\nC 31.92300000 20.43600000 8.75500000\nO 32.49300000 19.37400000 8.45600000\nO 31.83800000 21.40200000 7.96800000\nN 31.51000000 18.93600000 12.85200000\nC 31.39800000 19.06400000 14.28600000\nC 31.59300000 20.55300000 14.65500000\nO 32.15900000 21.31100000 13.86100000\nC 32.49200000 18.19300000 14.99500000\nO 33.77800000 18.73900000 14.51600000\nC 32.35200000 16.70000000 14.63000000\nN 31.11300000 20.86300000 15.86000000\nC 31.28800000 22.20100000 16.41700000\nC 32.77600000 22.51900000 16.57700000\nO 33.23300000 23.65900000 16.38400000\nC 30.52000000 22.30000000 17.76400000\nC 29.00600000 22.04300000 17.44200000\nC 30.83200000 23.69900000 18.35800000\nC 28.40700000 22.94800000 16.36600000\nN 33.54800000 21.52600000 16.95000000\nC 35.03100000 21.72200000 17.06900000\nC 35.61500000 22.19000000 15.75900000\nO 36.53200000 23.04600000 15.72400000\nC 35.66700000 20.38300000 17.44700000\nC 37.12800000 20.29300000 17.87200000\nC 37.56100000 18.85100000 18.08200000\nO 37.75800000 18.02400000 17.19500000\nO 37.62800000 18.59900000 19.31300000\nN 35.13900000 21.62400000 14.66200000\nC 35.59000000 21.94500000 13.30200000\nC 35.23800000 23.38200000 12.92000000\nO 36.06600000 24.10900000 12.33300000\nC 35.06400000 20.95700000 12.25500000\nC 35.54100000 21.41800000 10.87100000\nO 36.77200000 21.62300000 10.67600000\nN 34.62800000 21.59500000 9.92000000\nN 34.00700000 23.74500000 13.25000000\nC 33.53300000 25.09700000 12.97800000\nC 34.44100000 26.09900000 13.68400000\nO 34.88300000 27.09000000 13.09300000\nC 32.06000000 25.25700000 13.36400000\nC 31.68400000 26.74900000 13.34200000\nC 31.15200000 24.42100000 12.47700000\nN 34.73400000 25.82200000 14.94900000\nC 35.59600000 26.71500000 15.73600000\nC 36.97500000 26.82600000 15.10700000\nO 37.57900000 27.92600000 15.15900000\nC 35.71500000 26.20300000 17.17200000\nC 34.34300000 26.44500000 17.89800000\nC 34.50900000 26.07700000 19.36000000\nC 33.20600000 26.31100000 20.12200000\nN 33.45500000 25.91000000 21.54600000\nN 37.49900000 25.74300000 14.57100000\nC 38.79400000 25.76100000 13.88000000\nC 38.72800000 26.59100000 12.61100000\nO 39.70400000 27.34600000 12.27700000\nC 39.28500000 24.33600000 13.56600000\nN 37.63300000 26.54300000 11.86700000\nC 37.47100000 27.39100000 10.66800000\nC 37.44100000 28.88200000 11.05200000\nO 38.02000000 29.77200000 10.38200000\nC 36.19300000 27.05800000 9.91100000\nC 36.15300000 25.62000000 9.40900000\nC 34.75800000 25.28000000 8.90000000\nC 34.79300000 24.26400000 7.76700000\nN 34.91400000 24.94400000 6.44100000\nN 36.81100000 29.17000000 12.19200000\nC 36.73100000 30.57000000 12.64500000\nC 38.14800000 30.98100000 13.06900000\nO 38.54400000 32.15000000 12.85600000\nC 35.70800000 30.77600000 13.80600000\nC 34.22800000 30.63000000 13.31900000\nC 35.87400000 32.13800000 14.51200000\nC 33.28400000 30.50400000 14.55200000\nN 38.88300000 30.11000000 13.71300000\nC 40.26900000 30.50800000 14.11500000\nC 41.09200000 30.80800000 12.85100000\nO 41.82800000 31.80800000 12.68100000\nC 40.99600000 29.39900000 14.86500000\nC 42.44500000 29.84800000 15.18200000\nC 43.09000000 28.82800000 16.09500000\nO 42.77000000 27.65500000 15.90600000\nN 43.89800000 29.25200000 17.05000000\nN 41.00100000 29.87800000 11.93100000\nC 41.71800000 30.02200000 10.64300000\nC 41.39900000 31.33800000 9.96700000\nO 42.26000000 32.03600000 9.38100000\nC 41.39800000 28.78000000 9.81000000\nC 42.62600000 28.55700000 8.92800000\nO 43.66600000 28.26200000 9.53900000\nO 42.43000000 28.81200000 7.72800000\nN 40.11700000 31.75000000 9.98800000\nC 39.80800000 32.99400000 9.23300000\nC 39.83700000 34.27100000 9.99500000\nO 40.16400000 35.32300000 9.34500000\nC 38.61500000 32.80100000 8.32000000\nC 37.22000000 32.82200000 8.82700000\nC 36.35100000 33.61300000 7.83800000\nC 36.32200000 32.94400000 6.47700000\nN 35.76800000 33.94500000 5.48900000\nN 39.65500000 34.33500000 11.28500000\nC 39.67600000 35.54700000 12.07200000\nC 40.67500000 35.52700000 13.20000000\nO 40.81400000 36.52800000 13.91100000\nC 38.29000000 35.81400000 12.69800000\nC 37.15600000 35.98500000 11.68800000\nC 37.19200000 37.36100000 11.03300000\nO 37.51900000 38.36000000 11.64500000\nO 36.86100000 37.32000000 9.82200000\nN 41.31700000 34.39300000 13.43200000\nC 42.34500000 34.26900000 14.43100000\nC 41.94900000 34.07600000 15.84200000\nO 42.82900000 34.00000000 16.73900000\nN 40.64200000 33.91600000 16.11200000\nC 40.22600000 33.71600000 17.50900000\nC 40.44900000 32.27800000 17.94500000\nO 39.93600000 31.33600000 17.31500000\nC 38.69300000 34.10600000 17.59500000\nC 38.47100000 35.54600000 17.04500000\nC 38.14600000 33.93200000 19.02700000\nC 36.95800000 35.74600000 16.68000000\nN 41.18900000 32.08500000 19.03100000\nC 41.46100000 30.75100000 19.59400000\nC 40.16800000 30.02600000 19.91800000\nO 39.26400000 30.66200000 20.52100000\nC 42.19500000 31.14200000 20.91300000\nC 42.90400000 32.41400000 20.55300000\nC 41.82200000 33.18800000 19.81300000\nN 40.05900000 28.75800000 19.60700000\nC 38.81700000 28.02000000 19.88900000\nC 38.42100000 28.04800000 21.34100000\nO 37.21300000 28.03600000 21.70400000\nC 39.09000000 26.62900000 19.32500000\nC 40.08200000 26.90400000 18.19800000\nC 41.03500000 27.90900000 18.87900000\nN 39.37400000 28.09000000 22.24000000\nC 39.06300000 28.06300000 23.69500000\nC 38.36500000 29.33500000 24.15900000\nO 37.68400000 29.39000000 25.22100000\nC 40.34000000 27.69200000 24.46800000\nC 40.55900000 28.58500000 25.67500000\nO 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"value": "0.960", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-GUIN-1CRN", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists every non-hydrogen atom of crambin (PDB 1CRN, chains A). Treat each supplied atom as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.50 nm⁻¹?", "scope": "等权点散射体；非实测 SAXS。", "inputs": [ { "name": "1CRN-heavy-atoms.xyz", "format": "xyz", "unit": "angstrom", "text": "327\n1CRN chains A, non-hydrogen ATOM records (main alternate location), angstrom\nN 17.04700000 14.09900000 3.62500000\nC 16.96700000 12.78400000 4.33800000\nC 15.68500000 12.75500000 5.13300000\nO 15.26800000 13.82500000 5.59400000\nC 18.17000000 12.70300000 5.33700000\nO 19.33400000 12.82900000 4.46300000\nC 18.15000000 11.54600000 6.30400000\nN 15.11500000 11.55500000 5.26500000\nC 13.85600000 11.46900000 6.06600000\nC 14.16400000 10.78500000 7.37900000\nO 14.99300000 9.86200000 7.44300000\nC 12.73200000 10.71100000 5.26100000\nO 13.30800000 9.43900000 4.92600000\nC 12.48400000 11.44200000 3.89500000\nN 13.48800000 11.24100000 8.41700000\nC 13.66000000 10.70700000 9.78700000\nC 12.26900000 10.43100000 10.32300000\nO 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7.55200000\nC 10.79000000 15.53500000 10.08500000\nC 12.05900000 14.80300000 10.67100000\nC 9.68400000 15.68600000 11.13800000\nC 12.73300000 15.67600000 11.78100000\nN 11.49000000 15.77300000 7.03800000\nC 12.55200000 15.87700000 6.03600000\nC 13.59000000 16.91700000 6.56000000\nO 13.16800000 18.00600000 6.94500000\nC 11.98700000 16.36000000 4.68100000\nC 10.91400000 15.33800000 4.16300000\nC 13.13100000 16.51700000 3.62900000\nC 10.15100000 16.02400000 2.93800000\nN 14.85600000 16.49300000 6.53600000\nC 15.93000000 17.45400000 6.94100000\nC 16.91300000 17.55000000 5.81900000\nO 17.09700000 16.66000000 4.97000000\nC 16.62200000 16.99500000 8.28500000\nC 17.36000000 15.65100000 8.06700000\nC 15.59200000 16.97400000 9.43400000\nC 18.29800000 15.20600000 9.21900000\nN 17.66400000 18.66900000 5.80600000\nC 18.63500000 18.86100000 4.73800000\nC 19.92500000 18.04200000 4.94900000\nO 20.59300000 17.74200000 3.94500000\nC 18.94500000 20.36400000 4.78300000\nC 18.23800000 20.93700000 5.90800000\nC 17.37100000 19.90000000 6.59600000\nN 20.17200000 17.73000000 6.21700000\nC 21.45200000 16.96900000 6.51300000\nC 21.14300000 15.47800000 6.42700000\nO 20.13800000 15.02300000 5.87800000\nN 22.05500000 14.70100000 7.03200000\nC 22.01900000 13.24200000 7.02000000\nC 21.94400000 12.62800000 8.39600000\nO 21.86900000 11.38700000 8.43500000\nC 23.24600000 12.69700000 6.27500000\nN 21.89400000 13.43500000 9.43600000\nC 21.93600000 12.91100000 10.80900000\nC 20.61500000 13.19100000 11.52100000\nO 20.35700000 14.31700000 11.94800000\nC 23.13100000 13.60100000 11.59300000\nO 24.28400000 13.40100000 10.70900000\nC 23.34000000 12.93500000 12.96200000\nN 19.82700000 12.11000000 11.64200000\nC 18.50400000 12.31200000 12.29800000\nC 18.68400000 12.45100000 13.78400000\nO 19.53300000 11.71800000 14.36200000\nC 17.58200000 11.11700000 11.99600000\nS 17.19900000 10.92900000 10.23700000\nN 17.88000000 13.26600000 14.42600000\nC 17.92400000 13.42100000 15.87700000\nC 17.39200000 12.20600000 16.59400000\nO 16.65200000 11.36800000 16.03300000\nC 17.07600000 14.65800000 16.14500000\nC 16.09800000 14.68900000 14.99700000\nC 16.85900000 14.15000000 13.77900000\nN 17.72800000 12.12400000 17.88400000\nC 17.33400000 10.95600000 18.69100000\nC 15.87500000 10.68800000 18.87100000\nO 15.43400000 9.55000000 19.16600000\nN 15.03600000 11.74700000 18.71500000\nC 13.56400000 11.57300000 18.83600000\nC 12.93600000 11.22700000 17.47000000\nO 11.72000000 11.04000000 17.42800000\nC 12.93300000 12.73700000 19.58000000\nC 13.14000000 14.09400000 18.95800000\nO 14.10900000 14.30300000 18.21200000\nO 12.26700000 14.96300000 19.26500000\nN 13.72500000 11.17400000 16.42500000\nC 13.25700000 10.74500000 15.08100000\nC 14.27500000 9.68700000 14.61200000\nO 14.93000000 9.86200000 13.56800000\nC 13.20000000 11.91400000 14.07100000\nC 12.00000000 12.81900000 14.39900000\nC 12.11900000 13.85300000 15.33200000\nC 10.77500000 12.61700000 13.76200000\nC 11.04500000 14.67500000 15.61000000\nC 9.67600000 13.43300000 14.04800000\nC 9.80200000 14.45600000 14.99600000\nO 8.74000000 15.26500000 15.26900000\nN 14.34200000 8.64000000 15.42200000\nC 15.44500000 7.66700000 15.24600000\nC 15.17100000 6.53300000 14.28000000\nO 16.09300000 5.70500000 14.03900000\nC 15.68000000 7.09900000 16.68200000\nN 13.96600000 6.50200000 13.73900000\nC 13.51200000 5.39500000 12.87800000\nC 13.31100000 5.85300000 11.45500000\nO 13.73300000 6.92900000 11.02600000\nC 12.26600000 4.76900000 13.50100000\nC 12.53800000 4.30400000 14.92200000\nO 11.98200000 4.84900000 15.88600000\nN 13.40700000 3.29800000 15.01500000\nO 12.70300000 4.97300000 10.74600000\n" } ], "options": [ { "label": "A", "value": "0.792", "unit": "" }, { "label": "B", "value": "0.830", "unit": "" }, { "label": "C", "value": "0.925", "unit": "" }, { "label": "D", "value": "0.969", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FRET-1BNA", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1BNA (B-DNA dodecamer (Drew–Dickerson)), copied unchanged. Model a FRET donor as a point at atom C1' of nucleotide Dc1 and an acceptor as a point at atom C1' of nucleotide Dg12. Assume a Förster radius R0 = 3.50 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针；R0 为题设值；不代表真实染料位置。", "inputs": [ { "name": "1BNA-chainA.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 O5' DC A 1 18.935 34.195 25.617 1.00 64.35 O\nATOM 2 C5' DC A 1 19.130 33.921 24.219 1.00 44.69 C\nATOM 3 C4' DC A 1 19.961 32.668 24.100 1.00 31.28 C\nATOM 4 O4' DC A 1 19.360 31.583 24.852 1.00 37.45 O\nATOM 5 C3' DC A 1 20.172 32.122 22.694 1.00 46.72 C\nATOM 6 O3' DC A 1 21.350 31.325 22.681 1.00 48.89 O\nATOM 7 C2' DC A 1 18.948 31.223 22.647 1.00 30.88 C\nATOM 8 C1' DC A 1 19.231 30.482 23.944 1.00 36.58 C\nATOM 9 N1 DC A 1 18.070 29.661 24.380 1.00 40.51 N\nATOM 10 C2 DC A 1 18.224 28.454 25.015 1.00 16.62 C\nATOM 11 O2 DC A 1 19.360 28.014 25.214 1.00 27.75 O\nATOM 12 N3 DC A 1 17.143 27.761 25.377 1.00 20.55 N\nATOM 13 C4 DC A 1 15.917 28.226 25.120 1.00 34.72 C\nATOM 14 N4 DC A 1 14.828 27.477 25.444 1.00 40.31 N\nATOM 15 C5 DC A 1 15.719 29.442 24.471 1.00 30.78 C\nATOM 16 C6 DC A 1 16.843 30.171 24.101 1.00 25.90 C\nATOM 17 P DG A 2 22.409 31.286 21.483 1.00 58.85 P\nATOM 18 OP1 DG A 2 23.536 32.157 21.851 1.00 57.82 O\nATOM 19 OP2 DG A 2 21.822 31.459 20.139 1.00 78.33 O\nATOM 20 O5' DG A 2 22.840 29.751 21.498 1.00 40.36 O\nATOM 21 C5' DG A 2 23.543 29.175 22.594 1.00 47.19 C\nATOM 22 C4' DG A 2 23.494 27.709 22.279 1.00 47.81 C\nATOM 23 O4' DG A 2 22.193 27.252 22.674 1.00 38.76 O\nATOM 24 C3' DG A 2 23.693 27.325 20.807 1.00 28.58 C\nATOM 25 O3' DG A 2 24.723 26.320 20.653 1.00 40.44 O\nATOM 26 C2' DG A 2 22.273 26.885 20.416 1.00 21.14 C\nATOM 27 C1' DG A 2 21.721 26.304 21.716 1.00 33.95 C\nATOM 28 N9 DG A 2 20.237 26.470 21.780 1.00 34.00 N\nATOM 29 C8 DG A 2 19.526 27.584 21.429 1.00 36.47 C\nATOM 30 N7 DG A 2 18.207 27.455 21.636 1.00 32.37 N\nATOM 31 C5 DG A 2 18.083 26.212 22.142 1.00 15.06 C\nATOM 32 C6 DG A 2 16.904 25.525 22.545 1.00 11.88 C\nATOM 33 O6 DG A 2 15.739 25.916 22.518 1.00 21.30 O\nATOM 34 N1 DG A 2 17.197 24.279 23.037 1.00 15.44 N\nATOM 35 C2 DG A 2 18.434 23.717 23.155 1.00 9.63 C\nATOM 36 N2 DG A 2 18.508 22.456 23.668 1.00 16.69 N\nATOM 37 N3 DG A 2 19.537 24.360 22.770 1.00 30.98 N\nATOM 38 C4 DG A 2 19.290 25.594 22.274 1.00 18.56 C\nATOM 39 P DC A 3 25.064 25.621 19.252 1.00 44.67 P\nATOM 40 OP1 DC A 3 26.506 25.316 19.220 1.00 53.89 O\nATOM 41 OP2 DC A 3 24.559 26.412 18.115 1.00 57.79 O\nATOM 42 O5' DC A 3 24.260 24.246 19.327 1.00 35.42 O\nATOM 43 C5' DC A 3 24.584 23.285 20.335 1.00 45.75 C\nATOM 44 C4' DC A 3 23.523 22.233 20.245 1.00 43.02 C\nATOM 45 O4' DC A 3 22.256 22.844 20.453 1.00 36.85 O\nATOM 46 C3' DC A 3 23.424 21.557 18.903 1.00 40.14 C\nATOM 47 O3' DC A 3 24.121 20.309 18.928 1.00 49.62 O\nATOM 48 C2' DC A 3 21.930 21.406 18.661 1.00 53.79 C\nATOM 49 C1' DC A 3 21.278 21.966 19.909 1.00 22.18 C\nATOM 50 N1 DC A 3 20.196 22.889 19.521 1.00 25.44 N\nATOM 51 C2 DC A 3 18.909 22.584 19.816 1.00 19.81 C\nATOM 52 O2 DC A 3 18.685 21.512 20.382 1.00 29.92 O\nATOM 53 N3 DC A 3 17.935 23.447 19.502 1.00 21.59 N\nATOM 54 C4 DC A 3 18.217 24.603 18.897 1.00 14.01 C\nATOM 55 N4 DC A 3 17.221 25.499 18.629 1.00 26.88 N\nATOM 56 C5 DC A 3 19.526 24.945 18.571 1.00 27.59 C\nATOM 57 C6 DC A 3 20.537 24.048 18.899 1.00 27.05 C\nATOM 58 P DG A 4 24.249 19.412 17.617 1.00 44.54 P\nATOM 59 OP1 DG A 4 25.420 18.535 17.765 1.00 61.90 O\nATOM 60 OP2 DG A 4 24.208 20.296 16.440 1.00 37.36 O\nATOM 61 O5' DG A 4 22.931 18.537 17.670 1.00 32.01 O\nATOM 62 C5' DG A 4 22.714 17.625 18.753 1.00 37.89 C\nATOM 63 C4' DG A 4 21.393 16.960 18.505 1.00 53.00 C\nATOM 64 O4' DG A 4 20.353 17.952 18.496 1.00 38.79 O\nATOM 65 C3' DG A 4 21.264 16.229 17.176 1.00 56.72 C\nATOM 66 O3' DG A 4 20.284 15.214 17.238 1.00 64.12 O\nATOM 67 C2' DG A 4 20.793 17.368 16.288 1.00 40.81 C\nATOM 68 C1' DG A 4 19.716 17.901 17.218 1.00 30.52 C\nATOM 69 N9 DG A 4 19.305 19.281 16.869 1.00 28.53 N\nATOM 70 C8 DG A 4 20.017 20.263 16.232 1.00 27.82 C\nATOM 71 N7 DG A 4 19.313 21.394 16.077 1.00 28.01 N\nATOM 72 C5 DG A 4 18.121 21.100 16.635 1.00 23.22 C\nATOM 73 C6 DG A 4 16.952 21.904 16.749 1.00 29.21 C\nATOM 74 O6 DG A 4 16.769 23.057 16.368 1.00 38.58 O\nATOM 75 N1 DG A 4 15.933 21.214 17.352 1.00 27.94 N\nATOM 76 C2 DG A 4 15.972 19.930 17.816 1.00 23.44 C\nATOM 77 N2 DG A 4 14.831 19.416 18.353 1.00 42.64 N\nATOM 78 N3 DG A 4 17.068 19.179 17.717 1.00 21.56 N\nATOM 79 C4 DG A 4 18.084 19.825 17.121 1.00 23.44 C\nATOM 80 P DA A 5 20.356 13.969 16.245 1.00 57.01 P\nATOM 81 OP1 DA A 5 21.116 12.891 16.892 1.00 58.59 O\nATOM 82 OP2 DA A 5 20.837 14.423 14.910 1.00 51.96 O\nATOM 83 O5' DA A 5 18.810 13.581 16.161 1.00 47.12 O\nATOM 84 C5' DA A 5 18.015 13.569 17.362 1.00 47.67 C\nATOM 85 C4' DA A 5 16.672 14.088 16.957 1.00 64.79 C\nATOM 86 O4' DA A 5 16.842 15.447 16.561 1.00 47.60 O\nATOM 87 C3' DA A 5 16.019 13.393 15.764 1.00 51.50 C\nATOM 88 O3' DA A 5 14.762 12.796 16.120 1.00 52.18 O\nATOM 89 C2' DA A 5 15.952 14.498 14.696 1.00 45.00 C\nATOM 90 C1' DA A 5 15.851 15.732 15.569 1.00 26.88 C\nATOM 91 N9 DA A 5 16.391 16.916 14.867 1.00 16.69 N\nATOM 92 C8 DA A 5 17.658 17.103 14.382 1.00 28.14 C\nATOM 93 N7 DA A 5 17.863 18.346 13.913 1.00 34.85 N\nATOM 94 C5 DA A 5 16.673 18.953 14.098 1.00 22.49 C\nATOM 95 C6 DA A 5 16.230 20.279 13.819 1.00 18.12 C\nATOM 96 N6 DA A 5 17.045 21.222 13.268 1.00 29.30 N\nATOM 97 N1 DA A 5 14.966 20.578 14.118 1.00 27.61 N\nATOM 98 C2 DA A 5 14.178 19.652 14.669 1.00 18.53 C\nATOM 99 N3 DA A 5 14.463 18.392 14.984 1.00 29.16 N\nATOM 100 C4 DA A 5 15.750 18.110 14.661 1.00 15.08 C\nATOM 101 P DA A 6 13.866 12.006 15.063 1.00 43.68 P\nATOM 102 OP1 DA A 6 13.028 11.039 15.800 1.00 42.55 O\nATOM 103 OP2 DA A 6 14.715 11.499 13.968 1.00 54.20 O\nATOM 104 O5' DA A 6 12.879 13.111 14.480 1.00 28.20 O\nATOM 105 C5' DA A 6 11.802 13.597 15.290 1.00 42.29 C\nATOM 106 C4' DA A 6 11.111 14.603 14.435 1.00 33.23 C\nATOM 107 O4' DA A 6 12.152 15.460 13.962 1.00 41.48 O\nATOM 108 C3' DA A 6 10.417 14.070 13.187 1.00 18.16 C\nATOM 109 O3' DA A 6 9.007 14.369 13.181 1.00 30.42 O\nATOM 110 C2' DA A 6 11.240 14.692 12.061 1.00 52.97 C\nATOM 111 C1' DA A 6 11.699 15.974 12.719 1.00 38.93 C\nATOM 112 N9 DA A 6 12.918 16.526 12.078 1.00 19.06 N\nATOM 113 C8 DA A 6 14.115 15.899 11.868 1.00 17.83 C\nATOM 114 N7 DA A 6 15.049 16.714 11.356 1.00 29.55 N\nATOM 115 C5 DA A 6 14.416 17.901 11.246 1.00 19.88 C\nATOM 116 C6 DA A 6 14.873 19.187 10.815 1.00 17.26 C\nATOM 117 N6 DA A 6 16.161 19.418 10.427 1.00 19.85 N\nATOM 118 N1 DA A 6 13.999 20.191 10.852 1.00 17.93 N\nATOM 119 C2 DA A 6 12.753 19.962 11.272 1.00 23.00 C\nATOM 120 N3 DA A 6 12.210 18.824 11.698 1.00 21.37 N\nATOM 121 C4 DA A 6 13.116 17.823 11.657 1.00 15.93 C\nATOM 122 P DT A 7 8.081 14.050 11.915 1.00 40.72 P\nATOM 123 OP1 DT A 7 6.668 13.960 12.342 1.00 46.75 O\nATOM 124 OP2 DT A 7 8.600 12.894 11.137 1.00 42.53 O\nATOM 125 O5' DT A 7 8.239 15.387 11.076 1.00 35.21 O\nATOM 126 C5' DT A 7 7.907 16.635 11.686 1.00 34.88 C\nATOM 127 C4' DT A 7 8.162 17.628 10.598 1.00 31.45 C\nATOM 128 O4' DT A 7 9.543 17.580 10.279 1.00 46.82 O\nATOM 129 C3' DT A 7 7.461 17.284 9.296 1.00 23.76 C\nATOM 130 O3' DT A 7 6.251 18.034 9.162 1.00 44.27 O\nATOM 131 C2' DT A 7 8.532 17.527 8.223 1.00 26.30 C\nATOM 132 C1' DT A 7 9.644 18.209 9.019 1.00 28.96 C\nATOM 133 N1 DT A 7 11.021 17.903 8.565 1.00 20.47 N\nATOM 134 C2 DT A 7 11.822 18.923 8.176 1.00 28.01 C\nATOM 135 O2 DT A 7 11.383 20.077 8.143 1.00 40.01 O\nATOM 136 N3 DT A 7 13.119 18.641 7.852 1.00 27.94 N\nATOM 137 C4 DT A 7 13.633 17.372 7.882 1.00 15.14 C\nATOM 138 O4 DT A 7 14.830 17.222 7.619 1.00 32.54 O\nATOM 139 C5 DT A 7 12.781 16.325 8.235 1.00 10.83 C\nATOM 140 C7 DT A 7 13.269 14.902 8.236 1.00 36.33 C\nATOM 141 C6 DT A 7 11.465 16.616 8.594 1.00 12.19 C\nATOM 142 P DT A 8 5.384 17.990 7.824 1.00 49.10 P\nATOM 143 OP1 DT A 8 4.025 18.444 8.180 1.00 41.11 O\nATOM 144 OP2 DT A 8 5.458 16.668 7.160 1.00 39.21 O\nATOM 145 O5' DT A 8 6.086 19.118 6.927 1.00 48.80 O\nATOM 146 C5' DT A 8 6.146 20.478 7.418 1.00 34.73 C\nATOM 147 C4' DT A 8 6.995 21.229 6.438 1.00 28.73 C\nATOM 148 O4' DT A 8 8.188 20.458 6.284 1.00 39.07 O\nATOM 149 C3' DT A 8 6.418 21.332 5.029 1.00 37.88 C\nATOM 150 O3' DT A 8 5.967 22.667 4.696 1.00 52.04 O\nATOM 151 C2' DT A 8 7.513 20.718 4.139 1.00 32.80 C\nATOM 152 C1' DT A 8 8.736 20.855 5.034 1.00 36.58 C\nATOM 153 N1 DT A 8 9.823 19.876 4.759 1.00 24.57 N\nATOM 154 C2 DT A 8 11.086 20.316 4.494 1.00 19.41 C\nATOM 155 O2 DT A 8 11.324 21.516 4.389 1.00 32.74 O\nATOM 156 N3 DT A 8 12.094 19.403 4.412 1.00 25.12 N\nATOM 157 C4 DT A 8 11.876 18.060 4.551 1.00 31.35 C\nATOM 158 O4 DT A 8 12.858 17.317 4.503 1.00 28.53 O\nATOM 159 C5 DT A 8 10.569 17.611 4.765 1.00 22.80 C\nATOM 160 C7 DT A 8 10.261 16.140 4.896 1.00 24.98 C\nATOM 161 C6 DT A 8 9.545 18.548 4.904 1.00 20.28 C\nATOM 162 P DC A 9 5.531 23.071 3.209 1.00 48.97 P\nATOM 163 OP1 DC A 9 4.648 24.244 3.269 1.00 62.33 O\nATOM 164 OP2 DC A 9 5.010 21.905 2.470 1.00 51.53 O\nATOM 165 O5' DC A 9 6.926 23.547 2.611 1.00 43.99 O\nATOM 166 C5' DC A 9 7.636 24.627 3.249 1.00 50.86 C\nATOM 167 C4' DC A 9 8.897 24.853 2.457 1.00 46.66 C\nATOM 168 O4' DC A 9 9.638 23.627 2.448 1.00 42.69 O\nATOM 169 C3' DC A 9 8.717 25.240 0.998 1.00 56.96 C\nATOM 170 O3' DC A 9 9.470 26.414 0.667 1.00 63.54 O\nATOM 171 C2' DC A 9 9.126 23.965 0.253 1.00 50.41 C\nATOM 172 C1' DC A 9 10.241 23.483 1.157 1.00 41.08 C\nATOM 173 N1 DC A 9 10.524 22.022 1.015 1.00 37.23 N\nATOM 174 C2 DC A 9 11.814 21.603 0.840 1.00 40.54 C\nATOM 175 O2 DC A 9 12.691 22.447 0.670 1.00 43.89 O\nATOM 176 N3 DC A 9 12.106 20.297 0.873 1.00 32.57 N\nATOM 177 C4 DC A 9 11.141 19.395 1.046 1.00 24.65 C\nATOM 178 N4 DC A 9 11.461 18.075 1.089 1.00 27.84 N\nATOM 179 C5 DC A 9 9.803 19.775 1.177 1.00 17.61 C\nATOM 180 C6 DC A 9 9.499 21.133 1.167 1.00 30.63 C\nATOM 181 P DG A 10 9.055 27.333 -0.581 1.00 65.48 P\nATOM 182 OP1 DG A 10 9.496 28.717 -0.258 1.00 59.09 O\nATOM 183 OP2 DG A 10 7.632 27.106 -0.947 1.00 45.71 O\nATOM 184 O5' DG A 10 9.954 26.765 -1.771 1.00 70.30 O\nATOM 185 C5' DG A 10 11.382 26.940 -1.720 1.00 71.73 C\nATOM 186 C4' DG A 10 11.972 26.090 -2.802 1.00 58.69 C\nATOM 187 O4' DG A 10 11.802 24.724 -2.404 1.00 41.03 O\nATOM 188 C3' DG A 10 11.327 26.178 -4.188 1.00 45.61 C\nATOM 189 O3' DG A 10 12.311 26.096 -5.214 1.00 52.70 O\nATOM 190 C2' DG A 10 10.414 24.962 -4.186 1.00 36.02 C\nATOM 191 C1' DG A 10 11.429 24.028 -3.587 1.00 50.90 C\nATOM 192 N9 DG A 10 10.890 22.713 -3.200 1.00 45.86 N\nATOM 193 C8 DG A 10 9.616 22.315 -2.910 1.00 44.49 C\nATOM 194 N7 DG A 10 9.541 21.009 -2.613 1.00 39.96 N\nATOM 195 C5 DG A 10 10.818 20.588 -2.718 1.00 38.99 C\nATOM 196 C6 DG A 10 11.376 19.292 -2.511 1.00 35.78 C\nATOM 197 O6 DG A 10 10.813 18.252 -2.179 1.00 34.90 O\nATOM 198 N1 DG A 10 12.729 19.299 -2.720 1.00 23.54 N\nATOM 199 C2 DG A 10 13.498 20.365 -3.082 1.00 8.73 C\nATOM 200 N2 DG A 10 14.834 20.169 -3.237 1.00 23.15 N\nATOM 201 N3 DG A 10 12.982 21.573 -3.267 1.00 24.68 N\nATOM 202 C4 DG A 10 11.656 21.601 -3.061 1.00 31.53 C\nATOM 203 P DC A 11 12.763 27.421 -5.980 1.00 60.62 P\nATOM 204 OP1 DC A 11 12.796 28.572 -5.049 1.00 63.74 O\nATOM 205 OP2 DC A 11 11.886 27.542 -7.164 1.00 52.44 O\nATOM 206 O5' DC A 11 14.272 27.086 -6.366 1.00 57.57 O\nATOM 207 C5' DC A 11 15.275 27.108 -5.318 1.00 54.70 C\nATOM 208 C4' DC A 11 16.222 25.946 -5.510 1.00 72.51 C\nATOM 209 O4' DC A 11 15.443 24.754 -5.397 1.00 47.18 O\nATOM 210 C3' DC A 11 16.942 25.827 -6.848 1.00 29.82 C\nATOM 211 O3' DC A 11 18.340 25.511 -6.701 1.00 43.53 O\nATOM 212 C2' DC A 11 16.118 24.767 -7.578 1.00 51.34 C\nATOM 213 C1' DC A 11 15.856 23.836 -6.414 1.00 30.07 C\nATOM 214 N1 DC A 11 14.672 22.975 -6.637 1.00 23.25 N\nATOM 215 C2 DC A 11 14.802 21.628 -6.529 1.00 20.38 C\nATOM 216 O2 DC A 11 15.924 21.178 -6.314 1.00 38.77 O\nATOM 217 N3 DC A 11 13.723 20.842 -6.627 1.00 15.92 N\nATOM 218 C4 DC A 11 12.515 21.373 -6.836 1.00 15.82 C\nATOM 219 N4 DC A 11 11.410 20.574 -6.872 1.00 28.04 N\nATOM 220 C5 DC A 11 12.348 22.744 -6.978 1.00 26.17 C\nATOM 221 C6 DC A 11 13.470 23.558 -6.869 1.00 35.50 C\nATOM 222 P DG A 12 19.331 25.774 -7.925 1.00 55.98 P\nATOM 223 OP1 DG A 12 20.704 25.976 -7.408 1.00 45.83 O\nATOM 224 OP2 DG A 12 18.763 26.851 -8.758 1.00 44.26 O\nATOM 225 O5' DG A 12 19.302 24.412 -8.763 1.00 62.63 O\nATOM 226 C5' DG A 12 20.109 23.284 -8.359 1.00 69.50 C\nATOM 227 C4' DG A 12 19.748 22.167 -9.299 1.00 39.92 C\nATOM 228 O4' DG A 12 18.350 21.969 -9.139 1.00 32.00 O\nATOM 229 C3' DG A 12 19.921 22.404 -10.815 1.00 50.39 C\nATOM 230 O3' DG A 12 20.985 21.635 -11.401 1.00 64.13 O\nATOM 231 C2' DG A 12 18.535 22.062 -11.381 1.00 36.18 C\nATOM 232 C1' DG A 12 17.965 21.200 -10.269 1.00 24.79 C\nATOM 233 N9 DG A 12 16.493 21.220 -10.265 1.00 28.44 N\nATOM 234 C8 DG A 12 15.663 22.289 -10.478 1.00 31.85 C\nATOM 235 N7 DG A 12 14.368 21.958 -10.390 1.00 38.26 N\nATOM 236 C5 DG A 12 14.388 20.640 -10.102 1.00 28.99 C\nATOM 237 C6 DG A 12 13.301 19.742 -9.856 1.00 42.63 C\nATOM 238 O6 DG A 12 12.091 19.967 -9.857 1.00 49.17 O\nATOM 239 N1 DG A 12 13.750 18.466 -9.625 1.00 40.15 N\nATOM 240 C2 DG A 12 15.042 18.043 -9.605 1.00 33.42 C\nATOM 241 N2 DG A 12 15.259 16.717 -9.406 1.00 40.53 N\nATOM 242 N3 DG A 12 16.061 18.885 -9.792 1.00 37.34 N\nATOM 243 C4 DG A 12 15.660 20.156 -10.027 1.00 31.14 C\nEND\n" } ], "options": [ { "label": "A", "value": "0.063", "unit": "" }, { "label": "B", "value": "0.480", "unit": "" }, { "label": "C", "value": "0.520", "unit": "" }, { "label": "D", "value": "0.693", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-BNP002-1UBQ", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ lists the 76 Cα atoms of ubiquitin (PDB 1UBQ, chain A), one point per residue (angstrom). Compute the equal-weight radius of gyration of all supplied sites: Rg = sqrt(sum_i ||ri-centroid||^2 / N). Do not use mass weights. Choose the correct value (angstrom, four decimals).", "scope": "PDB 1UBQ 链 A 的全部 Cα 位点（76 个，等权点）；坐标单位 Å；只计算该文件的点集，不做全原子或溶液构象推断。", "inputs": [ { "name": "BNP002-S0006.xyz", "format": "xyz", "unit": "angstrom", "text": "76\nCoordinates in angstrom; atoms numbered from 1.\nC 26.266 25.413 2.842\nC 26.850 29.021 3.898\nC 26.235 30.058 7.497\nC 26.772 33.436 9.197\nC 28.605 33.965 12.503\nC 27.691 37.315 14.143\nC 30.225 38.643 16.662\nC 29.607 41.180 19.467\nC 31.422 43.940 17.553\nC 28.978 43.960 14.678\nC 31.191 42.012 12.331\nC 29.542 39.020 10.653\nC 31.720 36.289 9.176\nC 30.505 33.884 6.512\nC 31.677 30.275 6.639\nC 31.220 27.341 4.275\nC 30.288 24.245 6.193\nC 28.468 20.940 5.980\nC 25.829 19.825 8.494\nC 28.054 16.835 9.210\nC 30.796 19.083 10.566\nC 31.398 19.064 14.286\nC 31.288 22.201 16.417\nC 35.031 21.722 17.069\nC 35.590 21.945 13.302\nC 33.533 25.097 12.978\nC 35.596 26.715 15.736\nC 38.794 25.761 13.880\nC 37.471 27.391 10.668\nC 36.731 30.570 12.645\nC 40.269 30.508 14.115\nC 41.718 30.022 10.643\nC 39.808 32.994 9.233\nC 39.676 35.547 12.072\nC 42.345 34.269 14.431\nC 40.226 33.716 17.509\nC 41.461 30.751 19.594\nC 38.817 28.020 19.889\nC 39.063 28.063 23.695\nC 37.738 31.637 23.712\nC 34.738 30.875 21.473\nC 31.200 30.329 22.780\nC 28.762 29.573 19.906\nC 25.034 30.170 20.401\nC 22.126 29.062 18.183\nC 18.443 29.143 19.083\nC 19.399 29.894 22.655\nC 21.550 26.796 23.133\nC 25.349 26.872 23.643\nC 26.826 24.521 21.012\nC 29.015 21.657 22.288\nC 32.262 20.670 20.514\nC 31.568 16.962 19.825\nC 28.108 17.439 18.276\nC 27.574 18.192 14.563\nC 25.594 21.109 13.072\nC 22.924 18.583 12.025\nC 22.418 17.638 15.693\nC 21.079 21.149 16.251\nC 19.065 21.352 12.999\nC 21.184 24.263 11.690\nC 20.081 24.773 8.033\nC 21.656 26.847 5.240\nC 21.907 30.563 5.881\nC 21.419 30.253 9.620\nC 23.212 32.762 11.891\nC 25.149 31.609 14.980\nC 26.179 34.127 17.650\nC 29.801 34.145 18.829\nC 30.479 35.369 22.374\nC 34.145 35.472 23.481\nC 35.161 34.174 26.896\nC 38.668 35.502 27.680\nC 40.873 33.802 30.253\nC 41.845 36.550 32.686\nC 40.373 39.813 33.944\n" } ], "options": [ { "label": "A", "value": "11.0116", "unit": "angstrom" }, { "label": "B", "value": "11.4929", "unit": "angstrom" }, { "label": "C", "value": "11.5693", "unit": "angstrom" }, { "label": "D", "value": "23.5565", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-BNP002-1CRN", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ lists the 46 Cα atoms of crambin (PDB 1CRN, chain A), one point per residue (angstrom). Compute the equal-weight radius of gyration of all supplied sites: Rg = sqrt(sum_i ||ri-centroid||^2 / N). Do not use mass weights. Choose the correct value (angstrom, four decimals).", "scope": "PDB 1CRN 链 A 的全部 Cα 位点（46 个，等权点）；坐标单位 Å；只计算该文件的点集，不做全原子或溶液构象推断。", "inputs": [ { "name": "BNP002-S0007.xyz", "format": "xyz", "unit": "angstrom", "text": "46\nCoordinates in angstrom; atoms numbered from 1.\nC 16.967 12.784 4.338\nC 13.856 11.469 6.066\nC 13.660 10.707 9.787\nC 10.646 8.991 11.408\nC 9.448 9.034 15.012\nC 8.673 5.314 15.279\nC 8.912 2.083 13.258\nC 5.145 2.209 12.453\nC 5.598 5.767 11.082\nC 8.496 4.609 8.837\nC 6.500 1.584 7.565\nC 3.545 3.935 6.751\nC 5.929 6.358 5.055\nC 7.331 3.607 2.791\nC 3.782 2.599 1.742\nC 2.890 6.285 1.126\nC 5.895 6.489 -1.213\nC 4.933 3.431 -3.326\nC 2.792 5.376 -5.797\nC 5.366 8.191 -6.018\nC 3.767 10.609 -3.513\nC 6.143 13.513 -2.696\nC 8.114 13.103 0.500\nC 6.614 16.317 1.913\nC 3.074 14.894 1.756\nC 4.180 11.549 3.187\nC 5.879 13.502 6.026\nC 2.691 15.221 7.194\nC 0.715 12.045 6.657\nC 2.986 9.994 8.950\nC 4.769 12.336 11.360\nC 8.140 11.694 9.635\nC 10.280 14.760 8.823\nC 12.552 15.877 6.036\nC 15.930 17.454 6.941\nC 18.635 18.861 4.738\nC 21.452 16.969 6.513\nC 22.019 13.242 7.020\nC 21.936 12.911 10.809\nC 18.504 12.312 12.298\nC 17.924 13.421 15.877\nC 17.334 10.956 18.691\nC 13.564 11.573 18.836\nC 13.257 10.745 15.081\nC 15.445 7.667 15.246\nC 13.512 5.395 12.878\n" } ], "options": [ { "label": "A", "value": "9.6755", "unit": "angstrom" }, { "label": "B", "value": "9.7824", "unit": "angstrom" }, { "label": "C", "value": "13.8344", "unit": "angstrom" }, { "label": "D", "value": "15.2732", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FC-BNP001-1CRN", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ lists the 46 Cα atoms of crambin (PDB 1CRN, chain A), one point per residue (angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "PDB 1CRN 链 A 的全部 Cα 位点（46 个，等权点）；坐标单位 Å；只计算该文件的点集，不做全原子或溶液构象推断。", "inputs": [ { "name": "BNP001-S0007.xyz", "format": "xyz", "unit": "angstrom", "text": "46\nCoordinates in angstrom; atoms numbered from 1.\nC 16.967 12.784 4.338\nC 13.856 11.469 6.066\nC 13.660 10.707 9.787\nC 10.646 8.991 11.408\nC 9.448 9.034 15.012\nC 8.673 5.314 15.279\nC 8.912 2.083 13.258\nC 5.145 2.209 12.453\nC 5.598 5.767 11.082\nC 8.496 4.609 8.837\nC 6.500 1.584 7.565\nC 3.545 3.935 6.751\nC 5.929 6.358 5.055\nC 7.331 3.607 2.791\nC 3.782 2.599 1.742\nC 2.890 6.285 1.126\nC 5.895 6.489 -1.213\nC 4.933 3.431 -3.326\nC 2.792 5.376 -5.797\nC 5.366 8.191 -6.018\nC 3.767 10.609 -3.513\nC 6.143 13.513 -2.696\nC 8.114 13.103 0.500\nC 6.614 16.317 1.913\nC 3.074 14.894 1.756\nC 4.180 11.549 3.187\nC 5.879 13.502 6.026\nC 2.691 15.221 7.194\nC 0.715 12.045 6.657\nC 2.986 9.994 8.950\nC 4.769 12.336 11.360\nC 8.140 11.694 9.635\nC 10.280 14.760 8.823\nC 12.552 15.877 6.036\nC 15.930 17.454 6.941\nC 18.635 18.861 4.738\nC 21.452 16.969 6.513\nC 22.019 13.242 7.020\nC 21.936 12.911 10.809\nC 18.504 12.312 12.298\nC 17.924 13.421 15.877\nC 17.334 10.956 18.691\nC 13.564 11.573 18.836\nC 13.257 10.745 15.081\nC 15.445 7.667 15.246\nC 13.512 5.395 12.878\n" } ], "options": [ { "label": "A", "value": "9.6755", "unit": "angstrom" }, { "label": "B", "value": "29.0219", "unit": "angstrom" }, { "label": "C", "value": "32.4219", "unit": "angstrom" }, { "label": "D", "value": "37.0145", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-HBG-TWO-OO", "family": "hbond_geometry", "ability": "perception", "question": "The supplied XYZ is conformer TWO of 3-hydroxy-2-butenamide (enol form, hydroxyl toward the amide carbonyl), a computed structure from Altun, Bleda & Trindle (2021) (14 atoms, angstrom). In this conformer, O6, the hydroxyl oxygen (OH), is covalently bonded to H5, and O14, the carbonyl oxygen (C=O), is the candidate hydrogen-bond acceptor (rows 6, 5 and 14, counted from 1 after the two XYZ header lines). What is the donor–acceptor distance O6···O14?", "scope": "论文 SI 中的单一计算构象（坐标原样）；只测几何量，不据此判断氢键强弱或能量。", "inputs": [ { "name": "HBP002-S0005.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC 1.1679 -0.0705 0.0003\nC -0.0054 -0.7575 -0.0073\nC -1.2628 -0.0311 -0.0040\nH 0.0109 -1.8351 -0.0197\nH 0.2587 1.5453 0.0028\nO 1.2197 1.2584 0.0073\nC 2.5078 -0.7195 0.0012\nH 3.0645 -0.4049 0.8827\nH 3.0700 -0.3954 -0.8734\nH 2.4225 -1.8019 -0.0050\nN -2.4053 -0.7683 -0.0315\nH -2.3779 -1.7539 0.1480\nH -3.2714 -0.2776 0.1026\nO -1.3180 1.2134 -0.0022\n" } ], "options": [ { "label": "A", "value": "1.611", "unit": "angstrom" }, { "label": "B", "value": "2.538", "unit": "angstrom" }, { "label": "C", "value": "2.614", "unit": "angstrom" }, { "label": "D", "value": "4.153", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-HBG-FIVE-HN", "family": "hbond_geometry", "ability": "perception", "question": "The supplied XYZ is conformer FIVE of 3-hydroxy-2-butenamide, a computed structure from Altun, Bleda & Trindle (2021) (14 atoms, angstrom). In this conformer, O5, the hydroxyl oxygen (OH), is covalently bonded to H4, and N11, the amide NH2 nitrogen, is the candidate hydrogen-bond acceptor (rows 5, 4 and 11, counted from 1 after the two XYZ header lines). What is the hydrogen–acceptor distance H4···N11?", "scope": "论文 SI 中的单一计算构象（坐标原样）；只测几何量，不据此判断氢键强弱或能量。", "inputs": [ { "name": "HBI002-S0008.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC 1.1439 -0.0462 -0.0029\nC 0.0228 -0.7783 0.1943\nH 0.1266 -1.8386 0.3559\nH 0.2435 1.5542 -0.4421\nO 1.1690 1.2652 -0.3243\nC 2.5174 -0.6156 0.0806\nH 3.1008 -0.0582 0.8123\nH 3.0162 -0.5119 -0.8820\nH 2.4905 -1.6631 0.3629\nO -2.2874 -0.9775 -0.3051\nN -1.5009 1.1067 0.2421\nH -2.4756 1.3703 0.1846\nH -1.0735 1.4338 1.0988\nC -1.3467 -0.2825 0.0363\n" } ], "options": [ { "label": "A", "value": "1.757", "unit": "angstrom" }, { "label": "B", "value": "1.926", "unit": "angstrom" }, { "label": "C", "value": "2.734", "unit": "angstrom" }, { "label": "D", "value": "3.582", "unit": "angstrom" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-HBG-FOUR-ANG", "family": "hbond_geometry", "ability": "perception", "question": "The supplied XYZ is conformer FOUR of 3-hydroxy-2-butenamide, a computed structure from Altun, Bleda & Trindle (2021) (14 atoms, angstrom). In this conformer, N3, the amide NH2 nitrogen, is covalently bonded to H5, and O13, the hydroxyl oxygen (OH), is the candidate hydrogen-bond acceptor (rows 3, 5 and 13, counted from 1 after the two XYZ header lines). What is the N3–H5···O13 angle at the hydrogen H5?", "scope": "论文 SI 中的单一计算构象（坐标原样）；只测几何量，不据此判断氢键强弱或能量。", "inputs": [ { "name": "HBI002-S0007.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC 1.4076 -0.2178 -0.0026\nO 2.3605 -0.9897 0.0260\nN 1.5654 1.1340 -0.0441\nH 2.5019 1.4832 0.0480\nH 0.7797 1.7510 0.0378\nC 0.0240 -0.7420 -0.0146\nH -0.0283 -1.8188 -0.0256\nC -1.1416 -0.0757 -0.0004\nC -2.4764 -0.7417 -0.0052\nH -3.0446 -0.4620 0.8838\nH -3.0503 -0.4363 -0.8819\nH -2.3703 -1.8215 -0.0212\nO -1.1769 1.2961 0.0203\nH -2.0963 1.5786 0.0346\n" } ], "options": [ { "label": "A", "value": "16.6", "unit": "degree" }, { "label": "B", "value": "34.9", "unit": "degree" }, { "label": "C", "value": "128.6", "unit": "degree" }, { "label": "D", "value": "149.8", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-HBC-SET1", "family": "hbond_criteria", "ability": "inference", "question": "Four computed conformers of 3-hydroxy-2-butenamide (enol tautomers and rotamers) from Altun, Bleda & Trindle (2021) are supplied. Attached: conformer TWO = conformer_TWO.xyz, conformer THREE = conformer_THREE.xyz, conformer FOUR = conformer_FOUR.xyz, conformer FIVE = conformer_FIVE.xyz (atoms are numbered by XYZ row, counted from 1 after the two header lines; numbering differs between conformers). Use these geometric criteria for an intramolecular hydrogen bond D–H···A: H···A distance ≤ 2.2 Å and D–H···A angle ≥ 130° (vertex at H). These are task criteria, not a universal definition. Which of the four candidate contacts meets both criteria?", "scope": "论文 SI 中的计算构象（坐标原样）；几何判据为题设操作定义，不据此判断氢键能量或光谱位移。", "inputs": [ { "name": "conformer_TWO.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC 1.1679 -0.0705 0.0003\nC -0.0054 -0.7575 -0.0073\nC -1.2628 -0.0311 -0.0040\nH 0.0109 -1.8351 -0.0197\nH 0.2587 1.5453 0.0028\nO 1.2197 1.2584 0.0073\nC 2.5078 -0.7195 0.0012\nH 3.0645 -0.4049 0.8827\nH 3.0700 -0.3954 -0.8734\nH 2.4225 -1.8019 -0.0050\nN -2.4053 -0.7683 -0.0315\nH -2.3779 -1.7539 0.1480\nH -3.2714 -0.2776 0.1026\nO -1.3180 1.2134 -0.0022\n" }, { "name": "conformer_THREE.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC -1.3359 0.0434 -0.0285\nH -0.0391 -1.7351 -0.1183\nC 1.1689 -0.0649 0.0023\nC -0.0391 -0.6578 -0.0510\nO 1.2971 1.2792 0.0882\nO -1.4834 1.2539 -0.0865\nN -2.4169 -0.8174 0.0136\nH -3.2967 -0.3752 0.2206\nH -2.2852 -1.7402 0.3865\nC 2.4479 -0.8375 -0.0261\nH 3.0513 -0.5323 -0.8826\nH 2.2643 -1.9049 -0.0955\nH 3.0267 -0.6418 0.8782\nH 2.2367 1.4872 0.1216\n" }, { "name": "conformer_FOUR.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC 1.4076 -0.2178 -0.0026\nO 2.3605 -0.9897 0.0260\nN 1.5654 1.1340 -0.0441\nH 2.5019 1.4832 0.0480\nH 0.7797 1.7510 0.0378\nC 0.0240 -0.7420 -0.0146\nH -0.0283 -1.8188 -0.0256\nC -1.1416 -0.0757 -0.0004\nC -2.4764 -0.7417 -0.0052\nH -3.0446 -0.4620 0.8838\nH -3.0503 -0.4363 -0.8819\nH -2.3703 -1.8215 -0.0212\nO -1.1769 1.2961 0.0203\nH -2.0963 1.5786 0.0346\n" }, { "name": "conformer_FIVE.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC 1.1439 -0.0462 -0.0029\nC 0.0228 -0.7783 0.1943\nH 0.1266 -1.8386 0.3559\nH 0.2435 1.5542 -0.4421\nO 1.1690 1.2652 -0.3243\nC 2.5174 -0.6156 0.0806\nH 3.1008 -0.0582 0.8123\nH 3.0162 -0.5119 -0.8820\nH 2.4905 -1.6631 0.3629\nO -2.2874 -0.9775 -0.3051\nN -1.5009 1.1067 0.2421\nH -2.4756 1.3703 0.1846\nH -1.0735 1.4338 1.0988\nC -1.3467 -0.2825 0.0363\n" } ], "options": [ { "label": "A", "value": "O6–H5···O14 in conformer TWO" }, { "label": "B", "value": "N11–H13···O14 in conformer TWO" }, { "label": "C", "value": "N11–H13···O5 in conformer FIVE" }, { "label": "D", "value": "O5–H14···O6 in conformer THREE" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-HBC-SET2", "family": "hbond_criteria", "ability": "inference", "question": "Four computed conformers of 3-hydroxy-2-butenamide (enol tautomers and rotamers) from Altun, Bleda & Trindle (2021) are supplied. Attached: conformer TWO = conformer_TWO.xyz, conformer THREE = conformer_THREE.xyz, conformer FOUR = conformer_FOUR.xyz, conformer FIVE = conformer_FIVE.xyz (atoms are numbered by XYZ row, counted from 1 after the two header lines; numbering differs between conformers). Use these geometric criteria for an intramolecular hydrogen bond D–H···A: H···A distance ≤ 2.2 Å and D–H···A angle ≥ 130° (vertex at H). These are task criteria, not a universal definition. Which of the four candidate contacts meets both criteria?", "scope": "论文 SI 中的计算构象（坐标原样）；几何判据为题设操作定义，不据此判断氢键能量或光谱位移。", "inputs": [ { "name": "conformer_TWO.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC 1.1679 -0.0705 0.0003\nC -0.0054 -0.7575 -0.0073\nC -1.2628 -0.0311 -0.0040\nH 0.0109 -1.8351 -0.0197\nH 0.2587 1.5453 0.0028\nO 1.2197 1.2584 0.0073\nC 2.5078 -0.7195 0.0012\nH 3.0645 -0.4049 0.8827\nH 3.0700 -0.3954 -0.8734\nH 2.4225 -1.8019 -0.0050\nN -2.4053 -0.7683 -0.0315\nH -2.3779 -1.7539 0.1480\nH -3.2714 -0.2776 0.1026\nO -1.3180 1.2134 -0.0022\n" }, { "name": "conformer_THREE.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC -1.3359 0.0434 -0.0285\nH -0.0391 -1.7351 -0.1183\nC 1.1689 -0.0649 0.0023\nC -0.0391 -0.6578 -0.0510\nO 1.2971 1.2792 0.0882\nO -1.4834 1.2539 -0.0865\nN -2.4169 -0.8174 0.0136\nH -3.2967 -0.3752 0.2206\nH -2.2852 -1.7402 0.3865\nC 2.4479 -0.8375 -0.0261\nH 3.0513 -0.5323 -0.8826\nH 2.2643 -1.9049 -0.0955\nH 3.0267 -0.6418 0.8782\nH 2.2367 1.4872 0.1216\n" }, { "name": "conformer_FOUR.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC 1.4076 -0.2178 -0.0026\nO 2.3605 -0.9897 0.0260\nN 1.5654 1.1340 -0.0441\nH 2.5019 1.4832 0.0480\nH 0.7797 1.7510 0.0378\nC 0.0240 -0.7420 -0.0146\nH -0.0283 -1.8188 -0.0256\nC -1.1416 -0.0757 -0.0004\nC -2.4764 -0.7417 -0.0052\nH -3.0446 -0.4620 0.8838\nH -3.0503 -0.4363 -0.8819\nH -2.3703 -1.8215 -0.0212\nO -1.1769 1.2961 0.0203\nH -2.0963 1.5786 0.0346\n" }, { "name": "conformer_FIVE.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC 1.1439 -0.0462 -0.0029\nC 0.0228 -0.7783 0.1943\nH 0.1266 -1.8386 0.3559\nH 0.2435 1.5542 -0.4421\nO 1.1690 1.2652 -0.3243\nC 2.5174 -0.6156 0.0806\nH 3.1008 -0.0582 0.8123\nH 3.0162 -0.5119 -0.8820\nH 2.4905 -1.6631 0.3629\nO -2.2874 -0.9775 -0.3051\nN -1.5009 1.1067 0.2421\nH -2.4756 1.3703 0.1846\nH -1.0735 1.4338 1.0988\nC -1.3467 -0.2825 0.0363\n" } ], "options": [ { "label": "A", "value": "O13–H14···N3 in conformer FOUR" }, { "label": "B", "value": "O5–H4···N11 in conformer FIVE" }, { "label": "C", "value": "N3–H4···O13 in conformer FOUR" }, { "label": "D", "value": "N7–H8···O6 in conformer THREE" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FP-QM7X-7040-D1", "family": "force_path_derivative", "ability": "inference", "question": "Structures A and B of the same molecule share atom order and one Cartesian frame (angstrom). The table gives the total PBE0+MBD force on every atom at B (eV/angstrom), with F_i = −∂E/∂r_i. Along the straight path r_i(λ) = r_i(A) + λ[r_i(B) − r_i(A)], what is dE/dλ at λ = 1 (that is, at B), in eV? Do not realign, mass-weight or normalize the displacement.", "scope": "QM7-X 分子 7040：A 为 DFTB3+MBD 优化结构，B 为配对位移结构 c1-d1；B 处 PBE0+MBD 总力；只问 λ=1 处方向导数。", "inputs": [ { "name": "A.xyz", "format": "xyz", "unit": "angstrom", "text": "16\nA: Geom-m7040-i1-c1-opt (DFTB3+MBD optimized reference), angstrom\nC -1.77265000 0.28012700 -1.14655200\nC -0.24720900 0.33963600 -1.10234100\nS 0.38093100 -0.13593400 0.57406800\nO -0.23279800 -1.36958000 1.02897400\nO 1.81265400 0.08764500 0.66093100\nN -0.50215500 1.36947700 1.60436400\nC 0.40696300 -0.57538200 -2.14081000\nH -2.20703500 0.94264000 -0.40171400\nH -2.12945000 -0.73033000 -0.96023900\nH -2.12857600 0.58878200 -2.12748300\nH 0.08200800 1.37394600 -1.27467200\nH -1.10466800 0.93549600 2.30518100\nH 0.24472700 1.87463400 2.08378600\nH 0.12385000 -1.61389800 -1.98248000\nH 1.49154500 -0.50468000 -2.09848500\nH 0.08632600 -0.28880600 -3.14056100\n" }, { "name": "B.xyz", "format": "xyz", "unit": "angstrom", "text": "16\nB: Geom-m7040-i1-c1-d1 (paired displaced structure), angstrom\nC -1.87622400 -0.37843500 -1.20963700\nC -0.40234700 0.34741300 -1.04740900\nS 0.33963400 -0.14483400 0.59531600\nO -0.63892100 -1.15968000 1.30417600\nO 1.78406200 -0.26881100 0.60520100\nN -0.09001700 1.56200000 1.59055400\nC 0.70277400 -0.00097600 -2.34609600\nH -2.78470600 -0.18355500 -0.23654000\nH -1.94288400 -1.56287800 -1.32498300\nH -2.36242700 -0.19033800 -2.15245600\nH -0.70565100 1.62776400 -1.00378400\nH -0.61423500 1.24528600 2.48935900\nH 0.89044400 2.08414700 1.77200800\nH 0.85479000 -1.20292400 -2.32656200\nH 1.77488300 0.72151900 -2.23037900\nH 0.37941800 0.46424300 -3.30175600\n" }, { "name": "forces_B.txt", "format": "force-table", "unit": "eV/angstrom", "text": "row element Fx Fy Fz (eV/angstrom), total PBE0+MBD force at B\n1 C -1.327406 -1.985359 2.588839\n2 C -1.469250 1.661281 -2.274532\n3 S -3.957624 0.399893 4.701641\n4 O 4.109387 3.469233 -2.989338\n5 O -1.527456 -0.280033 -0.541606\n6 N 1.834297 -1.436681 -0.031566\n7 C 1.241637 0.851784 2.386943\n8 H 3.329434 -0.200343 -3.071910\n9 H 1.117987 2.261457 0.897077\n10 H 0.058403 1.255038 -0.361939\n11 H 1.429127 -4.084555 0.136903\n12 H 1.805392 0.551899 -1.941094\n13 H -2.971974 -2.012568 -0.105996\n14 H -0.055329 3.225397 -0.381810\n15 H -2.993656 -2.733353 0.354180\n16 H -0.622968 -0.943090 0.634208\n" } ], "options": [ { "label": "A", "value": "-0.9140", "unit": "eV" }, { "label": "B", "value": "5.9171", "unit": "eV" }, { "label": "C", "value": "11.8341", "unit": "eV" }, { "label": "D", "value": "21.4197", "unit": "eV" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-FP-QM7X-7040-D2", "family": "force_path_derivative", "ability": "inference", "question": "Structures A and B of the same molecule share atom order and one Cartesian frame (angstrom). The table gives the total PBE0+MBD force on every atom at B (eV/angstrom), with F_i = −∂E/∂r_i. Along the straight path r_i(λ) = r_i(B) + λ[r_i(A) − r_i(B)], which starts at B and moves toward A, what is dE/dλ at λ = 0 (that is, at B), in eV? Do not realign, mass-weight or normalize the displacement.", "scope": "QM7-X 分子 7040：A 为 DFTB3+MBD 优化结构，B 为配对位移结构 c1-d2；B 处 PBE0+MBD 总力；路径从 B 指向 A，只问 λ=0（即 B 处）方向导数。", "inputs": [ { "name": "A.xyz", "format": "xyz", "unit": "angstrom", "text": "16\nA: Geom-m7040-i1-c1-opt (DFTB3+MBD optimized reference), angstrom\nC -1.77265000 0.28012700 -1.14655200\nC -0.24720900 0.33963600 -1.10234100\nS 0.38093100 -0.13593400 0.57406800\nO -0.23279800 -1.36958000 1.02897400\nO 1.81265400 0.08764500 0.66093100\nN -0.50215500 1.36947700 1.60436400\nC 0.40696300 -0.57538200 -2.14081000\nH -2.20703500 0.94264000 -0.40171400\nH -2.12945000 -0.73033000 -0.96023900\nH -2.12857600 0.58878200 -2.12748300\nH 0.08200800 1.37394600 -1.27467200\nH -1.10466800 0.93549600 2.30518100\nH 0.24472700 1.87463400 2.08378600\nH 0.12385000 -1.61389800 -1.98248000\nH 1.49154500 -0.50468000 -2.09848500\nH 0.08632600 -0.28880600 -3.14056100\n" }, { "name": "B.xyz", "format": "xyz", "unit": "angstrom", "text": "16\nB: Geom-m7040-i1-c1-d2 (paired displaced structure), angstrom\nC -1.68089100 0.22015600 -1.19616200\nC -0.13085600 0.30512800 -1.06473100\nS 0.39047900 -0.13434200 0.57708100\nO -0.26332100 -1.29773500 1.10158800\nO 1.78088600 0.13819300 0.67798200\nN -0.48233600 1.31268500 1.65689600\nC 0.31941400 -0.56127400 -2.20208600\nH -2.25985300 0.69594000 -0.35512300\nH -2.37491800 -0.81519600 -1.65572500\nH -1.85748100 0.92105000 -2.08457300\nH 0.15666700 1.32773000 -1.36329900\nH -1.11325100 0.89534900 2.36269300\nH 0.38570200 1.73108700 2.18917700\nH 0.06316400 -1.57194800 -1.76296000\nH 1.41173100 -0.34649600 -2.55154600\nH -0.46959300 -0.38455800 -3.06890100\n" }, { "name": "forces_B.txt", "format": "force-table", "unit": "eV/angstrom", "text": "row element Fx Fy Fz (eV/angstrom), total PBE0+MBD force at B\n1 C -3.080407 0.325449 -1.703138\n2 C -2.434160 0.364407 -1.342171\n3 S -2.230096 2.955811 3.166527\n4 O 0.619199 -0.171294 -1.021654\n5 O 0.584160 -0.413307 -0.071595\n6 N 3.158794 -0.665113 -0.535410\n7 C 0.249786 -1.147606 -1.087058\n8 H 0.672363 -0.768247 -0.674255\n9 H 2.901388 2.670409 1.932452\n10 H -0.011618 -0.765724 1.185392\n11 H -0.013997 -0.131303 1.253943\n12 H 0.752089 -0.186177 -0.664896\n13 H -2.249907 -1.215405 -1.355080\n14 H 1.052882 0.384773 -1.351311\n15 H -2.023276 -0.899029 0.683864\n16 H 2.052799 -0.337643 1.584390\n" } ], "options": [ { "label": "A", "value": "-5.0423", "unit": "eV" }, { "label": "B", "value": "-0.6163", "unit": "eV" }, { "label": "C", "value": "5.4891", "unit": "eV" }, { "label": "D", "value": "9.5279", "unit": "eV" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-CAO-COHERENCE", "family": "evidence_quantity", "ability": "inference", "question": "Twisted bilayer graphene near the magic angle (MA-TBG) becomes superconducting when doped slightly away from half filling of its flat band. The attached evidence.txt gives the evidence (facts E1–E3 from Cao et al., Nature 556, 43 (2018); numbers as reported in the paper). Estimate the mean spacing between the carriers that form the condensate (one over the square root of their areal density) and compare it with the coherence length. Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. The perpendicular critical field follows the two-dimensional Ginzburg-Landau form and gives a coherence length of about 52 nm at T = 0.\nE2. The current-voltage curves of the device with the highest Tc (1.7 K) were taken at a gate-induced density of -1.47 × 10^12 cm^-2, measured from charge neutrality.\nE3. Quantum oscillations above the superconducting dome show small Fermi pockets: the carriers that matter are counted from the half-filling insulating state, n' = |n| - ns/2, which is only about 1.5 × 10^11 cm^-2 at optimal doping.\n" } ], "options": [ { "label": "A", "value": "Mean carrier spacing ≈ 8.2 nm. The coherence length is many times this spacing, as in a conventional weak-coupling BCS superconductor in which each pair overlaps many others." }, { "label": "B", "value": "Mean carrier spacing ≈ 25.8 nm. The coherence length is many times this spacing, as in a conventional weak-coupling BCS superconductor in which each pair overlaps many others." }, { "label": "C", "value": "Mean carrier spacing ≈ 8.2 nm. The coherence length is only about twice this spacing, so a pair is hardly larger than the distance between carriers: MA-TBG is a strong-coupling superconductor close to the BCS-BEC crossover." }, { "label": "D", "value": "Mean carrier spacing ≈ 25.8 nm. The coherence length is only about twice this spacing, so a pair is hardly larger than the distance between carriers: MA-TBG is a strong-coupling superconductor close to the BCS-BEC crossover." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-CAO-SQUID", "family": "evidence_quantity", "ability": "inference", "question": "In an MA-TBG device (twist angle 1.16°), transport near the boundary between the superconducting dome and the half-filling insulator shows oscillations in a perpendicular magnetic field B. The attached evidence.txt gives the evidence (facts E1–E3 from Cao et al., Nature 556, 43 (2018); numbers as reported in the paper). Treat the oscillation as flux quantization through a superconducting loop and find the effective loop area. Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. At a density of -1.48 × 10^12 cm^-2 the critical current is largest at B = 0 and oscillates periodically in B with a period of 22.5 mT.\nE2. The device area between the voltage probes is approximately 1 µm^2.\nE3. The electrical contacts are non-superconducting Cr/Au, so no superconductivity is induced by proximity to the leads.\n" } ], "options": [ { "label": "A", "value": "Effective loop area ≈ 0.092 µm². The loop is roughly a tenth of the device area, so the oscillation comes from SQUID-like superconducting loops around insulating islands: the superconducting state is spatially inhomogeneous on this scale." }, { "label": "B", "value": "Effective loop area ≈ 0.092 µm². The loop is essentially the whole device, so the oscillation shows a single uniform superconducting ring spanning the Hall bar." }, { "label": "C", "value": "Effective loop area ≈ 0.184 µm². The loop is essentially the whole device, so the oscillation shows a single uniform superconducting ring spanning the Hall bar." }, { "label": "D", "value": "Effective loop area ≈ 0.184 µm². The loop is roughly a tenth of the device area, so the oscillation comes from SQUID-like superconducting loops around insulating islands: the superconducting state is spatially inhomogeneous on this scale." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-CAO-PAULI", "family": "evidence_quantity", "ability": "inference", "question": "The superconducting state of an atomically thin MA-TBG device (Tc about 0.5 K) was suppressed with magnetic fields perpendicular and parallel to the layers. The attached evidence.txt gives the evidence (facts E1–E4 from Cao et al., Nature 556, 43 (2018); numbers as reported in the paper). Estimate the in-plane critical field that orbital (Ginzburg-Landau thin-film) pair breaking would give for this thickness and coherence length, and compare it with the measurement. Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. The twisted bilayer is about 0.6 nm thick.\nE2. The perpendicular critical field gives a Ginzburg-Landau coherence length of about 52 nm.\nE3. The in-plane critical field extrapolates to about 1.1 T at T = 0.\nE4. For this Tc the BCS Pauli (paramagnetic) limit, 1.85 T/K × Tc, is about 0.93 T.\n" } ], "options": [ { "label": "A", "value": "Orbital in-plane critical field ≈ 0.12 T. The measured 1.1 T is set by orbital pair breaking: the in-plane field destroys superconductivity through screening currents in the bilayer." }, { "label": "B", "value": "Orbital in-plane critical field ≈ 36.54 T. The orbital limit is far above the measured 1.1 T, which lies close to the Pauli limit: in-plane superconductivity is destroyed by Zeeman (paramagnetic) pair breaking, not by orbital currents." }, { "label": "C", "value": "Orbital in-plane critical field ≈ 36.54 T. The measured 1.1 T is set by orbital pair breaking: the in-plane field destroys superconductivity through screening currents in the bilayer." }, { "label": "D", "value": "Orbital in-plane critical field ≈ 0.12 T. The orbital limit is far above the measured 1.1 T, which lies close to the Pauli limit: in-plane superconductivity is destroyed by Zeeman (paramagnetic) pair breaking, not by orbital currents." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-KER-STRAIN", "family": "evidence_quantity", "ability": "inference", "question": "STM topographs of twisted bilayer graphene near the magic angle give the moiré wavelength along the three principal directions of the moiré lattice. The graphene lattice constant is a = 0.246 nm; an unstrained twist θ gives a single moiré period λ = a / (2 sin(θ/2)). The attached evidence.txt gives the evidence (facts E1–E3 from Kerelsky et al., Nature 572, 95 (2019); numbers as reported in the paper). A strain-unaware analysis treats the triangle formed by the three wavelengths as an equilateral triangle of the same area. Find the twist angle this gives and decide what the unequal wavelengths mean. (a = 0.246 nm.) Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. In one sample the three moiré wavelengths are 13.72 nm, 12.70 nm and 10.18 nm.\nE2. The hBN substrate was deliberately misaligned by a large angle, and no second moiré pattern from it is seen.\nE3. Transport measurements infer the twist angle from the area of the moiré unit cell, without access to local strain.\n" } ], "options": [ { "label": "A", "value": "Equal-area twist angle ≈ 1.18°. The three directions belong to regions with three different twist angles; each wavelength gives its own local twist directly." }, { "label": "B", "value": "Equal-area twist angle ≈ 1.03°. The wavelengths differ because one layer carries a small uniaxial heterostrain (about 0.7 %; a full fit gives θ ≈ 1.15°); the equal-area estimate stays close to the true twist, whereas any single direction would misjudge it." }, { "label": "C", "value": "Equal-area twist angle ≈ 1.18°. The wavelengths differ because one layer carries a small uniaxial heterostrain (about 0.7 %; a full fit gives θ ≈ 1.15°); the equal-area estimate stays close to the true twist, whereas any single direction would misjudge it." }, { "label": "D", "value": "Equal-area twist angle ≈ 1.03°. The three directions belong to regions with three different twist angles; each wavelength gives its own local twist directly." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-SCH-FLUX", "family": "evidence_quantity", "ability": "inference", "question": "Scanning nitrogen-vacancy magnetometry images Abrikosov vortices in a BSCCO-2212 single crystal at 71 K after field cooling in a perpendicular field. The attached evidence.txt gives the evidence (facts E1–E3 from Schäfermeier et al., arXiv:2602.13060; numbers as reported in the paper). How many vortices should the field of view contain if each vortex carries one flux quantum, and what does the count show? Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. The sample was field-cooled at Bz = 3.7 mT.\nE2. The scanned field of view is 4 µm × 4 µm, and 26 vortices are counted in it.\nE3. The 2D Fourier transform of the map shows six sharp first-order peaks (a triangular lattice) on a ring of radius 1.35 µm^-1.\n" } ], "options": [ { "label": "A", "value": "Expected number of vortices ≈ 28.6. The 26 counted vortices are about twice this expectation, so each vortex must carry only half a flux quantum." }, { "label": "B", "value": "Expected number of vortices ≈ 14.3. The 26 counted vortices agree with this expectation to about 10 %: each vortex carries a single superconducting flux quantum and they form a triangular Abrikosov lattice." }, { "label": "C", "value": "Expected number of vortices ≈ 14.3. The 26 counted vortices are about twice this expectation, so each vortex must carry only half a flux quantum." }, { "label": "D", "value": "Expected number of vortices ≈ 28.6. The 26 counted vortices agree with this expectation to about 10 %: each vortex carries a single superconducting flux quantum and they form a triangular Abrikosov lattice." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-SHA-BAND", "family": "evidence_quantity", "ability": "inference", "question": "A right-handed cholesteric liquid crystal is made by doping the nematic E44 with 2.62 wt% of the chiral dopant R5011 and is studied in a planar cell between 20 and 90 °C. The attached evidence.txt gives the evidence (facts E1–E4 from Shaban et al., Materials 17, 5080 (2024); numbers as reported in the paper). Compute the expected width of the reflection band at 20 °C from the pitch and the indices, and choose the interpretation of the temperature dependence. Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. The helical twisting power of R5011 in E44 is 107.5 µm^-1, and the dopant concentration is 2.62 wt%.\nE2. The refractive indices of E44 at 589 nm are ne = 1.7904 and no = 1.5484.\nE3. At 20 °C the measured reflection band is centred at 585 nm and is 85.6 nm wide.\nE4. On heating to 90 °C the band width falls to 54.7 nm; the band centre moves only from 586.2 nm to 582.6 nm between 20 and 60 °C, then rises to about 603 nm by 90 °C.\n" } ], "options": [ { "label": "A", "value": "Expected band width ≈ 85.9 nm. Up to about 60 °C the pitch stays essentially constant and the band narrows because the birefringence falls as orientational order decreases; above about 60 °C the red shift of the centre shows the pitch lengthening (weaker twisting)." }, { "label": "B", "value": "Expected band width ≈ 592.7 nm. Up to about 60 °C the pitch stays essentially constant and the band narrows because the birefringence falls as orientational order decreases; above about 60 °C the red shift of the centre shows the pitch lengthening (weaker twisting)." }, { "label": "C", "value": "Expected band width ≈ 592.7 nm. The band narrows because the helical pitch shortens on heating, and the late red shift comes from a rise of the average refractive index." }, { "label": "D", "value": "Expected band width ≈ 85.9 nm. The band narrows because the helical pitch shortens on heating, and the late red shift comes from a rise of the average refractive index." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-DIN-HTP", "family": "evidence_quantity", "ability": "inference", "question": "Two reactive chiral dopants built on isosorbide, LRCD (from L-isosorbide) and RRCD (from D-isosorbide), were each mixed into the same reactive nematic host and photopolymerised as planar cholesteric coatings. Take the average refractive index of the host as 1.6. The attached evidence.txt gives the evidence (facts E1–E4 from Dinc et al., Org. Chem. Front. (2024); numbers as reported in the paper). From the two coatings, compute the ratio of the apparent helical twisting powers, |HTP(LRCD)| / HTP(RRCD), and choose the explanation. Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. The LRCD coating (5.6 wt% dopant) reflects left-handed circularly polarised light in a band at 670 nm.\nE2. The RRCD coating (4.7 wt% dopant) reflects right-handed circularly polarised light in a band at 603 nm.\nE3. LRCD and RRCD give identical 1H and 13C NMR spectra and the same mass ([M+Na]+ at m/z 957.2).\nE4. Optical rotation gives LRCD an enantiomeric excess of about 81 % relative to RRCD; the L-sorbitol starting material had an enantiomeric excess of about 76 ± 16 % relative to D-sorbitol.\n" } ], "options": [ { "label": "A", "value": "|HTP(LRCD)| / HTP(RRCD) ≈ 0.90. LRCD twists the host only about three quarters as strongly; as enantiomers the two have the same intrinsic |HTP|, so the deficit reflects the lower enantiomeric excess of LRCD, inherited from L-sorbitol that contains some D-sorbitol." }, { "label": "B", "value": "|HTP(LRCD)| / HTP(RRCD) ≈ 0.76. LRCD twists the host only about three quarters as strongly; as enantiomers the two have the same intrinsic |HTP|, so the deficit reflects the lower enantiomeric excess of LRCD, inherited from L-sorbitol that contains some D-sorbitol." }, { "label": "C", "value": "|HTP(LRCD)| / HTP(RRCD) ≈ 0.90. LRCD and RRCD are not true mirror images but diastereomers, so their intrinsic twisting powers differ; enantiomeric purity plays no role." }, { "label": "D", "value": "|HTP(LRCD)| / HTP(RRCD) ≈ 0.76. LRCD and RRCD are not true mirror images but diastereomers, so their intrinsic twisting powers differ; enantiomeric purity plays no role." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-ALT-OHSHIFT", "family": "evidence_quantity", "ability": "inference", "question": "Two computed conformers of 3-hydroxy-2-butenamide are attached: conformer_TWO.xyz and conformer_FIVE.xyz (rows counted from 1 after the two XYZ header lines). The attached evidence.txt and conformer_TWO.xyz and conformer_FIVE.xyz give the evidence (facts E1–E3 from Altun, Bleda & Trindle, Molecules 26, 2623 (2021); numbers as reported in the paper). Compute the donor-acceptor distance in TWO minus that in FIVE (in Å), and choose the conclusion about the two hydrogen bonds. Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. In TWO the hydroxyl O (row 6) donates its H (row 5) to the amide carbonyl O (row 14).\nE2. In FIVE the hydroxyl O (row 5) donates its H (row 4) to the amide N (row 11).\nE3. Computed harmonic O-H stretching frequencies (MP2/cc-pVTZ): TWO 3087 cm^-1 and FIVE 3571 cm^-1; O-H groups that take part in no hydrogen bond in related conformers lie at 3836-3850 cm^-1.\n" }, { "name": "conformer_TWO.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC 1.1679 -0.0705 0.0003\nC -0.0054 -0.7575 -0.0073\nC -1.2628 -0.0311 -0.0040\nH 0.0109 -1.8351 -0.0197\nH 0.2587 1.5453 0.0028\nO 1.2197 1.2584 0.0073\nC 2.5078 -0.7195 0.0012\nH 3.0645 -0.4049 0.8827\nH 3.0700 -0.3954 -0.8734\nH 2.4225 -1.8019 -0.0050\nN -2.4053 -0.7683 -0.0315\nH -2.3779 -1.7539 0.1480\nH -3.2714 -0.2776 0.1026\nO -1.3180 1.2134 -0.0022\n" }, { "name": "conformer_FIVE.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nCoordinates in angstrom; atoms numbered from 1.\nC 1.1439 -0.0462 -0.0029\nC 0.0228 -0.7783 0.1943\nH 0.1266 -1.8386 0.3559\nH 0.2435 1.5542 -0.4421\nO 1.1690 1.2652 -0.3243\nC 2.5174 -0.6156 0.0806\nH 3.1008 -0.0582 0.8123\nH 3.0162 -0.5119 -0.8820\nH 2.4905 -1.6631 0.3629\nO -2.2874 -0.9775 -0.3051\nN -1.5009 1.1067 0.2421\nH -2.4756 1.3703 0.1846\nH -1.0735 1.4338 1.0988\nC -1.3467 -0.2825 0.0363\n" } ], "options": [ { "label": "A", "value": "d(TWO) - d(FIVE) ≈ -0.315 Å. TWO has the shorter donor-acceptor contact and an O-H red shift of about 750 cm^-1 against about 265 cm^-1 for FIVE: the OH···O= bond in TWO is the stronger hydrogen bond." }, { "label": "B", "value": "d(TWO) - d(FIVE) ≈ -0.196 Å. FIVE has the stronger hydrogen bond, because nitrogen is a better hydrogen-bond acceptor than a carbonyl oxygen; the frequency shifts do not compare bond strengths." }, { "label": "C", "value": "d(TWO) - d(FIVE) ≈ -0.196 Å. TWO has the shorter donor-acceptor contact and an O-H red shift of about 750 cm^-1 against about 265 cm^-1 for FIVE: the OH···O= bond in TWO is the stronger hydrogen bond." }, { "label": "D", "value": "d(TWO) - d(FIVE) ≈ -0.315 Å. FIVE has the stronger hydrogen bond, because nitrogen is a better hydrogen-bond acceptor than a carbonyl oxygen; the frequency shifts do not compare bond strengths." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-ALT-NHO", "family": "evidence_quantity", "ability": "inference", "question": "Two computed conformers of acetoacetamide and its enol tautomer are attached: conformer_ONE.xyz and conformer_ELEVEN.xyz (rows counted from 1 after the two XYZ header lines). Both contain an NH···O= hydrogen bond. The attached evidence.txt and conformer_ONE.xyz and conformer_ELEVEN.xyz give the evidence (facts E1–E4 from Altun, Bleda & Trindle, Molecules 26, 2623 (2021); numbers as reported in the paper). Compute the N···O distance in ONE minus that in ELEVEN (in Å), and choose the conclusion about the two NH···O= bonds. Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. In ONE the amide N (row 9) donates its H (row 11) to the ketone carbonyl O (row 8).\nE2. In ELEVEN the amino N (row 3) donates its H (row 5) to the carbonyl O (row 13).\nE3. Splitting between the antisymmetric and symmetric NH2 stretching frequencies (MP2/cc-pVTZ): ONE 159 cm^-1, ELEVEN 308 cm^-1; NH2 groups that take part in no hydrogen bond show about 120 cm^-1.\nE4. At the H···O bond critical point the energy density H = G + V is positive (mainly electrostatic) for ONE and negative (partly covalent) for ELEVEN.\n" }, { "name": "conformer_ONE.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nAltun, Bleda & Trindle (2021) SI, system ONE; coordinates in angstrom as printed; atoms numbered from 1.\nC -1.3491 -0.2156 0.0178\nC 1.2093 0.1308 0.0721\nC 2.4072 -0.7002 -0.2894\nH 3.2361 -0.0614 -0.5757\nH 2.1450 -1.3669 -1.1116\nH 2.6884 -1.3315 0.5535\nO -2.1703 -1.0534 -0.3189\nO 1.2146 1.3482 -0.0281\nN -1.5658 1.1235 -0.0146\nH -2.3966 1.4356 -0.4869\nH -0.7652 1.7336 0.0471\nC 0.0030 -0.6286 0.5915\nH 0.1067 -1.6971 0.4301\nH -0.0301 -0.4538 1.6704\n" }, { "name": "conformer_ELEVEN.xyz", "format": "xyz", "unit": "angstrom", "text": "14\nAltun, Bleda & Trindle (2021) SI, system ELEVEN; coordinates in angstrom as printed; atoms numbered from 1.\nC 1.2044 -0.1691 -0.0138\nO 2.2955 -0.9635 0.0679\nN 1.4245 1.1694 -0.0791\nH 2.1892 1.5226 0.4739\nH 0.5403 1.6817 -0.0192\nC -0.0345 -0.7385 -0.0591\nH -0.0987 -1.8126 -0.1107\nC -1.2305 0.0636 -0.0067\nC -2.5378 -0.6913 0.0282\nH -3.3638 0.0118 0.0616\nH -2.6270 -1.3227 -0.8554\nH -2.5720 -1.3437 0.9002\nO -1.2343 1.3056 0.0102\nH 3.0614 -0.4489 -0.2133\n" } ], "options": [ { "label": "A", "value": "d(ONE) - d(ELEVEN) ≈ 0.204 Å. ELEVEN has the stronger NH···O= bond: its N···O contact is shorter, its NH2 stretches split about twice as much, and its critical point shows partial covalent character; the same bond type differs in strength with geometry." }, { "label": "B", "value": "d(ONE) - d(ELEVEN) ≈ 0.204 Å. The two bonds are equally strong because they are the same type (NH···O=); the differences in distance and spectra are incidental." }, { "label": "C", "value": "d(ONE) - d(ELEVEN) ≈ 0.126 Å. The two bonds are equally strong because they are the same type (NH···O=); the differences in distance and spectra are incidental." }, { "label": "D", "value": "d(ONE) - d(ELEVEN) ≈ 0.126 Å. ELEVEN has the stronger NH···O= bond: its N···O contact is shorter, its NH2 stretches split about twice as much, and its critical point shows partial covalent character; the same bond type differs in strength with geometry." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-KER-NEMATIC", "family": "evidence_elimination", "ability": "inference", "question": "Scanning tunnelling spectroscopy maps the local density of states (LDOS) over one moiré cell of twisted bilayer graphene at 1.10°, at several gate dopings. The attached evidence.txt gives the evidence (facts E1–E5 from Kerelsky et al., Nature 572, 95 (2019); numbers as reported in the paper). Which explanation of the C3 symmetry breaking is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. The samples carry a small uniaxial heterostrain (0.1-0.7 % across samples).\nE2. LDOS maps at all energies between the two van Hove peaks break three-fold (C3) rotational symmetry to some extent.\nE3. At each doping (about -1.2 × 10^12, 0 and +1.2 × 10^12 cm^-2) the strongest C3 breaking appears in the map taken at the Fermi level, so the most anisotropic energy moves with the gate.\nE4. When the Fermi level sits on the conduction van Hove peak, where a 7.5 meV correlation gap opens, the maps around the gap break C3 more strongly than the same peak does at neutrality.\nE5. The samples are not uniform over tens of moiré cells, so Fourier analysis of translational order was not possible.\n" } ], "options": [ { "label": "A", "value": "An asymmetric STM tip: the anisotropy is an imaging artefact that does not depend on the electronic states." }, { "label": "B", "value": "Electronic nematicity driven by the states at the Fermi level: strain only selects a direction, while the size of the C3 breaking follows the Fermi level and grows in the correlated state." }, { "label": "C", "value": "Heterostrain alone: a fixed lattice distortion breaks C3 by the same amount at every energy and doping." }, { "label": "D", "value": "A charge density wave that breaks translational symmetry has been established in these maps, and it causes the C3 breaking." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-COT-BEND", "family": "evidence_elimination", "ability": "inference", "question": "Cryo-Lorentz TEM images of flux vortices in a 300 nm thick MgB2 lamella (pre-tilted by 45°) at 5 K, for fields between 50.8 and 188.7 G. The attached evidence.txt gives the evidence (facts E1–E4 from Cottet et al., arXiv:1401.4062; numbers as reported in the paper). Which explanation of the dark bands is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. Dark bands cross the images; inside them the vortex contrast is too weak to locate vortices.\nE2. Tilting the specimen slightly, or changing the field (which changes the imaging condition), changes the size and position of the dark bands.\nE3. The average vortex spacings measured in regions separated by the bands cross as the field rises, showing that vortices move from one region to another.\nE4. Between the bands the vortex arrangement becomes more triangular as the field rises (average six-fold order parameter 0.73 at 117.3 G).\n" } ], "options": [ { "label": "A", "value": "Ferromagnetic domains of a magnetic impurity phase in the crystal." }, { "label": "B", "value": "Vortex-free Meissner domains of an intermediate (type-1.5) superconducting state." }, { "label": "C", "value": "Bend contours: diffraction contrast where local bending of the thin crystal meets the Bragg condition; they hide vortices but do not change the vortex lattice." }, { "label": "D", "value": "Lines of strong pinning centres that hold the vortices in place." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-SHA-IONS", "family": "evidence_elimination", "ability": "inference", "question": "The nematic E44 was doped with the chiral dopant R5011 (right-handed) or with its enantiomer S5011 (left-handed), and the mobile ions were measured by low-frequency dielectric spectroscopy. The attached evidence.txt gives the evidence (facts E1–E5 from Shaban et al., Materials 17, 5080 (2024); numbers as reported in the paper). Which explanation of the extra ions is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. Adding R5011 (0 to 4 wt%) raises the mobile-ion density from 1.7 to 2.9 × 10^13 cm^-3, and the dielectric loss at 1 kHz grows linearly with R5011 content.\nE2. Adding S5011 (0 to 4 wt%) leaves the ion density at 1.6-1.9 × 10^13 cm^-3; the spectra overlap those of pure E44.\nE3. 1:1 mixtures of R5011 and S5011 (no net chirality) at 1, 2 and 4 wt% in total give ion densities and diffusivities close to those of R5011-only samples at 0.5, 1 and 2 wt%.\nE4. Antiparallel (6 µm) and 90°-twisted (5 µm) cells with the same alignment layers and electrodes give the same ionic behaviour.\nE5. The R- and S-doped mixtures (2.62 and 2.57 wt%) have nearly the same helical pitch (0.355 and 0.362 µm) and nearly identical reflection bands.\n" } ], "options": [ { "label": "A", "value": "Any chiral dopant dissociates into ions in E44, whichever its handedness." }, { "label": "B", "value": "The right-handed helical order itself generates or traps the ions." }, { "label": "C", "value": "The ions come from the cell (alignment layers and electrodes), and the cell geometry controls them." }, { "label": "D", "value": "Impurity ions carried by this batch of R5011 (from manufacture or later contamination or degradation), unrelated to its handedness." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-ALT-THREE", "family": "evidence_elimination", "ability": "inference", "question": "Conformer THREE of 3-hydroxy-2-butenamide is the enol in which the hydroxyl H has been rotated away, so that the hydroxyl O and the amide carbonyl O face each other without a hydrogen between them. The attached evidence.txt gives the evidence (facts E1–E4 from Altun, Bleda & Trindle, Molecules 26, 2623 (2021); numbers as reported in the paper). Which interpretation of the O···O contact in THREE is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. QTAIM finds a bond path between the two oxygen atoms, with a bond critical point of appreciable density and a positive Laplacian.\nE2. The non-covalent-interaction (reduced density gradient) isosurface between the two oxygens is green, i.e. repulsive.\nE3. Its O-H stretching frequency is 3836 cm^-1, like O-H groups that take part in no hydrogen bond (3842 and 3850 cm^-1); the strongly hydrogen-bonded conformer TWO has 3087 cm^-1.\nE4. Its C-C=C bend, used as a surrogate for the ring-closing stretch, is the lowest of all conformers (178 cm^-1, against 242-247 cm^-1 in hydrogen-bonded ones).\n" } ], "options": [ { "label": "A", "value": "No hydrogen bond: the O···O contact is repulsive, and a bond path with a critical point is not enough on its own to establish a hydrogen bond." }, { "label": "B", "value": "A strong hydrogen bond, since the density at the critical point is appreciable." }, { "label": "C", "value": "A partly covalent O-O interaction." }, { "label": "D", "value": "A weak O-H···O hydrogen bond, proved by the bond path and its critical point." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-CAO-POCKETS", "family": "evidence_elimination", "ability": "inference", "question": "Shubnikov-de Haas oscillations of a magic-angle twisted bilayer graphene (MA-TBG) device are mapped against carrier density n and magnetic field on the hole side; ns is the density that fills one superlattice band (4 electrons per moiré cell). The attached evidence.txt gives the evidence (facts E1–E5 from Cao et al., Nature 556, 43 (2018); numbers as reported in the paper). Which explanation of the extra Landau fan is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. The Landau fans that start at charge neutrality and at -ns have filling factors -4, -8, -12, ..., as expected from the four-fold spin and valley degeneracy of the single-particle bands.\nE2. An extra fan starts at the half-filling insulating state -ns/2, with filling factors -2, -4, -6, ...; it sits directly above the superconducting dome.\nE3. This extra fan is already visible at about 1 T.\nE4. From the oscillation frequency, the number of degenerate Fermi pockets is M = 4 near charge neutrality and beyond the superlattice gap, but M = 2 for the oscillations that start near the half-filling state; their area follows |n| - ns/2 rather than |n|.\nE5. The same Landau-level sequence is seen in two other MA-TBG devices.\n" } ], "options": [ { "label": "A", "value": "A doubled unit cell from strain or a charge density wave, which halves the filling factors of the ordinary single-particle bands." }, { "label": "B", "value": "Small Fermi pockets of quasiparticles counted from the half-filling correlated insulator, with half the usual degeneracy; the carriers above the superconducting dome are only |n| - ns/2." }, { "label": "C", "value": "Fractional Landau fans of the Hofstadter butterfly of the moiré superlattice." }, { "label": "D", "value": "The ordinary single-particle Fermi surface of all |n| carriers, with the usual four-fold degeneracy." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-KER-BANDWIDTH", "family": "evidence_elimination", "ability": "inference", "question": "Scanning tunnelling spectroscopy on the AA sites of twisted bilayer graphene measures the two van Hove singularity (vHs) peaks of the flat bands at twist angles from 3.48° down to 0.79°. The attached evidence.txt gives the evidence (facts E1–E4 from Kerelsky et al., Nature 572, 95 (2019); numbers as reported in the paper). Which explanation of why correlated states appear near 1.1° is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. The separation between the two vHs peaks falls steadily as the twist angle decreases: it is still about 55 meV at 1.10°, and the peaks have nearly merged (13 meV) at 0.79°.\nE2. The half-width of each vHs peak is smallest near 1.10°; at 0.79° the peaks are closer together but wider.\nE3. Superconductivity and correlated insulators are seen in transport at about 1.1°.\nE4. A second near-magic-angle sample with a different heterostrain (0.6 %) shows a similar vHs splitting, and a tight-binding model with the experimental Fermi velocity reproduces the measured splittings.\n" } ], "options": [ { "label": "A", "value": "The 55 meV vHs splitting at 1.1° is an artefact of heterostrain and does not reflect the band structure." }, { "label": "B", "value": "Phonon-mediated pairing, so correlated states follow the largest density of states, which occurs where the peaks merge (about 0.8°)." }, { "label": "C", "value": "The bandwidth of each individual vHs is smallest near 1.1°, so the ratio of Coulomb repulsion to bandwidth (U/t) is largest there, favouring electronic rather than phonon-driven pairing." }, { "label": "D", "value": "The two vHs peaks merge into a single density-of-states maximum at the superconducting angle." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-KER-GAP", "family": "evidence_elimination", "ability": "inference", "question": "Scanning tunnelling spectra on the AA sites of twisted bilayer graphene at 1.10° and 1.15° are taken while a back gate changes the carrier density. The attached evidence.txt gives the evidence (facts E1–E4 from Kerelsky et al., Nature 572, 95 (2019); numbers as reported in the paper). Which interpretation of the 7.5 meV gap is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. A gap of up to 7.5 meV (peak to peak) opens in the conduction vHs only when that peak reaches the Fermi level, which happens near half filling of the conduction moiré band (about 1.4 × 10^12 cm^-2); at other dopings the peak is not split.\nE2. At charge neutrality both vHs peaks are present and unsplit.\nE3. The gap is significantly larger than the activation energy of the resistance near the same filling in transport.\nE4. Tip-induced band bending was seen in earlier STM work only at large twist angles, where the density of states is small; extrapolated to these small angles it is negligible.\n" } ], "options": [ { "label": "A", "value": "A single-particle band gap of the moiré bands, present whatever the filling." }, { "label": "B", "value": "The same gap that transport measures, with the same size, so transport fully captures it." }, { "label": "C", "value": "An artefact of band bending induced by the STM tip." }, { "label": "D", "value": "A many-body (correlation) gap: it opens only when the flat-band vHs is at the Fermi level, and it is the spectroscopic counterpart of the half-filling insulator, smaller in transport because of disorder averaging." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-COT-LATTICE", "family": "evidence_elimination", "ability": "inference", "question": "Cryo-Lorentz TEM images flux vortices in a focused-ion-beam lamella of single-crystal MgB2 at 5 K for fields from 50.8 to 188.7 G; earlier surface-sensitive studies (Bitter decoration) had reported stripe and gossamer-like vortex patterns and proposed an unconventional \"type-1.5\" state. The attached evidence.txt gives the evidence (facts E1–E4 from Cottet et al., arXiv:1401.4062; numbers as reported in the paper). Which conclusion about vortex matter in MgB2 is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. No stripe or gossamer-like vortex patterns are seen at any field.\nE2. The six-fold bond-orientational order parameter grows with field; at 117.3 G it averages 0.73 and reaches 0.91 locally (1 = perfect triangular lattice).\nE3. The nearest-neighbour interaction energy computed from the measured spacings is lower for a triangular than for a square arrangement over the whole field range.\nE4. Distorted arrangements and pinned vortices appear only close to the sample edge; elsewhere vortices move freely between regions.\n" } ], "options": [ { "label": "A", "value": "MgB2 behaves as a conventional type-II superconductor that tends to a triangular Abrikosov lattice; the earlier stripe patterns more likely came from imperfect surfaces." }, { "label": "B", "value": "The vortices prefer a square lattice, which is the low-energy arrangement in MgB2." }, { "label": "C", "value": "MgB2 is a \"type-1.5\" superconductor whose vortices cluster into stripes and gossamer patterns at low field." }, { "label": "D", "value": "Strong pinning throughout the crystal freezes a disordered vortex glass everywhere." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-ALT-STABILITY", "family": "evidence_elimination", "ability": "inference", "question": "Eleven computed isomers and conformers of acetoacetamide and its enol tautomer (labelled ONE to ELEVEN) differ in their intramolecular hydrogen bonds. The attached evidence.txt gives the evidence (facts E1–E2 from Altun, Bleda & Trindle, Molecules 26, 2623 (2021); numbers as reported in the paper). Which statement about hydrogen bonding and the relative stability of these species is consistent with both facts?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. Relative electronic energies (kJ/mol, extrapolated to the complete-basis limit from HF, MP2 and CCSD): with OH···O, OH···N or NH···O bonds, TWO 0, ONE 4.0, FIVE +38, FOUR +42, ELEVEN +48; with only CH···O or CH···N contacts, SEVEN +38, SIX +43, TEN +61, NINE +91; with no hydrogen bond, THREE +62, EIGHT +101.\nE2. Ranked by local stretching force constant, the hydrogen bonds are TWO > ELEVEN > FIVE (all above 0.2 mdyn/Å), then ONE, FOUR and SIX, with the CH···N and CH···OH contacts weakest.\n" } ], "options": [ { "label": "A", "value": "Species without any hydrogen bond are always the least stable ones." }, { "label": "B", "value": "Relative stability is a property of the whole molecule and is not explained by the strength of the local hydrogen bond alone." }, { "label": "C", "value": "The stronger the local hydrogen bond, the lower the energy, so the energy order follows the hydrogen-bond ranking." }, { "label": "D", "value": "CH···O and CH···N contacts contribute nothing, so species having only them are as unstable as species with no hydrogen bond." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-FOO-LAYERS", "family": "evidence_quantity", "ability": "inference", "question": "Colloidal crystals of 266 nm SiO2 spheres are grown on glass by vertical lifting deposition (convective assembly at the meniscus) from an ethanol suspension, and their reflectance is measured at 30°. The attached evidence.txt gives the evidence (facts E1–E4 from Fookes et al., Sensors 23, 1433 (2023); numbers as reported in the paper). Using the material-balance (Dimitrov-Nagayama) model of convective assembly, estimate the ratio of the numbers of deposited particle layers, k(0.28 µm/s) / k(1.66 µm/s), for the same suspension, and explain the change in the reflectance peak. Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. With the same 3 % suspension, slides were lifted at 0.28 µm/s and at 1.66 µm/s; all other conditions (meniscus, evaporation, particles) are the same.\nE2. Both deposits show their reflectance peak near 540 nm, close to the 547 nm expected for a close-packed FCC crystal of these spheres.\nE3. At 1.66 µm/s the peak is broad (FWHM 167 nm) and weak (12 %); at 0.28 µm/s it is sharper (FWHM 66 nm) and stronger (66 %).\nE4. Electron micrographs show a non-uniform monolayer at intermediate speed and low concentration, but a close-packed multilayer crystal at 0.28 µm/s.\n" } ], "options": [ { "label": "A", "value": "k(0.28 µm/s) / k(1.66 µm/s) ≈ 5.93. Slower lifting deposits about six times more particle layers from the same suspension; with the lattice unchanged, the thicker crystal gives the taller, narrower reflection peak." }, { "label": "B", "value": "k(0.28 µm/s) / k(1.66 µm/s) ≈ 0.17. Slower lifting packs the spheres more tightly and changes the lattice spacing, which sharpens the peak; the number of layers stays the same." }, { "label": "C", "value": "k(0.28 µm/s) / k(1.66 µm/s) ≈ 5.93. Slower lifting packs the spheres more tightly and changes the lattice spacing, which sharpens the peak; the number of layers stays the same." }, { "label": "D", "value": "k(0.28 µm/s) / k(1.66 µm/s) ≈ 0.17. Slower lifting deposits about six times more particle layers from the same suspension; with the lattice unchanged, the thicker crystal gives the taller, narrower reflection peak." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-MUH-SKYRMION", "family": "evidence_elimination", "ability": "inference", "question": "Small-angle neutron scattering is measured on single crystals of the cubic chiral magnet MnSi (Tc = 29.5 K), with the neutron beam parallel to the applied magnetic field. The attached evidence.txt gives the evidence (facts E1–E5 from Mühlbauer et al., Science 323, 915 (2009); numbers as reported in the paper). Which interpretation of the A phase is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. In zero field MnSi orders as a helix of period about 190 A along the cubic <111> directions; the atomic lattice constant is 4.56 A.\nE2. In the \"A phase\", just below Tc and in a field of about half the field Bc2 that fully polarizes the spins, six Bragg spots appear on a regular hexagon.\nE3. With the sample rotated into many different orientations (the field always along the beam), the six spots always form a regular hexagon in the plane perpendicular to the field, whatever the orientation of the crystal axes.\nE4. At lower temperature in the same field range (the conical phase), the spots lie along the field direction instead.\nE5. Rocking scans give a magnetic mosaicity of about 1.75 degrees in the A phase, half the 3.5 degrees of the helical state, corresponding to a correlation length of at least 5500 A.\n" } ], "options": [ { "label": "A", "value": "The conical phase, with the helix wave vector along the field." }, { "label": "B", "value": "A single helix with its wave vector perpendicular to the field (the earlier interpretation), giving one pair of spots per domain." }, { "label": "C", "value": "A lattice of skyrmion lines: three helices at 120 degrees to each other in the plane perpendicular to the field, a long-range-ordered spin crystal oriented by the field and decoupled from the atomic lattice." }, { "label": "D", "value": "A multi-Q magnetic structure locked to the atomic lattice, as in the rare-earth magnets." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-FIL-RBCS", "family": "evidence_quantity", "ability": "inference", "question": "Thin films of the all-inorganic perovskites RbxCs1-xPbI3 are made by mixing the small cation Rb+ into CsPbI3, and their optical absorption is measured. The attached evidence.txt gives the evidence (facts E1–E4 from Filip et al., Nat. Commun. 5, 5757 (2014); numbers as reported in the paper). Using E = hc/lambda with hc = 1239.84 eV nm, compute the change of the optical gap from x = 0 to x = 0.2 (in eV) and choose the interpretation. Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. On annealing, CsPbI3 films turn into a dark phase with a band gap of 1.73 eV, identified as the three-dimensional perovskite.\nE2. The absorption edge moves continuously from 720 nm at x = 0 to 690 nm at x = 0.2.\nE3. In the structures optimized by density functional theory, the Pb-I-Pb bond angles approach 180 degrees as the steric radius of the A-site cation grows (about 18 degrees per angstrom), and Rb+ is smaller than Cs+.\nE4. The electronic states of the A-site cation lie several eV away from the band edges.\n" } ], "options": [ { "label": "A", "value": "Change of the optical gap ~ 0.075 eV. The shift comes from the electronic states of Rb+ itself, which form a new band edge; the tilt of the octahedra plays no part." }, { "label": "B", "value": "Change of the optical gap ~ 0.075 eV. The gap widens: the smaller Rb+ lets the PbI6 octahedra tilt further from the straight Pb-I-Pb geometry, and a larger tilt raises the gap (the calculations had predicted a 40 nm blue shift)." }, { "label": "C", "value": "Change of the optical gap ~ -0.075 eV. The gap widens: the smaller Rb+ lets the PbI6 octahedra tilt further from the straight Pb-I-Pb geometry, and a larger tilt raises the gap (the calculations had predicted a 40 nm blue shift)." }, { "label": "D", "value": "Change of the optical gap ~ -0.075 eV. The shift comes from the electronic states of Rb+ itself, which form a new band edge; the tilt of the octahedra plays no part." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-FIL-ANGLE", "family": "evidence_elimination", "ability": "inference", "question": "First-principles calculations map the band gap of lead-iodide perovskites APbI3 (corner-sharing PbI6 octahedra with a cation A in the cavities) across many real and hypothetical cations. The attached evidence.txt gives the evidence (facts E1–E4 from Filip et al., Nat. Commun. 5, 5757 (2014); numbers as reported in the paper). Which explanation of how the cation tunes the band gap is consistent with all of these facts?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. Band structures computed with and without the cation agree near the gap; the cation states lie several eV away from the band edges.\nE2. In the measured structures of methylammonium lead iodide the Pb-I bond lengths deviate by at most 0.1 per cent from their average of 3.18 A, and the diagonals of each octahedron are within 4 degrees of perpendicular.\nE3. A model built from perfectly regular corner-sharing octahedra with no cation at all reproduces a gap that varies by up to about 1 eV with the Pb-I-Pb bond angles, following the largest of those angles.\nE4. At fixed bond angles, the spread of Pb-I bond lengths among the realistic structures changes the gap by about 0.2 eV (roughly 3 eV per angstrom).\n" } ], "options": [ { "label": "A", "value": "Distortion of the PbI6 octahedra themselves dominates the gap." }, { "label": "B", "value": "Changes of the Pb-I bond length dominate the gap." }, { "label": "C", "value": "The orbitals of the cation form the band edges and set the gap directly." }, { "label": "D", "value": "The gap is set by the largest Pb-I-Pb bond angle, that is by the octahedral tilt; the cation acts only through its steric size, by controlling that tilt." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-JIA-CHANNEL", "family": "evidence_elimination", "ability": "inference", "question": "The cryo-EM structure of the anthrax protective antigen (PA) pore at 2.9 A resolution shows the channel through which the enzymes lethal factor and edema factor cross the endosomal membrane. The attached evidence.txt gives the evidence (facts E1–E4 from Jiang et al., Nature 521, 545 (2015); numbers as reported in the paper). Which description of how a substrate protein passes through this channel is consistent with all of these facts?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. The mouth of the channel is 30 A wide at its opening and narrows to about 20 A inside; it can take secondary-structure elements but not folded domains such as the N-terminal domain of lethal factor.\nE2. Below the mouth, a ring of seven Phe427 side chains (the phi clamp) leaves a solvent-excluded hole of only 6 A, the narrowest point of the whole channel.\nE3. Below the clamp, the throat (about 18 A) and the tube formed by the 14-stranded beta barrel (inner diameter 12 to 18 A) are wide enough to hold an alpha helix.\nE4. Apart from the mouth and the lower end of the tube the channel wall has no openings, and mutating even one of the seven Phe427 residues severely reduces translocation.\n" } ], "options": [ { "label": "A", "value": "The substrate has to be fully unfolded to pass the phi clamp, and may form an alpha helix again in the wider throat and tube below it." }, { "label": "B", "value": "Lethal factor passes through as an intact folded domain." }, { "label": "C", "value": "The substrate passes the phi clamp as preformed alpha helices." }, { "label": "D", "value": "The substrate has to stay fully extended along the whole channel, because no part of it is wide enough for a helix." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-JIA-SEQUENCE", "family": "evidence_elimination", "ability": "inference", "question": "Anthrax protective antigen (PA) heptamers convert at endosomal low pH from a soluble prepore into a membrane-spanning pore. Cryo-EM maps of the pore are compared with crystal structures of prepores. The attached evidence.txt gives the evidence (facts E1–E5 from Jiang et al., Nature 521, 545 (2015); numbers as reported in the paper). Which account of the low-pH conversion is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. A subset of 21,632 particles gives a 3.6 A map that is in the pore state, with the domains 2c converged and the phi clamp correctly assembled, but without the 14-stranded beta barrel.\nE2. The 2beta10-2beta11 loop is in the pore conformation in one octameric prepore crystal structure and in the prepore conformation in another, while the rest of the two structures is largely unchanged.\nE3. Mutating the conserved Asn422 or Asp425 in that loop abolishes the low-pH conversion from prepore to pore.\nE4. The loop contains no histidine, the residue whose pKa of about 6 falls in the pH range where the conversion happens.\nE5. Mutations near the domain 2 / domain 4 interface, or deletion of the 2beta2-2beta3 loop, shift the pH threshold of the conversion but do not abolish its pH sensitivity.\n" } ], "options": [ { "label": "A", "value": "The beta barrel forms first and pulls the domains together, which then closes the phi clamp." }, { "label": "B", "value": "The 2beta10-2beta11 loop acts as the pH sensor and flips first; the domains then converge and assemble the phi clamp, and the beta barrel forms afterwards as a consequence, not as the cause." }, { "label": "C", "value": "Protonation of histidine residues in the sensing loop triggers the conversion." }, { "label": "D", "value": "The domain 2 / domain 4 interface is the pH sensor: breaking it is what makes the structure respond to acid." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVQ-JIA-CLAMP", "family": "evidence_quantity", "ability": "inference", "question": "In the anthrax protective antigen (PA) prepore the seven 2beta10-2beta11 loops of the heptamer do not touch one another; in the pore they close into an iris that forms the phi clamp. The attached evidence.txt gives the evidence (facts E1–E4 from Jiang et al., Nature 521, 545 (2015); numbers as reported in the paper). Treat the seven Phe427 residues of the prepore as the vertices of a regular polygon with the stated nearest-neighbour spacing, and compute the radius of the circle through them (in angstrom). Then choose the account of how the phi clamp forms. Choose the option in which both the value and the conclusion are correct.", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. In the prepore the 7 loops of the heptamer circumscribe a 30 A central hole, with neighbouring Phe427 side chains spaced about 14 A apart.\nE2. In the pore the same seven loops converge into an iris with a hole of only 6 A, bounded by a symmetric arrangement of the seven Phe427 residues.\nE3. The convergence comes from a 15 degree rotation of each domain 2c about its hinge, whose distal edge moves about 12 A towards the central axis of the pore.\nE4. Domains 1 and 3 are essentially unchanged between prepore and pore (C-alpha r.m.s.d. 0.54 and 0.58 A), while domain 2c changes by 6.87 A.\n" } ], "options": [ { "label": "A", "value": "Radius of the Phe427 ring in the prepore ~ 16.13 Å. The phi clamp is already present in the prepore and only needs the Phe427 side chains to rotate into place; the protein backbone does not move." }, { "label": "B", "value": "Radius of the Phe427 ring in the prepore ~ 14.00 Å. The ring is about 32 A across in the prepore, matching its 30 A hole, so the 6 A clamp cannot be made by side-chain rotation alone: whole domains must swing inwards, as the 15 degree rotation and 12 A displacement show." }, { "label": "C", "value": "Radius of the Phe427 ring in the prepore ~ 16.13 Å. The ring is about 32 A across in the prepore, matching its 30 A hole, so the 6 A clamp cannot be made by side-chain rotation alone: whole domains must swing inwards, as the 15 degree rotation and 12 A displacement show." }, { "label": "D", "value": "Radius of the Phe427 ring in the prepore ~ 14.00 Å. The phi clamp is already present in the prepore and only needs the Phe427 side chains to rotate into place; the protein backbone does not move." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-KCS-COLLAPSE", "family": "evidence_elimination", "ability": "inference", "question": "The potassium channel KcsA was trapped with its intracellular activation gate held open by an engineered disulfide bond, and crystallized carrying either of two mutations that change C-type inactivation: E71A, which removes it, and Y82A, which speeds it up. The attached evidence.txt gives the evidence (facts E1–E5 from Cuello et al., eLife 6, e28032 (2017); numbers as reported in the paper). Which account of deep C-type inactivation in KcsA is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. Both mutants are trapped with the same activation gate opening of 22 A (measured between Thr112 alpha-carbons on diagonal subunits).\nE2. In single-channel recordings the E71A construct has a high open probability (0.8 to 0.9) and the Y82A construct a low one (0.015 to 0.04), both independent of pH.\nE3. In the E71A structure (2.25 A) the selectivity filter holds four potassium ions in the usual 1,3 and 2,4 arrangement, and its backbone differs from the closed conductive state by only 0.19 to 0.26 A r.m.s.d.\nE4. In the Y82A structure (2.4 A) the filter has lost the ions at sites 2 and 3, the Val76 carbonyl has flipped out of the axis, and the inter-subunit distance at Gly77 is reduced from 8 to 6 A.\nE5. In the inactivated structure three ordered water molecules sit in a cavity behind the filter and hydrogen bond to the flipped Val76 carbonyl; they are absent from the conductive filter.\n" } ], "options": [ { "label": "A", "value": "Inactivation is the closing of the intracellular activation gate." }, { "label": "B", "value": "The collapsed filter is a crystallization artefact unrelated to inactivation." }, { "label": "C", "value": "Deep C-type inactivation is a collapse of the selectivity filter that happens while the activation gate stays open; a network of water molecules behind the filter stabilizes the collapsed conformation." }, { "label": "D", "value": "Inactivation comes from losing the potassium ion in the central cavity below the filter." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-EVE-RAS-DOMAIN", "family": "evidence_elimination", "ability": "inference", "question": "The crystal structure of the beta2 adrenergic receptor bound to an agonist and to the nucleotide-free Gs heterotrimer (3.2 A) shows the alpha-helical domain of Gs-alpha swung away from its Ras-like GTPase domain, by about 127 degrees. A nanobody, Nb35, had been added to make the complex crystallize. The attached evidence.txt gives the evidence (facts E1–E5 from Rasmussen et al., Nature 477, 549 (2011); numbers as reported in the paper). Which account of the displaced alpha-helical domain is consistent with all of these observations?", "scope": "证据取自论文，数值与观测按原文转述（不含原文段落）；只依据所给证据与通用科学知识作答，不需要也不允许查阅论文。", "inputs": [ { "name": "evidence.txt", "format": "text", "unit": "单位见各条", "text": "E1. Nb35 binds at the interface between the Gs-beta subunit and the Ras-like domain of Gs-alpha; none of its contacts on the Ras domain are residues that touch the alpha-helical domain in the nucleotide-bound structure.\nE2. Superimposing the Ras domains of the nucleotide-bound Gs-alpha structure and of the complex leaves no overlap between Nb35 and the alpha-helical domain.\nE3. Single-particle electron microscopy of the complex in detergent, without any nanobody, shows the alpha-helical domain in variable positions.\nE4. Double electron-electron resonance on a related G protein bound to light-activated rhodopsin measures distance changes of up to 20 A between the two domains.\nE5. Apyrase was used to destroy the GDP released on complex formation, since GDP or GTP analogues disrupt the high-affinity complex; deuterium exchange at the interface between the two domains increases on complex formation.\n" } ], "options": [ { "label": "A", "value": "GDP is still bound in a closed nucleotide pocket, and the apparent displacement is a modelling error." }, { "label": "B", "value": "Nb35 pushed the alpha-helical domain aside, so the displacement is an artefact of the crystallization aid." }, { "label": "C", "value": "The two domains stay together in solution; only the crystal lattice pulls them apart." }, { "label": "D", "value": "Removing the nucleotide unlocks the two domains, so the alpha-helical domain becomes mobile; the position seen in the crystal is only one of the conformations it can adopt, selected by crystal packing." } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-CU", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cubic cell of copper (Cu, fcc, COD 5000216). Treat the crystal as infinite and periodic. Around the Cu atom at fractional (0.0000, 0.0000, 0.0000), how many Cu atoms form the nearest shell, and at what distance? Distances are rounded to 0.001 Å.", "scope": "常规立方晶胞对称展开；面心立方金属。", "inputs": [ { "name": "FA-COORD-CU-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "copper (Cu, fcc, COD 5000216); cubic a = 3.61500 angstrom; 4 atoms; element x y z (fractional)\nCu 0.00000000 0.00000000 0.00000000\nCu 0.00000000 0.50000000 0.50000000\nCu 0.50000000 0.00000000 0.50000000\nCu 0.50000000 0.50000000 0.00000000\n" } ], "options": [ { "label": "A", "value": "6 at 3.615 Å" }, { "label": "B", "value": "12 at 2.556 Å" }, { "label": "C", "value": "3 at 2.556 Å" }, { "label": "D", "value": "6 at 2.556 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-CU", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of copper (Cu, fcc, COD 5000216). Use the kinematic structure factor with atomic numbers as angle-independent weights (Cu = 29). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规立方晶胞对称展开；面心立方金属。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-CU-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "copper (Cu, fcc, COD 5000216); cubic a = 3.61500 angstrom; 4 atoms; element x y z (fractional)\nCu 0.00000000 0.00000000 0.00000000\nCu 0.00000000 0.50000000 0.50000000\nCu 0.50000000 0.00000000 0.50000000\nCu 0.50000000 0.50000000 0.00000000\n" } ], "options": [ { "label": "A", "value": "24.61", "unit": "degree" }, { "label": "B", "value": "43.32", "unit": "degree" }, { "label": "C", "value": "50.45", "unit": "degree" }, { "label": "D", "value": "79.47", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-FE", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cubic cell of iron (alpha-Fe, bcc, COD 9000657). Treat the crystal as infinite and periodic. Around the Fe atom at fractional (0.0000, 0.0000, 0.0000), how many Fe atoms form the nearest shell, and at what distance? Distances are rounded to 0.001 Å.", "scope": "常规立方晶胞对称展开；体心立方金属。", "inputs": [ { "name": "FA-COORD-FE-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "iron (alpha-Fe, bcc, COD 9000657); cubic a = 2.86600 angstrom; 2 atoms; element x y z (fractional)\nFe 0.00000000 0.00000000 0.00000000\nFe 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "6 at 2.482 Å" }, { "label": "B", "value": "6 at 2.866 Å" }, { "label": "C", "value": "8 at 2.482 Å" }, { "label": "D", "value": "1 at 2.482 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-FE", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of iron (alpha-Fe, bcc, COD 9000657). Use the kinematic structure factor with atomic numbers as angle-independent weights (Fe = 26). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规立方晶胞对称展开；体心立方金属。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-FE-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "iron (alpha-Fe, bcc, COD 9000657); cubic a = 2.86600 angstrom; 2 atoms; element x y z (fractional)\nFe 0.00000000 0.00000000 0.00000000\nFe 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "22.34", "unit": "degree" }, { "label": "B", "value": "31.18", "unit": "degree" }, { "label": "C", "value": "44.68", "unit": "degree" }, { "label": "D", "value": "55.49", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-MG", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of magnesium (Mg, hcp, COD 9008506). Treat the crystal as infinite and periodic. Around the Mg atom at fractional (0.3333, 0.6667, 0.2500), how many Mg atoms lie at the shortest Mg–Mg distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "六方晶胞对称展开；密排六方金属。", "inputs": [ { "name": "FA-COORD-MG-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "magnesium (Mg, hcp, COD 9008506); cell a = 3.20927 b = 3.20927 c = 5.21033 angstrom, alpha = 90.000 beta = 90.000 gamma = 120.000 degree; 2 atoms; element x y z (fractional)\nMg 0.33333333 0.66666667 0.25000000\nMg 0.66666667 0.33333333 0.75000000\n" } ], "options": [ { "label": "A", "value": "12 at 3.197 Å" }, { "label": "B", "value": "6 at 3.209 Å" }, { "label": "C", "value": "1 at 3.197 Å" }, { "label": "D", "value": "6 at 3.197 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-MG", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of magnesium (Mg, hcp, COD 9008506). Use the kinematic structure factor with atomic numbers as angle-independent weights (Mg = 12). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "六方晶胞对称展开；密排六方金属。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-MG-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "magnesium (Mg, hcp, COD 9008506); cell a = 3.20927 b = 3.20927 c = 5.21033 angstrom, alpha = 90.000 beta = 90.000 gamma = 120.000 degree; 2 atoms; element x y z (fractional)\nMg 0.33333333 0.66666667 0.25000000\nMg 0.66666667 0.33333333 0.75000000\n" } ], "options": [ { "label": "A", "value": "16.09", "unit": "degree" }, { "label": "B", "value": "17.00", "unit": "degree" }, { "label": "C", "value": "27.78", "unit": "degree" }, { "label": "D", "value": "32.18", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-ALNI", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cubic cell of aluminium nickel (AlNi, ordered B2 alloy, COD 9008802). Treat the crystal as infinite and periodic. Around the Ni atom at fractional (0.5000, 0.5000, 0.5000), how many Al atoms form the nearest shell, and at what distance? Distances are rounded to 0.001 Å.", "scope": "常规立方晶胞对称展开；B2 有序合金。", "inputs": [ { "name": "FA-COORD-ALNI-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "aluminium nickel (AlNi, ordered B2 alloy, COD 9008802); cubic a = 2.88100 angstrom; 2 atoms; element x y z (fractional)\nAl 0.00000000 0.00000000 0.00000000\nNi 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "8 at 2.495 Å" }, { "label": "B", "value": "1 at 2.495 Å" }, { "label": "C", "value": "12 at 4.778 Å" }, { "label": "D", "value": "6 at 2.881 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-ALNI", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of aluminium nickel (AlNi, ordered B2 alloy, COD 9008802). Use the kinematic structure factor with atomic numbers as angle-independent weights (Al = 13, Ni = 28). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规立方晶胞对称展开；B2 有序合金。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-ALNI-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "aluminium nickel (AlNi, ordered B2 alloy, COD 9008802); cubic a = 2.88100 angstrom; 2 atoms; element x y z (fractional)\nAl 0.00000000 0.00000000 0.00000000\nNi 0.50000000 0.50000000 0.50000000\n" } ], "options": [ { "label": "A", "value": "31.02", "unit": "degree" }, { "label": "B", "value": "44.43", "unit": "degree" }, { "label": "C", "value": "55.17", "unit": "degree" }, { "label": "D", "value": "64.65", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-B5H9", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of pentaborane (B5H9, COD 1521678). Treat the crystal as infinite and periodic. Around the B atom at fractional (0.1076, 0.1972, 0.7671), how many B atoms lie at the shortest B–B distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "分子晶体，晶胞对称展开；只问几何，不判断成键类型。", "inputs": [ { "name": "FA-COORD-B5H9-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "pentaborane (B5H9, COD 1521678); cell a = 10.20100 b = 10.20100 c = 9.99600 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 112 atoms; element x y z (fractional)\nB 0.10760000 0.19720000 0.76710000\nB 0.10810000 0.35690000 0.70500000\nB 0.13490000 0.21680000 0.26640000\nB 0.16010000 0.32150000 0.85890000\nB 0.17520000 0.37970000 0.31780000\nB 0.19180000 0.70100000 0.95890000\nB 0.19720000 0.89240000 0.51710000\nB 0.20860000 0.71970000 0.56420000\nB 0.21680000 0.86510000 0.01640000\nB 0.24790000 0.73720000 0.11700000\nB 0.26280000 0.24790000 0.36700000\nB 0.28030000 0.20860000 0.81420000\nB 0.28070000 0.37300000 0.75080000\nB 0.29900000 0.19180000 0.20890000\nB 0.32150000 0.83990000 0.60890000\nB 0.33870000 0.35590000 0.25910000\nB 0.35590000 0.66130000 0.00910000\nB 0.35690000 0.89190000 0.45500000\nB 0.37300000 0.71930000 0.50080000\nB 0.37970000 0.82480000 0.06780000\nB 0.62030000 0.17520000 0.56780000\nB 0.62700000 0.28070000 0.00080000\nB 0.64310000 0.10810000 0.95500000\nB 0.64410000 0.33870000 0.50910000\nB 0.66130000 0.64410000 0.75910000\nB 0.67850000 0.16010000 0.10890000\nB 0.70100000 0.80820000 0.70890000\nB 0.71930000 0.62700000 0.25080000\nB 0.71970000 0.79140000 0.31420000\nB 0.73720000 0.75210000 0.86700000\nB 0.75210000 0.26280000 0.61700000\nB 0.78320000 0.13490000 0.51640000\nB 0.79140000 0.28030000 0.06420000\nB 0.80280000 0.10760000 0.01710000\nB 0.80820000 0.29900000 0.45890000\nB 0.82480000 0.62030000 0.81780000\nB 0.83990000 0.67850000 0.35890000\nB 0.86510000 0.78320000 0.76640000\nB 0.89190000 0.64310000 0.20500000\nB 0.89240000 0.80280000 0.26710000\nH 0.04200000 0.15300000 0.78100000\nH 0.04500000 0.42400000 0.66000000\nH 0.06300000 0.15400000 0.27500000\nH 0.09200000 0.25500000 0.64200000\nH 0.10100000 0.32400000 0.26100000\nH 0.11800000 0.64200000 0.93000000\nH 0.12300000 0.75700000 0.49800000\nH 0.12800000 0.35300000 0.95500000\nH 0.13100000 0.45500000 0.37100000\nH 0.14800000 0.63900000 0.64700000\nH 0.15300000 0.95800000 0.53100000\nH 0.15400000 0.93700000 0.02500000\nH 0.18600000 0.81300000 0.91200000\nH 0.18700000 0.18600000 0.16200000\nH 0.19700000 0.38400000 0.64000000\nH 0.21600000 0.71200000 0.22400000\nH 0.24300000 0.12300000 0.74800000\nH 0.25500000 0.90800000 0.39200000\nH 0.26700000 0.42400000 0.24000000\nH 0.27400000 0.66100000 0.48400000\nH 0.28800000 0.21600000 0.47400000\nH 0.29700000 0.66300000 0.89900000\nH 0.32400000 0.89900000 0.01100000\nH 0.33700000 0.29700000 0.14900000\nH 0.33900000 0.27400000 0.73400000\nH 0.34700000 0.48300000 0.73200000\nH 0.35300000 0.87200000 0.70500000\nH 0.35800000 0.11800000 0.18000000\nH 0.36100000 0.14800000 0.89700000\nH 0.38400000 0.80300000 0.39000000\nH 0.40300000 0.59400000 0.01000000\nH 0.40600000 0.40300000 0.26000000\nH 0.42400000 0.73300000 0.99000000\nH 0.42400000 0.95500000 0.41000000\nH 0.45500000 0.86900000 0.12100000\nH 0.48300000 0.65300000 0.48200000\nH 0.51700000 0.34700000 0.98200000\nH 0.54500000 0.13100000 0.62100000\nH 0.57600000 0.04500000 0.91000000\nH 0.57600000 0.26700000 0.49000000\nH 0.59400000 0.59700000 0.76000000\nH 0.59700000 0.40600000 0.51000000\nH 0.61600000 0.19700000 0.89000000\nH 0.63900000 0.85200000 0.39700000\nH 0.64200000 0.88200000 0.68000000\nH 0.64700000 0.12800000 0.20500000\nH 0.65300000 0.51700000 0.23200000\nH 0.66100000 0.72600000 0.23400000\nH 0.66300000 0.70300000 0.64900000\nH 0.67600000 0.10100000 0.51100000\nH 0.70300000 0.33700000 0.39900000\nH 0.71200000 0.78400000 0.97400000\nH 0.72600000 0.33900000 0.98400000\nH 0.73300000 0.57600000 0.74000000\nH 0.74500000 0.09200000 0.89200000\nH 0.75700000 0.87700000 0.24800000\nH 0.78400000 0.28800000 0.72400000\nH 0.80300000 0.61600000 0.14000000\nH 0.81300000 0.81400000 0.66200000\nH 0.81400000 0.18700000 0.41200000\nH 0.84600000 0.06300000 0.52500000\nH 0.84700000 0.04200000 0.03100000\nH 0.85200000 0.36100000 0.14700000\nH 0.86900000 0.54500000 0.87100000\nH 0.87200000 0.64700000 0.45500000\nH 0.87700000 0.24300000 0.99800000\nH 0.88200000 0.35800000 0.43000000\nH 0.89900000 0.67600000 0.76100000\nH 0.90800000 0.74500000 0.14200000\nH 0.93700000 0.84600000 0.77500000\nH 0.95500000 0.57600000 0.16000000\nH 0.95800000 0.84700000 0.28100000\n" } ], "options": [ { "label": "A", "value": "2 at 1.654 Å" }, { "label": "B", "value": "1 at 1.654 Å" }, { "label": "C", "value": "1 at 1.743 Å" }, { "label": "D", "value": "3 at 1.654 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-B5H9", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of pentaborane (B5H9, COD 1521678). Use the kinematic structure factor with atomic numbers as angle-independent weights (B = 5, H = 1). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "分子晶体，晶胞对称展开；只问几何，不判断成键类型。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-B5H9-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "pentaborane (B5H9, COD 1521678); cell a = 10.20100 b = 10.20100 c = 9.99600 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 112 atoms; element x y z (fractional)\nB 0.10760000 0.19720000 0.76710000\nB 0.10810000 0.35690000 0.70500000\nB 0.13490000 0.21680000 0.26640000\nB 0.16010000 0.32150000 0.85890000\nB 0.17520000 0.37970000 0.31780000\nB 0.19180000 0.70100000 0.95890000\nB 0.19720000 0.89240000 0.51710000\nB 0.20860000 0.71970000 0.56420000\nB 0.21680000 0.86510000 0.01640000\nB 0.24790000 0.73720000 0.11700000\nB 0.26280000 0.24790000 0.36700000\nB 0.28030000 0.20860000 0.81420000\nB 0.28070000 0.37300000 0.75080000\nB 0.29900000 0.19180000 0.20890000\nB 0.32150000 0.83990000 0.60890000\nB 0.33870000 0.35590000 0.25910000\nB 0.35590000 0.66130000 0.00910000\nB 0.35690000 0.89190000 0.45500000\nB 0.37300000 0.71930000 0.50080000\nB 0.37970000 0.82480000 0.06780000\nB 0.62030000 0.17520000 0.56780000\nB 0.62700000 0.28070000 0.00080000\nB 0.64310000 0.10810000 0.95500000\nB 0.64410000 0.33870000 0.50910000\nB 0.66130000 0.64410000 0.75910000\nB 0.67850000 0.16010000 0.10890000\nB 0.70100000 0.80820000 0.70890000\nB 0.71930000 0.62700000 0.25080000\nB 0.71970000 0.79140000 0.31420000\nB 0.73720000 0.75210000 0.86700000\nB 0.75210000 0.26280000 0.61700000\nB 0.78320000 0.13490000 0.51640000\nB 0.79140000 0.28030000 0.06420000\nB 0.80280000 0.10760000 0.01710000\nB 0.80820000 0.29900000 0.45890000\nB 0.82480000 0.62030000 0.81780000\nB 0.83990000 0.67850000 0.35890000\nB 0.86510000 0.78320000 0.76640000\nB 0.89190000 0.64310000 0.20500000\nB 0.89240000 0.80280000 0.26710000\nH 0.04200000 0.15300000 0.78100000\nH 0.04500000 0.42400000 0.66000000\nH 0.06300000 0.15400000 0.27500000\nH 0.09200000 0.25500000 0.64200000\nH 0.10100000 0.32400000 0.26100000\nH 0.11800000 0.64200000 0.93000000\nH 0.12300000 0.75700000 0.49800000\nH 0.12800000 0.35300000 0.95500000\nH 0.13100000 0.45500000 0.37100000\nH 0.14800000 0.63900000 0.64700000\nH 0.15300000 0.95800000 0.53100000\nH 0.15400000 0.93700000 0.02500000\nH 0.18600000 0.81300000 0.91200000\nH 0.18700000 0.18600000 0.16200000\nH 0.19700000 0.38400000 0.64000000\nH 0.21600000 0.71200000 0.22400000\nH 0.24300000 0.12300000 0.74800000\nH 0.25500000 0.90800000 0.39200000\nH 0.26700000 0.42400000 0.24000000\nH 0.27400000 0.66100000 0.48400000\nH 0.28800000 0.21600000 0.47400000\nH 0.29700000 0.66300000 0.89900000\nH 0.32400000 0.89900000 0.01100000\nH 0.33700000 0.29700000 0.14900000\nH 0.33900000 0.27400000 0.73400000\nH 0.34700000 0.48300000 0.73200000\nH 0.35300000 0.87200000 0.70500000\nH 0.35800000 0.11800000 0.18000000\nH 0.36100000 0.14800000 0.89700000\nH 0.38400000 0.80300000 0.39000000\nH 0.40300000 0.59400000 0.01000000\nH 0.40600000 0.40300000 0.26000000\nH 0.42400000 0.73300000 0.99000000\nH 0.42400000 0.95500000 0.41000000\nH 0.45500000 0.86900000 0.12100000\nH 0.48300000 0.65300000 0.48200000\nH 0.51700000 0.34700000 0.98200000\nH 0.54500000 0.13100000 0.62100000\nH 0.57600000 0.04500000 0.91000000\nH 0.57600000 0.26700000 0.49000000\nH 0.59400000 0.59700000 0.76000000\nH 0.59700000 0.40600000 0.51000000\nH 0.61600000 0.19700000 0.89000000\nH 0.63900000 0.85200000 0.39700000\nH 0.64200000 0.88200000 0.68000000\nH 0.64700000 0.12800000 0.20500000\nH 0.65300000 0.51700000 0.23200000\nH 0.66100000 0.72600000 0.23400000\nH 0.66300000 0.70300000 0.64900000\nH 0.67600000 0.10100000 0.51100000\nH 0.70300000 0.33700000 0.39900000\nH 0.71200000 0.78400000 0.97400000\nH 0.72600000 0.33900000 0.98400000\nH 0.73300000 0.57600000 0.74000000\nH 0.74500000 0.09200000 0.89200000\nH 0.75700000 0.87700000 0.24800000\nH 0.78400000 0.28800000 0.72400000\nH 0.80300000 0.61600000 0.14000000\nH 0.81300000 0.81400000 0.66200000\nH 0.81400000 0.18700000 0.41200000\nH 0.84600000 0.06300000 0.52500000\nH 0.84700000 0.04200000 0.03100000\nH 0.85200000 0.36100000 0.14700000\nH 0.86900000 0.54500000 0.87100000\nH 0.87200000 0.64700000 0.45500000\nH 0.87700000 0.24300000 0.99800000\nH 0.88200000 0.35800000 0.43000000\nH 0.89900000 0.67600000 0.76100000\nH 0.90800000 0.74500000 0.14200000\nH 0.93700000 0.84600000 0.77500000\nH 0.95500000 0.57600000 0.16000000\nH 0.95800000 0.84700000 0.28100000\n" } ], "options": [ { "label": "A", "value": "4.33", "unit": "degree" }, { "label": "B", "value": "8.66", "unit": "degree" }, { "label": "C", "value": "17.37", "unit": "degree" }, { "label": "D", "value": "21.61", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-K2CUF4", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of potassium copper fluoride (K2CuF4, COD 1527502). Treat the crystal as infinite and periodic. Around the Cu atom at fractional (0.0000, 0.0000, 0.0000), how many F atoms lie at the shortest Cu–F distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "晶胞对称展开；层状 Jahn–Teller 体系，只问最近壳层几何。", "inputs": [ { "name": "FA-COORD-K2CUF4-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "potassium copper fluoride (K2CuF4, COD 1527502); cell a = 4.14700 b = 4.14700 c = 12.73000 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 14 atoms; element x y z (fractional)\nCu 0.00000000 0.00000000 0.00000000\nCu 0.50000000 0.50000000 0.50000000\nF 0.00000000 0.00000000 0.15230000\nF 0.00000000 0.00000000 0.84770000\nF 0.00000000 0.50000000 0.00000000\nF 0.00000000 0.50000000 0.50000000\nF 0.50000000 0.00000000 0.00000000\nF 0.50000000 0.00000000 0.50000000\nF 0.50000000 0.50000000 0.34770000\nF 0.50000000 0.50000000 0.65230000\nK 0.00000000 0.00000000 0.35690000\nK 0.00000000 0.00000000 0.64310000\nK 0.50000000 0.50000000 0.14310000\nK 0.50000000 0.50000000 0.85690000\n" } ], "options": [ { "label": "A", "value": "4 at 2.074 Å" }, { "label": "B", "value": "1 at 1.939 Å" }, { "label": "C", "value": "2 at 1.939 Å" }, { "label": "D", "value": "6 at 1.939 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-K2CUF4", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of potassium copper fluoride (K2CuF4, COD 1527502). Use the kinematic structure factor with atomic numbers as angle-independent weights (Cu = 29, F = 9, K = 19). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "晶胞对称展开；层状 Jahn–Teller 体系，只问最近壳层几何。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-K2CUF4-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "potassium copper fluoride (K2CuF4, COD 1527502); cell a = 4.14700 b = 4.14700 c = 12.73000 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 14 atoms; element x y z (fractional)\nCu 0.00000000 0.00000000 0.00000000\nCu 0.50000000 0.50000000 0.50000000\nF 0.00000000 0.00000000 0.15230000\nF 0.00000000 0.00000000 0.84770000\nF 0.00000000 0.50000000 0.00000000\nF 0.00000000 0.50000000 0.50000000\nF 0.50000000 0.00000000 0.00000000\nF 0.50000000 0.00000000 0.50000000\nF 0.50000000 0.50000000 0.34770000\nF 0.50000000 0.50000000 0.65230000\nK 0.00000000 0.00000000 0.35690000\nK 0.00000000 0.00000000 0.64310000\nK 0.50000000 0.50000000 0.14310000\nK 0.50000000 0.50000000 0.85690000\n" } ], "options": [ { "label": "A", "value": "6.94", "unit": "degree" }, { "label": "B", "value": "13.90", "unit": "degree" }, { "label": "C", "value": "28.01", "unit": "degree" }, { "label": "D", "value": "43.62", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-MN2CO10", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of dimanganese decacarbonyl (Mn2(CO)10, COD 2103865). Treat the crystal as infinite and periodic. Around the Mn atom at fractional (0.1544, 0.2366, 0.9309), how many C atoms lie at the shortest Mn–C distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "分子晶体，晶胞对称展开；只问几何，不判断金属–金属键。", "inputs": [ { "name": "FA-COORD-MN2CO10-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "dimanganese decacarbonyl (Mn2(CO)10, COD 2103865); cell a = 14.12570 b = 6.87990 c = 14.31210 angstrom, alpha = 90.000 beta = 105.078 gamma = 90.000 degree; 88 atoms; element x y z (fractional)\nC 0.03876000 0.24531000 0.83760000\nC 0.03876000 0.25469000 0.33760000\nC 0.10708000 0.15475000 0.52889000\nC 0.10708000 0.34525000 0.02889000\nC 0.12660000 0.50467000 0.47536000\nC 0.12660000 0.99533000 0.97536000\nC 0.19074000 0.01652000 0.39835000\nC 0.19074000 0.48348000 0.89835000\nC 0.22220000 0.11905000 0.85092000\nC 0.22220000 0.38095000 0.35092000\nC 0.27780000 0.11905000 0.14908000\nC 0.27780000 0.38095000 0.64908000\nC 0.30926000 0.01652000 0.60165000\nC 0.30926000 0.48348000 0.10165000\nC 0.37340000 0.50467000 0.52464000\nC 0.37340000 0.99533000 0.02464000\nC 0.39292000 0.15475000 0.47111000\nC 0.39292000 0.34525000 0.97111000\nC 0.46124000 0.24531000 0.16240000\nC 0.46124000 0.25469000 0.66240000\nC 0.53876000 0.74531000 0.33760000\nC 0.53876000 0.75469000 0.83760000\nC 0.60708000 0.65475000 0.02889000\nC 0.60708000 0.84525000 0.52889000\nC 0.62660000 0.00467000 0.97536000\nC 0.62660000 0.49533000 0.47536000\nC 0.69074000 0.51652000 0.89835000\nC 0.69074000 0.98348000 0.39835000\nC 0.72220000 0.61905000 0.35092000\nC 0.72220000 0.88095000 0.85092000\nC 0.77780000 0.61905000 0.64908000\nC 0.77780000 0.88095000 0.14908000\nC 0.80926000 0.51652000 0.10165000\nC 0.80926000 0.98348000 0.60165000\nC 0.87340000 0.00467000 0.02464000\nC 0.87340000 0.49533000 0.52464000\nC 0.89292000 0.65475000 0.97111000\nC 0.89292000 0.84525000 0.47111000\nC 0.96124000 0.74531000 0.66240000\nC 0.96124000 0.75469000 0.16240000\nMn 0.15439200 0.23658700 0.93093600\nMn 0.15439200 0.26341300 0.43093600\nMn 0.34560800 0.23658700 0.06906400\nMn 0.34560800 0.26341300 0.56906400\nMn 0.65439200 0.73658700 0.43093600\nMn 0.65439200 0.76341300 0.93093600\nMn 0.84560800 0.73658700 0.56906400\nMn 0.84560800 0.76341300 0.06906400\nO 0.03285000 0.74919000 0.22218000\nO 0.03285000 0.75081000 0.72218000\nO 0.07769000 0.09322000 0.58994000\nO 0.07769000 0.40678000 0.08994000\nO 0.10439000 0.64901000 0.50299000\nO 0.10439000 0.85099000 0.00299000\nO 0.21108000 0.63559000 0.87908000\nO 0.21108000 0.86441000 0.37908000\nO 0.23744000 0.04643000 0.19924000\nO 0.23744000 0.45357000 0.69924000\nO 0.26256000 0.04643000 0.80076000\nO 0.26256000 0.45357000 0.30076000\nO 0.28892000 0.63559000 0.12092000\nO 0.28892000 0.86441000 0.62092000\nO 0.39561000 0.64901000 0.49701000\nO 0.39561000 0.85099000 0.99701000\nO 0.42231000 0.09322000 0.41006000\nO 0.42231000 0.40678000 0.91006000\nO 0.46715000 0.74919000 0.77782000\nO 0.46715000 0.75081000 0.27782000\nO 0.53285000 0.24919000 0.72218000\nO 0.53285000 0.25081000 0.22218000\nO 0.57769000 0.59322000 0.08994000\nO 0.57769000 0.90678000 0.58994000\nO 0.60439000 0.14901000 0.00299000\nO 0.60439000 0.35099000 0.50299000\nO 0.71108000 0.13559000 0.37908000\nO 0.71108000 0.36441000 0.87908000\nO 0.73744000 0.54643000 0.69924000\nO 0.73744000 0.95357000 0.19924000\nO 0.76256000 0.54643000 0.30076000\nO 0.76256000 0.95357000 0.80076000\nO 0.78892000 0.13559000 0.62092000\nO 0.78892000 0.36441000 0.12092000\nO 0.89561000 0.14901000 0.99701000\nO 0.89561000 0.35099000 0.49701000\nO 0.92231000 0.59322000 0.91006000\nO 0.92231000 0.90678000 0.41006000\nO 0.96715000 0.24919000 0.27782000\nO 0.96715000 0.25081000 0.77782000\n" } ], "options": [ { "label": "A", "value": "1 at 2.903 Å" }, { "label": "B", "value": "1 at 1.856 Å" }, { "label": "C", "value": "5 at 1.822 Å" }, { "label": "D", "value": "1 at 1.822 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-MN2CO10", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of dimanganese decacarbonyl (Mn2(CO)10, COD 2103865). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, Mn = 25, O = 8). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "分子晶体，晶胞对称展开；只问几何，不判断金属–金属键。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-MN2CO10-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "dimanganese decacarbonyl (Mn2(CO)10, COD 2103865); cell a = 14.12570 b = 6.87990 c = 14.31210 angstrom, alpha = 90.000 beta = 105.078 gamma = 90.000 degree; 88 atoms; element x y z (fractional)\nC 0.03876000 0.24531000 0.83760000\nC 0.03876000 0.25469000 0.33760000\nC 0.10708000 0.15475000 0.52889000\nC 0.10708000 0.34525000 0.02889000\nC 0.12660000 0.50467000 0.47536000\nC 0.12660000 0.99533000 0.97536000\nC 0.19074000 0.01652000 0.39835000\nC 0.19074000 0.48348000 0.89835000\nC 0.22220000 0.11905000 0.85092000\nC 0.22220000 0.38095000 0.35092000\nC 0.27780000 0.11905000 0.14908000\nC 0.27780000 0.38095000 0.64908000\nC 0.30926000 0.01652000 0.60165000\nC 0.30926000 0.48348000 0.10165000\nC 0.37340000 0.50467000 0.52464000\nC 0.37340000 0.99533000 0.02464000\nC 0.39292000 0.15475000 0.47111000\nC 0.39292000 0.34525000 0.97111000\nC 0.46124000 0.24531000 0.16240000\nC 0.46124000 0.25469000 0.66240000\nC 0.53876000 0.74531000 0.33760000\nC 0.53876000 0.75469000 0.83760000\nC 0.60708000 0.65475000 0.02889000\nC 0.60708000 0.84525000 0.52889000\nC 0.62660000 0.00467000 0.97536000\nC 0.62660000 0.49533000 0.47536000\nC 0.69074000 0.51652000 0.89835000\nC 0.69074000 0.98348000 0.39835000\nC 0.72220000 0.61905000 0.35092000\nC 0.72220000 0.88095000 0.85092000\nC 0.77780000 0.61905000 0.64908000\nC 0.77780000 0.88095000 0.14908000\nC 0.80926000 0.51652000 0.10165000\nC 0.80926000 0.98348000 0.60165000\nC 0.87340000 0.00467000 0.02464000\nC 0.87340000 0.49533000 0.52464000\nC 0.89292000 0.65475000 0.97111000\nC 0.89292000 0.84525000 0.47111000\nC 0.96124000 0.74531000 0.66240000\nC 0.96124000 0.75469000 0.16240000\nMn 0.15439200 0.23658700 0.93093600\nMn 0.15439200 0.26341300 0.43093600\nMn 0.34560800 0.23658700 0.06906400\nMn 0.34560800 0.26341300 0.56906400\nMn 0.65439200 0.73658700 0.43093600\nMn 0.65439200 0.76341300 0.93093600\nMn 0.84560800 0.73658700 0.56906400\nMn 0.84560800 0.76341300 0.06906400\nO 0.03285000 0.74919000 0.22218000\nO 0.03285000 0.75081000 0.72218000\nO 0.07769000 0.09322000 0.58994000\nO 0.07769000 0.40678000 0.08994000\nO 0.10439000 0.64901000 0.50299000\nO 0.10439000 0.85099000 0.00299000\nO 0.21108000 0.63559000 0.87908000\nO 0.21108000 0.86441000 0.37908000\nO 0.23744000 0.04643000 0.19924000\nO 0.23744000 0.45357000 0.69924000\nO 0.26256000 0.04643000 0.80076000\nO 0.26256000 0.45357000 0.30076000\nO 0.28892000 0.63559000 0.12092000\nO 0.28892000 0.86441000 0.62092000\nO 0.39561000 0.64901000 0.49701000\nO 0.39561000 0.85099000 0.99701000\nO 0.42231000 0.09322000 0.41006000\nO 0.42231000 0.40678000 0.91006000\nO 0.46715000 0.74919000 0.77782000\nO 0.46715000 0.75081000 0.27782000\nO 0.53285000 0.24919000 0.72218000\nO 0.53285000 0.25081000 0.22218000\nO 0.57769000 0.59322000 0.08994000\nO 0.57769000 0.90678000 0.58994000\nO 0.60439000 0.14901000 0.00299000\nO 0.60439000 0.35099000 0.50299000\nO 0.71108000 0.13559000 0.37908000\nO 0.71108000 0.36441000 0.87908000\nO 0.73744000 0.54643000 0.69924000\nO 0.73744000 0.95357000 0.19924000\nO 0.76256000 0.54643000 0.30076000\nO 0.76256000 0.95357000 0.80076000\nO 0.78892000 0.13559000 0.62092000\nO 0.78892000 0.36441000 0.12092000\nO 0.89561000 0.14901000 0.99701000\nO 0.89561000 0.35099000 0.49701000\nO 0.92231000 0.59322000 0.91006000\nO 0.92231000 0.90678000 0.41006000\nO 0.96715000 0.24919000 0.27782000\nO 0.96715000 0.25081000 0.77782000\n" } ], "options": [ { "label": "A", "value": "6.25", "unit": "degree" }, { "label": "B", "value": "6.39", "unit": "degree" }, { "label": "C", "value": "12.80", "unit": "degree" }, { "label": "D", "value": "32.13", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-PARA-I", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of paracetamol form I (monoclinic, COD 2104364). Treat the crystal as infinite and periodic. Around the O atom at fractional (0.1466, 0.5057, 0.1914), how many C atoms lie at the shortest O–C distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "分子晶体，晶胞对称展开；多晶型之一。", "inputs": [ { "name": "FA-COORD-PARA-I-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "paracetamol form I (monoclinic, COD 2104364); cell a = 7.09150 b = 9.21490 c = 11.60150 angstrom, alpha = 90.000 beta = 97.865 gamma = 90.000 degree; 80 atoms; element x y z (fractional)\nC 0.03765000 0.32839000 0.44549000\nC 0.05982000 0.23486000 0.54034000\nC 0.08812000 0.85734000 0.43830000\nC 0.09272000 0.10118000 0.17619000\nC 0.13386000 0.66916000 0.62961000\nC 0.17867000 0.01424000 0.28039000\nC 0.21954000 0.26301000 0.89018000\nC 0.24178000 0.35716000 0.98505000\nC 0.25822000 0.85716000 0.51495000\nC 0.28046000 0.76301000 0.60982000\nC 0.32133000 0.51424000 0.21961000\nC 0.36614000 0.16916000 0.87039000\nC 0.40728000 0.60118000 0.32381000\nC 0.41188000 0.35734000 0.06170000\nC 0.44018000 0.73486000 0.95966000\nC 0.46235000 0.82839000 0.05451000\nC 0.53765000 0.17161000 0.94549000\nC 0.55982000 0.26514000 0.04034000\nC 0.58812000 0.64266000 0.93830000\nC 0.59272000 0.39882000 0.67619000\nC 0.63386000 0.83084000 0.12961000\nC 0.67867000 0.48576000 0.78039000\nC 0.71954000 0.23699000 0.39018000\nC 0.74178000 0.14284000 0.48505000\nC 0.75822000 0.64284000 0.01495000\nC 0.78046000 0.73699000 0.10982000\nC 0.82133000 0.98576000 0.71961000\nC 0.86614000 0.33084000 0.37039000\nC 0.90728000 0.89882000 0.82381000\nC 0.91188000 0.14266000 0.56170000\nC 0.94018000 0.76514000 0.45966000\nC 0.96235000 0.67161000 0.55451000\nH 0.04080000 0.91530000 0.84530000\nH 0.04750000 0.54180000 0.74290000\nH 0.07320000 0.04170000 0.68730000\nH 0.09790000 0.26370000 0.83360000\nH 0.10340000 0.20610000 0.19160000\nH 0.14180000 0.42470000 0.99660000\nH 0.14450000 0.39100000 0.43200000\nH 0.16450000 0.08570000 0.11230000\nH 0.18050000 0.23250000 0.59480000\nH 0.31950000 0.73250000 0.90520000\nH 0.33550000 0.58570000 0.38770000\nH 0.35550000 0.89100000 0.06800000\nH 0.35820000 0.92470000 0.50340000\nH 0.39660000 0.70610000 0.30840000\nH 0.40210000 0.76370000 0.66640000\nH 0.42680000 0.54170000 0.81270000\nH 0.45250000 0.04180000 0.75710000\nH 0.45920000 0.41530000 0.65470000\nH 0.54080000 0.58470000 0.34530000\nH 0.54750000 0.95820000 0.24290000\nH 0.57320000 0.45830000 0.18730000\nH 0.59790000 0.23630000 0.33360000\nH 0.60340000 0.29390000 0.69160000\nH 0.64180000 0.07530000 0.49660000\nH 0.64450000 0.10900000 0.93200000\nH 0.66450000 0.41430000 0.61230000\nH 0.68050000 0.26750000 0.09480000\nH 0.81950000 0.76750000 0.40520000\nH 0.83550000 0.91430000 0.88770000\nH 0.85550000 0.60900000 0.56800000\nH 0.85820000 0.57530000 0.00340000\nH 0.89660000 0.79390000 0.80840000\nH 0.90210000 0.73630000 0.16640000\nH 0.92680000 0.95830000 0.31270000\nH 0.95250000 0.45820000 0.25710000\nH 0.95920000 0.08470000 0.15470000\nN 0.05195000 0.94871000 0.33961000\nN 0.44805000 0.44871000 0.16039000\nN 0.55195000 0.55129000 0.83961000\nN 0.94805000 0.05129000 0.66039000\nO 0.14663000 0.50573000 0.19136000\nO 0.16427000 0.57679000 0.72264000\nO 0.33573000 0.07679000 0.77736000\nO 0.35337000 0.00573000 0.30864000\nO 0.64663000 0.99427000 0.69136000\nO 0.66427000 0.92321000 0.22264000\nO 0.83573000 0.42321000 0.27736000\nO 0.85337000 0.49427000 0.80864000\n" } ], "options": [ { "label": "A", "value": "1 at 1.240 Å" }, { "label": "B", "value": "1 at 2.653 Å" }, { "label": "C", "value": "2 at 1.240 Å" }, { "label": "D", "value": "1 at 2.403 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-PARA-I", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of paracetamol form I (monoclinic, COD 2104364). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, H = 1, N = 7, O = 8). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "分子晶体，晶胞对称展开；多晶型之一。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-PARA-I-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "paracetamol form I (monoclinic, COD 2104364); cell a = 7.09150 b = 9.21490 c = 11.60150 angstrom, alpha = 90.000 beta = 97.865 gamma = 90.000 degree; 80 atoms; element x y z (fractional)\nC 0.03765000 0.32839000 0.44549000\nC 0.05982000 0.23486000 0.54034000\nC 0.08812000 0.85734000 0.43830000\nC 0.09272000 0.10118000 0.17619000\nC 0.13386000 0.66916000 0.62961000\nC 0.17867000 0.01424000 0.28039000\nC 0.21954000 0.26301000 0.89018000\nC 0.24178000 0.35716000 0.98505000\nC 0.25822000 0.85716000 0.51495000\nC 0.28046000 0.76301000 0.60982000\nC 0.32133000 0.51424000 0.21961000\nC 0.36614000 0.16916000 0.87039000\nC 0.40728000 0.60118000 0.32381000\nC 0.41188000 0.35734000 0.06170000\nC 0.44018000 0.73486000 0.95966000\nC 0.46235000 0.82839000 0.05451000\nC 0.53765000 0.17161000 0.94549000\nC 0.55982000 0.26514000 0.04034000\nC 0.58812000 0.64266000 0.93830000\nC 0.59272000 0.39882000 0.67619000\nC 0.63386000 0.83084000 0.12961000\nC 0.67867000 0.48576000 0.78039000\nC 0.71954000 0.23699000 0.39018000\nC 0.74178000 0.14284000 0.48505000\nC 0.75822000 0.64284000 0.01495000\nC 0.78046000 0.73699000 0.10982000\nC 0.82133000 0.98576000 0.71961000\nC 0.86614000 0.33084000 0.37039000\nC 0.90728000 0.89882000 0.82381000\nC 0.91188000 0.14266000 0.56170000\nC 0.94018000 0.76514000 0.45966000\nC 0.96235000 0.67161000 0.55451000\nH 0.04080000 0.91530000 0.84530000\nH 0.04750000 0.54180000 0.74290000\nH 0.07320000 0.04170000 0.68730000\nH 0.09790000 0.26370000 0.83360000\nH 0.10340000 0.20610000 0.19160000\nH 0.14180000 0.42470000 0.99660000\nH 0.14450000 0.39100000 0.43200000\nH 0.16450000 0.08570000 0.11230000\nH 0.18050000 0.23250000 0.59480000\nH 0.31950000 0.73250000 0.90520000\nH 0.33550000 0.58570000 0.38770000\nH 0.35550000 0.89100000 0.06800000\nH 0.35820000 0.92470000 0.50340000\nH 0.39660000 0.70610000 0.30840000\nH 0.40210000 0.76370000 0.66640000\nH 0.42680000 0.54170000 0.81270000\nH 0.45250000 0.04180000 0.75710000\nH 0.45920000 0.41530000 0.65470000\nH 0.54080000 0.58470000 0.34530000\nH 0.54750000 0.95820000 0.24290000\nH 0.57320000 0.45830000 0.18730000\nH 0.59790000 0.23630000 0.33360000\nH 0.60340000 0.29390000 0.69160000\nH 0.64180000 0.07530000 0.49660000\nH 0.64450000 0.10900000 0.93200000\nH 0.66450000 0.41430000 0.61230000\nH 0.68050000 0.26750000 0.09480000\nH 0.81950000 0.76750000 0.40520000\nH 0.83550000 0.91430000 0.88770000\nH 0.85550000 0.60900000 0.56800000\nH 0.85820000 0.57530000 0.00340000\nH 0.89660000 0.79390000 0.80840000\nH 0.90210000 0.73630000 0.16640000\nH 0.92680000 0.95830000 0.31270000\nH 0.95250000 0.45820000 0.25710000\nH 0.95920000 0.08470000 0.15470000\nN 0.05195000 0.94871000 0.33961000\nN 0.44805000 0.44871000 0.16039000\nN 0.55195000 0.55129000 0.83961000\nN 0.94805000 0.05129000 0.66039000\nO 0.14663000 0.50573000 0.19136000\nO 0.16427000 0.57679000 0.72264000\nO 0.33573000 0.07679000 0.77736000\nO 0.35337000 0.00573000 0.30864000\nO 0.64663000 0.99427000 0.69136000\nO 0.66427000 0.92321000 0.22264000\nO 0.83573000 0.42321000 0.27736000\nO 0.85337000 0.49427000 0.80864000\n" } ], "options": [ { "label": "A", "value": "12.30", "unit": "degree" }, { "label": "B", "value": "13.83", "unit": "degree" }, { "label": "C", "value": "17.67", "unit": "degree" }, { "label": "D", "value": "24.75", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-PARA-II", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of paracetamol form II (orthorhombic, COD 2105052). Treat the crystal as infinite and periodic. Around the O atom at fractional (0.1032, 0.7285, 0.5030), how many C atoms lie at the shortest O–C distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "分子晶体，晶胞对称展开；与 I 型同化合物、不同堆积。", "inputs": [ { "name": "FA-COORD-PARA-II-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "paracetamol form II (orthorhombic, COD 2105052); cell a = 11.82370 b = 7.39710 c = 17.15260 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 160 atoms; element x y z (fractional)\nC 0.00639000 0.73910000 0.98041000\nC 0.00639000 0.76090000 0.48041000\nC 0.01126000 0.62950000 0.77173000\nC 0.01126000 0.87050000 0.27173000\nC 0.05363000 0.70800000 0.83894000\nC 0.05363000 0.79200000 0.33894000\nC 0.07201000 0.63410000 0.70309000\nC 0.07201000 0.86590000 0.20309000\nC 0.09303000 0.23070000 0.46541000\nC 0.09303000 0.26930000 0.96541000\nC 0.16057000 0.71270000 0.33699000\nC 0.16057000 0.78730000 0.83699000\nC 0.17645000 0.71910000 0.70051000\nC 0.17645000 0.78090000 0.20051000\nC 0.22081000 0.70760000 0.26808000\nC 0.22081000 0.79240000 0.76808000\nC 0.27919000 0.29240000 0.76808000\nC 0.27919000 0.20760000 0.26808000\nC 0.32355000 0.21910000 0.70051000\nC 0.32355000 0.28090000 0.20051000\nC 0.33943000 0.21270000 0.33699000\nC 0.33943000 0.28730000 0.83699000\nC 0.40697000 0.73070000 0.46541000\nC 0.40697000 0.76930000 0.96541000\nC 0.42799000 0.13410000 0.70309000\nC 0.42799000 0.36590000 0.20309000\nC 0.44637000 0.20800000 0.83894000\nC 0.44637000 0.29200000 0.33894000\nC 0.48874000 0.37050000 0.27173000\nC 0.48874000 0.12950000 0.77173000\nC 0.49361000 0.23910000 0.98041000\nC 0.49361000 0.26090000 0.48041000\nC 0.50639000 0.73910000 0.51959000\nC 0.50639000 0.76090000 0.01959000\nC 0.51126000 0.62950000 0.72827000\nC 0.51126000 0.87050000 0.22827000\nC 0.55363000 0.70800000 0.66106000\nC 0.55363000 0.79200000 0.16106000\nC 0.57201000 0.63410000 0.79691000\nC 0.57201000 0.86590000 0.29691000\nC 0.59303000 0.23070000 0.03459000\nC 0.59303000 0.26930000 0.53459000\nC 0.66057000 0.71270000 0.16301000\nC 0.66057000 0.78730000 0.66301000\nC 0.67645000 0.71910000 0.79949000\nC 0.67645000 0.78090000 0.29949000\nC 0.72081000 0.70760000 0.23192000\nC 0.72081000 0.79240000 0.73192000\nC 0.77919000 0.20760000 0.23192000\nC 0.77919000 0.29240000 0.73192000\nC 0.82355000 0.21910000 0.79949000\nC 0.82355000 0.28090000 0.29949000\nC 0.83943000 0.21270000 0.16301000\nC 0.83943000 0.28730000 0.66301000\nC 0.90697000 0.73070000 0.03459000\nC 0.90697000 0.76930000 0.53459000\nC 0.92799000 0.13410000 0.79691000\nC 0.92799000 0.36590000 0.29691000\nC 0.94637000 0.20800000 0.66106000\nC 0.94637000 0.29200000 0.16106000\nC 0.98874000 0.12950000 0.72827000\nC 0.98874000 0.37050000 0.22827000\nC 0.99361000 0.23910000 0.51959000\nC 0.99361000 0.26090000 0.01959000\nH 0.04260000 0.57500000 0.65590000\nH 0.04260000 0.92500000 0.15590000\nH 0.06370000 0.07000000 0.72680000\nH 0.06370000 0.43000000 0.22680000\nH 0.06900000 0.19400000 0.41570000\nH 0.06900000 0.30600000 0.91570000\nH 0.08910000 0.19000000 0.60630000\nH 0.08910000 0.31000000 0.10630000\nH 0.12600000 0.15400000 0.95740000\nH 0.12600000 0.34600000 0.45740000\nH 0.15600000 0.16200000 0.48360000\nH 0.15600000 0.33800000 0.98360000\nH 0.18800000 0.72100000 0.59020000\nH 0.18800000 0.77900000 0.09020000\nH 0.19080000 0.66000000 0.38230000\nH 0.19080000 0.84000000 0.88230000\nH 0.20680000 0.15300000 0.26580000\nH 0.20680000 0.34700000 0.76580000\nH 0.29320000 0.65300000 0.26580000\nH 0.29320000 0.84700000 0.76580000\nH 0.30920000 0.16000000 0.38230000\nH 0.30920000 0.34000000 0.88230000\nH 0.31200000 0.22100000 0.59020000\nH 0.31200000 0.27900000 0.09020000\nH 0.34400000 0.66200000 0.48360000\nH 0.34400000 0.83800000 0.98360000\nH 0.37400000 0.65400000 0.95740000\nH 0.37400000 0.84600000 0.45740000\nH 0.41090000 0.69000000 0.60630000\nH 0.41090000 0.81000000 0.10630000\nH 0.43100000 0.69400000 0.41570000\nH 0.43100000 0.80600000 0.91570000\nH 0.43630000 0.57000000 0.72680000\nH 0.43630000 0.93000000 0.22680000\nH 0.45740000 0.07500000 0.65590000\nH 0.45740000 0.42500000 0.15590000\nH 0.54260000 0.57500000 0.84410000\nH 0.54260000 0.92500000 0.34410000\nH 0.56370000 0.07000000 0.77320000\nH 0.56370000 0.43000000 0.27320000\nH 0.56900000 0.19400000 0.08430000\nH 0.56900000 0.30600000 0.58430000\nH 0.58910000 0.19000000 0.89370000\nH 0.58910000 0.31000000 0.39370000\nH 0.62600000 0.15400000 0.54260000\nH 0.62600000 0.34600000 0.04260000\nH 0.65600000 0.16200000 0.01640000\nH 0.65600000 0.33800000 0.51640000\nH 0.68800000 0.72100000 0.90980000\nH 0.68800000 0.77900000 0.40980000\nH 0.69080000 0.66000000 0.11770000\nH 0.69080000 0.84000000 0.61770000\nH 0.70680000 0.15300000 0.23420000\nH 0.70680000 0.34700000 0.73420000\nH 0.79320000 0.65300000 0.23420000\nH 0.79320000 0.84700000 0.73420000\nH 0.80920000 0.16000000 0.11770000\nH 0.80920000 0.34000000 0.61770000\nH 0.81200000 0.22100000 0.90980000\nH 0.81200000 0.27900000 0.40980000\nH 0.84400000 0.66200000 0.01640000\nH 0.84400000 0.83800000 0.51640000\nH 0.87400000 0.65400000 0.54260000\nH 0.87400000 0.84600000 0.04260000\nH 0.91090000 0.69000000 0.89370000\nH 0.91090000 0.81000000 0.39370000\nH 0.93100000 0.69400000 0.08430000\nH 0.93100000 0.80600000 0.58430000\nH 0.93630000 0.57000000 0.77320000\nH 0.93630000 0.93000000 0.27320000\nH 0.95740000 0.07500000 0.84410000\nH 0.95740000 0.42500000 0.34410000\nN 0.01806000 0.20908000 0.59458000\nN 0.01806000 0.29092000 0.09458000\nN 0.48194000 0.70908000 0.59458000\nN 0.48194000 0.79092000 0.09458000\nN 0.51806000 0.20908000 0.90542000\nN 0.51806000 0.29092000 0.40542000\nN 0.98194000 0.70908000 0.90542000\nN 0.98194000 0.79092000 0.40542000\nO 0.10325000 0.72850000 0.50299000\nO 0.10325000 0.77150000 0.00299000\nO 0.23691000 0.73072000 0.63243000\nO 0.23691000 0.76928000 0.13243000\nO 0.26309000 0.23072000 0.63243000\nO 0.26309000 0.26928000 0.13243000\nO 0.39675000 0.27150000 0.00299000\nO 0.39675000 0.22850000 0.50299000\nO 0.60325000 0.77150000 0.49701000\nO 0.60325000 0.72850000 0.99701000\nO 0.73691000 0.73072000 0.86757000\nO 0.73691000 0.76928000 0.36757000\nO 0.76309000 0.23072000 0.86757000\nO 0.76309000 0.26928000 0.36757000\nO 0.89675000 0.22850000 0.99701000\nO 0.89675000 0.27150000 0.49701000\n" } ], "options": [ { "label": "A", "value": "1 at 2.402 Å" }, { "label": "B", "value": "1 at 1.232 Å" }, { "label": "C", "value": "2 at 1.232 Å" }, { "label": "D", "value": "1 at 2.725 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-PARA-II", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of paracetamol form II (orthorhombic, COD 2105052). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, H = 1, N = 7, O = 8). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "分子晶体，晶胞对称展开；与 I 型同化合物、不同堆积。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-PARA-II-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "paracetamol form II (orthorhombic, COD 2105052); cell a = 11.82370 b = 7.39710 c = 17.15260 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 160 atoms; element x y z (fractional)\nC 0.00639000 0.73910000 0.98041000\nC 0.00639000 0.76090000 0.48041000\nC 0.01126000 0.62950000 0.77173000\nC 0.01126000 0.87050000 0.27173000\nC 0.05363000 0.70800000 0.83894000\nC 0.05363000 0.79200000 0.33894000\nC 0.07201000 0.63410000 0.70309000\nC 0.07201000 0.86590000 0.20309000\nC 0.09303000 0.23070000 0.46541000\nC 0.09303000 0.26930000 0.96541000\nC 0.16057000 0.71270000 0.33699000\nC 0.16057000 0.78730000 0.83699000\nC 0.17645000 0.71910000 0.70051000\nC 0.17645000 0.78090000 0.20051000\nC 0.22081000 0.70760000 0.26808000\nC 0.22081000 0.79240000 0.76808000\nC 0.27919000 0.29240000 0.76808000\nC 0.27919000 0.20760000 0.26808000\nC 0.32355000 0.21910000 0.70051000\nC 0.32355000 0.28090000 0.20051000\nC 0.33943000 0.21270000 0.33699000\nC 0.33943000 0.28730000 0.83699000\nC 0.40697000 0.73070000 0.46541000\nC 0.40697000 0.76930000 0.96541000\nC 0.42799000 0.13410000 0.70309000\nC 0.42799000 0.36590000 0.20309000\nC 0.44637000 0.20800000 0.83894000\nC 0.44637000 0.29200000 0.33894000\nC 0.48874000 0.37050000 0.27173000\nC 0.48874000 0.12950000 0.77173000\nC 0.49361000 0.23910000 0.98041000\nC 0.49361000 0.26090000 0.48041000\nC 0.50639000 0.73910000 0.51959000\nC 0.50639000 0.76090000 0.01959000\nC 0.51126000 0.62950000 0.72827000\nC 0.51126000 0.87050000 0.22827000\nC 0.55363000 0.70800000 0.66106000\nC 0.55363000 0.79200000 0.16106000\nC 0.57201000 0.63410000 0.79691000\nC 0.57201000 0.86590000 0.29691000\nC 0.59303000 0.23070000 0.03459000\nC 0.59303000 0.26930000 0.53459000\nC 0.66057000 0.71270000 0.16301000\nC 0.66057000 0.78730000 0.66301000\nC 0.67645000 0.71910000 0.79949000\nC 0.67645000 0.78090000 0.29949000\nC 0.72081000 0.70760000 0.23192000\nC 0.72081000 0.79240000 0.73192000\nC 0.77919000 0.20760000 0.23192000\nC 0.77919000 0.29240000 0.73192000\nC 0.82355000 0.21910000 0.79949000\nC 0.82355000 0.28090000 0.29949000\nC 0.83943000 0.21270000 0.16301000\nC 0.83943000 0.28730000 0.66301000\nC 0.90697000 0.73070000 0.03459000\nC 0.90697000 0.76930000 0.53459000\nC 0.92799000 0.13410000 0.79691000\nC 0.92799000 0.36590000 0.29691000\nC 0.94637000 0.20800000 0.66106000\nC 0.94637000 0.29200000 0.16106000\nC 0.98874000 0.12950000 0.72827000\nC 0.98874000 0.37050000 0.22827000\nC 0.99361000 0.23910000 0.51959000\nC 0.99361000 0.26090000 0.01959000\nH 0.04260000 0.57500000 0.65590000\nH 0.04260000 0.92500000 0.15590000\nH 0.06370000 0.07000000 0.72680000\nH 0.06370000 0.43000000 0.22680000\nH 0.06900000 0.19400000 0.41570000\nH 0.06900000 0.30600000 0.91570000\nH 0.08910000 0.19000000 0.60630000\nH 0.08910000 0.31000000 0.10630000\nH 0.12600000 0.15400000 0.95740000\nH 0.12600000 0.34600000 0.45740000\nH 0.15600000 0.16200000 0.48360000\nH 0.15600000 0.33800000 0.98360000\nH 0.18800000 0.72100000 0.59020000\nH 0.18800000 0.77900000 0.09020000\nH 0.19080000 0.66000000 0.38230000\nH 0.19080000 0.84000000 0.88230000\nH 0.20680000 0.15300000 0.26580000\nH 0.20680000 0.34700000 0.76580000\nH 0.29320000 0.65300000 0.26580000\nH 0.29320000 0.84700000 0.76580000\nH 0.30920000 0.16000000 0.38230000\nH 0.30920000 0.34000000 0.88230000\nH 0.31200000 0.22100000 0.59020000\nH 0.31200000 0.27900000 0.09020000\nH 0.34400000 0.66200000 0.48360000\nH 0.34400000 0.83800000 0.98360000\nH 0.37400000 0.65400000 0.95740000\nH 0.37400000 0.84600000 0.45740000\nH 0.41090000 0.69000000 0.60630000\nH 0.41090000 0.81000000 0.10630000\nH 0.43100000 0.69400000 0.41570000\nH 0.43100000 0.80600000 0.91570000\nH 0.43630000 0.57000000 0.72680000\nH 0.43630000 0.93000000 0.22680000\nH 0.45740000 0.07500000 0.65590000\nH 0.45740000 0.42500000 0.15590000\nH 0.54260000 0.57500000 0.84410000\nH 0.54260000 0.92500000 0.34410000\nH 0.56370000 0.07000000 0.77320000\nH 0.56370000 0.43000000 0.27320000\nH 0.56900000 0.19400000 0.08430000\nH 0.56900000 0.30600000 0.58430000\nH 0.58910000 0.19000000 0.89370000\nH 0.58910000 0.31000000 0.39370000\nH 0.62600000 0.15400000 0.54260000\nH 0.62600000 0.34600000 0.04260000\nH 0.65600000 0.16200000 0.01640000\nH 0.65600000 0.33800000 0.51640000\nH 0.68800000 0.72100000 0.90980000\nH 0.68800000 0.77900000 0.40980000\nH 0.69080000 0.66000000 0.11770000\nH 0.69080000 0.84000000 0.61770000\nH 0.70680000 0.15300000 0.23420000\nH 0.70680000 0.34700000 0.73420000\nH 0.79320000 0.65300000 0.23420000\nH 0.79320000 0.84700000 0.73420000\nH 0.80920000 0.16000000 0.11770000\nH 0.80920000 0.34000000 0.61770000\nH 0.81200000 0.22100000 0.90980000\nH 0.81200000 0.27900000 0.40980000\nH 0.84400000 0.66200000 0.01640000\nH 0.84400000 0.83800000 0.51640000\nH 0.87400000 0.65400000 0.54260000\nH 0.87400000 0.84600000 0.04260000\nH 0.91090000 0.69000000 0.89370000\nH 0.91090000 0.81000000 0.39370000\nH 0.93100000 0.69400000 0.08430000\nH 0.93100000 0.80600000 0.58430000\nH 0.93630000 0.57000000 0.77320000\nH 0.93630000 0.93000000 0.27320000\nH 0.95740000 0.07500000 0.84410000\nH 0.95740000 0.42500000 0.34410000\nN 0.01806000 0.20908000 0.59458000\nN 0.01806000 0.29092000 0.09458000\nN 0.48194000 0.70908000 0.59458000\nN 0.48194000 0.79092000 0.09458000\nN 0.51806000 0.20908000 0.90542000\nN 0.51806000 0.29092000 0.40542000\nN 0.98194000 0.70908000 0.90542000\nN 0.98194000 0.79092000 0.40542000\nO 0.10325000 0.72850000 0.50299000\nO 0.10325000 0.77150000 0.00299000\nO 0.23691000 0.73072000 0.63243000\nO 0.23691000 0.76928000 0.13243000\nO 0.26309000 0.23072000 0.63243000\nO 0.26309000 0.26928000 0.13243000\nO 0.39675000 0.27150000 0.00299000\nO 0.39675000 0.22850000 0.50299000\nO 0.60325000 0.77150000 0.49701000\nO 0.60325000 0.72850000 0.99701000\nO 0.73691000 0.73072000 0.86757000\nO 0.73691000 0.76928000 0.36757000\nO 0.76309000 0.23072000 0.86757000\nO 0.76309000 0.26928000 0.36757000\nO 0.89675000 0.22850000 0.99701000\nO 0.89675000 0.27150000 0.49701000\n" } ], "options": [ { "label": "A", "value": "5.15", "unit": "degree" }, { "label": "B", "value": "10.31", "unit": "degree" }, { "label": "C", "value": "12.74", "unit": "degree" }, { "label": "D", "value": "14.97", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-PENTACENE", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of pentacene (triclinic, COD 2012157). Treat the crystal as infinite and periodic. Around the C atom at fractional (0.0332, 0.9463, 0.1004), how many C atoms lie at the shortest C–C distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "分子晶体，晶胞对称展开；只问几何，不判断 π 堆积强弱。", "inputs": [ { "name": "FA-COORD-PENTACENE-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "pentacene (triclinic, COD 2012157); cell a = 6.26600 b = 7.77500 c = 14.53000 angstrom, alpha = 76.475 beta = 87.682 gamma = 84.684 degree; 72 atoms; element x y z (fractional)\nC 0.03320000 0.94630000 0.10040000\nC 0.05480000 0.29130000 0.30200000\nC 0.05550000 0.88940000 0.19850000\nC 0.06810000 0.26810000 0.64360000\nC 0.09570000 0.20830000 0.74460000\nC 0.09670000 0.17410000 0.38510000\nC 0.15480000 0.09910000 0.94180000\nC 0.17550000 0.44360000 0.14320000\nC 0.18140000 0.04420000 0.04080000\nC 0.21310000 0.36360000 0.58860000\nC 0.21320000 0.32160000 0.22830000\nC 0.27970000 0.25300000 0.78710000\nC 0.29860000 0.07640000 0.40090000\nC 0.30060000 0.59650000 0.98510000\nC 0.30540000 0.19860000 0.88280000\nC 0.33590000 0.47150000 0.07090000\nC 0.40100000 0.40790000 0.62960000\nC 0.42000000 0.22120000 0.24430000\nC 0.42240000 0.75300000 0.82640000\nC 0.43100000 0.35420000 0.72460000\nC 0.45510000 0.09790000 0.33270000\nC 0.45900000 0.62810000 0.91360000\nC 0.54100000 0.37190000 0.08640000\nC 0.54490000 0.90210000 0.66730000\nC 0.56900000 0.64580000 0.27540000\nC 0.57760000 0.24700000 0.17360000\nC 0.58000000 0.77880000 0.75570000\nC 0.59900000 0.59210000 0.37040000\nC 0.66410000 0.52850000 0.92910000\nC 0.69460000 0.80140000 0.11720000\nC 0.69940000 0.40350000 0.01490000\nC 0.70140000 0.92360000 0.59910000\nC 0.72030000 0.74700000 0.21290000\nC 0.78680000 0.67840000 0.77170000\nC 0.78690000 0.63640000 0.41140000\nC 0.81860000 0.95580000 0.95920000\nC 0.82450000 0.55640000 0.85680000\nC 0.84520000 0.90090000 0.05820000\nC 0.90330000 0.82590000 0.61490000\nC 0.90430000 0.79170000 0.25540000\nC 0.93190000 0.73190000 0.35640000\nC 0.94450000 0.11060000 0.80150000\nC 0.94520000 0.70870000 0.69800000\nC 0.96680000 0.05370000 0.89960000\nH 0.00866000 0.84242000 0.56745000\nH 0.04263000 0.50821000 0.13324000\nH 0.05188000 0.75986000 0.38370000\nH 0.07976000 0.64671000 0.70717000\nH 0.16753000 0.66085000 0.97521000\nH 0.17444000 0.91773000 0.22636000\nH 0.19243000 0.40143000 0.52375000\nH 0.29042000 0.81894000 0.81632000\nH 0.30151000 0.07431000 0.06712000\nH 0.32476000 0.99649000 0.45863000\nH 0.41351000 0.96878000 0.65611000\nH 0.42529000 0.22804000 0.90955000\nH 0.44720000 0.61632000 0.25000000\nH 0.49848000 0.52694000 0.40892000\nH 0.50152000 0.47306000 0.59108000\nH 0.55280000 0.38368000 0.75000000\nH 0.57471000 0.77196000 0.09045000\nH 0.58649000 0.03122000 0.34389000\nH 0.67524000 0.00351000 0.54137000\nH 0.69849000 0.92569000 0.93288000\nH 0.70958000 0.18106000 0.18368000\nH 0.80757000 0.59857000 0.47625000\nH 0.82556000 0.08227000 0.77364000\nH 0.83247000 0.33915000 0.02479000\nH 0.92024000 0.35329000 0.29283000\nH 0.94812000 0.24014000 0.61630000\nH 0.95737000 0.49179000 0.86676000\nH 0.99134000 0.15758000 0.43255000\n" } ], "options": [ { "label": "A", "value": "1 at 1.399 Å" }, { "label": "B", "value": "2 at 1.396 Å" }, { "label": "C", "value": "1 at 1.396 Å" }, { "label": "D", "value": "3 at 1.396 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-PENTACENE", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of pentacene (triclinic, COD 2012157). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, H = 1). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "分子晶体，晶胞对称展开；只问几何，不判断 π 堆积强弱。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-PENTACENE-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "pentacene (triclinic, COD 2012157); cell a = 6.26600 b = 7.77500 c = 14.53000 angstrom, alpha = 76.475 beta = 87.682 gamma = 84.684 degree; 72 atoms; element x y z (fractional)\nC 0.03320000 0.94630000 0.10040000\nC 0.05480000 0.29130000 0.30200000\nC 0.05550000 0.88940000 0.19850000\nC 0.06810000 0.26810000 0.64360000\nC 0.09570000 0.20830000 0.74460000\nC 0.09670000 0.17410000 0.38510000\nC 0.15480000 0.09910000 0.94180000\nC 0.17550000 0.44360000 0.14320000\nC 0.18140000 0.04420000 0.04080000\nC 0.21310000 0.36360000 0.58860000\nC 0.21320000 0.32160000 0.22830000\nC 0.27970000 0.25300000 0.78710000\nC 0.29860000 0.07640000 0.40090000\nC 0.30060000 0.59650000 0.98510000\nC 0.30540000 0.19860000 0.88280000\nC 0.33590000 0.47150000 0.07090000\nC 0.40100000 0.40790000 0.62960000\nC 0.42000000 0.22120000 0.24430000\nC 0.42240000 0.75300000 0.82640000\nC 0.43100000 0.35420000 0.72460000\nC 0.45510000 0.09790000 0.33270000\nC 0.45900000 0.62810000 0.91360000\nC 0.54100000 0.37190000 0.08640000\nC 0.54490000 0.90210000 0.66730000\nC 0.56900000 0.64580000 0.27540000\nC 0.57760000 0.24700000 0.17360000\nC 0.58000000 0.77880000 0.75570000\nC 0.59900000 0.59210000 0.37040000\nC 0.66410000 0.52850000 0.92910000\nC 0.69460000 0.80140000 0.11720000\nC 0.69940000 0.40350000 0.01490000\nC 0.70140000 0.92360000 0.59910000\nC 0.72030000 0.74700000 0.21290000\nC 0.78680000 0.67840000 0.77170000\nC 0.78690000 0.63640000 0.41140000\nC 0.81860000 0.95580000 0.95920000\nC 0.82450000 0.55640000 0.85680000\nC 0.84520000 0.90090000 0.05820000\nC 0.90330000 0.82590000 0.61490000\nC 0.90430000 0.79170000 0.25540000\nC 0.93190000 0.73190000 0.35640000\nC 0.94450000 0.11060000 0.80150000\nC 0.94520000 0.70870000 0.69800000\nC 0.96680000 0.05370000 0.89960000\nH 0.00866000 0.84242000 0.56745000\nH 0.04263000 0.50821000 0.13324000\nH 0.05188000 0.75986000 0.38370000\nH 0.07976000 0.64671000 0.70717000\nH 0.16753000 0.66085000 0.97521000\nH 0.17444000 0.91773000 0.22636000\nH 0.19243000 0.40143000 0.52375000\nH 0.29042000 0.81894000 0.81632000\nH 0.30151000 0.07431000 0.06712000\nH 0.32476000 0.99649000 0.45863000\nH 0.41351000 0.96878000 0.65611000\nH 0.42529000 0.22804000 0.90955000\nH 0.44720000 0.61632000 0.25000000\nH 0.49848000 0.52694000 0.40892000\nH 0.50152000 0.47306000 0.59108000\nH 0.55280000 0.38368000 0.75000000\nH 0.57471000 0.77196000 0.09045000\nH 0.58649000 0.03122000 0.34389000\nH 0.67524000 0.00351000 0.54137000\nH 0.69849000 0.92569000 0.93288000\nH 0.70958000 0.18106000 0.18368000\nH 0.80757000 0.59857000 0.47625000\nH 0.82556000 0.08227000 0.77364000\nH 0.83247000 0.33915000 0.02479000\nH 0.92024000 0.35329000 0.29283000\nH 0.94812000 0.24014000 0.61630000\nH 0.95737000 0.49179000 0.86676000\nH 0.99134000 0.15758000 0.43255000\n" } ], "options": [ { "label": "A", "value": "3.13", "unit": "degree" }, { "label": "B", "value": "6.25", "unit": "degree" }, { "label": "C", "value": "14.12", "unit": "degree" }, { "label": "D", "value": "24.05", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-HAP", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of hydroxylapatite (Ca5(PO4)3OH, COD 1011242). Treat the crystal as infinite and periodic. Around the P atom at fractional (0.0560, 0.4170, 0.7500), how many O atoms lie at the shortest P–O distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "晶胞对称展开；全占位条目。", "inputs": [ { "name": "FA-COORD-HAP-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "hydroxylapatite (Ca5(PO4)3OH, COD 1011242); cell a = 9.40000 b = 9.40000 c = 6.93000 angstrom, alpha = 90.000 beta = 90.000 gamma = 120.000 degree; 42 atoms; element x y z (fractional)\nCa 0.00000000 0.25000000 0.25000000\nCa 0.00000000 0.75000000 0.75000000\nCa 0.25000000 0.00000000 0.25000000\nCa 0.25000000 0.25000000 0.75000000\nCa 0.33333333 0.66666667 0.00000000\nCa 0.33333333 0.66666667 0.50000000\nCa 0.66666667 0.33333333 0.00000000\nCa 0.66666667 0.33333333 0.50000000\nCa 0.75000000 0.00000000 0.75000000\nCa 0.75000000 0.75000000 0.25000000\nO 0.00000000 0.00000000 0.25000000\nO 0.00000000 0.00000000 0.75000000\nO 0.08300000 0.33300000 0.56300000\nO 0.08300000 0.33300000 0.93700000\nO 0.13300000 0.60000000 0.75000000\nO 0.16700000 0.66700000 0.25000000\nO 0.25000000 0.91700000 0.56300000\nO 0.25000000 0.91700000 0.93700000\nO 0.33300000 0.25000000 0.06300000\nO 0.33300000 0.25000000 0.43700000\nO 0.33300000 0.50000000 0.25000000\nO 0.40000000 0.53300000 0.75000000\nO 0.46700000 0.86700000 0.75000000\nO 0.50000000 0.16700000 0.75000000\nO 0.50000000 0.83300000 0.25000000\nO 0.53300000 0.13300000 0.25000000\nO 0.60000000 0.46700000 0.25000000\nO 0.66700000 0.50000000 0.75000000\nO 0.66700000 0.75000000 0.56300000\nO 0.66700000 0.75000000 0.93700000\nO 0.75000000 0.08300000 0.06300000\nO 0.75000000 0.08300000 0.43700000\nO 0.83300000 0.33300000 0.75000000\nO 0.86700000 0.40000000 0.25000000\nO 0.91700000 0.66700000 0.06300000\nO 0.91700000 0.66700000 0.43700000\nP 0.05600000 0.41700000 0.75000000\nP 0.36100000 0.94400000 0.75000000\nP 0.41700000 0.36100000 0.25000000\nP 0.58300000 0.63900000 0.75000000\nP 0.63900000 0.05600000 0.25000000\nP 0.94400000 0.58300000 0.25000000\n" } ], "options": [ { "label": "A", "value": "2 at 1.496 Å" }, { "label": "B", "value": "2 at 4.146 Å" }, { "label": "C", "value": "2 at 1.602 Å" }, { "label": "D", "value": "1 at 1.496 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-HAP", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of hydroxylapatite (Ca5(PO4)3OH, COD 1011242). Use the kinematic structure factor with atomic numbers as angle-independent weights (Ca = 20, O = 8, P = 15). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "晶胞对称展开；全占位条目。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-HAP-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "hydroxylapatite (Ca5(PO4)3OH, COD 1011242); cell a = 9.40000 b = 9.40000 c = 6.93000 angstrom, alpha = 90.000 beta = 90.000 gamma = 120.000 degree; 42 atoms; element x y z (fractional)\nCa 0.00000000 0.25000000 0.25000000\nCa 0.00000000 0.75000000 0.75000000\nCa 0.25000000 0.00000000 0.25000000\nCa 0.25000000 0.25000000 0.75000000\nCa 0.33333333 0.66666667 0.00000000\nCa 0.33333333 0.66666667 0.50000000\nCa 0.66666667 0.33333333 0.00000000\nCa 0.66666667 0.33333333 0.50000000\nCa 0.75000000 0.00000000 0.75000000\nCa 0.75000000 0.75000000 0.25000000\nO 0.00000000 0.00000000 0.25000000\nO 0.00000000 0.00000000 0.75000000\nO 0.08300000 0.33300000 0.56300000\nO 0.08300000 0.33300000 0.93700000\nO 0.13300000 0.60000000 0.75000000\nO 0.16700000 0.66700000 0.25000000\nO 0.25000000 0.91700000 0.56300000\nO 0.25000000 0.91700000 0.93700000\nO 0.33300000 0.25000000 0.06300000\nO 0.33300000 0.25000000 0.43700000\nO 0.33300000 0.50000000 0.25000000\nO 0.40000000 0.53300000 0.75000000\nO 0.46700000 0.86700000 0.75000000\nO 0.50000000 0.16700000 0.75000000\nO 0.50000000 0.83300000 0.25000000\nO 0.53300000 0.13300000 0.25000000\nO 0.60000000 0.46700000 0.25000000\nO 0.66700000 0.50000000 0.75000000\nO 0.66700000 0.75000000 0.56300000\nO 0.66700000 0.75000000 0.93700000\nO 0.75000000 0.08300000 0.06300000\nO 0.75000000 0.08300000 0.43700000\nO 0.83300000 0.33300000 0.75000000\nO 0.86700000 0.40000000 0.25000000\nO 0.91700000 0.66700000 0.06300000\nO 0.91700000 0.66700000 0.43700000\nP 0.05600000 0.41700000 0.75000000\nP 0.36100000 0.94400000 0.75000000\nP 0.41700000 0.36100000 0.25000000\nP 0.58300000 0.63900000 0.75000000\nP 0.63900000 0.05600000 0.25000000\nP 0.94400000 0.58300000 0.25000000\n" } ], "options": [ { "label": "A", "value": "5.43", "unit": "degree" }, { "label": "B", "value": "9.40", "unit": "degree" }, { "label": "C", "value": "10.86", "unit": "degree" }, { "label": "D", "value": "21.82", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-COORD-ARAGONITE", "family": "coordination_shell", "ability": "perception", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of aragonite (CaCO3, COD 2100187). Treat the crystal as infinite and periodic. Around the Ca atom at fractional (0.2500, 0.0850, 0.2599), how many O atoms lie at the shortest Ca–O distance (atoms within 0.001 Å of it count as the same distance), and what is that distance? Distances are rounded to 0.001 Å.", "scope": "晶胞对称展开；文石型碳酸钙。", "inputs": [ { "name": "FA-COORD-ARAGONITE-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "aragonite (CaCO3, COD 2100187); cell a = 4.96183 b = 7.96914 c = 5.74285 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 20 atoms; element x y z (fractional)\nC 0.25000000 0.73806000 0.41760000\nC 0.25000000 0.76194000 0.91760000\nC 0.75000000 0.23806000 0.08240000\nC 0.75000000 0.26194000 0.58240000\nCa 0.25000000 0.08498000 0.25985000\nCa 0.25000000 0.41502000 0.75985000\nCa 0.75000000 0.58498000 0.24015000\nCa 0.75000000 0.91502000 0.74015000\nO 0.02501000 0.68012000 0.91275000\nO 0.02501000 0.81988000 0.41275000\nO 0.25000000 0.57762000 0.40547000\nO 0.25000000 0.92238000 0.90547000\nO 0.47499000 0.68012000 0.91275000\nO 0.47499000 0.81988000 0.41275000\nO 0.52501000 0.18012000 0.58725000\nO 0.52501000 0.31988000 0.08725000\nO 0.75000000 0.07762000 0.09453000\nO 0.75000000 0.42238000 0.59453000\nO 0.97499000 0.18012000 0.58725000\nO 0.97499000 0.31988000 0.08725000\n" } ], "options": [ { "label": "A", "value": "1 at 2.413 Å" }, { "label": "B", "value": "2 at 3.894 Å" }, { "label": "C", "value": "9 at 2.413 Å" }, { "label": "D", "value": "2 at 2.444 Å" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-PEAK-ARAGONITE", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of aragonite (CaCO3, COD 2100187). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, Ca = 20, O = 8). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "晶胞对称展开；文石型碳酸钙。 运动学模型、原子序数权重；Cu Kα。", "inputs": [ { "name": "FA-PEAK-ARAGONITE-cell.txt", "format": "fractional-cell-table", "unit": "fractional; a in angstrom", "text": "aragonite (CaCO3, COD 2100187); cell a = 4.96183 b = 7.96914 c = 5.74285 angstrom, alpha = 90.000 beta = 90.000 gamma = 90.000 degree; 20 atoms; element x y z (fractional)\nC 0.25000000 0.73806000 0.41760000\nC 0.25000000 0.76194000 0.91760000\nC 0.75000000 0.23806000 0.08240000\nC 0.75000000 0.26194000 0.58240000\nCa 0.25000000 0.08498000 0.25985000\nCa 0.25000000 0.41502000 0.75985000\nCa 0.75000000 0.58498000 0.24015000\nCa 0.75000000 0.91502000 0.74015000\nO 0.02501000 0.68012000 0.91275000\nO 0.02501000 0.81988000 0.41275000\nO 0.25000000 0.57762000 0.40547000\nO 0.25000000 0.92238000 0.90547000\nO 0.47499000 0.68012000 0.91275000\nO 0.47499000 0.81988000 0.41275000\nO 0.52501000 0.18012000 0.58725000\nO 0.52501000 0.31988000 0.08725000\nO 0.75000000 0.07762000 0.09453000\nO 0.75000000 0.42238000 0.59453000\nO 0.97499000 0.18012000 0.58725000\nO 0.97499000 0.31988000 0.08725000\n" } ], "options": [ { "label": "A", "value": "19.03", "unit": "degree" }, { "label": "B", "value": "21.07", "unit": "degree" }, { "label": "C", "value": "25.37", "unit": "degree" }, { "label": "D", "value": "76.78", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1A6M-TOR-2-PHI", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 1–3 of chain A from PDB entry 1A6M (sperm whale oxy-myoglobin, X-ray 1.0 Å), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Leu2, defined by atoms C(1)–N(2)–CA(2)–C(2), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 1–3 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "inputs": [ { "name": "1A6M-A2-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 N VAL A 1 -4.004 15.224 13.636 1.00 32.64 N\nATOM 2 CA VAL A 1 -3.526 15.758 14.900 1.00 18.42 C\nATOM 3 C VAL A 1 -2.662 14.733 15.628 1.00 17.06 C\nATOM 4 O VAL A 1 -3.053 13.569 15.714 1.00 18.61 O\nATOM 5 CB VAL A 1 -4.657 16.165 15.809 1.00 29.90 C\nATOM 6 CG1 VAL A 1 -4.300 16.250 17.293 1.00 39.77 C\nATOM 7 CG2 VAL A 1 -5.280 17.488 15.346 1.00 37.48 C\nATOM 8 N LEU A 2 -1.505 15.117 16.120 1.00 12.20 N\nATOM 9 CA LEU A 2 -0.689 14.190 16.862 1.00 11.02 C\nATOM 10 C LEU A 2 -1.259 13.996 18.256 1.00 10.93 C\nATOM 11 O LEU A 2 -1.749 14.945 18.871 1.00 13.56 O\nATOM 12 CB LEU A 2 0.775 14.633 17.025 1.00 10.42 C\nATOM 13 CG LEU A 2 1.674 14.423 15.779 1.00 10.30 C\nATOM 14 CD1 LEU A 2 1.342 15.352 14.633 1.00 10.58 C\nATOM 15 CD2 LEU A 2 3.133 14.550 16.182 1.00 10.23 C\nATOM 16 N SER A 3 -1.138 12.783 18.784 1.00 10.83 N\nATOM 17 CA SER A 3 -1.487 12.495 20.143 1.00 11.06 C\nATOM 18 C SER A 3 -0.388 12.993 21.067 1.00 10.21 C\nATOM 19 O SER A 3 0.759 13.220 20.653 1.00 9.54 O\nATOM 20 CB SER A 3 -1.657 10.992 20.369 1.00 12.39 C\nATOM 21 OG SER A 3 -0.398 10.378 20.188 1.00 12.37 O\nEND\n" } ], "options": [ { "label": "A", "value": "76.0", "unit": "degree" }, { "label": "B", "value": "104.0", "unit": "degree" }, { "label": "C", "value": "145.3", "unit": "degree" }, { "label": "D", "value": "-76.0", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1A6M-SS-6", "family": "secondary_structure", "ability": "inference", "question": "The excerpt contains residues 5–7 of chain A from PDB entry 1A6M (sperm whale oxy-myoglobin, X-ray 1.0 Å), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone dihedrals φ and ψ of Glu6 (IUPAC sign convention) and assign the residue to the nearest of these reference backbone conformations, measuring distance in the (φ, ψ) plane with 360° periodicity: right-handed α-helix (φ −57°, ψ −47°), β-strand (φ −120°, ψ +130°), polyproline II (φ −75°, ψ +145°), left-handed α-helix (φ +57°, ψ +47°). Which conformation does Glu6 adopt?", "scope": "只含残基 5–7 的 ATOM 记录；参考构象中心为教科书典型值；条目的 HELIX/SHEET 记录作为审核证据，不给考生。", "inputs": [ { "name": "1A6M-A6-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 36 N GLY A 5 1.152 11.081 23.082 1.00 11.50 N\nATOM 37 CA GLY A 5 2.196 10.084 23.022 1.00 11.46 C\nATOM 38 C GLY A 5 3.092 10.319 21.831 1.00 10.28 C\nATOM 39 O GLY A 5 4.331 10.166 21.921 1.00 10.90 O\nATOM 40 N GLU A 6 2.530 10.707 20.701 1.00 9.60 N\nATOM 41 CA GLU A 6 3.317 10.981 19.508 1.00 8.59 C\nATOM 42 C GLU A 6 4.216 12.212 19.738 1.00 8.27 C\nATOM 43 O GLU A 6 5.407 12.201 19.382 1.00 8.13 O\nATOM 44 CB GLU A 6 2.436 11.114 18.299 1.00 9.28 C\nATOM 45 CG GLU A 6 1.836 9.783 17.836 1.00 10.32 C\nATOM 46 CD GLU A 6 0.640 9.901 16.938 1.00 10.53 C\nATOM 47 OE1 GLU A 6 -0.054 10.927 16.857 1.00 11.96 O\nATOM 48 OE2 GLU A 6 0.421 8.888 16.190 1.00 13.21 O\nATOM 49 N TRP A 7 3.651 13.267 20.337 1.00 8.05 N\nATOM 50 CA TRP A 7 4.502 14.431 20.597 1.00 7.73 C\nATOM 51 C TRP A 7 5.632 14.073 21.526 1.00 7.66 C\nATOM 52 O TRP A 7 6.744 14.594 21.371 1.00 7.92 O\nATOM 53 CB TRP A 7 3.706 15.598 21.221 1.00 8.14 C\nATOM 54 CG TRP A 7 2.872 16.333 20.230 1.00 7.82 C\nATOM 55 CD1 TRP A 7 1.502 16.500 20.248 1.00 8.69 C\nATOM 56 CD2 TRP A 7 3.329 17.061 19.069 1.00 8.13 C\nATOM 57 NE1 TRP A 7 1.094 17.244 19.198 1.00 8.97 N\nATOM 58 CE2 TRP A 7 2.200 17.590 18.424 1.00 8.26 C\nATOM 59 CE3 TRP A 7 4.601 17.287 18.504 1.00 8.19 C\nATOM 60 CZ2 TRP A 7 2.288 18.311 17.249 1.00 9.06 C\nATOM 61 CZ3 TRP A 7 4.661 18.015 17.327 1.00 8.82 C\nATOM 62 CH2 TRP A 7 3.519 18.527 16.711 1.00 9.06 C\nEND\n" } ], "options": [ { "label": "A", "value": "β-strand" }, { "label": "B", "value": "right-handed α-helix" }, { "label": "C", "value": "polyproline II" }, { "label": "D", "value": "left-handed α-helix" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1A6M-FRET-1-15", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1A6M (sperm whale oxy-myoglobin, X-ray 1.0 Å), copied unchanged. Model a FRET donor as a point at atom CA of Val1 and an acceptor as a point at atom CA of Ala15. Assume a Förster radius R0 = 2.00 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针（R0 为题设值）；不代表真实染料位置、连接臂或取向分布。", "inputs": [ { "name": "1A6M-chainA.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 N VAL A 1 -4.004 15.224 13.636 1.00 32.64 N\nATOM 2 CA VAL A 1 -3.526 15.758 14.900 1.00 18.42 C\nATOM 3 C VAL A 1 -2.662 14.733 15.628 1.00 17.06 C\nATOM 4 O VAL A 1 -3.053 13.569 15.714 1.00 18.61 O\nATOM 5 CB VAL A 1 -4.657 16.165 15.809 1.00 29.90 C\nATOM 6 CG1 VAL A 1 -4.300 16.250 17.293 1.00 39.77 C\nATOM 7 CG2 VAL A 1 -5.280 17.488 15.346 1.00 37.48 C\nATOM 8 N LEU A 2 -1.505 15.117 16.120 1.00 12.20 N\nATOM 9 CA LEU A 2 -0.689 14.190 16.862 1.00 11.02 C\nATOM 10 C LEU A 2 -1.259 13.996 18.256 1.00 10.93 C\nATOM 11 O LEU A 2 -1.749 14.945 18.871 1.00 13.56 O\nATOM 12 CB LEU A 2 0.775 14.633 17.025 1.00 10.42 C\nATOM 13 CG LEU A 2 1.674 14.423 15.779 1.00 10.30 C\nATOM 14 CD1 LEU A 2 1.342 15.352 14.633 1.00 10.58 C\nATOM 15 CD2 LEU A 2 3.133 14.550 16.182 1.00 10.23 C\nATOM 16 N SER A 3 -1.138 12.783 18.784 1.00 10.83 N\nATOM 17 CA SER A 3 -1.487 12.495 20.143 1.00 11.06 C\nATOM 18 C SER A 3 -0.388 12.993 21.067 1.00 10.21 C\nATOM 19 O SER A 3 0.759 13.220 20.653 1.00 9.54 O\nATOM 20 CB SER A 3 -1.657 10.992 20.369 1.00 12.39 C\nATOM 21 OG SER A 3 -0.398 10.378 20.188 1.00 12.37 O\nATOM 22 N GLU A 4 -0.696 13.041 22.357 1.00 10.95 N\nATOM 23 CA GLU A 4 0.324 13.366 23.335 1.00 11.34 C\nATOM 24 C GLU A 4 1.454 12.362 23.271 1.00 10.71 C\nATOM 25 O GLU A 4 2.652 12.739 23.385 1.00 10.83 O\nATOM 26 CB AGLU A 4 -0.240 13.427 24.764 0.57 12.43 C\nATOM 28 CG AGLU A 4 -0.998 14.701 25.049 0.57 13.70 C\nATOM 30 CD AGLU A 4 -0.235 16.019 25.130 0.57 12.95 C\nATOM 32 OE1AGLU A 4 0.997 15.968 25.169 0.57 16.22 O\nATOM 34 OE2AGLU A 4 -0.894 17.080 25.119 0.57 12.43 O\nATOM 36 N GLY A 5 1.152 11.081 23.082 1.00 11.50 N\nATOM 37 CA GLY A 5 2.196 10.084 23.022 1.00 11.46 C\nATOM 38 C GLY A 5 3.092 10.319 21.831 1.00 10.28 C\nATOM 39 O GLY A 5 4.331 10.166 21.921 1.00 10.90 O\nATOM 40 N GLU A 6 2.530 10.707 20.701 1.00 9.60 N\nATOM 41 CA GLU A 6 3.317 10.981 19.508 1.00 8.59 C\nATOM 42 C GLU A 6 4.216 12.212 19.738 1.00 8.27 C\nATOM 43 O GLU A 6 5.407 12.201 19.382 1.00 8.13 O\nATOM 44 CB GLU A 6 2.436 11.114 18.299 1.00 9.28 C\nATOM 45 CG GLU A 6 1.836 9.783 17.836 1.00 10.32 C\nATOM 46 CD GLU A 6 0.640 9.901 16.938 1.00 10.53 C\nATOM 47 OE1 GLU A 6 -0.054 10.927 16.857 1.00 11.96 O\nATOM 48 OE2 GLU A 6 0.421 8.888 16.190 1.00 13.21 O\nATOM 49 N TRP A 7 3.651 13.267 20.337 1.00 8.05 N\nATOM 50 CA TRP A 7 4.502 14.431 20.597 1.00 7.73 C\nATOM 51 C TRP A 7 5.632 14.073 21.526 1.00 7.66 C\nATOM 52 O TRP A 7 6.744 14.594 21.371 1.00 7.92 O\nATOM 53 CB TRP A 7 3.706 15.598 21.221 1.00 8.14 C\nATOM 54 CG TRP A 7 2.872 16.333 20.230 1.00 7.82 C\nATOM 55 CD1 TRP A 7 1.502 16.500 20.248 1.00 8.69 C\nATOM 56 CD2 TRP A 7 3.329 17.061 19.069 1.00 8.13 C\nATOM 57 NE1 TRP A 7 1.094 17.244 19.198 1.00 8.97 N\nATOM 58 CE2 TRP A 7 2.200 17.590 18.424 1.00 8.26 C\nATOM 59 CE3 TRP A 7 4.601 17.287 18.504 1.00 8.19 C\nATOM 60 CZ2 TRP A 7 2.288 18.311 17.249 1.00 9.06 C\nATOM 61 CZ3 TRP A 7 4.661 18.015 17.327 1.00 8.82 C\nATOM 62 CH2 TRP A 7 3.519 18.527 16.711 1.00 9.06 C\nATOM 63 N GLN A 8 5.404 13.203 22.532 1.00 8.42 N\nATOM 64 CA GLN A 8 6.475 12.812 23.418 1.00 8.84 C\nATOM 65 C GLN A 8 7.602 12.149 22.631 1.00 8.08 C\nATOM 66 O GLN A 8 8.769 12.399 22.918 1.00 8.39 O\nATOM 67 CB AGLN A 8 5.987 11.822 24.520 0.57 13.03 C\nATOM 69 CG AGLN A 8 7.030 11.303 25.506 0.57 16.30 C\nATOM 71 CD AGLN A 8 7.981 10.227 25.063 0.57 15.61 C\nATOM 73 OE1AGLN A 8 7.688 9.392 24.214 0.57 19.54 O\nATOM 75 NE2AGLN A 8 9.219 10.114 25.607 0.57 21.38 N\nATOM 77 N LEU A 9 7.271 11.269 21.697 1.00 8.05 N\nATOM 78 CA LEU A 9 8.296 10.604 20.915 1.00 8.31 C\nATOM 79 C LEU A 9 9.080 11.630 20.080 1.00 7.19 C\nATOM 80 O LEU A 9 10.311 11.526 19.962 1.00 7.98 O\nATOM 81 CB LEU A 9 7.677 9.576 19.969 1.00 9.04 C\nATOM 82 CG LEU A 9 7.090 8.338 20.698 1.00 10.56 C\nATOM 83 CD1 LEU A 9 6.290 7.498 19.721 1.00 12.91 C\nATOM 84 CD2 LEU A 9 8.189 7.510 21.315 1.00 16.75 C\nATOM 85 N VAL A 10 8.391 12.589 19.483 1.00 6.70 N\nATOM 86 CA VAL A 10 9.019 13.628 18.670 1.00 6.25 C\nATOM 87 C VAL A 10 9.985 14.459 19.507 1.00 6.24 C\nATOM 88 O VAL A 10 11.112 14.709 19.141 1.00 6.75 O\nATOM 89 CB VAL A 10 7.906 14.535 18.052 1.00 7.02 C\nATOM 90 CG1 VAL A 10 8.475 15.796 17.444 1.00 7.41 C\nATOM 91 CG2 VAL A 10 7.135 13.774 17.013 1.00 8.05 C\nATOM 92 N LEU A 11 9.496 14.935 20.665 1.00 6.59 N\nATOM 93 CA LEU A 11 10.311 15.860 21.464 1.00 6.79 C\nATOM 94 C LEU A 11 11.405 15.117 22.206 1.00 7.49 C\nATOM 95 O LEU A 11 12.435 15.729 22.535 1.00 7.77 O\nATOM 96 CB LEU A 11 9.398 16.675 22.380 1.00 7.20 C\nATOM 97 CG LEU A 11 8.452 17.599 21.622 1.00 7.75 C\nATOM 98 CD1 LEU A 11 7.562 18.324 22.581 1.00 10.63 C\nATOM 99 CD2 LEU A 11 9.209 18.598 20.733 1.00 9.58 C\nATOM 100 N HIS A 12 11.249 13.803 22.447 1.00 7.77 N\nATOM 101 CA HIS A 12 12.315 13.068 23.090 1.00 8.05 C\nATOM 102 C HIS A 12 13.533 12.989 22.201 1.00 8.46 C\nATOM 103 O HIS A 12 14.671 13.235 22.601 1.00 9.54 O\nATOM 104 CB HIS A 12 11.788 11.644 23.466 1.00 8.43 C\nATOM 105 CG HIS A 12 12.823 10.884 24.224 1.00 9.77 C\nATOM 106 ND1 HIS A 12 13.125 11.179 25.545 1.00 11.02 N\nATOM 107 CD2 HIS A 12 13.656 9.887 23.824 1.00 11.76 C\nATOM 108 CE1 HIS A 12 14.111 10.350 25.940 1.00 15.22 C\nATOM 109 NE2 HIS A 12 14.435 9.581 24.928 1.00 15.14 N\nATOM 110 N VAL A 13 13.310 12.664 20.898 1.00 7.78 N\nATOM 111 CA VAL A 13 14.421 12.632 19.976 1.00 7.64 C\nATOM 112 C VAL A 13 14.900 14.037 19.684 1.00 7.31 C\nATOM 113 O VAL A 13 16.121 14.274 19.540 1.00 7.96 O\nATOM 114 CB VAL A 13 14.152 11.821 18.707 1.00 8.17 C\nATOM 115 CG1 VAL A 13 13.174 12.491 17.765 1.00 8.68 C\nATOM 116 CG2 VAL A 13 15.457 11.534 17.967 1.00 8.55 C\nATOM 117 N TRP A 14 14.026 15.041 19.628 1.00 6.96 N\nATOM 118 CA TRP A 14 14.480 16.388 19.359 1.00 7.58 C\nATOM 119 C TRP A 14 15.401 16.876 20.452 1.00 7.72 C\nATOM 120 O TRP A 14 16.345 17.655 20.180 1.00 8.85 O\nATOM 121 CB TRP A 14 13.282 17.343 19.125 1.00 7.91 C\nATOM 122 CG TRP A 14 13.798 18.571 18.460 1.00 9.93 C\nATOM 123 CD1 TRP A 14 14.145 19.736 19.056 1.00 15.11 C\nATOM 124 CD2 TRP A 14 14.170 18.677 17.092 1.00 11.49 C\nATOM 125 NE1 TRP A 14 14.662 20.607 18.089 1.00 19.61 N\nATOM 126 CE2 TRP A 14 14.689 19.976 16.899 1.00 16.96 C\nATOM 127 CE3 TRP A 14 14.073 17.788 16.004 1.00 13.31 C\nATOM 128 CZ2 TRP A 14 15.122 20.460 15.657 1.00 23.85 C\nATOM 129 CZ3 TRP A 14 14.528 18.244 14.764 1.00 20.18 C\nATOM 130 CH2 TRP A 14 15.013 19.534 14.674 1.00 25.35 C\nATOM 131 N ALA A 15 15.160 16.481 21.704 1.00 8.62 N\nATOM 132 CA ALA A 15 16.044 16.935 22.798 1.00 9.97 C\nATOM 133 C ALA A 15 17.446 16.401 22.586 1.00 9.59 C\nATOM 134 O ALA A 15 18.434 17.009 23.033 1.00 11.62 O\nATOM 135 CB ALA A 15 15.450 16.520 24.118 1.00 13.42 C\nATOM 136 N LYS A 16 17.595 15.248 21.924 1.00 8.81 N\nATOM 137 CA LYS A 16 18.881 14.660 21.558 1.00 9.00 C\nATOM 138 C LYS A 16 19.537 15.498 20.452 1.00 9.36 C\nATOM 139 O LYS A 16 20.752 15.765 20.433 1.00 15.85 O\nATOM 140 CB LYS A 16 18.795 13.247 21.070 1.00 9.41 C\nATOM 141 CG LYS A 16 18.109 12.225 21.958 1.00 10.31 C\nATOM 142 CD LYS A 16 18.777 12.045 23.271 1.00 11.08 C\nATOM 143 CE LYS A 16 18.109 10.968 24.117 1.00 12.02 C\nATOM 144 NZ LYS A 16 18.878 10.680 25.328 1.00 15.35 N\nATOM 145 N VAL A 17 18.768 16.035 19.524 1.00 10.26 N\nATOM 146 CA VAL A 17 19.269 16.901 18.449 1.00 11.55 C\nATOM 147 C VAL A 17 19.876 18.147 18.968 1.00 12.93 C\nATOM 148 O VAL A 17 20.911 18.643 18.546 1.00 15.08 O\nATOM 149 CB VAL A 17 18.104 17.238 17.430 1.00 11.90 C\nATOM 150 CG1 VAL A 17 18.553 18.359 16.487 1.00 13.60 C\nATOM 151 CG2 VAL A 17 17.621 15.992 16.693 1.00 13.59 C\nATOM 152 N GLU A 18 19.149 18.710 19.920 1.00 12.78 N\nATOM 153 CA GLU A 18 19.557 19.981 20.499 1.00 15.85 C\nATOM 154 C GLU A 18 20.832 19.926 21.265 1.00 16.32 C\nATOM 155 O GLU A 18 21.454 21.018 21.601 1.00 19.86 O\nATOM 156 CB GLU A 18 18.397 20.487 21.355 1.00 17.83 C\nATOM 157 CG GLU A 18 17.426 21.084 20.325 1.00 17.40 C\nATOM 158 CD GLU A 18 16.354 21.874 21.005 1.00 18.58 C\nATOM 159 OE1 GLU A 18 16.201 21.610 22.224 1.00 29.40 O\nATOM 160 OE2 GLU A 18 15.643 22.651 20.354 1.00 23.74 O\nATOM 161 N ALA A 19 21.400 18.727 21.473 1.00 15.18 N\nATOM 162 CA ALA A 19 22.712 18.601 22.014 1.00 14.79 C\nATOM 163 C ALA A 19 23.826 18.917 20.984 1.00 18.33 C\nATOM 164 O ALA A 19 24.980 19.186 21.314 1.00 17.23 O\nATOM 165 CB ALA A 19 23.022 17.235 22.602 1.00 21.12 C\nATOM 166 N ASP A 20 23.595 18.948 19.691 1.00 14.92 N\nATOM 167 CA ASP A 20 24.546 19.223 18.625 1.00 12.65 C\nATOM 168 C ASP A 20 23.719 19.759 17.441 1.00 10.25 C\nATOM 169 O ASP A 20 23.635 19.141 16.383 1.00 11.49 O\nATOM 170 CB ASP A 20 25.356 18.001 18.188 1.00 13.49 C\nATOM 171 CG ASP A 20 26.292 18.208 17.007 1.00 14.40 C\nATOM 172 OD1 ASP A 20 26.657 19.367 16.733 1.00 12.03 O\nATOM 173 OD2 ASP A 20 26.763 17.185 16.417 1.00 21.34 O\nATOM 174 N VAL A 21 23.152 20.980 17.677 1.00 11.04 N\nATOM 175 CA VAL A 21 22.306 21.550 16.647 1.00 10.44 C\nATOM 176 C VAL A 21 23.085 21.658 15.311 1.00 9.86 C\nATOM 177 O VAL A 21 22.658 21.300 14.216 1.00 10.70 O\nATOM 178 CB VAL A 21 21.613 22.848 17.096 1.00 11.19 C\nATOM 179 CG1 VAL A 21 20.836 23.445 15.935 1.00 12.75 C\nATOM 180 CG2 VAL A 21 20.667 22.661 18.285 1.00 13.91 C\nATOM 181 N ALA A 22 24.308 22.213 15.406 1.00 11.11 N\nATOM 182 CA ALA A 22 25.042 22.516 14.185 1.00 10.41 C\nATOM 183 C ALA A 22 25.422 21.279 13.374 1.00 9.73 C\nATOM 184 O ALA A 22 25.352 21.266 12.128 1.00 10.25 O\nATOM 185 CB ALA A 22 26.301 23.356 14.508 1.00 11.04 C\nATOM 186 N GLY A 23 25.843 20.222 14.009 1.00 10.21 N\nATOM 187 CA GLY A 23 26.217 19.010 13.295 1.00 10.01 C\nATOM 188 C GLY A 23 25.021 18.349 12.594 1.00 9.02 C\nATOM 189 O GLY A 23 25.107 17.856 11.474 1.00 9.46 O\nATOM 190 N HIS A 24 23.882 18.400 13.322 1.00 10.30 N\nATOM 191 CA HIS A 24 22.696 17.908 12.638 1.00 8.80 C\nATOM 192 C HIS A 24 22.361 18.776 11.425 1.00 8.52 C\nATOM 193 O HIS A 24 21.944 18.222 10.403 1.00 8.65 O\nATOM 194 CB HIS A 24 21.501 17.930 13.604 1.00 7.63 C\nATOM 195 CG HIS A 24 21.553 16.837 14.634 1.00 7.91 C\nATOM 196 ND1 HIS A 24 22.331 16.913 15.771 1.00 8.64 N\nATOM 197 CD2 HIS A 24 20.856 15.702 14.731 1.00 9.16 C\nATOM 198 CE1 HIS A 24 22.090 15.796 16.479 1.00 9.73 C\nATOM 199 NE2 HIS A 24 21.201 15.034 15.884 1.00 10.66 N\nATOM 200 N GLY A 25 22.470 20.118 11.600 1.00 7.97 N\nATOM 201 CA GLY A 25 22.074 20.968 10.503 1.00 7.95 C\nATOM 202 C GLY A 25 22.918 20.741 9.264 1.00 7.58 C\nATOM 203 O GLY A 25 22.436 20.721 8.146 1.00 7.73 O\nATOM 204 N GLN A 26 24.259 20.461 9.468 1.00 8.81 N\nATOM 205 CA GLN A 26 25.151 20.160 8.384 1.00 8.72 C\nATOM 206 C GLN A 26 24.740 18.886 7.725 1.00 8.33 C\nATOM 207 O GLN A 26 24.650 18.838 6.445 1.00 10.33 O\nATOM 208 CB AGLN A 26 26.605 19.928 8.855 0.65 7.49 C\nATOM 210 CG AGLN A 26 27.267 21.209 9.251 0.65 8.54 C\nATOM 212 CD AGLN A 26 28.524 20.944 10.037 0.65 8.60 C\nATOM 214 OE1AGLN A 26 28.509 20.176 11.001 0.65 11.06 O\nATOM 216 NE2AGLN A 26 29.635 21.462 9.601 0.65 8.49 N\nATOM 218 N ASP A 27 24.516 17.782 8.420 1.00 8.84 N\nATOM 219 CA ASP A 27 24.193 16.513 7.883 1.00 8.80 C\nATOM 220 C ASP A 27 22.916 16.685 7.100 1.00 8.45 C\nATOM 221 O ASP A 27 22.813 16.115 6.031 1.00 9.27 O\nATOM 222 CB ASP A 27 24.074 15.451 8.949 1.00 10.26 C\nATOM 223 CG ASP A 27 25.348 15.102 9.651 1.00 12.35 C\nATOM 224 OD1 ASP A 27 26.422 15.567 9.202 1.00 18.16 O\nATOM 225 OD2 ASP A 27 25.289 14.304 10.603 1.00 18.46 O\nATOM 226 N ILE A 28 21.932 17.405 7.636 1.00 7.63 N\nATOM 227 CA ILE A 28 20.655 17.495 6.980 1.00 6.42 C\nATOM 228 C ILE A 28 20.736 18.293 5.688 1.00 6.45 C\nATOM 229 O ILE A 28 20.212 17.850 4.660 1.00 6.87 O\nATOM 230 CB ILE A 28 19.616 18.085 7.961 1.00 6.45 C\nATOM 231 CG1 ILE A 28 19.300 17.063 9.052 1.00 6.95 C\nATOM 232 CG2 ILE A 28 18.362 18.542 7.245 1.00 6.87 C\nATOM 233 CD1 ILE A 28 18.626 17.606 10.292 1.00 7.69 C\nATOM 234 N LEU A 29 21.364 19.474 5.714 1.00 6.60 N\nATOM 235 CA LEU A 29 21.463 20.254 4.476 1.00 6.57 C\nATOM 236 C LEU A 29 22.301 19.532 3.445 1.00 6.76 C\nATOM 237 O LEU A 29 21.944 19.582 2.250 1.00 7.45 O\nATOM 238 CB LEU A 29 22.030 21.653 4.772 1.00 7.58 C\nATOM 239 CG LEU A 29 21.108 22.573 5.581 1.00 8.28 C\nATOM 240 CD1 LEU A 29 21.831 23.852 5.922 1.00 11.35 C\nATOM 241 CD2 LEU A 29 19.833 22.859 4.815 1.00 11.03 C\nATOM 242 N ILE A 30 23.379 18.865 3.830 1.00 7.17 N\nATOM 243 CA ILE A 30 24.167 18.158 2.856 1.00 7.68 C\nATOM 244 C ILE A 30 23.382 17.009 2.237 1.00 7.23 C\nATOM 245 O ILE A 30 23.423 16.815 1.025 1.00 7.72 O\nATOM 246 CB ILE A 30 25.494 17.666 3.462 1.00 9.42 C\nATOM 247 CG1 ILE A 30 26.335 18.867 3.806 1.00 12.55 C\nATOM 248 CG2 ILE A 30 26.157 16.613 2.622 1.00 12.20 C\nATOM 249 CD1 ILE A 30 27.588 18.560 4.630 1.00 16.47 C\nATOM 250 N ARG A 31 22.628 16.260 3.030 1.00 7.55 N\nATOM 251 CA ARG A 31 21.812 15.200 2.466 1.00 7.95 C\nATOM 252 C ARG A 31 20.801 15.786 1.507 1.00 7.23 C\nATOM 253 O ARG A 31 20.562 15.228 0.446 1.00 8.74 O\nATOM 254 CB AARG A 31 21.111 14.482 3.631 0.42 9.97 C\nATOM 256 CG AARG A 31 20.009 13.491 3.312 0.42 12.56 C\nATOM 258 CD AARG A 31 20.600 12.282 2.637 0.42 14.58 C\nATOM 260 NE AARG A 31 19.598 11.277 2.260 0.42 18.91 N\nATOM 262 CZ AARG A 31 20.088 10.040 2.123 0.42 19.75 C\nATOM 264 NH1AARG A 31 21.377 9.842 2.356 0.42 25.78 N\nATOM 266 NH2AARG A 31 19.294 9.036 1.792 0.42 26.43 N\nATOM 268 N LEU A 32 20.146 16.872 1.900 1.00 6.84 N\nATOM 269 CA LEU A 32 19.184 17.558 1.045 1.00 7.13 C\nATOM 270 C LEU A 32 19.813 17.933 -0.303 1.00 6.79 C\nATOM 271 O LEU A 32 19.241 17.668 -1.377 1.00 7.51 O\nATOM 272 CB LEU A 32 18.658 18.784 1.765 1.00 6.72 C\nATOM 273 CG LEU A 32 17.652 19.628 0.949 1.00 7.56 C\nATOM 274 CD1 LEU A 32 16.367 18.851 0.741 1.00 8.21 C\nATOM 275 CD2 LEU A 32 17.408 20.951 1.648 1.00 8.76 C\nATOM 276 N PHE A 33 20.964 18.597 -0.244 1.00 6.59 N\nATOM 277 CA PHE A 33 21.599 19.119 -1.465 1.00 7.44 C\nATOM 278 C PHE A 33 22.089 17.981 -2.353 1.00 8.03 C\nATOM 279 O PHE A 33 22.068 18.108 -3.583 1.00 10.13 O\nATOM 280 CB PHE A 33 22.741 20.023 -1.082 1.00 7.49 C\nATOM 281 CG PHE A 33 22.399 21.297 -0.360 1.00 7.75 C\nATOM 282 CD1 PHE A 33 21.152 21.873 -0.432 1.00 7.61 C\nATOM 283 CD2 PHE A 33 23.322 21.931 0.428 1.00 9.58 C\nATOM 284 CE1 PHE A 33 20.843 23.067 0.188 1.00 9.61 C\nATOM 285 CE2 PHE A 33 23.060 23.126 1.036 1.00 11.62 C\nATOM 286 CZ PHE A 33 21.808 23.711 0.954 1.00 10.87 C\nATOM 287 N LYS A 34 22.590 16.891 -1.752 1.00 8.20 N\nATOM 288 CA LYS A 34 23.095 15.772 -2.549 1.00 9.98 C\nATOM 289 C LYS A 34 21.951 14.995 -3.144 1.00 9.43 C\nATOM 290 O LYS A 34 21.995 14.584 -4.307 1.00 11.46 O\nATOM 291 CB LYS A 34 23.979 14.853 -1.704 1.00 12.54 C\nATOM 292 CG LYS A 34 25.314 15.460 -1.319 1.00 16.82 C\nATOM 293 CD LYS A 34 26.006 14.442 -0.420 1.00 23.97 C\nATOM 294 CE LYS A 34 26.229 13.035 -0.934 1.00 30.86 C\nATOM 295 NZ LYS A 34 27.687 12.967 -1.241 1.00 39.35 N\nATOM 296 N SER A 35 20.888 14.723 -2.351 1.00 9.16 N\nATOM 297 CA SER A 35 19.778 13.935 -2.820 1.00 9.91 C\nATOM 298 C SER A 35 18.858 14.698 -3.781 1.00 8.76 C\nATOM 299 O SER A 35 18.227 14.039 -4.624 1.00 10.73 O\nATOM 300 CB SER A 35 18.965 13.416 -1.631 1.00 11.40 C\nATOM 301 OG SER A 35 19.659 12.507 -0.862 1.00 16.75 O\nATOM 302 N HIS A 36 18.824 16.000 -3.674 1.00 8.35 N\nATOM 303 CA HIS A 36 17.931 16.835 -4.470 1.00 8.24 C\nATOM 304 C HIS A 36 18.616 18.103 -4.877 1.00 7.95 C\nATOM 305 O HIS A 36 18.445 19.170 -4.297 1.00 8.70 O\nATOM 306 CB HIS A 36 16.629 17.148 -3.681 1.00 8.76 C\nATOM 307 CG HIS A 36 15.962 15.936 -3.173 1.00 10.22 C\nATOM 308 ND1 HIS A 36 15.130 15.122 -3.916 1.00 11.26 N\nATOM 309 CD2 HIS A 36 16.038 15.336 -1.936 1.00 12.21 C\nATOM 310 CE1 HIS A 36 14.734 14.111 -3.162 1.00 13.44 C\nATOM 311 NE2 HIS A 36 15.270 14.220 -1.964 1.00 14.78 N\nATOM 312 N PRO A 37 19.488 18.028 -5.900 1.00 8.21 N\nATOM 313 CA PRO A 37 20.320 19.174 -6.246 1.00 8.71 C\nATOM 314 C PRO A 37 19.586 20.426 -6.620 1.00 8.41 C\nATOM 315 O PRO A 37 20.141 21.543 -6.531 1.00 9.53 O\nATOM 316 CB PRO A 37 21.201 18.635 -7.388 1.00 10.30 C\nATOM 317 CG PRO A 37 21.253 17.123 -7.151 1.00 10.73 C\nATOM 318 CD PRO A 37 19.884 16.806 -6.638 1.00 8.96 C\nATOM 319 N GLU A 38 18.329 20.328 -7.056 1.00 8.06 N\nATOM 320 CA GLU A 38 17.529 21.507 -7.322 1.00 8.82 C\nATOM 321 C GLU A 38 17.398 22.404 -6.090 1.00 8.76 C\nATOM 322 O GLU A 38 17.187 23.608 -6.229 1.00 10.82 O\nATOM 323 CB GLU A 38 16.152 21.114 -7.851 1.00 9.52 C\nATOM 324 CG GLU A 38 15.237 20.336 -6.950 1.00 9.86 C\nATOM 325 CD GLU A 38 15.381 18.851 -6.979 1.00 9.03 C\nATOM 326 OE1 GLU A 38 16.533 18.331 -7.010 1.00 8.89 O\nATOM 327 OE2 GLU A 38 14.310 18.195 -6.902 1.00 11.21 O\nATOM 328 N THR A 39 17.463 21.805 -4.896 1.00 7.48 N\nATOM 329 CA THR A 39 17.322 22.578 -3.685 1.00 7.30 C\nATOM 330 C THR A 39 18.517 23.487 -3.446 1.00 7.44 C\nATOM 331 O THR A 39 18.357 24.640 -2.994 1.00 8.38 O\nATOM 332 CB THR A 39 17.124 21.671 -2.459 1.00 7.38 C\nATOM 333 OG1 THR A 39 18.261 20.881 -2.182 1.00 7.30 O\nATOM 334 CG2 THR A 39 15.858 20.841 -2.594 1.00 7.78 C\nATOM 335 N LEU A 40 19.723 23.015 -3.786 1.00 8.18 N\nATOM 336 CA LEU A 40 20.928 23.813 -3.598 1.00 8.28 C\nATOM 337 C LEU A 40 20.869 25.078 -4.433 1.00 8.73 C\nATOM 338 O LEU A 40 21.314 26.182 -4.022 1.00 9.26 O\nATOM 339 CB LEU A 40 22.137 22.925 -3.985 1.00 8.56 C\nATOM 340 CG LEU A 40 23.478 23.617 -3.940 1.00 9.45 C\nATOM 341 CD1 LEU A 40 23.736 24.182 -2.562 1.00 12.52 C\nATOM 342 CD2 LEU A 40 24.550 22.620 -4.397 1.00 13.00 C\nATOM 343 N GLU A 41 20.296 24.941 -5.634 1.00 9.53 N\nATOM 344 CA GLU A 41 20.239 26.028 -6.564 1.00 11.39 C\nATOM 345 C GLU A 41 19.415 27.175 -6.039 1.00 10.44 C\nATOM 346 O GLU A 41 19.588 28.319 -6.491 1.00 13.16 O\nATOM 347 CB AGLU A 41 19.502 25.484 -7.809 0.51 14.33 C\nATOM 349 CG AGLU A 41 19.352 26.247 -9.071 0.51 12.79 C\nATOM 351 CD AGLU A 41 20.613 26.541 -9.855 0.51 14.26 C\nATOM 353 OE1AGLU A 41 21.731 26.358 -9.355 0.51 17.39 O\nATOM 355 OE2AGLU A 41 20.470 26.999 -11.016 0.51 17.15 O\nATOM 357 N LYS A 42 18.494 26.972 -5.062 1.00 9.77 N\nATOM 358 CA LYS A 42 17.728 28.019 -4.446 1.00 9.76 C\nATOM 359 C LYS A 42 18.500 28.945 -3.516 1.00 9.34 C\nATOM 360 O LYS A 42 17.991 29.953 -3.034 1.00 11.39 O\nATOM 361 CB LYS A 42 16.521 27.452 -3.648 1.00 10.59 C\nATOM 362 CG LYS A 42 15.476 26.746 -4.532 1.00 12.15 C\nATOM 363 CD LYS A 42 14.654 27.800 -5.294 1.00 16.68 C\nATOM 364 CE LYS A 42 13.643 27.097 -6.169 1.00 18.35 C\nATOM 365 NZ LYS A 42 12.661 28.012 -6.837 1.00 20.42 N\nATOM 366 N PHE A 43 19.743 28.573 -3.184 1.00 9.02 N\nATOM 367 CA PHE A 43 20.573 29.297 -2.236 1.00 9.02 C\nATOM 368 C PHE A 43 21.710 30.021 -2.970 1.00 9.69 C\nATOM 369 O PHE A 43 22.713 29.401 -3.280 1.00 9.01 O\nATOM 370 CB PHE A 43 21.168 28.364 -1.199 1.00 8.68 C\nATOM 371 CG PHE A 43 20.191 27.773 -0.248 1.00 8.04 C\nATOM 372 CD1 PHE A 43 19.571 26.578 -0.558 1.00 9.18 C\nATOM 373 CD2 PHE A 43 19.906 28.418 0.941 1.00 8.49 C\nATOM 374 CE1 PHE A 43 18.721 26.006 0.361 1.00 10.40 C\nATOM 375 CE2 PHE A 43 19.022 27.813 1.845 1.00 9.80 C\nATOM 376 CZ PHE A 43 18.412 26.619 1.539 1.00 10.44 C\nATOM 377 N ASP A 44 21.549 31.298 -3.222 1.00 13.09 N\nATOM 378 CA ASP A 44 22.672 32.102 -3.726 1.00 16.30 C\nATOM 379 C ASP A 44 23.901 31.943 -2.810 1.00 15.04 C\nATOM 380 O ASP A 44 25.000 31.958 -3.372 1.00 16.16 O\nATOM 381 CB ASP A 44 22.237 33.575 -3.833 1.00 18.02 C\nATOM 382 CG ASP A 44 21.326 33.784 -5.013 1.00 23.32 C\nATOM 383 OD1 ASP A 44 21.033 32.892 -5.845 1.00 27.24 O\nATOM 384 OD2 ASP A 44 20.842 34.938 -5.068 1.00 34.45 O\nATOM 385 N ARG A 45 23.773 31.785 -1.486 1.00 14.10 N\nATOM 386 CA ARG A 45 24.855 31.645 -0.546 1.00 16.07 C\nATOM 387 C ARG A 45 25.640 30.397 -0.802 1.00 12.18 C\nATOM 388 O ARG A 45 26.787 30.325 -0.382 1.00 14.49 O\nATOM 389 CB ARG A 45 24.381 31.520 0.935 1.00 18.24 C\nATOM 390 CG ARG A 45 24.167 32.765 1.701 1.00 21.18 C\nATOM 391 CD ARG A 45 23.242 32.692 2.901 1.00 20.86 C\nATOM 392 NE ARG A 45 24.001 32.330 4.111 1.00 16.70 N\nATOM 393 CZ ARG A 45 23.381 32.203 5.305 1.00 19.04 C\nATOM 394 NH1 ARG A 45 22.093 32.413 5.415 1.00 22.22 N\nATOM 395 NH2 ARG A 45 24.130 31.841 6.363 1.00 22.01 N\nATOM 396 N PHE A 46 24.967 29.351 -1.325 1.00 9.21 N\nATOM 397 CA PHE A 46 25.554 28.009 -1.284 1.00 8.71 C\nATOM 398 C PHE A 46 25.763 27.367 -2.626 1.00 9.27 C\nATOM 399 O PHE A 46 26.447 26.342 -2.706 1.00 9.38 O\nATOM 400 CB PHE A 46 24.754 27.055 -0.348 1.00 8.85 C\nATOM 401 CG PHE A 46 24.597 27.593 1.041 1.00 8.89 C\nATOM 402 CD1 PHE A 46 25.675 28.055 1.740 1.00 8.59 C\nATOM 403 CD2 PHE A 46 23.353 27.690 1.644 1.00 10.29 C\nATOM 404 CE1 PHE A 46 25.526 28.608 3.005 1.00 10.18 C\nATOM 405 CE2 PHE A 46 23.187 28.236 2.915 1.00 11.73 C\nATOM 406 CZ PHE A 46 24.294 28.685 3.603 1.00 10.15 C\nATOM 407 N LYS A 47 25.204 27.913 -3.667 1.00 9.75 N\nATOM 408 CA LYS A 47 25.246 27.211 -4.946 1.00 11.65 C\nATOM 409 C LYS A 47 26.656 27.120 -5.541 1.00 11.61 C\nATOM 410 O LYS A 47 26.905 26.277 -6.429 1.00 15.36 O\nATOM 411 CB ALYS A 47 24.145 27.775 -5.786 0.68 13.34 C\nATOM 413 CG ALYS A 47 24.357 29.143 -6.395 0.68 15.88 C\nATOM 415 CD ALYS A 47 23.165 29.630 -7.176 0.68 21.17 C\nATOM 417 CE ALYS A 47 23.468 30.812 -8.081 0.68 27.23 C\nATOM 419 NZ ALYS A 47 22.281 31.062 -8.935 0.68 46.37 N\nATOM 421 N HIS A 48 27.642 27.836 -4.999 1.00 10.16 N\nATOM 422 CA HIS A 48 29.042 27.646 -5.398 1.00 11.78 C\nATOM 423 C HIS A 48 29.612 26.321 -4.932 1.00 12.00 C\nATOM 424 O HIS A 48 30.702 25.900 -5.342 1.00 17.17 O\nATOM 425 CB HIS A 48 29.925 28.745 -4.873 1.00 11.76 C\nATOM 426 CG HIS A 48 30.169 28.786 -3.396 1.00 10.83 C\nATOM 427 ND1 HIS A 48 29.302 29.364 -2.494 1.00 12.20 N\nATOM 428 CD2 HIS A 48 31.197 28.269 -2.646 1.00 12.19 C\nATOM 429 CE1 HIS A 48 29.805 29.205 -1.280 1.00 12.89 C\nATOM 430 NE2 HIS A 48 30.936 28.532 -1.321 1.00 12.37 N\nATOM 431 N LEU A 49 28.994 25.667 -3.955 1.00 9.68 N\nATOM 432 CA LEU A 49 29.487 24.404 -3.403 1.00 9.52 C\nATOM 433 C LEU A 49 29.201 23.247 -4.372 1.00 10.58 C\nATOM 434 O LEU A 49 28.071 23.037 -4.802 1.00 14.78 O\nATOM 435 CB LEU A 49 28.826 24.173 -2.062 1.00 9.42 C\nATOM 436 CG LEU A 49 29.087 25.234 -1.012 1.00 9.17 C\nATOM 437 CD1 LEU A 49 28.143 25.121 0.162 1.00 10.47 C\nATOM 438 CD2 LEU A 49 30.517 25.235 -0.511 1.00 10.13 C\nATOM 439 N LYS A 50 30.256 22.487 -4.736 1.00 10.39 N\nATOM 440 CA LYS A 50 30.184 21.492 -5.800 1.00 11.78 C\nATOM 441 C LYS A 50 30.467 20.048 -5.335 1.00 11.37 C\nATOM 442 O LYS A 50 30.231 19.102 -6.145 1.00 12.69 O\nATOM 443 CB LYS A 50 31.271 21.780 -6.891 1.00 18.70 C\nATOM 444 CG LYS A 50 31.192 23.120 -7.526 1.00 24.11 C\nATOM 445 CD LYS A 50 29.865 23.625 -8.043 1.00 28.02 C\nATOM 446 CE LYS A 50 30.072 25.092 -8.456 1.00 32.97 C\nATOM 447 NZ LYS A 50 28.773 25.773 -8.659 1.00 40.86 N\nATOM 448 N THR A 51 31.035 19.944 -4.079 1.00 8.96 N\nATOM 449 CA THR A 51 31.347 18.646 -3.495 1.00 8.96 C\nATOM 450 C THR A 51 30.857 18.596 -2.057 1.00 7.74 C\nATOM 451 O THR A 51 30.717 19.602 -1.369 1.00 8.18 O\nATOM 452 CB THR A 51 32.879 18.348 -3.510 1.00 9.73 C\nATOM 453 OG1 THR A 51 33.459 19.178 -2.518 1.00 9.75 O\nATOM 454 CG2 THR A 51 33.509 18.587 -4.849 1.00 10.28 C\nATOM 455 N GLU A 52 30.692 17.359 -1.576 1.00 7.73 N\nATOM 456 CA GLU A 52 30.343 17.167 -0.195 1.00 7.66 C\nATOM 457 C GLU A 52 31.409 17.728 0.766 1.00 7.66 C\nATOM 458 O GLU A 52 31.078 18.317 1.792 1.00 8.65 O\nATOM 459 CB GLU A 52 30.083 15.676 0.073 1.00 8.13 C\nATOM 460 CG GLU A 52 29.711 15.381 1.480 1.00 9.34 C\nATOM 461 CD GLU A 52 29.152 13.991 1.723 1.00 11.26 C\nATOM 462 OE1 GLU A 52 29.104 13.160 0.758 1.00 13.23 O\nATOM 463 OE2 GLU A 52 28.737 13.708 2.873 1.00 17.32 O\nATOM 464 N ALA A 53 32.691 17.533 0.425 1.00 8.50 N\nATOM 465 CA ALA A 53 33.737 18.078 1.267 1.00 9.32 C\nATOM 466 C ALA A 53 33.663 19.594 1.350 1.00 8.50 C\nATOM 467 O ALA A 53 33.828 20.166 2.443 1.00 8.94 O\nATOM 468 CB ALA A 53 35.104 17.655 0.743 1.00 12.29 C\nATOM 469 N GLU A 54 33.358 20.274 0.228 1.00 8.14 N\nATOM 470 CA GLU A 54 33.209 21.712 0.266 1.00 7.81 C\nATOM 471 C GLU A 54 32.032 22.107 1.146 1.00 7.13 C\nATOM 472 O GLU A 54 32.116 23.083 1.914 1.00 7.83 O\nATOM 473 CB GLU A 54 32.977 22.297 -1.144 1.00 8.45 C\nATOM 474 CG GLU A 54 34.232 22.286 -1.985 1.00 10.00 C\nATOM 475 CD GLU A 54 33.974 22.626 -3.441 1.00 11.32 C\nATOM 476 OE1 GLU A 54 32.842 22.880 -3.874 1.00 15.20 O\nATOM 477 OE2 GLU A 54 34.981 22.652 -4.239 1.00 16.37 O\nATOM 478 N MET A 55 30.922 21.377 1.049 1.00 6.67 N\nATOM 479 CA MET A 55 29.783 21.655 1.892 1.00 6.73 C\nATOM 480 C MET A 55 30.133 21.523 3.374 1.00 7.25 C\nATOM 481 O MET A 55 29.761 22.386 4.188 1.00 7.64 O\nATOM 482 CB MET A 55 28.613 20.740 1.516 1.00 6.47 C\nATOM 483 CG MET A 55 28.066 20.969 0.126 1.00 7.25 C\nATOM 484 SD MET A 55 26.871 19.672 -0.277 1.00 8.79 S\nATOM 485 CE MET A 55 26.628 19.995 -2.030 1.00 12.14 C\nATOM 486 N LYS A 56 30.832 20.434 3.716 1.00 7.39 N\nATOM 487 CA LYS A 56 31.173 20.193 5.111 1.00 9.18 C\nATOM 488 C LYS A 56 32.157 21.240 5.655 1.00 9.57 C\nATOM 489 O LYS A 56 32.146 21.512 6.848 1.00 13.37 O\nATOM 490 CB ALYS A 56 31.737 18.765 5.215 0.47 10.36 C\nATOM 492 CG ALYS A 56 30.830 17.575 5.388 0.47 12.59 C\nATOM 494 CD ALYS A 56 31.444 16.209 5.200 0.47 14.70 C\nATOM 496 CE ALYS A 56 30.389 15.118 5.395 0.47 17.03 C\nATOM 498 NZ ALYS A 56 29.156 15.218 4.598 0.47 23.70 N\nATOM 500 N ALA A 57 32.952 21.864 4.768 1.00 7.75 N\nATOM 501 CA ALA A 57 33.926 22.865 5.171 1.00 8.03 C\nATOM 502 C ALA A 57 33.334 24.274 5.227 1.00 7.71 C\nATOM 503 O ALA A 57 34.107 25.210 5.532 1.00 10.38 O\nATOM 504 CB ALA A 57 35.091 22.835 4.205 1.00 9.86 C\nATOM 505 N SER A 58 32.106 24.483 4.846 1.00 6.63 N\nATOM 506 CA SER A 58 31.540 25.829 4.823 1.00 6.36 C\nATOM 507 C SER A 58 30.925 26.233 6.162 1.00 6.36 C\nATOM 508 O SER A 58 29.927 25.647 6.622 1.00 6.59 O\nATOM 509 CB SER A 58 30.452 25.910 3.734 1.00 6.73 C\nATOM 510 OG SER A 58 29.751 27.138 3.843 1.00 6.87 O\nATOM 511 N GLU A 59 31.529 27.207 6.799 1.00 6.73 N\nATOM 512 CA GLU A 59 31.010 27.703 8.081 1.00 7.15 C\nATOM 513 C GLU A 59 29.694 28.384 7.860 1.00 6.79 C\nATOM 514 O GLU A 59 28.793 28.306 8.715 1.00 7.74 O\nATOM 515 CB GLU A 59 32.017 28.637 8.754 1.00 7.80 C\nATOM 516 CG GLU A 59 31.646 28.946 10.161 1.00 8.29 C\nATOM 517 CD GLU A 59 31.672 27.803 11.130 1.00 8.32 C\nATOM 518 OE1 GLU A 59 32.171 26.699 10.764 1.00 9.05 O\nATOM 519 OE2 GLU A 59 31.226 27.959 12.296 1.00 10.40 O\nATOM 520 N ASP A 60 29.521 29.060 6.738 1.00 7.07 N\nATOM 521 CA ASP A 60 28.253 29.741 6.460 1.00 7.49 C\nATOM 522 C ASP A 60 27.123 28.722 6.379 1.00 6.44 C\nATOM 523 O ASP A 60 26.021 28.966 6.838 1.00 6.82 O\nATOM 524 CB ASP A 60 28.425 30.546 5.171 1.00 9.74 C\nATOM 525 CG ASP A 60 27.282 31.603 5.155 1.00 12.46 C\nATOM 526 OD1 ASP A 60 27.040 32.282 6.190 1.00 14.97 O\nATOM 527 OD2 ASP A 60 26.663 31.740 4.127 1.00 17.41 O\nATOM 528 N LEU A 61 27.398 27.567 5.732 1.00 6.35 N\nATOM 529 CA LEU A 61 26.379 26.516 5.654 1.00 6.49 C\nATOM 530 C LEU A 61 26.022 26.007 7.051 1.00 5.66 C\nATOM 531 O LEU A 61 24.857 25.794 7.382 1.00 6.12 O\nATOM 532 CB ALEU A 61 26.812 25.415 4.678 0.66 5.84 C\nATOM 534 CG ALEU A 61 25.737 24.307 4.483 0.66 6.49 C\nATOM 536 CD1ALEU A 61 24.492 24.957 3.919 0.66 8.45 C\nATOM 538 CD2ALEU A 61 26.271 23.180 3.615 0.66 9.25 C\nATOM 540 N LYS A 62 27.048 25.791 7.896 1.00 5.95 N\nATOM 541 CA LYS A 62 26.833 25.354 9.250 1.00 6.02 C\nATOM 542 C LYS A 62 25.969 26.343 10.027 1.00 5.94 C\nATOM 543 O LYS A 62 25.024 25.959 10.748 1.00 6.91 O\nATOM 544 CB LYS A 62 28.179 25.141 9.940 1.00 6.82 C\nATOM 545 CG LYS A 62 28.121 24.493 11.293 1.00 7.48 C\nATOM 546 CD LYS A 62 29.530 24.193 11.799 1.00 8.73 C\nATOM 547 CE LYS A 62 29.516 23.514 13.129 1.00 8.58 C\nATOM 548 NZ LYS A 62 30.885 23.123 13.550 1.00 9.60 N\nATOM 549 N LYS A 63 26.234 27.644 9.879 1.00 6.38 N\nATOM 550 CA LYS A 63 25.434 28.671 10.530 1.00 7.36 C\nATOM 551 C LYS A 63 24.014 28.592 10.074 1.00 6.58 C\nATOM 552 O LYS A 63 23.064 28.723 10.862 1.00 7.54 O\nATOM 553 CB ALYS A 63 25.970 30.082 10.167 0.59 8.93 C\nATOM 555 CG ALYS A 63 27.126 30.417 11.077 0.59 11.71 C\nATOM 557 CD ALYS A 63 27.765 31.709 10.589 0.59 15.51 C\nATOM 559 CE ALYS A 63 26.810 32.844 10.467 0.59 15.38 C\nATOM 561 NZ ALYS A 63 26.388 33.542 11.695 0.59 26.57 N\nATOM 563 N HIS A 64 23.794 28.457 8.761 1.00 6.88 N\nATOM 564 CA HIS A 64 22.424 28.365 8.264 1.00 6.91 C\nATOM 565 C HIS A 64 21.689 27.139 8.785 1.00 6.48 C\nATOM 566 O HIS A 64 20.495 27.202 9.112 1.00 7.00 O\nATOM 567 CB AHIS A 64 22.389 28.601 6.796 0.50 5.99 C\nATOM 569 CG AHIS A 64 21.014 28.662 6.299 0.50 6.35 C\nATOM 571 ND1AHIS A 64 20.201 29.698 6.672 0.50 7.41 N\nATOM 573 CD2AHIS A 64 20.284 27.770 5.568 0.50 7.92 C\nATOM 575 CE1AHIS A 64 19.007 29.465 6.113 0.50 7.23 C\nATOM 577 NE2AHIS A 64 19.031 28.290 5.418 0.50 7.97 N\nATOM 579 N GLY A 65 22.399 25.984 8.892 1.00 6.08 N\nATOM 580 CA GLY A 65 21.755 24.840 9.442 1.00 6.57 C\nATOM 581 C GLY A 65 21.259 25.057 10.868 1.00 6.28 C\nATOM 582 O GLY A 65 20.189 24.597 11.245 1.00 6.32 O\nATOM 583 N VAL A 66 22.026 25.831 11.664 1.00 7.03 N\nATOM 584 CA VAL A 66 21.554 26.207 12.989 1.00 7.39 C\nATOM 585 C VAL A 66 20.298 27.058 12.894 1.00 7.13 C\nATOM 586 O VAL A 66 19.336 26.821 13.659 1.00 7.94 O\nATOM 587 CB VAL A 66 22.651 26.946 13.797 1.00 8.67 C\nATOM 588 CG1 VAL A 66 22.103 27.483 15.098 1.00 10.49 C\nATOM 589 CG2 VAL A 66 23.825 25.989 14.047 1.00 10.22 C\nATOM 590 N THR A 67 20.257 28.035 11.999 1.00 7.27 N\nATOM 591 CA THR A 67 19.055 28.848 11.830 1.00 7.44 C\nATOM 592 C THR A 67 17.831 27.967 11.526 1.00 6.57 C\nATOM 593 O THR A 67 16.762 28.140 12.122 1.00 7.79 O\nATOM 594 CB THR A 67 19.293 29.882 10.734 1.00 8.44 C\nATOM 595 OG1 THR A 67 20.345 30.718 11.209 1.00 11.45 O\nATOM 596 CG2 THR A 67 18.024 30.655 10.410 1.00 10.12 C\nATOM 597 N VAL A 68 17.992 27.041 10.592 1.00 6.09 N\nATOM 598 CA VAL A 68 16.871 26.185 10.188 1.00 5.62 C\nATOM 599 C VAL A 68 16.385 25.334 11.335 1.00 5.66 C\nATOM 600 O VAL A 68 15.184 25.276 11.650 1.00 5.95 O\nATOM 601 CB VAL A 68 17.274 25.305 8.988 1.00 5.96 C\nATOM 602 CG1 VAL A 68 16.175 24.317 8.651 1.00 6.76 C\nATOM 603 CG2 VAL A 68 17.610 26.164 7.792 1.00 7.05 C\nATOM 604 N LEU A 69 17.296 24.637 12.013 1.00 5.78 N\nATOM 605 CA LEU A 69 16.889 23.715 13.063 1.00 6.51 C\nATOM 606 C LEU A 69 16.386 24.442 14.287 1.00 6.57 C\nATOM 607 O LEU A 69 15.519 23.945 15.007 1.00 7.44 O\nATOM 608 CB LEU A 69 17.978 22.738 13.429 1.00 7.11 C\nATOM 609 CG LEU A 69 18.382 21.778 12.294 1.00 7.82 C\nATOM 610 CD1 LEU A 69 19.325 20.739 12.893 1.00 8.72 C\nATOM 611 CD2 LEU A 69 17.198 21.090 11.613 1.00 9.11 C\nATOM 612 N THR A 70 16.897 25.644 14.564 1.00 7.01 N\nATOM 613 CA THR A 70 16.389 26.446 15.680 1.00 8.50 C\nATOM 614 C THR A 70 14.929 26.800 15.412 1.00 7.44 C\nATOM 615 O THR A 70 14.093 26.685 16.330 1.00 8.14 O\nATOM 616 CB THR A 70 17.253 27.730 15.866 1.00 10.67 C\nATOM 617 OG1 THR A 70 18.569 27.306 16.211 1.00 14.06 O\nATOM 618 CG2 THR A 70 16.719 28.615 16.950 1.00 15.40 C\nATOM 619 N ALA A 71 14.615 27.221 14.187 1.00 7.21 N\nATOM 620 CA ALA A 71 13.215 27.552 13.842 1.00 7.08 C\nATOM 621 C ALA A 71 12.357 26.294 13.964 1.00 6.44 C\nATOM 622 O ALA A 71 11.231 26.358 14.489 1.00 7.03 O\nATOM 623 CB ALA A 71 13.142 28.175 12.477 1.00 8.08 C\nATOM 624 N LEU A 72 12.827 25.165 13.422 1.00 6.01 N\nATOM 625 CA LEU A 72 12.016 23.940 13.482 1.00 6.21 C\nATOM 626 C LEU A 72 11.784 23.503 14.906 1.00 6.07 C\nATOM 627 O LEU A 72 10.689 23.059 15.265 1.00 6.72 O\nATOM 628 CB LEU A 72 12.676 22.849 12.650 1.00 6.24 C\nATOM 629 CG LEU A 72 11.905 21.539 12.609 1.00 7.01 C\nATOM 630 CD1 LEU A 72 10.485 21.724 12.040 1.00 9.12 C\nATOM 631 CD2 LEU A 72 12.669 20.528 11.763 1.00 8.61 C\nATOM 632 N GLY A 73 12.806 23.561 15.760 1.00 6.72 N\nATOM 633 CA GLY A 73 12.641 23.149 17.132 1.00 7.32 C\nATOM 634 C GLY A 73 11.597 23.990 17.838 1.00 7.22 C\nATOM 635 O GLY A 73 10.783 23.490 18.623 1.00 7.93 O\nATOM 636 N ALA A 74 11.606 25.305 17.583 1.00 7.76 N\nATOM 637 CA ALA A 74 10.619 26.205 18.214 1.00 8.64 C\nATOM 638 C ALA A 74 9.218 25.823 17.798 1.00 8.24 C\nATOM 639 O ALA A 74 8.284 25.867 18.583 1.00 9.64 O\nATOM 640 CB ALA A 74 10.927 27.655 17.894 1.00 9.56 C\nATOM 641 N ILE A 75 9.049 25.441 16.516 1.00 7.29 N\nATOM 642 CA ILE A 75 7.759 24.959 16.029 1.00 6.77 C\nATOM 643 C ILE A 75 7.387 23.652 16.700 1.00 6.90 C\nATOM 644 O ILE A 75 6.231 23.520 17.189 1.00 7.92 O\nATOM 645 CB ILE A 75 7.843 24.799 14.507 1.00 7.26 C\nATOM 646 CG1 ILE A 75 7.857 26.145 13.790 1.00 8.86 C\nATOM 647 CG2 ILE A 75 6.701 23.952 13.937 1.00 8.30 C\nATOM 648 CD1 ILE A 75 8.369 26.085 12.380 1.00 10.87 C\nATOM 649 N LEU A 76 8.256 22.660 16.722 1.00 6.86 N\nATOM 650 CA LEU A 76 7.911 21.336 17.288 1.00 6.79 C\nATOM 651 C LEU A 76 7.476 21.484 18.746 1.00 6.99 C\nATOM 652 O LEU A 76 6.569 20.763 19.179 1.00 7.97 O\nATOM 653 CB LEU A 76 9.047 20.333 17.126 1.00 7.14 C\nATOM 654 CG LEU A 76 9.406 19.972 15.668 1.00 7.26 C\nATOM 655 CD1 LEU A 76 10.640 19.100 15.664 1.00 8.99 C\nATOM 656 CD2 LEU A 76 8.263 19.224 15.008 1.00 8.15 C\nATOM 657 N LYS A 77 8.157 22.335 19.506 1.00 7.59 N\nATOM 658 CA LYS A 77 7.831 22.452 20.926 1.00 8.85 C\nATOM 659 C LYS A 77 6.488 23.081 21.197 1.00 8.81 C\nATOM 660 O LYS A 77 5.968 23.005 22.312 1.00 11.78 O\nATOM 661 CB LYS A 77 8.957 23.208 21.616 1.00 10.78 C\nATOM 662 CG LYS A 77 10.243 22.368 21.674 1.00 11.51 C\nATOM 663 CD LYS A 77 11.429 23.219 22.131 1.00 12.87 C\nATOM 664 CE LYS A 77 12.713 22.494 21.926 1.00 15.34 C\nATOM 665 NZ LYS A 77 13.857 23.345 22.347 1.00 23.06 N\nATOM 666 N LYS A 78 5.854 23.710 20.161 1.00 8.30 N\nATOM 667 CA LYS A 78 4.499 24.207 20.246 1.00 9.69 C\nATOM 668 C LYS A 78 3.494 23.073 20.078 1.00 10.06 C\nATOM 669 O LYS A 78 2.294 23.342 20.298 1.00 12.22 O\nATOM 670 CB LYS A 78 4.207 25.289 19.246 1.00 11.11 C\nATOM 671 CG LYS A 78 4.990 26.561 19.414 1.00 14.93 C\nATOM 672 CD LYS A 78 4.868 27.144 20.795 1.00 23.94 C\nATOM 673 CE LYS A 78 3.644 28.044 20.849 1.00 29.20 C\nATOM 674 NZ LYS A 78 4.072 29.445 21.138 1.00 42.82 N\nATOM 675 N LYS A 79 3.870 21.869 19.700 1.00 9.02 N\nATOM 676 CA LYS A 79 2.992 20.719 19.615 1.00 9.20 C\nATOM 677 C LYS A 79 1.728 21.048 18.845 1.00 10.07 C\nATOM 678 O LYS A 79 0.598 20.739 19.236 1.00 11.75 O\nATOM 679 CB LYS A 79 2.648 20.172 20.988 1.00 9.70 C\nATOM 680 CG LYS A 79 3.886 19.734 21.765 1.00 10.61 C\nATOM 681 CD LYS A 79 3.654 19.479 23.233 1.00 11.40 C\nATOM 682 CE LYS A 79 2.737 18.311 23.503 1.00 11.82 C\nATOM 683 NZ LYS A 79 2.435 18.254 24.961 1.00 11.57 N\nATOM 684 N GLY A 80 1.964 21.631 17.656 1.00 10.22 N\nATOM 685 CA GLY A 80 0.825 21.934 16.771 1.00 11.39 C\nATOM 686 C GLY A 80 0.291 23.349 16.917 1.00 10.87 C\nATOM 687 O GLY A 80 -0.332 23.833 15.971 1.00 12.32 O\nATOM 688 N HIS A 81 0.516 23.992 18.055 1.00 12.07 N\nATOM 689 CA HIS A 81 -0.013 25.350 18.278 1.00 12.53 C\nATOM 690 C HIS A 81 0.996 26.372 17.784 1.00 12.00 C\nATOM 691 O HIS A 81 1.512 27.207 18.547 1.00 13.60 O\nATOM 692 CB HIS A 81 -0.246 25.587 19.762 1.00 14.71 C\nATOM 693 CG HIS A 81 -1.227 24.643 20.348 1.00 17.30 C\nATOM 694 ND1 HIS A 81 -2.477 25.102 20.544 1.00 27.15 N\nATOM 695 CD2 HIS A 81 -1.174 23.369 20.805 1.00 21.37 C\nATOM 696 CE1 HIS A 81 -3.192 24.128 21.073 1.00 30.64 C\nATOM 697 NE2 HIS A 81 -2.426 23.039 21.246 1.00 27.78 N\nATOM 698 N HIS A 82 1.337 26.259 16.478 1.00 12.56 N\nATOM 699 CA HIS A 82 2.472 26.958 15.867 1.00 11.99 C\nATOM 700 C HIS A 82 2.100 27.993 14.839 1.00 12.39 C\nATOM 701 O HIS A 82 2.921 28.389 14.003 1.00 12.00 O\nATOM 702 CB HIS A 82 3.431 25.903 15.244 1.00 10.84 C\nATOM 703 CG HIS A 82 2.766 24.943 14.305 1.00 9.71 C\nATOM 704 ND1 HIS A 82 3.123 23.612 14.251 1.00 10.37 N\nATOM 705 CD2 HIS A 82 1.811 25.178 13.351 1.00 10.73 C\nATOM 706 CE1 HIS A 82 2.408 23.061 13.304 1.00 10.24 C\nATOM 707 NE2 HIS A 82 1.583 23.963 12.750 1.00 10.08 N\nATOM 708 N GLU A 83 0.890 28.515 14.895 1.00 13.43 N\nATOM 709 CA GLU A 83 0.448 29.457 13.878 1.00 15.38 C\nATOM 710 C GLU A 83 1.343 30.666 13.735 1.00 15.71 C\nATOM 711 O GLU A 83 1.610 31.081 12.619 1.00 15.17 O\nATOM 712 CB GLU A 83 -1.012 29.816 14.117 1.00 20.53 C\nATOM 713 CG GLU A 83 -1.834 28.863 14.940 1.00 27.85 C\nATOM 714 CD GLU A 83 -1.517 28.542 16.376 1.00 28.66 C\nATOM 715 OE1 GLU A 83 -0.708 29.249 17.024 1.00 41.07 O\nATOM 716 OE2 GLU A 83 -2.108 27.625 16.936 1.00 39.70 O\nATOM 717 N ALA A 84 1.716 31.231 14.913 1.00 14.94 N\nATOM 718 CA ALA A 84 2.482 32.453 14.914 1.00 17.02 C\nATOM 719 C ALA A 84 3.883 32.185 14.335 1.00 15.51 C\nATOM 720 O ALA A 84 4.432 33.038 13.682 1.00 19.43 O\nATOM 721 CB ALA A 84 2.685 33.055 16.278 1.00 17.29 C\nATOM 722 N GLU A 85 4.447 31.034 14.609 1.00 13.90 N\nATOM 723 CA GLU A 85 5.765 30.762 14.068 1.00 12.02 C\nATOM 724 C GLU A 85 5.715 30.529 12.581 1.00 11.09 C\nATOM 725 O GLU A 85 6.696 30.809 11.929 1.00 11.44 O\nATOM 726 CB GLU A 85 6.315 29.572 14.816 1.00 17.08 C\nATOM 727 CG GLU A 85 6.583 29.594 16.293 1.00 17.38 C\nATOM 728 CD GLU A 85 5.446 29.720 17.290 1.00 19.45 C\nATOM 729 OE1 GLU A 85 4.291 29.370 17.031 1.00 20.08 O\nATOM 730 OE2 GLU A 85 5.652 30.183 18.458 1.00 25.36 O\nATOM 731 N LEU A 86 4.628 29.920 12.084 1.00 12.00 N\nATOM 732 CA LEU A 86 4.644 29.656 10.641 1.00 11.57 C\nATOM 733 C LEU A 86 4.371 30.834 9.746 1.00 12.33 C\nATOM 734 O LEU A 86 4.797 30.719 8.631 1.00 16.19 O\nATOM 735 CB LEU A 86 3.633 28.541 10.270 1.00 11.51 C\nATOM 736 CG LEU A 86 3.938 27.115 10.789 1.00 16.56 C\nATOM 737 CD1 LEU A 86 2.989 26.062 10.237 1.00 18.02 C\nATOM 738 CD2 LEU A 86 5.380 26.700 10.697 1.00 21.06 C\nATOM 739 N LYS A 87 3.712 31.830 10.226 1.00 15.37 N\nATOM 740 CA LYS A 87 3.351 32.956 9.384 1.00 17.40 C\nATOM 741 C LYS A 87 4.543 33.555 8.656 1.00 14.61 C\nATOM 742 O LYS A 87 4.537 33.631 7.445 1.00 16.12 O\nATOM 743 CB LYS A 87 2.657 34.064 10.193 1.00 19.83 C\nATOM 744 CG LYS A 87 1.706 34.802 9.314 1.00 28.76 C\nATOM 745 CD LYS A 87 0.812 35.557 10.318 1.00 34.43 C\nATOM 746 CE LYS A 87 0.521 36.873 9.602 1.00 37.16 C\nATOM 747 NZ LYS A 87 -0.935 37.019 9.342 1.00 43.73 N\nATOM 748 N PRO A 88 5.565 33.955 9.435 1.00 16.39 N\nATOM 749 CA PRO A 88 6.673 34.597 8.717 1.00 15.76 C\nATOM 750 C PRO A 88 7.414 33.635 7.832 1.00 10.91 C\nATOM 751 O PRO A 88 7.952 34.012 6.823 1.00 12.11 O\nATOM 752 CB PRO A 88 7.542 35.191 9.825 1.00 18.37 C\nATOM 753 CG PRO A 88 7.221 34.398 11.034 1.00 18.60 C\nATOM 754 CD PRO A 88 5.743 34.078 10.917 1.00 19.10 C\nATOM 755 N LEU A 89 7.519 32.364 8.291 1.00 9.73 N\nATOM 756 CA LEU A 89 8.268 31.360 7.577 1.00 9.15 C\nATOM 757 C LEU A 89 7.613 31.042 6.231 1.00 8.31 C\nATOM 758 O LEU A 89 8.236 30.954 5.184 1.00 8.71 O\nATOM 759 CB LEU A 89 8.378 30.124 8.463 1.00 10.20 C\nATOM 760 CG LEU A 89 9.188 29.025 7.891 1.00 10.93 C\nATOM 761 CD1 LEU A 89 10.664 29.406 7.924 1.00 14.70 C\nATOM 762 CD2 LEU A 89 8.988 27.734 8.684 1.00 16.44 C\nATOM 763 N ALA A 90 6.272 30.801 6.303 1.00 9.61 N\nATOM 764 CA ALA A 90 5.574 30.545 5.033 1.00 10.97 C\nATOM 765 C ALA A 90 5.645 31.732 4.100 1.00 11.29 C\nATOM 766 O ALA A 90 5.820 31.596 2.900 1.00 12.40 O\nATOM 767 CB ALA A 90 4.102 30.197 5.337 1.00 13.56 C\nATOM 768 N GLN A 91 5.511 32.940 4.675 1.00 11.82 N\nATOM 769 CA GLN A 91 5.560 34.119 3.825 1.00 12.94 C\nATOM 770 C GLN A 91 6.900 34.224 3.139 1.00 11.68 C\nATOM 771 O GLN A 91 6.956 34.490 1.943 1.00 13.00 O\nATOM 772 CB AGLN A 91 5.216 35.309 4.718 0.53 15.60 C\nATOM 774 CG AGLN A 91 3.800 35.199 5.305 0.53 19.06 C\nATOM 776 CD AGLN A 91 3.483 36.376 6.218 0.53 22.28 C\nATOM 778 OE1AGLN A 91 4.369 36.918 6.875 0.53 34.42 O\nATOM 780 NE2AGLN A 91 2.230 36.786 6.280 0.53 27.89 N\nATOM 782 N SER A 92 8.010 34.073 3.863 1.00 10.98 N\nATOM 783 CA SER A 92 9.306 34.227 3.218 1.00 11.66 C\nATOM 784 C SER A 92 9.565 33.150 2.210 1.00 10.48 C\nATOM 785 O SER A 92 10.112 33.370 1.144 1.00 11.76 O\nATOM 786 CB SER A 92 10.418 34.340 4.235 1.00 11.12 C\nATOM 787 OG SER A 92 10.618 33.093 4.848 1.00 10.81 O\nATOM 788 N HIS A 93 9.194 31.891 2.617 1.00 9.58 N\nATOM 789 CA HIS A 93 9.514 30.786 1.728 1.00 9.00 C\nATOM 790 C HIS A 93 8.666 30.768 0.454 1.00 9.24 C\nATOM 791 O HIS A 93 9.164 30.388 -0.610 1.00 10.49 O\nATOM 792 CB HIS A 93 9.503 29.450 2.528 1.00 8.06 C\nATOM 793 CG HIS A 93 10.705 29.330 3.406 1.00 7.74 C\nATOM 794 ND1 HIS A 93 10.972 30.184 4.450 1.00 9.02 N\nATOM 795 CD2 HIS A 93 11.799 28.490 3.348 1.00 7.27 C\nATOM 796 CE1 HIS A 93 12.167 29.837 4.966 1.00 9.14 C\nATOM 797 NE2 HIS A 93 12.684 28.843 4.360 1.00 7.35 N\nATOM 798 N ALA A 94 7.414 31.222 0.569 1.00 9.39 N\nATOM 799 CA ALA A 94 6.586 31.332 -0.638 1.00 10.38 C\nATOM 800 C ALA A 94 7.018 32.502 -1.492 1.00 11.58 C\nATOM 801 O ALA A 94 7.172 32.364 -2.717 1.00 15.42 O\nATOM 802 CB ALA A 94 5.119 31.534 -0.233 1.00 12.11 C\nATOM 803 N THR A 95 7.137 33.684 -0.891 1.00 12.38 N\nATOM 804 CA THR A 95 7.192 34.892 -1.699 1.00 14.87 C\nATOM 805 C THR A 95 8.563 35.404 -1.972 1.00 17.76 C\nATOM 806 O THR A 95 8.745 36.104 -2.974 1.00 21.92 O\nATOM 807 CB THR A 95 6.365 36.047 -1.103 1.00 16.61 C\nATOM 808 OG1 THR A 95 7.026 36.621 0.025 1.00 18.90 O\nATOM 809 CG2 THR A 95 5.005 35.602 -0.704 1.00 16.53 C\nATOM 810 N LYS A 96 9.545 35.154 -1.130 1.00 15.75 N\nATOM 811 CA LYS A 96 10.872 35.642 -1.314 1.00 15.51 C\nATOM 812 C LYS A 96 11.823 34.539 -1.767 1.00 14.52 C\nATOM 813 O LYS A 96 12.535 34.681 -2.743 1.00 20.00 O\nATOM 814 CB ALYS A 96 11.436 36.202 0.005 0.55 17.31 C\nATOM 816 CG ALYS A 96 12.679 37.050 -0.198 0.55 22.89 C\nATOM 818 CD ALYS A 96 13.603 36.966 0.994 0.55 25.64 C\nATOM 820 CE ALYS A 96 12.970 37.433 2.292 0.55 25.33 C\nATOM 822 NZ ALYS A 96 13.768 38.577 2.830 0.55 27.83 N\nATOM 824 N HIS A 97 11.847 33.420 -1.046 1.00 11.59 N\nATOM 825 CA HIS A 97 12.824 32.363 -1.384 1.00 11.51 C\nATOM 826 C HIS A 97 12.300 31.421 -2.469 1.00 12.32 C\nATOM 827 O HIS A 97 13.104 30.740 -3.117 1.00 14.67 O\nATOM 828 CB HIS A 97 13.144 31.534 -0.135 1.00 11.26 C\nATOM 829 CG HIS A 97 13.509 32.374 1.046 1.00 10.63 C\nATOM 830 ND1 HIS A 97 14.351 33.443 0.982 1.00 11.88 N\nATOM 831 CD2 HIS A 97 13.161 32.248 2.351 1.00 10.32 C\nATOM 832 CE1 HIS A 97 14.496 33.938 2.178 1.00 11.88 C\nATOM 833 NE2 HIS A 97 13.756 33.230 3.072 1.00 10.93 N\nATOM 834 N LYS A 98 10.983 31.377 -2.712 1.00 14.49 N\nATOM 835 CA LYS A 98 10.342 30.603 -3.756 1.00 17.76 C\nATOM 836 C LYS A 98 10.650 29.106 -3.669 1.00 15.00 C\nATOM 837 O LYS A 98 11.156 28.413 -4.556 1.00 15.29 O\nATOM 838 CB LYS A 98 10.706 31.134 -5.148 1.00 24.55 C\nATOM 839 CG LYS A 98 10.371 32.603 -5.277 1.00 28.57 C\nATOM 840 CD LYS A 98 9.859 33.177 -6.560 1.00 31.90 C\nATOM 841 CE LYS A 98 9.302 34.585 -6.322 1.00 34.29 C\nATOM 842 NZ LYS A 98 9.849 35.086 -5.019 1.00 41.54 N\nATOM 843 N ILE A 99 10.233 28.606 -2.495 1.00 13.96 N\nATOM 844 CA ILE A 99 10.462 27.191 -2.191 1.00 12.88 C\nATOM 845 C ILE A 99 9.172 26.389 -2.365 1.00 14.07 C\nATOM 846 O ILE A 99 8.253 26.511 -1.565 1.00 18.45 O\nATOM 847 CB ILE A 99 11.003 27.062 -0.755 1.00 10.88 C\nATOM 848 CG1 ILE A 99 12.226 27.953 -0.547 1.00 10.15 C\nATOM 849 CG2 ILE A 99 11.274 25.603 -0.423 1.00 11.28 C\nATOM 850 CD1 ILE A 99 13.318 27.764 -1.572 1.00 11.01 C\nATOM 851 N PRO A 100 9.086 25.479 -3.316 1.00 13.59 N\nATOM 852 CA PRO A 100 7.889 24.626 -3.368 1.00 13.21 C\nATOM 853 C PRO A 100 7.670 23.729 -2.154 1.00 13.26 C\nATOM 854 O PRO A 100 8.615 23.303 -1.547 1.00 12.54 O\nATOM 855 CB PRO A 100 8.159 23.773 -4.653 1.00 16.77 C\nATOM 856 CG PRO A 100 9.176 24.503 -5.444 1.00 16.34 C\nATOM 857 CD PRO A 100 10.021 25.231 -4.419 1.00 14.11 C\nATOM 858 N ILE A 101 6.376 23.461 -1.905 1.00 14.16 N\nATOM 859 CA ILE A 101 6.116 22.468 -0.829 1.00 14.82 C\nATOM 860 C ILE A 101 6.871 21.173 -0.934 1.00 11.32 C\nATOM 861 O ILE A 101 7.299 20.541 0.032 1.00 11.72 O\nATOM 862 CB ILE A 101 4.595 22.260 -0.696 1.00 16.18 C\nATOM 863 CG1 ILE A 101 3.876 23.532 -0.324 1.00 16.91 C\nATOM 864 CG2 ILE A 101 4.298 21.214 0.370 1.00 17.93 C\nATOM 865 CD1 ILE A 101 4.250 24.105 1.005 1.00 16.89 C\nATOM 866 N LYS A 102 7.039 20.688 -2.218 1.00 11.48 N\nATOM 867 CA LYS A 102 7.758 19.461 -2.429 1.00 11.04 C\nATOM 868 C LYS A 102 9.160 19.507 -1.821 1.00 8.73 C\nATOM 869 O LYS A 102 9.689 18.517 -1.331 1.00 9.45 O\nATOM 870 CB LYS A 102 7.873 19.189 -3.941 1.00 13.50 C\nATOM 871 CG LYS A 102 8.414 17.828 -4.285 1.00 14.05 C\nATOM 872 CD LYS A 102 7.352 16.807 -3.901 1.00 18.29 C\nATOM 873 CE LYS A 102 7.778 15.404 -4.310 1.00 22.86 C\nATOM 874 NZ LYS A 102 6.766 14.434 -3.882 1.00 19.79 N\nATOM 875 N TYR A 103 9.793 20.738 -1.886 1.00 8.96 N\nATOM 876 CA TYR A 103 11.138 20.809 -1.329 1.00 8.59 C\nATOM 877 C TYR A 103 11.091 20.693 0.207 1.00 7.28 C\nATOM 878 O TYR A 103 12.059 20.225 0.806 1.00 7.83 O\nATOM 879 CB TYR A 103 11.818 22.114 -1.744 1.00 8.37 C\nATOM 880 CG TYR A 103 12.199 22.286 -3.195 1.00 9.25 C\nATOM 881 CD1 TYR A 103 11.623 21.606 -4.246 1.00 12.31 C\nATOM 882 CD2 TYR A 103 13.088 23.274 -3.544 1.00 10.94 C\nATOM 883 CE1 TYR A 103 12.003 21.847 -5.575 1.00 14.28 C\nATOM 884 CE2 TYR A 103 13.519 23.546 -4.819 1.00 13.09 C\nATOM 885 CZ TYR A 103 12.937 22.821 -5.808 1.00 14.21 C\nATOM 886 OH TYR A 103 13.299 23.091 -7.141 1.00 19.24 O\nATOM 887 N LEU A 104 9.986 21.107 0.827 1.00 7.19 N\nATOM 888 CA LEU A 104 9.785 20.849 2.244 1.00 7.25 C\nATOM 889 C LEU A 104 9.634 19.353 2.512 1.00 6.99 C\nATOM 890 O LEU A 104 10.088 18.878 3.569 1.00 7.80 O\nATOM 891 CB LEU A 104 8.616 21.652 2.785 1.00 8.09 C\nATOM 892 CG LEU A 104 8.712 23.172 2.584 1.00 9.36 C\nATOM 893 CD1 LEU A 104 7.489 23.843 3.220 1.00 12.92 C\nATOM 894 CD2 LEU A 104 9.963 23.768 3.165 1.00 11.74 C\nATOM 895 N GLU A 105 9.028 18.589 1.620 1.00 7.05 N\nATOM 896 CA GLU A 105 9.008 17.144 1.745 1.00 7.50 C\nATOM 897 C GLU A 105 10.428 16.577 1.711 1.00 6.60 C\nATOM 898 O GLU A 105 10.803 15.713 2.510 1.00 7.08 O\nATOM 899 CB GLU A 105 8.092 16.541 0.685 1.00 8.75 C\nATOM 900 CG GLU A 105 7.960 15.059 0.819 1.00 10.72 C\nATOM 901 CD GLU A 105 7.162 14.407 -0.274 1.00 12.61 C\nATOM 902 OE1 GLU A 105 6.688 15.099 -1.197 1.00 13.61 O\nATOM 903 OE2 GLU A 105 6.998 13.175 -0.237 1.00 22.97 O\nATOM 904 N PHE A 106 11.247 17.103 0.777 1.00 6.60 N\nATOM 905 CA PHE A 106 12.613 16.629 0.659 1.00 6.46 C\nATOM 906 C PHE A 106 13.406 16.914 1.972 1.00 6.24 C\nATOM 907 O PHE A 106 14.148 16.036 2.437 1.00 6.41 O\nATOM 908 CB PHE A 106 13.342 17.303 -0.494 1.00 6.82 C\nATOM 909 CG PHE A 106 12.757 17.028 -1.859 1.00 7.91 C\nATOM 910 CD1 PHE A 106 12.037 15.895 -2.154 1.00 9.95 C\nATOM 911 CD2 PHE A 106 12.975 17.974 -2.860 1.00 9.20 C\nATOM 912 CE1 PHE A 106 11.525 15.717 -3.444 1.00 11.94 C\nATOM 913 CE2 PHE A 106 12.505 17.796 -4.145 1.00 12.46 C\nATOM 914 CZ PHE A 106 11.777 16.656 -4.411 1.00 12.72 C\nATOM 915 N ILE A 107 13.288 18.108 2.534 1.00 5.88 N\nATOM 916 CA ILE A 107 14.057 18.362 3.765 1.00 5.80 C\nATOM 917 C ILE A 107 13.546 17.500 4.901 1.00 6.04 C\nATOM 918 O ILE A 107 14.297 17.081 5.783 1.00 6.31 O\nATOM 919 CB ILE A 107 14.172 19.849 4.117 1.00 6.03 C\nATOM 920 CG1 ILE A 107 15.367 20.087 5.025 1.00 6.64 C\nATOM 921 CG2 ILE A 107 12.881 20.418 4.703 1.00 6.78 C\nATOM 922 CD1 ILE A 107 15.633 21.546 5.299 1.00 7.66 C\nATOM 923 N SER A 108 12.218 17.236 4.918 1.00 6.15 N\nATOM 924 CA SER A 108 11.687 16.345 5.936 1.00 6.93 C\nATOM 925 C SER A 108 12.302 14.944 5.854 1.00 6.44 C\nATOM 926 O SER A 108 12.627 14.346 6.861 1.00 7.49 O\nATOM 927 CB SER A 108 10.152 16.316 5.802 1.00 7.74 C\nATOM 928 OG SER A 108 9.539 17.536 6.025 1.00 9.76 O\nATOM 929 N GLU A 109 12.454 14.437 4.630 1.00 6.78 N\nATOM 930 CA GLU A 109 13.115 13.145 4.470 1.00 7.75 C\nATOM 931 C GLU A 109 14.551 13.183 4.960 1.00 6.83 C\nATOM 932 O GLU A 109 14.994 12.244 5.620 1.00 7.49 O\nATOM 933 CB AGLU A 109 13.113 12.696 2.993 0.66 10.01 C\nATOM 935 CG AGLU A 109 13.723 11.377 2.647 0.66 18.52 C\nATOM 937 CD AGLU A 109 15.211 11.139 2.700 0.66 19.16 C\nATOM 939 OE1AGLU A 109 16.077 12.051 2.524 0.66 19.66 O\nATOM 941 OE2AGLU A 109 15.527 9.914 2.908 0.66 23.55 O\nATOM 943 N ALA A 110 15.256 14.273 4.696 1.00 6.61 N\nATOM 944 CA ALA A 110 16.627 14.390 5.174 1.00 7.01 C\nATOM 945 C ALA A 110 16.707 14.462 6.688 1.00 6.26 C\nATOM 946 O ALA A 110 17.589 13.831 7.296 1.00 7.31 O\nATOM 947 CB ALA A 110 17.281 15.641 4.558 1.00 7.35 C\nATOM 948 N ILE A 111 15.784 15.190 7.321 1.00 6.31 N\nATOM 949 CA ILE A 111 15.709 15.246 8.776 1.00 6.47 C\nATOM 950 C ILE A 111 15.526 13.860 9.339 1.00 6.74 C\nATOM 951 O ILE A 111 16.225 13.441 10.271 1.00 7.27 O\nATOM 952 CB ILE A 111 14.582 16.191 9.242 1.00 6.61 C\nATOM 953 CG1 ILE A 111 14.939 17.647 8.877 1.00 6.39 C\nATOM 954 CG2 ILE A 111 14.279 16.055 10.706 1.00 7.50 C\nATOM 955 CD1 ILE A 111 13.715 18.571 8.814 1.00 7.33 C\nATOM 956 N ILE A 112 14.543 13.116 8.833 1.00 6.92 N\nATOM 957 CA ILE A 112 14.260 11.788 9.333 1.00 7.86 C\nATOM 958 C ILE A 112 15.462 10.875 9.171 1.00 7.51 C\nATOM 959 O ILE A 112 15.814 10.104 10.078 1.00 8.59 O\nATOM 960 CB ILE A 112 12.970 11.239 8.675 1.00 9.20 C\nATOM 961 CG1 ILE A 112 11.773 12.068 9.140 1.00 11.71 C\nATOM 962 CG2 ILE A 112 12.780 9.767 8.898 1.00 12.81 C\nATOM 963 CD1 ILE A 112 10.479 11.880 8.382 1.00 13.59 C\nATOM 964 N HIS A 113 16.116 10.945 8.009 1.00 7.82 N\nATOM 965 CA HIS A 113 17.275 10.093 7.795 1.00 8.77 C\nATOM 966 C HIS A 113 18.396 10.366 8.801 1.00 8.00 C\nATOM 967 O HIS A 113 18.974 9.440 9.358 1.00 8.90 O\nATOM 968 CB HIS A 113 17.761 10.347 6.354 1.00 10.47 C\nATOM 969 CG HIS A 113 18.896 9.424 6.014 1.00 15.16 C\nATOM 970 ND1 HIS A 113 20.202 9.526 6.350 1.00 22.26 N\nATOM 971 CD2 HIS A 113 18.732 8.265 5.318 1.00 19.52 C\nATOM 972 CE1 HIS A 113 20.857 8.475 5.856 1.00 23.79 C\nATOM 973 NE2 HIS A 113 19.977 7.673 5.219 1.00 24.56 N\nATOM 974 N VAL A 114 18.704 11.653 9.008 1.00 7.39 N\nATOM 975 CA VAL A 114 19.775 12.019 9.928 1.00 7.54 C\nATOM 976 C VAL A 114 19.443 11.670 11.357 1.00 7.05 C\nATOM 977 O VAL A 114 20.278 11.166 12.103 1.00 7.74 O\nATOM 978 CB VAL A 114 20.136 13.506 9.730 1.00 7.19 C\nATOM 979 CG1 VAL A 114 21.031 13.998 10.840 1.00 8.55 C\nATOM 980 CG2 VAL A 114 20.771 13.714 8.363 1.00 8.25 C\nATOM 981 N LEU A 115 18.172 11.858 11.756 1.00 7.08 N\nATOM 982 CA LEU A 115 17.789 11.469 13.102 1.00 7.22 C\nATOM 983 C LEU A 115 17.961 9.969 13.307 1.00 7.38 C\nATOM 984 O LEU A 115 18.362 9.496 14.362 1.00 8.14 O\nATOM 985 CB ALEU A 115 16.437 12.026 13.484 0.48 6.83 C\nATOM 987 CG ALEU A 115 16.424 13.419 14.104 0.48 5.89 C\nATOM 989 CD1ALEU A 115 17.155 14.434 13.259 0.48 7.04 C\nATOM 991 CD2ALEU A 115 14.969 13.794 14.327 0.48 8.08 C\nATOM 993 N HIS A 116 17.637 9.175 12.283 1.00 7.85 N\nATOM 994 CA HIS A 116 17.791 7.733 12.402 1.00 8.47 C\nATOM 995 C HIS A 116 19.243 7.345 12.560 1.00 8.48 C\nATOM 996 O HIS A 116 19.602 6.463 13.313 1.00 9.96 O\nATOM 997 CB AHIS A 116 17.176 7.162 11.108 0.54 11.95 C\nATOM 999 CG AHIS A 116 17.268 5.669 11.121 0.54 13.56 C\nATOM 1001 ND1AHIS A 116 18.274 5.006 10.457 0.54 16.88 N\nATOM 1003 CD2AHIS A 116 16.503 4.742 11.718 0.54 13.58 C\nATOM 1005 CE1AHIS A 116 18.113 3.701 10.644 0.54 16.37 C\nATOM 1007 NE2AHIS A 116 17.032 3.507 11.418 0.54 15.48 N\nATOM 1009 N SER A 117 20.119 7.991 11.763 1.00 8.89 N\nATOM 1010 CA SER A 117 21.547 7.695 11.850 1.00 10.16 C\nATOM 1011 C SER A 117 22.143 8.095 13.193 1.00 9.41 C\nATOM 1012 O SER A 117 22.982 7.339 13.746 1.00 11.93 O\nATOM 1013 CB ASER A 117 22.253 8.501 10.751 0.56 11.88 C\nATOM 1015 OG ASER A 117 21.936 8.176 9.423 0.56 12.44 O\nATOM 1017 N ARG A 118 21.751 9.250 13.707 1.00 8.03 N\nATOM 1018 CA ARG A 118 22.379 9.795 14.916 1.00 8.17 C\nATOM 1019 C ARG A 118 21.766 9.229 16.198 1.00 7.69 C\nATOM 1020 O ARG A 118 22.420 9.262 17.236 1.00 8.83 O\nATOM 1021 CB AARG A 118 22.263 11.316 14.948 0.48 8.58 C\nATOM 1023 CG AARG A 118 23.352 11.941 14.089 0.48 7.68 C\nATOM 1025 CD AARG A 118 23.310 13.419 14.064 0.48 10.64 C\nATOM 1027 NE AARG A 118 24.378 14.046 13.276 0.48 9.06 N\nATOM 1029 CZ AARG A 118 25.358 14.750 13.847 0.48 9.25 C\nATOM 1031 NH1AARG A 118 25.443 14.907 15.135 0.48 10.54 N\nATOM 1033 NH2AARG A 118 26.280 15.327 13.102 0.48 9.90 N\nATOM 1035 N HIS A 119 20.470 8.834 16.168 1.00 7.31 N\nATOM 1036 CA HIS A 119 19.746 8.538 17.398 1.00 7.23 C\nATOM 1037 C HIS A 119 18.920 7.261 17.279 1.00 7.23 C\nATOM 1038 O HIS A 119 17.747 7.241 17.604 1.00 7.69 O\nATOM 1039 CB HIS A 119 18.818 9.679 17.813 1.00 7.71 C\nATOM 1040 CG HIS A 119 19.518 11.002 17.809 1.00 7.61 C\nATOM 1041 ND1 HIS A 119 20.563 11.297 18.610 1.00 7.69 N\nATOM 1042 CD2 HIS A 119 19.374 12.062 16.981 1.00 8.76 C\nATOM 1043 CE1 HIS A 119 21.024 12.520 18.317 1.00 8.07 C\nATOM 1044 NE2 HIS A 119 20.277 13.015 17.307 1.00 9.51 N\nATOM 1045 N PRO A 120 19.539 6.166 16.831 1.00 8.28 N\nATOM 1046 CA PRO A 120 18.711 4.970 16.538 1.00 8.72 C\nATOM 1047 C PRO A 120 17.915 4.476 17.753 1.00 8.29 C\nATOM 1048 O PRO A 120 16.753 4.048 17.612 1.00 9.63 O\nATOM 1049 CB PRO A 120 19.721 3.942 16.058 1.00 10.13 C\nATOM 1050 CG PRO A 120 21.064 4.417 16.596 1.00 10.54 C\nATOM 1051 CD PRO A 120 20.948 5.913 16.540 1.00 9.31 C\nATOM 1052 N GLY A 121 18.516 4.499 18.941 1.00 8.65 N\nATOM 1053 CA GLY A 121 17.835 4.026 20.120 1.00 10.28 C\nATOM 1054 C GLY A 121 16.637 4.833 20.538 1.00 9.48 C\nATOM 1055 O GLY A 121 15.787 4.339 21.268 1.00 14.08 O\nATOM 1056 N ASP A 122 16.521 6.073 20.070 1.00 8.10 N\nATOM 1057 CA ASP A 122 15.404 6.957 20.340 1.00 8.74 C\nATOM 1058 C ASP A 122 14.642 7.275 19.056 1.00 8.20 C\nATOM 1059 O ASP A 122 13.860 8.234 19.028 1.00 10.36 O\nATOM 1060 CB ASP A 122 15.874 8.232 21.061 1.00 10.63 C\nATOM 1061 CG ASP A 122 16.387 7.891 22.436 1.00 11.24 C\nATOM 1062 OD1 ASP A 122 15.658 7.520 23.333 1.00 13.51 O\nATOM 1063 OD2 ASP A 122 17.654 7.943 22.607 1.00 14.04 O\nATOM 1064 N PHE A 123 14.847 6.454 18.049 1.00 8.31 N\nATOM 1065 CA PHE A 123 14.257 6.723 16.762 1.00 8.52 C\nATOM 1066 C PHE A 123 13.903 5.410 16.098 1.00 8.86 C\nATOM 1067 O PHE A 123 14.194 5.181 14.910 1.00 10.04 O\nATOM 1068 CB PHE A 123 15.142 7.626 15.880 1.00 9.17 C\nATOM 1069 CG PHE A 123 14.342 8.437 14.886 1.00 8.65 C\nATOM 1070 CD1 PHE A 123 13.420 9.366 15.336 1.00 9.05 C\nATOM 1071 CD2 PHE A 123 14.478 8.292 13.519 1.00 9.01 C\nATOM 1072 CE1 PHE A 123 12.694 10.154 14.467 1.00 9.80 C\nATOM 1073 CE2 PHE A 123 13.771 9.076 12.648 1.00 10.18 C\nATOM 1074 CZ PHE A 123 12.886 10.017 13.098 1.00 9.77 C\nATOM 1075 N GLY A 124 13.315 4.496 16.870 1.00 9.42 N\nATOM 1076 CA GLY A 124 12.716 3.308 16.306 1.00 10.88 C\nATOM 1077 C GLY A 124 11.462 3.671 15.533 1.00 10.21 C\nATOM 1078 O GLY A 124 11.128 4.850 15.334 1.00 9.99 O\nATOM 1079 N ALA A 125 10.772 2.642 15.048 1.00 11.67 N\nATOM 1080 CA ALA A 125 9.677 2.882 14.124 1.00 11.04 C\nATOM 1081 C ALA A 125 8.602 3.751 14.717 1.00 9.87 C\nATOM 1082 O ALA A 125 8.016 4.582 14.011 1.00 9.52 O\nATOM 1083 CB ALA A 125 9.093 1.523 13.755 1.00 14.50 C\nATOM 1084 N ASP A 126 8.270 3.565 15.976 1.00 11.08 N\nATOM 1085 CA ASP A 126 7.233 4.374 16.546 1.00 11.02 C\nATOM 1086 C ASP A 126 7.621 5.880 16.478 1.00 8.29 C\nATOM 1087 O ASP A 126 6.797 6.736 16.107 1.00 8.53 O\nATOM 1088 CB AASP A 126 7.064 3.942 17.979 0.66 13.48 C\nATOM 1090 CG AASP A 126 8.293 3.902 18.850 0.66 12.65 C\nATOM 1092 OD1AASP A 126 9.498 3.969 18.533 0.66 15.72 O\nATOM 1094 OD2AASP A 126 8.000 3.735 20.078 0.66 17.39 O\nATOM 1096 N ALA A 127 8.823 6.194 16.883 1.00 8.79 N\nATOM 1097 CA ALA A 127 9.304 7.565 16.861 1.00 8.18 C\nATOM 1098 C ALA A 127 9.442 8.093 15.435 1.00 7.64 C\nATOM 1099 O ALA A 127 9.164 9.274 15.185 1.00 7.67 O\nATOM 1100 CB ALA A 127 10.625 7.681 17.590 1.00 9.02 C\nATOM 1101 N GLN A 128 9.874 7.235 14.500 1.00 7.96 N\nATOM 1102 CA GLN A 128 9.949 7.650 13.096 1.00 8.11 C\nATOM 1103 C GLN A 128 8.576 8.028 12.581 1.00 7.87 C\nATOM 1104 O GLN A 128 8.388 9.014 11.890 1.00 8.27 O\nATOM 1105 CB AGLN A 128 10.379 6.436 12.251 0.56 10.49 C\nATOM 1107 CG AGLN A 128 11.841 6.127 12.453 0.56 10.72 C\nATOM 1109 CD AGLN A 128 12.195 4.761 11.896 0.56 11.22 C\nATOM 1111 OE1AGLN A 128 11.700 4.456 10.798 0.56 10.25 O\nATOM 1113 NE2AGLN A 128 12.986 3.927 12.624 0.56 9.36 N\nATOM 1115 N GLY A 129 7.564 7.184 12.894 1.00 8.37 N\nATOM 1116 CA GLY A 129 6.217 7.508 12.465 1.00 8.55 C\nATOM 1117 C GLY A 129 5.718 8.809 13.060 1.00 7.46 C\nATOM 1118 O GLY A 129 5.064 9.616 12.377 1.00 8.20 O\nATOM 1119 N ALA A 130 5.988 9.035 14.351 1.00 7.23 N\nATOM 1120 CA ALA A 130 5.547 10.263 14.986 1.00 6.88 C\nATOM 1121 C ALA A 130 6.215 11.484 14.398 1.00 6.21 C\nATOM 1122 O ALA A 130 5.583 12.512 14.174 1.00 6.60 O\nATOM 1123 CB ALA A 130 5.818 10.167 16.489 1.00 8.08 C\nATOM 1124 N MET A 131 7.535 11.399 14.147 1.00 6.56 N\nATOM 1125 CA MET A 131 8.242 12.520 13.528 1.00 6.53 C\nATOM 1126 C MET A 131 7.735 12.770 12.099 1.00 6.95 C\nATOM 1127 O MET A 131 7.559 13.934 11.699 1.00 7.23 O\nATOM 1128 CB MET A 131 9.733 12.250 13.513 1.00 7.12 C\nATOM 1129 CG MET A 131 10.551 13.438 12.970 1.00 7.77 C\nATOM 1130 SD MET A 131 10.389 15.014 13.848 1.00 8.39 S\nATOM 1131 CE MET A 131 11.379 14.613 15.276 1.00 10.49 C\nATOM 1132 N ASN A 132 7.455 11.707 11.363 1.00 7.56 N\nATOM 1133 CA ASN A 132 6.863 11.899 10.049 1.00 8.74 C\nATOM 1134 C ASN A 132 5.550 12.650 10.192 1.00 7.19 C\nATOM 1135 O ASN A 132 5.265 13.562 9.417 1.00 7.80 O\nATOM 1136 CB ASN A 132 6.655 10.534 9.395 1.00 11.32 C\nATOM 1137 CG ASN A 132 6.120 10.850 8.024 1.00 13.60 C\nATOM 1138 OD1 ASN A 132 6.738 11.486 7.139 1.00 14.92 O\nATOM 1139 ND2 ASN A 132 4.906 10.396 7.855 1.00 17.11 N\nATOM 1140 N LYS A 133 4.716 12.298 11.148 1.00 7.17 N\nATOM 1141 CA LYS A 133 3.438 12.982 11.347 1.00 7.14 C\nATOM 1142 C LYS A 133 3.655 14.450 11.708 1.00 6.29 C\nATOM 1143 O LYS A 133 2.910 15.322 11.220 1.00 6.51 O\nATOM 1144 CB ALYS A 133 2.536 12.345 12.416 0.55 7.50 C\nATOM 1146 CG ALYS A 133 1.850 11.073 12.117 0.55 8.69 C\nATOM 1148 CD ALYS A 133 0.893 10.594 13.202 0.55 11.34 C\nATOM 1150 CE ALYS A 133 0.117 9.378 12.682 0.55 16.34 C\nATOM 1152 NZ ALYS A 133 -1.007 9.033 13.586 0.55 28.47 N\nATOM 1154 N ALA A 134 4.635 14.756 12.545 1.00 6.01 N\nATOM 1155 CA ALA A 134 4.895 16.149 12.919 1.00 5.80 C\nATOM 1156 C ALA A 134 5.346 16.951 11.717 1.00 5.70 C\nATOM 1157 O ALA A 134 4.953 18.112 11.545 1.00 6.34 O\nATOM 1158 CB ALA A 134 5.970 16.201 14.023 1.00 6.84 C\nATOM 1159 N LEU A 135 6.200 16.366 10.865 1.00 5.67 N\nATOM 1160 CA LEU A 135 6.692 17.097 9.700 1.00 6.23 C\nATOM 1161 C LEU A 135 5.606 17.190 8.632 1.00 6.11 C\nATOM 1162 O LEU A 135 5.537 18.191 7.908 1.00 7.01 O\nATOM 1163 CB LEU A 135 7.965 16.474 9.176 1.00 6.42 C\nATOM 1164 CG LEU A 135 9.120 16.528 10.187 1.00 7.28 C\nATOM 1165 CD1 LEU A 135 10.314 15.752 9.645 1.00 9.61 C\nATOM 1166 CD2 LEU A 135 9.474 17.947 10.564 1.00 13.11 C\nATOM 1167 N GLU A 136 4.722 16.197 8.541 1.00 6.44 N\nATOM 1168 CA GLU A 136 3.559 16.304 7.698 1.00 7.16 C\nATOM 1169 C GLU A 136 2.679 17.468 8.158 1.00 6.56 C\nATOM 1170 O GLU A 136 2.147 18.220 7.313 1.00 7.26 O\nATOM 1171 CB AGLU A 136 2.727 15.006 7.754 0.57 9.19 C\nATOM 1173 CG AGLU A 136 3.409 13.915 6.948 0.57 10.36 C\nATOM 1175 CD AGLU A 136 2.718 12.595 7.082 0.57 15.02 C\nATOM 1177 OE1AGLU A 136 1.931 12.323 8.012 0.57 16.44 O\nATOM 1179 OE2AGLU A 136 2.964 11.731 6.190 0.57 21.19 O\nATOM 1181 N LEU A 137 2.443 17.602 9.454 1.00 6.70 N\nATOM 1182 CA LEU A 137 1.616 18.702 9.956 1.00 6.70 C\nATOM 1183 C LEU A 137 2.209 20.055 9.606 1.00 6.55 C\nATOM 1184 O LEU A 137 1.535 20.978 9.166 1.00 6.90 O\nATOM 1185 CB LEU A 137 1.467 18.550 11.449 1.00 7.48 C\nATOM 1186 CG LEU A 137 0.674 19.650 12.157 1.00 8.38 C\nATOM 1187 CD1 LEU A 137 -0.768 19.694 11.671 1.00 11.59 C\nATOM 1188 CD2 LEU A 137 0.770 19.510 13.646 1.00 10.43 C\nATOM 1189 N PHE A 138 3.535 20.164 9.777 1.00 6.64 N\nATOM 1190 CA PHE A 138 4.269 21.352 9.382 1.00 6.76 C\nATOM 1191 C PHE A 138 3.989 21.687 7.929 1.00 6.69 C\nATOM 1192 O PHE A 138 3.628 22.819 7.575 1.00 7.40 O\nATOM 1193 CB APHE A 138 5.772 21.053 9.617 0.49 7.62 C\nATOM 1195 CG APHE A 138 6.848 21.984 9.142 0.49 6.67 C\nATOM 1197 CD1APHE A 138 7.175 23.153 9.814 0.49 8.70 C\nATOM 1199 CD2APHE A 138 7.531 21.700 7.978 0.49 7.62 C\nATOM 1201 CE1APHE A 138 8.156 24.002 9.328 0.49 9.12 C\nATOM 1203 CE2APHE A 138 8.517 22.545 7.485 0.49 8.22 C\nATOM 1205 CZ APHE A 138 8.804 23.717 8.159 0.49 9.12 C\nATOM 1207 N ARG A 139 4.160 20.696 7.046 1.00 7.16 N\nATOM 1208 CA ARG A 139 3.948 20.902 5.620 1.00 8.27 C\nATOM 1209 C ARG A 139 2.487 21.255 5.318 1.00 7.75 C\nATOM 1210 O ARG A 139 2.249 22.134 4.443 1.00 8.35 O\nATOM 1211 CB ARG A 139 4.361 19.649 4.823 1.00 8.27 C\nATOM 1212 CG ARG A 139 5.792 19.365 4.783 1.00 9.77 C\nATOM 1213 CD ARG A 139 6.170 18.451 3.655 1.00 11.86 C\nATOM 1214 NE ARG A 139 5.533 17.132 3.516 1.00 10.23 N\nATOM 1215 CZ ARG A 139 5.878 16.134 4.268 1.00 9.88 C\nATOM 1216 NH1 ARG A 139 6.808 16.237 5.196 1.00 11.77 N\nATOM 1217 NH2 ARG A 139 5.364 14.987 4.038 1.00 12.14 N\nATOM 1218 N LYS A 140 1.550 20.574 5.945 1.00 7.77 N\nATOM 1219 CA LYS A 140 0.136 20.841 5.720 1.00 8.33 C\nATOM 1220 C LYS A 140 -0.145 22.296 5.996 1.00 7.16 C\nATOM 1221 O LYS A 140 -0.844 23.004 5.223 1.00 8.35 O\nATOM 1222 CB LYS A 140 -0.696 19.928 6.652 1.00 9.78 C\nATOM 1223 CG LYS A 140 -2.194 20.239 6.636 1.00 13.19 C\nATOM 1224 CD LYS A 140 -2.938 19.434 7.728 1.00 17.91 C\nATOM 1225 CE LYS A 140 -4.359 19.848 7.902 1.00 25.51 C\nATOM 1226 NZ LYS A 140 -5.196 19.152 8.879 1.00 36.31 N\nATOM 1227 N ASP A 141 0.334 22.771 7.136 1.00 7.19 N\nATOM 1228 CA ASP A 141 0.017 24.122 7.544 1.00 7.76 C\nATOM 1229 C ASP A 141 0.734 25.164 6.735 1.00 7.80 C\nATOM 1230 O ASP A 141 0.136 26.222 6.407 1.00 9.49 O\nATOM 1231 CB ASP A 141 0.225 24.259 9.044 1.00 8.00 C\nATOM 1232 CG ASP A 141 -0.770 23.522 9.937 1.00 9.01 C\nATOM 1233 OD1 ASP A 141 -1.786 23.021 9.398 1.00 11.21 O\nATOM 1234 OD2 ASP A 141 -0.537 23.469 11.171 1.00 10.79 O\nATOM 1235 N ILE A 142 1.972 24.913 6.355 1.00 7.51 N\nATOM 1236 CA ILE A 142 2.632 25.820 5.403 1.00 7.71 C\nATOM 1237 C ILE A 142 1.877 25.821 4.076 1.00 7.82 C\nATOM 1238 O ILE A 142 1.702 26.897 3.495 1.00 8.54 O\nATOM 1239 CB AILE A 142 4.118 25.396 5.225 0.67 8.65 C\nATOM 1241 CG1AILE A 142 4.942 25.567 6.467 0.67 8.77 C\nATOM 1243 CG2AILE A 142 4.712 26.220 4.070 0.67 9.12 C\nATOM 1245 CD1AILE A 142 5.220 26.997 6.872 0.67 10.55 C\nATOM 1247 N ALA A 143 1.483 24.673 3.579 1.00 8.08 N\nATOM 1248 CA ALA A 143 0.809 24.596 2.290 1.00 8.90 C\nATOM 1249 C ALA A 143 -0.456 25.405 2.295 1.00 8.58 C\nATOM 1250 O ALA A 143 -0.783 26.036 1.262 1.00 9.56 O\nATOM 1251 CB ALA A 143 0.518 23.127 1.967 1.00 9.74 C\nATOM 1252 N ALA A 144 -1.186 25.438 3.398 1.00 8.71 N\nATOM 1253 CA ALA A 144 -2.420 26.238 3.433 1.00 9.39 C\nATOM 1254 C ALA A 144 -2.105 27.704 3.300 1.00 10.04 C\nATOM 1255 O ALA A 144 -2.854 28.464 2.675 1.00 11.60 O\nATOM 1256 CB ALA A 144 -3.209 25.926 4.709 1.00 10.62 C\nATOM 1257 N LYS A 145 -1.015 28.175 3.896 1.00 9.14 N\nATOM 1258 CA LYS A 145 -0.593 29.539 3.774 1.00 10.64 C\nATOM 1259 C LYS A 145 -0.120 29.857 2.355 1.00 10.74 C\nATOM 1260 O LYS A 145 -0.405 30.909 1.769 1.00 12.95 O\nATOM 1261 CB LYS A 145 0.467 29.898 4.793 1.00 11.56 C\nATOM 1262 CG LYS A 145 0.069 29.802 6.266 1.00 18.08 C\nATOM 1263 CD LYS A 145 -0.936 30.870 6.688 1.00 28.19 C\nATOM 1264 CE LYS A 145 -1.826 30.400 7.826 1.00 35.37 C\nATOM 1265 NZ LYS A 145 -2.979 29.618 7.269 1.00 25.89 N\nATOM 1266 N TYR A 146 0.639 28.922 1.766 1.00 9.77 N\nATOM 1267 CA TYR A 146 1.041 29.069 0.360 1.00 10.61 C\nATOM 1268 C TYR A 146 -0.225 29.250 -0.498 1.00 11.15 C\nATOM 1269 O TYR A 146 -0.235 30.068 -1.410 1.00 14.42 O\nATOM 1270 CB ATYR A 146 1.710 27.777 -0.048 0.49 9.16 C\nATOM 1272 CG ATYR A 146 3.173 27.757 0.281 0.49 8.53 C\nATOM 1274 CD1ATYR A 146 3.788 28.561 1.241 0.49 8.42 C\nATOM 1276 CD2ATYR A 146 3.968 26.870 -0.422 0.49 9.27 C\nATOM 1278 CE1ATYR A 146 5.152 28.481 1.483 0.49 7.75 C\nATOM 1280 CE2ATYR A 146 5.321 26.777 -0.189 0.49 9.67 C\nATOM 1282 CZ ATYR A 146 5.909 27.571 0.769 0.49 7.69 C\nATOM 1284 OH ATYR A 146 7.259 27.492 0.986 0.49 9.53 O\nATOM 1286 N LYS A 147 -1.250 28.453 -0.279 1.00 12.41 N\nATOM 1287 CA LYS A 147 -2.455 28.490 -1.105 1.00 15.07 C\nATOM 1288 C LYS A 147 -3.090 29.853 -0.959 1.00 15.77 C\nATOM 1289 O LYS A 147 -3.519 30.453 -1.970 1.00 18.81 O\nATOM 1290 CB LYS A 147 -3.366 27.310 -0.725 1.00 15.52 C\nATOM 1291 CG LYS A 147 -4.628 27.221 -1.592 1.00 16.76 C\nATOM 1292 CD LYS A 147 -5.563 26.087 -1.202 1.00 22.46 C\nATOM 1293 CE LYS A 147 -6.875 26.138 -1.994 1.00 30.28 C\nATOM 1294 NZ LYS A 147 -6.907 25.262 -3.177 1.00 41.60 N\nATOM 1295 N GLU A 148 -3.213 30.366 0.248 1.00 16.07 N\nATOM 1296 CA GLU A 148 -3.772 31.712 0.449 1.00 18.47 C\nATOM 1297 C GLU A 148 -3.044 32.694 -0.447 1.00 19.64 C\nATOM 1298 O GLU A 148 -3.667 33.536 -1.110 1.00 23.57 O\nATOM 1299 CB GLU A 148 -3.659 32.032 1.924 1.00 19.68 C\nATOM 1300 CG GLU A 148 -4.001 33.475 2.276 1.00 23.62 C\nATOM 1301 CD GLU A 148 -3.705 33.769 3.736 1.00 27.20 C\nATOM 1302 OE1 GLU A 148 -3.482 32.863 4.562 1.00 30.79 O\nATOM 1303 OE2 GLU A 148 -3.659 34.981 4.054 1.00 39.07 O\nATOM 1304 N LEU A 149 -1.718 32.624 -0.469 1.00 14.93 N\nATOM 1305 CA LEU A 149 -0.870 33.550 -1.190 1.00 15.84 C\nATOM 1306 C LEU A 149 -0.743 33.299 -2.689 1.00 15.52 C\nATOM 1307 O LEU A 149 -0.105 34.094 -3.379 1.00 21.00 O\nATOM 1308 CB LEU A 149 0.513 33.513 -0.534 1.00 14.38 C\nATOM 1309 CG LEU A 149 0.602 34.120 0.856 1.00 15.73 C\nATOM 1310 CD1 LEU A 149 1.972 33.825 1.441 1.00 18.02 C\nATOM 1311 CD2 LEU A 149 0.338 35.610 0.807 1.00 27.92 C\nATOM 1312 N GLY A 150 -1.327 32.199 -3.108 1.00 14.64 N\nATOM 1313 CA GLY A 150 -1.223 31.968 -4.522 1.00 15.82 C\nATOM 1314 C GLY A 150 0.015 31.316 -4.997 1.00 15.12 C\nATOM 1315 O GLY A 150 0.306 31.382 -6.183 1.00 17.79 O\nATOM 1316 N TYR A 151 0.741 30.645 -4.124 1.00 16.93 N\nATOM 1317 CA TYR A 151 1.894 29.853 -4.417 1.00 20.10 C\nATOM 1318 C TYR A 151 1.705 28.352 -4.172 1.00 26.94 C\nATOM 1319 O TYR A 151 2.668 27.575 -4.301 1.00 41.24 O\nATOM 1320 CB ATYR A 151 3.020 30.468 -3.455 0.50 17.82 C\nATOM 1322 CG ATYR A 151 4.370 29.863 -3.805 0.50 15.18 C\nATOM 1324 CD1ATYR A 151 4.979 30.177 -5.030 0.50 15.93 C\nATOM 1326 CD2ATYR A 151 4.995 28.955 -2.949 0.50 14.01 C\nATOM 1328 CE1ATYR A 151 6.194 29.598 -5.347 0.50 16.35 C\nATOM 1330 CE2ATYR A 151 6.178 28.389 -3.312 0.50 15.27 C\nATOM 1332 CZ ATYR A 151 6.777 28.710 -4.502 0.50 14.13 C\nATOM 1334 OH ATYR A 151 7.987 28.116 -4.803 0.50 17.35 O\nATOM 1336 OXT TYR A 151 0.630 27.882 -3.781 1.00 34.27 O\nEND\n" } ], "options": [ { "label": "A", "value": "0.003", "unit": "" }, { "label": "B", "value": "0.418", "unit": "" }, { "label": "C", "value": "0.500", "unit": "" }, { "label": "D", "value": "0.583", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1A6M-DS-2-6", "family": "disulfide_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 7 residues involved, from chain A of PDB entry 1A6M (sperm whale oxy-myoglobin, X-ray 1.0 Å), copied unchanged (angstrom). To engineer a new disulfide bond, both residues of one pair will be mutated to cysteine. Use these screening windows: Cα–Cα distance between 4.4 and 6.8 Å and Cβ–Cβ distance between 3.45 and 4.50 Å (both inclusive). Exactly one of the four candidate pairs meets both windows. Which pair should you mutate?", "scope": "ATOM 片段逐行照抄；筛选窗口为题干给出的几何标准；不评估二面角与稳定性。", "inputs": [ { "name": "1A6M-6-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 8 N LEU A 2 -1.505 15.117 16.120 1.00 12.20 N\nATOM 9 CA LEU A 2 -0.689 14.190 16.862 1.00 11.02 C\nATOM 10 C LEU A 2 -1.259 13.996 18.256 1.00 10.93 C\nATOM 11 O LEU A 2 -1.749 14.945 18.871 1.00 13.56 O\nATOM 12 CB LEU A 2 0.775 14.633 17.025 1.00 10.42 C\nATOM 13 CG LEU A 2 1.674 14.423 15.779 1.00 10.30 C\nATOM 14 CD1 LEU A 2 1.342 15.352 14.633 1.00 10.58 C\nATOM 15 CD2 LEU A 2 3.133 14.550 16.182 1.00 10.23 C\nATOM 40 N GLU A 6 2.530 10.707 20.701 1.00 9.60 N\nATOM 41 CA GLU A 6 3.317 10.981 19.508 1.00 8.59 C\nATOM 42 C GLU A 6 4.216 12.212 19.738 1.00 8.27 C\nATOM 43 O GLU A 6 5.407 12.201 19.382 1.00 8.13 O\nATOM 44 CB GLU A 6 2.436 11.114 18.299 1.00 9.28 C\nATOM 45 CG GLU A 6 1.836 9.783 17.836 1.00 10.32 C\nATOM 46 CD GLU A 6 0.640 9.901 16.938 1.00 10.53 C\nATOM 47 OE1 GLU A 6 -0.054 10.927 16.857 1.00 11.96 O\nATOM 48 OE2 GLU A 6 0.421 8.888 16.190 1.00 13.21 O\nATOM 464 N ALA A 53 32.691 17.533 0.425 1.00 8.50 N\nATOM 465 CA ALA A 53 33.737 18.078 1.267 1.00 9.32 C\nATOM 466 C ALA A 53 33.663 19.594 1.350 1.00 8.50 C\nATOM 467 O ALA A 53 33.828 20.166 2.443 1.00 8.94 O\nATOM 468 CB ALA A 53 35.104 17.655 0.743 1.00 12.29 C\nATOM 500 N ALA A 57 32.952 21.864 4.768 1.00 7.75 N\nATOM 501 CA ALA A 57 33.926 22.865 5.171 1.00 8.03 C\nATOM 502 C ALA A 57 33.334 24.274 5.227 1.00 7.71 C\nATOM 503 O ALA A 57 34.107 25.210 5.532 1.00 10.38 O\nATOM 504 CB ALA A 57 35.091 22.835 4.205 1.00 9.86 C\nATOM 843 N ILE A 99 10.233 28.606 -2.495 1.00 13.96 N\nATOM 844 CA ILE A 99 10.462 27.191 -2.191 1.00 12.88 C\nATOM 845 C ILE A 99 9.172 26.389 -2.365 1.00 14.07 C\nATOM 846 O ILE A 99 8.253 26.511 -1.565 1.00 18.45 O\nATOM 847 CB ILE A 99 11.003 27.062 -0.755 1.00 10.88 C\nATOM 848 CG1 ILE A 99 12.226 27.953 -0.547 1.00 10.15 C\nATOM 849 CG2 ILE A 99 11.274 25.603 -0.423 1.00 11.28 C\nATOM 850 CD1 ILE A 99 13.318 27.764 -1.572 1.00 11.01 C\nATOM 858 N ILE A 101 6.376 23.461 -1.905 1.00 14.16 N\nATOM 859 CA ILE A 101 6.116 22.468 -0.829 1.00 14.82 C\nATOM 860 C ILE A 101 6.871 21.173 -0.934 1.00 11.32 C\nATOM 861 O ILE A 101 7.299 20.541 0.032 1.00 11.72 O\nATOM 862 CB ILE A 101 4.595 22.260 -0.696 1.00 16.18 C\nATOM 863 CG1 ILE A 101 3.876 23.532 -0.324 1.00 16.91 C\nATOM 864 CG2 ILE A 101 4.298 21.214 0.370 1.00 17.93 C\nATOM 865 CD1 ILE A 101 4.250 24.105 1.005 1.00 16.89 C\nATOM 887 N LEU A 104 9.986 21.107 0.827 1.00 7.19 N\nATOM 888 CA LEU A 104 9.785 20.849 2.244 1.00 7.25 C\nATOM 889 C LEU A 104 9.634 19.353 2.512 1.00 6.99 C\nATOM 890 O LEU A 104 10.088 18.878 3.569 1.00 7.80 O\nATOM 891 CB LEU A 104 8.616 21.652 2.785 1.00 8.09 C\nATOM 892 CG LEU A 104 8.712 23.172 2.584 1.00 9.36 C\nATOM 893 CD1 LEU A 104 7.489 23.843 3.220 1.00 12.92 C\nATOM 894 CD2 LEU A 104 9.963 23.768 3.165 1.00 11.74 C\nEND\n" } ], "options": [ { "label": "A", "value": "Ile99–Leu104" }, { "label": "B", "value": "Ala53–Ala57" }, { "label": "C", "value": "Leu2–Glu6" }, { "label": "D", "value": "Ile101–Leu104" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1A6M-FD-25-1-18", "family": "fret_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 7 residues involved, from chain A of PDB entry 1A6M (sperm whale oxy-myoglobin, X-ray 1.0 Å), copied unchanged (angstrom). You will attach a donor and an acceptor dye to one of the four candidate pairs; treat each dye as a point at the CA atom of its residue, with Förster radius R0 = 2.0 nm and the standard point-dipole Förster law. You want a steady-state FRET efficiency as close as possible to 0.25. Which pair should you label?", "scope": "ATOM 片段逐行照抄；点偶极、R0 为题设模型参数（取向因子含于 R0）。", "inputs": [ { "name": "1A6M-18-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 N VAL A 1 -4.004 15.224 13.636 1.00 32.64 N\nATOM 2 CA VAL A 1 -3.526 15.758 14.900 1.00 18.42 C\nATOM 3 C VAL A 1 -2.662 14.733 15.628 1.00 17.06 C\nATOM 4 O VAL A 1 -3.053 13.569 15.714 1.00 18.61 O\nATOM 5 CB VAL A 1 -4.657 16.165 15.809 1.00 29.90 C\nATOM 6 CG1 VAL A 1 -4.300 16.250 17.293 1.00 39.77 C\nATOM 7 CG2 VAL A 1 -5.280 17.488 15.346 1.00 37.48 C\nATOM 152 N GLU A 18 19.149 18.710 19.920 1.00 12.78 N\nATOM 153 CA GLU A 18 19.557 19.981 20.499 1.00 15.85 C\nATOM 154 C GLU A 18 20.832 19.926 21.265 1.00 16.32 C\nATOM 155 O GLU A 18 21.454 21.018 21.601 1.00 19.86 O\nATOM 156 CB GLU A 18 18.397 20.487 21.355 1.00 17.83 C\nATOM 157 CG GLU A 18 17.426 21.084 20.325 1.00 17.40 C\nATOM 158 CD GLU A 18 16.354 21.874 21.005 1.00 18.58 C\nATOM 159 OE1 GLU A 18 16.201 21.610 22.224 1.00 29.40 O\nATOM 160 OE2 GLU A 18 15.643 22.651 20.354 1.00 23.74 O\nATOM 226 N ILE A 28 21.932 17.405 7.636 1.00 7.63 N\nATOM 227 CA ILE A 28 20.655 17.495 6.980 1.00 6.42 C\nATOM 228 C ILE A 28 20.736 18.293 5.688 1.00 6.45 C\nATOM 229 O ILE A 28 20.212 17.850 4.660 1.00 6.87 O\nATOM 230 CB ILE A 28 19.616 18.085 7.961 1.00 6.45 C\nATOM 231 CG1 ILE A 28 19.300 17.063 9.052 1.00 6.95 C\nATOM 232 CG2 ILE A 28 18.362 18.542 7.245 1.00 6.87 C\nATOM 233 CD1 ILE A 28 18.626 17.606 10.292 1.00 7.69 C\nATOM 431 N LEU A 49 28.994 25.667 -3.955 1.00 9.68 N\nATOM 432 CA LEU A 49 29.487 24.404 -3.403 1.00 9.52 C\nATOM 433 C LEU A 49 29.201 23.247 -4.372 1.00 10.58 C\nATOM 434 O LEU A 49 28.071 23.037 -4.802 1.00 14.78 O\nATOM 435 CB LEU A 49 28.826 24.173 -2.062 1.00 9.42 C\nATOM 436 CG LEU A 49 29.087 25.234 -1.012 1.00 9.17 C\nATOM 437 CD1 LEU A 49 28.143 25.121 0.162 1.00 10.47 C\nATOM 438 CD2 LEU A 49 30.517 25.235 -0.511 1.00 10.13 C\nATOM 731 N LEU A 86 4.628 29.920 12.084 1.00 12.00 N\nATOM 732 CA LEU A 86 4.644 29.656 10.641 1.00 11.57 C\nATOM 733 C LEU A 86 4.371 30.834 9.746 1.00 12.33 C\nATOM 734 O LEU A 86 4.797 30.719 8.631 1.00 16.19 O\nATOM 735 CB LEU A 86 3.633 28.541 10.270 1.00 11.51 C\nATOM 736 CG LEU A 86 3.938 27.115 10.789 1.00 16.56 C\nATOM 737 CD1 LEU A 86 2.989 26.062 10.237 1.00 18.02 C\nATOM 738 CD2 LEU A 86 5.380 26.700 10.697 1.00 21.06 C\nATOM 875 N TYR A 103 9.793 20.738 -1.886 1.00 8.96 N\nATOM 876 CA TYR A 103 11.138 20.809 -1.329 1.00 8.59 C\nATOM 877 C TYR A 103 11.091 20.693 0.207 1.00 7.28 C\nATOM 878 O TYR A 103 12.059 20.225 0.806 1.00 7.83 O\nATOM 879 CB TYR A 103 11.818 22.114 -1.744 1.00 8.37 C\nATOM 880 CG TYR A 103 12.199 22.286 -3.195 1.00 9.25 C\nATOM 881 CD1 TYR A 103 11.623 21.606 -4.246 1.00 12.31 C\nATOM 882 CD2 TYR A 103 13.088 23.274 -3.544 1.00 10.94 C\nATOM 883 CE1 TYR A 103 12.003 21.847 -5.575 1.00 14.28 C\nATOM 884 CE2 TYR A 103 13.519 23.546 -4.819 1.00 13.09 C\nATOM 885 CZ TYR A 103 12.937 22.821 -5.808 1.00 14.21 C\nATOM 886 OH TYR A 103 13.299 23.091 -7.141 1.00 19.24 O\nATOM 1218 N LYS A 140 1.550 20.574 5.945 1.00 7.77 N\nATOM 1219 CA LYS A 140 0.136 20.841 5.720 1.00 8.33 C\nATOM 1220 C LYS A 140 -0.145 22.296 5.996 1.00 7.16 C\nATOM 1221 O LYS A 140 -0.844 23.004 5.223 1.00 8.35 O\nATOM 1222 CB LYS A 140 -0.696 19.928 6.652 1.00 9.78 C\nATOM 1223 CG LYS A 140 -2.194 20.239 6.636 1.00 13.19 C\nATOM 1224 CD LYS A 140 -2.938 19.434 7.728 1.00 17.91 C\nATOM 1225 CE LYS A 140 -4.359 19.848 7.902 1.00 25.51 C\nATOM 1226 NZ LYS A 140 -5.196 19.152 8.879 1.00 36.31 N\nEND\n" } ], "options": [ { "label": "A", "value": "Val1–Glu18" }, { "label": "B", "value": "Ile28–Tyr103" }, { "label": "C", "value": "Leu49–Leu86" }, { "label": "D", "value": "Leu86–Lys140" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1FHA-TOR-6-PHI", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 5–7 of chain A from PDB entry 1FHA (human H-chain ferritin, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Ser6, defined by atoms C(5)–N(6)–CA(6)–C(6), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 5–7 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "inputs": [ { "name": "1FHA-A6-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 CA THR A 5 24.188 -18.763 55.368 1.00 46.05 C\nATOM 2 C THR A 5 22.902 -18.593 54.571 1.00100.00 C\nATOM 3 O THR A 5 21.802 -18.672 55.141 1.00 31.36 O\nATOM 4 N SER A 6 23.011 -18.388 53.280 1.00 39.24 N\nATOM 5 CA SER A 6 21.857 -18.181 52.370 1.00 30.45 C\nATOM 6 C SER A 6 20.963 -19.416 52.281 1.00 20.25 C\nATOM 7 O SER A 6 21.366 -20.593 52.261 1.00 22.76 O\nATOM 8 CB SER A 6 22.391 -17.687 51.015 1.00 14.89 C\nATOM 9 OG SER A 6 21.492 -17.869 49.924 1.00 20.30 O\nATOM 10 N GLN A 7 19.656 -19.111 52.227 1.00 8.41 N\nATOM 11 CA GLN A 7 18.566 -20.072 52.157 1.00 14.64 C\nATOM 12 C GLN A 7 18.572 -20.854 50.844 1.00 14.75 C\nATOM 13 O GLN A 7 17.987 -21.911 50.663 1.00 21.61 O\nATOM 14 CB GLN A 7 17.224 -19.355 52.292 1.00 5.00 C\nATOM 15 CG GLN A 7 16.986 -18.569 50.967 1.00 9.51 C\nATOM 16 CD GLN A 7 15.828 -17.614 51.177 1.00 31.68 C\nATOM 17 OE1 GLN A 7 14.882 -17.925 51.882 1.00 9.58 O\nATOM 18 NE2 GLN A 7 15.863 -16.426 50.597 1.00 10.38 N\nEND\n" } ], "options": [ { "label": "A", "value": "-64.5", "unit": "degree" }, { "label": "B", "value": "64.5", "unit": "degree" }, { "label": "C", "value": "115.5", "unit": "degree" }, { "label": "D", "value": "141.3", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1FHA-FRET-5-22", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1FHA (human H-chain ferritin, X-ray), copied unchanged. Model a FRET donor as a point at atom CA of Thr5 and an acceptor as a point at atom CA of Arg22. Assume a Förster radius R0 = 2.00 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针（R0 为题设值）；不代表真实染料位置、连接臂或取向分布。", "inputs": [ { "name": "1FHA-chainA.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 CA THR A 5 24.188 -18.763 55.368 1.00 46.05 C\nATOM 2 C THR A 5 22.902 -18.593 54.571 1.00100.00 C\nATOM 3 O THR A 5 21.802 -18.672 55.141 1.00 31.36 O\nATOM 4 N SER A 6 23.011 -18.388 53.280 1.00 39.24 N\nATOM 5 CA SER A 6 21.857 -18.181 52.370 1.00 30.45 C\nATOM 6 C SER A 6 20.963 -19.416 52.281 1.00 20.25 C\nATOM 7 O SER A 6 21.366 -20.593 52.261 1.00 22.76 O\nATOM 8 CB SER A 6 22.391 -17.687 51.015 1.00 14.89 C\nATOM 9 OG SER A 6 21.492 -17.869 49.924 1.00 20.30 O\nATOM 10 N GLN A 7 19.656 -19.111 52.227 1.00 8.41 N\nATOM 11 CA GLN A 7 18.566 -20.072 52.157 1.00 14.64 C\nATOM 12 C GLN A 7 18.572 -20.854 50.844 1.00 14.75 C\nATOM 13 O GLN A 7 17.987 -21.911 50.663 1.00 21.61 O\nATOM 14 CB GLN A 7 17.224 -19.355 52.292 1.00 5.00 C\nATOM 15 CG GLN A 7 16.986 -18.569 50.967 1.00 9.51 C\nATOM 16 CD GLN A 7 15.828 -17.614 51.177 1.00 31.68 C\nATOM 17 OE1 GLN A 7 14.882 -17.925 51.882 1.00 9.58 O\nATOM 18 NE2 GLN A 7 15.863 -16.426 50.597 1.00 10.38 N\nATOM 19 N VAL A 8 19.277 -20.283 49.922 1.00 5.00 N\nATOM 20 CA VAL A 8 19.505 -20.723 48.542 1.00 8.58 C\nATOM 21 C VAL A 8 20.765 -21.478 48.283 1.00 14.00 C\nATOM 22 O VAL A 8 20.852 -22.224 47.293 1.00 16.06 O\nATOM 23 CB VAL A 8 19.388 -19.332 47.794 1.00 27.53 C\nATOM 24 CG1 VAL A 8 20.456 -19.089 46.808 1.00 5.00 C\nATOM 25 CG2 VAL A 8 18.012 -19.122 47.155 1.00 5.00 C\nATOM 26 N ARG A 9 21.792 -21.367 49.092 1.00 13.22 N\nATOM 27 CA ARG A 9 23.092 -22.019 48.961 1.00 7.97 C\nATOM 28 C ARG A 9 23.025 -23.528 49.004 1.00 7.57 C\nATOM 29 O ARG A 9 22.461 -24.100 49.928 1.00 15.71 O\nATOM 30 CB ARG A 9 24.059 -21.514 50.067 1.00 8.39 C\nATOM 31 CG ARG A 9 25.511 -21.755 49.558 1.00 7.34 C\nATOM 32 CD ARG A 9 26.430 -21.287 50.667 1.00 7.64 C\nATOM 33 NE ARG A 9 27.811 -21.690 50.430 1.00 15.29 N\nATOM 34 CZ ARG A 9 28.848 -20.858 50.439 1.00 15.00 C\nATOM 35 NH1 ARG A 9 28.711 -19.601 50.836 1.00 5.43 N\nATOM 36 NH2 ARG A 9 30.064 -21.264 50.079 1.00 7.54 N\nATOM 37 N GLN A 10 23.603 -24.166 47.969 1.00 10.10 N\nATOM 38 CA GLN A 10 23.557 -25.640 47.894 1.00 5.00 C\nATOM 39 C GLN A 10 24.693 -26.126 47.030 1.00 5.00 C\nATOM 40 O GLN A 10 24.803 -25.791 45.859 1.00 11.26 O\nATOM 41 CB GLN A 10 22.185 -26.092 47.394 1.00 5.00 C\nATOM 42 CG GLN A 10 22.043 -27.567 47.134 1.00 6.74 C\nATOM 43 CD GLN A 10 20.625 -27.954 46.734 1.00 9.33 C\nATOM 44 OE1 GLN A 10 19.911 -27.322 45.977 1.00 19.58 O\nATOM 45 NE2 GLN A 10 20.093 -29.069 47.261 1.00 18.94 N\nATOM 46 N ASN A 11 25.532 -26.944 47.640 1.00 13.28 N\nATOM 47 CA ASN A 11 26.696 -27.589 47.101 1.00 5.00 C\nATOM 48 C ASN A 11 27.674 -26.594 46.506 1.00 5.00 C\nATOM 49 O ASN A 11 28.276 -26.887 45.445 1.00 5.00 O\nATOM 50 CB ASN A 11 26.200 -28.662 46.072 1.00 5.00 C\nATOM 51 CG ASN A 11 27.373 -29.430 45.506 1.00 5.00 C\nATOM 52 OD1 ASN A 11 28.245 -29.897 46.264 1.00 17.44 O\nATOM 53 ND2 ASN A 11 27.475 -29.601 44.165 1.00 7.04 N\nATOM 54 N TYR A 12 27.806 -25.465 47.153 1.00 9.79 N\nATOM 55 CA TYR A 12 28.669 -24.339 46.761 1.00 14.44 C\nATOM 56 C TYR A 12 29.761 -24.192 47.822 1.00 12.71 C\nATOM 57 O TYR A 12 29.471 -23.772 48.945 1.00 11.72 O\nATOM 58 CB TYR A 12 27.871 -23.057 46.578 1.00 5.00 C\nATOM 59 CG TYR A 12 28.596 -21.967 45.809 1.00 7.67 C\nATOM 60 CD1 TYR A 12 29.255 -22.218 44.594 1.00 9.43 C\nATOM 61 CD2 TYR A 12 28.626 -20.669 46.298 1.00 13.54 C\nATOM 62 CE1 TYR A 12 29.896 -21.200 43.884 1.00 5.00 C\nATOM 63 CE2 TYR A 12 29.281 -19.619 45.606 1.00 5.00 C\nATOM 64 CZ TYR A 12 29.900 -19.903 44.394 1.00 25.95 C\nATOM 65 OH TYR A 12 30.503 -18.846 43.761 1.00 12.84 O\nATOM 66 N HIS A 13 30.951 -24.538 47.470 1.00 7.74 N\nATOM 67 CA HIS A 13 32.112 -24.521 48.403 1.00 7.47 C\nATOM 68 C HIS A 13 32.712 -23.162 48.565 1.00 10.57 C\nATOM 69 O HIS A 13 32.766 -22.303 47.660 1.00 10.53 O\nATOM 70 CB HIS A 13 33.083 -25.610 47.877 1.00 5.00 C\nATOM 71 CG HIS A 13 34.115 -25.945 48.890 1.00 24.98 C\nATOM 72 ND1 HIS A 13 34.150 -27.126 49.569 1.00 32.42 N\nATOM 73 CD2 HIS A 13 35.178 -25.225 49.316 1.00 21.89 C\nATOM 74 CE1 HIS A 13 35.189 -27.116 50.382 1.00 12.24 C\nATOM 75 NE2 HIS A 13 35.839 -25.990 50.247 1.00 23.44 N\nATOM 76 N GLN A 14 33.195 -22.929 49.766 1.00 16.88 N\nATOM 77 CA GLN A 14 33.854 -21.705 50.241 1.00 17.54 C\nATOM 78 C GLN A 14 34.964 -21.278 49.292 1.00 13.94 C\nATOM 79 O GLN A 14 35.109 -20.118 48.903 1.00 30.83 O\nATOM 80 CB GLN A 14 34.417 -21.894 51.669 1.00 11.84 C\nATOM 81 N ASP A 15 35.769 -22.290 48.924 1.00 5.00 N\nATOM 82 CA ASP A 15 36.920 -22.166 48.038 1.00 5.00 C\nATOM 83 C ASP A 15 36.472 -21.719 46.642 1.00 16.30 C\nATOM 84 O ASP A 15 37.184 -20.912 46.003 1.00 8.96 O\nATOM 85 CB ASP A 15 37.734 -23.484 48.021 1.00 11.65 C\nATOM 86 CG ASP A 15 38.470 -23.791 49.321 1.00 13.30 C\nATOM 87 OD1 ASP A 15 38.450 -22.926 50.252 1.00 18.08 O\nATOM 88 OD2 ASP A 15 39.083 -24.879 49.464 1.00 40.44 O\nATOM 89 N SER A 16 35.331 -22.253 46.221 1.00 7.66 N\nATOM 90 CA SER A 16 34.739 -21.882 44.929 1.00 5.00 C\nATOM 91 C SER A 16 34.338 -20.414 44.990 1.00 17.06 C\nATOM 92 O SER A 16 34.646 -19.593 44.101 1.00 9.76 O\nATOM 93 CB SER A 16 33.566 -22.770 44.624 1.00 5.00 C\nATOM 94 OG SER A 16 34.015 -24.121 44.446 1.00 16.36 O\nATOM 95 N GLU A 17 33.651 -20.066 46.088 1.00 5.00 N\nATOM 96 CA GLU A 17 33.197 -18.682 46.311 1.00 5.00 C\nATOM 97 C GLU A 17 34.344 -17.699 46.245 1.00 10.35 C\nATOM 98 O GLU A 17 34.336 -16.659 45.501 1.00 9.85 O\nATOM 99 CB GLU A 17 32.454 -18.644 47.651 1.00 5.00 C\nATOM 100 CG GLU A 17 32.180 -17.221 48.210 1.00 5.38 C\nATOM 101 CD GLU A 17 31.332 -17.146 49.429 1.00 11.49 C\nATOM 102 OE1 GLU A 17 31.289 -18.248 50.072 1.00 25.07 O\nATOM 103 OE2 GLU A 17 30.715 -16.161 49.847 1.00 17.58 O\nATOM 104 N ALA A 18 35.404 -17.969 46.995 1.00 5.00 N\nATOM 105 CA ALA A 18 36.606 -17.123 47.049 1.00 5.00 C\nATOM 106 C ALA A 18 37.312 -16.943 45.716 1.00 14.61 C\nATOM 107 O ALA A 18 37.827 -15.853 45.404 1.00 8.35 O\nATOM 108 CB ALA A 18 37.568 -17.747 48.046 1.00 5.00 C\nATOM 109 N ALA A 19 37.390 -18.007 44.957 1.00 8.70 N\nATOM 110 CA ALA A 19 37.993 -18.072 43.622 1.00 8.35 C\nATOM 111 C ALA A 19 37.145 -17.230 42.643 1.00 5.00 C\nATOM 112 O ALA A 19 37.713 -16.608 41.713 1.00 14.56 O\nATOM 113 CB ALA A 19 38.162 -19.494 43.113 1.00 5.00 C\nATOM 114 N ILE A 20 35.840 -17.210 42.901 1.00 5.00 N\nATOM 115 CA ILE A 20 34.978 -16.379 42.011 1.00 23.56 C\nATOM 116 C ILE A 20 35.363 -14.915 42.254 1.00 13.48 C\nATOM 117 O ILE A 20 35.582 -14.157 41.286 1.00 9.90 O\nATOM 118 CB ILE A 20 33.503 -16.797 42.198 1.00 5.54 C\nATOM 119 CG1 ILE A 20 33.315 -18.291 41.705 1.00 5.00 C\nATOM 120 CG2 ILE A 20 32.478 -15.881 41.501 1.00 5.00 C\nATOM 121 CD1 ILE A 20 33.152 -18.404 40.153 1.00 5.43 C\nATOM 122 N ASN A 21 35.504 -14.534 43.504 1.00 5.00 N\nATOM 123 CA ASN A 21 35.842 -13.133 43.876 1.00 5.00 C\nATOM 124 C ASN A 21 37.162 -12.764 43.237 1.00 5.00 C\nATOM 125 O ASN A 21 37.290 -11.592 42.797 1.00 15.76 O\nATOM 126 CB ASN A 21 35.767 -12.954 45.394 1.00 5.00 C\nATOM 127 CG ASN A 21 34.343 -12.854 45.902 1.00 6.03 C\nATOM 128 OD1 ASN A 21 33.490 -12.275 45.195 1.00 11.08 O\nATOM 129 ND2 ASN A 21 33.972 -13.365 47.083 1.00 5.00 N\nATOM 130 N ARG A 22 38.104 -13.678 43.167 1.00 5.00 N\nATOM 131 CA ARG A 22 39.425 -13.338 42.541 1.00 5.00 C\nATOM 132 C ARG A 22 39.289 -13.136 41.052 1.00 5.00 C\nATOM 133 O ARG A 22 39.857 -12.222 40.441 1.00 7.91 O\nATOM 134 CB ARG A 22 40.447 -14.417 42.906 1.00 18.01 C\nATOM 135 N GLN A 23 38.494 -13.989 40.409 1.00 5.00 N\nATOM 136 CA GLN A 23 38.246 -13.912 38.948 1.00 5.70 C\nATOM 137 C GLN A 23 37.565 -12.583 38.619 1.00 29.69 C\nATOM 138 O GLN A 23 37.924 -11.922 37.601 1.00 6.56 O\nATOM 139 CB GLN A 23 37.454 -15.116 38.411 1.00 5.00 C\nATOM 140 CG GLN A 23 37.516 -15.215 36.889 1.00 14.45 C\nATOM 141 CD GLN A 23 38.893 -15.508 36.341 1.00 5.00 C\nATOM 142 OE1 GLN A 23 39.664 -16.187 36.960 1.00 13.55 O\nATOM 143 NE2 GLN A 23 39.191 -15.021 35.118 1.00 8.13 N\nATOM 144 N ILE A 24 36.609 -12.180 39.444 1.00 5.00 N\nATOM 145 CA ILE A 24 35.914 -10.921 39.227 1.00 5.00 C\nATOM 146 C ILE A 24 36.929 -9.765 39.153 1.00 10.91 C\nATOM 147 O ILE A 24 36.739 -8.872 38.313 1.00 10.45 O\nATOM 148 CB ILE A 24 34.822 -10.589 40.305 1.00 12.13 C\nATOM 149 CG1 ILE A 24 33.566 -11.443 40.148 1.00 6.38 C\nATOM 150 CG2 ILE A 24 34.426 -9.086 40.285 1.00 5.00 C\nATOM 151 CD1 ILE A 24 32.747 -11.724 41.458 1.00 5.00 C\nATOM 152 N ASN A 25 37.933 -9.804 39.967 1.00 5.00 N\nATOM 153 CA ASN A 25 38.949 -8.745 40.061 1.00 5.00 C\nATOM 154 C ASN A 25 39.834 -8.768 38.827 1.00 13.57 C\nATOM 155 O ASN A 25 40.115 -7.669 38.296 1.00 6.68 O\nATOM 156 CB ASN A 25 39.742 -8.835 41.385 1.00 5.00 C\nATOM 157 CG ASN A 25 40.709 -7.672 41.514 1.00 25.57 C\nATOM 158 OD1 ASN A 25 41.874 -7.828 41.100 1.00 18.83 O\nATOM 159 ND2 ASN A 25 40.308 -6.528 42.052 1.00 5.00 N\nATOM 160 N LEU A 26 40.213 -9.935 38.426 1.00 5.00 N\nATOM 161 CA LEU A 26 41.066 -10.129 37.246 1.00 5.00 C\nATOM 162 C LEU A 26 40.418 -9.564 35.991 1.00 5.00 C\nATOM 163 O LEU A 26 41.083 -8.932 35.165 1.00 17.69 O\nATOM 164 CB LEU A 26 41.344 -11.612 37.089 1.00 5.00 C\nATOM 165 CG LEU A 26 42.699 -12.084 36.626 1.00 7.07 C\nATOM 166 CD1 LEU A 26 42.525 -13.363 35.855 1.00 5.00 C\nATOM 167 CD2 LEU A 26 43.354 -11.056 35.714 1.00 5.00 C\nATOM 168 N GLU A 27 39.122 -9.847 35.867 1.00 5.00 N\nATOM 169 CA GLU A 27 38.370 -9.347 34.687 1.00 16.79 C\nATOM 170 C GLU A 27 38.233 -7.836 34.662 1.00 8.48 C\nATOM 171 O GLU A 27 38.309 -7.210 33.562 1.00 6.85 O\nATOM 172 CB GLU A 27 36.969 -9.969 34.623 1.00 5.00 C\nATOM 173 CG GLU A 27 36.844 -11.450 34.590 1.00 5.00 C\nATOM 174 CD GLU A 27 37.221 -12.073 33.264 1.00 5.74 C\nATOM 175 OE1 GLU A 27 37.381 -11.344 32.258 1.00 13.93 O\nATOM 176 OE2 GLU A 27 37.341 -13.309 33.295 1.00 5.00 O\nATOM 177 N LEU A 28 38.036 -7.209 35.786 1.00 5.00 N\nATOM 178 CA LEU A 28 37.916 -5.787 36.009 1.00 5.00 C\nATOM 179 C LEU A 28 39.222 -5.089 35.635 1.00 9.76 C\nATOM 180 O LEU A 28 39.259 -4.046 35.016 1.00 6.48 O\nATOM 181 CB LEU A 28 37.480 -5.507 37.497 1.00 5.00 C\nATOM 182 CG LEU A 28 35.970 -5.722 37.783 1.00 5.00 C\nATOM 183 CD1 LEU A 28 35.618 -5.367 39.233 1.00 5.00 C\nATOM 184 CD2 LEU A 28 35.161 -4.909 36.770 1.00 5.00 C\nATOM 185 N TYR A 29 40.314 -5.715 36.019 1.00 5.00 N\nATOM 186 CA TYR A 29 41.663 -5.336 35.771 1.00 5.00 C\nATOM 187 C TYR A 29 41.946 -5.412 34.270 1.00 15.08 C\nATOM 188 O TYR A 29 42.611 -4.514 33.742 1.00 18.27 O\nATOM 189 CB TYR A 29 42.675 -6.241 36.553 1.00 9.98 C\nATOM 190 CG TYR A 29 44.101 -6.027 36.067 1.00 7.33 C\nATOM 191 CD1 TYR A 29 44.789 -4.898 36.498 1.00 5.00 C\nATOM 192 CD2 TYR A 29 44.751 -6.896 35.192 1.00 5.00 C\nATOM 193 CE1 TYR A 29 46.083 -4.654 36.089 1.00 5.00 C\nATOM 194 CE2 TYR A 29 46.037 -6.669 34.754 1.00 5.00 C\nATOM 195 CZ TYR A 29 46.707 -5.523 35.218 1.00 13.99 C\nATOM 196 OH TYR A 29 47.990 -5.191 34.850 1.00 9.90 O\nATOM 197 N ALA A 30 41.459 -6.460 33.608 1.00 5.00 N\nATOM 198 CA ALA A 30 41.643 -6.605 32.155 1.00 5.91 C\nATOM 199 C ALA A 30 40.914 -5.477 31.398 1.00 11.91 C\nATOM 200 O ALA A 30 41.363 -4.991 30.328 1.00 12.75 O\nATOM 201 CB ALA A 30 41.156 -7.929 31.611 1.00 6.55 C\nATOM 202 N SER A 31 39.791 -5.081 31.926 1.00 5.56 N\nATOM 203 CA SER A 31 38.975 -3.995 31.346 1.00 5.00 C\nATOM 204 C SER A 31 39.737 -2.694 31.383 1.00 5.00 C\nATOM 205 O SER A 31 39.723 -1.843 30.452 1.00 9.65 O\nATOM 206 CB SER A 31 37.705 -3.900 32.142 1.00 5.00 C\nATOM 207 OG SER A 31 36.827 -2.947 31.696 1.00 11.41 O\nATOM 208 N TYR A 32 40.408 -2.520 32.528 1.00 5.00 N\nATOM 209 CA TYR A 32 41.256 -1.337 32.811 1.00 5.00 C\nATOM 210 C TYR A 32 42.454 -1.246 31.851 1.00 13.24 C\nATOM 211 O TYR A 32 42.705 -0.176 31.265 1.00 5.00 O\nATOM 212 CB TYR A 32 41.724 -1.316 34.279 1.00 5.00 C\nATOM 213 CG TYR A 32 41.997 0.029 34.889 1.00 5.00 C\nATOM 214 CD1 TYR A 32 41.548 1.191 34.270 1.00 5.00 C\nATOM 215 CD2 TYR A 32 42.720 0.181 36.072 1.00 6.62 C\nATOM 216 CE1 TYR A 32 41.756 2.457 34.812 1.00 5.00 C\nATOM 217 CE2 TYR A 32 42.973 1.416 36.624 1.00 5.00 C\nATOM 218 CZ TYR A 32 42.482 2.566 35.988 1.00 13.05 C\nATOM 219 OH TYR A 32 42.711 3.790 36.525 1.00 5.00 O\nATOM 220 N VAL A 33 43.178 -2.315 31.655 1.00 5.00 N\nATOM 221 CA VAL A 33 44.305 -2.399 30.730 1.00 5.00 C\nATOM 222 C VAL A 33 43.884 -1.923 29.338 1.00 8.05 C\nATOM 223 O VAL A 33 44.476 -1.027 28.680 1.00 13.72 O\nATOM 224 CB VAL A 33 44.848 -3.838 30.752 1.00 17.54 C\nATOM 225 CG1 VAL A 33 45.837 -4.185 29.662 1.00 5.00 C\nATOM 226 CG2 VAL A 33 45.455 -4.108 32.120 1.00 5.00 C\nATOM 227 N TYR A 34 42.807 -2.526 28.871 1.00 6.29 N\nATOM 228 CA TYR A 34 42.225 -2.216 27.550 1.00 5.00 C\nATOM 229 C TYR A 34 41.780 -0.765 27.437 1.00 14.82 C\nATOM 230 O TYR A 34 41.922 -0.244 26.340 1.00 7.80 O\nATOM 231 CB TYR A 34 41.053 -3.136 27.279 1.00 5.00 C\nATOM 232 CG TYR A 34 41.445 -4.490 26.760 1.00 6.21 C\nATOM 233 CD1 TYR A 34 42.325 -4.626 25.689 1.00 16.17 C\nATOM 234 CD2 TYR A 34 40.935 -5.637 27.358 1.00 5.00 C\nATOM 235 CE1 TYR A 34 42.706 -5.870 25.203 1.00 5.24 C\nATOM 236 CE2 TYR A 34 41.282 -6.905 26.891 1.00 5.00 C\nATOM 237 CZ TYR A 34 42.165 -7.013 25.825 1.00 19.75 C\nATOM 238 OH TYR A 34 42.461 -8.264 25.405 1.00 10.60 O\nATOM 239 N LEU A 35 41.259 -0.200 28.511 1.00 14.52 N\nATOM 240 CA LEU A 35 40.793 1.188 28.524 1.00 5.00 C\nATOM 241 C LEU A 35 41.976 2.124 28.279 1.00 12.83 C\nATOM 242 O LEU A 35 41.950 3.136 27.555 1.00 7.24 O\nATOM 243 CB LEU A 35 40.028 1.416 29.837 1.00 15.57 C\nATOM 244 CG LEU A 35 39.595 2.863 30.103 1.00 9.36 C\nATOM 245 CD1 LEU A 35 38.408 3.246 29.273 1.00 5.00 C\nATOM 246 CD2 LEU A 35 39.160 3.058 31.534 1.00 5.00 C\nATOM 247 N SER A 36 43.068 1.769 28.898 1.00 9.35 N\nATOM 248 CA SER A 36 44.344 2.472 28.829 1.00 5.00 C\nATOM 249 C SER A 36 44.891 2.410 27.406 1.00 5.00 C\nATOM 250 O SER A 36 45.247 3.452 26.824 1.00 13.12 O\nATOM 251 CB SER A 36 45.333 1.893 29.838 1.00 5.44 C\nATOM 252 OG SER A 36 46.602 2.464 29.656 1.00 13.79 O\nATOM 253 N MET A 37 44.960 1.221 26.855 1.00 6.00 N\nATOM 254 CA MET A 37 45.451 0.985 25.484 1.00 5.90 C\nATOM 255 C MET A 37 44.655 1.822 24.474 1.00 8.55 C\nATOM 256 O MET A 37 45.221 2.452 23.535 1.00 5.00 O\nATOM 257 CB MET A 37 45.448 -0.531 25.190 1.00 5.00 C\nATOM 258 CG MET A 37 46.651 -1.174 25.835 1.00 17.45 C\nATOM 259 SD MET A 37 46.716 -2.995 25.477 1.00 19.94 S\nATOM 260 CE MET A 37 45.392 -3.275 24.495 1.00 9.82 C\nATOM 261 N SER A 38 43.358 1.915 24.630 1.00 11.96 N\nATOM 262 CA SER A 38 42.471 2.689 23.751 1.00 7.99 C\nATOM 263 C SER A 38 42.825 4.163 23.655 1.00 5.00 C\nATOM 264 O SER A 38 43.090 4.647 22.533 1.00 14.08 O\nATOM 265 CB SER A 38 40.995 2.570 24.206 1.00 7.76 C\nATOM 266 OG SER A 38 40.199 3.366 23.359 1.00 16.45 O\nATOM 267 N TYR A 39 42.852 4.866 24.801 1.00 12.82 N\nATOM 268 CA TYR A 39 43.179 6.326 24.748 1.00 5.00 C\nATOM 269 C TYR A 39 44.633 6.568 24.405 1.00 5.00 C\nATOM 270 O TYR A 39 44.984 7.721 24.114 1.00 19.63 O\nATOM 271 CB TYR A 39 42.676 6.991 26.053 1.00 17.10 C\nATOM 272 CG TYR A 39 41.146 7.082 25.963 1.00 5.00 C\nATOM 273 CD1 TYR A 39 40.335 6.052 26.405 1.00 18.62 C\nATOM 274 CD2 TYR A 39 40.561 8.255 25.426 1.00 5.00 C\nATOM 275 CE1 TYR A 39 38.938 6.163 26.313 1.00 5.00 C\nATOM 276 CE2 TYR A 39 39.199 8.368 25.316 1.00 5.00 C\nATOM 277 CZ TYR A 39 38.383 7.306 25.770 1.00 5.00 C\nATOM 278 OH TYR A 39 37.026 7.450 25.659 1.00 18.95 O\nATOM 279 N TYR A 40 45.447 5.536 24.370 1.00 6.35 N\nATOM 280 CA TYR A 40 46.840 5.661 23.954 1.00 9.29 C\nATOM 281 C TYR A 40 46.784 5.870 22.414 1.00 9.64 C\nATOM 282 O TYR A 40 47.512 6.745 21.915 1.00 10.36 O\nATOM 283 CB TYR A 40 47.753 4.512 24.340 1.00 5.00 C\nATOM 284 CG TYR A 40 49.134 4.604 23.688 1.00 5.00 C\nATOM 285 CD1 TYR A 40 50.121 5.409 24.232 1.00 7.71 C\nATOM 286 CD2 TYR A 40 49.431 3.887 22.547 1.00 8.12 C\nATOM 287 CE1 TYR A 40 51.378 5.505 23.627 1.00 9.96 C\nATOM 288 CE2 TYR A 40 50.692 3.956 21.936 1.00 5.00 C\nATOM 289 CZ TYR A 40 51.652 4.767 22.483 1.00 18.97 C\nATOM 290 OH TYR A 40 52.878 4.838 21.876 1.00 43.04 O\nATOM 291 N PHE A 41 45.928 5.129 21.734 1.00 5.60 N\nATOM 292 CA PHE A 41 45.856 5.293 20.222 1.00 5.00 C\nATOM 293 C PHE A 41 45.082 6.520 19.756 1.00 7.75 C\nATOM 294 O PHE A 41 45.101 6.878 18.559 1.00 6.12 O\nATOM 295 CB PHE A 41 45.351 3.946 19.595 1.00 8.91 C\nATOM 296 CG PHE A 41 46.368 2.848 19.730 1.00 5.00 C\nATOM 297 CD1 PHE A 41 47.432 2.785 18.809 1.00 14.13 C\nATOM 298 CD2 PHE A 41 46.309 1.916 20.769 1.00 5.00 C\nATOM 299 CE1 PHE A 41 48.413 1.823 18.916 1.00 5.27 C\nATOM 300 CE2 PHE A 41 47.299 0.939 20.886 1.00 18.75 C\nATOM 301 CZ PHE A 41 48.366 0.900 19.967 1.00 6.67 C\nATOM 302 N ASP A 42 44.444 7.235 20.593 1.00 5.00 N\nATOM 303 CA ASP A 42 43.684 8.456 20.381 1.00 13.04 C\nATOM 304 C ASP A 42 44.565 9.702 20.572 1.00 8.07 C\nATOM 305 O ASP A 42 44.069 10.811 20.304 1.00 8.63 O\nATOM 306 CB ASP A 42 42.441 8.421 21.286 1.00 10.13 C\nATOM 307 CG ASP A 42 41.636 9.693 21.313 1.00 13.08 C\nATOM 308 OD1 ASP A 42 40.967 9.924 20.295 1.00 8.20 O\nATOM 309 OD2 ASP A 42 41.626 10.431 22.328 1.00 13.78 O\nATOM 310 N ARG A 43 45.791 9.518 20.997 1.00 5.10 N\nATOM 311 CA ARG A 43 46.753 10.646 21.172 1.00 5.00 C\nATOM 312 C ARG A 43 47.077 11.187 19.768 1.00 7.37 C\nATOM 313 O ARG A 43 47.119 10.403 18.795 1.00 8.08 O\nATOM 314 CB ARG A 43 47.990 10.264 21.887 1.00 5.00 C\nATOM 315 CG ARG A 43 47.851 9.909 23.372 1.00 5.91 C\nATOM 316 CD ARG A 43 49.006 9.086 23.816 1.00 5.00 C\nATOM 317 NE ARG A 43 50.281 9.724 23.547 1.00 7.54 N\nATOM 318 CZ ARG A 43 51.447 9.583 24.123 1.00 68.14 C\nATOM 319 NH1 ARG A 43 51.639 9.214 25.394 1.00 22.62 N\nATOM 320 NH2 ARG A 43 52.576 9.847 23.440 1.00 13.22 N\nATOM 321 N ASP A 44 47.307 12.462 19.689 1.00 33.17 N\nATOM 322 CA ASP A 44 47.641 13.173 18.455 1.00 5.00 C\nATOM 323 C ASP A 44 49.009 12.713 17.952 1.00 17.33 C\nATOM 324 O ASP A 44 49.239 12.902 16.745 1.00 10.36 O\nATOM 325 CB ASP A 44 47.565 14.689 18.666 1.00 5.32 C\nATOM 326 CG ASP A 44 48.789 15.263 19.350 1.00 13.74 C\nATOM 327 OD1 ASP A 44 49.773 15.620 18.635 1.00 8.40 O\nATOM 328 OD2 ASP A 44 48.789 15.375 20.587 1.00 31.79 O\nATOM 329 N ASP A 45 49.848 12.151 18.808 1.00 5.00 N\nATOM 330 CA ASP A 45 51.190 11.704 18.301 1.00 5.00 C\nATOM 331 C ASP A 45 51.157 10.194 18.030 1.00 13.33 C\nATOM 332 O ASP A 45 52.238 9.587 17.864 1.00 11.79 O\nATOM 333 CB ASP A 45 52.336 12.105 19.219 1.00 5.00 C\nATOM 334 CG ASP A 45 52.203 11.509 20.634 1.00 5.94 C\nATOM 335 OD1 ASP A 45 51.037 11.170 20.955 1.00 6.11 O\nATOM 336 OD2 ASP A 45 53.165 11.367 21.375 1.00 33.24 O\nATOM 337 N VAL A 46 49.966 9.676 18.007 1.00 5.00 N\nATOM 338 CA VAL A 46 49.788 8.197 17.721 1.00 11.64 C\nATOM 339 C VAL A 46 48.732 8.118 16.615 1.00 11.98 C\nATOM 340 O VAL A 46 49.044 7.749 15.485 1.00 15.35 O\nATOM 341 CB VAL A 46 49.527 7.388 18.985 1.00 5.00 C\nATOM 342 CG1 VAL A 46 49.042 5.979 18.608 1.00 5.00 C\nATOM 343 CG2 VAL A 46 50.707 7.324 19.928 1.00 5.00 C\nATOM 344 N ALA A 47 47.515 8.511 16.906 1.00 18.56 N\nATOM 345 CA ALA A 47 46.399 8.606 16.001 1.00 5.00 C\nATOM 346 C ALA A 47 46.015 7.475 15.060 1.00 6.72 C\nATOM 347 O ALA A 47 45.923 7.671 13.824 1.00 6.70 O\nATOM 348 CB ALA A 47 46.756 9.896 15.132 1.00 9.50 C\nATOM 349 N LEU A 48 45.701 6.320 15.563 1.00 5.00 N\nATOM 350 CA LEU A 48 45.254 5.118 14.891 1.00 5.00 C\nATOM 351 C LEU A 48 43.868 4.821 15.493 1.00 5.00 C\nATOM 352 O LEU A 48 43.736 4.043 16.432 1.00 16.22 O\nATOM 353 CB LEU A 48 46.247 3.967 15.051 1.00 5.00 C\nATOM 354 CG LEU A 48 47.614 4.320 14.433 1.00 23.26 C\nATOM 355 CD1 LEU A 48 48.692 3.323 14.810 1.00 5.00 C\nATOM 356 CD2 LEU A 48 47.458 4.305 12.936 1.00 5.00 C\nATOM 357 N LYS A 49 42.897 5.504 14.929 1.00 5.00 N\nATOM 358 CA LYS A 49 41.513 5.468 15.380 1.00 6.01 C\nATOM 359 C LYS A 49 40.843 4.116 15.386 1.00 9.60 C\nATOM 360 O LYS A 49 39.879 4.009 16.220 1.00 17.60 O\nATOM 361 CB LYS A 49 40.630 6.453 14.524 1.00 8.69 C\nATOM 362 N ASN A 50 41.237 3.173 14.603 1.00 19.99 N\nATOM 363 CA ASN A 50 40.525 1.847 14.608 1.00 5.00 C\nATOM 364 C ASN A 50 41.182 0.951 15.662 1.00 6.45 C\nATOM 365 O ASN A 50 40.484 0.089 16.215 1.00 10.75 O\nATOM 366 CB ASN A 50 40.477 1.329 13.197 1.00 5.00 C\nATOM 367 CG ASN A 50 39.472 2.089 12.328 1.00 5.00 C\nATOM 368 OD1 ASN A 50 39.728 2.445 11.179 1.00 25.85 O\nATOM 369 ND2 ASN A 50 38.303 2.351 12.826 1.00 10.34 N\nATOM 370 N PHE A 51 42.432 1.160 15.923 1.00 5.00 N\nATOM 371 CA PHE A 51 43.146 0.465 16.992 1.00 9.02 C\nATOM 372 C PHE A 51 42.368 0.844 18.282 1.00 10.02 C\nATOM 373 O PHE A 51 41.937 0.041 19.110 1.00 14.70 O\nATOM 374 CB PHE A 51 44.616 0.818 17.074 1.00 5.00 C\nATOM 375 CG PHE A 51 45.518 -0.102 16.322 1.00 8.13 C\nATOM 376 CD1 PHE A 51 46.027 -1.264 16.902 1.00 14.43 C\nATOM 377 CD2 PHE A 51 45.855 0.199 14.977 1.00 5.00 C\nATOM 378 CE1 PHE A 51 46.874 -2.102 16.141 1.00 5.00 C\nATOM 379 CE2 PHE A 51 46.677 -0.598 14.238 1.00 5.00 C\nATOM 380 CZ PHE A 51 47.204 -1.747 14.824 1.00 5.00 C\nATOM 381 N ALA A 52 42.182 2.179 18.442 1.00 9.94 N\nATOM 382 CA ALA A 52 41.484 2.767 19.576 1.00 9.04 C\nATOM 383 C ALA A 52 40.078 2.194 19.812 1.00 5.00 C\nATOM 384 O ALA A 52 39.695 1.884 20.970 1.00 11.54 O\nATOM 385 CB ALA A 52 41.313 4.284 19.442 1.00 5.00 C\nATOM 386 N LYS A 53 39.320 2.101 18.733 1.00 8.39 N\nATOM 387 CA LYS A 53 37.944 1.594 18.793 1.00 11.29 C\nATOM 388 C LYS A 53 37.969 0.094 19.133 1.00 8.40 C\nATOM 389 O LYS A 53 37.065 -0.345 19.835 1.00 12.21 O\nATOM 390 CB LYS A 53 37.133 1.841 17.515 1.00 9.34 C\nATOM 391 N TYR A 54 38.966 -0.620 18.669 1.00 5.00 N\nATOM 392 CA TYR A 54 39.113 -2.059 18.922 1.00 5.00 C\nATOM 393 C TYR A 54 39.355 -2.324 20.392 1.00 5.00 C\nATOM 394 O TYR A 54 38.603 -3.162 20.919 1.00 6.43 O\nATOM 395 CB TYR A 54 40.230 -2.653 18.030 1.00 5.35 C\nATOM 396 CG TYR A 54 40.485 -4.128 18.266 1.00 5.00 C\nATOM 397 CD1 TYR A 54 39.618 -5.077 17.716 1.00 11.49 C\nATOM 398 CD2 TYR A 54 41.579 -4.585 18.986 1.00 5.00 C\nATOM 399 CE1 TYR A 54 39.842 -6.451 17.903 1.00 8.17 C\nATOM 400 CE2 TYR A 54 41.815 -5.943 19.178 1.00 9.68 C\nATOM 401 CZ TYR A 54 40.951 -6.868 18.640 1.00 21.17 C\nATOM 402 OH TYR A 54 41.177 -8.197 18.834 1.00 13.60 O\nATOM 403 N PHE A 55 40.287 -1.661 21.042 1.00 5.00 N\nATOM 404 CA PHE A 55 40.531 -1.872 22.493 1.00 5.00 C\nATOM 405 C PHE A 55 39.438 -1.294 23.381 1.00 5.00 C\nATOM 406 O PHE A 55 39.313 -1.687 24.575 1.00 5.00 O\nATOM 407 CB PHE A 55 41.908 -1.298 22.803 1.00 7.32 C\nATOM 408 CG PHE A 55 43.060 -1.977 22.133 1.00 5.00 C\nATOM 409 CD1 PHE A 55 43.222 -3.320 22.158 1.00 5.00 C\nATOM 410 CD2 PHE A 55 43.992 -1.197 21.446 1.00 10.66 C\nATOM 411 CE1 PHE A 55 44.306 -3.955 21.539 1.00 8.76 C\nATOM 412 CE2 PHE A 55 45.090 -1.786 20.806 1.00 11.47 C\nATOM 413 CZ PHE A 55 45.218 -3.174 20.867 1.00 5.00 C\nATOM 414 N LEU A 56 38.615 -0.352 22.970 1.00 5.00 N\nATOM 415 CA LEU A 56 37.519 0.238 23.717 1.00 12.66 C\nATOM 416 C LEU A 56 36.371 -0.836 23.787 1.00 5.00 C\nATOM 417 O LEU A 56 35.775 -0.994 24.846 1.00 20.78 O\nATOM 418 CB LEU A 56 36.918 1.485 23.186 1.00 5.00 C\nATOM 419 CG LEU A 56 36.523 2.675 24.035 1.00 21.10 C\nATOM 420 CD1 LEU A 56 35.106 3.118 23.687 1.00 5.00 C\nATOM 421 CD2 LEU A 56 36.569 2.355 25.526 1.00 5.00 C\nATOM 422 N HIS A 57 36.181 -1.468 22.678 1.00 5.00 N\nATOM 423 CA HIS A 57 35.155 -2.534 22.611 1.00 5.44 C\nATOM 424 C HIS A 57 35.610 -3.683 23.487 1.00 5.00 C\nATOM 425 O HIS A 57 34.798 -4.280 24.180 1.00 11.45 O\nATOM 426 CB HIS A 57 34.849 -2.974 21.158 1.00 5.00 C\nATOM 427 CG HIS A 57 33.959 -4.162 21.056 1.00 94.75 C\nATOM 428 ND1 HIS A 57 34.411 -5.450 20.850 1.00 65.89 N\nATOM 429 CD2 HIS A 57 32.611 -4.237 21.126 1.00 30.98 C\nATOM 430 CE1 HIS A 57 33.369 -6.265 20.809 1.00 28.80 C\nATOM 431 NE2 HIS A 57 32.271 -5.560 20.966 1.00100.00 N\nATOM 432 N GLN A 58 36.892 -3.978 23.442 1.00 15.51 N\nATOM 433 CA GLN A 58 37.502 -5.083 24.249 1.00 7.84 C\nATOM 434 C GLN A 58 37.319 -4.778 25.736 1.00 12.73 C\nATOM 435 O GLN A 58 37.026 -5.631 26.593 1.00 15.70 O\nATOM 436 CB GLN A 58 38.939 -5.274 23.848 1.00 5.00 C\nATOM 437 CG GLN A 58 39.365 -6.436 23.119 1.00 12.07 C\nATOM 438 CD GLN A 58 38.460 -7.141 22.173 1.00 28.56 C\nATOM 439 OE1 GLN A 58 37.990 -8.257 22.409 1.00 78.18 O\nATOM 440 NE2 GLN A 58 38.199 -6.502 21.027 1.00 67.74 N\nATOM 441 N SER A 59 37.483 -3.506 26.060 1.00 10.32 N\nATOM 442 CA SER A 59 37.359 -2.959 27.398 1.00 5.00 C\nATOM 443 C SER A 59 35.930 -3.194 27.933 1.00 26.51 C\nATOM 444 O SER A 59 35.794 -3.620 29.095 1.00 6.24 O\nATOM 445 CB SER A 59 37.671 -1.471 27.510 1.00 5.00 C\nATOM 446 OG SER A 59 37.461 -0.992 28.816 1.00 9.06 O\nATOM 447 N HIS A 60 34.938 -2.892 27.124 1.00 6.81 N\nATOM 448 CA HIS A 60 33.536 -3.083 27.504 1.00 9.49 C\nATOM 449 C HIS A 60 33.180 -4.566 27.689 1.00 7.23 C\nATOM 450 O HIS A 60 32.408 -4.864 28.624 1.00 13.89 O\nATOM 451 CB HIS A 60 32.501 -2.500 26.517 1.00 7.39 C\nATOM 452 CG HIS A 60 32.636 -1.002 26.409 1.00 12.12 C\nATOM 453 ND1 HIS A 60 32.852 -0.144 27.420 1.00 31.36 N\nATOM 454 CD2 HIS A 60 32.584 -0.235 25.257 1.00 13.28 C\nATOM 455 CE1 HIS A 60 32.947 1.105 26.955 1.00 7.77 C\nATOM 456 NE2 HIS A 60 32.769 1.051 25.658 1.00 41.48 N\nATOM 457 N GLU A 61 33.722 -5.419 26.858 1.00 23.24 N\nATOM 458 CA GLU A 61 33.520 -6.873 26.893 1.00 7.07 C\nATOM 459 C GLU A 61 33.927 -7.425 28.276 1.00 12.37 C\nATOM 460 O GLU A 61 33.167 -8.095 28.958 1.00 7.62 O\nATOM 461 CB GLU A 61 34.321 -7.658 25.905 1.00 30.31 C\nATOM 462 N GLU A 62 35.167 -7.090 28.608 1.00 5.00 N\nATOM 463 CA GLU A 62 35.762 -7.548 29.880 1.00 6.59 C\nATOM 464 C GLU A 62 34.923 -7.135 31.055 1.00 5.00 C\nATOM 465 O GLU A 62 34.771 -7.921 32.019 1.00 16.09 O\nATOM 466 CB GLU A 62 37.220 -7.034 29.966 1.00 5.00 C\nATOM 467 CG GLU A 62 38.235 -7.729 29.155 1.00 5.00 C\nATOM 468 CD GLU A 62 38.162 -9.204 28.823 1.00 5.00 C\nATOM 469 OE1 GLU A 62 38.088 -9.917 29.838 1.00 17.90 O\nATOM 470 OE2 GLU A 62 38.218 -9.634 27.641 1.00 41.05 O\nATOM 471 N ARG A 63 34.357 -5.955 31.012 1.00 10.84 N\nATOM 472 CA ARG A 63 33.452 -5.409 32.106 1.00 12.31 C\nATOM 473 C ARG A 63 32.250 -6.284 32.195 1.00 5.00 C\nATOM 474 O ARG A 63 31.729 -6.524 33.274 1.00 15.98 O\nATOM 475 CB ARG A 63 32.923 -3.931 31.870 1.00 5.00 C\nATOM 476 CG ARG A 63 31.548 -3.534 32.614 1.00 5.00 C\nATOM 477 CD ARG A 63 31.753 -2.902 34.039 1.00 30.00 C\nATOM 478 NE ARG A 63 30.621 -2.239 34.878 1.00 30.00 N\nATOM 479 CZ ARG A 63 30.550 -0.873 35.347 1.00 30.00 C\nATOM 480 NH1 ARG A 63 31.526 0.008 35.081 1.00 30.00 N\nATOM 481 NH2 ARG A 63 29.526 -0.375 36.056 1.00 30.00 N\nATOM 482 N GLU A 64 31.796 -6.723 31.001 1.00 5.34 N\nATOM 483 CA GLU A 64 30.574 -7.577 30.969 1.00 5.00 C\nATOM 484 C GLU A 64 30.933 -8.955 31.515 1.00 16.49 C\nATOM 485 O GLU A 64 30.085 -9.589 32.186 1.00 7.25 O\nATOM 486 CB GLU A 64 29.941 -7.652 29.604 1.00 5.05 C\nATOM 487 N HIS A 65 32.148 -9.417 31.298 1.00 11.80 N\nATOM 488 CA HIS A 65 32.592 -10.718 31.824 1.00 9.69 C\nATOM 489 C HIS A 65 32.524 -10.713 33.359 1.00 5.00 C\nATOM 490 O HIS A 65 32.089 -11.725 33.900 1.00 12.20 O\nATOM 491 CB HIS A 65 33.998 -11.137 31.395 1.00 9.50 C\nATOM 492 CG HIS A 65 34.073 -11.442 29.931 1.00 18.16 C\nATOM 493 ND1 HIS A 65 35.234 -11.541 29.207 1.00 18.87 N\nATOM 494 CD2 HIS A 65 33.069 -11.680 29.054 1.00 5.00 C\nATOM 495 CE1 HIS A 65 34.950 -11.828 27.936 1.00 5.00 C\nATOM 496 NE2 HIS A 65 33.657 -11.929 27.831 1.00 30.14 N\nATOM 497 N ALA A 66 32.907 -9.649 34.002 1.00 6.94 N\nATOM 498 CA ALA A 66 32.886 -9.494 35.459 1.00 5.00 C\nATOM 499 C ALA A 66 31.504 -9.456 36.081 1.00 5.00 C\nATOM 500 O ALA A 66 31.183 -10.042 37.122 1.00 5.00 O\nATOM 501 CB ALA A 66 33.569 -8.168 35.870 1.00 5.00 C\nATOM 502 N GLU A 67 30.650 -8.706 35.424 1.00 5.00 N\nATOM 503 CA GLU A 67 29.312 -8.486 35.926 1.00 5.00 C\nATOM 504 C GLU A 67 28.515 -9.792 35.903 1.00 5.00 C\nATOM 505 O GLU A 67 27.648 -10.000 36.735 1.00 17.90 O\nATOM 506 CB GLU A 67 28.617 -7.437 35.078 1.00 5.00 C\nATOM 507 CG GLU A 67 28.999 -5.995 35.452 1.00 5.00 C\nATOM 508 CD GLU A 67 28.085 -5.002 34.698 1.00 6.57 C\nATOM 509 OE1 GLU A 67 26.826 -5.252 34.572 1.00 48.00 O\nATOM 510 OE2 GLU A 67 28.581 -3.923 34.195 1.00 21.00 O\nATOM 511 N LYS A 68 28.823 -10.662 34.954 1.00 5.24 N\nATOM 512 CA LYS A 68 28.213 -12.031 34.733 1.00 5.00 C\nATOM 513 C LYS A 68 28.607 -12.902 35.965 1.00 5.00 C\nATOM 514 O LYS A 68 27.794 -13.664 36.509 1.00 19.17 O\nATOM 515 CB LYS A 68 28.719 -12.622 33.337 1.00 5.00 C\nATOM 516 CG LYS A 68 27.859 -13.747 32.610 1.00 30.00 C\nATOM 517 CD LYS A 68 27.572 -13.461 31.083 1.00 30.00 C\nATOM 518 CE LYS A 68 27.209 -14.691 30.152 1.00 30.00 C\nATOM 519 NZ LYS A 68 27.898 -14.637 28.871 1.00 30.00 N\nATOM 520 N LEU A 69 29.867 -12.788 36.340 1.00 5.00 N\nATOM 521 CA LEU A 69 30.379 -13.596 37.482 1.00 5.00 C\nATOM 522 C LEU A 69 29.734 -13.040 38.765 1.00 5.00 C\nATOM 523 O LEU A 69 29.452 -13.823 39.670 1.00 15.51 O\nATOM 524 CB LEU A 69 31.883 -13.624 37.468 1.00 5.00 C\nATOM 525 CG LEU A 69 32.592 -14.365 36.342 1.00 16.68 C\nATOM 526 CD1 LEU A 69 34.083 -13.988 36.327 1.00 5.00 C\nATOM 527 CD2 LEU A 69 32.481 -15.862 36.513 1.00 5.00 C\nATOM 528 N MET A 70 29.537 -11.717 38.776 1.00 5.00 N\nATOM 529 CA MET A 70 28.937 -11.077 39.998 1.00 5.00 C\nATOM 530 C MET A 70 27.555 -11.679 40.177 1.00 5.00 C\nATOM 531 O MET A 70 27.116 -11.990 41.285 1.00 10.35 O\nATOM 532 CB MET A 70 28.992 -9.584 39.895 1.00 5.00 C\nATOM 533 CG MET A 70 30.325 -9.032 40.154 1.00 5.00 C\nATOM 534 SD MET A 70 30.420 -7.225 39.842 1.00 5.00 S\nATOM 535 CE MET A 70 29.705 -6.531 41.265 1.00 9.81 C\nATOM 536 N LYS A 71 26.886 -11.874 39.042 1.00 5.00 N\nATOM 537 CA LYS A 71 25.556 -12.442 38.931 1.00 5.00 C\nATOM 538 C LYS A 71 25.528 -13.910 39.327 1.00 15.11 C\nATOM 539 O LYS A 71 24.658 -14.405 40.021 1.00 9.53 O\nATOM 540 CB LYS A 71 25.058 -12.251 37.487 1.00 5.00 C\nATOM 541 CG LYS A 71 23.584 -12.051 37.378 1.00 11.19 C\nATOM 542 CD LYS A 71 22.916 -12.935 36.308 1.00 35.75 C\nATOM 543 CE LYS A 71 21.462 -12.500 36.050 1.00100.00 C\nATOM 544 NZ LYS A 71 20.850 -12.008 37.386 1.00 34.97 N\nATOM 545 N LEU A 72 26.534 -14.670 38.901 1.00 5.00 N\nATOM 546 CA LEU A 72 26.656 -16.072 39.252 1.00 5.00 C\nATOM 547 C LEU A 72 26.809 -16.224 40.779 1.00 9.24 C\nATOM 548 O LEU A 72 26.264 -17.204 41.337 1.00 10.46 O\nATOM 549 CB LEU A 72 27.817 -16.728 38.481 1.00 5.00 C\nATOM 550 CG LEU A 72 28.130 -18.139 39.092 1.00 9.99 C\nATOM 551 CD1 LEU A 72 27.279 -19.208 38.520 1.00 5.00 C\nATOM 552 CD2 LEU A 72 29.606 -18.361 38.817 1.00 5.00 C\nATOM 553 N GLN A 73 27.570 -15.342 41.362 1.00 5.00 N\nATOM 554 CA GLN A 73 27.860 -15.397 42.830 1.00 6.98 C\nATOM 555 C GLN A 73 26.601 -15.291 43.650 1.00 5.00 C\nATOM 556 O GLN A 73 26.344 -16.074 44.589 1.00 5.52 O\nATOM 557 CB GLN A 73 28.912 -14.322 43.166 1.00 5.00 C\nATOM 558 CG GLN A 73 29.423 -14.211 44.564 1.00 5.00 C\nATOM 559 CD GLN A 73 30.515 -15.208 44.861 1.00 9.60 C\nATOM 560 OE1 GLN A 73 30.244 -16.409 44.830 1.00 5.00 O\nATOM 561 NE2 GLN A 73 31.751 -14.777 45.085 1.00 8.20 N\nATOM 562 N ASN A 74 25.773 -14.312 43.359 1.00 7.81 N\nATOM 563 CA ASN A 74 24.521 -14.058 44.090 1.00 5.00 C\nATOM 564 C ASN A 74 23.564 -15.261 43.884 1.00 15.22 C\nATOM 565 O ASN A 74 22.877 -15.674 44.807 1.00 15.85 O\nATOM 566 CB ASN A 74 23.887 -12.739 43.683 1.00 7.65 C\nATOM 567 CG ASN A 74 24.512 -11.505 44.336 1.00 12.51 C\nATOM 568 OD1 ASN A 74 25.253 -11.610 45.322 1.00 14.02 O\nATOM 569 ND2 ASN A 74 24.201 -10.363 43.755 1.00 5.00 N\nATOM 570 N GLN A 75 23.557 -15.743 42.665 1.00 5.00 N\nATOM 571 CA GLN A 75 22.721 -16.853 42.264 1.00 5.00 C\nATOM 572 C GLN A 75 23.005 -18.139 43.067 1.00 5.00 C\nATOM 573 O GLN A 75 22.050 -18.878 43.291 1.00 22.98 O\nATOM 574 CB GLN A 75 22.882 -17.262 40.815 1.00 5.00 C\nATOM 575 CG GLN A 75 22.331 -16.373 39.789 1.00 17.41 C\nATOM 576 CD GLN A 75 22.307 -16.940 38.389 1.00 15.15 C\nATOM 577 OE1 GLN A 75 23.146 -17.753 37.975 1.00 51.79 O\nATOM 578 NE2 GLN A 75 21.303 -16.516 37.626 1.00100.00 N\nATOM 579 N ARG A 76 24.233 -18.370 43.377 1.00 9.65 N\nATOM 580 CA ARG A 76 24.662 -19.564 44.103 1.00 5.00 C\nATOM 581 C ARG A 76 24.628 -19.338 45.606 1.00 5.00 C\nATOM 582 O ARG A 76 24.843 -20.279 46.350 1.00 8.50 O\nATOM 583 CB ARG A 76 26.051 -19.959 43.591 1.00 5.00 C\nATOM 584 CG ARG A 76 26.001 -20.549 42.171 1.00 7.01 C\nATOM 585 CD ARG A 76 25.061 -21.694 42.062 1.00 9.23 C\nATOM 586 NE ARG A 76 25.377 -22.881 42.881 1.00 5.00 N\nATOM 587 CZ ARG A 76 26.350 -23.744 42.680 1.00 5.00 C\nATOM 588 NH1 ARG A 76 27.122 -23.740 41.575 1.00 5.89 N\nATOM 589 NH2 ARG A 76 26.664 -24.700 43.573 1.00 5.19 N\nATOM 590 N GLY A 77 24.360 -18.105 46.041 1.00 13.72 N\nATOM 591 CA GLY A 77 24.311 -17.740 47.450 1.00 5.00 C\nATOM 592 C GLY A 77 25.588 -17.346 48.121 1.00 12.85 C\nATOM 593 O GLY A 77 25.756 -17.403 49.370 1.00 15.93 O\nATOM 594 N GLY A 78 26.557 -16.932 47.321 1.00 14.91 N\nATOM 595 CA GLY A 78 27.879 -16.493 47.832 1.00 5.00 C\nATOM 596 C GLY A 78 27.763 -14.967 48.027 1.00 5.65 C\nATOM 597 O GLY A 78 26.768 -14.313 47.691 1.00 14.04 O\nATOM 598 N ARG A 79 28.851 -14.442 48.543 1.00 8.29 N\nATOM 599 CA ARG A 79 28.961 -13.005 48.807 1.00 5.00 C\nATOM 600 C ARG A 79 30.156 -12.433 48.087 1.00 14.83 C\nATOM 601 O ARG A 79 31.244 -12.995 48.178 1.00 5.00 O\nATOM 602 CB ARG A 79 29.020 -12.754 50.324 1.00 9.06 C\nATOM 603 CG ARG A 79 27.705 -13.382 50.938 1.00 29.16 C\nATOM 604 CD ARG A 79 26.572 -12.612 50.375 1.00 24.90 C\nATOM 605 NE ARG A 79 25.258 -12.911 50.863 1.00 41.40 N\nATOM 606 CZ ARG A 79 24.295 -13.351 50.035 1.00 59.85 C\nATOM 607 NH1 ARG A 79 24.454 -13.459 48.723 1.00 14.82 N\nATOM 608 NH2 ARG A 79 23.137 -13.712 50.572 1.00 16.02 N\nATOM 609 N ILE A 80 29.875 -11.326 47.403 1.00 5.00 N\nATOM 610 CA ILE A 80 30.828 -10.576 46.626 1.00 13.69 C\nATOM 611 C ILE A 80 31.700 -9.738 47.555 1.00 14.33 C\nATOM 612 O ILE A 80 31.146 -8.961 48.368 1.00 25.21 O\nATOM 613 CB ILE A 80 30.100 -9.688 45.530 1.00 5.00 C\nATOM 614 CG1 ILE A 80 29.138 -10.543 44.682 1.00 12.36 C\nATOM 615 CG2 ILE A 80 31.062 -8.933 44.584 1.00 5.00 C\nATOM 616 CD1 ILE A 80 28.162 -9.625 43.864 1.00 7.22 C\nATOM 617 N PHE A 81 32.981 -9.880 47.419 1.00 5.00 N\nATOM 618 CA PHE A 81 33.983 -9.133 48.210 1.00 13.65 C\nATOM 619 C PHE A 81 34.860 -8.552 47.080 1.00 15.18 C\nATOM 620 O PHE A 81 35.389 -9.359 46.304 1.00 9.46 O\nATOM 621 CB PHE A 81 34.758 -9.904 49.281 1.00 5.00 C\nATOM 622 N LEU A 82 34.908 -7.251 47.003 1.00 10.95 N\nATOM 623 CA LEU A 82 35.683 -6.523 45.987 1.00 5.00 C\nATOM 624 C LEU A 82 37.016 -6.003 46.557 1.00 15.90 C\nATOM 625 O LEU A 82 37.125 -5.735 47.758 1.00 17.74 O\nATOM 626 CB LEU A 82 34.851 -5.389 45.393 1.00 5.00 C\nATOM 627 CG LEU A 82 33.459 -5.667 44.869 1.00 5.47 C\nATOM 628 CD1 LEU A 82 32.743 -4.318 44.846 1.00 6.25 C\nATOM 629 CD2 LEU A 82 33.524 -6.299 43.488 1.00 5.00 C\nATOM 630 N GLN A 83 37.977 -5.885 45.679 1.00 5.00 N\nATOM 631 CA GLN A 83 39.344 -5.453 46.012 1.00 8.39 C\nATOM 632 C GLN A 83 39.721 -4.304 45.127 1.00 9.91 C\nATOM 633 O GLN A 83 38.955 -4.028 44.163 1.00 10.40 O\nATOM 634 CB GLN A 83 40.175 -6.789 45.948 1.00 5.00 C\nATOM 635 N ASP A 84 40.800 -3.603 45.323 1.00 5.00 N\nATOM 636 CA ASP A 84 41.249 -2.481 44.514 1.00 5.00 C\nATOM 637 C ASP A 84 41.501 -2.951 43.074 1.00 6.83 C\nATOM 638 O ASP A 84 41.783 -4.122 42.844 1.00 9.88 O\nATOM 639 CB ASP A 84 42.504 -1.756 45.139 1.00 7.27 C\nATOM 640 CG ASP A 84 42.318 -1.042 46.449 1.00 16.99 C\nATOM 641 OD1 ASP A 84 41.061 -0.833 46.688 1.00 20.14 O\nATOM 642 OD2 ASP A 84 43.080 -0.617 47.371 1.00 17.83 O\nATOM 643 N ILE A 85 41.386 -2.040 42.117 1.00 8.74 N\nATOM 644 CA ILE A 85 41.676 -2.324 40.731 1.00 5.00 C\nATOM 645 C ILE A 85 43.017 -1.570 40.439 1.00 14.63 C\nATOM 646 O ILE A 85 43.077 -0.335 40.402 1.00 6.05 O\nATOM 647 CB ILE A 85 40.606 -1.978 39.667 1.00 7.78 C\nATOM 648 CG1 ILE A 85 39.234 -2.516 40.029 1.00 5.00 C\nATOM 649 CG2 ILE A 85 41.064 -2.554 38.283 1.00 5.00 C\nATOM 650 CD1 ILE A 85 38.055 -1.899 39.286 1.00 9.06 C\nATOM 651 N GLN A 86 44.008 -2.407 40.286 1.00 13.72 N\nATOM 652 CA GLN A 86 45.380 -1.988 40.026 1.00 10.19 C\nATOM 653 C GLN A 86 45.491 -1.290 38.661 1.00 25.84 C\nATOM 654 O GLN A 86 44.840 -1.594 37.663 1.00 22.72 O\nATOM 655 CB GLN A 86 46.379 -3.148 40.080 1.00 16.32 C\nATOM 656 CG GLN A 86 46.660 -3.795 41.396 1.00 11.62 C\nATOM 657 CD GLN A 86 47.120 -2.872 42.515 1.00 17.48 C\nATOM 658 OE1 GLN A 86 48.111 -2.109 42.586 1.00 46.42 O\nATOM 659 NE2 GLN A 86 46.239 -3.003 43.517 1.00 14.05 N\nATOM 660 N LYS A 87 46.373 -0.306 38.669 1.00 5.00 N\nATOM 661 CA LYS A 87 46.985 0.554 37.611 1.00 26.45 C\nATOM 662 C LYS A 87 47.435 -0.481 36.580 1.00 5.00 C\nATOM 663 O LYS A 87 48.151 -1.348 37.086 1.00 25.41 O\nATOM 664 CB LYS A 87 48.267 1.259 38.237 1.00 5.00 C\nATOM 665 CG LYS A 87 48.491 2.848 38.293 1.00 30.00 C\nATOM 666 CD LYS A 87 49.969 3.201 38.116 1.00 30.00 C\nATOM 667 CE LYS A 87 50.349 3.451 36.658 1.00 30.00 C\nATOM 668 NZ LYS A 87 50.886 4.868 36.371 1.00 30.00 N\nATOM 669 N PRO A 88 47.158 -0.251 35.335 1.00 29.88 N\nATOM 670 CA PRO A 88 47.778 -1.141 34.288 1.00 7.62 C\nATOM 671 C PRO A 88 49.259 -0.873 34.469 1.00 25.79 C\nATOM 672 O PRO A 88 49.635 0.189 35.032 1.00 33.84 O\nATOM 673 CB PRO A 88 47.057 -0.798 33.070 1.00 17.38 C\nATOM 674 CG PRO A 88 46.024 0.194 33.401 1.00 5.00 C\nATOM 675 CD PRO A 88 46.338 0.784 34.727 1.00 5.00 C\nATOM 676 N ASP A 89 50.041 -1.853 34.071 1.00 31.55 N\nATOM 677 CA ASP A 89 51.507 -1.740 34.248 1.00100.00 C\nATOM 678 C ASP A 89 52.148 -0.715 33.342 1.00100.00 C\nATOM 679 O ASP A 89 53.187 -0.143 33.763 1.00 72.81 O\nATOM 680 CB ASP A 89 52.097 -3.173 34.083 1.00 48.15 C\nATOM 681 N CYS A 90 51.616 -0.464 32.166 1.00100.00 N\nATOM 682 CA CYS A 90 52.194 0.495 31.219 1.00100.00 C\nATOM 683 C CYS A 90 51.376 1.776 31.091 1.00100.00 C\nATOM 684 O CYS A 90 50.149 1.745 31.266 1.00100.00 O\nATOM 685 CB CYS A 90 52.342 -0.137 29.827 1.00 49.43 C\nATOM 686 N ASP A 91 52.100 2.843 30.759 1.00 27.98 N\nATOM 687 CA ASP A 91 51.433 4.168 30.570 1.00 96.96 C\nATOM 688 C ASP A 91 51.561 4.437 29.054 1.00 50.43 C\nATOM 689 O ASP A 91 50.637 4.951 28.417 1.00100.00 O\nATOM 690 CB ASP A 91 51.966 5.237 31.490 1.00 55.71 C\nATOM 691 N ASP A 92 52.724 4.054 28.555 1.00100.00 N\nATOM 692 CA ASP A 92 53.053 4.188 27.121 1.00100.00 C\nATOM 693 C ASP A 92 53.091 2.724 26.615 1.00100.00 C\nATOM 694 O ASP A 92 53.593 1.867 27.368 1.00 49.65 O\nATOM 695 CB ASP A 92 54.314 4.956 26.803 1.00 64.14 C\nATOM 696 N TRP A 93 52.561 2.553 25.418 1.00 34.19 N\nATOM 697 CA TRP A 93 52.513 1.185 24.856 1.00 66.68 C\nATOM 698 C TRP A 93 53.281 1.049 23.558 1.00 21.16 C\nATOM 699 O TRP A 93 53.034 0.010 22.942 1.00 34.22 O\nATOM 700 CB TRP A 93 51.076 0.675 24.637 1.00 20.83 C\nATOM 701 CG TRP A 93 50.229 0.666 25.846 1.00 26.25 C\nATOM 702 CD1 TRP A 93 49.474 1.711 26.329 1.00 25.33 C\nATOM 703 CD2 TRP A 93 50.047 -0.429 26.760 1.00 11.48 C\nATOM 704 NE1 TRP A 93 48.812 1.337 27.495 1.00 21.45 N\nATOM 705 CE2 TRP A 93 49.153 0.041 27.776 1.00 43.72 C\nATOM 706 CE3 TRP A 93 50.510 -1.727 26.821 1.00100.00 C\nATOM 707 CZ2 TRP A 93 48.744 -0.763 28.825 1.00 46.09 C\nATOM 708 CZ3 TRP A 93 50.092 -2.555 27.874 1.00 21.00 C\nATOM 709 CH2 TRP A 93 49.239 -2.067 28.849 1.00100.00 C\nATOM 710 N GLU A 94 54.117 1.976 23.212 1.00 21.18 N\nATOM 711 CA GLU A 94 55.005 1.999 22.071 1.00 5.00 C\nATOM 712 C GLU A 94 54.602 1.867 20.637 1.00 37.81 C\nATOM 713 O GLU A 94 55.145 2.683 19.809 1.00 30.42 O\nATOM 714 CB GLU A 94 56.001 0.727 22.280 1.00 47.07 C\nATOM 715 N SER A 95 53.789 0.939 20.218 1.00 59.60 N\nATOM 716 CA SER A 95 53.339 0.706 18.884 1.00 9.49 C\nATOM 717 C SER A 95 52.098 -0.193 18.848 1.00 10.20 C\nATOM 718 O SER A 95 51.654 -0.778 19.817 1.00 14.51 O\nATOM 719 CB SER A 95 54.361 -0.010 17.931 1.00 6.91 C\nATOM 720 OG SER A 95 54.499 -1.322 18.442 1.00 28.45 O\nATOM 721 N GLY A 96 51.616 -0.283 17.596 1.00 9.94 N\nATOM 722 CA GLY A 96 50.429 -1.100 17.357 1.00 7.78 C\nATOM 723 C GLY A 96 50.658 -2.557 17.697 1.00 10.88 C\nATOM 724 O GLY A 96 49.777 -3.181 18.356 1.00 12.08 O\nATOM 725 N LEU A 97 51.770 -3.069 17.216 1.00 5.00 N\nATOM 726 CA LEU A 97 52.169 -4.475 17.397 1.00 17.70 C\nATOM 727 C LEU A 97 52.442 -4.793 18.863 1.00 10.04 C\nATOM 728 O LEU A 97 52.043 -5.846 19.383 1.00 16.18 O\nATOM 729 CB LEU A 97 53.369 -4.794 16.447 1.00 5.00 C\nATOM 730 CG LEU A 97 54.141 -6.055 16.839 1.00 23.77 C\nATOM 731 CD1 LEU A 97 53.269 -7.294 16.652 1.00 5.00 C\nATOM 732 CD2 LEU A 97 55.403 -6.199 15.994 1.00 11.17 C\nATOM 733 N ASN A 98 53.126 -3.861 19.521 1.00 10.94 N\nATOM 734 CA ASN A 98 53.459 -4.054 20.916 1.00 17.69 C\nATOM 735 C ASN A 98 52.152 -4.214 21.710 1.00 7.64 C\nATOM 736 O ASN A 98 52.067 -5.130 22.559 1.00 15.87 O\nATOM 737 CB ASN A 98 54.355 -2.911 21.449 1.00 5.00 C\nATOM 738 CG ASN A 98 55.087 -3.413 22.703 1.00100.00 C\nATOM 739 OD1 ASN A 98 55.989 -4.256 22.601 1.00 68.04 O\nATOM 740 ND2 ASN A 98 54.693 -2.909 23.865 1.00 34.99 N\nATOM 741 N ALA A 99 51.230 -3.343 21.392 1.00 5.00 N\nATOM 742 CA ALA A 99 49.927 -3.362 22.149 1.00 5.00 C\nATOM 743 C ALA A 99 49.187 -4.663 21.941 1.00 18.98 C\nATOM 744 O ALA A 99 48.609 -5.202 22.916 1.00 11.75 O\nATOM 745 CB ALA A 99 49.157 -2.120 21.754 1.00 10.63 C\nATOM 746 N MET A 100 49.219 -5.209 20.748 1.00 5.00 N\nATOM 747 CA MET A 100 48.561 -6.462 20.411 1.00 5.00 C\nATOM 748 C MET A 100 49.271 -7.628 21.126 1.00 10.64 C\nATOM 749 O MET A 100 48.599 -8.574 21.560 1.00 8.99 O\nATOM 750 CB MET A 100 48.529 -6.762 18.922 1.00 5.00 C\nATOM 751 CG MET A 100 47.740 -5.764 18.115 1.00 8.86 C\nATOM 752 SD MET A 100 45.995 -6.364 18.232 1.00 15.42 S\nATOM 753 CE MET A 100 45.190 -5.124 17.231 1.00 9.93 C\nATOM 754 N GLU A 101 50.571 -7.475 21.195 1.00 5.00 N\nATOM 755 CA GLU A 101 51.406 -8.513 21.845 1.00 9.00 C\nATOM 756 C GLU A 101 51.125 -8.527 23.335 1.00 20.73 C\nATOM 757 O GLU A 101 51.116 -9.634 23.925 1.00 15.45 O\nATOM 758 CB GLU A 101 52.867 -8.292 21.542 1.00 5.03 C\nATOM 759 CG GLU A 101 53.494 -9.272 20.508 1.00 9.36 C\nATOM 760 CD GLU A 101 54.833 -8.828 19.991 1.00 13.93 C\nATOM 761 OE1 GLU A 101 55.315 -7.873 20.655 1.00 41.90 O\nATOM 762 OE2 GLU A 101 55.445 -9.327 19.016 1.00 56.64 O\nATOM 763 N CYS A 102 50.888 -7.368 23.917 1.00 13.13 N\nATOM 764 CA CYS A 102 50.584 -7.297 25.373 1.00 14.99 C\nATOM 765 C CYS A 102 49.164 -7.841 25.581 1.00 12.02 C\nATOM 766 O CYS A 102 48.928 -8.484 26.616 1.00 14.21 O\nATOM 767 CB CYS A 102 50.825 -5.894 25.896 1.00 8.41 C\nATOM 768 SG CYS A 102 50.092 -5.539 27.569 1.00 46.33 S\nATOM 769 N ALA A 103 48.257 -7.622 24.658 1.00 14.19 N\nATOM 770 CA ALA A 103 46.864 -8.121 24.849 1.00 5.94 C\nATOM 771 C ALA A 103 46.838 -9.631 24.744 1.00 9.01 C\nATOM 772 O ALA A 103 46.054 -10.270 25.499 1.00 20.25 O\nATOM 773 CB ALA A 103 45.940 -7.456 23.868 1.00 5.00 C\nATOM 774 N LEU A 104 47.659 -10.205 23.894 1.00 14.47 N\nATOM 775 CA LEU A 104 47.713 -11.667 23.747 1.00 23.59 C\nATOM 776 C LEU A 104 48.152 -12.349 25.057 1.00 19.70 C\nATOM 777 O LEU A 104 47.628 -13.372 25.471 1.00 11.47 O\nATOM 778 CB LEU A 104 48.640 -12.064 22.624 1.00 9.73 C\nATOM 779 CG LEU A 104 48.744 -13.605 22.436 1.00 16.20 C\nATOM 780 CD1 LEU A 104 47.456 -14.256 22.017 1.00 5.00 C\nATOM 781 CD2 LEU A 104 49.794 -13.792 21.360 1.00 9.89 C\nATOM 782 N HIS A 105 49.141 -11.711 25.644 1.00 13.21 N\nATOM 783 CA HIS A 105 49.747 -12.155 26.908 1.00 11.36 C\nATOM 784 C HIS A 105 48.690 -12.051 27.993 1.00 31.91 C\nATOM 785 O HIS A 105 48.528 -13.011 28.760 1.00 14.03 O\nATOM 786 CB HIS A 105 51.066 -11.372 27.202 1.00 16.96 C\nATOM 787 N LEU A 106 47.972 -10.923 28.050 1.00 5.00 N\nATOM 788 CA LEU A 106 46.918 -10.705 29.030 1.00 5.84 C\nATOM 789 C LEU A 106 45.857 -11.829 28.976 1.00 6.70 C\nATOM 790 O LEU A 106 45.526 -12.430 29.994 1.00 10.49 O\nATOM 791 CB LEU A 106 46.270 -9.328 28.834 1.00 8.67 C\nATOM 792 CG LEU A 106 45.040 -8.935 29.612 1.00 5.00 C\nATOM 793 CD1 LEU A 106 45.351 -8.870 31.108 1.00 9.59 C\nATOM 794 CD2 LEU A 106 44.541 -7.561 29.233 1.00 7.74 C\nATOM 795 N GLU A 107 45.383 -12.079 27.762 1.00 14.50 N\nATOM 796 CA GLU A 107 44.347 -13.116 27.557 1.00 5.00 C\nATOM 797 C GLU A 107 44.828 -14.504 27.893 1.00 13.84 C\nATOM 798 O GLU A 107 44.044 -15.342 28.451 1.00 11.72 O\nATOM 799 CB GLU A 107 43.862 -13.050 26.119 1.00 13.69 C\nATOM 800 CG GLU A 107 43.040 -11.820 25.724 1.00 23.74 C\nATOM 801 CD GLU A 107 41.699 -11.660 26.407 1.00 9.35 C\nATOM 802 OE1 GLU A 107 41.163 -12.545 27.076 1.00 27.13 O\nATOM 803 OE2 GLU A 107 41.170 -10.529 26.198 1.00 11.82 O\nATOM 804 N LYS A 108 46.071 -14.798 27.589 1.00 5.98 N\nATOM 805 CA LYS A 108 46.595 -16.170 27.938 1.00 9.10 C\nATOM 806 C LYS A 108 46.576 -16.300 29.469 1.00 13.76 C\nATOM 807 O LYS A 108 46.218 -17.379 30.019 1.00 10.79 O\nATOM 808 CB LYS A 108 47.914 -16.380 27.305 1.00 5.00 C\nATOM 809 CG LYS A 108 47.938 -16.818 25.904 1.00 5.00 C\nATOM 810 CD LYS A 108 49.312 -16.788 25.286 1.00 8.38 C\nATOM 811 CE LYS A 108 49.739 -18.108 24.688 1.00 37.50 C\nATOM 812 NZ LYS A 108 51.080 -17.956 24.032 1.00 41.82 N\nATOM 813 N ASN A 109 46.910 -15.250 30.170 1.00 8.04 N\nATOM 814 CA ASN A 109 46.941 -15.201 31.638 1.00 13.44 C\nATOM 815 C ASN A 109 45.546 -15.329 32.247 1.00 5.38 C\nATOM 816 O ASN A 109 45.432 -15.965 33.309 1.00 13.30 O\nATOM 817 CB ASN A 109 47.672 -13.917 32.148 1.00 10.42 C\nATOM 818 CG ASN A 109 49.179 -14.225 32.106 1.00 37.15 C\nATOM 819 OD1 ASN A 109 49.981 -13.378 31.727 1.00 72.86 O\nATOM 820 ND2 ASN A 109 49.536 -15.458 32.473 1.00100.00 N\nATOM 821 N VAL A 110 44.547 -14.752 31.620 1.00 13.69 N\nATOM 822 CA VAL A 110 43.169 -14.868 32.103 1.00 5.00 C\nATOM 823 C VAL A 110 42.697 -16.320 31.928 1.00 8.58 C\nATOM 824 O VAL A 110 41.969 -16.828 32.778 1.00 19.69 O\nATOM 825 CB VAL A 110 42.244 -13.860 31.402 1.00 20.25 C\nATOM 826 CG1 VAL A 110 40.755 -14.095 31.645 1.00 5.00 C\nATOM 827 CG2 VAL A 110 42.616 -12.448 31.800 1.00 6.99 C\nATOM 828 N ASN A 111 43.113 -16.953 30.854 1.00 7.99 N\nATOM 829 CA ASN A 111 42.721 -18.375 30.570 1.00 5.00 C\nATOM 830 C ASN A 111 43.304 -19.366 31.549 1.00 5.00 C\nATOM 831 O ASN A 111 42.654 -20.391 31.851 1.00 15.69 O\nATOM 832 CB ASN A 111 43.079 -18.648 29.085 1.00 5.02 C\nATOM 833 CG ASN A 111 42.398 -19.827 28.471 1.00 20.71 C\nATOM 834 OD1 ASN A 111 41.247 -20.130 28.817 1.00 15.12 O\nATOM 835 ND2 ASN A 111 43.054 -20.562 27.563 1.00 5.00 N\nATOM 836 N GLN A 112 44.490 -19.162 32.076 1.00 11.33 N\nATOM 837 CA GLN A 112 45.104 -20.076 33.054 1.00 16.04 C\nATOM 838 C GLN A 112 44.280 -20.064 34.356 1.00 10.36 C\nATOM 839 O GLN A 112 44.024 -21.063 35.007 1.00 20.38 O\nATOM 840 CB GLN A 112 46.516 -19.572 33.313 1.00 12.56 C\nATOM 841 CG GLN A 112 47.431 -20.575 33.978 1.00 30.00 C\nATOM 842 CD GLN A 112 47.582 -21.857 33.186 1.00 30.00 C\nATOM 843 OE1 GLN A 112 48.075 -21.835 32.053 1.00 30.00 O\nATOM 844 NE2 GLN A 112 47.186 -22.968 33.727 1.00 30.00 N\nATOM 845 N SER A 113 43.873 -18.861 34.691 1.00 7.57 N\nATOM 846 CA SER A 113 43.110 -18.563 35.903 1.00 5.00 C\nATOM 847 C SER A 113 41.813 -19.335 35.816 1.00 5.00 C\nATOM 848 O SER A 113 41.455 -20.038 36.758 1.00 14.91 O\nATOM 849 CB SER A 113 42.993 -17.048 36.029 1.00 5.00 C\nATOM 850 OG SER A 113 42.132 -16.737 37.086 1.00 12.36 O\nATOM 851 N LEU A 114 41.223 -19.209 34.669 1.00 8.90 N\nATOM 852 CA LEU A 114 39.925 -19.903 34.349 1.00 5.00 C\nATOM 853 C LEU A 114 40.164 -21.409 34.281 1.00 11.80 C\nATOM 854 O LEU A 114 39.293 -22.146 34.787 1.00 16.32 O\nATOM 855 CB LEU A 114 39.401 -19.250 33.119 1.00 5.00 C\nATOM 856 CG LEU A 114 38.716 -17.920 33.050 1.00 17.45 C\nATOM 857 CD1 LEU A 114 38.527 -17.496 31.561 1.00 5.00 C\nATOM 858 CD2 LEU A 114 37.352 -17.966 33.741 1.00 11.81 C\nATOM 859 N LEU A 115 41.292 -21.863 33.734 1.00 5.00 N\nATOM 860 CA LEU A 115 41.577 -23.316 33.712 1.00 10.14 C\nATOM 861 C LEU A 115 41.764 -23.838 35.156 1.00 5.00 C\nATOM 862 O LEU A 115 41.339 -24.974 35.516 1.00 16.25 O\nATOM 863 CB LEU A 115 42.745 -23.612 32.745 1.00 5.00 C\nATOM 864 CG LEU A 115 42.369 -23.523 31.261 1.00 10.78 C\nATOM 865 CD1 LEU A 115 43.590 -23.612 30.352 1.00 12.39 C\nATOM 866 CD2 LEU A 115 41.397 -24.653 30.914 1.00 5.00 C\nATOM 867 N GLU A 116 42.331 -23.052 36.028 1.00 15.38 N\nATOM 868 CA GLU A 116 42.553 -23.377 37.420 1.00 5.00 C\nATOM 869 C GLU A 116 41.274 -23.423 38.244 1.00 14.55 C\nATOM 870 O GLU A 116 41.129 -24.256 39.149 1.00 17.43 O\nATOM 871 CB GLU A 116 43.501 -22.344 38.102 1.00 6.47 C\nATOM 872 CG GLU A 116 44.982 -22.838 37.961 1.00 35.37 C\nATOM 873 CD GLU A 116 46.014 -21.776 38.046 1.00 36.96 C\nATOM 874 OE1 GLU A 116 45.561 -20.664 38.405 1.00 99.19 O\nATOM 875 OE2 GLU A 116 47.230 -21.966 37.798 1.00100.00 O\nATOM 876 N LEU A 117 40.354 -22.534 37.941 1.00 16.91 N\nATOM 877 CA LEU A 117 39.057 -22.455 38.642 1.00 5.00 C\nATOM 878 C LEU A 117 38.237 -23.676 38.245 1.00 7.50 C\nATOM 879 O LEU A 117 37.508 -24.314 39.054 1.00 5.00 O\nATOM 880 CB LEU A 117 38.450 -21.091 38.348 1.00 13.54 C\nATOM 881 CG LEU A 117 37.003 -20.768 38.560 1.00 22.83 C\nATOM 882 CD1 LEU A 117 36.440 -20.916 39.962 1.00 12.86 C\nATOM 883 CD2 LEU A 117 36.862 -19.264 38.250 1.00 7.40 C\nATOM 884 N HIS A 118 38.368 -23.997 36.960 1.00 5.00 N\nATOM 885 CA HIS A 118 37.583 -25.178 36.473 1.00 5.00 C\nATOM 886 C HIS A 118 38.053 -26.452 37.128 1.00 5.00 C\nATOM 887 O HIS A 118 37.217 -27.336 37.463 1.00 16.22 O\nATOM 888 CB HIS A 118 37.639 -25.220 34.939 1.00 10.54 C\nATOM 889 CG HIS A 118 36.815 -26.379 34.441 1.00 14.07 C\nATOM 890 ND1 HIS A 118 37.212 -27.688 34.555 1.00 22.10 N\nATOM 891 CD2 HIS A 118 35.613 -26.392 33.826 1.00 5.00 C\nATOM 892 CE1 HIS A 118 36.306 -28.460 34.020 1.00 5.00 C\nATOM 893 NE2 HIS A 118 35.309 -27.685 33.561 1.00 10.99 N\nATOM 894 N LYS A 119 39.354 -26.572 37.331 1.00 10.70 N\nATOM 895 CA LYS A 119 39.943 -27.790 37.972 1.00 24.19 C\nATOM 896 C LYS A 119 39.518 -27.857 39.436 1.00 13.07 C\nATOM 897 O LYS A 119 39.312 -28.936 40.013 1.00 6.32 O\nATOM 898 CB LYS A 119 41.453 -27.853 37.816 1.00 8.05 C\nATOM 899 CG LYS A 119 42.122 -28.827 38.816 1.00 12.10 C\nATOM 900 N LEU A 120 39.353 -26.713 40.060 1.00 8.74 N\nATOM 901 CA LEU A 120 38.888 -26.594 41.445 1.00 5.00 C\nATOM 902 C LEU A 120 37.418 -27.022 41.520 1.00 14.23 C\nATOM 903 O LEU A 120 37.097 -27.897 42.363 1.00 34.03 O\nATOM 904 CB LEU A 120 39.197 -25.174 41.898 1.00 13.33 C\nATOM 905 CG LEU A 120 38.448 -24.665 43.113 1.00 31.29 C\nATOM 906 CD1 LEU A 120 38.857 -25.424 44.375 1.00 43.77 C\nATOM 907 CD2 LEU A 120 38.781 -23.211 43.290 1.00 31.35 C\nATOM 908 N ALA A 121 36.564 -26.483 40.639 1.00 5.00 N\nATOM 909 CA ALA A 121 35.131 -26.862 40.624 1.00 23.40 C\nATOM 910 C ALA A 121 34.971 -28.390 40.527 1.00 7.71 C\nATOM 911 O ALA A 121 34.184 -29.011 41.243 1.00 14.13 O\nATOM 912 CB ALA A 121 34.373 -26.185 39.505 1.00 5.00 C\nATOM 913 N THR A 122 35.741 -28.989 39.648 1.00 18.69 N\nATOM 914 CA THR A 122 35.785 -30.426 39.427 1.00 5.60 C\nATOM 915 C THR A 122 36.123 -31.154 40.728 1.00 13.21 C\nATOM 916 O THR A 122 35.415 -32.091 41.087 1.00 25.83 O\nATOM 917 CB THR A 122 36.797 -30.850 38.293 1.00 9.15 C\nATOM 918 OG1 THR A 122 36.365 -30.124 37.099 1.00 20.22 O\nATOM 919 CG2 THR A 122 36.836 -32.347 38.096 1.00 56.98 C\nATOM 920 N ASP A 123 37.165 -30.689 41.405 1.00 8.14 N\nATOM 921 CA ASP A 123 37.617 -31.272 42.676 1.00 5.00 C\nATOM 922 C ASP A 123 36.568 -31.214 43.790 1.00 21.40 C\nATOM 923 O ASP A 123 36.564 -32.092 44.668 1.00 23.57 O\nATOM 924 CB ASP A 123 38.902 -30.579 43.160 1.00 5.00 C\nATOM 925 CG ASP A 123 40.127 -31.192 42.481 1.00 21.52 C\nATOM 926 OD1 ASP A 123 39.896 -32.222 41.815 1.00 38.95 O\nATOM 927 OD2 ASP A 123 41.246 -30.686 42.613 1.00 45.00 O\nATOM 928 N LYS A 124 35.762 -30.194 43.770 1.00 13.89 N\nATOM 929 CA LYS A 124 34.727 -29.928 44.726 1.00 5.00 C\nATOM 930 C LYS A 124 33.411 -30.554 44.257 1.00 15.49 C\nATOM 931 O LYS A 124 32.418 -30.377 44.946 1.00 17.99 O\nATOM 932 CB LYS A 124 34.436 -28.452 44.904 1.00 22.99 C\nATOM 933 CG LYS A 124 35.461 -27.654 45.686 1.00 5.41 C\nATOM 934 CD LYS A 124 36.369 -28.638 46.408 1.00 11.66 C\nATOM 935 CE LYS A 124 37.338 -27.945 47.352 1.00 25.88 C\nATOM 936 NZ LYS A 124 38.015 -28.989 48.165 1.00 36.60 N\nATOM 937 N ASN A 125 33.436 -31.191 43.118 1.00 7.62 N\nATOM 938 CA ASN A 125 32.205 -31.781 42.550 1.00 5.00 C\nATOM 939 C ASN A 125 31.104 -30.716 42.440 1.00 21.40 C\nATOM 940 O ASN A 125 30.047 -30.891 43.080 1.00 10.50 O\nATOM 941 CB ASN A 125 31.662 -33.007 43.305 1.00 11.17 C\nATOM 942 CG ASN A 125 32.778 -34.030 43.493 1.00 54.25 C\nATOM 943 OD1 ASN A 125 33.192 -34.624 42.488 1.00 67.40 O\nATOM 944 ND2 ASN A 125 33.238 -34.196 44.716 1.00 37.57 N\nATOM 945 N ASP A 126 31.421 -29.721 41.616 1.00 10.64 N\nATOM 946 CA ASP A 126 30.356 -28.650 41.404 1.00 5.00 C\nATOM 947 C ASP A 126 30.200 -28.600 39.874 1.00 5.00 C\nATOM 948 O ASP A 126 30.892 -27.824 39.195 1.00 10.48 O\nATOM 949 CB ASP A 126 30.676 -27.388 42.109 1.00 5.00 C\nATOM 950 CG ASP A 126 29.628 -26.283 41.994 1.00 16.10 C\nATOM 951 OD1 ASP A 126 28.686 -26.346 41.199 1.00 24.16 O\nATOM 952 OD2 ASP A 126 29.803 -25.292 42.754 1.00 11.83 O\nATOM 953 N PRO A 127 29.302 -29.469 39.423 1.00 5.00 N\nATOM 954 CA PRO A 127 29.000 -29.598 38.002 1.00 10.30 C\nATOM 955 C PRO A 127 28.305 -28.346 37.495 1.00 23.30 C\nATOM 956 O PRO A 127 28.474 -28.027 36.304 1.00 5.00 O\nATOM 957 CB PRO A 127 28.163 -30.827 37.840 1.00 5.00 C\nATOM 958 CG PRO A 127 27.625 -31.139 39.198 1.00 5.00 C\nATOM 959 CD PRO A 127 28.506 -30.403 40.182 1.00 5.00 C\nATOM 960 N HIS A 128 27.578 -27.684 38.402 1.00 15.73 N\nATOM 961 CA HIS A 128 26.903 -26.448 37.859 1.00 5.00 C\nATOM 962 C HIS A 128 28.003 -25.443 37.589 1.00 13.35 C\nATOM 963 O HIS A 128 27.974 -24.777 36.526 1.00 10.17 O\nATOM 964 CB HIS A 128 25.775 -25.979 38.768 1.00 5.00 C\nATOM 965 CG HIS A 128 25.363 -24.601 38.366 1.00 5.00 C\nATOM 966 ND1 HIS A 128 25.804 -23.476 38.978 1.00 23.09 N\nATOM 967 CD2 HIS A 128 24.615 -24.200 37.326 1.00 16.29 C\nATOM 968 CE1 HIS A 128 25.304 -22.401 38.350 1.00 5.00 C\nATOM 969 NE2 HIS A 128 24.583 -22.806 37.353 1.00 5.04 N\nATOM 970 N LEU A 129 29.005 -25.305 38.458 1.00 5.00 N\nATOM 971 CA LEU A 129 30.067 -24.274 38.163 1.00 5.00 C\nATOM 972 C LEU A 129 30.890 -24.647 36.941 1.00 19.91 C\nATOM 973 O LEU A 129 31.296 -23.766 36.166 1.00 14.38 O\nATOM 974 CB LEU A 129 30.875 -24.081 39.435 1.00 5.34 C\nATOM 975 CG LEU A 129 31.950 -23.030 39.494 1.00 16.79 C\nATOM 976 CD1 LEU A 129 31.387 -21.678 39.080 1.00 8.56 C\nATOM 977 CD2 LEU A 129 32.468 -22.946 40.925 1.00 5.00 C\nATOM 978 N CYS A 130 31.178 -25.932 36.784 1.00 9.07 N\nATOM 979 CA CYS A 130 31.979 -26.419 35.657 1.00 5.00 C\nATOM 980 C CYS A 130 31.407 -26.037 34.307 1.00 24.46 C\nATOM 981 O CYS A 130 32.145 -25.543 33.433 1.00 12.32 O\nATOM 982 CB CYS A 130 32.103 -27.952 35.799 1.00 5.73 C\nATOM 983 SG CYS A 130 33.374 -28.407 36.979 1.00 9.35 S\nATOM 984 N ASP A 131 30.100 -26.284 34.126 1.00 5.00 N\nATOM 985 CA ASP A 131 29.426 -25.983 32.845 1.00 23.19 C\nATOM 986 C ASP A 131 29.366 -24.444 32.606 1.00 5.00 C\nATOM 987 O ASP A 131 29.495 -24.024 31.428 1.00 16.72 O\nATOM 988 CB ASP A 131 28.028 -26.622 32.882 1.00 9.48 C\nATOM 989 CG ASP A 131 27.108 -26.317 31.686 1.00 39.88 C\nATOM 990 OD1 ASP A 131 27.347 -26.854 30.484 1.00 24.48 O\nATOM 991 OD2 ASP A 131 26.094 -25.562 31.909 1.00 16.09 O\nATOM 992 N PHE A 132 29.145 -23.718 33.649 1.00 7.69 N\nATOM 993 CA PHE A 132 29.051 -22.252 33.552 1.00 5.00 C\nATOM 994 C PHE A 132 30.334 -21.715 32.920 1.00 5.00 C\nATOM 995 O PHE A 132 30.274 -20.894 31.991 1.00 13.27 O\nATOM 996 CB PHE A 132 28.730 -21.645 34.939 1.00 5.00 C\nATOM 997 CG PHE A 132 28.602 -20.162 34.868 1.00 8.39 C\nATOM 998 CD1 PHE A 132 27.390 -19.561 34.548 1.00 32.87 C\nATOM 999 CD2 PHE A 132 29.731 -19.377 35.114 1.00 7.83 C\nATOM 1000 CE1 PHE A 132 27.301 -18.166 34.461 1.00 19.30 C\nATOM 1001 CE2 PHE A 132 29.672 -17.979 35.053 1.00 16.64 C\nATOM 1002 CZ PHE A 132 28.462 -17.390 34.719 1.00 20.75 C\nATOM 1003 N ILE A 133 31.476 -22.135 33.412 1.00 10.25 N\nATOM 1004 CA ILE A 133 32.797 -21.716 32.951 1.00 6.80 C\nATOM 1005 C ILE A 133 33.038 -22.123 31.499 1.00 5.00 C\nATOM 1006 O ILE A 133 33.437 -21.356 30.608 1.00 18.92 O\nATOM 1007 CB ILE A 133 33.904 -22.286 33.901 1.00 20.24 C\nATOM 1008 CG1 ILE A 133 33.769 -21.745 35.336 1.00 21.83 C\nATOM 1009 CG2 ILE A 133 35.302 -21.991 33.326 1.00 5.00 C\nATOM 1010 CD1 ILE A 133 33.783 -20.167 35.385 1.00 23.08 C\nATOM 1011 N GLU A 134 32.801 -23.406 31.278 1.00 5.00 N\nATOM 1012 CA GLU A 134 32.943 -24.084 30.001 1.00 9.29 C\nATOM 1013 C GLU A 134 32.087 -23.382 28.936 1.00 13.02 C\nATOM 1014 O GLU A 134 32.530 -23.097 27.799 1.00 22.40 O\nATOM 1015 CB GLU A 134 32.484 -25.493 30.036 1.00 10.84 C\nATOM 1016 CG GLU A 134 33.311 -26.668 30.486 1.00 5.00 C\nATOM 1017 CD GLU A 134 32.531 -27.829 31.046 1.00 16.27 C\nATOM 1018 OE1 GLU A 134 31.364 -28.263 30.723 1.00 61.62 O\nATOM 1019 OE2 GLU A 134 33.222 -28.372 31.945 1.00 23.50 O\nATOM 1020 N THR A 135 30.860 -23.107 29.341 1.00 15.76 N\nATOM 1021 CA THR A 135 29.901 -22.467 28.433 1.00 6.54 C\nATOM 1022 C THR A 135 30.027 -20.981 28.178 1.00 5.00 C\nATOM 1023 O THR A 135 29.681 -20.570 27.030 1.00 24.34 O\nATOM 1024 CB THR A 135 28.415 -22.778 28.981 1.00 5.00 C\nATOM 1025 OG1 THR A 135 28.294 -24.224 29.079 1.00 31.27 O\nATOM 1026 CG2 THR A 135 27.374 -22.144 28.098 1.00 15.08 C\nATOM 1027 N HIS A 136 30.419 -20.182 29.136 1.00 5.00 N\nATOM 1028 CA HIS A 136 30.490 -18.732 28.941 1.00 12.11 C\nATOM 1029 C HIS A 136 31.903 -18.193 28.896 1.00 18.43 C\nATOM 1030 O HIS A 136 32.020 -17.034 28.394 1.00 28.25 O\nATOM 1031 CB HIS A 136 29.649 -17.986 30.035 1.00 5.00 C\nATOM 1032 CG HIS A 136 28.190 -18.288 30.045 1.00 64.99 C\nATOM 1033 ND1 HIS A 136 27.269 -17.772 29.152 1.00 28.98 N\nATOM 1034 CD2 HIS A 136 27.479 -19.081 30.910 1.00 10.87 C\nATOM 1035 CE1 HIS A 136 26.070 -18.232 29.467 1.00 25.18 C\nATOM 1036 NE2 HIS A 136 26.164 -19.027 30.525 1.00 45.89 N\nATOM 1037 N TYR A 137 32.911 -18.927 29.346 1.00 10.24 N\nATOM 1038 CA TYR A 137 34.274 -18.376 29.315 1.00 9.96 C\nATOM 1039 C TYR A 137 35.313 -19.089 28.516 1.00 16.70 C\nATOM 1040 O TYR A 137 36.085 -18.342 27.800 1.00 23.87 O\nATOM 1041 CB TYR A 137 34.736 -18.239 30.854 1.00 5.00 C\nATOM 1042 CG TYR A 137 33.872 -17.204 31.542 1.00 18.01 C\nATOM 1043 CD1 TYR A 137 32.656 -17.478 32.177 1.00 5.00 C\nATOM 1044 CD2 TYR A 137 34.312 -15.879 31.533 1.00 9.41 C\nATOM 1045 CE1 TYR A 137 31.899 -16.472 32.781 1.00 5.00 C\nATOM 1046 CE2 TYR A 137 33.585 -14.847 32.130 1.00 12.46 C\nATOM 1047 CZ TYR A 137 32.374 -15.156 32.744 1.00 7.86 C\nATOM 1048 OH TYR A 137 31.741 -14.097 33.319 1.00 16.33 O\nATOM 1049 N LEU A 138 35.440 -20.385 28.562 1.00 7.67 N\nATOM 1050 CA LEU A 138 36.538 -21.114 27.850 1.00 31.42 C\nATOM 1051 C LEU A 138 36.495 -21.042 26.339 1.00 5.29 C\nATOM 1052 O LEU A 138 37.616 -20.833 25.715 1.00 7.68 O\nATOM 1053 CB LEU A 138 36.506 -22.542 28.389 1.00 13.73 C\nATOM 1054 CG LEU A 138 37.345 -23.119 29.456 1.00 20.00 C\nATOM 1055 CD1 LEU A 138 37.822 -22.183 30.551 1.00 6.65 C\nATOM 1056 CD2 LEU A 138 36.465 -24.166 30.198 1.00 6.58 C\nATOM 1057 N ASN A 139 35.370 -21.183 25.712 1.00 12.78 N\nATOM 1058 CA ASN A 139 35.353 -21.102 24.210 1.00 10.31 C\nATOM 1059 C ASN A 139 35.565 -19.648 23.797 1.00 5.00 C\nATOM 1060 O ASN A 139 36.215 -19.422 22.746 1.00 11.19 O\nATOM 1061 CB ASN A 139 34.111 -21.719 23.561 1.00 14.35 C\nATOM 1062 CG ASN A 139 34.441 -22.126 22.110 1.00100.00 C\nATOM 1063 OD1 ASN A 139 35.396 -22.853 21.782 1.00 22.62 O\nATOM 1064 ND2 ASN A 139 33.634 -21.643 21.168 1.00 60.96 N\nATOM 1065 N GLU A 140 35.073 -18.708 24.591 1.00 11.01 N\nATOM 1066 CA GLU A 140 35.281 -17.290 24.241 1.00 5.00 C\nATOM 1067 C GLU A 140 36.778 -16.937 24.314 1.00 5.00 C\nATOM 1068 O GLU A 140 37.297 -16.180 23.491 1.00 32.57 O\nATOM 1069 CB GLU A 140 34.517 -16.299 25.106 1.00 17.13 C\nATOM 1070 N GLN A 141 37.440 -17.535 25.283 1.00 11.06 N\nATOM 1071 CA GLN A 141 38.872 -17.333 25.491 1.00 5.00 C\nATOM 1072 C GLN A 141 39.698 -17.931 24.329 1.00 5.00 C\nATOM 1073 O GLN A 141 40.621 -17.210 23.858 1.00 12.40 O\nATOM 1074 CB GLN A 141 39.323 -17.909 26.819 1.00 5.00 C\nATOM 1075 CG GLN A 141 39.303 -17.083 28.056 1.00 35.88 C\nATOM 1076 CD GLN A 141 39.472 -15.598 27.897 1.00 11.65 C\nATOM 1077 OE1 GLN A 141 38.530 -14.823 28.054 1.00 39.15 O\nATOM 1078 NE2 GLN A 141 40.703 -15.207 27.561 1.00 12.36 N\nATOM 1079 N VAL A 142 39.361 -19.138 23.859 1.00 5.00 N\nATOM 1080 CA VAL A 142 40.245 -19.643 22.752 1.00 11.92 C\nATOM 1081 C VAL A 142 39.974 -18.847 21.470 1.00 6.81 C\nATOM 1082 O VAL A 142 40.959 -18.689 20.680 1.00 20.81 O\nATOM 1083 CB VAL A 142 40.225 -21.185 22.535 1.00 7.92 C\nATOM 1084 CG1 VAL A 142 39.844 -21.957 23.778 1.00 5.00 C\nATOM 1085 CG2 VAL A 142 39.375 -21.574 21.365 1.00 5.00 C\nATOM 1086 N LYS A 143 38.781 -18.363 21.294 1.00 11.14 N\nATOM 1087 CA LYS A 143 38.524 -17.667 20.009 1.00 8.57 C\nATOM 1088 C LYS A 143 39.297 -16.278 20.111 1.00 5.00 C\nATOM 1089 O LYS A 143 39.795 -15.812 19.055 1.00 5.42 O\nATOM 1090 CB LYS A 143 36.941 -17.941 19.631 1.00 10.50 C\nATOM 1091 CG LYS A 143 35.774 -16.825 19.560 1.00 30.00 C\nATOM 1092 CD LYS A 143 34.307 -17.468 19.146 1.00 30.00 C\nATOM 1093 CE LYS A 143 33.051 -16.654 19.656 1.00 30.00 C\nATOM 1094 NZ LYS A 143 31.682 -17.279 19.373 1.00 30.00 N\nATOM 1095 N ALA A 144 39.424 -15.684 21.265 1.00 13.46 N\nATOM 1096 CA ALA A 144 40.096 -14.426 21.537 1.00 5.00 C\nATOM 1097 C ALA A 144 41.583 -14.457 21.267 1.00 14.65 C\nATOM 1098 O ALA A 144 42.147 -13.534 20.631 1.00 8.91 O\nATOM 1099 CB ALA A 144 39.802 -14.023 23.028 1.00 5.00 C\nATOM 1100 N ILE A 145 42.239 -15.480 21.762 1.00 5.00 N\nATOM 1101 CA ILE A 145 43.642 -15.767 21.616 1.00 11.62 C\nATOM 1102 C ILE A 145 44.021 -16.052 20.173 1.00 5.00 C\nATOM 1103 O ILE A 145 45.073 -15.597 19.736 1.00 13.20 O\nATOM 1104 CB ILE A 145 44.063 -16.998 22.525 1.00 5.00 C\nATOM 1105 CG1 ILE A 145 43.860 -16.567 24.011 1.00 5.00 C\nATOM 1106 CG2 ILE A 145 45.459 -17.513 22.223 1.00 5.00 C\nATOM 1107 CD1 ILE A 145 43.697 -17.817 24.977 1.00 5.00 C\nATOM 1108 N LYS A 146 43.175 -16.794 19.488 1.00 10.95 N\nATOM 1109 CA LYS A 146 43.459 -17.146 18.051 1.00 15.39 C\nATOM 1110 C LYS A 146 43.450 -15.872 17.236 1.00 5.00 C\nATOM 1111 O LYS A 146 44.340 -15.591 16.408 1.00 14.42 O\nATOM 1112 CB LYS A 146 42.490 -18.155 17.532 1.00 10.62 C\nATOM 1113 CG LYS A 146 42.504 -18.645 16.100 1.00 5.00 C\nATOM 1114 CD LYS A 146 43.765 -19.234 15.591 1.00 5.00 C\nATOM 1115 CE LYS A 146 43.801 -19.614 14.139 1.00 5.00 C\nATOM 1116 NZ LYS A 146 43.671 -18.616 13.126 1.00 15.17 N\nATOM 1117 N GLU A 147 42.436 -15.060 17.493 1.00 5.00 N\nATOM 1118 CA GLU A 147 42.276 -13.747 16.807 1.00 12.22 C\nATOM 1119 C GLU A 147 43.454 -12.787 17.028 1.00 10.15 C\nATOM 1120 O GLU A 147 43.890 -12.134 16.066 1.00 9.10 O\nATOM 1121 CB GLU A 147 40.990 -13.038 17.225 1.00 5.00 C\nATOM 1122 CG GLU A 147 41.026 -11.549 16.787 1.00 52.54 C\nATOM 1123 CD GLU A 147 39.744 -10.785 16.962 1.00 12.11 C\nATOM 1124 OE1 GLU A 147 38.893 -11.179 16.155 1.00 61.11 O\nATOM 1125 OE2 GLU A 147 39.598 -9.868 17.806 1.00 44.80 O\nATOM 1126 N LEU A 148 43.967 -12.704 18.246 1.00 17.78 N\nATOM 1127 CA LEU A 148 45.128 -11.823 18.527 1.00 5.00 C\nATOM 1128 C LEU A 148 46.375 -12.449 17.891 1.00 5.00 C\nATOM 1129 O LEU A 148 47.260 -11.671 17.456 1.00 9.19 O\nATOM 1130 CB LEU A 148 45.144 -11.611 20.002 1.00 6.80 C\nATOM 1131 CG LEU A 148 44.039 -10.752 20.582 1.00 22.99 C\nATOM 1132 CD1 LEU A 148 43.949 -10.932 22.088 1.00 5.00 C\nATOM 1133 CD2 LEU A 148 44.331 -9.283 20.231 1.00 5.00 C\nATOM 1134 N GLY A 149 46.423 -13.752 17.800 1.00 6.74 N\nATOM 1135 CA GLY A 149 47.614 -14.406 17.125 1.00 5.00 C\nATOM 1136 C GLY A 149 47.562 -13.987 15.662 1.00 5.00 C\nATOM 1137 O GLY A 149 48.555 -13.560 15.095 1.00 12.42 O\nATOM 1138 N ASP A 150 46.377 -14.105 15.037 1.00 5.00 N\nATOM 1139 CA ASP A 150 46.219 -13.712 13.630 1.00 5.00 C\nATOM 1140 C ASP A 150 46.738 -12.293 13.432 1.00 12.38 C\nATOM 1141 O ASP A 150 47.543 -12.000 12.526 1.00 17.35 O\nATOM 1142 CB ASP A 150 44.759 -13.877 13.162 1.00 5.00 C\nATOM 1143 CG ASP A 150 44.351 -15.325 13.100 1.00 5.00 C\nATOM 1144 OD1 ASP A 150 45.105 -16.347 13.172 1.00 5.00 O\nATOM 1145 OD2 ASP A 150 43.113 -15.513 12.989 1.00 9.09 O\nATOM 1146 N HIS A 151 46.253 -11.398 14.294 1.00 7.10 N\nATOM 1147 CA HIS A 151 46.641 -9.971 14.183 1.00 5.00 C\nATOM 1148 C HIS A 151 48.133 -9.810 14.300 1.00 10.69 C\nATOM 1149 O HIS A 151 48.692 -9.082 13.446 1.00 15.02 O\nATOM 1150 CB HIS A 151 45.909 -9.075 15.215 1.00 5.00 C\nATOM 1151 CG HIS A 151 44.429 -8.963 14.974 1.00 10.30 C\nATOM 1152 ND1 HIS A 151 43.762 -9.314 13.849 1.00 11.35 N\nATOM 1153 CD2 HIS A 151 43.454 -8.490 15.837 1.00 5.00 C\nATOM 1154 CE1 HIS A 151 42.459 -9.083 13.988 1.00 5.00 C\nATOM 1155 NE2 HIS A 151 42.260 -8.553 15.205 1.00 8.43 N\nATOM 1156 N VAL A 152 48.768 -10.403 15.282 1.00 11.23 N\nATOM 1157 CA VAL A 152 50.228 -10.249 15.480 1.00 5.00 C\nATOM 1158 C VAL A 152 50.975 -10.761 14.272 1.00 10.86 C\nATOM 1159 O VAL A 152 51.986 -10.122 13.805 1.00 10.30 O\nATOM 1160 CB VAL A 152 50.625 -10.914 16.815 1.00 8.04 C\nATOM 1161 CG1 VAL A 152 52.128 -11.027 17.020 1.00 22.59 C\nATOM 1162 CG2 VAL A 152 50.017 -10.203 18.009 1.00 5.00 C\nATOM 1163 N THR A 153 50.518 -11.883 13.743 1.00 5.00 N\nATOM 1164 CA THR A 153 51.207 -12.433 12.545 1.00 5.00 C\nATOM 1165 C THR A 153 51.171 -11.455 11.396 1.00 13.10 C\nATOM 1166 O THR A 153 52.215 -11.127 10.781 1.00 11.62 O\nATOM 1167 CB THR A 153 50.585 -13.823 12.206 1.00 5.00 C\nATOM 1168 OG1 THR A 153 50.977 -14.646 13.331 1.00 6.77 O\nATOM 1169 CG2 THR A 153 51.068 -14.326 10.870 1.00 9.12 C\nATOM 1170 N ASN A 154 49.996 -10.970 11.076 1.00 5.00 N\nATOM 1171 CA ASN A 154 49.834 -9.992 9.958 1.00 5.00 C\nATOM 1172 C ASN A 154 50.675 -8.757 10.103 1.00 5.00 C\nATOM 1173 O ASN A 154 51.332 -8.349 9.158 1.00 15.88 O\nATOM 1174 CB ASN A 154 48.322 -9.644 9.838 1.00 8.57 C\nATOM 1175 CG ASN A 154 47.607 -10.688 9.026 1.00 5.00 C\nATOM 1176 OD1 ASN A 154 47.731 -10.709 7.794 1.00 17.45 O\nATOM 1177 ND2 ASN A 154 46.877 -11.592 9.609 1.00 8.08 N\nATOM 1178 N LEU A 155 50.671 -8.129 11.274 1.00 6.39 N\nATOM 1179 CA LEU A 155 51.436 -6.882 11.578 1.00 5.00 C\nATOM 1180 C LEU A 155 52.917 -7.100 11.330 1.00 5.00 C\nATOM 1181 O LEU A 155 53.683 -6.312 10.718 1.00 6.76 O\nATOM 1182 CB LEU A 155 51.025 -6.501 12.988 1.00 5.00 C\nATOM 1183 CG LEU A 155 50.302 -5.233 13.400 1.00 18.27 C\nATOM 1184 CD1 LEU A 155 49.597 -4.486 12.289 1.00 18.48 C\nATOM 1185 CD2 LEU A 155 49.223 -5.617 14.425 1.00 5.00 C\nATOM 1186 N ARG A 156 53.380 -8.215 11.832 1.00 6.10 N\nATOM 1187 CA ARG A 156 54.751 -8.679 11.728 1.00 8.22 C\nATOM 1188 C ARG A 156 55.118 -8.933 10.282 1.00 24.31 C\nATOM 1189 O ARG A 156 56.145 -8.381 9.819 1.00 13.00 O\nATOM 1190 CB ARG A 156 54.925 -9.974 12.472 1.00 6.84 C\nATOM 1191 CG ARG A 156 55.588 -9.799 13.821 1.00 17.37 C\nATOM 1192 CD ARG A 156 55.410 -11.051 14.620 1.00 20.05 C\nATOM 1193 NE ARG A 156 55.700 -10.935 16.060 1.00 30.00 N\nATOM 1194 CZ ARG A 156 55.524 -11.951 16.941 1.00 30.00 C\nATOM 1195 NH1 ARG A 156 55.061 -13.159 16.547 1.00 30.00 N\nATOM 1196 NH2 ARG A 156 55.783 -11.867 18.256 1.00 30.00 N\nATOM 1197 N LYS A 157 54.322 -9.706 9.563 1.00 13.83 N\nATOM 1198 CA LYS A 157 54.673 -9.961 8.131 1.00 8.40 C\nATOM 1199 C LYS A 157 54.615 -8.690 7.320 1.00 6.74 C\nATOM 1200 O LYS A 157 55.428 -8.653 6.363 1.00 19.60 O\nATOM 1201 CB LYS A 157 53.809 -11.060 7.501 1.00 5.20 C\nATOM 1202 N MET A 158 53.798 -7.718 7.622 1.00 17.54 N\nATOM 1203 CA MET A 158 53.709 -6.448 6.873 1.00 11.36 C\nATOM 1204 C MET A 158 54.949 -5.568 7.093 1.00 9.45 C\nATOM 1205 O MET A 158 55.163 -4.652 6.312 1.00 34.63 O\nATOM 1206 CB MET A 158 52.477 -5.595 7.213 1.00 5.00 C\nATOM 1207 CG MET A 158 51.247 -6.268 6.663 1.00 18.20 C\nATOM 1208 SD MET A 158 49.761 -5.573 7.466 1.00 16.91 S\nATOM 1209 CE MET A 158 49.626 -4.013 6.553 1.00 16.02 C\nATOM 1210 N GLY A 159 55.698 -5.872 8.145 1.00 15.56 N\nATOM 1211 CA GLY A 159 56.894 -5.151 8.502 1.00 5.00 C\nATOM 1212 C GLY A 159 56.766 -4.198 9.679 1.00 15.93 C\nATOM 1213 O GLY A 159 57.565 -3.242 9.821 1.00 19.48 O\nATOM 1214 N ALA A 160 55.774 -4.433 10.529 1.00 15.75 N\nATOM 1215 CA ALA A 160 55.643 -3.496 11.653 1.00 21.14 C\nATOM 1216 C ALA A 160 56.628 -3.904 12.724 1.00 10.88 C\nATOM 1217 O ALA A 160 57.096 -5.058 12.734 1.00 26.75 O\nATOM 1218 CB ALA A 160 54.231 -3.557 12.210 1.00 5.88 C\nATOM 1219 N PRO A 161 57.008 -3.038 13.684 1.00 28.96 N\nATOM 1220 CA PRO A 161 56.522 -1.670 13.866 1.00 18.92 C\nATOM 1221 C PRO A 161 57.388 -0.642 13.171 1.00 5.74 C\nATOM 1222 O PRO A 161 57.011 0.624 13.212 1.00 47.26 O\nATOM 1223 CB PRO A 161 56.638 -1.483 15.364 1.00 47.65 C\nATOM 1224 CG PRO A 161 57.664 -2.485 15.830 1.00 33.48 C\nATOM 1225 CD PRO A 161 57.984 -3.366 14.667 1.00 26.92 C\nATOM 1226 N GLU A 170 58.507 -1.147 12.584 1.00 24.19 N\nATOM 1227 CA GLU A 170 59.443 -0.253 11.883 1.00 38.51 C\nATOM 1228 C GLU A 170 58.751 0.382 10.714 1.00 38.16 C\nATOM 1229 O GLU A 170 59.067 1.573 10.392 1.00 31.00 O\nATOM 1230 CB GLU A 170 60.722 -0.903 11.309 1.00 21.98 C\nATOM 1231 N SER A 171 57.756 -0.265 10.182 1.00 25.69 N\nATOM 1232 CA SER A 171 57.000 0.392 9.108 1.00 20.93 C\nATOM 1233 C SER A 171 55.678 0.981 9.608 1.00 20.07 C\nATOM 1234 O SER A 171 54.750 0.326 10.049 1.00 19.68 O\nATOM 1235 CB SER A 171 56.822 -0.610 7.973 1.00 22.37 C\nATOM 1236 OG SER A 171 56.110 -0.027 6.879 1.00 25.69 O\nATOM 1237 N GLY A 172 55.627 2.319 9.494 1.00 21.15 N\nATOM 1238 CA GLY A 172 54.517 3.180 9.842 1.00 26.12 C\nATOM 1239 C GLY A 172 53.347 3.028 8.854 1.00 11.67 C\nATOM 1240 O GLY A 172 52.170 3.155 9.243 1.00 24.70 O\nATOM 1241 N LEU A 173 53.700 2.774 7.598 1.00 5.00 N\nATOM 1242 CA LEU A 173 52.736 2.531 6.547 1.00 7.20 C\nATOM 1243 C LEU A 173 51.976 1.227 6.827 1.00 5.00 C\nATOM 1244 O LEU A 173 50.757 1.067 6.590 1.00 14.50 O\nATOM 1245 CB LEU A 173 53.533 2.554 5.237 1.00 8.84 C\nATOM 1246 CG LEU A 173 52.666 2.338 3.993 1.00 23.51 C\nATOM 1247 CD1 LEU A 173 52.031 3.655 3.599 1.00 17.73 C\nATOM 1248 CD2 LEU A 173 53.530 1.809 2.876 1.00 5.00 C\nATOM 1249 N ALA A 174 52.731 0.277 7.394 1.00 5.00 N\nATOM 1250 CA ALA A 174 52.182 -1.041 7.742 1.00 10.36 C\nATOM 1251 C ALA A 174 51.102 -0.857 8.814 1.00 15.96 C\nATOM 1252 O ALA A 174 49.993 -1.398 8.560 1.00 15.17 O\nATOM 1253 CB ALA A 174 53.263 -2.039 8.170 1.00 5.00 C\nATOM 1254 N GLU A 175 51.364 -0.142 9.881 1.00 11.36 N\nATOM 1255 CA GLU A 175 50.275 -0.004 10.939 1.00 20.00 C\nATOM 1256 C GLU A 175 49.096 0.807 10.465 1.00 9.02 C\nATOM 1257 O GLU A 175 47.913 0.528 10.884 1.00 5.00 O\nATOM 1258 CB GLU A 175 50.862 0.534 12.240 1.00 5.00 C\nATOM 1259 CG GLU A 175 52.102 -0.205 12.772 1.00 17.54 C\nATOM 1260 CD GLU A 175 52.349 -0.245 14.238 1.00 46.81 C\nATOM 1261 OE1 GLU A 175 52.197 0.839 14.831 1.00 31.71 O\nATOM 1262 OE2 GLU A 175 52.700 -1.291 14.825 1.00 24.39 O\nATOM 1263 N TYR A 176 49.298 1.777 9.608 1.00 5.00 N\nATOM 1264 CA TYR A 176 48.332 2.629 8.985 1.00 5.00 C\nATOM 1265 C TYR A 176 47.383 1.792 8.103 1.00 10.02 C\nATOM 1266 O TYR A 176 46.177 1.917 8.233 1.00 9.94 O\nATOM 1267 CB TYR A 176 48.972 3.755 8.117 1.00 7.77 C\nATOM 1268 CG TYR A 176 47.931 4.574 7.381 1.00 10.24 C\nATOM 1269 CD1 TYR A 176 47.502 4.170 6.117 1.00 19.54 C\nATOM 1270 CD2 TYR A 176 47.400 5.753 7.907 1.00 5.00 C\nATOM 1271 CE1 TYR A 176 46.560 4.892 5.402 1.00 5.00 C\nATOM 1272 CE2 TYR A 176 46.465 6.500 7.201 1.00 6.23 C\nATOM 1273 CZ TYR A 176 46.031 6.057 5.951 1.00 12.75 C\nATOM 1274 OH TYR A 176 45.078 6.778 5.272 1.00 5.00 O\nATOM 1275 N LEU A 177 47.947 0.957 7.254 1.00 7.25 N\nATOM 1276 CA LEU A 177 47.157 0.074 6.368 1.00 6.73 C\nATOM 1277 C LEU A 177 46.350 -0.985 7.103 1.00 5.00 C\nATOM 1278 O LEU A 177 45.179 -1.256 6.753 1.00 6.05 O\nATOM 1279 CB LEU A 177 48.204 -0.463 5.372 1.00 7.84 C\nATOM 1280 CG LEU A 177 48.597 0.433 4.215 1.00 7.54 C\nATOM 1281 CD1 LEU A 177 49.488 -0.240 3.212 1.00 5.00 C\nATOM 1282 CD2 LEU A 177 47.302 0.849 3.477 1.00 5.00 C\nATOM 1283 N PHE A 178 46.825 -1.634 8.112 1.00 5.00 N\nATOM 1284 CA PHE A 178 46.261 -2.631 8.973 1.00 5.00 C\nATOM 1285 C PHE A 178 45.051 -2.030 9.733 1.00 5.00 C\nATOM 1286 O PHE A 178 44.030 -2.653 9.910 1.00 5.00 O\nATOM 1287 CB PHE A 178 47.244 -3.182 10.028 1.00 5.00 C\nATOM 1288 CG PHE A 178 46.705 -4.297 10.857 1.00 8.27 C\nATOM 1289 CD1 PHE A 178 46.691 -5.611 10.360 1.00 5.00 C\nATOM 1290 CD2 PHE A 178 46.231 -4.068 12.146 1.00 13.25 C\nATOM 1291 CE1 PHE A 178 46.197 -6.665 11.075 1.00 5.00 C\nATOM 1292 CE2 PHE A 178 45.731 -5.133 12.925 1.00 9.36 C\nATOM 1293 CZ PHE A 178 45.713 -6.427 12.366 1.00 9.27 C\nATOM 1294 N ASP A 179 45.243 -0.810 10.172 1.00 5.00 N\nATOM 1295 CA ASP A 179 44.202 -0.037 10.890 1.00 5.00 C\nATOM 1296 C ASP A 179 43.005 0.193 9.955 1.00 9.98 C\nATOM 1297 O ASP A 179 41.825 0.112 10.334 1.00 14.89 O\nATOM 1298 CB ASP A 179 44.751 1.262 11.428 1.00 5.25 C\nATOM 1299 CG ASP A 179 43.742 2.239 11.992 1.00 5.13 C\nATOM 1300 OD1 ASP A 179 43.220 2.974 11.156 1.00 14.84 O\nATOM 1301 OD2 ASP A 179 43.439 2.332 13.204 1.00 16.16 O\nATOM 1302 N LYS A 180 43.323 0.475 8.702 1.00 16.39 N\nATOM 1303 CA LYS A 180 42.352 0.730 7.680 1.00 5.00 C\nATOM 1304 C LYS A 180 41.701 -0.560 7.182 1.00 9.01 C\nATOM 1305 O LYS A 180 40.478 -0.710 7.265 1.00 9.60 O\nATOM 1306 CB LYS A 180 42.933 1.414 6.426 1.00 7.32 C\nATOM 1307 CG LYS A 180 43.443 2.819 6.649 1.00 43.87 C\nATOM 1308 CD LYS A 180 42.392 3.813 7.108 1.00 25.37 C\nATOM 1309 CE LYS A 180 42.995 5.159 7.506 1.00 32.71 C\nATOM 1310 NZ LYS A 180 41.856 6.159 7.737 1.00 35.23 N\nATOM 1311 N HIS A 181 42.529 -1.432 6.669 1.00 5.34 N\nATOM 1312 CA HIS A 181 41.965 -2.682 6.029 1.00 6.21 C\nATOM 1313 C HIS A 181 41.601 -3.766 6.966 1.00 11.45 C\nATOM 1314 O HIS A 181 40.577 -4.509 6.596 1.00 7.59 O\nATOM 1315 CB HIS A 181 42.961 -3.155 4.911 1.00 5.00 C\nATOM 1316 CG HIS A 181 43.136 -2.104 3.827 1.00 20.63 C\nATOM 1317 ND1 HIS A 181 44.309 -1.417 3.537 1.00 17.94 N\nATOM 1318 CD2 HIS A 181 42.268 -1.659 2.930 1.00 11.34 C\nATOM 1319 CE1 HIS A 181 44.100 -0.597 2.538 1.00 47.81 C\nATOM 1320 NE2 HIS A 181 42.877 -0.713 2.131 1.00 62.95 N\nATOM 1321 N THR A 182 42.213 -3.966 8.101 1.00 15.34 N\nATOM 1322 CA THR A 182 41.734 -5.081 8.958 1.00 5.00 C\nATOM 1323 C THR A 182 40.807 -4.646 10.085 1.00 7.72 C\nATOM 1324 O THR A 182 39.745 -5.262 10.349 1.00 15.10 O\nATOM 1325 CB THR A 182 42.957 -5.907 9.517 1.00 5.00 C\nATOM 1326 OG1 THR A 182 43.631 -6.455 8.355 1.00 17.70 O\nATOM 1327 CG2 THR A 182 42.466 -6.934 10.551 1.00 5.00 C\nATOM 1328 N LEU A 183 41.244 -3.632 10.758 1.00 5.06 N\nATOM 1329 CA LEU A 183 40.460 -3.167 11.976 1.00 5.00 C\nATOM 1330 C LEU A 183 39.349 -2.283 11.541 1.00 15.63 C\nATOM 1331 O LEU A 183 38.499 -1.913 12.383 1.00 25.86 O\nATOM 1332 CB LEU A 183 41.621 -2.662 12.855 1.00 5.00 C\nATOM 1333 CG LEU A 183 41.977 -3.370 14.135 1.00 9.29 C\nATOM 1334 CD1 LEU A 183 41.935 -4.909 14.004 1.00 5.00 C\nATOM 1335 CD2 LEU A 183 43.372 -2.954 14.553 1.00 5.00 C\nATOM 1336 N GLY A 184 39.273 -1.890 10.287 1.00 35.79 N\nATOM 1337 CA GLY A 184 38.240 -0.977 9.790 1.00 18.54 C\nATOM 1338 C GLY A 184 36.986 -1.653 9.277 1.00 41.21 C\nEND\n" } ], "options": [ { "label": "A", "value": "0.001", "unit": "" }, { "label": "B", "value": "0.453", "unit": "" }, { "label": "C", "value": "0.500", "unit": "" }, { "label": "D", "value": "0.547", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1FHA-DS-6-9", "family": "disulfide_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 8 residues involved, from chain A of PDB entry 1FHA (human H-chain ferritin, X-ray), copied unchanged (angstrom). To engineer a new disulfide bond, both residues of one pair will be mutated to cysteine. Use these screening windows: Cα–Cα distance between 4.4 and 6.8 Å and Cβ–Cβ distance between 3.45 and 4.50 Å (both inclusive). Exactly one of the four candidate pairs meets both windows. Which pair should you mutate?", "scope": "ATOM 片段逐行照抄；筛选窗口为题干给出的几何标准；不评估二面角与稳定性。", "inputs": [ { "name": "1FHA-9-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 4 N SER A 6 23.011 -18.388 53.280 1.00 39.24 N\nATOM 5 CA SER A 6 21.857 -18.181 52.370 1.00 30.45 C\nATOM 6 C SER A 6 20.963 -19.416 52.281 1.00 20.25 C\nATOM 7 O SER A 6 21.366 -20.593 52.261 1.00 22.76 O\nATOM 8 CB SER A 6 22.391 -17.687 51.015 1.00 14.89 C\nATOM 9 OG SER A 6 21.492 -17.869 49.924 1.00 20.30 O\nATOM 26 N ARG A 9 21.792 -21.367 49.092 1.00 13.22 N\nATOM 27 CA ARG A 9 23.092 -22.019 48.961 1.00 7.97 C\nATOM 28 C ARG A 9 23.025 -23.528 49.004 1.00 7.57 C\nATOM 29 O ARG A 9 22.461 -24.100 49.928 1.00 15.71 O\nATOM 30 CB ARG A 9 24.059 -21.514 50.067 1.00 8.39 C\nATOM 31 CG ARG A 9 25.511 -21.755 49.558 1.00 7.34 C\nATOM 32 CD ARG A 9 26.430 -21.287 50.667 1.00 7.64 C\nATOM 33 NE ARG A 9 27.811 -21.690 50.430 1.00 15.29 N\nATOM 34 CZ ARG A 9 28.848 -20.858 50.439 1.00 15.00 C\nATOM 35 NH1 ARG A 9 28.711 -19.601 50.836 1.00 5.43 N\nATOM 36 NH2 ARG A 9 30.064 -21.264 50.079 1.00 7.54 N\nATOM 66 N HIS A 13 30.951 -24.538 47.470 1.00 7.74 N\nATOM 67 CA HIS A 13 32.112 -24.521 48.403 1.00 7.47 C\nATOM 68 C HIS A 13 32.712 -23.162 48.565 1.00 10.57 C\nATOM 69 O HIS A 13 32.766 -22.303 47.660 1.00 10.53 O\nATOM 70 CB HIS A 13 33.083 -25.610 47.877 1.00 5.00 C\nATOM 71 CG HIS A 13 34.115 -25.945 48.890 1.00 24.98 C\nATOM 72 ND1 HIS A 13 34.150 -27.126 49.569 1.00 32.42 N\nATOM 73 CD2 HIS A 13 35.178 -25.225 49.316 1.00 21.89 C\nATOM 74 CE1 HIS A 13 35.189 -27.116 50.382 1.00 12.24 C\nATOM 75 NE2 HIS A 13 35.839 -25.990 50.247 1.00 23.44 N\nATOM 177 N LEU A 28 38.036 -7.209 35.786 1.00 5.00 N\nATOM 178 CA LEU A 28 37.916 -5.787 36.009 1.00 5.00 C\nATOM 179 C LEU A 28 39.222 -5.089 35.635 1.00 9.76 C\nATOM 180 O LEU A 28 39.259 -4.046 35.016 1.00 6.48 O\nATOM 181 CB LEU A 28 37.480 -5.507 37.497 1.00 5.00 C\nATOM 182 CG LEU A 28 35.970 -5.722 37.783 1.00 5.00 C\nATOM 183 CD1 LEU A 28 35.618 -5.367 39.233 1.00 5.00 C\nATOM 184 CD2 LEU A 28 35.161 -4.909 36.770 1.00 5.00 C\nATOM 202 N SER A 31 39.791 -5.081 31.926 1.00 5.56 N\nATOM 203 CA SER A 31 38.975 -3.995 31.346 1.00 5.00 C\nATOM 204 C SER A 31 39.737 -2.694 31.383 1.00 5.00 C\nATOM 205 O SER A 31 39.723 -1.843 30.452 1.00 9.65 O\nATOM 206 CB SER A 31 37.705 -3.900 32.142 1.00 5.00 C\nATOM 207 OG SER A 31 36.827 -2.947 31.696 1.00 11.41 O\nATOM 349 N LEU A 48 45.701 6.320 15.563 1.00 5.00 N\nATOM 350 CA LEU A 48 45.254 5.118 14.891 1.00 5.00 C\nATOM 351 C LEU A 48 43.868 4.821 15.493 1.00 5.00 C\nATOM 352 O LEU A 48 43.736 4.043 16.432 1.00 16.22 O\nATOM 353 CB LEU A 48 46.247 3.967 15.051 1.00 5.00 C\nATOM 354 CG LEU A 48 47.614 4.320 14.433 1.00 23.26 C\nATOM 355 CD1 LEU A 48 48.692 3.323 14.810 1.00 5.00 C\nATOM 356 CD2 LEU A 48 47.458 4.305 12.936 1.00 5.00 C\nATOM 928 N LYS A 124 35.762 -30.194 43.770 1.00 13.89 N\nATOM 929 CA LYS A 124 34.727 -29.928 44.726 1.00 5.00 C\nATOM 930 C LYS A 124 33.411 -30.554 44.257 1.00 15.49 C\nATOM 931 O LYS A 124 32.418 -30.377 44.946 1.00 17.99 O\nATOM 932 CB LYS A 124 34.436 -28.452 44.904 1.00 22.99 C\nATOM 933 CG LYS A 124 35.461 -27.654 45.686 1.00 5.41 C\nATOM 934 CD LYS A 124 36.369 -28.638 46.408 1.00 11.66 C\nATOM 935 CE LYS A 124 37.338 -27.945 47.352 1.00 25.88 C\nATOM 936 NZ LYS A 124 38.015 -28.989 48.165 1.00 36.60 N\nATOM 1263 N TYR A 176 49.298 1.777 9.608 1.00 5.00 N\nATOM 1264 CA TYR A 176 48.332 2.629 8.985 1.00 5.00 C\nATOM 1265 C TYR A 176 47.383 1.792 8.103 1.00 10.02 C\nATOM 1266 O TYR A 176 46.177 1.917 8.233 1.00 9.94 O\nATOM 1267 CB TYR A 176 48.972 3.755 8.117 1.00 7.77 C\nATOM 1268 CG TYR A 176 47.931 4.574 7.381 1.00 10.24 C\nATOM 1269 CD1 TYR A 176 47.502 4.170 6.117 1.00 19.54 C\nATOM 1270 CD2 TYR A 176 47.400 5.753 7.907 1.00 5.00 C\nATOM 1271 CE1 TYR A 176 46.560 4.892 5.402 1.00 5.00 C\nATOM 1272 CE2 TYR A 176 46.465 6.500 7.201 1.00 6.23 C\nATOM 1273 CZ TYR A 176 46.031 6.057 5.951 1.00 12.75 C\nATOM 1274 OH TYR A 176 45.078 6.778 5.272 1.00 5.00 O\nEND\n" } ], "options": [ { "label": "A", "value": "Leu28–Ser31" }, { "label": "B", "value": "Leu48–Tyr176" }, { "label": "C", "value": "His13–Lys124" }, { "label": "D", "value": "Ser6–Arg9" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1FHA-FD-25-5-42", "family": "fret_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 8 residues involved, from chain A of PDB entry 1FHA (human H-chain ferritin, X-ray), copied unchanged (angstrom). You will attach a donor and an acceptor dye to one of the four candidate pairs; treat each dye as a point at the CA atom of its residue, with Förster radius R0 = 4.0 nm and the standard point-dipole Förster law. You want a steady-state FRET efficiency as close as possible to 0.25. Which pair should you label?", "scope": "ATOM 片段逐行照抄；点偶极、R0 为题设模型参数（取向因子含于 R0）。", "inputs": [ { "name": "1FHA-42-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 CA THR A 5 24.188 -18.763 55.368 1.00 46.05 C\nATOM 2 C THR A 5 22.902 -18.593 54.571 1.00100.00 C\nATOM 3 O THR A 5 21.802 -18.672 55.141 1.00 31.36 O\nATOM 302 N ASP A 42 44.444 7.235 20.593 1.00 5.00 N\nATOM 303 CA ASP A 42 43.684 8.456 20.381 1.00 13.04 C\nATOM 304 C ASP A 42 44.565 9.702 20.572 1.00 8.07 C\nATOM 305 O ASP A 42 44.069 10.811 20.304 1.00 8.63 O\nATOM 306 CB ASP A 42 42.441 8.421 21.286 1.00 10.13 C\nATOM 307 CG ASP A 42 41.636 9.693 21.313 1.00 13.08 C\nATOM 308 OD1 ASP A 42 40.967 9.924 20.295 1.00 8.20 O\nATOM 309 OD2 ASP A 42 41.626 10.431 22.328 1.00 13.78 O\nATOM 321 N ASP A 44 47.307 12.462 19.689 1.00 33.17 N\nATOM 322 CA ASP A 44 47.641 13.173 18.455 1.00 5.00 C\nATOM 323 C ASP A 44 49.009 12.713 17.952 1.00 17.33 C\nATOM 324 O ASP A 44 49.239 12.902 16.745 1.00 10.36 O\nATOM 325 CB ASP A 44 47.565 14.689 18.666 1.00 5.32 C\nATOM 326 CG ASP A 44 48.789 15.263 19.350 1.00 13.74 C\nATOM 327 OD1 ASP A 44 49.773 15.620 18.635 1.00 8.40 O\nATOM 328 OD2 ASP A 44 48.789 15.375 20.587 1.00 31.79 O\nATOM 362 N ASN A 50 41.237 3.173 14.603 1.00 19.99 N\nATOM 363 CA ASN A 50 40.525 1.847 14.608 1.00 5.00 C\nATOM 364 C ASN A 50 41.182 0.951 15.662 1.00 6.45 C\nATOM 365 O ASN A 50 40.484 0.089 16.215 1.00 10.75 O\nATOM 366 CB ASN A 50 40.477 1.329 13.197 1.00 5.00 C\nATOM 367 CG ASN A 50 39.472 2.089 12.328 1.00 5.00 C\nATOM 368 OD1 ASN A 50 39.728 2.445 11.179 1.00 25.85 O\nATOM 369 ND2 ASN A 50 38.303 2.351 12.826 1.00 10.34 N\nATOM 502 N GLU A 67 30.650 -8.706 35.424 1.00 5.00 N\nATOM 503 CA GLU A 67 29.312 -8.486 35.926 1.00 5.00 C\nATOM 504 C GLU A 67 28.515 -9.792 35.903 1.00 5.00 C\nATOM 505 O GLU A 67 27.648 -10.000 36.735 1.00 17.90 O\nATOM 506 CB GLU A 67 28.617 -7.437 35.078 1.00 5.00 C\nATOM 507 CG GLU A 67 28.999 -5.995 35.452 1.00 5.00 C\nATOM 508 CD GLU A 67 28.085 -5.002 34.698 1.00 6.57 C\nATOM 509 OE1 GLU A 67 26.826 -5.252 34.572 1.00 48.00 O\nATOM 510 OE2 GLU A 67 28.581 -3.923 34.195 1.00 21.00 O\nATOM 900 N LEU A 120 39.353 -26.713 40.060 1.00 8.74 N\nATOM 901 CA LEU A 120 38.888 -26.594 41.445 1.00 5.00 C\nATOM 902 C LEU A 120 37.418 -27.022 41.520 1.00 14.23 C\nATOM 903 O LEU A 120 37.097 -27.897 42.363 1.00 34.03 O\nATOM 904 CB LEU A 120 39.197 -25.174 41.898 1.00 13.33 C\nATOM 905 CG LEU A 120 38.448 -24.665 43.113 1.00 31.29 C\nATOM 906 CD1 LEU A 120 38.857 -25.424 44.375 1.00 43.77 C\nATOM 907 CD2 LEU A 120 38.781 -23.211 43.290 1.00 31.35 C\nATOM 920 N ASP A 123 37.165 -30.689 41.405 1.00 8.14 N\nATOM 921 CA ASP A 123 37.617 -31.272 42.676 1.00 5.00 C\nATOM 922 C ASP A 123 36.568 -31.214 43.790 1.00 21.40 C\nATOM 923 O ASP A 123 36.564 -32.092 44.668 1.00 23.57 O\nATOM 924 CB ASP A 123 38.902 -30.579 43.160 1.00 5.00 C\nATOM 925 CG ASP A 123 40.127 -31.192 42.481 1.00 21.52 C\nATOM 926 OD1 ASP A 123 39.896 -32.222 41.815 1.00 38.95 O\nATOM 927 OD2 ASP A 123 41.246 -30.686 42.613 1.00 45.00 O\nATOM 1049 N LEU A 138 35.440 -20.385 28.562 1.00 7.67 N\nATOM 1050 CA LEU A 138 36.538 -21.114 27.850 1.00 31.42 C\nATOM 1051 C LEU A 138 36.495 -21.042 26.339 1.00 5.29 C\nATOM 1052 O LEU A 138 37.616 -20.833 25.715 1.00 7.68 O\nATOM 1053 CB LEU A 138 36.506 -22.542 28.389 1.00 13.73 C\nATOM 1054 CG LEU A 138 37.345 -23.119 29.456 1.00 20.00 C\nATOM 1055 CD1 LEU A 138 37.822 -22.183 30.551 1.00 6.65 C\nATOM 1056 CD2 LEU A 138 36.465 -24.166 30.198 1.00 6.58 C\nEND\n" } ], "options": [ { "label": "A", "value": "Asp44–Glu67" }, { "label": "B", "value": "Thr5–Asp42" }, { "label": "C", "value": "Asn50–Asp123" }, { "label": "D", "value": "Leu120–Leu138" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-12E8-TOR-2-PHI", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 1–3 of chain H from PDB entry 12E8 (2E8 Fab fragment, heavy chain, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Val2, defined by atoms C(1)–N(2)–CA(2)–C(2), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 1–3 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "inputs": [ { "name": "12E8-H2-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1651 N GLU H 1 82.740 67.478 -16.962 1.00 45.84 N\nATOM 1652 CA GLU H 1 82.605 66.612 -15.761 1.00 43.81 C\nATOM 1653 C GLU H 1 83.184 65.225 -16.018 1.00 40.57 C\nATOM 1654 O GLU H 1 83.611 64.921 -17.138 1.00 40.33 O\nATOM 1655 CB GLU H 1 81.127 66.492 -15.352 1.00 45.88 C\nATOM 1656 CG GLU H 1 80.639 67.572 -14.376 1.00 51.13 C\nATOM 1657 CD GLU H 1 81.177 67.391 -12.948 1.00 53.58 C\nATOM 1658 OE1 GLU H 1 80.526 66.680 -12.149 1.00 53.58 O\nATOM 1659 OE2 GLU H 1 82.238 67.975 -12.617 1.00 53.64 O\nATOM 1660 N VAL H 2 83.203 64.400 -14.970 1.00 37.56 N\nATOM 1661 CA VAL H 2 83.683 63.029 -15.058 1.00 35.99 C\nATOM 1662 C VAL H 2 82.746 62.355 -16.048 1.00 33.72 C\nATOM 1663 O VAL H 2 81.520 62.384 -15.864 1.00 33.13 O\nATOM 1664 CB VAL H 2 83.534 62.314 -13.698 1.00 38.94 C\nATOM 1665 CG1 VAL H 2 83.934 60.849 -13.803 1.00 43.62 C\nATOM 1666 CG2 VAL H 2 84.335 63.031 -12.636 1.00 39.62 C\nATOM 1667 N GLN H 3 83.308 61.742 -17.084 1.00 29.15 N\nATOM 1668 CA GLN H 3 82.476 61.076 -18.070 1.00 28.07 C\nATOM 1669 C GLN H 3 83.099 59.845 -18.734 1.00 24.79 C\nATOM 1670 O GLN H 3 84.297 59.812 -19.014 1.00 26.20 O\nATOM 1671 CB GLN H 3 82.042 62.076 -19.141 1.00 30.33 C\nATOM 1672 CG GLN H 3 81.017 61.502 -20.115 1.00 36.87 C\nATOM 1673 CD GLN H 3 80.711 62.421 -21.281 1.00 39.15 C\nATOM 1674 OE1 GLN H 3 81.091 63.588 -21.285 1.00 43.62 O\nATOM 1675 NE2 GLN H 3 80.035 61.882 -22.287 1.00 41.34 N\nEND\n" } ], "options": [ { "label": "A", "value": "-148.4", "unit": "degree" }, { "label": "B", "value": "-61.9", "unit": "degree" }, { "label": "C", "value": "118.1", "unit": "degree" }, { "label": "D", "value": "126.0", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-12E8-SS-3", "family": "secondary_structure", "ability": "inference", "question": "The excerpt contains residues 2–4 of chain H from PDB entry 12E8 (2E8 Fab fragment, heavy chain, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone dihedrals φ and ψ of Gln3 (IUPAC sign convention) and assign the residue to the nearest of these reference backbone conformations, measuring distance in the (φ, ψ) plane with 360° periodicity: right-handed α-helix (φ −57°, ψ −47°), β-strand (φ −120°, ψ +130°), polyproline II (φ −75°, ψ +145°), left-handed α-helix (φ +57°, ψ +47°). Which conformation does Gln3 adopt?", "scope": "只含残基 2–4 的 ATOM 记录；参考构象中心为教科书典型值；条目的 HELIX/SHEET 记录作为审核证据，不给考生。", "inputs": [ { "name": "12E8-H3-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1660 N VAL H 2 83.203 64.400 -14.970 1.00 37.56 N\nATOM 1661 CA VAL H 2 83.683 63.029 -15.058 1.00 35.99 C\nATOM 1662 C VAL H 2 82.746 62.355 -16.048 1.00 33.72 C\nATOM 1663 O VAL H 2 81.520 62.384 -15.864 1.00 33.13 O\nATOM 1664 CB VAL H 2 83.534 62.314 -13.698 1.00 38.94 C\nATOM 1665 CG1 VAL H 2 83.934 60.849 -13.803 1.00 43.62 C\nATOM 1666 CG2 VAL H 2 84.335 63.031 -12.636 1.00 39.62 C\nATOM 1667 N GLN H 3 83.308 61.742 -17.084 1.00 29.15 N\nATOM 1668 CA GLN H 3 82.476 61.076 -18.070 1.00 28.07 C\nATOM 1669 C GLN H 3 83.099 59.845 -18.734 1.00 24.79 C\nATOM 1670 O GLN H 3 84.297 59.812 -19.014 1.00 26.20 O\nATOM 1671 CB GLN H 3 82.042 62.076 -19.141 1.00 30.33 C\nATOM 1672 CG GLN H 3 81.017 61.502 -20.115 1.00 36.87 C\nATOM 1673 CD GLN H 3 80.711 62.421 -21.281 1.00 39.15 C\nATOM 1674 OE1 GLN H 3 81.091 63.588 -21.285 1.00 43.62 O\nATOM 1675 NE2 GLN H 3 80.035 61.882 -22.287 1.00 41.34 N\nATOM 1676 N LEU H 4 82.258 58.844 -18.977 1.00 18.35 N\nATOM 1677 CA LEU H 4 82.634 57.605 -19.642 1.00 16.56 C\nATOM 1678 C LEU H 4 81.865 57.606 -20.952 1.00 15.74 C\nATOM 1679 O LEU H 4 80.642 57.587 -20.954 1.00 16.55 O\nATOM 1680 CB LEU H 4 82.226 56.395 -18.806 1.00 14.11 C\nATOM 1681 CG LEU H 4 83.318 55.560 -18.129 1.00 12.35 C\nATOM 1682 CD1 LEU H 4 84.681 56.232 -18.240 1.00 11.22 C\nATOM 1683 CD2 LEU H 4 82.946 55.325 -16.679 1.00 13.84 C\nEND\n" } ], "options": [ { "label": "A", "value": "right-handed α-helix" }, { "label": "B", "value": "left-handed α-helix" }, { "label": "C", "value": "β-strand" }, { "label": "D", "value": "polyproline II" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-12E8-FRET-1-8", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain H of PDB entry 12E8 (2E8 Fab fragment, heavy chain, X-ray), copied unchanged. Model a FRET donor as a point at atom CA of Glu1 and an acceptor as a point at atom CA of Gly8. Assume a Förster radius R0 = 2.50 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针（R0 为题设值）；不代表真实染料位置、连接臂或取向分布。", "inputs": [ { "name": "12E8-chainH.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1651 N GLU H 1 82.740 67.478 -16.962 1.00 45.84 N\nATOM 1652 CA GLU H 1 82.605 66.612 -15.761 1.00 43.81 C\nATOM 1653 C GLU H 1 83.184 65.225 -16.018 1.00 40.57 C\nATOM 1654 O GLU H 1 83.611 64.921 -17.138 1.00 40.33 O\nATOM 1655 CB GLU H 1 81.127 66.492 -15.352 1.00 45.88 C\nATOM 1656 CG GLU H 1 80.639 67.572 -14.376 1.00 51.13 C\nATOM 1657 CD GLU H 1 81.177 67.391 -12.948 1.00 53.58 C\nATOM 1658 OE1 GLU H 1 80.526 66.680 -12.149 1.00 53.58 O\nATOM 1659 OE2 GLU H 1 82.238 67.975 -12.617 1.00 53.64 O\nATOM 1660 N VAL H 2 83.203 64.400 -14.970 1.00 37.56 N\nATOM 1661 CA VAL H 2 83.683 63.029 -15.058 1.00 35.99 C\nATOM 1662 C VAL H 2 82.746 62.355 -16.048 1.00 33.72 C\nATOM 1663 O VAL H 2 81.520 62.384 -15.864 1.00 33.13 O\nATOM 1664 CB VAL H 2 83.534 62.314 -13.698 1.00 38.94 C\nATOM 1665 CG1 VAL H 2 83.934 60.849 -13.803 1.00 43.62 C\nATOM 1666 CG2 VAL H 2 84.335 63.031 -12.636 1.00 39.62 C\nATOM 1667 N GLN H 3 83.308 61.742 -17.084 1.00 29.15 N\nATOM 1668 CA GLN H 3 82.476 61.076 -18.070 1.00 28.07 C\nATOM 1669 C GLN H 3 83.099 59.845 -18.734 1.00 24.79 C\nATOM 1670 O GLN H 3 84.297 59.812 -19.014 1.00 26.20 O\nATOM 1671 CB GLN H 3 82.042 62.076 -19.141 1.00 30.33 C\nATOM 1672 CG GLN H 3 81.017 61.502 -20.115 1.00 36.87 C\nATOM 1673 CD GLN H 3 80.711 62.421 -21.281 1.00 39.15 C\nATOM 1674 OE1 GLN H 3 81.091 63.588 -21.285 1.00 43.62 O\nATOM 1675 NE2 GLN H 3 80.035 61.882 -22.287 1.00 41.34 N\nATOM 1676 N LEU H 4 82.258 58.844 -18.977 1.00 18.35 N\nATOM 1677 CA LEU H 4 82.634 57.605 -19.642 1.00 16.56 C\nATOM 1678 C LEU H 4 81.865 57.606 -20.952 1.00 15.74 C\nATOM 1679 O LEU H 4 80.642 57.587 -20.954 1.00 16.55 O\nATOM 1680 CB LEU H 4 82.226 56.395 -18.806 1.00 14.11 C\nATOM 1681 CG LEU H 4 83.318 55.560 -18.129 1.00 12.35 C\nATOM 1682 CD1 LEU H 4 84.681 56.232 -18.240 1.00 11.22 C\nATOM 1683 CD2 LEU H 4 82.946 55.325 -16.679 1.00 13.84 C\nATOM 1684 N GLN H 5 82.588 57.651 -22.061 1.00 18.22 N\nATOM 1685 CA GLN H 5 81.998 57.695 -23.393 1.00 18.67 C\nATOM 1686 C GLN H 5 82.226 56.371 -24.123 1.00 15.82 C\nATOM 1687 O GLN H 5 83.362 55.987 -24.372 1.00 13.81 O\nATOM 1688 CB GLN H 5 82.646 58.856 -24.170 1.00 26.16 C\nATOM 1689 CG GLN H 5 82.239 58.995 -25.627 1.00 34.00 C\nATOM 1690 CD GLN H 5 80.878 59.665 -25.798 1.00 35.81 C\nATOM 1691 OE1 GLN H 5 80.728 60.868 -25.581 1.00 35.50 O\nATOM 1692 NE2 GLN H 5 79.893 58.884 -26.213 1.00 40.18 N\nATOM 1693 N GLN H 6 81.141 55.678 -24.471 1.00 13.00 N\nATOM 1694 CA GLN H 6 81.245 54.397 -25.167 1.00 9.69 C\nATOM 1695 C GLN H 6 81.049 54.491 -26.678 1.00 9.47 C\nATOM 1696 O GLN H 6 80.385 55.397 -27.175 1.00 7.16 O\nATOM 1697 CB GLN H 6 80.249 53.393 -24.585 1.00 9.94 C\nATOM 1698 CG GLN H 6 80.397 53.223 -23.105 1.00 8.94 C\nATOM 1699 CD GLN H 6 79.587 52.086 -22.580 1.00 8.65 C\nATOM 1700 OE1 GLN H 6 78.826 52.220 -21.614 1.00 6.15 O\nATOM 1701 NE2 GLN H 6 79.731 50.940 -23.215 1.00 9.30 N\nATOM 1702 N SER H 7 81.583 53.514 -27.400 1.00 9.74 N\nATOM 1703 CA SER H 7 81.487 53.510 -28.853 1.00 10.46 C\nATOM 1704 C SER H 7 80.054 53.260 -29.353 1.00 13.43 C\nATOM 1705 O SER H 7 79.210 52.782 -28.596 1.00 8.84 O\nATOM 1706 CB SER H 7 82.506 52.515 -29.431 1.00 7.97 C\nATOM 1707 OG SER H 7 82.375 51.251 -28.805 1.00 11.22 O\nATOM 1708 N GLY H 8 79.778 53.586 -30.620 1.00 14.68 N\nATOM 1709 CA GLY H 8 78.433 53.419 -31.174 1.00 8.64 C\nATOM 1710 C GLY H 8 77.943 51.984 -31.349 1.00 11.27 C\nATOM 1711 O GLY H 8 78.738 51.032 -31.329 1.00 11.79 O\nATOM 1712 N ALA H 9 76.641 51.837 -31.575 1.00 9.59 N\nATOM 1713 CA ALA H 9 75.993 50.531 -31.758 1.00 8.32 C\nATOM 1714 C ALA H 9 76.550 49.732 -32.920 1.00 10.87 C\nATOM 1715 O ALA H 9 76.859 50.288 -33.968 1.00 15.52 O\nATOM 1716 CB ALA H 9 74.499 50.718 -31.953 1.00 8.49 C\nATOM 1717 N GLU H 10 76.607 48.413 -32.758 1.00 13.50 N\nATOM 1718 CA GLU H 10 77.140 47.530 -33.789 1.00 11.18 C\nATOM 1719 C GLU H 10 76.133 46.452 -34.159 1.00 10.44 C\nATOM 1720 O GLU H 10 75.451 45.911 -33.281 1.00 6.48 O\nATOM 1721 CB GLU H 10 78.382 46.804 -33.251 1.00 18.75 C\nATOM 1722 CG GLU H 10 79.423 47.672 -32.546 1.00 22.69 C\nATOM 1723 CD GLU H 10 80.528 48.123 -33.459 1.00 28.30 C\nATOM 1724 OE1 GLU H 10 80.339 48.082 -34.692 1.00 31.13 O\nATOM 1725 OE2 GLU H 10 81.587 48.538 -32.931 1.00 36.25 O\nATOM 1726 N VAL H 11 76.020 46.175 -35.454 1.00 10.91 N\nATOM 1727 CA VAL H 11 75.177 45.095 -35.946 1.00 13.32 C\nATOM 1728 C VAL H 11 76.220 44.124 -36.504 1.00 15.20 C\nATOM 1729 O VAL H 11 76.903 44.431 -37.474 1.00 16.13 O\nATOM 1730 CB VAL H 11 74.226 45.537 -37.072 1.00 14.96 C\nATOM 1731 CG1 VAL H 11 73.474 44.322 -37.623 1.00 15.19 C\nATOM 1732 CG2 VAL H 11 73.218 46.549 -36.542 1.00 15.65 C\nATOM 1733 N VAL H 12 76.386 42.980 -35.852 1.00 17.89 N\nATOM 1734 CA VAL H 12 77.396 42.011 -36.276 1.00 16.69 C\nATOM 1735 C VAL H 12 76.840 40.631 -36.615 1.00 15.88 C\nATOM 1736 O VAL H 12 75.812 40.210 -36.091 1.00 12.68 O\nATOM 1737 CB VAL H 12 78.463 41.822 -35.186 1.00 17.73 C\nATOM 1738 CG1 VAL H 12 78.955 43.154 -34.688 1.00 17.72 C\nATOM 1739 CG2 VAL H 12 77.888 41.036 -34.045 1.00 23.58 C\nATOM 1740 N ARG H 13 77.594 39.894 -37.423 1.00 15.19 N\nATOM 1741 CA ARG H 13 77.187 38.548 -37.822 1.00 15.88 C\nATOM 1742 C ARG H 13 77.552 37.504 -36.783 1.00 14.07 C\nATOM 1743 O ARG H 13 78.616 37.589 -36.170 1.00 9.90 O\nATOM 1744 CB ARG H 13 77.862 38.174 -39.130 1.00 19.67 C\nATOM 1745 CG ARG H 13 77.476 39.025 -40.325 1.00 27.69 C\nATOM 1746 CD ARG H 13 78.501 38.840 -41.434 1.00 37.26 C\nATOM 1747 NE ARG H 13 78.998 37.465 -41.484 1.00 45.97 N\nATOM 1748 CZ ARG H 13 80.185 37.070 -41.013 1.00 50.74 C\nATOM 1749 NH1 ARG H 13 81.019 37.953 -40.462 1.00 52.66 N\nATOM 1750 NH2 ARG H 13 80.498 35.778 -41.009 1.00 52.44 N\nATOM 1751 N SER H 14 76.671 36.522 -36.590 1.00 11.72 N\nATOM 1752 CA SER H 14 76.907 35.441 -35.652 1.00 11.26 C\nATOM 1753 C SER H 14 78.238 34.743 -35.991 1.00 13.43 C\nATOM 1754 O SER H 14 78.528 34.504 -37.153 1.00 11.83 O\nATOM 1755 CB SER H 14 75.759 34.420 -35.722 1.00 14.33 C\nATOM 1756 OG SER H 14 74.529 35.014 -35.325 1.00 22.73 O\nATOM 1757 N GLY H 15 78.999 34.383 -34.949 1.00 12.48 N\nATOM 1758 CA GLY H 15 80.288 33.729 -35.112 1.00 13.82 C\nATOM 1759 C GLY H 15 81.442 34.702 -35.158 1.00 15.46 C\nATOM 1760 O GLY H 15 82.603 34.324 -34.996 1.00 17.03 O\nATOM 1761 N ALA H 16 81.148 35.961 -35.434 1.00 14.24 N\nATOM 1762 CA ALA H 16 82.202 36.953 -35.491 1.00 14.37 C\nATOM 1763 C ALA H 16 82.579 37.488 -34.113 1.00 14.57 C\nATOM 1764 O ALA H 16 82.155 36.980 -33.068 1.00 16.80 O\nATOM 1765 CB ALA H 16 81.817 38.099 -36.420 1.00 14.15 C\nATOM 1766 N SER H 17 83.368 38.547 -34.129 1.00 12.76 N\nATOM 1767 CA SER H 17 83.830 39.179 -32.910 1.00 15.91 C\nATOM 1768 C SER H 17 83.647 40.675 -33.034 1.00 13.36 C\nATOM 1769 O SER H 17 83.536 41.205 -34.130 1.00 15.50 O\nATOM 1770 CB SER H 17 85.314 38.893 -32.706 1.00 17.64 C\nATOM 1771 OG SER H 17 85.532 37.499 -32.673 1.00 25.56 O\nATOM 1772 N VAL H 18 83.604 41.354 -31.897 1.00 13.00 N\nATOM 1773 CA VAL H 18 83.462 42.790 -31.900 1.00 12.21 C\nATOM 1774 C VAL H 18 84.198 43.355 -30.694 1.00 13.69 C\nATOM 1775 O VAL H 18 84.251 42.734 -29.634 1.00 10.79 O\nATOM 1776 CB VAL H 18 81.966 43.217 -31.885 1.00 14.90 C\nATOM 1777 CG1 VAL H 18 81.329 42.948 -30.517 1.00 11.07 C\nATOM 1778 CG2 VAL H 18 81.837 44.662 -32.305 1.00 13.01 C\nATOM 1779 N LYS H 19 84.799 44.523 -30.867 1.00 14.66 N\nATOM 1780 CA LYS H 19 85.527 45.142 -29.773 1.00 15.22 C\nATOM 1781 C LYS H 19 84.954 46.519 -29.442 1.00 12.59 C\nATOM 1782 O LYS H 19 84.987 47.431 -30.268 1.00 9.90 O\nATOM 1783 CB LYS H 19 87.007 45.240 -30.126 1.00 18.60 C\nATOM 1784 CG LYS H 19 87.859 45.691 -28.960 1.00 25.39 C\nATOM 1785 CD LYS H 19 89.320 45.587 -29.337 1.00 28.37 C\nATOM 1786 CE LYS H 19 90.216 45.969 -28.179 1.00 30.67 C\nATOM 1787 NZ LYS H 19 91.629 46.071 -28.648 1.00 33.89 N\nATOM 1788 N LEU H 20 84.448 46.648 -28.220 1.00 9.38 N\nATOM 1789 CA LEU H 20 83.821 47.878 -27.719 1.00 9.52 C\nATOM 1790 C LEU H 20 84.804 48.752 -26.938 1.00 11.35 C\nATOM 1791 O LEU H 20 85.633 48.251 -26.192 1.00 11.06 O\nATOM 1792 CB LEU H 20 82.674 47.516 -26.758 1.00 9.38 C\nATOM 1793 CG LEU H 20 81.327 47.019 -27.309 1.00 11.68 C\nATOM 1794 CD1 LEU H 20 81.481 46.092 -28.472 1.00 15.56 C\nATOM 1795 CD2 LEU H 20 80.572 46.367 -26.189 1.00 11.16 C\nATOM 1796 N SER H 21 84.643 50.066 -27.036 1.00 10.25 N\nATOM 1797 CA SER H 21 85.521 50.978 -26.323 1.00 11.52 C\nATOM 1798 C SER H 21 84.765 51.836 -25.323 1.00 10.61 C\nATOM 1799 O SER H 21 83.565 52.092 -25.453 1.00 10.48 O\nATOM 1800 CB SER H 21 86.324 51.839 -27.299 1.00 11.12 C\nATOM 1801 OG SER H 21 85.501 52.750 -27.994 1.00 17.90 O\nATOM 1802 N CYS H 22 85.483 52.289 -24.316 1.00 7.35 N\nATOM 1803 CA CYS H 22 84.899 53.111 -23.263 1.00 7.31 C\nATOM 1804 C CYS H 22 85.999 54.092 -22.901 1.00 6.74 C\nATOM 1805 O CYS H 22 87.016 53.705 -22.331 1.00 11.88 O\nATOM 1806 CB CYS H 22 84.578 52.209 -22.074 1.00 6.37 C\nATOM 1807 SG CYS H 22 84.101 52.964 -20.503 1.00 10.10 S\nATOM 1808 N THR H 23 85.810 55.353 -23.256 1.00 6.33 N\nATOM 1809 CA THR H 23 86.803 56.381 -23.006 1.00 6.93 C\nATOM 1810 C THR H 23 86.475 57.334 -21.874 1.00 8.71 C\nATOM 1811 O THR H 23 85.432 57.977 -21.870 1.00 12.09 O\nATOM 1812 CB THR H 23 87.029 57.173 -24.280 1.00 10.11 C\nATOM 1813 OG1 THR H 23 87.244 56.269 -25.374 1.00 13.76 O\nATOM 1814 CG2 THR H 23 88.256 58.072 -24.142 1.00 13.49 C\nATOM 1815 N ALA H 24 87.407 57.474 -20.941 1.00 8.96 N\nATOM 1816 CA ALA H 24 87.238 58.381 -19.819 1.00 6.44 C\nATOM 1817 C ALA H 24 87.755 59.788 -20.073 1.00 11.70 C\nATOM 1818 O ALA H 24 88.820 59.985 -20.667 1.00 9.33 O\nATOM 1819 CB ALA H 24 87.900 57.835 -18.602 1.00 5.91 C\nATOM 1820 N SER H 25 86.973 60.769 -19.629 1.00 14.67 N\nATOM 1821 CA SER H 25 87.370 62.161 -19.736 1.00 17.39 C\nATOM 1822 C SER H 25 87.041 62.818 -18.403 1.00 19.19 C\nATOM 1823 O SER H 25 86.090 62.426 -17.716 1.00 18.86 O\nATOM 1824 CB SER H 25 86.639 62.866 -20.869 1.00 17.85 C\nATOM 1825 OG SER H 25 85.270 63.010 -20.577 1.00 26.91 O\nATOM 1826 N GLY H 26 87.802 63.848 -18.072 1.00 17.27 N\nATOM 1827 CA GLY H 26 87.600 64.551 -16.827 1.00 17.18 C\nATOM 1828 C GLY H 26 88.211 63.831 -15.642 1.00 17.12 C\nATOM 1829 O GLY H 26 88.151 64.333 -14.527 1.00 18.20 O\nATOM 1830 N PHE H 27 88.734 62.628 -15.860 1.00 17.70 N\nATOM 1831 CA PHE H 27 89.356 61.870 -14.781 1.00 18.10 C\nATOM 1832 C PHE H 27 90.248 60.781 -15.376 1.00 18.75 C\nATOM 1833 O PHE H 27 90.289 60.609 -16.597 1.00 18.27 O\nATOM 1834 CB PHE H 27 88.311 61.319 -13.773 1.00 16.32 C\nATOM 1835 CG PHE H 27 87.607 60.048 -14.205 1.00 18.98 C\nATOM 1836 CD1 PHE H 27 86.658 60.066 -15.219 1.00 20.32 C\nATOM 1837 CD2 PHE H 27 87.887 58.830 -13.580 1.00 22.09 C\nATOM 1838 CE1 PHE H 27 85.995 58.888 -15.607 1.00 18.06 C\nATOM 1839 CE2 PHE H 27 87.234 57.658 -13.961 1.00 18.53 C\nATOM 1840 CZ PHE H 27 86.289 57.690 -14.979 1.00 17.14 C\nATOM 1841 N ASN H 28 91.001 60.095 -14.514 1.00 19.85 N\nATOM 1842 CA ASN H 28 91.925 59.043 -14.934 1.00 17.68 C\nATOM 1843 C ASN H 28 91.448 57.701 -14.405 1.00 14.82 C\nATOM 1844 O ASN H 28 91.139 57.574 -13.233 1.00 14.42 O\nATOM 1845 CB ASN H 28 93.328 59.351 -14.405 1.00 19.66 C\nATOM 1846 CG ASN H 28 93.920 60.609 -15.027 1.00 22.17 C\nATOM 1847 OD1 ASN H 28 93.856 60.803 -16.238 1.00 21.08 O\nATOM 1848 ND2 ASN H 28 94.493 61.472 -14.194 1.00 21.24 N\nATOM 1849 N ILE H 29 91.444 56.696 -15.272 1.00 12.85 N\nATOM 1850 CA ILE H 29 90.978 55.360 -14.900 1.00 10.59 C\nATOM 1851 C ILE H 29 91.927 54.532 -14.056 1.00 12.76 C\nATOM 1852 O ILE H 29 91.490 53.584 -13.417 1.00 10.24 O\nATOM 1853 CB ILE H 29 90.577 54.519 -16.132 1.00 8.82 C\nATOM 1854 CG1 ILE H 29 91.806 54.134 -16.964 1.00 8.67 C\nATOM 1855 CG2 ILE H 29 89.634 55.297 -17.009 1.00 3.46 C\nATOM 1856 CD1 ILE H 29 91.473 53.287 -18.156 1.00 8.86 C\nATOM 1857 N LYS H 30 93.190 54.936 -13.988 1.00 8.55 N\nATOM 1858 CA LYS H 30 94.194 54.168 -13.252 1.00 9.61 C\nATOM 1859 C LYS H 30 93.827 53.694 -11.841 1.00 8.66 C\nATOM 1860 O LYS H 30 94.041 52.530 -11.495 1.00 12.43 O\nATOM 1861 CB LYS H 30 95.508 54.943 -13.227 1.00 10.95 C\nATOM 1862 CG LYS H 30 96.682 54.185 -12.584 1.00 14.95 C\nATOM 1863 CD LYS H 30 97.960 55.024 -12.765 1.00 18.90 C\nATOM 1864 CE LYS H 30 98.578 55.452 -11.464 1.00 19.47 C\nATOM 1865 NZ LYS H 30 99.570 54.437 -11.009 1.00 21.71 N\nATOM 1866 N ASP H 31 93.224 54.571 -11.050 1.00 6.22 N\nATOM 1867 CA ASP H 31 92.889 54.196 -9.677 1.00 4.72 C\nATOM 1868 C ASP H 31 91.455 53.710 -9.494 1.00 7.65 C\nATOM 1869 O ASP H 31 90.891 53.757 -8.397 1.00 6.90 O\nATOM 1870 CB ASP H 31 93.239 55.341 -8.728 1.00 9.29 C\nATOM 1871 CG ASP H 31 94.734 55.627 -8.723 1.00 10.32 C\nATOM 1872 OD1 ASP H 31 95.533 54.659 -8.922 1.00 8.76 O\nATOM 1873 OD2 ASP H 31 95.094 56.795 -8.540 1.00 9.69 O\nATOM 1874 N TYR H 32 90.902 53.211 -10.592 1.00 4.53 N\nATOM 1875 CA TYR H 32 89.553 52.670 -10.576 1.00 7.80 C\nATOM 1876 C TYR H 32 89.592 51.256 -11.092 1.00 4.78 C\nATOM 1877 O TYR H 32 90.613 50.789 -11.590 1.00 7.32 O\nATOM 1878 CB TYR H 32 88.663 53.483 -11.523 1.00 4.22 C\nATOM 1879 CG TYR H 32 88.339 54.863 -11.027 1.00 12.21 C\nATOM 1880 CD1 TYR H 32 89.303 55.868 -11.002 1.00 12.40 C\nATOM 1881 CD2 TYR H 32 87.061 55.154 -10.533 1.00 12.68 C\nATOM 1882 CE1 TYR H 32 89.007 57.121 -10.486 1.00 9.77 C\nATOM 1883 CE2 TYR H 32 86.757 56.398 -10.022 1.00 12.38 C\nATOM 1884 CZ TYR H 32 87.734 57.378 -9.998 1.00 14.67 C\nATOM 1885 OH TYR H 32 87.429 58.598 -9.436 1.00 19.22 O\nATOM 1886 N TYR H 33 88.502 50.537 -10.877 1.00 4.37 N\nATOM 1887 CA TYR H 33 88.320 49.220 -11.437 1.00 5.10 C\nATOM 1888 C TYR H 33 87.275 49.543 -12.494 1.00 3.68 C\nATOM 1889 O TYR H 33 86.326 50.270 -12.220 1.00 4.35 O\nATOM 1890 CB TYR H 33 87.709 48.251 -10.448 1.00 7.75 C\nATOM 1891 CG TYR H 33 88.698 47.534 -9.568 1.00 12.41 C\nATOM 1892 CD1 TYR H 33 90.045 47.884 -9.559 1.00 10.53 C\nATOM 1893 CD2 TYR H 33 88.266 46.540 -8.699 1.00 10.00 C\nATOM 1894 CE1 TYR H 33 90.933 47.269 -8.706 1.00 8.47 C\nATOM 1895 CE2 TYR H 33 89.153 45.906 -7.830 1.00 15.49 C\nATOM 1896 CZ TYR H 33 90.488 46.282 -7.838 1.00 12.55 C\nATOM 1897 OH TYR H 33 91.347 45.672 -6.955 1.00 9.24 O\nATOM 1898 N ILE H 34 87.470 49.062 -13.711 1.00 3.89 N\nATOM 1899 CA ILE H 34 86.513 49.340 -14.773 1.00 3.62 C\nATOM 1900 C ILE H 34 85.676 48.081 -14.918 1.00 4.19 C\nATOM 1901 O ILE H 34 86.228 46.990 -15.031 1.00 5.60 O\nATOM 1902 CB ILE H 34 87.210 49.692 -16.087 1.00 7.29 C\nATOM 1903 CG1 ILE H 34 88.050 50.975 -15.897 1.00 5.37 C\nATOM 1904 CG2 ILE H 34 86.197 49.779 -17.239 1.00 6.54 C\nATOM 1905 CD1 ILE H 34 87.301 52.199 -15.278 1.00 3.91 C\nATOM 1906 N HIS H 35 84.358 48.190 -14.728 1.00 4.42 N\nATOM 1907 CA HIS H 35 83.512 46.999 -14.841 1.00 2.79 C\nATOM 1908 C HIS H 35 82.630 47.080 -16.052 1.00 2.00 C\nATOM 1909 O HIS H 35 82.297 48.158 -16.518 1.00 4.06 O\nATOM 1910 CB HIS H 35 82.597 46.836 -13.608 1.00 7.31 C\nATOM 1911 CG HIS H 35 83.322 46.852 -12.295 1.00 5.99 C\nATOM 1912 ND1 HIS H 35 83.226 45.824 -11.379 1.00 7.79 N\nATOM 1913 CD2 HIS H 35 84.100 47.800 -11.718 1.00 7.18 C\nATOM 1914 CE1 HIS H 35 83.914 46.135 -10.305 1.00 7.50 C\nATOM 1915 NE2 HIS H 35 84.448 47.318 -10.481 1.00 5.11 N\nATOM 1916 N TRP H 36 82.193 45.929 -16.515 1.00 2.00 N\nATOM 1917 CA TRP H 36 81.302 45.893 -17.656 1.00 4.20 C\nATOM 1918 C TRP H 36 80.080 45.113 -17.210 1.00 4.45 C\nATOM 1919 O TRP H 36 80.195 44.161 -16.432 1.00 3.90 O\nATOM 1920 CB TRP H 36 81.965 45.190 -18.857 1.00 2.00 C\nATOM 1921 CG TRP H 36 83.056 46.012 -19.500 1.00 6.43 C\nATOM 1922 CD1 TRP H 36 84.331 46.121 -19.070 1.00 7.47 C\nATOM 1923 CD2 TRP H 36 82.945 46.857 -20.676 1.00 4.57 C\nATOM 1924 NE1 TRP H 36 85.034 46.981 -19.888 1.00 7.69 N\nATOM 1925 CE2 TRP H 36 84.208 47.432 -20.880 1.00 5.04 C\nATOM 1926 CE3 TRP H 36 81.909 47.157 -21.574 1.00 6.66 C\nATOM 1927 CZ2 TRP H 36 84.468 48.317 -21.924 1.00 5.91 C\nATOM 1928 CZ3 TRP H 36 82.164 48.043 -22.625 1.00 6.08 C\nATOM 1929 CH2 TRP H 36 83.439 48.598 -22.792 1.00 6.65 C\nATOM 1930 N VAL H 37 78.907 45.581 -17.616 1.00 10.64 N\nATOM 1931 CA VAL H 37 77.659 44.892 -17.265 1.00 9.38 C\nATOM 1932 C VAL H 37 76.746 44.859 -18.501 1.00 11.06 C\nATOM 1933 O VAL H 37 76.659 45.817 -19.264 1.00 11.08 O\nATOM 1934 CB VAL H 37 76.963 45.483 -15.981 1.00 12.99 C\nATOM 1935 CG1 VAL H 37 77.831 46.505 -15.307 1.00 9.45 C\nATOM 1936 CG2 VAL H 37 75.600 46.031 -16.301 1.00 12.71 C\nATOM 1937 N LYS H 38 76.114 43.711 -18.705 1.00 14.17 N\nATOM 1938 CA LYS H 38 75.253 43.462 -19.858 1.00 13.07 C\nATOM 1939 C LYS H 38 73.779 43.619 -19.521 1.00 11.94 C\nATOM 1940 O LYS H 38 73.353 43.289 -18.412 1.00 10.05 O\nATOM 1941 CB LYS H 38 75.534 42.023 -20.339 1.00 13.76 C\nATOM 1942 CG LYS H 38 74.721 41.518 -21.490 1.00 14.11 C\nATOM 1943 CD LYS H 38 75.009 40.048 -21.718 1.00 17.06 C\nATOM 1944 CE LYS H 38 74.129 39.504 -22.835 1.00 18.26 C\nATOM 1945 NZ LYS H 38 74.168 38.031 -22.983 1.00 21.37 N\nATOM 1946 N GLN H 39 73.001 44.123 -20.471 1.00 10.91 N\nATOM 1947 CA GLN H 39 71.569 44.263 -20.259 1.00 13.98 C\nATOM 1948 C GLN H 39 70.802 43.769 -21.472 1.00 15.62 C\nATOM 1949 O GLN H 39 70.793 44.407 -22.529 1.00 14.20 O\nATOM 1950 CB GLN H 39 71.163 45.695 -19.932 1.00 13.38 C\nATOM 1951 CG GLN H 39 69.653 45.830 -19.718 1.00 18.27 C\nATOM 1952 CD GLN H 39 69.272 47.087 -18.941 1.00 18.56 C\nATOM 1953 OE1 GLN H 39 69.737 48.195 -19.228 1.00 23.01 O\nATOM 1954 NE2 GLN H 39 68.417 46.917 -17.951 1.00 24.57 N\nATOM 1955 N ARG H 40 70.184 42.608 -21.322 1.00 15.95 N\nATOM 1956 CA ARG H 40 69.411 42.028 -22.397 1.00 20.54 C\nATOM 1957 C ARG H 40 68.032 42.645 -22.404 1.00 21.79 C\nATOM 1958 O ARG H 40 67.517 43.076 -21.352 1.00 20.95 O\nATOM 1959 CB ARG H 40 69.272 40.526 -22.217 1.00 25.36 C\nATOM 1960 CG ARG H 40 70.565 39.781 -22.086 1.00 32.40 C\nATOM 1961 CD ARG H 40 70.333 38.603 -21.165 1.00 40.89 C\nATOM 1962 NE ARG H 40 70.636 37.304 -21.760 1.00 48.72 N\nATOM 1963 CZ ARG H 40 70.093 36.820 -22.879 1.00 51.85 C\nATOM 1964 NH1 ARG H 40 69.205 37.529 -23.575 1.00 51.37 N\nATOM 1965 NH2 ARG H 40 70.383 35.585 -23.264 1.00 53.84 N\nATOM 1966 N PRO H 41 67.419 42.703 -23.607 1.00 22.77 N\nATOM 1967 CA PRO H 41 66.070 43.234 -23.813 1.00 24.30 C\nATOM 1968 C PRO H 41 65.132 42.512 -22.851 1.00 24.41 C\nATOM 1969 O PRO H 41 65.195 41.280 -22.721 1.00 26.06 O\nATOM 1970 CB PRO H 41 65.785 42.853 -25.271 1.00 26.02 C\nATOM 1971 CG PRO H 41 67.149 42.883 -25.904 1.00 20.53 C\nATOM 1972 CD PRO H 41 67.964 42.168 -24.874 1.00 21.68 C\nATOM 1973 N GLU H 42 64.338 43.294 -22.127 1.00 25.79 N\nATOM 1974 CA GLU H 42 63.361 42.785 -21.158 1.00 26.75 C\nATOM 1975 C GLU H 42 64.015 42.029 -20.012 1.00 26.36 C\nATOM 1976 O GLU H 42 63.397 41.143 -19.420 1.00 29.25 O\nATOM 1977 CB GLU H 42 62.335 41.867 -21.844 1.00 30.68 C\nATOM 1978 CG GLU H 42 61.848 42.323 -23.221 1.00 32.01 C\nATOM 1979 CD GLU H 42 61.335 43.751 -23.244 1.00 34.91 C\nATOM 1980 OE1 GLU H 42 61.017 44.326 -22.179 1.00 38.41 O\nATOM 1981 OE2 GLU H 42 61.248 44.307 -24.353 1.00 42.42 O\nATOM 1982 N LYS H 43 65.273 42.347 -19.711 1.00 24.23 N\nATOM 1983 CA LYS H 43 65.971 41.652 -18.631 1.00 20.56 C\nATOM 1984 C LYS H 43 66.836 42.578 -17.814 1.00 17.70 C\nATOM 1985 O LYS H 43 67.159 43.691 -18.258 1.00 17.69 O\nATOM 1986 CB LYS H 43 66.809 40.483 -19.175 1.00 21.35 C\nATOM 1987 CG LYS H 43 65.971 39.407 -19.853 1.00 25.10 C\nATOM 1988 CD LYS H 43 66.740 38.110 -20.037 1.00 31.59 C\nATOM 1989 CE LYS H 43 65.915 37.086 -20.832 1.00 31.94 C\nATOM 1990 NZ LYS H 43 64.491 37.003 -20.391 1.00 33.30 N\nATOM 1991 N GLY H 44 67.181 42.128 -16.607 1.00 17.54 N\nATOM 1992 CA GLY H 44 68.009 42.935 -15.730 1.00 14.46 C\nATOM 1993 C GLY H 44 69.491 42.917 -16.055 1.00 12.44 C\nATOM 1994 O GLY H 44 69.980 42.057 -16.786 1.00 11.71 O\nATOM 1995 N LEU H 45 70.201 43.893 -15.500 1.00 14.17 N\nATOM 1996 CA LEU H 45 71.634 44.011 -15.689 1.00 10.34 C\nATOM 1997 C LEU H 45 72.372 42.840 -15.090 1.00 11.65 C\nATOM 1998 O LEU H 45 72.013 42.372 -14.015 1.00 11.88 O\nATOM 1999 CB LEU H 45 72.114 45.287 -15.015 1.00 10.95 C\nATOM 2000 CG LEU H 45 71.586 46.591 -15.611 1.00 8.08 C\nATOM 2001 CD1 LEU H 45 71.984 47.729 -14.713 1.00 10.38 C\nATOM 2002 CD2 LEU H 45 72.183 46.824 -17.001 1.00 10.79 C\nATOM 2003 N GLU H 46 73.357 42.314 -15.823 1.00 15.00 N\nATOM 2004 CA GLU H 46 74.204 41.224 -15.320 1.00 14.94 C\nATOM 2005 C GLU H 46 75.676 41.607 -15.453 1.00 13.16 C\nATOM 2006 O GLU H 46 76.130 42.064 -16.502 1.00 7.81 O\nATOM 2007 CB GLU H 46 73.893 39.853 -15.968 1.00 22.02 C\nATOM 2008 CG GLU H 46 73.926 39.778 -17.481 1.00 30.91 C\nATOM 2009 CD GLU H 46 73.367 38.448 -17.994 1.00 34.79 C\nATOM 2010 OE1 GLU H 46 74.010 37.391 -17.780 1.00 35.82 O\nATOM 2011 OE2 GLU H 46 72.272 38.475 -18.601 1.00 33.13 O\nATOM 2012 N TRP H 47 76.380 41.512 -14.337 1.00 8.62 N\nATOM 2013 CA TRP H 47 77.788 41.860 -14.250 1.00 10.84 C\nATOM 2014 C TRP H 47 78.645 40.880 -15.057 1.00 10.28 C\nATOM 2015 O TRP H 47 78.408 39.676 -15.024 1.00 13.06 O\nATOM 2016 CB TRP H 47 78.158 41.871 -12.760 1.00 10.91 C\nATOM 2017 CG TRP H 47 79.521 42.318 -12.403 1.00 9.62 C\nATOM 2018 CD1 TRP H 47 80.027 43.590 -12.482 1.00 9.55 C\nATOM 2019 CD2 TRP H 47 80.542 41.517 -11.801 1.00 14.97 C\nATOM 2020 NE1 TRP H 47 81.300 43.621 -11.962 1.00 15.46 N\nATOM 2021 CE2 TRP H 47 81.641 42.364 -11.533 1.00 16.86 C\nATOM 2022 CE3 TRP H 47 80.636 40.155 -11.458 1.00 16.64 C\nATOM 2023 CZ2 TRP H 47 82.819 41.897 -10.928 1.00 19.65 C\nATOM 2024 CZ3 TRP H 47 81.814 39.693 -10.855 1.00 16.91 C\nATOM 2025 CH2 TRP H 47 82.885 40.566 -10.599 1.00 19.83 C\nATOM 2026 N ILE H 48 79.618 41.407 -15.803 1.00 8.76 N\nATOM 2027 CA ILE H 48 80.503 40.570 -16.617 1.00 9.48 C\nATOM 2028 C ILE H 48 81.845 40.359 -15.905 1.00 8.11 C\nATOM 2029 O ILE H 48 82.399 39.270 -15.951 1.00 11.34 O\nATOM 2030 CB ILE H 48 80.764 41.206 -18.007 1.00 6.25 C\nATOM 2031 CG1 ILE H 48 79.453 41.392 -18.758 1.00 5.19 C\nATOM 2032 CG2 ILE H 48 81.681 40.325 -18.817 1.00 7.46 C\nATOM 2033 CD1 ILE H 48 79.574 42.154 -20.104 1.00 2.00 C\nATOM 2034 N GLY H 49 82.378 41.431 -15.318 1.00 8.33 N\nATOM 2035 CA GLY H 49 83.635 41.370 -14.588 1.00 10.18 C\nATOM 2036 C GLY H 49 84.304 42.732 -14.569 1.00 11.79 C\nATOM 2037 O GLY H 49 83.689 43.727 -14.937 1.00 12.29 O\nATOM 2038 N TRP H 50 85.557 42.785 -14.111 1.00 14.67 N\nATOM 2039 CA TRP H 50 86.291 44.052 -14.041 1.00 12.11 C\nATOM 2040 C TRP H 50 87.741 43.892 -14.451 1.00 9.64 C\nATOM 2041 O TRP H 50 88.239 42.778 -14.547 1.00 7.38 O\nATOM 2042 CB TRP H 50 86.258 44.623 -12.622 1.00 17.29 C\nATOM 2043 CG TRP H 50 86.831 43.713 -11.541 1.00 24.27 C\nATOM 2044 CD1 TRP H 50 86.125 42.885 -10.728 1.00 27.65 C\nATOM 2045 CD2 TRP H 50 88.208 43.598 -11.132 1.00 26.36 C\nATOM 2046 NE1 TRP H 50 86.960 42.257 -9.833 1.00 28.75 N\nATOM 2047 CE2 TRP H 50 88.239 42.667 -10.059 1.00 27.70 C\nATOM 2048 CE3 TRP H 50 89.408 44.173 -11.554 1.00 30.41 C\nATOM 2049 CZ2 TRP H 50 89.426 42.313 -9.406 1.00 27.48 C\nATOM 2050 CZ3 TRP H 50 90.595 43.817 -10.901 1.00 31.88 C\nATOM 2051 CH2 TRP H 50 90.590 42.890 -9.845 1.00 31.26 C\nATOM 2052 N ILE H 51 88.404 45.019 -14.681 1.00 10.05 N\nATOM 2053 CA ILE H 51 89.828 45.047 -15.036 1.00 9.19 C\nATOM 2054 C ILE H 51 90.427 46.147 -14.169 1.00 8.46 C\nATOM 2055 O ILE H 51 89.747 47.109 -13.847 1.00 8.88 O\nATOM 2056 CB ILE H 51 90.071 45.392 -16.542 1.00 7.29 C\nATOM 2057 CG1 ILE H 51 91.568 45.406 -16.844 1.00 6.62 C\nATOM 2058 CG2 ILE H 51 89.490 46.764 -16.899 1.00 9.00 C\nATOM 2059 CD1 ILE H 51 91.863 45.395 -18.290 1.00 10.25 C\nATOM 2060 N ASP H 52 91.671 45.964 -13.730 1.00 9.32 N\nATOM 2061 CA ASP H 52 92.363 46.972 -12.921 1.00 8.13 C\nATOM 2062 C ASP H 52 93.365 47.588 -13.885 1.00 11.43 C\nATOM 2063 O ASP H 52 94.392 46.974 -14.160 1.00 13.62 O\nATOM 2064 CB ASP H 52 93.096 46.303 -11.744 1.00 9.46 C\nATOM 2065 CG ASP H 52 93.977 47.276 -10.960 1.00 6.10 C\nATOM 2066 OD1 ASP H 52 94.210 48.405 -11.428 1.00 13.49 O\nATOM 2067 OD2 ASP H 52 94.431 46.915 -9.848 1.00 9.55 O\nATOM 2068 N PRO H 52A 93.045 48.767 -14.469 1.00 11.78 N\nATOM 2069 CA PRO H 52A 93.794 49.270 -15.635 1.00 12.87 C\nATOM 2070 C PRO H 52A 95.243 49.540 -15.263 1.00 13.22 C\nATOM 2071 O PRO H 52A 96.101 49.694 -16.127 1.00 16.99 O\nATOM 2072 CB PRO H 52A 93.082 50.597 -15.937 1.00 12.24 C\nATOM 2073 CG PRO H 52A 91.715 50.382 -15.432 1.00 12.29 C\nATOM 2074 CD PRO H 52A 91.936 49.665 -14.129 1.00 7.68 C\nATOM 2075 N GLU H 53 95.506 49.585 -13.964 1.00 13.41 N\nATOM 2076 CA GLU H 53 96.840 49.860 -13.476 1.00 12.53 C\nATOM 2077 C GLU H 53 97.780 48.695 -13.672 1.00 13.64 C\nATOM 2078 O GLU H 53 98.947 48.878 -14.021 1.00 12.08 O\nATOM 2079 CB GLU H 53 96.801 50.262 -12.000 1.00 13.46 C\nATOM 2080 CG GLU H 53 98.190 50.550 -11.402 1.00 15.27 C\nATOM 2081 CD GLU H 53 98.149 50.924 -9.934 1.00 17.59 C\nATOM 2082 OE1 GLU H 53 97.050 51.191 -9.414 1.00 16.23 O\nATOM 2083 OE2 GLU H 53 99.219 50.997 -9.304 1.00 15.96 O\nATOM 2084 N ILE H 54 97.273 47.485 -13.452 1.00 13.36 N\nATOM 2085 CA ILE H 54 98.124 46.309 -13.584 1.00 11.72 C\nATOM 2086 C ILE H 54 97.679 45.377 -14.674 1.00 12.49 C\nATOM 2087 O ILE H 54 98.386 44.453 -15.061 1.00 8.65 O\nATOM 2088 CB ILE H 54 98.224 45.534 -12.251 1.00 10.06 C\nATOM 2089 CG1 ILE H 54 96.866 44.999 -11.819 1.00 10.09 C\nATOM 2090 CG2 ILE H 54 98.815 46.445 -11.188 1.00 10.26 C\nATOM 2091 CD1 ILE H 54 96.937 44.215 -10.532 1.00 5.77 C\nATOM 2092 N GLY H 55 96.507 45.647 -15.212 1.00 8.87 N\nATOM 2093 CA GLY H 55 96.017 44.778 -16.251 1.00 8.86 C\nATOM 2094 C GLY H 55 95.267 43.561 -15.743 1.00 14.61 C\nATOM 2095 O GLY H 55 94.742 42.801 -16.549 1.00 12.32 O\nATOM 2096 N ASP H 56 95.235 43.348 -14.431 1.00 19.34 N\nATOM 2097 CA ASP H 56 94.506 42.224 -13.846 1.00 21.49 C\nATOM 2098 C ASP H 56 93.005 42.311 -14.167 1.00 20.75 C\nATOM 2099 O ASP H 56 92.380 43.364 -14.057 1.00 19.60 O\nATOM 2100 CB ASP H 56 94.665 42.226 -12.317 1.00 25.51 C\nATOM 2101 CG ASP H 56 95.930 41.518 -11.851 1.00 33.71 C\nATOM 2102 OD1 ASP H 56 96.732 41.064 -12.712 1.00 24.56 O\nATOM 2103 OD2 ASP H 56 96.114 41.414 -10.606 1.00 37.92 O\nATOM 2104 N THR H 57 92.431 41.186 -14.556 1.00 21.36 N\nATOM 2105 CA THR H 57 91.012 41.109 -14.891 1.00 21.95 C\nATOM 2106 C THR H 57 90.361 39.954 -14.133 1.00 23.20 C\nATOM 2107 O THR H 57 91.025 38.994 -13.727 1.00 23.20 O\nATOM 2108 CB THR H 57 90.778 40.818 -16.401 1.00 16.98 C\nATOM 2109 OG1 THR H 57 91.245 39.504 -16.709 1.00 15.56 O\nATOM 2110 CG2 THR H 57 91.515 41.810 -17.275 1.00 14.25 C\nATOM 2111 N GLU H 58 89.057 40.059 -13.940 1.00 25.39 N\nATOM 2112 CA GLU H 58 88.308 39.000 -13.278 1.00 26.45 C\nATOM 2113 C GLU H 58 86.980 38.853 -14.009 1.00 25.04 C\nATOM 2114 O GLU H 58 86.222 39.817 -14.135 1.00 23.55 O\nATOM 2115 CB GLU H 58 88.045 39.320 -11.803 1.00 29.62 C\nATOM 2116 CG GLU H 58 87.554 38.102 -11.038 1.00 34.77 C\nATOM 2117 CD GLU H 58 86.832 38.452 -9.758 1.00 37.55 C\nATOM 2118 OE1 GLU H 58 86.701 39.657 -9.453 1.00 38.79 O\nATOM 2119 OE2 GLU H 58 86.374 37.512 -9.065 1.00 40.82 O\nATOM 2120 N TYR H 59 86.721 37.653 -14.518 1.00 22.18 N\nATOM 2121 CA TYR H 59 85.479 37.380 -15.239 1.00 23.03 C\nATOM 2122 C TYR H 59 84.562 36.437 -14.462 1.00 24.06 C\nATOM 2123 O TYR H 59 85.025 35.572 -13.722 1.00 23.59 O\nATOM 2124 CB TYR H 59 85.775 36.720 -16.574 1.00 23.16 C\nATOM 2125 CG TYR H 59 86.724 37.484 -17.445 1.00 26.29 C\nATOM 2126 CD1 TYR H 59 86.278 38.557 -18.198 1.00 24.16 C\nATOM 2127 CD2 TYR H 59 88.080 37.164 -17.483 1.00 27.38 C\nATOM 2128 CE1 TYR H 59 87.154 39.298 -18.971 1.00 27.92 C\nATOM 2129 CE2 TYR H 59 88.973 37.907 -18.259 1.00 27.98 C\nATOM 2130 CZ TYR H 59 88.499 38.971 -18.997 1.00 26.64 C\nATOM 2131 OH TYR H 59 89.366 39.723 -19.752 1.00 29.31 O\nATOM 2132 N VAL H 60 83.261 36.616 -14.627 1.00 22.38 N\nATOM 2133 CA VAL H 60 82.301 35.730 -13.974 1.00 22.86 C\nATOM 2134 C VAL H 60 82.232 34.513 -14.935 1.00 23.34 C\nATOM 2135 O VAL H 60 82.402 34.693 -16.142 1.00 20.98 O\nATOM 2136 CB VAL H 60 80.895 36.404 -13.854 1.00 23.35 C\nATOM 2137 CG1 VAL H 60 80.244 36.523 -15.203 1.00 17.78 C\nATOM 2138 CG2 VAL H 60 80.012 35.623 -12.937 1.00 26.41 C\nATOM 2139 N PRO H 61 81.937 33.283 -14.434 1.00 23.79 N\nATOM 2140 CA PRO H 61 82.120 32.050 -15.225 1.00 22.40 C\nATOM 2141 C PRO H 61 81.364 31.961 -16.547 1.00 25.08 C\nATOM 2142 O PRO H 61 81.825 31.307 -17.496 1.00 26.18 O\nATOM 2143 CB PRO H 61 81.633 30.966 -14.274 1.00 21.97 C\nATOM 2144 CG PRO H 61 81.996 31.517 -12.937 1.00 19.30 C\nATOM 2145 CD PRO H 61 81.550 32.939 -13.050 1.00 21.31 C\nATOM 2146 N LYS H 62 80.225 32.642 -16.615 1.00 25.84 N\nATOM 2147 CA LYS H 62 79.373 32.635 -17.804 1.00 27.31 C\nATOM 2148 C LYS H 62 80.027 33.351 -19.002 1.00 28.77 C\nATOM 2149 O LYS H 62 79.645 33.127 -20.167 1.00 27.93 O\nATOM 2150 CB LYS H 62 78.032 33.301 -17.447 1.00 29.22 C\nATOM 2151 CG LYS H 62 76.958 33.329 -18.533 1.00 33.05 C\nATOM 2152 CD LYS H 62 75.669 33.928 -17.956 1.00 33.76 C\nATOM 2153 CE LYS H 62 74.559 34.087 -19.003 1.00 35.24 C\nATOM 2154 NZ LYS H 62 73.285 34.659 -18.424 1.00 29.61 N\nATOM 2155 N PHE H 63 81.027 34.186 -18.718 1.00 26.26 N\nATOM 2156 CA PHE H 63 81.695 34.935 -19.776 1.00 26.77 C\nATOM 2157 C PHE H 63 83.144 34.568 -20.033 1.00 25.85 C\nATOM 2158 O PHE H 63 83.848 35.302 -20.720 1.00 26.58 O\nATOM 2159 CB PHE H 63 81.570 36.430 -19.531 1.00 26.67 C\nATOM 2160 CG PHE H 63 80.154 36.919 -19.518 1.00 27.00 C\nATOM 2161 CD1 PHE H 63 79.477 37.169 -20.708 1.00 28.33 C\nATOM 2162 CD2 PHE H 63 79.503 37.155 -18.317 1.00 27.45 C\nATOM 2163 CE1 PHE H 63 78.173 37.661 -20.703 1.00 27.08 C\nATOM 2164 CE2 PHE H 63 78.190 37.650 -18.294 1.00 30.05 C\nATOM 2165 CZ PHE H 63 77.524 37.902 -19.492 1.00 28.82 C\nATOM 2166 N GLN H 64 83.593 33.439 -19.491 1.00 25.91 N\nATOM 2167 CA GLN H 64 84.973 32.982 -19.720 1.00 25.30 C\nATOM 2168 C GLN H 64 85.114 32.530 -21.163 1.00 20.91 C\nATOM 2169 O GLN H 64 84.423 31.616 -21.603 1.00 20.12 O\nATOM 2170 CB GLN H 64 85.338 31.801 -18.802 1.00 28.18 C\nATOM 2171 CG GLN H 64 86.292 32.151 -17.660 1.00 32.61 C\nATOM 2172 CD GLN H 64 85.589 32.846 -16.518 1.00 33.82 C\nATOM 2173 OE1 GLN H 64 85.727 32.459 -15.356 1.00 30.79 O\nATOM 2174 NE2 GLN H 64 84.827 33.885 -16.841 1.00 37.47 N\nATOM 2175 N GLY H 65 85.998 33.180 -21.901 1.00 18.59 N\nATOM 2176 CA GLY H 65 86.204 32.815 -23.291 1.00 20.38 C\nATOM 2177 C GLY H 65 85.226 33.512 -24.210 1.00 20.57 C\nATOM 2178 O GLY H 65 85.243 33.310 -25.429 1.00 22.14 O\nATOM 2179 N LYS H 66 84.358 34.316 -23.610 1.00 19.26 N\nATOM 2180 CA LYS H 66 83.366 35.083 -24.353 1.00 18.91 C\nATOM 2181 C LYS H 66 83.857 36.530 -24.399 1.00 19.18 C\nATOM 2182 O LYS H 66 84.001 37.124 -25.474 1.00 18.22 O\nATOM 2183 CB LYS H 66 81.997 35.000 -23.647 1.00 20.23 C\nATOM 2184 CG LYS H 66 80.940 35.968 -24.185 1.00 19.36 C\nATOM 2185 CD LYS H 66 80.587 35.660 -25.631 1.00 16.77 C\nATOM 2186 CE LYS H 66 79.830 34.364 -25.751 1.00 15.11 C\nATOM 2187 NZ LYS H 66 79.508 34.127 -27.169 1.00 14.71 N\nATOM 2188 N ALA H 67 84.202 37.054 -23.230 1.00 17.07 N\nATOM 2189 CA ALA H 67 84.666 38.431 -23.107 1.00 18.41 C\nATOM 2190 C ALA H 67 86.129 38.555 -22.724 1.00 16.90 C\nATOM 2191 O ALA H 67 86.673 37.738 -21.979 1.00 20.02 O\nATOM 2192 CB ALA H 67 83.813 39.186 -22.100 1.00 20.20 C\nATOM 2193 N THR H 68 86.767 39.584 -23.265 1.00 15.27 N\nATOM 2194 CA THR H 68 88.159 39.868 -22.974 1.00 13.34 C\nATOM 2195 C THR H 68 88.288 41.362 -22.737 1.00 8.38 C\nATOM 2196 O THR H 68 88.017 42.159 -23.621 1.00 4.97 O\nATOM 2197 CB THR H 68 89.084 39.448 -24.140 1.00 17.66 C\nATOM 2198 OG1 THR H 68 88.975 38.036 -24.348 1.00 19.02 O\nATOM 2199 CG2 THR H 68 90.522 39.779 -23.816 1.00 15.58 C\nATOM 2200 N MET H 69 88.647 41.743 -21.516 1.00 4.86 N\nATOM 2201 CA MET H 69 88.796 43.147 -21.191 1.00 6.97 C\nATOM 2202 C MET H 69 90.252 43.549 -21.185 1.00 6.43 C\nATOM 2203 O MET H 69 91.110 42.800 -20.708 1.00 9.94 O\nATOM 2204 CB MET H 69 88.232 43.450 -19.810 1.00 11.88 C\nATOM 2205 CG MET H 69 86.792 43.064 -19.634 1.00 11.95 C\nATOM 2206 SD MET H 69 86.339 43.146 -17.917 1.00 13.89 S\nATOM 2207 CE MET H 69 84.691 42.341 -18.005 1.00 12.23 C\nATOM 2208 N THR H 70 90.506 44.735 -21.722 1.00 9.68 N\nATOM 2209 CA THR H 70 91.840 45.332 -21.760 1.00 11.15 C\nATOM 2210 C THR H 70 91.651 46.795 -21.419 1.00 10.59 C\nATOM 2211 O THR H 70 90.540 47.315 -21.408 1.00 8.52 O\nATOM 2212 CB THR H 70 92.514 45.222 -23.149 1.00 8.85 C\nATOM 2213 OG1 THR H 70 91.688 45.825 -24.137 1.00 11.70 O\nATOM 2214 CG2 THR H 70 92.788 43.769 -23.500 1.00 10.46 C\nATOM 2215 N ALA H 71 92.744 47.459 -21.095 1.00 12.89 N\nATOM 2216 CA ALA H 71 92.698 48.861 -20.749 1.00 11.22 C\nATOM 2217 C ALA H 71 94.035 49.506 -21.082 1.00 13.41 C\nATOM 2218 O ALA H 71 95.031 48.827 -21.349 1.00 14.41 O\nATOM 2219 CB ALA H 71 92.385 49.030 -19.268 1.00 11.39 C\nATOM 2220 N ASP H 72 94.040 50.826 -21.097 1.00 13.16 N\nATOM 2221 CA ASP H 72 95.233 51.582 -21.387 1.00 13.60 C\nATOM 2222 C ASP H 72 95.102 52.902 -20.655 1.00 14.56 C\nATOM 2223 O ASP H 72 94.267 53.729 -21.014 1.00 17.38 O\nATOM 2224 CB ASP H 72 95.351 51.817 -22.883 1.00 15.69 C\nATOM 2225 CG ASP H 72 96.541 52.645 -23.233 1.00 20.38 C\nATOM 2226 OD1 ASP H 72 97.673 52.130 -23.133 1.00 22.27 O\nATOM 2227 OD2 ASP H 72 96.352 53.822 -23.572 1.00 20.87 O\nATOM 2228 N THR H 73 95.866 53.084 -19.583 1.00 16.31 N\nATOM 2229 CA THR H 73 95.777 54.297 -18.788 1.00 16.23 C\nATOM 2230 C THR H 73 96.264 55.577 -19.441 1.00 18.20 C\nATOM 2231 O THR H 73 95.816 56.659 -19.061 1.00 22.86 O\nATOM 2232 CB THR H 73 96.439 54.142 -17.395 1.00 17.57 C\nATOM 2233 OG1 THR H 73 97.808 53.744 -17.549 1.00 19.20 O\nATOM 2234 CG2 THR H 73 95.694 53.111 -16.558 1.00 13.41 C\nATOM 2235 N SER H 74 97.169 55.496 -20.408 1.00 17.13 N\nATOM 2236 CA SER H 74 97.613 56.737 -21.058 1.00 19.22 C\nATOM 2237 C SER H 74 96.559 57.351 -21.958 1.00 19.58 C\nATOM 2238 O SER H 74 96.477 58.574 -22.055 1.00 21.69 O\nATOM 2239 CB SER H 74 98.934 56.578 -21.820 1.00 20.11 C\nATOM 2240 OG SER H 74 100.040 56.670 -20.928 1.00 17.41 O\nATOM 2241 N SER H 75 95.740 56.526 -22.607 1.00 16.77 N\nATOM 2242 CA SER H 75 94.697 57.079 -23.465 1.00 18.85 C\nATOM 2243 C SER H 75 93.368 57.078 -22.710 1.00 18.48 C\nATOM 2244 O SER H 75 92.346 57.518 -23.222 1.00 21.48 O\nATOM 2245 CB SER H 75 94.559 56.285 -24.765 1.00 17.96 C\nATOM 2246 OG SER H 75 94.022 54.997 -24.529 1.00 20.00 O\nATOM 2247 N ASN H 76 93.398 56.574 -21.485 1.00 18.68 N\nATOM 2248 CA ASN H 76 92.206 56.477 -20.645 1.00 14.07 C\nATOM 2249 C ASN H 76 91.072 55.737 -21.340 1.00 15.02 C\nATOM 2250 O ASN H 76 89.943 56.215 -21.355 1.00 12.89 O\nATOM 2251 CB ASN H 76 91.717 57.862 -20.251 1.00 14.61 C\nATOM 2252 CG ASN H 76 92.216 58.286 -18.894 1.00 17.93 C\nATOM 2253 OD1 ASN H 76 92.297 57.476 -17.969 1.00 19.22 O\nATOM 2254 ND2 ASN H 76 92.556 59.566 -18.758 1.00 15.27 N\nATOM 2255 N THR H 77 91.369 54.583 -21.930 1.00 14.38 N\nATOM 2256 CA THR H 77 90.343 53.809 -22.628 1.00 15.51 C\nATOM 2257 C THR H 77 90.373 52.341 -22.242 1.00 14.66 C\nATOM 2258 O THR H 77 91.441 51.726 -22.146 1.00 16.69 O\nATOM 2259 CB THR H 77 90.488 53.936 -24.168 1.00 15.65 C\nATOM 2260 OG1 THR H 77 90.484 55.322 -24.534 1.00 20.83 O\nATOM 2261 CG2 THR H 77 89.344 53.259 -24.885 1.00 20.55 C\nATOM 2262 N ALA H 78 89.180 51.788 -22.017 1.00 12.24 N\nATOM 2263 CA ALA H 78 89.024 50.383 -21.659 1.00 10.81 C\nATOM 2264 C ALA H 78 88.250 49.756 -22.804 1.00 11.67 C\nATOM 2265 O ALA H 78 87.415 50.432 -23.427 1.00 10.45 O\nATOM 2266 CB ALA H 78 88.271 50.238 -20.337 1.00 7.05 C\nATOM 2267 N TYR H 79 88.559 48.493 -23.101 1.00 12.43 N\nATOM 2268 CA TYR H 79 87.947 47.746 -24.191 1.00 9.82 C\nATOM 2269 C TYR H 79 87.330 46.433 -23.754 1.00 9.76 C\nATOM 2270 O TYR H 79 87.827 45.779 -22.834 1.00 8.39 O\nATOM 2271 CB TYR H 79 89.001 47.423 -25.271 1.00 13.92 C\nATOM 2272 CG TYR H 79 89.674 48.636 -25.848 1.00 13.63 C\nATOM 2273 CD1 TYR H 79 89.122 49.303 -26.939 1.00 10.54 C\nATOM 2274 CD2 TYR H 79 90.840 49.142 -25.273 1.00 11.82 C\nATOM 2275 CE1 TYR H 79 89.702 50.446 -27.431 1.00 6.86 C\nATOM 2276 CE2 TYR H 79 91.427 50.288 -25.761 1.00 9.03 C\nATOM 2277 CZ TYR H 79 90.851 50.933 -26.838 1.00 9.32 C\nATOM 2278 OH TYR H 79 91.406 52.100 -27.302 1.00 11.43 O\nATOM 2279 N LEU H 80 86.269 46.039 -24.462 1.00 9.80 N\nATOM 2280 CA LEU H 80 85.579 44.772 -24.230 1.00 9.13 C\nATOM 2281 C LEU H 80 85.487 44.048 -25.565 1.00 10.95 C\nATOM 2282 O LEU H 80 84.897 44.555 -26.514 1.00 7.44 O\nATOM 2283 CB LEU H 80 84.156 44.991 -23.699 1.00 11.41 C\nATOM 2284 CG LEU H 80 83.362 43.712 -23.466 1.00 9.55 C\nATOM 2285 CD1 LEU H 80 84.093 42.833 -22.480 1.00 6.72 C\nATOM 2286 CD2 LEU H 80 81.955 44.016 -22.948 1.00 9.82 C\nATOM 2287 N GLN H 81 86.162 42.916 -25.660 1.00 10.95 N\nATOM 2288 CA GLN H 81 86.139 42.103 -26.867 1.00 13.82 C\nATOM 2289 C GLN H 81 85.190 40.947 -26.657 1.00 9.83 C\nATOM 2290 O GLN H 81 85.305 40.221 -25.666 1.00 9.77 O\nATOM 2291 CB GLN H 81 87.493 41.479 -27.136 1.00 18.42 C\nATOM 2292 CG GLN H 81 88.581 42.430 -27.437 1.00 28.09 C\nATOM 2293 CD GLN H 81 89.853 41.697 -27.797 1.00 34.04 C\nATOM 2294 OE1 GLN H 81 90.963 42.237 -27.640 1.00 36.02 O\nATOM 2295 NE2 GLN H 81 89.709 40.456 -28.278 1.00 32.81 N\nATOM 2296 N LEU H 82 84.279 40.760 -27.598 1.00 8.30 N\nATOM 2297 CA LEU H 82 83.313 39.668 -27.500 1.00 6.66 C\nATOM 2298 C LEU H 82 83.506 38.775 -28.715 1.00 8.13 C\nATOM 2299 O LEU H 82 83.394 39.224 -29.852 1.00 11.09 O\nATOM 2300 CB LEU H 82 81.897 40.229 -27.428 1.00 11.33 C\nATOM 2301 CG LEU H 82 81.620 41.082 -26.183 1.00 8.58 C\nATOM 2302 CD1 LEU H 82 80.379 41.945 -26.426 1.00 15.75 C\nATOM 2303 CD2 LEU H 82 81.456 40.217 -24.953 1.00 8.64 C\nATOM 2304 N SER H 82A 83.848 37.520 -28.490 1.00 9.48 N\nATOM 2305 CA SER H 82A 84.096 36.622 -29.608 1.00 14.17 C\nATOM 2306 C SER H 82A 83.065 35.512 -29.726 1.00 14.68 C\nATOM 2307 O SER H 82A 82.295 35.277 -28.791 1.00 15.60 O\nATOM 2308 CB SER H 82A 85.495 36.032 -29.478 1.00 16.18 C\nATOM 2309 OG SER H 82A 85.628 35.378 -28.229 1.00 25.72 O\nATOM 2310 N SER H 82B 83.086 34.818 -30.862 1.00 15.06 N\nATOM 2311 CA SER H 82B 82.150 33.736 -31.167 1.00 17.96 C\nATOM 2312 C SER H 82B 80.736 34.174 -30.778 1.00 16.18 C\nATOM 2313 O SER H 82B 80.034 33.473 -30.041 1.00 17.47 O\nATOM 2314 CB SER H 82B 82.543 32.461 -30.405 1.00 20.50 C\nATOM 2315 OG SER H 82B 83.911 32.161 -30.607 1.00 26.03 O\nATOM 2316 N LEU H 82C 80.307 35.313 -31.323 1.00 16.66 N\nATOM 2317 CA LEU H 82C 78.997 35.874 -30.973 1.00 14.33 C\nATOM 2318 C LEU H 82C 77.804 35.049 -31.430 1.00 14.16 C\nATOM 2319 O LEU H 82C 77.870 34.366 -32.446 1.00 14.50 O\nATOM 2320 CB LEU H 82C 78.881 37.307 -31.491 1.00 15.27 C\nATOM 2321 CG LEU H 82C 79.780 38.348 -30.795 1.00 18.01 C\nATOM 2322 CD1 LEU H 82C 79.913 39.591 -31.657 1.00 17.13 C\nATOM 2323 CD2 LEU H 82C 79.245 38.667 -29.426 1.00 14.72 C\nATOM 2324 N THR H 83 76.737 35.088 -30.633 1.00 11.32 N\nATOM 2325 CA THR H 83 75.476 34.379 -30.900 1.00 13.76 C\nATOM 2326 C THR H 83 74.323 35.340 -30.634 1.00 11.14 C\nATOM 2327 O THR H 83 74.521 36.414 -30.063 1.00 8.54 O\nATOM 2328 CB THR H 83 75.229 33.190 -29.935 1.00 15.13 C\nATOM 2329 OG1 THR H 83 75.372 33.638 -28.585 1.00 22.84 O\nATOM 2330 CG2 THR H 83 76.181 32.058 -30.205 1.00 20.64 C\nATOM 2331 N SER H 84 73.115 34.915 -30.998 1.00 12.84 N\nATOM 2332 CA SER H 84 71.905 35.701 -30.786 1.00 16.10 C\nATOM 2333 C SER H 84 71.777 36.167 -29.331 1.00 17.12 C\nATOM 2334 O SER H 84 71.436 37.317 -29.076 1.00 18.40 O\nATOM 2335 CB SER H 84 70.683 34.862 -31.163 1.00 20.88 C\nATOM 2336 OG SER H 84 70.662 34.593 -32.549 1.00 23.20 O\nATOM 2337 N GLU H 85 72.154 35.290 -28.397 1.00 19.39 N\nATOM 2338 CA GLU H 85 72.075 35.569 -26.965 1.00 17.95 C\nATOM 2339 C GLU H 85 72.975 36.688 -26.480 1.00 15.38 C\nATOM 2340 O GLU H 85 72.820 37.161 -25.353 1.00 16.10 O\nATOM 2341 CB GLU H 85 72.338 34.313 -26.137 1.00 22.62 C\nATOM 2342 CG GLU H 85 71.523 33.098 -26.551 1.00 34.61 C\nATOM 2343 CD GLU H 85 70.048 33.405 -26.811 1.00 41.09 C\nATOM 2344 OE1 GLU H 85 69.270 33.550 -25.837 1.00 45.43 O\nATOM 2345 OE2 GLU H 85 69.670 33.480 -28.008 1.00 45.57 O\nATOM 2346 N ASP H 86 73.949 37.084 -27.297 1.00 12.83 N\nATOM 2347 CA ASP H 86 74.824 38.184 -26.895 1.00 13.04 C\nATOM 2348 C ASP H 86 74.235 39.536 -27.237 1.00 10.51 C\nATOM 2349 O ASP H 86 74.823 40.558 -26.925 1.00 14.23 O\nATOM 2350 CB ASP H 86 76.230 38.037 -27.478 1.00 11.59 C\nATOM 2351 CG ASP H 86 76.924 36.795 -26.976 1.00 15.83 C\nATOM 2352 OD1 ASP H 86 77.060 36.661 -25.749 1.00 17.68 O\nATOM 2353 OD2 ASP H 86 77.281 35.935 -27.800 1.00 14.21 O\nATOM 2354 N THR H 87 73.114 39.551 -27.948 1.00 7.11 N\nATOM 2355 CA THR H 87 72.447 40.806 -28.285 1.00 6.70 C\nATOM 2356 C THR H 87 72.023 41.448 -26.964 1.00 7.18 C\nATOM 2357 O THR H 87 71.329 40.811 -26.166 1.00 4.86 O\nATOM 2358 CB THR H 87 71.218 40.555 -29.172 1.00 8.56 C\nATOM 2359 OG1 THR H 87 71.643 40.052 -30.446 1.00 11.31 O\nATOM 2360 CG2 THR H 87 70.431 41.848 -29.371 1.00 14.15 C\nATOM 2361 N ALA H 88 72.528 42.661 -26.715 1.00 8.74 N\nATOM 2362 CA ALA H 88 72.263 43.398 -25.486 1.00 7.11 C\nATOM 2363 C ALA H 88 72.950 44.739 -25.516 1.00 7.64 C\nATOM 2364 O ALA H 88 73.708 45.035 -26.431 1.00 5.34 O\nATOM 2365 CB ALA H 88 72.785 42.631 -24.297 1.00 10.84 C\nATOM 2366 N VAL H 89 72.683 45.548 -24.492 1.00 5.55 N\nATOM 2367 CA VAL H 89 73.307 46.840 -24.361 1.00 7.24 C\nATOM 2368 C VAL H 89 74.428 46.570 -23.350 1.00 11.27 C\nATOM 2369 O VAL H 89 74.186 45.956 -22.311 1.00 9.68 O\nATOM 2370 CB VAL H 89 72.306 47.915 -23.841 1.00 8.26 C\nATOM 2371 CG1 VAL H 89 73.065 49.219 -23.491 1.00 7.38 C\nATOM 2372 CG2 VAL H 89 71.262 48.216 -24.913 1.00 6.78 C\nATOM 2373 N TYR H 90 75.651 46.994 -23.682 1.00 10.24 N\nATOM 2374 CA TYR H 90 76.818 46.782 -22.827 1.00 8.40 C\nATOM 2375 C TYR H 90 77.306 48.090 -22.268 1.00 5.82 C\nATOM 2376 O TYR H 90 77.545 49.028 -23.007 1.00 4.01 O\nATOM 2377 CB TYR H 90 77.941 46.138 -23.615 1.00 10.38 C\nATOM 2378 CG TYR H 90 77.650 44.736 -24.024 1.00 9.27 C\nATOM 2379 CD1 TYR H 90 76.921 44.461 -25.190 1.00 5.93 C\nATOM 2380 CD2 TYR H 90 78.061 43.676 -23.221 1.00 6.81 C\nATOM 2381 CE1 TYR H 90 76.614 43.152 -25.548 1.00 9.43 C\nATOM 2382 CE2 TYR H 90 77.776 42.382 -23.553 1.00 9.80 C\nATOM 2383 CZ TYR H 90 77.053 42.112 -24.713 1.00 8.61 C\nATOM 2384 OH TYR H 90 76.793 40.799 -25.011 1.00 8.78 O\nATOM 2385 N TYR H 91 77.470 48.122 -20.953 1.00 6.89 N\nATOM 2386 CA TYR H 91 77.904 49.304 -20.245 1.00 8.68 C\nATOM 2387 C TYR H 91 79.236 49.091 -19.597 1.00 8.97 C\nATOM 2388 O TYR H 91 79.538 48.003 -19.163 1.00 10.03 O\nATOM 2389 CB TYR H 91 76.947 49.617 -19.081 1.00 10.33 C\nATOM 2390 CG TYR H 91 75.537 50.004 -19.469 1.00 10.15 C\nATOM 2391 CD1 TYR H 91 75.219 51.329 -19.763 1.00 9.34 C\nATOM 2392 CD2 TYR H 91 74.522 49.041 -19.546 1.00 12.31 C\nATOM 2393 CE1 TYR H 91 73.917 51.695 -20.132 1.00 12.50 C\nATOM 2394 CE2 TYR H 91 73.212 49.394 -19.912 1.00 11.89 C\nATOM 2395 CZ TYR H 91 72.926 50.713 -20.210 1.00 11.70 C\nATOM 2396 OH TYR H 91 71.669 51.048 -20.649 1.00 11.54 O\nATOM 2397 N CYS H 92 80.050 50.140 -19.566 1.00 11.11 N\nATOM 2398 CA CYS H 92 81.282 50.066 -18.816 1.00 10.24 C\nATOM 2399 C CYS H 92 80.981 51.076 -17.710 1.00 12.11 C\nATOM 2400 O CYS H 92 80.101 51.955 -17.873 1.00 4.56 O\nATOM 2401 CB CYS H 92 82.471 50.543 -19.628 1.00 7.81 C\nATOM 2402 SG CYS H 92 82.230 52.226 -20.189 1.00 10.99 S\nATOM 2403 N ASN H 93 81.555 50.862 -16.535 1.00 8.22 N\nATOM 2404 CA ASN H 93 81.368 51.814 -15.472 1.00 9.95 C\nATOM 2405 C ASN H 93 82.641 51.799 -14.633 1.00 8.01 C\nATOM 2406 O ASN H 93 83.512 50.978 -14.884 1.00 10.83 O\nATOM 2407 CB ASN H 93 80.106 51.494 -14.669 1.00 11.02 C\nATOM 2408 CG ASN H 93 80.108 50.106 -14.119 1.00 17.21 C\nATOM 2409 OD1 ASN H 93 81.165 49.548 -13.812 1.00 20.09 O\nATOM 2410 ND2 ASN H 93 78.914 49.518 -13.973 1.00 14.88 N\nATOM 2411 N ALA H 94 82.781 52.722 -13.686 1.00 8.75 N\nATOM 2412 CA ALA H 94 83.999 52.776 -12.882 1.00 6.22 C\nATOM 2413 C ALA H 94 83.759 53.029 -11.424 1.00 6.70 C\nATOM 2414 O ALA H 94 82.845 53.741 -11.072 1.00 9.09 O\nATOM 2415 CB ALA H 94 84.924 53.855 -13.423 1.00 11.43 C\nATOM 2416 N GLY H 95 84.642 52.492 -10.589 1.00 3.63 N\nATOM 2417 CA GLY H 95 84.562 52.701 -9.160 1.00 3.46 C\nATOM 2418 C GLY H 95 85.958 52.612 -8.587 1.00 7.36 C\nATOM 2419 O GLY H 95 86.807 51.936 -9.160 1.00 6.84 O\nATOM 2420 N HIS H 96 86.220 53.345 -7.517 1.00 8.29 N\nATOM 2421 CA HIS H 96 87.517 53.360 -6.848 1.00 10.42 C\nATOM 2422 C HIS H 96 88.009 51.948 -6.583 1.00 9.82 C\nATOM 2423 O HIS H 96 87.257 51.077 -6.130 1.00 7.76 O\nATOM 2424 CB HIS H 96 87.408 54.134 -5.524 1.00 15.41 C\nATOM 2425 CG HIS H 96 87.175 55.594 -5.699 1.00 17.52 C\nATOM 2426 ND1 HIS H 96 86.083 56.254 -5.157 1.00 19.14 N\nATOM 2427 CD2 HIS H 96 87.879 56.535 -6.372 1.00 17.50 C\nATOM 2428 CE1 HIS H 96 86.130 57.530 -5.488 1.00 21.02 C\nATOM 2429 NE2 HIS H 96 87.213 57.733 -6.230 1.00 23.52 N\nATOM 2430 N ASP H 97 89.270 51.700 -6.893 1.00 4.85 N\nATOM 2431 CA ASP H 97 89.834 50.380 -6.679 1.00 7.34 C\nATOM 2432 C ASP H 97 89.728 49.865 -5.250 1.00 6.32 C\nATOM 2433 O ASP H 97 89.530 48.661 -5.043 1.00 7.92 O\nATOM 2434 CB ASP H 97 91.284 50.289 -7.223 1.00 7.90 C\nATOM 2435 CG ASP H 97 92.243 51.332 -6.633 1.00 11.55 C\nATOM 2436 OD1 ASP H 97 91.878 52.129 -5.734 1.00 4.06 O\nATOM 2437 OD2 ASP H 97 93.402 51.328 -7.090 1.00 9.89 O\nATOM 2438 N TYR H 98 89.792 50.767 -4.271 1.00 7.16 N\nATOM 2439 CA TYR H 98 89.680 50.385 -2.857 1.00 7.62 C\nATOM 2440 C TYR H 98 88.238 50.291 -2.365 1.00 9.46 C\nATOM 2441 O TYR H 98 88.003 49.937 -1.211 1.00 9.17 O\nATOM 2442 CB TYR H 98 90.436 51.367 -1.952 1.00 9.61 C\nATOM 2443 CG TYR H 98 89.978 52.801 -2.081 1.00 6.36 C\nATOM 2444 CD1 TYR H 98 90.519 53.621 -3.063 1.00 6.64 C\nATOM 2445 CD2 TYR H 98 88.960 53.303 -1.292 1.00 9.10 C\nATOM 2446 CE1 TYR H 98 90.060 54.882 -3.276 1.00 12.42 C\nATOM 2447 CE2 TYR H 98 88.469 54.591 -1.503 1.00 9.68 C\nATOM 2448 CZ TYR H 98 89.033 55.375 -2.505 1.00 11.24 C\nATOM 2449 OH TYR H 98 88.576 56.645 -2.768 1.00 10.03 O\nATOM 2450 N ASP H 99 87.301 50.583 -3.263 1.00 8.87 N\nATOM 2451 CA ASP H 99 85.867 50.601 -2.952 1.00 10.21 C\nATOM 2452 C ASP H 99 85.213 49.255 -3.229 1.00 8.51 C\nATOM 2453 O ASP H 99 85.476 48.619 -4.266 1.00 4.56 O\nATOM 2454 CB ASP H 99 85.208 51.740 -3.746 1.00 10.95 C\nATOM 2455 CG ASP H 99 83.717 51.896 -3.446 1.00 16.59 C\nATOM 2456 OD1 ASP H 99 82.907 51.161 -4.032 1.00 17.40 O\nATOM 2457 OD2 ASP H 99 83.362 52.784 -2.642 1.00 18.51 O\nATOM 2458 N ARG H 100 84.330 48.844 -2.321 1.00 8.45 N\nATOM 2459 CA ARG H 100 83.641 47.556 -2.433 1.00 8.64 C\nATOM 2460 C ARG H 100 82.790 47.312 -3.682 1.00 9.58 C\nATOM 2461 O ARG H 100 82.677 46.162 -4.146 1.00 8.09 O\nATOM 2462 CB ARG H 100 82.837 47.260 -1.154 1.00 7.04 C\nATOM 2463 CG ARG H 100 83.712 47.007 0.066 1.00 7.07 C\nATOM 2464 CD ARG H 100 82.905 46.833 1.353 1.00 10.47 C\nATOM 2465 NE ARG H 100 82.160 45.573 1.405 1.00 11.15 N\nATOM 2466 CZ ARG H 100 81.165 45.335 2.265 1.00 14.61 C\nATOM 2467 NH1 ARG H 100 80.805 46.272 3.134 1.00 12.99 N\nATOM 2468 NH2 ARG H 100 80.497 44.183 2.225 1.00 6.92 N\nATOM 2469 N GLY H 100A 82.184 48.371 -4.219 1.00 10.81 N\nATOM 2470 CA GLY H 100A 81.378 48.184 -5.403 1.00 9.25 C\nATOM 2471 C GLY H 100A 80.400 49.256 -5.843 1.00 8.45 C\nATOM 2472 O GLY H 100A 79.470 48.959 -6.606 1.00 11.83 O\nATOM 2473 N ARG H 100B 80.553 50.472 -5.349 1.00 8.26 N\nATOM 2474 CA ARG H 100B 79.676 51.563 -5.767 1.00 11.20 C\nATOM 2475 C ARG H 100B 80.047 51.941 -7.205 1.00 14.58 C\nATOM 2476 O ARG H 100B 81.232 52.047 -7.540 1.00 12.61 O\nATOM 2477 CB ARG H 100B 79.871 52.767 -4.868 1.00 10.95 C\nATOM 2478 CG ARG H 100B 79.518 52.542 -3.417 1.00 11.70 C\nATOM 2479 CD ARG H 100B 80.358 53.460 -2.524 1.00 13.25 C\nATOM 2480 NE ARG H 100B 80.134 54.869 -2.801 1.00 19.12 N\nATOM 2481 CZ ARG H 100B 80.927 55.855 -2.395 1.00 16.91 C\nATOM 2482 NH1 ARG H 100B 82.017 55.590 -1.703 1.00 19.97 N\nATOM 2483 NH2 ARG H 100B 80.596 57.114 -2.619 1.00 20.60 N\nATOM 2484 N PHE H 100C 79.028 52.188 -8.025 1.00 13.52 N\nATOM 2485 CA PHE H 100C 79.238 52.546 -9.432 1.00 13.71 C\nATOM 2486 C PHE H 100C 78.812 54.004 -9.696 1.00 15.19 C\nATOM 2487 O PHE H 100C 77.727 54.282 -10.227 1.00 15.51 O\nATOM 2488 CB PHE H 100C 78.444 51.612 -10.377 1.00 17.46 C\nATOM 2489 CG PHE H 100C 78.978 50.204 -10.458 1.00 18.67 C\nATOM 2490 CD1 PHE H 100C 80.320 49.969 -10.689 1.00 14.70 C\nATOM 2491 CD2 PHE H 100C 78.115 49.110 -10.349 1.00 18.97 C\nATOM 2492 CE1 PHE H 100C 80.797 48.664 -10.799 1.00 20.40 C\nATOM 2493 CE2 PHE H 100C 78.589 47.801 -10.460 1.00 22.59 C\nATOM 2494 CZ PHE H 100C 79.925 47.577 -10.690 1.00 17.99 C\nATOM 2495 N PRO H 101 79.683 54.966 -9.352 1.00 15.08 N\nATOM 2496 CA PRO H 101 79.409 56.396 -9.501 1.00 13.39 C\nATOM 2497 C PRO H 101 79.492 56.897 -10.930 1.00 15.65 C\nATOM 2498 O PRO H 101 78.914 57.923 -11.278 1.00 11.17 O\nATOM 2499 CB PRO H 101 80.493 57.029 -8.658 1.00 16.97 C\nATOM 2500 CG PRO H 101 81.588 56.070 -8.808 1.00 14.28 C\nATOM 2501 CD PRO H 101 80.930 54.765 -8.628 1.00 11.54 C\nATOM 2502 N TYR H 102 80.222 56.178 -11.772 1.00 14.58 N\nATOM 2503 CA TYR H 102 80.343 56.586 -13.166 1.00 14.61 C\nATOM 2504 C TYR H 102 80.014 55.474 -14.145 1.00 11.15 C\nATOM 2505 O TYR H 102 80.587 54.397 -14.082 1.00 10.08 O\nATOM 2506 CB TYR H 102 81.741 57.139 -13.417 1.00 23.64 C\nATOM 2507 CG TYR H 102 82.164 58.079 -12.305 1.00 31.06 C\nATOM 2508 CD1 TYR H 102 81.392 59.206 -11.992 1.00 35.08 C\nATOM 2509 CD2 TYR H 102 83.261 57.780 -11.495 1.00 35.51 C\nATOM 2510 CE1 TYR H 102 81.683 59.999 -10.886 1.00 42.39 C\nATOM 2511 CE2 TYR H 102 83.574 58.571 -10.385 1.00 42.62 C\nATOM 2512 CZ TYR H 102 82.778 59.676 -10.078 1.00 45.31 C\nATOM 2513 OH TYR H 102 83.061 60.440 -8.950 1.00 47.92 O\nATOM 2514 N TRP H 103 79.126 55.773 -15.083 1.00 8.35 N\nATOM 2515 CA TRP H 103 78.689 54.812 -16.066 1.00 8.73 C\nATOM 2516 C TRP H 103 78.760 55.414 -17.468 1.00 8.89 C\nATOM 2517 O TRP H 103 78.524 56.616 -17.658 1.00 6.26 O\nATOM 2518 CB TRP H 103 77.225 54.450 -15.822 1.00 4.20 C\nATOM 2519 CG TRP H 103 76.902 53.644 -14.597 1.00 2.00 C\nATOM 2520 CD1 TRP H 103 76.890 54.064 -13.289 1.00 2.00 C\nATOM 2521 CD2 TRP H 103 76.397 52.311 -14.597 1.00 6.02 C\nATOM 2522 NE1 TRP H 103 76.390 53.062 -12.489 1.00 6.57 N\nATOM 2523 CE2 TRP H 103 76.063 51.975 -13.267 1.00 3.08 C\nATOM 2524 CE3 TRP H 103 76.161 51.362 -15.608 1.00 8.75 C\nATOM 2525 CZ2 TRP H 103 75.529 50.733 -12.911 1.00 2.00 C\nATOM 2526 CZ3 TRP H 103 75.622 50.123 -15.254 1.00 5.25 C\nATOM 2527 CH2 TRP H 103 75.302 49.833 -13.922 1.00 8.09 C\nATOM 2528 N GLY H 104 79.092 54.574 -18.436 1.00 7.24 N\nATOM 2529 CA GLY H 104 79.095 55.006 -19.820 1.00 6.98 C\nATOM 2530 C GLY H 104 77.624 54.929 -20.250 1.00 10.39 C\nATOM 2531 O GLY H 104 76.789 54.393 -19.486 1.00 7.55 O\nATOM 2532 N GLN H 105 77.288 55.470 -21.420 1.00 7.47 N\nATOM 2533 CA GLN H 105 75.906 55.454 -21.914 1.00 7.93 C\nATOM 2534 C GLN H 105 75.428 54.125 -22.484 1.00 11.65 C\nATOM 2535 O GLN H 105 74.244 53.958 -22.800 1.00 10.70 O\nATOM 2536 CB GLN H 105 75.668 56.585 -22.924 1.00 9.31 C\nATOM 2537 CG GLN H 105 76.005 56.277 -24.372 1.00 7.90 C\nATOM 2538 CD GLN H 105 77.481 56.306 -24.661 1.00 11.34 C\nATOM 2539 OE1 GLN H 105 78.306 56.195 -23.750 1.00 7.90 O\nATOM 2540 NE2 GLN H 105 77.830 56.477 -25.938 1.00 11.91 N\nATOM 2541 N GLY H 106 76.346 53.166 -22.603 1.00 10.03 N\nATOM 2542 CA GLY H 106 76.012 51.859 -23.142 1.00 4.38 C\nATOM 2543 C GLY H 106 76.203 51.745 -24.641 1.00 5.00 C\nATOM 2544 O GLY H 106 76.208 52.737 -25.356 1.00 7.44 O\nATOM 2545 N THR H 107 76.457 50.516 -25.098 1.00 4.50 N\nATOM 2546 CA THR H 107 76.623 50.234 -26.511 1.00 6.30 C\nATOM 2547 C THR H 107 75.718 49.052 -26.854 1.00 6.79 C\nATOM 2548 O THR H 107 75.830 47.967 -26.273 1.00 3.44 O\nATOM 2549 CB THR H 107 78.059 49.856 -26.858 1.00 7.40 C\nATOM 2550 OG1 THR H 107 78.912 50.972 -26.568 1.00 9.58 O\nATOM 2551 CG2 THR H 107 78.163 49.494 -28.338 1.00 6.21 C\nATOM 2552 N LEU H 108 74.851 49.256 -27.833 1.00 6.67 N\nATOM 2553 CA LEU H 108 73.932 48.186 -28.248 1.00 9.05 C\nATOM 2554 C LEU H 108 74.626 47.309 -29.296 1.00 6.96 C\nATOM 2555 O LEU H 108 75.162 47.821 -30.278 1.00 6.24 O\nATOM 2556 CB LEU H 108 72.625 48.774 -28.840 1.00 9.07 C\nATOM 2557 CG LEU H 108 71.669 47.787 -29.553 1.00 10.50 C\nATOM 2558 CD1 LEU H 108 71.225 46.713 -28.570 1.00 10.27 C\nATOM 2559 CD2 LEU H 108 70.433 48.520 -30.118 1.00 8.40 C\nATOM 2560 N VAL H 109 74.711 46.012 -29.005 1.00 6.25 N\nATOM 2561 CA VAL H 109 75.296 45.064 -29.926 1.00 5.39 C\nATOM 2562 C VAL H 109 74.190 44.130 -30.395 1.00 6.71 C\nATOM 2563 O VAL H 109 73.539 43.491 -29.574 1.00 6.59 O\nATOM 2564 CB VAL H 109 76.409 44.230 -29.255 1.00 7.32 C\nATOM 2565 CG1 VAL H 109 76.979 43.224 -30.254 1.00 6.75 C\nATOM 2566 CG2 VAL H 109 77.545 45.161 -28.789 1.00 3.64 C\nATOM 2567 N THR H 110 73.971 44.054 -31.704 1.00 5.44 N\nATOM 2568 CA THR H 110 72.934 43.179 -32.265 1.00 9.16 C\nATOM 2569 C THR H 110 73.576 42.076 -33.114 1.00 9.46 C\nATOM 2570 O THR H 110 74.230 42.368 -34.118 1.00 10.02 O\nATOM 2571 CB THR H 110 71.918 43.956 -33.139 1.00 7.44 C\nATOM 2572 OG1 THR H 110 71.323 45.000 -32.358 1.00 12.40 O\nATOM 2573 CG2 THR H 110 70.803 43.017 -33.603 1.00 9.36 C\nATOM 2574 N VAL H 111 73.444 40.828 -32.659 1.00 8.97 N\nATOM 2575 CA VAL H 111 74.008 39.668 -33.350 1.00 9.71 C\nATOM 2576 C VAL H 111 72.951 38.858 -34.109 1.00 9.88 C\nATOM 2577 O VAL H 111 71.897 38.507 -33.571 1.00 8.03 O\nATOM 2578 CB VAL H 111 74.716 38.717 -32.366 1.00 8.11 C\nATOM 2579 CG1 VAL H 111 75.481 37.673 -33.127 1.00 10.19 C\nATOM 2580 CG2 VAL H 111 75.675 39.489 -31.468 1.00 10.46 C\nATOM 2581 N SER H 112 73.240 38.570 -35.373 1.00 11.51 N\nATOM 2582 CA SER H 112 72.328 37.798 -36.212 1.00 11.15 C\nATOM 2583 C SER H 112 73.048 37.160 -37.399 1.00 13.72 C\nATOM 2584 O SER H 112 74.042 37.694 -37.873 1.00 11.40 O\nATOM 2585 CB SER H 112 71.220 38.712 -36.730 1.00 12.57 C\nATOM 2586 OG SER H 112 70.361 38.029 -37.621 1.00 17.93 O\nATOM 2587 N ALA H 113 72.606 35.979 -37.830 1.00 13.72 N\nATOM 2588 CA ALA H 113 73.222 35.310 -38.996 1.00 15.53 C\nATOM 2589 C ALA H 113 72.526 35.654 -40.321 1.00 15.26 C\nATOM 2590 O ALA H 113 72.878 35.118 -41.366 1.00 15.61 O\nATOM 2591 CB ALA H 113 73.250 33.794 -38.800 1.00 18.54 C\nATOM 2592 N ALA H 114 71.532 36.538 -40.251 1.00 11.41 N\nATOM 2593 CA ALA H 114 70.749 36.991 -41.391 1.00 13.02 C\nATOM 2594 C ALA H 114 71.540 37.850 -42.371 1.00 14.54 C\nATOM 2595 O ALA H 114 72.534 38.464 -41.991 1.00 15.37 O\nATOM 2596 CB ALA H 114 69.581 37.799 -40.864 1.00 12.73 C\nATOM 2597 N LYS H 115 71.083 37.905 -43.619 1.00 13.57 N\nATOM 2598 CA LYS H 115 71.735 38.728 -44.653 1.00 14.87 C\nATOM 2599 C LYS H 115 70.908 39.997 -44.769 1.00 15.20 C\nATOM 2600 O LYS H 115 69.748 39.994 -44.371 1.00 16.54 O\nATOM 2601 CB LYS H 115 71.706 38.018 -46.003 1.00 16.93 C\nATOM 2602 CG LYS H 115 72.411 36.679 -46.041 1.00 24.58 C\nATOM 2603 CD LYS H 115 73.902 36.842 -45.715 1.00 30.30 C\nATOM 2604 CE LYS H 115 74.687 35.559 -46.014 1.00 32.60 C\nATOM 2605 NZ LYS H 115 74.783 35.310 -47.480 1.00 33.00 N\nATOM 2606 N THR H 116 71.459 41.093 -45.312 1.00 15.91 N\nATOM 2607 CA THR H 116 70.632 42.297 -45.426 1.00 15.12 C\nATOM 2608 C THR H 116 69.565 42.040 -46.492 1.00 13.66 C\nATOM 2609 O THR H 116 69.842 41.450 -47.535 1.00 10.37 O\nATOM 2610 CB THR H 116 71.430 43.618 -45.618 1.00 18.68 C\nATOM 2611 OG1 THR H 116 71.206 44.179 -46.919 1.00 21.85 O\nATOM 2612 CG2 THR H 116 72.868 43.380 -45.384 1.00 11.17 C\nATOM 2613 N THR H 117 68.322 42.352 -46.122 1.00 12.70 N\nATOM 2614 CA THR H 117 67.131 42.107 -46.932 1.00 9.08 C\nATOM 2615 C THR H 117 66.253 43.362 -46.907 1.00 9.08 C\nATOM 2616 O THR H 117 66.004 43.914 -45.846 1.00 9.58 O\nATOM 2617 CB THR H 117 66.359 40.906 -46.303 1.00 7.34 C\nATOM 2618 OG1 THR H 117 67.262 39.795 -46.138 1.00 7.52 O\nATOM 2619 CG2 THR H 117 65.183 40.461 -47.172 1.00 6.08 C\nATOM 2620 N PRO H 118 65.822 43.845 -48.082 1.00 9.05 N\nATOM 2621 CA PRO H 118 64.923 44.990 -48.206 1.00 9.17 C\nATOM 2622 C PRO H 118 63.523 44.614 -47.714 1.00 7.10 C\nATOM 2623 O PRO H 118 63.137 43.443 -47.767 1.00 3.99 O\nATOM 2624 CB PRO H 118 64.917 45.263 -49.718 1.00 8.31 C\nATOM 2625 CG PRO H 118 65.005 43.925 -50.281 1.00 5.19 C\nATOM 2626 CD PRO H 118 66.092 43.262 -49.417 1.00 9.29 C\nATOM 2627 N PRO H 119 62.747 45.588 -47.244 1.00 10.87 N\nATOM 2628 CA PRO H 119 61.437 45.236 -46.707 1.00 11.43 C\nATOM 2629 C PRO H 119 60.355 45.217 -47.785 1.00 14.18 C\nATOM 2630 O PRO H 119 60.528 45.782 -48.861 1.00 13.72 O\nATOM 2631 CB PRO H 119 61.175 46.365 -45.717 1.00 11.79 C\nATOM 2632 CG PRO H 119 61.705 47.563 -46.473 1.00 13.37 C\nATOM 2633 CD PRO H 119 63.019 47.029 -47.057 1.00 10.13 C\nATOM 2634 N SER H 120 59.266 44.495 -47.496 1.00 13.23 N\nATOM 2635 CA SER H 120 58.082 44.462 -48.342 1.00 8.85 C\nATOM 2636 C SER H 120 57.141 45.406 -47.598 1.00 8.88 C\nATOM 2637 O SER H 120 57.009 45.298 -46.380 1.00 12.04 O\nATOM 2638 CB SER H 120 57.498 43.054 -48.376 1.00 10.49 C\nATOM 2639 OG SER H 120 58.390 42.153 -48.992 1.00 14.61 O\nATOM 2640 N VAL H 121 56.531 46.353 -48.304 1.00 9.18 N\nATOM 2641 CA VAL H 121 55.634 47.336 -47.687 1.00 7.07 C\nATOM 2642 C VAL H 121 54.192 47.096 -48.180 1.00 8.72 C\nATOM 2643 O VAL H 121 53.906 47.151 -49.378 1.00 11.95 O\nATOM 2644 CB VAL H 121 56.074 48.774 -48.031 1.00 8.09 C\nATOM 2645 CG1 VAL H 121 55.184 49.802 -47.328 1.00 4.70 C\nATOM 2646 CG2 VAL H 121 57.527 48.990 -47.637 1.00 2.00 C\nATOM 2647 N TYR H 122 53.310 46.752 -47.253 1.00 11.08 N\nATOM 2648 CA TYR H 122 51.907 46.484 -47.579 1.00 10.54 C\nATOM 2649 C TYR H 122 50.963 47.559 -47.069 1.00 7.25 C\nATOM 2650 O TYR H 122 51.073 48.008 -45.922 1.00 8.48 O\nATOM 2651 CB TYR H 122 51.491 45.135 -47.007 1.00 7.16 C\nATOM 2652 CG TYR H 122 52.389 44.014 -47.453 1.00 11.92 C\nATOM 2653 CD1 TYR H 122 52.462 43.645 -48.799 1.00 7.97 C\nATOM 2654 CD2 TYR H 122 53.171 43.323 -46.540 1.00 10.10 C\nATOM 2655 CE1 TYR H 122 53.284 42.610 -49.216 1.00 10.37 C\nATOM 2656 CE2 TYR H 122 54.000 42.283 -46.960 1.00 8.01 C\nATOM 2657 CZ TYR H 122 54.045 41.940 -48.293 1.00 10.35 C\nATOM 2658 OH TYR H 122 54.813 40.883 -48.702 1.00 12.63 O\nATOM 2659 N PRO H 123 50.027 48.003 -47.923 1.00 7.48 N\nATOM 2660 CA PRO H 123 49.097 49.048 -47.520 1.00 7.16 C\nATOM 2661 C PRO H 123 47.989 48.439 -46.647 1.00 10.26 C\nATOM 2662 O PRO H 123 47.562 47.305 -46.862 1.00 10.27 O\nATOM 2663 CB PRO H 123 48.591 49.560 -48.859 1.00 9.73 C\nATOM 2664 CG PRO H 123 48.501 48.317 -49.694 1.00 9.76 C\nATOM 2665 CD PRO H 123 49.753 47.546 -49.303 1.00 7.98 C\nATOM 2666 N LEU H 124 47.613 49.186 -45.612 1.00 12.75 N\nATOM 2667 CA LEU H 124 46.581 48.786 -44.667 1.00 13.76 C\nATOM 2668 C LEU H 124 45.437 49.767 -44.837 1.00 14.54 C\nATOM 2669 O LEU H 124 45.475 50.883 -44.304 1.00 10.27 O\nATOM 2670 CB LEU H 124 47.135 48.858 -43.249 1.00 10.76 C\nATOM 2671 CG LEU H 124 47.777 47.652 -42.557 1.00 11.49 C\nATOM 2672 CD1 LEU H 124 48.335 46.702 -43.522 1.00 8.79 C\nATOM 2673 CD2 LEU H 124 48.811 48.139 -41.515 1.00 5.49 C\nATOM 2674 N ALA H 125 44.459 49.359 -45.642 1.00 16.02 N\nATOM 2675 CA ALA H 125 43.284 50.170 -45.934 1.00 16.91 C\nATOM 2676 C ALA H 125 42.067 49.545 -45.287 1.00 18.79 C\nATOM 2677 O ALA H 125 41.971 48.324 -45.172 1.00 18.35 O\nATOM 2678 CB ALA H 125 43.077 50.259 -47.438 1.00 15.61 C\nATOM 2679 N PRO H 126 41.111 50.377 -44.864 1.00 24.13 N\nATOM 2680 CA PRO H 126 39.968 49.794 -44.148 1.00 28.70 C\nATOM 2681 C PRO H 126 38.916 49.212 -45.108 1.00 30.95 C\nATOM 2682 O PRO H 126 38.654 49.798 -46.170 1.00 32.21 O\nATOM 2683 CB PRO H 126 39.452 50.977 -43.331 1.00 27.75 C\nATOM 2684 CG PRO H 126 39.703 52.149 -44.240 1.00 24.12 C\nATOM 2685 CD PRO H 126 41.036 51.850 -44.904 1.00 22.65 C\nATOM 2686 N GLY H 127 38.374 48.034 -44.761 1.00 34.12 N\nATOM 2687 CA GLY H 127 37.341 47.385 -45.577 1.00 35.23 C\nATOM 2688 C GLY H 127 36.125 48.275 -45.831 1.00 34.87 C\nATOM 2689 O GLY H 127 35.915 49.254 -45.109 1.00 37.09 O\nATOM 2690 N SER H 128 35.326 47.956 -46.847 0.00 33.20 N\nATOM 2691 CA SER H 128 34.148 48.772 -47.162 0.00 32.00 C\nATOM 2692 C SER H 128 32.946 48.467 -46.267 0.00 30.83 C\nATOM 2693 O SER H 128 31.875 48.090 -46.749 0.00 30.86 O\nATOM 2694 CB SER H 128 33.759 48.631 -48.641 0.00 31.30 C\nATOM 2695 OG SER H 128 33.265 47.334 -48.931 0.00 30.79 O\nATOM 2696 N ALA H 129 33.131 48.639 -44.962 0.00 30.21 N\nATOM 2697 CA ALA H 129 32.068 48.393 -43.991 0.00 29.57 C\nATOM 2698 C ALA H 129 31.219 49.648 -43.814 0.00 28.58 C\nATOM 2699 O ALA H 129 31.640 50.610 -43.166 0.00 28.91 O\nATOM 2700 CB ALA H 129 32.670 47.960 -42.658 0.00 29.19 C\nATOM 2701 N ALA H 130 30.026 49.637 -44.407 0.00 29.23 N\nATOM 2702 CA ALA H 130 29.109 50.768 -44.319 0.00 28.22 C\nATOM 2703 C ALA H 130 28.473 50.857 -42.932 0.00 28.14 C\nATOM 2704 O ALA H 130 27.414 50.277 -42.686 0.00 28.09 O\nATOM 2705 CB ALA H 130 28.033 50.652 -45.392 0.00 28.78 C\nATOM 2706 N GLN H 131 29.125 51.592 -42.039 0.00 27.53 N\nATOM 2707 CA GLN H 131 28.639 51.756 -40.673 0.00 28.21 C\nATOM 2708 C GLN H 131 28.707 53.204 -40.181 0.00 28.34 C\nATOM 2709 O GLN H 131 28.408 53.475 -39.016 0.00 28.34 O\nATOM 2710 CB GLN H 131 29.425 50.853 -39.715 0.00 27.17 C\nATOM 2711 CG GLN H 131 29.278 49.362 -39.982 0.00 26.00 C\nATOM 2712 CD GLN H 131 30.028 48.520 -38.974 0.00 25.50 C\nATOM 2713 OE1 GLN H 131 29.490 48.164 -37.926 0.00 25.07 O\nATOM 2714 NE2 GLN H 131 31.280 48.203 -39.279 0.00 25.21 N\nATOM 2715 N THR H 132 29.091 54.122 -41.068 0.00 29.04 N\nATOM 2716 CA THR H 132 29.215 55.556 -40.767 0.00 30.26 C\nATOM 2717 C THR H 132 30.077 55.874 -39.544 0.00 30.44 C\nATOM 2718 O THR H 132 29.736 55.502 -38.417 0.00 31.06 O\nATOM 2719 CB THR H 132 27.836 56.249 -40.607 0.00 29.25 C\nATOM 2720 OG1 THR H 132 27.151 55.729 -39.461 0.00 28.78 O\nATOM 2721 CG2 THR H 132 26.984 56.031 -41.845 0.00 28.58 C\nATOM 2722 N ASN H 133 31.174 56.596 -39.759 0.00 31.58 N\nATOM 2723 CA ASN H 133 32.079 56.952 -38.668 0.00 33.13 C\nATOM 2724 C ASN H 133 32.922 58.185 -38.979 0.00 33.27 C\nATOM 2725 O ASN H 133 33.046 58.605 -40.129 0.00 32.77 O\nATOM 2726 CB ASN H 133 32.995 55.767 -38.332 0.00 35.65 C\nATOM 2727 CG ASN H 133 33.886 56.031 -37.134 0.00 37.49 C\nATOM 2728 OD1 ASN H 133 35.073 56.326 -37.281 0.00 39.31 O\nATOM 2729 ND2 ASN H 133 33.318 55.935 -35.939 0.00 39.49 N\nATOM 2730 N SER H 134 33.505 58.746 -37.923 1.00 34.17 N\nATOM 2731 CA SER H 134 34.358 59.936 -38.013 1.00 34.64 C\nATOM 2732 C SER H 134 35.806 59.564 -38.436 1.00 35.33 C\nATOM 2733 O SER H 134 35.980 58.821 -39.419 1.00 40.54 O\nATOM 2734 CB SER H 134 34.348 60.674 -36.672 1.00 32.51 C\nATOM 2735 OG SER H 134 34.842 61.987 -36.819 1.00 32.22 O\nATOM 2736 N MET H 135 36.824 60.020 -37.682 1.00 28.60 N\nATOM 2737 CA MET H 135 38.249 59.776 -37.991 1.00 21.22 C\nATOM 2738 C MET H 135 38.550 58.448 -38.666 1.00 19.12 C\nATOM 2739 O MET H 135 37.899 57.448 -38.372 1.00 17.56 O\nATOM 2740 CB MET H 135 39.091 59.829 -36.711 1.00 18.98 C\nATOM 2741 CG MET H 135 38.991 61.096 -35.912 1.00 16.88 C\nATOM 2742 SD MET H 135 40.181 62.280 -36.419 1.00 23.25 S\nATOM 2743 CE MET H 135 39.144 63.687 -36.784 1.00 20.29 C\nATOM 2744 N VAL H 136 39.513 58.440 -39.588 1.00 14.67 N\nATOM 2745 CA VAL H 136 39.877 57.187 -40.234 1.00 16.14 C\nATOM 2746 C VAL H 136 41.377 56.882 -39.975 1.00 13.22 C\nATOM 2747 O VAL H 136 42.217 57.788 -39.946 1.00 15.22 O\nATOM 2748 CB VAL H 136 39.529 57.196 -41.761 1.00 13.00 C\nATOM 2749 CG1 VAL H 136 40.403 58.179 -42.513 1.00 14.29 C\nATOM 2750 CG2 VAL H 136 39.654 55.803 -42.336 1.00 14.90 C\nATOM 2751 N THR H 137 41.682 55.618 -39.700 1.00 14.70 N\nATOM 2752 CA THR H 137 43.061 55.189 -39.461 1.00 11.97 C\nATOM 2753 C THR H 137 43.556 54.298 -40.626 1.00 10.63 C\nATOM 2754 O THR H 137 42.869 53.353 -41.059 1.00 5.41 O\nATOM 2755 CB THR H 137 43.182 54.448 -38.098 1.00 11.71 C\nATOM 2756 OG1 THR H 137 42.959 55.387 -37.037 1.00 11.75 O\nATOM 2757 CG2 THR H 137 44.586 53.826 -37.936 1.00 9.00 C\nATOM 2758 N LEU H 138 44.694 54.696 -41.199 1.00 7.03 N\nATOM 2759 CA LEU H 138 45.329 53.966 -42.300 1.00 9.51 C\nATOM 2760 C LEU H 138 46.675 53.455 -41.772 1.00 5.96 C\nATOM 2761 O LEU H 138 47.112 53.890 -40.701 1.00 7.65 O\nATOM 2762 CB LEU H 138 45.532 54.881 -43.516 1.00 6.50 C\nATOM 2763 CG LEU H 138 44.318 55.704 -43.985 1.00 5.48 C\nATOM 2764 CD1 LEU H 138 44.187 56.946 -43.159 1.00 11.04 C\nATOM 2765 CD2 LEU H 138 44.498 56.133 -45.395 1.00 14.69 C\nATOM 2766 N GLY H 139 47.290 52.509 -42.465 1.00 9.43 N\nATOM 2767 CA GLY H 139 48.570 52.023 -41.999 1.00 5.77 C\nATOM 2768 C GLY H 139 49.384 51.395 -43.098 1.00 10.34 C\nATOM 2769 O GLY H 139 48.905 51.256 -44.237 1.00 7.90 O\nATOM 2770 N CYS H 140 50.640 51.075 -42.760 1.00 8.81 N\nATOM 2771 CA CYS H 140 51.570 50.386 -43.650 1.00 8.92 C\nATOM 2772 C CYS H 140 52.310 49.337 -42.816 1.00 6.77 C\nATOM 2773 O CYS H 140 52.713 49.618 -41.688 1.00 8.18 O\nATOM 2774 CB CYS H 140 52.577 51.351 -44.272 1.00 8.93 C\nATOM 2775 SG CYS H 140 51.929 52.174 -45.759 1.00 17.86 S\nATOM 2776 N LEU H 141 52.367 48.111 -43.333 1.00 5.27 N\nATOM 2777 CA LEU H 141 53.041 46.982 -42.696 1.00 4.33 C\nATOM 2778 C LEU H 141 54.364 46.883 -43.438 1.00 4.95 C\nATOM 2779 O LEU H 141 54.363 46.803 -44.654 1.00 2.82 O\nATOM 2780 CB LEU H 141 52.281 45.689 -42.982 1.00 4.33 C\nATOM 2781 CG LEU H 141 52.279 44.429 -42.096 1.00 7.08 C\nATOM 2782 CD1 LEU H 141 52.152 43.231 -42.987 1.00 10.43 C\nATOM 2783 CD2 LEU H 141 53.444 44.285 -41.179 1.00 7.20 C\nATOM 2784 N VAL H 142 55.471 46.955 -42.700 1.00 6.90 N\nATOM 2785 CA VAL H 142 56.816 46.837 -43.264 1.00 8.78 C\nATOM 2786 C VAL H 142 57.325 45.510 -42.734 1.00 7.58 C\nATOM 2787 O VAL H 142 57.524 45.321 -41.531 1.00 8.70 O\nATOM 2788 CB VAL H 142 57.734 48.005 -42.810 1.00 9.66 C\nATOM 2789 CG1 VAL H 142 59.025 48.001 -43.621 1.00 7.42 C\nATOM 2790 CG2 VAL H 142 57.005 49.314 -42.972 1.00 6.71 C\nATOM 2791 N LYS H 143 57.571 44.591 -43.648 1.00 5.52 N\nATOM 2792 CA LYS H 143 57.943 43.257 -43.247 1.00 6.58 C\nATOM 2793 C LYS H 143 59.114 42.587 -43.934 1.00 6.95 C\nATOM 2794 O LYS H 143 59.370 42.833 -45.098 1.00 8.24 O\nATOM 2795 CB LYS H 143 56.694 42.393 -43.470 1.00 10.12 C\nATOM 2796 CG LYS H 143 56.708 41.019 -42.891 1.00 10.33 C\nATOM 2797 CD LYS H 143 55.360 40.386 -43.123 1.00 14.03 C\nATOM 2798 CE LYS H 143 55.158 39.149 -42.273 1.00 12.11 C\nATOM 2799 NZ LYS H 143 55.893 37.982 -42.795 1.00 9.36 N\nATOM 2800 N GLY H 144 59.799 41.738 -43.180 1.00 3.76 N\nATOM 2801 CA GLY H 144 60.881 40.925 -43.708 1.00 6.09 C\nATOM 2802 C GLY H 144 62.194 41.590 -44.057 1.00 8.34 C\nATOM 2803 O GLY H 144 62.850 41.182 -45.016 1.00 8.81 O\nATOM 2804 N TYR H 145 62.586 42.591 -43.283 1.00 7.29 N\nATOM 2805 CA TYR H 145 63.840 43.271 -43.552 1.00 5.35 C\nATOM 2806 C TYR H 145 64.915 43.020 -42.486 1.00 5.68 C\nATOM 2807 O TYR H 145 64.634 42.568 -41.372 1.00 8.01 O\nATOM 2808 CB TYR H 145 63.590 44.768 -43.699 1.00 2.92 C\nATOM 2809 CG TYR H 145 63.137 45.454 -42.424 1.00 7.18 C\nATOM 2810 CD1 TYR H 145 61.791 45.489 -42.069 1.00 4.62 C\nATOM 2811 CD2 TYR H 145 64.060 46.049 -41.568 1.00 2.00 C\nATOM 2812 CE1 TYR H 145 61.375 46.088 -40.905 1.00 3.92 C\nATOM 2813 CE2 TYR H 145 63.642 46.657 -40.398 1.00 6.47 C\nATOM 2814 CZ TYR H 145 62.301 46.658 -40.070 1.00 3.99 C\nATOM 2815 OH TYR H 145 61.900 47.187 -38.870 1.00 6.85 O\nATOM 2816 N PHE H 146 66.163 43.282 -42.871 1.00 8.59 N\nATOM 2817 CA PHE H 146 67.321 43.149 -41.988 1.00 4.54 C\nATOM 2818 C PHE H 146 68.426 43.973 -42.622 1.00 5.11 C\nATOM 2819 O PHE H 146 68.578 43.982 -43.853 1.00 5.49 O\nATOM 2820 CB PHE H 146 67.790 41.700 -41.838 1.00 8.78 C\nATOM 2821 CG PHE H 146 68.960 41.539 -40.904 1.00 6.45 C\nATOM 2822 CD1 PHE H 146 70.260 41.697 -41.354 1.00 12.19 C\nATOM 2823 CD2 PHE H 146 68.753 41.335 -39.563 1.00 10.33 C\nATOM 2824 CE1 PHE H 146 71.325 41.661 -40.462 1.00 11.87 C\nATOM 2825 CE2 PHE H 146 69.826 41.294 -38.650 1.00 10.49 C\nATOM 2826 CZ PHE H 146 71.106 41.465 -39.097 1.00 9.90 C\nATOM 2827 N PRO H 147 69.173 44.729 -41.795 1.00 3.48 N\nATOM 2828 CA PRO H 147 68.963 44.922 -40.356 1.00 3.20 C\nATOM 2829 C PRO H 147 68.075 46.136 -40.064 1.00 6.87 C\nATOM 2830 O PRO H 147 67.440 46.667 -40.965 1.00 6.03 O\nATOM 2831 CB PRO H 147 70.362 45.262 -39.879 1.00 4.89 C\nATOM 2832 CG PRO H 147 70.841 46.172 -40.970 1.00 7.46 C\nATOM 2833 CD PRO H 147 70.393 45.433 -42.240 1.00 7.33 C\nATOM 2834 N GLU H 148 67.967 46.500 -38.784 1.00 7.02 N\nATOM 2835 CA GLU H 148 67.275 47.714 -38.414 1.00 3.98 C\nATOM 2836 C GLU H 148 68.220 48.879 -38.733 1.00 11.34 C\nATOM 2837 O GLU H 148 69.435 48.691 -38.906 1.00 8.52 O\nATOM 2838 CB GLU H 148 66.944 47.745 -36.927 1.00 7.53 C\nATOM 2839 CG GLU H 148 65.972 46.670 -36.494 1.00 2.88 C\nATOM 2840 CD GLU H 148 65.176 47.102 -35.293 1.00 14.09 C\nATOM 2841 OE1 GLU H 148 64.351 48.042 -35.432 1.00 15.40 O\nATOM 2842 OE2 GLU H 148 65.393 46.520 -34.208 1.00 14.84 O\nATOM 2843 N PRO H 149 67.660 50.081 -38.874 1.00 11.93 N\nATOM 2844 CA PRO H 149 66.215 50.298 -38.857 1.00 10.63 C\nATOM 2845 C PRO H 149 65.636 50.654 -40.215 1.00 11.10 C\nATOM 2846 O PRO H 149 66.322 50.611 -41.237 1.00 9.93 O\nATOM 2847 CB PRO H 149 66.127 51.518 -37.971 1.00 13.00 C\nATOM 2848 CG PRO H 149 67.251 52.375 -38.546 1.00 10.73 C\nATOM 2849 CD PRO H 149 68.377 51.365 -38.773 1.00 13.21 C\nATOM 2850 N VAL H 150 64.348 50.990 -40.208 1.00 11.41 N\nATOM 2851 CA VAL H 150 63.652 51.506 -41.386 1.00 6.55 C\nATOM 2852 C VAL H 150 63.034 52.766 -40.788 1.00 9.17 C\nATOM 2853 O VAL H 150 62.825 52.846 -39.569 1.00 7.24 O\nATOM 2854 CB VAL H 150 62.469 50.630 -41.922 1.00 5.58 C\nATOM 2855 CG1 VAL H 150 62.950 49.368 -42.555 1.00 3.10 C\nATOM 2856 CG2 VAL H 150 61.436 50.380 -40.812 1.00 5.03 C\nATOM 2857 N THR H 151 62.781 53.756 -41.628 1.00 5.14 N\nATOM 2858 CA THR H 151 62.138 54.974 -41.162 1.00 8.02 C\nATOM 2859 C THR H 151 60.860 55.059 -41.966 1.00 9.44 C\nATOM 2860 O THR H 151 60.798 54.598 -43.109 1.00 8.69 O\nATOM 2861 CB THR H 151 62.957 56.240 -41.449 1.00 7.33 C\nATOM 2862 OG1 THR H 151 63.188 56.346 -42.859 1.00 14.63 O\nATOM 2863 CG2 THR H 151 64.274 56.221 -40.702 1.00 10.61 C\nATOM 2864 N VAL H 152 59.810 55.579 -41.343 1.00 9.70 N\nATOM 2865 CA VAL H 152 58.568 55.716 -42.068 1.00 11.90 C\nATOM 2866 C VAL H 152 57.922 57.053 -41.772 1.00 12.50 C\nATOM 2867 O VAL H 152 57.982 57.551 -40.641 1.00 15.02 O\nATOM 2868 CB VAL H 152 57.593 54.493 -41.866 1.00 13.91 C\nATOM 2869 CG1 VAL H 152 58.058 53.558 -40.761 1.00 15.48 C\nATOM 2870 CG2 VAL H 152 56.186 54.957 -41.628 1.00 13.04 C\nATOM 2871 N THR H 153 57.508 57.722 -42.842 1.00 11.70 N\nATOM 2872 CA THR H 153 56.826 58.999 -42.739 1.00 8.49 C\nATOM 2873 C THR H 153 55.531 58.879 -43.541 1.00 9.22 C\nATOM 2874 O THR H 153 55.313 57.895 -44.253 1.00 8.08 O\nATOM 2875 CB THR H 153 57.658 60.157 -43.287 1.00 8.95 C\nATOM 2876 OG1 THR H 153 57.854 59.987 -44.685 1.00 6.78 O\nATOM 2877 CG2 THR H 153 59.011 60.247 -42.577 1.00 10.51 C\nATOM 2878 N TRP H 154 54.666 59.877 -43.395 1.00 11.76 N\nATOM 2879 CA TRP H 154 53.392 59.904 -44.103 1.00 11.59 C\nATOM 2880 C TRP H 154 53.316 61.234 -44.841 1.00 11.50 C\nATOM 2881 O TRP H 154 53.561 62.294 -44.257 1.00 11.72 O\nATOM 2882 CB TRP H 154 52.236 59.733 -43.110 1.00 9.36 C\nATOM 2883 CG TRP H 154 52.151 58.339 -42.538 1.00 8.80 C\nATOM 2884 CD1 TRP H 154 52.784 57.864 -41.412 1.00 3.34 C\nATOM 2885 CD2 TRP H 154 51.411 57.218 -43.084 1.00 3.64 C\nATOM 2886 NE1 TRP H 154 52.490 56.527 -41.243 1.00 2.35 N\nATOM 2887 CE2 TRP H 154 51.655 56.108 -42.247 1.00 2.00 C\nATOM 2888 CE3 TRP H 154 50.586 57.056 -44.203 1.00 5.91 C\nATOM 2889 CZ2 TRP H 154 51.096 54.848 -42.495 1.00 2.00 C\nATOM 2890 CZ3 TRP H 154 50.029 55.794 -44.450 1.00 6.73 C\nATOM 2891 CH2 TRP H 154 50.288 54.710 -43.605 1.00 2.39 C\nATOM 2892 N ASN H 155 53.070 61.151 -46.151 1.00 12.08 N\nATOM 2893 CA ASN H 155 52.988 62.325 -47.009 1.00 14.18 C\nATOM 2894 C ASN H 155 54.254 63.163 -46.903 1.00 11.98 C\nATOM 2895 O ASN H 155 54.216 64.383 -46.806 1.00 11.43 O\nATOM 2896 CB ASN H 155 51.705 63.128 -46.723 1.00 12.88 C\nATOM 2897 CG ASN H 155 50.486 62.426 -47.262 1.00 12.85 C\nATOM 2898 OD1 ASN H 155 50.622 61.356 -47.820 1.00 10.60 O\nATOM 2899 ND2 ASN H 155 49.290 63.036 -47.117 1.00 13.25 N\nATOM 2900 N SER H 156 55.376 62.449 -46.851 1.00 15.02 N\nATOM 2901 CA SER H 156 56.699 63.060 -46.790 1.00 18.90 C\nATOM 2902 C SER H 156 56.944 63.905 -45.562 1.00 19.78 C\nATOM 2903 O SER H 156 57.701 64.879 -45.609 1.00 23.90 O\nATOM 2904 CB SER H 156 56.954 63.890 -48.049 1.00 17.03 C\nATOM 2905 OG SER H 156 56.833 63.067 -49.186 1.00 18.22 O\nATOM 2906 N GLY H 157 56.326 63.513 -44.453 1.00 22.42 N\nATOM 2907 CA GLY H 157 56.494 64.249 -43.210 1.00 23.00 C\nATOM 2908 C GLY H 157 55.447 65.320 -42.967 1.00 23.98 C\nATOM 2909 O GLY H 157 55.430 65.931 -41.891 1.00 26.73 O\nATOM 2910 N SER H 158 54.573 65.555 -43.946 1.00 22.99 N\nATOM 2911 CA SER H 158 53.528 66.563 -43.781 1.00 21.26 C\nATOM 2912 C SER H 158 52.519 66.084 -42.730 1.00 19.36 C\nATOM 2913 O SER H 158 51.934 66.892 -42.010 1.00 19.69 O\nATOM 2914 CB SER H 158 52.842 66.881 -45.119 1.00 22.29 C\nATOM 2915 OG SER H 158 51.676 66.100 -45.297 1.00 28.71 O\nATOM 2916 N LEU H 159 52.281 64.773 -42.688 1.00 19.68 N\nATOM 2917 CA LEU H 159 51.383 64.173 -41.687 1.00 18.80 C\nATOM 2918 C LEU H 159 52.254 63.640 -40.571 1.00 17.69 C\nATOM 2919 O LEU H 159 52.785 62.534 -40.672 1.00 20.22 O\nATOM 2920 CB LEU H 159 50.565 63.004 -42.265 1.00 14.53 C\nATOM 2921 CG LEU H 159 49.409 63.269 -43.236 1.00 13.88 C\nATOM 2922 CD1 LEU H 159 48.730 61.944 -43.621 1.00 9.23 C\nATOM 2923 CD2 LEU H 159 48.424 64.236 -42.580 1.00 13.61 C\nATOM 2924 N SER H 160 52.394 64.417 -39.504 1.00 20.80 N\nATOM 2925 CA SER H 160 53.219 64.017 -38.358 1.00 22.19 C\nATOM 2926 C SER H 160 52.408 63.692 -37.119 1.00 22.33 C\nATOM 2927 O SER H 160 52.724 62.759 -36.390 1.00 25.03 O\nATOM 2928 CB SER H 160 54.240 65.105 -38.016 1.00 22.18 C\nATOM 2929 OG SER H 160 53.663 66.405 -38.119 1.00 23.98 O\nATOM 2930 N SER H 161 51.399 64.509 -36.840 1.00 23.21 N\nATOM 2931 CA SER H 161 50.556 64.267 -35.685 1.00 20.99 C\nATOM 2932 C SER H 161 49.647 63.116 -36.074 1.00 18.48 C\nATOM 2933 O SER H 161 49.287 62.963 -37.249 1.00 21.07 O\nATOM 2934 CB SER H 161 49.708 65.501 -35.365 1.00 22.97 C\nATOM 2935 OG SER H 161 48.719 65.700 -36.365 1.00 23.95 O\nATOM 2936 N GLY H 162 49.294 62.293 -35.102 1.00 18.02 N\nATOM 2937 CA GLY H 162 48.411 61.180 -35.378 1.00 13.76 C\nATOM 2938 C GLY H 162 49.059 59.908 -35.880 1.00 12.68 C\nATOM 2939 O GLY H 162 48.339 58.946 -36.169 1.00 14.35 O\nATOM 2940 N VAL H 163 50.389 59.886 -36.019 1.00 11.06 N\nATOM 2941 CA VAL H 163 51.049 58.674 -36.480 1.00 10.50 C\nATOM 2942 C VAL H 163 51.730 57.923 -35.343 1.00 13.04 C\nATOM 2943 O VAL H 163 52.202 58.522 -34.378 1.00 12.89 O\nATOM 2944 CB VAL H 163 52.010 58.892 -37.710 1.00 12.39 C\nATOM 2945 CG1 VAL H 163 52.208 60.322 -37.992 1.00 9.69 C\nATOM 2946 CG2 VAL H 163 53.349 58.143 -37.531 1.00 11.79 C\nATOM 2947 N HIS H 164 51.643 56.596 -35.426 1.00 12.23 N\nATOM 2948 CA HIS H 164 52.258 55.692 -34.482 1.00 11.78 C\nATOM 2949 C HIS H 164 53.090 54.675 -35.256 1.00 11.25 C\nATOM 2950 O HIS H 164 52.567 53.873 -36.034 1.00 12.11 O\nATOM 2951 CB HIS H 164 51.201 54.935 -33.661 1.00 9.58 C\nATOM 2952 CG HIS H 164 50.336 55.830 -32.833 1.00 8.45 C\nATOM 2953 ND1 HIS H 164 50.760 56.389 -31.648 1.00 9.78 N\nATOM 2954 CD2 HIS H 164 49.080 56.291 -33.035 1.00 13.55 C\nATOM 2955 CE1 HIS H 164 49.814 57.166 -31.165 1.00 12.53 C\nATOM 2956 NE2 HIS H 164 48.785 57.126 -31.984 1.00 14.80 N\nATOM 2957 N THR H 165 54.386 54.692 -35.019 1.00 9.34 N\nATOM 2958 CA THR H 165 55.259 53.738 -35.670 1.00 7.89 C\nATOM 2959 C THR H 165 55.817 52.863 -34.555 1.00 7.25 C\nATOM 2960 O THR H 165 56.512 53.321 -33.676 1.00 12.37 O\nATOM 2961 CB THR H 165 56.326 54.492 -36.481 1.00 8.62 C\nATOM 2962 OG1 THR H 165 55.644 55.313 -37.437 1.00 8.81 O\nATOM 2963 CG2 THR H 165 57.272 53.530 -37.197 1.00 6.64 C\nATOM 2964 N PHE H 166 55.453 51.600 -34.592 1.00 9.30 N\nATOM 2965 CA PHE H 166 55.842 50.652 -33.577 1.00 9.88 C\nATOM 2966 C PHE H 166 57.232 50.075 -33.685 1.00 11.05 C\nATOM 2967 O PHE H 166 57.788 49.971 -34.783 1.00 9.51 O\nATOM 2968 CB PHE H 166 54.771 49.556 -33.519 1.00 10.81 C\nATOM 2969 CG PHE H 166 53.407 50.102 -33.218 1.00 11.53 C\nATOM 2970 CD1 PHE H 166 53.007 50.311 -31.907 1.00 11.85 C\nATOM 2971 CD2 PHE H 166 52.566 50.522 -34.248 1.00 9.85 C\nATOM 2972 CE1 PHE H 166 51.792 50.938 -31.625 1.00 12.52 C\nATOM 2973 CE2 PHE H 166 51.354 51.149 -33.974 1.00 8.18 C\nATOM 2974 CZ PHE H 166 50.971 51.362 -32.664 1.00 10.62 C\nATOM 2975 N PRO H 167 57.828 49.735 -32.521 1.00 12.76 N\nATOM 2976 CA PRO H 167 59.096 48.995 -32.461 1.00 13.59 C\nATOM 2977 C PRO H 167 59.033 47.750 -33.314 1.00 12.93 C\nATOM 2978 O PRO H 167 58.003 47.083 -33.374 1.00 15.67 O\nATOM 2979 CB PRO H 167 59.185 48.623 -30.974 1.00 15.78 C\nATOM 2980 CG PRO H 167 58.558 49.805 -30.300 1.00 14.50 C\nATOM 2981 CD PRO H 167 57.341 50.063 -31.167 1.00 9.83 C\nATOM 2982 N ALA H 168 60.137 47.439 -33.984 1.00 12.44 N\nATOM 2983 CA ALA H 168 60.207 46.253 -34.822 1.00 10.86 C\nATOM 2984 C ALA H 168 60.367 45.008 -33.955 1.00 10.54 C\nATOM 2985 O ALA H 168 60.806 45.097 -32.816 1.00 8.44 O\nATOM 2986 CB ALA H 168 61.380 46.374 -35.772 1.00 10.20 C\nATOM 2987 N VAL H 169 59.946 43.863 -34.472 1.00 8.58 N\nATOM 2988 CA VAL H 169 60.093 42.604 -33.759 1.00 13.71 C\nATOM 2989 C VAL H 169 60.546 41.580 -34.777 1.00 12.35 C\nATOM 2990 O VAL H 169 60.259 41.719 -35.968 1.00 15.88 O\nATOM 2991 CB VAL H 169 58.790 42.096 -33.102 1.00 14.59 C\nATOM 2992 CG1 VAL H 169 58.402 42.982 -31.929 1.00 19.01 C\nATOM 2993 CG2 VAL H 169 57.647 42.006 -34.134 1.00 19.10 C\nATOM 2994 N LEU H 170 61.270 40.576 -34.306 1.00 13.90 N\nATOM 2995 CA LEU H 170 61.777 39.525 -35.161 1.00 15.46 C\nATOM 2996 C LEU H 170 60.767 38.426 -35.413 1.00 18.15 C\nATOM 2997 O LEU H 170 59.983 38.049 -34.531 1.00 16.23 O\nATOM 2998 CB LEU H 170 63.045 38.898 -34.568 1.00 15.34 C\nATOM 2999 CG LEU H 170 64.415 39.589 -34.715 1.00 15.60 C\nATOM 3000 CD1 LEU H 170 65.440 38.734 -34.013 1.00 18.82 C\nATOM 3001 CD2 LEU H 170 64.794 39.753 -36.201 1.00 14.31 C\nATOM 3002 N GLN H 171 60.778 37.951 -36.650 1.00 20.54 N\nATOM 3003 CA GLN H 171 59.948 36.857 -37.105 1.00 24.61 C\nATOM 3004 C GLN H 171 60.933 36.038 -37.885 1.00 24.56 C\nATOM 3005 O GLN H 171 61.203 36.338 -39.045 1.00 27.45 O\nATOM 3006 CB GLN H 171 58.875 37.324 -38.070 1.00 26.67 C\nATOM 3007 CG GLN H 171 57.657 37.899 -37.436 1.00 28.99 C\nATOM 3008 CD GLN H 171 56.563 38.036 -38.442 1.00 31.44 C\nATOM 3009 OE1 GLN H 171 56.570 38.958 -39.249 1.00 34.15 O\nATOM 3010 NE2 GLN H 171 55.629 37.094 -38.440 1.00 35.79 N\nATOM 3011 N SER H 172 61.477 35.021 -37.231 1.00 28.28 N\nATOM 3012 CA SER H 172 62.460 34.140 -37.830 1.00 27.36 C\nATOM 3013 C SER H 172 63.488 34.970 -38.570 1.00 25.10 C\nATOM 3014 O SER H 172 63.330 35.259 -39.759 1.00 25.22 O\nATOM 3015 CB SER H 172 61.793 33.129 -38.762 1.00 29.72 C\nATOM 3016 OG SER H 172 60.973 32.236 -38.020 1.00 34.46 O\nATOM 3017 N ASP H 173 64.442 35.486 -37.805 1.00 21.78 N\nATOM 3018 CA ASP H 173 65.553 36.279 -38.308 1.00 22.64 C\nATOM 3019 C ASP H 173 65.291 37.593 -39.062 1.00 18.60 C\nATOM 3020 O ASP H 173 66.216 38.382 -39.223 1.00 21.49 O\nATOM 3021 CB ASP H 173 66.536 35.384 -39.086 1.00 30.36 C\nATOM 3022 CG ASP H 173 66.305 35.413 -40.605 1.00 37.07 C\nATOM 3023 OD1 ASP H 173 65.486 34.620 -41.119 1.00 41.58 O\nATOM 3024 OD2 ASP H 173 66.960 36.220 -41.291 1.00 38.28 O\nATOM 3025 N LEU H 174 64.055 37.857 -39.486 1.00 10.09 N\nATOM 3026 CA LEU H 174 63.745 39.094 -40.197 1.00 9.66 C\nATOM 3027 C LEU H 174 62.802 40.004 -39.394 1.00 9.27 C\nATOM 3028 O LEU H 174 61.997 39.527 -38.609 1.00 8.44 O\nATOM 3029 CB LEU H 174 63.157 38.779 -41.579 1.00 8.44 C\nATOM 3030 CG LEU H 174 64.093 38.077 -42.584 1.00 6.78 C\nATOM 3031 CD1 LEU H 174 63.357 37.718 -43.865 1.00 3.85 C\nATOM 3032 CD2 LEU H 174 65.296 38.979 -42.887 1.00 8.18 C\nATOM 3033 N TYR H 175 62.941 41.311 -39.562 1.00 8.42 N\nATOM 3034 CA TYR H 175 62.136 42.289 -38.846 1.00 9.91 C\nATOM 3035 C TYR H 175 60.816 42.708 -39.481 1.00 9.83 C\nATOM 3036 O TYR H 175 60.671 42.753 -40.700 1.00 10.74 O\nATOM 3037 CB TYR H 175 62.948 43.549 -38.581 1.00 9.61 C\nATOM 3038 CG TYR H 175 64.141 43.351 -37.671 1.00 11.58 C\nATOM 3039 CD1 TYR H 175 63.988 43.327 -36.280 1.00 13.58 C\nATOM 3040 CD2 TYR H 175 65.427 43.232 -38.195 1.00 13.47 C\nATOM 3041 CE1 TYR H 175 65.096 43.195 -35.435 1.00 12.25 C\nATOM 3042 CE2 TYR H 175 66.535 43.096 -37.362 1.00 12.23 C\nATOM 3043 CZ TYR H 175 66.370 43.081 -35.984 1.00 13.58 C\nATOM 3044 OH TYR H 175 67.475 42.979 -35.164 1.00 16.42 O\nATOM 3045 N THR H 176 59.894 43.120 -38.618 1.00 10.29 N\nATOM 3046 CA THR H 176 58.583 43.589 -39.039 1.00 8.74 C\nATOM 3047 C THR H 176 58.065 44.656 -38.089 1.00 10.86 C\nATOM 3048 O THR H 176 58.225 44.553 -36.870 1.00 11.42 O\nATOM 3049 CB THR H 176 57.514 42.483 -39.003 1.00 8.18 C\nATOM 3050 OG1 THR H 176 57.981 41.323 -39.683 1.00 16.13 O\nATOM 3051 CG2 THR H 176 56.250 42.972 -39.678 1.00 5.92 C\nATOM 3052 N LEU H 177 57.447 45.686 -38.656 1.00 7.59 N\nATOM 3053 CA LEU H 177 56.851 46.730 -37.858 1.00 5.40 C\nATOM 3054 C LEU H 177 55.728 47.285 -38.689 1.00 6.85 C\nATOM 3055 O LEU H 177 55.688 47.094 -39.907 1.00 6.30 O\nATOM 3056 CB LEU H 177 57.854 47.843 -37.501 1.00 5.34 C\nATOM 3057 CG LEU H 177 58.477 48.806 -38.504 1.00 6.00 C\nATOM 3058 CD1 LEU H 177 57.456 49.822 -39.017 1.00 7.11 C\nATOM 3059 CD2 LEU H 177 59.560 49.585 -37.781 1.00 2.86 C\nATOM 3060 N SER H 178 54.867 48.052 -38.031 1.00 8.82 N\nATOM 3061 CA SER H 178 53.748 48.702 -38.696 1.00 4.51 C\nATOM 3062 C SER H 178 53.704 50.147 -38.278 1.00 2.00 C\nATOM 3063 O SER H 178 54.227 50.525 -37.243 1.00 2.00 O\nATOM 3064 CB SER H 178 52.415 48.045 -38.336 1.00 8.24 C\nATOM 3065 OG SER H 178 52.143 46.945 -39.184 1.00 12.98 O\nATOM 3066 N SER H 179 53.073 50.967 -39.091 1.00 3.60 N\nATOM 3067 CA SER H 179 52.902 52.363 -38.761 1.00 5.25 C\nATOM 3068 C SER H 179 51.443 52.675 -39.085 1.00 6.61 C\nATOM 3069 O SER H 179 50.909 52.174 -40.071 1.00 8.40 O\nATOM 3070 CB SER H 179 53.821 53.265 -39.576 1.00 2.96 C\nATOM 3071 OG SER H 179 53.633 54.624 -39.207 1.00 7.60 O\nATOM 3072 N SER H 180 50.774 53.394 -38.184 1.00 10.81 N\nATOM 3073 CA SER H 180 49.376 53.803 -38.391 1.00 7.76 C\nATOM 3074 C SER H 180 49.327 55.323 -38.427 1.00 7.76 C\nATOM 3075 O SER H 180 50.147 56.005 -37.820 1.00 9.76 O\nATOM 3076 CB SER H 180 48.497 53.330 -37.224 1.00 9.41 C\nATOM 3077 OG SER H 180 48.733 54.123 -36.071 1.00 11.99 O\nATOM 3078 N VAL H 181 48.373 55.860 -39.173 1.00 5.50 N\nATOM 3079 CA VAL H 181 48.197 57.294 -39.232 1.00 5.88 C\nATOM 3080 C VAL H 181 46.684 57.502 -39.134 1.00 6.38 C\nATOM 3081 O VAL H 181 45.891 56.712 -39.685 1.00 5.27 O\nATOM 3082 CB VAL H 181 48.766 57.940 -40.548 1.00 6.09 C\nATOM 3083 CG1 VAL H 181 48.025 57.462 -41.776 1.00 8.54 C\nATOM 3084 CG2 VAL H 181 48.732 59.458 -40.463 1.00 5.15 C\nATOM 3085 N THR H 182 46.286 58.542 -38.420 1.00 9.16 N\nATOM 3086 CA THR H 182 44.872 58.841 -38.248 1.00 10.40 C\nATOM 3087 C THR H 182 44.615 60.240 -38.755 1.00 9.48 C\nATOM 3088 O THR H 182 45.284 61.186 -38.354 1.00 10.89 O\nATOM 3089 CB THR H 182 44.456 58.690 -36.751 1.00 8.59 C\nATOM 3090 OG1 THR H 182 44.532 57.306 -36.383 1.00 10.06 O\nATOM 3091 CG2 THR H 182 43.030 59.192 -36.520 1.00 8.96 C\nATOM 3092 N VAL H 183 43.663 60.354 -39.685 1.00 11.98 N\nATOM 3093 CA VAL H 183 43.308 61.645 -40.301 1.00 11.95 C\nATOM 3094 C VAL H 183 41.781 61.839 -40.274 1.00 12.00 C\nATOM 3095 O VAL H 183 41.026 60.879 -40.100 1.00 9.73 O\nATOM 3096 CB VAL H 183 43.804 61.716 -41.798 1.00 12.05 C\nATOM 3097 CG1 VAL H 183 45.319 61.570 -41.876 1.00 13.01 C\nATOM 3098 CG2 VAL H 183 43.148 60.625 -42.644 1.00 8.11 C\nATOM 3099 N PRO H 184 41.294 63.070 -40.488 1.00 15.48 N\nATOM 3100 CA PRO H 184 39.825 63.194 -40.527 1.00 18.01 C\nATOM 3101 C PRO H 184 39.181 62.425 -41.684 1.00 17.57 C\nATOM 3102 O PRO H 184 39.668 62.454 -42.807 1.00 19.08 O\nATOM 3103 CB PRO H 184 39.600 64.715 -40.692 1.00 17.89 C\nATOM 3104 CG PRO H 184 40.855 65.349 -40.126 1.00 17.81 C\nATOM 3105 CD PRO H 184 41.940 64.389 -40.634 1.00 16.74 C\nATOM 3106 N SER H 185 38.074 61.764 -41.386 1.00 21.25 N\nATOM 3107 CA SER H 185 37.300 60.982 -42.353 1.00 24.72 C\nATOM 3108 C SER H 185 37.018 61.735 -43.657 1.00 25.85 C\nATOM 3109 O SER H 185 37.044 61.158 -44.749 1.00 25.15 O\nATOM 3110 CB SER H 185 35.968 60.589 -41.714 1.00 28.10 C\nATOM 3111 OG SER H 185 35.369 59.497 -42.377 1.00 36.89 O\nATOM 3112 N SER H 186 36.745 63.031 -43.545 1.00 26.58 N\nATOM 3113 CA SER H 186 36.450 63.841 -44.722 1.00 29.60 C\nATOM 3114 C SER H 186 37.642 64.103 -45.645 1.00 30.36 C\nATOM 3115 O SER H 186 37.455 64.373 -46.833 1.00 33.04 O\nATOM 3116 CB SER H 186 35.803 65.170 -44.310 1.00 29.83 C\nATOM 3117 OG SER H 186 36.630 65.886 -43.414 1.00 29.81 O\nATOM 3118 N THR H 187 38.853 64.026 -45.094 1.00 27.19 N\nATOM 3119 CA THR H 187 40.076 64.257 -45.864 1.00 24.86 C\nATOM 3120 C THR H 187 40.631 63.037 -46.593 1.00 23.30 C\nATOM 3121 O THR H 187 41.632 63.151 -47.309 1.00 20.78 O\nATOM 3122 CB THR H 187 41.195 64.792 -44.981 1.00 23.84 C\nATOM 3123 OG1 THR H 187 41.689 63.737 -44.153 1.00 19.80 O\nATOM 3124 CG2 THR H 187 40.692 65.942 -44.129 1.00 24.56 C\nATOM 3125 N TRP H 188 40.088 61.857 -46.316 1.00 22.43 N\nATOM 3126 CA TRP H 188 40.546 60.652 -46.998 1.00 20.00 C\nATOM 3127 C TRP H 188 39.336 59.860 -47.403 1.00 20.47 C\nATOM 3128 O TRP H 188 38.571 59.444 -46.544 1.00 22.14 O\nATOM 3129 CB TRP H 188 41.420 59.770 -46.083 1.00 20.10 C\nATOM 3130 CG TRP H 188 41.975 58.584 -46.816 1.00 18.92 C\nATOM 3131 CD1 TRP H 188 43.067 58.580 -47.633 1.00 15.07 C\nATOM 3132 CD2 TRP H 188 41.394 57.260 -46.928 1.00 20.50 C\nATOM 3133 NE1 TRP H 188 43.190 57.362 -48.256 1.00 19.46 N\nATOM 3134 CE2 TRP H 188 42.174 56.536 -47.843 1.00 17.18 C\nATOM 3135 CE3 TRP H 188 40.276 56.641 -46.341 1.00 20.37 C\nATOM 3136 CZ2 TRP H 188 41.887 55.208 -48.201 1.00 18.20 C\nATOM 3137 CZ3 TRP H 188 39.986 55.323 -46.700 1.00 22.48 C\nATOM 3138 CH2 TRP H 188 40.793 54.620 -47.619 1.00 20.20 C\nATOM 3139 N PRO H 189 39.196 59.536 -48.697 1.00 18.43 N\nATOM 3140 CA PRO H 189 40.239 59.518 -49.722 1.00 19.21 C\nATOM 3141 C PRO H 189 40.305 60.710 -50.651 1.00 20.14 C\nATOM 3142 O PRO H 189 41.028 60.667 -51.642 1.00 22.79 O\nATOM 3143 CB PRO H 189 39.906 58.255 -50.500 1.00 19.11 C\nATOM 3144 CG PRO H 189 38.416 58.304 -50.534 1.00 19.71 C\nATOM 3145 CD PRO H 189 38.063 58.692 -49.114 1.00 19.91 C\nATOM 3146 N SER H 190 39.595 61.783 -50.340 1.00 21.96 N\nATOM 3147 CA SER H 190 39.617 62.961 -51.207 1.00 22.62 C\nATOM 3148 C SER H 190 41.025 63.526 -51.312 1.00 22.33 C\nATOM 3149 O SER H 190 41.348 64.209 -52.266 1.00 26.02 O\nATOM 3150 CB SER H 190 38.669 64.047 -50.685 1.00 25.76 C\nATOM 3151 OG SER H 190 38.994 64.454 -49.360 1.00 24.90 O\nATOM 3152 N GLU H 191 41.843 63.274 -50.299 1.00 22.74 N\nATOM 3153 CA GLU H 191 43.223 63.743 -50.280 1.00 24.70 C\nATOM 3154 C GLU H 191 44.111 62.517 -50.077 1.00 24.12 C\nATOM 3155 O GLU H 191 43.868 61.703 -49.188 1.00 23.01 O\nATOM 3156 CB GLU H 191 43.442 64.740 -49.152 1.00 26.89 C\nATOM 3157 CG GLU H 191 42.587 66.002 -49.236 1.00 32.23 C\nATOM 3158 CD GLU H 191 42.881 66.983 -48.097 1.00 36.88 C\nATOM 3159 OE1 GLU H 191 44.070 67.147 -47.734 1.00 36.51 O\nATOM 3160 OE2 GLU H 191 41.919 67.590 -47.564 1.00 41.04 O\nATOM 3161 N THR H 192 45.129 62.401 -50.918 1.00 22.74 N\nATOM 3162 CA THR H 192 46.054 61.273 -50.894 1.00 19.32 C\nATOM 3163 C THR H 192 46.813 61.073 -49.581 1.00 13.24 C\nATOM 3164 O THR H 192 47.134 62.026 -48.882 1.00 13.02 O\nATOM 3165 CB THR H 192 47.054 61.415 -52.071 1.00 22.79 C\nATOM 3166 OG1 THR H 192 46.319 61.488 -53.306 1.00 28.24 O\nATOM 3167 CG2 THR H 192 47.989 60.223 -52.147 1.00 28.07 C\nATOM 3168 N VAL H 193 46.997 59.817 -49.200 1.00 10.80 N\nATOM 3169 CA VAL H 193 47.763 59.468 -48.008 1.00 9.36 C\nATOM 3170 C VAL H 193 48.740 58.365 -48.441 1.00 9.71 C\nATOM 3171 O VAL H 193 48.341 57.293 -48.880 1.00 7.15 O\nATOM 3172 CB VAL H 193 46.891 58.995 -46.816 1.00 8.39 C\nATOM 3173 CG1 VAL H 193 47.789 58.473 -45.700 1.00 5.39 C\nATOM 3174 CG2 VAL H 193 46.037 60.167 -46.278 1.00 6.66 C\nATOM 3175 N THR H 194 50.027 58.686 -48.371 1.00 8.75 N\nATOM 3176 CA THR H 194 51.091 57.773 -48.773 1.00 8.87 C\nATOM 3177 C THR H 194 52.095 57.590 -47.655 1.00 8.77 C\nATOM 3178 O THR H 194 52.448 58.568 -47.015 1.00 6.19 O\nATOM 3179 CB THR H 194 51.845 58.402 -49.969 1.00 9.59 C\nATOM 3180 OG1 THR H 194 50.909 58.686 -51.007 1.00 13.79 O\nATOM 3181 CG2 THR H 194 52.902 57.474 -50.496 1.00 10.96 C\nATOM 3182 N CYS H 195 52.521 56.344 -47.409 1.00 8.04 N\nATOM 3183 CA CYS H 195 53.550 56.093 -46.404 1.00 10.78 C\nATOM 3184 C CYS H 195 54.855 55.934 -47.160 1.00 11.05 C\nATOM 3185 O CYS H 195 54.914 55.235 -48.171 1.00 11.43 O\nATOM 3186 CB CYS H 195 53.292 54.841 -45.585 1.00 10.33 C\nATOM 3187 SG CYS H 195 53.472 53.274 -46.472 1.00 9.30 S\nATOM 3188 N ASN H 196 55.892 56.599 -46.664 1.00 11.43 N\nATOM 3189 CA ASN H 196 57.218 56.559 -47.266 1.00 10.64 C\nATOM 3190 C ASN H 196 58.132 55.760 -46.341 1.00 10.08 C\nATOM 3191 O ASN H 196 58.400 56.176 -45.212 1.00 15.05 O\nATOM 3192 CB ASN H 196 57.771 57.974 -47.446 1.00 9.39 C\nATOM 3193 CG ASN H 196 56.690 58.991 -47.808 1.00 8.93 C\nATOM 3194 OD1 ASN H 196 56.261 59.772 -46.967 1.00 12.46 O\nATOM 3195 ND2 ASN H 196 56.268 59.000 -49.060 1.00 10.12 N\nATOM 3196 N VAL H 197 58.594 54.610 -46.827 1.00 11.08 N\nATOM 3197 CA VAL H 197 59.468 53.732 -46.071 1.00 6.05 C\nATOM 3198 C VAL H 197 60.869 53.712 -46.668 1.00 9.25 C\nATOM 3199 O VAL H 197 61.046 53.490 -47.874 1.00 6.94 O\nATOM 3200 CB VAL H 197 58.930 52.293 -46.065 1.00 6.28 C\nATOM 3201 CG1 VAL H 197 59.813 51.435 -45.159 1.00 3.38 C\nATOM 3202 CG2 VAL H 197 57.483 52.267 -45.588 1.00 3.72 C\nATOM 3203 N ALA H 198 61.864 53.846 -45.798 1.00 8.60 N\nATOM 3204 CA ALA H 198 63.256 53.865 -46.231 1.00 6.26 C\nATOM 3205 C ALA H 198 64.030 52.855 -45.412 1.00 7.55 C\nATOM 3206 O ALA H 198 63.800 52.713 -44.211 1.00 6.75 O\nATOM 3207 CB ALA H 198 63.858 55.272 -46.080 1.00 3.12 C\nATOM 3208 N HIS H 199 64.958 52.163 -46.077 1.00 8.45 N\nATOM 3209 CA HIS H 199 65.786 51.161 -45.448 1.00 3.74 C\nATOM 3210 C HIS H 199 67.193 51.384 -45.967 1.00 7.32 C\nATOM 3211 O HIS H 199 67.546 50.915 -47.042 1.00 5.61 O\nATOM 3212 CB HIS H 199 65.323 49.779 -45.855 1.00 2.00 C\nATOM 3213 CG HIS H 199 66.034 48.663 -45.164 1.00 2.00 C\nATOM 3214 ND1 HIS H 199 66.590 47.600 -45.831 1.00 6.40 N\nATOM 3215 CD2 HIS H 199 66.223 48.404 -43.838 1.00 8.11 C\nATOM 3216 CE1 HIS H 199 67.084 46.732 -44.972 1.00 7.90 C\nATOM 3217 NE2 HIS H 199 66.876 47.200 -43.753 1.00 12.97 N\nATOM 3218 N PRO H 200 67.971 52.207 -45.243 1.00 10.27 N\nATOM 3219 CA PRO H 200 69.281 52.664 -45.712 1.00 13.73 C\nATOM 3220 C PRO H 200 70.244 51.506 -45.973 1.00 13.24 C\nATOM 3221 O PRO H 200 71.029 51.547 -46.929 1.00 15.65 O\nATOM 3222 CB PRO H 200 69.750 53.566 -44.564 1.00 11.86 C\nATOM 3223 CG PRO H 200 68.428 54.116 -44.003 1.00 11.68 C\nATOM 3224 CD PRO H 200 67.599 52.859 -43.975 1.00 10.87 C\nATOM 3225 N ALA H 201 70.163 50.464 -45.145 1.00 11.91 N\nATOM 3226 CA ALA H 201 71.043 49.300 -45.299 1.00 10.16 C\nATOM 3227 C ALA H 201 70.948 48.659 -46.683 1.00 9.50 C\nATOM 3228 O ALA H 201 71.934 48.162 -47.201 1.00 8.95 O\nATOM 3229 CB ALA H 201 70.767 48.268 -44.221 1.00 8.23 C\nATOM 3230 N SER H 202 69.744 48.598 -47.251 1.00 8.07 N\nATOM 3231 CA SER H 202 69.554 48.032 -48.582 1.00 6.34 C\nATOM 3232 C SER H 202 69.381 49.085 -49.690 1.00 7.56 C\nATOM 3233 O SER H 202 69.044 48.736 -50.831 1.00 11.08 O\nATOM 3234 CB SER H 202 68.359 47.080 -48.589 1.00 6.77 C\nATOM 3235 OG SER H 202 67.152 47.813 -48.468 1.00 7.16 O\nATOM 3236 N SER H 203 69.577 50.358 -49.350 1.00 7.90 N\nATOM 3237 CA SER H 203 69.456 51.470 -50.288 1.00 8.81 C\nATOM 3238 C SER H 203 68.122 51.428 -51.027 1.00 8.92 C\nATOM 3239 O SER H 203 68.054 51.551 -52.250 1.00 7.86 O\nATOM 3240 CB SER H 203 70.633 51.443 -51.259 1.00 14.05 C\nATOM 3241 OG SER H 203 71.826 51.718 -50.551 1.00 19.06 O\nATOM 3242 N THR H 204 67.061 51.242 -50.248 1.00 10.82 N\nATOM 3243 CA THR H 204 65.701 51.142 -50.775 1.00 9.93 C\nATOM 3244 C THR H 204 64.792 52.192 -50.167 1.00 6.70 C\nATOM 3245 O THR H 204 64.920 52.519 -48.979 1.00 2.00 O\nATOM 3246 CB THR H 204 65.077 49.769 -50.398 1.00 12.95 C\nATOM 3247 OG1 THR H 204 65.949 48.709 -50.813 1.00 16.28 O\nATOM 3248 CG2 THR H 204 63.725 49.589 -51.060 1.00 12.83 C\nATOM 3249 N LYS H 205 63.909 52.727 -51.008 1.00 7.51 N\nATOM 3250 CA LYS H 205 62.874 53.678 -50.608 1.00 5.87 C\nATOM 3251 C LYS H 205 61.603 53.165 -51.312 1.00 9.13 C\nATOM 3252 O LYS H 205 61.641 52.826 -52.496 1.00 9.03 O\nATOM 3253 CB LYS H 205 63.192 55.103 -51.057 1.00 9.36 C\nATOM 3254 CG LYS H 205 64.077 55.874 -50.109 1.00 6.79 C\nATOM 3255 CD LYS H 205 64.662 57.117 -50.802 1.00 19.19 C\nATOM 3256 CE LYS H 205 65.335 58.097 -49.844 1.00 20.44 C\nATOM 3257 NZ LYS H 205 66.256 57.426 -48.894 1.00 29.36 N\nATOM 3258 N VAL H 206 60.513 53.018 -50.561 1.00 7.31 N\nATOM 3259 CA VAL H 206 59.238 52.544 -51.106 1.00 8.62 C\nATOM 3260 C VAL H 206 58.088 53.469 -50.662 1.00 12.78 C\nATOM 3261 O VAL H 206 57.968 53.770 -49.472 1.00 10.26 O\nATOM 3262 CB VAL H 206 58.895 51.130 -50.601 1.00 9.86 C\nATOM 3263 CG1 VAL H 206 57.518 50.693 -51.139 1.00 6.37 C\nATOM 3264 CG2 VAL H 206 59.960 50.144 -51.032 1.00 7.29 C\nATOM 3265 N ASP H 207 57.278 53.943 -51.610 1.00 11.98 N\nATOM 3266 CA ASP H 207 56.121 54.787 -51.289 1.00 13.70 C\nATOM 3267 C ASP H 207 54.885 53.980 -51.643 1.00 12.95 C\nATOM 3268 O ASP H 207 54.750 53.522 -52.782 1.00 12.27 O\nATOM 3269 CB ASP H 207 56.089 56.070 -52.123 1.00 15.32 C\nATOM 3270 CG ASP H 207 57.222 57.018 -51.805 1.00 17.49 C\nATOM 3271 OD1 ASP H 207 57.596 57.171 -50.638 1.00 17.85 O\nATOM 3272 OD2 ASP H 207 57.753 57.618 -52.754 1.00 23.54 O\nATOM 3273 N LYS H 208 54.002 53.794 -50.668 1.00 13.14 N\nATOM 3274 CA LYS H 208 52.762 53.064 -50.883 1.00 13.14 C\nATOM 3275 C LYS H 208 51.601 54.024 -50.658 1.00 13.48 C\nATOM 3276 O LYS H 208 51.457 54.556 -49.572 1.00 10.46 O\nATOM 3277 CB LYS H 208 52.617 51.896 -49.899 1.00 11.30 C\nATOM 3278 CG LYS H 208 53.568 50.736 -50.096 1.00 21.60 C\nATOM 3279 CD LYS H 208 53.424 50.089 -51.438 1.00 24.91 C\nATOM 3280 CE LYS H 208 52.040 49.527 -51.633 1.00 27.36 C\nATOM 3281 NZ LYS H 208 52.037 48.671 -52.851 1.00 26.01 N\nATOM 3282 N LYS H 209 50.801 54.268 -51.694 1.00 14.49 N\nATOM 3283 CA LYS H 209 49.637 55.154 -51.581 1.00 16.06 C\nATOM 3284 C LYS H 209 48.485 54.290 -51.098 1.00 15.16 C\nATOM 3285 O LYS H 209 48.235 53.228 -51.653 1.00 17.12 O\nATOM 3286 CB LYS H 209 49.304 55.761 -52.947 1.00 18.11 C\nATOM 3287 CG LYS H 209 48.088 56.684 -52.979 1.00 21.50 C\nATOM 3288 CD LYS H 209 47.832 57.173 -54.399 1.00 24.85 C\nATOM 3289 CE LYS H 209 46.528 57.956 -54.508 1.00 29.11 C\nATOM 3290 NZ LYS H 209 46.286 58.483 -55.890 1.00 30.67 N\nATOM 3291 N ILE H 210 47.812 54.709 -50.036 1.00 14.52 N\nATOM 3292 CA ILE H 210 46.690 53.925 -49.516 1.00 14.23 C\nATOM 3293 C ILE H 210 45.403 54.255 -50.290 1.00 14.75 C\nATOM 3294 O ILE H 210 44.960 55.407 -50.310 1.00 15.22 O\nATOM 3295 CB ILE H 210 46.449 54.191 -48.007 1.00 15.45 C\nATOM 3296 CG1 ILE H 210 47.774 54.196 -47.238 1.00 12.02 C\nATOM 3297 CG2 ILE H 210 45.521 53.116 -47.427 1.00 9.31 C\nATOM 3298 CD1 ILE H 210 48.451 52.853 -47.189 1.00 14.34 C\nATOM 3299 N VAL H 211 44.844 53.261 -50.968 1.00 17.25 N\nATOM 3300 CA VAL H 211 43.620 53.463 -51.713 1.00 18.63 C\nATOM 3301 C VAL H 211 42.544 52.561 -51.136 1.00 18.88 C\nATOM 3302 O VAL H 211 42.838 51.515 -50.557 1.00 17.03 O\nATOM 3303 CB VAL H 211 43.763 53.172 -53.229 1.00 15.74 C\nATOM 3304 CG1 VAL H 211 44.596 54.243 -53.897 1.00 20.94 C\nATOM 3305 CG2 VAL H 211 44.346 51.795 -53.455 1.00 18.59 C\nATOM 3306 N PRO H 212 41.278 52.984 -51.259 1.00 23.65 N\nATOM 3307 CA PRO H 212 40.103 52.266 -50.747 1.00 26.29 C\nATOM 3308 C PRO H 212 39.993 50.862 -51.309 1.00 28.92 C\nATOM 3309 O PRO H 212 40.295 50.651 -52.477 1.00 29.82 O\nATOM 3310 CB PRO H 212 38.945 53.123 -51.240 1.00 26.85 C\nATOM 3311 CG PRO H 212 39.531 54.510 -51.262 1.00 27.11 C\nATOM 3312 CD PRO H 212 40.885 54.265 -51.878 1.00 22.84 C\nATOM 3313 N ARG H 213 39.508 49.944 -50.462 1.00 34.88 N\nATOM 3314 CA ARG H 213 39.301 48.501 -50.729 1.00 41.42 C\nATOM 3315 C ARG H 213 40.345 47.645 -50.001 1.00 45.21 C\nATOM 3316 O ARG H 213 40.582 47.871 -48.811 1.00 47.43 O\nATOM 3317 CB ARG H 213 39.238 48.158 -52.232 1.00 42.94 C\nATOM 3318 CG ARG H 213 37.840 48.178 -52.856 1.00 48.12 C\nATOM 3319 CD ARG H 213 37.000 46.945 -52.478 1.00 52.84 C\nATOM 3320 NE ARG H 213 36.504 46.994 -51.099 1.00 57.12 N\nATOM 3321 CZ ARG H 213 36.000 45.948 -50.441 1.00 58.54 C\nATOM 3322 NH1 ARG H 213 35.908 44.756 -51.030 1.00 58.99 N\nATOM 3323 NH2 ARG H 213 35.630 46.085 -49.172 1.00 56.25 N\nATOM 3324 N ASP H 214 40.935 46.652 -50.680 1.00 47.98 N\nATOM 3325 CA ASP H 214 41.953 45.766 -50.077 1.00 49.75 C\nATOM 3326 C ASP H 214 43.153 45.469 -51.018 1.00 50.89 C\nATOM 3327 O ASP H 214 44.296 45.865 -50.679 1.00 51.68 O\nATOM 3328 CB ASP H 214 41.332 44.409 -49.657 1.00 49.10 C\nATOM 3329 CG ASP H 214 40.373 44.511 -48.458 1.00 47.86 C\nATOM 3330 OD1 ASP H 214 40.284 45.563 -47.764 1.00 42.54 O\nATOM 3331 OD2 ASP H 214 39.704 43.486 -48.212 1.00 45.71 O\nATOM 3332 OXT ASP H 214 42.946 44.784 -52.048 1.00 51.08 O\nEND\n" } ], "options": [ { "label": "A", "value": "0.244", "unit": "" }, { "label": "B", "value": "0.404", "unit": "" }, { "label": "C", "value": "0.756", "unit": "" }, { "label": "D", "value": "0.877", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-12E8-DS-7-21", "family": "disulfide_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 8 residues involved, from chain H of PDB entry 12E8 (2E8 Fab fragment, heavy chain, X-ray), copied unchanged (angstrom). To engineer a new disulfide bond, both residues of one pair will be mutated to cysteine. Use these screening windows: Cα–Cα distance between 4.4 and 6.8 Å and Cβ–Cβ distance between 3.45 and 4.50 Å (both inclusive). Exactly one of the four candidate pairs meets both windows. Which pair should you mutate?", "scope": "ATOM 片段逐行照抄；筛选窗口为题干给出的几何标准；不评估二面角与稳定性。", "inputs": [ { "name": "12E8-21-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1702 N SER H 7 81.583 53.514 -27.400 1.00 9.74 N\nATOM 1703 CA SER H 7 81.487 53.510 -28.853 1.00 10.46 C\nATOM 1704 C SER H 7 80.054 53.260 -29.353 1.00 13.43 C\nATOM 1705 O SER H 7 79.210 52.782 -28.596 1.00 8.84 O\nATOM 1706 CB SER H 7 82.506 52.515 -29.431 1.00 7.97 C\nATOM 1707 OG SER H 7 82.375 51.251 -28.805 1.00 11.22 O\nATOM 1717 N GLU H 10 76.607 48.413 -32.758 1.00 13.50 N\nATOM 1718 CA GLU H 10 77.140 47.530 -33.789 1.00 11.18 C\nATOM 1719 C GLU H 10 76.133 46.452 -34.159 1.00 10.44 C\nATOM 1720 O GLU H 10 75.451 45.911 -33.281 1.00 6.48 O\nATOM 1721 CB GLU H 10 78.382 46.804 -33.251 1.00 18.75 C\nATOM 1722 CG GLU H 10 79.423 47.672 -32.546 1.00 22.69 C\nATOM 1723 CD GLU H 10 80.528 48.123 -33.459 1.00 28.30 C\nATOM 1724 OE1 GLU H 10 80.339 48.082 -34.692 1.00 31.13 O\nATOM 1725 OE2 GLU H 10 81.587 48.538 -32.931 1.00 36.25 O\nATOM 1796 N SER H 21 84.643 50.066 -27.036 1.00 10.25 N\nATOM 1797 CA SER H 21 85.521 50.978 -26.323 1.00 11.52 C\nATOM 1798 C SER H 21 84.765 51.836 -25.323 1.00 10.61 C\nATOM 1799 O SER H 21 83.565 52.092 -25.453 1.00 10.48 O\nATOM 1800 CB SER H 21 86.324 51.839 -27.299 1.00 11.12 C\nATOM 1801 OG SER H 21 85.501 52.750 -27.994 1.00 17.90 O\nATOM 1906 N HIS H 35 84.358 48.190 -14.728 1.00 4.42 N\nATOM 1907 CA HIS H 35 83.512 46.999 -14.841 1.00 2.79 C\nATOM 1908 C HIS H 35 82.630 47.080 -16.052 1.00 2.00 C\nATOM 1909 O HIS H 35 82.297 48.158 -16.518 1.00 4.06 O\nATOM 1910 CB HIS H 35 82.597 46.836 -13.608 1.00 7.31 C\nATOM 1911 CG HIS H 35 83.322 46.852 -12.295 1.00 5.99 C\nATOM 1912 ND1 HIS H 35 83.226 45.824 -11.379 1.00 7.79 N\nATOM 1913 CD2 HIS H 35 84.100 47.800 -11.718 1.00 7.18 C\nATOM 1914 CE1 HIS H 35 83.914 46.135 -10.305 1.00 7.50 C\nATOM 1915 NE2 HIS H 35 84.448 47.318 -10.481 1.00 5.11 N\nATOM 2012 N TRP H 47 76.380 41.512 -14.337 1.00 8.62 N\nATOM 2013 CA TRP H 47 77.788 41.860 -14.250 1.00 10.84 C\nATOM 2014 C TRP H 47 78.645 40.880 -15.057 1.00 10.28 C\nATOM 2015 O TRP H 47 78.408 39.676 -15.024 1.00 13.06 O\nATOM 2016 CB TRP H 47 78.158 41.871 -12.760 1.00 10.91 C\nATOM 2017 CG TRP H 47 79.521 42.318 -12.403 1.00 9.62 C\nATOM 2018 CD1 TRP H 47 80.027 43.590 -12.482 1.00 9.55 C\nATOM 2019 CD2 TRP H 47 80.542 41.517 -11.801 1.00 14.97 C\nATOM 2020 NE1 TRP H 47 81.300 43.621 -11.962 1.00 15.46 N\nATOM 2021 CE2 TRP H 47 81.641 42.364 -11.533 1.00 16.86 C\nATOM 2022 CE3 TRP H 47 80.636 40.155 -11.458 1.00 16.64 C\nATOM 2023 CZ2 TRP H 47 82.819 41.897 -10.928 1.00 19.65 C\nATOM 2024 CZ3 TRP H 47 81.814 39.693 -10.855 1.00 16.91 C\nATOM 2025 CH2 TRP H 47 82.885 40.566 -10.599 1.00 19.83 C\nATOM 2403 N ASN H 93 81.555 50.862 -16.535 1.00 8.22 N\nATOM 2404 CA ASN H 93 81.368 51.814 -15.472 1.00 9.95 C\nATOM 2405 C ASN H 93 82.641 51.799 -14.633 1.00 8.01 C\nATOM 2406 O ASN H 93 83.512 50.978 -14.884 1.00 10.83 O\nATOM 2407 CB ASN H 93 80.106 51.494 -14.669 1.00 11.02 C\nATOM 2408 CG ASN H 93 80.108 50.106 -14.119 1.00 17.21 C\nATOM 2409 OD1 ASN H 93 81.165 49.548 -13.812 1.00 20.09 O\nATOM 2410 ND2 ASN H 93 78.914 49.518 -13.973 1.00 14.88 N\nATOM 2514 N TRP H 103 79.126 55.773 -15.083 1.00 8.35 N\nATOM 2515 CA TRP H 103 78.689 54.812 -16.066 1.00 8.73 C\nATOM 2516 C TRP H 103 78.760 55.414 -17.468 1.00 8.89 C\nATOM 2517 O TRP H 103 78.524 56.616 -17.658 1.00 6.26 O\nATOM 2518 CB TRP H 103 77.225 54.450 -15.822 1.00 4.20 C\nATOM 2519 CG TRP H 103 76.902 53.644 -14.597 1.00 2.00 C\nATOM 2520 CD1 TRP H 103 76.890 54.064 -13.289 1.00 2.00 C\nATOM 2521 CD2 TRP H 103 76.397 52.311 -14.597 1.00 6.02 C\nATOM 2522 NE1 TRP H 103 76.390 53.062 -12.489 1.00 6.57 N\nATOM 2523 CE2 TRP H 103 76.063 51.975 -13.267 1.00 3.08 C\nATOM 2524 CE3 TRP H 103 76.161 51.362 -15.608 1.00 8.75 C\nATOM 2525 CZ2 TRP H 103 75.529 50.733 -12.911 1.00 2.00 C\nATOM 2526 CZ3 TRP H 103 75.622 50.123 -15.254 1.00 5.25 C\nATOM 2527 CH2 TRP H 103 75.302 49.833 -13.922 1.00 8.09 C\nATOM 2567 N THR H 110 73.971 44.054 -31.704 1.00 5.44 N\nATOM 2568 CA THR H 110 72.934 43.179 -32.265 1.00 9.16 C\nATOM 2569 C THR H 110 73.576 42.076 -33.114 1.00 9.46 C\nATOM 2570 O THR H 110 74.230 42.368 -34.118 1.00 10.02 O\nATOM 2571 CB THR H 110 71.918 43.956 -33.139 1.00 7.44 C\nATOM 2572 OG1 THR H 110 71.323 45.000 -32.358 1.00 12.40 O\nATOM 2573 CG2 THR H 110 70.803 43.017 -33.603 1.00 9.36 C\nEND\n" } ], "options": [ { "label": "A", "value": "Ser7–Ser21" }, { "label": "B", "value": "His35–Trp47" }, { "label": "C", "value": "Asn93–Trp103" }, { "label": "D", "value": "Glu10–Thr110" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-12E8-FD-25-1-11", "family": "fret_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 8 residues involved, from chain H of PDB entry 12E8 (2E8 Fab fragment, heavy chain, X-ray), copied unchanged (angstrom). You will attach a donor and an acceptor dye to one of the four candidate pairs; treat each dye as a point at the CA atom of its residue, with Förster radius R0 = 2.5 nm and the standard point-dipole Förster law. You want a steady-state FRET efficiency as close as possible to 0.25. Which pair should you label?", "scope": "ATOM 片段逐行照抄；点偶极、R0 为题设模型参数（取向因子含于 R0）。", "inputs": [ { "name": "12E8-11-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1651 N GLU H 1 82.740 67.478 -16.962 1.00 45.84 N\nATOM 1652 CA GLU H 1 82.605 66.612 -15.761 1.00 43.81 C\nATOM 1653 C GLU H 1 83.184 65.225 -16.018 1.00 40.57 C\nATOM 1654 O GLU H 1 83.611 64.921 -17.138 1.00 40.33 O\nATOM 1655 CB GLU H 1 81.127 66.492 -15.352 1.00 45.88 C\nATOM 1656 CG GLU H 1 80.639 67.572 -14.376 1.00 51.13 C\nATOM 1657 CD GLU H 1 81.177 67.391 -12.948 1.00 53.58 C\nATOM 1658 OE1 GLU H 1 80.526 66.680 -12.149 1.00 53.58 O\nATOM 1659 OE2 GLU H 1 82.238 67.975 -12.617 1.00 53.64 O\nATOM 1676 N LEU H 4 82.258 58.844 -18.977 1.00 18.35 N\nATOM 1677 CA LEU H 4 82.634 57.605 -19.642 1.00 16.56 C\nATOM 1678 C LEU H 4 81.865 57.606 -20.952 1.00 15.74 C\nATOM 1679 O LEU H 4 80.642 57.587 -20.954 1.00 16.55 O\nATOM 1680 CB LEU H 4 82.226 56.395 -18.806 1.00 14.11 C\nATOM 1681 CG LEU H 4 83.318 55.560 -18.129 1.00 12.35 C\nATOM 1682 CD1 LEU H 4 84.681 56.232 -18.240 1.00 11.22 C\nATOM 1683 CD2 LEU H 4 82.946 55.325 -16.679 1.00 13.84 C\nATOM 1726 N VAL H 11 76.020 46.175 -35.454 1.00 10.91 N\nATOM 1727 CA VAL H 11 75.177 45.095 -35.946 1.00 13.32 C\nATOM 1728 C VAL H 11 76.220 44.124 -36.504 1.00 15.20 C\nATOM 1729 O VAL H 11 76.903 44.431 -37.474 1.00 16.13 O\nATOM 1730 CB VAL H 11 74.226 45.537 -37.072 1.00 14.96 C\nATOM 1731 CG1 VAL H 11 73.474 44.322 -37.623 1.00 15.19 C\nATOM 1732 CG2 VAL H 11 73.218 46.549 -36.542 1.00 15.65 C\nATOM 2458 N ARG H 100 84.330 48.844 -2.321 1.00 8.45 N\nATOM 2459 CA ARG H 100 83.641 47.556 -2.433 1.00 8.64 C\nATOM 2460 C ARG H 100 82.790 47.312 -3.682 1.00 9.58 C\nATOM 2461 O ARG H 100 82.677 46.162 -4.146 1.00 8.09 O\nATOM 2462 CB ARG H 100 82.837 47.260 -1.154 1.00 7.04 C\nATOM 2463 CG ARG H 100 83.712 47.007 0.066 1.00 7.07 C\nATOM 2464 CD ARG H 100 82.905 46.833 1.353 1.00 10.47 C\nATOM 2465 NE ARG H 100 82.160 45.573 1.405 1.00 11.15 N\nATOM 2466 CZ ARG H 100 81.165 45.335 2.265 1.00 14.61 C\nATOM 2467 NH1 ARG H 100 80.805 46.272 3.134 1.00 12.99 N\nATOM 2468 NH2 ARG H 100 80.497 44.183 2.225 1.00 6.92 N\nATOM 2469 N GLY H 100A 82.184 48.371 -4.219 1.00 10.81 N\nATOM 2470 CA GLY H 100A 81.378 48.184 -5.403 1.00 9.25 C\nATOM 2471 C GLY H 100A 80.400 49.256 -5.843 1.00 8.45 C\nATOM 2472 O GLY H 100A 79.470 48.959 -6.606 1.00 11.83 O\nATOM 2473 N ARG H 100B 80.553 50.472 -5.349 1.00 8.26 N\nATOM 2474 CA ARG H 100B 79.676 51.563 -5.767 1.00 11.20 C\nATOM 2475 C ARG H 100B 80.047 51.941 -7.205 1.00 14.58 C\nATOM 2476 O ARG H 100B 81.232 52.047 -7.540 1.00 12.61 O\nATOM 2477 CB ARG H 100B 79.871 52.767 -4.868 1.00 10.95 C\nATOM 2478 CG ARG H 100B 79.518 52.542 -3.417 1.00 11.70 C\nATOM 2479 CD ARG H 100B 80.358 53.460 -2.524 1.00 13.25 C\nATOM 2480 NE ARG H 100B 80.134 54.869 -2.801 1.00 19.12 N\nATOM 2481 CZ ARG H 100B 80.927 55.855 -2.395 1.00 16.91 C\nATOM 2482 NH1 ARG H 100B 82.017 55.590 -1.703 1.00 19.97 N\nATOM 2483 NH2 ARG H 100B 80.596 57.114 -2.619 1.00 20.60 N\nATOM 2484 N PHE H 100C 79.028 52.188 -8.025 1.00 13.52 N\nATOM 2485 CA PHE H 100C 79.238 52.546 -9.432 1.00 13.71 C\nATOM 2486 C PHE H 100C 78.812 54.004 -9.696 1.00 15.19 C\nATOM 2487 O PHE H 100C 77.727 54.282 -10.227 1.00 15.51 O\nATOM 2488 CB PHE H 100C 78.444 51.612 -10.377 1.00 17.46 C\nATOM 2489 CG PHE H 100C 78.978 50.204 -10.458 1.00 18.67 C\nATOM 2490 CD1 PHE H 100C 80.320 49.969 -10.689 1.00 14.70 C\nATOM 2491 CD2 PHE H 100C 78.115 49.110 -10.349 1.00 18.97 C\nATOM 2492 CE1 PHE H 100C 80.797 48.664 -10.799 1.00 20.40 C\nATOM 2493 CE2 PHE H 100C 78.589 47.801 -10.460 1.00 22.59 C\nATOM 2494 CZ PHE H 100C 79.925 47.577 -10.690 1.00 17.99 C\nATOM 2804 N TYR H 145 62.586 42.591 -43.283 1.00 7.29 N\nATOM 2805 CA TYR H 145 63.840 43.271 -43.552 1.00 5.35 C\nATOM 2806 C TYR H 145 64.915 43.020 -42.486 1.00 5.68 C\nATOM 2807 O TYR H 145 64.634 42.568 -41.372 1.00 8.01 O\nATOM 2808 CB TYR H 145 63.590 44.768 -43.699 1.00 2.92 C\nATOM 2809 CG TYR H 145 63.137 45.454 -42.424 1.00 7.18 C\nATOM 2810 CD1 TYR H 145 61.791 45.489 -42.069 1.00 4.62 C\nATOM 2811 CD2 TYR H 145 64.060 46.049 -41.568 1.00 2.00 C\nATOM 2812 CE1 TYR H 145 61.375 46.088 -40.905 1.00 3.92 C\nATOM 2813 CE2 TYR H 145 63.642 46.657 -40.398 1.00 6.47 C\nATOM 2814 CZ TYR H 145 62.301 46.658 -40.070 1.00 3.99 C\nATOM 2815 OH TYR H 145 61.900 47.187 -38.870 1.00 6.85 O\nATOM 2994 N LEU H 170 61.270 40.576 -34.306 1.00 13.90 N\nATOM 2995 CA LEU H 170 61.777 39.525 -35.161 1.00 15.46 C\nATOM 2996 C LEU H 170 60.767 38.426 -35.413 1.00 18.15 C\nATOM 2997 O LEU H 170 59.983 38.049 -34.531 1.00 16.23 O\nATOM 2998 CB LEU H 170 63.045 38.898 -34.568 1.00 15.34 C\nATOM 2999 CG LEU H 170 64.415 39.589 -34.715 1.00 15.60 C\nATOM 3000 CD1 LEU H 170 65.440 38.734 -34.013 1.00 18.82 C\nATOM 3001 CD2 LEU H 170 64.794 39.753 -36.201 1.00 14.31 C\nATOM 3066 N SER H 179 53.073 50.967 -39.091 1.00 3.60 N\nATOM 3067 CA SER H 179 52.902 52.363 -38.761 1.00 5.25 C\nATOM 3068 C SER H 179 51.443 52.675 -39.085 1.00 6.61 C\nATOM 3069 O SER H 179 50.909 52.174 -40.071 1.00 8.40 O\nATOM 3070 CB SER H 179 53.821 53.265 -39.576 1.00 2.96 C\nATOM 3071 OG SER H 179 53.633 54.624 -39.207 1.00 7.60 O\nATOM 3092 N VAL H 183 43.663 60.354 -39.685 1.00 11.98 N\nATOM 3093 CA VAL H 183 43.308 61.645 -40.301 1.00 11.95 C\nATOM 3094 C VAL H 183 41.781 61.839 -40.274 1.00 12.00 C\nATOM 3095 O VAL H 183 41.026 60.879 -40.100 1.00 9.73 O\nATOM 3096 CB VAL H 183 43.804 61.716 -41.798 1.00 12.05 C\nATOM 3097 CG1 VAL H 183 45.319 61.570 -41.876 1.00 13.01 C\nATOM 3098 CG2 VAL H 183 43.148 60.625 -42.644 1.00 8.11 C\nEND\n" } ], "options": [ { "label": "A", "value": "Tyr145–Val183" }, { "label": "B", "value": "Leu4–Arg100" }, { "label": "C", "value": "Glu1–Val11" }, { "label": "D", "value": "Leu170–Ser179" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1HHK-TOR-2-PHI", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 1–3 of chain A from PDB entry 1HHK (MHC class I HLA-A*0201 with peptide, heavy chain, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Ser2, defined by atoms C(1)–N(2)–CA(2)–C(2), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 1–3 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "inputs": [ { "name": "1HHK-A2-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 N GLY A 1 14.851 -6.104 13.115 1.00 30.79 N\nATOM 2 CA GLY A 1 15.736 -5.423 12.197 1.00 28.36 C\nATOM 3 C GLY A 1 15.249 -3.991 12.170 1.00 26.32 C\nATOM 4 O GLY A 1 14.679 -3.545 13.170 1.00 26.79 O\nATOM 5 N SER A 2 15.443 -3.339 11.045 1.00 24.58 N\nATOM 6 CA SER A 2 15.070 -1.952 10.856 1.00 22.79 C\nATOM 7 C SER A 2 13.561 -1.711 10.895 1.00 19.88 C\nATOM 8 O SER A 2 12.762 -2.662 10.792 1.00 18.07 O\nATOM 9 CB SER A 2 15.678 -1.522 9.515 1.00 23.69 C\nATOM 10 OG SER A 2 17.041 -1.959 9.464 1.00 28.18 O\nATOM 11 N HIS A 3 13.160 -0.449 11.106 1.00 17.48 N\nATOM 12 CA HIS A 3 11.749 -0.075 11.163 1.00 14.93 C\nATOM 13 C HIS A 3 11.567 1.284 10.532 1.00 14.51 C\nATOM 14 O HIS A 3 12.557 2.027 10.464 1.00 12.59 O\nATOM 15 CB HIS A 3 11.255 0.004 12.583 1.00 12.05 C\nATOM 16 CG HIS A 3 11.079 -1.397 13.094 1.00 11.09 C\nATOM 17 ND1 HIS A 3 10.092 -2.193 12.755 1.00 11.80 N\nATOM 18 CD2 HIS A 3 11.892 -2.086 13.945 1.00 11.96 C\nATOM 19 CE1 HIS A 3 10.227 -3.339 13.346 1.00 11.65 C\nATOM 20 NE2 HIS A 3 11.328 -3.268 14.072 1.00 11.77 N\nEND\n" } ], "options": [ { "label": "A", "value": "161.8", "unit": "degree" }, { "label": "B", "value": "-143.5", "unit": "degree" }, { "label": "C", "value": "-66.1", "unit": "degree" }, { "label": "D", "value": "113.9", "unit": "degree" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1HHK-SS-3", "family": "secondary_structure", "ability": "inference", "question": "The excerpt contains residues 2–4 of chain A from PDB entry 1HHK (MHC class I HLA-A*0201 with peptide, heavy chain, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone dihedrals φ and ψ of His3 (IUPAC sign convention) and assign the residue to the nearest of these reference backbone conformations, measuring distance in the (φ, ψ) plane with 360° periodicity: right-handed α-helix (φ −57°, ψ −47°), β-strand (φ −120°, ψ +130°), polyproline II (φ −75°, ψ +145°), left-handed α-helix (φ +57°, ψ +47°). Which conformation does His3 adopt?", "scope": "只含残基 2–4 的 ATOM 记录；参考构象中心为教科书典型值；条目的 HELIX/SHEET 记录作为审核证据，不给考生。", "inputs": [ { "name": "1HHK-A3-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 5 N SER A 2 15.443 -3.339 11.045 1.00 24.58 N\nATOM 6 CA SER A 2 15.070 -1.952 10.856 1.00 22.79 C\nATOM 7 C SER A 2 13.561 -1.711 10.895 1.00 19.88 C\nATOM 8 O SER A 2 12.762 -2.662 10.792 1.00 18.07 O\nATOM 9 CB SER A 2 15.678 -1.522 9.515 1.00 23.69 C\nATOM 10 OG SER A 2 17.041 -1.959 9.464 1.00 28.18 O\nATOM 11 N HIS A 3 13.160 -0.449 11.106 1.00 17.48 N\nATOM 12 CA HIS A 3 11.749 -0.075 11.163 1.00 14.93 C\nATOM 13 C HIS A 3 11.567 1.284 10.532 1.00 14.51 C\nATOM 14 O HIS A 3 12.557 2.027 10.464 1.00 12.59 O\nATOM 15 CB HIS A 3 11.255 0.004 12.583 1.00 12.05 C\nATOM 16 CG HIS A 3 11.079 -1.397 13.094 1.00 11.09 C\nATOM 17 ND1 HIS A 3 10.092 -2.193 12.755 1.00 11.80 N\nATOM 18 CD2 HIS A 3 11.892 -2.086 13.945 1.00 11.96 C\nATOM 19 CE1 HIS A 3 10.227 -3.339 13.346 1.00 11.65 C\nATOM 20 NE2 HIS A 3 11.328 -3.268 14.072 1.00 11.77 N\nATOM 21 N SER A 4 10.367 1.617 10.049 1.00 13.81 N\nATOM 22 CA SER A 4 10.206 2.956 9.555 1.00 14.15 C\nATOM 23 C SER A 4 8.844 3.468 9.962 1.00 13.80 C\nATOM 24 O SER A 4 7.954 2.681 10.327 1.00 13.65 O\nATOM 25 CB SER A 4 10.357 2.926 8.058 1.00 13.15 C\nATOM 26 OG SER A 4 9.283 2.239 7.429 1.00 14.58 O\nEND\n" } ], "options": [ { "label": "A", "value": "polyproline II" }, { "label": "B", "value": "right-handed α-helix" }, { "label": "C", "value": "left-handed α-helix" }, { "label": "D", "value": "β-strand" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1HHK-FRET-1-7", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1HHK (MHC class I HLA-A*0201 with peptide, heavy chain, X-ray), copied unchanged. Model a FRET donor as a point at atom CA of Gly1 and an acceptor as a point at atom CA of Tyr7. Assume a Förster radius R0 = 2.50 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针（R0 为题设值）；不代表真实染料位置、连接臂或取向分布。", "inputs": [ { "name": "1HHK-chainA.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 N GLY A 1 14.851 -6.104 13.115 1.00 30.79 N\nATOM 2 CA GLY A 1 15.736 -5.423 12.197 1.00 28.36 C\nATOM 3 C GLY A 1 15.249 -3.991 12.170 1.00 26.32 C\nATOM 4 O GLY A 1 14.679 -3.545 13.170 1.00 26.79 O\nATOM 5 N SER A 2 15.443 -3.339 11.045 1.00 24.58 N\nATOM 6 CA SER A 2 15.070 -1.952 10.856 1.00 22.79 C\nATOM 7 C SER A 2 13.561 -1.711 10.895 1.00 19.88 C\nATOM 8 O SER A 2 12.762 -2.662 10.792 1.00 18.07 O\nATOM 9 CB SER A 2 15.678 -1.522 9.515 1.00 23.69 C\nATOM 10 OG SER A 2 17.041 -1.959 9.464 1.00 28.18 O\nATOM 11 N HIS A 3 13.160 -0.449 11.106 1.00 17.48 N\nATOM 12 CA HIS A 3 11.749 -0.075 11.163 1.00 14.93 C\nATOM 13 C HIS A 3 11.567 1.284 10.532 1.00 14.51 C\nATOM 14 O HIS A 3 12.557 2.027 10.464 1.00 12.59 O\nATOM 15 CB HIS A 3 11.255 0.004 12.583 1.00 12.05 C\nATOM 16 CG HIS A 3 11.079 -1.397 13.094 1.00 11.09 C\nATOM 17 ND1 HIS A 3 10.092 -2.193 12.755 1.00 11.80 N\nATOM 18 CD2 HIS A 3 11.892 -2.086 13.945 1.00 11.96 C\nATOM 19 CE1 HIS A 3 10.227 -3.339 13.346 1.00 11.65 C\nATOM 20 NE2 HIS A 3 11.328 -3.268 14.072 1.00 11.77 N\nATOM 21 N SER A 4 10.367 1.617 10.049 1.00 13.81 N\nATOM 22 CA SER A 4 10.206 2.956 9.555 1.00 14.15 C\nATOM 23 C SER A 4 8.844 3.468 9.962 1.00 13.80 C\nATOM 24 O SER A 4 7.954 2.681 10.327 1.00 13.65 O\nATOM 25 CB SER A 4 10.357 2.926 8.058 1.00 13.15 C\nATOM 26 OG SER A 4 9.283 2.239 7.429 1.00 14.58 O\nATOM 27 N MET A 5 8.674 4.786 9.888 1.00 14.72 N\nATOM 28 CA MET A 5 7.407 5.433 10.171 1.00 14.98 C\nATOM 29 C MET A 5 7.148 6.341 8.974 1.00 14.62 C\nATOM 30 O MET A 5 8.115 6.993 8.568 1.00 16.09 O\nATOM 31 CB MET A 5 7.523 6.264 11.410 1.00 15.39 C\nATOM 32 CG MET A 5 6.184 6.158 12.035 1.00 18.11 C\nATOM 33 SD MET A 5 5.641 7.523 13.079 1.00 19.96 S\nATOM 34 CE MET A 5 4.643 7.648 11.632 1.00 19.73 C\nATOM 35 N ARG A 6 5.986 6.435 8.341 1.00 13.88 N\nATOM 36 CA ARG A 6 5.782 7.336 7.200 1.00 14.95 C\nATOM 37 C ARG A 6 4.395 7.949 7.162 1.00 13.89 C\nATOM 38 O ARG A 6 3.433 7.275 7.537 1.00 13.40 O\nATOM 39 CB ARG A 6 6.006 6.607 5.874 1.00 15.66 C\nATOM 40 CG ARG A 6 7.379 7.054 5.488 1.00 20.08 C\nATOM 41 CD ARG A 6 7.966 6.262 4.389 1.00 23.79 C\nATOM 42 NE ARG A 6 9.389 6.553 4.322 1.00 26.39 N\nATOM 43 CZ ARG A 6 10.292 5.804 4.969 1.00 27.66 C\nATOM 44 NH1 ARG A 6 9.970 4.768 5.721 1.00 31.54 N\nATOM 45 NH2 ARG A 6 11.574 5.958 4.750 1.00 30.24 N\nATOM 46 N TYR A 7 4.287 9.234 6.786 1.00 13.56 N\nATOM 47 CA TYR A 7 2.998 9.879 6.598 1.00 13.53 C\nATOM 48 C TYR A 7 2.908 10.268 5.119 1.00 13.64 C\nATOM 49 O TYR A 7 3.862 10.804 4.535 1.00 13.75 O\nATOM 50 CB TYR A 7 2.860 11.130 7.484 1.00 13.04 C\nATOM 51 CG TYR A 7 2.564 10.796 8.947 1.00 12.87 C\nATOM 52 CD1 TYR A 7 1.288 10.363 9.339 1.00 13.80 C\nATOM 53 CD2 TYR A 7 3.591 10.899 9.895 1.00 14.33 C\nATOM 54 CE1 TYR A 7 1.030 10.034 10.683 1.00 12.66 C\nATOM 55 CE2 TYR A 7 3.337 10.577 11.232 1.00 13.46 C\nATOM 56 CZ TYR A 7 2.062 10.138 11.628 1.00 13.70 C\nATOM 57 OH TYR A 7 1.828 9.847 12.983 1.00 13.01 O\nATOM 58 N PHE A 8 1.778 9.910 4.515 1.00 13.54 N\nATOM 59 CA PHE A 8 1.502 10.205 3.126 1.00 14.19 C\nATOM 60 C PHE A 8 0.278 11.115 3.083 1.00 13.99 C\nATOM 61 O PHE A 8 -0.753 10.844 3.725 1.00 13.76 O\nATOM 62 CB PHE A 8 1.212 8.918 2.331 1.00 13.90 C\nATOM 63 CG PHE A 8 2.279 7.842 2.458 1.00 15.86 C\nATOM 64 CD1 PHE A 8 3.484 7.960 1.782 1.00 16.83 C\nATOM 65 CD2 PHE A 8 2.065 6.736 3.292 1.00 18.88 C\nATOM 66 CE1 PHE A 8 4.474 6.983 1.936 1.00 17.75 C\nATOM 67 CE2 PHE A 8 3.061 5.756 3.445 1.00 18.47 C\nATOM 68 CZ PHE A 8 4.267 5.881 2.764 1.00 17.23 C\nATOM 69 N PHE A 9 0.388 12.198 2.299 1.00 14.37 N\nATOM 70 CA PHE A 9 -0.679 13.190 2.148 1.00 13.93 C\nATOM 71 C PHE A 9 -0.965 13.449 0.660 1.00 12.04 C\nATOM 72 O PHE A 9 -0.014 13.681 -0.087 1.00 11.52 O\nATOM 73 CB PHE A 9 -0.255 14.500 2.784 1.00 15.30 C\nATOM 74 CG PHE A 9 0.266 14.402 4.203 1.00 14.15 C\nATOM 75 CD1 PHE A 9 -0.633 14.406 5.273 1.00 16.35 C\nATOM 76 CD2 PHE A 9 1.632 14.298 4.427 1.00 14.54 C\nATOM 77 CE1 PHE A 9 -0.148 14.304 6.583 1.00 15.95 C\nATOM 78 CE2 PHE A 9 2.110 14.196 5.729 1.00 14.05 C\nATOM 79 CZ PHE A 9 1.219 14.199 6.803 1.00 15.72 C\nATOM 80 N THR A 10 -2.225 13.453 0.236 1.00 13.52 N\nATOM 81 CA THR A 10 -2.630 13.672 -1.150 1.00 13.62 C\nATOM 82 C THR A 10 -3.711 14.748 -1.159 1.00 15.23 C\nATOM 83 O THR A 10 -4.724 14.560 -0.475 1.00 14.77 O\nATOM 84 CB THR A 10 -3.270 12.403 -1.829 1.00 13.38 C\nATOM 85 OG1 THR A 10 -2.414 11.259 -1.672 1.00 12.56 O\nATOM 86 CG2 THR A 10 -3.542 12.689 -3.313 1.00 11.73 C\nATOM 87 N SER A 11 -3.570 15.852 -1.902 1.00 17.03 N\nATOM 88 CA SER A 11 -4.662 16.804 -2.054 1.00 18.58 C\nATOM 89 C SER A 11 -4.895 16.930 -3.562 1.00 17.09 C\nATOM 90 O SER A 11 -3.946 16.945 -4.347 1.00 16.43 O\nATOM 91 CB SER A 11 -4.297 18.165 -1.462 1.00 21.12 C\nATOM 92 OG SER A 11 -5.373 18.755 -0.721 1.00 26.11 O\nATOM 93 N VAL A 12 -6.162 16.933 -3.966 1.00 16.86 N\nATOM 94 CA VAL A 12 -6.581 16.993 -5.359 1.00 16.98 C\nATOM 95 C VAL A 12 -7.594 18.126 -5.503 1.00 17.97 C\nATOM 96 O VAL A 12 -8.617 18.113 -4.805 1.00 17.53 O\nATOM 97 CB VAL A 12 -7.253 15.667 -5.773 1.00 17.42 C\nATOM 98 CG1 VAL A 12 -7.614 15.772 -7.256 1.00 16.29 C\nATOM 99 CG2 VAL A 12 -6.347 14.451 -5.486 1.00 16.21 C\nATOM 100 N SER A 13 -7.403 19.112 -6.369 1.00 19.08 N\nATOM 101 CA SER A 13 -8.373 20.187 -6.520 1.00 19.87 C\nATOM 102 C SER A 13 -9.578 19.741 -7.314 1.00 21.22 C\nATOM 103 O SER A 13 -9.474 18.938 -8.242 1.00 20.67 O\nATOM 104 CB SER A 13 -7.743 21.383 -7.206 1.00 17.74 C\nATOM 105 OG SER A 13 -7.007 21.046 -8.368 1.00 20.10 O\nATOM 106 N ARG A 14 -10.740 20.271 -6.947 1.00 23.83 N\nATOM 107 CA ARG A 14 -11.999 19.908 -7.560 1.00 27.18 C\nATOM 108 C ARG A 14 -12.654 21.176 -8.115 1.00 28.41 C\nATOM 109 O ARG A 14 -13.681 21.591 -7.585 1.00 28.79 O\nATOM 110 CB ARG A 14 -12.884 19.238 -6.499 1.00 28.21 C\nATOM 111 CG ARG A 14 -12.330 17.899 -6.034 1.00 31.14 C\nATOM 112 CD ARG A 14 -13.245 17.215 -5.043 1.00 32.45 C\nATOM 113 NE ARG A 14 -13.222 17.836 -3.730 1.00 33.89 N\nATOM 114 CZ ARG A 14 -13.577 17.155 -2.633 1.00 33.10 C\nATOM 115 NH1 ARG A 14 -13.974 15.891 -2.729 1.00 34.22 N\nATOM 116 NH2 ARG A 14 -13.529 17.730 -1.434 1.00 33.23 N\nATOM 117 N PRO A 15 -12.122 21.847 -9.158 1.00 28.50 N\nATOM 118 CA PRO A 15 -12.604 23.127 -9.655 1.00 30.41 C\nATOM 119 C PRO A 15 -14.107 23.112 -9.906 1.00 31.59 C\nATOM 120 O PRO A 15 -14.653 22.263 -10.617 1.00 31.64 O\nATOM 121 CB PRO A 15 -11.765 23.354 -10.890 1.00 30.63 C\nATOM 122 CG PRO A 15 -10.476 22.659 -10.542 1.00 28.96 C\nATOM 123 CD PRO A 15 -11.059 21.367 -10.034 1.00 29.56 C\nATOM 124 N GLY A 16 -14.811 23.969 -9.177 1.00 33.34 N\nATOM 125 CA GLY A 16 -16.254 23.984 -9.262 1.00 36.50 C\nATOM 126 C GLY A 16 -16.848 22.942 -8.324 1.00 38.30 C\nATOM 127 O GLY A 16 -17.759 23.291 -7.566 1.00 39.64 O\nATOM 128 N ARG A 17 -16.348 21.695 -8.274 1.00 38.80 N\nATOM 129 CA ARG A 17 -16.889 20.657 -7.408 1.00 38.73 C\nATOM 130 C ARG A 17 -16.389 20.768 -5.961 1.00 39.43 C\nATOM 131 O ARG A 17 -16.082 19.772 -5.290 1.00 40.11 O\nATOM 132 CB ARG A 17 -16.538 19.277 -7.987 0.00 38.88 C\nATOM 133 CG ARG A 17 -17.245 18.994 -9.307 0.00 38.83 C\nATOM 134 CD ARG A 17 -17.514 17.507 -9.517 0.00 38.84 C\nATOM 135 NE ARG A 17 -16.325 16.705 -9.782 0.00 38.84 N\nATOM 136 CZ ARG A 17 -16.362 15.361 -9.809 0.00 38.84 C\nATOM 137 NH1 ARG A 17 -17.518 14.712 -9.584 0.00 38.84 N\nATOM 138 NH2 ARG A 17 -15.241 14.672 -10.077 0.00 38.84 N\nATOM 139 N GLY A 18 -16.359 22.004 -5.446 1.00 39.36 N\nATOM 140 CA GLY A 18 -15.958 22.313 -4.077 1.00 38.79 C\nATOM 141 C GLY A 18 -14.463 22.329 -3.753 1.00 37.83 C\nATOM 142 O GLY A 18 -13.559 22.255 -4.599 1.00 39.82 O\nATOM 143 N GLU A 19 -14.261 22.491 -2.446 1.00 35.26 N\nATOM 144 CA GLU A 19 -12.952 22.468 -1.821 1.00 33.80 C\nATOM 145 C GLU A 19 -12.126 21.223 -2.179 1.00 31.28 C\nATOM 146 O GLU A 19 -12.700 20.130 -2.330 1.00 30.27 O\nATOM 147 CB GLU A 19 -13.167 22.541 -0.318 1.00 36.53 C\nATOM 148 CG GLU A 19 -13.519 23.934 0.153 1.00 40.94 C\nATOM 149 CD GLU A 19 -12.280 24.803 0.255 1.00 43.97 C\nATOM 150 OE1 GLU A 19 -11.618 24.759 1.286 1.00 46.22 O\nATOM 151 OE2 GLU A 19 -11.941 25.529 -0.685 1.00 46.94 O\nATOM 152 N PRO A 20 -10.805 21.288 -2.321 1.00 28.42 N\nATOM 153 CA PRO A 20 -9.966 20.130 -2.598 1.00 27.37 C\nATOM 154 C PRO A 20 -10.077 18.936 -1.657 1.00 26.06 C\nATOM 155 O PRO A 20 -10.323 19.046 -0.450 1.00 25.65 O\nATOM 156 CB PRO A 20 -8.554 20.693 -2.660 1.00 27.05 C\nATOM 157 CG PRO A 20 -8.635 22.006 -1.933 1.00 29.06 C\nATOM 158 CD PRO A 20 -10.030 22.516 -2.267 1.00 28.59 C\nATOM 159 N ARG A 21 -9.947 17.769 -2.271 1.00 24.95 N\nATOM 160 CA ARG A 21 -9.979 16.512 -1.552 1.00 24.63 C\nATOM 161 C ARG A 21 -8.630 16.316 -0.871 1.00 23.13 C\nATOM 162 O ARG A 21 -7.610 16.418 -1.553 1.00 24.19 O\nATOM 163 CB ARG A 21 -10.230 15.395 -2.537 1.00 26.03 C\nATOM 164 CG ARG A 21 -10.188 14.008 -1.917 1.00 29.10 C\nATOM 165 CD ARG A 21 -11.467 13.600 -1.214 1.00 31.57 C\nATOM 166 NE ARG A 21 -11.258 12.268 -0.678 1.00 35.45 N\nATOM 167 CZ ARG A 21 -12.225 11.359 -0.485 1.00 36.51 C\nATOM 168 NH1 ARG A 21 -13.499 11.567 -0.769 1.00 38.68 N\nATOM 169 NH2 ARG A 21 -11.879 10.206 0.070 1.00 39.18 N\nATOM 170 N PHE A 22 -8.564 16.086 0.434 1.00 21.45 N\nATOM 171 CA PHE A 22 -7.316 15.809 1.119 1.00 20.03 C\nATOM 172 C PHE A 22 -7.391 14.444 1.807 1.00 19.17 C\nATOM 173 O PHE A 22 -8.370 14.152 2.507 1.00 18.52 O\nATOM 174 CB PHE A 22 -7.056 16.940 2.133 1.00 20.07 C\nATOM 175 CG PHE A 22 -5.864 16.707 3.050 1.00 20.15 C\nATOM 176 CD1 PHE A 22 -4.557 16.876 2.568 1.00 19.40 C\nATOM 177 CD2 PHE A 22 -6.087 16.309 4.378 1.00 20.10 C\nATOM 178 CE1 PHE A 22 -3.470 16.645 3.417 1.00 19.13 C\nATOM 179 CE2 PHE A 22 -4.990 16.084 5.212 1.00 19.31 C\nATOM 180 CZ PHE A 22 -3.689 16.252 4.733 1.00 17.83 C\nATOM 181 N ILE A 23 -6.405 13.564 1.627 1.00 18.35 N\nATOM 182 CA ILE A 23 -6.355 12.265 2.331 1.00 18.23 C\nATOM 183 C ILE A 23 -4.971 12.122 2.984 1.00 16.93 C\nATOM 184 O ILE A 23 -3.940 12.428 2.364 1.00 16.12 O\nATOM 185 CB ILE A 23 -6.622 11.072 1.342 1.00 18.27 C\nATOM 186 CG1 ILE A 23 -8.034 11.206 0.781 1.00 18.56 C\nATOM 187 CG2 ILE A 23 -6.471 9.715 2.052 1.00 18.42 C\nATOM 188 CD1 ILE A 23 -8.508 10.095 -0.154 1.00 21.04 C\nATOM 189 N ALA A 24 -4.936 11.740 4.262 1.00 16.03 N\nATOM 190 CA ALA A 24 -3.683 11.532 4.994 1.00 16.38 C\nATOM 191 C ALA A 24 -3.682 10.120 5.573 1.00 15.30 C\nATOM 192 O ALA A 24 -4.736 9.689 6.051 1.00 14.90 O\nATOM 193 CB ALA A 24 -3.549 12.491 6.161 1.00 15.71 C\nATOM 194 N VAL A 25 -2.585 9.361 5.514 1.00 15.28 N\nATOM 195 CA VAL A 25 -2.487 8.043 6.156 1.00 15.05 C\nATOM 196 C VAL A 25 -1.097 7.911 6.781 1.00 14.89 C\nATOM 197 O VAL A 25 -0.130 8.534 6.323 1.00 14.67 O\nATOM 198 CB VAL A 25 -2.678 6.799 5.184 1.00 16.17 C\nATOM 199 CG1 VAL A 25 -4.079 6.821 4.593 1.00 14.78 C\nATOM 200 CG2 VAL A 25 -1.657 6.791 4.058 1.00 16.70 C\nATOM 201 N GLY A 26 -0.967 7.133 7.855 1.00 14.00 N\nATOM 202 CA GLY A 26 0.323 6.919 8.485 1.00 11.95 C\nATOM 203 C GLY A 26 0.578 5.429 8.552 1.00 11.06 C\nATOM 204 O GLY A 26 -0.372 4.657 8.746 1.00 12.34 O\nATOM 205 N TYR A 27 1.824 5.022 8.369 1.00 12.08 N\nATOM 206 CA TYR A 27 2.258 3.632 8.409 1.00 12.15 C\nATOM 207 C TYR A 27 3.471 3.447 9.313 1.00 10.89 C\nATOM 208 O TYR A 27 4.290 4.357 9.469 1.00 10.67 O\nATOM 209 CB TYR A 27 2.677 3.102 7.022 1.00 12.09 C\nATOM 210 CG TYR A 27 1.578 2.761 6.023 1.00 13.66 C\nATOM 211 CD1 TYR A 27 0.915 3.790 5.336 1.00 13.38 C\nATOM 212 CD2 TYR A 27 1.271 1.422 5.760 1.00 12.17 C\nATOM 213 CE1 TYR A 27 -0.045 3.487 4.383 1.00 15.05 C\nATOM 214 CE2 TYR A 27 0.303 1.114 4.806 1.00 15.31 C\nATOM 215 CZ TYR A 27 -0.346 2.151 4.117 1.00 16.68 C\nATOM 216 OH TYR A 27 -1.255 1.865 3.103 1.00 18.74 O\nATOM 217 N VAL A 28 3.539 2.285 9.961 1.00 12.05 N\nATOM 218 CA VAL A 28 4.747 1.838 10.664 1.00 12.54 C\nATOM 219 C VAL A 28 4.979 0.520 9.927 1.00 12.37 C\nATOM 220 O VAL A 28 4.120 -0.376 9.857 1.00 12.20 O\nATOM 221 CB VAL A 28 4.562 1.547 12.191 1.00 11.56 C\nATOM 222 CG1 VAL A 28 5.846 0.906 12.752 1.00 9.41 C\nATOM 223 CG2 VAL A 28 4.310 2.849 12.956 1.00 11.47 C\nATOM 224 N ASP A 29 6.158 0.484 9.307 1.00 14.47 N\nATOM 225 CA ASP A 29 6.579 -0.564 8.379 1.00 14.94 C\nATOM 226 C ASP A 29 5.453 -0.742 7.357 1.00 14.66 C\nATOM 227 O ASP A 29 4.988 0.258 6.796 1.00 13.83 O\nATOM 228 CB ASP A 29 6.862 -1.840 9.187 1.00 14.74 C\nATOM 229 CG ASP A 29 7.913 -1.646 10.268 1.00 17.74 C\nATOM 230 OD1 ASP A 29 8.843 -0.854 10.106 1.00 17.51 O\nATOM 231 OD2 ASP A 29 7.819 -2.287 11.309 1.00 18.45 O\nATOM 232 N ASP A 30 4.903 -1.940 7.208 1.00 15.81 N\nATOM 233 CA ASP A 30 3.852 -2.198 6.244 1.00 17.55 C\nATOM 234 C ASP A 30 2.466 -2.115 6.846 1.00 16.14 C\nATOM 235 O ASP A 30 1.465 -2.475 6.211 1.00 16.57 O\nATOM 236 CB ASP A 30 4.048 -3.592 5.627 1.00 18.65 C\nATOM 237 CG ASP A 30 5.349 -3.738 4.882 1.00 21.35 C\nATOM 238 OD1 ASP A 30 5.688 -2.853 4.098 1.00 23.08 O\nATOM 239 OD2 ASP A 30 6.031 -4.734 5.104 1.00 20.89 O\nATOM 240 N THR A 31 2.340 -1.648 8.077 1.00 15.31 N\nATOM 241 CA THR A 31 1.042 -1.589 8.731 1.00 15.03 C\nATOM 242 C THR A 31 0.538 -0.150 8.809 1.00 13.90 C\nATOM 243 O THR A 31 1.210 0.722 9.363 1.00 14.62 O\nATOM 244 CB THR A 31 1.179 -2.224 10.156 1.00 15.36 C\nATOM 245 OG1 THR A 31 1.598 -3.582 9.963 1.00 16.52 O\nATOM 246 CG2 THR A 31 -0.108 -2.168 10.963 1.00 13.39 C\nATOM 247 N GLN A 32 -0.624 0.109 8.210 1.00 13.44 N\nATOM 248 CA GLN A 32 -1.262 1.418 8.297 1.00 14.10 C\nATOM 249 C GLN A 32 -1.813 1.543 9.716 1.00 14.21 C\nATOM 250 O GLN A 32 -2.299 0.534 10.264 1.00 14.38 O\nATOM 251 CB GLN A 32 -2.412 1.518 7.331 1.00 15.57 C\nATOM 252 CG GLN A 32 -2.824 2.984 7.212 1.00 17.82 C\nATOM 253 CD GLN A 32 -4.167 3.215 6.564 1.00 19.53 C\nATOM 254 OE1 GLN A 32 -4.785 2.319 5.990 1.00 22.02 O\nATOM 255 NE2 GLN A 32 -4.679 4.429 6.687 1.00 19.62 N\nATOM 256 N PHE A 33 -1.712 2.718 10.337 1.00 13.02 N\nATOM 257 CA PHE A 33 -2.258 2.863 11.680 1.00 12.77 C\nATOM 258 C PHE A 33 -3.190 4.042 11.844 1.00 12.37 C\nATOM 259 O PHE A 33 -3.977 3.999 12.787 1.00 12.78 O\nATOM 260 CB PHE A 33 -1.100 2.941 12.735 1.00 11.21 C\nATOM 261 CG PHE A 33 -0.174 4.147 12.786 1.00 12.05 C\nATOM 262 CD1 PHE A 33 0.871 4.292 11.870 1.00 12.22 C\nATOM 263 CD2 PHE A 33 -0.365 5.133 13.762 1.00 12.76 C\nATOM 264 CE1 PHE A 33 1.708 5.407 11.932 1.00 12.06 C\nATOM 265 CE2 PHE A 33 0.476 6.242 13.817 1.00 12.11 C\nATOM 266 CZ PHE A 33 1.510 6.379 12.901 1.00 12.01 C\nATOM 267 N VAL A 34 -3.182 5.093 11.006 1.00 12.53 N\nATOM 268 CA VAL A 34 -4.109 6.229 11.149 1.00 12.78 C\nATOM 269 C VAL A 34 -4.531 6.723 9.783 1.00 13.14 C\nATOM 270 O VAL A 34 -3.837 6.396 8.814 1.00 14.41 O\nATOM 271 CB VAL A 34 -3.545 7.509 11.872 1.00 12.20 C\nATOM 272 CG1 VAL A 34 -3.454 7.227 13.375 1.00 13.59 C\nATOM 273 CG2 VAL A 34 -2.180 7.922 11.312 1.00 12.37 C\nATOM 274 N ARG A 35 -5.637 7.459 9.696 1.00 13.22 N\nATOM 275 CA ARG A 35 -6.081 8.089 8.454 1.00 14.70 C\nATOM 276 C ARG A 35 -6.919 9.326 8.783 1.00 15.56 C\nATOM 277 O ARG A 35 -7.448 9.455 9.895 1.00 15.96 O\nATOM 278 CB ARG A 35 -6.970 7.186 7.566 1.00 13.78 C\nATOM 279 CG ARG A 35 -8.253 6.699 8.211 1.00 17.66 C\nATOM 280 CD ARG A 35 -9.405 6.700 7.245 1.00 20.96 C\nATOM 281 NE ARG A 35 -10.626 6.355 7.938 1.00 24.40 N\nATOM 282 CZ ARG A 35 -11.438 5.343 7.590 1.00 27.44 C\nATOM 283 NH1 ARG A 35 -11.149 4.564 6.537 1.00 29.93 N\nATOM 284 NH2 ARG A 35 -12.525 5.117 8.342 1.00 28.20 N\nATOM 285 N PHE A 36 -7.001 10.230 7.815 1.00 14.86 N\nATOM 286 CA PHE A 36 -7.874 11.371 7.845 1.00 15.38 C\nATOM 287 C PHE A 36 -8.360 11.492 6.393 1.00 16.97 C\nATOM 288 O PHE A 36 -7.575 11.487 5.435 1.00 15.22 O\nATOM 289 CB PHE A 36 -7.135 12.667 8.238 1.00 15.07 C\nATOM 290 CG PHE A 36 -8.036 13.908 8.202 1.00 14.95 C\nATOM 291 CD1 PHE A 36 -8.858 14.203 9.287 1.00 16.62 C\nATOM 292 CD2 PHE A 36 -8.074 14.738 7.071 1.00 16.88 C\nATOM 293 CE1 PHE A 36 -9.715 15.311 9.244 1.00 15.66 C\nATOM 294 CE2 PHE A 36 -8.930 15.845 7.032 1.00 15.28 C\nATOM 295 CZ PHE A 36 -9.751 16.132 8.116 1.00 16.55 C\nATOM 296 N ASP A 37 -9.665 11.578 6.196 1.00 17.66 N\nATOM 297 CA ASP A 37 -10.172 11.884 4.891 1.00 19.53 C\nATOM 298 C ASP A 37 -11.095 13.071 5.051 1.00 19.60 C\nATOM 299 O ASP A 37 -12.018 13.078 5.860 1.00 19.40 O\nATOM 300 CB ASP A 37 -10.942 10.706 4.287 1.00 19.58 C\nATOM 301 CG ASP A 37 -11.656 11.079 3.000 1.00 19.63 C\nATOM 302 OD1 ASP A 37 -11.185 11.919 2.240 1.00 21.81 O\nATOM 303 OD2 ASP A 37 -12.720 10.549 2.736 1.00 22.56 O\nATOM 304 N SER A 38 -10.791 14.072 4.243 1.00 21.76 N\nATOM 305 CA SER A 38 -11.530 15.318 4.133 1.00 23.85 C\nATOM 306 C SER A 38 -13.020 15.180 3.857 1.00 25.24 C\nATOM 307 O SER A 38 -13.811 15.989 4.342 1.00 24.71 O\nATOM 308 CB SER A 38 -10.931 16.153 3.017 1.00 25.59 C\nATOM 309 OG SER A 38 -10.882 15.430 1.775 1.00 25.91 O\nATOM 310 N ASP A 39 -13.420 14.183 3.072 1.00 26.76 N\nATOM 311 CA ASP A 39 -14.805 14.024 2.711 1.00 27.48 C\nATOM 312 C ASP A 39 -15.555 13.157 3.699 1.00 28.17 C\nATOM 313 O ASP A 39 -16.774 12.957 3.605 1.00 28.64 O\nATOM 314 CB ASP A 39 -14.873 13.428 1.320 1.00 28.42 C\nATOM 315 CG ASP A 39 -14.587 14.356 0.133 1.00 30.10 C\nATOM 316 OD1 ASP A 39 -14.095 15.479 0.257 1.00 30.06 O\nATOM 317 OD2 ASP A 39 -14.810 13.929 -1.005 1.00 30.03 O\nATOM 318 N ALA A 40 -14.851 12.596 4.677 1.00 28.20 N\nATOM 319 CA ALA A 40 -15.492 11.769 5.688 1.00 28.47 C\nATOM 320 C ALA A 40 -16.213 12.628 6.719 1.00 27.73 C\nATOM 321 O ALA A 40 -15.821 13.754 7.039 1.00 28.49 O\nATOM 322 CB ALA A 40 -14.460 10.903 6.411 1.00 27.35 C\nATOM 323 N ALA A 41 -17.271 12.047 7.272 1.00 27.64 N\nATOM 324 CA ALA A 41 -18.105 12.713 8.260 1.00 27.67 C\nATOM 325 C ALA A 41 -17.441 13.149 9.560 1.00 27.66 C\nATOM 326 O ALA A 41 -17.674 14.285 9.974 1.00 29.15 O\nATOM 327 CB ALA A 41 -19.272 11.812 8.623 1.00 28.14 C\nATOM 328 N SER A 42 -16.558 12.347 10.185 1.00 26.34 N\nATOM 329 CA SER A 42 -15.998 12.667 11.500 1.00 24.23 C\nATOM 330 C SER A 42 -15.161 13.936 11.604 1.00 22.56 C\nATOM 331 O SER A 42 -15.207 14.656 12.598 1.00 23.37 O\nATOM 332 CB SER A 42 -15.158 11.482 11.956 1.00 24.53 C\nATOM 333 OG SER A 42 -14.220 11.193 10.929 1.00 25.09 O\nATOM 334 N GLN A 43 -14.362 14.178 10.567 1.00 20.83 N\nATOM 335 CA GLN A 43 -13.396 15.254 10.496 1.00 19.73 C\nATOM 336 C GLN A 43 -12.346 15.127 11.598 1.00 19.28 C\nATOM 337 O GLN A 43 -11.851 16.109 12.176 1.00 19.95 O\nATOM 338 CB GLN A 43 -14.118 16.600 10.584 1.00 19.73 C\nATOM 339 CG GLN A 43 -14.951 16.859 9.339 1.00 21.16 C\nATOM 340 CD GLN A 43 -14.125 17.071 8.069 1.00 20.75 C\nATOM 341 OE1 GLN A 43 -13.359 18.033 7.932 1.00 21.43 O\nATOM 342 NE2 GLN A 43 -14.273 16.168 7.123 1.00 19.32 N\nATOM 343 N ARG A 44 -11.965 13.878 11.855 1.00 17.95 N\nATOM 344 CA ARG A 44 -10.974 13.538 12.853 1.00 18.06 C\nATOM 345 C ARG A 44 -9.953 12.558 12.310 1.00 17.71 C\nATOM 346 O ARG A 44 -10.250 11.847 11.349 1.00 19.34 O\nATOM 347 CB ARG A 44 -11.645 12.906 14.075 1.00 18.24 C\nATOM 348 CG ARG A 44 -12.439 13.953 14.859 1.00 19.91 C\nATOM 349 CD ARG A 44 -12.845 13.514 16.237 1.00 19.62 C\nATOM 350 NE ARG A 44 -11.723 13.096 17.074 1.00 21.57 N\nATOM 351 CZ ARG A 44 -11.016 13.906 17.887 1.00 20.93 C\nATOM 352 NH1 ARG A 44 -11.247 15.227 17.991 1.00 20.22 N\nATOM 353 NH2 ARG A 44 -10.131 13.350 18.716 1.00 20.71 N\nATOM 354 N MET A 45 -8.736 12.538 12.856 1.00 17.08 N\nATOM 355 CA MET A 45 -7.774 11.479 12.579 1.00 15.38 C\nATOM 356 C MET A 45 -8.379 10.215 13.204 1.00 16.65 C\nATOM 357 O MET A 45 -8.865 10.268 14.344 1.00 17.57 O\nATOM 358 CB MET A 45 -6.455 11.794 13.250 1.00 13.68 C\nATOM 359 CG MET A 45 -5.312 10.853 12.904 1.00 14.14 C\nATOM 360 SD MET A 45 -4.655 11.101 11.222 1.00 15.66 S\nATOM 361 CE MET A 45 -3.226 12.057 11.598 1.00 12.27 C\nATOM 362 N GLU A 46 -8.363 9.073 12.516 1.00 16.66 N\nATOM 363 CA GLU A 46 -8.959 7.835 12.978 1.00 16.93 C\nATOM 364 C GLU A 46 -7.924 6.733 13.074 1.00 16.58 C\nATOM 365 O GLU A 46 -6.964 6.744 12.305 1.00 15.34 O\nATOM 366 CB GLU A 46 -10.047 7.364 12.034 1.00 17.99 C\nATOM 367 CG GLU A 46 -11.141 8.401 11.905 1.00 20.98 C\nATOM 368 CD GLU A 46 -12.298 7.988 11.044 1.00 23.21 C\nATOM 369 OE1 GLU A 46 -12.161 7.129 10.180 1.00 27.19 O\nATOM 370 OE2 GLU A 46 -13.380 8.509 11.244 1.00 26.86 O\nATOM 371 N PRO A 47 -8.043 5.798 14.032 1.00 17.51 N\nATOM 372 CA PRO A 47 -7.212 4.587 14.151 1.00 17.95 C\nATOM 373 C PRO A 47 -7.465 3.534 13.066 1.00 16.39 C\nATOM 374 O PRO A 47 -8.598 3.338 12.619 1.00 15.11 O\nATOM 375 CB PRO A 47 -7.526 4.100 15.557 1.00 17.79 C\nATOM 376 CG PRO A 47 -9.004 4.445 15.701 1.00 18.21 C\nATOM 377 CD PRO A 47 -9.017 5.858 15.133 1.00 17.76 C\nATOM 378 N ARG A 48 -6.424 2.863 12.587 1.00 16.50 N\nATOM 379 CA ARG A 48 -6.558 1.852 11.556 1.00 18.37 C\nATOM 380 C ARG A 48 -5.782 0.593 11.938 1.00 19.41 C\nATOM 381 O ARG A 48 -5.657 -0.337 11.140 1.00 19.42 O\nATOM 382 CB ARG A 48 -6.040 2.384 10.196 1.00 17.86 C\nATOM 383 CG ARG A 48 -6.729 3.652 9.742 1.00 18.04 C\nATOM 384 CD ARG A 48 -8.176 3.350 9.443 1.00 21.46 C\nATOM 385 NE ARG A 48 -8.258 2.917 8.070 1.00 23.87 N\nATOM 386 CZ ARG A 48 -9.236 2.175 7.567 1.00 25.44 C\nATOM 387 NH1 ARG A 48 -10.244 1.751 8.337 1.00 26.57 N\nATOM 388 NH2 ARG A 48 -9.235 1.994 6.244 1.00 27.15 N\nATOM 389 N ALA A 49 -5.304 0.536 13.179 1.00 20.35 N\nATOM 390 CA ALA A 49 -4.535 -0.569 13.706 1.00 20.93 C\nATOM 391 C ALA A 49 -4.970 -0.729 15.166 1.00 22.59 C\nATOM 392 O ALA A 49 -5.070 0.272 15.898 1.00 21.99 O\nATOM 393 CB ALA A 49 -3.043 -0.276 13.692 1.00 19.80 C\nATOM 394 N PRO A 50 -5.139 -1.964 15.659 1.00 24.07 N\nATOM 395 CA PRO A 50 -5.676 -2.251 16.995 1.00 24.71 C\nATOM 396 C PRO A 50 -4.794 -1.652 18.065 1.00 24.85 C\nATOM 397 O PRO A 50 -5.253 -1.081 19.046 1.00 26.72 O\nATOM 398 CB PRO A 50 -5.737 -3.750 17.076 1.00 25.37 C\nATOM 399 CG PRO A 50 -5.783 -4.145 15.616 1.00 25.82 C\nATOM 400 CD PRO A 50 -4.782 -3.205 14.975 1.00 24.21 C\nATOM 401 N TRP A 51 -3.481 -1.731 17.883 1.00 24.80 N\nATOM 402 CA TRP A 51 -2.570 -1.179 18.849 1.00 24.35 C\nATOM 403 C TRP A 51 -2.625 0.338 19.012 1.00 24.67 C\nATOM 404 O TRP A 51 -2.162 0.836 20.038 1.00 25.38 O\nATOM 405 CB TRP A 51 -1.159 -1.627 18.488 1.00 25.28 C\nATOM 406 CG TRP A 51 -0.620 -1.327 17.089 1.00 25.33 C\nATOM 407 CD1 TRP A 51 -0.684 -2.252 16.070 1.00 24.72 C\nATOM 408 CD2 TRP A 51 0.000 -0.165 16.722 1.00 24.35 C\nATOM 409 NE1 TRP A 51 -0.100 -1.679 15.047 1.00 24.72 N\nATOM 410 CE2 TRP A 51 0.322 -0.441 15.379 1.00 25.16 C\nATOM 411 CE3 TRP A 51 0.332 1.059 17.315 1.00 23.78 C\nATOM 412 CZ2 TRP A 51 0.983 0.520 14.607 1.00 24.11 C\nATOM 413 CZ3 TRP A 51 0.995 2.013 16.536 1.00 23.91 C\nATOM 414 CH2 TRP A 51 1.316 1.748 15.197 1.00 23.21 C\nATOM 415 N ILE A 52 -3.189 1.143 18.100 1.00 23.27 N\nATOM 416 CA ILE A 52 -3.196 2.592 18.316 1.00 22.70 C\nATOM 417 C ILE A 52 -4.540 3.036 18.927 1.00 23.83 C\nATOM 418 O ILE A 52 -4.697 4.118 19.508 1.00 23.95 O\nATOM 419 CB ILE A 52 -2.851 3.286 16.919 1.00 20.22 C\nATOM 420 CG1 ILE A 52 -2.511 4.781 17.090 1.00 19.97 C\nATOM 421 CG2 ILE A 52 -4.020 3.173 15.982 1.00 18.42 C\nATOM 422 CD1 ILE A 52 -1.120 5.181 17.633 1.00 15.42 C\nATOM 423 N GLU A 53 -5.532 2.152 18.902 1.00 26.00 N\nATOM 424 CA GLU A 53 -6.862 2.434 19.387 1.00 28.35 C\nATOM 425 C GLU A 53 -6.912 2.745 20.866 1.00 30.28 C\nATOM 426 O GLU A 53 -7.916 3.261 21.364 1.00 31.53 O\nATOM 427 CB GLU A 53 -7.731 1.247 19.050 1.00 28.83 C\nATOM 428 CG GLU A 53 -7.903 1.292 17.541 1.00 32.52 C\nATOM 429 CD GLU A 53 -8.460 0.079 16.813 1.00 35.59 C\nATOM 430 OE1 GLU A 53 -9.001 -0.819 17.465 1.00 36.19 O\nATOM 431 OE2 GLU A 53 -8.323 0.042 15.578 1.00 37.13 O\nATOM 432 N GLN A 54 -5.869 2.439 21.632 1.00 31.69 N\nATOM 433 CA GLN A 54 -5.911 2.814 23.020 1.00 32.95 C\nATOM 434 C GLN A 54 -5.075 4.022 23.386 1.00 32.09 C\nATOM 435 O GLN A 54 -4.867 4.271 24.583 1.00 32.17 O\nATOM 436 CB GLN A 54 -5.539 1.591 23.883 1.00 35.02 C\nATOM 437 CG GLN A 54 -6.787 0.738 24.187 1.00 36.74 C\nATOM 438 CD GLN A 54 -7.973 1.528 24.770 1.00 39.08 C\nATOM 439 OE1 GLN A 54 -7.991 2.034 25.910 1.00 40.51 O\nATOM 440 NE2 GLN A 54 -8.998 1.724 23.948 1.00 39.04 N\nATOM 441 N GLU A 55 -4.627 4.812 22.400 1.00 30.58 N\nATOM 442 CA GLU A 55 -3.986 6.092 22.686 1.00 29.60 C\nATOM 443 C GLU A 55 -5.062 6.990 23.295 1.00 27.41 C\nATOM 444 O GLU A 55 -6.268 6.758 23.119 1.00 28.01 O\nATOM 445 CB GLU A 55 -3.446 6.739 21.402 1.00 30.87 C\nATOM 446 CG GLU A 55 -2.067 6.260 20.894 1.00 33.64 C\nATOM 447 CD GLU A 55 -0.814 6.644 21.684 1.00 35.14 C\nATOM 448 OE1 GLU A 55 -0.864 7.448 22.615 1.00 37.80 O\nATOM 449 OE2 GLU A 55 0.271 6.132 21.416 1.00 34.78 O\nATOM 450 N GLY A 56 -4.702 8.002 24.068 1.00 26.72 N\nATOM 451 CA GLY A 56 -5.718 8.838 24.730 1.00 25.14 C\nATOM 452 C GLY A 56 -6.431 9.892 23.858 1.00 22.89 C\nATOM 453 O GLY A 56 -6.010 10.146 22.711 1.00 22.76 O\nATOM 454 N PRO A 57 -7.443 10.636 24.380 1.00 20.86 N\nATOM 455 CA PRO A 57 -8.001 11.825 23.722 1.00 17.65 C\nATOM 456 C PRO A 57 -6.967 12.896 23.445 1.00 17.24 C\nATOM 457 O PRO A 57 -7.061 13.499 22.398 1.00 16.71 O\nATOM 458 CB PRO A 57 -9.112 12.284 24.631 1.00 16.42 C\nATOM 459 CG PRO A 57 -8.808 11.660 25.968 1.00 16.98 C\nATOM 460 CD PRO A 57 -8.191 10.322 25.600 1.00 19.30 C\nATOM 461 N GLU A 58 -5.926 13.130 24.260 1.00 17.36 N\nATOM 462 CA GLU A 58 -4.882 14.102 23.936 1.00 18.99 C\nATOM 463 C GLU A 58 -4.251 13.795 22.578 1.00 18.57 C\nATOM 464 O GLU A 58 -4.122 14.683 21.724 1.00 17.84 O\nATOM 465 CB GLU A 58 -3.749 14.082 24.953 1.00 21.05 C\nATOM 466 CG GLU A 58 -3.337 15.377 25.635 1.00 27.89 C\nATOM 467 CD GLU A 58 -3.493 16.696 24.885 1.00 30.76 C\nATOM 468 OE1 GLU A 58 -2.638 17.063 24.103 1.00 34.76 O\nATOM 469 OE2 GLU A 58 -4.464 17.416 25.109 1.00 32.97 O\nATOM 470 N TYR A 59 -3.927 12.489 22.353 1.00 18.19 N\nATOM 471 CA TYR A 59 -3.332 12.025 21.099 1.00 17.31 C\nATOM 472 C TYR A 59 -4.267 12.325 19.943 1.00 16.30 C\nATOM 473 O TYR A 59 -3.920 13.072 19.035 1.00 18.07 O\nATOM 474 CB TYR A 59 -3.059 10.516 21.156 1.00 16.86 C\nATOM 475 CG TYR A 59 -2.353 9.982 19.925 1.00 16.85 C\nATOM 476 CD1 TYR A 59 -0.966 10.120 19.796 1.00 17.05 C\nATOM 477 CD2 TYR A 59 -3.093 9.365 18.905 1.00 17.38 C\nATOM 478 CE1 TYR A 59 -0.320 9.647 18.647 1.00 16.30 C\nATOM 479 CE2 TYR A 59 -2.452 8.890 17.757 1.00 15.76 C\nATOM 480 CZ TYR A 59 -1.068 9.036 17.638 1.00 15.58 C\nATOM 481 OH TYR A 59 -0.423 8.562 16.518 1.00 15.40 O\nATOM 482 N TRP A 60 -5.486 11.809 20.011 1.00 16.31 N\nATOM 483 CA TRP A 60 -6.416 11.986 18.930 1.00 16.18 C\nATOM 484 C TRP A 60 -6.809 13.431 18.658 1.00 17.14 C\nATOM 485 O TRP A 60 -6.890 13.799 17.484 1.00 15.62 O\nATOM 486 CB TRP A 60 -7.627 11.121 19.217 1.00 17.38 C\nATOM 487 CG TRP A 60 -7.243 9.639 19.131 1.00 19.67 C\nATOM 488 CD1 TRP A 60 -7.247 8.837 20.242 1.00 19.43 C\nATOM 489 CD2 TRP A 60 -6.760 8.981 18.006 1.00 20.65 C\nATOM 490 NE1 TRP A 60 -6.760 7.685 19.844 1.00 20.80 N\nATOM 491 CE2 TRP A 60 -6.450 7.711 18.536 1.00 20.16 C\nATOM 492 CE3 TRP A 60 -6.536 9.266 16.645 1.00 18.90 C\nATOM 493 CZ2 TRP A 60 -5.912 6.722 17.714 1.00 19.51 C\nATOM 494 CZ3 TRP A 60 -5.989 8.273 15.834 1.00 18.27 C\nATOM 495 CH2 TRP A 60 -5.677 7.014 16.361 1.00 18.87 C\nATOM 496 N ASP A 61 -6.999 14.298 19.665 1.00 16.88 N\nATOM 497 CA ASP A 61 -7.350 15.689 19.442 1.00 16.95 C\nATOM 498 C ASP A 61 -6.165 16.453 18.884 1.00 16.77 C\nATOM 499 O ASP A 61 -6.308 17.254 17.950 1.00 16.19 O\nATOM 500 CB ASP A 61 -7.791 16.372 20.738 1.00 18.26 C\nATOM 501 CG ASP A 61 -9.064 15.838 21.376 1.00 20.20 C\nATOM 502 OD1 ASP A 61 -9.856 15.148 20.717 1.00 20.93 O\nATOM 503 OD2 ASP A 61 -9.270 16.110 22.555 1.00 21.48 O\nATOM 504 N GLY A 62 -4.964 16.176 19.375 1.00 15.63 N\nATOM 505 CA GLY A 62 -3.768 16.821 18.887 1.00 15.62 C\nATOM 506 C GLY A 62 -3.450 16.485 17.434 1.00 16.55 C\nATOM 507 O GLY A 62 -3.091 17.394 16.661 1.00 16.12 O\nATOM 508 N GLU A 63 -3.542 15.194 17.064 1.00 16.61 N\nATOM 509 CA GLU A 63 -3.290 14.749 15.688 1.00 16.27 C\nATOM 510 C GLU A 63 -4.386 15.257 14.755 1.00 15.50 C\nATOM 511 O GLU A 63 -4.087 15.668 13.636 1.00 13.80 O\nATOM 512 CB GLU A 63 -3.214 13.203 15.622 1.00 15.08 C\nATOM 513 CG GLU A 63 -2.015 12.620 16.369 1.00 15.49 C\nATOM 514 CD GLU A 63 -0.644 13.134 15.955 1.00 15.45 C\nATOM 515 OE1 GLU A 63 -0.094 12.646 14.981 1.00 16.67 O\nATOM 516 OE2 GLU A 63 -0.062 14.023 16.579 1.00 17.08 O\nATOM 517 N THR A 64 -5.653 15.279 15.186 1.00 15.73 N\nATOM 518 CA THR A 64 -6.738 15.830 14.389 1.00 17.52 C\nATOM 519 C THR A 64 -6.402 17.304 14.111 1.00 17.97 C\nATOM 520 O THR A 64 -6.506 17.778 12.981 1.00 17.73 O\nATOM 521 CB THR A 64 -8.076 15.659 15.186 1.00 17.77 C\nATOM 522 OG1 THR A 64 -8.335 14.255 15.303 1.00 17.61 O\nATOM 523 CG2 THR A 64 -9.260 16.348 14.528 1.00 18.68 C\nATOM 524 N ARG A 65 -5.948 18.065 15.104 1.00 19.41 N\nATOM 525 CA ARG A 65 -5.602 19.474 14.939 1.00 20.15 C\nATOM 526 C ARG A 65 -4.480 19.663 13.926 1.00 17.76 C\nATOM 527 O ARG A 65 -4.587 20.452 12.986 1.00 16.60 O\nATOM 528 CB ARG A 65 -5.203 20.013 16.307 1.00 22.71 C\nATOM 529 CG ARG A 65 -4.826 21.468 16.302 1.00 27.48 C\nATOM 530 CD ARG A 65 -4.267 21.869 17.660 1.00 32.93 C\nATOM 531 NE ARG A 65 -2.967 21.279 18.015 1.00 36.72 N\nATOM 532 CZ ARG A 65 -1.812 21.582 17.390 1.00 37.95 C\nATOM 533 NH1 ARG A 65 -1.769 22.444 16.355 1.00 40.87 N\nATOM 534 NH2 ARG A 65 -0.675 21.087 17.881 1.00 39.13 N\nATOM 535 N LYS A 66 -3.398 18.917 14.092 1.00 17.05 N\nATOM 536 CA LYS A 66 -2.261 19.014 13.200 1.00 18.07 C\nATOM 537 C LYS A 66 -2.550 18.501 11.781 1.00 18.01 C\nATOM 538 O LYS A 66 -2.060 19.102 10.803 1.00 18.27 O\nATOM 539 CB LYS A 66 -1.059 18.255 13.801 1.00 17.72 C\nATOM 540 CG LYS A 66 -0.514 18.915 15.087 1.00 19.71 C\nATOM 541 CD LYS A 66 0.801 18.350 15.641 1.00 18.83 C\nATOM 542 CE LYS A 66 0.531 16.968 16.172 1.00 21.66 C\nATOM 543 NZ LYS A 66 1.711 16.142 16.369 1.00 20.12 N\nATOM 544 N VAL A 67 -3.354 17.442 11.591 1.00 17.03 N\nATOM 545 CA VAL A 67 -3.664 16.930 10.268 1.00 15.84 C\nATOM 546 C VAL A 67 -4.541 17.930 9.545 1.00 17.46 C\nATOM 547 O VAL A 67 -4.297 18.160 8.360 1.00 17.00 O\nATOM 548 CB VAL A 67 -4.352 15.502 10.371 1.00 15.85 C\nATOM 549 CG1 VAL A 67 -5.834 15.497 10.681 1.00 13.25 C\nATOM 550 CG2 VAL A 67 -4.064 14.833 9.037 1.00 14.94 C\nATOM 551 N LYS A 68 -5.476 18.610 10.210 1.00 19.03 N\nATOM 552 CA LYS A 68 -6.287 19.627 9.560 1.00 20.13 C\nATOM 553 C LYS A 68 -5.454 20.840 9.191 1.00 20.16 C\nATOM 554 O LYS A 68 -5.707 21.439 8.137 1.00 20.55 O\nATOM 555 CB LYS A 68 -7.428 20.010 10.483 1.00 22.26 C\nATOM 556 CG LYS A 68 -8.437 18.873 10.383 1.00 23.89 C\nATOM 557 CD LYS A 68 -9.357 18.734 11.556 1.00 25.65 C\nATOM 558 CE LYS A 68 -10.317 19.867 11.658 1.00 27.21 C\nATOM 559 NZ LYS A 68 -11.408 19.436 12.506 1.00 29.77 N\nATOM 560 N ALA A 69 -4.426 21.190 9.981 1.00 19.38 N\nATOM 561 CA ALA A 69 -3.499 22.264 9.617 1.00 19.36 C\nATOM 562 C ALA A 69 -2.789 21.896 8.318 1.00 19.63 C\nATOM 563 O ALA A 69 -2.636 22.730 7.423 1.00 19.14 O\nATOM 564 CB ALA A 69 -2.412 22.471 10.657 1.00 17.67 C\nATOM 565 N HIS A 70 -2.393 20.615 8.184 1.00 19.39 N\nATOM 566 CA HIS A 70 -1.750 20.116 6.966 1.00 19.06 C\nATOM 567 C HIS A 70 -2.694 20.232 5.770 1.00 18.03 C\nATOM 568 O HIS A 70 -2.266 20.513 4.648 1.00 17.29 O\nATOM 569 CB HIS A 70 -1.351 18.629 7.063 1.00 20.57 C\nATOM 570 CG HIS A 70 -0.134 18.293 7.940 1.00 24.25 C\nATOM 571 ND1 HIS A 70 0.147 18.655 9.194 1.00 25.89 N\nATOM 572 CD2 HIS A 70 0.915 17.491 7.537 1.00 23.15 C\nATOM 573 CE1 HIS A 70 1.295 18.115 9.554 1.00 25.74 C\nATOM 574 NE2 HIS A 70 1.745 17.415 8.546 1.00 23.07 N\nATOM 575 N SER A 71 -3.964 19.942 5.971 1.00 18.68 N\nATOM 576 CA SER A 71 -4.969 20.031 4.941 1.00 20.31 C\nATOM 577 C SER A 71 -5.007 21.446 4.348 1.00 22.25 C\nATOM 578 O SER A 71 -4.909 21.676 3.131 1.00 21.76 O\nATOM 579 CB SER A 71 -6.243 19.629 5.633 1.00 21.23 C\nATOM 580 OG SER A 71 -7.396 19.717 4.836 1.00 25.71 O\nATOM 581 N GLN A 72 -5.091 22.423 5.256 1.00 23.16 N\nATOM 582 CA GLN A 72 -5.124 23.819 4.887 1.00 22.99 C\nATOM 583 C GLN A 72 -3.817 24.306 4.301 1.00 22.18 C\nATOM 584 O GLN A 72 -3.949 25.056 3.333 1.00 23.31 O\nATOM 585 CB GLN A 72 -5.507 24.653 6.102 1.00 25.32 C\nATOM 586 CG GLN A 72 -6.985 24.456 6.451 1.00 29.62 C\nATOM 587 CD GLN A 72 -7.936 24.746 5.291 1.00 32.28 C\nATOM 588 OE1 GLN A 72 -8.048 25.883 4.825 1.00 34.97 O\nATOM 589 NE2 GLN A 72 -8.653 23.765 4.749 1.00 32.77 N\nATOM 590 N THR A 73 -2.575 23.962 4.692 1.00 20.93 N\nATOM 591 CA THR A 73 -1.437 24.500 3.948 1.00 21.71 C\nATOM 592 C THR A 73 -1.478 23.929 2.530 1.00 21.39 C\nATOM 593 O THR A 73 -1.254 24.686 1.599 1.00 20.66 O\nATOM 594 CB THR A 73 -0.018 24.183 4.576 1.00 22.07 C\nATOM 595 OG1 THR A 73 0.242 22.777 4.466 1.00 24.92 O\nATOM 596 CG2 THR A 73 0.084 24.712 6.008 1.00 18.92 C\nATOM 597 N HIS A 74 -1.906 22.667 2.341 1.00 21.97 N\nATOM 598 CA HIS A 74 -2.034 22.072 1.018 1.00 22.27 C\nATOM 599 C HIS A 74 -3.087 22.719 0.144 1.00 21.84 C\nATOM 600 O HIS A 74 -2.950 22.716 -1.080 1.00 21.12 O\nATOM 601 CB HIS A 74 -2.378 20.603 1.092 1.00 24.49 C\nATOM 602 CG HIS A 74 -1.143 19.757 1.346 1.00 26.68 C\nATOM 603 ND1 HIS A 74 -0.654 19.374 2.520 1.00 28.70 N\nATOM 604 CD2 HIS A 74 -0.314 19.270 0.373 1.00 28.24 C\nATOM 605 CE1 HIS A 74 0.431 18.685 2.294 1.00 28.15 C\nATOM 606 NE2 HIS A 74 0.631 18.628 1.002 1.00 28.49 N\nATOM 607 N ARG A 75 -4.151 23.273 0.717 1.00 22.46 N\nATOM 608 CA ARG A 75 -5.113 23.957 -0.108 1.00 24.67 C\nATOM 609 C ARG A 75 -4.614 25.341 -0.519 1.00 24.82 C\nATOM 610 O ARG A 75 -5.000 25.843 -1.582 1.00 25.46 O\nATOM 611 CB ARG A 75 -6.451 24.025 0.628 1.00 27.46 C\nATOM 612 CG ARG A 75 -6.882 25.244 1.357 1.00 30.81 C\nATOM 613 CD ARG A 75 -8.386 25.257 1.265 1.00 34.27 C\nATOM 614 NE ARG A 75 -8.858 26.282 2.176 1.00 40.04 N\nATOM 615 CZ ARG A 75 -9.823 27.168 1.890 1.00 42.48 C\nATOM 616 NH1 ARG A 75 -10.431 27.170 0.706 1.00 44.17 N\nATOM 617 NH2 ARG A 75 -10.198 28.025 2.841 1.00 43.96 N\nATOM 618 N VAL A 76 -3.718 25.961 0.248 1.00 23.09 N\nATOM 619 CA VAL A 76 -3.084 27.186 -0.189 1.00 23.43 C\nATOM 620 C VAL A 76 -2.069 26.795 -1.259 1.00 24.28 C\nATOM 621 O VAL A 76 -1.995 27.432 -2.324 1.00 24.60 O\nATOM 622 CB VAL A 76 -2.417 27.886 1.018 1.00 23.64 C\nATOM 623 CG1 VAL A 76 -1.459 29.000 0.628 1.00 22.44 C\nATOM 624 CG2 VAL A 76 -3.534 28.522 1.824 1.00 23.11 C\nATOM 625 N ASP A 77 -1.306 25.723 -1.022 1.00 23.65 N\nATOM 626 CA ASP A 77 -0.324 25.187 -1.950 1.00 22.67 C\nATOM 627 C ASP A 77 -0.898 24.970 -3.339 1.00 21.02 C\nATOM 628 O ASP A 77 -0.242 25.309 -4.326 1.00 20.74 O\nATOM 629 CB ASP A 77 0.237 23.828 -1.478 1.00 23.68 C\nATOM 630 CG ASP A 77 1.168 23.814 -0.267 1.00 24.71 C\nATOM 631 OD1 ASP A 77 1.713 24.857 0.108 1.00 24.02 O\nATOM 632 OD2 ASP A 77 1.349 22.733 0.303 1.00 25.06 O\nATOM 633 N LEU A 78 -2.111 24.436 -3.448 1.00 19.72 N\nATOM 634 CA LEU A 78 -2.722 24.222 -4.750 1.00 19.77 C\nATOM 635 C LEU A 78 -2.833 25.521 -5.565 1.00 20.99 C\nATOM 636 O LEU A 78 -2.488 25.573 -6.761 1.00 19.62 O\nATOM 637 CB LEU A 78 -4.095 23.559 -4.538 1.00 18.03 C\nATOM 638 CG LEU A 78 -4.094 22.017 -4.351 1.00 17.72 C\nATOM 639 CD1 LEU A 78 -5.456 21.554 -3.880 1.00 19.21 C\nATOM 640 CD2 LEU A 78 -3.805 21.300 -5.661 1.00 17.01 C\nATOM 641 N GLY A 79 -3.211 26.619 -4.906 1.00 20.77 N\nATOM 642 CA GLY A 79 -3.270 27.911 -5.550 1.00 21.28 C\nATOM 643 C GLY A 79 -1.875 28.422 -5.927 1.00 22.22 C\nATOM 644 O GLY A 79 -1.640 28.857 -7.060 1.00 23.83 O\nATOM 645 N THR A 80 -0.935 28.358 -4.994 1.00 22.35 N\nATOM 646 CA THR A 80 0.432 28.804 -5.174 1.00 23.10 C\nATOM 647 C THR A 80 1.086 28.165 -6.379 1.00 24.23 C\nATOM 648 O THR A 80 1.681 28.865 -7.194 1.00 23.99 O\nATOM 649 CB THR A 80 1.225 28.468 -3.914 1.00 23.05 C\nATOM 650 OG1 THR A 80 0.489 29.003 -2.814 1.00 24.06 O\nATOM 651 CG2 THR A 80 2.635 28.991 -3.973 1.00 23.58 C\nATOM 652 N LEU A 81 0.960 26.842 -6.522 1.00 25.13 N\nATOM 653 CA LEU A 81 1.553 26.096 -7.626 1.00 25.43 C\nATOM 654 C LEU A 81 0.836 26.432 -8.935 1.00 26.62 C\nATOM 655 O LEU A 81 1.512 26.621 -9.947 1.00 27.12 O\nATOM 656 CB LEU A 81 1.460 24.600 -7.321 1.00 24.36 C\nATOM 657 CG LEU A 81 2.387 24.036 -6.230 1.00 23.48 C\nATOM 658 CD1 LEU A 81 1.811 22.777 -5.630 1.00 23.05 C\nATOM 659 CD2 LEU A 81 3.734 23.750 -6.836 1.00 21.55 C\nATOM 660 N ARG A 82 -0.497 26.572 -8.924 1.00 27.81 N\nATOM 661 CA ARG A 82 -1.261 26.990 -10.096 1.00 28.96 C\nATOM 662 C ARG A 82 -0.711 28.328 -10.579 1.00 28.46 C\nATOM 663 O ARG A 82 -0.574 28.565 -11.778 1.00 28.70 O\nATOM 664 CB ARG A 82 -2.717 27.122 -9.707 1.00 30.25 C\nATOM 665 CG ARG A 82 -3.701 27.527 -10.786 1.00 34.41 C\nATOM 666 CD ARG A 82 -5.064 27.648 -10.110 1.00 37.31 C\nATOM 667 NE ARG A 82 -5.843 28.777 -10.591 1.00 40.85 N\nATOM 668 CZ ARG A 82 -5.594 30.048 -10.236 1.00 42.10 C\nATOM 669 NH1 ARG A 82 -4.597 30.350 -9.401 1.00 44.87 N\nATOM 670 NH2 ARG A 82 -6.414 31.013 -10.631 1.00 43.11 N\nATOM 671 N GLY A 83 -0.357 29.197 -9.633 1.00 28.21 N\nATOM 672 CA GLY A 83 0.291 30.464 -9.910 1.00 28.09 C\nATOM 673 C GLY A 83 1.700 30.287 -10.473 1.00 27.99 C\nATOM 674 O GLY A 83 2.021 30.872 -11.511 1.00 29.36 O\nATOM 675 N TYR A 84 2.561 29.470 -9.871 1.00 26.94 N\nATOM 676 CA TYR A 84 3.919 29.256 -10.354 1.00 27.56 C\nATOM 677 C TYR A 84 3.981 28.695 -11.763 1.00 27.86 C\nATOM 678 O TYR A 84 4.924 28.919 -12.523 1.00 28.01 O\nATOM 679 CB TYR A 84 4.689 28.277 -9.460 1.00 28.88 C\nATOM 680 CG TYR A 84 5.046 28.747 -8.049 1.00 30.13 C\nATOM 681 CD1 TYR A 84 4.930 30.099 -7.670 1.00 30.91 C\nATOM 682 CD2 TYR A 84 5.522 27.809 -7.128 1.00 30.86 C\nATOM 683 CE1 TYR A 84 5.277 30.515 -6.382 1.00 30.99 C\nATOM 684 CE2 TYR A 84 5.874 28.217 -5.839 1.00 31.51 C\nATOM 685 CZ TYR A 84 5.754 29.570 -5.472 1.00 31.90 C\nATOM 686 OH TYR A 84 6.111 29.970 -4.191 1.00 30.61 O\nATOM 687 N TYR A 85 2.985 27.892 -12.093 1.00 28.17 N\nATOM 688 CA TYR A 85 2.942 27.288 -13.393 1.00 29.41 C\nATOM 689 C TYR A 85 2.012 28.008 -14.357 1.00 30.08 C\nATOM 690 O TYR A 85 1.844 27.551 -15.486 1.00 29.69 O\nATOM 691 CB TYR A 85 2.542 25.835 -13.198 1.00 28.97 C\nATOM 692 CG TYR A 85 3.627 25.036 -12.498 1.00 29.69 C\nATOM 693 CD1 TYR A 85 4.691 24.516 -13.243 1.00 30.08 C\nATOM 694 CD2 TYR A 85 3.585 24.850 -11.117 1.00 29.31 C\nATOM 695 CE1 TYR A 85 5.714 23.817 -12.607 1.00 30.35 C\nATOM 696 CE2 TYR A 85 4.602 24.153 -10.473 1.00 28.97 C\nATOM 697 CZ TYR A 85 5.658 23.644 -11.219 1.00 29.58 C\nATOM 698 OH TYR A 85 6.676 22.989 -10.571 1.00 28.88 O\nATOM 699 N ASN A 86 1.424 29.131 -13.939 1.00 31.03 N\nATOM 700 CA ASN A 86 0.490 29.926 -14.718 1.00 33.07 C\nATOM 701 C ASN A 86 -0.533 29.036 -15.430 1.00 33.56 C\nATOM 702 O ASN A 86 -0.647 28.947 -16.661 1.00 33.89 O\nATOM 703 CB ASN A 86 1.315 30.768 -15.691 1.00 35.62 C\nATOM 704 CG ASN A 86 0.489 31.804 -16.442 1.00 38.80 C\nATOM 705 OD1 ASN A 86 0.254 32.922 -15.972 1.00 40.66 O\nATOM 706 ND2 ASN A 86 0.015 31.502 -17.646 1.00 39.81 N\nATOM 707 N GLN A 87 -1.247 28.281 -14.598 1.00 33.22 N\nATOM 708 CA GLN A 87 -2.224 27.306 -15.044 1.00 32.47 C\nATOM 709 C GLN A 87 -3.641 27.810 -14.853 1.00 33.27 C\nATOM 710 O GLN A 87 -3.912 28.744 -14.091 1.00 33.19 O\nATOM 711 CB GLN A 87 -2.066 26.020 -14.264 1.00 30.15 C\nATOM 712 CG GLN A 87 -0.755 25.330 -14.552 1.00 29.46 C\nATOM 713 CD GLN A 87 -0.445 24.222 -13.565 1.00 27.98 C\nATOM 714 OE1 GLN A 87 -0.686 24.351 -12.376 1.00 27.18 O\nATOM 715 NE2 GLN A 87 0.093 23.091 -13.989 1.00 28.28 N\nATOM 716 N SER A 88 -4.565 27.131 -15.529 1.00 34.65 N\nATOM 717 CA SER A 88 -5.968 27.482 -15.438 1.00 36.12 C\nATOM 718 C SER A 88 -6.591 27.021 -14.124 1.00 36.01 C\nATOM 719 O SER A 88 -6.204 26.017 -13.529 1.00 36.08 O\nATOM 720 CB SER A 88 -6.728 26.859 -16.621 1.00 36.18 C\nATOM 721 OG SER A 88 -8.092 27.279 -16.680 1.00 38.99 O\nATOM 722 N GLU A 89 -7.628 27.777 -13.770 1.00 36.66 N\nATOM 723 CA GLU A 89 -8.479 27.537 -12.626 1.00 37.15 C\nATOM 724 C GLU A 89 -9.420 26.361 -12.892 1.00 35.62 C\nATOM 725 O GLU A 89 -9.972 25.740 -11.994 1.00 35.21 O\nATOM 726 CB GLU A 89 -9.237 28.835 -12.388 1.00 40.44 C\nATOM 727 CG GLU A 89 -10.112 28.917 -11.135 1.00 45.11 C\nATOM 728 CD GLU A 89 -9.316 28.892 -9.841 1.00 47.43 C\nATOM 729 OE1 GLU A 89 -8.575 29.846 -9.617 1.00 49.28 O\nATOM 730 OE2 GLU A 89 -9.399 27.924 -9.087 1.00 49.67 O\nATOM 731 N ALA A 90 -9.616 26.008 -14.158 1.00 34.36 N\nATOM 732 CA ALA A 90 -10.535 24.946 -14.541 1.00 33.71 C\nATOM 733 C ALA A 90 -10.103 23.506 -14.297 1.00 32.66 C\nATOM 734 O ALA A 90 -10.934 22.596 -14.263 1.00 33.04 O\nATOM 735 CB ALA A 90 -10.861 25.058 -16.031 1.00 34.60 C\nATOM 736 N GLY A 91 -8.821 23.236 -14.098 1.00 32.10 N\nATOM 737 CA GLY A 91 -8.384 21.853 -14.050 1.00 31.11 C\nATOM 738 C GLY A 91 -7.994 21.371 -12.673 1.00 29.21 C\nATOM 739 O GLY A 91 -7.459 22.126 -11.854 1.00 29.06 O\nATOM 740 N SER A 92 -8.199 20.063 -12.496 1.00 27.75 N\nATOM 741 CA SER A 92 -7.815 19.347 -11.292 1.00 25.16 C\nATOM 742 C SER A 92 -6.311 19.056 -11.297 1.00 23.60 C\nATOM 743 O SER A 92 -5.681 18.759 -12.323 1.00 23.29 O\nATOM 744 CB SER A 92 -8.606 18.067 -11.224 1.00 24.63 C\nATOM 745 OG SER A 92 -8.266 17.339 -10.060 1.00 25.44 O\nATOM 746 N HIS A 93 -5.707 19.271 -10.133 1.00 21.41 N\nATOM 747 CA HIS A 93 -4.284 19.124 -9.966 1.00 19.57 C\nATOM 748 C HIS A 93 -4.054 18.388 -8.653 1.00 18.45 C\nATOM 749 O HIS A 93 -4.925 18.450 -7.778 1.00 17.09 O\nATOM 750 CB HIS A 93 -3.643 20.502 -9.952 1.00 19.81 C\nATOM 751 CG HIS A 93 -3.662 21.154 -11.336 1.00 21.78 C\nATOM 752 ND1 HIS A 93 -4.515 22.017 -11.895 1.00 22.66 N\nATOM 753 CD2 HIS A 93 -2.723 20.875 -12.293 1.00 21.69 C\nATOM 754 CE1 HIS A 93 -4.106 22.242 -13.126 1.00 20.49 C\nATOM 755 NE2 HIS A 93 -3.025 21.546 -13.355 1.00 20.64 N\nATOM 756 N THR A 94 -2.933 17.668 -8.521 1.00 17.87 N\nATOM 757 CA THR A 94 -2.621 16.839 -7.364 1.00 17.80 C\nATOM 758 C THR A 94 -1.325 17.297 -6.703 1.00 17.45 C\nATOM 759 O THR A 94 -0.299 17.497 -7.378 1.00 17.47 O\nATOM 760 CB THR A 94 -2.463 15.294 -7.769 1.00 18.02 C\nATOM 761 OG1 THR A 94 -3.621 14.853 -8.499 1.00 17.27 O\nATOM 762 CG2 THR A 94 -2.339 14.387 -6.533 1.00 15.82 C\nATOM 763 N VAL A 95 -1.337 17.460 -5.381 1.00 16.81 N\nATOM 764 CA VAL A 95 -0.110 17.688 -4.632 1.00 17.76 C\nATOM 765 C VAL A 95 0.028 16.459 -3.719 1.00 17.67 C\nATOM 766 O VAL A 95 -0.973 15.999 -3.134 1.00 17.88 O\nATOM 767 CB VAL A 95 -0.130 18.937 -3.704 1.00 18.32 C\nATOM 768 CG1 VAL A 95 1.287 19.156 -3.182 1.00 18.51 C\nATOM 769 CG2 VAL A 95 -0.542 20.191 -4.430 1.00 20.98 C\nATOM 770 N GLN A 96 1.230 15.893 -3.599 1.00 16.42 N\nATOM 771 CA GLN A 96 1.460 14.799 -2.684 1.00 15.56 C\nATOM 772 C GLN A 96 2.662 15.193 -1.855 1.00 14.24 C\nATOM 773 O GLN A 96 3.577 15.860 -2.344 1.00 13.51 O\nATOM 774 CB GLN A 96 1.766 13.521 -3.419 1.00 15.06 C\nATOM 775 CG GLN A 96 0.578 12.900 -4.116 1.00 17.45 C\nATOM 776 CD GLN A 96 1.004 11.923 -5.219 1.00 19.72 C\nATOM 777 OE1 GLN A 96 1.196 12.266 -6.399 1.00 20.96 O\nATOM 778 NE2 GLN A 96 1.145 10.663 -4.885 1.00 16.12 N\nATOM 779 N ARG A 97 2.637 14.813 -0.582 1.00 14.44 N\nATOM 780 CA ARG A 97 3.720 15.075 0.364 1.00 13.63 C\nATOM 781 C ARG A 97 3.947 13.779 1.153 1.00 13.33 C\nATOM 782 O ARG A 97 2.980 13.098 1.521 1.00 12.16 O\nATOM 783 CB ARG A 97 3.328 16.202 1.335 1.00 14.47 C\nATOM 784 CG ARG A 97 4.365 16.578 2.404 1.00 14.18 C\nATOM 785 CD ARG A 97 3.728 17.526 3.431 1.00 15.95 C\nATOM 786 NE ARG A 97 4.715 18.131 4.321 1.00 17.88 N\nATOM 787 CZ ARG A 97 4.386 18.972 5.337 1.00 16.89 C\nATOM 788 NH1 ARG A 97 3.106 19.265 5.554 1.00 16.34 N\nATOM 789 NH2 ARG A 97 5.322 19.536 6.130 1.00 15.16 N\nATOM 790 N MET A 98 5.207 13.410 1.373 1.00 13.90 N\nATOM 791 CA MET A 98 5.582 12.292 2.239 1.00 14.42 C\nATOM 792 C MET A 98 6.703 12.756 3.180 1.00 14.11 C\nATOM 793 O MET A 98 7.622 13.518 2.792 1.00 11.92 O\nATOM 794 CB MET A 98 6.078 11.114 1.392 1.00 14.50 C\nATOM 795 CG MET A 98 6.614 9.905 2.171 1.00 17.15 C\nATOM 796 SD MET A 98 8.250 10.091 2.951 1.00 19.76 S\nATOM 797 CE MET A 98 9.422 9.660 1.714 1.00 18.56 C\nATOM 798 N TYR A 99 6.614 12.377 4.459 1.00 13.62 N\nATOM 799 CA TYR A 99 7.750 12.571 5.338 1.00 13.06 C\nATOM 800 C TYR A 99 7.777 11.434 6.354 1.00 12.42 C\nATOM 801 O TYR A 99 6.767 10.739 6.499 1.00 11.70 O\nATOM 802 CB TYR A 99 7.664 13.964 6.006 1.00 14.19 C\nATOM 803 CG TYR A 99 6.509 14.345 6.916 1.00 14.78 C\nATOM 804 CD1 TYR A 99 6.456 13.811 8.217 1.00 16.07 C\nATOM 805 CD2 TYR A 99 5.554 15.267 6.485 1.00 13.98 C\nATOM 806 CE1 TYR A 99 5.449 14.195 9.102 1.00 17.16 C\nATOM 807 CE2 TYR A 99 4.555 15.656 7.376 1.00 16.66 C\nATOM 808 CZ TYR A 99 4.505 15.120 8.677 1.00 16.64 C\nATOM 809 OH TYR A 99 3.514 15.485 9.569 1.00 17.74 O\nATOM 810 N GLY A 100 8.896 11.210 7.027 1.00 13.56 N\nATOM 811 CA GLY A 100 9.021 10.140 7.998 1.00 13.66 C\nATOM 812 C GLY A 100 10.474 9.816 8.263 1.00 14.06 C\nATOM 813 O GLY A 100 11.369 10.550 7.834 1.00 14.66 O\nATOM 814 N CYS A 101 10.733 8.676 8.904 1.00 15.81 N\nATOM 815 CA CYS A 101 12.069 8.283 9.347 1.00 15.83 C\nATOM 816 C CYS A 101 12.253 6.770 9.349 1.00 14.34 C\nATOM 817 O CYS A 101 11.298 5.992 9.411 1.00 13.97 O\nATOM 818 CB CYS A 101 12.310 8.870 10.789 1.00 16.27 C\nATOM 819 SG CYS A 101 11.018 8.480 12.029 1.00 19.06 S\nATOM 820 N ASP A 102 13.513 6.414 9.402 1.00 15.36 N\nATOM 821 CA ASP A 102 13.933 5.040 9.490 1.00 17.70 C\nATOM 822 C ASP A 102 14.875 4.939 10.674 1.00 18.31 C\nATOM 823 O ASP A 102 15.655 5.862 10.951 1.00 19.53 O\nATOM 824 CB ASP A 102 14.730 4.581 8.259 1.00 19.49 C\nATOM 825 CG ASP A 102 14.045 4.678 6.898 1.00 21.01 C\nATOM 826 OD1 ASP A 102 12.812 4.611 6.802 1.00 20.78 O\nATOM 827 OD2 ASP A 102 14.767 4.823 5.905 1.00 23.07 O\nATOM 828 N VAL A 103 14.796 3.819 11.387 1.00 19.21 N\nATOM 829 CA VAL A 103 15.736 3.468 12.440 1.00 17.43 C\nATOM 830 C VAL A 103 16.317 2.122 12.009 1.00 16.79 C\nATOM 831 O VAL A 103 15.691 1.335 11.272 1.00 17.14 O\nATOM 832 CB VAL A 103 15.110 3.287 13.870 1.00 16.45 C\nATOM 833 CG1 VAL A 103 14.624 4.650 14.307 1.00 15.70 C\nATOM 834 CG2 VAL A 103 14.015 2.230 13.926 1.00 13.91 C\nATOM 835 N GLY A 104 17.563 1.893 12.409 1.00 17.96 N\nATOM 836 CA GLY A 104 18.237 0.639 12.126 1.00 17.51 C\nATOM 837 C GLY A 104 17.818 -0.467 13.080 1.00 17.55 C\nATOM 838 O GLY A 104 16.849 -0.371 13.840 1.00 18.12 O\nATOM 839 N SER A 105 18.608 -1.533 13.060 1.00 17.50 N\nATOM 840 CA SER A 105 18.349 -2.703 13.880 1.00 20.01 C\nATOM 841 C SER A 105 18.606 -2.440 15.375 1.00 18.94 C\nATOM 842 O SER A 105 18.020 -3.095 16.223 1.00 19.08 O\nATOM 843 CB SER A 105 19.222 -3.854 13.337 1.00 20.24 C\nATOM 844 OG SER A 105 20.583 -3.453 13.110 1.00 25.52 O\nATOM 845 N ASP A 106 19.471 -1.479 15.683 1.00 19.06 N\nATOM 846 CA ASP A 106 19.733 -0.943 17.013 1.00 19.18 C\nATOM 847 C ASP A 106 18.669 0.068 17.452 1.00 19.63 C\nATOM 848 O ASP A 106 18.741 0.628 18.554 1.00 20.51 O\nATOM 849 CB ASP A 106 21.078 -0.235 16.996 1.00 19.56 C\nATOM 850 CG ASP A 106 21.122 0.963 16.038 1.00 20.02 C\nATOM 851 OD1 ASP A 106 20.203 1.186 15.237 1.00 20.21 O\nATOM 852 OD2 ASP A 106 22.101 1.687 16.075 1.00 19.66 O\nATOM 853 N TRP A 107 17.709 0.359 16.553 1.00 20.10 N\nATOM 854 CA TRP A 107 16.608 1.298 16.700 1.00 18.70 C\nATOM 855 C TRP A 107 17.083 2.746 16.847 1.00 18.18 C\nATOM 856 O TRP A 107 16.376 3.622 17.377 1.00 19.44 O\nATOM 857 CB TRP A 107 15.742 0.919 17.904 1.00 19.96 C\nATOM 858 CG TRP A 107 14.824 -0.300 17.831 1.00 21.00 C\nATOM 859 CD1 TRP A 107 14.952 -1.301 16.909 1.00 22.16 C\nATOM 860 CD2 TRP A 107 13.727 -0.489 18.647 1.00 22.71 C\nATOM 861 NE1 TRP A 107 13.938 -2.111 17.131 1.00 21.99 N\nATOM 862 CE2 TRP A 107 13.178 -1.674 18.142 1.00 21.50 C\nATOM 863 CE3 TRP A 107 13.143 0.178 19.730 1.00 21.81 C\nATOM 864 CZ2 TRP A 107 12.028 -2.218 18.703 1.00 22.05 C\nATOM 865 CZ3 TRP A 107 11.988 -0.366 20.295 1.00 21.95 C\nATOM 866 CH2 TRP A 107 11.441 -1.549 19.780 1.00 22.63 C\nATOM 867 N ARG A 108 18.278 3.094 16.399 1.00 16.64 N\nATOM 868 CA ARG A 108 18.725 4.457 16.385 1.00 17.34 C\nATOM 869 C ARG A 108 18.410 5.099 15.038 1.00 17.51 C\nATOM 870 O ARG A 108 18.291 4.395 14.033 1.00 17.41 O\nATOM 871 CB ARG A 108 20.201 4.474 16.670 1.00 19.67 C\nATOM 872 CG ARG A 108 20.372 4.034 18.124 1.00 23.31 C\nATOM 873 CD ARG A 108 21.793 3.667 18.468 1.00 25.00 C\nATOM 874 NE ARG A 108 22.651 4.804 18.281 1.00 29.17 N\nATOM 875 CZ ARG A 108 22.752 5.762 19.194 1.00 30.07 C\nATOM 876 NH1 ARG A 108 22.046 5.630 20.328 1.00 33.85 N\nATOM 877 NH2 ARG A 108 23.515 6.838 18.923 1.00 30.17 N\nATOM 878 N PHE A 109 18.198 6.436 15.028 1.00 17.83 N\nATOM 879 CA PHE A 109 17.915 7.204 13.807 1.00 18.19 C\nATOM 880 C PHE A 109 18.918 6.874 12.697 1.00 18.79 C\nATOM 881 O PHE A 109 20.138 6.973 12.880 1.00 19.57 O\nATOM 882 CB PHE A 109 17.968 8.737 14.085 1.00 17.32 C\nATOM 883 CG PHE A 109 17.921 9.607 12.828 1.00 17.48 C\nATOM 884 CD1 PHE A 109 19.100 9.938 12.153 1.00 16.82 C\nATOM 885 CD2 PHE A 109 16.694 10.015 12.303 1.00 18.76 C\nATOM 886 CE1 PHE A 109 19.048 10.659 10.962 1.00 15.83 C\nATOM 887 CE2 PHE A 109 16.657 10.745 11.103 1.00 17.94 C\nATOM 888 CZ PHE A 109 17.834 11.063 10.435 1.00 14.31 C\nATOM 889 N LEU A 110 18.350 6.602 11.529 1.00 18.39 N\nATOM 890 CA LEU A 110 19.089 6.250 10.335 1.00 19.06 C\nATOM 891 C LEU A 110 18.800 7.211 9.168 1.00 20.06 C\nATOM 892 O LEU A 110 19.732 7.837 8.680 1.00 20.30 O\nATOM 893 CB LEU A 110 18.726 4.791 9.992 1.00 16.19 C\nATOM 894 CG LEU A 110 19.346 4.073 8.811 1.00 16.00 C\nATOM 895 CD1 LEU A 110 20.831 3.986 8.957 1.00 16.01 C\nATOM 896 CD2 LEU A 110 18.737 2.686 8.742 1.00 16.69 C\nATOM 897 N ARG A 111 17.581 7.403 8.668 1.00 21.53 N\nATOM 898 CA ARG A 111 17.280 8.302 7.569 1.00 23.03 C\nATOM 899 C ARG A 111 16.035 9.115 7.911 1.00 22.22 C\nATOM 900 O ARG A 111 15.220 8.666 8.718 1.00 22.97 O\nATOM 901 CB ARG A 111 17.031 7.477 6.333 1.00 26.32 C\nATOM 902 CG ARG A 111 17.876 7.896 5.160 1.00 31.28 C\nATOM 903 CD ARG A 111 17.950 6.699 4.222 1.00 35.21 C\nATOM 904 NE ARG A 111 18.878 5.660 4.659 1.00 37.76 N\nATOM 905 CZ ARG A 111 18.499 4.437 5.070 1.00 38.16 C\nATOM 906 NH1 ARG A 111 17.206 4.059 5.127 1.00 38.36 N\nATOM 907 NH2 ARG A 111 19.481 3.595 5.409 1.00 38.90 N\nATOM 908 N GLY A 112 15.874 10.305 7.340 1.00 20.82 N\nATOM 909 CA GLY A 112 14.717 11.157 7.542 1.00 20.20 C\nATOM 910 C GLY A 112 14.307 11.656 6.165 1.00 19.74 C\nATOM 911 O GLY A 112 15.188 11.828 5.321 1.00 20.13 O\nATOM 912 N TYR A 113 13.022 11.888 5.905 1.00 20.23 N\nATOM 913 CA TYR A 113 12.488 12.223 4.591 1.00 19.70 C\nATOM 914 C TYR A 113 11.507 13.373 4.650 1.00 19.13 C\nATOM 915 O TYR A 113 10.742 13.459 5.615 1.00 17.18 O\nATOM 916 CB TYR A 113 11.742 11.021 4.002 1.00 21.38 C\nATOM 917 CG TYR A 113 12.613 9.788 3.873 1.00 22.92 C\nATOM 918 CD1 TYR A 113 12.817 8.905 4.950 1.00 23.01 C\nATOM 919 CD2 TYR A 113 13.264 9.589 2.653 1.00 24.65 C\nATOM 920 CE1 TYR A 113 13.691 7.829 4.797 1.00 23.41 C\nATOM 921 CE2 TYR A 113 14.131 8.512 2.495 1.00 25.63 C\nATOM 922 CZ TYR A 113 14.332 7.642 3.565 1.00 25.83 C\nATOM 923 OH TYR A 113 15.136 6.558 3.327 1.00 25.67 O\nATOM 924 N HIS A 114 11.489 14.262 3.647 1.00 18.72 N\nATOM 925 CA HIS A 114 10.467 15.312 3.525 1.00 19.06 C\nATOM 926 C HIS A 114 10.403 15.751 2.061 1.00 18.80 C\nATOM 927 O HIS A 114 11.262 16.515 1.633 1.00 18.75 O\nATOM 928 CB HIS A 114 10.770 16.579 4.387 1.00 19.43 C\nATOM 929 CG HIS A 114 9.741 17.708 4.199 1.00 19.07 C\nATOM 930 ND1 HIS A 114 8.544 17.832 4.758 1.00 19.87 N\nATOM 931 CD2 HIS A 114 9.922 18.806 3.385 1.00 18.16 C\nATOM 932 CE1 HIS A 114 8.004 18.949 4.316 1.00 19.00 C\nATOM 933 NE2 HIS A 114 8.841 19.524 3.496 1.00 18.88 N\nATOM 934 N GLN A 115 9.368 15.370 1.326 1.00 18.69 N\nATOM 935 CA GLN A 115 9.295 15.625 -0.098 1.00 18.58 C\nATOM 936 C GLN A 115 7.889 15.812 -0.640 1.00 17.34 C\nATOM 937 O GLN A 115 6.905 15.349 -0.057 1.00 15.92 O\nATOM 938 CB GLN A 115 9.997 14.472 -0.801 1.00 18.93 C\nATOM 939 CG GLN A 115 9.505 13.098 -0.434 1.00 19.46 C\nATOM 940 CD GLN A 115 10.556 12.063 -0.765 1.00 21.40 C\nATOM 941 OE1 GLN A 115 11.711 12.182 -0.363 1.00 22.28 O\nATOM 942 NE2 GLN A 115 10.214 10.998 -1.479 1.00 21.94 N\nATOM 943 N TYR A 116 7.802 16.546 -1.747 1.00 17.89 N\nATOM 944 CA TYR A 116 6.555 16.903 -2.402 1.00 17.08 C\nATOM 945 C TYR A 116 6.621 16.551 -3.879 1.00 16.16 C\nATOM 946 O TYR A 116 7.707 16.524 -4.488 1.00 16.80 O\nATOM 947 CB TYR A 116 6.269 18.401 -2.351 1.00 17.75 C\nATOM 948 CG TYR A 116 5.760 19.014 -1.066 1.00 18.22 C\nATOM 949 CD1 TYR A 116 6.564 19.091 0.081 1.00 19.74 C\nATOM 950 CD2 TYR A 116 4.472 19.551 -1.054 1.00 19.17 C\nATOM 951 CE1 TYR A 116 6.067 19.715 1.235 1.00 20.86 C\nATOM 952 CE2 TYR A 116 3.975 20.175 0.097 1.00 19.59 C\nATOM 953 CZ TYR A 116 4.775 20.252 1.238 1.00 19.61 C\nATOM 954 OH TYR A 116 4.254 20.845 2.377 1.00 20.51 O\nATOM 955 N ALA A 117 5.460 16.270 -4.453 1.00 17.00 N\nATOM 956 CA ALA A 117 5.320 16.059 -5.886 1.00 16.77 C\nATOM 957 C ALA A 117 4.118 16.877 -6.366 1.00 17.54 C\nATOM 958 O ALA A 117 3.128 17.068 -5.630 1.00 18.52 O\nATOM 959 CB ALA A 117 5.037 14.615 -6.230 1.00 15.14 C\nATOM 960 N TYR A 118 4.168 17.400 -7.595 1.00 17.14 N\nATOM 961 CA TYR A 118 3.041 18.137 -8.137 1.00 16.86 C\nATOM 962 C TYR A 118 2.706 17.397 -9.425 1.00 16.14 C\nATOM 963 O TYR A 118 3.600 17.081 -10.217 1.00 15.50 O\nATOM 964 CB TYR A 118 3.440 19.597 -8.410 1.00 16.59 C\nATOM 965 CG TYR A 118 2.261 20.442 -8.885 1.00 17.20 C\nATOM 966 CD1 TYR A 118 1.015 20.339 -8.261 1.00 16.65 C\nATOM 967 CD2 TYR A 118 2.432 21.312 -9.965 1.00 15.68 C\nATOM 968 CE1 TYR A 118 -0.057 21.101 -8.717 1.00 18.11 C\nATOM 969 CE2 TYR A 118 1.364 22.076 -10.420 1.00 17.02 C\nATOM 970 CZ TYR A 118 0.135 21.971 -9.800 1.00 17.33 C\nATOM 971 OH TYR A 118 -0.914 22.753 -10.237 1.00 18.91 O\nATOM 972 N ASP A 119 1.429 17.059 -9.534 1.00 16.08 N\nATOM 973 CA ASP A 119 0.848 16.296 -10.629 1.00 17.96 C\nATOM 974 C ASP A 119 1.648 15.095 -11.083 1.00 18.40 C\nATOM 975 O ASP A 119 1.874 14.759 -12.250 1.00 18.97 O\nATOM 976 CB ASP A 119 0.570 17.198 -11.855 1.00 18.36 C\nATOM 977 CG ASP A 119 -0.564 18.195 -11.656 1.00 17.57 C\nATOM 978 OD1 ASP A 119 -1.618 17.864 -11.114 1.00 15.67 O\nATOM 979 OD2 ASP A 119 -0.378 19.344 -12.034 1.00 18.26 O\nATOM 980 N GLY A 120 2.045 14.401 -10.019 1.00 18.28 N\nATOM 981 CA GLY A 120 2.721 13.133 -10.132 1.00 17.27 C\nATOM 982 C GLY A 120 4.185 13.194 -10.439 1.00 17.81 C\nATOM 983 O GLY A 120 4.702 12.129 -10.755 1.00 19.38 O\nATOM 984 N LYS A 121 4.869 14.333 -10.413 1.00 18.63 N\nATOM 985 CA LYS A 121 6.303 14.356 -10.594 1.00 20.00 C\nATOM 986 C LYS A 121 6.947 15.119 -9.454 1.00 18.24 C\nATOM 987 O LYS A 121 6.348 16.023 -8.868 1.00 16.69 O\nATOM 988 CB LYS A 121 6.735 15.026 -11.922 1.00 23.21 C\nATOM 989 CG LYS A 121 6.288 16.440 -12.222 1.00 29.18 C\nATOM 990 CD LYS A 121 7.123 17.174 -13.307 1.00 33.54 C\nATOM 991 CE LYS A 121 8.466 17.709 -12.763 1.00 36.93 C\nATOM 992 NZ LYS A 121 8.907 18.930 -13.418 1.00 38.65 N\nATOM 993 N ASP A 122 8.140 14.676 -9.092 1.00 18.48 N\nATOM 994 CA ASP A 122 8.954 15.327 -8.086 1.00 19.82 C\nATOM 995 C ASP A 122 8.968 16.833 -8.218 1.00 19.38 C\nATOM 996 O ASP A 122 9.174 17.363 -9.322 1.00 19.96 O\nATOM 997 CB ASP A 122 10.387 14.889 -8.170 1.00 20.60 C\nATOM 998 CG ASP A 122 10.672 13.425 -7.923 1.00 22.39 C\nATOM 999 OD1 ASP A 122 9.761 12.639 -7.687 1.00 23.36 O\nATOM 1000 OD2 ASP A 122 11.844 13.073 -7.989 1.00 25.86 O\nATOM 1001 N TYR A 123 8.687 17.476 -7.079 1.00 18.46 N\nATOM 1002 CA TYR A 123 8.699 18.915 -6.969 1.00 17.08 C\nATOM 1003 C TYR A 123 9.888 19.358 -6.099 1.00 17.96 C\nATOM 1004 O TYR A 123 10.819 20.022 -6.591 1.00 18.23 O\nATOM 1005 CB TYR A 123 7.357 19.365 -6.377 1.00 17.71 C\nATOM 1006 CG TYR A 123 7.251 20.878 -6.307 1.00 18.50 C\nATOM 1007 CD1 TYR A 123 7.061 21.588 -7.486 1.00 18.42 C\nATOM 1008 CD2 TYR A 123 7.391 21.561 -5.093 1.00 18.24 C\nATOM 1009 CE1 TYR A 123 7.019 22.974 -7.468 1.00 18.96 C\nATOM 1010 CE2 TYR A 123 7.345 22.953 -5.066 1.00 19.90 C\nATOM 1011 CZ TYR A 123 7.157 23.652 -6.266 1.00 19.44 C\nATOM 1012 OH TYR A 123 7.085 25.027 -6.269 1.00 19.31 O\nATOM 1013 N ILE A 124 9.944 19.056 -4.795 1.00 17.02 N\nATOM 1014 CA ILE A 124 11.096 19.451 -3.983 1.00 17.31 C\nATOM 1015 C ILE A 124 11.305 18.359 -2.944 1.00 17.23 C\nATOM 1016 O ILE A 124 10.324 17.721 -2.518 1.00 16.10 O\nATOM 1017 CB ILE A 124 10.836 20.861 -3.320 1.00 17.06 C\nATOM 1018 CG1 ILE A 124 12.142 21.339 -2.688 1.00 15.99 C\nATOM 1019 CG2 ILE A 124 9.651 20.802 -2.343 1.00 17.01 C\nATOM 1020 CD1 ILE A 124 12.204 22.821 -2.317 1.00 15.01 C\nATOM 1021 N ALA A 125 12.571 18.107 -2.603 1.00 17.42 N\nATOM 1022 CA ALA A 125 12.915 17.095 -1.631 1.00 17.77 C\nATOM 1023 C ALA A 125 14.012 17.532 -0.679 1.00 17.66 C\nATOM 1024 O ALA A 125 14.982 18.166 -1.111 1.00 19.03 O\nATOM 1025 CB ALA A 125 13.395 15.827 -2.323 1.00 18.11 C\nATOM 1026 N LEU A 126 13.878 17.216 0.611 1.00 18.13 N\nATOM 1027 CA LEU A 126 14.927 17.433 1.598 1.00 17.64 C\nATOM 1028 C LEU A 126 15.998 16.408 1.294 1.00 17.55 C\nATOM 1029 O LEU A 126 15.693 15.235 1.092 1.00 18.06 O\nATOM 1030 CB LEU A 126 14.387 17.223 3.035 1.00 17.01 C\nATOM 1031 CG LEU A 126 15.341 17.414 4.244 1.00 17.27 C\nATOM 1032 CD1 LEU A 126 15.936 18.818 4.238 1.00 17.85 C\nATOM 1033 CD2 LEU A 126 14.572 17.167 5.548 1.00 17.03 C\nATOM 1034 N LYS A 127 17.252 16.788 1.201 1.00 18.63 N\nATOM 1035 CA LYS A 127 18.293 15.808 0.966 1.00 21.01 C\nATOM 1036 C LYS A 127 18.721 15.063 2.235 1.00 21.48 C\nATOM 1037 O LYS A 127 18.401 15.499 3.338 1.00 22.21 O\nATOM 1038 CB LYS A 127 19.465 16.515 0.336 1.00 23.43 C\nATOM 1039 CG LYS A 127 19.176 17.067 -1.057 1.00 24.36 C\nATOM 1040 CD LYS A 127 20.569 17.461 -1.518 1.00 28.59 C\nATOM 1041 CE LYS A 127 20.608 18.505 -2.607 1.00 31.33 C\nATOM 1042 NZ LYS A 127 21.845 19.243 -2.428 1.00 33.94 N\nATOM 1043 N GLU A 128 19.478 13.965 2.117 1.00 21.37 N\nATOM 1044 CA GLU A 128 19.861 13.119 3.239 1.00 24.06 C\nATOM 1045 C GLU A 128 20.582 13.848 4.364 1.00 24.50 C\nATOM 1046 O GLU A 128 20.411 13.536 5.543 1.00 24.27 O\nATOM 1047 CB GLU A 128 20.738 11.979 2.723 1.00 26.33 C\nATOM 1048 CG GLU A 128 20.939 10.855 3.763 1.00 31.88 C\nATOM 1049 CD GLU A 128 21.810 9.656 3.369 1.00 35.40 C\nATOM 1050 OE1 GLU A 128 22.421 9.666 2.292 1.00 38.87 O\nATOM 1051 OE2 GLU A 128 21.873 8.695 4.143 1.00 36.94 O\nATOM 1052 N ASP A 129 21.348 14.882 4.034 1.00 25.04 N\nATOM 1053 CA ASP A 129 22.063 15.672 5.024 1.00 25.61 C\nATOM 1054 C ASP A 129 21.120 16.436 5.954 1.00 24.45 C\nATOM 1055 O ASP A 129 21.521 16.958 6.999 1.00 25.19 O\nATOM 1056 CB ASP A 129 22.971 16.664 4.305 1.00 28.20 C\nATOM 1057 CG ASP A 129 22.277 17.803 3.570 1.00 30.28 C\nATOM 1058 OD1 ASP A 129 21.119 17.717 3.157 1.00 33.22 O\nATOM 1059 OD2 ASP A 129 22.892 18.833 3.393 1.00 33.36 O\nATOM 1060 N LEU A 130 19.871 16.570 5.496 1.00 23.51 N\nATOM 1061 CA LEU A 130 18.763 17.263 6.125 1.00 23.32 C\nATOM 1062 C LEU A 130 19.094 18.737 6.365 1.00 23.83 C\nATOM 1063 O LEU A 130 18.615 19.403 7.302 1.00 22.49 O\nATOM 1064 CB LEU A 130 18.377 16.576 7.468 1.00 23.55 C\nATOM 1065 CG LEU A 130 18.050 15.080 7.561 1.00 22.04 C\nATOM 1066 CD1 LEU A 130 17.586 14.826 8.977 1.00 23.72 C\nATOM 1067 CD2 LEU A 130 16.984 14.643 6.572 1.00 21.41 C\nATOM 1068 N ARG A 131 19.961 19.246 5.492 1.00 24.22 N\nATOM 1069 CA ARG A 131 20.397 20.631 5.516 1.00 26.02 C\nATOM 1070 C ARG A 131 20.174 21.285 4.152 1.00 25.27 C\nATOM 1071 O ARG A 131 20.167 22.517 4.042 1.00 24.76 O\nATOM 1072 CB ARG A 131 21.884 20.711 5.884 1.00 27.06 C\nATOM 1073 CG ARG A 131 22.240 20.594 7.370 1.00 30.82 C\nATOM 1074 CD ARG A 131 23.751 20.490 7.598 1.00 33.96 C\nATOM 1075 NE ARG A 131 24.493 21.510 6.854 1.00 41.22 N\nATOM 1076 CZ ARG A 131 25.132 22.581 7.400 1.00 43.07 C\nATOM 1077 NH1 ARG A 131 25.143 22.802 8.736 1.00 43.17 N\nATOM 1078 NH2 ARG A 131 25.740 23.454 6.574 1.00 42.93 N\nATOM 1079 N SER A 132 20.022 20.502 3.086 1.00 25.66 N\nATOM 1080 CA SER A 132 19.775 21.079 1.785 1.00 24.78 C\nATOM 1081 C SER A 132 18.539 20.500 1.083 1.00 24.77 C\nATOM 1082 O SER A 132 17.904 19.539 1.560 1.00 22.47 O\nATOM 1083 CB SER A 132 21.064 20.903 0.968 1.00 24.45 C\nATOM 1084 OG SER A 132 21.478 19.578 0.653 1.00 27.01 O\nATOM 1085 N TRP A 133 18.213 21.132 -0.065 1.00 24.22 N\nATOM 1086 CA TRP A 133 17.026 20.842 -0.844 1.00 23.45 C\nATOM 1087 C TRP A 133 17.320 20.541 -2.298 1.00 24.52 C\nATOM 1088 O TRP A 133 18.262 21.124 -2.835 1.00 24.10 O\nATOM 1089 CB TRP A 133 16.081 22.025 -0.824 1.00 22.61 C\nATOM 1090 CG TRP A 133 15.597 22.394 0.564 1.00 20.71 C\nATOM 1091 CD1 TRP A 133 16.142 23.437 1.267 1.00 20.22 C\nATOM 1092 CD2 TRP A 133 14.618 21.727 1.245 1.00 19.20 C\nATOM 1093 NE1 TRP A 133 15.505 23.429 2.416 1.00 20.18 N\nATOM 1094 CE2 TRP A 133 14.592 22.436 2.462 1.00 19.24 C\nATOM 1095 CE3 TRP A 133 13.772 20.645 1.012 1.00 15.20 C\nATOM 1096 CZ2 TRP A 133 13.694 22.045 3.456 1.00 17.29 C\nATOM 1097 CZ3 TRP A 133 12.883 20.263 2.009 1.00 14.55 C\nATOM 1098 CH2 TRP A 133 12.848 20.952 3.216 1.00 16.70 C\nATOM 1099 N THR A 134 16.565 19.640 -2.921 1.00 24.99 N\nATOM 1100 CA THR A 134 16.654 19.349 -4.336 1.00 25.84 C\nATOM 1101 C THR A 134 15.396 19.922 -4.964 1.00 26.88 C\nATOM 1102 O THR A 134 14.285 19.502 -4.636 1.00 25.60 O\nATOM 1103 CB THR A 134 16.711 17.844 -4.580 1.00 25.25 C\nATOM 1104 OG1 THR A 134 17.933 17.425 -3.995 1.00 27.67 O\nATOM 1105 CG2 THR A 134 16.658 17.437 -6.036 1.00 23.87 C\nATOM 1106 N ALA A 135 15.567 20.859 -5.880 1.00 29.67 N\nATOM 1107 CA ALA A 135 14.452 21.461 -6.584 1.00 33.19 C\nATOM 1108 C ALA A 135 14.848 21.278 -8.035 1.00 35.26 C\nATOM 1109 O ALA A 135 15.972 21.650 -8.389 1.00 37.18 O\nATOM 1110 CB ALA A 135 14.370 22.939 -6.254 1.00 32.70 C\nATOM 1111 N ALA A 136 14.024 20.645 -8.869 1.00 36.83 N\nATOM 1112 CA ALA A 136 14.403 20.448 -10.270 1.00 36.95 C\nATOM 1113 C ALA A 136 13.960 21.572 -11.192 1.00 36.95 C\nATOM 1114 O ALA A 136 14.738 22.117 -11.975 1.00 36.57 O\nATOM 1115 CB ALA A 136 13.803 19.144 -10.802 1.00 37.60 C\nATOM 1116 N ASP A 137 12.672 21.894 -11.072 1.00 36.61 N\nATOM 1117 CA ASP A 137 12.038 22.933 -11.861 1.00 37.18 C\nATOM 1118 C ASP A 137 12.473 24.351 -11.556 1.00 35.98 C\nATOM 1119 O ASP A 137 12.971 24.660 -10.477 1.00 36.76 O\nATOM 1120 CB ASP A 137 10.511 22.840 -11.680 1.00 37.64 C\nATOM 1121 CG ASP A 137 9.913 21.572 -12.271 1.00 38.81 C\nATOM 1122 OD1 ASP A 137 10.630 20.750 -12.845 1.00 43.36 O\nATOM 1123 OD2 ASP A 137 8.711 21.343 -12.201 1.00 37.90 O\nATOM 1124 N MET A 138 12.247 25.263 -12.490 1.00 35.54 N\nATOM 1125 CA MET A 138 12.448 26.684 -12.259 1.00 34.82 C\nATOM 1126 C MET A 138 11.397 27.158 -11.258 1.00 33.79 C\nATOM 1127 O MET A 138 11.726 27.891 -10.332 1.00 33.26 O\nATOM 1128 CB MET A 138 12.297 27.445 -13.551 1.00 35.02 C\nATOM 1129 CG MET A 138 12.622 28.930 -13.485 1.00 34.21 C\nATOM 1130 SD MET A 138 14.375 29.307 -13.254 1.00 35.64 S\nATOM 1131 CE MET A 138 15.223 28.272 -14.412 1.00 32.94 C\nATOM 1132 N ALA A 139 10.139 26.701 -11.349 1.00 34.04 N\nATOM 1133 CA ALA A 139 9.106 27.103 -10.384 1.00 34.10 C\nATOM 1134 C ALA A 139 9.412 26.657 -8.954 1.00 33.88 C\nATOM 1135 O ALA A 139 9.258 27.399 -7.973 1.00 34.17 O\nATOM 1136 CB ALA A 139 7.755 26.522 -10.774 1.00 34.35 C\nATOM 1137 N ALA A 140 9.913 25.423 -8.863 1.00 32.70 N\nATOM 1138 CA ALA A 140 10.336 24.850 -7.614 1.00 31.51 C\nATOM 1139 C ALA A 140 11.407 25.687 -6.918 1.00 31.57 C\nATOM 1140 O ALA A 140 11.599 25.555 -5.701 1.00 31.06 O\nATOM 1141 CB ALA A 140 10.877 23.457 -7.878 1.00 31.60 C\nATOM 1142 N GLN A 141 12.102 26.581 -7.650 1.00 31.43 N\nATOM 1143 CA GLN A 141 13.160 27.415 -7.084 1.00 30.02 C\nATOM 1144 C GLN A 141 12.667 28.499 -6.162 1.00 27.69 C\nATOM 1145 O GLN A 141 13.384 28.855 -5.221 1.00 27.93 O\nATOM 1146 CB GLN A 141 13.999 28.080 -8.178 1.00 30.98 C\nATOM 1147 CG GLN A 141 14.737 27.069 -9.054 1.00 33.91 C\nATOM 1148 CD GLN A 141 15.311 25.847 -8.332 1.00 34.95 C\nATOM 1149 OE1 GLN A 141 15.795 25.908 -7.203 1.00 37.95 O\nATOM 1150 NE2 GLN A 141 15.240 24.671 -8.920 1.00 36.00 N\nATOM 1151 N THR A 142 11.466 29.019 -6.388 1.00 25.86 N\nATOM 1152 CA THR A 142 10.842 29.966 -5.480 1.00 25.06 C\nATOM 1153 C THR A 142 10.746 29.331 -4.106 1.00 23.37 C\nATOM 1154 O THR A 142 11.253 29.878 -3.117 1.00 21.34 O\nATOM 1155 CB THR A 142 9.441 30.321 -5.936 1.00 25.83 C\nATOM 1156 OG1 THR A 142 9.591 30.835 -7.257 1.00 27.35 O\nATOM 1157 CG2 THR A 142 8.760 31.314 -5.001 1.00 25.37 C\nATOM 1158 N THR A 143 10.162 28.132 -4.129 1.00 22.19 N\nATOM 1159 CA THR A 143 10.009 27.329 -2.942 1.00 21.18 C\nATOM 1160 C THR A 143 11.351 27.046 -2.290 1.00 19.85 C\nATOM 1161 O THR A 143 11.510 27.338 -1.105 1.00 19.54 O\nATOM 1162 CB THR A 143 9.295 26.049 -3.335 1.00 20.57 C\nATOM 1163 OG1 THR A 143 8.127 26.446 -4.080 1.00 20.90 O\nATOM 1164 CG2 THR A 143 8.965 25.193 -2.120 1.00 18.71 C\nATOM 1165 N LYS A 144 12.353 26.604 -3.046 1.00 20.02 N\nATOM 1166 CA LYS A 144 13.680 26.327 -2.524 1.00 20.64 C\nATOM 1167 C LYS A 144 14.276 27.532 -1.791 1.00 21.69 C\nATOM 1168 O LYS A 144 14.717 27.446 -0.645 1.00 22.91 O\nATOM 1169 CB LYS A 144 14.591 25.902 -3.693 1.00 20.80 C\nATOM 1170 CG LYS A 144 16.063 25.732 -3.291 1.00 21.83 C\nATOM 1171 CD LYS A 144 16.900 25.023 -4.333 1.00 22.86 C\nATOM 1172 CE LYS A 144 18.347 24.796 -3.895 1.00 23.20 C\nATOM 1173 NZ LYS A 144 19.147 25.993 -3.968 1.00 23.85 N\nATOM 1174 N HIS A 145 14.195 28.705 -2.405 1.00 22.45 N\nATOM 1175 CA HIS A 145 14.783 29.905 -1.838 1.00 21.52 C\nATOM 1176 C HIS A 145 14.077 30.384 -0.600 1.00 20.46 C\nATOM 1177 O HIS A 145 14.708 30.855 0.337 1.00 20.37 O\nATOM 1178 CB HIS A 145 14.781 30.978 -2.912 1.00 22.59 C\nATOM 1179 CG HIS A 145 15.636 30.559 -4.099 1.00 24.17 C\nATOM 1180 ND1 HIS A 145 16.620 29.654 -4.096 1.00 25.37 N\nATOM 1181 CD2 HIS A 145 15.502 31.028 -5.380 1.00 24.54 C\nATOM 1182 CE1 HIS A 145 17.082 29.548 -5.314 1.00 24.41 C\nATOM 1183 NE2 HIS A 145 16.406 30.376 -6.072 1.00 26.43 N\nATOM 1184 N LYS A 146 12.756 30.230 -0.618 1.00 21.23 N\nATOM 1185 CA LYS A 146 11.831 30.600 0.437 1.00 22.25 C\nATOM 1186 C LYS A 146 12.132 29.843 1.712 1.00 21.41 C\nATOM 1187 O LYS A 146 12.261 30.403 2.807 1.00 19.71 O\nATOM 1188 CB LYS A 146 10.405 30.274 -0.008 1.00 25.44 C\nATOM 1189 CG LYS A 146 9.284 31.315 -0.098 1.00 28.68 C\nATOM 1190 CD LYS A 146 8.149 30.533 -0.755 1.00 31.65 C\nATOM 1191 CE LYS A 146 6.777 31.122 -0.539 1.00 34.43 C\nATOM 1192 NZ LYS A 146 5.789 30.368 -1.274 1.00 36.83 N\nATOM 1193 N TRP A 147 12.222 28.531 1.537 1.00 20.15 N\nATOM 1194 CA TRP A 147 12.493 27.615 2.604 1.00 19.50 C\nATOM 1195 C TRP A 147 13.924 27.805 3.094 1.00 20.74 C\nATOM 1196 O TRP A 147 14.197 27.576 4.285 1.00 20.98 O\nATOM 1197 CB TRP A 147 12.269 26.189 2.097 1.00 17.84 C\nATOM 1198 CG TRP A 147 10.808 25.801 1.872 1.00 16.43 C\nATOM 1199 CD1 TRP A 147 9.758 26.667 2.021 1.00 17.48 C\nATOM 1200 CD2 TRP A 147 10.372 24.548 1.508 1.00 16.42 C\nATOM 1201 NE1 TRP A 147 8.670 25.981 1.754 1.00 15.23 N\nATOM 1202 CE2 TRP A 147 8.986 24.720 1.450 1.00 15.51 C\nATOM 1203 CE3 TRP A 147 10.949 23.310 1.229 1.00 16.16 C\nATOM 1204 CZ2 TRP A 147 8.145 23.670 1.113 1.00 15.90 C\nATOM 1205 CZ3 TRP A 147 10.105 22.251 0.893 1.00 15.00 C\nATOM 1206 CH2 TRP A 147 8.721 22.435 0.841 1.00 15.38 C\nATOM 1207 N GLU A 148 14.859 28.210 2.226 1.00 20.63 N\nATOM 1208 CA GLU A 148 16.216 28.503 2.648 1.00 22.90 C\nATOM 1209 C GLU A 148 16.233 29.694 3.601 1.00 24.27 C\nATOM 1210 O GLU A 148 16.724 29.639 4.746 1.00 25.31 O\nATOM 1211 CB GLU A 148 17.099 28.808 1.427 1.00 24.08 C\nATOM 1212 CG GLU A 148 17.617 27.598 0.668 1.00 25.39 C\nATOM 1213 CD GLU A 148 18.068 27.825 -0.777 1.00 27.04 C\nATOM 1214 OE1 GLU A 148 17.917 28.912 -1.356 1.00 26.64 O\nATOM 1215 OE2 GLU A 148 18.544 26.859 -1.393 1.00 30.16 O\nATOM 1216 N ALA A 149 15.619 30.781 3.140 1.00 24.87 N\nATOM 1217 CA ALA A 149 15.520 32.009 3.902 1.00 24.38 C\nATOM 1218 C ALA A 149 14.828 31.823 5.240 1.00 24.06 C\nATOM 1219 O ALA A 149 15.337 32.271 6.259 1.00 25.86 O\nATOM 1220 CB ALA A 149 14.747 33.031 3.098 1.00 22.82 C\nATOM 1221 N ALA A 150 13.705 31.109 5.236 1.00 23.15 N\nATOM 1222 CA ALA A 150 12.904 30.834 6.402 1.00 21.64 C\nATOM 1223 C ALA A 150 13.459 29.722 7.264 1.00 23.32 C\nATOM 1224 O ALA A 150 12.848 29.422 8.287 1.00 25.43 O\nATOM 1225 CB ALA A 150 11.511 30.425 6.003 1.00 19.21 C\nATOM 1226 N HIS A 151 14.582 29.051 6.937 1.00 24.30 N\nATOM 1227 CA HIS A 151 15.138 27.957 7.761 1.00 23.64 C\nATOM 1228 C HIS A 151 14.215 26.783 8.074 1.00 23.43 C\nATOM 1229 O HIS A 151 14.199 26.218 9.178 1.00 24.50 O\nATOM 1230 CB HIS A 151 15.676 28.499 9.094 1.00 23.29 C\nATOM 1231 CG HIS A 151 16.852 29.388 8.805 1.00 23.87 C\nATOM 1232 ND1 HIS A 151 18.108 29.030 8.632 1.00 24.31 N\nATOM 1233 CD2 HIS A 151 16.746 30.729 8.550 1.00 25.07 C\nATOM 1234 CE1 HIS A 151 18.780 30.079 8.272 1.00 24.53 C\nATOM 1235 NE2 HIS A 151 17.946 31.101 8.223 1.00 25.66 N\nATOM 1236 N VAL A 152 13.455 26.367 7.066 1.00 23.29 N\nATOM 1237 CA VAL A 152 12.518 25.236 7.151 1.00 23.03 C\nATOM 1238 C VAL A 152 13.224 23.933 7.524 1.00 23.26 C\nATOM 1239 O VAL A 152 12.741 23.147 8.338 1.00 24.54 O\nATOM 1240 CB VAL A 152 11.767 25.086 5.785 1.00 21.28 C\nATOM 1241 CG1 VAL A 152 11.032 23.763 5.583 1.00 18.94 C\nATOM 1242 CG2 VAL A 152 10.714 26.182 5.758 1.00 21.05 C\nATOM 1243 N ALA A 153 14.398 23.714 6.926 1.00 23.70 N\nATOM 1244 CA ALA A 153 15.136 22.477 7.069 1.00 23.43 C\nATOM 1245 C ALA A 153 15.510 22.283 8.516 1.00 23.92 C\nATOM 1246 O ALA A 153 15.307 21.180 9.022 1.00 24.67 O\nATOM 1247 CB ALA A 153 16.407 22.489 6.256 1.00 21.45 C\nATOM 1248 N GLU A 154 15.948 23.347 9.199 1.00 23.89 N\nATOM 1249 CA GLU A 154 16.290 23.250 10.594 1.00 23.63 C\nATOM 1250 C GLU A 154 15.123 22.749 11.411 1.00 23.70 C\nATOM 1251 O GLU A 154 15.327 21.843 12.218 1.00 24.37 O\nATOM 1252 CB GLU A 154 16.751 24.600 11.099 1.00 24.82 C\nATOM 1253 CG GLU A 154 18.170 24.865 10.652 1.00 27.71 C\nATOM 1254 CD GLU A 154 18.319 25.818 9.471 1.00 30.99 C\nATOM 1255 OE1 GLU A 154 17.561 25.768 8.496 1.00 31.15 O\nATOM 1256 OE2 GLU A 154 19.201 26.667 9.533 1.00 33.27 O\nATOM 1257 N GLN A 155 13.895 23.227 11.208 1.00 23.35 N\nATOM 1258 CA GLN A 155 12.755 22.661 11.918 1.00 25.09 C\nATOM 1259 C GLN A 155 12.550 21.183 11.576 1.00 24.57 C\nATOM 1260 O GLN A 155 12.308 20.334 12.440 1.00 23.64 O\nATOM 1261 CB GLN A 155 11.451 23.320 11.571 1.00 27.68 C\nATOM 1262 CG GLN A 155 11.317 24.798 11.837 1.00 33.26 C\nATOM 1263 CD GLN A 155 9.944 25.224 11.356 1.00 37.61 C\nATOM 1264 OE1 GLN A 155 9.538 24.970 10.221 1.00 40.07 O\nATOM 1265 NE2 GLN A 155 9.144 25.833 12.220 1.00 40.55 N\nATOM 1266 N LEU A 156 12.654 20.849 10.293 1.00 23.72 N\nATOM 1267 CA LEU A 156 12.476 19.480 9.875 1.00 22.57 C\nATOM 1268 C LEU A 156 13.505 18.482 10.392 1.00 21.09 C\nATOM 1269 O LEU A 156 13.127 17.393 10.821 1.00 19.69 O\nATOM 1270 CB LEU A 156 12.439 19.462 8.372 1.00 22.15 C\nATOM 1271 CG LEU A 156 11.130 19.920 7.778 1.00 20.94 C\nATOM 1272 CD1 LEU A 156 11.357 20.032 6.289 1.00 21.15 C\nATOM 1273 CD2 LEU A 156 9.995 18.946 8.096 1.00 19.95 C\nATOM 1274 N ARG A 157 14.783 18.839 10.422 1.00 20.19 N\nATOM 1275 CA ARG A 157 15.852 17.995 10.914 1.00 20.21 C\nATOM 1276 C ARG A 157 15.550 17.664 12.374 1.00 19.72 C\nATOM 1277 O ARG A 157 15.501 16.503 12.774 1.00 19.93 O\nATOM 1278 CB ARG A 157 17.145 18.760 10.792 1.00 21.51 C\nATOM 1279 CG ARG A 157 18.316 17.921 11.117 1.00 24.35 C\nATOM 1280 CD ARG A 157 19.634 18.674 11.338 1.00 27.78 C\nATOM 1281 NE ARG A 157 20.503 17.564 11.599 1.00 33.67 N\nATOM 1282 CZ ARG A 157 21.621 17.287 10.935 1.00 38.01 C\nATOM 1283 NH1 ARG A 157 22.064 18.093 9.952 1.00 40.04 N\nATOM 1284 NH2 ARG A 157 22.166 16.077 11.149 1.00 39.65 N\nATOM 1285 N ALA A 158 15.218 18.706 13.138 1.00 18.67 N\nATOM 1286 CA ALA A 158 14.881 18.602 14.539 1.00 17.50 C\nATOM 1287 C ALA A 158 13.775 17.578 14.791 1.00 17.07 C\nATOM 1288 O ALA A 158 13.943 16.686 15.647 1.00 17.49 O\nATOM 1289 CB ALA A 158 14.451 19.981 15.025 1.00 17.80 C\nATOM 1290 N TYR A 159 12.677 17.635 14.033 1.00 15.59 N\nATOM 1291 CA TYR A 159 11.622 16.639 14.154 1.00 15.41 C\nATOM 1292 C TYR A 159 12.057 15.238 13.741 1.00 15.14 C\nATOM 1293 O TYR A 159 11.776 14.268 14.441 1.00 16.36 O\nATOM 1294 CB TYR A 159 10.413 17.064 13.315 1.00 14.37 C\nATOM 1295 CG TYR A 159 9.347 15.991 13.081 1.00 13.71 C\nATOM 1296 CD1 TYR A 159 8.359 15.710 14.025 1.00 13.58 C\nATOM 1297 CD2 TYR A 159 9.359 15.285 11.869 1.00 13.83 C\nATOM 1298 CE1 TYR A 159 7.386 14.737 13.762 1.00 13.06 C\nATOM 1299 CE2 TYR A 159 8.394 14.318 11.597 1.00 13.33 C\nATOM 1300 CZ TYR A 159 7.416 14.054 12.539 1.00 12.24 C\nATOM 1301 OH TYR A 159 6.469 13.107 12.231 1.00 13.60 O\nATOM 1302 N LEU A 160 12.712 15.093 12.597 1.00 17.27 N\nATOM 1303 CA LEU A 160 13.106 13.802 12.039 1.00 17.38 C\nATOM 1304 C LEU A 160 14.146 13.084 12.881 1.00 18.48 C\nATOM 1305 O LEU A 160 14.042 11.862 12.991 1.00 18.90 O\nATOM 1306 CB LEU A 160 13.635 13.988 10.573 1.00 16.47 C\nATOM 1307 CG LEU A 160 12.608 14.502 9.531 1.00 14.28 C\nATOM 1308 CD1 LEU A 160 13.367 14.893 8.295 1.00 13.45 C\nATOM 1309 CD2 LEU A 160 11.529 13.470 9.245 1.00 12.07 C\nATOM 1310 N GLU A 161 15.110 13.792 13.481 1.00 18.65 N\nATOM 1311 CA GLU A 161 16.065 13.203 14.401 1.00 19.43 C\nATOM 1312 C GLU A 161 15.518 12.999 15.824 1.00 20.26 C\nATOM 1313 O GLU A 161 16.018 12.126 16.561 1.00 21.64 O\nATOM 1314 CB GLU A 161 17.305 14.074 14.452 1.00 18.92 C\nATOM 1315 CG GLU A 161 18.031 14.005 13.130 1.00 23.36 C\nATOM 1316 CD GLU A 161 19.306 14.815 12.968 1.00 26.34 C\nATOM 1317 OE1 GLU A 161 19.682 15.595 13.845 1.00 28.70 O\nATOM 1318 OE2 GLU A 161 19.951 14.707 11.917 1.00 29.16 O\nATOM 1319 N GLY A 162 14.503 13.777 16.245 1.00 19.32 N\nATOM 1320 CA GLY A 162 13.922 13.660 17.573 1.00 17.07 C\nATOM 1321 C GLY A 162 12.578 12.953 17.558 1.00 16.01 C\nATOM 1322 O GLY A 162 12.488 11.733 17.356 1.00 17.28 O\nATOM 1323 N THR A 163 11.519 13.734 17.649 1.00 13.65 N\nATOM 1324 CA THR A 163 10.152 13.252 17.673 1.00 15.11 C\nATOM 1325 C THR A 163 9.764 12.054 16.813 1.00 15.24 C\nATOM 1326 O THR A 163 9.039 11.177 17.310 1.00 15.31 O\nATOM 1327 CB THR A 163 9.225 14.422 17.311 1.00 15.09 C\nATOM 1328 OG1 THR A 163 9.699 15.532 18.068 1.00 19.78 O\nATOM 1329 CG2 THR A 163 7.757 14.162 17.577 1.00 16.62 C\nATOM 1330 N CYS A 164 10.235 11.952 15.558 1.00 15.89 N\nATOM 1331 CA CYS A 164 9.816 10.885 14.651 1.00 16.30 C\nATOM 1332 C CYS A 164 10.288 9.513 15.142 1.00 16.89 C\nATOM 1333 O CYS A 164 9.487 8.575 15.295 1.00 15.50 O\nATOM 1334 CB CYS A 164 10.367 11.186 13.245 1.00 18.06 C\nATOM 1335 SG CYS A 164 9.746 10.079 11.955 1.00 18.19 S\nATOM 1336 N VAL A 165 11.584 9.461 15.508 1.00 16.88 N\nATOM 1337 CA VAL A 165 12.246 8.258 15.986 1.00 17.26 C\nATOM 1338 C VAL A 165 11.698 7.849 17.357 1.00 16.50 C\nATOM 1339 O VAL A 165 11.470 6.664 17.634 1.00 14.79 O\nATOM 1340 CB VAL A 165 13.759 8.603 15.964 1.00 18.43 C\nATOM 1341 CG1 VAL A 165 14.610 7.622 16.716 1.00 21.11 C\nATOM 1342 CG2 VAL A 165 14.230 8.483 14.501 1.00 18.46 C\nATOM 1343 N GLU A 166 11.475 8.845 18.228 1.00 16.71 N\nATOM 1344 CA GLU A 166 10.889 8.645 19.529 1.00 15.98 C\nATOM 1345 C GLU A 166 9.528 7.980 19.446 1.00 15.80 C\nATOM 1346 O GLU A 166 9.309 6.940 20.094 1.00 16.79 O\nATOM 1347 CB GLU A 166 10.729 9.967 20.221 1.00 17.37 C\nATOM 1348 CG GLU A 166 12.032 10.646 20.594 1.00 22.15 C\nATOM 1349 CD GLU A 166 11.886 12.133 20.943 1.00 23.76 C\nATOM 1350 OE1 GLU A 166 10.778 12.632 21.176 1.00 27.23 O\nATOM 1351 OE2 GLU A 166 12.911 12.811 20.952 1.00 25.96 O\nATOM 1352 N TRP A 167 8.606 8.501 18.628 1.00 14.34 N\nATOM 1353 CA TRP A 167 7.278 7.917 18.563 1.00 12.96 C\nATOM 1354 C TRP A 167 7.264 6.624 17.776 1.00 12.59 C\nATOM 1355 O TRP A 167 6.469 5.749 18.095 1.00 10.51 O\nATOM 1356 CB TRP A 167 6.299 8.945 17.974 1.00 13.90 C\nATOM 1357 CG TRP A 167 5.950 10.005 19.024 1.00 14.27 C\nATOM 1358 CD1 TRP A 167 6.775 11.064 19.308 1.00 14.80 C\nATOM 1359 CD2 TRP A 167 4.831 9.979 19.818 1.00 14.48 C\nATOM 1360 NE1 TRP A 167 6.196 11.711 20.285 1.00 16.00 N\nATOM 1361 CE2 TRP A 167 5.032 11.107 20.626 1.00 15.33 C\nATOM 1362 CE3 TRP A 167 3.694 9.173 19.966 1.00 13.29 C\nATOM 1363 CZ2 TRP A 167 4.080 11.428 21.601 1.00 13.94 C\nATOM 1364 CZ3 TRP A 167 2.755 9.504 20.931 1.00 12.39 C\nATOM 1365 CH2 TRP A 167 2.949 10.620 21.739 1.00 13.96 C\nATOM 1366 N LEU A 168 8.162 6.428 16.801 1.00 13.70 N\nATOM 1367 CA LEU A 168 8.274 5.158 16.108 1.00 14.21 C\nATOM 1368 C LEU A 168 8.543 4.057 17.122 1.00 16.32 C\nATOM 1369 O LEU A 168 7.771 3.089 17.200 1.00 16.46 O\nATOM 1370 CB LEU A 168 9.415 5.198 15.090 1.00 12.91 C\nATOM 1371 CG LEU A 168 9.787 3.949 14.261 1.00 10.27 C\nATOM 1372 CD1 LEU A 168 8.555 3.246 13.714 1.00 11.63 C\nATOM 1373 CD2 LEU A 168 10.725 4.409 13.156 1.00 9.56 C\nATOM 1374 N ARG A 169 9.584 4.194 17.950 1.00 18.52 N\nATOM 1375 CA ARG A 169 9.782 3.126 18.915 1.00 20.19 C\nATOM 1376 C ARG A 169 8.744 3.128 20.018 1.00 19.04 C\nATOM 1377 O ARG A 169 8.545 2.055 20.576 1.00 20.66 O\nATOM 1378 CB ARG A 169 11.192 3.160 19.473 1.00 20.36 C\nATOM 1379 CG ARG A 169 11.713 4.346 20.123 1.00 22.92 C\nATOM 1380 CD ARG A 169 13.211 4.252 19.960 1.00 24.10 C\nATOM 1381 NE ARG A 169 13.676 5.574 20.320 1.00 26.22 N\nATOM 1382 CZ ARG A 169 14.692 6.178 19.707 1.00 27.58 C\nATOM 1383 NH1 ARG A 169 15.343 5.544 18.713 1.00 30.42 N\nATOM 1384 NH2 ARG A 169 14.977 7.454 20.045 1.00 27.09 N\nATOM 1385 N ARG A 170 8.015 4.201 20.355 1.00 18.42 N\nATOM 1386 CA ARG A 170 6.822 4.068 21.202 1.00 17.02 C\nATOM 1387 C ARG A 170 5.814 3.138 20.516 1.00 17.19 C\nATOM 1388 O ARG A 170 5.231 2.245 21.154 1.00 17.11 O\nATOM 1389 CB ARG A 170 6.142 5.432 21.443 1.00 16.72 C\nATOM 1390 CG ARG A 170 4.750 5.267 22.054 1.00 19.43 C\nATOM 1391 CD ARG A 170 4.204 6.517 22.675 1.00 23.33 C\nATOM 1392 NE ARG A 170 2.775 6.387 22.942 1.00 27.81 N\nATOM 1393 CZ ARG A 170 2.255 5.798 24.024 1.00 29.03 C\nATOM 1394 NH1 ARG A 170 3.035 5.260 24.959 1.00 31.06 N\nATOM 1395 NH2 ARG A 170 0.939 5.799 24.178 1.00 31.88 N\nATOM 1396 N TYR A 171 5.613 3.284 19.199 1.00 15.48 N\nATOM 1397 CA TYR A 171 4.644 2.488 18.472 1.00 14.73 C\nATOM 1398 C TYR A 171 5.097 1.041 18.412 1.00 14.76 C\nATOM 1399 O TYR A 171 4.278 0.128 18.564 1.00 16.40 O\nATOM 1400 CB TYR A 171 4.461 3.035 17.036 1.00 14.72 C\nATOM 1401 CG TYR A 171 3.826 4.439 16.955 1.00 16.14 C\nATOM 1402 CD1 TYR A 171 3.023 4.931 18.005 1.00 16.62 C\nATOM 1403 CD2 TYR A 171 4.086 5.257 15.858 1.00 15.11 C\nATOM 1404 CE1 TYR A 171 2.496 6.220 17.969 1.00 17.68 C\nATOM 1405 CE2 TYR A 171 3.567 6.548 15.814 1.00 16.61 C\nATOM 1406 CZ TYR A 171 2.781 7.022 16.861 1.00 17.33 C\nATOM 1407 OH TYR A 171 2.273 8.305 16.799 1.00 18.32 O\nATOM 1408 N LEU A 172 6.403 0.847 18.230 1.00 14.54 N\nATOM 1409 CA LEU A 172 7.016 -0.474 18.188 1.00 16.30 C\nATOM 1410 C LEU A 172 6.800 -1.245 19.480 1.00 18.22 C\nATOM 1411 O LEU A 172 6.294 -2.377 19.393 1.00 17.17 O\nATOM 1412 CB LEU A 172 8.531 -0.360 17.881 1.00 13.76 C\nATOM 1413 CG LEU A 172 8.884 0.120 16.445 1.00 12.53 C\nATOM 1414 CD1 LEU A 172 10.351 0.511 16.392 1.00 11.63 C\nATOM 1415 CD2 LEU A 172 8.444 -0.943 15.432 1.00 10.03 C\nATOM 1416 N GLU A 173 7.023 -0.643 20.662 1.00 19.12 N\nATOM 1417 CA GLU A 173 6.783 -1.455 21.850 1.00 22.61 C\nATOM 1418 C GLU A 173 5.295 -1.553 22.133 1.00 21.58 C\nATOM 1419 O GLU A 173 4.786 -2.610 22.482 1.00 20.41 O\nATOM 1420 CB GLU A 173 7.529 -0.884 23.082 1.00 27.33 C\nATOM 1421 CG GLU A 173 7.659 -1.913 24.279 1.00 33.76 C\nATOM 1422 CD GLU A 173 8.212 -3.362 24.058 1.00 37.41 C\nATOM 1423 OE1 GLU A 173 9.072 -3.609 23.177 1.00 37.20 O\nATOM 1424 OE2 GLU A 173 7.786 -4.267 24.806 1.00 37.75 O\nATOM 1425 N ASN A 174 4.491 -0.514 21.896 1.00 22.94 N\nATOM 1426 CA ASN A 174 3.049 -0.568 22.162 1.00 23.59 C\nATOM 1427 C ASN A 174 2.301 -1.482 21.207 1.00 24.83 C\nATOM 1428 O ASN A 174 1.276 -2.062 21.557 1.00 23.97 O\nATOM 1429 CB ASN A 174 2.423 0.835 22.091 1.00 24.91 C\nATOM 1430 CG ASN A 174 2.683 1.758 23.294 1.00 25.65 C\nATOM 1431 OD1 ASN A 174 2.177 2.878 23.381 1.00 26.93 O\nATOM 1432 ND2 ASN A 174 3.464 1.430 24.319 1.00 26.69 N\nATOM 1433 N GLY A 175 2.813 -1.695 19.996 1.00 26.32 N\nATOM 1434 CA GLY A 175 2.194 -2.608 19.057 1.00 26.73 C\nATOM 1435 C GLY A 175 3.062 -3.816 18.771 1.00 27.49 C\nATOM 1436 O GLY A 175 2.897 -4.430 17.708 1.00 27.41 O\nATOM 1437 N LYS A 176 3.967 -4.198 19.678 1.00 28.53 N\nATOM 1438 CA LYS A 176 4.885 -5.321 19.511 1.00 30.89 C\nATOM 1439 C LYS A 176 4.317 -6.623 18.934 1.00 31.74 C\nATOM 1440 O LYS A 176 4.959 -7.195 18.059 1.00 31.97 O\nATOM 1441 CB LYS A 176 5.527 -5.589 20.872 1.00 32.27 C\nATOM 1442 CG LYS A 176 6.464 -6.785 20.938 1.00 33.07 C\nATOM 1443 CD LYS A 176 6.902 -7.021 22.358 1.00 35.75 C\nATOM 1444 CE LYS A 176 8.007 -8.055 22.346 1.00 36.20 C\nATOM 1445 NZ LYS A 176 8.084 -8.640 23.668 1.00 39.64 N\nATOM 1446 N GLU A 177 3.150 -7.150 19.330 1.00 33.00 N\nATOM 1447 CA GLU A 177 2.556 -8.354 18.747 1.00 33.61 C\nATOM 1448 C GLU A 177 2.284 -8.264 17.247 1.00 32.53 C\nATOM 1449 O GLU A 177 2.361 -9.245 16.513 1.00 32.55 O\nATOM 1450 CB GLU A 177 1.254 -8.645 19.422 1.00 36.48 C\nATOM 1451 CG GLU A 177 1.367 -8.842 20.916 1.00 41.22 C\nATOM 1452 CD GLU A 177 0.023 -8.538 21.552 1.00 43.78 C\nATOM 1453 OE1 GLU A 177 -0.866 -9.392 21.482 1.00 44.40 O\nATOM 1454 OE2 GLU A 177 -0.121 -7.426 22.073 1.00 45.44 O\nATOM 1455 N THR A 178 1.869 -7.091 16.785 1.00 31.03 N\nATOM 1456 CA THR A 178 1.663 -6.844 15.379 1.00 29.28 C\nATOM 1457 C THR A 178 2.985 -6.474 14.716 1.00 28.54 C\nATOM 1458 O THR A 178 3.452 -7.199 13.842 1.00 30.43 O\nATOM 1459 CB THR A 178 0.632 -5.713 15.273 1.00 30.19 C\nATOM 1460 OG1 THR A 178 -0.538 -6.196 15.939 1.00 29.39 O\nATOM 1461 CG2 THR A 178 0.384 -5.258 13.817 1.00 31.18 C\nATOM 1462 N LEU A 179 3.628 -5.386 15.124 1.00 26.62 N\nATOM 1463 CA LEU A 179 4.818 -4.832 14.486 1.00 25.45 C\nATOM 1464 C LEU A 179 6.132 -5.574 14.657 1.00 26.56 C\nATOM 1465 O LEU A 179 7.038 -5.479 13.825 1.00 25.80 O\nATOM 1466 CB LEU A 179 5.004 -3.391 14.971 1.00 23.45 C\nATOM 1467 CG LEU A 179 3.762 -2.517 14.894 1.00 20.05 C\nATOM 1468 CD1 LEU A 179 4.055 -1.172 15.540 1.00 18.81 C\nATOM 1469 CD2 LEU A 179 3.329 -2.406 13.444 1.00 18.84 C\nATOM 1470 N GLN A 180 6.340 -6.262 15.776 1.00 26.38 N\nATOM 1471 CA GLN A 180 7.529 -7.064 15.896 1.00 26.19 C\nATOM 1472 C GLN A 180 7.136 -8.504 15.543 1.00 27.30 C\nATOM 1473 O GLN A 180 7.795 -9.434 15.989 1.00 30.29 O\nATOM 1474 CB GLN A 180 8.054 -6.874 17.318 1.00 23.99 C\nATOM 1475 CG GLN A 180 8.466 -5.414 17.510 1.00 23.27 C\nATOM 1476 CD GLN A 180 9.080 -5.046 18.849 1.00 23.84 C\nATOM 1477 OE1 GLN A 180 8.519 -4.337 19.684 1.00 22.30 O\nATOM 1478 NE2 GLN A 180 10.296 -5.493 19.107 1.00 23.55 N\nATOM 1479 N ARG A 181 6.089 -8.773 14.751 1.00 27.90 N\nATOM 1480 CA ARG A 181 5.759 -10.131 14.324 1.00 28.36 C\nATOM 1481 C ARG A 181 6.422 -10.330 12.962 1.00 29.04 C\nATOM 1482 O ARG A 181 6.911 -9.390 12.326 1.00 30.35 O\nATOM 1483 CB ARG A 181 4.247 -10.364 14.104 1.00 28.69 C\nATOM 1484 CG ARG A 181 3.583 -10.071 12.726 1.00 27.11 C\nATOM 1485 CD ARG A 181 2.077 -10.124 12.891 1.00 25.55 C\nATOM 1486 NE ARG A 181 1.369 -10.024 11.636 1.00 24.59 N\nATOM 1487 CZ ARG A 181 1.105 -8.877 11.000 1.00 23.86 C\nATOM 1488 NH1 ARG A 181 1.501 -7.684 11.493 1.00 23.19 N\nATOM 1489 NH2 ARG A 181 0.477 -8.987 9.830 1.00 22.23 N\nATOM 1490 N THR A 182 6.278 -11.557 12.478 1.00 27.61 N\nATOM 1491 CA THR A 182 6.784 -11.972 11.191 1.00 25.32 C\nATOM 1492 C THR A 182 5.893 -13.178 10.898 1.00 24.17 C\nATOM 1493 O THR A 182 5.820 -14.107 11.745 1.00 24.27 O\nATOM 1494 CB THR A 182 8.313 -12.235 11.405 1.00 25.75 C\nATOM 1495 OG1 THR A 182 8.956 -11.654 10.328 1.00 26.92 O\nATOM 1496 CG2 THR A 182 8.733 -13.667 11.511 1.00 24.16 C\nATOM 1497 N ASP A 183 5.112 -13.148 9.828 1.00 20.89 N\nATOM 1498 CA ASP A 183 4.293 -14.301 9.418 1.00 20.08 C\nATOM 1499 C ASP A 183 5.012 -14.867 8.200 1.00 19.14 C\nATOM 1500 O ASP A 183 5.418 -14.176 7.237 1.00 18.77 O\nATOM 1501 CB ASP A 183 2.880 -13.906 9.005 1.00 21.35 C\nATOM 1502 CG ASP A 183 2.112 -13.044 10.014 1.00 24.84 C\nATOM 1503 OD1 ASP A 183 2.190 -13.296 11.215 1.00 25.60 O\nATOM 1504 OD2 ASP A 183 1.446 -12.071 9.632 1.00 27.11 O\nATOM 1505 N ALA A 184 5.288 -16.164 8.291 1.00 18.40 N\nATOM 1506 CA ALA A 184 6.031 -16.889 7.265 1.00 14.83 C\nATOM 1507 C ALA A 184 5.067 -17.274 6.166 1.00 13.47 C\nATOM 1508 O ALA A 184 3.905 -17.568 6.451 1.00 11.33 O\nATOM 1509 CB ALA A 184 6.618 -18.173 7.795 1.00 14.46 C\nATOM 1510 N PRO A 185 5.477 -17.255 4.888 1.00 13.19 N\nATOM 1511 CA PRO A 185 4.625 -17.700 3.791 1.00 13.82 C\nATOM 1512 C PRO A 185 4.191 -19.159 3.826 1.00 15.07 C\nATOM 1513 O PRO A 185 4.946 -20.103 4.092 1.00 16.52 O\nATOM 1514 CB PRO A 185 5.432 -17.343 2.553 1.00 11.70 C\nATOM 1515 CG PRO A 185 6.867 -17.312 2.997 1.00 12.42 C\nATOM 1516 CD PRO A 185 6.799 -16.831 4.436 1.00 12.00 C\nATOM 1517 N LYS A 186 2.917 -19.352 3.565 1.00 16.27 N\nATOM 1518 CA LYS A 186 2.369 -20.680 3.384 1.00 17.35 C\nATOM 1519 C LYS A 186 2.527 -20.876 1.877 1.00 16.85 C\nATOM 1520 O LYS A 186 1.967 -20.075 1.120 1.00 12.70 O\nATOM 1521 CB LYS A 186 0.917 -20.668 3.816 1.00 19.95 C\nATOM 1522 CG LYS A 186 0.723 -20.298 5.295 1.00 24.43 C\nATOM 1523 CD LYS A 186 -0.772 -20.120 5.498 1.00 29.18 C\nATOM 1524 CE LYS A 186 -1.141 -19.852 6.956 1.00 32.34 C\nATOM 1525 NZ LYS A 186 -2.582 -19.969 7.071 1.00 34.21 N\nATOM 1526 N THR A 187 3.309 -21.885 1.441 1.00 17.44 N\nATOM 1527 CA THR A 187 3.582 -22.102 0.029 1.00 18.42 C\nATOM 1528 C THR A 187 2.926 -23.316 -0.628 1.00 19.18 C\nATOM 1529 O THR A 187 2.525 -24.270 0.044 1.00 19.89 O\nATOM 1530 CB THR A 187 5.110 -22.175 -0.154 1.00 19.26 C\nATOM 1531 OG1 THR A 187 5.556 -23.225 0.688 1.00 20.84 O\nATOM 1532 CG2 THR A 187 5.825 -20.857 0.187 1.00 18.52 C\nATOM 1533 N HIS A 188 2.700 -23.318 -1.946 1.00 18.32 N\nATOM 1534 CA HIS A 188 2.236 -24.507 -2.648 1.00 17.22 C\nATOM 1535 C HIS A 188 2.421 -24.231 -4.123 1.00 18.08 C\nATOM 1536 O HIS A 188 2.620 -23.084 -4.530 1.00 17.03 O\nATOM 1537 CB HIS A 188 0.741 -24.820 -2.378 1.00 16.63 C\nATOM 1538 CG HIS A 188 -0.306 -23.918 -3.023 1.00 15.68 C\nATOM 1539 ND1 HIS A 188 -0.742 -22.728 -2.633 1.00 14.57 N\nATOM 1540 CD2 HIS A 188 -1.001 -24.246 -4.155 1.00 15.12 C\nATOM 1541 CE1 HIS A 188 -1.665 -22.324 -3.466 1.00 14.71 C\nATOM 1542 NE2 HIS A 188 -1.808 -23.244 -4.374 1.00 14.44 N\nATOM 1543 N MET A 189 2.281 -25.263 -4.934 1.00 18.56 N\nATOM 1544 CA MET A 189 2.411 -25.173 -6.369 1.00 19.39 C\nATOM 1545 C MET A 189 1.114 -25.611 -7.017 1.00 21.02 C\nATOM 1546 O MET A 189 0.351 -26.385 -6.419 1.00 21.01 O\nATOM 1547 CB MET A 189 3.510 -26.099 -6.867 1.00 20.03 C\nATOM 1548 CG MET A 189 4.838 -25.458 -7.153 1.00 21.58 C\nATOM 1549 SD MET A 189 6.114 -26.701 -7.366 1.00 23.67 S\nATOM 1550 CE MET A 189 7.375 -25.825 -6.512 1.00 19.79 C\nATOM 1551 N THR A 190 0.835 -25.139 -8.234 1.00 22.08 N\nATOM 1552 CA THR A 190 -0.252 -25.645 -9.060 1.00 22.13 C\nATOM 1553 C THR A 190 0.309 -25.986 -10.459 1.00 23.31 C\nATOM 1554 O THR A 190 1.353 -25.461 -10.876 1.00 22.67 O\nATOM 1555 CB THR A 190 -1.376 -24.592 -9.143 1.00 22.47 C\nATOM 1556 OG1 THR A 190 -0.814 -23.311 -9.440 1.00 22.41 O\nATOM 1557 CG2 THR A 190 -2.162 -24.573 -7.849 1.00 21.41 C\nATOM 1558 N HIS A 191 -0.341 -26.867 -11.215 1.00 25.03 N\nATOM 1559 CA HIS A 191 0.162 -27.325 -12.498 1.00 27.60 C\nATOM 1560 C HIS A 191 -0.993 -27.238 -13.473 1.00 29.60 C\nATOM 1561 O HIS A 191 -1.988 -27.922 -13.258 1.00 29.40 O\nATOM 1562 CB HIS A 191 0.652 -28.786 -12.356 1.00 27.40 C\nATOM 1563 CG HIS A 191 1.371 -29.464 -13.520 1.00 26.05 C\nATOM 1564 ND1 HIS A 191 0.873 -30.128 -14.562 1.00 25.90 N\nATOM 1565 CD2 HIS A 191 2.731 -29.504 -13.634 1.00 25.64 C\nATOM 1566 CE1 HIS A 191 1.870 -30.559 -15.285 1.00 24.26 C\nATOM 1567 NE2 HIS A 191 2.973 -30.173 -14.719 1.00 25.18 N\nATOM 1568 N HIS A 192 -0.948 -26.462 -14.551 1.00 33.26 N\nATOM 1569 CA HIS A 192 -2.077 -26.405 -15.462 1.00 36.83 C\nATOM 1570 C HIS A 192 -1.595 -26.655 -16.863 1.00 37.74 C\nATOM 1571 O HIS A 192 -0.645 -26.055 -17.369 1.00 36.25 O\nATOM 1572 CB HIS A 192 -2.799 -25.036 -15.466 1.00 39.15 C\nATOM 1573 CG HIS A 192 -4.017 -24.996 -16.413 1.00 43.55 C\nATOM 1574 ND1 HIS A 192 -4.213 -24.239 -17.504 1.00 44.66 N\nATOM 1575 CD2 HIS A 192 -5.144 -25.791 -16.282 1.00 44.96 C\nATOM 1576 CE1 HIS A 192 -5.384 -24.534 -18.022 1.00 45.04 C\nATOM 1577 NE2 HIS A 192 -5.934 -25.468 -17.282 1.00 45.79 N\nATOM 1578 N ALA A 193 -2.335 -27.596 -17.433 1.00 40.00 N\nATOM 1579 CA ALA A 193 -2.186 -27.968 -18.829 1.00 42.35 C\nATOM 1580 C ALA A 193 -2.358 -26.752 -19.738 1.00 43.39 C\nATOM 1581 O ALA A 193 -3.398 -26.081 -19.672 1.00 43.23 O\nATOM 1582 CB ALA A 193 -3.244 -29.000 -19.183 1.00 42.18 C\nATOM 1583 N VAL A 194 -1.299 -26.386 -20.458 1.00 44.58 N\nATOM 1584 CA VAL A 194 -1.401 -25.305 -21.420 1.00 46.39 C\nATOM 1585 C VAL A 194 -1.739 -26.000 -22.733 1.00 47.40 C\nATOM 1586 O VAL A 194 -2.664 -25.605 -23.442 1.00 48.00 O\nATOM 1587 CB VAL A 194 -0.067 -24.529 -21.571 0.00 46.30 C\nATOM 1588 CG1 VAL A 194 -0.191 -23.428 -22.617 0.00 46.41 C\nATOM 1589 CG2 VAL A 194 0.284 -23.876 -20.253 0.00 46.41 C\nATOM 1590 N SER A 195 -0.986 -27.053 -23.074 1.00 47.59 N\nATOM 1591 CA SER A 195 -1.191 -27.810 -24.294 1.00 46.13 C\nATOM 1592 C SER A 195 -0.700 -29.226 -24.009 1.00 45.07 C\nATOM 1593 O SER A 195 -0.331 -29.585 -22.874 1.00 43.95 O\nATOM 1594 CB SER A 195 -0.385 -27.149 -25.454 1.00 46.08 C\nATOM 1595 OG SER A 195 1.028 -27.005 -25.265 1.00 45.86 O\nATOM 1596 N ASP A 196 -0.678 -29.983 -25.100 1.00 43.73 N\nATOM 1597 CA ASP A 196 -0.130 -31.335 -25.200 1.00 42.41 C\nATOM 1598 C ASP A 196 1.364 -31.433 -24.851 1.00 40.55 C\nATOM 1599 O ASP A 196 1.877 -32.506 -24.519 1.00 41.05 O\nATOM 1600 CB ASP A 196 -0.352 -31.824 -26.634 0.00 42.40 C\nATOM 1601 CG ASP A 196 0.079 -30.843 -27.732 0.00 42.51 C\nATOM 1602 OD1 ASP A 196 0.789 -29.870 -27.460 0.00 42.55 O\nATOM 1603 OD2 ASP A 196 -0.335 -31.016 -28.867 0.00 42.55 O\nATOM 1604 N HIS A 197 2.085 -30.310 -24.912 1.00 38.19 N\nATOM 1605 CA HIS A 197 3.509 -30.320 -24.671 1.00 36.48 C\nATOM 1606 C HIS A 197 4.034 -29.273 -23.715 1.00 35.36 C\nATOM 1607 O HIS A 197 5.252 -29.050 -23.643 1.00 34.52 O\nATOM 1608 CB HIS A 197 4.210 -30.175 -26.004 1.00 37.67 C\nATOM 1609 CG HIS A 197 4.062 -28.813 -26.671 1.00 38.25 C\nATOM 1610 ND1 HIS A 197 2.964 -28.186 -27.072 1.00 39.10 N\nATOM 1611 CD2 HIS A 197 5.126 -27.991 -26.974 1.00 39.47 C\nATOM 1612 CE1 HIS A 197 3.308 -27.038 -27.597 1.00 40.86 C\nATOM 1613 NE2 HIS A 197 4.614 -26.929 -27.537 1.00 40.52 N\nATOM 1614 N GLU A 198 3.144 -28.613 -22.990 1.00 34.82 N\nATOM 1615 CA GLU A 198 3.539 -27.542 -22.091 1.00 35.43 C\nATOM 1616 C GLU A 198 2.514 -27.388 -20.995 1.00 33.96 C\nATOM 1617 O GLU A 198 1.301 -27.582 -21.225 1.00 34.99 O\nATOM 1618 CB GLU A 198 3.628 -26.209 -22.805 1.00 36.61 C\nATOM 1619 CG GLU A 198 5.038 -25.872 -23.232 1.00 39.92 C\nATOM 1620 CD GLU A 198 5.121 -24.859 -24.356 1.00 41.09 C\nATOM 1621 OE1 GLU A 198 4.171 -24.736 -25.134 1.00 42.65 O\nATOM 1622 OE2 GLU A 198 6.194 -24.262 -24.517 1.00 44.01 O\nATOM 1623 N ALA A 199 3.012 -27.007 -19.808 1.00 31.20 N\nATOM 1624 CA ALA A 199 2.161 -26.758 -18.653 1.00 27.19 C\nATOM 1625 C ALA A 199 2.714 -25.618 -17.816 1.00 24.95 C\nATOM 1626 O ALA A 199 3.920 -25.361 -17.830 1.00 23.01 O\nATOM 1627 CB ALA A 199 2.071 -27.980 -17.753 1.00 26.00 C\nATOM 1628 N THR A 200 1.865 -24.870 -17.120 1.00 23.69 N\nATOM 1629 CA THR A 200 2.372 -23.830 -16.250 1.00 23.05 C\nATOM 1630 C THR A 200 2.541 -24.425 -14.854 1.00 21.21 C\nATOM 1631 O THR A 200 1.721 -25.237 -14.392 1.00 20.01 O\nATOM 1632 CB THR A 200 1.394 -22.642 -16.171 1.00 24.12 C\nATOM 1633 OG1 THR A 200 0.874 -22.427 -17.480 1.00 25.71 O\nATOM 1634 CG2 THR A 200 2.076 -21.366 -15.655 1.00 24.10 C\nATOM 1635 N LEU A 201 3.672 -24.056 -14.261 1.00 20.53 N\nATOM 1636 CA LEU A 201 3.969 -24.342 -12.870 1.00 18.96 C\nATOM 1637 C LEU A 201 3.958 -22.987 -12.174 1.00 17.05 C\nATOM 1638 O LEU A 201 4.752 -22.105 -12.534 1.00 16.65 O\nATOM 1639 CB LEU A 201 5.349 -24.987 -12.720 1.00 17.97 C\nATOM 1640 CG LEU A 201 5.412 -26.504 -12.779 1.00 19.80 C\nATOM 1641 CD1 LEU A 201 6.848 -26.960 -12.541 1.00 19.79 C\nATOM 1642 CD2 LEU A 201 4.504 -27.101 -11.698 1.00 21.73 C\nATOM 1643 N ARG A 202 3.008 -22.799 -11.250 1.00 16.77 N\nATOM 1644 CA ARG A 202 2.914 -21.586 -10.444 1.00 16.43 C\nATOM 1645 C ARG A 202 3.214 -21.866 -8.962 1.00 15.56 C\nATOM 1646 O ARG A 202 2.632 -22.775 -8.360 1.00 15.22 O\nATOM 1647 CB ARG A 202 1.523 -20.992 -10.579 1.00 16.01 C\nATOM 1648 CG ARG A 202 1.336 -19.656 -9.831 1.00 15.54 C\nATOM 1649 CD ARG A 202 -0.042 -19.082 -10.168 1.00 15.50 C\nATOM 1650 NE ARG A 202 -0.008 -18.549 -11.529 1.00 14.93 N\nATOM 1651 CZ ARG A 202 -0.772 -19.013 -12.518 1.00 13.89 C\nATOM 1652 NH1 ARG A 202 -1.654 -19.997 -12.310 1.00 14.47 N\nATOM 1653 NH2 ARG A 202 -0.568 -18.524 -13.736 1.00 16.85 N\nATOM 1654 N CYS A 203 4.133 -21.086 -8.405 1.00 15.75 N\nATOM 1655 CA CYS A 203 4.599 -21.190 -7.038 1.00 15.44 C\nATOM 1656 C CYS A 203 3.932 -20.069 -6.257 1.00 14.70 C\nATOM 1657 O CYS A 203 4.017 -18.903 -6.627 1.00 14.01 O\nATOM 1658 CB CYS A 203 6.077 -21.026 -7.055 1.00 16.06 C\nATOM 1659 SG CYS A 203 6.854 -21.304 -5.453 1.00 21.84 S\nATOM 1660 N TRP A 204 3.242 -20.418 -5.189 1.00 14.77 N\nATOM 1661 CA TRP A 204 2.474 -19.492 -4.392 1.00 14.06 C\nATOM 1662 C TRP A 204 3.090 -19.209 -3.029 1.00 14.40 C\nATOM 1663 O TRP A 204 3.591 -20.149 -2.387 1.00 13.81 O\nATOM 1664 CB TRP A 204 1.103 -20.067 -4.187 1.00 13.50 C\nATOM 1665 CG TRP A 204 0.165 -19.979 -5.371 1.00 15.13 C\nATOM 1666 CD1 TRP A 204 0.015 -20.995 -6.288 1.00 15.94 C\nATOM 1667 CD2 TRP A 204 -0.654 -18.917 -5.597 1.00 16.94 C\nATOM 1668 NE1 TRP A 204 -0.926 -20.582 -7.107 1.00 17.41 N\nATOM 1669 CE2 TRP A 204 -1.353 -19.348 -6.736 1.00 18.75 C\nATOM 1670 CE3 TRP A 204 -0.903 -17.676 -5.002 1.00 18.70 C\nATOM 1671 CZ2 TRP A 204 -2.331 -18.520 -7.300 1.00 19.24 C\nATOM 1672 CZ3 TRP A 204 -1.883 -16.855 -5.569 1.00 19.45 C\nATOM 1673 CH2 TRP A 204 -2.588 -17.278 -6.711 1.00 20.08 C\nATOM 1674 N ALA A 205 3.061 -17.941 -2.595 1.00 13.62 N\nATOM 1675 CA ALA A 205 3.414 -17.570 -1.236 1.00 12.31 C\nATOM 1676 C ALA A 205 2.232 -16.738 -0.745 1.00 11.70 C\nATOM 1677 O ALA A 205 1.804 -15.727 -1.331 1.00 10.95 O\nATOM 1678 CB ALA A 205 4.685 -16.738 -1.216 1.00 12.43 C\nATOM 1679 N LEU A 206 1.640 -17.229 0.340 1.00 11.92 N\nATOM 1680 CA LEU A 206 0.456 -16.638 0.931 1.00 12.09 C\nATOM 1681 C LEU A 206 0.592 -16.404 2.446 1.00 13.08 C\nATOM 1682 O LEU A 206 1.441 -16.984 3.119 1.00 12.70 O\nATOM 1683 CB LEU A 206 -0.722 -17.567 0.624 1.00 11.97 C\nATOM 1684 CG LEU A 206 -1.132 -17.879 -0.824 1.00 11.36 C\nATOM 1685 CD1 LEU A 206 -2.236 -18.907 -0.843 1.00 12.47 C\nATOM 1686 CD2 LEU A 206 -1.644 -16.624 -1.481 1.00 10.70 C\nATOM 1687 N SER A 207 -0.239 -15.509 2.977 1.00 14.94 N\nATOM 1688 CA SER A 207 -0.313 -15.171 4.399 1.00 15.99 C\nATOM 1689 C SER A 207 0.964 -14.740 5.107 1.00 15.10 C\nATOM 1690 O SER A 207 1.126 -15.005 6.304 1.00 16.14 O\nATOM 1691 CB SER A 207 -0.905 -16.348 5.189 1.00 18.11 C\nATOM 1692 OG SER A 207 -2.237 -16.695 4.798 1.00 24.48 O\nATOM 1693 N PHE A 208 1.853 -14.016 4.421 1.00 13.96 N\nATOM 1694 CA PHE A 208 3.116 -13.593 5.007 1.00 12.79 C\nATOM 1695 C PHE A 208 3.123 -12.118 5.411 1.00 14.36 C\nATOM 1696 O PHE A 208 2.405 -11.274 4.842 1.00 12.37 O\nATOM 1697 CB PHE A 208 4.267 -13.881 4.015 1.00 11.74 C\nATOM 1698 CG PHE A 208 4.209 -13.264 2.606 1.00 13.68 C\nATOM 1699 CD1 PHE A 208 4.788 -12.005 2.367 1.00 14.80 C\nATOM 1700 CD2 PHE A 208 3.605 -13.954 1.548 1.00 11.62 C\nATOM 1701 CE1 PHE A 208 4.765 -11.444 1.085 1.00 15.28 C\nATOM 1702 CE2 PHE A 208 3.587 -13.378 0.267 1.00 14.46 C\nATOM 1703 CZ PHE A 208 4.169 -12.131 0.029 1.00 13.21 C\nATOM 1704 N TYR A 209 3.921 -11.817 6.435 1.00 15.00 N\nATOM 1705 CA TYR A 209 4.151 -10.448 6.890 1.00 16.33 C\nATOM 1706 C TYR A 209 5.591 -10.395 7.403 1.00 15.80 C\nATOM 1707 O TYR A 209 6.000 -11.351 8.068 1.00 17.54 O\nATOM 1708 CB TYR A 209 3.197 -10.040 8.029 1.00 15.81 C\nATOM 1709 CG TYR A 209 3.378 -8.584 8.446 1.00 17.53 C\nATOM 1710 CD1 TYR A 209 2.682 -7.572 7.767 1.00 16.71 C\nATOM 1711 CD2 TYR A 209 4.272 -8.269 9.479 1.00 15.88 C\nATOM 1712 CE1 TYR A 209 2.880 -6.236 8.117 1.00 17.73 C\nATOM 1713 CE2 TYR A 209 4.473 -6.932 9.817 1.00 17.37 C\nATOM 1714 CZ TYR A 209 3.784 -5.922 9.142 1.00 17.11 C\nATOM 1715 OH TYR A 209 4.014 -4.605 9.491 1.00 16.49 O\nATOM 1716 N PRO A 210 6.450 -9.393 7.137 1.00 15.38 N\nATOM 1717 CA PRO A 210 6.173 -8.190 6.330 1.00 15.03 C\nATOM 1718 C PRO A 210 6.057 -8.434 4.827 1.00 14.37 C\nATOM 1719 O PRO A 210 6.258 -9.577 4.411 1.00 12.81 O\nATOM 1720 CB PRO A 210 7.301 -7.271 6.711 1.00 15.10 C\nATOM 1721 CG PRO A 210 8.435 -8.230 6.894 1.00 15.07 C\nATOM 1722 CD PRO A 210 7.794 -9.328 7.698 1.00 15.95 C\nATOM 1723 N ALA A 211 5.773 -7.421 4.010 1.00 14.31 N\nATOM 1724 CA ALA A 211 5.593 -7.594 2.564 1.00 15.00 C\nATOM 1725 C ALA A 211 6.822 -7.974 1.740 1.00 15.16 C\nATOM 1726 O ALA A 211 6.692 -8.558 0.655 1.00 16.09 O\nATOM 1727 CB ALA A 211 5.047 -6.334 1.950 1.00 13.03 C\nATOM 1728 N GLU A 212 8.029 -7.564 2.135 1.00 13.74 N\nATOM 1729 CA GLU A 212 9.257 -7.970 1.470 1.00 14.89 C\nATOM 1730 C GLU A 212 9.394 -9.515 1.402 1.00 14.67 C\nATOM 1731 O GLU A 212 9.181 -10.271 2.372 1.00 13.42 O\nATOM 1732 CB GLU A 212 10.373 -7.267 2.262 1.00 15.76 C\nATOM 1733 CG GLU A 212 11.813 -7.436 1.842 1.00 21.47 C\nATOM 1734 CD GLU A 212 12.035 -7.418 0.340 1.00 26.87 C\nATOM 1735 OE1 GLU A 212 12.040 -6.348 -0.268 1.00 29.52 O\nATOM 1736 OE2 GLU A 212 12.179 -8.502 -0.231 1.00 32.42 O\nATOM 1737 N ILE A 213 9.708 -10.017 0.211 1.00 16.02 N\nATOM 1738 CA ILE A 213 9.843 -11.452 -0.092 1.00 15.19 C\nATOM 1739 C ILE A 213 10.586 -11.548 -1.426 1.00 16.18 C\nATOM 1740 O ILE A 213 10.529 -10.632 -2.259 1.00 15.45 O\nATOM 1741 CB ILE A 213 8.423 -12.158 -0.196 1.00 13.42 C\nATOM 1742 CG1 ILE A 213 8.624 -13.644 -0.242 1.00 12.38 C\nATOM 1743 CG2 ILE A 213 7.616 -11.667 -1.401 1.00 12.29 C\nATOM 1744 CD1 ILE A 213 7.378 -14.364 0.299 1.00 12.40 C\nATOM 1745 N THR A 214 11.307 -12.644 -1.630 1.00 16.21 N\nATOM 1746 CA THR A 214 11.935 -12.959 -2.900 1.00 17.19 C\nATOM 1747 C THR A 214 11.430 -14.345 -3.295 1.00 16.18 C\nATOM 1748 O THR A 214 11.571 -15.305 -2.527 1.00 13.80 O\nATOM 1749 CB THR A 214 13.445 -12.943 -2.715 1.00 18.46 C\nATOM 1750 OG1 THR A 214 13.778 -11.608 -2.305 1.00 20.82 O\nATOM 1751 CG2 THR A 214 14.212 -13.354 -3.994 1.00 19.16 C\nATOM 1752 N LEU A 215 10.795 -14.411 -4.471 1.00 15.75 N\nATOM 1753 CA LEU A 215 10.208 -15.638 -4.989 1.00 17.33 C\nATOM 1754 C LEU A 215 10.766 -15.874 -6.400 1.00 18.60 C\nATOM 1755 O LEU A 215 10.550 -15.048 -7.306 1.00 18.13 O\nATOM 1756 CB LEU A 215 8.687 -15.459 -4.984 1.00 16.99 C\nATOM 1757 CG LEU A 215 7.718 -16.613 -5.202 1.00 18.53 C\nATOM 1758 CD1 LEU A 215 8.013 -17.711 -4.210 1.00 20.08 C\nATOM 1759 CD2 LEU A 215 6.282 -16.144 -5.017 1.00 16.24 C\nATOM 1760 N THR A 216 11.559 -16.936 -6.606 1.00 18.29 N\nATOM 1761 CA THR A 216 12.148 -17.179 -7.908 1.00 18.70 C\nATOM 1762 C THR A 216 12.050 -18.626 -8.397 1.00 17.90 C\nATOM 1763 O THR A 216 11.872 -19.555 -7.607 1.00 16.07 O\nATOM 1764 CB THR A 216 13.626 -16.736 -7.881 1.00 18.71 C\nATOM 1765 OG1 THR A 216 14.221 -17.376 -6.774 1.00 22.20 O\nATOM 1766 CG2 THR A 216 13.821 -15.249 -7.704 1.00 19.39 C\nATOM 1767 N TRP A 217 12.112 -18.846 -9.712 1.00 16.95 N\nATOM 1768 CA TRP A 217 12.172 -20.192 -10.235 1.00 15.01 C\nATOM 1769 C TRP A 217 13.573 -20.437 -10.780 1.00 15.28 C\nATOM 1770 O TRP A 217 14.292 -19.504 -11.160 1.00 14.83 O\nATOM 1771 CB TRP A 217 11.167 -20.397 -11.344 1.00 13.45 C\nATOM 1772 CG TRP A 217 9.771 -20.750 -10.883 1.00 10.42 C\nATOM 1773 CD1 TRP A 217 8.797 -19.798 -10.822 1.00 10.19 C\nATOM 1774 CD2 TRP A 217 9.320 -22.006 -10.549 1.00 11.46 C\nATOM 1775 NE1 TRP A 217 7.717 -20.456 -10.471 1.00 12.38 N\nATOM 1776 CE2 TRP A 217 7.970 -21.763 -10.296 1.00 11.33 C\nATOM 1777 CE3 TRP A 217 9.825 -23.294 -10.440 1.00 12.65 C\nATOM 1778 CZ2 TRP A 217 7.099 -22.783 -9.906 1.00 11.23 C\nATOM 1779 CZ3 TRP A 217 8.967 -24.324 -10.051 1.00 12.43 C\nATOM 1780 CH2 TRP A 217 7.618 -24.073 -9.795 1.00 11.71 C\nATOM 1781 N GLN A 218 14.026 -21.685 -10.758 1.00 15.46 N\nATOM 1782 CA GLN A 218 15.286 -22.080 -11.340 1.00 16.22 C\nATOM 1783 C GLN A 218 15.041 -23.303 -12.203 1.00 16.30 C\nATOM 1784 O GLN A 218 14.058 -24.014 -11.971 1.00 15.85 O\nATOM 1785 CB GLN A 218 16.290 -22.453 -10.276 1.00 18.37 C\nATOM 1786 CG GLN A 218 16.904 -21.223 -9.672 1.00 20.09 C\nATOM 1787 CD GLN A 218 17.773 -21.509 -8.472 1.00 23.27 C\nATOM 1788 OE1 GLN A 218 18.048 -22.655 -8.104 1.00 24.01 O\nATOM 1789 NE2 GLN A 218 18.192 -20.482 -7.755 1.00 24.38 N\nATOM 1790 N ARG A 219 15.884 -23.563 -13.206 1.00 15.62 N\nATOM 1791 CA ARG A 219 15.796 -24.776 -14.017 1.00 15.54 C\nATOM 1792 C ARG A 219 17.225 -25.279 -13.925 1.00 17.82 C\nATOM 1793 O ARG A 219 18.140 -24.551 -14.333 1.00 19.35 O\nATOM 1794 CB ARG A 219 15.445 -24.457 -15.462 1.00 13.93 C\nATOM 1795 CG ARG A 219 15.342 -25.703 -16.345 1.00 11.90 C\nATOM 1796 CD ARG A 219 15.093 -25.332 -17.817 1.00 10.84 C\nATOM 1797 NE ARG A 219 16.200 -24.553 -18.410 1.00 13.56 N\nATOM 1798 CZ ARG A 219 16.120 -24.006 -19.655 1.00 10.89 C\nATOM 1799 NH1 ARG A 219 15.027 -24.133 -20.409 1.00 10.58 N\nATOM 1800 NH2 ARG A 219 17.141 -23.299 -20.127 1.00 12.20 N\nATOM 1801 N ASP A 220 17.466 -26.449 -13.314 1.00 19.56 N\nATOM 1802 CA ASP A 220 18.795 -26.992 -12.991 1.00 19.47 C\nATOM 1803 C ASP A 220 19.737 -26.017 -12.281 1.00 19.94 C\nATOM 1804 O ASP A 220 20.949 -25.957 -12.499 1.00 19.55 O\nATOM 1805 CB ASP A 220 19.516 -27.519 -14.248 1.00 19.43 C\nATOM 1806 CG ASP A 220 18.777 -28.524 -15.119 1.00 18.85 C\nATOM 1807 OD1 ASP A 220 17.720 -29.064 -14.798 1.00 18.35 O\nATOM 1808 OD2 ASP A 220 19.244 -28.743 -16.223 1.00 21.51 O\nATOM 1809 N GLY A 221 19.152 -25.223 -11.366 1.00 20.46 N\nATOM 1810 CA GLY A 221 19.908 -24.320 -10.509 1.00 20.95 C\nATOM 1811 C GLY A 221 20.385 -23.056 -11.179 1.00 22.27 C\nATOM 1812 O GLY A 221 21.251 -22.360 -10.660 1.00 22.63 O\nATOM 1813 N GLU A 222 19.831 -22.717 -12.324 1.00 25.15 N\nATOM 1814 CA GLU A 222 20.218 -21.477 -12.971 1.00 29.51 C\nATOM 1815 C GLU A 222 19.016 -20.569 -13.169 1.00 30.03 C\nATOM 1816 O GLU A 222 17.843 -20.978 -13.128 1.00 28.83 O\nATOM 1817 CB GLU A 222 20.918 -21.745 -14.356 1.00 32.27 C\nATOM 1818 CG GLU A 222 22.444 -22.066 -14.336 1.00 35.62 C\nATOM 1819 CD GLU A 222 23.442 -21.000 -13.841 1.00 39.36 C\nATOM 1820 OE1 GLU A 222 23.086 -19.969 -13.238 1.00 43.35 O\nATOM 1821 OE2 GLU A 222 24.648 -21.189 -14.013 1.00 41.54 O\nATOM 1822 N ASP A 223 19.427 -19.309 -13.336 1.00 32.46 N\nATOM 1823 CA ASP A 223 18.570 -18.142 -13.525 1.00 33.45 C\nATOM 1824 C ASP A 223 17.430 -18.360 -14.502 1.00 31.88 C\nATOM 1825 O ASP A 223 17.611 -18.967 -15.567 1.00 33.81 O\nATOM 1826 CB ASP A 223 19.422 -16.957 -14.019 1.00 37.34 C\nATOM 1827 CG ASP A 223 18.619 -15.671 -14.256 1.00 40.80 C\nATOM 1828 OD1 ASP A 223 18.218 -15.045 -13.276 1.00 41.88 O\nATOM 1829 OD2 ASP A 223 18.354 -15.325 -15.414 1.00 43.96 O\nATOM 1830 N GLN A 224 16.232 -17.957 -14.117 1.00 28.34 N\nATOM 1831 CA GLN A 224 15.109 -18.057 -15.018 1.00 25.77 C\nATOM 1832 C GLN A 224 14.361 -16.739 -15.006 1.00 25.37 C\nATOM 1833 O GLN A 224 13.155 -16.700 -15.260 1.00 24.57 O\nATOM 1834 CB GLN A 224 14.171 -19.176 -14.589 1.00 23.51 C\nATOM 1835 CG GLN A 224 14.605 -20.577 -14.971 1.00 23.53 C\nATOM 1836 CD GLN A 224 14.758 -20.809 -16.467 1.00 21.75 C\nATOM 1837 OE1 GLN A 224 13.837 -21.179 -17.182 1.00 21.74 O\nATOM 1838 NE2 GLN A 224 15.946 -20.645 -16.995 1.00 19.51 N\nATOM 1839 N THR A 225 15.015 -15.617 -14.728 1.00 25.92 N\nATOM 1840 CA THR A 225 14.345 -14.330 -14.564 1.00 27.78 C\nATOM 1841 C THR A 225 13.529 -13.814 -15.744 1.00 27.41 C\nATOM 1842 O THR A 225 12.387 -13.371 -15.573 1.00 26.12 O\nATOM 1843 CB THR A 225 15.441 -13.351 -14.134 1.00 29.38 C\nATOM 1844 OG1 THR A 225 15.668 -13.732 -12.777 1.00 32.69 O\nATOM 1845 CG2 THR A 225 15.110 -11.862 -14.245 1.00 31.51 C\nATOM 1846 N GLN A 226 14.070 -13.953 -16.957 1.00 27.46 N\nATOM 1847 CA GLN A 226 13.356 -13.521 -18.139 1.00 27.49 C\nATOM 1848 C GLN A 226 12.192 -14.409 -18.472 1.00 25.62 C\nATOM 1849 O GLN A 226 11.249 -13.983 -19.121 1.00 26.44 O\nATOM 1850 CB GLN A 226 14.264 -13.492 -19.334 1.00 29.80 C\nATOM 1851 CG GLN A 226 15.339 -12.458 -19.140 1.00 33.75 C\nATOM 1852 CD GLN A 226 16.023 -12.136 -20.451 1.00 37.68 C\nATOM 1853 OE1 GLN A 226 17.142 -12.574 -20.723 1.00 39.54 O\nATOM 1854 NE2 GLN A 226 15.362 -11.372 -21.318 1.00 38.87 N\nATOM 1855 N ASP A 227 12.243 -15.616 -17.953 1.00 24.95 N\nATOM 1856 CA ASP A 227 11.283 -16.634 -18.288 1.00 24.90 C\nATOM 1857 C ASP A 227 10.235 -16.819 -17.186 1.00 23.42 C\nATOM 1858 O ASP A 227 9.383 -17.710 -17.276 1.00 23.76 O\nATOM 1859 CB ASP A 227 12.122 -17.909 -18.575 1.00 27.82 C\nATOM 1860 CG ASP A 227 13.465 -17.726 -19.328 1.00 30.99 C\nATOM 1861 OD1 ASP A 227 14.437 -17.227 -18.720 1.00 32.70 O\nATOM 1862 OD2 ASP A 227 13.575 -18.091 -20.513 1.00 31.84 O\nATOM 1863 N THR A 228 10.205 -15.986 -16.135 1.00 21.61 N\nATOM 1864 CA THR A 228 9.233 -16.140 -15.062 1.00 19.39 C\nATOM 1865 C THR A 228 8.195 -15.034 -15.105 1.00 18.66 C\nATOM 1866 O THR A 228 8.534 -13.870 -15.322 1.00 19.31 O\nATOM 1867 CB THR A 228 9.964 -16.128 -13.690 1.00 18.64 C\nATOM 1868 OG1 THR A 228 10.842 -17.242 -13.692 1.00 18.28 O\nATOM 1869 CG2 THR A 228 9.028 -16.234 -12.481 1.00 17.48 C\nATOM 1870 N GLU A 229 6.917 -15.365 -14.946 1.00 18.64 N\nATOM 1871 CA GLU A 229 5.878 -14.377 -14.784 1.00 18.99 C\nATOM 1872 C GLU A 229 5.780 -14.161 -13.263 1.00 19.06 C\nATOM 1873 O GLU A 229 5.581 -15.101 -12.497 1.00 17.20 O\nATOM 1874 CB GLU A 229 4.573 -14.898 -15.324 1.00 20.85 C\nATOM 1875 CG GLU A 229 3.681 -13.686 -15.455 1.00 25.26 C\nATOM 1876 CD GLU A 229 2.215 -13.888 -15.760 1.00 29.03 C\nATOM 1877 OE1 GLU A 229 1.736 -15.030 -15.900 1.00 31.68 O\nATOM 1878 OE2 GLU A 229 1.547 -12.851 -15.822 1.00 31.20 O\nATOM 1879 N LEU A 230 5.959 -12.947 -12.747 1.00 20.92 N\nATOM 1880 CA LEU A 230 5.985 -12.703 -11.310 1.00 20.74 C\nATOM 1881 C LEU A 230 5.009 -11.591 -11.062 1.00 20.78 C\nATOM 1882 O LEU A 230 5.121 -10.565 -11.731 1.00 23.47 O\nATOM 1883 CB LEU A 230 7.387 -12.292 -10.915 1.00 22.78 C\nATOM 1884 CG LEU A 230 7.743 -12.012 -9.455 1.00 24.66 C\nATOM 1885 CD1 LEU A 230 7.597 -13.230 -8.550 1.00 24.72 C\nATOM 1886 CD2 LEU A 230 9.194 -11.567 -9.457 1.00 27.01 C\nATOM 1887 N VAL A 231 4.020 -11.732 -10.195 1.00 18.98 N\nATOM 1888 CA VAL A 231 3.112 -10.624 -9.963 1.00 17.76 C\nATOM 1889 C VAL A 231 3.589 -9.711 -8.834 1.00 17.44 C\nATOM 1890 O VAL A 231 4.469 -10.030 -8.018 1.00 16.15 O\nATOM 1891 CB VAL A 231 1.654 -11.064 -9.608 1.00 17.85 C\nATOM 1892 CG1 VAL A 231 1.052 -11.610 -10.868 1.00 17.42 C\nATOM 1893 CG2 VAL A 231 1.596 -12.039 -8.438 1.00 15.64 C\nATOM 1894 N GLU A 232 2.982 -8.524 -8.787 1.00 16.48 N\nATOM 1895 CA GLU A 232 3.309 -7.562 -7.769 1.00 18.76 C\nATOM 1896 C GLU A 232 2.780 -8.080 -6.436 1.00 16.08 C\nATOM 1897 O GLU A 232 1.705 -8.677 -6.411 1.00 16.32 O\nATOM 1898 CB GLU A 232 2.673 -6.269 -8.205 1.00 21.67 C\nATOM 1899 CG GLU A 232 3.220 -5.040 -7.509 1.00 26.94 C\nATOM 1900 CD GLU A 232 2.787 -3.776 -8.222 1.00 31.23 C\nATOM 1901 OE1 GLU A 232 1.724 -3.234 -7.923 1.00 30.73 O\nATOM 1902 OE2 GLU A 232 3.518 -3.331 -9.113 1.00 34.45 O\nATOM 1903 N THR A 233 3.551 -7.934 -5.360 1.00 16.48 N\nATOM 1904 CA THR A 233 3.108 -8.383 -4.033 1.00 16.20 C\nATOM 1905 C THR A 233 1.816 -7.608 -3.753 1.00 15.92 C\nATOM 1906 O THR A 233 1.772 -6.381 -3.947 1.00 15.73 O\nATOM 1907 CB THR A 233 4.193 -8.053 -2.954 1.00 16.41 C\nATOM 1908 OG1 THR A 233 5.406 -8.744 -3.349 1.00 15.44 O\nATOM 1909 CG2 THR A 233 3.721 -8.408 -1.523 1.00 13.13 C\nATOM 1910 N ARG A 234 0.768 -8.314 -3.355 1.00 14.74 N\nATOM 1911 CA ARG A 234 -0.534 -7.724 -3.201 1.00 14.84 C\nATOM 1912 C ARG A 234 -1.056 -7.958 -1.787 1.00 15.73 C\nATOM 1913 O ARG A 234 -0.668 -8.944 -1.144 1.00 15.58 O\nATOM 1914 CB ARG A 234 -1.446 -8.347 -4.243 1.00 14.59 C\nATOM 1915 CG ARG A 234 -1.730 -9.827 -3.997 1.00 12.76 C\nATOM 1916 CD ARG A 234 -2.089 -10.534 -5.289 1.00 15.08 C\nATOM 1917 NE ARG A 234 -2.693 -11.839 -5.053 1.00 13.31 N\nATOM 1918 CZ ARG A 234 -3.119 -12.648 -6.030 1.00 14.55 C\nATOM 1919 NH1 ARG A 234 -3.012 -12.313 -7.326 1.00 12.83 N\nATOM 1920 NH2 ARG A 234 -3.743 -13.782 -5.681 1.00 13.57 N\nATOM 1921 N PRO A 235 -1.876 -7.070 -1.210 1.00 15.80 N\nATOM 1922 CA PRO A 235 -2.486 -7.268 0.097 1.00 14.69 C\nATOM 1923 C PRO A 235 -3.630 -8.266 0.081 1.00 13.54 C\nATOM 1924 O PRO A 235 -4.549 -8.200 -0.725 1.00 12.30 O\nATOM 1925 CB PRO A 235 -2.912 -5.881 0.507 1.00 14.27 C\nATOM 1926 CG PRO A 235 -3.304 -5.248 -0.817 1.00 14.59 C\nATOM 1927 CD PRO A 235 -2.199 -5.742 -1.742 1.00 15.13 C\nATOM 1928 N ALA A 236 -3.653 -9.208 1.005 1.00 13.73 N\nATOM 1929 CA ALA A 236 -4.790 -10.110 1.085 1.00 13.96 C\nATOM 1930 C ALA A 236 -6.004 -9.393 1.694 1.00 15.27 C\nATOM 1931 O ALA A 236 -7.164 -9.803 1.535 1.00 16.49 O\nATOM 1932 CB ALA A 236 -4.414 -11.297 1.938 1.00 14.56 C\nATOM 1933 N GLY A 237 -5.796 -8.303 2.440 1.00 14.81 N\nATOM 1934 CA GLY A 237 -6.880 -7.542 3.036 1.00 14.03 C\nATOM 1935 C GLY A 237 -6.965 -7.726 4.546 1.00 15.14 C\nATOM 1936 O GLY A 237 -7.677 -6.998 5.249 1.00 16.45 O\nATOM 1937 N ASP A 238 -6.253 -8.699 5.088 1.00 15.23 N\nATOM 1938 CA ASP A 238 -6.252 -9.027 6.507 1.00 15.44 C\nATOM 1939 C ASP A 238 -4.941 -8.667 7.192 1.00 15.21 C\nATOM 1940 O ASP A 238 -4.601 -9.139 8.275 1.00 16.57 O\nATOM 1941 CB ASP A 238 -6.508 -10.508 6.610 1.00 15.49 C\nATOM 1942 CG ASP A 238 -5.404 -11.361 5.975 1.00 14.85 C\nATOM 1943 OD1 ASP A 238 -4.482 -10.840 5.352 1.00 13.13 O\nATOM 1944 OD2 ASP A 238 -5.470 -12.576 6.076 1.00 15.72 O\nATOM 1945 N GLY A 239 -4.126 -7.873 6.517 1.00 14.43 N\nATOM 1946 CA GLY A 239 -2.838 -7.470 7.031 1.00 15.67 C\nATOM 1947 C GLY A 239 -1.698 -8.357 6.552 1.00 15.79 C\nATOM 1948 O GLY A 239 -0.560 -8.065 6.935 1.00 16.51 O\nATOM 1949 N THR A 240 -1.922 -9.457 5.824 1.00 15.72 N\nATOM 1950 CA THR A 240 -0.828 -10.227 5.242 1.00 13.57 C\nATOM 1951 C THR A 240 -0.808 -9.964 3.715 1.00 14.40 C\nATOM 1952 O THR A 240 -1.677 -9.266 3.144 1.00 13.55 O\nATOM 1953 CB THR A 240 -0.999 -11.769 5.558 1.00 12.59 C\nATOM 1954 OG1 THR A 240 -2.147 -12.308 4.885 1.00 10.98 O\nATOM 1955 CG2 THR A 240 -1.172 -11.992 7.051 1.00 12.41 C\nATOM 1956 N PHE A 241 0.222 -10.482 3.045 1.00 12.94 N\nATOM 1957 CA PHE A 241 0.449 -10.276 1.633 1.00 12.57 C\nATOM 1958 C PHE A 241 0.499 -11.619 0.893 1.00 12.99 C\nATOM 1959 O PHE A 241 0.517 -12.701 1.512 1.00 9.86 O\nATOM 1960 CB PHE A 241 1.753 -9.505 1.468 1.00 11.95 C\nATOM 1961 CG PHE A 241 1.642 -8.089 1.995 1.00 12.92 C\nATOM 1962 CD1 PHE A 241 1.146 -7.097 1.160 1.00 12.27 C\nATOM 1963 CD2 PHE A 241 1.969 -7.806 3.330 1.00 13.51 C\nATOM 1964 CE1 PHE A 241 0.959 -5.810 1.654 1.00 13.04 C\nATOM 1965 CE2 PHE A 241 1.778 -6.507 3.825 1.00 16.36 C\nATOM 1966 CZ PHE A 241 1.269 -5.506 2.982 1.00 15.31 C\nATOM 1967 N GLN A 242 0.420 -11.543 -0.454 1.00 12.59 N\nATOM 1968 CA GLN A 242 0.418 -12.706 -1.330 1.00 12.98 C\nATOM 1969 C GLN A 242 1.313 -12.385 -2.512 1.00 13.70 C\nATOM 1970 O GLN A 242 1.513 -11.195 -2.833 1.00 13.62 O\nATOM 1971 CB GLN A 242 -0.930 -13.006 -1.926 1.00 12.11 C\nATOM 1972 CG GLN A 242 -2.065 -13.031 -0.938 1.00 13.07 C\nATOM 1973 CD GLN A 242 -3.412 -13.290 -1.565 1.00 13.65 C\nATOM 1974 OE1 GLN A 242 -3.612 -13.262 -2.785 1.00 14.32 O\nATOM 1975 NE2 GLN A 242 -4.382 -13.566 -0.718 1.00 14.77 N\nATOM 1976 N LYS A 243 1.872 -13.411 -3.148 1.00 12.98 N\nATOM 1977 CA LYS A 243 2.659 -13.223 -4.355 1.00 12.50 C\nATOM 1978 C LYS A 243 2.752 -14.587 -5.057 1.00 14.07 C\nATOM 1979 O LYS A 243 2.681 -15.640 -4.397 1.00 14.34 O\nATOM 1980 CB LYS A 243 4.083 -12.735 -4.014 1.00 11.98 C\nATOM 1981 CG LYS A 243 4.802 -12.009 -5.164 1.00 12.33 C\nATOM 1982 CD LYS A 243 6.249 -11.738 -4.818 1.00 9.71 C\nATOM 1983 CE LYS A 243 6.924 -10.845 -5.848 1.00 11.12 C\nATOM 1984 NZ LYS A 243 6.215 -9.589 -6.002 1.00 11.31 N\nATOM 1985 N TRP A 244 2.874 -14.625 -6.386 1.00 13.98 N\nATOM 1986 CA TRP A 244 3.145 -15.865 -7.085 1.00 13.90 C\nATOM 1987 C TRP A 244 4.125 -15.598 -8.210 1.00 14.48 C\nATOM 1988 O TRP A 244 4.308 -14.438 -8.620 1.00 13.90 O\nATOM 1989 CB TRP A 244 1.867 -16.528 -7.662 1.00 13.66 C\nATOM 1990 CG TRP A 244 0.941 -15.804 -8.630 1.00 14.82 C\nATOM 1991 CD1 TRP A 244 -0.272 -15.318 -8.208 1.00 15.71 C\nATOM 1992 CD2 TRP A 244 1.129 -15.651 -9.985 1.00 16.64 C\nATOM 1993 NE1 TRP A 244 -0.873 -14.886 -9.291 1.00 15.33 N\nATOM 1994 CE2 TRP A 244 -0.084 -15.056 -10.359 1.00 17.28 C\nATOM 1995 CE3 TRP A 244 2.111 -15.923 -10.949 1.00 18.23 C\nATOM 1996 CZ2 TRP A 244 -0.335 -14.724 -11.692 1.00 17.65 C\nATOM 1997 CZ3 TRP A 244 1.863 -15.589 -12.284 1.00 18.42 C\nATOM 1998 CH2 TRP A 244 0.645 -14.997 -12.640 1.00 17.94 C\nATOM 1999 N ALA A 245 4.777 -16.693 -8.633 1.00 14.03 N\nATOM 2000 CA ALA A 245 5.755 -16.727 -9.704 1.00 13.32 C\nATOM 2001 C ALA A 245 5.436 -17.934 -10.575 1.00 13.80 C\nATOM 2002 O ALA A 245 5.255 -19.021 -10.012 1.00 13.08 O\nATOM 2003 CB ALA A 245 7.146 -16.909 -9.170 1.00 10.36 C\nATOM 2004 N ALA A 246 5.356 -17.830 -11.914 1.00 14.18 N\nATOM 2005 CA ALA A 246 5.001 -18.948 -12.775 1.00 15.16 C\nATOM 2006 C ALA A 246 5.972 -19.164 -13.922 1.00 15.53 C\nATOM 2007 O ALA A 246 6.529 -18.197 -14.440 1.00 16.16 O\nATOM 2008 CB ALA A 246 3.623 -18.740 -13.387 1.00 17.03 C\nATOM 2009 N VAL A 247 6.249 -20.406 -14.296 1.00 17.59 N\nATOM 2010 CA VAL A 247 7.084 -20.744 -15.453 1.00 18.35 C\nATOM 2011 C VAL A 247 6.315 -21.735 -16.334 1.00 19.25 C\nATOM 2012 O VAL A 247 5.471 -22.498 -15.835 1.00 19.19 O\nATOM 2013 CB VAL A 247 8.445 -21.431 -15.104 1.00 17.34 C\nATOM 2014 CG1 VAL A 247 9.378 -20.362 -14.610 1.00 19.27 C\nATOM 2015 CG2 VAL A 247 8.298 -22.554 -14.066 1.00 16.78 C\nATOM 2016 N VAL A 248 6.531 -21.734 -17.653 1.00 21.09 N\nATOM 2017 CA VAL A 248 5.873 -22.708 -18.512 1.00 22.70 C\nATOM 2018 C VAL A 248 6.957 -23.744 -18.747 1.00 23.06 C\nATOM 2019 O VAL A 248 8.095 -23.458 -19.121 1.00 25.13 O\nATOM 2020 CB VAL A 248 5.406 -22.089 -19.841 1.00 24.08 C\nATOM 2021 CG1 VAL A 248 4.736 -23.151 -20.702 1.00 23.36 C\nATOM 2022 CG2 VAL A 248 4.357 -21.012 -19.564 1.00 24.05 C\nATOM 2023 N VAL A 249 6.613 -24.945 -18.334 1.00 22.78 N\nATOM 2024 CA VAL A 249 7.478 -26.104 -18.330 1.00 22.64 C\nATOM 2025 C VAL A 249 7.140 -26.998 -19.525 1.00 23.37 C\nATOM 2026 O VAL A 249 5.959 -27.272 -19.779 1.00 23.18 O\nATOM 2027 CB VAL A 249 7.244 -26.773 -16.947 1.00 22.34 C\nATOM 2028 CG1 VAL A 249 7.909 -28.135 -16.790 1.00 20.16 C\nATOM 2029 CG2 VAL A 249 7.841 -25.810 -15.916 1.00 20.63 C\nATOM 2030 N PRO A 250 8.149 -27.439 -20.297 1.00 24.67 N\nATOM 2031 CA PRO A 250 8.006 -28.485 -21.322 1.00 26.17 C\nATOM 2032 C PRO A 250 7.663 -29.805 -20.652 1.00 27.16 C\nATOM 2033 O PRO A 250 8.272 -30.165 -19.642 1.00 26.59 O\nATOM 2034 CB PRO A 250 9.342 -28.509 -22.044 1.00 24.42 C\nATOM 2035 CG PRO A 250 9.870 -27.111 -21.809 1.00 24.49 C\nATOM 2036 CD PRO A 250 9.504 -26.883 -20.338 1.00 23.29 C\nATOM 2037 N SER A 251 6.677 -30.505 -21.207 1.00 30.37 N\nATOM 2038 CA SER A 251 6.156 -31.759 -20.666 1.00 32.49 C\nATOM 2039 C SER A 251 7.263 -32.773 -20.366 1.00 32.23 C\nATOM 2040 O SER A 251 8.160 -33.001 -21.194 1.00 32.31 O\nATOM 2041 CB SER A 251 5.140 -32.325 -21.677 1.00 34.03 C\nATOM 2042 OG SER A 251 5.539 -32.116 -23.037 1.00 34.95 O\nATOM 2043 N GLY A 252 7.232 -33.333 -19.157 1.00 30.76 N\nATOM 2044 CA GLY A 252 8.285 -34.247 -18.794 1.00 28.01 C\nATOM 2045 C GLY A 252 9.456 -33.490 -18.185 1.00 27.07 C\nATOM 2046 O GLY A 252 10.454 -34.135 -17.830 1.00 28.24 O\nATOM 2047 N GLN A 253 9.417 -32.154 -18.012 1.00 23.39 N\nATOM 2048 CA GLN A 253 10.536 -31.471 -17.405 1.00 21.07 C\nATOM 2049 C GLN A 253 10.267 -30.851 -16.040 1.00 19.78 C\nATOM 2050 O GLN A 253 11.117 -30.097 -15.547 1.00 19.22 O\nATOM 2051 CB GLN A 253 11.049 -30.383 -18.336 1.00 21.37 C\nATOM 2052 CG GLN A 253 11.813 -30.904 -19.549 1.00 20.20 C\nATOM 2053 CD GLN A 253 12.439 -29.800 -20.376 1.00 20.21 C\nATOM 2054 OE1 GLN A 253 12.716 -29.990 -21.562 1.00 22.94 O\nATOM 2055 NE2 GLN A 253 12.777 -28.619 -19.872 1.00 17.51 N\nATOM 2056 N GLU A 254 9.164 -31.193 -15.369 1.00 20.24 N\nATOM 2057 CA GLU A 254 8.804 -30.672 -14.038 1.00 20.19 C\nATOM 2058 C GLU A 254 9.892 -30.862 -13.000 1.00 21.20 C\nATOM 2059 O GLU A 254 10.186 -29.970 -12.206 1.00 22.18 O\nATOM 2060 CB GLU A 254 7.566 -31.341 -13.484 1.00 19.92 C\nATOM 2061 CG GLU A 254 6.239 -31.082 -14.200 1.00 21.41 C\nATOM 2062 CD GLU A 254 6.021 -31.662 -15.605 1.00 23.03 C\nATOM 2063 OE1 GLU A 254 6.696 -32.604 -16.034 1.00 22.40 O\nATOM 2064 OE2 GLU A 254 5.130 -31.151 -16.282 1.00 22.74 O\nATOM 2065 N GLN A 255 10.573 -32.008 -13.022 1.00 21.61 N\nATOM 2066 CA GLN A 255 11.686 -32.283 -12.123 1.00 22.19 C\nATOM 2067 C GLN A 255 12.899 -31.342 -12.194 1.00 20.56 C\nATOM 2068 O GLN A 255 13.675 -31.242 -11.234 1.00 20.50 O\nATOM 2069 CB GLN A 255 12.155 -33.730 -12.356 1.00 26.55 C\nATOM 2070 CG GLN A 255 12.486 -34.141 -13.792 1.00 32.09 C\nATOM 2071 CD GLN A 255 13.616 -35.162 -13.809 1.00 36.87 C\nATOM 2072 OE1 GLN A 255 13.626 -36.153 -13.081 1.00 39.33 O\nATOM 2073 NE2 GLN A 255 14.658 -34.992 -14.603 1.00 38.67 N\nATOM 2074 N ARG A 256 13.120 -30.650 -13.324 1.00 18.07 N\nATOM 2075 CA ARG A 256 14.238 -29.708 -13.496 1.00 16.13 C\nATOM 2076 C ARG A 256 14.055 -28.364 -12.746 1.00 15.05 C\nATOM 2077 O ARG A 256 15.007 -27.623 -12.452 1.00 14.63 O\nATOM 2078 CB ARG A 256 14.423 -29.359 -14.978 1.00 13.82 C\nATOM 2079 CG ARG A 256 14.666 -30.549 -15.905 1.00 14.18 C\nATOM 2080 CD ARG A 256 14.948 -30.070 -17.322 1.00 10.05 C\nATOM 2081 NE ARG A 256 16.183 -29.323 -17.390 1.00 10.88 N\nATOM 2082 CZ ARG A 256 16.644 -28.740 -18.493 1.00 9.33 C\nATOM 2083 NH1 ARG A 256 15.970 -28.802 -19.629 1.00 12.98 N\nATOM 2084 NH2 ARG A 256 17.782 -28.100 -18.407 1.00 10.42 N\nATOM 2085 N TYR A 257 12.802 -28.023 -12.458 1.00 15.04 N\nATOM 2086 CA TYR A 257 12.486 -26.737 -11.888 1.00 15.67 C\nATOM 2087 C TYR A 257 12.347 -26.760 -10.371 1.00 16.08 C\nATOM 2088 O TYR A 257 11.861 -27.733 -9.774 1.00 15.89 O\nATOM 2089 CB TYR A 257 11.202 -26.226 -12.512 1.00 14.96 C\nATOM 2090 CG TYR A 257 11.383 -25.871 -13.980 1.00 15.75 C\nATOM 2091 CD1 TYR A 257 11.330 -26.890 -14.933 1.00 16.31 C\nATOM 2092 CD2 TYR A 257 11.561 -24.545 -14.368 1.00 16.22 C\nATOM 2093 CE1 TYR A 257 11.442 -26.598 -16.281 1.00 16.00 C\nATOM 2094 CE2 TYR A 257 11.673 -24.243 -15.729 1.00 18.18 C\nATOM 2095 CZ TYR A 257 11.605 -25.274 -16.674 1.00 18.09 C\nATOM 2096 OH TYR A 257 11.657 -25.002 -18.029 1.00 20.23 O\nATOM 2097 N THR A 258 12.855 -25.690 -9.765 1.00 15.33 N\nATOM 2098 CA THR A 258 12.701 -25.463 -8.338 1.00 15.04 C\nATOM 2099 C THR A 258 12.214 -24.050 -8.057 1.00 13.48 C\nATOM 2100 O THR A 258 12.595 -23.105 -8.748 1.00 13.14 O\nATOM 2101 CB THR A 258 14.037 -25.683 -7.543 1.00 13.33 C\nATOM 2102 OG1 THR A 258 15.084 -24.940 -8.159 1.00 13.28 O\nATOM 2103 CG2 THR A 258 14.371 -27.151 -7.448 1.00 13.24 C\nATOM 2104 N CYS A 259 11.351 -23.873 -7.071 1.00 13.99 N\nATOM 2105 CA CYS A 259 10.874 -22.556 -6.684 1.00 14.15 C\nATOM 2106 C CYS A 259 11.613 -22.203 -5.406 1.00 15.47 C\nATOM 2107 O CYS A 259 11.814 -23.083 -4.550 1.00 14.71 O\nATOM 2108 CB CYS A 259 9.385 -22.576 -6.405 1.00 14.27 C\nATOM 2109 SG CYS A 259 8.785 -20.945 -5.866 1.00 16.56 S\nATOM 2110 N HIS A 260 12.069 -20.954 -5.257 1.00 14.63 N\nATOM 2111 CA HIS A 260 12.832 -20.542 -4.097 1.00 15.13 C\nATOM 2112 C HIS A 260 12.136 -19.368 -3.433 1.00 14.89 C\nATOM 2113 O HIS A 260 11.701 -18.422 -4.096 1.00 13.74 O\nATOM 2114 CB HIS A 260 14.250 -20.155 -4.512 1.00 15.10 C\nATOM 2115 CG HIS A 260 15.044 -21.343 -5.067 1.00 17.36 C\nATOM 2116 ND1 HIS A 260 15.924 -22.157 -4.469 1.00 18.09 N\nATOM 2117 CD2 HIS A 260 14.905 -21.776 -6.363 1.00 16.48 C\nATOM 2118 CE1 HIS A 260 16.306 -23.044 -5.350 1.00 17.48 C\nATOM 2119 NE2 HIS A 260 15.685 -22.802 -6.472 1.00 17.83 N\nATOM 2120 N VAL A 261 12.002 -19.455 -2.104 1.00 15.71 N\nATOM 2121 CA VAL A 261 11.261 -18.479 -1.316 1.00 15.30 C\nATOM 2122 C VAL A 261 12.162 -17.983 -0.191 1.00 17.22 C\nATOM 2123 O VAL A 261 12.707 -18.782 0.594 1.00 16.00 O\nATOM 2124 CB VAL A 261 9.998 -19.125 -0.694 1.00 16.54 C\nATOM 2125 CG1 VAL A 261 9.108 -18.006 -0.133 1.00 13.58 C\nATOM 2126 CG2 VAL A 261 9.266 -20.003 -1.706 1.00 16.25 C\nATOM 2127 N GLN A 262 12.353 -16.666 -0.121 1.00 16.89 N\nATOM 2128 CA GLN A 262 13.117 -16.042 0.933 1.00 17.58 C\nATOM 2129 C GLN A 262 12.195 -15.042 1.611 1.00 16.58 C\nATOM 2130 O GLN A 262 11.530 -14.225 0.962 1.00 13.91 O\nATOM 2131 CB GLN A 262 14.315 -15.291 0.388 1.00 20.67 C\nATOM 2132 CG GLN A 262 15.410 -16.186 -0.115 1.00 27.08 C\nATOM 2133 CD GLN A 262 16.619 -15.395 -0.581 1.00 31.28 C\nATOM 2134 OE1 GLN A 262 17.604 -15.229 0.139 1.00 34.36 O\nATOM 2135 NE2 GLN A 262 16.610 -14.886 -1.808 1.00 33.28 N\nATOM 2136 N HIS A 263 12.144 -15.111 2.933 1.00 17.26 N\nATOM 2137 CA HIS A 263 11.316 -14.234 3.747 1.00 18.67 C\nATOM 2138 C HIS A 263 11.900 -14.240 5.168 1.00 19.72 C\nATOM 2139 O HIS A 263 12.232 -15.334 5.627 1.00 18.17 O\nATOM 2140 CB HIS A 263 9.857 -14.748 3.754 1.00 16.16 C\nATOM 2141 CG HIS A 263 8.876 -13.741 4.351 1.00 17.24 C\nATOM 2142 ND1 HIS A 263 8.357 -12.634 3.815 1.00 16.40 N\nATOM 2143 CD2 HIS A 263 8.357 -13.861 5.626 1.00 16.55 C\nATOM 2144 CE1 HIS A 263 7.561 -12.102 4.707 1.00 16.22 C\nATOM 2145 NE2 HIS A 263 7.561 -12.845 5.794 1.00 17.69 N\nATOM 2146 N GLU A 264 11.967 -13.115 5.917 1.00 22.25 N\nATOM 2147 CA GLU A 264 12.585 -13.141 7.255 1.00 24.03 C\nATOM 2148 C GLU A 264 11.831 -14.004 8.247 1.00 22.74 C\nATOM 2149 O GLU A 264 12.380 -14.431 9.248 1.00 23.17 O\nATOM 2150 CB GLU A 264 12.747 -11.703 7.838 1.00 26.96 C\nATOM 2151 CG GLU A 264 11.709 -10.960 8.673 1.00 31.15 C\nATOM 2152 CD GLU A 264 12.266 -9.753 9.449 1.00 33.44 C\nATOM 2153 OE1 GLU A 264 13.255 -9.860 10.176 1.00 35.64 O\nATOM 2154 OE2 GLU A 264 11.703 -8.667 9.352 1.00 36.07 O\nATOM 2155 N GLY A 265 10.570 -14.312 7.940 1.00 22.02 N\nATOM 2156 CA GLY A 265 9.791 -15.280 8.710 1.00 22.63 C\nATOM 2157 C GLY A 265 10.186 -16.742 8.501 1.00 23.33 C\nATOM 2158 O GLY A 265 9.614 -17.626 9.155 1.00 23.12 O\nATOM 2159 N LEU A 266 11.115 -17.080 7.595 1.00 23.25 N\nATOM 2160 CA LEU A 266 11.483 -18.457 7.345 1.00 22.59 C\nATOM 2161 C LEU A 266 12.796 -18.724 8.065 1.00 22.90 C\nATOM 2162 O LEU A 266 13.719 -17.901 7.967 1.00 23.93 O\nATOM 2163 CB LEU A 266 11.641 -18.701 5.829 1.00 21.40 C\nATOM 2164 CG LEU A 266 10.387 -18.767 4.922 1.00 20.71 C\nATOM 2165 CD1 LEU A 266 10.826 -19.004 3.495 1.00 19.59 C\nATOM 2166 CD2 LEU A 266 9.469 -19.902 5.318 1.00 19.94 C\nATOM 2167 N PRO A 267 12.895 -19.843 8.848 1.00 21.96 N\nATOM 2168 CA PRO A 267 14.105 -20.257 9.568 1.00 21.40 C\nATOM 2169 C PRO A 267 15.232 -20.517 8.594 1.00 19.94 C\nATOM 2170 O PRO A 267 16.381 -20.320 8.960 1.00 18.64 O\nATOM 2171 CB PRO A 267 13.704 -21.480 10.380 1.00 19.97 C\nATOM 2172 CG PRO A 267 12.562 -22.077 9.596 1.00 22.48 C\nATOM 2173 CD PRO A 267 11.834 -20.847 9.043 1.00 21.99 C\nATOM 2174 N LYS A 268 14.886 -20.991 7.398 1.00 20.31 N\nATOM 2175 CA LYS A 268 15.799 -21.034 6.275 1.00 21.38 C\nATOM 2176 C LYS A 268 14.977 -20.938 4.995 1.00 20.43 C\nATOM 2177 O LYS A 268 13.780 -21.236 5.022 1.00 19.01 O\nATOM 2178 CB LYS A 268 16.639 -22.317 6.272 1.00 23.01 C\nATOM 2179 CG LYS A 268 15.965 -23.627 6.261 1.00 26.05 C\nATOM 2180 CD LYS A 268 17.000 -24.606 6.776 1.00 28.39 C\nATOM 2181 CE LYS A 268 16.111 -25.787 7.024 1.00 33.03 C\nATOM 2182 NZ LYS A 268 16.824 -26.938 7.496 1.00 37.09 N\nATOM 2183 N PRO A 269 15.550 -20.487 3.879 1.00 21.63 N\nATOM 2184 CA PRO A 269 14.834 -20.320 2.608 1.00 21.50 C\nATOM 2185 C PRO A 269 14.332 -21.655 2.077 1.00 21.94 C\nATOM 2186 O PRO A 269 14.983 -22.699 2.273 1.00 22.71 O\nATOM 2187 CB PRO A 269 15.835 -19.695 1.686 1.00 22.42 C\nATOM 2188 CG PRO A 269 16.951 -19.164 2.575 1.00 23.76 C\nATOM 2189 CD PRO A 269 16.974 -20.174 3.715 1.00 21.40 C\nATOM 2190 N LEU A 270 13.193 -21.628 1.391 1.00 21.06 N\nATOM 2191 CA LEU A 270 12.590 -22.833 0.837 1.00 19.94 C\nATOM 2192 C LEU A 270 13.002 -23.082 -0.603 1.00 19.91 C\nATOM 2193 O LEU A 270 13.185 -22.124 -1.361 1.00 19.70 O\nATOM 2194 CB LEU A 270 11.107 -22.727 0.852 1.00 19.91 C\nATOM 2195 CG LEU A 270 10.402 -22.626 2.177 1.00 22.62 C\nATOM 2196 CD1 LEU A 270 8.972 -22.198 1.936 1.00 21.93 C\nATOM 2197 CD2 LEU A 270 10.441 -23.972 2.893 1.00 22.93 C\nATOM 2198 N THR A 271 13.157 -24.358 -0.959 1.00 19.79 N\nATOM 2199 CA THR A 271 13.414 -24.832 -2.318 1.00 20.13 C\nATOM 2200 C THR A 271 12.333 -25.879 -2.499 1.00 19.38 C\nATOM 2201 O THR A 271 12.273 -26.856 -1.764 1.00 20.35 O\nATOM 2202 CB THR A 271 14.794 -25.497 -2.458 1.00 20.54 C\nATOM 2203 OG1 THR A 271 15.773 -24.486 -2.201 1.00 21.65 O\nATOM 2204 CG2 THR A 271 15.022 -26.094 -3.847 1.00 21.53 C\nATOM 2205 N LEU A 272 11.417 -25.651 -3.424 1.00 19.47 N\nATOM 2206 CA LEU A 272 10.273 -26.514 -3.654 1.00 18.77 C\nATOM 2207 C LEU A 272 10.396 -27.138 -5.043 1.00 18.39 C\nATOM 2208 O LEU A 272 10.991 -26.512 -5.926 1.00 16.64 O\nATOM 2209 CB LEU A 272 9.008 -25.665 -3.532 1.00 18.19 C\nATOM 2210 CG LEU A 272 8.790 -24.753 -2.319 1.00 17.95 C\nATOM 2211 CD1 LEU A 272 7.379 -24.249 -2.348 1.00 17.58 C\nATOM 2212 CD2 LEU A 272 9.000 -25.514 -1.016 1.00 19.38 C\nATOM 2213 N ARG A 273 9.835 -28.324 -5.267 1.00 18.92 N\nATOM 2214 CA ARG A 273 9.980 -29.073 -6.517 1.00 20.22 C\nATOM 2215 C ARG A 273 8.668 -29.780 -6.757 1.00 20.29 C\nATOM 2216 O ARG A 273 7.979 -30.153 -5.811 1.00 21.26 O\nATOM 2217 CB ARG A 273 11.087 -30.111 -6.407 1.00 20.03 C\nATOM 2218 CG ARG A 273 11.594 -30.591 -7.766 1.00 22.79 C\nATOM 2219 CD ARG A 273 12.759 -31.581 -7.639 1.00 22.20 C\nATOM 2220 NE ARG A 273 13.952 -31.047 -6.980 1.00 21.79 N\nATOM 2221 CZ ARG A 273 14.987 -30.529 -7.671 1.00 23.14 C\nATOM 2222 NH1 ARG A 273 14.990 -30.457 -9.023 1.00 25.28 N\nATOM 2223 NH2 ARG A 273 16.069 -30.118 -6.997 1.00 23.78 N\nATOM 2224 N TRP A 274 8.202 -29.872 -7.998 1.00 21.62 N\nATOM 2225 CA TRP A 274 6.958 -30.578 -8.299 1.00 21.72 C\nATOM 2226 C TRP A 274 7.400 -32.037 -8.419 1.00 22.50 C\nATOM 2227 O TRP A 274 8.254 -32.317 -9.266 1.00 22.86 O\nATOM 2228 CB TRP A 274 6.355 -30.061 -9.635 1.00 19.71 C\nATOM 2229 CG TRP A 274 5.043 -30.760 -9.998 1.00 18.71 C\nATOM 2230 CD1 TRP A 274 5.041 -31.884 -10.783 1.00 17.30 C\nATOM 2231 CD2 TRP A 274 3.784 -30.413 -9.560 1.00 18.59 C\nATOM 2232 NE1 TRP A 274 3.791 -32.264 -10.838 1.00 19.19 N\nATOM 2233 CE2 TRP A 274 3.004 -31.431 -10.134 1.00 18.98 C\nATOM 2234 CE3 TRP A 274 3.176 -29.419 -8.780 1.00 17.47 C\nATOM 2235 CZ2 TRP A 274 1.623 -31.478 -9.936 1.00 17.42 C\nATOM 2236 CZ3 TRP A 274 1.796 -29.466 -8.584 1.00 17.72 C\nATOM 2237 CH2 TRP A 274 1.025 -30.488 -9.150 1.00 17.89 C\nATOM 2238 N GLU A 275 6.876 -32.926 -7.567 1.00 23.89 N\nATOM 2239 CA GLU A 275 7.219 -34.350 -7.608 1.00 26.27 C\nATOM 2240 C GLU A 275 6.234 -35.157 -6.737 1.00 26.78 C\nATOM 2241 O GLU A 275 6.362 -36.373 -6.604 1.00 26.48 O\nATOM 2242 CB GLU A 275 8.671 -34.547 -7.108 1.00 26.27 C\nATOM 2243 CG GLU A 275 8.880 -34.071 -5.669 1.00 28.30 C\nATOM 2244 CD GLU A 275 10.307 -33.999 -5.166 1.00 29.65 C\nATOM 2245 OE1 GLU A 275 11.246 -34.412 -5.856 1.00 30.94 O\nATOM 2246 OE2 GLU A 275 10.474 -33.498 -4.051 1.00 31.82 O\nATOM 2247 OXT GLU A 275 5.326 -34.570 -6.137 1.00 27.61 O\nEND\n" } ], "options": [ { "label": "A", "value": "0.243", "unit": "" }, { "label": "B", "value": "0.500", "unit": "" }, { "label": "C", "value": "0.631", "unit": "" }, { "label": "D", "value": "0.757", "unit": "" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1HHK-DS-5-168", "family": "disulfide_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 8 residues involved, from chain A of PDB entry 1HHK (MHC class I HLA-A*0201 with peptide, heavy chain, X-ray), copied unchanged (angstrom). To engineer a new disulfide bond, both residues of one pair will be mutated to cysteine. Use these screening windows: Cα–Cα distance between 4.4 and 6.8 Å and Cβ–Cβ distance between 3.45 and 4.50 Å (both inclusive). Exactly one of the four candidate pairs meets both windows. Which pair should you mutate?", "scope": "ATOM 片段逐行照抄；筛选窗口为题干给出的几何标准；不评估二面角与稳定性。", "inputs": [ { "name": "1HHK-168-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 11 N HIS A 3 13.160 -0.449 11.106 1.00 17.48 N\nATOM 12 CA HIS A 3 11.749 -0.075 11.163 1.00 14.93 C\nATOM 13 C HIS A 3 11.567 1.284 10.532 1.00 14.51 C\nATOM 14 O HIS A 3 12.557 2.027 10.464 1.00 12.59 O\nATOM 15 CB HIS A 3 11.255 0.004 12.583 1.00 12.05 C\nATOM 16 CG HIS A 3 11.079 -1.397 13.094 1.00 11.09 C\nATOM 17 ND1 HIS A 3 10.092 -2.193 12.755 1.00 11.80 N\nATOM 18 CD2 HIS A 3 11.892 -2.086 13.945 1.00 11.96 C\nATOM 19 CE1 HIS A 3 10.227 -3.339 13.346 1.00 11.65 C\nATOM 20 NE2 HIS A 3 11.328 -3.268 14.072 1.00 11.77 N\nATOM 27 N MET A 5 8.674 4.786 9.888 1.00 14.72 N\nATOM 28 CA MET A 5 7.407 5.433 10.171 1.00 14.98 C\nATOM 29 C MET A 5 7.148 6.341 8.974 1.00 14.62 C\nATOM 30 O MET A 5 8.115 6.993 8.568 1.00 16.09 O\nATOM 31 CB MET A 5 7.523 6.264 11.410 1.00 15.39 C\nATOM 32 CG MET A 5 6.184 6.158 12.035 1.00 18.11 C\nATOM 33 SD MET A 5 5.641 7.523 13.079 1.00 19.96 S\nATOM 34 CE MET A 5 4.643 7.648 11.632 1.00 19.73 C\nATOM 205 N TYR A 27 1.824 5.022 8.369 1.00 12.08 N\nATOM 206 CA TYR A 27 2.258 3.632 8.409 1.00 12.15 C\nATOM 207 C TYR A 27 3.471 3.447 9.313 1.00 10.89 C\nATOM 208 O TYR A 27 4.290 4.357 9.469 1.00 10.67 O\nATOM 209 CB TYR A 27 2.677 3.102 7.022 1.00 12.09 C\nATOM 210 CG TYR A 27 1.578 2.761 6.023 1.00 13.66 C\nATOM 211 CD1 TYR A 27 0.915 3.790 5.336 1.00 13.38 C\nATOM 212 CD2 TYR A 27 1.271 1.422 5.760 1.00 12.17 C\nATOM 213 CE1 TYR A 27 -0.045 3.487 4.383 1.00 15.05 C\nATOM 214 CE2 TYR A 27 0.303 1.114 4.806 1.00 15.31 C\nATOM 215 CZ TYR A 27 -0.346 2.151 4.117 1.00 16.68 C\nATOM 216 OH TYR A 27 -1.255 1.865 3.103 1.00 18.74 O\nATOM 240 N THR A 31 2.340 -1.648 8.077 1.00 15.31 N\nATOM 241 CA THR A 31 1.042 -1.589 8.731 1.00 15.03 C\nATOM 242 C THR A 31 0.538 -0.150 8.809 1.00 13.90 C\nATOM 243 O THR A 31 1.210 0.722 9.363 1.00 14.62 O\nATOM 244 CB THR A 31 1.179 -2.224 10.156 1.00 15.36 C\nATOM 245 OG1 THR A 31 1.598 -3.582 9.963 1.00 16.52 O\nATOM 246 CG2 THR A 31 -0.108 -2.168 10.963 1.00 13.39 C\nATOM 853 N TRP A 107 17.709 0.359 16.553 1.00 20.10 N\nATOM 854 CA TRP A 107 16.608 1.298 16.700 1.00 18.70 C\nATOM 855 C TRP A 107 17.083 2.746 16.847 1.00 18.18 C\nATOM 856 O TRP A 107 16.376 3.622 17.377 1.00 19.44 O\nATOM 857 CB TRP A 107 15.742 0.919 17.904 1.00 19.96 C\nATOM 858 CG TRP A 107 14.824 -0.300 17.831 1.00 21.00 C\nATOM 859 CD1 TRP A 107 14.952 -1.301 16.909 1.00 22.16 C\nATOM 860 CD2 TRP A 107 13.727 -0.489 18.647 1.00 22.71 C\nATOM 861 NE1 TRP A 107 13.938 -2.111 17.131 1.00 21.99 N\nATOM 862 CE2 TRP A 107 13.178 -1.674 18.142 1.00 21.50 C\nATOM 863 CE3 TRP A 107 13.143 0.178 19.730 1.00 21.81 C\nATOM 864 CZ2 TRP A 107 12.028 -2.218 18.703 1.00 22.05 C\nATOM 865 CZ3 TRP A 107 11.988 -0.366 20.295 1.00 21.95 C\nATOM 866 CH2 TRP A 107 11.441 -1.549 19.780 1.00 22.63 C\nATOM 1366 N LEU A 168 8.162 6.428 16.801 1.00 13.70 N\nATOM 1367 CA LEU A 168 8.274 5.158 16.108 1.00 14.21 C\nATOM 1368 C LEU A 168 8.543 4.057 17.122 1.00 16.32 C\nATOM 1369 O LEU A 168 7.771 3.089 17.200 1.00 16.46 O\nATOM 1370 CB LEU A 168 9.415 5.198 15.090 1.00 12.91 C\nATOM 1371 CG LEU A 168 9.787 3.949 14.261 1.00 10.27 C\nATOM 1372 CD1 LEU A 168 8.555 3.246 13.714 1.00 11.63 C\nATOM 1373 CD2 LEU A 168 10.725 4.409 13.156 1.00 9.56 C\nATOM 1643 N ARG A 202 3.008 -22.799 -11.250 1.00 16.77 N\nATOM 1644 CA ARG A 202 2.914 -21.586 -10.444 1.00 16.43 C\nATOM 1645 C ARG A 202 3.214 -21.866 -8.962 1.00 15.56 C\nATOM 1646 O ARG A 202 2.632 -22.775 -8.360 1.00 15.22 O\nATOM 1647 CB ARG A 202 1.523 -20.992 -10.579 1.00 16.01 C\nATOM 1648 CG ARG A 202 1.336 -19.656 -9.831 1.00 15.54 C\nATOM 1649 CD ARG A 202 -0.042 -19.082 -10.168 1.00 15.50 C\nATOM 1650 NE ARG A 202 -0.008 -18.549 -11.529 1.00 14.93 N\nATOM 1651 CZ ARG A 202 -0.772 -19.013 -12.518 1.00 13.89 C\nATOM 1652 NH1 ARG A 202 -1.654 -19.997 -12.310 1.00 14.47 N\nATOM 1653 NH2 ARG A 202 -0.568 -18.524 -13.736 1.00 16.85 N\nATOM 2004 N ALA A 246 5.356 -17.830 -11.914 1.00 14.18 N\nATOM 2005 CA ALA A 246 5.001 -18.948 -12.775 1.00 15.16 C\nATOM 2006 C ALA A 246 5.972 -19.164 -13.922 1.00 15.53 C\nATOM 2007 O ALA A 246 6.529 -18.197 -14.440 1.00 16.16 O\nATOM 2008 CB ALA A 246 3.623 -18.740 -13.387 1.00 17.03 C\nEND\n" } ], "options": [ { "label": "A", "value": "Tyr27–Thr31" }, { "label": "B", "value": "Met5–Leu168" }, { "label": "C", "value": "His3–Trp107" }, { "label": "D", "value": "Arg202–Ala246" } ], "response_format": "one label: A/B/C/D" }, { "id": "EN-1HHK-FD-25-1-16", "family": "fret_design", "ability": "design", "question": "The excerpt contains the ATOM records of the 8 residues involved, from chain A of PDB entry 1HHK (MHC class I HLA-A*0201 with peptide, heavy chain, X-ray), copied unchanged (angstrom). You will attach a donor and an acceptor dye to one of the four candidate pairs; treat each dye as a point at the CA atom of its residue, with Förster radius R0 = 4.0 nm and the standard point-dipole Förster law. You want a steady-state FRET efficiency as close as possible to 0.25. Which pair should you label?", "scope": "ATOM 片段逐行照抄；点偶极、R0 为题设模型参数（取向因子含于 R0）。", "inputs": [ { "name": "1HHK-16-design-excerpt.pdb", "format": "pdb-excerpt", "unit": "angstrom", "text": "ATOM 1 N GLY A 1 14.851 -6.104 13.115 1.00 30.79 N\nATOM 2 CA GLY A 1 15.736 -5.423 12.197 1.00 28.36 C\nATOM 3 C GLY A 1 15.249 -3.991 12.170 1.00 26.32 C\nATOM 4 O GLY A 1 14.679 -3.545 13.170 1.00 26.79 O\nATOM 124 N GLY A 16 -14.811 23.969 -9.177 1.00 33.34 N\nATOM 125 CA GLY A 16 -16.254 23.984 -9.262 1.00 36.50 C\nATOM 126 C GLY A 16 -16.848 22.942 -8.324 1.00 38.30 C\nATOM 127 O GLY A 16 -17.759 23.291 -7.566 1.00 39.64 O\nATOM 1274 N ARG A 157 14.783 18.839 10.422 1.00 20.19 N\nATOM 1275 CA ARG A 157 15.852 17.995 10.914 1.00 20.21 C\nATOM 1276 C ARG A 157 15.550 17.664 12.374 1.00 19.72 C\nATOM 1277 O ARG A 157 15.501 16.503 12.774 1.00 19.93 O\nATOM 1278 CB ARG A 157 17.145 18.760 10.792 1.00 21.51 C\nATOM 1279 CG ARG A 157 18.316 17.921 11.117 1.00 24.35 C\nATOM 1280 CD ARG A 157 19.634 18.674 11.338 1.00 27.78 C\nATOM 1281 NE ARG A 157 20.503 17.564 11.599 1.00 33.67 N\nATOM 1282 CZ ARG A 157 21.621 17.287 10.935 1.00 38.01 C\nATOM 1283 NH1 ARG A 157 22.064 18.093 9.952 1.00 40.04 N\nATOM 1284 NH2 ARG A 157 22.166 16.077 11.149 1.00 39.65 N\nATOM 1285 N ALA A 158 15.218 18.706 13.138 1.00 18.67 N\nATOM 1286 CA ALA A 158 14.881 18.602 14.539 1.00 17.50 C\nATOM 1287 C ALA A 158 13.775 17.578 14.791 1.00 17.07 C\nATOM 1288 O ALA A 158 13.943 16.686 15.647 1.00 17.49 O\nATOM 1289 CB ALA A 158 14.451 19.981 15.025 1.00 17.80 C\nATOM 1517 N LYS A 186 2.917 -19.352 3.565 1.00 16.27 N\nATOM 1518 CA LYS A 186 2.369 -20.680 3.384 1.00 17.35 C\nATOM 1519 C LYS A 186 2.527 -20.876 1.877 1.00 16.85 C\nATOM 1520 O LYS A 186 1.967 -20.075 1.120 1.00 12.70 O\nATOM 1521 CB LYS A 186 0.917 -20.668 3.816 1.00 19.95 C\nATOM 1522 CG LYS A 186 0.723 -20.298 5.295 1.00 24.43 C\nATOM 1523 CD LYS A 186 -0.772 -20.120 5.498 1.00 29.18 C\nATOM 1524 CE LYS A 186 -1.141 -19.852 6.956 1.00 32.34 C\nATOM 1525 NZ LYS A 186 -2.582 -19.969 7.071 1.00 34.21 N\nATOM 1568 N HIS A 192 -0.948 -26.462 -14.551 1.00 33.26 N\nATOM 1569 CA HIS A 192 -2.077 -26.405 -15.462 1.00 36.83 C\nATOM 1570 C HIS A 192 -1.595 -26.655 -16.863 1.00 37.74 C\nATOM 1571 O HIS A 192 -0.645 -26.055 -17.369 1.00 36.25 O\nATOM 1572 CB HIS A 192 -2.799 -25.036 -15.466 1.00 39.15 C\nATOM 1573 CG HIS A 192 -4.017 -24.996 -16.413 1.00 43.55 C\nATOM 1574 ND1 HIS A 192 -4.213 -24.239 -17.504 1.00 44.66 N\nATOM 1575 CD2 HIS A 192 -5.144 -25.791 -16.282 1.00 44.96 C\nATOM 1576 CE1 HIS A 192 -5.384 -24.534 -18.022 1.00 45.04 C\nATOM 1577 NE2 HIS A 192 -5.934 -25.468 -17.282 1.00 45.79 N\nATOM 1628 N THR A 200 1.865 -24.870 -17.120 1.00 23.69 N\nATOM 1629 CA THR A 200 2.372 -23.830 -16.250 1.00 23.05 C\nATOM 1630 C THR A 200 2.541 -24.425 -14.854 1.00 21.21 C\nATOM 1631 O THR A 200 1.721 -25.237 -14.392 1.00 20.01 O\nATOM 1632 CB THR A 200 1.394 -22.642 -16.171 1.00 24.12 C\nATOM 1633 OG1 THR A 200 0.874 -22.427 -17.480 1.00 25.71 O\nATOM 1634 CG2 THR A 200 2.076 -21.366 -15.655 1.00 24.10 C\nATOM 1903 N THR A 233 3.551 -7.934 -5.360 1.00 16.48 N\nATOM 1904 CA THR A 233 3.108 -8.383 -4.033 1.00 16.20 C\nATOM 1905 C THR A 233 1.816 -7.608 -3.753 1.00 15.92 C\nATOM 1906 O THR A 233 1.772 -6.381 -3.947 1.00 15.73 O\nATOM 1907 CB THR A 233 4.193 -8.053 -2.954 1.00 16.41 C\nATOM 1908 OG1 THR A 233 5.406 -8.744 -3.349 1.00 15.44 O\nATOM 1909 CG2 THR A 233 3.721 -8.408 -1.523 1.00 13.13 C\nEND\n" } ], "options": [ { "label": "A", "value": "Arg157–His192" }, { "label": "B", "value": "Lys186–Thr233" }, { "label": "C", "value": "Ala158–Thr200" }, { "label": "D", "value": "Gly1–Gly16" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DES-VIN-WALLS", "family": "design_choice", "ability": "design", "question": "Methylene-bridged glycoluril dimers, called molecular clips, bind a guest inside a cleft between two roughly parallel dialkoxyaromatic side walls. With the planar cationic dyes used here the guest stacks between the walls and its cationic group sits at the ureidyl carbonyl portals. Two clips differing only in their walls were made: H1 with naphthalene walls and H2 with anthracene walls. Apparent 1:1 binding constants Ka were measured by direct or competitive UV/Vis or fluorescence titration in phosphate buffered saline (PBS) at room temperature, every titration in duplicate. You are assembling a clip-dye reporter pair that has to work at low micromolar concentrations, so it needs a tight 1:1 complex. The attached candidates.txt describes four candidate structures, all of them prepared and measured in Vincent et al., Chem. Eur. J. (2025). The candidate must satisfy: (affinity) the measured binding constant in PBS at room temperature is at least 5 × 10^6 M^-1. Exactly one of the four does so in the measured data, which is not shown to you. Which candidate pair should you choose?", "scope": "候选的结构描述取自论文（转述，不转载原文段落或图）；实测性质表只在审核侧，考生看不到。只依据题干给出的目标与候选结构描述，加通用科学知识作答；不需要也不允许查阅论文。", "inputs": [ { "name": "candidates.txt", "format": "text", "unit": "结构描述，无单位", "text": "H1-NMeAc: H1 + NMeAc — Clip H1: the naphthalene-walled member of the same methylene-bridged glycoluril dimer family and the comparator in this study; two linearly fused rings per wall, long axis about 0.70 nm; MMFF-minimised naphthalene surface area 161.5 A^2 per wall, 46.5 A^2 less than anthracene. Guest NMeAc: an N-methylacridinium cation, three six-membered rings fused in a line and therefore flat, with the methyl group on the central ring nitrogen.\nH1-NMeQ: H1 + NMeQ — Clip H1: the naphthalene-walled member of the same methylene-bridged glycoluril dimer family and the comparator in this study; two linearly fused rings per wall, long axis about 0.70 nm; MMFF-minimised naphthalene surface area 161.5 A^2 per wall, 46.5 A^2 less than anthracene. Guest NMeQ: an N-methylquinolinium cation, two fused six-membered rings, flat, with the methyl group on the ring nitrogen; one fused ring fewer than NMeAc.\nH2-NMeAc: H2 + NMeAc — Clip H2: two anthracene walls, three linearly fused six-membered rings per wall, long axis of the wall about 0.92 nm; MMFF-minimised anthracene surface area 208.0 A^2 per wall. Four OCH2CH2CH2SO3Na arms make it soluble in water to at least 7 mM. Guest NMeAc: an N-methylacridinium cation, three six-membered rings fused in a line and therefore flat, with the methyl group on the central ring nitrogen.\nH2-NMeQ: H2 + NMeQ — Clip H2: two anthracene walls, three linearly fused six-membered rings per wall, long axis of the wall about 0.92 nm; MMFF-minimised anthracene surface area 208.0 A^2 per wall. Four OCH2CH2CH2SO3Na arms make it soluble in water to at least 7 mM. Guest NMeQ: an N-methylquinolinium cation, two fused six-membered rings, flat, with the methyl group on the ring nitrogen; one fused ring fewer than NMeAc.\n" } ], "options": [ { "label": "A", "value": "H2-NMeAc: H2 + NMeAc" }, { "label": "B", "value": "H1-NMeAc: H1 + NMeAc" }, { "label": "C", "value": "H2-NMeQ: H2 + NMeQ" }, { "label": "D", "value": "H1-NMeQ: H1 + NMeQ" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DES-VIN-MV", "family": "design_choice", "ability": "design", "question": "Methylene-bridged glycoluril dimers, called molecular clips, bind a guest inside a cleft between two roughly parallel dialkoxyaromatic side walls. With the planar cationic dyes used here the guest stacks between the walls and its cationic group sits at the ureidyl carbonyl portals. Two clips differing only in their walls were made: H1 with naphthalene walls and H2 with anthracene walls. Apparent 1:1 binding constants Ka were measured by direct or competitive UV/Vis or fluorescence titration in phosphate buffered saline (PBS) at room temperature, every titration in duplicate. You are choosing a clip-dye pair for a titration that runs at tens of micromolar, so a moderate but reliable affinity is enough. The attached candidates.txt describes four candidate structures, all of them prepared and measured in Vincent et al., Chem. Eur. J. (2025). The candidate must satisfy: (affinity) the measured binding constant in PBS at room temperature is at least 5 × 10^4 M^-1. Exactly one of the four does so in the measured data, which is not shown to you. Which candidate pair should you choose?", "scope": "候选的结构描述取自论文（转述，不转载原文段落或图）；实测性质表只在审核侧，考生看不到。只依据题干给出的目标与候选结构描述，加通用科学知识作答；不需要也不允许查阅论文。", "inputs": [ { "name": "candidates.txt", "format": "text", "unit": "结构描述，无单位", "text": "H1-MV: H1 + MV — Clip H1: the naphthalene-walled member of the same methylene-bridged glycoluril dimer family and the comparator in this study; two linearly fused rings per wall, long axis about 0.70 nm; MMFF-minimised naphthalene surface area 161.5 A^2 per wall, 46.5 A^2 less than anthracene. Guest MV: methyl viologen, 1,1'-dimethyl-4,4'-bipyridinium. Its two six-membered rings are joined by a single bond instead of being fused, so they are not held coplanar and twist relative to each other; each ring nitrogen carries a methyl group, giving a dication.\nH1-NMeQ: H1 + NMeQ — Clip H1: the naphthalene-walled member of the same methylene-bridged glycoluril dimer family and the comparator in this study; two linearly fused rings per wall, long axis about 0.70 nm; MMFF-minimised naphthalene surface area 161.5 A^2 per wall, 46.5 A^2 less than anthracene. Guest NMeQ: an N-methylquinolinium cation, two fused six-membered rings, flat, with the methyl group on the ring nitrogen; one fused ring fewer than NMeAc.\nH2-MV: H2 + MV — Clip H2: two anthracene walls, three linearly fused six-membered rings per wall, long axis of the wall about 0.92 nm; MMFF-minimised anthracene surface area 208.0 A^2 per wall. Four OCH2CH2CH2SO3Na arms make it soluble in water to at least 7 mM. Guest MV: methyl viologen, 1,1'-dimethyl-4,4'-bipyridinium. Its two six-membered rings are joined by a single bond instead of being fused, so they are not held coplanar and twist relative to each other; each ring nitrogen carries a methyl group, giving a dication.\nH2-NMeQ: H2 + NMeQ — Clip H2: two anthracene walls, three linearly fused six-membered rings per wall, long axis of the wall about 0.92 nm; MMFF-minimised anthracene surface area 208.0 A^2 per wall. Four OCH2CH2CH2SO3Na arms make it soluble in water to at least 7 mM. Guest NMeQ: an N-methylquinolinium cation, two fused six-membered rings, flat, with the methyl group on the ring nitrogen; one fused ring fewer than NMeAc.\n" } ], "options": [ { "label": "A", "value": "H2-MV: H2 + MV" }, { "label": "B", "value": "H1-MV: H1 + MV" }, { "label": "C", "value": "H2-NMeQ: H2 + NMeQ" }, { "label": "D", "value": "H1-NMeQ: H1 + NMeQ" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DES-RAN-NITRATE", "family": "design_choice", "ability": "design", "question": "A bambus[6]uril is a macrocycle of six glycoluril units joined by six methylene bridges. One inorganic anion binds in the centre of the cavity, held by the twelve C-H...X- contacts of the glycoluril methine protons, and the substituents on the nitrogen atoms sit on the two portals. Bromide is a small spherical anion; nitrate is larger and trigonal planar. Apparent 1:1 association constants Ka were measured by isothermal titration calorimetry on tetrabutylammonium salts at 298.15 K, with standard deviations below 17 %. You need a receptor that picks nitrate out of a solution in which bromide is present at a similar concentration, so absolute affinity is not enough: the receptor has to prefer nitrate. The attached candidates.txt describes four candidate structures, all of them prepared and measured in Rando et al., Chem. Sci. (2025). The candidate must satisfy: (selectivity) the measured apparent association constant for nitrate is at least 1.5 times the one for bromide under the same conditions. Exactly one of the four does so in the measured data, which is not shown to you. Which candidate receptor system should you choose?", "scope": "候选的结构描述取自论文（转述，不转载原文段落或图）；实测性质表只在审核侧，考生看不到。只依据题干给出的目标与候选结构描述，加通用科学知识作答；不需要也不允许查阅论文。", "inputs": [ { "name": "candidates.txt", "format": "text", "unit": "结构描述，无单位", "text": "BU1-CHCl3: BU1 in chloroform — Six (S)-1-phenylethyl groups and six methyl groups on the portals, the phenylethyl groups at the R1 positions. These bulkier substituents (no CH2 spacer; the phenyl sits on a stereocentre carrying a methyl group) take up the closed arrangement over the cavity axis and twist the cavity into a screw: the two methine C-H...X- contacts of each glycoluril unit differ in length by about 0.3 A. Titrated in chloroform.\nBU1-MeCN: BU1 in acetonitrile — BU1 as described for the chloroform candidate, with the same portal substituents and the same screw-distorted cavity, but titrated in acetonitrile instead of chloroform; the macrocycle is unchanged.\nBU2-CHCl3: BU2 in chloroform — The diastereomer of BU1, the same six (S)-1-phenylethyl and six methyl groups but exchanged between the R1 and R2 positions of each glycoluril. The phenylethyl groups point away from the cavity (the open arrangement) and all twelve C-H...X- contacts come out equal in length, so the rigidified cavity is undistorted. Titrated in chloroform.\nBnBU-CHCl3: BnBU in chloroform — Twelve benzyl groups on the portals. A CH2 spacer separates each portal nitrogen from its phenyl ring, so the rings can swing clear of the cavity axis and the macrocycle stays flexible and adapts to the anion; in its chloride complex all twelve C-H...Cl- contacts are equal at 3.13 A. Titrated in chloroform.\n" } ], "options": [ { "label": "A", "value": "BU2-CHCl3: BU2 in chloroform" }, { "label": "B", "value": "BU1-MeCN: BU1 in acetonitrile" }, { "label": "C", "value": "BnBU-CHCl3: BnBU in chloroform" }, { "label": "D", "value": "BU1-CHCl3: BU1 in chloroform" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DES-RAN-BROMIDE", "family": "design_choice", "ability": "design", "question": "A bambus[6]uril is a macrocycle of six glycoluril units joined by six methylene bridges. One inorganic anion binds in the centre of the cavity, held by the twelve C-H...X- contacts of the glycoluril methine protons, and the substituents on the nitrogen atoms sit on the two portals. Bromide is a small spherical anion; nitrate is larger and trigonal planar. Apparent 1:1 association constants Ka were measured by isothermal titration calorimetry on tetrabutylammonium salts at 298.15 K, with standard deviations below 17 %. You need a receptor system that binds bromide as tightly as possible. The attached candidates.txt describes four candidate structures, all of them prepared and measured in Rando et al., Chem. Sci. (2025). The candidate must satisfy: (affinity) the measured apparent association constant for bromide is at least 1 × 10^9 M^-1. Exactly one of the four does so in the measured data, which is not shown to you. Which candidate receptor system should you choose?", "scope": "候选的结构描述取自论文（转述，不转载原文段落或图）；实测性质表只在审核侧，考生看不到。只依据题干给出的目标与候选结构描述，加通用科学知识作答；不需要也不允许查阅论文。", "inputs": [ { "name": "candidates.txt", "format": "text", "unit": "结构描述，无单位", "text": "BU1-CHCl3: BU1 in chloroform — Six (S)-1-phenylethyl groups and six methyl groups on the portals, the phenylethyl groups at the R1 positions. These bulkier substituents (no CH2 spacer; the phenyl sits on a stereocentre carrying a methyl group) take up the closed arrangement over the cavity axis and twist the cavity into a screw: the two methine C-H...X- contacts of each glycoluril unit differ in length by about 0.3 A. Titrated in chloroform.\nBU1-MeCN: BU1 in acetonitrile — BU1 as described for the chloroform candidate, with the same portal substituents and the same screw-distorted cavity, but titrated in acetonitrile instead of chloroform; the macrocycle is unchanged.\nBU2-CHCl3: BU2 in chloroform — The diastereomer of BU1, the same six (S)-1-phenylethyl and six methyl groups but exchanged between the R1 and R2 positions of each glycoluril. The phenylethyl groups point away from the cavity (the open arrangement) and all twelve C-H...X- contacts come out equal in length, so the rigidified cavity is undistorted. Titrated in chloroform.\nBnBU-CHCl3: BnBU in chloroform — Twelve benzyl groups on the portals. A CH2 spacer separates each portal nitrogen from its phenyl ring, so the rings can swing clear of the cavity axis and the macrocycle stays flexible and adapts to the anion; in its chloride complex all twelve C-H...Cl- contacts are equal at 3.13 A. Titrated in chloroform.\n" } ], "options": [ { "label": "A", "value": "BnBU-CHCl3: BnBU in chloroform" }, { "label": "B", "value": "BU1-MeCN: BU1 in acetonitrile" }, { "label": "C", "value": "BU1-CHCl3: BU1 in chloroform" }, { "label": "D", "value": "BU2-CHCl3: BU2 in chloroform" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DES-CHE-SIEVE", "family": "design_choice", "ability": "design", "question": "Dihydrogen isotopologues can be separated in a nanoporous framework by kinetic quantum sieving: the thermal de Broglie wavelength of H2 is longer than that of D2, so in a pore whose aperture is comparable to that wavelength H2 meets the higher diffusion barrier and the heavier D2 diffuses faster; the effect grows as the temperature falls. All four candidates below are rigid frameworks, so framework flexibility plays no part, and the paper treats them as lacking accessible open metal sites, although its Zeo++ analysis does report an open metal site density for one of them (noted in candidates.txt). Each framework was exposed to a 1:1 D2:H2 mixture at 100 mbar and 30 K for 10 min, and the selectivity S(D2/H2) and the D2 uptake were then read off the thermal desorption spectrum. You need the sorbent for an enrichment stage: it has to reach a useful separation factor and still take up enough D2 per gram for a cycle to be worth running. The attached candidates.txt describes four candidate structures, all of them prepared and measured in Chetry et al., ACS Appl. Mater. Interfaces (2026). The candidate must satisfy: (selectivity) the measured D2/H2 selectivity at an exposure temperature of 30 K is at least 12; (capacity) the measured D2 uptake under the same conditions is at least 2 mmol g^-1. Exactly one of the four does so in the measured data, which is not shown to you. Which candidate framework should you choose?", "scope": "候选的结构描述取自论文（转述，不转载原文段落或图）；实测性质表只在审核侧，考生看不到。只依据题干给出的目标与候选结构描述，加通用科学知识作答；不需要也不允许查阅论文。", "inputs": [ { "name": "candidates.txt", "format": "text", "unit": "结构描述，无单位", "text": "Ag-Bpz: Ag-Bpz, a silver bipyrazolate framework — Table 1 gives a pore size of 3.5-8 A: Zeo++ puts the aperture at 3.5 A but finds the pore volume dominated by supermicropores at 3.5 and 8 A, and the framework is highly interpenetrated. Zeo++ also finds open metal sites here, at a density of 7.9 mmol cm^-3.\nCu-4Py-Me: Cu-4Py-Me, the copper triazolyl-isophthalate [Cu(Me-4py-trz-ia)] — Table 1 gives a single pore size of 5.5 A, the widest aperture of the four. Zeo++ classes it as ultramicroporous only, and finds no open metal sites.\nCu-tetrazolate: Cu-tetrazolate, a copper tetrazolate framework — Table 1 gives a pore size of 3.2-3.6 A, the tightest of the four; the short rigid tetrazolate linker is what generates so narrow an aperture. Zeo++ classes it as ultramicroporous only, and finds no open metal sites.\nUTSA-16(Co): UTSA-16(Co), a cobalt citrate framework — Table 1 gives a pore size of 3.4-4.4 A, one step wider than the tightest; the rigid citrate linker also generates tight pores. Zeo++ classes it as ultramicroporous only, and finds no open metal sites.\n" } ], "options": [ { "label": "A", "value": "UTSA-16(Co): UTSA-16(Co), a cobalt citrate framework" }, { "label": "B", "value": "Cu-tetrazolate: Cu-tetrazolate, a copper tetrazolate framework" }, { "label": "C", "value": "Ag-Bpz: Ag-Bpz, a silver bipyrazolate framework" }, { "label": "D", "value": "Cu-4Py-Me: Cu-4Py-Me, the copper triazolyl-isophthalate [Cu(Me-4py-trz-ia)]" } ], "response_format": "one label: A/B/C/D" }, { "id": "FA-DES-CHE-FLOW", "family": "design_choice", "ability": "design", "question": "Dihydrogen isotopologues can be separated in a nanoporous framework by kinetic quantum sieving: the thermal de Broglie wavelength of H2 is longer than that of D2, so in a pore whose aperture is comparable to that wavelength H2 meets the higher diffusion barrier and the heavier D2 diffuses faster; the effect grows as the temperature falls. All four candidates below are rigid frameworks, so framework flexibility plays no part, and the paper treats them as lacking accessible open metal sites, although its Zeo++ analysis does report an open metal site density for one of them (noted in candidates.txt). Each framework was exposed to a 1:1 D2:H2 mixture at 100 mbar and 30 K for 10 min, and the selectivity S(D2/H2) and the D2 uptake were then read off the thermal desorption spectrum. You need the sorbent for a throughput stage instead: it has to move as much D2 per gram per cycle as possible, and only needs to beat cryogenic distillation, whose selectivity is 1.4, with some room to spare. The attached candidates.txt describes four candidate structures, all of them prepared and measured in Chetry et al., ACS Appl. Mater. Interfaces (2026). The candidate must satisfy: (capacity) the measured D2 uptake at an exposure temperature of 30 K is at least 5 mmol g^-1; (selectivity) the measured D2/H2 selectivity under the same conditions is at least 2. Exactly one of the four does so in the measured data, which is not shown to you. Which candidate framework should you choose?", "scope": "候选的结构描述取自论文（转述，不转载原文段落或图）；实测性质表只在审核侧，考生看不到。只依据题干给出的目标与候选结构描述，加通用科学知识作答；不需要也不允许查阅论文。", "inputs": [ { "name": "candidates.txt", "format": "text", "unit": "结构描述，无单位", "text": "Ag-Bpz: Ag-Bpz, a silver bipyrazolate framework — Table 1 gives a pore size of 3.5-8 A: Zeo++ puts the aperture at 3.5 A but finds the pore volume dominated by supermicropores at 3.5 and 8 A, and the framework is highly interpenetrated. Zeo++ also finds open metal sites here, at a density of 7.9 mmol cm^-3.\nCu-4Py-Me: Cu-4Py-Me, the copper triazolyl-isophthalate [Cu(Me-4py-trz-ia)] — Table 1 gives a single pore size of 5.5 A, the widest aperture of the four. Zeo++ classes it as ultramicroporous only, and finds no open metal sites.\nCu-tetrazolate: Cu-tetrazolate, a copper tetrazolate framework — Table 1 gives a pore size of 3.2-3.6 A, the tightest of the four; the short rigid tetrazolate linker is what generates so narrow an aperture. Zeo++ classes it as ultramicroporous only, and finds no open metal sites.\nUTSA-16(Co): UTSA-16(Co), a cobalt citrate framework — Table 1 gives a pore size of 3.4-4.4 A, one step wider than the tightest; the rigid citrate linker also generates tight pores. Zeo++ classes it as ultramicroporous only, and finds no open metal sites.\n" } ], "options": [ { "label": "A", "value": "Ag-Bpz: Ag-Bpz, a silver bipyrazolate framework" }, { "label": "B", "value": "Cu-4Py-Me: Cu-4Py-Me, the copper triazolyl-isophthalate [Cu(Me-4py-trz-ia)]" }, { "label": "C", "value": "Cu-tetrazolate: Cu-tetrazolate, a copper tetrazolate framework" }, { "label": "D", "value": "UTSA-16(Co): UTSA-16(Co), a cobalt citrate framework" } ], "response_format": "one label: A/B/C/D" } ], "numeric_student_packets": [ { "id": "N-FA-ANG-BCD", "family": "named_bond_angle", "ability": "perception", "question": "The supplied XYZ is one beta-cyclodextrin host conformer (147 atoms, angstrom). Atoms C4–O3–C37 form the bridging ether linkage between two glucose units, O3 bonded to C4 and C37 as in the source PDB CONECT record (C4 = row 4, O3 = row 45, C37 = row 37; rows counted from 1 after the two XYZ header lines). What is the C4–O3–C37 bond angle at O3 in this supplied conformer?", "scope": "SAMPL9 提供的单一 β-CD 构象；按行号指定 PDB 原子名；只测该构象，不优化、不推断结合。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-ANG-BCD" }, { "id": "N-FA-ANG-WP6", "family": "named_bond_angle", "ability": "perception", "question": "The supplied XYZ is one WP6 (carboxylated pillar[6]arene) host conformer (150 atoms, angstrom); labels are element plus XYZ row. Atoms C3–C1–C4 form an internal angle of the phenylene ring C1-C4-C5-C2-C6-C3 (C3 = row 3, C1 = row 1, C4 = row 4; rows counted from 1 after the two XYZ header lines). What is the C3–C1–C4 bond angle at C1 in this supplied conformer?", "scope": "SAMPL9 单一 WP6 构象；只问该环内角，不证明整环平面性。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-ANG-WP6" }, { "id": "N-FA-ANG-DMBCD", "family": "named_bond_angle", "ability": "perception", "question": "The supplied XYZ is one heptakis(2,6-di-O-methyl)-beta-cyclodextrin host conformer (189 atoms, angstrom). Atoms C3–O2–CH3-C45 form an exocyclic methyl-ether linkage: ring carbon C3, ether oxygen O2 and its methyl carbon (row 45) (C3 = row 3, O2 = row 44, CH3-C45 = row 45; rows counted from 1 after the two XYZ header lines). What is the C3–O2–CH3-C45 bond angle at O2 in this supplied conformer?", "scope": "SAMPL9 单一 DM-β-CD 构象；只测该醚键角；典型值只作干扰机制，不评分。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-ANG-DMBCD" }, { "id": "N-FA-TOR-1CRN-G20", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 19–21 of chain A from PDB entry 1CRN (crambin, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Gly20, defined by atoms C(19)–N(20)–CA(20)–C(20), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 19–21 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "degree" }, "inputs_same_as": "FA-TOR-1CRN-G20" }, { "id": "N-FA-TOR-1UBQ-V26", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 25–27 of chain A from PDB entry 1UBQ (ubiquitin, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion ψ of Val26, defined by atoms N(26)–CA(26)–C(26)–N(27), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 25–27 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "degree" }, "inputs_same_as": "FA-TOR-1UBQ-V26" }, { "id": "N-FA-TOR-6LYZ-T43", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 42–44 of chain A from PDB entry 6LYZ (hen egg-white lysozyme, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Thr43, defined by atoms C(42)–N(43)–CA(43)–C(43), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 42–44 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "degree" }, "inputs_same_as": "FA-TOR-6LYZ-T43" }, { "id": "N-FA-FP-QM7X-7001", "family": "force_path_derivative", "ability": "inference", "question": "Structures A and B of the same molecule share atom order and one Cartesian frame (angstrom). The table gives the total PBE0+MBD force on every atom at B (eV/angstrom), with F_i = −∂E/∂r_i. Along the straight path r_i(λ) = r_i(A) + λ[r_i(B) − r_i(A)], what is dE/dλ at λ = 1 (that is, at B), in eV? Do not realign, mass-weight or normalize the displacement.", "scope": "QM7-X 分子 7001：A 为 DFTB3+MBD 优化结构，B 为配对位移结构；B 处 PBE0+MBD 总力；只问 λ=1 处方向导数。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "eV" }, "inputs_same_as": "FA-FP-QM7X-7001" }, { "id": "N-FA-FP-QM7X-7002", "family": "force_path_derivative", "ability": "inference", "question": "Structures A and B of the same molecule share atom order and one Cartesian frame (angstrom). The table gives the total PBE0+MBD force on every atom at B (eV/angstrom), with F_i = −∂E/∂r_i. Along the straight path r_i(λ) = r_i(B) + λ[r_i(A) − r_i(B)], which starts at B and moves toward A, what is dE/dλ at λ = 0 (that is, at B), in eV? Do not realign, mass-weight or normalize the displacement.", "scope": "QM7-X 分子 7002：A 为 DFTB3+MBD 优化结构，B 为配对位移结构；B 处 PBE0+MBD 总力；路径从 B 指向 A，只问 λ=0（即 B 处）方向导数。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "eV" }, "inputs_same_as": "FA-FP-QM7X-7002" }, { "id": "N-FA-FP-QM7X-7035", "family": "force_path_derivative", "ability": "inference", "question": "Structures A and B of the same molecule share atom order and one Cartesian frame (angstrom). The table gives the total PBE0+MBD force on every atom at B (eV/angstrom), with F_i = −∂E/∂r_i. Along the straight path r_i(λ) = r_i(A) + λ[r_i(B) − r_i(A)], what is dE/dλ at λ = 1 (that is, at B), in eV? Do not realign, mass-weight or normalize the displacement.", "scope": "QM7-X 分子 7035：A 为 DFTB3+MBD 优化结构，B 为配对位移结构；B 处 PBE0+MBD 总力；只问 λ=1 处方向导数。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "eV" }, "inputs_same_as": "FA-FP-QM7X-7035" }, { "id": "N-FC-QNP007", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the PBE+vdW-relaxed geometry of OE62 molecule MAJHUB (41 atoms, angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "MAJHUB PBE+vdW-relaxed几何；41 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-QNP007" }, { "id": "N-FC-QNP008", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the PBE+vdW-relaxed geometry of OE62 molecule JIMHOC (57 atoms, angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "JIMHOC PBE+vdW-relaxed几何；57 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-QNP008" }, { "id": "N-FC-QNP009", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the PBE+vdW-relaxed geometry of OE62 molecule KEGPOC (64 atoms, angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "KEGPOC PBE+vdW-relaxed几何；64 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-QNP009" }, { "id": "N-FC-QNP010", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the PBE+vdW-relaxed geometry of OE62 molecule KEWGID (48 atoms, angstrom). Compute the equal-weight radius of gyration of all supplied sites: Rg = sqrt(sum_i ||ri-centroid||^2 / N). Do not use mass weights. Choose the correct value (angstrom, four decimals).", "scope": "KEWGID PBE+vdW-relaxed几何；48 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-QNP010" }, { "id": "N-FC-QNP011", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the PBE+vdW-relaxed geometry of OE62 molecule PEKZAG (70 atoms, angstrom). Compute the equal-weight radius of gyration of all supplied sites: Rg = sqrt(sum_i ||ri-centroid||^2 / N). Do not use mass weights. Choose the correct value (angstrom, four decimals).", "scope": "PEKZAG PBE+vdW-relaxed几何；70 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-QNP011" }, { "id": "N-FC-MNP006", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the Zn sublattice of ZIF-8 (COD 4118891): the 12 zinc atoms of one symmetry-expanded conventional cubic cell (angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "ZIF-8 Zn 亚晶格；12 个原子，一个常规立方晶胞，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-MNP006" }, { "id": "N-FC-MNP007", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the Zn sublattice of MOF-5 (COD 1516287): the 32 zinc atoms of one symmetry-expanded conventional cubic cell (angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "MOF-5 Zn 亚晶格；32 个原子，一个常规立方晶胞，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-MNP007" }, { "id": "N-FC-MNP010", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the full ordered framework of MOF-5 (COD 1516287): all 424 atoms (Zn, O, C, H) of one symmetry-expanded conventional cubic cell (angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "MOF-5 完整框架；424 个原子，一个常规立方晶胞，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-MNP010" }, { "id": "N-FC-CNP007", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is one vancomycin monomer, PDB 1AA5 chain A (132 atoms, major altLoc/occupancy only; angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "1AA5 vancomycin单体（chain A）；132 个原子，坐标单位 Å，仅主占位/主构象；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-CNP007" }, { "id": "N-FC-CNP008", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the second vancomycin monomer of the same asymmetric dimer, PDB 1AA5 chain B (132 atoms, major altLoc/occupancy only; angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "1AA5 vancomycin单体（chain B）；132 个原子，坐标单位 Å，仅主占位/主构象；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-CNP008" }, { "id": "N-FC-CNP009", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the full vancomycin asymmetric dimer, PDB 1AA5 chains A+B (264 atoms: chain A as rows 1–132, chain B as rows 133–264; angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "1AA5 完整不对称二聚体（chain A+B）；264 个原子，坐标单位 Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-CNP009" }, { "id": "N-FC-CNP011", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ is the full vancomycin asymmetric dimer, PDB 1AA5 chains A+B (264 atoms: chain A as rows 1–132, chain B as rows 133–264; angstrom). Compute the equal-weight radius of gyration of all supplied sites: Rg = sqrt(sum_i ||ri-centroid||^2 / N). Do not use mass weights. Choose the correct value (angstrom, four decimals).", "scope": "1AA5 完整二聚体；264 个原子，Å；仅计算该文件实际点集，不做周期扩展，不优化、不添加或删除原子。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-CNP011" }, { "id": "N-FA-DIST-7035-SO", "family": "named_bond_distance", "ability": "perception", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7035, an alkyl methyl sulfone (17 atoms, angstrom); rows are counted from 1 after the two header lines. In this supplied structure, atoms S3 (row 3) and O4 (row 4) form one of the two S=O bonds of the sulfonyl group (S3 carries two O atoms and two C atoms). What is this bond length?", "scope": "QM7-X 分子 7035 优化几何；只测该结构中的键长，不据此判断键级。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "angstrom" }, "inputs_same_as": "FA-DIST-7035-SO" }, { "id": "N-FA-DIST-7070-CCl", "family": "named_bond_distance", "ability": "perception", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7070, a dichloro-1H-pyrrole (10 atoms, angstrom); rows are counted from 1 after the two header lines. In this supplied structure, atoms Cl1 (row 1) and C2 (row 2) form the bond between a chlorine substituent and its ring carbon. What is this bond length?", "scope": "QM7-X 分子 7070 优化几何；只测该结构中的键长。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "angstrom" }, "inputs_same_as": "FA-DIST-7070-CCl" }, { "id": "N-FA-DIST-7002-NN", "family": "named_bond_distance", "ability": "perception", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7002 (11 atoms, angstrom); rows are counted from 1 after the two header lines. N6 is terminal and bonded only to N5. In this supplied structure, atoms N5 (row 5) and N6 (row 6) form the nitrogen–nitrogen bond at the end of the N–N=N-type chain (N5 bonded to C4 and N6). What is this bond length?", "scope": "QM7-X 分子 7002 优化几何；只测该结构中的键长，不据此判断键级。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "angstrom" }, "inputs_same_as": "FA-DIST-7002-NN" }, { "id": "N-FA-DIST-7122-CN", "family": "named_bond_distance", "ability": "perception", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7122, an amino-substituted chlorofuran (11 atoms, angstrom); rows are counted from 1 after the two header lines. In this supplied structure, atoms C5 (row 5) and N7 (row 7) form the bond joining the NH2 group (N7 with two H) to the furan ring carbon C5. What is this bond length?", "scope": "QM7-X 分子 7122 优化几何；只测该结构中的键长。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "angstrom" }, "inputs_same_as": "FA-DIST-7122-CN" }, { "id": "N-FA-DIST-6LYZ-SS", "family": "named_bond_distance", "ability": "perception", "question": "The excerpt gives the SSBOND record and the ATOM records of Cys6 and Cys127 of hen egg-white lysozyme (PDB 6LYZ, chain A), copied unchanged (angstrom). In this supplied structure, atoms SG(Cys6) and SG(Cys127) form the disulfide bridge listed in the SSBOND record. What is this bond length?", "scope": "6LYZ 晶体结构两个半胱氨酸；只测 SG–SG 距离，不据此单独判定成键状态。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "angstrom" }, "inputs_same_as": "FA-DIST-6LYZ-SS" }, { "id": "N-FA-ANG-7040-OSO", "family": "named_bond_angle", "ability": "perception", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7040 (16 atoms, angstrom). Atoms O4–S3–O5 form the O=S=O unit of the sulfonyl group on S3 (O4 = row 4, S3 = row 3, O5 = row 5; rows counted from 1 after the two XYZ header lines). What is the O4–S3–O5 bond angle at S3 in this supplied conformer?", "scope": "QM7-X 分子 7040 优化几何；只测该结构中的键角。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-ANG-7040-OSO" }, { "id": "N-FA-PEAK-NACL", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of halite (NaCl, COD 9008678). Use the kinematic structure factor with atomic numbers as angle-independent weights (Cl = 17, Na = 11). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-NACL" }, { "id": "N-FA-PEAK-CSCL", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of caesium chloride (CsCl, COD 9008789). Use the kinematic structure factor with atomic numbers as angle-independent weights (Cl = 17, Cs = 55). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-CSCL" }, { "id": "N-FA-PEAK-MGO", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of periclase (MgO, COD 1000053). Use the kinematic structure factor with atomic numbers as angle-independent weights (Mg = 12, O = 8). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-MGO" }, { "id": "N-FA-PEAK-SALEM2", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of Zn(imidazolate)2 with ZIF-8 sodalite topology (SALEM-2, COD 4118891; major-occupancy linker sites). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, H = 1, N = 7, Zn = 30). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "204 原子整胞；运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-SALEM2" }, { "id": "N-FA-PEAK-MOF5", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of MOF-5 (Zn4O(BDC)3, COD 1516287). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, H = 1, O = 8, Zn = 30). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "424 原子整胞；运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-MOF5" }, { "id": "N-FA-FRET-1EHZ", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1EHZ (yeast tRNA-Phe), copied unchanged. Model a FRET donor as a point at atom C1' of nucleotide A76 and an acceptor as a point at atom C1' of nucleotide A35. Assume a Förster radius R0 = 6.00 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针；R0 为题设值；不代表真实染料位置。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-FRET-1EHZ" }, { "id": "N-FA-FRET-1UBQ", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1UBQ (ubiquitin; Lys48 and Lys63 are the two most studied chain-linkage sites), copied unchanged. Model a FRET donor as a point at atom NZ of Lys48 and an acceptor as a point at atom NZ of Lys63. Assume a Förster radius R0 = 2.50 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟短程探针对（R0=2.5 nm）标记在两个赖氨酸 NZ；不代表真实染料。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-FRET-1UBQ" }, { "id": "N-FA-FRET-6LYZ", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 6LYZ (hen egg-white lysozyme; probes at the two chain termini), copied unchanged. Model a FRET donor as a point at atom CA of Lys1 and an acceptor as a point at atom CA of Leu129. Assume a Förster radius R0 = 2.20 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟短程探针对（R0=2.2 nm）标记在 N、C 端残基 CA；不代表真实染料。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-FRET-6LYZ" }, { "id": "N-FA-GUIN-6LYZ", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists every non-hydrogen atom of hen egg-white lysozyme (PDB 6LYZ, chains A). Treat each supplied atom as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.60 nm⁻¹?", "scope": "等权点散射体；非实测 SAXS。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-GUIN-6LYZ" }, { "id": "N-FA-GUIN-1EHZ", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists every non-hydrogen atom of yeast tRNA-Phe (PDB 1EHZ, chains A). Treat each supplied atom as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.40 nm⁻¹?", "scope": "等权点散射体；非实测 SAXS。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-GUIN-1EHZ" }, { "id": "N-FA-GUIN-1BNA", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists every non-hydrogen atom of the B-DNA dodecamer duplex (PDB 1BNA, chains AB). Treat each supplied atom as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.70 nm⁻¹?", "scope": "等权点散射体（两条链）；非实测 SAXS。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-GUIN-1BNA" }, { "id": "N-FA-ASM-EXT-1AON", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the GroEL–GroES–(ADP)7 chaperonin complex, all 21 chains of PDB 1AON (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 3.0 Å；不代表溶液中的构象柔性。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-1AON" }, { "id": "N-FA-ASM-RG-1AON", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the GroEL–GroES–(ADP)7 chaperonin complex, all 21 chains of PDB 1AON (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 3.0 Å；不代表溶液中的构象柔性。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-1AON" }, { "id": "N-FA-ASM-GUIN-1AON", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists one point per residue of the GroEL–GroES chaperonin complex (PDB 1AON). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.15 nm⁻¹?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 3.0 Å；不代表溶液中的构象柔性。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-GUIN-1AON" }, { "id": "N-FA-ASM-EXT-1KX5", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα as C, DNA phosphorus as P) of the nucleosome core particle NCP147, PDB 1KX5 (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每残基一个点（蛋白 Cα、DNA P）；晶体结构 1.94 Å；组蛋白尾部位置取沉积模型。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-1KX5" }, { "id": "N-FA-ASM-RG-1KX5", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα as C, DNA phosphorus as P) of the nucleosome core particle NCP147, PDB 1KX5 (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每残基一个点（蛋白 Cα、DNA P）；晶体结构 1.94 Å；组蛋白尾部位置取沉积模型。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-1KX5" }, { "id": "N-FA-ASM-GUIN-1KX5", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists one point per residue of the nucleosome core particle (PDB 1KX5). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.25 nm⁻¹?", "scope": "约简表示：每残基一个点（蛋白 Cα、DNA P）；晶体结构 1.94 Å；组蛋白尾部位置取沉积模型。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-GUIN-1KX5" }, { "id": "N-FA-ASM-EXT-1A34", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco mosaic virus capsid: the deposited copy of PDB 1A34 expanded with its 60 icosahedral operators (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：衣壳蛋白 Cα × 60 个沉积的二十面体操作；RNA 未包含。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-1A34" }, { "id": "N-FA-ASM-RG-1A34", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco mosaic virus capsid: the deposited copy of PDB 1A34 expanded with its 60 icosahedral operators (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：衣壳蛋白 Cα × 60 个沉积的二十面体操作；RNA 未包含。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-1A34" }, { "id": "N-FA-ASM-GUIN-1A34", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists the capsid-protein Cα atoms (60 copies) of the satellite tobacco mosaic virus capsid (PDB 1A34). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.14 nm⁻¹?", "scope": "约简表示：衣壳蛋白 Cα × 60 个沉积的二十面体操作；RNA 未包含。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-GUIN-1A34" }, { "id": "N-FA-ASM-CAPS-1A34", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of each capsid-protein copy of the satellite tobacco mosaic virus capsid (PDB 1A34), generated with the 60 deposited icosahedral operators; columns are component, copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the total number of capsomers (pentamers plus hexamers) in the shell formed by CP?", "scope": "约简表示：衣壳蛋白 Cα × 60 个沉积的二十面体操作；RNA 未包含。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-CAPS-1A34" }, { "id": "N-FA-ASM-EXT-6CGR", "family": "assembly_extent", "ability": "perception", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Select all points labelled VP5. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-6CGR" }, { "id": "N-FA-ASM-RG-6CGR", "family": "assembly_rg", "ability": "perception", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Select all points labelled VP5. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-6CGR" }, { "id": "N-FA-ASM-T-6CGR", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the triangulation number T of the icosahedral shell formed by VP5?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-T-6CGR" }, { "id": "N-FA-ASM-CAPS-6CGR", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the total number of capsomers (pentamers plus hexamers) in the shell formed by VP5?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-CAPS-6CGR" }, { "id": "N-FA-ASM-HEX-6CGR", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the number of hexameric capsomers (hexons) in the shell formed by VP5?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-HEX-6CGR" }, { "id": "N-FA-ASM-EXT-7ARQ", "family": "assembly_extent", "ability": "perception", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-7ARQ" }, { "id": "N-FA-ASM-RG-7ARQ", "family": "assembly_rg", "ability": "perception", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-7ARQ" }, { "id": "N-FA-ASM-EXT-7ARQ-SCAF", "family": "assembly_extent", "ability": "perception", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all points labelled scaffold. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-7ARQ-SCAF" }, { "id": "N-FA-ASM-RG-7ARQ-SCAF", "family": "assembly_rg", "ability": "perception", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all points labelled scaffold. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-7ARQ-SCAF" }, { "id": "N-FA-ASM-GUIN-7ARQ", "family": "guinier_intensity", "ability": "inference", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.12 nm⁻¹?", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-GUIN-7ARQ" }, { "id": "N-FA-DEB-7ARQ-018", "family": "debye_intensity", "ability": "inference", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.180 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-DEB-7ARQ-018" }, { "id": "N-FA-DEB-7ARQ-030", "family": "debye_intensity", "ability": "inference", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.300 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-DEB-7ARQ-030" }, { "id": "N-FA-QDES-7ARQ-050", "family": "scattering_q_design", "ability": "design", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-7ARQ-050" }, { "id": "N-FA-QDES-7ARQ-030", "family": "scattering_q_design", "ability": "design", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.30. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.30? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-7ARQ-030" }, { "id": "N-FA-QDES-7ARQ-SCAF-020", "family": "scattering_q_design", "ability": "design", "question": "The table lists the C1' atom of every nucleotide of a DNA-origami 16-helix bundle (PDB 7ARQ, cryo-EM pseudo-atomic model), labelled by strand type (scaffold or staple); columns are component, chain.residue, x, y, z (angstrom). Select all points labelled scaffold. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.20. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.20? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每个核苷酸一个点（C1′）；冷冻电镜 10 Å 赝原子模型，只在螺旋束整体尺度上可靠，不用于碱基对细节。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-7ARQ-SCAF-020" }, { "id": "N-FA-DEB-6CGR", "family": "debye_intensity", "ability": "inference", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Select all points labelled VP5. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.035 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-DEB-6CGR" }, { "id": "N-FA-QDES-6CGR", "family": "scattering_q_design", "ability": "design", "question": "The table lists the Cα centroid of every protein chain of the herpes simplex virus 1 capsid with tegument complexes (PDB 6CGR), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (VP5, VP26, VP19C, VP23, pUL17, pUL25, pUL36), copy, x, y, z (angstrom). Select all points labelled VP5. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 4.2 Å。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-6CGR" }, { "id": "N-FA-SL-EDGE-26", "family": "superlattice_metric", "ability": "perception", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. What is the edge length of the conventional cubic unit cell of this particle lattice, in nm?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-SL-EDGE-26" }, { "id": "N-FA-SL-EDGE-52", "family": "superlattice_metric", "ability": "perception", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. What is the edge length of the conventional cubic unit cell of this particle lattice, in nm?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-SL-EDGE-52" }, { "id": "N-FA-SL-D111-39", "family": "superlattice_metric", "ability": "perception", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. What is the spacing between adjacent close-packed (most densely populated) lattice planes of the particles, in nm?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-SL-D111-39" }, { "id": "N-FA-SL-QSTAR-X", "family": "superlattice_saxs", "ability": "inference", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. Treat the particles as identical point scatterers on a perfect, infinite lattice with this geometry. At what q (in nm⁻¹, q = 4π sinθ/λ) does the first (lowest-q) Bragg reflection with nonzero intensity appear?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-SL-QSTAR-X" }, { "id": "N-FA-SL-Q200-13", "family": "superlattice_saxs", "ability": "inference", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. Treat the particles as identical point scatterers on a perfect, infinite lattice with this geometry. At what q (in nm⁻¹, q = 4π sinθ/λ) does the second distinct Bragg reflection with nonzero intensity appear?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-SL-Q200-13" }, { "id": "N-FA-SL-GOLD-52", "family": "superlattice_saxs", "ability": "inference", "question": "The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle superlattice (coordinates in nm; built from a published SAXS unit-cell size). Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional (thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each crystallite is a finite cut of about 177 particles in an arbitrary orientation. Each particle is a solid gold sphere with a core diameter of 10.3 nm and the DNA shell contains no gold. Treating the lattice as perfect and infinite, what percentage of the total volume is gold?", "scope": "按论文表 1 的 SAXS 晶胞边长构建的理想 FCC 晶粒模型（粒子中心，约 177 个，经确定性旋转）；不是实测粒子坐标，不含位置无序与峰宽。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "%" }, "inputs_same_as": "FA-SL-GOLD-52" }, { "id": "N-FA-OP-DIAM-S8", "family": "opal_geometry", "ability": "perception", "question": "The file lists the sphere centres (nm) of a model polystyrene opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. What is the sphere diameter, in nm?", "scope": "按论文 FESEM 球径构建的理想接触球 FCC 晶粒模型（177 个球心，确定性旋转）；不含尺寸分布与堆垛缺陷，不是实测球心坐标。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-OP-DIAM-S8" }, { "id": "N-FA-OP-D111-S2", "family": "opal_geometry", "ability": "perception", "question": "The file lists the sphere centres (nm) of a model polystyrene opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. What is the spacing between adjacent close-packed (most densely populated) planes of sphere centres, in nm?", "scope": "按论文 FESEM 球径构建的理想接触球 FCC 晶粒模型（177 个球心，确定性旋转）；不含尺寸分布与堆垛缺陷，不是实测球心坐标。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-OP-D111-S2" }, { "id": "N-FA-OP-EDGE-SIO2", "family": "opal_geometry", "ability": "perception", "question": "The file lists the sphere centres (nm) of a model silica opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Fookes et al. (Sensors 2023; SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. What is the edge length of the conventional cubic unit cell of the sphere lattice, in nm?", "scope": "按论文 SEM 球径（266 nm）构建的理想接触球 FCC 晶粒模型；有效折射率 1.35 与入射角 30° 取自论文参数表。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-OP-EDGE-SIO2" }, { "id": "N-FA-OP-PEAK-S3", "family": "opal_bragg", "ability": "inference", "question": "The file lists the sphere centres (nm) of a model polystyrene opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. Model the film as this lattice with its close-packed planes parallel to the film surface. The spheres have refractive index 1.59 and the voids are filled with a medium of refractive index 1.00; take the effective index from the volume-weighted average of the squared refractive indices (n_eff² = Σ f_i n_i²), using the sphere volume fraction of this packing. Light is incident along the film normal. What is the vacuum wavelength, in nm, of the first-order Bragg reflection from the close-packed planes?", "scope": "按论文 FESEM 球径构建的理想接触球 FCC 晶粒模型（177 个球心，确定性旋转）；不含尺寸分布与堆垛缺陷，不是实测球心坐标。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-OP-PEAK-S3" }, { "id": "N-FA-OP-PEAK-S7-WATER", "family": "opal_bragg", "ability": "inference", "question": "The file lists the sphere centres (nm) of a model polystyrene opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. Model the film as this lattice with its close-packed planes parallel to the film surface. The spheres have refractive index 1.59 and the voids are filled with a medium of refractive index 1.33; take the effective index from the volume-weighted average of the squared refractive indices (n_eff² = Σ f_i n_i²), using the sphere volume fraction of this packing. Light is incident along the film normal. What is the vacuum wavelength, in nm, of the first-order Bragg reflection from the close-packed planes?", "scope": "按论文 FESEM 球径构建的理想接触球 FCC 晶粒模型（177 个球心，确定性旋转）；不含尺寸分布与堆垛缺陷，不是实测球心坐标。 空隙充水（n = 1.33）是模型假设（论文模拟了周围介质折射率的影响），不是实测条件。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-OP-PEAK-S7-WATER" }, { "id": "N-FA-OP-PEAK-SIO2-30", "family": "opal_bragg", "ability": "inference", "question": "The file lists the sphere centres (nm) of a model silica opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Fookes et al. (Sensors 2023; SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. Model the film as this lattice with its close-packed planes parallel to the film surface, and use an effective refractive index of 1.35 for the film. Light is incident from air at 30° from the film normal. What is the vacuum wavelength, in nm, of the first-order Bragg reflection from the close-packed planes?", "scope": "按论文 SEM 球径（266 nm）构建的理想接触球 FCC 晶粒模型；有效折射率 1.35 与入射角 30° 取自论文参数表。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-OP-PEAK-SIO2-30" }, { "id": "N-FA-OP-ANGLE-SIO2", "family": "opal_bragg", "ability": "inference", "question": "The file lists the sphere centres (nm) of a model silica opal crystallite built from a published sphere diameter; neighbouring spheres touch. Model conditions: the only measured input is the sphere diameter reported by Fookes et al. (Sensors 2023; SEM); the spheres are identical (no size dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, which is the idealization behind the paper's Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of 177 spheres in an arbitrary orientation. Model the film as this lattice with its close-packed planes parallel to the film surface, and use an effective refractive index of 1.35 for the film. At what angle of incidence from the film normal, in degrees (light incident from air), does the first-order Bragg reflection from the close-packed planes occur at a vacuum wavelength of 500 nm?", "scope": "按论文 SEM 球径（266 nm）构建的理想接触球 FCC 晶粒模型；有效折射率 1.35 与入射角 30° 取自论文参数表。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "degree" }, "inputs_same_as": "FA-OP-ANGLE-SIO2" }, { "id": "N-FA-MO-PERIOD-K079", "family": "moire_geometry", "ability": "perception", "question": "The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Kerelsky et al. (Nature 2019; STM); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. What is the moiré period (the moiré lattice constant), in nm?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-MO-PERIOD-K079" }, { "id": "N-FA-MO-AREA-M2", "family": "moire_geometry", "ability": "perception", "question": "The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Cao et al. (Nature 2018; device twist angles from transport); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. What is the area of one moiré unit cell, in nm²?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm^2" }, "inputs_same_as": "FA-MO-AREA-M2" }, { "id": "N-FA-MO-PERIOD-D1", "family": "moire_geometry", "ability": "perception", "question": "The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Cao et al. (Nature 2018; device twist angles from transport); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. What is the moiré period (the moiré lattice constant), in nm?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-MO-PERIOD-D1" }, { "id": "N-FA-MO-ATOMS-K110", "family": "moire_inference", "ability": "inference", "question": "The XYZ file lists all carbon atoms of both layers of a model twisted bilayer graphene near an AA-stacked site (angstrom; rigid twist, layer spacing 3.35 Å; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Kerelsky et al. (Nature 2019; STM); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. Assuming the two layers are unstrained and rigidly twisted, what is the moiré period (the moiré lattice constant) of this bilayer, in nm?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-MO-ATOMS-K110" }, { "id": "N-FA-MO-NFULL-M1", "family": "moire_inference", "ability": "inference", "question": "The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Cao et al. (Nature 2018; device twist angles from transport); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. What is the superlattice density n_s, the carrier density that completely fills one set of spin- and valley-degenerate moiré bands, in units of 10¹² cm⁻²?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "10^12 cm^-2" }, "inputs_same_as": "FA-MO-NFULL-M1" }, { "id": "N-FA-MO-NHALF-K079", "family": "moire_inference", "ability": "inference", "question": "The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Kerelsky et al. (Nature 2019; STM); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. What carrier density corresponds to half filling of one set of spin- and valley-degenerate moiré bands (where correlated insulators appear), in units of 10¹² cm⁻²?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "10^12 cm^-2" }, "inputs_same_as": "FA-MO-NHALF-K079" }, { "id": "N-FA-MO-TWIST-D1", "family": "moire_inference", "ability": "inference", "question": "The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published twist angle). Model conditions: the only measured input is the twist angle reported by Cao et al. (Nature 2018; device twist angles from transport); both layers are ideal, unstrained graphene sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain. The graphene lattice constant is 0.246 nm. What twist angle between the two layers produces this moiré pattern, in degrees?", "scope": "按论文转角构建的刚性转角模型（无晶格弛豫、无异质应变）；AA 位点图相当于 STM 形貌的亮点位置，不是实测图像。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "degree" }, "inputs_same_as": "FA-MO-TWIST-D1" }, { "id": "N-FA-ASM-EXT-6NCL", "family": "assembly_extent", "ability": "perception", "question": "The table lists the Cα centroid of every protein chain of the Paramecium bursaria chlorella virus 1 (PBCV-1) capsid (PDB 6NCL), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (Vp54 = major capsid protein; P1–P14 = penton and minor capsid proteins), copy, x, y, z (angstrom). Select all points labelled Vp54. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 3.5 Å（二十面体平均）。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-6NCL" }, { "id": "N-FA-ASM-T-6NCL", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every protein chain of the Paramecium bursaria chlorella virus 1 (PBCV-1) capsid (PDB 6NCL), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (Vp54 = major capsid protein; P1–P14 = penton and minor capsid proteins), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. In this capsid the major capsid protein Vp54 forms trimeric pseudo-hexameric capsomers, and the 12 pentamers at the vertices are formed by a different protein. What is the triangulation number T of the icosahedral shell?", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 3.5 Å（二十面体平均）。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-T-6NCL" }, { "id": "N-FA-QDES-6NCL", "family": "scattering_q_design", "ability": "design", "question": "The table lists the Cα centroid of every protein chain of the Paramecium bursaria chlorella virus 1 (PBCV-1) capsid (PDB 6NCL), expanded to the whole particle with the 60 deposited icosahedral operators; columns are component (Vp54 = major capsid protein; P1–P14 = penton and minor capsid proteins), copy, x, y, z (angstrom). Select all points labelled Vp54. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每条蛋白链一个 Cα 质心 × 60 个沉积的二十面体操作；冷冻电镜 3.5 Å（二十面体平均）。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-6NCL" }, { "id": "N-FA-QD-PEAK-C", "family": "qdot_optics", "ability": "inference", "question": "The XYZ file lists every atom of a model zinc-blende CdSe nanocrystal (no ligands; angstrom). Use the empirical CdSe sizing curve of Yu et al. (Chem. Mater. 2003): D = 1.6122e-9·λ⁴ − 2.6575e-6·λ³ + 1.6242e-3·λ² − 0.4277·λ + 41.57, with D the particle diameter in nm and λ the wavelength of the first excitonic absorption peak in nm (valid for 400–700 nm), and its extinction law ε = 5857·D^2.65 M⁻¹ cm⁻¹ at that peak. Take D as the largest distance between any two atoms of the supplied nanocrystal. Model conditions: the nanocrystal is an ideal spherical cut from bulk zinc-blende CdSe (assumed lattice constant 6.08 Å) without ligands, surface relaxation or shape anisotropy; the empirical curves above were calibrated by Yu et al. on real nanocrystals whose sizes were measured by TEM, and are applied here to this ideal particle. At what wavelength, in nm, is its first excitonic absorption peak?", "scope": "按论文经验曲线出题；纳米晶为本项目构建的模型（理想闪锌矿球形切割，a = 6.08 Å，无配体），不是实测结构。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-QD-PEAK-C" }, { "id": "N-FA-QD-EPS-E", "family": "qdot_optics", "ability": "inference", "question": "The XYZ file lists every atom of a model zinc-blende CdSe nanocrystal (no ligands; angstrom). Use the empirical CdSe sizing curve of Yu et al. (Chem. Mater. 2003): D = 1.6122e-9·λ⁴ − 2.6575e-6·λ³ + 1.6242e-3·λ² − 0.4277·λ + 41.57, with D the particle diameter in nm and λ the wavelength of the first excitonic absorption peak in nm (valid for 400–700 nm), and its extinction law ε = 5857·D^2.65 M⁻¹ cm⁻¹ at that peak. Take D as the largest distance between any two atoms of the supplied nanocrystal. Model conditions: the nanocrystal is an ideal spherical cut from bulk zinc-blende CdSe (assumed lattice constant 6.08 Å) without ligands, surface relaxation or shape anisotropy; the empirical curves above were calibrated by Yu et al. on real nanocrystals whose sizes were measured by TEM, and are applied here to this ideal particle. What is its molar extinction coefficient at the first excitonic peak, in units of 10⁵ M⁻¹ cm⁻¹?", "scope": "按论文经验曲线出题；纳米晶为本项目构建的模型（理想闪锌矿球形切割，a = 6.08 Å，无配体），不是实测结构。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "1e5 M^-1 cm^-1" }, "inputs_same_as": "FA-QD-EPS-E" }, { "id": "N-FA-QD-CONC-B", "family": "qdot_optics", "ability": "inference", "question": "The XYZ file lists every atom of a model zinc-blende CdSe nanocrystal (no ligands; angstrom). Use the empirical CdSe sizing curve of Yu et al. (Chem. Mater. 2003): D = 1.6122e-9·λ⁴ − 2.6575e-6·λ³ + 1.6242e-3·λ² − 0.4277·λ + 41.57, with D the particle diameter in nm and λ the wavelength of the first excitonic absorption peak in nm (valid for 400–700 nm), and its extinction law ε = 5857·D^2.65 M⁻¹ cm⁻¹ at that peak. Take D as the largest distance between any two atoms of the supplied nanocrystal. Model conditions: the nanocrystal is an ideal spherical cut from bulk zinc-blende CdSe (assumed lattice constant 6.08 Å) without ligands, surface relaxation or shape anisotropy; the empirical curves above were calibrated by Yu et al. on real nanocrystals whose sizes were measured by TEM, and are applied here to this ideal particle. A dilute solution of these nanocrystals has an absorbance of 0.25 at the first excitonic peak in a 1.0 cm cuvette. What is the nanocrystal concentration, in µM (Beer–Lambert law)?", "scope": "按论文经验曲线出题；纳米晶为本项目构建的模型（理想闪锌矿球形切割，a = 6.08 Å，无配体），不是实测结构。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "uM" }, "inputs_same_as": "FA-QD-CONC-B" }, { "id": "N-FA-XD-WAVE-MOF5", "family": "diffraction_design", "ability": "design", "question": "The table lists every atom of one conventional cubic cell of MOF-5 (Zn4O(BDC)3, COD 1516287). Use the kinematic structure factor with atomic numbers as angle-independent weights and first-order Bragg diffraction; the relevant peak is the lowest-angle reflection with non-zero intensity. Weights: C = 6, H = 1, O = 8, Zn = 30. You must choose the X-ray wavelength that places this lowest-angle reflection with non-zero intensity exactly at 2θ = 5.00°. What wavelength, in Å, should you use?", "scope": "424 原子整胞；运动学模型、原子序数权重；X 射线谱线波长在题干给出；设计选择基于计算证据。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FA-XD-WAVE-MOF5" }, { "id": "N-FA-QDES-1AON", "family": "scattering_q_design", "ability": "design", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the GroEL–GroES–(ADP)7 chaperonin complex, all 21 chains of PDB 1AON (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每残基一个点（Cα）；晶体结构 3.0 Å；不代表溶液中的构象柔性。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-1AON" }, { "id": "N-FA-QDES-1KX5", "family": "scattering_q_design", "ability": "design", "question": "The XYZ file lists one point per residue (protein Cα as C, DNA phosphorus as P) of the nucleosome core particle NCP147, PDB 1KX5 (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每残基一个点（蛋白 Cα、DNA P）；晶体结构 1.94 Å；组蛋白尾部位置取沉积模型。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-1KX5" }, { "id": "N-FA-QDES-1A34", "family": "scattering_q_design", "ability": "design", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco mosaic virus capsid: the deposited copy of PDB 1A34 expanded with its 60 icosahedral operators (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：衣壳蛋白 Cα × 60 个沉积的二十面体操作；RNA 未包含。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-1A34" }, { "id": "N-FA-VX-SPACING-561", "family": "vortex_geometry", "ability": "perception", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the applied magnetic field (56.1 G = 5.61 mT) reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. What is the vortex lattice spacing (centre-to-centre distance between neighbouring vortices), in nm?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-VX-SPACING-561" }, { "id": "N-FA-VX-DENSITY-1173", "family": "vortex_geometry", "ability": "perception", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the applied magnetic field (117.3 G = 11.73 mT) reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. How many vortices are there per square micrometre (areal vortex density)?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "um^-2" }, "inputs_same_as": "FA-VX-DENSITY-1173" }, { "id": "N-FA-VX-SPACING-BSCCO", "family": "vortex_geometry", "ability": "perception", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the measured vortex lattice constant (0.855 μm) reported by Schaefermeier et al. (arXiv:2602.13060; BSCCO-2212, scanning NV magnetometry at 71 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. What is the vortex lattice spacing (centre-to-centre distance between neighbouring vortices), in nm?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-VX-SPACING-BSCCO" }, { "id": "N-FA-VX-FIELD-BSCCO", "family": "vortex_inference", "ability": "inference", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the measured vortex lattice constant (0.855 μm) reported by Schaefermeier et al. (arXiv:2602.13060; BSCCO-2212, scanning NV magnetometry at 71 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. Each vortex carries one superconducting flux quantum Φ0 = h/(2e) = 2.0678 × 10⁻¹⁵ Wb. What is the magnetic induction B inside the superconductor that produces this lattice, in mT?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "mT" }, "inputs_same_as": "FA-VX-FIELD-BSCCO" }, { "id": "N-FA-VX-FIELD-508", "family": "vortex_inference", "ability": "inference", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the applied magnetic field (50.8 G = 5.08 mT) reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. Each vortex carries one superconducting flux quantum Φ0 = h/(2e) = 2.0678 × 10⁻¹⁵ Wb. What is the magnetic induction B inside the superconductor that produces this lattice, in mT?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "mT" }, "inputs_same_as": "FA-VX-FIELD-508" }, { "id": "N-FA-VX-FLUX-1887", "family": "vortex_inference", "ability": "inference", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the applied magnetic field (188.7 G = 18.87 mT) reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. The magnetic induction inside the superconductor is B = 18.87 mT. How much magnetic flux does each vortex carry, in units of 10⁻¹⁵ Wb?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "1e-15 Wb" }, "inputs_same_as": "FA-VX-FLUX-1887" }, { "id": "N-FA-VX-SANS-1173", "family": "vortex_inference", "ability": "inference", "question": "The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor in a perpendicular magnetic field. Model conditions: the only measured input is the applied magnetic field (117.3 G = 11.73 mT) reported by Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K); the vortices form an ideal triangular lattice with exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an arbitrary orientation. In a small-angle neutron scattering experiment on this lattice, at what scattering vector q (q = 4π sinθ/λ) does the first-order Bragg peak of the vortex lattice appear, in μm⁻¹?", "scope": "按论文实测磁场（或实测晶格常数）构建的理想三角涡旋晶格模型（约 97 个涡旋，确定性旋转）；不是实测涡旋位置。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "um^-1" }, "inputs_same_as": "FA-VX-SANS-1173" }, { "id": "N-FA-CH-PITCH-R5011", "family": "cholesteric_geometry", "ability": "perception", "question": "The file lists the director (unit vector of average molecular orientation, n equivalent to −n) at sites along the helix axis of a model cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz. Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. What is the helical pitch p (the distance along the helix axis over which the director rotates by 360°), in nm?", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-CH-PITCH-R5011" }, { "id": "N-FA-CH-PITCH-LRCD", "family": "cholesteric_geometry", "ability": "perception", "question": "The file lists the director (unit vector of average molecular orientation, n equivalent to −n) at sites along the helix axis of a model cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz. Model conditions: the only measured input is the reflection wavelength reported by Dinc et al. (Org. Chem. Front. 2024) for this cholesteric polymer coating, converted to a pitch with the paper's average refractive index of 1.6; the director twists uniformly about a straight helix axis with no defects, which is the idealization behind the paper's relation λ = n·p. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. What is the helical pitch p (the distance along the helix axis over which the director rotates by 360°), in nm?", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-CH-PITCH-LRCD" }, { "id": "N-FA-CH-LAMBDA-R5011", "family": "cholesteric_optics", "ability": "inference", "question": "The file lists the director (unit vector of average molecular orientation, n equivalent to −n) at sites along the helix axis of a model cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz. Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. At normal incidence, what is the central wavelength λc of the selective (Bragg) reflection band, in nm? Use the average refractive index (ne + no)/2 of the host and its birefringence ne − no.", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-CH-LAMBDA-R5011" }, { "id": "N-FA-CH-BAND-R5011", "family": "cholesteric_optics", "ability": "inference", "question": "The file lists the director (unit vector of average molecular orientation, n equivalent to −n) at sites along the helix axis of a model cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz. Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. At normal incidence, what is the width Δλ of the selective (Bragg) reflection band, in nm? Use the average refractive index (ne + no)/2 of the host and its birefringence ne − no.", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-CH-BAND-R5011" }, { "id": "N-FA-CH-HTP-S5011", "family": "cholesteric_optics", "ability": "inference", "question": "The file lists the director (unit vector of average molecular orientation, n equivalent to −n) at sites along the helix axis of a model cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz. Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis (ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the idealization behind the paper's relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. The film contains 2.57 wt% of the chiral dopant. What is the helical twisting power HTP = 1/(p·c) of the dopant in this host (c as a weight fraction), in μm⁻¹?", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "um^-1" }, "inputs_same_as": "FA-CH-HTP-S5011" }, { "id": "N-FA-CH-LAMBDA-RRCD", "family": "cholesteric_optics", "ability": "inference", "question": "The file lists the director (unit vector of average molecular orientation, n equivalent to −n) at sites along the helix axis of a model cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz. Model conditions: the only measured input is the reflection wavelength reported by Dinc et al. (Org. Chem. Front. 2024) for this cholesteric polymer coating, converted to a pitch with the paper's average refractive index of 1.6; the director twists uniformly about a straight helix axis with no defects, which is the idealization behind the paper's relation λ = n·p. Each file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis. At normal incidence, what is the central wavelength λc of the selective (Bragg) reflection band, in nm? Use the average refractive index 1.6.", "scope": "按论文参数构建的理想胆甾螺旋指向矢场（每 5 nm 一点，1.5 μm，确定性取向）；不是实测结构；模型反射与实测相差约 1–2%。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "nm" }, "inputs_same_as": "FA-CH-LAMBDA-RRCD" }, { "id": "N-FA-PEAK-RUTILE", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of rutile (TiO2, COD 9004141). Use the kinematic structure factor with atomic numbers as angle-independent weights (O = 8, Ti = 22). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规晶胞（四方 P4₂/mnm）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-RUTILE" }, { "id": "N-FA-PEAK-ZNO", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of zincite (ZnO, COD 2300112). Use the kinematic structure factor with atomic numbers as angle-independent weights (O = 8, Zn = 30). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规晶胞（六方 P6₃mc）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-ZNO" }, { "id": "N-FA-PEAK-QUARTZ", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of alpha-quartz (SiO2, COD 5000035). Use the kinematic structure factor with atomic numbers as angle-independent weights (O = 8, Si = 14). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规晶胞（三方 P3₂21）按 CIF 全部对称操作展开；1/3、2/3 等特殊位置写作 0.3333 时取精确分数；运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-QUARTZ" }, { "id": "N-FA-ASM-EXT-1RYP", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the yeast 20S proteasome, all 28 chains of PDB 1RYP (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 1.9 Å；不代表溶液中的构象柔性。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-1RYP" }, { "id": "N-FA-ASM-RG-1RYP", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the yeast 20S proteasome, all 28 chains of PDB 1RYP (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 1.9 Å；不代表溶液中的构象柔性。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-1RYP" }, { "id": "N-FA-ASM-EXT-1STM", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite panicum mosaic virus capsid: the five deposited chains of PDB 1STM expanded with the 12 operators of its biological assembly (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：衣壳蛋白 Cα，按生物组装体的对称操作展开；RNA 未包含。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-1STM" }, { "id": "N-FA-ASM-RG-1STM", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite panicum mosaic virus capsid: the five deposited chains of PDB 1STM expanded with the 12 operators of its biological assembly (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：衣壳蛋白 Cα，按生物组装体的对称操作展开；RNA 未包含。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-1STM" }, { "id": "N-FA-ASM-EXT-2BUK", "family": "assembly_extent", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco necrosis virus capsid: the deposited chain of PDB 2BUK expanded with the 60 operators of its biological assembly (angstrom). Select all supplied points. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：衣壳蛋白 Cα × 60 个生物组装体操作；RNA 与钙离子未包含。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-2BUK" }, { "id": "N-FA-ASM-RG-2BUK", "family": "assembly_rg", "ability": "perception", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco necrosis virus capsid: the deposited chain of PDB 2BUK expanded with the 60 operators of its biological assembly (angstrom). Select all supplied points. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：衣壳蛋白 Cα × 60 个生物组装体操作；RNA 与钙离子未包含。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-2BUK" }, { "id": "N-FA-ASM-GUIN-1RYP", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists one point per residue of the yeast 20S proteasome (PDB 1RYP). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.15 nm⁻¹?", "scope": "约简表示：每残基一个点（Cα）；晶体结构 1.9 Å；不代表溶液中的构象柔性。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-GUIN-1RYP" }, { "id": "N-FA-ASM-GUIN-1STM", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists the capsid-protein Cα atoms (60 copies) of the satellite panicum mosaic virus capsid (PDB 1STM). Treat each supplied point as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.12 nm⁻¹?", "scope": "约简表示：衣壳蛋白 Cα，按生物组装体的对称操作展开；RNA 未包含。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-GUIN-1STM" }, { "id": "N-FA-DEB-1RYP", "family": "debye_intensity", "ability": "inference", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the yeast 20S proteasome, all 28 chains of PDB 1RYP (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.300 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每残基一个点（Cα）；晶体结构 1.9 Å；不代表溶液中的构象柔性。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-DEB-1RYP" }, { "id": "N-FA-DEB-2BUK", "family": "debye_intensity", "ability": "inference", "question": "The XYZ file lists the capsid-protein Cα atoms of the complete satellite tobacco necrosis virus capsid: the deposited chain of PDB 2BUK expanded with the 60 operators of its biological assembly (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.250 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：衣壳蛋白 Cα × 60 个生物组装体操作；RNA 与钙离子未包含。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-DEB-2BUK" }, { "id": "N-FA-QDES-1RYP", "family": "scattering_q_design", "ability": "design", "question": "The XYZ file lists one point per residue (protein Cα written as C) of the yeast 20S proteasome, all 28 chains of PDB 1RYP (angstrom). Select all supplied points. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每残基一个点（Cα）；晶体结构 1.9 Å；不代表溶液中的构象柔性。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-1RYP" }, { "id": "N-FA-ASM-T-1STM", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of each capsid-protein copy of the satellite panicum mosaic virus capsid (PDB 1STM), generated with the operators of its biological assembly; columns are component, copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the triangulation number T of the icosahedral shell formed by CP?", "scope": "约简表示：衣壳蛋白 Cα，按生物组装体的对称操作展开；RNA 未包含。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-T-1STM" }, { "id": "N-FA-ASM-CAPS-2BUK", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of each capsid-protein copy of the satellite tobacco necrosis virus capsid (PDB 2BUK), generated with the 60 operators of its biological assembly; columns are component, copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the total number of capsomers (pentamers plus hexamers) in the shell formed by CP?", "scope": "约简表示：衣壳蛋白 Cα × 60 个生物组装体操作；RNA 与钙离子未包含。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-CAPS-2BUK" }, { "id": "N-FA-ASM-EXT-1CWP", "family": "assembly_extent", "ability": "perception", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Select all points labelled CP. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-1CWP" }, { "id": "N-FA-ASM-RG-1CWP", "family": "assembly_rg", "ability": "perception", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Select all points labelled CP. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-1CWP" }, { "id": "N-FA-ASM-EXT-1SVA", "family": "assembly_extent", "ability": "perception", "question": "The table lists the Cα centroid of every VP1 chain of the simian virus 40 capsid (PDB 1SVA), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (VP1), copy, x, y, z (angstrom). Select all points labelled VP1. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每条 VP1 链一个 Cα 质心 × 60 个操作；VP2/VP3 与 DNA 未包含；晶体结构 3.1 Å。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-1SVA" }, { "id": "N-FA-ASM-RG-1SVA", "family": "assembly_rg", "ability": "perception", "question": "The table lists the Cα centroid of every VP1 chain of the simian virus 40 capsid (PDB 1SVA), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (VP1), copy, x, y, z (angstrom). Select all points labelled VP1. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每条 VP1 链一个 Cα 质心 × 60 个操作；VP2/VP3 与 DNA 未包含；晶体结构 3.1 Å。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-1SVA" }, { "id": "N-FA-ASM-EXT-2FT1", "family": "assembly_extent", "ability": "perception", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Select all points labelled gp5. What is the largest distance between any two of the selected points, in nanometres?", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-EXT-2FT1" }, { "id": "N-FA-ASM-RG-2FT1", "family": "assembly_rg", "ability": "perception", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Select all points labelled gp5. What is the equal-weight radius of gyration of the selected points (every point weighted equally), in nanometres?", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "nm" }, "inputs_same_as": "FA-ASM-RG-2FT1" }, { "id": "N-FA-DEB-1CWP", "family": "debye_intensity", "ability": "inference", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Select all points labelled CP. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.160 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-DEB-1CWP" }, { "id": "N-FA-QDES-1CWP", "family": "scattering_q_design", "ability": "design", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Select all points labelled CP. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-1CWP" }, { "id": "N-FA-DEB-1SVA", "family": "debye_intensity", "ability": "inference", "question": "The table lists the Cα centroid of every VP1 chain of the simian virus 40 capsid (PDB 1SVA), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (VP1), copy, x, y, z (angstrom). Select all points labelled VP1. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.090 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每条 VP1 链一个 Cα 质心 × 60 个操作；VP2/VP3 与 DNA 未包含；晶体结构 3.1 Å。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-DEB-1SVA" }, { "id": "N-FA-QDES-1SVA", "family": "scattering_q_design", "ability": "design", "question": "The table lists the Cα centroid of every VP1 chain of the simian virus 40 capsid (PDB 1SVA), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (VP1), copy, x, y, z (angstrom). Select all points labelled VP1. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每条 VP1 链一个 Cα 质心 × 60 个操作；VP2/VP3 与 DNA 未包含；晶体结构 3.1 Å。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-1SVA" }, { "id": "N-FA-DEB-2FT1", "family": "debye_intensity", "ability": "inference", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Select all points labelled gp5. Treat each selected point as an identical point scatterer (no form factor, no solvent). What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at q = 0.065 nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-DEB-2FT1" }, { "id": "N-FA-QDES-2FT1", "family": "scattering_q_design", "ability": "design", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Select all points labelled gp5. Treat each selected point as an identical point scatterer (no form factor, no solvent). A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity I(q)/I(0) of the selected points first falls to 0.50. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) does I(q)/I(0) first reach 0.50? Compute the intensity exactly from all point pairs.", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "nm^-1" }, "inputs_same_as": "FA-QDES-2FT1" }, { "id": "N-FA-ASM-T-1CWP", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the triangulation number T of the icosahedral shell formed by CP?", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-T-1CWP" }, { "id": "N-FA-ASM-CAPS-1CWP", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the total number of capsomers (pentamers plus hexamers) in the shell formed by CP?", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-CAPS-1CWP" }, { "id": "N-FA-ASM-HEX-1CWP", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every capsid-protein chain of the cowpea chlorotic mottle virus capsid (PDB 1CWP), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (CP), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the number of hexameric capsomers (hexons) in the shell formed by CP?", "scope": "约简表示：每条衣壳蛋白链一个 Cα 质心 × 60 个操作；RNA 未包含；晶体结构 3.2 Å。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-HEX-1CWP" }, { "id": "N-FA-ASM-T-2FT1", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the triangulation number T of the icosahedral shell formed by gp5?", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-T-2FT1" }, { "id": "N-FA-ASM-HEX-2FT1", "family": "capsid_architecture", "ability": "inference", "question": "The table lists the Cα centroid of every gp5 chain of the mature bacteriophage HK97 head (Head II, PDB 2FT1), expanded to the whole particle with the 60 operators of its biological assembly; columns are component (gp5), copy, x, y, z (angstrom). Each row is one copy of a protein, labelled by component. What is the number of hexameric capsomers (hexons) in the shell formed by gp5?", "scope": "约简表示：每条 gp5 链一个 Cα 质心 × 60 个操作；门户顶点的局部不对称未体现；晶体结构 3.9 Å。", "response_format": { "value": "one number rounded to 0 decimals", "unit": "" }, "inputs_same_as": "FA-ASM-HEX-2FT1" }, { "id": "N-FA-ROT-7029-111", "family": "rotational_line", "ability": "inference", "question": "The supplied XYZ is the DFTB3+MBD-optimized geometry of QM7-X molecule 7029 (C4H8N2S, 15 atoms, angstrom); rows are counted from 1 after the two header lines. Model conditions: a rigid rotor at exactly the supplied geometry (no vibrational averaging, no centrifugal distortion); masses of the most abundant isotopes: C 12.000000 u, H 1.007825 u, N 14.003074 u, S 31.972071 u; rotational constants A ≥ B ≥ C are h/(8π²I) with I_a ≤ I_b ≤ I_c the principal moments of inertia about the centre of mass; h = 6.62607015×10⁻³⁴ J s, 1 u = 1.66053906660×10⁻²⁷ kg. Predict the frequency of the J_KaKc = 1_11 ← 0_00 rotational transition of this molecule, in MHz.", "scope": "单一构象的刚性转子（QM7-X 为 DFTB3+MBD 优化几何，SAMPL9 为挑战赛提供的 3D 结构）；坐标原样；同位素质量与常数见题干；不含振动平均与离心畸变。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "MHz" }, "inputs_same_as": "FA-ROT-7029-111" }, { "id": "N-FA-ROT-G9-101", "family": "rotational_line", "ability": "inference", "question": "The supplied XYZ is guest G9 ((3-hydroxy-1-adamantyl)ammonium) of the SAMPL9 WP6 host–guest challenge, one 3D structure (30 atoms, angstrom); rows are counted from 1 after the two header lines. Model conditions: a rigid rotor at exactly the supplied geometry (no vibrational averaging, no centrifugal distortion); masses of the most abundant isotopes: C 12.000000 u, H 1.007825 u, N 14.003074 u, O 15.994915 u; rotational constants A ≥ B ≥ C are h/(8π²I) with I_a ≤ I_b ≤ I_c the principal moments of inertia about the centre of mass; h = 6.62607015×10⁻³⁴ J s, 1 u = 1.66053906660×10⁻²⁷ kg. Predict the frequency of the J_KaKc = 1_01 ← 0_00 rotational transition of this molecule, in MHz.", "scope": "单一构象的刚性转子（QM7-X 为 DFTB3+MBD 优化几何，SAMPL9 为挑战赛提供的 3D 结构）；坐标原样；同位素质量与常数见题干；不含振动平均与离心畸变。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "MHz" }, "inputs_same_as": "FA-ROT-G9-101" }, { "id": "N-FA-ROT-G2-110", "family": "rotational_line", "ability": "inference", "question": "The supplied XYZ is guest G2 (4-(1,1-dimethylpiperidin-1-ium-4-yl)-1,1-dimethyl-piperidin-1-ium) of the SAMPL9 WP6 host–guest challenge, one 3D structure (46 atoms, angstrom); rows are counted from 1 after the two header lines. Model conditions: a rigid rotor at exactly the supplied geometry (no vibrational averaging, no centrifugal distortion); masses of the most abundant isotopes: C 12.000000 u, H 1.007825 u, N 14.003074 u; rotational constants A ≥ B ≥ C are h/(8π²I) with I_a ≤ I_b ≤ I_c the principal moments of inertia about the centre of mass; h = 6.62607015×10⁻³⁴ J s, 1 u = 1.66053906660×10⁻²⁷ kg. Predict the frequency of the J_KaKc = 1_10 ← 0_00 rotational transition of this molecule, in MHz.", "scope": "单一构象的刚性转子（QM7-X 为 DFTB3+MBD 优化几何，SAMPL9 为挑战赛提供的 3D 结构）；坐标原样；同位素质量与常数见题干；不含振动平均与离心畸变。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "MHz" }, "inputs_same_as": "FA-ROT-G2-110" }, { "id": "N-FA-DIST-6LYZ-SS30", "family": "named_bond_distance", "ability": "perception", "question": "The excerpt gives the SSBOND record and the ATOM records of Cys30 and Cys115 of hen egg-white lysozyme (PDB 6LYZ, chain A), copied unchanged (angstrom). In this supplied structure, atoms SG(Cys30) and SG(Cys115) form the disulfide bridge listed in the SSBOND record. What is this bond length?", "scope": "6LYZ 晶体结构两个半胱氨酸；只测 SG–SG 距离，不据此单独判定成键状态。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "angstrom" }, "inputs_same_as": "FA-DIST-6LYZ-SS30" }, { "id": "N-FA-DIST-1CRN-SS16", "family": "named_bond_distance", "ability": "perception", "question": "The excerpt gives the SSBOND record and the ATOM records of Cys16 and Cys26 of crambin (PDB 1CRN, chain A), copied unchanged (angstrom). In this supplied structure, atoms SG(Cys16) and SG(Cys26) form the disulfide bridge listed in the SSBOND record. What is this bond length?", "scope": "1CRN 晶体结构两个半胱氨酸；只测 SG–SG 距离，不据此单独判定成键状态。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "angstrom" }, "inputs_same_as": "FA-DIST-1CRN-SS16" }, { "id": "N-FA-DIST-WP6-C20O22", "family": "named_bond_distance", "ability": "perception", "question": "The supplied XYZ is one WP6 (carboxylated pillar[6]arene, all twelve carboxyl groups deprotonated) host conformer from the SAMPL9 host–guest challenge (150 atoms, angstrom); rows are counted from 1 after the two header lines. In this supplied structure, atoms C20 (row 20) and O22 (row 22) form the delocalized C–O bond of a carboxylate group (C20 is the carboxylate carbon COO⁻, O22 one of its two terminal oxygens). What is this bond length?", "scope": "SAMPL9 WP6 主体单一构象；只测该结构中的键长，不据此判断键级。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "angstrom" }, "inputs_same_as": "FA-DIST-WP6-C20O22" }, { "id": "N-FA-PEAK-SI", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of silicon (Si, COD 9008565). Use the kinematic structure factor with atomic numbers as angle-independent weights (Si = 14). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-SI" }, { "id": "N-FA-PEAK-DIAMOND", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of diamond (C, COD 9008564). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-DIAMOND" }, { "id": "N-FA-GUIN-1UBQ", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists every non-hydrogen atom of ubiquitin (PDB 1UBQ, chains A). Treat each supplied atom as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.50 nm⁻¹?", "scope": "等权点散射体；非实测 SAXS。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-GUIN-1UBQ" }, { "id": "N-FA-GUIN-1CRN", "family": "guinier_intensity", "ability": "inference", "question": "The XYZ file lists every non-hydrogen atom of crambin (PDB 1CRN, chains A). Treat each supplied atom as an identical point scatterer. In the Guinier approximation (which applies at this q), what is the normalized small-angle scattering intensity I(q)/I(0) at q = 0.50 nm⁻¹?", "scope": "等权点散射体；非实测 SAXS。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-GUIN-1CRN" }, { "id": "N-FA-FRET-1BNA", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1BNA (B-DNA dodecamer (Drew–Dickerson)), copied unchanged. Model a FRET donor as a point at atom C1' of nucleotide Dc1 and an acceptor as a point at atom C1' of nucleotide Dg12. Assume a Förster radius R0 = 3.50 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针；R0 为题设值；不代表真实染料位置。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "FA-FRET-1BNA" }, { "id": "N-FC-BNP002-1UBQ", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ lists the 76 Cα atoms of ubiquitin (PDB 1UBQ, chain A), one point per residue (angstrom). Compute the equal-weight radius of gyration of all supplied sites: Rg = sqrt(sum_i ||ri-centroid||^2 / N). Do not use mass weights. Choose the correct value (angstrom, four decimals).", "scope": "PDB 1UBQ 链 A 的全部 Cα 位点（76 个，等权点）；坐标单位 Å；只计算该文件的点集，不做全原子或溶液构象推断。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-BNP002-1UBQ" }, { "id": "N-FC-BNP002-1CRN", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ lists the 46 Cα atoms of crambin (PDB 1CRN, chain A), one point per residue (angstrom). Compute the equal-weight radius of gyration of all supplied sites: Rg = sqrt(sum_i ||ri-centroid||^2 / N). Do not use mass weights. Choose the correct value (angstrom, four decimals).", "scope": "PDB 1CRN 链 A 的全部 Cα 位点（46 个，等权点）；坐标单位 Å；只计算该文件的点集，不做全原子或溶液构象推断。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-BNP002-1CRN" }, { "id": "N-FC-BNP001-1CRN", "family": "extent_choice_v2", "ability": "perception", "question": "The supplied XYZ lists the 46 Cα atoms of crambin (PDB 1CRN, chain A), one point per residue (angstrom). For the supplied finite point set, compute the maximum Euclidean distance over all unordered pairs. Choose the correct value (angstrom, four decimals).", "scope": "PDB 1CRN 链 A 的全部 Cα 位点（46 个，等权点）；坐标单位 Å；只计算该文件的点集，不做全原子或溶液构象推断。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "angstrom" }, "inputs_same_as": "FC-BNP001-1CRN" }, { "id": "N-FA-HBG-TWO-OO", "family": "hbond_geometry", "ability": "perception", "question": "The supplied XYZ is conformer TWO of 3-hydroxy-2-butenamide (enol form, hydroxyl toward the amide carbonyl), a computed structure from Altun, Bleda & Trindle (2021) (14 atoms, angstrom). In this conformer, O6, the hydroxyl oxygen (OH), is covalently bonded to H5, and O14, the carbonyl oxygen (C=O), is the candidate hydrogen-bond acceptor (rows 6, 5 and 14, counted from 1 after the two XYZ header lines). What is the donor–acceptor distance O6···O14?", "scope": "论文 SI 中的单一计算构象（坐标原样）；只测几何量，不据此判断氢键强弱或能量。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "angstrom" }, "inputs_same_as": "FA-HBG-TWO-OO" }, { "id": "N-FA-HBG-FIVE-HN", "family": "hbond_geometry", "ability": "perception", "question": "The supplied XYZ is conformer FIVE of 3-hydroxy-2-butenamide, a computed structure from Altun, Bleda & Trindle (2021) (14 atoms, angstrom). In this conformer, O5, the hydroxyl oxygen (OH), is covalently bonded to H4, and N11, the amide NH2 nitrogen, is the candidate hydrogen-bond acceptor (rows 5, 4 and 11, counted from 1 after the two XYZ header lines). What is the hydrogen–acceptor distance H4···N11?", "scope": "论文 SI 中的单一计算构象（坐标原样）；只测几何量，不据此判断氢键强弱或能量。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "angstrom" }, "inputs_same_as": "FA-HBG-FIVE-HN" }, { "id": "N-FA-HBG-FOUR-ANG", "family": "hbond_geometry", "ability": "perception", "question": "The supplied XYZ is conformer FOUR of 3-hydroxy-2-butenamide, a computed structure from Altun, Bleda & Trindle (2021) (14 atoms, angstrom). In this conformer, N3, the amide NH2 nitrogen, is covalently bonded to H5, and O13, the hydroxyl oxygen (OH), is the candidate hydrogen-bond acceptor (rows 3, 5 and 13, counted from 1 after the two XYZ header lines). What is the N3–H5···O13 angle at the hydrogen H5?", "scope": "论文 SI 中的单一计算构象（坐标原样）；只测几何量，不据此判断氢键强弱或能量。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "degree" }, "inputs_same_as": "FA-HBG-FOUR-ANG" }, { "id": "N-FA-FP-QM7X-7040-D1", "family": "force_path_derivative", "ability": "inference", "question": "Structures A and B of the same molecule share atom order and one Cartesian frame (angstrom). The table gives the total PBE0+MBD force on every atom at B (eV/angstrom), with F_i = −∂E/∂r_i. Along the straight path r_i(λ) = r_i(A) + λ[r_i(B) − r_i(A)], what is dE/dλ at λ = 1 (that is, at B), in eV? Do not realign, mass-weight or normalize the displacement.", "scope": "QM7-X 分子 7040：A 为 DFTB3+MBD 优化结构，B 为配对位移结构 c1-d1；B 处 PBE0+MBD 总力；只问 λ=1 处方向导数。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "eV" }, "inputs_same_as": "FA-FP-QM7X-7040-D1" }, { "id": "N-FA-FP-QM7X-7040-D2", "family": "force_path_derivative", "ability": "inference", "question": "Structures A and B of the same molecule share atom order and one Cartesian frame (angstrom). The table gives the total PBE0+MBD force on every atom at B (eV/angstrom), with F_i = −∂E/∂r_i. Along the straight path r_i(λ) = r_i(B) + λ[r_i(A) − r_i(B)], which starts at B and moves toward A, what is dE/dλ at λ = 0 (that is, at B), in eV? Do not realign, mass-weight or normalize the displacement.", "scope": "QM7-X 分子 7040：A 为 DFTB3+MBD 优化结构，B 为配对位移结构 c1-d2；B 处 PBE0+MBD 总力；路径从 B 指向 A，只问 λ=0（即 B 处）方向导数。", "response_format": { "value": "one number rounded to 4 decimals", "unit": "eV" }, "inputs_same_as": "FA-FP-QM7X-7040-D2" }, { "id": "N-FA-PEAK-CU", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of copper (Cu, fcc, COD 5000216). Use the kinematic structure factor with atomic numbers as angle-independent weights (Cu = 29). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规立方晶胞对称展开；面心立方金属。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-CU" }, { "id": "N-FA-PEAK-FE", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of iron (alpha-Fe, bcc, COD 9000657). Use the kinematic structure factor with atomic numbers as angle-independent weights (Fe = 26). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规立方晶胞对称展开；体心立方金属。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-FE" }, { "id": "N-FA-PEAK-MG", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of magnesium (Mg, hcp, COD 9008506). Use the kinematic structure factor with atomic numbers as angle-independent weights (Mg = 12). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "六方晶胞对称展开；密排六方金属。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-MG" }, { "id": "N-FA-PEAK-ALNI", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cubic cell of aluminium nickel (AlNi, ordered B2 alloy, COD 9008802). Use the kinematic structure factor with atomic numbers as angle-independent weights (Al = 13, Ni = 28). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "常规立方晶胞对称展开；B2 有序合金。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-ALNI" }, { "id": "N-FA-PEAK-B5H9", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of pentaborane (B5H9, COD 1521678). Use the kinematic structure factor with atomic numbers as angle-independent weights (B = 5, H = 1). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "分子晶体，晶胞对称展开；只问几何，不判断成键类型。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-B5H9" }, { "id": "N-FA-PEAK-K2CUF4", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of potassium copper fluoride (K2CuF4, COD 1527502). Use the kinematic structure factor with atomic numbers as angle-independent weights (Cu = 29, F = 9, K = 19). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "晶胞对称展开；层状 Jahn–Teller 体系，只问最近壳层几何。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-K2CUF4" }, { "id": "N-FA-PEAK-MN2CO10", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of dimanganese decacarbonyl (Mn2(CO)10, COD 2103865). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, Mn = 25, O = 8). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "分子晶体，晶胞对称展开；只问几何，不判断金属–金属键。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-MN2CO10" }, { "id": "N-FA-PEAK-PARA-I", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of paracetamol form I (monoclinic, COD 2104364). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, H = 1, N = 7, O = 8). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "分子晶体，晶胞对称展开；多晶型之一。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-PARA-I" }, { "id": "N-FA-PEAK-PARA-II", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of paracetamol form II (orthorhombic, COD 2105052). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, H = 1, N = 7, O = 8). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "分子晶体，晶胞对称展开；与 I 型同化合物、不同堆积。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-PARA-II" }, { "id": "N-FA-PEAK-PENTACENE", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of pentacene (triclinic, COD 2012157). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, H = 1). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "分子晶体，晶胞对称展开；只问几何，不判断 π 堆积强弱。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-PENTACENE" }, { "id": "N-FA-PEAK-HAP", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of hydroxylapatite (Ca5(PO4)3OH, COD 1011242). Use the kinematic structure factor with atomic numbers as angle-independent weights (Ca = 20, O = 8, P = 15). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "晶胞对称展开；全占位条目。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-HAP" }, { "id": "N-FA-PEAK-ARAGONITE", "family": "first_diffraction_peak", "ability": "inference", "question": "The table lists every atom of one conventional cell (cell parameters in the first line of the table) of aragonite (CaCO3, COD 2100187). Use the kinematic structure factor with atomic numbers as angle-independent weights (C = 6, Ca = 20, O = 8). For radiation of wavelength 1.54060 Å and first-order Bragg diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?", "scope": "晶胞对称展开；文石型碳酸钙。 运动学模型、原子序数权重；Cu Kα。", "response_format": { "value": "one number rounded to 2 decimals", "unit": "degree" }, "inputs_same_as": "FA-PEAK-ARAGONITE" }, { "id": "N-EN-1A6M-TOR-2-PHI", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 1–3 of chain A from PDB entry 1A6M (sperm whale oxy-myoglobin, X-ray 1.0 Å), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Leu2, defined by atoms C(1)–N(2)–CA(2)–C(2), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 1–3 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "degree" }, "inputs_same_as": "EN-1A6M-TOR-2-PHI" }, { "id": "N-EN-1A6M-FRET-1-15", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1A6M (sperm whale oxy-myoglobin, X-ray 1.0 Å), copied unchanged. Model a FRET donor as a point at atom CA of Val1 and an acceptor as a point at atom CA of Ala15. Assume a Förster radius R0 = 2.00 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针（R0 为题设值）；不代表真实染料位置、连接臂或取向分布。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "EN-1A6M-FRET-1-15" }, { "id": "N-EN-1FHA-TOR-6-PHI", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 5–7 of chain A from PDB entry 1FHA (human H-chain ferritin, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Ser6, defined by atoms C(5)–N(6)–CA(6)–C(6), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 5–7 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "degree" }, "inputs_same_as": "EN-1FHA-TOR-6-PHI" }, { "id": "N-EN-1FHA-FRET-5-22", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1FHA (human H-chain ferritin, X-ray), copied unchanged. Model a FRET donor as a point at atom CA of Thr5 and an acceptor as a point at atom CA of Arg22. Assume a Förster radius R0 = 2.00 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针（R0 为题设值）；不代表真实染料位置、连接臂或取向分布。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "EN-1FHA-FRET-5-22" }, { "id": "N-EN-12E8-TOR-2-PHI", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 1–3 of chain H from PDB entry 12E8 (2E8 Fab fragment, heavy chain, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Val2, defined by atoms C(1)–N(2)–CA(2)–C(2), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 1–3 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "degree" }, "inputs_same_as": "EN-12E8-TOR-2-PHI" }, { "id": "N-EN-12E8-FRET-1-8", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain H of PDB entry 12E8 (2E8 Fab fragment, heavy chain, X-ray), copied unchanged. Model a FRET donor as a point at atom CA of Glu1 and an acceptor as a point at atom CA of Gly8. Assume a Förster radius R0 = 2.50 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针（R0 为题设值）；不代表真实染料位置、连接臂或取向分布。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "EN-12E8-FRET-1-8" }, { "id": "N-EN-1HHK-TOR-2-PHI", "family": "backbone_torsion", "ability": "perception", "question": "The excerpt contains residues 1–3 of chain A from PDB entry 1HHK (MHC class I HLA-A*0201 with peptide, heavy chain, X-ray), ATOM records copied unchanged (coordinates in angstrom). Compute the backbone torsion φ of Ser2, defined by atoms C(1)–N(2)–CA(2)–C(2), using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around the circle, starting from an arbitrary point.", "scope": "只含残基 1–3 的 ATOM 记录；无替代构象；按 IUPAC 符号约定。", "response_format": { "value": "one number rounded to 1 decimals", "unit": "degree" }, "inputs_same_as": "EN-1HHK-TOR-2-PHI" }, { "id": "N-EN-1HHK-FRET-1-7", "family": "fret_efficiency", "ability": "inference", "question": "The excerpt contains the ATOM records of chain A of PDB entry 1HHK (MHC class I HLA-A*0201 with peptide, heavy chain, X-ray), copied unchanged. Model a FRET donor as a point at atom CA of Gly1 and an acceptor as a point at atom CA of Tyr7. Assume a Förster radius R0 = 2.50 nm (orientation and spectral factors already included). What transfer efficiency does the Förster model predict?", "scope": "虚拟点探针（R0 为题设值）；不代表真实染料位置、连接臂或取向分布。", "response_format": { "value": "one number rounded to 3 decimals", "unit": "" }, "inputs_same_as": "EN-1HHK-FRET-1-7" } ], "teacher_answers": [ { "id": "FA-ANG-BCD", "family": "named_bond_angle", "family_version": "0.2.0", "ability": "perception", "correct_label": "D", "numeric_answer": { "value": "116.03", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "angle_at_adjacent_atom:O3-C4-C(row 3)", "value": "105.31", "reason": "测成相邻原子 C4 处的键角，而非题目指定的顶点 O3。", "is_correct": false, "absolute_error": "10.71511894383677" }, { "label": "B", "rule": "idealized_value", "value": "109.47", "reason": "直接套用理想杂化角 109.47（sp3 tetrahedral），没有测量这一构象。", "is_correct": false, "absolute_error": "6.55511894383677" }, { "label": "C", "rule": "angle_at_adjacent_atom:O3-C37-O(row 76)", "value": "111.70", "reason": "测成相邻原子 C37 处的键角，而非题目指定的顶点 O3。", "is_correct": false, "absolute_error": "4.32511894383677" }, { "label": "D", "rule": "correct", "value": "116.03", "reason": "按向量夹角公式在指定顶点计算；另以 atan2 实现复核。", "is_correct": true, "absolute_error": "0.00488105616323" } ], "excluded_candidates": [ { "rule": "supplement", "value": "63.97", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "triangle_angle_at_first_atom", "value": "31.69", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angle_at_adjacent_atom:O3-C4-C(row 5)", "value": "108.99", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angle_at_adjacent_atom:O3-C4-H(row 104)", "value": "111.78", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angle_at_adjacent_atom:O3-C37-C(row 38)", "value": "107.07", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angle_at_adjacent_atom:O3-C37-H(row 141)", "value": "108.77", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "bond_rule": "covalent radii sum × 1.2", "vertex_bonded_to_both": true, "acos_deg": 116.02511894383677, "atan2_deg": 116.02511894383677, "implementations_agree": true, "vertex_neighbors": [ [ 3, 36 ] ] }, "scales": { "input_nm": 1.5137884033113742, "reasoning_nm": 0.24233617146435238, "reasoning_definition": "指定三原子两两最大间距（局部 0.1–1 nm）" }, "source": "https://github.com/samplchallenges/SAMPL9/blob/22aa2df3a086f5f0ca49dab8f8d75e5e0305445b/host_guest/bCD/host_files/B-CD.pdb", "license": "SAMPL9 repository (MIT)", "legacy_qa": "CNP001", "input_hashes": { "assets/qa/BCD.xyz": "43ef359725d6380245f6d04a31188bb65cd0547a6acd2edf63c5bc30225321ed" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ANG-WP6", "family": "named_bond_angle", "family_version": "0.2.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "119.94", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "angle_at_adjacent_atom:C1-C3-C(row 6)", "value": "116.70", "reason": "测成相邻原子 C3 处的键角，而非题目指定的顶点 C1。", "is_correct": false, "absolute_error": "3.24467868829773" }, { "label": "B", "rule": "other_neighbor:C3-C1-O(row 12)", "value": "117.63", "reason": "顶点正确，但另一端选成与 C1 相连的 O(row 12)。", "is_correct": false, "absolute_error": "2.31467868829773" }, { "label": "C", "rule": "correct", "value": "119.94", "reason": "按向量夹角公式在指定顶点计算；另以 atan2 实现复核。", "is_correct": true, "absolute_error": "0.00467868829773" }, { "label": "D", "rule": "other_neighbor:O(row 12)-C1-C4", "value": "122.32", "reason": "顶点正确，但一端选成与 C1 相连的 O(row 12)。", "is_correct": false, "absolute_error": "2.37532131170227" } ], "excluded_candidates": [ { "rule": "idealized_value", "value": "120.00", "reason": "too close to the correct value" }, { "rule": "angle_at_adjacent_atom:C1-C4-H(row 7)", "value": "119.41", "reason": "too close to the correct value" }, { "rule": "supplement", "value": "60.06", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "triangle_angle_at_first_atom", "value": "30.17", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angle_at_adjacent_atom:C1-C3-C(row 9)", "value": "123.00", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angle_at_adjacent_atom:C1-C4-C(row 5)", "value": "122.24", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "bond_rule": "covalent radii sum × 1.2", "vertex_bonded_to_both": true, "acos_deg": 119.94467868829773, "atan2_deg": 119.94467868829773, "implementations_agree": true, "vertex_neighbors": [ [ 2, 3, 11 ] ] }, "scales": { "input_nm": 1.8273362306920968, "reasoning_nm": 0.2445951348657614, "reasoning_definition": "指定三原子两两最大间距（局部 0.1–1 nm）" }, "source": "https://github.com/samplchallenges/SAMPL9/blob/22aa2df3a086f5f0ca49dab8f8d75e5e0305445b/host_guest/WP6/host_files/WP6.pdb", "license": "SAMPL9 repository (MIT)", "legacy_qa": "CNP002", "input_hashes": { "assets/qa/WP6.xyz": "b4338f98c9bcd0743062a2c0c733bd37a6e3ccf87d5e9b0ed2d127eb034d68a0" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ANG-DMBCD", "family": "named_bond_angle", "family_version": "0.2.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "107.62", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "triangle_angle_at_first_atom", "value": "36.14", "reason": "把三角形 C3–O2–CH3-C45 的顶点错放在 C3 上。", "is_correct": false, "absolute_error": "71.47827103555409" }, { "label": "B", "rule": "correct", "value": "107.62", "reason": "按向量夹角公式在指定顶点计算；另以 atan2 实现复核。", "is_correct": true, "absolute_error": "0.00172896444591" }, { "label": "C", "rule": "idealized_value", "value": "109.47", "reason": "直接套用理想杂化角 109.47（sp3 tetrahedral），没有测量这一构象。", "is_correct": false, "absolute_error": "1.85172896444591" }, { "label": "D", "rule": "angle_at_adjacent_atom:O2-C3-H(row 145)", "value": "110.93", "reason": "测成相邻原子 C3 处的键角，而非题目指定的顶点 O2。", "is_correct": false, "absolute_error": "3.31172896444591" } ], "excluded_candidates": [ { "rule": "angle_at_adjacent_atom:O2-C3-C(row 4)", "value": "108.33", "reason": "too close to the correct value" }, { "rule": "supplement", "value": "72.38", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angle_at_adjacent_atom:O2-C3-C(row 2)", "value": "109.60", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angle_at_adjacent_atom:O2-CH3-C45-H(row 95)", "value": "109.50", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angle_at_adjacent_atom:O2-CH3-C45-H(row 96)", "value": "109.47", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angle_at_adjacent_atom:O2-CH3-C45-H(row 97)", "value": "109.49", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "bond_rule": "covalent radii sum × 1.2", "vertex_bonded_to_both": true, "acos_deg": 107.61827103555409, "atan2_deg": 107.61827103555409, "implementations_agree": true, "vertex_neighbors": [ [ 2, 44 ] ] }, "scales": { "input_nm": 1.8011477618452076, "reasoning_nm": 0.23068359282792522, "reasoning_definition": "指定三原子两两最大间距（局部 0.1–1 nm）" }, "source": "https://github.com/samplchallenges/SAMPL9/blob/22aa2df3a086f5f0ca49dab8f8d75e5e0305445b/host_guest/bCD/host_files/H26DM-B-CD.pdb", "license": "SAMPL9 repository (MIT)", "legacy_qa": "CNP006", "input_hashes": { "assets/qa/DMBCD.xyz": "02843472cec8e7c5d9f48844b1940ec4d4aa44fb37c18fb113ea34064ede4451" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-TOR-1CRN-G20", "family": "backbone_torsion", "family_version": "0.2.0", "ability": "perception", "correct_label": "A", "numeric_answer": { "value": "106.3", "unit": "degree", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "106.3", "reason": "IUPAC 符号约定的二面角；法向量与投影两种实现一致。", "is_correct": true, "absolute_error": "0.04279306180946" }, { "label": "B", "rule": "neighbor_residue_same_torsion", "value": "-52.7", "reason": "算成相邻残基 21 的 φ。", "is_correct": false, "absolute_error": "158.95720693819054" }, { "label": "C", "rule": "other_backbone_torsion", "value": "7.3", "reason": "算成同一残基的 ψ 而非 φ。", "is_correct": false, "absolute_error": "98.95720693819054" }, { "label": "D", "rule": "unsigned_plane_angle", "value": "73.7", "reason": "用两平面法向量夹角且方向取反，丢失符号（180°−|θ|）。", "is_correct": false, "absolute_error": "32.55720693819054" } ], "excluded_candidates": [ { "rule": "opposite_sign", "value": "-106.3", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "peptide_omega", "value": "-179.9", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "backbone_bond_angle", "value": "112.2", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1, "linear_rank": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "normals_deg": 106.25720693819054, "projection_deg": 106.25720693819054, "implementations_agree": true, "chain_continuity_max_C_N_A": 1.5, "altloc_in_window": false, "periodic_separation": true, "residue": "Gly20", "torsion": "phi" }, "scales": { "input_nm": 0.7393619073227942, "reasoning_nm": 0.3433890068129729, "reasoning_definition": "二面角首末原子间距（局部 0.1–1 nm）" }, "source": "https://www.rcsb.org/structure/1CRN", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1CRN.pdb": "42199a30a0701864a2a5cc76cd7f35cc544cd0e65fbcf63e03c166543249b811" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "circular ascending from a target-set cut (angles are periodic)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-TOR-1UBQ-V26", "family": "backbone_torsion", "family_version": "0.2.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "-46.4", "unit": "degree", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "other_backbone_torsion", "value": "-58.4", "reason": "算成同一残基的 φ 而非 ψ。", "is_correct": false, "absolute_error": "11.99115636124582" }, { "label": "B", "rule": "correct", "value": "-46.4", "reason": "IUPAC 符号约定的二面角；法向量与投影两种实现一致。", "is_correct": true, "absolute_error": "0.00884363875418" }, { "label": "C", "rule": "opposite_sign", "value": "46.4", "reason": "符号约定取反：相当于把镜像手性当成原构象。", "is_correct": false, "absolute_error": "92.80884363875418" }, { "label": "D", "rule": "unsigned_plane_angle", "value": "133.6", "reason": "用两平面法向量夹角且方向取反，丢失符号（180°−|θ|）。", "is_correct": false, "absolute_error": "180.00884363875418" } ], "excluded_candidates": [ { "rule": "neighbor_residue_same_torsion", "value": "-44.4", "reason": "too close to the correct value" }, { "rule": "peptide_omega", "value": "-179.8", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "backbone_bond_angle", "value": "109.2", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2, "linear_rank": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": true }, "checks": { "normals_deg": -46.40884363875418, "projection_deg": -46.40884363875417, "implementations_agree": true, "chain_continuity_max_C_N_A": 1.5, "altloc_in_window": false, "periodic_separation": true, "residue": "Val26", "torsion": "psi" }, "scales": { "input_nm": 1.2456284759108551, "reasoning_nm": 0.27801185226533054, "reasoning_definition": "二面角首末原子间距（局部 0.1–1 nm）" }, "source": "https://www.rcsb.org/structure/1UBQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1UBQ.pdb": "d4a6812d8951cf6594e6a0763f089e35f5a80b62acb3c117b2c5565228a7b161" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "circular ascending from a target-set cut (angles are periodic)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-TOR-6LYZ-T43", "family": "backbone_torsion", "family_version": "0.2.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "-143.6", "unit": "degree", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "other_backbone_torsion", "value": "154.7", "reason": "算成同一残基的 ψ 而非 φ。", "is_correct": false, "absolute_error": "298.34587831564128" }, { "label": "B", "rule": "neighbor_residue_same_torsion", "value": "-156.6", "reason": "算成相邻残基 44 的 φ。", "is_correct": false, "absolute_error": "12.95412168435872" }, { "label": "C", "rule": "correct", "value": "-143.6", "reason": "IUPAC 符号约定的二面角；法向量与投影两种实现一致。", "is_correct": true, "absolute_error": "0.04587831564128" }, { "label": "D", "rule": "unsigned_plane_angle", "value": "36.4", "reason": "用两平面法向量夹角且方向取反，丢失符号（180°−|θ|）。", "is_correct": false, "absolute_error": "180.04587831564128" } ], "excluded_candidates": [ { "rule": "opposite_sign", "value": "143.6", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "peptide_omega", "value": "175.3", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "backbone_bond_angle", "value": "107.2", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3, "linear_rank": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "normals_deg": -143.64587831564128, "projection_deg": -143.64587831564128, "implementations_agree": true, "chain_continuity_max_C_N_A": 1.5, "altloc_in_window": false, "periodic_separation": true, "residue": "Thr43", "torsion": "phi" }, "scales": { "input_nm": 0.9817885464803506, "reasoning_nm": 0.35989438728604833, "reasoning_definition": "二面角首末原子间距（局部 0.1–1 nm）" }, "source": "https://www.rcsb.org/structure/6LYZ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/6LYZ.pdb": "7a6b2e491466b965469fc7ea5ecf7ac816707703244716eb6cc7b473232f2fe0" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "circular ascending from a target-set cut (angles are periodic)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-FP-QM7X-7001", "family": "force_path_derivative", "family_version": "0.1.0", "ability": "inference", "correct_label": "D", "numeric_answer": { "value": "1.8479", "unit": "eV", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "sign_convention", "value": "-1.8479", "reason": "把力当作能量梯度（漏掉 F = −∂E/∂r 的负号），或忽略题目给定的路径方向。", "is_correct": false, "absolute_error": "3.69580972510700" }, { "label": "B", "rule": "heavy_atoms_only", "value": "0.7856", "reason": "只累加重原子，忽略氢原子的受力与位移。", "is_correct": false, "absolute_error": "1.06230972510700" }, { "label": "C", "rule": "trapezoid_energy_estimate", "value": "0.9240", "reason": "按 A 处受力为零的梯形估计给出能量差，而题目问的是 B 处的导数。", "is_correct": false, "absolute_error": "0.92390972510700" }, { "label": "D", "rule": "correct", "value": "1.8479", "reason": "B 处沿给定路径方向的导数 = −Σ F_i(B)·(路径方向位移)；十进制与浮点实现一致。", "is_correct": true, "absolute_error": "0.00000972510700" } ], "excluded_candidates": [ { "rule": "abs_projection_sum", "value": "1.9226", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "magnitude_product", "value": "4.0738", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": true }, "checks": { "decimal_projection_S_eV": "-1.84790972510700", "float_projection_S_eV": -1.847909725107, "derivative_eV": "1.84790972510700", "direction": "A_to_B", "atom_order_consistent": true, "source_ids": [ 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Data 8, 43 (2021) https://www.nature.com/articles/s41597-021-00812-2 ; data https://zenodo.org/records/4288677", "license": "CC BY 4.0", "legacy_qa": null, "input_hashes": { "assets/families/conformers/QM7X-7206-i1-opt.json": "cf7a9f26831b484104cc5c4b0922c6ff24ec67fd8b0a067b9614c8641904ac82" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CONF-7095-min_energy", "family": "conformer_target_selection", "family_version": "0.1.0", "ability": "design", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "candidate_A.xyz", "source_id": "Geom-m7095-i1-c7-opt", "is_correct": false, "property": -18085.093111, "difference_from_best": 0.185276, "unit": "eV", "rg_A": 2.3426, "change_from_S0_A": 0.7928, "constraints": { "same_atoms": true, "same_bonding": true, "same_configuration": true, "distinct_from_S0": true, "dipole_consistent": true }, "reason": "满足约束，但目标值比正确项差 0.1853 eV（计算证据，非实验）。" }, { "label": "B", "value": "candidate_B.xyz", "source_id": "Geom-m7095-i1-c3-opt", "is_correct": true, "property": -18085.278387, "difference_from_best": 0.0, "unit": "eV", "rg_A": 2.5718, "change_from_S0_A": 0.8977, "constraints": { "same_atoms": true, "same_bonding": true, "same_configuration": true, "distinct_from_S0": true, "dipole_consistent": true }, "reason": "满足约束且目标值唯一最优（领先第二名 0.1853 eV）。" }, { "label": "C", "value": "candidate_C.xyz", "source_id": "Geom-m7095-i1-c8-opt", "is_correct": false, "property": -18085.032646, "difference_from_best": 0.245741, "unit": "eV", "rg_A": 2.1656, "change_from_S0_A": 1.0251, "constraints": { "same_atoms": true, "same_bonding": true, "same_configuration": true, "distinct_from_S0": true, "dipole_consistent": true }, "reason": "满足约束，但目标值比正确项差 0.2457 eV（计算证据，非实验）。" }, { "label": "D", "value": "candidate_D.xyz", "source_id": "Geom-m7095-i1-c6-opt", "is_correct": false, "property": -18085.069543, "difference_from_best": 0.208844, "unit": "eV", "rg_A": 2.6011, "change_from_S0_A": 0.7392, "constraints": { "same_atoms": true, "same_bonding": true, "same_configuration": true, "distinct_from_S0": true, "dipole_consistent": true }, "reason": "满足约束，但目标值比正确项差 0.2088 eV（计算证据，非实验）。" } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "objective": "min_energy", "margin": 0.185276, "required_margin": 0.0434, "margin_basis": "1 kcal/mol ≈ 0.0434 eV，高于常见构象能相对误差量级", "level": "PBE0+MBD single points at DFTB3+MBD-optimized geometries (QM7-X \"opt\" structures)", "s0": "Geom-m7095-i1-c1-opt", "candidate_pool": 7, "valid_sets": 24, "stereocentres": 0, "shortcut_diagnostics": { "most_compact_rg": false, "most_extended_rg": false, "closest_to_S0": false, "farthest_from_S0": false }, "selection_rule": "在满足约束且唯一最优的四元组中，优先让正确项不是回转半径最小或最大者，其次优先领先幅度 ≥1.5 倍阈值，再按种子选择。", "limits": "计算证据仅对所述理论水平与给定几何成立；不是实验构象分布、自由能或开放式分子设计。" }, "scales": { "input_nm": 0.7170415396946609, "reasoning_nm": 0.7170415396946609, "reasoning_definition": "整分子构象比较：S0 最大原子间距" }, "source": "QM7-X, Hoja et al., Sci. Data 8, 43 (2021) https://www.nature.com/articles/s41597-021-00812-2 ; data https://zenodo.org/records/4288677", "license": "CC BY 4.0", "legacy_qa": null, "input_hashes": { "assets/families/conformers/QM7X-7095-i1-opt.json": "c882608058f0e455c059b52119b6973f627a5026acc3708117101db5c1b1a65f" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CONF-7032-max_dipole", "family": "conformer_target_selection", "family_version": "0.1.0", "ability": "design", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "candidate_A.xyz", "source_id": "Geom-m7032-i1-c2-opt", "is_correct": false, "property": 1.123048, "difference_from_best": -0.178557, "unit": "e·Å", "rg_A": 2.4516, "change_from_S0_A": 0.4891, "constraints": { "same_atoms": true, "same_bonding": true, "same_configuration": true, "distinct_from_S0": true, "dipole_consistent": true }, "reason": "满足约束，但目标值比正确项差 0.1786 e·Å（计算证据，非实验）。" }, { "label": "B", "value": "candidate_B.xyz", "source_id": "Geom-m7032-i1-c9-opt", "is_correct": false, "property": 1.115202, "difference_from_best": -0.186403, "unit": "e·Å", "rg_A": 2.4231, "change_from_S0_A": 0.615, "constraints": { "same_atoms": true, "same_bonding": true, "same_configuration": true, "distinct_from_S0": true, "dipole_consistent": true }, "reason": "满足约束，但目标值比正确项差 0.1864 e·Å（计算证据，非实验）。" }, { "label": "C", "value": "candidate_C.xyz", "source_id": "Geom-m7032-i1-c6-opt", "is_correct": true, "property": 1.301605, "difference_from_best": 0.0, "unit": "e·Å", "rg_A": 2.5053, "change_from_S0_A": 0.4719, "constraints": { "same_atoms": true, "same_bonding": true, "same_configuration": true, "distinct_from_S0": true, "dipole_consistent": true }, "reason": "满足约束且目标值唯一最优（领先第二名 0.1786 e·Å）。" }, { "label": "D", "value": "candidate_D.xyz", "source_id": "Geom-m7032-i1-c3-opt", "is_correct": false, "property": 1.119083, "difference_from_best": -0.182522, "unit": "e·Å", "rg_A": 2.6033, "change_from_S0_A": 0.7164, "constraints": { "same_atoms": true, "same_bonding": true, "same_configuration": true, "distinct_from_S0": true, "dipole_consistent": true }, "reason": "满足约束，但目标值比正确项差 0.1825 e·Å（计算证据，非实验）。" } ], "excluded_candidates": [ { "id": "Geom-m7032-i1-c4-opt", "same_atoms": true, "same_bonding": true, "same_configuration": true, "distinct_from_S0": true, "dipole_consistent": true, "excluded": "equivalent to another candidate (same or mirror conformer)" }, { "id": "Geom-m7032-i1-c7-opt", "same_atoms": true, "same_bonding": true, "same_configuration": true, "distinct_from_S0": true, "dipole_consistent": true, "excluded": "equivalent to another candidate (same or mirror conformer)" } ], "rank": null, "rank_shortcuts": null, "checks": { "objective": "max_dipole", "margin": 0.178557, "required_margin": 0.1, "margin_basis": "0.10 e·Å，约为该类小分子偶极的 10%", "level": "PBE0+MBD single points at DFTB3+MBD-optimized geometries (QM7-X \"opt\" structures)", "s0": "Geom-m7032-i1-c1-opt", "candidate_pool": 8, "valid_sets": 5, "stereocentres": 0, "shortcut_diagnostics": { "most_compact_rg": false, "most_extended_rg": false, "closest_to_S0": true, "farthest_from_S0": false }, "selection_rule": "在满足约束且唯一最优的四元组中，优先让正确项不是回转半径最小或最大者，其次优先领先幅度 ≥1.5 倍阈值，再按种子选择。", "limits": "计算证据仅对所述理论水平与给定几何成立；不是实验构象分布、自由能或开放式分子设计。" }, "scales": { "input_nm": 0.7088220342708457, "reasoning_nm": 0.7088220342708457, "reasoning_definition": "整分子构象比较：S0 最大原子间距" }, "source": "QM7-X, Hoja et al., Sci. 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Data 8, 43 (2021) https://www.nature.com/articles/s41597-021-00812-2 ; data https://zenodo.org/records/4288677", "license": "CC BY 4.0", "legacy_qa": null, "input_hashes": { "assets/families/stereo/QM7X-7110.json": "0037a5a26fd07c795af0067e8f16d696a72574267e95fc31dfe583630a283fbd", "assets/families/stereo/QM7X-7038.json": "72d42a6cc275e767b1138c0e10f894540e37e6c1451d457882818d62f070361a" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DIST-7035-SO", "family": "named_bond_distance", "family_version": "0.2.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "1.462", "unit": "angstrom", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "typical_value", "value": "1.440", "reason": "套用教科书典型值 1.44 Å（sulfone S=O），没有测量。", "is_correct": false, "absolute_error": "0.0215652690964573" }, { "label": "B", "rule": "correct", "value": "1.462", "reason": "两指定原子的欧氏距离；另以 Decimal 实现复核。", "is_correct": true, "absolute_error": "0.0004347309035427" }, { "label": "C", "rule": "other_bond:S3-C6", "value": "1.848", "reason": "量成 S3 的另一根键（到 C6）。", "is_correct": false, "absolute_error": "0.3864347309035427" }, { "label": "D", "rule": "other_bond:S3-C2", "value": "1.876", "reason": "量成 S3 的另一根键（到 C2）。", "is_correct": false, "absolute_error": "0.4144347309035427" } ], "excluded_candidates": [ { "rule": "other_bond:S3-O5", "value": "1.462", "reason": "too close to the correct value" }, { "rule": "covalent_radii_sum", "value": "1.710", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "bohr_units", "value": "2.762", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "one_bond_too_far:O4-C2", "value": "2.725", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "one_bond_too_far:O4-O5", "value": "2.537", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "one_bond_too_far:O4-C6", "value": "2.689", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "bonded": true, "bond_rule": "covalent radii sum × 1.2", "float_A": 1.4615652690964573, "decimal_A": 1.4615652690964573, "limits": "单一结构中的键长；不据此单独判定成键状态或键级。" }, "scales": { "input_nm": 0.59732507247796, "reasoning_nm": 0.14615652690964573, "reasoning_definition": "两成键原子间距" }, "source": "QM7-X, Hoja et al., Sci. Data 8, 43 (2021) https://www.nature.com/articles/s41597-021-00812-2 ; data https://zenodo.org/records/4288677", "license": "CC BY 4.0", "legacy_qa": "QNP002", "input_hashes": { "assets/qa/QNP002-7035-opt.xyz": "d3bd4cac2a1c3041c2f16d4c3d8816d4e66abec6d6a33f17ae4957b929d1db11" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DIST-7070-CCl", "family": "named_bond_distance", "family_version": "0.2.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "1.737", "unit": "angstrom", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "other_bond:C2-C6", "value": "1.402", "reason": "量成 C2 的另一根键（到 C6）。", "is_correct": false, "absolute_error": "0.3351752009483674" }, { "label": "B", "rule": "correct", "value": "1.737", "reason": "两指定原子的欧氏距离；另以 Decimal 实现复核。", "is_correct": true, "absolute_error": "0.0001752009483674" }, { "label": "C", "rule": "covalent_radii_sum", "value": "1.780", "reason": "用共价半径之和估计，没有测量这一结构。", "is_correct": false, "absolute_error": "0.0428247990516326" }, { "label": "D", "rule": "nearest_nonbonded_same_element", "value": "2.791", "reason": "量到最近的另一个同种元素原子（C6，未成键）。", "is_correct": false, "absolute_error": "1.0538247990516326" } ], "excluded_candidates": [ { "rule": "typical_value", "value": "1.730", "reason": "too close to the correct value" }, { "rule": "bohr_units", "value": "3.283", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "other_bond:C2-C3", "value": "1.385", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "one_bond_too_far:Cl1-C3", "value": "2.799", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "one_bond_too_far:Cl1-C6", "value": "2.791", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "bonded": true, "bond_rule": "covalent radii sum × 1.2", "float_A": 1.7371752009483674, "decimal_A": 1.7371752009483672, "limits": "单一结构中的键长；不据此单独判定成键状态或键级。" }, "scales": { "input_nm": 0.49617995273175836, "reasoning_nm": 0.17371752009483674, "reasoning_definition": "两成键原子间距" }, "source": "QM7-X, Hoja et al., Sci. Data 8, 43 (2021) https://www.nature.com/articles/s41597-021-00812-2 ; data https://zenodo.org/records/4288677", "license": "CC BY 4.0", "legacy_qa": "QNP003", "input_hashes": { "assets/qa/QNP003-7070-opt.xyz": "45f2b1e871fb622eb2de80f152e1aa56de24f94610aa26d3d4bd183c9416aeb4" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DIST-7002-NN", "family": "named_bond_distance", "family_version": "0.2.0", "ability": "perception", "correct_label": "A", "numeric_answer": { "value": "1.187", "unit": "angstrom", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "1.187", "reason": "两指定原子的欧氏距离；另以 Decimal 实现复核。", "is_correct": true, "absolute_error": "0.0002477578205822" }, { "label": "B", "rule": "other_bond:N5-C4", "value": "1.376", "reason": "量成 N5 的另一根键（到 C4）。", "is_correct": false, "absolute_error": "0.1887522421794178" }, { "label": "C", "rule": "covalent_radii_sum", "value": "1.420", "reason": "用共价半径之和估计，没有测量这一结构。", "is_correct": false, "absolute_error": "0.2327522421794178" }, { "label": "D", "rule": "one_bond_too_far:N6-C4", "value": "2.289", "reason": "多数了一根键：量成 N6 到 N5 之外的 C4 的距离。", "is_correct": false, "absolute_error": "1.1017522421794178" } ], "excluded_candidates": [ { "rule": "bohr_units", "value": "2.244", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "bonded": true, "bond_rule": "covalent radii sum × 1.2", "float_A": 1.1872477578205822, "decimal_A": 1.1872477578205822, "limits": "单一结构中的键长；不据此单独判定成键状态或键级。" }, "scales": { "input_nm": 0.6088890329270844, "reasoning_nm": 0.11872477578205823, "reasoning_definition": "两成键原子间距" }, "source": "QM7-X, Hoja et al., Sci. Data 8, 43 (2021) https://www.nature.com/articles/s41597-021-00812-2 ; data https://zenodo.org/records/4288677", "license": "CC BY 4.0", "legacy_qa": "QNP004", "input_hashes": { "assets/qa/QNP004-7002-opt.xyz": "2db5916796e1fa3703f85aba79ed077c5b30ce0add55cfbe7fe7dc712ef9983d" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DIST-7122-CN", "family": "named_bond_distance", "family_version": "0.2.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "1.401", "unit": "angstrom", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "other_bond:N7-H10", "value": "1.015", "reason": "量成 N7 的另一根键（到 H10）。", "is_correct": false, "absolute_error": "0.3863389196625488" }, { "label": "B", "rule": "other_bond:C5-O4", "value": "1.336", "reason": "量成 C5 的另一根键（到 O4）。", "is_correct": false, "absolute_error": "0.0653389196625488" }, { "label": "C", "rule": "correct", "value": "1.401", "reason": "两指定原子的欧氏距离；另以 Decimal 实现复核。", "is_correct": true, "absolute_error": "0.0003389196625488" }, { "label": "D", "rule": "one_bond_too_far:N7-C6", "value": "2.537", "reason": "多数了一根键：量成 N7 到 C5 之外的 C6 的距离。", "is_correct": false, "absolute_error": "1.1356610803374512" } ], "excluded_candidates": [ { "rule": "typical_value", "value": "1.400", "reason": "too close to the correct value" }, { "rule": "covalent_radii_sum", "value": "1.470", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "bohr_units", "value": "2.648", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "other_bond:C5-C6", "value": "1.380", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "other_bond:N7-H11", "value": "1.014", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "one_bond_too_far:N7-O4", "value": "2.334", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "bonded": true, "bond_rule": "covalent radii sum × 1.2", "float_A": 1.4013389196625488, "decimal_A": 1.401338919662549, "limits": "单一结构中的键长；不据此单独判定成键状态或键级。" }, "scales": { "input_nm": 0.5931159684454719, "reasoning_nm": 0.14013389196625486, "reasoning_definition": "两成键原子间距" }, "source": "QM7-X, Hoja et al., Sci. Data 8, 43 (2021) https://www.nature.com/articles/s41597-021-00812-2 ; data https://zenodo.org/records/4288677", "license": "CC BY 4.0", "legacy_qa": "QNP006", "input_hashes": { "assets/qa/QNP006-7122-opt.xyz": "72519dbcd228502bb5ba73953a67be4934ca181ab5d7581626013dad66a59561" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DIST-6LYZ-SS", "family": "named_bond_distance", "family_version": "0.2.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "2.031", "unit": "angstrom", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "other_bond:SG(Cys127)-CB(Cys127)", "value": "1.821", "reason": "量成 SG(Cys127) 的另一根键（到 CB(Cys127)）。", "is_correct": false, "absolute_error": "0.2096976633659675" }, { "label": "B", "rule": "correct", "value": "2.031", "reason": "两指定原子的欧氏距离；另以 Decimal 实现复核。", "is_correct": true, "absolute_error": "0.0003023366340325" }, { "label": "C", "rule": "covalent_radii_sum", "value": "2.100", "reason": "用共价半径之和估计，没有测量这一结构。", "is_correct": false, "absolute_error": "0.0693023366340325" }, { "label": "D", "rule": "one_bond_too_far:SG(Cys127)-CB(Cys6)", "value": "3.045", "reason": "多数了一根键：量成 SG(Cys127) 到 SG(Cys6) 之外的 CB(Cys6) 的距离。", "is_correct": false, "absolute_error": "1.0143023366340325" } ], "excluded_candidates": [ { "rule": "typical_value", "value": "2.050", "reason": "too close to the correct value" }, { "rule": "bohr_units", "value": "3.837", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "other_bond:SG(Cys6)-CB(Cys6)", "value": "1.820", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "one_bond_too_far:SG(Cys6)-CB(Cys127)", "value": "3.046", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "bonded": true, "bond_rule": "covalent radii sum × 1.2", "float_A": 2.0306976633659675, "decimal_A": 2.0306976633659675, "limits": "单一结构中的键长；不据此单独判定成键状态或键级。" }, "scales": { "input_nm": 0.8856517600050259, "reasoning_nm": 0.20306976633659674, "reasoning_definition": "两成键原子间距" }, "source": "https://www.rcsb.org/structure/6LYZ", "license": "wwPDB (CC0)", "legacy_qa": "BNP007", "input_hashes": { "assets/bio/6LYZ.pdb": "7a6b2e491466b965469fc7ea5ecf7ac816707703244716eb6cc7b473232f2fe0" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ANG-7040-OSO", "family": "named_bond_angle", "family_version": "0.2.0", "ability": "perception", "correct_label": "D", "numeric_answer": { "value": "121.96", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "idealized_value", "value": "109.47", "reason": "直接套用理想杂化角 109.47（sp3 tetrahedral），没有测量这一构象。", "is_correct": false, "absolute_error": "12.49017346368615" }, { "label": "B", "rule": "other_neighbor:C(row 2)-S3-O5", "value": "110.43", "reason": "顶点正确，但一端选成与 S3 相连的 C(row 2)。", "is_correct": false, "absolute_error": "11.53017346368615" }, { "label": "C", "rule": "other_neighbor:O4-S3-C(row 2)", "value": "111.01", "reason": "顶点正确，但另一端选成与 S3 相连的 C(row 2)。", "is_correct": false, "absolute_error": "10.95017346368615" }, { "label": "D", "rule": "correct", "value": "121.96", "reason": "按向量夹角公式在指定顶点计算；另以 atan2 实现复核。", "is_correct": true, "absolute_error": "0.00017346368615" } ], "excluded_candidates": [ { "rule": "supplement", "value": "58.04", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "triangle_angle_at_first_atom", "value": "29.03", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "other_neighbor:O4-S3-N(row 6)", "value": "106.73", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "other_neighbor:N(row 6)-S3-O5", "value": "106.55", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "bond_rule": "covalent radii sum × 1.2", "vertex_bonded_to_both": true, "acos_deg": 121.96017346368615, "atan2_deg": 121.96017346368615, "implementations_agree": true, "vertex_neighbors": [ [ 1, 3, 4, 5 ] ] }, "scales": { "input_nm": 0.5707318812349981, "reasoning_nm": 0.25382738691437534, "reasoning_definition": "指定三原子两两最大间距（局部 0.1–1 nm）" }, "source": "QM7-X, Hoja et al., Sci. Data 8, 43 (2021) https://www.nature.com/articles/s41597-021-00812-2 ; data https://zenodo.org/records/4288677", "license": "CC BY 4.0", "legacy_qa": "QNP005", "input_hashes": { "assets/qa/QNP005-7040-opt.xyz": "fad8aa5a48396d701935d6136e4e7f506f95b6db9d0969a2bd021f0dab9d789a" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-COORD-MGO", "family": "coordination_shell", "family_version": "0.3.0", "ability": "perception", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "8 at 3.652 Å", "rule": "second_shell", "reason": "报告了第二壳层（更远的一组）而非最近壳层。", "is_correct": false }, { "label": "B", "value": "3 at 2.109 Å", "rule": "no_periodic_images", "reason": "只数表中这一个晶胞内的原子，漏掉周期映像。", "is_correct": false }, { "label": "C", "value": "12 at 2.982 Å", "rule": "same_species_shell", "reason": "数成与中心同种元素的最近壳层。", "is_correct": false }, { "label": "D", "value": "6 at 2.109 Å", "rule": "correct", "reason": "含周期映像的最近壳层：6 个，距离 2.1085 Å。", "is_correct": true } ], "excluded_candidates": [ { "rule": "merged_first_two_shells", "value": "14 at 2.109 Å", "reason": "有效但未选（可信度排序）" }, { "rule": "mixed_shells", "value": "8 at 2.109 Å", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "centre_row": 1, "shells": [ { "distance_A": 2.1085, "count": 6 }, { "distance_A": 3.652029, "count": 8 }, { "distance_A": 4.714749, "count": 24 } ], "in_cell_count": 3, "shell_tolerance_A": 0.001, "a_A": 4.217, "limits": "理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。" }, "scales": { "input_nm": 0.42169999999999996, "reasoning_nm": 0.42169999999999996, "reasoning_definition": "中心原子与最近壳层全部原子的最大间距" }, "source": "https://www.crystallography.net/cod/1000053.html", "license": "COD (public domain)", "legacy_qa": "MNP004", "input_hashes": { "assets/materials/1000053.cif": "d4ea4453e9712fc12dff925cb7812b8a5b68a19e9afa03449be062540b8ad9c7" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-COORD-CSCL", "family": "coordination_shell", "family_version": "0.3.0", "ability": "perception", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "8 at 3.571 Å", "rule": "correct", "reason": "含周期映像的最近壳层：8 个，距离 3.5706 Å。", "is_correct": true }, { "label": "B", "value": "1 at 3.571 Å", "rule": "no_periodic_images", "reason": "只数表中这一个晶胞内的原子，漏掉周期映像。", "is_correct": false }, { "label": "C", "value": "12 at 6.837 Å", "rule": "second_shell", "reason": "报告了第二壳层（更远的一组）而非最近壳层。", "is_correct": false }, { "label": "D", "value": "6 at 4.123 Å", "rule": "same_species_shell", "reason": "数成与中心同种元素的最近壳层。", "is_correct": false } ], "excluded_candidates": [ { "rule": "mixed_shells", "value": "12 at 3.571 Å", "reason": "有效但未选（可信度排序）" }, { "rule": "merged_first_two_shells", "value": "20 at 3.571 Å", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "centre_row": 1, "shells": [ { "distance_A": 3.570623, "count": 8 }, { "distance_A": 6.837222, "count": 12 }, { "distance_A": 8.98587, "count": 6 } ], "in_cell_count": 1, "shell_tolerance_A": 0.001, "a_A": 4.123, "limits": "理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。" }, "scales": { "input_nm": 0.4123, "reasoning_nm": 0.7141245479606482, "reasoning_definition": "中心原子与最近壳层全部原子的最大间距" }, "source": "https://www.crystallography.net/cod/9008789.html", "license": "COD (public domain)", "legacy_qa": "MNP005", "input_hashes": { "assets/materials/9008789.cif": "776b7702628ce1963c06d88fb7ed0fcd19d48a56654507f28f115e16ec5b20d3" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-COORD-SALEM2-ZN", "family": "coordination_shell", "family_version": "0.3.0", "ability": "perception", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "3 at 5.950 Å", "rule": "no_periodic_images", "reason": "只数表中这一个晶胞内的原子，漏掉周期映像。", "is_correct": false }, { "label": "B", "value": "4 at 5.950 Å", "rule": "correct", "reason": "含周期映像的最近壳层：4 个，距离 5.9504 Å。", "is_correct": true }, { "label": "C", "value": "2 at 5.950 Å", "rule": "mixed_shells", "reason": "距离取最近壳层，个数却取第二壳层。", "is_correct": false }, { "label": "D", "value": "2 at 8.415 Å", "rule": "second_shell", "reason": "报告了第二壳层（更远的一组）而非最近壳层。", "is_correct": false } ], "excluded_candidates": [ { "rule": "merged_first_two_shells", "value": "6 at 5.950 Å", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "centre_row": 1, "shells": [ { "distance_A": 5.95041, "count": 4 }, { "distance_A": 8.41515, "count": 2 }, { "distance_A": 10.306412, "count": 8 } ], "in_cell_count": 3, "shell_tolerance_A": 0.001, "a_A": 16.8303, "limits": "理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。" }, "scales": { "input_nm": 1.68303, "reasoning_nm": 1.0306411804490931, "reasoning_definition": "中心原子与最近壳层全部原子的最大间距" }, "source": "https://www.crystallography.net/cod/4118891.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/qa/MNI008-ZIF8-full.xyz": "1a1e4dc0cd23b5b16d5381faceacf33b58e49af2796c21dff90c0d902c3384d3" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-COORD-MOF5-NODE", "family": "coordination_shell", "family_version": "0.3.0", "ability": "perception", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "12 at 3.200 Å", "rule": "same_species_shell", "reason": "数成与中心同种元素的最近壳层。", "is_correct": false }, { "label": "B", "value": "12 at 18.261 Å", "rule": "second_shell", "reason": "报告了第二壳层（更远的一组）而非最近壳层。", "is_correct": false }, { "label": "C", "value": "6 at 12.912 Å", "rule": "correct", "reason": "含周期映像的最近壳层：6 个，距离 12.9123 Å。", "is_correct": true }, { "label": "D", "value": "3 at 12.912 Å", "rule": "no_periodic_images", "reason": "只数表中这一个晶胞内的原子，漏掉周期映像。", "is_correct": false } ], "excluded_candidates": [ { "rule": "mixed_shells", "value": "12 at 12.912 Å", "reason": "有效但未选（可信度排序）" }, { "rule": "merged_first_two_shells", "value": "18 at 12.912 Å", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "centre_row": 33, "shells": [ { "distance_A": 12.91235, "count": 6 }, { "distance_A": 18.26082, "count": 12 }, { "distance_A": 22.364846, "count": 8 } ], "in_cell_count": 3, "shell_tolerance_A": 0.001, "a_A": 25.8247, "limits": "理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。" }, "scales": { "input_nm": 2.58247, "reasoning_nm": 2.58247, "reasoning_definition": "中心原子与最近壳层全部原子的最大间距" }, "source": "https://www.crystallography.net/cod/1516287.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/qa/MNI009-MOF5-full.xyz": "e34fbbfd771f540945f8facdc04b62d852203b4edb35c76b2d131335c69ac5a0" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-PEAK-NACL", "family": "first_diffraction_peak", "family_version": "0.3.0", "ability": "inference", "correct_label": "D", "numeric_answer": { "value": "27.36", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "theta_not_two_theta", "value": "13.68", "reason": "报告了 θ 而非 2θ。", "is_correct": false, "absolute_error": "13.68443172937974" }, { "label": "B", "rule": "lowest_index_ignoring_extinction", "value": "15.70", "reason": "取最低指数反射 (1 0 0)，未检查它是否消光。", "is_correct": false, "absolute_error": "11.66443172937974" }, { "label": "C", "rule": "assumed_lattice_rule:I", "value": "22.27", "reason": "按体心晶格规则判断，得到 (1 1 0)；与实际坐标算出的结构因子不符。", "is_correct": false, "absolute_error": "5.09443172937974" }, { "label": "D", "rule": "correct", "value": "27.36", "reason": "第一个 |F|≠0 的反射 (1 1 1)，d = 3.25658 Å，2θ = 2 arcsin(λ/2d)。", "is_correct": true, "absolute_error": "0.00443172937974" } ], "excluded_candidates": [ { "rule": "assumed_lattice_rule:P", "value": "15.70", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "second_allowed_peak", "value": "31.70", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d_equals_a", "value": "15.70", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "bragg_missing_factor_two", "value": "56.47", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "strongest_not_first", "value": "31.70", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "index_sum_for_root", "value": "48.37", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "first_reflection": "(1 1 1)", "d_A": 3.2565788343802358, "relative_amplitude": 0.214286, "skipped_extinct": [ "(1 0 0)", "(1 1 0)" ], "wavelength_A": 1.5406, "a_A": 5.64056, "limits": "运动学近似、零角度原子序数权重；不含原子散射因子角度依赖与仪器因素。" }, "scales": { "input_nm": 0.564056, "reasoning_nm": 0.3256578834380236, "reasoning_definition": "答案反射的晶面间距 d" }, "source": "https://www.crystallography.net/cod/9008678.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/9008678.cif": "f6719e52179a49082ab777a772f08ae22000d738d08b45e73c801c40e81752b1" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-PEAK-CSCL", "family": "first_diffraction_peak", "family_version": "0.3.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "21.54", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "21.54", "reason": "第一个 |F|≠0 的反射 (1 0 0)，d = 4.12300 Å，2θ = 2 arcsin(λ/2d)。", "is_correct": true, "absolute_error": "0.00431430385508" }, { "label": "B", "rule": "assumed_lattice_rule:I", "value": "30.64", "reason": "按体心晶格规则判断，得到 (1 1 0)；与实际坐标算出的结构因子不符。", "is_correct": false, "absolute_error": "9.10431430385508" }, { "label": "C", "rule": "assumed_lattice_rule:F", "value": "37.76", "reason": "按面心晶格规则判断，得到 (1 1 1)；与实际坐标算出的结构因子不符。", "is_correct": false, "absolute_error": "16.22431430385508" }, { "label": "D", "rule": "bragg_missing_factor_two", "value": "43.88", "reason": "布拉格公式漏掉 2（用 λ = d sinθ，与把二级衍射当一级相同）。", "is_correct": false, "absolute_error": "22.34431430385508" } ], "excluded_candidates": [ { "rule": "d_equals_a", "value": "21.54", "reason": "too close to the correct value" }, { "rule": "theta_not_two_theta", "value": "10.77", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "second_allowed_peak", "value": "30.64", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "strongest_not_first", "value": "30.64", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "first_reflection": "(1 0 0)", "d_A": 4.123, "relative_amplitude": 0.527778, "skipped_extinct": [], "wavelength_A": 1.5406, "a_A": 4.123, "limits": "运动学近似、零角度原子序数权重；不含原子散射因子角度依赖与仪器因素。" }, "scales": { "input_nm": 0.4123, "reasoning_nm": 0.4123, "reasoning_definition": "答案反射的晶面间距 d" }, "source": "https://www.crystallography.net/cod/9008789.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/9008789.cif": "776b7702628ce1963c06d88fb7ed0fcd19d48a56654507f28f115e16ec5b20d3" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-PEAK-MGO", "family": "first_diffraction_peak", "family_version": "0.3.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "36.89", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "assumed_lattice_rule:I", "value": "29.94", "reason": "按体心晶格规则判断，得到 (1 1 0)；与实际坐标算出的结构因子不符。", "is_correct": false, "absolute_error": "6.948981918047286" }, { "label": "B", "rule": "correct", "value": "36.89", "reason": "第一个 |F|≠0 的反射 (1 1 1)，d = 2.43469 Å，2θ = 2 arcsin(λ/2d)。", "is_correct": true, "absolute_error": "0.001018081952714" }, { "label": "C", "rule": "second_allowed_peak", "value": "42.86", "reason": "报告了第二个非零反射 (2 0 0)。", "is_correct": false, "absolute_error": "5.971018081952714" }, { "label": "D", "rule": "bragg_missing_factor_two", "value": "78.51", "reason": "布拉格公式漏掉 2（用 λ = d sinθ，与把二级衍射当一级相同）。", "is_correct": false, "absolute_error": "41.621018081952714" } ], "excluded_candidates": [ { "rule": "lowest_index_ignoring_extinction", "value": "21.05", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "assumed_lattice_rule:P", "value": "21.05", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "theta_not_two_theta", "value": "18.44", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d_equals_a", "value": "21.05", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "strongest_not_first", "value": "42.86", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "index_sum_for_root", "value": "66.46", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "first_reflection": "(1 1 1)", "d_A": 2.4346860851726517, "relative_amplitude": 0.2, "skipped_extinct": [ "(1 0 0)", "(1 1 0)" ], "wavelength_A": 1.5406, "a_A": 4.217, "limits": "运动学近似、零角度原子序数权重；不含原子散射因子角度依赖与仪器因素。" }, "scales": { "input_nm": 0.42169999999999996, "reasoning_nm": 0.24346860851726518, "reasoning_definition": "答案反射的晶面间距 d" }, "source": "https://www.crystallography.net/cod/1000053.html", "license": "COD (public domain)", "legacy_qa": "MNI004", "input_hashes": { "assets/materials/1000053.cif": "d4ea4453e9712fc12dff925cb7812b8a5b68a19e9afa03449be062540b8ad9c7" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-PEAK-SALEM2", "family": "first_diffraction_peak", "family_version": 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"运动学近似、零角度原子序数权重；不含原子散射因子角度依赖与仪器因素。" }, "scales": { "input_nm": 1.68303, "reasoning_nm": 1.1900819259403952, "reasoning_definition": "答案反射的晶面间距 d" }, "source": "https://www.crystallography.net/cod/4118891.html", "license": "COD (public domain)", "legacy_qa": "MNI006", "input_hashes": { "assets/qa/MNI008-ZIF8-full.xyz": "1a1e4dc0cd23b5b16d5381faceacf33b58e49af2796c21dff90c0d902c3384d3" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-PEAK-MOF5", "family": "first_diffraction_peak", "family_version": "0.3.0", "ability": "inference", "correct_label": "D", "numeric_answer": { "value": "5.92", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "theta_not_two_theta", "value": "2.96", "reason": "报告了 θ 而非 2θ。", "is_correct": false, "absolute_error": "2.962857118323631" }, { "label": "B", "rule": "assumed_lattice_rule:P", "value": "3.42", "reason": "按简单立方晶格规则判断，得到 (1 0 0)；与实际坐标算出的结构因子不符。", "is_correct": false, "absolute_error": "2.502857118323631" }, { "label": "C", "rule": "assumed_lattice_rule:I", "value": "4.84", "reason": "按体心晶格规则判断，得到 (1 1 0)；与实际坐标算出的结构因子不符。", "is_correct": false, "absolute_error": "1.082857118323631" }, { "label": "D", "rule": "correct", "value": "5.92", "reason": "第一个 |F|≠0 的反射 (1 1 1)，d = 14.90990 Å，2θ = 2 arcsin(λ/2d)。", "is_correct": true, "absolute_error": "0.002857118323631" } ], "excluded_candidates": [ { "rule": "lowest_index_ignoring_extinction", "value": "3.42", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "second_allowed_peak", "value": "6.84", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d_equals_a", "value": "3.42", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "bragg_missing_factor_two", "value": "11.86", "reason": "valid but not selected (rank balance / plausibility)" 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"e34fbbfd771f540945f8facdc04b62d852203b4edb35c76b2d131335c69ac5a0" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-FRET-1EHZ", "family": "fret_efficiency", "family_version": "0.2.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "0.246", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "0.246", "reason": "r = 7.2342 nm（直线距离），E = 1/(1+(r/R0)^6)。", "is_correct": true, "absolute_error": "0.00042896994901645" }, { "label": "B", "rule": "closest_atom_pair", "value": "0.337", "reason": "用两残基间最近的重原子对距离（6.718 nm）代替指定标记原子的间距。", "is_correct": false, "absolute_error": "0.09142896994901645" }, { "label": "C", "rule": "r_equals_R0_default", "value": "0.500", "reason": "未计算距离，默认 r≈R0，直接取 E=0.5。", "is_correct": false, "absolute_error": "0.25442896994901645" }, { "label": "D", "rule": "complement", "value": "0.754", "reason": "报告了 1−E（供体保留的比例）。", "is_correct": false, "absolute_error": "0.50842896994901645" } ], "excluded_candidates": [ { "rule": "path_length_distance", "value": null, "reason": "not defined for this input" }, { "rule": "inverse_square_law", "value": "0.408", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "distance_nm": 7.234215712155672, "R0_nm": 6.0, "path_length_nm": null, "efficiency": 0.24557103005098355, "limits": "点偶极近似，R0 为题设值；不代表真实染料位置、连接臂或取向分布。" }, "scales": { "input_nm": 8.370236080302634, "reasoning_nm": 7.234215712155672, "reasoning_definition": "供体–受体直线距离" }, "source": "https://www.rcsb.org/structure/1EHZ", "license": "wwPDB (CC0)", "legacy_qa": "BNI004", "input_hashes": { "assets/bio/1EHZ.pdb": "3a43aefed0b6d5d8b4be47c44470e61258d0e90b5ff608f132a2c9731c9df41f" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-FRET-1UBQ", "family": "fret_efficiency", "family_version": "0.2.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "0.800", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "path_length_distance", "value": "0.007", "reason": "用沿链骨架标记原子（CA）的路径长度代替空间直线距离。", "is_correct": false, "absolute_error": "0.7927785261247975" }, { "label": "B", "rule": "correct", "value": "0.800", "reason": "r = 1.9847 nm（直线距离），E = 1/(1+(r/R0)^6)。", "is_correct": true, "absolute_error": "0.0002214738752025" }, { "label": "C", "rule": "wrong_acceptor_atom", "value": "0.929", "reason": "受体位置取成该残基的 CA 而非指定原子。", "is_correct": false, "absolute_error": "0.1292214738752025" }, { "label": "D", "rule": "closest_atom_pair", "value": "0.962", "reason": "用两残基间最近的重原子对距离（1.456 nm）代替指定标记原子的间距。", "is_correct": false, "absolute_error": "0.1622214738752025" } ], "excluded_candidates": [ { "rule": "complement", "value": "0.200", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "inverse_square_law", "value": "0.613", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "r_equals_R0_default", "value": "0.500", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "distance_nm": 1.9847089484355134, "R0_nm": 2.5, "path_length_nm": 5.739773174399119, "efficiency": 0.7997785261247975, "limits": "点偶极近似，R0 为题设值；不代表真实染料位置、连接臂或取向分布。" }, "scales": { "input_nm": 4.399029916924866, "reasoning_nm": 1.9847089484355134, "reasoning_definition": "供体–受体直线距离" }, "source": "https://www.rcsb.org/structure/1UBQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1UBQ.pdb": "d4a6812d8951cf6594e6a0763f089e35f5a80b62acb3c117b2c5565228a7b161" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-FRET-6LYZ", "family": "fret_efficiency", "family_version": "0.2.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "0.575", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "path_length_distance", "value": "0.000", "reason": "用沿链骨架标记原子（CA）的路径长度代替空间直线距离。", "is_correct": false, "absolute_error": "0.5751210545510782" }, { "label": "B", "rule": "r_equals_R0_default", "value": "0.500", "reason": "未计算距离，默认 r≈R0，直接取 E=0.5。", "is_correct": false, "absolute_error": "0.0751210545510782" }, { "label": "C", "rule": "correct", "value": "0.575", "reason": "r = 2.0917 nm（直线距离），E = 1/(1+(r/R0)^6)。", "is_correct": true, "absolute_error": "0.0001210545510782" }, { "label": "D", "rule": "closest_atom_pair", "value": "0.930", "reason": "用两残基间最近的重原子对距离（1.430 nm）代替指定标记原子的间距。", "is_correct": false, "absolute_error": "0.3548789454489218" } ], "excluded_candidates": [ { "rule": "complement", "value": "0.425", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "inverse_square_law", "value": "0.525", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "distance_nm": 2.0917366445133574, "R0_nm": 2.2, "path_length_nm": 48.6306242130847, "efficiency": 0.5751210545510782, "limits": "点偶极近似，R0 为题设值；不代表真实染料位置、连接臂或取向分布。" }, "scales": { "input_nm": 4.736488641388259, "reasoning_nm": 2.0917366445133574, "reasoning_definition": "供体–受体直线距离" }, "source": "https://www.rcsb.org/structure/6LYZ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/6LYZ.pdb": "7a6b2e491466b965469fc7ea5ecf7ac816707703244716eb6cc7b473232f2fe0" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-GUIN-6LYZ", "family": "guinier_intensity", "family_version": "0.2.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "0.791", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "missing_one_third", "value": "0.496", "reason": "指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.295316459104663" }, { "label": "B", "rule": "correct", "value": "0.791", "reason": "等权 Rg = 1.3966 nm，qRg = 0.838 ≤ 1.3，I/I0 = exp(−q²Rg²/3)。", "is_correct": true, "absolute_error": "0.000316459104663" }, { "label": "C", "rule": "amplitude_not_intensity", "value": "0.890", "reason": "报告了散射振幅比（强度的平方根）而非强度比。", "is_correct": false, "absolute_error": "0.098683540895337" }, { "label": "D", "rule": "single_axis_spread_as_rg", "value": "0.913", "reason": "把单一坐标轴方向的均方根离散度当作回转半径（偏小），强度因而偏大。", "is_correct": false, "absolute_error": "0.121683540895337" } ], "excluded_candidates": [ { "rule": "half_dmax_as_rg", "value": "0.510", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "first_order_expansion", "value": "0.766", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "linear_in_q", "value": "0.756", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_unit_conversion", "value": "0.998", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "rg_nm": 1.396595015569387, "q_per_nm": 0.6, "q_rg": 0.8379570093416321, "dmax_nm": 4.736488641388259, "atoms": 1001, "limits": "等权点散射体模型；非实测 SAXS，不含溶剂层与原子形状因子。" }, "scales": { "input_nm": 4.736488641388259, "reasoning_nm": 4.736488641388259, "reasoning_definition": "整个分子：最大原子间距" }, "source": "https://www.rcsb.org/structure/6LYZ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/6LYZ.pdb": "7a6b2e491466b965469fc7ea5ecf7ac816707703244716eb6cc7b473232f2fe0" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-GUIN-1EHZ", "family": "guinier_intensity", "family_version": "0.2.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "0.766", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "missing_one_third", "value": "0.449", "reason": "指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.3165007634233602" }, { "label": "B", "rule": "correct", "value": "0.766", "reason": "等权 Rg = 2.2384 nm，qRg = 0.895 ≤ 1.3，I/I0 = exp(−q²Rg²/3)。", "is_correct": true, "absolute_error": "0.0004992365766398" }, { "label": "C", "rule": "single_axis_spread_as_rg", "value": "0.847", "reason": "把单一坐标轴方向的均方根离散度当作回转半径（偏小），强度因而偏大。", "is_correct": false, "absolute_error": "0.0814992365766398" }, { "label": "D", "rule": "amplitude_not_intensity", "value": "0.875", "reason": "报告了散射振幅比（强度的平方根）而非强度比。", "is_correct": false, "absolute_error": "0.1094992365766398" } ], "excluded_candidates": [ { "rule": "half_dmax_as_rg", "value": "0.393", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "first_order_expansion", "value": "0.733", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "linear_in_q", "value": "0.742", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_unit_conversion", "value": "0.997", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "rg_nm": 2.2384079160659227, 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"0.3253782426156211" }, { "label": "B", "rule": "first_order_expansion", "value": "0.718", "reason": "只取一阶展开 1−q²Rg²/3。", "is_correct": false, "absolute_error": "0.0363782426156211" }, { "label": "C", "rule": "correct", "value": "0.754", "reason": "等权 Rg = 1.3137 nm，qRg = 0.920 ≤ 1.3，I/I0 = exp(−q²Rg²/3)。", "is_correct": true, "absolute_error": "0.0003782426156211" }, { "label": "D", "rule": "single_axis_spread_as_rg", "value": "0.810", "reason": "把单一坐标轴方向的均方根离散度当作回转半径（偏小），强度因而偏大。", "is_correct": false, "absolute_error": "0.0556217573843789" } ], "excluded_candidates": [ { "rule": "linear_in_q", "value": "0.736", "reason": "too close to the correct value" }, { "rule": "half_dmax_as_rg", "value": "0.458", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "amplitude_not_intensity", "value": "0.869", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_unit_conversion", "value": "0.997", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "rg_nm": 1.3136521502257867, "q_per_nm": 0.7, "q_rg": 0.9195565051580507, "dmax_nm": 4.372427082296514, "atoms": 486, "limits": "等权点散射体模型；非实测 SAXS，不含溶剂层与原子形状因子。" }, "scales": { "input_nm": 4.372427082296514, "reasoning_nm": 4.372427082296514, "reasoning_definition": "整个分子：最大原子间距" }, "source": "https://www.rcsb.org/structure/1BNA", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1BNA.pdb": "df42f1506792f191b957227b061360652adcf6f813eb69d9ec553067ea584670" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-EXT-1AON", "family": "assembly_extent", "family_version": "0.3.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "20.30", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "rg_from_dmax_solid_sphere", "value": "7.86", "reason": "按实心球关系由最大尺寸估算回转半径 Rg = √(3/5)·Dmax/2（空心外壳会低估）。", "is_correct": false, "absolute_error": "12.440520034225723" }, { "label": "B", "rule": "max_radius", "value": "11.21", "reason": "用最大中心距（半径而非直径或均方根）。", "is_correct": false, "absolute_error": "9.090520034225723" }, { "label": "C", "rule": "correct", "value": "20.30", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.000520034225723" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "27.44", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "7.139479965774277" } ], "excluded_candidates": [ { "rule": "centroid_diameter", "value": "22.42", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "19.14", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "mean_radius", "value": "6.61", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "8.83", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "two_rg", "value": "13.68", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_rms", "value": "4.88", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "17.66", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 8015, "component": null, "value_nm": 20.300520034225723, "dmax_nm": 20.300520034225723, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 20.300520034225723, "reasoning_nm": 20.300520034225723, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/1AON", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1AON-residue-points.xyz": "d3587366c916dbd2e00b65dd08078d3c6fff2b4a27f88566b2a14d5961086d70" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-RG-1AON", "family": "assembly_rg", "family_version": "0.3.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "6.84", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "single_axis_rms", "value": "4.88", "reason": "只算了一个坐标轴方向的均方根离散度，而不是三维距离。", "is_correct": false, "absolute_error": "1.960905534067554" }, { "label": "B", "rule": "correct", "value": "6.84", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.000905534067554" }, { "label": "C", "rule": "sphere_radius_from_rg", "value": "8.83", "reason": "按实心球关系 R = √(5/3)·Rg 换成半径。", "is_correct": false, "absolute_error": "1.989094465932446" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "27.44", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "20.599094465932446" } ], "excluded_candidates": [ { "rule": "mean_radius", "value": "6.61", "reason": "too close to the correct value" }, { "rule": "radius_of_gyration", "value": "6.84", "reason": "too close to the correct value" }, { "rule": "centroid_diameter", "value": "22.42", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "19.14", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "11.21", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "17.66", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "7.86", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_distance", "value": "20.30", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 8015, "component": null, "value_nm": 6.840905534067554, "dmax_nm": 20.300520034225723, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 20.300520034225723, "reasoning_nm": 20.300520034225723, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/1AON", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1AON-residue-points.xyz": "d3587366c916dbd2e00b65dd08078d3c6fff2b4a27f88566b2a14d5961086d70" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-GUIN-1AON", "family": "guinier_intensity", "family_version": "0.2.0", "ability": "inference", "correct_label": "D", "numeric_answer": { "value": "0.704", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "missing_one_third", "value": "0.349", "reason": "指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.3549943742731701" }, { "label": "B", "rule": "half_dmax_as_rg", "value": "0.462", "reason": "把最大尺寸的一半当作回转半径。", "is_correct": false, "absolute_error": "0.2419943742731701" }, { "label": "C", "rule": "first_order_expansion", "value": "0.649", "reason": "只取一阶展开 1−q²Rg²/3。", "is_correct": false, "absolute_error": "0.0549943742731701" }, { "label": "D", "rule": "correct", "value": "0.704", "reason": "等权 Rg = 6.8409 nm，qRg = 1.026 ≤ 1.3，I/I0 = exp(−q²Rg²/3)。", "is_correct": true, "absolute_error": "0.0000056257268299" } ], "excluded_candidates": [ { "rule": "linear_in_q", "value": "0.710", "reason": "too close to the correct value" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "amplitude_not_intensity", "value": "0.839", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_unit_conversion", "value": "0.996", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_spread_as_rg", "value": "0.837", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "rg_nm": 6.840905534067554, "q_per_nm": 0.15, "q_rg": 1.026135830110133, "dmax_nm": 20.300520034225723, "atoms": 8015, "limits": "等权点散射体模型；非实测 SAXS，不含溶剂层与原子形状因子。" }, "scales": { "input_nm": 20.300520034225723, "reasoning_nm": 20.300520034225723, "reasoning_definition": "整个分子：最大原子间距" }, "source": "https://www.rcsb.org/structure/1AON", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1AON-residue-points.xyz": "d3587366c916dbd2e00b65dd08078d3c6fff2b4a27f88566b2a14d5961086d70" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-EXT-1KX5", "family": "assembly_extent", "family_version": "0.3.0", "ability": "perception", "correct_label": "D", "numeric_answer": { "value": "16.87", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "single_axis_rms", "value": "2.61", "reason": "只算了一个坐标轴方向的均方根离散度，而不是三维距离。", "is_correct": false, "absolute_error": "14.264347965477064" }, { "label": "B", "rule": "mean_radius", "value": "3.57", "reason": "用中心距的算术平均。", "is_correct": false, "absolute_error": "13.304347965477064" }, { "label": "C", "rule": "max_radius", "value": "10.29", "reason": "用最大中心距（半径而非直径或均方根）。", "is_correct": false, "absolute_error": "6.584347965477064" }, { "label": "D", "rule": "correct", "value": "16.87", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.004347965477064" } ], "excluded_candidates": [ { "rule": "bounding_box_diagonal", "value": "20.44", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "centroid_diameter", "value": "20.57", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "15.13", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "5.03", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "two_rg", "value": "7.80", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "10.07", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "6.54", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "points": 1266, "component": null, "value_nm": 16.874347965477064, "dmax_nm": 16.874347965477064, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 16.874347965477064, "reasoning_nm": 16.874347965477064, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/1KX5", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1KX5-residue-points.xyz": "390e38ca9381d50b1bcf8b50f86bcf1c079bd875de61b115d48bd7ec1c95a19e" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-RG-1KX5", "family": "assembly_rg", "family_version": "0.3.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "3.90", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "single_axis_rms", "value": "2.61", "reason": "只算了一个坐标轴方向的均方根离散度，而不是三维距离。", "is_correct": false, "absolute_error": "1.289612511795535" }, { "label": "B", "rule": "mean_radius", "value": "3.57", "reason": "用中心距的算术平均。", "is_correct": false, "absolute_error": "0.329612511795535" }, { "label": "C", "rule": "correct", "value": "3.90", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.000387488204465" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "20.44", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "16.540387488204465" } ], "excluded_candidates": [ { "rule": "radius_of_gyration", "value": "3.90", "reason": "too close to the correct value" }, { "rule": "centroid_diameter", "value": "20.57", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "15.13", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "10.29", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "5.03", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "10.07", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "6.54", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_distance", "value": "16.87", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 1266, "component": null, "value_nm": 3.899612511795535, "dmax_nm": 16.874347965477064, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 16.874347965477064, "reasoning_nm": 16.874347965477064, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/1KX5", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1KX5-residue-points.xyz": "390e38ca9381d50b1bcf8b50f86bcf1c079bd875de61b115d48bd7ec1c95a19e" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-GUIN-1KX5", "family": "guinier_intensity", "family_version": "0.2.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "0.728", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "missing_one_third", "value": "0.387", "reason": "指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.3414676677399157" }, { "label": "B", "rule": "correct", "value": "0.728", "reason": "等权 Rg = 3.8996 nm，qRg = 0.975 ≤ 1.3，I/I0 = exp(−q²Rg²/3)。", "is_correct": true, "absolute_error": "0.0004676677399157" }, { "label": "C", "rule": "amplitude_not_intensity", "value": "0.854", "reason": "报告了散射振幅比（强度的平方根）而非强度比。", "is_correct": false, "absolute_error": "0.1255323322600843" }, { "label": "D", "rule": "single_axis_spread_as_rg", "value": "0.868", "reason": "把单一坐标轴方向的均方根离散度当作回转半径（偏小），强度因而偏大。", "is_correct": false, "absolute_error": "0.1395323322600843" } ], "excluded_candidates": [ { "rule": "linear_in_q", "value": "0.723", "reason": "too close to the correct value" }, { "rule": "half_dmax_as_rg", "value": "0.227", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "first_order_expansion", "value": "0.683", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_unit_conversion", "value": "0.997", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "rg_nm": 3.899612511795535, "q_per_nm": 0.25, "q_rg": 0.9749031279488838, "dmax_nm": 16.874347965477067, "atoms": 1266, "limits": "等权点散射体模型；非实测 SAXS，不含溶剂层与原子形状因子。" }, "scales": { "input_nm": 16.874347965477067, "reasoning_nm": 16.874347965477067, "reasoning_definition": "整个分子：最大原子间距" }, "source": "https://www.rcsb.org/structure/1KX5", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1KX5-residue-points.xyz": "390e38ca9381d50b1bcf8b50f86bcf1c079bd875de61b115d48bd7ec1c95a19e" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-EXT-1A34", "family": "assembly_extent", "family_version": "0.3.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "17.30", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "sphere_radius_from_rg", "value": "9.48", "reason": "按实心球关系 R = √(5/3)·Rg 换成半径。", "is_correct": false, "absolute_error": "7.817842370076104" }, { "label": "B", "rule": "correct", "value": "17.30", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.002157629923896" }, { "label": "C", "rule": "sphere_diameter_from_rg", "value": "18.95", "reason": "按实心球关系由回转半径推直径 D = 2√(5/3)·Rg（空心外壳会高估）。", "is_correct": false, "absolute_error": "1.652157629923896" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "28.60", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "11.302157629923896" } ], "excluded_candidates": [ { "rule": "centroid_diameter", "value": "17.30", "reason": "too close to the correct value" }, { "rule": "largest_axis_span", "value": "16.51", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "mean_radius", "value": "7.31", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "8.65", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "two_rg", "value": "14.68", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_rms", "value": "4.24", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "6.70", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 8820, "component": null, "value_nm": 17.297842370076104, "dmax_nm": 17.297842370076104, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 17.297842370076104, "reasoning_nm": 17.297842370076104, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/1A34", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1A34-capsid-CA.xyz": "7b54ce07230e83764053971e3fb1d2f7280bc00b28b0d2af09cb6f23dab35ab0" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-RG-1A34", "family": "assembly_rg", "family_version": "0.3.0", "ability": "perception", "correct_label": "A", "numeric_answer": { "value": "7.34", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "7.34", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.000308653022393" }, { "label": "B", "rule": "sphere_radius_from_rg", "value": "9.48", "reason": "按实心球关系 R = √(5/3)·Rg 换成半径。", "is_correct": false, "absolute_error": "2.140308653022393" }, { "label": "C", "rule": "sphere_diameter_from_rg", "value": "18.95", "reason": "按实心球关系由回转半径推直径 D = 2√(5/3)·Rg（空心外壳会高估）。", "is_correct": false, "absolute_error": "11.610308653022393" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "28.60", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "21.260308653022393" } ], "excluded_candidates": [ { "rule": "mean_radius", "value": "7.31", "reason": "too close to the correct value" }, { "rule": "radius_of_gyration", "value": "7.34", "reason": "too close to the correct value" }, { "rule": "centroid_diameter", "value": "17.30", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "16.51", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "8.65", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_rms", "value": "4.24", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "6.70", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_distance", "value": "17.30", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 8820, "component": null, "value_nm": 7.339691346977607, "dmax_nm": 17.297842370076104, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 17.297842370076104, "reasoning_nm": 17.297842370076104, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/1A34", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1A34-capsid-CA.xyz": "7b54ce07230e83764053971e3fb1d2f7280bc00b28b0d2af09cb6f23dab35ab0" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-GUIN-1A34", "family": "guinier_intensity", "family_version": "0.2.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "0.703", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "missing_one_third", "value": "0.348", "reason": "指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.3553099056409587" }, { "label": "B", "rule": "correct", "value": "0.703", "reason": "等权 Rg = 7.3397 nm，qRg = 1.028 ≤ 1.3，I/I0 = exp(−q²Rg²/3)。", "is_correct": true, "absolute_error": "0.0003099056409587" }, { "label": "C", "rule": "amplitude_not_intensity", "value": "0.839", "reason": "报告了散射振幅比（强度的平方根）而非强度比。", "is_correct": false, "absolute_error": "0.1356900943590413" }, { "label": "D", "rule": "single_axis_spread_as_rg", "value": "0.889", "reason": "把单一坐标轴方向的均方根离散度当作回转半径（偏小），强度因而偏大。", "is_correct": false, "absolute_error": "0.1856900943590413" } ], "excluded_candidates": [ { "rule": "linear_in_q", "value": "0.710", "reason": "too close to the correct value" }, { "rule": "half_dmax_as_rg", "value": "0.613", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "first_order_expansion", "value": "0.648", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_unit_conversion", "value": "0.996", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "rg_nm": 7.339691346977607, "q_per_nm": 0.14, "q_rg": 1.027556788576865, "dmax_nm": 17.297842370076104, "atoms": 8820, "limits": "等权点散射体模型；非实测 SAXS，不含溶剂层与原子形状因子。" }, "scales": { "input_nm": 17.297842370076104, "reasoning_nm": 17.297842370076104, "reasoning_definition": "整个分子：最大原子间距" }, "source": "https://www.rcsb.org/structure/1A34", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1A34-capsid-CA.xyz": "7b54ce07230e83764053971e3fb1d2f7280bc00b28b0d2af09cb6f23dab35ab0" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-CAPS-1A34", "family": "capsid_architecture", "family_version": "0.3.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "12", "unit": "", "decimals": 0, "tolerance": "0.4" }, "option_audit": [ { "label": "A", "rule": "hexons_only", "value": "0", "reason": "只数了六邻体，漏掉 12 个五邻体。", "is_correct": false, "absolute_error": "12" }, { "label": "B", "rule": "all_hexamers", "value": "10", "reason": "把所有亚基都当作六聚体。", "is_correct": false, "absolute_error": "2" }, { "label": "C", "rule": "correct", "value": "12", "reason": "N = 60 个 CP，T = N/60 = 1；五邻体 12 个，六邻体 10(T−1)。", "is_correct": true, "absolute_error": "0" }, { "label": "D", "rule": "copies_as_capsomers", "value": "60", "reason": "把亚基数当作壳粒数。", "is_correct": false, "absolute_error": "48" } ], "excluded_candidates": [ { "rule": "all_pentamers", "value": "12", "reason": "too close to the correct value" }, { "rule": "pentons_only", "value": "12", "reason": "too close to the correct value" } ], "rank": { "target": 1, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "copies": 60, "T": 1, "component": "CP", "relation": "Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。" }, "scales": { "input_nm": 14.016398217445166, "reasoning_nm": 14.016398217445166, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/1A34", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1A34-subunit-centroids.txt": "4f1f0dd1cce1a169482537e82e8bcc149623b0798d43ae40a380a408b2bb5335" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-EXT-6CGR", "family": "assembly_extent", "family_version": "0.3.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "113.70", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "max_radius", "value": "56.86", "reason": "用最大中心距（半径而非直径或均方根）。", "is_correct": false, "absolute_error": "56.83876316688763" }, { "label": "B", "rule": "correct", "value": "113.70", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.00123683311237" }, { "label": "C", "rule": "wrong_selection", "value": "125.17", "reason": "用了全部组分的点，而题目只问指定组分。", "is_correct": false, "absolute_error": "11.47123683311237" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "188.01", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "74.31123683311237" } ], "excluded_candidates": [ { "rule": "centroid_diameter", "value": "113.71", "reason": "too close to the correct value" }, { "rule": "largest_axis_span", "value": "113.45", "reason": "too close to the correct value" }, { "rule": "mean_radius", "value": "53.72", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "69.37", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "two_rg", "value": "107.47", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_rms", "value": "31.02", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "138.75", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "44.04", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 960, "component": "VP5", "value_nm": 113.69876316688763, "dmax_nm": 113.69876316688763, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 125.16983166166679, "reasoning_nm": 113.69876316688763, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/6CGR", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/6CGR-chain-centroids.txt": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-RG-6CGR", "family": "assembly_rg", "family_version": "0.3.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "53.74", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "single_axis_rms", "value": "31.02", "reason": "只算了一个坐标轴方向的均方根离散度，而不是三维距离。", "is_correct": false, "absolute_error": "22.71670080974997" }, { "label": "B", "rule": "correct", "value": "53.74", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.00329919025003" }, { "label": "C", "rule": "wrong_selection", "value": "125.17", "reason": "用了全部组分的点，而题目只问指定组分。", "is_correct": false, "absolute_error": "71.43329919025003" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "188.01", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "134.27329919025003" } ], "excluded_candidates": [ { "rule": "mean_radius", "value": "53.72", "reason": "too close to the correct value" }, { "rule": "radius_of_gyration", "value": "53.74", "reason": "too close to the correct value" }, { "rule": "centroid_diameter", "value": "113.71", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "113.45", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "56.86", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "69.37", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "138.75", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "44.04", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_distance", "value": "113.70", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 960, "component": "VP5", "value_nm": 53.73670080974997, "dmax_nm": 113.69876316688763, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 125.16983166166679, "reasoning_nm": 113.69876316688763, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/6CGR", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/6CGR-chain-centroids.txt": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-T-6CGR", "family": "capsid_architecture", "family_version": "0.3.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "16", "unit": "", "decimals": 0, "tolerance": "0.4" }, "option_audit": [ { "label": "A", "rule": "neighbouring_allowed_T_13", "value": "13", "reason": "相邻的允许三角剖分数 T=13；与 N/60 不符。", "is_correct": false, "absolute_error": "3" }, { "label": "B", "rule": "correct", "value": "16", "reason": "N = 960 个 VP5，T = N/60 = 16；五邻体 12 个，六邻体 10(T−1)。", "is_correct": true, "absolute_error": "0" }, { "label": "C", "rule": "neighbouring_allowed_T_19", "value": "19", "reason": "相邻的允许三角剖分数 T=19；与 N/60 不符。", "is_correct": false, "absolute_error": "3" }, { "label": "D", "rule": "neighbouring_allowed_T_21", "value": "21", "reason": "相邻的允许三角剖分数 T=21；与 N/60 不符。", "is_correct": false, "absolute_error": "5" } ], "excluded_candidates": [ { "rule": "neighbouring_allowed_T_12", "value": "12", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "copies": 960, "T": 16, "component": "VP5", "relation": "Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。" }, "scales": { "input_nm": 125.16983166166679, "reasoning_nm": 113.69876316688763, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/6CGR", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/6CGR-chain-centroids.txt": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-CAPS-6CGR", "family": "capsid_architecture", "family_version": "0.3.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "162", "unit": "", "decimals": 0, "tolerance": "0.4" }, "option_audit": [ { "label": "A", "rule": "hexons_only", "value": "150", "reason": "只数了六邻体，漏掉 12 个五邻体。", "is_correct": false, "absolute_error": "12" }, { "label": "B", "rule": "all_hexamers", "value": "160", "reason": "把所有亚基都当作六聚体。", "is_correct": false, "absolute_error": "2" }, { "label": "C", "rule": "correct", "value": "162", "reason": "N = 960 个 VP5，T = N/60 = 16；五邻体 12 个，六邻体 10(T−1)。", "is_correct": true, "absolute_error": "0" }, { "label": "D", "rule": "all_pentamers", "value": "192", "reason": "把所有亚基都当作五聚体。", "is_correct": false, "absolute_error": "30" } ], "excluded_candidates": [ { "rule": "pentons_only", "value": "12", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "copies_as_capsomers", "value": "960", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "copies": 960, "T": 16, "component": "VP5", "relation": "Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。" }, "scales": { "input_nm": 125.16983166166679, "reasoning_nm": 113.69876316688763, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/6CGR", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/6CGR-chain-centroids.txt": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-HEX-6CGR", "family": "capsid_architecture", "family_version": "0.3.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "150", "unit": "", "decimals": 0, "tolerance": "0.4" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "150", "reason": "N = 960 个 VP5，T = N/60 = 16；五邻体 12 个，六邻体 10(T−1)。", "is_correct": true, "absolute_error": "0" }, { "label": "B", "rule": "all_hexamers", "value": "160", "reason": "把所有亚基都当作六聚体。", "is_correct": false, "absolute_error": "10" }, { "label": "C", "rule": "all_capsomers", "value": "162", "reason": "把五邻体也算作六邻体。", "is_correct": false, "absolute_error": "12" }, { "label": "D", "rule": "hexon_subunits", "value": "900", "reason": "报告了六邻体中的亚基数而非六邻体数。", "is_correct": false, "absolute_error": "750" } ], "excluded_candidates": [ { "rule": "pentons_as_hexons", "value": "12", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "copies": 960, "T": 16, "component": "VP5", "relation": "Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。" }, "scales": { "input_nm": 125.16983166166679, "reasoning_nm": 113.69876316688763, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/6CGR", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/6CGR-chain-centroids.txt": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-EXT-7ARQ", "family": "assembly_extent", "family_version": "0.3.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "33.87", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "max_radius", "value": "17.65", "reason": "用最大中心距（半径而非直径或均方根）。", "is_correct": false, "absolute_error": "16.22108354629358" }, { "label": "B", "rule": "largest_axis_span", "value": "29.62", "reason": "只取单一坐标轴上的最大跨度。", "is_correct": false, "absolute_error": "4.25108354629358" }, { "label": "C", "rule": "correct", "value": "33.87", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.00108354629358" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "41.47", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "7.59891645370642" } ], "excluded_candidates": [ { "rule": "centroid_diameter", "value": "35.30", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "mean_radius", "value": "8.70", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "12.12", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "two_rg", "value": "18.77", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_rms", "value": "6.59", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "24.23", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "13.12", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 2689, "component": null, "value_nm": 33.87108354629358, "dmax_nm": 33.87108354629358, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 33.87108354629358, "reasoning_nm": 33.87108354629358, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/7ARQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/7ARQ-nucleotide-points.txt": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-RG-7ARQ", "family": "assembly_rg", "family_version": "0.3.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "9.39", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "single_axis_rms", "value": "6.59", "reason": "只算了一个坐标轴方向的均方根离散度，而不是三维距离。", "is_correct": false, "absolute_error": "2.79584241011186" }, { "label": "B", "rule": "mean_radius", "value": "8.70", "reason": "用中心距的算术平均。", "is_correct": false, "absolute_error": "0.68584241011186" }, { "label": "C", "rule": "correct", "value": "9.39", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.00415758988814" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "41.47", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "32.08415758988814" } ], "excluded_candidates": [ { "rule": "radius_of_gyration", "value": "9.39", "reason": "too close to the correct value" }, { "rule": "centroid_diameter", "value": "35.30", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "29.62", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "17.65", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "12.12", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "24.23", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "13.12", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_distance", "value": "33.87", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 2689, "component": null, "value_nm": 9.38584241011186, "dmax_nm": 33.87108354629358, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 33.87108354629358, "reasoning_nm": 33.87108354629358, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/7ARQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/7ARQ-nucleotide-points.txt": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-EXT-7ARQ-SCAF", "family": "assembly_extent", "family_version": "0.3.0", "ability": "perception", "correct_label": "D", "numeric_answer": { "value": "32.42", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "sphere_radius_from_rg", "value": "11.91", "reason": "按实心球关系 R = √(5/3)·Rg 换成半径。", "is_correct": false, "absolute_error": "20.51051105781647" }, { "label": "B", "rule": "sphere_diameter_from_rg", "value": "23.81", "reason": "按实心球关系由回转半径推直径 D = 2√(5/3)·Rg（空心外壳会高估）。", "is_correct": false, "absolute_error": "8.61051105781647" }, { "label": "C", "rule": "largest_axis_span", "value": "28.58", "reason": "只取单一坐标轴上的最大跨度。", "is_correct": false, "absolute_error": "3.84051105781647" }, { "label": "D", "rule": "correct", "value": "32.42", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.00051105781647" } ], "excluded_candidates": [ { "rule": "bounding_box_diagonal", "value": "40.59", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "centroid_diameter", "value": "34.08", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "mean_radius", "value": "8.56", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "17.04", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "two_rg", "value": "18.45", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_rms", "value": "6.44", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "12.56", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "wrong_selection", "value": "33.87", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "points": 1317, "component": "scaffold", "value_nm": 32.42051105781647, "dmax_nm": 32.42051105781647, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 33.87108354629358, "reasoning_nm": 32.42051105781647, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/7ARQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/7ARQ-nucleotide-points.txt": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-RG-7ARQ-SCAF", "family": "assembly_rg", "family_version": "0.3.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "9.22", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "single_axis_rms", "value": "6.44", "reason": "只算了一个坐标轴方向的均方根离散度，而不是三维距离。", "is_correct": false, "absolute_error": "2.78315996138367" }, { "label": "B", "rule": "mean_radius", "value": "8.56", "reason": "用中心距的算术平均。", "is_correct": false, "absolute_error": "0.66315996138367" }, { "label": "C", "rule": "correct", "value": "9.22", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.00315996138367" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "40.59", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "31.36684003861633" } ], "excluded_candidates": [ { "rule": "radius_of_gyration", "value": "9.22", "reason": "too close to the correct value" }, { "rule": "centroid_diameter", "value": "34.08", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "28.58", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "17.04", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "11.91", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "23.81", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "12.56", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "wrong_selection", "value": "33.87", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_distance", "value": "32.42", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 1317, "component": "scaffold", "value_nm": 9.22315996138367, "dmax_nm": 32.42051105781647, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 33.87108354629358, "reasoning_nm": 32.42051105781647, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/7ARQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/7ARQ-nucleotide-points.txt": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-GUIN-7ARQ", "family": "guinier_intensity", "family_version": "0.2.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "0.655", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "half_dmax_as_rg", "value": "0.252", "reason": "把最大尺寸的一半当作回转半径。", "is_correct": false, "absolute_error": "0.4031759973550693" }, { "label": "B", "rule": "missing_one_third", "value": "0.281", "reason": "指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.3741759973550693" }, { "label": "C", "rule": "correct", "value": "0.655", "reason": "等权 Rg = 9.3858 nm，qRg = 1.126 ≤ 1.3，I/I0 = exp(−q²Rg²/3)。", "is_correct": true, "absolute_error": "0.0001759973550693" }, { "label": "D", "rule": "single_axis_spread_as_rg", "value": "0.812", "reason": "把单一坐标轴方向的均方根离散度当作回转半径（偏小），强度因而偏大。", "is_correct": false, "absolute_error": "0.1568240026449307" } ], "excluded_candidates": [ { "rule": "first_order_expansion", "value": "0.577", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "linear_in_q", "value": "0.687", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "amplitude_not_intensity", "value": "0.809", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_unit_conversion", "value": "0.996", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "rg_nm": 9.38584241011186, "q_per_nm": 0.12, "q_rg": 1.126301089213423, "dmax_nm": 33.871083546293576, "atoms": 2689, "limits": "等权点散射体模型；非实测 SAXS，不含溶剂层与原子形状因子。" }, "scales": { "input_nm": 33.871083546293576, "reasoning_nm": 33.871083546293576, "reasoning_definition": "整个分子：最大原子间距" }, "source": "https://www.rcsb.org/structure/7ARQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/7ARQ-nucleotide-points.txt": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DEB-7ARQ-018", "family": "debye_intensity", "family_version": "0.3.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "0.418", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "0.418", "reason": "Debye 公式对全部点对取向平均：I/I0 = [N + 2Σ sin(qr)/(qr)]/N²，N = 2689；qRg = 1.69。", "is_correct": true, "absolute_error": "0.0002388334592175" }, { "label": "B", "rule": "sphere_radius_equals_rg", "value": "0.551", "reason": "把回转半径直接当作均匀球的半径（应为 √(5/3)·Rg），强度偏大。", "is_correct": false, "absolute_error": "0.1332388334592175" }, { "label": "C", "rule": "guinier_single_axis_spread", "value": "0.626", "reason": "用 Guinier 近似，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.2082388334592175" }, { "label": "D", "rule": "amplitude_not_intensity", "value": "0.646", "reason": "报告了平方根（振幅比）而非强度比。", "is_correct": false, "absolute_error": "0.2282388334592175" } ], "excluded_candidates": [ { "rule": "without_self_terms", "value": "0.418", "reason": "too close to the correct value" }, { "rule": "guinier_outside_range", "value": "0.386", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "uniform_sphere_same_rg", "value": "0.358", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_orientation_x", "value": "0.331", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "s_convention", "value": "0.002", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_divided_by_ten", "value": "0.991", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_missing_one_third", "value": "0.058", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_as_rg", "value": "0.045", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "intensity_squared", "value": "0.175", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 2689, "q_per_nm": 0.18, "rg_nm": 9.38584241011186, "q_rg": 1.6894516338201346, "dmax_nm": 33.87108354629358, "probe_length_nm": 34.90658503988659, "limits": "等权点散射体（约简表示）；非实测 SAXS，不含溶剂层、形状因子与构象涨落。" }, "scales": { "input_nm": 33.87108354629358, "reasoning_nm": 33.87108354629358, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/7ARQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/7ARQ-nucleotide-points.txt": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DEB-7ARQ-030", "family": "debye_intensity", "family_version": "0.3.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "0.137", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "guinier_missing_one_third", "value": "0.000", "reason": "用 Guinier 近似且指数中漏掉 1/3（e^{−q²Rg²}）。", "is_correct": false, "absolute_error": "0.13739547012023534" }, { "label": "B", "rule": "correct", "value": "0.137", "reason": "Debye 公式对全部点对取向平均：I/I0 = [N + 2Σ sin(qr)/(qr)]/N²，N = 2689；qRg = 2.82。", "is_correct": true, "absolute_error": "0.00039547012023534" }, { "label": "C", "rule": "guinier_single_axis_spread", "value": "0.272", "reason": "用 Guinier 近似，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.13460452987976466" }, { "label": "D", "rule": "amplitude_not_intensity", "value": "0.371", "reason": "报告了平方根（振幅比）而非强度比。", "is_correct": false, "absolute_error": "0.23360452987976466" } ], "excluded_candidates": [ { "rule": "without_self_terms", "value": "0.137", "reason": "too close to the correct value" }, { "rule": "guinier_outside_range", "value": "0.071", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "uniform_sphere_same_rg", "value": "0.029", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_orientation_x", "value": "0.031", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "s_convention", "value": "0.002", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_divided_by_ten", "value": "0.974", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_as_rg", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "intensity_squared", "value": "0.019", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg", "value": "0.161", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 2689, "q_per_nm": 0.3, "rg_nm": 9.38584241011186, "q_rg": 2.8157527230335577, "dmax_nm": 33.87108354629358, "probe_length_nm": 20.943951023931955, "limits": "等权点散射体（约简表示）；非实测 SAXS，不含溶剂层、形状因子与构象涨落。" }, "scales": { "input_nm": 33.87108354629358, "reasoning_nm": 33.87108354629358, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/7ARQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/7ARQ-nucleotide-points.txt": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-7ARQ-050", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "D", "numeric_answer": { "value": "0.159", "unit": "nm^-1", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "reported_as_s", "value": "0.025", "reason": "求对了交点，却以 s = 2 sinθ/λ（= q/2π）报告。", "is_correct": false, "absolute_error": "0.1336070534551901" }, { "label": "B", "rule": "guinier_missing_one_third_root", "value": "0.089", "reason": "用 Guinier 近似求 q，且指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.0696070534551901" }, { "label": "C", "rule": "uniform_sphere_root", "value": "0.150", "reason": "把颗粒当作 Rg 相同的均匀实心球求交点。", "is_correct": false, "absolute_error": "0.0086070534551901" }, { "label": "D", "rule": "correct", "value": "0.159", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.50 的 q。", "is_correct": true, "absolute_error": "0.0003929465448099" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.154", "reason": "too close to the correct value" }, { "rule": "single_orientation_root", "value": "0.144", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "target_as_amplitude", "value": "0.236", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "dmax_sphere_root", "value": "0.107", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.016", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_root", "value": "0.085", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg_root", "value": "0.193", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_single_axis_root", "value": "0.219", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "points": 2689, "target": 0.5, "q_star": 0.1586070534551901, "q_rg": 1.488660808862602, "rg_nm": 9.38584241011186, "dmax_nm": 33.87108354629358, "design_note": "设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。", "limits": "等权点散射体（约简表示）；非实测 SAXS。" }, "scales": { "input_nm": 33.87108354629358, "reasoning_nm": 33.87108354629358, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/7ARQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/7ARQ-nucleotide-points.txt": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-7ARQ-030", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "A", "numeric_answer": { "value": "0.217", "unit": "nm^-1", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "0.217", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.30 的 q。", "is_correct": true, "absolute_error": "0.00031041102492305" }, { "label": "B", "rule": "sphere_radius_equals_rg_root", "value": "0.250", "reason": "把回转半径直接当作均匀球的半径求交点（球偏小，q 偏大）。", "is_correct": false, "absolute_error": "0.03331041102492305" }, { "label": "C", "rule": "guinier_single_axis_root", "value": "0.289", "reason": "用 Guinier 反解，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.07231041102492305" }, { "label": "D", "rule": "target_as_amplitude", "value": "0.344", "reason": "把目标值当作振幅比（强度的平方根）求交点。", "is_correct": false, "absolute_error": "0.12731041102492305" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.202", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "uniform_sphere_root", "value": "0.194", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_orientation_root", "value": "0.187", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_as_s", "value": "0.034", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "dmax_sphere_root", "value": "0.138", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.022", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_missing_one_third_root", "value": "0.117", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_root", "value": "0.112", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 2689, "target": 0.3, "q_star": 0.21668958897507695, "q_rg": 2.0338143340319843, "rg_nm": 9.38584241011186, "dmax_nm": 33.87108354629358, "design_note": "设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。", "limits": "等权点散射体（约简表示）；非实测 SAXS。" }, "scales": { "input_nm": 33.87108354629358, "reasoning_nm": 33.87108354629358, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/7ARQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/7ARQ-nucleotide-points.txt": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-7ARQ-SCAF-020", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "B", "numeric_answer": { "value": "0.262", "unit": "nm^-1", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "uniform_sphere_root", "value": "0.224", "reason": "把颗粒当作 Rg 相同的均匀实心球求交点。", "is_correct": false, "absolute_error": "0.03845042870538315" }, { "label": "B", "rule": "correct", "value": "0.262", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.20 的 q。", "is_correct": true, "absolute_error": "0.00045042870538315" }, { "label": "C", "rule": "guinier_single_axis_root", "value": "0.341", "reason": "用 Guinier 反解，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.07854957129461685" }, { "label": "D", "rule": "target_as_amplitude", "value": "0.417", "reason": "把目标值当作振幅比（强度的平方根）求交点。", "is_correct": false, "absolute_error": "0.15454957129461685" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.238", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_orientation_root", "value": "0.218", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_as_s", "value": "0.042", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "dmax_sphere_root", "value": "0.165", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.026", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_missing_one_third_root", "value": "0.138", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_root", "value": "0.136", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg_root", "value": "0.289", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 1317, "target": 0.2, "q_star": 0.26245042870538315, "q_rg": 2.4206222858834696, "rg_nm": 9.22315996138367, "dmax_nm": 32.42051105781647, "design_note": "设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。", "limits": "等权点散射体（约简表示）；非实测 SAXS。" }, "scales": { "input_nm": 33.87108354629358, "reasoning_nm": 32.42051105781647, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/7ARQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/7ARQ-nucleotide-points.txt": "71f83b1113cd60a7bd076679b1cefcfd3678258ff40a115715078c4b93dded89" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DEB-6CGR", "family": "debye_intensity", "family_version": "0.3.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "0.257", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "guinier_missing_one_third", "value": "0.029", "reason": "用 Guinier 近似且指数中漏掉 1/3（e^{−q²Rg²}）。", "is_correct": false, "absolute_error": "0.2275440071787292" }, { "label": "B", "rule": "intensity_squared", "value": "0.066", "reason": "把算出的强度当成振幅又平方了一次（与“振幅当强度”方向相反的混淆）。", "is_correct": false, "absolute_error": "0.1905440071787292" }, { "label": "C", "rule": "correct", "value": "0.257", "reason": "Debye 公式对全部点对取向平均：I/I0 = [N + 2Σ sin(qr)/(qr)]/N²，N = 960；qRg = 1.88。", "is_correct": true, "absolute_error": "0.0004559928212708" }, { "label": "D", "rule": "guinier_outside_range", "value": "0.308", "reason": "在 qRg = 1.88 > 1.3 处仍用 Guinier 近似。", "is_correct": false, "absolute_error": "0.0514559928212708" } ], "excluded_candidates": [ { "rule": "uniform_sphere_same_rg", "value": "0.272", "reason": "too close to the correct value" }, { "rule": "single_orientation_x", "value": "0.257", "reason": "too close to the correct value" }, { "rule": "without_self_terms", "value": "0.256", "reason": "too close to the correct value" }, { "rule": "guinier_half_dmax_as_rg", "value": "0.267", "reason": "too close to the correct value" }, { "rule": "amplitude_not_intensity", "value": "0.507", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "s_convention", "value": "0.003", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_divided_by_ten", "value": "0.988", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg", "value": "0.474", "reason": "valid but not selected (rank balance / 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"numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-6CGR", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "C", "numeric_answer": { "value": "0.0259", "unit": "nm^-1", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "reported_as_s", "value": "0.0041", "reason": "求对了交点，却以 s = 2 sinθ/λ（= q/2π）报告。", "is_correct": false, "absolute_error": "0.021798346349785058" }, { "label": "B", "rule": "guinier_missing_one_third_root", "value": "0.0155", "reason": "用 Guinier 近似求 q，且指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.010398346349785058" }, { "label": "C", "rule": "correct", "value": "0.0259", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.50 的 q。", "is_correct": true, "absolute_error": "0.000001653650214942" }, { "label": "D", "rule": "guinier_single_axis_root", "value": "0.0465", "reason": "用 Guinier 反解，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.020601653650214942" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.0268", "reason": "too close to the correct value" }, { "rule": "uniform_sphere_root", "value": "0.0262", "reason": "too close to the correct value" }, { "rule": "single_orientation_root", "value": "0.0259", "reason": "too close to the correct value" }, { "rule": "guinier_half_dmax_root", "value": "0.0254", "reason": "too close to the correct value" }, { "rule": "target_as_amplitude", "value": "0.0353", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "dmax_sphere_root", "value": "0.0319", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.0026", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg_root", "value": "0.0338", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 960, "target": 0.5, "q_star": 0.025898346349785058, "q_rg": 1.3916916892656799, "rg_nm": 53.73670080974997, "dmax_nm": 113.69876316688763, "design_note": "设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。", "limits": "等权点散射体（约简表示）；非实测 SAXS。" }, "scales": { "input_nm": 125.16983166166679, "reasoning_nm": 113.69876316688763, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/6CGR", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/6CGR-chain-centroids.txt": "ac131b47d238f2caca8b7e49ecdfeca1dacb17fd05dd87909b6efc884c6aff33" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-SL-SHELL-X", "family": "superlattice_shell", "family_version": "0.1.0", "ability": "perception", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "6 at 39.80 nm", "rule": "second_shell", "reason": "报告了第二壳层（常规晶胞边长处的 6 个）。", "is_correct": false }, { "label": "B", "value": "8 at 28.14 nm", "rule": "bcc_assumption", "reason": "误认作体心立方，按 8 个最近邻计。", "is_correct": false }, { "label": "C", "value": "5 at 28.14 nm", "rule": "surface_particle", "reason": "数的是晶粒表面粒子的最近邻（表面缺配位）。", "is_correct": false }, { "label": "D", "value": "12 at 28.14 nm", "rule": "correct", "reason": "中心粒子的最近壳层：12 个，28.142850 nm（= a/√2）。", "is_correct": true } ], "excluded_candidates": [ { "rule": "third_shell", "value": "24 at 48.74 nm", "reason": "有效但未选（可信度排序）" }, { "rule": "mixed_shells", "value": "6 at 28.14 nm", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "particles": 177, "shells": [ { "distance_nm": 28.14285, "count": 12 }, { "distance_nm": 39.8, "count": 6 }, { "distance_nm": 48.744846, "count": 24 } ], "a_nm": 39.79999988206493, "table1": { "nearest_neighbor_nm": 28.1, "unit_cell_edge_nm": 39.8, "percent_gold": 3.74 }, "limits": "按论文 SAXS 晶胞参数构建的理想 FCC 模型，不是实测粒子坐标。" }, "scales": { "input_nm": 168.85710024502347, "reasoning_nm": 56.28570058218755, "reasoning_definition": "中心粒子与最近壳层的最大间距" }, "source": "Hill, Macfarlane, Senesi, Lee, Park, Mirkin, Nano Lett. 8, 2341 (2008), Table 1, https://doi.org/10.1021/nl8011787 ; open author manuscript https://pmc.ncbi.nlm.nih.gov/articles/PMC8191496/", "license": "参数为事实数据；未转载论文文字或图", "legacy_qa": null, "input_hashes": { "assets/families/superlattices/Au-FCC-X-linker.xyz": "0d2075819cc569c0e2cf0653e179c606fdf0d227d8e85cc01b39c5b012c10748" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-SL-EDGE-26", "family": "superlattice_metric", "family_version": "0.1.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "57.00", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "d111", "value": "32.91", "reason": "报告了密排面间距。", "is_correct": false, "absolute_error": "24.089999887486304" }, { "label": "B", "rule": "nearest_neighbour", "value": "40.31", "reason": "把最近邻间距当作晶胞边长。", "is_correct": false, "absolute_error": "16.689999887486304" }, { "label": "C", "rule": "correct", "value": "57.00", "reason": "由坐标得 FCC：最近邻 12 个 40.3051 nm，第二壳层 6 个 a = 57.0000 nm；按定义计算。", "is_correct": true, "absolute_error": "1.12513696E-7" }, { "label": "D", "rule": "third_shell_distance", "value": "69.81", "reason": "把第三近邻距离当作晶胞边长。", "is_correct": false, "absolute_error": "12.810000112513696" } ], "excluded_candidates": [ { "rule": "face_diagonal", "value": "80.61", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "body_diagonal", "value": "98.73", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d200", "value": "28.50", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "primitive_cell_root", "value": "35.91", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "particles": 177, "nn_nm": 40.305086280848165, "a_nm": 56.999999887486304, "table1": { "nearest_neighbor_nm": 40.3, "unit_cell_edge_nm": 57.0, "percent_gold": 1.27 }, "core_nm": null, "limits": "按论文 SAXS 晶胞参数构建的理想 FCC 模型；Bragg 位置对应无限完美晶格，不含形状因子与峰宽。" }, "scales": { "input_nm": 241.83051993256018, "reasoning_nm": 56.999999887486304, "reasoning_definition": "晶格周期：常规晶胞边长 a" }, "source": "Hill, Macfarlane, Senesi, Lee, Park, Mirkin, Nano Lett. 8, 2341 (2008), Table 1, https://doi.org/10.1021/nl8011787 ; open author manuscript https://pmc.ncbi.nlm.nih.gov/articles/PMC8191496/", "license": "参数为事实数据；未转载论文文字或图", "legacy_qa": null, "input_hashes": { "assets/families/superlattices/Au-FCC-26-linker.xyz": "152c15ea323565ed5bf2f7dc5af21fed31e7c13f95f5c5f9affa534772281ca5" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-SL-EDGE-52", "family": "superlattice_metric", "family_version": "0.1.0", "ability": "perception", "correct_label": "D", "numeric_answer": { "value": "76.60", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "d200", "value": "38.30", "reason": "报告了 (200) 面间距 a/2。", "is_correct": false, "absolute_error": "38.30000001617821" }, { "label": "B", "rule": "d111", "value": "44.23", "reason": "报告了密排面间距。", "is_correct": false, "absolute_error": "32.37000001617821" }, { "label": "C", "rule": "nearest_neighbour", "value": "54.16", "reason": "把最近邻间距当作晶胞边长。", "is_correct": false, "absolute_error": "22.44000001617821" }, { "label": "D", "rule": "correct", "value": "76.60", "reason": "由坐标得 FCC：最近邻 12 个 54.1644 nm，第二壳层 6 个 a = 76.6000 nm；按定义计算。", "is_correct": true, "absolute_error": "1.617821E-8" } ], "excluded_candidates": [ { "rule": "face_diagonal", "value": "108.33", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "body_diagonal", "value": "132.68", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "third_shell_distance", "value": "93.82", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "primitive_cell_root", "value": "48.25", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "particles": 177, "nn_nm": 54.1643792451307, "a_nm": 76.60000001617821, "table1": { "nearest_neighbor_nm": 54.2, "unit_cell_edge_nm": 76.6, "percent_gold": 0.52 }, "core_nm": null, "limits": "按论文 SAXS 晶胞参数构建的理想 FCC 模型；Bragg 位置对应无限完美晶格，不含形状因子与峰宽。" }, "scales": { "input_nm": 324.9862778007196, "reasoning_nm": 76.60000001617821, "reasoning_definition": "晶格周期：常规晶胞边长 a" }, "source": "Hill, Macfarlane, Senesi, Lee, Park, Mirkin, Nano Lett. 8, 2341 (2008), Table 1, https://doi.org/10.1021/nl8011787 ; open author manuscript https://pmc.ncbi.nlm.nih.gov/articles/PMC8191496/", "license": "参数为事实数据；未转载论文文字或图", "legacy_qa": null, "input_hashes": { "assets/families/superlattices/Au-FCC-52-linker.xyz": "462e8a006f094ce3fab88c2ab26263aed5865d0ff90410e1c1c343f30da059b1" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-SL-D111-39", "family": "superlattice_metric", "family_version": "0.1.0", "ability": "perception", "correct_label": "A", "numeric_answer": { "value": "38.97", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "38.97", "reason": "由坐标得 FCC：最近邻 12 个 47.7297 nm，第二壳层 6 个 a = 67.5000 nm；按定义计算。", "is_correct": true, "absolute_error": "0.00114313691742" }, { "label": "B", "rule": "in_layer_row_spacing", "value": "41.34", "reason": "算成密排层内相邻原子行的间距。", "is_correct": false, "absolute_error": "2.36885686308258" }, { "label": "C", "rule": "nearest_neighbour", "value": "47.73", "reason": "把最近邻间距当作面间距。", "is_correct": false, "absolute_error": "8.75885686308258" }, { "label": "D", "rule": "cell_edge", "value": "67.50", "reason": "报告了晶胞边长而非面间距。", "is_correct": false, "absolute_error": "28.52885686308258" } ], "excluded_candidates": [ { "rule": "d200", "value": "33.75", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d220", "value": "23.86", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "half_nearest_neighbour", "value": "23.86", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "particles": 177, "nn_nm": 47.729707711068784, "a_nm": 67.49999994218012, "table1": { "nearest_neighbor_nm": 47.7, "unit_cell_edge_nm": 67.5, "percent_gold": 0.77 }, "core_nm": null, "limits": "按论文 SAXS 晶胞参数构建的理想 FCC 模型；Bragg 位置对应无限完美晶格，不含形状因子与峰宽。" }, "scales": { "input_nm": 286.37824749706704, "reasoning_nm": 67.49999994218012, "reasoning_definition": "晶格周期：常规晶胞边长 a" }, "source": "Hill, Macfarlane, Senesi, Lee, Park, Mirkin, Nano Lett. 8, 2341 (2008), Table 1, https://doi.org/10.1021/nl8011787 ; open author manuscript https://pmc.ncbi.nlm.nih.gov/articles/PMC8191496/", "license": "参数为事实数据；未转载论文文字或图", "legacy_qa": null, "input_hashes": { "assets/families/superlattices/Au-FCC-39-linker.xyz": "698d2efc8985fb7ce15aa0691391367573d4a7866e0f601ae34da40a15a99edb" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-SL-QSTAR-X", "family": "superlattice_saxs", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "0.2734", "unit": "nm^-1", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "q_100_forbidden", "value": "0.1579", "reason": "用 (100)，而 FCC 中 (100) 消光。", "is_correct": false, "absolute_error": "0.11553709089580726" }, { "label": "B", "rule": "q_from_nearest_neighbour", "value": "0.2233", "reason": "把最近邻间距当作面间距。", "is_correct": false, "absolute_error": "0.05013709089580726" }, { "label": "C", "rule": "correct", "value": "0.2734", "reason": "由坐标得 FCC：最近邻 12 个 28.1428 nm，第二壳层 6 个 a = 39.8000 nm；按定义计算。", "is_correct": true, "absolute_error": "0.00003709089580726" }, { "label": "D", "rule": "q_200", "value": "0.3157", "reason": "报告了第二个反射 (200)。", "is_correct": false, "absolute_error": "0.04226290910419274" } ], "excluded_candidates": [ { "rule": "missing_two_pi", "value": "0.0435", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "per_angstrom", "value": "0.0273", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "body_diagonal_spacing", "value": "0.0911", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "particles": 177, "nn_nm": 28.142849976209575, "a_nm": 39.79999988206493, "table1": { "nearest_neighbor_nm": 28.1, "unit_cell_edge_nm": 39.8, "percent_gold": 3.74 }, "core_nm": null, "limits": "按论文 SAXS 晶胞参数构建的理想 FCC 模型；Bragg 位置对应无限完美晶格，不含形状因子与峰宽。" }, "scales": { "input_nm": 168.85710024502347, "reasoning_nm": 39.79999988206493, "reasoning_definition": "晶格周期：常规晶胞边长 a" }, "source": "Hill, Macfarlane, Senesi, Lee, Park, Mirkin, Nano Lett. 8, 2341 (2008), Table 1, https://doi.org/10.1021/nl8011787 ; open author manuscript https://pmc.ncbi.nlm.nih.gov/articles/PMC8191496/", "license": "参数为事实数据；未转载论文文字或图", "legacy_qa": null, "input_hashes": { "assets/families/superlattices/Au-FCC-X-linker.xyz": "0d2075819cc569c0e2cf0653e179c606fdf0d227d8e85cc01b39c5b012c10748" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-SL-Q200-13", "family": "superlattice_saxs", "family_version": "0.1.0", "ability": "inference", "correct_label": "D", "numeric_answer": { "value": "0.2738", "unit": "nm^-1", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "missing_two_pi", "value": 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"farther_from_target", "reason": "按正确定义离目标更远（D = 40.3051）。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "candidates": [ { "linker": "13-linker", "nn": 32.4562011921139, "a": 45.899999978884644, "q": 0.23709795621812013, "gold": 2.3666401701771407 }, { "linker": "26-linker", "nn": 40.305086280848165, "a": 56.999999887486304, "q": 0.19092624924363374, "gold": 1.2357929784632211 }, { "linker": "39-linker", "nn": 47.729707711068784, "a": 67.49999994218012, "q": 0.1612266102922579, "gold": 0.7441474028744386 }, { "linker": "52-linker", "nn": 54.1643792451307, "a": 76.60000001617821, "q": 0.14207305722071564, "gold": 0.5091948219011239 } ], "goal": "nn", "target": 45, "design_note": "设计选择：四个候选均为论文中实际做出的连接子，性质由模型坐标计算。", "limits": "按论文 SAXS 晶胞参数构建的理想 FCC 模型。" }, "scales": { "input_nm": 324.9862778007196, "reasoning_nm": 76.60000001617821, "reasoning_definition": "晶格周期：候选中最大的常规晶胞边长 a" }, "source": "Hill, Macfarlane, Senesi, Lee, Park, Mirkin, Nano Lett. 8, 2341 (2008), Table 1, https://doi.org/10.1021/nl8011787 ; open author manuscript https://pmc.ncbi.nlm.nih.gov/articles/PMC8191496/", "license": "参数为事实数据；未转载论文文字或图", "legacy_qa": null, "input_hashes": { "assets/families/superlattices/Au-FCC-13-linker.xyz": "88895b5c511764dde4853b0f61669b5329980d5f7bf84995c361f1ab22bd1d67", "assets/families/superlattices/Au-FCC-26-linker.xyz": "152c15ea323565ed5bf2f7dc5af21fed31e7c13f95f5c5f9affa534772281ca5", "assets/families/superlattices/Au-FCC-39-linker.xyz": "698d2efc8985fb7ce15aa0691391367573d4a7866e0f601ae34da40a15a99edb", "assets/families/superlattices/Au-FCC-52-linker.xyz": "462e8a006f094ce3fab88c2ab26263aed5865d0ff90410e1c1c343f30da059b1" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-SL-DES-GOLD", "family": "superlattice_design", "family_version": "0.1.0", "ability": 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"B", "rule": "half_cell_edge", "value": "147.7", "reason": "取晶胞边长的一半。", "is_correct": false, "absolute_error": "61.14999994729534" }, { "label": "C", "rule": "d111", "value": "170.5", "reason": "报告了密排面间距。", "is_correct": false, "absolute_error": "38.34999994729534" }, { "label": "D", "rule": "correct", "value": "208.8", "reason": "由坐标：12 个最近邻在 208.8500 nm（= 球径），6 个次近邻在 a = 295.3585 nm。", "is_correct": true, "absolute_error": "0.04999994729534" } ], "excluded_candidates": [ { "rule": "cell_edge", "value": "295.4", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "face_diagonal", "value": "417.7", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "spheres": 177, "diameter_nm": 208.84999994729534, "a_nm": 295.3585026071766, "published_diameter_nm": 208.85, "sample": "S8", "limits": "按论文球径构建的理想接触球 FCC 模型，不含尺寸分布与堆垛缺陷。" }, "scales": { "input_nm": 1253.1000009787967, "reasoning_nm": 295.3585026071766, "reasoning_definition": "晶格周期：常规晶胞边长 a" }, "source": "Gazmeh et al., Sci. Rep. 15, 38349 (2025), Table 3, https://doi.org/10.1038/s41598-025-22161-5 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC12583473/", "license": "论文 CC BY-NC-ND 4.0；只使用数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/opals/opal-PS-S8.xyz": "a1c4477d4eaef03112958d8af0e699cff3b63a43a7677a75b30e4be0d9c67bd7" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-OP-D111-S2", "family": "opal_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "A", "numeric_answer": { "value": "301.6", "unit": "nm", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "301.6", "reason": "由坐标：12 个最近邻在 369.3800 nm（= 球径），6 个次近邻在 a = 522.3822 nm。", "is_correct": true, "absolute_error": "0.0024930495597" }, { "label": "B", "rule": "in_layer_row_spacing", "value": "319.9", "reason": "算成密排层内相邻原子行的间距。", "is_correct": false, "absolute_error": "18.3024930495597" }, { "label": "C", "rule": "nearest_neighbour", "value": "369.4", "reason": "把最近邻间距当作面间距。", "is_correct": false, "absolute_error": "67.8024930495597" }, { "label": "D", "rule": "cell_edge", "value": "522.4", "reason": "报告了晶胞边长而非面间距。", "is_correct": false, "absolute_error": "220.8024930495597" } ], "excluded_candidates": [ { "rule": "d200", "value": "261.2", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d220", "value": "184.7", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "half_nearest_neighbour", "value": "184.7", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "spheres": 177, "diameter_nm": 369.37999993667427, "a_nm": 522.3822054742701, "published_diameter_nm": 369.38, "sample": "S2", "limits": "按论文球径构建的理想接触球 FCC 模型，不含尺寸分布与堆垛缺陷。" }, "scales": { "input_nm": 2216.2800011814466, "reasoning_nm": 522.3822054742701, "reasoning_definition": "晶格周期：常规晶胞边长 a" }, "source": "Gazmeh et al., Sci. Rep. 15, 38349 (2025), Table 3, https://doi.org/10.1038/s41598-025-22161-5 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC12583473/", "license": "论文 CC BY-NC-ND 4.0；只使用数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/opals/opal-PS-S2.xyz": "78340c734c9f392787acd0a9150d1d9130db9f6245e14a1d3b39549cc4beadeb" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-OP-EDGE-SIO2", "family": "opal_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "376.2", "unit": "nm", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "nearest_neighbour", "value": "266.0", "reason": "把最近邻间距当作晶胞边长。", "is_correct": false, "absolute_error": "110.1808074253299" }, { "label": "B", "rule": "correct", "value": "376.2", "reason": "由坐标：12 个最近邻在 266.0000 nm（= 球径），6 个次近邻在 a = 376.1808 nm。", "is_correct": true, "absolute_error": "0.0191925746701" }, { "label": "C", "rule": "third_shell_distance", "value": "460.7", "reason": "把第三近邻距离当作晶胞边长。", "is_correct": false, "absolute_error": "84.5191925746701" }, { "label": "D", "rule": "face_diagonal", "value": "532.0", "reason": "报告了面对角线（2 倍最近邻）。", "is_correct": false, "absolute_error": "155.8191925746701" } ], "excluded_candidates": [ { "rule": "body_diagonal", "value": "651.6", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d111", "value": "217.2", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d200", "value": "188.1", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "primitive_cell_root", "value": "237.0", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "spheres": 177, "diameter_nm": 265.9999999863252, "a_nm": 376.1808074253299, "published_diameter_nm": 266.0, "sample": "266 nm", "limits": "按论文球径构建的理想接触球 FCC 模型，不含尺寸分布与堆垛缺陷。" }, "scales": { "input_nm": 1596.0000011048214, "reasoning_nm": 376.1808074253299, "reasoning_definition": "晶格周期：常规晶胞边长 a" }, "source": "Fookes, Polo Parada, Fidalgo, Sensors 23, 1433 (2023), parameter table, https://doi.org/10.3390/s23031433 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC9920682/", "license": "论文 CC BY 4.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/opals/opal-SiO2-266.xyz": "240c94ac20f010e44606f83cda00166cc8652be5294463573396a5a17faea48a" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-OP-PEAK-S3", "family": "opal_bragg", "family_version": "0.1.0", "ability": "inference", "correct_label": "D", "numeric_answer": { "value": "815.0", "unit": "nm", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "no_factor_two", "value": "407.5", "reason": "Bragg 条件漏掉因子 2。", "is_correct": false, "absolute_error": "407.4671177693817" }, { "label": "B", "rule": "d200_planes", "value": "705.8", "reason": "用 (200) 面间距 a/2。", "is_correct": false, "absolute_error": "109.1671177693817" }, { "label": "C", "rule": "linear_index_average", "value": "802.1", "reason": "对折射率本身而非其平方做体积平均。", "is_correct": false, "absolute_error": "12.8671177693817" }, { "label": "D", "rule": "correct", "value": "815.0", "reason": "λ = 2 d111 √(n_eff² − sin²θ)，d111 = 279.1030 nm，n_eff = 1.45998。", "is_correct": true, "absolute_error": "0.0328822306183" } ], "excluded_candidates": [ { "rule": "voids_as_air", "value": null, "reason": "not defined for this input" }, { "rule": "diameter_as_spacing", "value": "998.1", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "cell_edge_as_spacing", "value": "1411.6", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "no_index", "value": "558.2", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_index", "value": "887.5", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "wrong_fill_fraction", "value": "741.4", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "spheres": 177, "d111_nm": 279.1030262661232, "n_eff": 1.4599754231835433, "theta_deg": 0, "fill_fraction": 0.7404804896930609, "sample": "S3", "measured_peak_nm": 805.0, "paper_expected_nm": null, "limits": "理想 FCC 接触球与有效介质近似；实测峰受尺寸分布、缺陷与多面衍射影响，审核侧附实测值供比较。" }, "scales": { "input_nm": 2050.980001111581, "reasoning_nm": 483.4206220391563, "reasoning_definition": "晶格周期：常规晶胞边长 a" }, "source": "Gazmeh et al., Sci. Rep. 15, 38349 (2025), Table 3, https://doi.org/10.1038/s41598-025-22161-5 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC12583473/", "license": "论文 CC BY-NC-ND 4.0；只使用数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/opals/opal-PS-S3.xyz": "af109bb0f1d394032fee78661cb5c6a3b68d63dd30cffe78ba7cec3ceb26fb20" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-OP-PEAK-S7-WATER", "family": "opal_bragg", "family_version": "0.1.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "560.4", "unit": "nm", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "560.4", "reason": "λ = 2 d111 √(n_eff² − sin²θ)，d111 = 183.5158 nm，n_eff = 1.52679。", "is_correct": true, "absolute_error": "0.0217034521193" }, { "label": "B", "rule": "sphere_index", "value": "583.6", "reason": "用球的折射率代替有效折射率。", "is_correct": false, "absolute_error": "23.2217034521193" }, { "label": "C", "rule": "diameter_as_spacing", "value": "686.3", "reason": "把球径当作密排面间距。", "is_correct": false, "absolute_error": "125.9217034521193" }, { "label": "D", "rule": "cell_edge_as_spacing", "value": "970.6", "reason": "把常规晶胞边长当作面间距。", "is_correct": false, "absolute_error": "410.2217034521193" } ], "excluded_candidates": [ { "rule": "linear_index_average", "value": "558.8", "reason": "too close to the correct value" }, { "rule": "no_factor_two", "value": "280.2", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d200_planes", "value": "485.3", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "no_index", "value": "367.0", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "voids_as_air", "value": "535.9", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "wrong_fill_fraction", "value": "538.0", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "spheres": 177, "d111_nm": 183.51577147157172, "n_eff": 1.5267851151275258, "theta_deg": 0, "fill_fraction": 0.7404804896930609, "sample": "S7", "measured_peak_nm": 532.0, "paper_expected_nm": null, "limits": "理想 FCC 接触球与有效介质近似；实测峰受尺寸分布、缺陷与多面衍射影响，审核侧附实测值供比较。" }, "scales": { "input_nm": 1348.5600006991228, "reasoning_nm": 317.8586401789613, "reasoning_definition": "晶格周期：常规晶胞边长 a" }, "source": "Gazmeh et al., Sci. Rep. 15, 38349 (2025), Table 3, https://doi.org/10.1038/s41598-025-22161-5 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC12583473/", "license": "论文 CC BY-NC-ND 4.0；只使用数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/opals/opal-PS-S7.xyz": "587bb865c4debdfee7e59887f32102a4ccda0c95b2111c0aede07a767040977e" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-OP-PEAK-SIO2-30", "family": "opal_bragg", "family_version": "0.1.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "544.7", "unit": "nm", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "no_refraction", "value": "507.8", "reason": "用 2 d n cosθ，忽略了入射光在薄膜表面的折射（应为 √(n²−sin²θ)）。", "is_correct": false, "absolute_error": "36.9049596539517" }, { "label": "B", "rule": "correct", "value": "544.7", "reason": "λ = 2 d111 √(n_eff² − sin²θ)，d111 = 217.1881 nm，n_eff = 1.35000。", "is_correct": true, "absolute_error": "0.0049596539517" }, { "label": "C", "rule": "ignore_angle", "value": "586.4", "reason": "忽略入射角，按正入射计算。", "is_correct": false, "absolute_error": "41.6950403460483" }, { "label": "D", "rule": "diameter_as_spacing", "value": "667.1", "reason": "把球径当作密排面间距。", "is_correct": false, "absolute_error": "122.3950403460483" } ], "excluded_candidates": [ { "rule": "no_factor_two", "value": "272.4", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d200_planes", "value": "471.7", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "cell_edge_as_spacing", "value": "943.5", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angle_from_surface", "value": "449.8", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sin_not_squared", "value": "499.5", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "spheres": 177, "d111_nm": 217.188090430985, "n_eff": 1.35, "theta_deg": 30, "fill_fraction": 0.7404804896930609, "sample": "266 nm", "measured_peak_nm": null, "paper_expected_nm": 547, "limits": "理想 FCC 接触球与有效介质近似；实测峰受尺寸分布、缺陷与多面衍射影响，审核侧附实测值供比较。" }, "scales": { "input_nm": 1596.0000011048214, "reasoning_nm": 376.1808074253299, "reasoning_definition": "晶格周期：常规晶胞边长 a" }, "source": "Fookes, Polo Parada, Fidalgo, Sensors 23, 1433 (2023), parameter table, https://doi.org/10.3390/s23031433 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC9920682/", "license": "论文 CC BY 4.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/opals/opal-SiO2-266.xyz": "240c94ac20f010e44606f83cda00166cc8652be5294463573396a5a17faea48a" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-OP-ANGLE-SIO2", "family": "opal_bragg", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "44.9", "unit": "degree", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "sin_not_squared", "value": "29.8", "reason": "解出 sinθ 时未开方。", "is_correct": false, "absolute_error": "15.0581365060905" }, { "label": "B", "rule": "no_refraction", "value": "31.5", "reason": "用 λ = 2 d n cosθ 反解，忽略折射。", "is_correct": false, "absolute_error": "13.3581365060905" }, { "label": "C", "rule": "correct", "value": "44.9", "reason": "sin²θ = n_eff² − (λ/2d111)²，d111 = 217.1881 nm，n_eff = 1.350。", "is_correct": true, "absolute_error": "0.0418634939095" }, { "label": "D", "rule": "diameter_as_spacing", "value": "75.7", "reason": "把球径当作密排面间距。", "is_correct": false, "absolute_error": "30.8418634939095" } ], "excluded_candidates": [ { "rule": "from_surface", "value": "45.1", "reason": "too close to the correct value" }, { "rule": "refraction_angle_inside", "value": "31.5", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "spheres": 177, "d111_nm": 217.188090430985, "n_eff": 1.35, "theta_deg": 0, "fill_fraction": 0.7404804896930609, "sample": "266 nm", "measured_peak_nm": null, "paper_expected_nm": null, "limits": "理想 FCC 接触球与有效介质近似；实测峰受尺寸分布、缺陷与多面衍射影响，审核侧附实测值供比较。" }, "scales": { "input_nm": 1596.0000011048214, "reasoning_nm": 376.1808074253299, "reasoning_definition": "晶格周期：常规晶胞边长 a" }, "source": "Fookes, Polo Parada, Fidalgo, Sensors 23, 1433 (2023), parameter table, https://doi.org/10.3390/s23031433 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC9920682/", "license": "论文 CC BY 4.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/opals/opal-SiO2-266.xyz": "240c94ac20f010e44606f83cda00166cc8652be5294463573396a5a17faea48a" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-OP-DES-540", "family": "opal_design", "family_version": "0.1.0", "ability": "design", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "S8 (opal-PS-S8.xyz)", "rule": "diameter_as_spacing", "reason": "把球径当作密排面间距时它的反射（609.8 nm）最接近目标。", "is_correct": false }, { "label": "B", "value": "S5 (opal-PS-S5.xyz)", "rule": "no_index", "reason": "忽略折射率时它的反射（422.3 nm）最接近目标。", "is_correct": false }, { "label": "C", "value": "S6 (opal-PS-S6.xyz)", "rule": "farther_from_target", "reason": "正确模型下反射在 593.9 nm，离目标更远。", "is_correct": false }, { "label": "D", "value": "S7 (opal-PS-S7.xyz)", "rule": "correct", "reason": "正确模型下反射在 535.9 nm，最接近目标。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "candidates": [ { "sample": "S5", "D": 258.62000012645177, "a": 365.74391142211806, "lam": 616.5836700885311 }, { "sample": "S6", "D": 249.11000018689685, "a": 352.29474058889804, "lam": 593.9105951499747 }, { "sample": "S7", "D": 224.75999996240458, "a": 317.8586401789613, "lam": 535.8570322301247 }, { "sample": "S8", "D": 208.84999994729534, "a": 295.3585026071766, "lam": 497.92552614554006 } ], "goal": "closest", "target_nm": 540, "measured_peaks_nm": { "S5": 614.5, "S6": 592.0, "S7": 532.0, "S8": 492.0 }, "design_note": "设计选择：四个候选均为论文实际合成的样品，性质由模型坐标计算。", "limits": "理想 FCC 接触球与有效介质近似。" }, "scales": { "input_nm": 1551.7200007649567, "reasoning_nm": 365.74391142211806, "reasoning_definition": "晶格周期：候选中最大的常规晶胞边长 a" }, "source": "Gazmeh et al., Sci. Rep. 15, 38349 (2025), Table 3, https://doi.org/10.1038/s41598-025-22161-5 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC12583473/", "license": "论文 CC BY-NC-ND 4.0；只使用数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/opals/opal-PS-S5.xyz": "9f640a1e40b19908a527f015f81a8c9200fc200158fe991523994d24af79deef", "assets/families/opals/opal-PS-S6.xyz": "8feea9b16d3f0b58e3ef4f6c52f112eec89c85315c6c112d1fb75c32b11e84b9", "assets/families/opals/opal-PS-S7.xyz": "587bb865c4debdfee7e59887f32102a4ccda0c95b2111c0aede07a767040977e", "assets/families/opals/opal-PS-S8.xyz": "a1c4477d4eaef03112958d8af0e699cff3b63a43a7677a75b30e4be0d9c67bd7" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-OP-DES-820", "family": "opal_design", "family_version": "0.1.0", "ability": "design", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "S3 (opal-PS-S3.xyz)", "rule": "correct", "reason": "正确模型下反射在 815.0 nm，最接近目标。", "is_correct": true }, { "label": "B", "value": "S4 (opal-PS-S4.xyz)", "rule": "sphere_index", "reason": "用球的折射率代替有效折射率时它的反射（849.0 nm）最接近目标。", "is_correct": false }, { "label": "C", "value": "S2 (opal-PS-S2.xyz)", "rule": "no_index", "reason": "忽略折射率时它的反射（603.2 nm）最接近目标。", "is_correct": false }, { "label": "D", "value": "S5 (opal-PS-S5.xyz)", "rule": "diameter_as_spacing", "reason": "把球径当作密排面间距时它的反射（755.2 nm）最接近目标。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "candidates": [ { "sample": "S2", "D": 369.37999993667427, "a": 522.3822054742701, "lam": 880.6498956821414 }, { "sample": "S3", "D": 341.8300000110649, "a": 483.4206220391563, "lam": 814.9671177693817 }, { "sample": "S4", "D": 326.96999995534793, "a": 462.40540850334605, "lam": 779.5389477166774 }, { "sample": "S5", "D": 258.62000012645177, "a": 365.74391142211806, "lam": 616.5836700885311 } ], "goal": "closest", "target_nm": 820, "measured_peaks_nm": { "S2": 872.5, "S3": 805.0, "S4": 765.0, "S5": 614.5 }, "design_note": "设计选择：四个候选均为论文实际合成的样品，性质由模型坐标计算。", "limits": "理想 FCC 接触球与有效介质近似。" }, "scales": { "input_nm": 2216.2800011814466, "reasoning_nm": 522.3822054742701, "reasoning_definition": "晶格周期：候选中最大的常规晶胞边长 a" }, "source": "Gazmeh et al., Sci. Rep. 15, 38349 (2025), Table 3, https://doi.org/10.1038/s41598-025-22161-5 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC12583473/", "license": "论文 CC BY-NC-ND 4.0；只使用数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/opals/opal-PS-S2.xyz": "78340c734c9f392787acd0a9150d1d9130db9f6245e14a1d3b39549cc4beadeb", "assets/families/opals/opal-PS-S3.xyz": "af109bb0f1d394032fee78661cb5c6a3b68d63dd30cffe78ba7cec3ceb26fb20", "assets/families/opals/opal-PS-S4.xyz": "95e2cfd25ae63eb0ffef1da8fb61e6d6b5306051b65656a4214ee5f996e9fb66", "assets/families/opals/opal-PS-S5.xyz": "9f640a1e40b19908a527f015f81a8c9200fc200158fe991523994d24af79deef" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-OP-DES-BELOW700", "family": "opal_design", "family_version": "0.1.0", "ability": "design", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "S4 (opal-PS-S4.xyz)", "rule": "passes_if_no_index", "reason": "反射在 779.5 nm，超出上限；若忽略折射率会误判为满足。", "is_correct": false }, { "label": "B", "value": "S5 (opal-PS-S5.xyz)", "rule": "correct", "reason": "满足上限的样品中球径最大（258.62 nm，反射 616.6 nm）。", "is_correct": true }, { "label": "C", "value": "S6 (opal-PS-S6.xyz)", "rule": "satisfies_but_smaller", "reason": "反射在 593.9 nm 满足上限，但球径 249.11 nm 不是最大。", "is_correct": false }, { "label": "D", "value": "S7 (opal-PS-S7.xyz)", "rule": "satisfies_but_smaller", "reason": "反射在 535.9 nm 满足上限，但球径 224.76 nm 不是最大。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "candidates": [ { "sample": "S4", "D": 326.96999995534793, "a": 462.40540850334605, "lam": 779.5389477166774 }, { "sample": "S5", "D": 258.62000012645177, "a": 365.74391142211806, "lam": 616.5836700885311 }, { "sample": "S6", "D": 249.11000018689685, "a": 352.29474058889804, "lam": 593.9105951499747 }, { "sample": "S7", "D": 224.75999996240458, "a": 317.8586401789613, "lam": 535.8570322301247 } ], "goal": "below", "target_nm": 700, "measured_peaks_nm": { "S4": 765.0, "S5": 614.5, "S6": 592.0, "S7": 532.0 }, "design_note": "设计选择：四个候选均为论文实际合成的样品，性质由模型坐标计算。", "limits": "理想 FCC 接触球与有效介质近似。" }, "scales": { "input_nm": 1961.8200009113007, "reasoning_nm": 462.40540850334605, "reasoning_definition": "晶格周期：候选中最大的常规晶胞边长 a" }, "source": "Gazmeh et al., Sci. Rep. 15, 38349 (2025), Table 3, https://doi.org/10.1038/s41598-025-22161-5 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC12583473/", "license": "论文 CC BY-NC-ND 4.0；只使用数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/opals/opal-PS-S4.xyz": "95e2cfd25ae63eb0ffef1da8fb61e6d6b5306051b65656a4214ee5f996e9fb66", "assets/families/opals/opal-PS-S5.xyz": "9f640a1e40b19908a527f015f81a8c9200fc200158fe991523994d24af79deef", "assets/families/opals/opal-PS-S6.xyz": "8feea9b16d3f0b58e3ef4f6c52f112eec89c85315c6c112d1fb75c32b11e84b9", "assets/families/opals/opal-PS-S7.xyz": "587bb865c4debdfee7e59887f32102a4ccda0c95b2111c0aede07a767040977e" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-MO-PERIOD-K079", "family": "moire_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "17.84", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "row_spacing", "value": "15.45", "reason": "报告了相邻 AA 行的间距 (√3/2)λ。", "is_correct": false, "absolute_error": "2.39161173779692" }, { "label": "B", "rule": "correct", "value": "17.84", "reason": "θ = 0.79°，λ = a/(2 sin(θ/2)) = 17.8416 nm，A = (√3/2)λ²，n_s = 4/A。", "is_correct": true, "absolute_error": "0.00161173779692" }, { "label": "C", "rule": "second_neighbour", "value": "30.90", "reason": "报告了次近邻 AA 距离 √3λ。", "is_correct": false, "absolute_error": "13.05838826220308" }, { "label": "D", "rule": "double_period", "value": "35.68", "reason": "报告了隔一个 AA 位点的两近邻间距 2λ（六边形对角）。", "is_correct": false, "absolute_error": "17.83838826220308" } ], "excluded_candidates": [ { "rule": "aa_to_ab_distance", "value": "10.30", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "half_period", "value": "8.92", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "twist_deg": 0.79, "period_nm": 17.84161173779692, "cell_area_nm2": 275.6758993540387, "n_s_1e12": 1.4509792148580143, "sample": "K079", "limits": "刚性转角模型（无晶格弛豫、无异质应变）；实测样品常有少量应变，使莫尔周期偏离理想值。" }, "scales": { "input_nm": 71.36644807154995, "reasoning_nm": 17.84161173779692, "reasoning_definition": "莫尔周期 λ" }, "source": "Kerelsky et al., arXiv:1812.08776 (Nature 572, 95 (2019)): STM regions at 1.10° and 0.79°; λ = a/(2 sin(θ/2)). https://arxiv.org/abs/1812.08776", "license": "只使用论文报道的转角数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/moire/TBG-K079-AA-map.txt": "f10a2aa554058decb03781fe7f1641ee0131edbcd0a26bd1631c8492a7237ee3" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-MO-AREA-M2", "family": "moire_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "156.1", "unit": "nm^2", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "ab_spacing_cell", "value": "52.0", "reason": "用 AA–AB 距离当作晶格常数。", "is_correct": false, "absolute_error": "104.05570961560096" }, { "label": "B", "rule": "correct", "value": "156.1", "reason": "θ = 1.05°，λ = a/(2 sin(θ/2)) = 13.4238 nm，A = (√3/2)λ²，n_s = 4/A。", "is_correct": true, "absolute_error": "0.04429038439904" }, { "label": "C", "rule": "square_cell", "value": "180.2", "reason": "按正方形晶胞 λ² 计算。", "is_correct": false, "absolute_error": "24.14429038439904" }, { "label": "D", "rule": "hexagon_twice", "value": "312.1", "reason": "面积多乘了 2。", "is_correct": false, "absolute_error": "156.04429038439904" } ], "excluded_candidates": [ { "rule": "triangle_only", "value": "78.0", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "circle_of_half_period", "value": "141.5", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "twist_deg": 1.05, "period_nm": 13.42377040589903, "cell_area_nm2": 156.05570961560096, "n_s_1e12": 2.563187216829725, "sample": "M2", "limits": "刚性转角模型（无晶格弛豫、无异质应变）；实测样品常有少量应变，使莫尔周期偏离理想值。" }, "scales": { "input_nm": 80.54262361366376, "reasoning_nm": 13.42377040589903, "reasoning_definition": "莫尔周期 λ" }, "source": "Cao et al., arXiv:1803.02342 (Nature 556, 43 (2018)): device twist angles M1 1.16°, M2 1.05°, D1 1.08°; n_s = 4/A, a = 0.246 nm. https://arxiv.org/abs/1803.02342", "license": "只使用论文报道的转角数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/moire/TBG-M2-AA-map.txt": "e99595faf42309b4475402cbb367e78af98f499be373fa3f8368e4565b79c7c3" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-MO-PERIOD-D1", "family": "moire_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "13.05", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "aa_to_ab_distance", "value": "7.53", "reason": "报告了 AA 到 AB 区中心的距离 λ/√3。", "is_correct": false, "absolute_error": "5.520898558741025" }, { "label": "B", "rule": "row_spacing", "value": "11.30", "reason": "报告了相邻 AA 行的间距 (√3/2)λ。", "is_correct": false, "absolute_error": "1.750898558741025" }, { "label": "C", "rule": "correct", "value": "13.05", "reason": "θ = 1.08°，λ = a/(2 sin(θ/2)) = 13.0509 nm，A = (√3/2)λ²，n_s = 4/A。", "is_correct": true, "absolute_error": "0.000898558741025" }, { "label": "D", "rule": "second_neighbour", "value": "22.60", "reason": "报告了次近邻 AA 距离 √3λ。", "is_correct": false, "absolute_error": "9.549101441258975" } ], "excluded_candidates": [ { "rule": "half_period", "value": "6.53", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "double_period", "value": "26.10", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "twist_deg": 1.08, "period_nm": 13.050898558741025, "cell_area_nm2": 147.50660238681422, "n_s_1e12": 2.7117430238889186, "sample": "D1", "limits": "刚性转角模型（无晶格弛豫、无异质应变）；实测样品常有少量应变，使莫尔周期偏离理想值。" }, "scales": { "input_nm": 78.3053921532791, "reasoning_nm": 13.050898558741025, "reasoning_definition": "莫尔周期 λ" }, "source": "Cao et al., arXiv:1803.02342 (Nature 556, 43 (2018)): device twist angles M1 1.16°, M2 1.05°, D1 1.08°; n_s = 4/A, a = 0.246 nm. https://arxiv.org/abs/1803.02342", "license": "只使用论文报道的转角数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/moire/TBG-D1-AA-map.txt": "5abfe1b2f1d9f1c34c1556a257dc1c21011dabcc0192903efe86c6e9b5c844c0" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-MO-ATOMS-K110", "family": "moire_inference", "family_version": "0.1.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "12.81", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "12.81", "reason": "θ = 1.10°，λ = a/(2 sin(θ/2)) = 12.8136 nm，A = (√3/2)λ²，n_s = 4/A。", "is_correct": true, "absolute_error": "0.00361657000531" }, { "label": "B", "rule": "layer_spacing_as_lattice_constant", "value": "17.45", "reason": "把层间距 0.335 nm 当作晶格常数。", "is_correct": false, "absolute_error": "4.63638342999469" }, { "label": "C", "rule": "second_neighbour", "value": "22.19", "reason": "报告了次近邻 AA 距离 √3λ。", "is_correct": false, "absolute_error": "9.37638342999469" }, { "label": "D", "rule": "angle_of_one_layer", "value": "25.63", "reason": "用单层相对参考方向的转角 θ/2 代替两层之间的转角。", "is_correct": false, "absolute_error": "12.81638342999469" } ], "excluded_candidates": [ { "rule": "sin_full_angle", "value": "6.41", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "bond_length_as_lattice_constant", "value": "7.40", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "row_spacing", "value": "11.10", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_as_nm", "value": "128.14", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, 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"rule": "full_filling", "value": "1.451", "reason": "报告了完全填满（n_s）而非半满。", "is_correct": false, "absolute_error": "0.7255103925709929" } ], "excluded_candidates": [ { "rule": "spin_only", "value": "0.363", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "eight_per_cell", "value": "1.451", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "per_cm2_unit_slip", "value": "0.073", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "ab_distance_as_period", "value": "2.176", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "twist_deg": 0.79, "period_nm": 17.84161173779692, "cell_area_nm2": 275.6758993540387, "n_s_1e12": 1.4509792148580143, "sample": "K079", "limits": 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"option_audit": [ { "label": "A", "value": "D1 (TBG-D1-AA-map.txt)", "rule": "farther_from_target", "reason": "正确计算为 1.356，离目标更远。", "is_correct": false }, { "label": "B", "value": "K110 (TBG-K110-AA-map.txt)", "rule": "farther_from_target", "reason": "正确计算为 1.407，离目标更远。", "is_correct": false }, { "label": "C", "value": "M1 (TBG-M1-AA-map.txt)", "rule": "no_degeneracy", "reason": "漏掉自旋×谷简并时它最接近目标（0.782）。", "is_correct": false }, { "label": "D", "value": "M2 (TBG-M2-AA-map.txt)", "rule": "correct", "reason": "正确计算为 1.282，最接近目标。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "candidates": [ { "sample": "M2", "twist_deg": 1.05, "period_nm": 13.42377040589903, "value": 1.2815936084148625 }, { "sample": "D1", "twist_deg": 1.08, "period_nm": 13.050898558741025, "value": 1.3558715119444593 }, { "sample": "K110", "twist_deg": 1.1, "period_nm": 12.81361654900338, "value": 1.4065524030122578 }, { "sample": "M1", "twist_deg": 1.16, 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Kerelsky et al., arXiv:1812.08776 (Nature 572, 95 (2019)): STM regions at 1.10° and 0.79°; λ = a/(2 sin(θ/2)). https://arxiv.org/abs/1812.08776", "license": "只使用论文报道的转角数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/moire/TBG-K079-AA-map.txt": "f10a2aa554058decb03781fe7f1641ee0131edbcd0a26bd1631c8492a7237ee3", "assets/families/moire/TBG-M2-AA-map.txt": "e99595faf42309b4475402cbb367e78af98f499be373fa3f8368e4565b79c7c3", "assets/families/moire/TBG-D1-AA-map.txt": "5abfe1b2f1d9f1c34c1556a257dc1c21011dabcc0192903efe86c6e9b5c844c0", "assets/families/moire/TBG-M1-AA-map.txt": "765ad424554cb23a0c6de2767055f33f0ebf8639d64d65779f24461d5f6cf33b" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-MO-DES-FULL", "family": "moire_design", "family_version": "0.1.0", "ability": "design", "correct_label": "B", "numeric_answer": null, 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"period_nm": 12.150863945910293, "value": 3.128347893030179 } ], "goal": "full", "target": 2.8, "design_note": "设计选择：候选均为论文中的实际样品（转角为报道值），性质由模型坐标计算。", "limits": "刚性转角模型（无晶格弛豫、无异质应变）。" }, "scales": { "input_nm": 90.0, "reasoning_nm": 17.84161173779692, "reasoning_definition": "候选中最大的莫尔周期 λ" }, "source": "Cao et al., arXiv:1803.02342 (Nature 556, 43 (2018)): device twist angles M1 1.16°, M2 1.05°, D1 1.08°; n_s = 4/A, a = 0.246 nm. https://arxiv.org/abs/1803.02342 ; Kerelsky et al., arXiv:1812.08776 (Nature 572, 95 (2019)): STM regions at 1.10° and 0.79°; λ = a/(2 sin(θ/2)). https://arxiv.org/abs/1812.08776", "license": "只使用论文报道的转角数值（事实数据），未转载文字或图", "legacy_qa": null, "input_hashes": { "assets/families/moire/TBG-K079-AA-map.txt": "f10a2aa554058decb03781fe7f1641ee0131edbcd0a26bd1631c8492a7237ee3", "assets/families/moire/TBG-D1-AA-map.txt": "5abfe1b2f1d9f1c34c1556a257dc1c21011dabcc0192903efe86c6e9b5c844c0", "assets/families/moire/TBG-K110-AA-map.txt": 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"按实心球关系由回转半径推直径 D = 2√(5/3)·Rg（空心外壳会高估）。", "is_correct": false, "absolute_error": "27.4658530793181" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "279.00", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "106.3558530793181" } ], "excluded_candidates": [ { "rule": "centroid_diameter", "value": "172.65", "reason": "too close to the correct value" }, { "rule": "largest_axis_span", "value": "172.38", "reason": "too close to the correct value" }, { "rule": "mean_radius", "value": "77.45", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "86.32", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "100.05", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "two_rg", "value": "155.00", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_rms", "value": "44.74", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "66.86", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 5040, "component": "Vp54", "value_nm": 172.6441469206819, "dmax_nm": 172.6441469206819, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 174.35827269989227, "reasoning_nm": 172.6441469206819, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/6NCL", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/6NCL-chain-centroids.txt": "c6d287cb481dedef6b45a18df13b34af9cec25669a44157c445959a58ed42be5" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", 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balance / plausibility)" }, { "rule": "neighbouring_allowed_T_171", "value": "171", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "neighbouring_allowed_T_172", "value": "172", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "copies": 5040, "T": 169, "component": "Vp54", "relation": "trimeric capsomers: N = 3 × 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；五邻体蛋白不计入 N。" }, "scales": { "input_nm": 174.35827269989227, "reasoning_nm": 172.6441469206819, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/6NCL", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/6NCL-chain-centroids.txt": "c6d287cb481dedef6b45a18df13b34af9cec25669a44157c445959a58ed42be5" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-6NCL", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "D", "numeric_answer": { "value": "0.0180", "unit": "nm^-1", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "reported_as_s", "value": "0.0029", "reason": "求对了交点，却以 s = 2 sinθ/λ（= q/2π）报告。", "is_correct": false, "absolute_error": "0.015060361246850777" }, { "label": "B", "rule": "guinier_missing_one_third_root", "value": "0.0107", "reason": "用 Guinier 近似求 q，且指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.007260361246850777" }, { "label": "C", "rule": "guinier_half_dmax_root", "value": "0.0167", "reason": "用 Guinier 近似求 q，并把最大尺寸的一半当作回转半径。", "is_correct": false, "absolute_error": "0.001260361246850777" }, { "label": "D", "rule": "correct", "value": "0.0180", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.50 的 q。", "is_correct": true, "absolute_error": "0.000039638753149223" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.0186", "reason": "too close to the correct value" }, { "rule": "uniform_sphere_root", "value": "0.0181", "reason": "too close to the correct value" }, { "rule": "single_orientation_root", "value": "0.0180", "reason": "too close to the correct value" }, { "rule": "target_as_amplitude", "value": "0.0245", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "dmax_sphere_root", "value": "0.0210", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.0018", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg_root", "value": "0.0234", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_single_axis_root", "value": "0.0322", "reason": "valid but not 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null, "rank_shortcuts": null, "checks": { "phi_deg": -111.5631605009207, "psi_deg": 129.5883632802384, "nearest_distance_deg": 8.446875488740242, "second_distance_deg": 39.678498613203494, "evidence_records": [ "SHEET 2 S1 2 CYS A 32 ILE A 35 -1" ], "residue": "Ile34", "limits": "参考构象中心为教科书典型值；HELIX/SHEET 为条目作者的指认，作为审核证据，不给考生。" }, "scales": { "input_nm": 1.0319578189054046, "reasoning_nm": 0.41405523786084386, "reasoning_definition": "定义 φ 与 ψ 的五个主链原子的最大间距（局部）" }, "source": "https://www.rcsb.org/structure/1CRN", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1CRN.pdb": "42199a30a0701864a2a5cc76cd7f35cc544cd0e65fbcf63e03c166543249b811" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-HG-EV1", "family": "binding_evidence_choice", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", 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"rank": null, "rank_shortcuts": null, "checks": { "reference": "G7", "reference_DG": -6.97, "target_gain": 2.0, "measured_DG": { "G2": -10.44, "G6": -7.99, "G3": -7.91, "G1": -6.43 }, "improvement": { "G2": 3.4699999999999998, "G6": 1.0200000000000005, "G3": 0.9400000000000004, "G1": -0.54 }, "design_note": "设计选择：四个候选均有实测值，恰好一个达到目标。", "evidence_source": "https://github.com/samplchallenges/SAMPL9/blob/main/experimental_data/experimental_measurements.csv", "conditions": "ITC, 1x PBS (137 mM NaCl, 2.7 mM KCl, 10 mM phosphate), pH 7.40, 298.15 K; all complexes 1:1 (host_guest/WP6/README.md)", "limits": "答案来自实测 ΔG（证据在审核侧，不给考生）；几何结构只是候选的呈现，不能单凭几何算出答案。" }, "scales": { "input_nm": 1.8273362306920968, "reasoning_nm": 1.8273362306920968, "reasoning_definition": "主体 WP6 的最大原子间距（主客体复合物尺度）" }, "source": "SAMPL9 host-guest challenge (MIT License): https://github.com/samplchallenges/SAMPL9 ; experimental_data/experimental_measurements.csv (ITC, Isaacs lab); guest structures 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"checks": { "reference": "G13", "reference_DG": -8.47, "target_gain": 1.8, "measured_DG": { "G12": -10.84, "G10": -9.83, "G5": -5.4, "G6": -7.99 }, "improvement": { "G12": 2.369999999999999, "G10": 1.3599999999999994, "G5": -3.0700000000000003, "G6": -0.4800000000000004 }, "design_note": "设计选择：四个候选均有实测值，恰好一个达到目标。", "evidence_source": "https://github.com/samplchallenges/SAMPL9/blob/main/experimental_data/experimental_measurements.csv", "conditions": "ITC, 1x PBS (137 mM NaCl, 2.7 mM KCl, 10 mM phosphate), pH 7.40, 298.15 K; all complexes 1:1 (host_guest/WP6/README.md)", "limits": "答案来自实测 ΔG（证据在审核侧，不给考生）；几何结构只是候选的呈现，不能单凭几何算出答案。" }, "scales": { "input_nm": 1.8273362306920968, "reasoning_nm": 1.8273362306920968, "reasoning_definition": "主体 WP6 的最大原子间距（主客体复合物尺度）" }, "source": "SAMPL9 host-guest challenge (MIT License): https://github.com/samplchallenges/SAMPL9 ; experimental_data/experimental_measurements.csv (ITC, Isaacs lab); guest structures host_guest/WP6/guest_files", "license": "MIT 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"0.6503211889756272" }, { "label": "B", "rule": "second_allowed", "value": "1.1265", "reason": "用了第二个非零反射。", "is_correct": false, "absolute_error": "0.1742211889756272" }, { "label": "C", "rule": "correct", "value": "1.3007", "reason": "首个非零反射 (1 1 1)，d = 14.9099 Å，λ = 2d sin(θ)。", "is_correct": true, "absolute_error": "0.0000211889756272" }, { "label": "D", "rule": "two_theta_as_theta", "value": "2.5990", "reason": "把 2θ 当作 θ 代入。", "is_correct": false, "absolute_error": "1.2982788110243728" } ], "excluded_candidates": [ { "rule": "lowest_index_ignoring_extinction", "value": "2.2529", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d_equals_a", "value": "2.2529", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "first": "(1 1 1)", "d_A": 14.90989749674133, "lowest_index": "(1 0 0)", "a_A": 25.8247, "target_2theta": 5.0, "limits": "运动学近似、零角度原子序数权重；不含原子散射因子角度依赖、吸收与仪器因素。设计选择基于计算证据。", "wavelength_A": 1.3007211889756272 }, "scales": { "input_nm": 2.58247, "reasoning_nm": 1.490989749674133, "reasoning_definition": "首个非零反射的晶面间距 d" }, "source": "https://www.crystallography.net/cod/1516287.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/qa/MNI009-MOF5-full.xyz": "e34fbbfd771f540945f8facdc04b62d852203b4edb35c76b2d131335c69ac5a0" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DS-1UBQ-A", "family": "disulfide_design", "family_version": "0.1.0", "ability": "design", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Met1–Glu16", "rule": "calpha_only", "reason": "Cα–Cα 5.51 Å 在窗口内，但 Cβ–Cβ 7.16 Å 不在 3.45–4.50 Å（只看 Cα 会误选）。", "is_correct": false }, { "label": "B", "value": "Gln2–Thr14", "rule": "calpha_only", "reason": "Cα–Cα 6.62 Å 在窗口内，但 Cβ–Cβ 5.83 Å 不在 3.45–4.50 Å（只看 Cα 会误选）。", "is_correct": false }, { "label": "C", "value": "Met1–Leu15", "rule": "both_out", "reason": "Cα–Cα 8.21 Å、Cβ–Cβ 9.17 Å 均不在窗口内。", "is_correct": false }, { "label": "D", "value": "Phe4–Thr66", "rule": "correct", "reason": "Cα–Cα 4.52 Å，Cβ–Cβ 4.27 Å，两项均在窗口内。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Phe4–Thr66", "dca": 4.51503178283387, "dcb": 4.27374519596103, "miss_ca": 0, "miss_cb": 0 }, { "label": "Met1–Glu16", "dca": 5.505705131951766, "dcb": 7.164856872262003, "miss_ca": 0, "miss_cb": 2.6648568722620034 }, { "label": "Gln2–Thr14", "dca": 6.6212377996867, "dcb": 5.832505293610972, "miss_ca": 0, "miss_cb": 1.3325052936109723 }, { "label": "Met1–Leu15", "dca": 8.205801240585833, "dcb": 9.166512532037473, "miss_ca": 1.4058012405858333, "miss_cb": 4.666512532037473 } ], "windows": { "CA": [ 4.4, 6.8 ], "CB": [ 3.45, 4.5 ] }, "design_note": "设计选择：蛋白工程中筛选可引入二硫键的位点；证据为计算的几何距离。", "limits": "只用几何窗口筛选；不评估二面角、应变能或对折叠稳定性的实际影响。" }, "scales": { "input_nm": 0.8205801240585833, "reasoning_nm": 0.8205801240585833, "reasoning_definition": "候选残基对中最大的 Cα–Cα 距离" }, "source": "https://www.rcsb.org/structure/1UBQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1UBQ.pdb": "d4a6812d8951cf6594e6a0763f089e35f5a80b62acb3c117b2c5565228a7b161" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DS-1UBQ-B", "family": "disulfide_design", "family_version": "0.1.0", "ability": "design", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Lys27–Pro38", "rule": "correct", "reason": "Cα–Cα 5.42 Å，Cβ–Cβ 4.03 Å，两项均在窗口内。", "is_correct": true }, { "label": "B", "value": "Met1–Gln62", "rule": "both_out", "reason": "Cα–Cα 8.10 Å、Cβ–Cβ 7.69 Å 均不在窗口内。", "is_correct": false }, { "label": "C", "value": "Gln2–Glu18", "rule": "both_out", "reason": "Cα–Cα 8.50 Å、Cβ–Cβ 11.05 Å 均不在窗口内。", "is_correct": false }, { "label": "D", "value": "Met1–Val17", "rule": "calpha_only", "reason": "Cα–Cα 5.36 Å 在窗口内，但 Cβ–Cβ 6.26 Å 不在 3.45–4.50 Å（只看 Cα 会误选）。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Lys27–Pro38", "dca": 5.415281617792376, "dcb": 4.025855188652468, "miss_ca": 0, "miss_cb": 0 }, { "label": "Met1–Val17", "dca": 5.363758849911134, "dcb": 6.258277478667753, "miss_ca": 0, "miss_cb": 1.758277478667753 }, { "label": "Met1–Gln62", "dca": 8.100018888866863, "dcb": 7.685700293402025, "miss_ca": 1.3000188888668633, "miss_cb": 3.185700293402025 }, { "label": "Gln2–Glu18", "dca": 8.500306406242071, "dcb": 11.051651550786426, "miss_ca": 1.7003064062420714, "miss_cb": 6.551651550786426 } ], "windows": { "CA": [ 4.4, 6.8 ], "CB": [ 3.45, 4.5 ] }, "design_note": "设计选择：蛋白工程中筛选可引入二硫键的位点；证据为计算的几何距离。", "limits": "只用几何窗口筛选；不评估二面角、应变能或对折叠稳定性的实际影响。" }, "scales": { "input_nm": 0.8500306406242071, "reasoning_nm": 0.8500306406242071, "reasoning_definition": "候选残基对中最大的 Cα–Cα 距离" }, "source": "https://www.rcsb.org/structure/1UBQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1UBQ.pdb": "d4a6812d8951cf6594e6a0763f089e35f5a80b62acb3c117b2c5565228a7b161" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DS-6LYZ", "family": "disulfide_design", "family_version": "0.1.0", "ability": "design", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Asp18–Leu25", "rule": "cbeta_only", "reason": "Cβ–Cβ 4.12 Å 在窗口内，但 Cα–Cα 4.16 Å 不在 4.4–6.8 Å（只看 Cβ 会误选）。", "is_correct": false }, { "label": "B", "value": "Val29–Trp123", "rule": "correct", "reason": "Cα–Cα 6.47 Å，Cβ–Cβ 4.21 Å，两项均在窗口内。", "is_correct": true }, { "label": "C", "value": "Lys1–Phe38", "rule": "both_out", "reason": "Cα–Cα 8.05 Å、Cβ–Cβ 8.63 Å 均不在窗口内。", "is_correct": false }, { "label": "D", "value": "Lys1–Asn39", "rule": "calpha_only", "reason": "Cα–Cα 5.78 Å 在窗口内，但 Cβ–Cβ 7.63 Å 不在 3.45–4.50 Å（只看 Cα 会误选）。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Val29–Trp123", "dca": 6.467266810639561, "dcb": 4.2131265112740195, "miss_ca": 0, "miss_cb": 0 }, { "label": "Asp18–Leu25", "dca": 4.163027984532412, "dcb": 4.123267393706113, "miss_ca": 0.23697201546758873, "miss_cb": 0 }, { "label": "Lys1–Asn39", "dca": 5.784133988766166, "dcb": 7.625195145043832, "miss_ca": 0, "miss_cb": 3.125195145043832 }, { "label": "Lys1–Phe38", "dca": 8.047699981982428, "dcb": 8.634892356016955, "miss_ca": 1.2476999819824277, "miss_cb": 4.134892356016955 } ], "windows": { "CA": [ 4.4, 6.8 ], "CB": [ 3.45, 4.5 ] }, "design_note": "设计选择：蛋白工程中筛选可引入二硫键的位点；证据为计算的几何距离。", "limits": "只用几何窗口筛选；不评估二面角、应变能或对折叠稳定性的实际影响。" }, "scales": { "input_nm": 0.8047699981982428, "reasoning_nm": 0.8047699981982428, "reasoning_definition": "候选残基对中最大的 Cα–Cα 距离" }, "source": "https://www.rcsb.org/structure/6LYZ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/6LYZ.pdb": "7a6b2e491466b965469fc7ea5ecf7ac816707703244716eb6cc7b473232f2fe0" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-FD-1EHZ", "family": "fret_design", "family_version": "0.1.0", "ability": "design", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "G20–U33", "rule": "farther_from_target", "reason": "r = 4.30 nm，E = 0.797，离目标更远。", "is_correct": false }, { "label": "B", "value": "A35–C61", "rule": "correct", "reason": "r = 5.40 nm，E = 0.499，最接近目标。", "is_correct": true }, { "label": "C", "value": "A36–C74", "rule": "farther_from_target", "reason": "r = 6.62 nm，E = 0.228，离目标更远。", "is_correct": false }, { "label": "D", "value": "A31–A76", "rule": "farther_from_target", "reason": "r = 7.19 nm，E = 0.152，离目标更远。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "A35–C61", "r": 5.401952995908054, "E": 0.49945759942744156 }, { "label": "G20–U33", "r": 4.301012960919787, "E": 0.7966181677591953 }, { "label": "A36–C74", "r": 6.616198421299046, "E": 0.22815967746037666 }, { "label": "A31–A76", "r": 7.187547493408305, "E": 0.15242503840359664 } ], "r0_nm": 5.4, "target": 0.5, "atom": "P", "design_note": "设计选择：按目标效率选择标记位点（推断的逆问题）；证据为计算的距离与 Förster 定律。", "limits": "点偶极、取向因子已含于 R0；不含染料连接臂长度与构象涨落。" }, "scales": { "input_nm": 7.187547493408305, "reasoning_nm": 7.187547493408305, "reasoning_definition": "候选标记对中最大的点间距离" }, "source": "https://www.rcsb.org/structure/1EHZ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1EHZ.pdb": "3a43aefed0b6d5d8b4be47c44470e61258d0e90b5ff608f132a2c9731c9df41f" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-FD-1UBQ", "family": "fret_design", "family_version": "0.1.0", "ability": "design", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Lys11–Lys29", "rule": "inverse_square", "reason": "把 r⁶ 写成 r²时它最接近目标（0.709）。", "is_correct": false }, { "label": "B", "value": "Gln2–Arg72", "rule": "farther_from_target", "reason": "r = 2.50 nm，E = 0.501，离目标更远。", "is_correct": false }, { "label": "C", "value": "Ile61–Leu71", "rule": "correct", "reason": "r = 2.08 nm，E = 0.751，最接近目标。", "is_correct": true }, { "label": "D", "value": "Glu64–Arg74", "rule": "complement", "reason": "把效率算成 1 − E时它最接近目标（0.786）。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Ile61–Leu71", "r": 2.0800405837386924, "E": 0.7509003547934144 }, { "label": "Gln2–Arg72", "r": 2.499068094310357, "E": 0.5005592474202646 }, { "label": "Lys11–Lys29", "r": 1.59993002972005, "E": 0.9357150234390885 }, { "label": "Glu64–Arg74", "r": 3.105148403860917, "E": 0.2140599056386481 } ], "r0_nm": 2.5, "target": 0.75, "atom": "CA", "design_note": "设计选择：按目标效率选择标记位点（推断的逆问题）；证据为计算的距离与 Förster 定律。", "limits": "点偶极、取向因子已含于 R0；不含染料连接臂长度与构象涨落。" }, "scales": { "input_nm": 3.105148403860917, "reasoning_nm": 3.105148403860917, "reasoning_definition": "候选标记对中最大的点间距离" }, "source": "https://www.rcsb.org/structure/1UBQ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1UBQ.pdb": "d4a6812d8951cf6594e6a0763f089e35f5a80b62acb3c117b2c5565228a7b161" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-FD-6LYZ", "family": "fret_design", "family_version": "0.1.0", "ability": "design", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Pro70–Arg128", "rule": "inverse_square", "reason": "把 r⁶ 写成 r²时它最接近目标（0.322）。", "is_correct": false }, { "label": "B", "value": "Leu17–Asp48", "rule": "farther_from_target", "reason": "r = 3.00 nm，E = 0.499，离目标更远。", "is_correct": false }, { "label": "C", "value": "Thr43–Ile124", "rule": "complement", "reason": "把效率算成 1 − E时它最接近目标（0.251）。", "is_correct": false }, { "label": "D", "value": "Glu7–Gly71", "rule": "correct", "reason": "r = 3.60 nm，E = 0.250，最接近目标。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Glu7–Gly71", "r": 3.6017234124790867, "E": 0.2503397689653988 }, { "label": "Leu17–Asp48", "r": 3.001110910979466, "E": 0.4994446475568588 }, { "label": "Thr43–Ile124", "r": 2.499894487773434, "E": 0.7491685093151973 }, { "label": "Pro70–Arg128", "r": 4.3515234056592185, "E": 0.09695878355077692 } ], "r0_nm": 3.0, "target": 0.25, "atom": "CA", "design_note": "设计选择：按目标效率选择标记位点（推断的逆问题）；证据为计算的距离与 Förster 定律。", "limits": "点偶极、取向因子已含于 R0；不含染料连接臂长度与构象涨落。" }, "scales": { "input_nm": 4.3515234056592185, "reasoning_nm": 4.3515234056592185, "reasoning_definition": "候选标记对中最大的点间距离" }, "source": "https://www.rcsb.org/structure/6LYZ", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/6LYZ.pdb": "7a6b2e491466b965469fc7ea5ecf7ac816707703244716eb6cc7b473232f2fe0" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-1AON", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "A", "numeric_answer": { "value": "0.207", "unit": "nm^-1", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "0.207", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.50 的 q。", "is_correct": true, "absolute_error": "0.00021228076760984" }, { "label": "B", "rule": "sphere_radius_equals_rg_root", "value": "0.265", "reason": "把回转半径直接当作均匀球的半径求交点（球偏小，q 偏大）。", "is_correct": false, "absolute_error": "0.05778771923239016" }, { "label": "C", "rule": "target_as_amplitude", "value": "0.288", "reason": "把目标值当作振幅比（强度的平方根）求交点。", "is_correct": false, "absolute_error": "0.08078771923239016" }, { "label": "D", "rule": "guinier_single_axis_root", "value": "0.296", "reason": "用 Guinier 反解，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.08878771923239016" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.211", "reason": "too close to the correct value" }, { "rule": "uniform_sphere_root", "value": "0.205", "reason": "too close to the correct value" }, { "rule": "single_orientation_root", "value": "0.237", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_as_s", "value": "0.033", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "dmax_sphere_root", "value": "0.179", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.021", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_missing_one_third_root", "value": "0.122", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_root", "value": "0.142", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 8015, "target": 0.5, "q_star": 0.20721228076760984, "q_rg": 1.417519638229902, "rg_nm": 6.840905534067554, "dmax_nm": 20.300520034225723, "design_note": "设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。", "limits": "等权点散射体（约简表示）；非实测 SAXS。" }, "scales": { "input_nm": 20.300520034225723, "reasoning_nm": 20.300520034225723, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/1AON", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1AON-residue-points.xyz": "d3587366c916dbd2e00b65dd08078d3c6fff2b4a27f88566b2a14d5961086d70" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-1KX5", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "B", "numeric_answer": { "value": "0.376", "unit": "nm^-1", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "guinier_missing_one_third_root", "value": "0.213", "reason": "用 Guinier 近似求 q，且指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.1632867954720496" }, { "label": "B", "rule": "correct", "value": "0.376", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.50 的 q。", "is_correct": true, "absolute_error": "0.0002867954720496" }, { "label": "C", "rule": "target_as_amplitude", "value": "0.542", "reason": "把目标值当作振幅比（强度的平方根）求交点。", "is_correct": false, "absolute_error": "0.1657132045279504" }, { "label": "D", "rule": "guinier_single_axis_root", "value": "0.553", "reason": "用 Guinier 反解，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.1767132045279504" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.370", "reason": "too close to the correct value" }, { "rule": "uniform_sphere_root", "value": "0.360", "reason": "too close to the correct value" }, { "rule": "single_orientation_root", "value": "0.327", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_as_s", "value": "0.060", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "dmax_sphere_root", "value": "0.215", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.038", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_root", "value": "0.171", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg_root", "value": "0.465", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 1266, "target": 0.5, "q_star": 0.3762867954720496, "q_rg": 1.467372695646252, "rg_nm": 3.899612511795535, "dmax_nm": 16.874347965477064, "design_note": "设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。", "limits": "等权点散射体（约简表示）；非实测 SAXS。" }, "scales": { "input_nm": 16.874347965477064, "reasoning_nm": 16.874347965477064, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/1KX5", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1KX5-residue-points.xyz": "390e38ca9381d50b1bcf8b50f86bcf1c079bd875de61b115d48bd7ec1c95a19e" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-1A34", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "C", "numeric_answer": { "value": "0.190", "unit": "nm^-1", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "reported_as_s", "value": "0.030", "reason": "求对了交点，却以 s = 2 sinθ/λ（= q/2π）报告。", "is_correct": false, "absolute_error": "0.15992447365811693" }, { "label": "B", "rule": "guinier_missing_one_third_root", "value": "0.113", "reason": "用 Guinier 近似求 q，且指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.07692447365811693" }, { "label": "C", "rule": "correct", "value": "0.190", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.50 的 q。", "is_correct": true, "absolute_error": "0.00007552634188307" }, { "label": "D", "rule": "guinier_single_axis_root", "value": "0.340", "reason": "用 Guinier 反解，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.15007552634188307" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.196", "reason": "too close to the correct value" }, { "rule": "uniform_sphere_root", "value": "0.192", "reason": "too close to the correct value" }, { "rule": "single_orientation_root", "value": "0.190", "reason": "too close to the correct value" }, { "rule": "target_as_amplitude", "value": "0.259", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "dmax_sphere_root", "value": "0.210", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.019", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_root", "value": "0.167", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg_root", "value": "0.247", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 8820, "target": 0.5, "q_star": 0.18992447365811693, "q_rg": 1.3939870158877572, "rg_nm": 7.339691346977607, "dmax_nm": 17.297842370076104, "design_note": "设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。", "limits": "等权点散射体（约简表示）；非实测 SAXS。" }, "scales": { "input_nm": 17.297842370076104, "reasoning_nm": 17.297842370076104, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/1A34", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1A34-capsid-CA.xyz": "7b54ce07230e83764053971e3fb1d2f7280bc00b28b0d2af09cb6f23dab35ab0" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-VX-SPACING-561", "family": "vortex_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "652.4", "unit": "nm", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "row_spacing", "value": "565.0", "reason": "报告了相邻涡旋行的间距（√3/2）a。", "is_correct": false, "absolute_error": "87.3956749822245" }, { "label": "B", "rule": "square_lattice_guess", "value": "607.1", "reason": "按正方格子由密度反推间距。", "is_correct": false, "absolute_error": "45.2956749822245" }, { "label": "C", "rule": "correct", "value": "652.4", "reason": "三角涡旋晶格：a = 652.396 nm，B = 2Φ0/(√3 a²) = 5.6100 mT，n = B/Φ0。", "is_correct": true, "absolute_error": "0.0043250177755" }, { "label": "D", "rule": "second_neighbour", "value": "1130.0", "reason": "报告了次近邻距离 √3 a。", "is_correct": false, "absolute_error": "477.6043250177755" } ], "excluded_candidates": [ { "rule": "half_spacing", "value": "326.2", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "double_spacing", "value": "1304.8", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "vortices": 97, "spacing_nm": 652.3956749822245, "field_mT": 5.610000006292501, "density_per_um2": 2.712983933268367, "q10_per_um": 11.120854621138546, "limits": "理想三角涡旋晶格（论文用作对比的同一理想化）；不含钉扎无序与热涨落。" }, "scales": { "input_nm": 6779.894738638404, "reasoning_nm": 652.3956749822245, "reasoning_definition": "涡旋晶格间距 a" }, "source": "Cottet et al., arXiv:1401.4062 (MgB2 cryo-Lorentz TEM; applied fields 50.8, 56.1, 117.3, 188.7 G) https://arxiv.org/abs/1401.4062", "license": "arXiv 非独占许可；只使用数值（事实数据）", "legacy_qa": null, "input_hashes": { "assets/families/vortex/vortex-MgB2-561G.txt": "5cb60b2d2d8f92a5c8959cbff87dc3f8e7432e3af67ff265ee53005869397d53" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-VX-DENSITY-1173", "family": "vortex_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "5.673", "unit": "um^-2", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "half_density", "value": "2.836", "reason": "晶胞面积多乘了 2。", "is_correct": false, "absolute_error": "2.836602762475813" }, { "label": "B", "rule": "square_cell", "value": "4.913", "reason": "每个涡旋按 a² 的正方形面积计。", "is_correct": false, "absolute_error": "0.759602762475813" }, { "label": "C", "rule": "correct", "value": "5.673", "reason": "三角涡旋晶格：a = 451.173 nm，B = 2Φ0/(√3 a²) = 11.7300 mT，n = B/Φ0。", "is_correct": true, "absolute_error": "0.000397237524187" }, { "label": "D", "rule": "circle_cell", "value": "6.255", "reason": "每个涡旋按直径为 a 的圆面积计。", "is_correct": false, "absolute_error": "0.582397237524187" } ], "excluded_candidates": [ { "rule": "triangle_cell", "value": "11.345", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "vortices": 97, "spacing_nm": 451.1734116596713, "field_mT": 11.72999999850579, "density_per_um2": 5.672602762475813, "q10_per_um": 16.080729203984223, "limits": "理想三角涡旋晶格（论文用作对比的同一理想化）；不含钉扎无序与热涨落。" }, "scales": { "input_nm": 4688.731631796792, "reasoning_nm": 451.1734116596713, "reasoning_definition": "涡旋晶格间距 a" }, "source": "Cottet et al., arXiv:1401.4062 (MgB2 cryo-Lorentz TEM; applied fields 50.8, 56.1, 117.3, 188.7 G) https://arxiv.org/abs/1401.4062", "license": "arXiv 非独占许可；只使用数值（事实数据）", "legacy_qa": null, "input_hashes": { "assets/families/vortex/vortex-MgB2-1173G.txt": "e63add25d015a29205994a2c6e5c22d7b5072672090350a1fd98613f11e5ec9c" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-VX-SPACING-BSCCO", "family": "vortex_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "855.0", "unit": "nm", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "row_spacing", "value": "740.5", "reason": "报告了相邻涡旋行的间距（√3/2）a。", "is_correct": false, "absolute_error": "114.4999999366429" }, { "label": "B", "rule": "correct", "value": "855.0", "reason": "三角涡旋晶格：a = 855.000 nm，B = 2Φ0/(√3 a²) = 3.2663 mT，n = B/Φ0。", "is_correct": true, "absolute_error": "6.33571E-8" }, { "label": "C", "rule": "second_neighbour", "value": "1480.9", "reason": "报告了次近邻距离 √3 a。", "is_correct": false, "absolute_error": "625.9000000633571" }, { "label": "D", "rule": "double_spacing", "value": "1710.0", "reason": "报告了隔一个涡旋的距离 2a。", "is_correct": false, "absolute_error": "855.0000000633571" } ], "excluded_candidates": [ { "rule": "square_lattice_guess", "value": "795.7", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "half_spacing", "value": "427.5", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "vortices": 97, "spacing_nm": 854.9999999366429, "field_mT": 3.2662752408170848, "density_per_um2": 1.5795636791496632, "q10_per_um": 8.48561106137368, "limits": "理想三角涡旋晶格（论文用作对比的同一理想化）；不含钉扎无序与热涨落。" }, "scales": { "input_nm": 8885.42064343692, "reasoning_nm": 854.9999999366429, "reasoning_definition": "涡旋晶格间距 a" }, "source": "Schaefermeier et al., arXiv:2602.13060 (BSCCO-2212 NV magnetometry; a ≈ 0.855 μm) https://arxiv.org/abs/2602.13060", "license": "CC BY-NC-ND 4.0；只使用数值（事实数据）", "legacy_qa": null, "input_hashes": { "assets/families/vortex/vortex-BSCCO-855nm.txt": "016f9906a19a3a60746d9d7a6de095d18230d2774e4cc682e3fc33afba12ace0" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-VX-FIELD-BSCCO", "family": "vortex_inference", "family_version": "0.1.0", "ability": "inference", 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"value": "4.136", "reason": "报告了 h/e（把超导电子对的电荷当作 e）。", "is_correct": false, "absolute_error": "2.068166152274632" } ], "excluded_candidates": [ { "rule": "hbar_over_2e", "value": "0.329", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "vortices": 97, "spacing_nm": 355.7185833013962, "field_mT": 18.870000002506156, "density_per_um2": 9.125491402878978, "q10_per_um": 20.395891014750912, "limits": "理想三角涡旋晶格（论文用作对比的同一理想化）；不含钉扎无序与热涨落。" }, "scales": { "input_nm": 3696.735957519243, "reasoning_nm": 355.7185833013962, "reasoning_definition": "涡旋晶格间距 a" }, "source": "Cottet et al., arXiv:1401.4062 (MgB2 cryo-Lorentz TEM; applied fields 50.8, 56.1, 117.3, 188.7 G) https://arxiv.org/abs/1401.4062", "license": "arXiv 非独占许可；只使用数值（事实数据）", "legacy_qa": null, "input_hashes": { 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20.395891014750912 } ], "goal": "sans_q", "target": 20, "design_note": "设计选择：候选为论文中实际施加的磁场，性质由模型涡旋图计算（推断的逆问题）。", "limits": "理想三角涡旋晶格；论文指出 188.7 G 时单个涡旋已难以分辨。" }, "scales": { "input_nm": 8227.007515440246, "reasoning_nm": 685.5839596200204, "reasoning_definition": "候选中最大的涡旋晶格间距" }, "source": "Cottet et al., arXiv:1401.4062 (MgB2 cryo-Lorentz TEM; applied fields 50.8, 56.1, 117.3, 188.7 G) https://arxiv.org/abs/1401.4062", "license": "arXiv 非独占许可；只使用数值（事实数据）", "legacy_qa": null, "input_hashes": { "assets/families/vortex/vortex-MgB2-508G.txt": "9c2c6d35533cef358428322ba26fad0a4bbd8ae0ec08b4338286be6654ea2832", "assets/families/vortex/vortex-MgB2-561G.txt": "5cb60b2d2d8f92a5c8959cbff87dc3f8e7432e3af67ff265ee53005869397d53", "assets/families/vortex/vortex-MgB2-1173G.txt": "e63add25d015a29205994a2c6e5c22d7b5072672090350a1fd98613f11e5ec9c", "assets/families/vortex/vortex-MgB2-1887G.txt": "c281dd00b09cc7186355a92520c254338e3a119ae731ff41d5ff041656b816a5" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-VX-DES-DENSITY", "family": "vortex_design", "family_version": "0.1.0", "ability": "design", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "117.3 G (11.73 mT) (vortex-MgB2-1173G.txt)", "rule": "correct", "reason": "满足密度要求的候选中磁场最低（密度 5.67 /μm²）。", "is_correct": true }, { "label": "B", "value": "188.7 G (18.87 mT) (vortex-MgB2-1887G.txt)", "rule": "meets_but_higher_field", "reason": "密度 9.13 /μm² 满足，但磁场更高。", "is_correct": false }, { "label": "C", "value": "50.8 G (5.08 mT) (vortex-MgB2-508G.txt)", "rule": "too_sparse", "reason": "密度 2.46 /μm²，未达到 4。", "is_correct": false }, { "label": "D", "value": "56.1 G (5.61 mT) (vortex-MgB2-561G.txt)", "rule": "too_sparse", "reason": "密度 2.71 /μm²，未达到 4。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "candidates": [ { "field": "50.8 G (5.08 mT)", "spacing_nm": 685.5839596200204, "value": 2.4566770703713083 }, { "field": "56.1 G (5.61 mT)", "spacing_nm": 652.3956749822245, "value": 2.712983933268367 }, { "field": "117.3 G (11.73 mT)", "spacing_nm": 451.1734116596713, "value": 5.672602762475813 }, { "field": "188.7 G (18.87 mT)", "spacing_nm": 355.7185833013962, "value": 9.125491402878978 } ], "goal": "min_density", "target": 4, "design_note": "设计选择：候选为论文中实际施加的磁场，性质由模型涡旋图计算（推断的逆问题）。", "limits": "理想三角涡旋晶格；论文指出 188.7 G 时单个涡旋已难以分辨。" }, "scales": { "input_nm": 8227.007515440246, "reasoning_nm": 685.5839596200204, "reasoning_definition": "候选中最大的涡旋晶格间距" }, "source": "Cottet et al., arXiv:1401.4062 (MgB2 cryo-Lorentz TEM; applied fields 50.8, 56.1, 117.3, 188.7 G) https://arxiv.org/abs/1401.4062", "license": "arXiv 非独占许可；只使用数值（事实数据）", "legacy_qa": null, "input_hashes": { "assets/families/vortex/vortex-MgB2-508G.txt": "9c2c6d35533cef358428322ba26fad0a4bbd8ae0ec08b4338286be6654ea2832", "assets/families/vortex/vortex-MgB2-561G.txt": "5cb60b2d2d8f92a5c8959cbff87dc3f8e7432e3af67ff265ee53005869397d53", "assets/families/vortex/vortex-MgB2-1173G.txt": "e63add25d015a29205994a2c6e5c22d7b5072672090350a1fd98613f11e5ec9c", "assets/families/vortex/vortex-MgB2-1887G.txt": "c281dd00b09cc7186355a92520c254338e3a119ae731ff41d5ff041656b816a5" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CH-PITCH-R5011", "family": "cholesteric_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "355.05", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "half_pitch", "value": "177.53", "reason": "报告了 p/2（n 与 −n 等价时的光学周期），而螺距是指向矢转 360° 的距离。", "is_correct": false, "absolute_error": "177.52056060070694" }, { "label": "B", "rule": "correct", "value": "355.05", "reason": "由指向矢每步转角得螺距 p = 355.051 nm；λc = ⟨n⟩p，Δλ = Δn·p，HTP = 1/(p c)。", "is_correct": true, "absolute_error": "0.00056060070694" }, { "label": "C", "rule": "reflection_wavelength", "value": "592.72", "reason": "报告了反射波长 n·p 而非螺距。", "is_correct": false, "absolute_error": "237.66943939929306" }, { "label": "D", "rule": "double_pitch", "value": "710.10", "reason": "报告了两个螺距。", "is_correct": false, "absolute_error": "355.04943939929306" } ], "excluded_candidates": [ { "rule": "quarter_pitch", "value": "88.76", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "three_quarter_pitch", "value": "266.29", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "pitch_nm": 355.05056060070694, "handedness": "right", "measured_reflection_nm": 585.0, "limits": "理想均匀扭曲的胆甾螺旋（论文关系式所用的同一理想化）；模型值与实测反射相差约 1–2%。" }, "scales": { "input_nm": 1500.0, "reasoning_nm": 355.05056060070694, "reasoning_definition": "螺距 p" }, "source": "Shaban et al., Materials 17, 5080 (2024), doi:10.3390/ma17205080 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC11509098/", "license": "CC BY 4.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/cholesteric/clc-E44-R5011-2.62wt.txt": "5d7269657e224ff3259e70e2ac2c452ba46fdc33ff7b83c457f68b9f98bda2aa" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CH-HAND-S5011", "family": "cholesteric_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "right-handed, pitch 362.0 nm", "rule": "opposite_handedness", "reason": "螺距对，但手性判反（转向与右手定则比较时看错方向）。", "is_correct": false }, { "label": "B", "value": "left-handed, pitch 181.0 nm", "rule": "half_pitch", "reason": "手性对，但报告了 p/2（指向矢转 180° 的距离）。", "is_correct": false }, { "label": "C", "value": "left-handed, pitch 362.0 nm", "rule": "correct", "reason": "每步转角给出 p = 361.958 nm；(n_i × n_i+1)·前进方向 的符号给出左手。", "is_correct": true }, { "label": "D", "value": "right-handed, pitch 181.0 nm", "rule": "both_wrong", "reason": "手性判反且报告了 p/2。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pitch_nm": 361.9581675242685, "handedness": "left", "measured_reflection_nm": 593.0, "limits": "理想均匀扭曲的胆甾螺旋（论文关系式所用的同一理想化）；模型值与实测反射相差约 1–2%。" }, "scales": { "input_nm": 1500.0, "reasoning_nm": 361.9581675242685, "reasoning_definition": "螺距 p" }, "source": "Shaban et al., Materials 17, 5080 (2024), doi:10.3390/ma17205080 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC11509098/", "license": "CC BY 4.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/cholesteric/clc-E44-S5011-2.57wt.txt": "df456ec1e502bb54a5af9a8074a2a74c84485a37e0abe2e913b01668b6212381" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CH-PITCH-LRCD", "family": "cholesteric_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "418.75", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "half_pitch", "value": "209.37", "reason": "报告了 p/2（n 与 −n 等价时的光学周期），而螺距是指向矢转 360° 的距离。", "is_correct": false, "absolute_error": "209.3799898974766" }, { "label": "B", "rule": "correct", "value": "418.75", "reason": "由指向矢每步转角得螺距 p = 418.750 nm；λc = ⟨n⟩p，Δλ = Δn·p，HTP = 1/(p c)。", "is_correct": true, "absolute_error": "0.0000101025234" }, { "label": "C", "rule": "reflection_wavelength", "value": "670.00", "reason": "报告了反射波长 n·p 而非螺距。", "is_correct": false, "absolute_error": "251.2500101025234" }, { "label": "D", "rule": "double_pitch", "value": "837.50", "reason": "报告了两个螺距。", "is_correct": false, "absolute_error": "418.7500101025234" } ], "excluded_candidates": [ { "rule": "quarter_pitch", "value": "104.69", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "three_quarter_pitch", "value": "314.06", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "pitch_nm": 418.7499898974766, "handedness": "left", "measured_reflection_nm": 670.0, "limits": "理想均匀扭曲的胆甾螺旋（论文关系式所用的同一理想化）；模型值与实测反射相差约 1–2%。" }, "scales": { "input_nm": 1500.0, "reasoning_nm": 418.7499898974766, "reasoning_definition": "螺距 p" }, "source": "Dinc et al., Org. Chem. Front. (2024), doi:10.1039/d4qo01672f ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC11492181/", "license": "CC BY 3.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/cholesteric/clc-LRCD-coating.txt": "08fc61787d7a5617877b391e7cd5ddeca774c238be88235f4283fef129655e66" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CH-LAMBDA-R5011", "family": "cholesteric_optics", "family_version": "0.1.0", "ability": "inference", "correct_label": "D", "numeric_answer": { "value": "592.7", "unit": "nm", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "half_pitch", "value": "296.4", "reason": "用 p/2 计算（混淆了螺距与光学周期）。", "is_correct": false, "absolute_error": "296.3214058668202" }, { "label": "B", "rule": "no_index", "value": "355.1", "reason": "忽略折射率，直接取螺距。", "is_correct": false, "absolute_error": "237.6214058668202" }, { "label": "C", "rule": "ordinary_index", "value": "549.8", "reason": "用 no 代替平均折射率。", "is_correct": false, "absolute_error": "42.9214058668202" }, { "label": "D", "rule": "correct", "value": "592.7", "reason": "由指向矢每步转角得螺距 p = 355.051 nm；λc = ⟨n⟩p，Δλ = Δn·p，HTP = 1/(p c)。", "is_correct": true, "absolute_error": "0.0214058668202" } ], "excluded_candidates": [ { "rule": "extraordinary_index", "value": "635.7", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "double_pitch", "value": "1185.4", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "pitch_nm": 355.05056060070694, "handedness": "right", "measured_reflection_nm": 585.0, "limits": "理想均匀扭曲的胆甾螺旋（论文关系式所用的同一理想化）；模型值与实测反射相差约 1–2%。" }, "scales": { "input_nm": 1500.0, "reasoning_nm": 355.05056060070694, "reasoning_definition": "螺距 p" }, "source": "Shaban et al., Materials 17, 5080 (2024), doi:10.3390/ma17205080 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC11509098/", "license": "CC BY 4.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/cholesteric/clc-E44-R5011-2.62wt.txt": "5d7269657e224ff3259e70e2ac2c452ba46fdc33ff7b83c457f68b9f98bda2aa" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CH-BAND-R5011", "family": "cholesteric_optics", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "85.9", "unit": "nm", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "half_pitch", "value": "43.0", "reason": "用 p/2 计算带宽。", "is_correct": false, "absolute_error": "42.92223566537108" }, { "label": "B", "rule": "relative_birefringence", "value": "51.5", "reason": "用 Δn/⟨n⟩ 代替 Δn。", "is_correct": false, "absolute_error": "34.42223566537108" }, { "label": "C", "rule": "correct", "value": "85.9", "reason": "由指向矢每步转角得螺距 p = 355.051 nm；λc = ⟨n⟩p，Δλ = Δn·p，HTP = 1/(p c)。", "is_correct": true, "absolute_error": "0.02223566537108" }, { "label": "D", "rule": "central_wavelength", "value": "592.7", "reason": "报告了反射中心波长。", "is_correct": false, "absolute_error": "506.77776433462892" } ], "excluded_candidates": [ { "rule": "half_birefringence", "value": "43.0", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "double_pitch", "value": "171.8", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "pitch_nm": 355.05056060070694, "handedness": "right", "measured_reflection_nm": 585.0, "limits": "理想均匀扭曲的胆甾螺旋（论文关系式所用的同一理想化）；模型值与实测反射相差约 1–2%。" }, "scales": { "input_nm": 1500.0, "reasoning_nm": 355.05056060070694, "reasoning_definition": "螺距 p" }, "source": "Shaban et al., Materials 17, 5080 (2024), doi:10.3390/ma17205080 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC11509098/", "license": "CC BY 4.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/cholesteric/clc-E44-R5011-2.62wt.txt": "5d7269657e224ff3259e70e2ac2c452ba46fdc33ff7b83c457f68b9f98bda2aa" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CH-HTP-S5011", "family": "cholesteric_optics", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "107.5", "unit": "um^-1", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "percent_not_fraction", "value": "1.1", "reason": "浓度直接代入百分数而非质量分数。", "is_correct": false, "absolute_error": "106.40000781227574" }, { "label": "B", "rule": "double_pitch", "value": "53.8", "reason": "用 2p 代替螺距。", "is_correct": false, "absolute_error": "53.70000781227574" }, { "label": "C", "rule": "correct", "value": "107.5", "reason": "由指向矢每步转角得螺距 p = 361.958 nm；λc = ⟨n⟩p，Δλ = Δn·p，HTP = 1/(p c)。", "is_correct": true, "absolute_error": "0.00000781227574" }, { "label": "D", "rule": "half_pitch", "value": "215.0", "reason": "用 p/2 代替螺距。", "is_correct": false, "absolute_error": "107.49999218772426" } ], "excluded_candidates": [ { "rule": "reflection_for_pitch", "value": "64.4", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "nm_um_slip", "value": "0.1", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "pitch_nm": 361.9581675242685, "handedness": "left", "measured_reflection_nm": 593.0, "limits": "理想均匀扭曲的胆甾螺旋（论文关系式所用的同一理想化）；模型值与实测反射相差约 1–2%。" }, "scales": { "input_nm": 1500.0, "reasoning_nm": 361.9581675242685, "reasoning_definition": "螺距 p" }, "source": "Shaban et al., Materials 17, 5080 (2024), doi:10.3390/ma17205080 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC11509098/", "license": "CC BY 4.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/cholesteric/clc-E44-S5011-2.57wt.txt": "df456ec1e502bb54a5af9a8074a2a74c84485a37e0abe2e913b01668b6212381" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CH-LAMBDA-RRCD", "family": "cholesteric_optics", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "603.0", "unit": "nm", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "no_index", "value": "376.9", "reason": "忽略折射率，直接取螺距。", "is_correct": false, "absolute_error": "226.1000002759615" }, { "label": "B", "rule": "ordinary_index", "value": "565.3", "reason": "用 no 代替平均折射率。", "is_correct": false, "absolute_error": "37.7000002759615" }, { "label": "C", "rule": "correct", "value": "603.0", "reason": "由指向矢每步转角得螺距 p = 376.875 nm；λc = ⟨n⟩p，Δλ = Δn·p，HTP = 1/(p c)。", "is_correct": true, "absolute_error": "2.759615E-7" }, { "label": "D", "rule": "extraordinary_index", "value": "659.5", "reason": "用 ne 代替平均折射率。", "is_correct": false, "absolute_error": "56.4999997240385" } ], "excluded_candidates": [ { "rule": "half_pitch", "value": "301.5", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "double_pitch", "value": "1206.0", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "pitch_nm": 376.8750001724759, "handedness": "right", "measured_reflection_nm": 603.0, "limits": "理想均匀扭曲的胆甾螺旋（论文关系式所用的同一理想化）；模型值与实测反射相差约 1–2%。" }, "scales": { "input_nm": 1500.0, "reasoning_nm": 376.8750001724759, "reasoning_definition": "螺距 p" }, "source": "Dinc et al., Org. Chem. Front. (2024), doi:10.1039/d4qo01672f ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC11492181/", "license": "CC BY 3.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/cholesteric/clc-RRCD-coating.txt": "bb40f02fa48f1cb25f1a183632d10213ef30d9b6d8da9c96754b03105b5f41df" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CH-DES-550", "family": "cholesteric_design", "family_version": "0.1.0", "ability": "design", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "E44-R5011-2.20wt (clc-E44-R5011-2.20wt.txt)", "rule": "half_pitch", "reason": "用 p/2 计算时它的反射（352.9 nm）最接近目标。", "is_correct": false }, { "label": "B", "value": "E44-R5011-2.90wt (clc-E44-R5011-2.90wt.txt)", "rule": "correct", "reason": "反射中心 535.5 nm，最接近目标。", "is_correct": true }, { "label": "C", "value": "E44-R5011-2.62wt (clc-E44-R5011-2.62wt.txt)", "rule": "farther_from_target", "reason": "反射 592.7 nm。", "is_correct": false }, { "label": "D", "value": "E44-R5011-3.40wt (clc-E44-R5011-3.40wt.txt)", "rule": "farther_from_target", "reason": "反射 456.7 nm。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "candidates": [ { "label": "E44-R5011-2.20wt", "pitch_nm": 422.83299812467885, "reflection_nm": 705.8774070693389, "hand": 1 }, { "label": "E44-R5011-2.62wt", "pitch_nm": 355.05056060070694, "reflection_nm": 592.7214058668202, "hand": 1 }, { "label": "E44-R5011-2.90wt", "pitch_nm": 320.76980420172924, "reflection_nm": 535.4931111343668, "hand": 1 }, { "label": "E44-R5011-3.40wt", "pitch_nm": 273.5977853536342, "reflection_nm": 456.74414286935695, "hand": 1 } ], "goal": "closest", "target_nm": 550, "design_note": "设计选择：按目标颜色、手性或掺杂量选择膜（推断的逆问题）。", "limits": "理想均匀扭曲的胆甾螺旋；非实测浓度的候选为按论文 HTP 计算的模型。" }, "scales": { "input_nm": 1500.0, "reasoning_nm": 422.83299812467885, "reasoning_definition": "候选中最大的螺距" }, "source": "Shaban et al., Materials 17, 5080 (2024), doi:10.3390/ma17205080 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC11509098/", "license": "CC BY 4.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/cholesteric/clc-E44-R5011-2.20wt.txt": "d3620a53d5c56f57c5f304ba8a1806eaf4ad65aa675dbf5f462069bab56cc28f", "assets/families/cholesteric/clc-E44-R5011-2.62wt.txt": "5d7269657e224ff3259e70e2ac2c452ba46fdc33ff7b83c457f68b9f98bda2aa", "assets/families/cholesteric/clc-E44-R5011-2.90wt.txt": "c4e1d374156f93408825a34849d5d795f224b6f8f7da66cbc2557d23337e228b", "assets/families/cholesteric/clc-E44-R5011-3.40wt.txt": "89b20d1431cfbc25a611ccb5294bb76852583d8ee3ab769da6fde9527765dd31" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CH-DES-LEFT600", "family": "cholesteric_design", "family_version": "0.1.0", "ability": "design", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "E44-R5011-2.62wt (clc-E44-R5011-2.62wt.txt)", "rule": "right_handed", "reason": "反射 592.7 nm，且为右手螺旋。", "is_correct": false }, { "label": "B", "value": "RRCD-coating (clc-RRCD-coating.txt)", "rule": "right_handed_closer", "reason": "反射 603.0 nm 也接近目标，但螺旋是右手的。", "is_correct": false }, { "label": "C", "value": "E44-S5011-2.57wt (clc-E44-S5011-2.57wt.txt)", "rule": "correct", "reason": "左手螺旋，反射 604.3 nm，在左手候选中最接近目标。", "is_correct": true }, { "label": "D", "value": "LRCD-coating (clc-LRCD-coating.txt)", "rule": "farther_from_target", "reason": "反射 670.0 nm。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "candidates": [ { "label": "E44-R5011-2.62wt", "pitch_nm": 355.05056060070694, "reflection_nm": 592.7214058668202, "hand": 1 }, { "label": "E44-S5011-2.57wt", "pitch_nm": 361.9581675242685, "reflection_nm": 604.2529648650138, "hand": -1 }, { "label": "LRCD-coating", "pitch_nm": 418.7499898974766, "reflection_nm": 669.9999838359627, "hand": -1 }, { "label": "RRCD-coating", "pitch_nm": 376.8750001724759, "reflection_nm": 603.0000002759615, "hand": 1 } ], "goal": "left_closest", "target_nm": 600, "design_note": "设计选择：按目标颜色、手性或掺杂量选择膜（推断的逆问题）。", "limits": "理想均匀扭曲的胆甾螺旋；非实测浓度的候选为按论文 HTP 计算的模型。" }, "scales": { "input_nm": 1500.0, "reasoning_nm": 418.7499898974766, "reasoning_definition": "候选中最大的螺距" }, "source": "Dinc et al., Org. Chem. Front. (2024), doi:10.1039/d4qo01672f ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC11492181/ ; Shaban et al., Materials 17, 5080 (2024), doi:10.3390/ma17205080 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC11509098/", "license": "CC BY 3.0；只使用数值 ; CC BY 4.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/cholesteric/clc-E44-R5011-2.62wt.txt": "5d7269657e224ff3259e70e2ac2c452ba46fdc33ff7b83c457f68b9f98bda2aa", "assets/families/cholesteric/clc-E44-S5011-2.57wt.txt": "df456ec1e502bb54a5af9a8074a2a74c84485a37e0abe2e913b01668b6212381", "assets/families/cholesteric/clc-LRCD-coating.txt": "08fc61787d7a5617877b391e7cd5ddeca774c238be88235f4283fef129655e66", "assets/families/cholesteric/clc-RRCD-coating.txt": "bb40f02fa48f1cb25f1a183632d10213ef30d9b6d8da9c96754b03105b5f41df" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-CH-DES-BELOW620", "family": "cholesteric_design", "family_version": "0.1.0", "ability": "design", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "E44-R5011-3.00wt (clc-E44-R5011-3.00wt.txt)", "rule": "meets_but_more_dopant", "reason": "反射 517.6 nm 满足，但掺杂剂更多。", "is_correct": false }, { "label": "B", "value": "E44-R5011-2.20wt (clc-E44-R5011-2.20wt.txt)", "rule": "reflects_too_red", "reason": "反射 705.9 nm，超过 620 nm；只看螺距 p（422.8 nm）会误判为满足。", "is_correct": false }, { "label": "C", "value": "E44-R5011-2.40wt (clc-E44-R5011-2.40wt.txt)", "rule": "reflects_too_red", "reason": "反射 647.1 nm，超过 620 nm；只看螺距 p（387.6 nm）会误判为满足。", "is_correct": false }, { "label": "D", "value": "E44-R5011-2.62wt (clc-E44-R5011-2.62wt.txt)", "rule": "correct", "reason": "满足上限的候选中掺杂剂最少（反射 592.7 nm）。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "candidates": [ { "label": "E44-R5011-2.20wt", "pitch_nm": 422.83299812467885, "reflection_nm": 705.8774070693389, "hand": 1 }, { "label": "E44-R5011-2.40wt", "pitch_nm": 387.59691606615286, "reflection_nm": 647.0542916808356, "hand": 1 }, { "label": "E44-R5011-2.62wt", "pitch_nm": 355.05056060070694, "reflection_nm": 592.7214058668202, "hand": 1 }, { "label": "E44-R5011-3.00wt", "pitch_nm": 310.0775117745654, "reflection_nm": 517.6433981564594, "hand": 1 } ], "goal": "min_conc", "target_nm": 620, "design_note": "设计选择：按目标颜色、手性或掺杂量选择膜（推断的逆问题）。", "limits": "理想均匀扭曲的胆甾螺旋；非实测浓度的候选为按论文 HTP 计算的模型。" }, "scales": { "input_nm": 1500.0, "reasoning_nm": 422.83299812467885, "reasoning_definition": "候选中最大的螺距" }, "source": "Shaban et al., Materials 17, 5080 (2024), doi:10.3390/ma17205080 ; open copy https://pmc.ncbi.nlm.nih.gov/articles/PMC11509098/", "license": "CC BY 4.0；只使用数值", "legacy_qa": null, "input_hashes": { "assets/families/cholesteric/clc-E44-R5011-2.20wt.txt": "d3620a53d5c56f57c5f304ba8a1806eaf4ad65aa675dbf5f462069bab56cc28f", "assets/families/cholesteric/clc-E44-R5011-2.40wt.txt": "3218b78eb5ac3ce68c71067a9bdcc08900541f7bd54c2481e0bfb93890c1e2c3", "assets/families/cholesteric/clc-E44-R5011-2.62wt.txt": "5d7269657e224ff3259e70e2ac2c452ba46fdc33ff7b83c457f68b9f98bda2aa", "assets/families/cholesteric/clc-E44-R5011-3.00wt.txt": "c7c717bdee6de99f1764a8e872a632f88084e4be7ef85552e4bd178e18e0f667" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-COORD-RUTILE", "family": "coordination_shell", "family_version": "0.3.0", "ability": "perception", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "2 at 2.959 Å", "rule": "same_species_shell", "reason": "数成与中心同种元素的最近壳层。", "is_correct": false }, { "label": "B", "value": "2 at 1.982 Å", "rule": "second_shell", "reason": "报告了第二壳层（更远的一组）而非最近壳层。", "is_correct": false }, { "label": "C", "value": "6 at 1.947 Å", "rule": "whole_coordination_polyhedron", "reason": "把整个配位多面体（6 个，含 1.947–1.982 Å 的较长键）都算作最短距离的一组。", "is_correct": false }, { "label": "D", "value": "4 at 1.947 Å", "rule": "correct", "reason": "含周期映像的最近壳层：4 个，距离 1.9472 Å。", "is_correct": true } ], "excluded_candidates": [ { "rule": "no_periodic_images", "value": "0 at 1.947 Å", "reason": "无效或与其他选项重复" }, { "rule": "merged_first_two_shells", "value": "6 at 1.947 Å", "reason": "无效或与其他选项重复" }, { "rule": "mixed_shells", "value": "2 at 1.947 Å", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "centre_row": 5, "shells": [ { "distance_A": 1.947203, "count": 4 }, { "distance_A": 1.981772, "count": 2 }, { "distance_A": 3.485757, "count": 4 } ], "in_cell_count": 0, "shell_tolerance_A": 0.001, "cell": { "a": 4.593, "b": 4.593, "c": 2.959, "alpha": 90.0, "beta": 90.0, "gamma": 90.0 }, "limits": "理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。" }, "scales": { "input_nm": 0.4593, "reasoning_nm": 0.389440589448043, "reasoning_definition": "中心原子与最近壳层全部原子的最大间距" }, "source": "https://www.crystallography.net/cod/9004141.html", "license": "COD（公共领域 / CC0）；原始文献：Meagher & Lager, Can. 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"checks": { "points": 6386, "component": null, "value_nm": 5.969373616761955, "dmax_nm": 19.138079224676652, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 19.138079224676652, "reasoning_nm": 19.138079224676652, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/1RYP", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1RYP-residue-points.xyz": "7beb46ad18bf70143bcb92f8b2518820bff8e0392abbfbb3145ebb4f3281d37b" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-EXT-1STM", "family": "assembly_extent", "family_version": "0.3.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "17.07", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "max_radius", "value": "8.54", "reason": 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"rule": "largest_axis_span", "value": "19.34", "reason": "too close to the correct value" }, { "rule": "bounding_box_diagonal", "value": "33.13", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "mean_radius", "value": "7.79", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "two_rg", "value": "15.69", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "20.26", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "7.53", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "points": 11040, "component": null, "value_nm": 19.437747771025325, "dmax_nm": 19.437747771025325, "limits": 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"rg_from_dmax_solid_sphere", "value": "7.53", "reason": "按实心球关系由最大尺寸估算回转半径 Rg = √(3/5)·Dmax/2（空心外壳会低估）。", "is_correct": false, "absolute_error": "0.315402978307311" }, { "label": "C", "rule": "correct", "value": "7.85", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.004597021692689" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "33.13", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "25.284597021692689" } ], "excluded_candidates": [ { "rule": "mean_radius", "value": "7.79", "reason": "too close to the correct value" }, { "rule": "radius_of_gyration", "value": "7.85", "reason": "too close to the correct value" }, { "rule": "centroid_diameter", "value": "19.44", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "19.34", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "9.72", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "10.13", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "20.26", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_distance", "value": "19.44", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 11040, "component": null, "value_nm": 7.845402978307311, "dmax_nm": 19.437747771025325, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 19.437747771025325, "reasoning_nm": 19.437747771025325, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/2BUK", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { 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"rule": "correct", "value": "0.765", "reason": "等权 Rg = 5.9694 nm，qRg = 0.895 ≤ 1.3，I/I0 = exp(−q²Rg²/3)。", "is_correct": true, "absolute_error": "0.0004811716572687" } ], "excluded_candidates": [ { "rule": "linear_in_q", "value": "0.742", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "amplitude_not_intensity", "value": "0.875", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_unit_conversion", "value": "0.997", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_spread_as_rg", "value": "0.861", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "rg_nm": 5.969373616761955, "q_per_nm": 0.15, "q_rg": 0.8954060425142932, "dmax_nm": 19.138079224676652, "atoms": 6386, "limits": "等权点散射体模型；非实测 SAXS，不含溶剂层与原子形状因子。" }, "scales": { "input_nm": 19.138079224676652, "reasoning_nm": 19.138079224676652, "reasoning_definition": "整个分子：最大原子间距" }, "source": "https://www.rcsb.org/structure/1RYP", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1RYP-residue-points.xyz": "7beb46ad18bf70143bcb92f8b2518820bff8e0392abbfbb3145ebb4f3281d37b" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-GUIN-1STM", "family": "guinier_intensity", "family_version": "0.2.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "0.791", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "missing_one_third", "value": "0.494", "reason": "指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.2965362469774402" }, { "label": "B", "rule": "correct", "value": "0.791", "reason": "等权 Rg = 6.9977 nm，qRg = 0.840 ≤ 1.3，I/I0 = exp(−q²Rg²/3)。", "is_correct": true, "absolute_error": "0.0004637530225598" }, { "label": "C", "rule": "amplitude_not_intensity", "value": "0.889", "reason": "报告了散射振幅比（强度的平方根）而非强度比。", "is_correct": false, "absolute_error": "0.0984637530225598" }, { "label": "D", "rule": "single_axis_spread_as_rg", "value": "0.925", "reason": "把单一坐标轴方向的均方根离散度当作回转半径（偏小），强度因而偏大。", "is_correct": false, "absolute_error": "0.1344637530225598" } ], "excluded_candidates": [ { "rule": "half_dmax_as_rg", "value": "0.705", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "first_order_expansion", "value": "0.765", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "linear_in_q", "value": "0.756", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_unit_conversion", "value": "0.998", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "rg_nm": 6.997674764921086, "q_per_nm": 0.12, "q_rg": 0.8397209717905303, "dmax_nm": 17.06828675643809, "atoms": 8460, "limits": "等权点散射体模型；非实测 SAXS，不含溶剂层与原子形状因子。" }, "scales": { "input_nm": 17.06828675643809, "reasoning_nm": 17.06828675643809, "reasoning_definition": "整个分子：最大原子间距" }, "source": "https://www.rcsb.org/structure/1STM", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1STM-capsid-CA.xyz": "d0ca3d1327090ca0225199ba8f0aa62273c2e57ccc1339d5969056f9e47402f2" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DEB-1RYP", "family": "debye_intensity", "family_version": "0.3.0", "ability": "inference", "correct_label": "D", "numeric_answer": { "value": "0.330", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "guinier_missing_one_third", "value": "0.040", "reason": "用 Guinier 近似且指数中漏掉 1/3（e^{−q²Rg²}）。", "is_correct": false, "absolute_error": "0.29039230762624205" }, { "label": "B", "rule": "guinier_half_dmax_as_rg", "value": "0.064", "reason": "用 Guinier 近似并把最大尺寸的一半当作回转半径。", "is_correct": false, "absolute_error": "0.26639230762624205" }, { "label": "C", "rule": "intensity_squared", "value": "0.109", "reason": "把算出的强度当成振幅又平方了一次（与“振幅当强度”方向相反的混淆）。", "is_correct": false, "absolute_error": "0.22139230762624205" }, { "label": "D", "rule": "correct", "value": "0.330", "reason": "Debye 公式对全部点对取向平均：I/I0 = [N + 2Σ sin(qr)/(qr)]/N²，N = 6386；qRg = 1.79。", "is_correct": true, "absolute_error": "0.00039230762624205" } ], "excluded_candidates": [ { "rule": "guinier_outside_range", "value": "0.343", "reason": "too close to the correct value" }, { "rule": "uniform_sphere_same_rg", "value": "0.311", "reason": "too close to the correct value" }, { "rule": "without_self_terms", "value": "0.330", "reason": "too close to the correct value" }, { "rule": "single_orientation_x", "value": "0.464", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "amplitude_not_intensity", "value": "0.575", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "s_convention", "value": "0.001", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_divided_by_ten", "value": "0.989", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg", "value": "0.510", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_single_axis_spread", "value": "0.549", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "points": 6386, "q_per_nm": 0.3, "rg_nm": 5.969373616761955, "q_rg": 1.7908120850285865, "dmax_nm": 19.138079224676652, "probe_length_nm": 20.943951023931955, "limits": "等权点散射体（约简表示）；非实测 SAXS，不含溶剂层、形状因子与构象涨落。" }, "scales": { "input_nm": 19.138079224676652, "reasoning_nm": 19.138079224676652, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/1RYP", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1RYP-residue-points.xyz": "7beb46ad18bf70143bcb92f8b2518820bff8e0392abbfbb3145ebb4f3281d37b" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DEB-2BUK", "family": "debye_intensity", "family_version": "0.3.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "0.227", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "0.227", "reason": "Debye 公式对全部点对取向平均：I/I0 = [N + 2Σ sin(qr)/(qr)]/N²，N = 11040；qRg = 1.96。", "is_correct": true, "absolute_error": "0.0000694736972097" }, { "label": "B", "rule": "guinier_outside_range", "value": "0.277", "reason": "在 qRg = 1.96 > 1.3 处仍用 Guinier 近似。", "is_correct": false, "absolute_error": "0.0499305263027903" }, { "label": "C", "rule": "sphere_radius_equals_rg", "value": "0.442", "reason": "把回转半径直接当作均匀球的半径（应为 √(5/3)·Rg），强度偏大。", "is_correct": false, "absolute_error": "0.2149305263027903" }, { "label": "D", "rule": "amplitude_not_intensity", "value": "0.477", "reason": "报告了平方根（振幅比）而非强度比。", "is_correct": false, "absolute_error": "0.2499305263027903" } ], "excluded_candidates": [ { "rule": "uniform_sphere_same_rg", "value": "0.240", "reason": "too close to the correct value" }, { "rule": "single_orientation_x", "value": "0.227", "reason": "too close to the correct value" }, { "rule": "without_self_terms", "value": "0.227", "reason": "too close to the correct value" }, { "rule": "s_convention", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_divided_by_ten", "value": "0.987", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_missing_one_third", "value": "0.021", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_as_rg", "value": "0.140", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "intensity_squared", "value": "0.052", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_single_axis_spread", "value": "0.652", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 11040, "q_per_nm": 0.25, "rg_nm": 7.845402978307311, "q_rg": 1.9613507445768277, "dmax_nm": 19.437747771025325, "probe_length_nm": 25.132741228718345, "limits": "等权点散射体（约简表示）；非实测 SAXS，不含溶剂层、形状因子与构象涨落。" }, "scales": { "input_nm": 19.437747771025325, "reasoning_nm": 19.437747771025325, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/2BUK", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/2BUK-capsid-CA.xyz": "4ddb1d08c9ba1ac319f3e7f38ad59459ff6a6c8c80e2f3bac70db72fd8558147" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-1RYP", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "D", "numeric_answer": { "value": "0.239", "unit": "nm^-1", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "reported_as_s", "value": "0.038", "reason": "求对了交点，却以 s = 2 sinθ/λ（= q/2π）报告。", "is_correct": false, "absolute_error": "0.2008353073701644" }, { "label": "B", "rule": "guinier_missing_one_third_root", "value": "0.139", "reason": "用 Guinier 近似求 q，且指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.0998353073701644" }, { "label": "C", "rule": "dmax_sphere_root", "value": "0.190", "reason": "把颗粒当作直径等于最大尺寸的实心球。", "is_correct": false, "absolute_error": "0.0488353073701644" }, { "label": "D", "rule": "correct", "value": "0.239", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.50 的 q。", "is_correct": true, "absolute_error": "0.0001646926298356" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.242", "reason": "too close to the correct value" }, { "rule": "uniform_sphere_root", "value": "0.235", "reason": "too close to the correct value" }, { "rule": "single_orientation_root", "value": "0.286", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "target_as_amplitude", "value": "0.334", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.024", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_root", "value": "0.151", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg_root", "value": "0.304", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_single_axis_root", "value": "0.323", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "points": 6386, "target": 0.5, "q_star": 0.2388353073701644, "q_rg": 1.4256971825666915, "rg_nm": 5.969373616761955, "dmax_nm": 19.138079224676652, "design_note": "设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。", "limits": "等权点散射体（约简表示）；非实测 SAXS。" }, "scales": { "input_nm": 19.138079224676652, "reasoning_nm": 19.138079224676652, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/1RYP", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1RYP-residue-points.xyz": "7beb46ad18bf70143bcb92f8b2518820bff8e0392abbfbb3145ebb4f3281d37b" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-T-1STM", "family": "capsid_architecture", "family_version": "0.3.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "1", "unit": "", "decimals": 0, "tolerance": "0.4" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "1", "reason": "N = 60 个 CP，T = N/60 = 1；五邻体 12 个，六邻体 10(T−1)。", "is_correct": true, "absolute_error": "0" }, { "label": "B", "rule": "neighbouring_allowed_T_3", "value": "3", "reason": "相邻的允许三角剖分数 T=3；与 N/60 不符。", "is_correct": false, "absolute_error": "2" }, { "label": "C", "rule": "neighbouring_allowed_T_4", "value": "4", "reason": "相邻的允许三角剖分数 T=4；与 N/60 不符。", "is_correct": false, "absolute_error": "3" }, { "label": "D", "rule": "neighbouring_allowed_T_9", "value": "9", "reason": "相邻的允许三角剖分数 T=9；与 N/60 不符。", "is_correct": false, "absolute_error": "8" } ], "excluded_candidates": [ { "rule": "neighbouring_allowed_T_7", "value": "7", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "copies": 60, "T": 1, "component": "CP", "relation": "Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。" }, "scales": { "input_nm": 13.570947891728125, "reasoning_nm": 13.570947891728125, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/1STM", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1STM-subunit-centroids.txt": "89947ac8b8b8d394cc50c35c05f51340fac5ab7a2ae950a7c2105b494c5a4f7e" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-CAPS-2BUK", "family": "capsid_architecture", "family_version": "0.3.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "12", "unit": "", "decimals": 0, "tolerance": "0.4" }, "option_audit": [ { "label": "A", "rule": "hexons_only", "value": "0", "reason": "只数了六邻体，漏掉 12 个五邻体。", "is_correct": false, "absolute_error": "12" }, { "label": "B", "rule": "all_hexamers", "value": "10", "reason": "把所有亚基都当作六聚体。", "is_correct": false, "absolute_error": "2" }, { "label": "C", "rule": "correct", "value": "12", "reason": "N = 60 个 CP，T = N/60 = 1；五邻体 12 个，六邻体 10(T−1)。", "is_correct": true, "absolute_error": "0" }, { "label": "D", "rule": "copies_as_capsomers", "value": "60", "reason": "把亚基数当作壳粒数。", "is_correct": false, "absolute_error": "48" } ], "excluded_candidates": [ { "rule": "all_pentamers", "value": "12", "reason": "too close to the correct value" }, { "rule": "pentons_only", "value": "12", "reason": "too close to the correct value" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "copies": 60, "T": 1, "component": "CP", "relation": "Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。" }, "scales": { "input_nm": 15.227015077814823, "reasoning_nm": 15.227015077814823, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/2BUK", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/2BUK-subunit-centroids.txt": "7c0ab7cb179d1c4c115bbf2f82232cef7a17c8797be5844165bb3d16d06162db" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-EXT-1CWP", "family": "assembly_extent", "family_version": "0.3.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "24.21", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "mean_radius", "value": "11.88", "reason": "用中心距的算术平均。", "is_correct": false, "absolute_error": "12.334936052981848" }, { "label": "B", "rule": "correct", "value": "24.21", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.004936052981848" }, { "label": "C", "rule": "sphere_diameter_from_rg", "value": "30.67", "reason": "按实心球关系由回转半径推直径 D = 2√(5/3)·Rg（空心外壳会高估）。", "is_correct": false, "absolute_error": "6.455063947018152" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "41.53", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "17.315063947018152" } ], "excluded_candidates": [ { "rule": "centroid_diameter", "value": "24.26", "reason": "too close to the correct value" }, { "rule": "largest_axis_span", "value": "24.14", "reason": "too close to the correct value" }, { "rule": "max_radius", "value": "12.13", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "15.33", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "two_rg", "value": "23.75", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_rms", "value": "6.86", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "9.38", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 180, "component": "CP", "value_nm": 24.214936052981848, "dmax_nm": 24.214936052981848, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 24.214936052981848, "reasoning_nm": 24.214936052981848, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/1CWP", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1CWP-chain-centroids.txt": "9847129d6f2614c250054d8ff7994d2d728662827b1ae836552ffc37e777b965" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-RG-1CWP", "family": "assembly_rg", "family_version": "0.3.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "11.88", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "single_axis_rms", "value": "6.86", "reason": "只算了一个坐标轴方向的均方根离散度，而不是三维距离。", "is_correct": false, "absolute_error": "5.017271524768261" }, { "label": "B", "rule": "rg_from_dmax_solid_sphere", "value": "9.38", "reason": "按实心球关系由最大尺寸估算回转半径 Rg = √(3/5)·Dmax/2（空心外壳会低估）。", "is_correct": false, "absolute_error": "2.497271524768261" }, { "label": "C", "rule": "correct", "value": "11.88", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.002728475231739" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "41.53", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "29.652728475231739" } ], "excluded_candidates": [ { "rule": "mean_radius", "value": "11.88", "reason": "too close to the correct value" }, { "rule": "max_radius", "value": "12.13", "reason": "too close to the correct value" }, { "rule": "radius_of_gyration", "value": "11.88", "reason": "too close to the correct value" }, { "rule": "centroid_diameter", "value": "24.26", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "24.14", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "15.33", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "30.67", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_distance", "value": "24.21", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 180, "component": "CP", "value_nm": 11.877271524768261, "dmax_nm": 24.214936052981848, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 24.214936052981848, "reasoning_nm": 24.214936052981848, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/1CWP", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1CWP-chain-centroids.txt": "9847129d6f2614c250054d8ff7994d2d728662827b1ae836552ffc37e777b965" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-EXT-1SVA", "family": "assembly_extent", "family_version": "0.3.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "42.92", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "mean_radius", "value": "21.32", "reason": "用中心距的算术平均。", "is_correct": false, "absolute_error": "21.597816189200494" }, { "label": "B", "rule": "correct", "value": "42.92", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.002183810799506" }, { "label": "C", "rule": "sphere_diameter_from_rg", "value": "55.04", "reason": "按实心球关系由回转半径推直径 D = 2√(5/3)·Rg（空心外壳会高估）。", "is_correct": false, "absolute_error": "12.122183810799506" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "73.53", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "30.612183810799506" } ], "excluded_candidates": [ { "rule": "centroid_diameter", "value": "42.95", "reason": "too close to the correct value" }, { "rule": "two_rg", "value": "42.64", "reason": "too close to the correct value" }, { "rule": "largest_axis_span", "value": "42.45", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "21.47", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "27.52", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_rms", "value": "12.31", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "16.62", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 360, "component": "VP1", "value_nm": 42.917816189200494, "dmax_nm": 42.917816189200494, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 42.917816189200494, "reasoning_nm": 42.917816189200494, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/1SVA", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1SVA-chain-centroids.txt": "a3a237f1d11e12d1e1a6018201c9d2051183b3ab2bf9dadefaf4817d6150dbbd" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-RG-1SVA", "family": "assembly_rg", "family_version": "0.3.0", "ability": "perception", "correct_label": "A", "numeric_answer": { "value": "21.32", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "21.32", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.00219589843582" }, { "label": "B", "rule": "sphere_radius_from_rg", "value": "27.52", "reason": "按实心球关系 R = √(5/3)·Rg 换成半径。", "is_correct": false, "absolute_error": "6.20219589843582" }, { "label": "C", "rule": "sphere_diameter_from_rg", "value": "55.04", "reason": "按实心球关系由回转半径推直径 D = 2√(5/3)·Rg（空心外壳会高估）。", "is_correct": false, "absolute_error": "33.72219589843582" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "73.53", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "52.21219589843582" } ], "excluded_candidates": [ { "rule": "mean_radius", "value": "21.32", "reason": "too close to the correct value" }, { "rule": "max_radius", "value": "21.47", "reason": "too close to the correct value" }, { "rule": "radius_of_gyration", "value": "21.32", "reason": "too close to the correct value" }, { "rule": "centroid_diameter", "value": "42.95", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "42.45", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_axis_rms", "value": "12.31", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "16.62", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_distance", "value": "42.92", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 360, "component": "VP1", "value_nm": 21.31780410156418, "dmax_nm": 42.917816189200494, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 42.917816189200494, "reasoning_nm": 42.917816189200494, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/1SVA", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1SVA-chain-centroids.txt": "a3a237f1d11e12d1e1a6018201c9d2051183b3ab2bf9dadefaf4817d6150dbbd" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-EXT-2FT1", "family": "assembly_extent", "family_version": "0.3.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "59.88", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "single_axis_rms", "value": "16.21", "reason": "只算了一个坐标轴方向的均方根离散度，而不是三维距离。", "is_correct": false, "absolute_error": "43.671699413844295" }, { "label": "B", "rule": "rg_from_dmax_solid_sphere", "value": "23.19", "reason": "按实心球关系由最大尺寸估算回转半径 Rg = √(3/5)·Dmax/2（空心外壳会低估）。", "is_correct": false, "absolute_error": "36.691699413844295" }, { "label": "C", "rule": "correct", "value": "59.88", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.001699413844295" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "98.36", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "38.478300586155705" } ], "excluded_candidates": [ { "rule": "centroid_diameter", "value": "59.88", "reason": "too close to the correct value" }, { "rule": "largest_axis_span", "value": "57.06", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "mean_radius", "value": "28.06", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "29.94", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "36.24", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "two_rg", "value": "56.14", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "72.47", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 420, "component": "gp5", "value_nm": 59.881699413844295, "dmax_nm": 59.881699413844295, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 59.881699413844295, "reasoning_nm": 59.881699413844295, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/2FT1", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/2FT1-chain-centroids.txt": "180ae98cc1a45cbe92a6664e6ab007d17a24982bc3f36e1876c89bebf60206be" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-RG-2FT1", "family": "assembly_rg", "family_version": "0.3.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "28.07", "unit": "nm", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "single_axis_rms", "value": "16.21", "reason": "只算了一个坐标轴方向的均方根离散度，而不是三维距离。", "is_correct": false, "absolute_error": "11.858286991553844" }, { "label": "B", "rule": "correct", "value": "28.07", "reason": "按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。", "is_correct": true, "absolute_error": "0.001713008446156" }, { "label": "C", "rule": "centroid_diameter", "value": "59.88", "reason": "用两倍最大中心距代替最大点对间距。", "is_correct": false, "absolute_error": "31.811713008446156" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "98.36", "reason": "用坐标轴对齐包围盒对角线代替实际最大间距。", "is_correct": false, "absolute_error": "70.291713008446156" } ], "excluded_candidates": [ { "rule": "mean_radius", "value": "28.06", "reason": "too close to the correct value" }, { "rule": "radius_of_gyration", "value": "28.07", "reason": "too close to the correct value" }, { "rule": "largest_axis_span", "value": "57.06", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_radius", "value": "29.94", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_from_rg", "value": "36.24", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_diameter_from_rg", "value": "72.47", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rg_from_dmax_solid_sphere", "value": "23.19", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "max_distance", "value": "59.88", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 420, "component": "gp5", "value_nm": 28.068286991553844, "dmax_nm": 59.881699413844295, "limits": "约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。" }, "scales": { "input_nm": 59.881699413844295, "reasoning_nm": 59.881699413844295, "reasoning_definition": "所选点集的最大间距（整个颗粒）" }, "source": "https://www.rcsb.org/structure/2FT1", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/2FT1-chain-centroids.txt": "180ae98cc1a45cbe92a6664e6ab007d17a24982bc3f36e1876c89bebf60206be" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DEB-1CWP", "family": "debye_intensity", "family_version": "0.3.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "0.248", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "guinier_missing_one_third", "value": "0.027", "reason": "用 Guinier 近似且指数中漏掉 1/3（e^{−q²Rg²}）。", "is_correct": false, "absolute_error": "0.22097374888662876" }, { "label": "B", "rule": "correct", "value": "0.248", "reason": "Debye 公式对全部点对取向平均：I/I0 = [N + 2Σ sin(qr)/(qr)]/N²，N = 180；qRg = 1.90。", "is_correct": true, "absolute_error": "0.00002625111337124" }, { "label": "C", "rule": "guinier_outside_range", "value": "0.300", "reason": "在 qRg = 1.90 > 1.3 处仍用 Guinier 近似。", "is_correct": false, "absolute_error": "0.05202625111337124" }, { "label": "D", "rule": "guinier_single_axis_spread", "value": "0.669", "reason": "用 Guinier 近似，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.42102625111337124" } ], "excluded_candidates": [ { "rule": "uniform_sphere_same_rg", "value": "0.264", "reason": "too close to the correct value" }, { "rule": "single_orientation_x", "value": "0.248", "reason": "too close to the correct value" }, { "rule": "without_self_terms", "value": "0.244", "reason": "too close to the correct value" }, { "rule": "amplitude_not_intensity", "value": "0.498", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "s_convention", "value": "0.002", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_divided_by_ten", "value": "0.988", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_as_rg", "value": "0.286", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "intensity_squared", "value": "0.061", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg", "value": "0.466", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 180, "q_per_nm": 0.16, "rg_nm": 11.877271524768261, "q_rg": 1.9003634439629218, "dmax_nm": 24.214936052981848, "probe_length_nm": 39.269908169872416, "limits": "等权点散射体（约简表示）；非实测 SAXS，不含溶剂层、形状因子与构象涨落。" }, "scales": { "input_nm": 24.214936052981848, "reasoning_nm": 24.214936052981848, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/1CWP", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1CWP-chain-centroids.txt": "9847129d6f2614c250054d8ff7994d2d728662827b1ae836552ffc37e777b965" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-1CWP", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "A", "numeric_answer": { "value": "0.117", "unit": "nm^-1", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "0.117", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.50 的 q。", "is_correct": true, "absolute_error": "0.00016672066202385" }, { "label": "B", "rule": "dmax_sphere_root", "value": "0.150", "reason": "把颗粒当作直径等于最大尺寸的实心球。", "is_correct": false, "absolute_error": "0.03283327933797615" }, { "label": "C", "rule": "target_as_amplitude", "value": "0.160", "reason": "把目标值当作振幅比（强度的平方根）求交点。", "is_correct": false, "absolute_error": "0.04283327933797615" }, { "label": "D", "rule": "guinier_single_axis_root", "value": "0.210", "reason": "用 Guinier 反解，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.09283327933797615" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.121", "reason": "too close to the correct value" }, { "rule": "uniform_sphere_root", "value": "0.118", "reason": "too close to the correct value" }, { "rule": "single_orientation_root", "value": "0.117", "reason": "too close to the correct value" }, { "rule": "guinier_half_dmax_root", "value": "0.119", "reason": "too close to the correct value" }, { "rule": "reported_as_s", "value": "0.019", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.012", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_missing_one_third_root", "value": "0.070", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg_root", "value": "0.153", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 180, "target": 0.5, "q_star": 0.11716672066202385, "q_rg": 1.391620954969533, "rg_nm": 11.877271524768261, "dmax_nm": 24.214936052981848, "design_note": "设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。", "limits": "等权点散射体（约简表示）；非实测 SAXS。" }, "scales": { "input_nm": 24.214936052981848, "reasoning_nm": 24.214936052981848, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/1CWP", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1CWP-chain-centroids.txt": "9847129d6f2614c250054d8ff7994d2d728662827b1ae836552ffc37e777b965" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DEB-1SVA", "family": "debye_intensity", "family_version": "0.3.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "0.240", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "guinier_missing_one_third", "value": "0.025", "reason": "用 Guinier 近似且指数中漏掉 1/3（e^{−q²Rg²}）。", "is_correct": false, "absolute_error": "0.21510999016303367" }, { "label": "B", "rule": "intensity_squared", "value": "0.058", "reason": "把算出的强度当成振幅又平方了一次（与“振幅当强度”方向相反的混淆）。", "is_correct": false, "absolute_error": "0.18210999016303367" }, { "label": "C", "rule": "correct", "value": "0.240", "reason": "Debye 公式对全部点对取向平均：I/I0 = [N + 2Σ sin(qr)/(qr)]/N²，N = 360；qRg = 1.92。", "is_correct": true, "absolute_error": "0.00010999016303367" }, { "label": "D", "rule": "guinier_outside_range", "value": "0.293", "reason": "在 qRg = 1.92 > 1.3 处仍用 Guinier 近似。", "is_correct": false, "absolute_error": "0.05289000983696633" } ], "excluded_candidates": [ { "rule": "uniform_sphere_same_rg", "value": "0.257", "reason": "too close to the correct value" }, { "rule": "single_orientation_x", "value": "0.240", "reason": "too close to the correct value" }, { "rule": "without_self_terms", "value": "0.238", "reason": "too close to the correct value" }, { "rule": "amplitude_not_intensity", "value": "0.490", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "s_convention", "value": "0.002", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_divided_by_ten", "value": "0.988", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_half_dmax_as_rg", "value": "0.288", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg", "value": "0.458", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_single_axis_spread", "value": "0.664", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 360, "q_per_nm": 0.09, "rg_nm": 21.31780410156418, "q_rg": 1.9186023691407763, "dmax_nm": 42.917816189200494, "probe_length_nm": 69.81317007977319, "limits": "等权点散射体（约简表示）；非实测 SAXS，不含溶剂层、形状因子与构象涨落。" }, "scales": { "input_nm": 42.917816189200494, "reasoning_nm": 42.917816189200494, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/1SVA", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1SVA-chain-centroids.txt": "a3a237f1d11e12d1e1a6018201c9d2051183b3ab2bf9dadefaf4817d6150dbbd" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-1SVA", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "B", "numeric_answer": { "value": "0.0653", "unit": "nm^-1", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "guinier_missing_one_third_root", "value": "0.0391", "reason": "用 Guinier 近似求 q，且指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.02617701196152694" }, { "label": "B", "rule": "correct", "value": "0.0653", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.50 的 q。", "is_correct": true, "absolute_error": "0.00002298803847306" }, { "label": "C", "rule": "dmax_sphere_root", "value": "0.0846", "reason": "把颗粒当作直径等于最大尺寸的实心球。", "is_correct": false, "absolute_error": "0.01932298803847306" }, { "label": "D", "rule": "guinier_single_axis_root", "value": "0.1172", "reason": "用 Guinier 反解，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.05192298803847306" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.0676", "reason": "too close to the correct value" }, { "rule": "uniform_sphere_root", "value": "0.0659", "reason": "too close to the correct value" }, { "rule": "single_orientation_root", "value": "0.0653", "reason": "too close to the correct value" }, { "rule": "guinier_half_dmax_root", "value": "0.0672", "reason": "too close to the correct value" }, { "rule": "target_as_amplitude", "value": "0.0889", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_as_s", "value": "0.0104", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.0065", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg_root", "value": "0.0851", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 360, "target": 0.5, "q_star": 0.06527701196152694, "q_rg": 1.3915625533312932, "rg_nm": 21.31780410156418, "dmax_nm": 42.917816189200494, "design_note": "设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。", "limits": "等权点散射体（约简表示）；非实测 SAXS。" }, "scales": { "input_nm": 42.917816189200494, "reasoning_nm": 42.917816189200494, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/1SVA", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1SVA-chain-centroids.txt": "a3a237f1d11e12d1e1a6018201c9d2051183b3ab2bf9dadefaf4817d6150dbbd" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DEB-2FT1", "family": "debye_intensity", "family_version": "0.3.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "0.282", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "guinier_missing_one_third", "value": "0.036", "reason": "用 Guinier 近似且指数中漏掉 1/3（e^{−q²Rg²}）。", "is_correct": false, "absolute_error": "0.24580063806927347" }, { "label": "B", "rule": "intensity_squared", "value": "0.079", "reason": "把算出的强度当成振幅又平方了一次（与“振幅当强度”方向相反的混淆）。", "is_correct": false, "absolute_error": "0.20280063806927347" }, { "label": "C", "rule": "correct", "value": "0.282", "reason": "Debye 公式对全部点对取向平均：I/I0 = [N + 2Σ sin(qr)/(qr)]/N²，N = 420；qRg = 1.82。", "is_correct": true, "absolute_error": "0.00019936193072653" }, { "label": "D", "rule": "guinier_outside_range", "value": "0.330", "reason": "在 qRg = 1.82 > 1.3 处仍用 Guinier 近似。", "is_correct": false, "absolute_error": "0.04819936193072653" } ], "excluded_candidates": [ { "rule": "uniform_sphere_same_rg", "value": "0.297", "reason": "too close to the correct value" }, { "rule": "single_orientation_x", "value": "0.282", "reason": "too close to the correct value" }, { "rule": "without_self_terms", "value": "0.280", "reason": "too close to the correct value" }, { "rule": "guinier_half_dmax_as_rg", "value": "0.283", "reason": "too close to the correct value" }, { "rule": "amplitude_not_intensity", "value": "0.531", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "s_convention", "value": "0.006", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_divided_by_ten", "value": "0.989", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg", "value": "0.496", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "guinier_single_axis_spread", "value": "0.691", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 420, "q_per_nm": 0.065, "rg_nm": 28.068286991553844, "q_rg": 1.8244386544509998, "dmax_nm": 59.881699413844295, "probe_length_nm": 96.6643893412244, "limits": "等权点散射体（约简表示）；非实测 SAXS，不含溶剂层、形状因子与构象涨落。" }, "scales": { "input_nm": 59.881699413844295, "reasoning_nm": 59.881699413844295, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/2FT1", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/2FT1-chain-centroids.txt": "180ae98cc1a45cbe92a6664e6ab007d17a24982bc3f36e1876c89bebf60206be" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-QDES-2FT1", "family": "scattering_q_design", "family_version": "0.3.0", "ability": "design", "correct_label": "C", "numeric_answer": { "value": "0.0496", "unit": "nm^-1", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "reported_as_s", "value": "0.0079", "reason": "求对了交点，却以 s = 2 sinθ/λ（= q/2π）报告。", "is_correct": false, "absolute_error": "0.0416871839820812" }, { "label": "B", "rule": "guinier_missing_one_third_root", "value": "0.0297", "reason": "用 Guinier 近似求 q，且指数中漏掉 1/3。", "is_correct": false, "absolute_error": "0.0198871839820812" }, { "label": "C", "rule": "correct", "value": "0.0496", "reason": "Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 0.50 的 q。", "is_correct": true, "absolute_error": "0.0000128160179188" }, { "label": "D", "rule": "guinier_single_axis_root", "value": "0.0890", "reason": "用 Guinier 反解，且把单一坐标轴的均方根离散度当作 Rg。", "is_correct": false, "absolute_error": "0.0394128160179188" } ], "excluded_candidates": [ { "rule": "guinier_root", "value": "0.0514", "reason": "too close to the correct value" }, { "rule": "uniform_sphere_root", "value": "0.0501", "reason": "too close to the correct value" }, { "rule": "single_orientation_root", "value": "0.0496", "reason": "too close to the correct value" }, { "rule": "guinier_half_dmax_root", "value": "0.0482", "reason": "too close to the correct value" }, { "rule": "target_as_amplitude", "value": "0.0676", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "dmax_sphere_root", "value": "0.0606", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "reported_per_angstrom", "value": "0.0050", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "sphere_radius_equals_rg_root", "value": "0.0647", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "points": 420, "target": 0.5, "q_star": 0.0495871839820812, "q_rg": 1.391827311112037, "rg_nm": 28.068286991553844, "dmax_nm": 59.881699413844295, "design_note": "设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。", "limits": "等权点散射体（约简表示）；非实测 SAXS。" }, "scales": { "input_nm": 59.881699413844295, "reasoning_nm": 59.881699413844295, "reasoning_definition": "所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）" }, "source": "https://www.rcsb.org/structure/2FT1", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/2FT1-chain-centroids.txt": "180ae98cc1a45cbe92a6664e6ab007d17a24982bc3f36e1876c89bebf60206be" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-T-1CWP", "family": "capsid_architecture", "family_version": "0.3.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "3", "unit": "", "decimals": 0, "tolerance": "0.4" }, "option_audit": [ { "label": "A", "rule": "neighbouring_allowed_T_1", "value": "1", "reason": "相邻的允许三角剖分数 T=1；与 N/60 不符。", "is_correct": false, "absolute_error": "2" }, { "label": "B", "rule": "correct", "value": "3", "reason": "N = 180 个 CP，T = N/60 = 3；五邻体 12 个，六邻体 10(T−1)。", "is_correct": true, "absolute_error": "0" }, { "label": "C", "rule": "neighbouring_allowed_T_4", "value": "4", "reason": "相邻的允许三角剖分数 T=4；与 N/60 不符。", "is_correct": false, "absolute_error": "1" }, { "label": "D", "rule": "neighbouring_allowed_T_7", "value": "7", "reason": "相邻的允许三角剖分数 T=7；与 N/60 不符。", "is_correct": false, "absolute_error": "4" } ], "excluded_candidates": [ { "rule": "neighbouring_allowed_T_9", "value": "9", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "copies": 180, "T": 3, "component": "CP", "relation": "Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。" }, "scales": { "input_nm": 24.214936052981848, "reasoning_nm": 24.214936052981848, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/1CWP", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1CWP-chain-centroids.txt": "9847129d6f2614c250054d8ff7994d2d728662827b1ae836552ffc37e777b965" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-CAPS-1CWP", "family": "capsid_architecture", "family_version": "0.3.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "32", "unit": "", "decimals": 0, "tolerance": "0.4" }, "option_audit": [ { "label": "A", "rule": "hexons_only", "value": "20", "reason": "只数了六邻体，漏掉 12 个五邻体。", "is_correct": false, "absolute_error": "12" }, { "label": "B", "rule": "all_hexamers", "value": "30", "reason": "把所有亚基都当作六聚体。", "is_correct": false, "absolute_error": "2" }, { "label": "C", "rule": "correct", "value": "32", "reason": "N = 180 个 CP，T = N/60 = 3；五邻体 12 个，六邻体 10(T−1)。", "is_correct": true, "absolute_error": "0" }, { "label": "D", "rule": "all_pentamers", "value": "36", "reason": "把所有亚基都当作五聚体。", "is_correct": false, "absolute_error": "4" } ], "excluded_candidates": [ { "rule": "pentons_only", "value": "12", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "copies_as_capsomers", "value": "180", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "copies": 180, "T": 3, "component": "CP", "relation": "Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。" }, "scales": { "input_nm": 24.214936052981848, "reasoning_nm": 24.214936052981848, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/1CWP", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1CWP-chain-centroids.txt": "9847129d6f2614c250054d8ff7994d2d728662827b1ae836552ffc37e777b965" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-HEX-1CWP", "family": "capsid_architecture", "family_version": "0.3.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "20", "unit": "", "decimals": 0, "tolerance": "0.4" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "20", "reason": "N = 180 个 CP，T = N/60 = 3；五邻体 12 个，六邻体 10(T−1)。", "is_correct": true, "absolute_error": "0" }, { "label": "B", "rule": "all_hexamers", "value": "30", "reason": "把所有亚基都当作六聚体。", "is_correct": false, "absolute_error": "10" }, { "label": "C", "rule": "all_capsomers", "value": "32", "reason": "把五邻体也算作六邻体。", "is_correct": false, "absolute_error": "12" }, { "label": "D", "rule": "hexon_subunits", "value": "120", "reason": "报告了六邻体中的亚基数而非六邻体数。", "is_correct": false, "absolute_error": "100" } ], "excluded_candidates": [ { "rule": "pentons_as_hexons", "value": "12", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "copies": 180, "T": 3, "component": "CP", "relation": "Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。" }, "scales": { "input_nm": 24.214936052981848, "reasoning_nm": 24.214936052981848, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/1CWP", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/1CWP-chain-centroids.txt": "9847129d6f2614c250054d8ff7994d2d728662827b1ae836552ffc37e777b965" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-T-2FT1", "family": "capsid_architecture", "family_version": "0.3.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "7", "unit": "", "decimals": 0, "tolerance": "0.4" }, "option_audit": [ { "label": "A", "rule": "neighbouring_allowed_T_3", "value": "3", "reason": "相邻的允许三角剖分数 T=3；与 N/60 不符。", "is_correct": false, "absolute_error": "4" }, { "label": "B", "rule": "neighbouring_allowed_T_4", "value": "4", "reason": "相邻的允许三角剖分数 T=4；与 N/60 不符。", "is_correct": false, "absolute_error": "3" }, { "label": "C", "rule": "correct", "value": "7", "reason": "N = 420 个 gp5，T = N/60 = 7；五邻体 12 个，六邻体 10(T−1)。", "is_correct": true, "absolute_error": "0" }, { "label": "D", "rule": "neighbouring_allowed_T_9", "value": "9", "reason": "相邻的允许三角剖分数 T=9；与 N/60 不符。", "is_correct": false, "absolute_error": "2" } ], "excluded_candidates": [ { "rule": "neighbouring_allowed_T_12", "value": "12", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "copies": 420, "T": 7, "component": "gp5", "relation": "Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。" }, "scales": { "input_nm": 59.881699413844295, "reasoning_nm": 59.881699413844295, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/2FT1", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/2FT1-chain-centroids.txt": "180ae98cc1a45cbe92a6664e6ab007d17a24982bc3f36e1876c89bebf60206be" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ASM-HEX-2FT1", "family": "capsid_architecture", "family_version": "0.3.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "60", "unit": "", "decimals": 0, "tolerance": "0.4" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "60", "reason": "N = 420 个 gp5，T = N/60 = 7；五邻体 12 个，六邻体 10(T−1)。", "is_correct": true, "absolute_error": "0" }, { "label": "B", "rule": "all_hexamers", "value": "70", "reason": "把所有亚基都当作六聚体。", "is_correct": false, "absolute_error": "10" }, { "label": "C", "rule": "all_capsomers", "value": "72", "reason": "把五邻体也算作六邻体。", "is_correct": false, "absolute_error": "12" }, { "label": "D", "rule": "hexon_subunits", "value": "360", "reason": "报告了六邻体中的亚基数而非六邻体数。", "is_correct": false, "absolute_error": "300" } ], "excluded_candidates": [ { "rule": "pentons_as_hexons", "value": "12", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "copies": 420, "T": 7, "component": "gp5", "relation": "Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)", "limits": "假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。" }, "scales": { "input_nm": 59.881699413844295, "reasoning_nm": 59.881699413844295, "reasoning_definition": "整个外壳：所选组分点集的最大间距" }, "source": "https://www.rcsb.org/structure/2FT1", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/families/assemblies/2FT1-chain-centroids.txt": "180ae98cc1a45cbe92a6664e6ab007d17a24982bc3f36e1876c89bebf60206be" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ROT-7029-111", "family": "rotational_line", "family_version": "0.2.0", "ability": "inference", "correct_label": "D", "numeric_answer": { "value": "5068.4", "unit": "MHz", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "other_J1_level:101", "value": "2195.9", "reason": "能级标号对错：算成 1_01 ← 0_00 跃迁（B + C）。", "is_correct": false, "absolute_error": "2872.495593925423" }, { "label": "B", "rule": "linear_rotor_2B", "value": "2477.0", "reason": "套用线型分子公式 ν(J=1←0) = 2B，忽略了非对称陀螺 J = 1 能级按 K 分裂。", "is_correct": false, "absolute_error": "2591.395593925423" }, { "label": "C", "rule": "unrotated_tensor_diagonal", "value": "4840.8", "reason": "直接用输入坐标系中惯量张量的对角元当主转动惯量，没有对角化。", "is_correct": false, "absolute_error": "227.595593925423" }, { "label": "D", "rule": "correct", "value": "5068.4", "reason": "质心 → 惯量张量 → Jacobi 对角化 → A、B、C → 1_11 ← 0_00 = A + C。", "is_correct": true, "absolute_error": "0.004406074577" } ], "excluded_candidates": [ { "rule": "origin_not_centre_of_mass", "value": "5062.8", "reason": "too close to the correct value" }, { "rule": "average_atomic_weights", "value": "5061.1", "reason": "too close to the correct value" }, { "rule": "four_pi_squared", "value": "10136.8", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "hbar_instead_of_h", "value": "31845.7", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_constant", "value": "4111.0", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "polar_moment_as_I", "value": "1909.2", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "equal_masses", "value": "34247.7", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "heavy_atoms_only", "value": "5927.2", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "other_J1_level:110", "value": "5349.5", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "principal_moments_u_A2": [ 122.93401916710562, 408.06247657796445, 527.8562295422914 ], "rotational_constants_MHz": { "A": 4110.977681893477, "B": 1238.484394300534, "C": 957.4179120319458 }, "line": "1_11 ← 0_00", "line_kind": "b-type", "ray_kappa": -0.8217465323126384, "trace_invariant": true, "h_over_8pi2_MHz_uA2": 505379.00914143614, "centre_of_mass_offset_A": 0.07405598260392561, "limits": "刚性转子、平衡几何（QM7-X 为 DFTB3+MBD 优化，SAMPL9 为挑战赛结构）；不含振动平均与离心畸变，与实测谱线可差约 1%；不评估该跃迁的偶极强度（b-type 跃迁需要相应的偶极分量）。" }, "scales": { "input_nm": 0.7170247334037858, "reasoning_nm": 0.7170247334037858, "reasoning_definition": "整分子转动惯量：分子最大原子间距" }, "source": "QM7-X, Hoja et al., Sci. 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false, "absolute_error": "138.9725397055136" }, { "label": "C", "rule": "other_J1_level:111", "value": "2181.9", "reason": "能级标号对错：算成 1_11 ← 0_00 跃迁（A + C）。", "is_correct": false, "absolute_error": "303.7725397055136" }, { "label": "D", "rule": "other_J1_level:110", "value": "2320.8", "reason": "能级标号对错：算成 1_10 ← 0_00 跃迁（A + B）。", "is_correct": false, "absolute_error": "442.6725397055136" } ], "excluded_candidates": [ { "rule": "unrotated_tensor_diagonal", "value": "1874.0", "reason": "too close to the correct value" }, { "rule": "average_atomic_weights", "value": "1877.1", "reason": "too close to the correct value" }, { "rule": "four_pi_squared", "value": "3756.3", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "hbar_instead_of_h", "value": "11800.6", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_constant", "value": "1008.5", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "origin_not_centre_of_mass", "value": "531.2", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "polar_moment_as_I", "value": "1377.6", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "equal_masses", "value": "7626.6", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "heavy_atoms_only", "value": "2303.0", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "principal_moments_u_A2": [ 385.12063597799676, 501.1055598860867, 581.1630027603967 ], "rotational_constants_MHz": { "A": 1312.2615667115542, "B": 1008.5280419884402, "C": 869.5994183060462 }, "line": "1_01 ← 0_00", "line_kind": "a-type", "ray_kappa": -0.3723040283303097, "trace_invariant": true, "h_over_8pi2_MHz_uA2": 505379.00914143614, "centre_of_mass_offset_A": 2.9029998733741453, "limits": "刚性转子、平衡几何（QM7-X 为 DFTB3+MBD 优化，SAMPL9 为挑战赛结构）；不含振动平均与离心畸变，与实测谱线可差约 1%；不评估该跃迁的偶极强度（a-type 跃迁需要相应的偶极分量）。" }, "scales": { "input_nm": 0.6015038902617339, "reasoning_nm": 0.6015038902617339, "reasoning_definition": "整分子转动惯量：分子最大原子间距" }, "source": "https://github.com/samplchallenges/SAMPL9", "license": "SAMPL9 repository (MIT)", "legacy_qa": null, "input_hashes": { "assets/families/hostguest/WP6-G9.xyz": "4f510007fdb72c6f60bd585d06ad8659f8db25e5e7a71496f19d0183aa909194" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ROT-G2-110", "family": "rotational_line", "family_version": "0.2.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "1724.3", "unit": "MHz", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "unrotated_tensor_diagonal", "value": "679.2", "reason": "直接用输入坐标系中惯量张量的对角元当主转动惯量，没有对角化。", "is_correct": false, "absolute_error": "1045.0732177928194" }, { "label": "B", "rule": "correct", "value": "1724.3", "reason": "质心 → 惯量张量 → Jacobi 对角化 → A、B、C → 1_10 ← 0_00 = A + B。", "is_correct": true, "absolute_error": "0.0267822071806" }, { "label": "C", "rule": "heavy_atoms_only", "value": "2455.1", "reason": "只计重原子、忽略氢原子的贡献。", "is_correct": false, "absolute_error": "730.8267822071806" }, { "label": "D", "rule": "four_pi_squared", "value": "3448.5", "reason": "转动常数写成 h/(4π²I)，结果大了一倍。", "is_correct": false, "absolute_error": "1724.2267822071806" } ], "excluded_candidates": [ { "rule": "average_atomic_weights", "value": "1723.1", "reason": "too close to the correct value" }, { "rule": "other_J1_level:111", "value": "1716.9", "reason": "too close to the correct value" }, { "rule": "linear_rotor_2B", "value": "427.6", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "hbar_instead_of_h", "value": "10833.9", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "single_constant", "value": "1510.5", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "origin_not_centre_of_mass", "value": "539.2", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "polar_moment_as_I", "value": "392.7", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "equal_masses", "value": "5004.5", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "other_J1_level:101", "value": "420.1", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "principal_moments_u_A2": [ 334.57840302369635, 2364.034299203752, 2448.971834281667 ], "rotational_constants_MHz": { "A": 1510.4950127508466, "B": 213.77820504197277, "C": 206.36374909133002 }, "line": "1_10 ← 0_00", "line_kind": "c-type", "ray_kappa": -0.9886292796480668, "trace_invariant": true, "h_over_8pi2_MHz_uA2": 505379.00914143614, "centre_of_mass_offset_A": 2.3293915453305627, "limits": "刚性转子、平衡几何（QM7-X 为 DFTB3+MBD 优化，SAMPL9 为挑战赛结构）；不含振动平均与离心畸变，与实测谱线可差约 1%；不评估该跃迁的偶极强度（c-type 跃迁需要相应的偶极分量）。" }, "scales": { "input_nm": 1.1283189309765214, "reasoning_nm": 1.1283189309765214, "reasoning_definition": "整分子转动惯量：分子最大原子间距" }, "source": "https://github.com/samplchallenges/SAMPL9", "license": "SAMPL9 repository (MIT)", "legacy_qa": null, "input_hashes": { "assets/families/hostguest/WP6-G2.xyz": "453ad7241181b7ff1a185fa8774c79571d91f51c96af9a00f3d07feafb14183f" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ISO-7095-111", "family": "isotopologue_design", "family_version": "0.2.0", "ability": "design", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "H15 (row 15)", "rule": "farthest_from_centre_of_mass", "reason": "离质心最远（4.02 Å），但谱线位移取决于到相应主轴的距离，不是到质心的距离。", "is_correct": false, "shift_MHz": -31.9878, "distance_from_centre_of_mass_A": 4.0224 }, { "label": "B", "value": "H12 (row 12)", "rule": "smaller_shift", "reason": "谱线位移 -37.62 MHz，小于正确项。", "is_correct": false, "shift_MHz": -37.6189, "distance_from_centre_of_mass_A": 1.7105 }, { "label": "C", "value": "H10 (row 10)", "rule": "correct", "reason": "取代后 1_11 ← 0_00 位移 -101.96 MHz，最大（第二名 -60.92 MHz）。", "is_correct": true, "shift_MHz": -101.956, "distance_from_centre_of_mass_A": 2.9632 }, { "label": "D", "value": "H14 (row 14)", "rule": "smaller_shift", "reason": "谱线位移 -60.92 MHz，小于正确项。", "is_correct": false, "shift_MHz": -60.9187, "distance_from_centre_of_mass_A": 3.531 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "line": "1_11 ← 0_00", "parent_line_MHz": 3554.9978139331006, "shifts_MHz": { "H10": -101.95599036958538, "H12": -37.61885319241446, "H14": -60.91866894692157, "H15": -31.98781182512539 }, "margin_ratio": 1.6736411371433546, "required_ratio": 1.15, "margin_MHz": 41.03732142266381, "required_MHz": 0.5, "shortcut_diagnostics": { "farthest_from_centre_of_mass_is_correct": false }, "design_note": "设计选择：为替代法（Kraitchman）结构测定选择单氘代位点；设计 = 谱线推断的逆问题。", "limits": "刚性转子、几何不随同位素改变；不评估合成难度、谱线强度与超精细结构。" }, "scales": { "input_nm": 0.7170415396946609, "reasoning_nm": 0.7170415396946609, "reasoning_definition": "整分子转动惯量：分子最大原子间距" }, "source": "QM7-X, Hoja et al., Sci. Data 8, 43 (2021) https://www.nature.com/articles/s41597-021-00812-2 ; data https://zenodo.org/records/4288677", "license": "CC BY 4.0", "legacy_qa": null, "input_hashes": { "assets/families/molecules/QM7X-7095.xyz": "c6eb1449c24b1c043d212256aff8e24bd19fdd24db34345970873d14d8864ef7" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ISO-G9-110", "family": "isotopologue_design", "family_version": "0.2.0", "ability": "design", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "H19 (row 19)", "rule": "farthest_from_centre_of_mass", "reason": "离质心最远（2.70 Å），但谱线位移取决于到相应主轴的距离，不是到质心的距离。", "is_correct": false, "shift_MHz": -21.0196, "distance_from_centre_of_mass_A": 2.698 }, { "label": "B", "value": "H22 (row 22)", "rule": "best_for_other_line:101", "reason": "对 1_01 ← 0_00 跃迁位移最大（-21.35 MHz），看错了谱线。", "is_correct": false, "shift_MHz": -20.8249, "distance_from_centre_of_mass_A": 2.6933 }, { "label": "C", "value": "H24 (row 24)", "rule": "best_for_other_line:111", "reason": "对 1_11 ← 0_00 跃迁位移最大（-24.18 MHz），看错了谱线。", "is_correct": false, "shift_MHz": -18.8057, "distance_from_centre_of_mass_A": 2.2787 }, { "label": "D", "value": "H20 (row 20)", "rule": "correct", "reason": "取代后 1_10 ← 0_00 位移 -28.72 MHz，最大（第二名 -21.02 MHz）。", "is_correct": true, "shift_MHz": -28.7155, "distance_from_centre_of_mass_A": 2.5382 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "line": "1_10 ← 0_00", "parent_line_MHz": 2320.7896086999945, "shifts_MHz": { "H19": -21.019565356401472, "H20": -28.715489367982627, "H22": -20.824913436003044, "H24": -18.805655920340996 }, "margin_ratio": 1.3661314532956017, "required_ratio": 1.15, "margin_MHz": 7.695924011581155, "required_MHz": 0.5, "shortcut_diagnostics": { "farthest_from_centre_of_mass_is_correct": false }, "design_note": "设计选择：为替代法（Kraitchman）结构测定选择单氘代位点；设计 = 谱线推断的逆问题。", "limits": "刚性转子、几何不随同位素改变；不评估合成难度、谱线强度与超精细结构。" }, "scales": { "input_nm": 0.6015038902617339, "reasoning_nm": 0.6015038902617339, "reasoning_definition": "整分子转动惯量：分子最大原子间距" }, "source": "https://github.com/samplchallenges/SAMPL9", "license": "SAMPL9 repository (MIT)", "legacy_qa": null, "input_hashes": { "assets/families/hostguest/WP6-G9.xyz": "4f510007fdb72c6f60bd585d06ad8659f8db25e5e7a71496f19d0183aa909194" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-ISO-G13-111", "family": "isotopologue_design", "family_version": "0.2.0", "ability": "design", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "H18 (row 18)", "rule": "correct", "reason": "取代后 1_11 ← 0_00 位移 -73.09 MHz，最大（第二名 -21.04 MHz）。", "is_correct": true, "shift_MHz": -73.091, "distance_from_centre_of_mass_A": 2.3412 }, { "label": "B", "value": "H25 (row 25)", "rule": "best_for_single_constant:C", "reason": "只看转动常数 C 的变化时它最大（-4.52 MHz），忽略了谱线是两个常数之和。", "is_correct": false, "shift_MHz": -21.0353, "distance_from_centre_of_mass_A": 5.3803 }, { "label": "C", "value": "H27 (row 27)", "rule": "farthest_from_centre_of_mass", "reason": "离质心最远（5.39 Å），但谱线位移取决于到相应主轴的距离，不是到质心的距离。", "is_correct": false, "shift_MHz": -20.7735, "distance_from_centre_of_mass_A": 5.3929 }, { "label": "D", "value": "H23 (row 23)", "rule": "smaller_shift", "reason": "谱线位移 -20.95 MHz，小于正确项。", "is_correct": false, "shift_MHz": -20.9478, "distance_from_centre_of_mass_A": 5.3686 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "line": "1_11 ← 0_00", "parent_line_MHz": 3117.4913439985594, "shifts_MHz": { "H18": -73.09102700077165, "H23": -20.947761833834193, "H25": -21.035265012019863, "H27": -20.77350615495743 }, "margin_ratio": 3.4746900958464915, "required_ratio": 1.15, "margin_MHz": 52.05576198875178, "required_MHz": 0.5, "shortcut_diagnostics": { "farthest_from_centre_of_mass_is_correct": false }, "design_note": "设计选择：为替代法（Kraitchman）结构测定选择单氘代位点；设计 = 谱线推断的逆问题。", "limits": "刚性转子、几何不随同位素改变；不评估合成难度、谱线强度与超精细结构。" }, "scales": { "input_nm": 1.075993373585544, "reasoning_nm": 1.075993373585544, "reasoning_definition": "整分子转动惯量：分子最大原子间距" }, "source": "https://github.com/samplchallenges/SAMPL9", "license": "SAMPL9 repository (MIT)", "legacy_qa": null, "input_hashes": { "assets/families/hostguest/WP6-G13.xyz": "be16840126bb87d9cafd4eb46d4a6ad044f97634f6b6eb0ed8c2cc764ed23d37" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DIST-6LYZ-SS30", "family": "named_bond_distance", "family_version": "0.2.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "2.042", "unit": "angstrom", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "other_bond:SG(Cys115)-CB(Cys115)", "value": "1.821", "reason": "量成 SG(Cys115) 的另一根键（到 CB(Cys115)）。", "is_correct": false, "absolute_error": "0.221311680424905" }, { "label": "B", "rule": "correct", "value": "2.042", "reason": "两指定原子的欧氏距离；另以 Decimal 实现复核。", "is_correct": true, "absolute_error": "0.000311680424905" }, { "label": "C", "rule": "covalent_radii_sum", "value": "2.100", "reason": "用共价半径之和估计，没有测量这一结构。", "is_correct": false, "absolute_error": "0.057688319575095" }, { "label": "D", "rule": "one_bond_too_far:SG(Cys30)-CB(Cys115)", "value": "3.112", "reason": "多数了一根键：量成 SG(Cys30) 到 SG(Cys115) 之外的 CB(Cys115) 的距离。", "is_correct": false, "absolute_error": "1.069688319575095" } ], "excluded_candidates": [ { "rule": "typical_value", "value": "2.050", "reason": "too close to the correct value" }, { "rule": "bohr_units", "value": "3.859", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "other_bond:SG(Cys30)-CB(Cys30)", "value": "1.820", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "one_bond_too_far:SG(Cys115)-CB(Cys30)", "value": "3.107", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "bonded": true, "bond_rule": "covalent radii sum × 1.2", "float_A": 2.042311680424905, "decimal_A": 2.042311680424905, "limits": "单一结构中的键长；不据此单独判定成键状态或键级。" }, "scales": { "input_nm": 0.8479074006045707, "reasoning_nm": 0.2042311680424905, "reasoning_definition": "两成键原子间距" }, "source": "https://www.rcsb.org/structure/6LYZ", "license": "wwPDB (CC0)", "legacy_qa": "BNP008", "input_hashes": { "assets/bio/6LYZ.pdb": "7a6b2e491466b965469fc7ea5ecf7ac816707703244716eb6cc7b473232f2fe0" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DIST-1CRN-SS16", "family": "named_bond_distance", "family_version": "0.2.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "2.051", "unit": "angstrom", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "other_bond:SG(Cys16)-CB(Cys16)", "value": "1.813", "reason": "量成 SG(Cys16) 的另一根键（到 CB(Cys16)）。", "is_correct": false, "absolute_error": "0.237763028728576" }, { "label": "B", "rule": "correct", "value": "2.051", "reason": "两指定原子的欧氏距离；另以 Decimal 实现复核。", "is_correct": true, "absolute_error": "0.000236971271424" }, { "label": "C", "rule": "one_bond_too_far:SG(Cys26)-CB(Cys16)", "value": "3.013", "reason": "多数了一根键：量成 SG(Cys26) 到 SG(Cys16) 之外的 CB(Cys16) 的距离。", "is_correct": false, "absolute_error": "0.962236971271424" }, { "label": "D", "rule": "one_bond_too_far:SG(Cys16)-CB(Cys26)", "value": "3.033", "reason": "多数了一根键：量成 SG(Cys16) 到 SG(Cys26) 之外的 CB(Cys26) 的距离。", "is_correct": false, "absolute_error": "0.982236971271424" } ], "excluded_candidates": [ { "rule": "typical_value", "value": "2.050", "reason": "too close to the correct value" }, { "rule": "covalent_radii_sum", "value": "2.100", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "bohr_units", "value": "3.875", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "other_bond:SG(Cys26)-CB(Cys26)", "value": "1.817", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "bonded": true, "bond_rule": "covalent radii sum × 1.2", "float_A": 2.050763028728576, "decimal_A": 2.0507630287285754, "limits": "单一结构中的键长；不据此单独判定成键状态或键级。" }, "scales": { "input_nm": 0.788214780373979, "reasoning_nm": 0.20507630287285758, "reasoning_definition": "两成键原子间距" }, "source": "https://www.rcsb.org/structure/1CRN", "license": "wwPDB (CC0)", "legacy_qa": "BNP010", "input_hashes": { "assets/bio/1CRN.pdb": "42199a30a0701864a2a5cc76cd7f35cc544cd0e65fbcf63e03c166543249b811" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DIST-WP6-C20O22", "family": "named_bond_distance", "family_version": "0.2.0", "ability": "perception", "correct_label": "A", "numeric_answer": { "value": "1.272", "unit": "angstrom", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "1.272", "reason": "两指定原子的欧氏距离；另以 Decimal 实现复核。", "is_correct": true, "absolute_error": "0.000432316471096" }, { "label": "B", "rule": "other_bond:C20-C14", "value": "1.554", "reason": "量成 C20 的另一根键（到 C14）。", "is_correct": false, "absolute_error": "0.281567683528904" }, { "label": "C", "rule": "one_bond_too_far:O22-C14", "value": "2.414", "reason": "多数了一根键：量成 O22 到 C20 之外的 C14 的距离。", "is_correct": false, "absolute_error": "1.141567683528904" }, { "label": "D", "rule": "nearest_nonbonded_same_element", "value": "2.503", "reason": "量到最近的另一个同种元素原子（O12，未成键）。", "is_correct": false, "absolute_error": "1.230567683528904" } ], "excluded_candidates": [ { "rule": "other_bond:C20-O24", "value": "1.273", "reason": "too close to the correct value" }, { "rule": "covalent_radii_sum", "value": "1.420", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "bohr_units", "value": "2.405", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "one_bond_too_far:O22-O24", "value": "2.269", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "bonded": true, "bond_rule": "covalent radii sum × 1.2", "float_A": 1.272432316471096, "decimal_A": 1.2724323164710962, "limits": "单一结构中的键长；不据此单独判定成键状态或键级。" }, "scales": { "input_nm": 1.8273362306920968, "reasoning_nm": 0.1272432316471096, "reasoning_definition": "两成键原子间距" }, "source": "https://github.com/samplchallenges/SAMPL9/blob/22aa2df3a086f5f0ca49dab8f8d75e5e0305445b/host_guest/WP6/host_files/WP6.pdb", "license": "SAMPL9 repository (MIT)", "legacy_qa": "CNP003", "input_hashes": { "assets/qa/WP6.xyz": "b4338f98c9bcd0743062a2c0c733bd37a6e3ccf87d5e9b0ed2d127eb034d68a0" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-COORD-SI", "family": "coordination_shell", "family_version": "0.3.0", "ability": "perception", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "1 at 2.352 Å", "rule": "no_periodic_images", "reason": "只数表中这一个晶胞内的原子，漏掉周期映像。", "is_correct": false }, { "label": "B", "value": "12 at 2.352 Å", "rule": "mixed_shells", "reason": "距离取最近壳层，个数却取第二壳层。", "is_correct": false }, { "label": "C", "value": "4 at 2.352 Å", "rule": "correct", "reason": "含周期映像的最近壳层：4 个，距离 2.3516 Å。", "is_correct": true }, { "label": "D", "value": "12 at 3.840 Å", "rule": "second_shell", "reason": "报告了第二壳层（更远的一组）而非最近壳层。", "is_correct": false } ], "excluded_candidates": [ { "rule": "merged_first_two_shells", "value": "16 at 2.352 Å", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "centre_row": 1, "shells": [ { "distance_A": 2.351562, "count": 4 }, { "distance_A": 3.840085, "count": 12 }, { "distance_A": 4.502899, "count": 12 } ], "in_cell_count": 1, "shell_tolerance_A": 0.001, "a_A": 5.4307, "limits": "理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。" }, "scales": { "input_nm": 0.5430699999999999, "reasoning_nm": 0.38400847965897833, 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"is_correct": false }, { "label": "D", "value": "6 at 2.820 Å", "rule": "correct", "reason": "含周期映像的最近壳层：6 个，距离 2.8203 Å。", "is_correct": true } ], "excluded_candidates": [ { "rule": "merged_first_two_shells", "value": "14 at 2.820 Å", "reason": "有效但未选（可信度排序）" }, { "rule": "mixed_shells", "value": "8 at 2.820 Å", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "centre_row": 1, "shells": [ { "distance_A": 2.82028, "count": 6 }, { "distance_A": 4.884868, "count": 8 }, { "distance_A": 6.306338, "count": 24 } ], "in_cell_count": 3, "shell_tolerance_A": 0.001, "a_A": 5.64056, "limits": "理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。" }, "scales": { "input_nm": 0.564056, "reasoning_nm": 0.564056, "reasoning_definition": "中心原子与最近壳层全部原子的最大间距" }, "source": "https://www.crystallography.net/cod/9008678.html", "license": "COD (public domain)", "legacy_qa": "MNP002", "input_hashes": { "assets/materials/9008678.cif": 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at 3.988 Å", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "centre_row": 1, "shells": [ { "distance_A": 3.988478, "count": 12 }, { "distance_A": 5.64056, "count": 6 }, { "distance_A": 6.908247, "count": 24 } ], "in_cell_count": 3, "shell_tolerance_A": 0.001, "a_A": 5.64056, "limits": "理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。" }, "scales": { "input_nm": 0.564056, "reasoning_nm": 0.7976956451379185, "reasoning_definition": "中心原子与最近壳层全部原子的最大间距" }, "source": "https://www.crystallography.net/cod/9008678.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/9008678.cif": "f6719e52179a49082ab777a772f08ae22000d738d08b45e73c801c40e81752b1" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-PEAK-SI", "family": "first_diffraction_peak", "family_version": "0.3.0", "ability": 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"rule": "second_allowed_peak", "value": "47.31", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d_equals_a", "value": "16.31", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "bragg_missing_factor_two", "value": "58.86", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "strongest_not_first", "value": "47.31", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "index_sum_for_root", "value": "50.37", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "first_reflection": "(1 1 1)", "d_A": 3.135416106888101, "relative_amplitude": 0.707107, "skipped_extinct": [ "(1 0 0)", "(1 1 0)" ], "wavelength_A": 1.5406, "a_A": 5.4307, "limits": "运动学近似、零角度原子序数权重；不含原子散射因子角度依赖与仪器因素。" }, "scales": { "input_nm": 0.5430699999999999, "reasoning_nm": 0.3135416106888101, "reasoning_definition": "答案反射的晶面间距 d" }, "source": "https://www.crystallography.net/cod/9008565.html", "license": "COD (public domain)", "legacy_qa": "MNI001", "input_hashes": { "assets/materials/9008565.cif": "46fb44ccdf93d1c3c1ecbe5b04ab0dea28c786bac20467b3a7511199af50e386" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-PEAK-DIAMOND", "family": "first_diffraction_peak", "family_version": "0.3.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "43.93", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "43.93", "reason": "第一个 |F|≠0 的反射 (1 1 1)，d = 2.05929 Å，2θ = 2 arcsin(λ/2d)。", "is_correct": true, "absolute_error": "0.00263657780445" }, { 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not selected (rank balance / plausibility)" }, { "rule": "second_allowed_peak", "value": "75.30", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d_equals_a", "value": "24.94", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "first_reflection": "(1 1 1)", "d_A": 2.0592871666428656, "relative_amplitude": 0.707107, "skipped_extinct": [ "(1 0 0)", "(1 1 0)" ], "wavelength_A": 1.5406, "a_A": 3.56679, "limits": "运动学近似、零角度原子序数权重；不含原子散射因子角度依赖与仪器因素。" }, "scales": { "input_nm": 0.356679, "reasoning_nm": 0.20592871666428655, "reasoning_definition": "答案反射的晶面间距 d" }, "source": "https://www.crystallography.net/cod/9008564.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/9008564.cif": 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"value": "(2 2 0)", "rule": "allowed_generic", "reason": "普通允许反射，非零。", "is_correct": false, "relative_amplitude": 1.0, "mechanisms": [ "allowed_generic" ] } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "f000": 112, "extinction_origin": "basis_or_glide", "zero_threshold": 1e-06, "clear_threshold": 0.05, "atoms": 8, "a_A": 5.4307, "extinct_pool": [ "(1 0 0)", "(1 1 0)", "(2 0 0)", "(2 1 0)", "(2 1 1)", "(2 2 1)", "(2 2 2)", "(3 0 0)", "(3 1 0)", "(3 2 0)", "(3 2 1)", "(3 2 2)", "(3 3 0)", "(4 1 0)", "(4 1 1)", "(4 2 0)" ], "rule_shortcuts": { "P": { "predicted_absent": [], "uniquely_correct": false }, "I": { "predicted_absent": [ "A", "C" ], "uniquely_correct": false }, "F": { "predicted_absent": [], "uniquely_correct": false }, "F+d": { "predicted_absent": [ "B" ], "uniquely_correct": true } }, "limits": "零角度原子序数权重的运动学模型；不含原子散射因子角度依赖、热振动或多重散射。" }, "scales": { "input_nm": 0.5430699999999999, "reasoning_nm": 0.5430699999999999, "reasoning_definition": 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"0.0002571892092977" }, { "label": "C", "rule": "amplitude_not_intensity", "value": "0.944", "reason": "报告了散射振幅比（强度的平方根）而非强度比。", "is_correct": false, "absolute_error": "0.0522571892092977" }, { "label": "D", "rule": "single_axis_spread_as_rg", "value": "0.960", "reason": "把单一坐标轴方向的均方根离散度当作回转半径（偏小），强度因而偏大。", "is_correct": false, "absolute_error": "0.0682571892092977" } ], "excluded_candidates": [ { "rule": "first_order_expansion", "value": "0.885", "reason": "too close to the correct value" }, { "rule": "half_dmax_as_rg", "value": "0.668", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "linear_in_q", "value": "0.822", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_unit_conversion", "value": "0.999", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, 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"angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "amplitude_not_intensity", "value": "0.962", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "q_unit_conversion", "value": "0.999", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "rg_nm": 0.9666285286168808, "q_per_nm": 0.5, "q_rg": 0.4833142643084404, "dmax_nm": 2.9920931903936414, "atoms": 327, "limits": "等权点散射体模型；非实测 SAXS，不含溶剂层与原子形状因子。" }, "scales": { "input_nm": 2.9920931903936414, "reasoning_nm": 2.9920931903936414, "reasoning_definition": "整个分子：最大原子间距" }, "source": "https://www.rcsb.org/structure/1CRN", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1CRN.pdb": "42199a30a0701864a2a5cc76cd7f35cc544cd0e65fbcf63e03c166543249b811" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-FRET-1BNA", "family": "fret_efficiency", "family_version": "0.2.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "0.480", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "path_length_distance", "value": "0.063", "reason": "用沿链骨架标记原子（C1'）的路径长度代替空间直线距离。", "is_correct": false, "absolute_error": "0.41690262576904674" }, { "label": "B", "rule": "correct", "value": "0.480", "reason": "r = 3.5472 nm（直线距离），E = 1/(1+(r/R0)^6)。", "is_correct": true, "absolute_error": "0.00009737423095326" }, { "label": "C", "rule": "complement", "value": "0.520", "reason": "报告了 1−E（供体保留的比例）。", "is_correct": false, "absolute_error": "0.04009737423095326" }, { "label": "D", "rule": "closest_atom_pair", "value": "0.693", "reason": "用两残基间最近的重原子对距离（3.056 nm）代替指定标记原子的间距。", "is_correct": false, "absolute_error": "0.21309737423095326" } ], "excluded_candidates": [ { "rule": "inverse_square_law", "value": "0.493", "reason": "too close to the correct value" }, { "rule": "r_equals_R0_default", "value": "0.500", "reason": "too close to the correct value" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "distance_nm": 3.5472350485977104, "R0_nm": 3.5, "path_length_nm": 5.483556685648028, "efficiency": 0.47990262576904674, "limits": "点偶极近似，R0 为题设值；不代表真实染料位置、连接臂或取向分布。" }, "scales": { "input_nm": 3.9314170333354364, "reasoning_nm": 3.5472350485977104, "reasoning_definition": "供体–受体直线距离" }, "source": "https://www.rcsb.org/structure/1BNA", "license": "wwPDB (CC0)", "legacy_qa": "BNI002", "input_hashes": { "assets/bio/1BNA.pdb": "df42f1506792f191b957227b061360652adcf6f813eb69d9ec553067ea584670" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FC-BNP002-1UBQ", "family": "extent_choice_v2", "family_version": "0.3.1", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "11.4929", "unit": "angstrom", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "mean_radius", "value": "11.0116", "reason": "用中心距算术平均替代均方根。", "is_correct": false, "absolute_error": "0.4812948762076885982043029822" }, { "label": "B", "rule": "correct", "value": "11.4929", "reason": "template_engine 定义计算，并以十进制实现复核。", "is_correct": true, "absolute_error": "0.000005123792311401795697017754342" }, { "label": "C", "rule": "n_minus_one", "value": "11.5693", "reason": "用 N−1 作分母（样本方差习惯），不是题目定义。", "is_correct": false, "absolute_error": "0.07640512379231140179569701775" }, { "label": "D", "rule": "maximum_radius", "value": "23.5565", "reason": "用最大中心距（“半径”）替代回转半径。", "is_correct": false, "absolute_error": "12.06360512379231140179569702" } ], "excluded_candidates": [ { "rule": "mass_weighted", "value": "11.4929", "reason": "too close to the correct value" }, { "rule": "heavy_atoms_only", "value": "11.4929", "reason": "too close to the correct value" }, { "rule": "mean_pair_distance", "value": "15.2217", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rms_pair_distance", "value": "16.3614", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "diameter_for_radius", "value": "22.9858", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "float_value": 11.492894876207687, "decimal_crosscheck": "11.4928948762076885982043029822456584730769901", "legacy_reference": 11.4929, "legacy_agreement": true }, "scales": { "input_nm": 3.706348409148822, "reasoning_nm": 3.706348409148822, "reasoning_definition": "全局点集：最大点对间距" }, "source": "https://www.rcsb.org/structure/1UBQ", "license": "wwPDB (CC0)", "legacy_qa": "BNP002", "input_hashes": { "assets/qa/BNP002-S0006.xyz": "4b9475ab3aa48ca6bb34eb86add11e15c6bc0e3fd9b1c86688266efe52ca1e40" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FC-BNP002-1CRN", "family": "extent_choice_v2", "family_version": "0.3.1", "ability": "perception", "correct_label": "A", "numeric_answer": { "value": "9.6755", "unit": "angstrom", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "9.6755", "reason": "template_engine 定义计算，并以十进制实现复核。", "is_correct": true, "absolute_error": "0.000001269332480550829372502630902" }, { "label": "B", "rule": "n_minus_one", "value": "9.7824", "reason": "用 N−1 作分母（样本方差习惯），不是题目定义。", "is_correct": false, "absolute_error": "0.1068987306675194491706274974" }, { "label": "C", "rule": "rms_pair_distance", "value": "13.8344", "reason": "用点对公式但漏了因子 1/2（Rg² = Σd²/2N²），约得 √2·Rg。", "is_correct": false, "absolute_error": "4.158898730667519449170627497" }, { "label": "D", "rule": "maximum_radius", "value": "15.2732", "reason": "用最大中心距（“半径”）替代回转半径。", "is_correct": false, "absolute_error": "5.597698730667519449170627497" } ], "excluded_candidates": [ { "rule": "mass_weighted", "value": "9.6755", "reason": "too close to the correct value" }, { "rule": "heavy_atoms_only", "value": "9.6755", "reason": "too close to the correct value" }, { "rule": "mean_pair_distance", "value": "12.7904", "reason": "valid but not selected (rank 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"target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FC-BNP001-1CRN", "family": "extent_choice_v2", "family_version": "0.3.1", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "29.0219", "unit": "angstrom", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "radius_as_extent", "value": "9.6755", "reason": "把等权回转半径误当最大点对间距（混淆两种尺寸量）。", "is_correct": false, "absolute_error": "19.34635914099922027943178762" }, { "label": "B", "rule": "correct", "value": "29.0219", "reason": "template_engine 定义计算，并以十进制实现复核。", "is_correct": true, "absolute_error": "0.00004085900077972056821238446042" }, { "label": "C", "rule": "with_vdw_radii", "value": "32.4219", "reason": "给最远点对两端再加范德华半径，报告“分子外形尺寸”而非点集最大间距。", "is_correct": false, "absolute_error": "3.400040859000779720568212384" }, { "label": "D", "rule": "bounding_box_diagonal", "value": "37.0145", "reason": "用坐标轴对齐包围盒对角线代替实际最大点对间距（前者 ≥ 后者）。", "is_correct": false, "absolute_error": "7.992640859000779720568212384" } ], "excluded_candidates": [ { "rule": "heavy_atoms_only", "value": "29.0219", "reason": "too close to the correct value" }, { "rule": "mean_pair_distance", "value": "12.7904", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "rms_pair_distance", "value": "13.8344", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "centroid_diameter", "value": "30.5465", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "first_last_rows", "value": "11.8096", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "largest_axis_span", "value": "24.8540", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "two_largest_radii", "value": "29.2594", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "float_value": 29.02185914099922, "decimal_crosscheck": "29.0218591409992202794317876155395787693061823", "legacy_reference": 29.0219, "legacy_agreement": true }, "scales": { "input_nm": 2.9021859140999218, "reasoning_nm": 2.9021859140999218, "reasoning_definition": "全局点集：最大点对间距" }, "source": "https://www.rcsb.org/structure/1CRN", "license": "wwPDB (CC0)", "legacy_qa": "BNP001", "input_hashes": { "assets/qa/BNP001-S0007.xyz": "377dc347f71aea53e639164ef51b40c2b08148f43372077ffcd5f3dfcfb56304" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-HBG-TWO-OO", "family": "hbond_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "2.538", "unit": "angstrom", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "h_acceptor_instead", "value": "1.611", "reason": "量成 H···A 距离，而不是给体与受体两个重原子之间的距离。", "is_correct": false, "absolute_error": "0.9271167309641217" }, { "label": "B", "rule": "correct", "value": "2.538", "reason": "按指定原子直接计算；成键关系由共价半径规则确认。", "is_correct": true, "absolute_error": "0.0001167309641217" }, { "label": "C", "rule": "path_through_h", "value": "2.614", "reason": "沿 D–H 与 H···A 两段折线相加，当成给体–受体距离。", "is_correct": false, "absolute_error": "0.0758832690358783" }, { "label": "D", "rule": "other_acceptor:N11", "value": "4.153", "reason": "量到了另一个杂原子 N11（不是题目指定的受体）。", "is_correct": false, "absolute_error": "1.6148832690358783" } ], "excluded_candidates": [ { "rule": "covalent_d_h", "value": "1.003", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "contact": "O6–H5···O14", "d_a": 2.5381167309641217, "h_a": 1.6112620829647795, "angle_deg": 151.49008951468397, "d_h": 1.0029221604890382, "donor_h_bonded": true, "h_acceptor_bonded": false, "limits": "单一计算构象；只测几何量，不据此单独判定氢键强弱或能量。" }, "scales": { "input_nm": 0.6417149429458535, "reasoning_nm": 0.25381167309641217, "reasoning_definition": "给体–受体或氢–受体距离" }, "source": "Altun, Bleda & Trindle, Molecules 26, 2623 (2021), DOI 10.3390/molecules26092623 (SI coordinate tables, pages 3–6)", "license": "CC BY 4.0", "legacy_qa": "HBP001", "input_hashes": { "assets/qa/HBP002-S0005.xyz": "62e9597af2a00d0b598bae83c6bab717330c3e1826839dbe77a5593fb1381f01" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-HBG-FIVE-HN", "family": "hbond_geometry", "family_version": "0.1.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "1.926", "unit": "angstrom", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "linear_assumption", "value": "1.757", "reason": "假设氢键是直线：用 D···A 减去 D–H 键长。", "is_correct": false, "absolute_error": "0.1694779391417903" }, { "label": "B", "rule": "correct", "value": "1.926", "reason": "按指定原子直接计算；成键关系由共价半径规则确认。", "is_correct": true, "absolute_error": "0.0004779391417903" }, { "label": "C", "rule": "donor_acceptor_instead", "value": "2.734", "reason": "量成给体与受体重原子之间的距离，而不是 H···A。", "is_correct": false, "absolute_error": "0.8075220608582097" }, { "label": "D", "rule": "other_acceptor:O10", "value": "3.582", "reason": "量到了另一个杂原子 O10（不是题目指定的受体）。", "is_correct": false, "absolute_error": "1.6555220608582097" } ], "excluded_candidates": [ { "rule": "covalent_d_h", "value": "0.977", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "contact": "O5–H4···N11", "d_a": 2.733916096005874, "h_a": 1.9264779391417903, "angle_deg": 138.2837262864641, "d_h": 0.9767026620215591, "donor_h_bonded": true, "h_acceptor_bonded": false, "limits": "单一计算构象；只测几何量，不据此单独判定氢键强弱或能量。" }, "scales": { "input_nm": 0.590255704250285, "reasoning_nm": 0.2733916096005874, "reasoning_definition": "给体–受体或氢–受体距离" }, "source": "Altun, Bleda & Trindle, Molecules 26, 2623 (2021), DOI 10.3390/molecules26092623 (SI coordinate tables, pages 3–6)", "license": "CC BY 4.0", "legacy_qa": null, "input_hashes": { "assets/qa/HBI002-S0008.xyz": "28c8f4864bf4a7f6aa8bd646c4741a2cacf7817727e4b5cadcb38b9b6ac9b997" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-HBG-FOUR-ANG", "family": "hbond_geometry", 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"reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "contact": "N3–H5···O13", "d_a": 2.747841527453867, "h_a": 2.0088613242332083, "angle_deg": 128.56183570015457, "d_h": 1.0023577704592308, "donor_h_bonded": true, "h_acceptor_bonded": false, "limits": "单一计算构象；只测几何量，不据此单独判定氢键强弱或能量。" }, "scales": { "input_nm": 0.594778270450426, "reasoning_nm": 0.2747841527453867, "reasoning_definition": "给体–受体或氢–受体距离" }, "source": "Altun, Bleda & Trindle, Molecules 26, 2623 (2021), DOI 10.3390/molecules26092623 (SI coordinate tables, pages 3–6)", "license": "CC BY 4.0", "legacy_qa": null, "input_hashes": { "assets/qa/HBI002-S0007.xyz": "5a49f5eb15551f8f1e5683e0b276636df16ee7da35ff673aafb758da5a385c5a" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending 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"rank_shortcuts": null, "checks": { "candidates": [ { "text": "O6–H5···O14 in conformer TWO", "ha": 1.6112620829647795, "angle": 151.49008951468397, "da": 2.5381167309641217, "ok": true, "roles": "hydroxyl oxygen (OH) → carbonyl oxygen (C=O)" }, { "text": "O5–H14···O6 in conformer THREE", "ha": 3.7332128937417965, "angle": 8.966231412268563, "da": 2.7860977064704677, "ok": false, "roles": "hydroxyl oxygen (OH) → carbonyl oxygen (C=O)" }, { "text": "N11–H13···O14 in conformer TWO", "ha": 2.4596413559704184, "angle": 66.77470720092897, "da": 2.260578392801276, "ok": false, "roles": "amide NH2 nitrogen → carbonyl oxygen (C=O)" }, { "text": "N11–H13···O5 in conformer FIVE", "ha": 2.661286497166361, "angle": 83.26276875810629, "da": 2.733916096005874, "ok": false, "roles": "amide NH2 nitrogen → hydroxyl oxygen (OH)" } ], "ha_max": 2.2, "angle_min": 130.0, "margins": { "distance_A": 0.1, "angle_deg": 5.0 }, "limits": "几何判据是题设的操作定义；不据此判断氢键能量或光谱位移。" }, "scales": { "input_nm": 0.37332128937417963, "reasoning_nm": 0.37332128937417963, "reasoning_definition": "候选接触中最大的给体–受体或氢–受体距离" }, "source": "Altun, Bleda & Trindle, Molecules 26, 2623 (2021), DOI 10.3390/molecules26092623 (SI coordinate tables, pages 3–6)", "license": "CC BY 4.0", "legacy_qa": "HBP002", "input_hashes": { "assets/qa/HBP002-S0005.xyz": "62e9597af2a00d0b598bae83c6bab717330c3e1826839dbe77a5593fb1381f01", "assets/qa/HBP002-S0006.xyz": "88532ac09f425ba508e86af0d9ce6e46bcc0b9788d13510501cee6031661e1a9", "assets/qa/HBI002-S0007.xyz": "5a49f5eb15551f8f1e5683e0b276636df16ee7da35ff673aafb758da5a385c5a", "assets/qa/HBI002-S0008.xyz": "28c8f4864bf4a7f6aa8bd646c4741a2cacf7817727e4b5cadcb38b9b6ac9b997" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-HBC-SET2", "family": "hbond_criteria", "family_version": "0.1.0", "ability": "inference", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "O13–H14···N3 in conformer FOUR", "rule": "donor_acceptor_close", "reason": "给体与受体只相距 2.75 Å，但 H···A 3.69 Å、角度 10.2°：氢没有指向受体（只看重原子距离会误选）。", "is_correct": false }, { "label": "B", "value": "O5–H4···N11 in conformer FIVE", "rule": "correct", "reason": "H···A 1.93 Å ≤ 2.2 Å，角度 138.3° ≥ 130°，两项都满足。", "is_correct": true }, { "label": "C", "value": "N3–H4···O13 in conformer FOUR", "rule": "donor_acceptor_close", "reason": "给体与受体只相距 2.75 Å，但 H···A 3.68 Å、角度 18.2°：氢没有指向受体（只看重原子距离会误选）。", "is_correct": false }, { "label": "D", "value": "N7–H8···O6 in conformer THREE", "rule": "donor_acceptor_close", "reason": "给体与受体只相距 2.27 Å，但 H···A 2.46 Å、角度 67.7°：氢没有指向受体（只看重原子距离会误选）。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "candidates": [ { "text": "O5–H4···N11 in conformer FIVE", "ha": 1.9264779391417903, "angle": 138.2837262864641, "da": 2.733916096005874, "ok": true, "roles": "hydroxyl oxygen (OH) → amide NH2 nitrogen" }, { "text": "O13–H14···N3 in conformer FOUR", "ha": 3.6894321704023776, "angle": 10.1625532589682, "da": 2.747841527453867, "ok": false, "roles": "hydroxyl oxygen (OH) → amide NH2 nitrogen" }, { "text": "N3–H4···O13 in conformer FOUR", "ha": 3.6836589337233705, "angle": 18.165762569133243, "da": 2.747841527453867, "ok": false, "roles": "amide NH2 nitrogen → hydroxyl oxygen (OH)" }, { "text": "N7–H8···O6 in conformer THREE", "ha": 2.456895217545917, "angle": 67.6884990970683, "da": 2.2741429044807187, "ok": false, "roles": "amide NH2 nitrogen → carbonyl oxygen (C=O)" } ], "ha_max": 2.2, "angle_min": 130.0, "margins": { "distance_A": 0.1, "angle_deg": 5.0 }, "limits": "几何判据是题设的操作定义；不据此判断氢键能量或光谱位移。" }, "scales": { "input_nm": 0.36894321704023775, "reasoning_nm": 0.36894321704023775, "reasoning_definition": "候选接触中最大的给体–受体或氢–受体距离" }, "source": "Altun, Bleda & Trindle, Molecules 26, 2623 (2021), DOI 10.3390/molecules26092623 (SI coordinate tables, pages 3–6)", "license": "CC BY 4.0", "legacy_qa": null, "input_hashes": { "assets/qa/HBP002-S0005.xyz": "62e9597af2a00d0b598bae83c6bab717330c3e1826839dbe77a5593fb1381f01", "assets/qa/HBP002-S0006.xyz": "88532ac09f425ba508e86af0d9ce6e46bcc0b9788d13510501cee6031661e1a9", "assets/qa/HBI002-S0007.xyz": "5a49f5eb15551f8f1e5683e0b276636df16ee7da35ff673aafb758da5a385c5a", "assets/qa/HBI002-S0008.xyz": "28c8f4864bf4a7f6aa8bd646c4741a2cacf7817727e4b5cadcb38b9b6ac9b997" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-FP-QM7X-7040-D1", "family": "force_path_derivative", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "11.8341", "unit": "eV", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "heavy_atoms_only", "value": "-0.9140", "reason": "只累加重原子，忽略氢原子的受力与位移。", "is_correct": false, "absolute_error": "12.74811242236400" }, { "label": "B", "rule": "trapezoid_energy_estimate", "value": "5.9171", "reason": "按 A 处受力为零的梯形估计给出能量差，而题目问的是 B 处的导数。", "is_correct": false, "absolute_error": "5.91701242236400" }, { "label": "C", "rule": "correct", "value": "11.8341", "reason": "B 处沿给定路径方向的导数 = −Σ F_i(B)·(路径方向位移)；十进制与浮点实现一致。", "is_correct": true, "absolute_error": "0.00001242236400" }, { "label": "D", "rule": "abs_projection_sum", "value": "21.4197", "reason": "逐原子取投影绝对值后相加，丢失相互抵消。", "is_correct": false, "absolute_error": "9.58558757763600" } ], "excluded_candidates": [ { "rule": "sign_convention", "value": "-11.8341", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "magnitude_product", "value": "36.6238", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "decimal_projection_S_eV": "-11.83411242236400", "float_projection_S_eV": -11.834112422364, "derivative_eV": "11.83411242236400", "direction": "A_to_B", "atom_order_consistent": true, "source_ids": [ "Geom-m7040-i1-c1-opt", "Geom-m7040-i1-c1-d1" ], "force_key": "totFOR", "limits": "局部方向导数，不是 E(B)−E(A)，也不证明 A 是 PBE0+MBD 极小点。" }, "scales": { "input_nm": 0.5927426709414718, "reasoning_nm": 0.5927426709414718, "reasoning_definition": "全部原子参与：B 的最大原子间距" }, "source": "QM7-X, Hoja et al., Sci. Data 8, 43 (2021) https://www.nature.com/articles/s41597-021-00812-2 ; data https://zenodo.org/records/4288677", "license": "CC BY 4.0", "legacy_qa": "QNI003", "input_hashes": { "assets/families/force-path/QM7X-7040-c1-d1.json": "75c2853810f15947c69f14211051fe5fd26cb5bd36dd87c3d2111e06e22845e9" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-FP-QM7X-7040-D2", "family": "force_path_derivative", "family_version": "0.1.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "-5.0423", "unit": "eV", "decimals": 4, "tolerance": "0.00005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "-5.0423", "reason": "B 处沿给定路径方向的导数 = −Σ F_i(B)·(路径方向位移)；十进制与浮点实现一致。", "is_correct": true, "absolute_error": "0.00002226459900" }, { "label": "B", "rule": "heavy_atoms_only", "value": "-0.6163", "reason": "只累加重原子，忽略氢原子的受力与位移。", "is_correct": false, "absolute_error": "4.42602226459900" }, { "label": "C", "rule": "abs_projection_sum", "value": "5.4891", "reason": "逐原子取投影绝对值后相加，丢失相互抵消。", "is_correct": false, "absolute_error": "10.53142226459900" }, { "label": "D", "rule": "magnitude_product", "value": "9.5279", "reason": "只乘力与位移的模长，忽略夹角。", "is_correct": false, "absolute_error": "14.57022226459900" } ], "excluded_candidates": [ { "rule": "sign_convention", "value": "5.0423", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "trapezoid_energy_estimate", "value": "-2.5212", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "decimal_projection_S_eV": "-5.04232226459900", "float_projection_S_eV": -5.042322264599, "derivative_eV": "-5.04232226459900", "direction": "B_to_A", "atom_order_consistent": true, "source_ids": [ "Geom-m7040-i1-c1-opt", "Geom-m7040-i1-c1-d2" ], "force_key": "totFOR", "limits": "局部方向导数，不是 E(B)−E(A)，也不证明 A 是 PBE0+MBD 极小点。" }, "scales": { "input_nm": 0.573191656927541, "reasoning_nm": 0.573191656927541, "reasoning_definition": "全部原子参与：B 的最大原子间距" }, "source": "QM7-X, Hoja et al., Sci. Data 8, 43 (2021) https://www.nature.com/articles/s41597-021-00812-2 ; data https://zenodo.org/records/4288677", "license": "CC BY 4.0", "legacy_qa": null, "input_hashes": { "assets/families/force-path/QM7X-7040-c1-d2.json": "7d05f071985a0b6e6b982cc895b9923f6799293eff81490a4fe36a0422ca86e0" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-CAO-COHERENCE", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Mean carrier spacing ≈ 8.2 nm. The coherence length is many times this spacing, as in a conventional weak-coupling BCS superconductor in which each pair overlaps many others.", "rule": "total_gate_density+weak_coupling_bcs", "reason": "数值来自错误做法（用栅极诱导的总密度 |n|（从电中性点算起）求间距，忽略了量子振荡显示真正参与的只是从半填充算起的 n′。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 }, { "label": "B", "value": "Mean carrier spacing ≈ 25.8 nm. The coherence length is many times this spacing, as in a conventional weak-coupling BCS superconductor in which each pair overlaps many others.", "rule": "weak_coupling_bcs", "reason": "数值正确，但结论是原文排除的解释：原文据 ξ 与粒子间距同量级判断为强耦合、接近 BCS-BEC 交叉；弱耦合 BCS 的结论与之相反。（Discussion (p. 8-9): Tc/TF and ξ vs spacing place MA-TBG far from weak-coupling BCS）", "is_correct": false, "plausibility": 3 }, { "label": "C", "value": "Mean carrier spacing ≈ 8.2 nm. The coherence length is only about twice this spacing, so a pair is hardly larger than the distance between carriers: MA-TBG is a strong-coupling superconductor close to the BCS-BEC crossover.", "rule": "total_gate_density", "reason": "结论措辞取自原文，但数值来自错误做法：用栅极诱导的总密度 |n|（从电中性点算起）求间距，忽略了量子振荡显示真正参与的只是从半填充算起的 n′。", "is_correct": false, "plausibility": 3 }, { "label": "D", "value": "Mean carrier spacing ≈ 25.8 nm. The coherence length is only about twice this spacing, so a pair is hardly larger than the distance between carriers: MA-TBG is a strong-coupling superconductor close to the BCS-BEC crossover.", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（Discussion, last paragraph before Summary (p. 9): coherence length of the same order as the inter-particle distance (~26 nm)）。", "is_correct": true, "plausibility": 3 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "cao2018-coherence", "value": 25.819888974716115, "shown": "25.8", "mistake_value": 8.247860988423225, "mistake_rule": "total_gate_density", "decimals": 1, "unit": "nm", "facts": { "E1": "Magnetic field response (p. 5) and Fig. 3e", "E2": "Fig. 1e caption", "E3": "Quantum oscillations (pp. 7-8) and Discussion (p. 8)" }, "paper_conclusion_locator": "Discussion, last paragraph before Summary (p. 9): coherence length of the same order as the inter-particle distance (~26 nm)", "notes": [], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 52, "reasoning_nm": 52, "reasoning_definition": "相干长度 ξGL 与载流子间距（约 26–52 nm）" }, "source": "Cao, Fatemi, Fang, Watanabe, Taniguchi, Kaxiras & Jarillo-Herrero, \"Magic-angle graphene superlattices: a new platform for unconventional superconductivity\", Nature 556, 43 (2018); arXiv:1803.02342v2；证据卡逐条记录原文位置（docs/assets/families/evidence/cao2018-coherence.json）", "license": "arXiv.org perpetual non-exclusive license; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/cao2018-coherence.json": "b817b5a45d705c278c5789ee75fe0d79feb4f169a604dfdcd9e95df84ae67dc9" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-CAO-SQUID", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Effective loop area ≈ 0.092 µm². The loop is roughly a tenth of the device area, so the oscillation comes from SQUID-like superconducting loops around insulating islands: the superconducting state is spatially inhomogeneous on this scale.", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（Methods, Phase-coherent transport (p. 15): S ≈ 0.09 µm² vs ~1 µm² device; Josephson junction arrays around insulating islands）。", "is_correct": true, "plausibility": 3 }, { "label": "B", "value": "Effective loop area ≈ 0.092 µm². The loop is essentially the whole device, so the oscillation shows a single uniform superconducting ring spanning the Hall bar.", "rule": "uniform_whole_device", "reason": "数值正确，但结论是原文排除的解释：算出的面积远小于器件面积，原文据此推断存在绝缘“岛”与不均匀性，不是整个器件一个均匀环。（Methods (p. 15): the area is compared with ~1 µm² and attributed to inhomogeneity）", "is_correct": false, "plausibility": 3 }, { "label": "C", "value": "Effective loop area ≈ 0.184 µm². The loop is essentially the whole device, so the oscillation shows a single uniform superconducting ring spanning the Hall bar.", "rule": "normal_flux_quantum+uniform_whole_device", "reason": "数值来自错误做法（用正常态磁通量子 h/e（量子霍尔用）而不是超导磁通量子 h/2e，面积大了一倍。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 }, { "label": "D", "value": "Effective loop area ≈ 0.184 µm². The loop is roughly a tenth of the device area, so the oscillation comes from SQUID-like superconducting loops around insulating islands: the superconducting state is spatially inhomogeneous on this scale.", "rule": "normal_flux_quantum", "reason": "结论措辞取自原文，但数值来自错误做法：用正常态磁通量子 h/e（量子霍尔用）而不是超导磁通量子 h/2e，面积大了一倍。", "is_correct": false, "plausibility": 3 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "cao2018-squid", "value": 0.09190372659830798, "shown": "0.092", "mistake_value": 0.18380745319661596, "mistake_rule": "normal_flux_quantum", "decimals": 3, "unit": "um^2", "facts": { "E1": "Methods, Phase-coherent transport (pp. 14-15); Extended Data Fig. 1a", "E2": "Methods, Phase-coherent transport (p. 15)", "E3": "Superconductivity in MA-TBG (p. 3)" }, "paper_conclusion_locator": "Methods, Phase-coherent transport (p. 15): S ≈ 0.09 µm² vs ~1 µm² device; Josephson junction arrays around insulating islands", "notes": [], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 1000, "reasoning_nm": 303, "reasoning_definition": "超导环路的等效尺寸 √S（约 0.3 μm）" }, "source": "Cao, Fatemi, Fang, Watanabe, Taniguchi, Kaxiras & Jarillo-Herrero, \"Magic-angle graphene superlattices: a new platform for unconventional superconductivity\", Nature 556, 43 (2018); arXiv:1803.02342v2；证据卡逐条记录原文位置（docs/assets/families/evidence/cao2018-squid.json）", "license": "arXiv.org perpetual non-exclusive license; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/cao2018-squid.json": "eb6f18c907945b5f577d9ab2f0e828db3198ee6d74fa62ecc2c41de610b68a32" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-CAO-PAULI", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Orbital in-plane critical field ≈ 0.12 T. The measured 1.1 T is set by orbital pair breaking: the in-plane field destroys superconductivity through screening currents in the bilayer.", "rule": "perpendicular_formula+orbital_limited", "reason": "数值来自错误做法（套用垂直场的 GL 公式 Φ0/(2πξ²)，忽略了平行场下轨道效应受膜厚 d 限制。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 }, { "label": "B", "value": "Orbital in-plane critical field ≈ 36.54 T. The orbital limit is far above the measured 1.1 T, which lies close to the Pauli limit: in-plane superconductivity is destroyed by Zeeman (paramagnetic) pair breaking, not by orbital currents.", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（Magnetic field response (p. 5): d ≈ 0.6 nm would imply ~36 T; dependence interpreted as paramagnetic pair breaking）。", "is_correct": true, "plausibility": 3 }, { "label": "C", "value": "Orbital in-plane critical field ≈ 36.54 T. The measured 1.1 T is set by orbital pair breaking: the in-plane field destroys superconductivity through screening currents in the bilayer.", "rule": "orbital_limited", "reason": "数值正确，但结论是原文排除的解释：原文指出原子级厚度使轨道极限约 36 T，远高于实测，因而排除轨道机制。（Magnetic field response (p. 5)）", "is_correct": false, "plausibility": 3 }, { "label": "D", "value": "Orbital in-plane critical field ≈ 0.12 T. The orbital limit is far above the measured 1.1 T, which lies close to the Pauli limit: in-plane superconductivity is destroyed by Zeeman (paramagnetic) pair breaking, not by orbital currents.", "rule": "perpendicular_formula", "reason": "结论措辞取自原文，但数值来自错误做法：套用垂直场的 GL 公式 Φ0/(2πξ²)，忽略了平行场下轨道效应受膜厚 d 限制。", "is_correct": false, "plausibility": 3 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "cao2018-pauli", "value": 36.54027408936888, "shown": "36.54", "mistake_value": 0.12171079085630669, "mistake_rule": "perpendicular_formula", "decimals": 2, "unit": "T", "facts": { "E1": "Magnetic field response (p. 5)", "E2": "Magnetic field response (p. 5); Fig. 3e", "E3": "Magnetic field response (p. 5); Fig. 3e", "E4": "Magnetic field response (p. 5)" }, "paper_conclusion_locator": "Magnetic field response (p. 5): d ≈ 0.6 nm would imply ~36 T; dependence interpreted as paramagnetic pair breaking", "notes": [], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 52, "reasoning_nm": 0.6, "reasoning_definition": "双层厚度 d（与 ξ 比较决定平行场轨道极限）" }, "source": "Cao, Fatemi, Fang, Watanabe, Taniguchi, Kaxiras & Jarillo-Herrero, \"Magic-angle graphene superlattices: a new platform for unconventional superconductivity\", Nature 556, 43 (2018); arXiv:1803.02342v2；证据卡逐条记录原文位置（docs/assets/families/evidence/cao2018-pauli.json）", "license": "arXiv.org perpetual non-exclusive license; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/cao2018-pauli.json": "fa9f085763932f45608db318e5c4f63b180519788ed4d1f57c4d18a967e1e81e" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-KER-STRAIN", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Equal-area twist angle ≈ 1.18°. The three directions belong to regions with three different twist angles; each wavelength gives its own local twist directly.", "rule": "three_twist_domains", "reason": "数值正确，但结论是原文排除的解释：三个波长来自同一莫尔晶格的三个方向；原文用一层的单轴异质应变解释，而不是三个转角不同的畴。（Supplement S1; main text p. 2 (single moiré lattice with strain)）", "is_correct": false, "plausibility": 3 }, { "label": "B", "value": "Equal-area twist angle ≈ 1.03°. The wavelengths differ because one layer carries a small uniaxial heterostrain (about 0.7 %; a full fit gives θ ≈ 1.15°); the equal-area estimate stays close to the true twist, whereas any single direction would misjudge it.", "rule": "single_longest_wavelength", "reason": "结论措辞取自原文，但数值来自错误做法：只用最长的一个方向（13.72 nm）代入 λ = a/(2 sin θ/2)，忽略三个方向不等。", "is_correct": false, "plausibility": 3 }, { "label": "C", "value": "Equal-area twist angle ≈ 1.18°. The wavelengths differ because one layer carries a small uniaxial heterostrain (about 0.7 %; a full fit gives θ ≈ 1.15°); the equal-area estimate stays close to the true twist, whereas any single direction would misjudge it.", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（Supplement S1: fit θT = 1.152°, strain 0.68 %; equal-area estimate 1.18°）。", "is_correct": true, "plausibility": 3 }, { "label": "D", "value": "Equal-area twist angle ≈ 1.03°. The three directions belong to regions with three different twist angles; each wavelength gives its own local twist directly.", "rule": "single_longest_wavelength+three_twist_domains", "reason": "数值来自错误做法（只用最长的一个方向（13.72 nm）代入 λ = a/(2 sin θ/2)，忽略三个方向不等。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "kerelsky2019-strain", "value": 1.1804581169071429, "shown": "1.18", "mistake_value": 1.027328758737062, "mistake_rule": "single_longest_wavelength", "decimals": 2, "unit": "degree", "facts": { "E1": "Supplement S1 (strain model), first example", "E2": "Main text p. 2 (Fig. 1d-f discussion)", "E3": "Supplement S1, last paragraph" }, "paper_conclusion_locator": "Supplement S1: fit θT = 1.152°, strain 0.68 %; equal-area estimate 1.18°", "notes": [], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 13.72, "reasoning_nm": 12.2, "reasoning_definition": "莫尔周期（10–14 nm）" }, "source": "Kerelsky et al., \"Maximized electron interactions at the magic angle in twisted bilayer graphene\", Nature 572, 95 (2019); arXiv:1812.08776v2 (\"Magic Angle Spectroscopy\")；证据卡逐条记录原文位置（docs/assets/families/evidence/kerelsky2019-strain.json）", "license": "arXiv.org perpetual non-exclusive license; facts and numbers only", "legacy_qa": null, "input_hashes": { "assets/families/evidence/kerelsky2019-strain.json": "e6b5fd628b81842e5e0fcedb45b0bbb40666ab5fe284e299f47ac53ee4c96188" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-SCH-FLUX", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Expected number of vortices ≈ 28.6. The 26 counted vortices are about twice this expectation, so each vortex must carry only half a flux quantum.", "rule": "fractional_vortices", "reason": "数值正确，但结论是原文排除的解释：原文以 h/2e 计算预期 28.6 个，与 26 个吻合，没有“半磁通涡旋”。（Results: agreement with N = BA/Φ0 for Φ0 = h/2e）", "is_correct": false, "plausibility": 3 }, { "label": "B", "value": "Expected number of vortices ≈ 14.3. The 26 counted vortices agree with this expectation to about 10 %: each vortex carries a single superconducting flux quantum and they form a triangular Abrikosov lattice.", "rule": "normal_flux_quantum", "reason": "结论措辞取自原文，但数值来自错误做法：用 h/e 当作每个涡旋的磁通，预期数目少了一半。", "is_correct": false, "plausibility": 3 }, { "label": "C", "value": "Expected number of vortices ≈ 14.3. The 26 counted vortices are about twice this expectation, so each vortex must carry only half a flux quantum.", "rule": "normal_flux_quantum+fractional_vortices", "reason": "数值来自错误做法（用 h/e 当作每个涡旋的磁通，预期数目少了一半。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 }, { "label": "D", "value": "Expected number of vortices ≈ 28.6. The 26 counted vortices agree with this expectation to about 10 %: each vortex carries a single superconducting flux quantum and they form a triangular Abrikosov lattice.", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（Results, BSCCO paragraph: 26 observed vs 28.6 expected from N = BA/Φ0; FFT lattice constant 0.855 µm ≈ 3.26 mT）。", "is_correct": true, "plausibility": 3 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "schaefermeier2026-flux", "value": 28.62899262628543, "shown": "28.6", "mistake_value": 14.314496313142715, "mistake_rule": "normal_flux_quantum", "decimals": 1, "unit": "", "facts": { "E1": "Results, BSCCO paragraph; Fig. 2 caption", "E2": "Results, BSCCO paragraph (the expected 28.6 implies a 4 µm × 4 µm field of view; the text says \"4 µm²\")", "E3": "Results, BSCCO paragraph; Fig. 2b" }, "paper_conclusion_locator": "Results, BSCCO paragraph: 26 observed vs 28.6 expected from N = BA/Φ0; FFT lattice constant 0.855 µm ≈ 3.26 mT", "notes": [], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 4000, "reasoning_nm": 855, "reasoning_definition": "涡旋晶格常数 a（约 0.86 μm）" }, "source": "Schäfermeier, Sharma et al., \"Quantitative imaging of Abrikosov vortices by scanning quantum magnetometry\", arXiv:2602.13060v2 (2026)；证据卡逐条记录原文位置（docs/assets/families/evidence/schaefermeier2026-flux.json）", "license": "CC BY-NC-ND 4.0; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/schaefermeier2026-flux.json": "88b8e7bd24c19f366112fbde5add261bd2369da51a85da2b7298abb06edd3be6" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-SHA-BAND", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Expected band width ≈ 85.9 nm. Up to about 60 °C the pitch stays essentially constant and the band narrows because the birefringence falls as orientational order decreases; above about 60 °C the red shift of the centre shows the pitch lengthening (weaker twisting).", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（Section 3.5: Δλ decrease attributed to diminishing Δn; red shift above ~60 °C = pitch elongation）。", "is_correct": true, "plausibility": 3 }, { "label": "B", "value": "Expected band width ≈ 592.7 nm. Up to about 60 °C the pitch stays essentially constant and the band narrows because the birefringence falls as orientational order decreases; above about 60 °C the red shift of the centre shows the pitch lengthening (weaker twisting).", "rule": "band_centre_instead", "reason": "结论措辞取自原文，但数值来自错误做法：用平均折射率 ⟨n⟩ 代替双折射 Δn，算出的是反射带中心而不是带宽。", "is_correct": false, "plausibility": 1 }, { "label": "C", "value": "Expected band width ≈ 592.7 nm. The band narrows because the helical pitch shortens on heating, and the late red shift comes from a rise of the average refractive index.", "rule": "band_centre_instead+pitch_shortens", "reason": "数值来自错误做法（用平均折射率 ⟨n⟩ 代替双折射 Δn，算出的是反射带中心而不是带宽。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 }, { "label": "D", "value": "Expected band width ≈ 85.9 nm. The band narrows because the helical pitch shortens on heating, and the late red shift comes from a rise of the average refractive index.", "rule": "pitch_shortens", "reason": "数值正确，但结论是原文排除的解释：中心在 20–60 °C 几乎不动，说明螺距基本不变；带宽变窄来自 Δn 下降，而非螺距变短。（Section 3.5）", "is_correct": false, "plausibility": 3 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "shaban2024-band", "value": 85.92224391975854, "shown": "85.9", "mistake_value": 592.72146280845, "mistake_rule": "band_centre_instead", "decimals": 1, "unit": "nm", "facts": { "E1": "Materials 2.1; Section 3.5", "E2": "Section 2.2", "E3": "Section 3.5; Fig. 9", "E4": "Section 3.5; Fig. 9c" }, "paper_conclusion_locator": "Section 3.5: Δλ decrease attributed to diminishing Δn; red shift above ~60 °C = pitch elongation", "notes": [], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 355, "reasoning_nm": 355, "reasoning_definition": "螺距 p（约 0.36 μm）" }, "source": "Shaban et al., \"Overlooked Ionic Contribution of a Chiral Dopant in Cholesteric Liquid Crystals\", Materials 17, 5080 (2024), doi:10.3390/ma17205080 (Europe PMC PMC11509098)；证据卡逐条记录原文位置（docs/assets/families/evidence/shaban2024-band.json）", "license": "CC BY 4.0; facts and numbers only", "legacy_qa": null, "input_hashes": { "assets/families/evidence/shaban2024-band.json": "9dc14ca6eb21eec10b0254530d74ce67873ab7d45d340f3ff9b2caff2bb10638" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-DIN-HTP", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "|HTP(LRCD)| / HTP(RRCD) ≈ 0.90. LRCD twists the host only about three quarters as strongly; as enantiomers the two have the same intrinsic |HTP|, so the deficit reflects the lower enantiomeric excess of LRCD, inherited from L-sorbitol that contains some D-sorbitol.", "rule": "concentration_ignored", "reason": "结论措辞取自原文，但数值来自错误做法：只比较两个反射波长（λR/λL），忽略两种涂层的掺杂浓度不同。", "is_correct": false, "plausibility": 3 }, { "label": "B", "value": "|HTP(LRCD)| / HTP(RRCD) ≈ 0.76. LRCD twists the host only about three quarters as strongly; as enantiomers the two have the same intrinsic |HTP|, so the deficit reflects the lower enantiomeric excess of LRCD, inherited from L-sorbitol that contains some D-sorbitol.", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（Results, last paragraph: ratio of apparent HTPs 76 %, in agreement with the ee from optical rotation）。", "is_correct": true, "plausibility": 3 }, { "label": "C", "value": "|HTP(LRCD)| / HTP(RRCD) ≈ 0.90. LRCD and RRCD are not true mirror images but diastereomers, so their intrinsic twisting powers differ; enantiomeric purity plays no role.", "rule": "concentration_ignored+not_enantiomers", "reason": "数值来自错误做法（只比较两个反射波长（λR/λL），忽略两种涂层的掺杂浓度不同。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 }, { "label": "D", "value": "|HTP(LRCD)| / HTP(RRCD) ≈ 0.76. LRCD and RRCD are not true mirror images but diastereomers, so their intrinsic twisting powers differ; enantiomeric purity plays no role.", "rule": "not_enantiomers", "reason": "数值正确，但结论是原文排除的解释：两者 NMR 与质量完全相同，原文确认为对映体；差异来自对映体过量。（Results (identical NMR, same mass; enantiomeric relationship)）", "is_correct": false, "plausibility": 3 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "dinc2024-htp", "value": 0.755357142857143, "shown": "0.76", "mistake_value": 0.9, "mistake_rule": "concentration_ignored", "decimals": 2, "unit": "", "facts": { "E1": "Results (Fig. 3)", "E2": "Results (Fig. 3)", "E3": "Results; Fig. 1; ESI Fig. S6-S8", "E4": "Results (optical rotation)" }, "paper_conclusion_locator": "Results, last paragraph: ratio of apparent HTPs 76 %, in agreement with the ee from optical rotation", "notes": [ "用原文给出的浓度直接算出的 HTP 绝对值为 42.6 与 56.5 μm⁻¹，比原文的 −48 与 +63 μm⁻¹ 都低约 11%（原文未说明换算）；本题只用两者的比值（0.755，原文 76%）。" ], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 419, "reasoning_nm": 419, "reasoning_definition": "螺距 p = λ/⟨n⟩（约 0.38–0.42 μm）" }, "source": "Dinc, Kragt, Schenning & Lub, \"An L-isosorbide-based reactive chiral dopant with high helical twisting power for cholesteric liquid crystal polymers reflecting left-handed circularly polarized light\", Org. Chem. Front. (2024), doi:10.1039/d4qo01672f (Europe PMC PMC11492181)；证据卡逐条记录原文位置（docs/assets/families/evidence/dinc2024-htp.json）", "license": "CC BY 3.0; facts and numbers only", "legacy_qa": null, "input_hashes": { "assets/families/evidence/dinc2024-htp.json": "b9e62536bdf8c4a34b88ebb91bec03ccc5c228d7026e96da6d69f6ce5910d30d" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-ALT-OHSHIFT", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "d(TWO) - d(FIVE) ≈ -0.315 Å. TWO has the shorter donor-acceptor contact and an O-H red shift of about 750 cm^-1 against about 265 cm^-1 for FIVE: the OH···O= bond in TWO is the stronger hydrogen bond.", "rule": "hydrogen_acceptor_instead", "reason": "结论措辞取自原文，但数值来自错误做法：量成 H···受体距离之差，而不是给体–受体（重原子）距离之差。", "is_correct": false, "plausibility": 3 }, { "label": "B", "value": "d(TWO) - d(FIVE) ≈ -0.196 Å. FIVE has the stronger hydrogen bond, because nitrogen is a better hydrogen-bond acceptor than a carbonyl oxygen; the frequency shifts do not compare bond strengths.", "rule": "nitrogen_better_acceptor", "reason": "数值正确，但结论是原文排除的解释：原文以 O–H 红移和局部力常数判定 TWO 的 OH···O= 更强，FIVE 的 OH···N 较弱。（OH mode discussion; Figure 9 ranking）", "is_correct": false, "plausibility": 3 }, { "label": "C", "value": "d(TWO) - d(FIVE) ≈ -0.196 Å. TWO has the shorter donor-acceptor contact and an O-H red shift of about 750 cm^-1 against about 265 cm^-1 for FIVE: the OH···O= bond in TWO is the stronger hydrogen bond.", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（OH mode discussion (TWO 3087, FIVE 3571); local force constants TWO > ELEVEN > FIVE; X···Y distances 2.538 vs 2.631 Å）。", "is_correct": true, "plausibility": 3 }, { "label": "D", "value": "d(TWO) - d(FIVE) ≈ -0.315 Å. FIVE has the stronger hydrogen bond, because nitrogen is a better hydrogen-bond acceptor than a carbonyl oxygen; the frequency shifts do not compare bond strengths.", "rule": "hydrogen_acceptor_instead+nitrogen_better_acceptor", "reason": "数值来自错误做法（量成 H···受体距离之差，而不是给体–受体（重原子）距离之差。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "altun2021-ohshift", "value": -0.19579936504175244, "shown": "-0.196", "mistake_value": -0.31521585617701087, "mistake_rule": "hydrogen_acceptor_instead", "decimals": 3, "unit": "angstrom", "facts": { "E1": "SI coordinates, system TWO; main text Fig. 2", "E2": "SI coordinates, system FIVE; main text Fig. 2", "E3": "Vibrational spectra, OH mode (Table 3 discussion)" }, "paper_conclusion_locator": "OH mode discussion (TWO 3087, FIVE 3571); local force constants TWO > ELEVEN > FIVE; X···Y distances 2.538 vs 2.631 Å", "notes": [ "正文列出 TWO、FIVE、ELEVEN 的 X···Y 距离为 2.538、2.631、2.617 Å；SI 坐标与 SI 图注给出 FIVE 的 O···N 为 2.735 Å（坐标算得 2.734 Å），TWO 为 2.538 Å 一致。本题以 SI 坐标为准，结论（TWO 更短、更强）不受影响。" ], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 0.45, "reasoning_nm": 0.26, "reasoning_definition": "给体–受体距离（约 0.25–0.26 nm）" }, "source": "Altun, Bleda & Trindle, \"Hydrogen Bonding in 3-hydroxy-2-butenamide and related isomers\", Molecules 26, 2623 (2021), doi:10.3390/molecules26092623；证据卡逐条记录原文位置（docs/assets/families/evidence/altun2021-ohshift.json）", "license": "CC BY 4.0; facts and numbers only; SI coordinates copied unchanged", "legacy_qa": "HBI001", "input_hashes": { "assets/qa/HBP002-S0005.xyz": "62e9597af2a00d0b598bae83c6bab717330c3e1826839dbe77a5593fb1381f01", "assets/qa/HBI002-S0008.xyz": "28c8f4864bf4a7f6aa8bd646c4741a2cacf7817727e4b5cadcb38b9b6ac9b997", "assets/families/evidence/altun2021-ohshift.json": "addbf162979f4a00c7fc582aa196f8710dddf0fc2161bc6ead4b021f4edb08cb" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-ALT-NHO", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "d(ONE) - d(ELEVEN) ≈ 0.204 Å. ELEVEN has the stronger NH···O= bond: its N···O contact is shorter, its NH2 stretches split about twice as much, and its critical point shows partial covalent character; the same bond type differs in strength with geometry.", "rule": "hydrogen_acceptor_instead", "reason": "结论措辞取自原文，但数值来自错误做法：量成 H···O 距离之差，而不是给体–受体（N···O）距离之差。", "is_correct": false, "plausibility": 3 }, { "label": "B", "value": "d(ONE) - d(ELEVEN) ≈ 0.204 Å. The two bonds are equally strong because they are the same type (NH···O=); the differences in distance and spectra are incidental.", "rule": "hydrogen_acceptor_instead+same_type_same_strength", "reason": "数值来自错误做法（量成 H···O 距离之差，而不是给体–受体（N···O）距离之差。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 }, { "label": "C", "value": "d(ONE) - d(ELEVEN) ≈ 0.126 Å. The two bonds are equally strong because they are the same type (NH···O=); the differences in distance and spectra are incidental.", "rule": "same_type_same_strength", "reason": "数值正确，但结论是原文排除的解释：原文明确把 ELEVEN 更大的 NH 伸缩分裂归因于更短的 N···O 距离，强度排序 ELEVEN > ONE。（NH2 modes; Figure 9 ranking）", "is_correct": false, "plausibility": 3 }, { "label": "D", "value": "d(ONE) - d(ELEVEN) ≈ 0.126 Å. ELEVEN has the stronger NH···O= bond: its N···O contact is shorter, its NH2 stretches split about twice as much, and its critical point shows partial covalent character; the same bond type differs in strength with geometry.", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（NH2 modes: larger shift in ELEVEN attributed to the shorter N···O distance; AIM: H < 0 only for TWO, FIVE, ELEVEN）。", "is_correct": true, "plausibility": 3 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "altun2021-nho", "value": 0.12571406634652726, "shown": "0.126", "mistake_value": 0.20410987495867183, "mistake_rule": "hydrogen_acceptor_instead", "decimals": 3, "unit": "angstrom", "facts": { "E1": "SI coordinates, system ONE; main text Fig. 1", "E2": "SI coordinates, system ELEVEN; main text Fig. 5", "E3": "Vibrational spectra, NH2 modes", "E4": "AIM results (Table 2 discussion)" }, "paper_conclusion_locator": "NH2 modes: larger shift in ELEVEN attributed to the shorter N···O distance; AIM: H < 0 only for TWO, FIVE, ELEVEN", "notes": [ "SI 中 ELEVEN 表下标注 N···O = 2.617 Å（正文同），但 SI 坐标算得 2.664 Å；ONE 的 2.789 Å 与坐标一致。本题以坐标为准，结论（ELEVEN 更短）不受影响。" ], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 0.5, "reasoning_nm": 0.27, "reasoning_definition": "N···O 给体–受体距离（约 0.27–0.28 nm）" }, "source": "Altun, Bleda & Trindle, \"Hydrogen Bonding in 3-hydroxy-2-butenamide and related isomers\", Molecules 26, 2623 (2021), doi:10.3390/molecules26092623；证据卡逐条记录原文位置（docs/assets/families/evidence/altun2021-nho.json）", "license": "CC BY 4.0; facts and numbers only; SI coordinates copied unchanged", "legacy_qa": "HBI002", "input_hashes": { "assets/families/evidence/altun2021-ONE.xyz": "dc4ca549a8a6160f52f28879a51a3011e5e5dcfbf75f7eec2a4514b8ad776656", "assets/families/evidence/altun2021-ELEVEN.xyz": "1ef4e30d8ba378dc27e922186f51ee669c23e246172768d34bbf158409091b84", "assets/families/evidence/altun2021-nho.json": "3bc8a8d3eec13bc25c9014911cb65493e0c05ba94db8c052baf8f392d45b8524" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-KER-NEMATIC", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "An asymmetric STM tip: the anisotropy is an imaging artefact that does not depend on the electronic states.", "rule": "tip_artefact", "reason": "与 E3、E4 矛盾：针尖假象与能量、掺杂无关，解释不了破缺集中在费米能并在关联态增强。（Fig. 5 discussion）", "is_correct": false }, { "label": "B", "value": "Electronic nematicity driven by the states at the Fermi level: strain only selects a direction, while the size of the C3 breaking follows the Fermi level and grows in the correlated state.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Fig. 5 discussion: Fermi-surface driven breaking of C3, possible nematic order）。", "is_correct": true }, { "label": "C", "value": "Heterostrain alone: a fixed lattice distortion breaks C3 by the same amount at every energy and doping.", "rule": "strain_only", "reason": "与 E3、E4 矛盾：应变是固定的晶格畸变，不会让最强破缺随费米能移动。（Fig. 5 discussion: some breaking expected from strain, but maximum at the Fermi level）", "is_correct": false }, { "label": "D", "value": "A charge density wave that breaks translational symmetry has been established in these maps, and it causes the C3 breaking.", "rule": "overreach_density_wave", "reason": "与 E5 矛盾：原文明确说平移对称破缺仍未确定，因样品不均匀无法做傅里叶分析。（Fig. 5 discussion: translational symmetry breaking remains an open question）", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "kerelsky2019-nematic", "contradicted_by": { "paper_conclusion": [], "strain_only": [ "E3", "E4" ], "tip_artefact": [ "E3", "E4" ], "overreach_density_wave": [ "E5" ] }, "facts": { "E1": "Main text p. 3", "E2": "Fig. 5d discussion", "E3": "Fig. 5d and its discussion", "E4": "Fig. 5e and its discussion", "E5": "Fig. 5 discussion; Supplement S6-S7" }, "paper_conclusion_locator": "Fig. 5 discussion: Fermi-surface driven breaking of C3, possible nematic order", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 12.8, "reasoning_nm": 12.8, "reasoning_definition": "莫尔晶胞（1.10° 时约 13 nm）" }, "source": "Kerelsky et al., \"Maximized electron interactions at the magic angle in twisted bilayer graphene\", Nature 572, 95 (2019); arXiv:1812.08776v2 (\"Magic Angle Spectroscopy\")；证据卡逐条记录原文位置（docs/assets/families/evidence/kerelsky2019-nematic.json）", "license": "arXiv.org perpetual non-exclusive license; facts and numbers only", "legacy_qa": null, "input_hashes": { "assets/families/evidence/kerelsky2019-nematic.json": "75b75982b068d5c6508e6bbf59b12097dcb786949d8bc0625fca02e535b4c0b2" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-COT-BEND", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Ferromagnetic domains of a magnetic impurity phase in the crystal.", "rule": "magnetic_domains", "reason": "与 E2 矛盾：磁畴是样品的固有磁结构，不会因轻微倾转改变位置。（Results (bend-contour test)）", "is_correct": false }, { "label": "B", "value": "Vortex-free Meissner domains of an intermediate (type-1.5) superconducting state.", "rule": "meissner_domains", "reason": "与 E2、E3 矛盾：磁性的无涡旋畴不会随样品轻微倾转而移动，也不会被涡旋穿越。（Introduction and Results: no stripes or gossamer patterns; conventional type-II behaviour）", "is_correct": false }, { "label": "C", "value": "Bend contours: diffraction contrast where local bending of the thin crystal meets the Bragg condition; they hide vortices but do not change the vortex lattice.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Results: bend contours due to diffraction contrast; crossing curves confirm they do not affect the lattice）。", "is_correct": true }, { "label": "D", "value": "Lines of strong pinning centres that hold the vortices in place.", "rule": "pinning_lines", "reason": "与 E2、E3 矛盾：钉扎线是固定缺陷，不随倾转移动，且会阻止涡旋在区域间移动。（Results: no vortex pinning except at the edge）", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "cottet2014-bend", "contradicted_by": { "paper_conclusion": [], "meissner_domains": [ "E2", "E3" ], "pinning_lines": [ "E2", "E3" ], "magnetic_domains": [ "E2" ] }, "facts": { "E1": "Results (Fig. 3)", "E2": "Results (Fig. 3, dashed rectangles)", "E3": "Results (Fig. 5B discussion)", "E4": "Results (Fig. 5A)" }, "paper_conclusion_locator": "Results: bend contours due to diffraction contrast; crossing curves confirm they do not affect the lattice", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 5000, "reasoning_nm": 451, "reasoning_definition": "涡旋间距（117.3 G 时约 0.45 μm）" }, "source": "Cottet, Cantoni, Mansart, Alexander, Hébert, Zhigadlo, Karpinski & Carbone, \"Quantitative imaging of flux vortices in type-II superconductor MgB2 using Cryo-Lorentz Transmission Electron Microscopy\", arXiv:1401.4062v1 (2014)；证据卡逐条记录原文位置（docs/assets/families/evidence/cottet2014-bend.json）", "license": "arXiv.org perpetual non-exclusive license; facts and numbers only", "legacy_qa": null, "input_hashes": { "assets/families/evidence/cottet2014-bend.json": "b3a029a40a8c7cf759dd341b5ca902518447a93fe770bb7a160f6ee212a4fdc8" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-SHA-IONS", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Any chiral dopant dissociates into ions in E44, whichever its handedness.", "rule": "any_chiral_dopant", "reason": "与 E2 矛盾：S5011 同为手性剂，却几乎不增加离子。（Section 3.2: S5011 adds no appreciable ions）", "is_correct": false }, { "label": "B", "value": "The right-handed helical order itself generates or traps the ions.", "rule": "right_handed_helix", "reason": "与 E3 矛盾：外消旋混合物没有净螺旋，却与同剂量 R5011 相同，说明不是手性结构所致。（Section 3.3: racemic blends behave like R5011-only samples）", "is_correct": false }, { "label": "C", "value": "The ions come from the cell (alignment layers and electrodes), and the cell geometry controls them.", "rule": "cell_origin", "reason": "与 E1、E4 矛盾：两种盒子结果相同，且离子随 R5011 浓度线性增加，来源不是盒子。（Section 3.4: cell mode inoperative）", "is_correct": false }, { "label": "D", "value": "Impurity ions carried by this batch of R5011 (from manufacture or later contamination or degradation), unrelated to its handedness.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Section 3.3 and Conclusions: R5011 as received contained more impurity ions; handedness not associated with the ionic response）。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "shaban2024-ions", "contradicted_by": { "paper_conclusion": [], "right_handed_helix": [ "E3" ], "any_chiral_dopant": [ "E2" ], "cell_origin": [ "E1", "E4" ] }, "facts": { "E1": "Section 3.2; Fig. 4c, 5a", "E2": "Section 3.2; Fig. 4d, 5d", "E3": "Section 3.3; Fig. 7", "E4": "Section 3.4; Fig. 8", "E5": "Section 3.5; Fig. 9" }, "paper_conclusion_locator": "Section 3.3 and Conclusions: R5011 as received contained more impurity ions; handedness not associated with the ionic response", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 355, "reasoning_nm": 355, "reasoning_definition": "螺距 p（约 0.36 μm；离子问题的结构背景）" }, "source": "Shaban et al., \"Overlooked Ionic Contribution of a Chiral Dopant in Cholesteric Liquid Crystals\", Materials 17, 5080 (2024), doi:10.3390/ma17205080 (Europe PMC PMC11509098)；证据卡逐条记录原文位置（docs/assets/families/evidence/shaban2024-ions.json）", "license": "CC BY 4.0; facts and numbers only", "legacy_qa": null, "input_hashes": { "assets/families/evidence/shaban2024-ions.json": "874a2a72b48d742c6806399d7099e8802568ff3b4234c5b503f4fe79fe8ee712" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-ALT-THREE", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "No hydrogen bond: the O···O contact is repulsive, and a bond path with a critical point is not enough on its own to establish a hydrogen bond.", "rule": "correct", "reason": "与全部事实一致，即原文结论（AIM and NCI sections: THREE has a repulsive O···O interaction despite the density at the BCP）。", "is_correct": true }, { "label": "B", "value": "A strong hydrogen bond, since the density at the critical point is appreciable.", "rule": "strong_hbond_from_density", "reason": "与 E2、E3、E4 矛盾：没有红移、成环振动最软，与强氢键的预期全部相反。（NCI section; OH mode; CCC bend）", "is_correct": false }, { "label": "C", "value": "A partly covalent O-O interaction.", "rule": "covalent_oo", "reason": "与 E1、E2 矛盾：拉普拉斯量为正，表明是闭壳层相互作用，不是共价作用。（AIM section: positive Laplacian = closed-shell interaction）", "is_correct": false }, { "label": "D", "value": "A weak O-H···O hydrogen bond, proved by the bond path and its critical point.", "rule": "weak_hbond_from_bcp", "reason": "与 E2、E3 矛盾：NCI 为排斥，且 O–H 伸缩没有红移，键径本身不能证明氢键。（NCI section; OH mode）", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "altun2021-three", "contradicted_by": { "paper_conclusion": [], "weak_hbond_from_bcp": [ "E2", "E3" ], "strong_hbond_from_density": [ "E2", "E3", "E4" ], "covalent_oo": [ "E1", "E2" ] }, "facts": { "E1": "AIM results (Table 2 discussion; Fig. 6c)", "E2": "NCI results (Fig. 7)", "E3": "Vibrational spectra, OH mode", "E4": "Vibrational spectra, CCC bend" }, "paper_conclusion_locator": "AIM and NCI sections: THREE has a repulsive O···O interaction despite the density at the BCP", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 0.45, "reasoning_nm": 0.26, "reasoning_definition": "两个 O 之间的距离（约 0.26 nm）" }, "source": "Altun, Bleda & Trindle, \"Hydrogen Bonding in 3-hydroxy-2-butenamide and related isomers\", Molecules 26, 2623 (2021), doi:10.3390/molecules26092623；证据卡逐条记录原文位置（docs/assets/families/evidence/altun2021-three.json）", "license": "CC BY 4.0; facts and numbers only; SI coordinates copied unchanged", "legacy_qa": null, "input_hashes": { "assets/families/evidence/altun2021-three.json": "78b3d0c24b58362bb1162dc47185b1a8f40d6a9151203c89821232ee1036296f" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-CAO-POCKETS", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "A doubled unit cell from strain or a charge density wave, which halves the filling factors of the ordinary single-particle bands.", "rule": "cell_doubling", "reason": "与 E1 矛盾：晶胞加倍要求事先破缺自旋或谷简并，但从电中性点和 −ns 出发的扇仍是四重简并。（Quantum oscillations (p. 7): would require spin or valley degeneracy to be broken a priori）", "is_correct": false }, { "label": "B", "value": "Small Fermi pockets of quasiparticles counted from the half-filling correlated insulator, with half the usual degeneracy; the carriers above the superconducting dome are only |n| - ns/2.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Quantum oscillations (p. 8): small Fermi surfaces from the correlated insulating state; halved degeneracy）。", "is_correct": true }, { "label": "C", "value": "Fractional Landau fans of the Hofstadter butterfly of the moiré superlattice.", "rule": "hofstadter_butterfly", "reason": "与 E3 矛盾：Hofstadter 分形通常要 10 T 以上才明显，而这个扇在约 1 T 就出现。（Quantum oscillations (p. 7): Hofstadter features need fields > 10 T）", "is_correct": false }, { "label": "D", "value": "The ordinary single-particle Fermi surface of all |n| carriers, with the usual four-fold degeneracy.", "rule": "large_fermi_surface", "reason": "与 E4 矛盾：半填充附近测得 M = 2，面积随 |n| − ns/2 变化，不是全部载流子的大费米面。（Quantum oscillations (p. 8): M = 2 near the correlated state）", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "cao2018-fermi-pockets", "contradicted_by": { "paper_conclusion": [], "hofstadter_butterfly": [ "E3" ], "cell_doubling": [ "E1" ], "large_fermi_surface": [ "E4" ] }, "facts": { "E1": "Quantum oscillations (p. 6); Fig. 5a", "E2": "Quantum oscillations (pp. 6-7); Fig. 5a", "E3": "Quantum oscillations (p. 7)", "E4": "Quantum oscillations (p. 8); Fig. 5d", "E5": "Quantum oscillations (p. 7); Extended Data Fig. 2" }, "paper_conclusion_locator": "Quantum oscillations (p. 8): small Fermi surfaces from the correlated insulating state; halved degeneracy", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 13.4, "reasoning_nm": 13.4, "reasoning_definition": "莫尔晶胞（1.05° 时约 13 nm）" }, "source": "Cao, Fatemi, Fang, Watanabe, Taniguchi, Kaxiras & Jarillo-Herrero, \"Magic-angle graphene superlattices: a new platform for unconventional superconductivity\", Nature 556, 43 (2018); arXiv:1803.02342v2；证据卡逐条记录原文位置（docs/assets/families/evidence/cao2018-fermi-pockets.json）", "license": "arXiv.org perpetual non-exclusive license; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/cao2018-fermi-pockets.json": "66a890fa2629c567314c107dadf95204f14313686e1b749c27a1b22009307ede" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-KER-BANDWIDTH", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "The 55 meV vHs splitting at 1.1° is an artefact of heterostrain and does not reflect the band structure.", "rule": "strain_artefact", "reason": "与 E4 矛盾：不同应变的样品劈裂相近，紧束缚模型也能重现，排除应变假象。（Supplement S4: similar splitting at different strain; reproduced by tight binding）", "is_correct": false }, { "label": "B", "value": "Phonon-mediated pairing, so correlated states follow the largest density of states, which occurs where the peaks merge (about 0.8°).", "rule": "phonon_dos_maximum", "reason": "与 E3 矛盾：态密度最大处在两峰几乎合并的 0.79°，而超导出现在约 1.1°。（Discussion (p. 7): phonon scenarios favour maximal DOS; observed at ~1.1°）", "is_correct": false }, { "label": "C", "value": "The bandwidth of each individual vHs is smallest near 1.1°, so the ratio of Coulomb repulsion to bandwidth (U/t) is largest there, favouring electronic rather than phonon-driven pairing.", "rule": "correct", "reason": "与全部事实一致，即原文结论（p. 4 and Discussion (p. 7): width minimized near 1.10°; superconductivity where U/t is largest）。", "is_correct": true }, { "label": "D", "value": "The two vHs peaks merge into a single density-of-states maximum at the superconducting angle.", "rule": "vhs_merger", "reason": "与 E1 矛盾：1.10° 时两峰仍相距约 55 meV，并未合并。（p. 3: two distinct peaks 55 meV apart at 1.10°）", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "kerelsky2019-bandwidth", "contradicted_by": { "paper_conclusion": [], "vhs_merger": [ "E1" ], "phonon_dos_maximum": [ "E3" ], "strain_artefact": [ "E4" ] }, "facts": { "E1": "p. 3-4; Fig. 2a, 2d", "E2": "p. 4; Fig. 2c, 2e", "E3": "Introduction; p. 4 (the angle where superconductivity is observed)", "E4": "Supplement S3-S4" }, "paper_conclusion_locator": "p. 4 and Discussion (p. 7): width minimized near 1.10°; superconductivity where U/t is largest", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 12.8, "reasoning_nm": 12.8, "reasoning_definition": "莫尔晶胞（1.10° 时约 13 nm）" }, "source": "Kerelsky et al., \"Maximized electron interactions at the magic angle in twisted bilayer graphene\", Nature 572, 95 (2019); arXiv:1812.08776v2 (\"Magic Angle Spectroscopy\")；证据卡逐条记录原文位置（docs/assets/families/evidence/kerelsky2019-bandwidth.json）", "license": "arXiv.org perpetual non-exclusive license; facts and numbers only", "legacy_qa": null, "input_hashes": { "assets/families/evidence/kerelsky2019-bandwidth.json": "d9acdb5c47ca0b04486d28a3e4aff05ff37b2a27e3d758375977fe6b32aa4d05" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-KER-GAP", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "A single-particle band gap of the moiré bands, present whatever the filling.", "rule": "single_particle_gap", "reason": "与 E1、E2 矛盾：单粒子带隙与填充无关，应在电中性时也存在，但只有 vHs 到达费米能时才出现。（p. 5）", "is_correct": false }, { "label": "B", "value": "The same gap that transport measures, with the same size, so transport fully captures it.", "rule": "same_as_transport", "reason": "与 E3 矛盾：STM 能隙明显大于输运激活能（原文归因于输运中的无序平均）。（p. 5: STM gap bigger than the transport activation energy）", "is_correct": false }, { "label": "C", "value": "An artefact of band bending induced by the STM tip.", "rule": "tip_band_bending", "reason": "与 E4 矛盾：针尖诱导的能带弯曲只在大转角、态密度小时明显，在这些小转角可忽略。（Supplement S4）", "is_correct": false }, { "label": "D", "value": "A many-body (correlation) gap: it opens only when the flat-band vHs is at the Fermi level, and it is the spectroscopic counterpart of the half-filling insulator, smaller in transport because of disorder averaging.", "rule": "correct", "reason": "与全部事实一致，即原文结论（p. 5: emergence only at the Fermi level is direct evidence of many-body character）。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "kerelsky2019-gap", "contradicted_by": { "paper_conclusion": [], "single_particle_gap": [ "E1", "E2" ], "tip_band_bending": [ "E4" ], "same_as_transport": [ "E3" ] }, "facts": { "E1": "p. 5; Fig. 3b-c", "E2": "Fig. 3a-b", "E3": "p. 5", "E4": "Supplement S4" }, "paper_conclusion_locator": "p. 5: emergence only at the Fermi level is direct evidence of many-body character", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 12.8, "reasoning_nm": 12.8, "reasoning_definition": "莫尔晶胞（约 13 nm）" }, "source": "Kerelsky et al., \"Maximized electron interactions at the magic angle in twisted bilayer graphene\", Nature 572, 95 (2019); arXiv:1812.08776v2 (\"Magic Angle Spectroscopy\")；证据卡逐条记录原文位置（docs/assets/families/evidence/kerelsky2019-gap.json）", "license": "arXiv.org perpetual non-exclusive license; facts and numbers only", "legacy_qa": null, "input_hashes": { "assets/families/evidence/kerelsky2019-gap.json": "2c78e17acef1fdab232ef22f96d21f2a4a5e749152802033e02f84eedf2ffae2" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-COT-LATTICE", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "MgB2 behaves as a conventional type-II superconductor that tends to a triangular Abrikosov lattice; the earlier stripe patterns more likely came from imperfect surfaces.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Conclusion: prototypical type-II; patterns linked to sample preparation）。", "is_correct": true }, { "label": "B", "value": "The vortices prefer a square lattice, which is the low-energy arrangement in MgB2.", "rule": "square_ground_state", "reason": "与 E3 矛盾：由实测间距算出的相互作用能，三角排列始终低于正方排列。（Results; Fig. 5C）", "is_correct": false }, { "label": "C", "value": "MgB2 is a \"type-1.5\" superconductor whose vortices cluster into stripes and gossamer patterns at low field.", "rule": "type_one_point_five", "reason": "与 E1 矛盾：全部磁场下都没有看到条纹或蛛丝状图样。（Abstract; Introduction）", "is_correct": false }, { "label": "D", "value": "Strong pinning throughout the crystal freezes a disordered vortex glass everywhere.", "rule": "bulk_pinning", "reason": "与 E2、E4 矛盾：畸变和钉扎只在样品边缘，其余区域涡旋可移动且有序度随场增加。（Results: no pinning except at the edge）", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "cottet2014-lattice", "contradicted_by": { "paper_conclusion": [], "type_one_point_five": [ "E1" ], "square_ground_state": [ "E3" ], "bulk_pinning": [ "E2", "E4" ] }, "facts": { "E1": "Abstract; Conclusion", "E2": "Results; Fig. 5A", "E3": "Results; Fig. 5C", "E4": "Results; Fig. 4 bottom right" }, "paper_conclusion_locator": "Conclusion: prototypical type-II; patterns linked to sample preparation", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 5000, "reasoning_nm": 451, "reasoning_definition": "涡旋间距（117.3 G 时约 0.45 μm）" }, "source": "Cottet, Cantoni, Mansart, Alexander, Hébert, Zhigadlo, Karpinski & Carbone, \"Quantitative imaging of flux vortices in type-II superconductor MgB2 using Cryo-Lorentz Transmission Electron Microscopy\", arXiv:1401.4062v1 (2014)；证据卡逐条记录原文位置（docs/assets/families/evidence/cottet2014-lattice.json）", "license": "arXiv.org perpetual non-exclusive license; facts and numbers only", "legacy_qa": null, "input_hashes": { "assets/families/evidence/cottet2014-lattice.json": "811309794a3c0f20f86e74c651baeae2a8a7a137104ac97612521dca4e9aac40" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-ALT-STABILITY", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Species without any hydrogen bond are always the least stable ones.", "rule": "no_hbond_least_stable", "reason": "与 E1 矛盾：有 CH···OH 接触的 NINE（+91）比完全没有氢键的 THREE（+62）还高。（Table 1）", "is_correct": false }, { "label": "B", "value": "Relative stability is a property of the whole molecule and is not explained by the strength of the local hydrogen bond alone.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Results after Table 1: stability not simply explained by local H bonding）。", "is_correct": true }, { "label": "C", "value": "The stronger the local hydrogen bond, the lower the energy, so the energy order follows the hydrogen-bond ranking.", "rule": "stronger_bond_lower_energy", "reason": "与 E2 矛盾：ELEVEN 的氢键排第二强，能量却是 +48，高于只有 CH···N 的 SEVEN（+38）。（Table 1 vs Figure 9）", "is_correct": false }, { "label": "D", "value": "CH···O and CH···N contacts contribute nothing, so species having only them are as unstable as species with no hydrogen bond.", "rule": "ch_contacts_irrelevant", "reason": "与 E1 矛盾：SEVEN（+38）、SIX（+43）明显低于无氢键的 THREE（+62），与含 XH···Y 的 FIVE（+38）相当。（Table 1）", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "altun2021-stability", "contradicted_by": { "paper_conclusion": [], "stronger_bond_lower_energy": [ "E2" ], "no_hbond_least_stable": [ "E1" ], "ch_contacts_irrelevant": [ "E1" ] }, "facts": { "E1": "Table 1", "E2": "Local mode analysis (Table 5 discussion; Figure 9)" }, "paper_conclusion_locator": "Results after Table 1: stability not simply explained by local H bonding", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 0.5, "reasoning_nm": 0.5, "reasoning_definition": "整个分子（约 0.5 nm）" }, "source": "Altun, Bleda & Trindle, \"Hydrogen Bonding in 3-hydroxy-2-butenamide and related isomers\", Molecules 26, 2623 (2021), doi:10.3390/molecules26092623；证据卡逐条记录原文位置（docs/assets/families/evidence/altun2021-stability.json）", "license": "CC BY 4.0; facts and numbers only; SI coordinates copied unchanged", "legacy_qa": null, "input_hashes": { "assets/families/evidence/altun2021-stability.json": "565568f10672106213ae6e2cd4de955a450980d1aea972ec0d1c671944b65caa" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-FOO-LAYERS", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "k(0.28 µm/s) / k(1.66 µm/s) ≈ 5.93. Slower lifting deposits about six times more particle layers from the same suspension; with the lattice unchanged, the thicker crystal gives the taller, narrower reflection peak.", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（Results 3.1: higher peaks from more particle layers at higher φ and lower v (Dimitrov-Nagayama)）。", "is_correct": true, "plausibility": 3 }, { "label": "B", "value": "k(0.28 µm/s) / k(1.66 µm/s) ≈ 0.17. Slower lifting packs the spheres more tightly and changes the lattice spacing, which sharpens the peak; the number of layers stays the same.", "rule": "speed_proportional+lattice_changes", "reason": "数值来自错误做法（把层数当成随提拉速度增大（k ∝ v），比值颠倒。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 }, { "label": "C", "value": "k(0.28 µm/s) / k(1.66 µm/s) ≈ 5.93. Slower lifting packs the spheres more tightly and changes the lattice spacing, which sharpens the peak; the number of layers stays the same.", "rule": "lattice_changes", "reason": "数值正确，但结论是原文排除的解释：两种速度下峰位都在约 540 nm，晶格间距没有变；变化来自层数。（Results 3.1 (peak position unchanged near 540 nm)）", "is_correct": false, "plausibility": 3 }, { "label": "D", "value": "k(0.28 µm/s) / k(1.66 µm/s) ≈ 0.17. Slower lifting deposits about six times more particle layers from the same suspension; with the lattice unchanged, the thicker crystal gives the taller, narrower reflection peak.", "rule": "speed_proportional", "reason": "结论措辞取自原文，但数值来自错误做法：把层数当成随提拉速度增大（k ∝ v），比值颠倒。", "is_correct": false, "plausibility": 2 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "fookes2023-layers", "value": 5.928571428571428, "shown": "5.93", "mistake_value": 0.16867469879518074, "mistake_rule": "speed_proportional", "decimals": 2, "unit": "", "facts": { "E1": "Methods 2.2.1; Results 3.1", "E2": "Results 3.1; Fig. 3b-c", "E3": "Results 3.1; Fig. 5; Table S2", "E4": "Results 3.1; Fig. 7" }, "paper_conclusion_locator": "Results 3.1: higher peaks from more particle layers at higher φ and lower v (Dimitrov-Nagayama)", "notes": [], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 266, "reasoning_nm": 266, "reasoning_definition": "SiO₂ 球直径（266 nm）" }, "source": "Fookes, Polo Parada & Fidalgo, \"A Robust Method for the Elaboration of SiO2-Based Colloidal Crystals as a Template for Inverse Opal Structures\", Sensors 23, 1433 (2023), doi:10.3390/s23031433 (Europe PMC PMC9920682)；证据卡逐条记录原文位置（docs/assets/families/evidence/fookes2023-layers.json）", "license": "CC BY 4.0; facts and numbers only", "legacy_qa": null, "input_hashes": { "assets/families/evidence/fookes2023-layers.json": "9bd43e07938766f5bd20e8c17a536ca25dcb3ee222e8187c6787851abbd6cc4b" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-MUH-SKYRMION", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "The conical phase, with the helix wave vector along the field.", "rule": "conical_phase", "reason": "与 E3 矛盾：锥形相的斑点沿磁场方向，而 A 相的斑点在严格垂直于磁场的平面内。（Main text p. 3-4; Fig. 1A）", "is_correct": false }, { "label": "B", "value": "A single helix with its wave vector perpendicular to the field (the earlier interpretation), giving one pair of spots per domain.", "rule": "single_q_helix", "reason": "与 E2 矛盾：单一螺旋每个畴只给一对斑点，而实测是规则六边形上的六个斑点。（Main text p. 2-3: the A phase had been believed to be a single-Q helix）", "is_correct": false }, { "label": "C", "value": "A lattice of skyrmion lines: three helices at 120 degrees to each other in the plane perpendicular to the field, a long-range-ordered spin crystal oriented by the field and decoupled from the atomic lattice.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Main text pp. 3-5: multi-Q structure of three helices perpendicular to B, independent of lattice orientation）。", "is_correct": true }, { "label": "D", "value": "A multi-Q magnetic structure locked to the atomic lattice, as in the rare-earth magnets.", "rule": "lattice_pinned_multi_q", "reason": "与 E3 矛盾：被原子晶格钉住的结构会随晶轴取向改变图样，而这里的六重图样只跟随磁场。（Main text p. 6: rare-earth multi-Q structures are strongly pinned to the lattice）", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "muhlbauer2009-skyrmion", "contradicted_by": { "paper_conclusion": [], "single_q_helix": [ "E2" ], "conical_phase": [ "E3" ], "lattice_pinned_multi_q": [ "E3" ] }, "facts": { "E1": "Main text p. 2 (hierarchy of energy scales)", "E2": "Main text p. 3; Fig. 2B", "E3": "Main text p. 3; Fig. 2C", "E4": "Main text p. 3-4; Fig. 1A, 2F", "E5": "Main text p. 3" }, "paper_conclusion_locator": "Main text pp. 3-5: multi-Q structure of three helices perpendicular to B, independent of lattice orientation", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 19, "reasoning_nm": 19, "reasoning_definition": "磁螺旋周期（约 19 nm）" }, "source": "Mühlbauer, Binz, Jonietz, Pfleiderer, Rosch, Neubauer, Georgii & Böni, \"Skyrmion Lattice in a Chiral Magnet\", Science 323, 915 (2009); arXiv:0902.1968v1；证据卡逐条记录原文位置（docs/assets/families/evidence/muhlbauer2009-skyrmion.json）", "license": "arXiv.org perpetual non-exclusive license; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/muhlbauer2009-skyrmion.json": "6a8e1706d4a1f3a215514787e7eefe673d66dbd387da533aef85b64dab301a19" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-FIL-RBCS", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Change of the optical gap ~ 0.075 eV. The shift comes from the electronic states of Rb+ itself, which form a new band edge; the tilt of the octahedra plays no part.", "rule": "cation_states", "reason": "数值正确，但结论是原文排除的解释：阳离子的电子态离带边几个 eV，去掉阳离子后能带几乎不变；原文把带隙变化归于八面体倾转。（Main text p. 2; Fig. 1b (cation states several eV from the band edges)）", "is_correct": false, "plausibility": 3 }, { "label": "B", "value": "Change of the optical gap ~ 0.075 eV. The gap widens: the smaller Rb+ lets the PbI6 octahedra tilt further from the straight Pb-I-Pb geometry, and a larger tilt raises the gap (the calculations had predicted a 40 nm blue shift).", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（Main text, Rb/Cs experiment: blue shift assigned to the more pronounced octahedral tilt; predicted shift 40 nm）。", "is_correct": true, "plausibility": 3 }, { "label": "C", "value": "Change of the optical gap ~ -0.075 eV. The gap widens: the smaller Rb+ lets the PbI6 octahedra tilt further from the straight Pb-I-Pb geometry, and a larger tilt raises the gap (the calculations had predicted a 40 nm blue shift).", "rule": "blue_shift_read_as_narrowing", "reason": "结论措辞取自原文，但数值来自错误做法：把波长变短（蓝移）当成带隙变小，符号取反。", "is_correct": false, "plausibility": 2 }, { "label": "D", "value": "Change of the optical gap ~ -0.075 eV. The shift comes from the electronic states of Rb+ itself, which form a new band edge; the tilt of the octahedra plays no part.", "rule": "blue_shift_read_as_narrowing+cation_states", "reason": "数值来自错误做法（把波长变短（蓝移）当成带隙变小，符号取反。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "filip2014-rbcs", "value": 0.07486956521739119, "shown": "0.075", "mistake_value": -0.07486956521739119, "mistake_rule": "blue_shift_read_as_narrowing", "decimals": 3, "unit": "eV", "facts": { "E1": "Main text (synthesis paragraph); Fig. 4b", "E2": "Main text (proof-of-concept paragraph); Fig. 4b", "E3": "Fig. 3a; Supplementary Table 1", "E4": "Main text p. 2; Fig. 1b" }, "paper_conclusion_locator": "Main text, Rb/Cs experiment: blue shift assigned to the more pronounced octahedral tilt; predicted shift 40 nm", "notes": [], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 0.64, "reasoning_nm": 0.64, "reasoning_definition": "Pb–I–Pb 连接（两段 Pb–I 键约 0.64 nm）" }, "source": "Filip, Eperon, Snaith & Giustino, \"Steric engineering of metal-halide perovskites with tunable optical band gaps\", Nat. Commun. 5, 5757 (2014), doi:10.1038/ncomms6757；证据卡逐条记录原文位置（docs/assets/families/evidence/filip2014-rbcs.json）", "license": "© 2014 Macmillan Publishers Limited, all rights reserved (not CC); facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/filip2014-rbcs.json": "2c13587fdda85643bbd472208d90edff056ec485d688d93c48ba91b367a1e9a8" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-FIL-ANGLE", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Distortion of the PbI6 octahedra themselves dominates the gap.", "rule": "octahedral_distortion", "reason": "与 E2 矛盾：实测八面体几乎正则，而且完全正则的八面体模型已能重现带隙随键角的变化。（Main text p. 2: the measured octahedra are regular to within 0.1 per cent and 4 degrees）", "is_correct": false }, { "label": "B", "value": "Changes of the Pb-I bond length dominate the gap.", "rule": "bond_length", "reason": "与 E4 矛盾：键长差异只带来约 0.2 eV，而键角变化可达约 1 eV。（Fig. 2 caption: bond-length spread accounts for about 0.2 eV）", "is_correct": false }, { "label": "C", "value": "The orbitals of the cation form the band edges and set the gap directly.", "rule": "cation_orbitals", "reason": "与 E1 矛盾：去掉阳离子后带隙附近的能带几乎不变，说明带边不是阳离子轨道。（Fig. 1b: the cation states are far from the gap）", "is_correct": false }, { "label": "D", "value": "The gap is set by the largest Pb-I-Pb bond angle, that is by the octahedral tilt; the cation acts only through its steric size, by controlling that tilt.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Abstract and Fig. 3b: the gap correlates with the largest metal-halide-metal bond angle, tuned through the steric size of the cation）。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "filip2014-angle", "contradicted_by": { "paper_conclusion": [], "cation_orbitals": [ "E1" ], "bond_length": [ "E4" ], "octahedral_distortion": [ "E2" ] }, "facts": { "E1": "Main text p. 2; Fig. 1b", "E2": "Main text p. 2 (X-ray data)", "E3": "Fig. 2; Fig. 3b", "E4": "Fig. 2 caption" }, "paper_conclusion_locator": "Abstract and Fig. 3b: the gap correlates with the largest metal-halide-metal bond angle, tuned through the steric size of the cation", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 0.64, "reasoning_nm": 0.64, "reasoning_definition": "Pb–I–Pb 连接（约 0.64 nm）" }, "source": "Filip, Eperon, Snaith & Giustino, \"Steric engineering of metal-halide perovskites with tunable optical band gaps\", Nat. Commun. 5, 5757 (2014), doi:10.1038/ncomms6757；证据卡逐条记录原文位置（docs/assets/families/evidence/filip2014-angle.json）", "license": "© 2014 Macmillan Publishers Limited, all rights reserved (not CC); facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/filip2014-angle.json": "a0c6000ff773f37487d221d2f7f5228fd9430c6f58c2718f16f63a132f0fcb6f" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-JIA-CHANNEL", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "The substrate has to be fully unfolded to pass the phi clamp, and may form an alpha helix again in the wider throat and tube below it.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Main text: the clamp may only allow passage of fully unfolded polypeptides; throat and tube can accommodate an alpha helix）。", "is_correct": true }, { "label": "B", "value": "Lethal factor passes through as an intact folded domain.", "rule": "folded_domain", "reason": "与 E1 矛盾：孔口内径约 20 A，容不下折叠结构域，更过不了 6 A 的夹子。（Main text: the mouth cannot accommodate folded domains）", "is_correct": false }, { "label": "C", "value": "The substrate passes the phi clamp as preformed alpha helices.", "rule": "helix_through_clamp", "reason": "与 E2 矛盾：phi 夹只有 6 A，比 alpha 螺旋还窄。（Main text: the 6 A clamp is smaller than secondary-structure elements）", "is_correct": false }, { "label": "D", "value": "The substrate has to stay fully extended along the whole channel, because no part of it is wide enough for a helix.", "rule": "extended_throughout", "reason": "与 E3 矛盾：夹子下方的喉部与管道有 12–18 A，足以容纳 alpha 螺旋。（Main text: the throat and tube (over 12 A) can hold an alpha helix）", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "jiang2015-channel", "contradicted_by": { "paper_conclusion": [], "folded_domain": [ "E1" ], "helix_through_clamp": [ "E2" ], "extended_throughout": [ "E3" ] }, "facts": { "E1": "Main text (translocation channel); Fig. 3a", "E2": "Main text (translocation channel); Fig. 3a-b, Fig. 4", "E3": "Main text (translocation channel); Fig. 3a", "E4": "Main text (translocation channel and phi-clamp paragraphs)" }, "paper_conclusion_locator": "Main text: the clamp may only allow passage of fully unfolded polypeptides; throat and tube can accommodate an alpha helix", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 10.5, "reasoning_nm": 3.0, "reasoning_definition": "通道各段的内径（0.6–3 nm）" }, "source": "Jiang, Pentelute, Collier & Zhou, \"Atomic structure of anthrax protective antigen pore elucidates toxin translocation\", Nature 521, 545 (2015), doi:10.1038/nature14247 (author manuscript PMC4519040; PDB 3J9C)；证据卡逐条记录原文位置（docs/assets/families/evidence/jiang2015-channel.json）", "license": "PMC author manuscript (not CC); facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/jiang2015-channel.json": "60005bd18664f2b96cedaf735baf62a1f7ee7838d3a073c7d481d77de8558824" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-JIA-SEQUENCE", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "The beta barrel forms first and pulls the domains together, which then closes the phi clamp.", "rule": "barrel_first", "reason": "与 E1 矛盾：有一类颗粒已经收拢并装好 phi 夹，却还没有 beta 桶，说明桶不是先形成的。（Main text (third layer); Extended Data Fig. 8）", "is_correct": false }, { "label": "B", "value": "The 2beta10-2beta11 loop acts as the pH sensor and flips first; the domains then converge and assemble the phi clamp, and the beta barrel forms afterwards as a consequence, not as the cause.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Main text (pH sensing and the three layers of conformational change); Extended Data Fig. 8）。", "is_correct": true }, { "label": "C", "value": "Protonation of histidine residues in the sensing loop triggers the conversion.", "rule": "histidine_sensor", "reason": "与 E4 矛盾：该环不含组氨酸，原文据此排除组氨酸质子化这一常见机制。（Main text (pH sensing): the loop possesses no His）", "is_correct": false }, { "label": "D", "value": "The domain 2 / domain 4 interface is the pH sensor: breaking it is what makes the structure respond to acid.", "rule": "interface_is_sensor", "reason": "与 E5 矛盾：界面处的突变只移动 pH 阈值，并不取消 pH 敏感性；取消敏感性的是该环上的 Asn422/Asp425。（Main text (pH sensing): such mutations change the threshold but keep pH sensitivity）", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "jiang2015-sequence", "contradicted_by": { "paper_conclusion": [], "barrel_first": [ "E1" ], "histidine_sensor": [ "E4" ], "interface_is_sensor": [ "E5" ] }, "facts": { "E1": "Main text (third layer); Extended Data Fig. 8", "E2": "Main text (pH sensing); Extended Data Fig. 6", "E3": "Main text (pH sensing)", "E4": "Main text (pH sensing)", "E5": "Main text (pH sensing)" }, "paper_conclusion_locator": "Main text (pH sensing and the three layers of conformational change); Extended Data Fig. 8", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 10.5, "reasoning_nm": 1.2, "reasoning_definition": "感受 pH 的环与其邻近相互作用（约 1 nm）" }, "source": "Jiang, Pentelute, Collier & Zhou, \"Atomic structure of anthrax protective antigen pore elucidates toxin translocation\", Nature 521, 545 (2015), doi:10.1038/nature14247 (author manuscript PMC4519040; PDB 3J9C)；证据卡逐条记录原文位置（docs/assets/families/evidence/jiang2015-sequence.json）", "license": "PMC author manuscript (not CC); facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/jiang2015-sequence.json": "ce7c9ab2219d28a5038407cfcdfd3e1aeaf2ab958727328d11c2d41f407ea6de" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVQ-JIA-CLAMP", "family": "evidence_quantity", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Radius of the Phe427 ring in the prepore ~ 16.13 Å. The phi clamp is already present in the prepore and only needs the Phe427 side chains to rotate into place; the protein backbone does not move.", "rule": "side_chain_rotation", "reason": "数值正确，但结论是原文排除的解释：前孔中七个残基相距约 14 A、围出 30 A 的孔，仅靠侧链转动无法形成 6 A 的夹子；原文给出结构域整体旋转 15 度、远端内移 12 A。（Main text (phi-clamp paragraph): in the prepore the loops do not engage each other）", "is_correct": false, "plausibility": 3 }, { "label": "B", "value": "Radius of the Phe427 ring in the prepore ~ 14.00 Å. The ring is about 32 A across in the prepore, matching its 30 A hole, so the 6 A clamp cannot be made by side-chain rotation alone: whole domains must swing inwards, as the 15 degree rotation and 12 A displacement show.", "rule": "hexagon_instead_of_heptagon", "reason": "结论措辞取自原文，但数值来自错误做法：把七个残基当作正六边形的顶点（六边形的边长等于半径），忽略 PA 是七聚体。", "is_correct": false, "plausibility": 3 }, { "label": "C", "value": "Radius of the Phe427 ring in the prepore ~ 16.13 Å. The ring is about 32 A across in the prepore, matching its 30 A hole, so the 6 A clamp cannot be made by side-chain rotation alone: whole domains must swing inwards, as the 15 degree rotation and 12 A displacement show.", "rule": "correct", "reason": "数值按原文数据计算正确，结论即原文结论（Main text (phi clamp and second layer); Extended Data Fig. 5a; Fig. 5c）。", "is_correct": true, "plausibility": 3 }, { "label": "D", "value": "Radius of the Phe427 ring in the prepore ~ 14.00 Å. The phi clamp is already present in the prepore and only needs the Phe427 side chains to rotate into place; the protein backbone does not move.", "rule": "hexagon_instead_of_heptagon+side_chain_rotation", "reason": "数值来自错误做法（把七个残基当作正六边形的顶点（六边形的边长等于半径），忽略 PA 是七聚体。），结论也是原文排除的解释。", "is_correct": false, "plausibility": 2 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "jiang2015-clamp", "value": 16.133354096737406, "shown": "16.13", "mistake_value": 14.000000000000002, "mistake_rule": "hexagon_instead_of_heptagon", "decimals": 2, "unit": "angstrom", "facts": { "E1": "Main text (phi-clamp paragraph); Extended Data Fig. 5a", "E2": "Main text (phi-clamp paragraph); Fig. 4", "E3": "Main text (second layer); Fig. 5c", "E4": "Fig. 5c caption" }, "paper_conclusion_locator": "Main text (phi clamp and second layer); Extended Data Fig. 5a; Fig. 5c", "notes": [], "limits": "数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。" }, "scales": { "input_nm": 10.5, "reasoning_nm": 3.2, "reasoning_definition": "前孔中 Phe427 环的直径（约 3.2 nm）" }, "source": "Jiang, Pentelute, Collier & Zhou, \"Atomic structure of anthrax protective antigen pore elucidates toxin translocation\", Nature 521, 545 (2015), doi:10.1038/nature14247 (author manuscript PMC4519040; PDB 3J9C)；证据卡逐条记录原文位置（docs/assets/families/evidence/jiang2015-clamp.json）", "license": "PMC author manuscript (not CC); facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/jiang2015-clamp.json": "ea8069d9472fc22bcb6de6b4f349e2fc1012a7507bddb1d01424587c37643f22" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-KCS-COLLAPSE", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Inactivation is the closing of the intracellular activation gate.", "rule": "gate_closure", "reason": "与 E1 矛盾：两种突变体的激活门都被交联固定在 22 A 的开放状态，失活发生在门开着的时候。（Results: both constructs are cross-linked open, at 22 A）", "is_correct": false }, { "label": "B", "value": "The collapsed filter is a crystallization artefact unrelated to inactivation.", "rule": "collapse_unrelated", "reason": "与 E3 矛盾：在同样的交联与结晶条件下，不失活的 E71A 过滤器并未塌缩，说明塌缩与失活相关而非结晶假象。（Discussion: the well-established non-inactivating E71A mutant prevented the collapse）", "is_correct": false }, { "label": "C", "value": "Deep C-type inactivation is a collapse of the selectivity filter that happens while the activation gate stays open; a network of water molecules behind the filter stabilizes the collapsed conformation.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Discussion: the non-inactivating E71A mutant prevented the collapse, so the deep inactivated state has a collapsed filter）。", "is_correct": true }, { "label": "D", "value": "Inactivation comes from losing the potassium ion in the central cavity below the filter.", "rule": "cavity_ion_loss", "reason": "与 E4 矛盾：失活态的中心空腔仍有离子，变化发生在过滤器本身（位点 2、3 失去离子并塌缩）。（Results: the inactivated structure still holds a density modelled as a cavity ion, while the filter itself has collapsed）", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "cuello2017-collapse", "contradicted_by": { "paper_conclusion": [], "gate_closure": [ "E1" ], "collapse_unrelated": [ "E3" ], "cavity_ion_loss": [ "E4" ] }, "facts": { "E1": "Results (locked-open KcsA; open and conductive); Fig. 3h", "E2": "Results (mutations that modulate inactivation); Fig. 3d-e", "E3": "Results (open and conductive); Fig. 4a, 4d", "E4": "Results (open and deep C-type inactivated); Fig. 6a", "E5": "Results (inactivating waters); Fig. 6a-b" }, "paper_conclusion_locator": "Discussion: the non-inactivating E71A mutant prevented the collapse, so the deep inactivated state has a collapsed filter", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 2.2, "reasoning_nm": 0.8, "reasoning_definition": "过滤器在 Gly77 处的亚基间距（0.6–0.8 nm）" }, "source": "Cuello, Cortes, Perozo et al., \"The gating cycle of a K+ channel at atomic resolution\", eLife 6, e28032 (2017), doi:10.7554/eLife.28032 (PMC5711375; PDB 5VK6, 5VKE, 5VKH)；证据卡逐条记录原文位置（docs/assets/families/evidence/cuello2017-collapse.json）", "license": "CC BY 4.0; facts and numbers only", "legacy_qa": null, "input_hashes": { "assets/families/evidence/cuello2017-collapse.json": "11e2b525906135668634cd23e7ae1a34252e16c98b97d591d7588104378101df" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-EVE-RAS-DOMAIN", "family": "evidence_elimination", "family_version": "0.1.0", "ability": "inference", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "GDP is still bound in a closed nucleotide pocket, and the apparent displacement is a modelling error.", "rule": "nucleotide_bound", "reason": "与 E5 矛盾：制备时用 apyrase 除去了 GDP，而且 GDP 或 GTP 类似物会破坏该复合物，复合物本身就是无核苷酸状态。（Crystallization of the complex: apyrase removed the GDP, which otherwise disrupts the complex）", "is_correct": false }, { "label": "B", "value": "Nb35 pushed the alpha-helical domain aside, so the displacement is an artefact of the crystallization aid.", "rule": "nanobody_artefact", "reason": "与 E1、E2 矛盾：Nb35 结合在 Gbeta 与 Ras 结构域的界面，既不接触也不与螺旋结构域重叠；无纳米抗体的电镜同样看到该结构域位置可变。（Fig. S6: Nb35 neither contacts the helical domain nor overlaps it after superposition）", "is_correct": false }, { "label": "C", "value": "The two domains stay together in solution; only the crystal lattice pulls them apart.", "rule": "crystal_packing_only", "reason": "与 E3 矛盾：溶液中的单颗粒电镜已经看到该结构域位置可变，并非晶体中才分开。（Fig. 1b: EM in detergent solution already shows variable positions）", "is_correct": false }, { "label": "D", "value": "Removing the nucleotide unlocks the two domains, so the alpha-helical domain becomes mobile; the position seen in the crystal is only one of the conformations it can adopt, selected by crystal packing.", "rule": "correct", "reason": "与全部事实一致，即原文结论（Structure of activated Gs: the position most likely reflects one of an ensemble of conformations, stabilized by crystal packing）。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "rasmussen2011-domain", "contradicted_by": { "paper_conclusion": [], "nanobody_artefact": [ "E1", "E2" ], "crystal_packing_only": [ "E3" ], "nucleotide_bound": [ "E5" ] }, "facts": { "E1": "Structure of activated Gs; Fig. 2b, Fig. S6", "E2": "Structure of activated Gs; Fig. S6", "E3": "Crystallization of the complex (EM analysis); Fig. 1b", "E4": "Structure of activated Gs (DEER reference)", "E5": "Crystallization of the complex; Structure of activated Gs" }, "paper_conclusion_locator": "Structure of activated Gs: the position most likely reflects one of an ensemble of conformations, stabilized by crystal packing", "unique_survivor": true, "limits": "排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。" }, "scales": { "input_nm": 11, "reasoning_nm": 2.0, "reasoning_definition": "Gs-alpha 两个结构域之间的位移（约 2 nm）" }, "source": "Rasmussen et al., \"Crystal structure of the beta2 adrenergic receptor-Gs protein complex\", Nature 477, 549 (2011), doi:10.1038/nature10361 (author manuscript PMC3184188; PDB 3SN6)；证据卡逐条记录原文位置（docs/assets/families/evidence/rasmussen2011-domain.json）", "license": "PMC author manuscript (not CC); facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/evidence/rasmussen2011-domain.json": "360216011ba992e64d70da1d2e4d27c770c3a2b83b1c4b2ff05f2a04294f03d1" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-COORD-CU", "family": "coordination_shell", "family_version": "0.3.0", "ability": "perception", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "6 at 3.615 Å", "rule": "second_shell", "reason": "报告了第二壳层（更远的一组）而非最近壳层。", "is_correct": false }, { "label": "B", "value": "12 at 2.556 Å", "rule": "correct", "reason": "含周期映像的最近壳层：12 个，距离 2.5562 Å。", "is_correct": true }, { "label": "C", "value": "3 at 2.556 Å", "rule": "no_periodic_images", "reason": "只数表中这一个晶胞内的原子，漏掉周期映像。", "is_correct": false }, { "label": "D", "value": "6 at 2.556 Å", "rule": "mixed_shells", "reason": "距离取最近壳层，个数却取第二壳层。", "is_correct": false } ], "excluded_candidates": [ { "rule": "merged_first_two_shells", "value": "18 at 2.556 Å", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "centre_row": 1, "shells": [ { "distance_A": 2.556191, "count": 12 }, { "distance_A": 3.615, "count": 6 }, { "distance_A": 4.427453, "count": 24 } ], "in_cell_count": 3, "shell_tolerance_A": 0.001, "a_A": 3.615, "limits": "理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。" }, "scales": { "input_nm": 0.36150000000000004, "reasoning_nm": 0.5112382027978739, "reasoning_definition": "中心原子与最近壳层全部原子的最大间距" }, "source": "https://www.crystallography.net/cod/5000216.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/5000216.cif": "85e00a0775774f12dec844bf2556777ab767f112a2b15653b352e2fe56da1a88" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-PEAK-CU", "family": "first_diffraction_peak", "family_version": "0.3.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "43.32", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "lowest_index_ignoring_extinction", "value": "24.61", "reason": "取最低指数反射 (1 0 0)，未检查它是否消光。", "is_correct": false, "absolute_error": "18.70691091919475" }, { "label": "B", "rule": "correct", "value": "43.32", "reason": "第一个 |F|≠0 的反射 (1 1 1)，d = 2.08712 Å，2θ = 2 arcsin(λ/2d)。", "is_correct": true, "absolute_error": "0.00308908080525" }, { "label": "C", "rule": "second_allowed_peak", "value": "50.45", "reason": "报告了第二个非零反射 (2 0 0)。", "is_correct": false, "absolute_error": "7.13308908080525" }, { "label": "D", "rule": "index_sum_for_root", "value": "79.47", "reason": "立方面间距公式把 √(h²+k²+l²) 写成 h+k+l。", "is_correct": false, "absolute_error": "36.15308908080525" } ], "excluded_candidates": [ { "rule": "assumed_lattice_rule:P", "value": "24.61", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "assumed_lattice_rule:I", "value": "35.08", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "theta_not_two_theta", "value": "21.66", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d_equals_a", "value": "24.61", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "bragg_missing_factor_two", "value": "95.15", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "first_reflection": "(1 1 1)", "d_A": 2.0871212231204974, "relative_amplitude": 1.0, "skipped_extinct": [ "(1 0 0)", "(1 1 0)" ], "wavelength_A": 1.5406, "a_A": 3.615, "limits": "运动学近似、零角度原子序数权重；不含原子散射因子角度依赖与仪器因素。" }, "scales": { "input_nm": 0.36150000000000004, "reasoning_nm": 0.20871212231204975, "reasoning_definition": "答案反射的晶面间距 d" }, "source": "https://www.crystallography.net/cod/5000216.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/5000216.cif": "85e00a0775774f12dec844bf2556777ab767f112a2b15653b352e2fe56da1a88" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-COORD-FE", "family": "coordination_shell", "family_version": "0.3.0", "ability": "perception", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "6 at 2.482 Å", "rule": "mixed_shells", "reason": "距离取最近壳层，个数却取第二壳层。", "is_correct": false }, { "label": "B", "value": "6 at 2.866 Å", "rule": "second_shell", "reason": "报告了第二壳层（更远的一组）而非最近壳层。", "is_correct": false }, { "label": "C", "value": "8 at 2.482 Å", "rule": "correct", "reason": "含周期映像的最近壳层：8 个，距离 2.4820 Å。", "is_correct": true }, { "label": "D", "value": "1 at 2.482 Å", "rule": "no_periodic_images", "reason": "只数表中这一个晶胞内的原子，漏掉周期映像。", "is_correct": false } ], "excluded_candidates": [ { "rule": "merged_first_two_shells", "value": "14 at 2.482 Å", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "centre_row": 1, "shells": [ { "distance_A": 2.482029, "count": 8 }, { "distance_A": 2.866, "count": 6 }, { "distance_A": 4.053136, "count": 12 } ], "in_cell_count": 1, "shell_tolerance_A": 0.001, "a_A": 2.866, "limits": "理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。" }, "scales": { "input_nm": 0.2866, "reasoning_nm": 0.4964057614492402, "reasoning_definition": "中心原子与最近壳层全部原子的最大间距" }, "source": "https://www.crystallography.net/cod/9000657.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/9000657.cif": "680ff091e4f09ca0dafdd66da22cd45a027e60ef1b16a86bed3225ac0100d798" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-PEAK-FE", "family": "first_diffraction_peak", "family_version": "0.3.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "44.68", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "theta_not_two_theta", "value": "22.34", "reason": "报告了 θ 而非 2θ。", "is_correct": false, "absolute_error": "22.33984513294576" }, { "label": "B", "rule": "assumed_lattice_rule:P", "value": "31.18", "reason": "按简单立方晶格规则判断，得到 (1 0 0)；与实际坐标算出的结构因子不符。", "is_correct": false, "absolute_error": "13.49984513294576" }, { "label": "C", "rule": "correct", "value": "44.68", "reason": "第一个 |F|≠0 的反射 (1 1 0)，d = 2.02657 Å，2θ = 2 arcsin(λ/2d)。", "is_correct": true, "absolute_error": "0.00015486705424" }, { "label": "D", "rule": "assumed_lattice_rule:F", "value": "55.49", "reason": "按面心晶格规则判断，得到 (1 1 1)；与实际坐标算出的结构因子不符。", "is_correct": false, "absolute_error": "10.81015486705424" } ], "excluded_candidates": [ { "rule": "lowest_index_ignoring_extinction", "value": "31.18", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "second_allowed_peak", "value": "65.03", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d_equals_a", "value": "31.18", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "bragg_missing_factor_two", "value": "98.96", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "index_sum_for_root", "value": "65.03", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "first_reflection": "(1 1 0)", "d_A": 2.026568034880645, "relative_amplitude": 1.0, "skipped_extinct": [ "(1 0 0)" ], "wavelength_A": 1.5406, "a_A": 2.866, "limits": "运动学近似、零角度原子序数权重；不含原子散射因子角度依赖与仪器因素。" }, "scales": { "input_nm": 0.2866, "reasoning_nm": 0.20265680348806453, "reasoning_definition": "答案反射的晶面间距 d" }, "source": "https://www.crystallography.net/cod/9000657.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/9000657.cif": "680ff091e4f09ca0dafdd66da22cd45a027e60ef1b16a86bed3225ac0100d798" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-COORD-MG", "family": "coordination_shell", "family_version": "0.3.0", "ability": "perception", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "12 at 3.197 Å", "rule": "whole_coordination_polyhedron", "reason": "把整个配位多面体（12 个，含 3.197–3.209 Å 的较长键）都算作最短距离的一组。", "is_correct": false }, { "label": "B", "value": "6 at 3.209 Å", "rule": "second_shell", "reason": "报告了第二壳层（更远的一组）而非最近壳层。", "is_correct": 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"COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/2012157.cif": "783036ac90d1a569de7c0531950ca2bcc222b0d87af0221ce92d340eefdb0172" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-COORD-HAP", "family": "coordination_shell", "family_version": "0.3.0", "ability": "perception", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "2 at 1.496 Å", "rule": "mixed_shells", "reason": "距离取最近壳层，个数却取第二壳层。", "is_correct": false }, { "label": "B", "value": "2 at 4.146 Å", "rule": "same_species_shell", "reason": "数成与中心同种元素的最近壳层。", "is_correct": false }, { "label": "C", "value": "2 at 1.602 Å", "rule": "second_shell", "reason": "报告了第二壳层（更远的一组）而非最近壳层。", "is_correct": false }, { "label": "D", "value": "1 at 1.496 Å", "rule": "correct", "reason": "含周期映像的最近壳层：1 个，距离 1.4960 Å。", "is_correct": true } ], 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4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-PEAK-HAP", "family": "first_diffraction_peak", "family_version": "0.3.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "10.86", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "theta_not_two_theta", "value": "5.43", "reason": "报告了 θ 而非 2θ。", "is_correct": false, "absolute_error": "5.429360975876294" }, { "label": "B", "rule": "cubic_d_formula", "value": "9.40", "reason": "对非立方晶胞套用立方公式 d = a/√(h²+k²+l²)（忽略 b、c 与晶胞角）。", "is_correct": false, "absolute_error": "1.459360975876294" }, { "label": "C", "rule": "correct", "value": "10.86", "reason": "第一个 |F|≠0 的反射 (0 1 0)，d = 8.14064 Å，2θ = 2 arcsin(λ/2d)。", "is_correct": true, "absolute_error": "0.000639024123706" }, { "label": "D", "rule": "bragg_missing_factor_two", "value": "21.82", "reason": "布拉格公式漏掉 2（用 λ = d sinθ，与把二级衍射当一级相同）。", "is_correct": false, "absolute_error": "10.960639024123706" } ], "excluded_candidates": [ { "rule": "d_equals_c", "value": "12.76", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "second_allowed_peak", "value": "16.79", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d_equals_a", "value": "9.40", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "strongest_not_first", "value": "52.80", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "first_reflection": "(0 1 0)", "d_A": 8.140638795573723, "relative_amplitude": 0.046554, "skipped_extinct": [], "wavelength_A": 1.5406, "cell": { "a": 9.4, "b": 9.4, "c": 6.93, "alpha": 90.0, "beta": 90.0, "gamma": 120.0 }, "limits": "运动学近似、零角度原子序数权重；不含原子散射因子角度依赖与仪器因素。" }, "scales": { "input_nm": 0.9400000000000001, "reasoning_nm": 0.8140638795573724, "reasoning_definition": "答案反射的晶面间距 d" }, "source": "https://www.crystallography.net/cod/1011242.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/1011242.cif": "363b865272181dfd2ff681a543d2f9eabdb52d9b540f497b73f3ae6c8c6afdce" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-COORD-ARAGONITE", "family": "coordination_shell", "family_version": "0.3.0", "ability": "perception", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "1 at 2.413 Å", "rule": "correct", "reason": "含周期映像的最近壳层：1 个，距离 2.4127 Å。", "is_correct": true }, { "label": "B", "value": "2 at 3.894 Å", "rule": "same_species_shell", "reason": "数成与中心同种元素的最近壳层。", "is_correct": false }, { "label": "C", "value": "9 at 2.413 Å", "rule": "whole_coordination_polyhedron", "reason": "把整个配位多面体（9 个，含 2.413–2.657 Å 的较长键）都算作最短距离的一组。", "is_correct": false }, { "label": "D", "value": "2 at 2.444 Å", "rule": "second_shell", "reason": "报告了第二壳层（更远的一组）而非最近壳层。", "is_correct": false } ], "excluded_candidates": [ { "rule": "no_periodic_images", "value": "0 at 2.413 Å", "reason": "无效或与其他选项重复" }, { "rule": "merged_first_two_shells", "value": "3 at 2.413 Å", "reason": "有效但未选（可信度排序）" }, { "rule": "mixed_shells", "value": "2 at 2.413 Å", "reason": "有效但未选（可信度排序）" } ], "rank": null, "rank_shortcuts": null, "checks": { "centre_row": 5, "shells": [ { "distance_A": 2.412653, "count": 1 }, { "distance_A": 2.443775, "count": 2 }, { "distance_A": 2.519666, "count": 2 } ], "in_cell_count": 0, "shell_tolerance_A": 0.001, "cell": { "a": 4.96183, "b": 7.96914, "c": 5.742852, "alpha": 90.0, "beta": 90.0, "gamma": 90.0 }, "limits": "理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。" }, "scales": { "input_nm": 0.796914, "reasoning_nm": 0.2412653029151691, "reasoning_definition": "中心原子与最近壳层全部原子的最大间距" }, "source": "https://www.crystallography.net/cod/2100187.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/2100187.cif": "5abe45c0d63dd168c6507911c47bc0277571c5e8a762bf68ff07850b29eca061" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-PEAK-ARAGONITE", "family": "first_diffraction_peak", "family_version": "0.3.0", "ability": "inference", "correct_label": "A", "numeric_answer": { "value": "19.03", "unit": "degree", "decimals": 2, "tolerance": "0.005" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "19.03", "reason": "第一个 |F|≠0 的反射 (0 1 1)，d = 4.65912 Å，2θ = 2 arcsin(λ/2d)。", "is_correct": true, "absolute_error": "0.003021803994206" }, { "label": "B", "rule": "second_allowed_peak", "value": "21.07", "reason": "报告了第二个非零反射 (1 -1 0)。", "is_correct": false, "absolute_error": "2.036978196005794" }, { "label": "C", "rule": "cubic_d_formula", "value": "25.37", "reason": "对非立方晶胞套用立方公式 d = a/√(h²+k²+l²)（忽略 b、c 与晶胞角）。", "is_correct": false, "absolute_error": "6.336978196005794" }, { "label": "D", "rule": "strongest_not_first", "value": "76.78", "reason": "把最强的反射 (4 0 0) 当作第一个峰（混淆了强度与出现角度）。", "is_correct": false, "absolute_error": "57.746978196005794" } ], "excluded_candidates": [ { "rule": "lowest_index_ignoring_extinction", "value": "11.09", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d_equals_c", "value": "15.42", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "theta_not_two_theta", "value": "9.52", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "d_equals_a", "value": "17.86", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "bragg_missing_factor_two", "value": "38.62", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "first_reflection": "(0 1 1)", "d_A": 4.659115324269089, "relative_amplitude": 0.012439, "skipped_extinct": [ "(0 1 0)", "(0 0 1)", "(1 0 0)" ], "wavelength_A": 1.5406, "cell": { "a": 4.96183, "b": 7.96914, "c": 5.742852, "alpha": 90.0, "beta": 90.0, "gamma": 90.0 }, "limits": "运动学近似、零角度原子序数权重；不含原子散射因子角度依赖与仪器因素。" }, "scales": { "input_nm": 0.796914, "reasoning_nm": 0.46591153242690886, "reasoning_definition": "答案反射的晶面间距 d" }, "source": "https://www.crystallography.net/cod/2100187.html", "license": "COD (public domain)", "legacy_qa": null, "input_hashes": { "assets/materials/2100187.cif": "5abe45c0d63dd168c6507911c47bc0277571c5e8a762bf68ff07850b29eca061" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1A6M-TOR-2-PHI", "family": "backbone_torsion", "family_version": "0.2.0", "ability": "perception", "correct_label": "D", "numeric_answer": { "value": "-76.0", "unit": "degree", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "opposite_sign", "value": "76.0", "reason": "符号约定取反：相当于把镜像手性当成原构象。", "is_correct": false, "absolute_error": "151.99867233219703" }, { "label": "B", "rule": "unsigned_plane_angle", "value": "104.0", "reason": "用两平面法向量夹角且方向取反，丢失符号（180°−|θ|）。", "is_correct": false, "absolute_error": "179.99867233219703" }, { "label": "C", "rule": "other_backbone_torsion", "value": "145.3", "reason": "算成同一残基的 ψ 而非 φ。", "is_correct": false, "absolute_error": "221.29867233219703" }, { "label": "D", "rule": "correct", "value": "-76.0", "reason": "IUPAC 符号约定的二面角；法向量与投影两种实现一致。", "is_correct": true, "absolute_error": "0.00132766780297" } ], 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"license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1A6M.pdb": "e13d8d4c0def951f3b715e1980081d30fa7b8a4bb9cfa127c88d4b2b8bc9f7a7" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "circular ascending from a target-set cut (angles are periodic)", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1A6M-SS-6", "family": "secondary_structure", "family_version": "0.2.0", "ability": "inference", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "β-strand", "rule": "other_reference", "reason": "距离 182°，明显更远。", "is_correct": false }, { "label": "B", "value": "right-handed α-helix", "rule": "correct", "reason": "φ = -66.2°，ψ = -44.2°，最近参考构象（10°）；与条目 HELIX 记录一致。", "is_correct": true }, { "label": "C", "value": "polyproline II", "rule": "other_reference", "reason": "距离 171°，明显更远。", "is_correct": false }, { "label": "D", "value": "left-handed α-helix", "rule": "second_nearest_reference", "reason": "次近的参考构象（距离 153°，正确者 10°）；两者易混。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "phi_deg": -66.20020310231278, "psi_deg": -44.18808699686299, "nearest_distance_deg": 9.62032181691533, "second_distance_deg": 153.2760818086063, "evidence_records": [ "HELIX 1 1 GLU A 4 SER A 35 1 32" ], "residue": "Glu6", "limits": "参考构象中心为教科书典型值；HELIX/SHEET 为条目作者的指认，作为审核证据，不给考生。" }, "scales": { "input_nm": 1.0623713992761665, "reasoning_nm": 0.3351898118976767, "reasoning_definition": "定义 φ 与 ψ 的五个主链原子的最大间距（局部）" }, "source": "https://www.rcsb.org/structure/1A6M", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1A6M.pdb": "e13d8d4c0def951f3b715e1980081d30fa7b8a4bb9cfa127c88d4b2b8bc9f7a7" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1A6M-FRET-1-15", "family": 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plausibility)" }, { "rule": "inverse_square_law", "value": "0.472", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "distance_nm": 2.113642905033866, "R0_nm": 2.0, "path_length_nm": 5.318757456237669, "efficiency": 0.4178526730639781, "limits": "点偶极近似，R0 为题设值；不代表真实染料位置、连接臂或取向分布。" }, "scales": { "input_nm": 4.7069032133665125, "reasoning_nm": 2.113642905033866, "reasoning_definition": "供体–受体直线距离" }, "source": "https://www.rcsb.org/structure/1A6M", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1A6M.pdb": "e13d8d4c0def951f3b715e1980081d30fa7b8a4bb9cfa127c88d4b2b8bc9f7a7" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1A6M-DS-2-6", "family": "disulfide_design", "family_version": "0.1.0", "ability": "design", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Ile99–Leu104", "rule": "both_out", "reason": "Cα–Cα 7.77 Å、Cβ–Cβ 6.89 Å 均不在窗口内。", "is_correct": false }, { "label": "B", "value": "Ala53–Ala57", "rule": "calpha_only", "reason": "Cα–Cα 6.18 Å 在窗口内，但 Cβ–Cβ 6.23 Å 不在 3.45–4.50 Å（只看 Cα 会误选）。", "is_correct": false }, { "label": "C", "value": "Leu2–Glu6", "rule": "correct", "reason": "Cα–Cα 5.77 Å，Cβ–Cβ 4.09 Å，两项均在窗口内。", "is_correct": true }, { "label": "D", "value": "Ile101–Leu104", "rule": "calpha_only", "reason": "Cα–Cα 5.05 Å 在窗口内，但 Cβ–Cβ 5.35 Å 不在 3.45–4.50 Å（只看 Cα 会误选）。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Leu2–Glu6", "dca": 5.7746889959546746, "dcb": 4.094552234371909, "miss_ca": 0, "miss_cb": 0 }, { "label": "Ala53–Ala57", "dca": 6.179992394817327, "dcb": 6.230410339616484, "miss_ca": 0, "miss_cb": 1.7304103396164843 }, { "label": "Ile99–Leu104", "dca": 7.76843085828792, "dcb": 6.891840755560158, "miss_ca": 0.9684308582879204, "miss_cb": 2.3918407555601577 }, { "label": "Ile101–Leu104", "dca": 5.052331244089208, "dcb": 5.353080047972382, "miss_ca": 0, "miss_cb": 0.8530800479723819 } ], "windows": { "CA": [ 4.4, 6.8 ], "CB": [ 3.45, 4.5 ] }, "design_note": "设计选择：蛋白工程中筛选可引入二硫键的位点；证据为计算的几何距离。", "limits": "只用几何窗口筛选；不评估二面角、应变能或对折叠稳定性的实际影响。" }, "scales": { "input_nm": 0.776843085828792, "reasoning_nm": 0.776843085828792, "reasoning_definition": "候选残基对中最大的 Cα–Cα 距离" }, "source": "https://www.rcsb.org/structure/1A6M", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1A6M.pdb": "e13d8d4c0def951f3b715e1980081d30fa7b8a4bb9cfa127c88d4b2b8bc9f7a7" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1A6M-FD-25-1-18", "family": "fret_design", "family_version": "0.1.0", "ability": "design", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Val1–Glu18", "rule": "correct", "reason": "r = 2.41 nm，E = 0.245，最接近目标。", "is_correct": true }, { "label": "B", "value": "Ile28–Tyr103", "rule": "complement", "reason": "把效率算成 1 − E时它最接近目标（0.072）。", "is_correct": false }, { "label": "C", "value": "Leu49–Leu86", "rule": "inverse_square", "reason": "把 r⁶ 写成 r²时它最接近目标（0.322）。", "is_correct": false }, { "label": "D", "value": "Leu86–Lys140", "rule": "farther_from_target", "reason": "r = 1.11 nm，E = 0.972，离目标更远。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Val1–Glu18", "r": 2.412482992686166, "E": 0.24507466263292832 }, { "label": "Ile28–Tyr103", "r": 1.3061216099582764, "E": 0.9280096618207954 }, { "label": "Leu49–Leu86", "r": 2.901709994124154, "E": 0.09683312377906733 }, { "label": "Leu86–Lys140", "r": 1.1056334383510655, "E": 0.9722498770224783 } ], "r0_nm": 2.0, "target": 0.25, "atom": "CA", "design_note": "设计选择：按目标效率选择标记位点（推断的逆问题）；证据为计算的距离与 Förster 定律。", "limits": "点偶极、取向因子已含于 R0；不含染料连接臂长度与构象涨落。" }, "scales": { "input_nm": 2.901709994124154, "reasoning_nm": 2.901709994124154, "reasoning_definition": "候选标记对中最大的点间距离" }, "source": "https://www.rcsb.org/structure/1A6M", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1A6M.pdb": "e13d8d4c0def951f3b715e1980081d30fa7b8a4bb9cfa127c88d4b2b8bc9f7a7" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1FHA-TOR-6-PHI", "family": "backbone_torsion", "family_version": "0.2.0", "ability": "perception", "correct_label": "A", "numeric_answer": { "value": "-64.5", "unit": "degree", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "correct", "value": "-64.5", "reason": "IUPAC 符号约定的二面角；法向量与投影两种实现一致。", "is_correct": true, "absolute_error": "0.02999390943341" }, { "label": "B", "rule": "opposite_sign", "value": "64.5", "reason": "符号约定取反：相当于把镜像手性当成原构象。", "is_correct": false, "absolute_error": "129.02999390943341" }, { "label": "C", "rule": "unsigned_plane_angle", "value": "115.5", "reason": "用两平面法向量夹角且方向取反，丢失符号（180°−|θ|）。", "is_correct": false, "absolute_error": "180.02999390943341" }, { "label": "D", "rule": "other_backbone_torsion", "value": "141.3", "reason": "算成同一残基的 ψ 而非 φ。", "is_correct": false, "absolute_error": "205.82999390943341" } ], "excluded_candidates": [ { "rule": "neighbor_residue_same_torsion", "value": "-66.2", "reason": "too close to the correct value" }, { "rule": "peptide_omega", "value": "-178.9", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "backbone_bond_angle", "value": "112.2", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 1, "achieved": 1, "linear_rank": 1 }, "rank_shortcuts": { "always_smallest": true, "always_second": false, "always_third": false, "always_largest": false, "mirror_pair_cue": true }, "checks": { "normals_deg": -64.52999390943341, "projection_deg": -64.52999390943341, "implementations_agree": true, "chain_continuity_max_C_N_A": 1.5, "altloc_in_window": false, "periodic_separation": true, "residue": "Ser6", "torsion": "phi" }, "scales": { "input_nm": 0.9972766717415986, "reasoning_nm": 0.311145464373177, "reasoning_definition": "二面角首末原子间距（局部 0.1–1 nm）" }, "source": "https://www.rcsb.org/structure/1FHA", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1FHA.pdb": "a915c7cc2b1877896c50017f91f7a3f63c08de10bf2bccc1505ad75c88388505" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "circular ascending from a target-set cut (angles are periodic)", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1FHA-FRET-5-22", "family": "fret_efficiency", "family_version": "0.2.0", "ability": "inference", "correct_label": "B", "numeric_answer": { "value": "0.453", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "path_length_distance", "value": "0.001", "reason": "用沿链骨架标记原子（CA）的路径长度代替空间直线距离。", "is_correct": false, "absolute_error": "0.45168431249344865" }, { "label": "B", "rule": "correct", "value": "0.453", "reason": "r = 2.0643 nm（直线距离），E = 1/(1+(r/R0)^6)。", "is_correct": true, "absolute_error": "0.00031568750655135" }, { "label": "C", "rule": "r_equals_R0_default", "value": "0.500", "reason": "未计算距离，默认 r≈R0，直接取 E=0.5。", "is_correct": false, "absolute_error": "0.04731568750655135" }, { "label": "D", "rule": "complement", "value": "0.547", "reason": "报告了 1−E（供体保留的比例）。", "is_correct": false, "absolute_error": "0.09431568750655135" } ], "excluded_candidates": [ { "rule": "inverse_square_law", "value": "0.484", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "closest_atom_pair", "value": "0.561", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "distance_nm": 2.0642885529886565, "R0_nm": 2.0, "path_length_nm": 6.482381604579295, "efficiency": 0.45268431249344865, "limits": "点偶极近似，R0 为题设值；不代表真实染料位置、连接臂或取向分布。" }, "scales": { "input_nm": 6.545751825420821, "reasoning_nm": 2.0642885529886565, "reasoning_definition": "供体–受体直线距离" }, "source": "https://www.rcsb.org/structure/1FHA", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1FHA.pdb": "a915c7cc2b1877896c50017f91f7a3f63c08de10bf2bccc1505ad75c88388505" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1FHA-DS-6-9", "family": "disulfide_design", "family_version": "0.1.0", "ability": "design", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Leu28–Ser31", "rule": "calpha_only", "reason": "Cα–Cα 5.11 Å 在窗口内，但 Cβ–Cβ 5.60 Å 不在 3.45–4.50 Å（只看 Cα 会误选）。", "is_correct": false }, { "label": "B", "value": "Leu48–Tyr176", "rule": "both_out", "reason": "Cα–Cα 7.11 Å、Cβ–Cβ 7.45 Å 均不在窗口内。", "is_correct": false }, { "label": "C", "value": "His13–Lys124", "rule": "cbeta_only", "reason": "Cβ–Cβ 4.33 Å 在窗口内，但 Cα–Cα 7.04 Å 不在 4.4–6.8 Å（只看 Cβ 会误选）。", "is_correct": false }, { "label": "D", "value": "Ser6–Arg9", "rule": "correct", "reason": "Cα–Cα 5.28 Å，Cβ–Cβ 4.28 Å，两项均在窗口内。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Ser6–Arg9", "dca": 5.279843747687991, "dcb": 4.28098785328807, "miss_ca": 0, "miss_cb": 0 }, { "label": "Leu28–Ser31", "dca": 5.106497233916808, "dcb": 5.595453422199131, "miss_ca": 0, "miss_cb": 1.0954534221991308 }, { "label": "His13–Lys124", "dca": 7.042315173293508, "dcb": 4.329699989606672, "miss_ca": 0.24231517329350805, "miss_cb": 0 }, { "label": "Leu48–Tyr176", "dca": 7.109855202463692, "dcb": 7.453249291416462, "miss_ca": 0.3098552024636918, "miss_cb": 2.953249291416462 } ], "windows": { "CA": [ 4.4, 6.8 ], "CB": [ 3.45, 4.5 ] }, "design_note": "设计选择：蛋白工程中筛选可引入二硫键的位点；证据为计算的几何距离。", "limits": "只用几何窗口筛选；不评估二面角、应变能或对折叠稳定性的实际影响。" }, "scales": { "input_nm": 0.7109855202463692, "reasoning_nm": 0.7109855202463692, "reasoning_definition": "候选残基对中最大的 Cα–Cα 距离" }, "source": "https://www.rcsb.org/structure/1FHA", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1FHA.pdb": "a915c7cc2b1877896c50017f91f7a3f63c08de10bf2bccc1505ad75c88388505" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1FHA-FD-25-5-42", "family": "fret_design", "family_version": "0.1.0", "ability": "design", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Asp44–Glu67", "rule": "complement", "reason": "把效率算成 1 − E时它最接近目标（0.250）。", "is_correct": false }, { "label": "B", "value": "Thr5–Asp42", "rule": "correct", "reason": "r = 4.84 nm，E = 0.241，最接近目标。", "is_correct": true }, { "label": "C", "value": "Asn50–Asp123", "rule": "farther_from_target", "reason": "r = 4.35 nm，E = 0.376，离目标更远。", "is_correct": false }, { "label": "D", "value": "Leu120–Leu138", "rule": "farther_from_target", "reason": "r = 1.48 nm，E = 0.997，离目标更远。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Thr5–Asp42", "r": 4.842580041672002, "E": 0.24105216131381096 }, { "label": "Asn50–Asp123", "r": 4.351019706919287, "E": 0.3764379080843345 }, { "label": "Asp44–Glu67", "r": 3.3321169892427243, "E": 0.7495322470162191 }, { "label": "Leu120–Leu138", "r": 1.484509767566384, "E": 0.9973938159657998 } ], "r0_nm": 4.0, "target": 0.25, "atom": "CA", "design_note": "设计选择：按目标效率选择标记位点（推断的逆问题）；证据为计算的距离与 Förster 定律。", "limits": "点偶极、取向因子已含于 R0；不含染料连接臂长度与构象涨落。" }, "scales": { "input_nm": 4.842580041672002, "reasoning_nm": 4.842580041672002, "reasoning_definition": "候选标记对中最大的点间距离" }, "source": "https://www.rcsb.org/structure/1FHA", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1FHA.pdb": "a915c7cc2b1877896c50017f91f7a3f63c08de10bf2bccc1505ad75c88388505" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-12E8-TOR-2-PHI", "family": "backbone_torsion", "family_version": "0.2.0", "ability": "perception", "correct_label": "B", "numeric_answer": { "value": "-61.9", "unit": "degree", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "neighbor_residue_same_torsion", "value": "-148.4", "reason": "算成相邻残基 3 的 φ。", "is_correct": false, "absolute_error": "86.46824858794128" }, { "label": "B", "rule": "correct", "value": "-61.9", "reason": "IUPAC 符号约定的二面角；法向量与投影两种实现一致。", "is_correct": true, "absolute_error": "0.03175141205872" }, { "label": "C", "rule": "unsigned_plane_angle", "value": "118.1", "reason": "用两平面法向量夹角且方向取反，丢失符号（180°−|θ|）。", "is_correct": false, "absolute_error": "180.03175141205872" }, { "label": "D", "rule": "other_backbone_torsion", "value": "126.0", "reason": "算成同一残基的 ψ 而非 φ。", "is_correct": false, "absolute_error": "187.93175141205872" } ], "excluded_candidates": [ { "rule": "opposite_sign", "value": "61.9", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "peptide_omega", "value": "178.0", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "backbone_bond_angle", "value": "104.7", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 2, "achieved": 2, "linear_rank": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "normals_deg": -61.93175141205872, "projection_deg": -61.93175141205874, "implementations_agree": true, "chain_continuity_max_C_N_A": 1.5, "altloc_in_window": false, "periodic_separation": true, "residue": "Val2", "torsion": "phi" }, "scales": { "input_nm": 1.1639877920322015, "reasoning_nm": 0.2903384921087796, "reasoning_definition": "二面角首末原子间距（局部 0.1–1 nm）" }, "source": "https://www.rcsb.org/structure/12E8", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/12E8.pdb": "c878844d6a622e853b8744a5c52f0ae5f6284a3b64639528226e8ce331923c6a" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "circular ascending from a target-set cut (angles are periodic)", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-12E8-SS-3", "family": "secondary_structure", "family_version": "0.2.0", "ability": "inference", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "right-handed α-helix", "rule": "other_reference", "reason": "距离 193°，明显更远。", "is_correct": false }, { "label": "B", "value": "left-handed α-helix", "rule": "other_reference", "reason": "距离 182°，明显更远。", "is_correct": false }, { "label": "C", "value": "β-strand", "rule": "correct", "reason": "φ = -148.4°，ψ = 142.6°，最近参考构象（31°）；与条目 SHEET 记录一致。", "is_correct": true }, { "label": "D", "value": "polyproline II", "rule": "second_nearest_reference", "reason": "次近的参考构象（距离 73°，正确者 31°）；两者易混。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "phi_deg": -148.44275311642593, "psi_deg": 142.55734800850132, "nearest_distance_deg": 31.091432804690253, "second_distance_deg": 73.48336229427628, "evidence_records": [ "SHEET 1 F 4 GLN H 3 GLN H 6 0" ], "residue": "Gln3", "limits": "参考构象中心为教科书典型值；HELIX/SHEET 为条目作者的指认，作为审核证据，不给考生。" }, "scales": { "input_nm": 1.0627887936932718, "reasoning_nm": 0.45982938140140617, "reasoning_definition": "定义 φ 与 ψ 的五个主链原子的最大间距（局部）" }, "source": "https://www.rcsb.org/structure/12E8", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/12E8.pdb": "c878844d6a622e853b8744a5c52f0ae5f6284a3b64639528226e8ce331923c6a" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-12E8-FRET-1-8", "family": "fret_efficiency", "family_version": "0.2.0", "ability": "inference", "correct_label": "C", "numeric_answer": { "value": "0.756", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "complement", "value": "0.244", "reason": "报告了 1−E（供体保留的比例）。", "is_correct": false, "absolute_error": "0.5116052858227944" }, { "label": "B", "rule": "path_length_distance", "value": "0.404", "reason": "用沿链骨架标记原子（CA）的路径长度代替空间直线距离。", "is_correct": false, "absolute_error": "0.3516052858227944" }, { "label": "C", "rule": "correct", "value": "0.756", "reason": "r = 2.0713 nm（直线距离），E = 1/(1+(r/R0)^6)。", "is_correct": true, "absolute_error": "0.0003947141772056" }, { "label": "D", "rule": "closest_atom_pair", "value": "0.877", "reason": "用两残基间最近的重原子对距离（1.803 nm）代替指定标记原子的间距。", "is_correct": false, "absolute_error": "0.1213947141772056" } ], "excluded_candidates": [ { "rule": "inverse_square_law", "value": "0.593", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "r_equals_R0_default", "value": "0.500", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": true, "always_largest": false, "mirror_pair_cue": false }, "checks": { "distance_nm": 2.0712831819912987, "R0_nm": 2.5, "path_length_nm": 2.6669320463392756, "efficiency": 0.7556052858227944, "limits": "点偶极近似，R0 为题设值；不代表真实染料位置、连接臂或取向分布。" }, "scales": { "input_nm": 7.981171195382291, "reasoning_nm": 2.0712831819912987, "reasoning_definition": "供体–受体直线距离" }, "source": "https://www.rcsb.org/structure/12E8", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/12E8.pdb": "c878844d6a622e853b8744a5c52f0ae5f6284a3b64639528226e8ce331923c6a" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-12E8-DS-7-21", "family": "disulfide_design", "family_version": "0.1.0", "ability": "design", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Ser7–Ser21", "rule": "correct", "reason": "Cα–Cα 5.39 Å，Cβ–Cβ 4.42 Å，两项均在窗口内。", "is_correct": true }, { "label": "B", "value": "His35–Trp47", "rule": "both_out", "reason": "Cα–Cα 7.72 Å、Cβ–Cβ 6.71 Å 均不在窗口内。", "is_correct": false }, { "label": "C", "value": "Asn93–Trp103", "rule": "cbeta_only", "reason": "Cβ–Cβ 4.29 Å 在窗口内，但 Cα–Cα 4.06 Å 不在 4.4–6.8 Å（只看 Cβ 会误选）。", "is_correct": false }, { "label": "D", "value": "Glu10–Thr110", "rule": "calpha_only", "reason": "Cα–Cα 6.24 Å 在窗口内，但 Cβ–Cβ 7.06 Å 不在 3.45–4.50 Å（只看 Cα 会误选）。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Ser7–Ser21", "dca": 5.393058501444244, "dcb": 4.42487559147147, "miss_ca": 0, "miss_cb": 0 }, { "label": "Glu10–Thr110", "dca": 6.240529865323939, "dcb": 7.064484694583178, "miss_ca": 0, "miss_cb": 2.564484694583178 }, { "label": "Asn93–Trp103", "dca": 4.064219605287096, "dcb": 4.2857328428169685, "miss_ca": 0.3357803947129048, "miss_cb": 0 }, { "label": "His35–Trp47", "dca": 7.715100647431638, "dcb": 6.713795498821803, "miss_ca": 0.9151006474316379, "miss_cb": 2.2137954988218027 } ], "windows": { "CA": [ 4.4, 6.8 ], "CB": [ 3.45, 4.5 ] }, "design_note": "设计选择：蛋白工程中筛选可引入二硫键的位点；证据为计算的几何距离。", "limits": "只用几何窗口筛选；不评估二面角、应变能或对折叠稳定性的实际影响。" }, "scales": { "input_nm": 0.7715100647431637, "reasoning_nm": 0.7715100647431637, "reasoning_definition": "候选残基对中最大的 Cα–Cα 距离" }, "source": "https://www.rcsb.org/structure/12E8", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/12E8.pdb": "c878844d6a622e853b8744a5c52f0ae5f6284a3b64639528226e8ce331923c6a" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-12E8-FD-25-1-11", "family": "fret_design", "family_version": "0.1.0", "ability": "design", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Tyr145–Val183", "rule": "farther_from_target", "reason": "r = 2.77 nm，E = 0.349，离目标更远。", "is_correct": false }, { "label": "B", "value": "Leu4–Arg100", "rule": "farther_from_target", "reason": "r = 1.19 nm，E = 0.989，离目标更远。", "is_correct": false }, { "label": "C", "value": "Glu1–Val11", "rule": "correct", "reason": "r = 3.04 nm，E = 0.235，最接近目标。", "is_correct": true }, { "label": "D", "value": "Leu170–Ser179", "rule": "complement", "reason": "把效率算成 1 − E时它最接近目标（0.065）。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Glu1–Val11", "r": 3.0423522116941024, "E": 0.23540453520380608 }, { "label": "Tyr145–Val183", "r": 2.7744114709249605, "E": 0.348670692285478 }, { "label": "Leu170–Ser179", "r": 1.6016862021007736, "E": 0.9353179434215624 }, { "label": "Leu4–Arg100", "r": 1.1889928384981971, "E": 0.9885596773578745 } ], "r0_nm": 2.5, "target": 0.25, "atom": "CA", "design_note": "设计选择：按目标效率选择标记位点（推断的逆问题）；证据为计算的距离与 Förster 定律。", "limits": "点偶极、取向因子已含于 R0；不含染料连接臂长度与构象涨落。" }, "scales": { "input_nm": 3.0423522116941024, "reasoning_nm": 3.0423522116941024, "reasoning_definition": "候选标记对中最大的点间距离" }, "source": "https://www.rcsb.org/structure/12E8", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/12E8.pdb": "c878844d6a622e853b8744a5c52f0ae5f6284a3b64639528226e8ce331923c6a" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1HHK-TOR-2-PHI", "family": "backbone_torsion", "family_version": "0.2.0", "ability": "perception", "correct_label": "C", "numeric_answer": { "value": "-66.1", "unit": "degree", "decimals": 1, "tolerance": "0.05" }, "option_audit": [ { "label": "A", "rule": "other_backbone_torsion", "value": "161.8", "reason": "算成同一残基的 ψ 而非 φ。", "is_correct": false, "absolute_error": "227.9432006052897" }, { "label": "B", "rule": "neighbor_residue_same_torsion", "value": "-143.5", "reason": "算成相邻残基 3 的 φ。", "is_correct": false, "absolute_error": "77.3567993947103" }, { "label": "C", "rule": "correct", "value": "-66.1", "reason": "IUPAC 符号约定的二面角；法向量与投影两种实现一致。", "is_correct": true, "absolute_error": "0.0432006052897" }, { "label": "D", "rule": "unsigned_plane_angle", "value": "113.9", "reason": "用两平面法向量夹角且方向取反，丢失符号（180°−|θ|）。", "is_correct": false, "absolute_error": "180.0432006052897" } ], "excluded_candidates": [ { "rule": "opposite_sign", "value": "66.1", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "peptide_omega", "value": "-178.4", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "backbone_bond_angle", "value": "113.7", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 3, "achieved": 3, "linear_rank": 2 }, "rank_shortcuts": { "always_smallest": false, "always_second": true, "always_third": false, "always_largest": false, "mirror_pair_cue": false }, "checks": { "normals_deg": -66.1432006052897, "projection_deg": -66.1432006052897, "implementations_agree": true, "chain_continuity_max_C_N_A": 1.5, "altloc_in_window": false, "periodic_separation": true, "residue": "Ser2", "torsion": "phi" }, "scales": { "input_nm": 0.8854569328883253, "reasoning_nm": 0.3110204012601103, "reasoning_definition": "二面角首末原子间距（局部 0.1–1 nm）" }, "source": "https://www.rcsb.org/structure/1HHK", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1HHK.pdb": "9511878db0222f69eaaddad7219b97a4f70bc1495ca0e8f27cf78e49141521a7" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "circular ascending from a target-set cut (angles are periodic)", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1HHK-SS-3", "family": "secondary_structure", "family_version": "0.2.0", "ability": "inference", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "polyproline II", "rule": "second_nearest_reference", "reason": "次近的参考构象（距离 69°，正确者 35°）；两者易混。", "is_correct": false }, { "label": "B", "value": "right-handed α-helix", "rule": "other_reference", "reason": "距离 179°，明显更远。", "is_correct": false }, { "label": "C", "value": "left-handed α-helix", "rule": "other_reference", "reason": "距离 193°，明显更远。", "is_correct": false }, { "label": "D", "value": "β-strand", "rule": "correct", "reason": "φ = -143.5°，ψ = 156.5°，最近参考构象（35°）；与条目 SHEET 记录一致。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "phi_deg": -143.49850010856565, "psi_deg": 156.50965320166142, "nearest_distance_deg": 35.42514954413908, "second_distance_deg": 69.45874051511215, "evidence_records": [ "SHEET 4 SA 8 HIS A 3 VAL A 12 -1 N ARG A 6 O TYR A 27" ], "residue": "His3", "limits": "参考构象中心为教科书典型值；HELIX/SHEET 为条目作者的指认，作为审核证据，不给考生。" }, "scales": { "input_nm": 1.0239528211787885, "reasoning_nm": 0.46896626744361897, "reasoning_definition": "定义 φ 与 ψ 的五个主链原子的最大间距（局部）" }, "source": "https://www.rcsb.org/structure/1HHK", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1HHK.pdb": "9511878db0222f69eaaddad7219b97a4f70bc1495ca0e8f27cf78e49141521a7" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1HHK-FRET-1-7", "family": "fret_efficiency", "family_version": "0.2.0", "ability": "inference", "correct_label": "D", "numeric_answer": { "value": "0.757", "unit": "", "decimals": 3, "tolerance": "0.0005" }, "option_audit": [ { "label": "A", "rule": "complement", "value": "0.243", "reason": "报告了 1−E（供体保留的比例）。", "is_correct": false, "absolute_error": "0.5142371756070698" }, { "label": "B", "rule": "r_equals_R0_default", "value": "0.500", "reason": "未计算距离，默认 r≈R0，直接取 E=0.5。", "is_correct": false, "absolute_error": "0.2572371756070698" }, { "label": "C", "rule": "path_length_distance", "value": "0.631", "reason": "用沿链骨架标记原子（CA）的路径长度代替空间直线距离。", "is_correct": false, "absolute_error": "0.1262371756070698" }, { "label": "D", "rule": "correct", "value": "0.757", "reason": "r = 2.0682 nm（直线距离），E = 1/(1+(r/R0)^6)。", "is_correct": true, "absolute_error": "0.0002371756070698" } ], "excluded_candidates": [ { "rule": "inverse_square_law", "value": "0.594", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "angstrom_nanometre_mixup", "value": "0.000", "reason": "valid but not selected (rank balance / plausibility)" }, { "rule": "closest_atom_pair", "value": "0.889", "reason": "valid but not selected (rank balance / plausibility)" } ], "rank": { "target": 4, "achieved": 4 }, "rank_shortcuts": { "always_smallest": false, "always_second": false, "always_third": false, "always_largest": true, "mirror_pair_cue": false }, "checks": { "distance_nm": 2.0682278622047425, "R0_nm": 2.5, "path_length_nm": 2.2860206532273093, "efficiency": 0.7572371756070698, "limits": "点偶极近似，R0 为题设值；不代表真实染料位置、连接臂或取向分布。" }, "scales": { "input_nm": 7.462161047578644, "reasoning_nm": 2.0682278622047425, "reasoning_definition": "供体–受体直线距离" }, "source": "https://www.rcsb.org/structure/1HHK", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1HHK.pdb": "9511878db0222f69eaaddad7219b97a4f70bc1495ca0e8f27cf78e49141521a7" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "numeric ascending (label = rank)", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1HHK-DS-5-168", "family": "disulfide_design", "family_version": "0.1.0", "ability": "design", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Tyr27–Thr31", "rule": "calpha_only", "reason": "Cα–Cα 5.37 Å 在窗口内，但 Cβ–Cβ 6.36 Å 不在 3.45–4.50 Å（只看 Cα 会误选）。", "is_correct": false }, { "label": "B", "value": "Met5–Leu168", "rule": "correct", "reason": "Cα–Cα 6.01 Å，Cβ–Cβ 4.27 Å，两项均在窗口内。", "is_correct": true }, { "label": "C", "value": "His3–Trp107", "rule": "both_out", "reason": "Cα–Cα 7.49 Å、Cβ–Cβ 7.02 Å 均不在窗口内。", "is_correct": false }, { "label": "D", "value": "Arg202–Ala246", "rule": "cbeta_only", "reason": "Cβ–Cβ 4.17 Å 在窗口内，但 Cα–Cα 4.09 Å 不在 4.4–6.8 Å（只看 Cβ 会误选）。", "is_correct": false } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Met5–Leu168", "dca": 6.0062703069375765, "dcb": 4.272987245475933, "miss_ca": 0, "miss_cb": 0 }, { "label": "Tyr27–Thr31", "dca": 5.3703985885593255, "dcb": 6.358634759128724, "miss_ca": 0, "miss_cb": 1.8586347591287238 }, { "label": "Arg202–Ala246", "dca": 4.092453298450697, "dcb": 4.167297445587489, "miss_ca": 0.3075467015493034, "miss_cb": 0 }, { "label": "His3–Trp107", "dca": 7.493555831512833, "dcb": 7.02021616476302, "miss_ca": 0.6935558315128336, "miss_cb": 2.5202161647630197 } ], "windows": { "CA": [ 4.4, 6.8 ], "CB": [ 3.45, 4.5 ] }, "design_note": "设计选择：蛋白工程中筛选可引入二硫键的位点；证据为计算的几何距离。", "limits": "只用几何窗口筛选；不评估二面角、应变能或对折叠稳定性的实际影响。" }, "scales": { "input_nm": 0.7493555831512834, "reasoning_nm": 0.7493555831512834, "reasoning_definition": "候选残基对中最大的 Cα–Cα 距离" }, "source": "https://www.rcsb.org/structure/1HHK", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1HHK.pdb": "9511878db0222f69eaaddad7219b97a4f70bc1495ca0e8f27cf78e49141521a7" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "EN-1HHK-FD-25-1-16", "family": "fret_design", "family_version": "0.1.0", "ability": "design", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Arg157–His192", "rule": "inverse_square", "reason": "把 r⁶ 写成 r²时它最接近目标（0.349）。", "is_correct": false }, { "label": "B", "value": "Lys186–Thr233", "rule": "complement", "reason": "把效率算成 1 − E时它最接近目标（0.002）。", "is_correct": false }, { "label": "C", "value": "Ala158–Thr200", "rule": "farther_from_target", "reason": "r = 5.39 nm，E = 0.143，离目标更远。", "is_correct": false }, { "label": "D", "value": "Gly1–Gly16", "rule": "correct", "reason": "r = 4.85 nm，E = 0.240，最接近目标。", "is_correct": true } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "pairs": [ { "label": "Gly1–Gly16", "r": 4.846256730714955, "E": 0.24022005861824 }, { "label": "Arg157–His192", "r": 5.4667196900883805, "E": 0.1330442328544902 }, { "label": "Lys186–Thr233", "r": 1.4379645997033446, "E": 0.9978462620815419 }, { "label": "Ala158–Thr200", "r": 5.389723764721157, "E": 0.1431710009792616 } ], "r0_nm": 4.0, "target": 0.25, "atom": "CA", "design_note": "设计选择：按目标效率选择标记位点（推断的逆问题）；证据为计算的距离与 Förster 定律。", "limits": "点偶极、取向因子已含于 R0；不含染料连接臂长度与构象涨落。" }, "scales": { "input_nm": 5.4667196900883805, "reasoning_nm": 5.4667196900883805, "reasoning_definition": "候选标记对中最大的点间距离" }, "source": "https://www.rcsb.org/structure/1HHK", "license": "wwPDB (CC0)", "legacy_qa": null, "input_hashes": { "assets/bio/1HHK.pdb": "9511878db0222f69eaaddad7219b97a4f70bc1495ca0e8f27cf78e49141521a7" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "correct at batch-balanced target; others sha256-sorted", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DES-VIN-WALLS", "family": "design_choice", "family_version": "0.1.0", "ability": "design", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "H2-NMeAc: H2 + NMeAc", "rule": "correct", "reason": "实测值满足全部目标约束，且是原文选定的结构（Design, Synthesis and Characterization of Anthracene-Walled H2（延长墙以增大疏水空腔）；Table 1 与 Conclusion（H2·NMeAc 的 Ka = 1.07 × 10⁷ M⁻¹，比 H1·NMeAc 高 41.5 倍））。", "is_correct": true, "plausibility": 3 }, { "label": "B", "value": "H1-NMeAc: H1 + NMeAc", "rule": "host_walls_not_extended", "reason": "不满足约束 affinity：同一客体，只把主体的墙从蒽缩回萘（每面 π 表面积少 46.5 Ų）：实测 Ka = 2.59 × 10⁵ M⁻¹，是蒽墙的 1/41.5，未达目标。", "is_correct": false, "plausibility": 3 }, { "label": "C", "value": "H2-NMeQ: H2 + NMeQ", "rule": "guest_not_extended", "reason": "不满足约束 affinity：主体已是蒽墙，但客体少一个稠环：实测 Ka = 1.50 × 10⁴ M⁻¹，是同主体下 NMeAc 的 1/717。", "is_correct": false, "plausibility": 3 }, { "label": "D", "value": "H1-NMeQ: H1 + NMeQ", "rule": "neither_extended", "reason": "不满足约束 affinity：主体与客体都少一个稠环：实测 Ka = 6.34 × 10³ M⁻¹，为四者最低。", "is_correct": false, "plausibility": 2 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "vincent2025-walls", "paper_choice": "H2-NMeAc", "failures": { "H2-NMeAc": [], "H1-NMeAc": [ "affinity" ], "H2-NMeQ": [ "affinity" ], "H1-NMeQ": [ "affinity" ] }, "margin": 1.2, "measured": { "H2-NMeAc": { "Ka": "(1.07 ± 0.10) × 10^7" }, "H1-NMeAc": { "Ka": "(2.59 ± 0.36) × 10^5" }, "H2-NMeQ": { "Ka": "(1.50 ± 0.05) × 10^4" }, "H1-NMeQ": { "Ka": "(6.34 ± 0.08) × 10^3" } }, "locators": { "H2-NMeAc": { "Ka": "Table 1, row NMeAc, column H2 [M^-1] PBS" }, "H1-NMeAc": { "Ka": "Table 1, row NMeAc, column H1 [M^-1] PBS" }, "H2-NMeQ": { "Ka": "Table 1, row NMeQ, column H2 [M^-1] PBS" }, "H1-NMeQ": { "Ka": "Table 1, row NMeQ, column H1 [M^-1] PBS" } }, "naive_cue": { "heuristic": "只看主体：墙越长越好", "picks": "任一 H2 组合", "is_correct": false, "note": "只认 H2 会在 H2-NMeAc 与 H2-NMeQ 之间二选一，必须同时看客体的稠环数才能定答案。" }, "notes": [ "原文给出的几何量是 MMFF 优化的萘与蒽表面积（161.5 与 208.0 Ų，每面相差 46.5 Ų）；墙的长轴（0.70 / 0.92 nm）是萘与蒽的通用几何常识，不是原文数值，仅用于候选描述与尺度标注。", "原文未给出 H1 的侧臂与溶解度，故候选描述只对 H2 写明侧臂与 ≥ 7 mM 溶解度。", "MV 的结构（4,4'-联吡啶鎓，两环以单键相连而非稠合）是通用化学常识，不是本文的表述。", "原文把 Whitesides 的表面积系数写作 “-20 cal mol^-1 K^-1”，按上下文应为 cal mol^-1 Å^-2；本题不用该系数。" ], "limits": "程序保证：四个候选都有实测值、恰好一个满足全部约束、该候选即原文选定者、题干印出的阈值就是代码执行的阈值。程序不能保证：所给结构描述足以推出答案而非靠记忆，也不能保证描述忠于原文——须对照原文位置人工核对（L1），难度由 L4 判定。" }, "scales": { "input_nm": 0.92, "reasoning_nm": 0.92, "reasoning_definition": "主体芳香墙的长轴（蒽约 0.92 nm，萘约 0.70 nm），差别即稠环数" }, "source": "Vincent, King, Murkli & Isaacs, \"Aromatic Wall Extension of Glycoluril-Derived Molecular Clips Enhances Binding of Planar Aromatic Dyes\", Chem. Eur. J. (2025), doi:10.1002/chem.202502177 (Europe PMC PMC12415320)；设计卡逐项记录原文位置（docs/assets/families/design/vincent2025-walls.json）", "license": "CC BY 4.0; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/design/vincent2025-walls.json": "5ef3d26e88693ccc8d35b4f51fc76e3a2f2ed8a36f56b946f9831aff43d10c51" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "候选按 id 排序写入附件；正确项按批次目标位置插入选项，附件顺序与答案无关", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DES-VIN-MV", "family": "design_choice", "family_version": "0.1.0", "ability": "design", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "H2-MV: H2 + MV", "rule": "extended_walls_weaken_this_guest", "reason": "不满足约束 affinity：同一客体换成蒽墙反而变弱：实测 Ka 从 1.12 × 10⁵ 降到 2.59 × 10⁴ M⁻¹（0.23 倍）。MV 是原文 14 种染料中唯一在延长墙后结合变弱的一个；原文未对这一例外给出解释。", "is_correct": false, "plausibility": 3 }, { "label": "B", "value": "H1-MV: H1 + MV", "rule": "correct", "reason": "实测值满足全部目标约束，且是原文选定的结构（Influence of π-Extension of Aromatic Walls of Host on Host·Dye Binding Affinity（逐个客体列出 H2/H1 的倍数，MV 为 0.23 倍，是唯一小于 1 的一项）；Table 1 的 MV 行）。", "is_correct": true, "plausibility": 3 }, { "label": "C", "value": "H2-NMeQ: H2 + NMeQ", "rule": "measured_inferior_analogue", "reason": "不满足约束 affinity：实测 Ka = 1.50 × 10⁴ M⁻¹，未达目标。", "is_correct": false, "plausibility": 3 }, { "label": "D", "value": "H1-NMeQ: H1 + NMeQ", "rule": "measured_inferior_analogue", "reason": "不满足约束 affinity：实测 Ka = 6.34 × 10³ M⁻¹，为四者最低。", "is_correct": false, "plausibility": 2 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "vincent2025-viologen", "paper_choice": "H1-MV", "failures": { "H1-MV": [], "H2-MV": [ "affinity" ], "H2-NMeQ": [ "affinity" ], "H1-NMeQ": [ "affinity" ] }, "margin": 1.2, "measured": { "H1-MV": { "Ka": "(1.12 ± 0.02) × 10^5" }, "H2-MV": { "Ka": "(2.59 ± 0.14) × 10^4" }, "H2-NMeQ": { "Ka": "(1.50 ± 0.05) × 10^4" }, "H1-NMeQ": { "Ka": "(6.34 ± 0.08) × 10^3" } }, "locators": { "H1-MV": { "Ka": "Table 1, row MV, column H1 [M^-1] PBS" }, "H2-MV": { "Ka": "Table 1, row MV, column H2 [M^-1] PBS" }, "H2-NMeQ": { "Ka": "Table 1, row NMeQ, column H2 [M^-1] PBS" }, "H1-NMeQ": { "Ka": "Table 1, row NMeQ, column H1 [M^-1] PBS" } }, "naive_cue": { "heuristic": "蒽墙的 π 表面积更大，总是结合更强", "picks": "H2-MV", "is_correct": false, "note": "本题正是该启发式失效的实测反例：扩大墙面反而把 Ka 压到目标以下。" }, "notes": [ "原文只报告 MV 的 0.23 倍这一事实，没有解释机理；本题的答案由实测 Ka 确定，候选描述只陈述 MV 的联吡啶鎓几何（两环以单键相连、不共平面），不替原文下结论。", "若 L1/L4 认为“未解释的反常”不宜作设计题，本题应整题退役而不是改数值。" ], "limits": "程序保证：四个候选都有实测值、恰好一个满足全部约束、该候选即原文选定者、题干印出的阈值就是代码执行的阈值。程序不能保证：所给结构描述足以推出答案而非靠记忆，也不能保证描述忠于原文——须对照原文位置人工核对（L1），难度由 L4 判定。" }, "scales": { "input_nm": 0.92, "reasoning_nm": 0.92, "reasoning_definition": "主体芳香墙的长轴（蒽约 0.92 nm，萘约 0.70 nm），差别即稠环数" }, "source": "Vincent, King, Murkli & Isaacs, \"Aromatic Wall Extension of Glycoluril-Derived Molecular Clips Enhances Binding of Planar Aromatic Dyes\", Chem. Eur. J. (2025), doi:10.1002/chem.202502177 (Europe PMC PMC12415320)；设计卡逐项记录原文位置（docs/assets/families/design/vincent2025-viologen.json）", "license": "CC BY 4.0; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/design/vincent2025-viologen.json": "87eff8876036344e1dc301e7dffd04d281506a1d1bfc101371faab855d2b6e6f" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "候选按 id 排序写入附件；正确项按批次目标位置插入选项，附件顺序与答案无关", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DES-RAN-NITRATE", "family": "design_choice", "family_version": "0.1.0", "ability": "design", "correct_label": "C", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "BU2-CHCl3: BU2 in chloroform", "rule": "strongest_binder_cue", "reason": "不满足约束 selectivity：四者中绝对结合常数最高（Ka(NO₃⁻) = 3.0 × 10⁹ M⁻¹），但比值只有 0.31，仍偏好 Br⁻ 约 3.3 倍。“结合最强”不等于“选择性方向正确”。", "is_correct": false, "plausibility": 3 }, { "label": "B", "value": "BU1-MeCN: BU1 in acetonitrile", "rule": "solvent_change_insufficient", "reason": "不满足约束 selectivity：换溶剂不改变大环几何：实测比值 0.11，在乙腈中仍偏好 Br⁻（9 倍），与在氯仿中同向。", "is_correct": false, "plausibility": 3 }, { "label": "C", "value": "BnBU-CHCl3: BnBU in chloroform", "rule": "correct", "reason": "实测值满足全部目标约束，且是原文选定的结构（Results and discussion：“BnBU preferentially binds NO3- over Br- with a selectivity of 3 in chloroform”，而 BU1 在氯仿与乙腈中都偏好 Br⁻（22 与 9 倍）；Table 1 的 NO3- 与 Br- 行）。", "is_correct": true, "plausibility": 3 }, { "label": "D", "value": "BU1-CHCl3: BU1 in chloroform", "rule": "measured_inferior_analogue", "reason": "不满足约束 selectivity：实测 Ka(NO₃⁻)/Ka(Br⁻) = 0.046：强烈偏好较小的球形 Br⁻（22 倍），方向与目标相反。", "is_correct": false, "plausibility": 3 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "rando2025-nitrate", "paper_choice": "BnBU-CHCl3", "failures": { "BnBU-CHCl3": [], "BU1-CHCl3": [ "selectivity" ], "BU2-CHCl3": [ "selectivity" ], "BU1-MeCN": [ "selectivity" ] }, "margin": 1.2, "measured": { "BnBU-CHCl3": { "Ka_NO3": "1.8 × 10^9", "Ka_Br": "6.7 × 10^8" }, "BU1-CHCl3": { "Ka_NO3": "5.1 × 10^5", "Ka_Br": "1.1 × 10^7" }, "BU2-CHCl3": { "Ka_NO3": "3.0 × 10^9", "Ka_Br": "9.8 × 10^9" }, "BU1-MeCN": { "Ka_NO3": "2.9 × 10^6", "Ka_Br": "2.6 × 10^7" } }, "locators": { "BnBU-CHCl3": { "Ka_NO3": "Table 1, row NO3-, column BnBU (CHCl3, 298.15 K, ITC)", "Ka_Br": "Table 1, row Br-, column BnBU (CHCl3, 298.15 K, ITC)" }, "BU1-CHCl3": { "Ka_NO3": "Table 1, row NO3-, column BU1 (CHCl3, 298.15 K, ITC)", "Ka_Br": "Table 1, row Br-, column BU1 (CHCl3, 298.15 K, ITC)" }, "BU2-CHCl3": { "Ka_NO3": "Table 1, row NO3-, column BU2 (CHCl3, 298.15 K, ITC)", "Ka_Br": "Table 1, row Br-, column BU2 (CHCl3, 298.15 K, ITC)" }, "BU1-MeCN": { "Ka_NO3": "Table S3 (acetonitrile, ITC); quoted in Results and discussion", "Ka_Br": "Table S3 (acetonitrile, ITC); quoted in Results and discussion" } }, "naive_cue": { "heuristic": "挑绝对结合常数最大的受体", "picks": "BU2-CHCl3", "is_correct": false, "note": "BU2 的 Ka 比 BnBU 高，但两种阴离子一起变高，选择性方向反而是错的。" }, "notes": [ "原文正文给出的 BU2/BU1 选择性（F 592、Cl 1273、Br 891、I 750）与表 1 的 Ka 一致；NO₃⁻ 的 5822 用表 1 两位有效数字算得 5882，约差 1%，应为表 1 取整所致。", "表 2 的实验 ΔGb 与表 1 的表观 Ka 并不自洽（按 ΔG = −RT ln Ka，Br⁻ 相差最大，41.4 kJ/mol 对应 1.8 × 10⁷ 而表 1 为 1.1 × 10⁷）；原文未说明两者的关系，本题只用表 1 与表 S3 的 Ka，不用表 2。", "原文未给出大环直径，尺度标注取其给出的 C-H...X- 接触长度。" ], "limits": "程序保证：四个候选都有实测值、恰好一个满足全部约束、该候选即原文选定者、题干印出的阈值就是代码执行的阈值。程序不能保证：所给结构描述足以推出答案而非靠记忆，也不能保证描述忠于原文——须对照原文位置人工核对（L1），难度由 L4 判定。" }, "scales": { "input_nm": 0.313, "reasoning_nm": 0.313, "reasoning_definition": "大环空腔内 C-H...X- 接触长度（BnBU·Cl⁻ 实测 3.13 Å）；BU1 的两个接触相差约 0.3 Å" }, "source": "Rando, Grewal, Sokolov & Kulhanek, \"Reversing selectivity of bambusuril macrocycles toward inorganic anions by installing spacious substituents on their portals\", Chem. Sci. (2025), doi:10.1039/d4sc07150f (Europe PMC PMC11639902)；设计卡逐项记录原文位置（docs/assets/families/design/rando2025-nitrate.json）", "license": "CC BY 4.0; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/design/rando2025-nitrate.json": "12a008a1e37e7dc899b4e4c87447e7915f9cbf3722d5997bc07f13059084fe4c" }, "seed": "geobench-family-v1", "target_position": 3, "option_order": "候选按 id 排序写入附件；正确项按批次目标位置插入选项，附件顺序与答案无关", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DES-RAN-BROMIDE", "family": "design_choice", "family_version": "0.1.0", "ability": "design", "correct_label": "D", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "BnBU-CHCl3: BnBU in chloroform", "rule": "measured_inferior_analogue", "reason": "不满足约束 affinity：柔性空腔能适应更大的阴离子，但对球形的 Br⁻ 实测 Ka = 6.7 × 10⁸ M⁻¹，比 BU2 低约 15 倍，未达目标。", "is_correct": false, "plausibility": 3 }, { "label": "B", "value": "BU1-MeCN: BU1 in acetonitrile", "rule": "solvent_change_insufficient", "reason": "不满足约束 affinity：换成乙腈后 BU1 的 Ka 升到 2.6 × 10⁷ M⁻¹，仍比目标低一个半数量级；空腔几何未变。", "is_correct": false, "plausibility": 3 }, { "label": "C", "value": "BU1-CHCl3: BU1 in chloroform", "rule": "distorted_cavity", "reason": "不满足约束 affinity：与 BU2 是非对映异构体、取代基完全相同，只是位置互换导致空腔被扭成螺旋（两个接触相差约 0.3 Å）：实测 Ka = 1.1 × 10⁷ M⁻¹，比 BU2 低 891 倍。", "is_correct": false, "plausibility": 3 }, { "label": "D", "value": "BU2-CHCl3: BU2 in chloroform", "rule": "correct", "reason": "实测值满足全部目标约束，且是原文选定的结构（Conclusions：“BU1 binds inorganic anions up to three orders of magnitude less strongly than BU2 … due to distortion of the BU1 cavity”；Results and discussion 给出 BU2/BU1 对 Br⁻ 的选择性 891；Table 1 的 Br- 行）。", "is_correct": true, "plausibility": 3 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "rando2025-bromide", "paper_choice": "BU2-CHCl3", "failures": { "BU2-CHCl3": [], "BnBU-CHCl3": [ "affinity" ], "BU1-CHCl3": [ "affinity" ], "BU1-MeCN": [ "affinity" ] }, "margin": 1.2, "measured": { "BU2-CHCl3": { "Ka_NO3": "3.0 × 10^9", "Ka_Br": "9.8 × 10^9" }, "BnBU-CHCl3": { "Ka_NO3": "1.8 × 10^9", "Ka_Br": "6.7 × 10^8" }, "BU1-CHCl3": { "Ka_NO3": "5.1 × 10^5", "Ka_Br": "1.1 × 10^7" }, "BU1-MeCN": { "Ka_NO3": "2.9 × 10^6", "Ka_Br": "2.6 × 10^7" } }, "locators": { "BU2-CHCl3": { "Ka_NO3": "Table 1, row NO3-, column BU2 (CHCl3, 298.15 K, ITC)", "Ka_Br": "Table 1, row Br-, column BU2 (CHCl3, 298.15 K, ITC)" }, "BnBU-CHCl3": { "Ka_NO3": "Table 1, row NO3-, column BnBU (CHCl3, 298.15 K, ITC)", "Ka_Br": "Table 1, row Br-, column BnBU (CHCl3, 298.15 K, ITC)" }, "BU1-CHCl3": { "Ka_NO3": "Table 1, row NO3-, column BU1 (CHCl3, 298.15 K, ITC)", "Ka_Br": "Table 1, row Br-, column BU1 (CHCl3, 298.15 K, ITC)" }, "BU1-MeCN": { "Ka_NO3": "Table S3 (acetonitrile, ITC); quoted in Results and discussion", "Ka_Br": "Table S3 (acetonitrile, ITC); quoted in Results and discussion" } }, "naive_cue": { "heuristic": "取代基越大越能把空腔撑稳", "picks": "BU1-CHCl3", "is_correct": false, "note": "BU1 与 BU2 的取代基一样大，只是位置不同；决定成败的是位置造成的空腔是否扭曲。" }, "notes": [ "与 rando2025-nitrate 共用同一张实测表，四个候选相同，只换目标；因此“未测过”不会被当成“不行”。", "表 2 的 ΔGb 与表 1 的 Ka 不自洽（见 rando2025-nitrate 的备注），本题不用表 2。" ], "limits": "程序保证：四个候选都有实测值、恰好一个满足全部约束、该候选即原文选定者、题干印出的阈值就是代码执行的阈值。程序不能保证：所给结构描述足以推出答案而非靠记忆，也不能保证描述忠于原文——须对照原文位置人工核对（L1），难度由 L4 判定。" }, "scales": { "input_nm": 0.313, "reasoning_nm": 0.313, "reasoning_definition": "大环空腔内 C-H...X- 接触长度（BnBU·Cl⁻ 实测 3.13 Å）；BU1 的两个接触相差约 0.3 Å" }, "source": "Rando, Grewal, Sokolov & Kulhanek, \"Reversing selectivity of bambusuril macrocycles toward inorganic anions by installing spacious substituents on their portals\", Chem. Sci. (2025), doi:10.1039/d4sc07150f (Europe PMC PMC11639902)；设计卡逐项记录原文位置（docs/assets/families/design/rando2025-bromide.json）", "license": "CC BY 4.0; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/design/rando2025-bromide.json": "1cd93de61579c31ea9b5c1bd5bc770456d18524070a5e2fd4169cd2bf14bcc3d" }, "seed": "geobench-family-v1", "target_position": 4, "option_order": "候选按 id 排序写入附件；正确项按批次目标位置插入选项，附件顺序与答案无关", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DES-CHE-SIEVE", "family": "design_choice", "family_version": "0.1.0", "ability": "design", "correct_label": "A", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "UTSA-16(Co): UTSA-16(Co), a cobalt citrate framework", "rule": "correct", "reason": "实测值满足全部目标约束，且是原文选定的结构（Conclusions：“Cu-tetrazolate (3.2-3.6 A, S > 16 at 30 K) and UTSA-16(Co) (3.4-4.4 A, S = 15) demonstrate high selectivity, although with inherently limited uptake”，并把 Cu-4Py-Me 列为“practical compromise”；Results 给出四者的 S 与 D₂ 吸附量）。", "is_correct": true, "plausibility": 3 }, { "label": "B", "value": "Cu-tetrazolate: Cu-tetrazolate, a copper tetrazolate framework", "rule": "narrowest_pore_cue", "reason": "不满足约束 capacity：孔口最窄、选择性确实最高（原文 > 16），但实测 D₂ 吸附量只有 0.2 mmol g⁻¹，容量差一个数量级。“孔越窄越好”在容量上立刻失效。", "is_correct": false, "plausibility": 3 }, { "label": "C", "value": "Ag-Bpz: Ag-Bpz, a silver bipyrazolate framework", "rule": "interpenetrated_network", "reason": "不满足约束 selectivity：孔口（3.5 Å）与最窄的一档相当，却只测到 5.5 的选择性：主要孔容来自 3.5 与 8 Å 两档且骨架高度互穿，原文把它较低的选择性与吸附量归于这种互穿结构。“孔口窄”不足以保证筛分。", "is_correct": false, "plausibility": 3 }, { "label": "D", "value": "Cu-4Py-Me: Cu-4Py-Me, the copper triazolyl-isophthalate [Cu(Me-4py-trz-ia)]", "rule": "pore_too_wide", "reason": "不满足约束 selectivity：孔口 5.5 Å 远宽于量子筛分所需，实测选择性只有 8，未达 12；它的吸附量最高（9.7 mmol g⁻¹）却不解决选择性。", "is_correct": false, "plausibility": 3 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "chetry2026-sieving", "paper_choice": "UTSA-16(Co)", "failures": { "UTSA-16(Co)": [], "Cu-tetrazolate": [ "capacity" ], "Cu-4Py-Me": [ "selectivity" ], "Ag-Bpz": [ "selectivity" ] }, "margin": 1.2, "measured": { "UTSA-16(Co)": { "S_30K": "15", "uptake_30K": "2.7 mmol g^-1" }, "Cu-tetrazolate": { "S_30K": "> 16", "uptake_30K": "0.2 mmol g^-1" }, "Cu-4Py-Me": { "S_30K": "8", "uptake_30K": "9.7 mmol g^-1" }, "Ag-Bpz": { "S_30K": "5.5", "uptake_30K": "3.8 mmol g^-1" } }, "locators": { "UTSA-16(Co)": { "S_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)", "uptake_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)" }, "Cu-tetrazolate": { "S_30K": "Conclusions（原文写 “Cu-tetrazolate (3.2-3.6 A, S_D2/H2 > 16 at 30 K)”，只给下界；此处按下界 16 记录，代码只允许它判定“满足下界型约束”，不允许用它判定不满足）", "uptake_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)" }, "Cu-4Py-Me": { "S_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)", "uptake_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)" }, "Ag-Bpz": { "S_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)", "uptake_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)" } }, "naive_cue": { "heuristic": "量子筛分靠窄孔，所以选孔口最窄的", "picks": "Cu-tetrazolate", "is_correct": false, "note": "最窄的孔确实给出最高选择性，却把容量压到 0.2 mmol g⁻¹；要同时满足两项必须退一档孔径。" }, "notes": [ "Cu-4Py-Me 的 D₂ 吸附量在正文为 9.7 mmol g⁻¹、在结论为 10.9 mmol g⁻¹，原文自相矛盾；本卡用正文值，且两个取值都不改变两道题的答案（它在容量题上都达标、在选择性题上都不达标）。", "Cu-tetrazolate 的 30 K 选择性原文只给 “> 16”（正文仅称“四者中最高”，未给数值），故按下界记录并由代码限制其用法。", "Ag-Bpz 在表 1 列有 7.9 mmol cm⁻³ 的开放金属位密度，但正文把它与其余三者一并归为“缺少可接近的开放金属位”；候选描述两头都写明，约束不使用该项。", "正文在讨论趋势时把 Cu-tetrazolate 的孔径写作“3.4 Å”，与表 1 的 3.2–3.6 Å 不同；候选描述用表 1。", "Ag-Bpz 的孔径在表 1 为 3.5–8 Å，而 Characterization of MOFs 的 Zeo++ 结果称“孔口 3.5 Å，主要贡献来自 3.5 与 8 Å 的超微孔”；候选描述两者都写明，不替原文取舍。", "原文在趋势段落称这四者“缺少可接近的开放金属位”，但 Zeo++ 段落为 Ag-Bpz 给出 7.9 mmol cm⁻³ 的开放金属位密度，原文自相矛盾；题干与候选描述把两种说法都交给考生，约束不使用该项。", "柔性 MOF（[Cu2(Et-trz-ia)2]、[Cu2(nPr-trz-ia)2]）与 Ni-MOF-74(Co) 未作候选：前者的 77 K 选择性在摘要、正文与结论中分别为 1.4–2.3、2.3 与 1.6–2.4，不自洽；后者靠开放金属位而非孔口几何，机制不同。" ], "limits": "程序保证：四个候选都有实测值、恰好一个满足全部约束、该候选即原文选定者、题干印出的阈值就是代码执行的阈值。程序不能保证：所给结构描述足以推出答案而非靠记忆，也不能保证描述忠于原文——须对照原文位置人工核对（L1），难度由 L4 判定。" }, "scales": { "input_nm": 0.8, "reasoning_nm": 0.44, "reasoning_definition": "决定动力学量子筛分的孔口直径（四个候选为 0.32–0.80 nm；判据取孔口上限一侧）" }, "source": "Chetry, Sarkar, Bakhtian & Hirscher, \"Influence of Structural Determinants on Dihydrogen Adsorption and Isotopologue Separation in Nanoporous Metal-Organic Frameworks\", ACS Appl. Mater. Interfaces (2026), doi:10.1021/acsami.5c24726 (Europe PMC PMC13022808)；设计卡逐项记录原文位置（docs/assets/families/design/chetry2026-sieving.json）", "license": "CC BY 4.0; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/design/chetry2026-sieving.json": "b00a4a582f6446e3273363cdc0044cb25765dc123170df97d8ecc86a9ecf52be" }, "seed": "geobench-family-v1", "target_position": 1, "option_order": "候选按 id 排序写入附件；正确项按批次目标位置插入选项，附件顺序与答案无关", "human_review": "pending", "catalog_admitted": false }, { "id": "FA-DES-CHE-FLOW", "family": "design_choice", "family_version": "0.1.0", "ability": "design", "correct_label": "B", "numeric_answer": null, "option_audit": [ { "label": "A", "value": "Ag-Bpz: Ag-Bpz, a silver bipyrazolate framework", "rule": "interpenetrated_network", "reason": "不满足约束 capacity：孔容中有 8 Å 的一档，但高度互穿的骨架使实测 D₂ 吸附量只有 3.8 mmol g⁻¹，仍不够；“有宽孔”不等于“有可用孔容”。", "is_correct": false, "plausibility": 3 }, { "label": "B", "value": "Cu-4Py-Me: Cu-4Py-Me, the copper triazolyl-isophthalate [Cu(Me-4py-trz-ia)]", "rule": "correct", "reason": "实测值满足全部目标约束，且是原文选定的结构（Conclusions：“Cu-4Py-Me (5.5 A, S_D2/H2 = 8) represents a practical compromise, delivering … uptake with moderate selectivity”；Results 给出 S = 8 与 D₂ 吸附量）。", "is_correct": true, "plausibility": 3 }, { "label": "C", "value": "Cu-tetrazolate: Cu-tetrazolate, a copper tetrazolate framework", "rule": "narrowest_pore_cue", "reason": "不满足约束 capacity：孔口最窄、选择性最高，但实测 D₂ 吸附量只有 0.2 mmol g⁻¹，离 5 差一个半数量级。", "is_correct": false, "plausibility": 3 }, { "label": "D", "value": "UTSA-16(Co): UTSA-16(Co), a cobalt citrate framework", "rule": "measured_inferior_analogue", "reason": "不满足约束 capacity：孔口 3.4–4.4 Å 时实测吸附量 2.7 mmol g⁻¹，选择性虽高但容量不够。", "is_correct": false, "plausibility": 3 } ], "excluded_candidates": [], "rank": null, "rank_shortcuts": null, "checks": { "card": "chetry2026-throughput", "paper_choice": "Cu-4Py-Me", "failures": { "Cu-4Py-Me": [], "Cu-tetrazolate": [ "capacity" ], "UTSA-16(Co)": [ "capacity" ], "Ag-Bpz": [ "capacity" ] }, "margin": 1.2, "measured": { "Cu-4Py-Me": { "S_30K": "8", "uptake_30K": "9.7 mmol g^-1" }, "Cu-tetrazolate": { "S_30K": "> 16", "uptake_30K": "0.2 mmol g^-1" }, "UTSA-16(Co)": { "S_30K": "15", "uptake_30K": "2.7 mmol g^-1" }, "Ag-Bpz": { "S_30K": "5.5", "uptake_30K": "3.8 mmol g^-1" } }, "locators": { "Cu-4Py-Me": { "S_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)", "uptake_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)" }, "Cu-tetrazolate": { "S_30K": "Conclusions（原文写 “Cu-tetrazolate (3.2-3.6 A, S_D2/H2 > 16 at 30 K)”，只给下界；此处按下界 16 记录，代码只允许它判定“满足下界型约束”，不允许用它判定不满足）", "uptake_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)" }, "UTSA-16(Co)": { "S_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)", "uptake_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)" }, "Ag-Bpz": { "S_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)", "uptake_30K": "Results and Discussion, Dihydrogen Isotopologues Separation (TDS, Texp = 30 K, pexp = 100 mbar, texp = 10 min)" } }, "naive_cue": { "heuristic": "量子筛分靠窄孔，所以选孔口最窄的", "picks": "Cu-tetrazolate", "is_correct": false, "note": "与 chetry2026-sieving 共用同一张实测表，只换目标：目标改成通量后答案从最窄孔换到最宽孔。" }, "notes": [ "Cu-4Py-Me 的 D₂ 吸附量在正文为 9.7 mmol g⁻¹、在结论为 10.9 mmol g⁻¹，原文自相矛盾；本卡用正文值，且两个取值都不改变两道题的答案（它在容量题上都达标、在选择性题上都不达标）。", "Cu-tetrazolate 的 30 K 选择性原文只给 “> 16”（正文仅称“四者中最高”，未给数值），故按下界记录并由代码限制其用法。", "Ag-Bpz 在表 1 列有 7.9 mmol cm⁻³ 的开放金属位密度，但正文把它与其余三者一并归为“缺少可接近的开放金属位”；候选描述两头都写明，约束不使用该项。", "正文在讨论趋势时把 Cu-tetrazolate 的孔径写作“3.4 Å”，与表 1 的 3.2–3.6 Å 不同；候选描述用表 1。", "Ag-Bpz 的孔径在表 1 为 3.5–8 Å，而 Characterization of MOFs 的 Zeo++ 结果称“孔口 3.5 Å，主要贡献来自 3.5 与 8 Å 的超微孔”；候选描述两者都写明，不替原文取舍。", "原文在趋势段落称这四者“缺少可接近的开放金属位”，但 Zeo++ 段落为 Ag-Bpz 给出 7.9 mmol cm⁻³ 的开放金属位密度，原文自相矛盾；题干与候选描述把两种说法都交给考生，约束不使用该项。", "柔性 MOF（[Cu2(Et-trz-ia)2]、[Cu2(nPr-trz-ia)2]）与 Ni-MOF-74(Co) 未作候选：前者的 77 K 选择性在摘要、正文与结论中分别为 1.4–2.3、2.3 与 1.6–2.4，不自洽；后者靠开放金属位而非孔口几何，机制不同。" ], "limits": "程序保证：四个候选都有实测值、恰好一个满足全部约束、该候选即原文选定者、题干印出的阈值就是代码执行的阈值。程序不能保证：所给结构描述足以推出答案而非靠记忆，也不能保证描述忠于原文——须对照原文位置人工核对（L1），难度由 L4 判定。" }, "scales": { "input_nm": 0.8, "reasoning_nm": 0.44, "reasoning_definition": "决定动力学量子筛分的孔口直径（四个候选为 0.32–0.80 nm；判据取孔口上限一侧）" }, "source": "Chetry, Sarkar, Bakhtian & Hirscher, \"Influence of Structural Determinants on Dihydrogen Adsorption and Isotopologue Separation in Nanoporous Metal-Organic Frameworks\", ACS Appl. Mater. Interfaces (2026), doi:10.1021/acsami.5c24726 (Europe PMC PMC13022808)；设计卡逐项记录原文位置（docs/assets/families/design/chetry2026-throughput.json）", "license": "CC BY 4.0; facts and numbers only, no text or figures reproduced", "legacy_qa": null, "input_hashes": { "assets/families/design/chetry2026-throughput.json": "3fdb8511d681b9568e8aa57a04a0bcdf3fc6d8fd22dcc181040fa177aa8833db" }, "seed": "geobench-family-v1", "target_position": 2, "option_order": "候选按 id 排序写入附件；正确项按批次目标位置插入选项，附件顺序与答案无关", "human_review": "pending", "catalog_admitted": false } ], "stage_records": [ { "id": "FA-ANG-BCD", "family": "named_bond_angle", "define": { "family": "named_bond_angle", "version": "0.2.0", "ability": "perception", "output": "choice+numeric", "module": "task_families/local_geometry.py" }, "construct": { "inputs": [ { "name": "BCD.xyz", "format": "xyz", "chars": 3249 } ], "candidates_considered": 10 }, "verify": { "four_options_verified": true, "unique_correct": true, "correct_label": "D", "checks": [ 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"task_families/local_geometry.py" }, "construct": { "inputs": [ { "name": "1HHK-A2-excerpt.pdb", "format": "pdb-excerpt", "chars": 1584 } ], "candidates_considered": 7 }, "verify": { "four_options_verified": true, "unique_correct": true, "correct_label": "C", "checks": [ "implementations_agree", "periodic_separation" ] }, "modules": { "M0": "范围与尺度：spec.scope + scales（输入尺度、推理尺度定义）", "M1": "材料：docs/assets 输入、来源、许可与 SHA-256", "M2": "证据：计算器复核或数据集性质记录（审核侧）", "M3": "题型契约：registry.json 中的族定义与适用条件", "M4": "构造：族函数生成题干、正确值与候选错误机制", "M5": "质量：四项逐一核验、唯一性、分隔、捷径诊断", "M6": "导出：学生包 / 审核包分离与运行快照" } }, { "id": "EN-1HHK-SS-3", "family": "secondary_structure", "define": { "family": "secondary_structure", "version": "0.2.0", "ability": "inference", "output": "choice", "module": "task_families/local_geometry.py" }, "construct": { "inputs": [ { "name": "1HHK-A3-excerpt.pdb", "format": "pdb-excerpt", "chars": 1742 } ], "candidates_considered": 4 }, "verify": { "four_options_verified": true, "unique_correct": true, "correct_label": "D", "checks": [] }, "modules": { "M0": "范围与尺度：spec.scope + scales（输入尺度、推理尺度定义）", "M1": "材料：docs/assets 输入、来源、许可与 SHA-256", "M2": "证据：计算器复核或数据集性质记录（审核侧）", "M3": "题型契约：registry.json 中的族定义与适用条件", "M4": "构造：族函数生成题干、正确值与候选错误机制", "M5": "质量：四项逐一核验、唯一性、分隔、捷径诊断", "M6": "导出：学生包 / 审核包分离与运行快照" } }, { "id": "EN-1HHK-FRET-1-7", "family": "fret_efficiency", "define": { "family": "fret_efficiency", "version": "0.2.0", "ability": "inference", "output": "choice+numeric", "module": "task_families/scattering.py" }, "construct": { "inputs": [ { "name": "1HHK-chainA.pdb", "format": "pdb-excerpt", "chars": 177517 } ], "candidates_considered": 7 }, "verify": { "four_options_verified": true, "unique_correct": true, "correct_label": "D", "checks": [] }, "modules": { "M0": "范围与尺度：spec.scope + scales（输入尺度、推理尺度定义）", "M1": "材料：docs/assets 输入、来源、许可与 SHA-256", "M2": "证据：计算器复核或数据集性质记录（审核侧）", "M3": "题型契约：registry.json 中的族定义与适用条件", "M4": "构造：族函数生成题干、正确值与候选错误机制", "M5": "质量：四项逐一核验、唯一性、分隔、捷径诊断", "M6": "导出：学生包 / 审核包分离与运行快照" } }, { "id": "EN-1HHK-DS-5-168", "family": "disulfide_design", "define": { "family": "disulfide_design", "version": "0.1.0", "ability": "design", "output": "choice", "module": "task_families/protein_design.py" }, "construct": { "inputs": [ { "name": "1HHK-168-design-excerpt.pdb", "format": "pdb-excerpt", "chars": 5929 } ], "candidates_considered": 4 }, "verify": { "four_options_verified": true, "unique_correct": true, "correct_label": "B", "checks": [] }, "modules": { "M0": "范围与尺度：spec.scope + scales（输入尺度、推理尺度定义）", "M1": "材料：docs/assets 输入、来源、许可与 SHA-256", "M2": "证据：计算器复核或数据集性质记录（审核侧）", "M3": "题型契约：registry.json 中的族定义与适用条件", "M4": "构造：族函数生成题干、正确值与候选错误机制", "M5": "质量：四项逐一核验、唯一性、分隔、捷径诊断", "M6": "导出：学生包 / 审核包分离与运行快照" } }, { "id": "EN-1HHK-FD-25-1-16", "family": "fret_design", "define": { "family": "fret_design", "version": "0.1.0", "ability": "design", "output": "choice", "module": "task_families/protein_design.py" }, "construct": { "inputs": [ { "name": "1HHK-16-design-excerpt.pdb", "format": "pdb-excerpt", "chars": 4507 } ], "candidates_considered": 4 }, "verify": { "four_options_verified": true, "unique_correct": true, "correct_label": "D", "checks": [] }, "modules": { "M0": "范围与尺度：spec.scope + scales（输入尺度、推理尺度定义）", "M1": "材料：docs/assets 输入、来源、许可与 SHA-256", "M2": "证据：计算器复核或数据集性质记录（审核侧）", "M3": "题型契约：registry.json 中的族定义与适用条件", "M4": "构造：族函数生成题干、正确值与候选错误机制", "M5": "质量：四项逐一核验、唯一性、分隔、捷径诊断", "M6": "导出：学生包 / 审核包分离与运行快照" } }, { "id": "FA-DES-VIN-WALLS", "family": "design_choice", "define": { "family": "design_choice", "version": "0.1.0", "ability": "design", "output": "choice", "module": "task_families/paper_design.py" }, "construct": { "inputs": [ { "name": "candidates.txt", "format": "text", "chars": 1760 } ], "candidates_considered": 4 }, "verify": { "four_options_verified": true, "unique_correct": true, "correct_label": "A", "checks": [] }, "modules": { "M0": "范围与尺度：spec.scope + scales（输入尺度、推理尺度定义）", "M1": "材料：docs/assets 输入、来源、许可与 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"design", "output": "choice", "module": "task_families/paper_design.py" }, "construct": { "inputs": [ { "name": "candidates.txt", "format": "text", "chars": 1391 } ], "candidates_considered": 4 }, "verify": { "four_options_verified": true, "unique_correct": true, "correct_label": "C", "checks": [] }, "modules": { "M0": "范围与尺度：spec.scope + scales（输入尺度、推理尺度定义）", "M1": "材料：docs/assets 输入、来源、许可与 SHA-256", "M2": "证据：计算器复核或数据集性质记录（审核侧）", "M3": "题型契约：registry.json 中的族定义与适用条件", "M4": "构造：族函数生成题干、正确值与候选错误机制", "M5": "质量：四项逐一核验、唯一性、分隔、捷径诊断", "M6": "导出：学生包 / 审核包分离与运行快照" } }, { "id": "FA-DES-RAN-BROMIDE", "family": "design_choice", "define": { "family": "design_choice", "version": "0.1.0", "ability": "design", "output": "choice", "module": "task_families/paper_design.py" }, "construct": { "inputs": [ { "name": "candidates.txt", "format": "text", "chars": 1391 } ], "candidates_considered": 4 }, "verify": { "four_options_verified": true, "unique_correct": true, "correct_label": "D", "checks": [] }, "modules": { "M0": "范围与尺度：spec.scope + scales（输入尺度、推理尺度定义）", "M1": "材料：docs/assets 输入、来源、许可与 SHA-256", "M2": "证据：计算器复核或数据集性质记录（审核侧）", "M3": "题型契约：registry.json 中的族定义与适用条件", "M4": "构造：族函数生成题干、正确值与候选错误机制", "M5": "质量：四项逐一核验、唯一性、分隔、捷径诊断", "M6": "导出：学生包 / 审核包分离与运行快照" } }, { "id": "FA-DES-CHE-SIEVE", "family": "design_choice", "define": { "family": "design_choice", "version": "0.1.0", "ability": "design", "output": "choice", "module": "task_families/paper_design.py" }, "construct": { "inputs": [ { "name": "candidates.txt", "format": "text", "chars": 1074 } ], "candidates_considered": 4 }, "verify": { "four_options_verified": true, "unique_correct": true, "correct_label": "A", "checks": [] }, "modules": { "M0": "范围与尺度：spec.scope + scales（输入尺度、推理尺度定义）", "M1": "材料：docs/assets 输入、来源、许可与 SHA-256", "M2": "证据：计算器复核或数据集性质记录（审核侧）", "M3": "题型契约：registry.json 中的族定义与适用条件", "M4": "构造：族函数生成题干、正确值与候选错误机制", "M5": "质量：四项逐一核验、唯一性、分隔、捷径诊断", "M6": "导出：学生包 / 审核包分离与运行快照" } }, { "id": "FA-DES-CHE-FLOW", "family": "design_choice", "define": { "family": "design_choice", "version": "0.1.0", "ability": "design", "output": "choice", "module": "task_families/paper_design.py" }, "construct": { "inputs": [ { "name": "candidates.txt", "format": "text", "chars": 1074 } ], "candidates_considered": 4 }, "verify": { "four_options_verified": true, "unique_correct": true, "correct_label": "B", "checks": [] }, "modules": { "M0": "范围与尺度：spec.scope + scales（输入尺度、推理尺度定义）", "M1": "材料：docs/assets 输入、来源、许可与 SHA-256", "M2": "证据：计算器复核或数据集性质记录（审核侧）", "M3": "题型契约：registry.json 中的族定义与适用条件", "M4": "构造：族函数生成题干、正确值与候选错误机制", "M5": "质量：四项逐一核验、唯一性、分隔、捷径诊断", "M6": "导出：学生包 / 审核包分离与运行快照" } } ], "code": { "task_families/__init__.py": "\"\"\"Reusable task families. Each family id maps to one build function and one\nability; the engine never dispatches by question ID.\"\"\"\nfrom . import local_geometry, force_path, extinction, conformer_design, extent_choice, stereo, crystal, scattering, assembly, superlattice, photonic, moire, hostguest, quantum_dot, diffraction_design, protein_design, vortex, cholesteric, rotational, hbond, evidence, paper_design\n\nFAMILIES = {\n 'named_bond_angle': dict(build=local_geometry.build_bond_angle, ability='perception',\n output='choice+numeric', version=local_geometry.VERSION, module='task_families/local_geometry.py'),\n 'backbone_torsion': dict(build=local_geometry.build_backbone_torsion, ability='perception',\n output='choice+numeric', version=local_geometry.VERSION, module='task_families/local_geometry.py'),\n 'extent_choice_v2': dict(build=extent_choice.build, ability='perception',\n output='choice+numeric', version=extent_choice.VERSION, module='task_families/extent_choice.py'),\n 'force_path_derivative': dict(build=force_path.build, ability='inference',\n output='choice+numeric', version=force_path.VERSION, module='task_families/force_path.py'),\n 'kinematic_extinction': dict(build=extinction.build, ability='inference',\n output='choice', version=extinction.VERSION, module='task_families/extinction.py'),\n 'conformer_target_selection': dict(build=conformer_design.build, ability='design',\n output='choice', version=conformer_design.VERSION, module='task_families/conformer_design.py'),\n 'stereo_relationship': dict(build=stereo.build_relationship, ability='perception',\n output='choice', version=stereo.VERSION, module='task_families/stereo.py'),\n 'stereo_property_inference': dict(build=stereo.build_property, ability='inference',\n output='choice', version=stereo.VERSION, module='task_families/stereo.py'),\n 'stereo_design_selection': dict(build=stereo.build_design, ability='design',\n output='choice', version=stereo.VERSION, module='task_families/stereo.py'),\n 'named_bond_distance': dict(build=local_geometry.build_bond_distance, ability='perception',\n output='choice+numeric', version=local_geometry.VERSION, module='task_families/local_geometry.py'),\n 'coordination_shell': dict(build=crystal.build_coordination, ability='perception',\n output='choice', version=crystal.VERSION, module='task_families/crystal.py'),\n 'first_diffraction_peak': dict(build=crystal.build_first_peak, ability='inference',\n output='choice+numeric', version=crystal.VERSION, module='task_families/crystal.py'),\n 'fret_efficiency': dict(build=scattering.build_fret, ability='inference',\n output='choice+numeric', version=scattering.VERSION, module='task_families/scattering.py'),\n 'guinier_intensity': dict(build=scattering.build_guinier, ability='inference',\n output='choice+numeric', version=scattering.VERSION, module='task_families/scattering.py'),\n 'assembly_extent': dict(build=assembly.build_extent, ability='perception',\n output='choice+numeric', version=assembly.VERSION, module='task_families/assembly.py'),\n 'assembly_rg': dict(build=assembly.build_rg, ability='perception',\n output='choice+numeric', version=assembly.VERSION, module='task_families/assembly.py'),\n 'capsid_architecture': dict(build=assembly.build_capsid, ability='inference',\n output='choice+numeric', version=assembly.VERSION, module='task_families/assembly.py'),\n 'debye_intensity': dict(build=assembly.build_debye, ability='inference',\n output='choice+numeric', version=assembly.VERSION, module='task_families/assembly.py'),\n 'scattering_q_design': dict(build=assembly.build_q_design, ability='design',\n output='choice+numeric', version=assembly.VERSION, module='task_families/assembly.py'),\n 'superlattice_shell': dict(build=superlattice.build_shell, ability='perception',\n output='choice', version=superlattice.VERSION, module='task_families/superlattice.py'),\n 'superlattice_metric': dict(build=superlattice.build_perception, ability='perception',\n output='choice+numeric', version=superlattice.VERSION, module='task_families/superlattice.py'),\n 'superlattice_saxs': dict(build=superlattice.build_inference, ability='inference',\n output='choice+numeric', version=superlattice.VERSION, module='task_families/superlattice.py'),\n 'superlattice_design': dict(build=superlattice.build_design, ability='design',\n output='choice', version=superlattice.VERSION, module='task_families/superlattice.py'),\n 'opal_geometry': dict(build=photonic.build_geometry, ability='perception',\n output='choice+numeric', version=photonic.VERSION, module='task_families/photonic.py'),\n 'opal_bragg': dict(build=photonic.build_bragg, ability='inference',\n output='choice+numeric', version=photonic.VERSION, module='task_families/photonic.py'),\n 'opal_design': dict(build=photonic.build_design, ability='design',\n output='choice', version=photonic.VERSION, module='task_families/photonic.py'),\n 'moire_geometry': dict(build=moire.build_geometry, ability='perception',\n output='choice+numeric', version=moire.VERSION, module='task_families/moire.py'),\n 'moire_inference': dict(build=moire.build_inference, ability='inference',\n output='choice+numeric', version=moire.VERSION, module='task_families/moire.py'),\n 'moire_design': dict(build=moire.build_design, ability='design',\n output='choice', version=moire.VERSION, module='task_families/moire.py'),\n 'secondary_structure': dict(build=local_geometry.build_secondary_structure, ability='inference',\n output='choice', version=local_geometry.VERSION, module='task_families/local_geometry.py'),\n 'binding_evidence_choice': dict(build=hostguest.build_evidence, ability='inference',\n output='choice', version=hostguest.VERSION, module='task_families/hostguest.py'),\n 'binding_design_choice': dict(build=hostguest.build_design, ability='design',\n output='choice', version=hostguest.VERSION, module='task_families/hostguest.py'),\n 'qdot_optics': dict(build=quantum_dot.build_inference, ability='inference',\n output='choice+numeric', version=quantum_dot.VERSION, module='task_families/quantum_dot.py'),\n 'qdot_design': dict(build=quantum_dot.build_design, ability='design',\n output='choice', version=quantum_dot.VERSION, module='task_families/quantum_dot.py'),\n 'diffraction_design': dict(build=diffraction_design.build, ability='design',\n output='choice', version=diffraction_design.VERSION, module='task_families/diffraction_design.py'),\n 'disulfide_design': dict(build=protein_design.build_disulfide, ability='design',\n output='choice', version=protein_design.VERSION, module='task_families/protein_design.py'),\n 'fret_design': dict(build=protein_design.build_fret, ability='design',\n output='choice', version=protein_design.VERSION, module='task_families/protein_design.py'),\n 'vortex_geometry': dict(build=vortex.build_geometry, ability='perception',\n output='choice+numeric', version=vortex.VERSION, module='task_families/vortex.py'),\n 'vortex_inference': dict(build=vortex.build_inference, ability='inference',\n output='choice+numeric', version=vortex.VERSION, module='task_families/vortex.py'),\n 'vortex_design': dict(build=vortex.build_design, ability='design',\n output='choice', version=vortex.VERSION, module='task_families/vortex.py'),\n 'cholesteric_geometry': dict(build=cholesteric.build_geometry, ability='perception',\n output='choice+numeric', version=cholesteric.VERSION, module='task_families/cholesteric.py'),\n 'cholesteric_optics': dict(build=cholesteric.build_inference, ability='inference',\n output='choice+numeric', version=cholesteric.VERSION, module='task_families/cholesteric.py'),\n 'cholesteric_design': dict(build=cholesteric.build_design, ability='design',\n output='choice', version=cholesteric.VERSION, module='task_families/cholesteric.py'),\n 'rotational_line': dict(build=rotational.build_line, ability='inference',\n output='choice+numeric', version=rotational.VERSION, module='task_families/rotational.py'),\n 'isotopologue_design': dict(build=rotational.build_isotopologue, ability='design',\n output='choice', version=rotational.VERSION, module='task_families/rotational.py'),\n 'hbond_geometry': dict(build=hbond.build_geometry, ability='perception',\n output='choice+numeric', version=hbond.VERSION, module='task_families/hbond.py'),\n 'hbond_criteria': dict(build=hbond.build_criteria, ability='inference',\n output='choice', version=hbond.VERSION, module='task_families/hbond.py'),\n 'evidence_quantity': dict(build=evidence.build_quantity, ability='inference',\n output='choice', version=evidence.VERSION, module='task_families/evidence.py'),\n 'evidence_elimination': dict(build=evidence.build_elimination, ability='inference',\n output='choice', version=evidence.VERSION, module='task_families/evidence.py'),\n 'design_choice': dict(build=paper_design.build, ability='design',\n output='choice', version=paper_design.VERSION, module='task_families/paper_design.py'),\n}\n", "task_families/assembly.py": "\"\"\"Large assemblies (10-1000 nm): whole-particle size, capsid architecture and whole-particle scattering.\n\nInputs are the reduced public assets built by tools/build_assembly_assets.py (one point per\nresidue, or per-chain centroids after the deposited icosahedral expansion). The reasoning\nscale is the whole particle, so these questions genuinely sit in the 10-100 / 100-1000 nm\ncells; local quantities such as neighbouring-subunit spacing (~5 nm) are deliberately not\nused here because they would belong to the 1-10 nm cell.\n\"\"\"\nimport math\nfrom decimal import Decimal, localcontext\nimport numpy as np\nfrom . import kit\n\nVERSION = '0.3.0'\nALLOWED_T = sorted({h * h + h * k + k * k for h in range(0, 16) for k in range(0, 16) if h + k > 0})\n\n\ndef load(root, spec):\n raw = (root / 'docs' / spec['asset']).read_bytes()\n text = raw.decode('utf-8')\n if spec['asset'].endswith('.xyz'):\n elements, points = kit.parse_xyz(text, max_atoms=20000)\n labels = elements\n else:\n rows = [line.split() for line in text.splitlines()[1:] if line.strip()]\n labels, points = [r[0] for r in rows], [tuple(float(x) for x in r[2:5]) for r in rows]\n fmt = 'xyz' if spec['asset'].endswith('.xyz') else 'centroid-table'\n return text, fmt, labels, points, kit.sha256(raw)\n\n\ndef select(labels, points, component):\n return [p for l, p in zip(labels, points) if component in (None, l)]\n\n\n_DMAX = {}\n\n\ndef dmax_pair(points):\n \"\"\"Chunked float search, then Decimal re-evaluation of the winning pair (cached per point set).\"\"\"\n cache_key = (len(points), points[0], points[-1], hash(tuple(points)))\n if cache_key in _DMAX:\n return _DMAX[cache_key]\n a = np.asarray(points, dtype=float)\n best, pair = -1.0, None\n for start in range(0, len(a), 1000):\n block = a[start:start + 1000]\n d2 = ((block[:, None, :] - a[None, :, :]) ** 2).sum(axis=2)\n i, j = np.unravel_index(np.argmax(d2), d2.shape)\n if d2[i, j] > best:\n best, pair = float(d2[i, j]), (start + int(i), int(j))\n with localcontext() as ctx:\n ctx.prec = 40\n exact = sum((Decimal(repr(points[pair[0]][k])) - Decimal(repr(points[pair[1]][k]))) ** 2 for k in range(3)).sqrt()\n if abs(float(exact) - math.sqrt(best)) > 1e-6:\n raise ValueError('Decimal re-evaluation disagrees')\n _DMAX[cache_key] = (float(exact), pair)\n return _DMAX[cache_key]\n\n\ndef rg(points):\n a = np.asarray(points, dtype=float)\n value = float(np.sqrt(((a - a.mean(axis=0)) ** 2).sum(axis=1).mean()))\n with localcontext() as ctx:\n ctx.prec = 40\n n = len(points)\n c = [sum(Decimal(repr(p[k])) for p in points) / n for k in range(3)]\n exact = (sum(sum((Decimal(repr(p[k])) - c[k]) ** 2 for k in range(3)) for p in points) / n).sqrt()\n if abs(float(exact) - value) > 1e-6:\n raise ValueError('Decimal centroid formula disagrees')\n return float(exact)\n\n\ndef size_candidates(points, others):\n a = np.asarray(points, dtype=float)\n radii = np.sqrt(((a - a.mean(axis=0)) ** 2).sum(axis=1))\n span = a.max(axis=0) - a.min(axis=0)\n r = rg(points)\n out = [dict(rule='bounding_box_diagonal', value=float(np.sqrt((span ** 2).sum())), plausibility=3,\n reason='用坐标轴对齐包围盒对角线代替实际最大间距。'),\n dict(rule='centroid_diameter', value=float(2 * radii.max()), plausibility=2, reason='用两倍最大中心距代替最大点对间距。'),\n dict(rule='largest_axis_span', value=float(span.max()), plausibility=2, reason='只取单一坐标轴上的最大跨度。'),\n dict(rule='mean_radius', value=float(radii.mean()), plausibility=2, reason='用中心距的算术平均。'),\n dict(rule='max_radius', value=float(radii.max()), plausibility=2, reason='用最大中心距（半径而非直径或均方根）。'),\n dict(rule='sphere_radius_from_rg', value=r * math.sqrt(5 / 3), plausibility=2, reason='按实心球关系 R = √(5/3)·Rg 换成半径。'),\n dict(rule='two_rg', value=2 * r, plausibility=1, reason='把回转半径乘二。'),\n dict(rule='radius_of_gyration', value=r, plausibility=1, reason='把回转半径当作所问的量。'),\n dict(rule='single_axis_rms', value=float(np.sqrt(((a - a.mean(axis=0)) ** 2).mean(axis=0).max())), plausibility=2,\n reason='只算了一个坐标轴方向的均方根离散度，而不是三维距离。')]\n # v0.3.0: solid-sphere conversions in both directions. For hollow shells most other size estimates coincide with\n # Dmax (rejected as too close), so the answer could never be A for Dmax or C/D for Rg (enumeration probe runs/enum-v23).\n dm = dmax_pair(points)[0]\n out += [dict(rule='sphere_diameter_from_rg', value=2 * r * math.sqrt(5 / 3), plausibility=2,\n reason='按实心球关系由回转半径推直径 D = 2√(5/3)·Rg（空心外壳会高估）。'),\n dict(rule='rg_from_dmax_solid_sphere', value=math.sqrt(3 / 5) * dm / 2, plausibility=2,\n reason='按实心球关系由最大尺寸估算回转半径 Rg = √(3/5)·Dmax/2（空心外壳会低估）。')]\n if others is not None:\n out.append(dict(rule='wrong_selection', value=dmax_pair(others)[0], plausibility=3,\n reason='用了全部组分的点，而题目只问指定组分。'))\n return out\n\n\ndef build_size(spec, root, seed, measure):\n text, fmt, labels, points, digest = load(root, spec)\n chosen = select(labels, points, spec.get('component'))\n others = points if spec.get('component') and len(chosen) < len(points) else None\n if measure == 'extent':\n value = dmax_pair(chosen)[0] / 10\n ask = 'the largest distance between any two of the selected points'\n else:\n value = rg(chosen) / 10\n ask = 'the equal-weight radius of gyration of the selected points (every point weighted equally)'\n cands = [dict(c, value=c['value'] / 10) for c in size_candidates(chosen, others)\n if not (measure == 'extent' and c['rule'] == 'radius_of_gyration') and not (measure == 'rg' and c['rule'] == 'two_rg')]\n if measure == 'rg':\n cands.append(dict(rule='max_distance', value=dmax_pair(chosen)[0] / 10, plausibility=1, reason='报告了最大点对间距。'))\n decimals, tol, sep = 2, '0.005', '0.30'\n picked, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=decimals, tolerance=tol, min_separation=sep, seed=seed,\n context=spec['id'], lower=0, target=spec.get('target_position'),\n distractor_separation='0.10')\n kit.require_rank(spec, goal, rank)\n options, audit = kit.label_numeric(value, picked, decimals=decimals, unit='nm', seed=seed, context=spec['id'],\n correct_reason='按定义在所选点上计算（numpy 分块搜索 + Decimal 复核）。')\n key = kit.validate_numeric(options, value, decimals=decimals, tolerance=tol, min_separation=sep, unit='nm',\n distractor_separation='0.10')\n which = ('all points labelled %s' % spec['component']) if spec.get('component') else 'all supplied points'\n question = ('%s Select %s. What is %s, in nanometres?' % (spec['context'], which, ask))\n dm = dmax_pair(chosen)[0] / 10\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name=spec['asset'].rsplit('/', 1)[1], format=fmt, unit='angstrom', text=text)],\n numeric=dict(value=kit.display(value, decimals), unit='nm', decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=dict(points=len(chosen), component=spec.get('component'), value_nm=value, dmax_nm=dm,\n limits='约简表示（每残基一点或每链质心）上的几何量；不是溶液中的流体力学尺寸。'),\n scales=dict(input_nm=dmax_pair(points)[0] / 10, reasoning_nm=dm, reasoning_definition='所选点集的最大间距（整个颗粒）'),\n input_hashes={spec['asset']: digest})\n\n\ndef build_extent(spec, root, seed):\n return build_size(spec, root, seed, 'extent')\n\n\ndef build_rg(spec, root, seed):\n return build_size(spec, root, seed, 'rg')\n\n\ndef build_trimer_capsid(spec, text, fmt, points, shell, digest, seed):\n \"\"\"Large dsDNA-virus capsids (e.g. PBCV-1): the major capsid protein forms trimeric pseudo-hexameric\n capsomers, 10(T-1) of them, and the 12 pentons are a different protein, so N = 30(T-1).\"\"\"\n n = len(shell)\n if n % 30 or n // 30 + 1 not in ALLOWED_T:\n raise ValueError('Major-capsid-protein copies are not 30(T-1) for an allowed T')\n t = n // 30 + 1\n near = sorted((x for x in ALLOWED_T if x != t), key=lambda x: (abs(x - t), x))\n cands = [dict(rule='monomer_60T_rule', value=n / 60, plausibility=3, reason='按单体外壳 N = 60T 计算（忽略三聚体壳粒）。'),\n dict(rule='trimers_as_60T', value=n / 180, plausibility=2, reason='把三聚体数当作 60T 个亚基。'),\n dict(rule='forgot_pentons', value=n / 30, plausibility=3, reason='漏掉 +1：三聚体壳粒只占 10(T−1)，五邻体另由其他蛋白构成。'),\n dict(rule='hexamer_rule', value=n / 60 + 1, plausibility=2, reason='把三聚体当成六聚体计（N = 60(T−1)）。')]\n cands += [dict(rule='neighbouring_allowed_T_%d' % x, value=x, plausibility=1, reason='相邻的允许三角剖分数 T=%d；与 N/30 + 1 不符。' % x)\n for x in near[:2]]\n picked, rejected, goal, rank = kit.choose_numeric(t, [c for c in cands if c['value'] == int(c['value'])], decimals=0,\n tolerance='0.4', min_separation='0.9', seed=seed, context=spec['id'],\n lower=0, target=spec.get('target_position'))\n options, audit = kit.label_numeric(t, picked, decimals=0, unit='', seed=seed, context=spec['id'],\n correct_reason='N = %d 个 %s，三聚体壳粒 N/3 = 10(T−1)，T = N/30 + 1 = %d。' % (n, spec['component'], t))\n key = kit.validate_numeric(options, t, decimals=0, tolerance='0.4', min_separation='0.9', unit='')\n question = ('%s Each row is one copy of a protein, labelled by component. In this capsid the major capsid protein %s forms trimeric '\n 'pseudo-hexameric capsomers, and the 12 pentamers at the vertices are formed by a different protein. What is the '\n 'triangulation number T of the icosahedral shell?' % (spec['context'], spec['component']))\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name=spec['asset'].rsplit('/', 1)[1], format=fmt, unit='angstrom', text=text)],\n numeric=dict(value=str(t), unit='', decimals=0, tolerance='0.4'),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=dict(copies=n, T=t, component=spec['component'], relation='trimeric capsomers: N = 3 × 10(T−1)',\n limits='假设完整二十面体外壳（沉积的对称操作）；五邻体蛋白不计入 N。'),\n scales=dict(input_nm=dmax_pair(points)[0] / 10, reasoning_nm=dmax_pair(shell)[0] / 10,\n reasoning_definition='整个外壳：所选组分点集的最大间距'),\n input_hashes={spec['asset']: digest})\n\n\ndef build_capsid(spec, root, seed):\n \"\"\"Caspar–Klug architecture from the copy number N of the shell protein: T = N / 60,\n capsomers = 10T + 2 (12 pentamers + 10(T-1) hexamers).\"\"\"\n text, fmt, labels, points, digest = load(root, spec)\n shell = select(labels, points, spec['component'])\n n = len(shell)\n if spec.get('capsomer_form') == 'trimer':\n return build_trimer_capsid(spec, text, fmt, points, shell, digest, seed)\n if n % 60 or n // 60 not in ALLOWED_T:\n raise ValueError('Shell copy number is not 60T for an allowed T')\n t = n // 60\n ask = spec['ask']\n truth = {'T': t, 'capsomers': 10 * t + 2, 'hexons': 10 * (t - 1)}[ask]\n near = [x for x in ALLOWED_T if x != t]\n near.sort(key=lambda x: (abs(x - t), x))\n cands = {'T': [dict(rule='neighbouring_allowed_T_%d' % x, value=x, plausibility=2, reason='相邻的允许三角剖分数 T=%d；与 N/60 不符。' % x)\n for x in near[:4]],\n 'capsomers': [dict(rule='all_hexamers', value=n / 6, plausibility=3, reason='把所有亚基都当作六聚体。'),\n dict(rule='all_pentamers', value=n / 5, plausibility=2, reason='把所有亚基都当作五聚体。'),\n dict(rule='hexons_only', value=10 * (t - 1), plausibility=3, reason='只数了六邻体，漏掉 12 个五邻体。'),\n dict(rule='pentons_only', value=12, plausibility=1, reason='只数了 12 个五邻体。'),\n dict(rule='copies_as_capsomers', value=n, plausibility=1, reason='把亚基数当作壳粒数。')],\n 'hexons': [dict(rule='all_capsomers', value=10 * t + 2, plausibility=3, reason='把五邻体也算作六邻体。'),\n dict(rule='all_hexamers', value=n / 6, plausibility=3, reason='把所有亚基都当作六聚体。'),\n dict(rule='pentons_as_hexons', value=12, plausibility=1, reason='报告了五邻体数。'),\n dict(rule='hexon_subunits', value=n - 60, plausibility=2, reason='报告了六邻体中的亚基数而非六邻体数。')]}[ask]\n picked, rejected, goal, rank = kit.choose_numeric(truth, [c for c in cands if c['value'] == int(c['value'])], decimals=0,\n tolerance='0.4', min_separation='0.9', seed=seed, context=spec['id'],\n lower=0, target=spec.get('target_position'))\n options, audit = kit.label_numeric(truth, picked, decimals=0, unit='', seed=seed, context=spec['id'],\n correct_reason='N = %d 个 %s，T = N/60 = %d；五邻体 12 个，六邻体 10(T−1)。' % (n, spec['component'], t))\n key = kit.validate_numeric(options, truth, decimals=0, tolerance='0.4', min_separation='0.9', unit='')\n what = {'T': 'the triangulation number T of the icosahedral shell formed by %s' % spec['component'],\n 'capsomers': 'the total number of capsomers (pentamers plus hexamers) in the shell formed by %s' % spec['component'],\n 'hexons': 'the number of hexameric capsomers (hexons) in the shell formed by %s' % spec['component']}[ask]\n question = '%s Each row is one copy of a protein, labelled by component. What is %s?' % (spec['context'], what)\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name=spec['asset'].rsplit('/', 1)[1], format=fmt, unit='angstrom', text=text)],\n numeric=dict(value=str(truth), unit='', decimals=0, tolerance='0.4'),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=dict(copies=n, T=t, component=spec['component'], relation='Caspar–Klug: N = 60T; capsomers = 12 + 10(T−1)',\n limits='假设完整二十面体外壳（沉积的对称操作）；不区分门户顶点等局部不对称。'),\n scales=dict(input_nm=dmax_pair(points)[0] / 10, reasoning_nm=dmax_pair(shell)[0] / 10,\n reasoning_definition='整个外壳：所选组分点集的最大间距'),\n input_hashes={spec['asset']: digest})\n\n\n# ------------------------------------------------------------------ whole-particle scattering (Debye)\n_PAIRS = {}\n\n\ndef pair_distances(points):\n \"\"\"All i 0, x, 1.0)\n total += math.fsum(np.where(x > 0, np.sin(safe) / safe, 1.0).sum(axis=1))\n return total / len(a) ** 2\n\n\ndef single_orientation(points, q):\n \"\"\"|sum exp(i q x_j)|^2 / N^2 for q along the x axis only (no orientational average).\"\"\"\n x = np.asarray(points, dtype=float)[:, 0] / 10\n return float(abs(np.exp(1j * q * x).sum()) ** 2) / len(x) ** 2\n\n\ndef sphere(q, radius):\n x = q * radius\n return 1.0 if x == 0 else (3 * (math.sin(x) - x * math.cos(x)) / x ** 3) ** 2\n\n\ndef first_crossing(f, target, step, qmax):\n \"\"\"Smallest q > 0 with f(q) = target: march in `step`, then bisect the bracketing interval.\"\"\"\n lo, flo = 0.0, f(0.0)\n q = step\n while q <= qmax:\n fq = f(q)\n if (fq - target) * (flo - target) <= 0 and fq != flo:\n hi = q\n for _ in range(60):\n mid = (lo + hi) / 2\n fm = f(mid)\n if (fm - target) * (flo - target) > 0:\n lo, flo = mid, fm\n else:\n hi = mid\n return (lo + hi) / 2\n lo, flo, q = q, fq, q + step\n return None\n\n\ndef subject(spec, which):\n return '%s Select %s. Treat each selected point as an identical point scatterer (no form factor, no solvent).' % (\n spec['context'], which)\n\n\ndef axis_spread(points):\n a = np.asarray(points, dtype=float)\n return float(np.sqrt(((a - a.mean(axis=0)) ** 2).mean(axis=0).max())) / 10\n\n\ndef scatter_setup(spec, root):\n text, fmt, labels, points, digest = load(root, spec)\n chosen = select(labels, points, spec.get('component'))\n which = ('all points labelled %s' % spec['component']) if spec.get('component') else 'all supplied points'\n return text, fmt, chosen, which, rg(chosen) / 10, dmax_pair(chosen)[0] / 10, digest, dmax_pair(points)[0] / 10\n\n\ndef scatter_packet(spec, text, fmt, question, value, decimals, tol, unit, options, key, audit, rejected, goal, rank, checks,\n whole, dm, digest):\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name=spec['asset'].rsplit('/', 1)[1], format=fmt, unit='angstrom', text=text)],\n numeric=dict(value=kit.display(value, decimals), unit=unit, decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=checks,\n scales=dict(input_nm=whole, reasoning_nm=dm, reasoning_definition='所选点集的最大间距（整个颗粒；探测长度 2π/q 同量级）'),\n input_hashes={spec['asset']: digest})\n\n\ndef build_debye(spec, root, seed):\n text, fmt, pts, which, radius, dm, digest, whole = scatter_setup(spec, root)\n q = spec['q_per_nm']\n if round(q, 3) != q: # the question prints q with 3 decimals; a finer q would make question and key disagree\n raise ValueError('q must be stated exactly with 3 decimals')\n value = debye(pts, q)\n if abs(value - debye_check(pts, q)) > 1e-9:\n raise ValueError('Debye implementations disagree')\n if q * radius <= 1.3:\n raise ValueError('Use guinier_intensity inside the Guinier range')\n n = len(pts)\n cands = [dict(rule='guinier_outside_range', value=math.exp(-(q * radius) ** 2 / 3), plausibility=3,\n reason='在 qRg = %.2f > 1.3 处仍用 Guinier 近似。' % (q * radius)),\n dict(rule='uniform_sphere_same_rg', value=sphere(q, radius * math.sqrt(5 / 3)), plausibility=3,\n reason='把颗粒当作 Rg 相同的均匀实心球（忽略实际形状）。'),\n dict(rule='single_orientation_x', value=single_orientation(pts, q), plausibility=2,\n reason='只沿 x 轴取一个 q 方向，没有做取向平均。'),\n dict(rule='without_self_terms', value=(value * n * n - n) / (n * (n - 1)), plausibility=2,\n reason='求和时漏掉 i = j 的自项，并按 N(N−1) 归一。'),\n dict(rule='amplitude_not_intensity', value=math.sqrt(value) if value > 0 else None, plausibility=2,\n reason='报告了平方根（振幅比）而非强度比。'),\n dict(rule='s_convention', value=debye(pts, 2 * math.pi * q), plausibility=1,\n reason='把 q = 4π sinθ/λ 当作 s = 2 sinθ/λ，在 2πq 处计算。'),\n dict(rule='q_divided_by_ten', value=debye(pts, q / 10), plausibility=1, reason='q 换算单位时多除以 10。'),\n # Smaller-intensity misconceptions (also registered for guinier_intensity): without them nearly every mistake\n # lay above the exact value and the correct option was the smallest in 30/36 probe instances (runs/enum-v26).\n dict(rule='guinier_missing_one_third', value=math.exp(-(q * radius) ** 2), plausibility=3,\n reason='用 Guinier 近似且指数中漏掉 1/3（e^{−q²Rg²}）。'),\n dict(rule='guinier_half_dmax_as_rg', value=math.exp(-(q * dm / 2) ** 2 / 3), plausibility=2,\n reason='用 Guinier 近似并把最大尺寸的一半当作回转半径。'),\n dict(rule='intensity_squared', value=value * value, plausibility=2,\n reason='把算出的强度当成振幅又平方了一次（与“振幅当强度”方向相反的混淆）。'),\n dict(rule='sphere_radius_equals_rg', value=sphere(q, radius), plausibility=2,\n reason='把回转半径直接当作均匀球的半径（应为 √(5/3)·Rg），强度偏大。'),\n dict(rule='guinier_single_axis_spread', value=math.exp(-(q * axis_spread(pts)) ** 2 / 3), plausibility=2,\n reason='用 Guinier 近似，且把单一坐标轴的均方根离散度当作 Rg。')]\n decimals, tol, sep = 3, '0.0005', '0.020'\n chosen, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=decimals, tolerance=tol, min_separation=sep, seed=seed,\n context=spec['id'], lower=0, upper=1, target=spec.get('target_position'),\n distractor_separation='0.010')\n kit.require_rank(spec, goal, rank)\n options, audit = kit.label_numeric(value, chosen, decimals=decimals, unit='', seed=seed, context=spec['id'],\n correct_reason='Debye 公式对全部点对取向平均：I/I0 = [N + 2Σ sin(qr)/(qr)]/N²，N = %d；qRg = %.2f。'\n % (n, q * radius))\n key = kit.validate_numeric(options, value, decimals=decimals, tolerance=tol, min_separation=sep, unit='',\n distractor_separation='0.010')\n question = ('%s What is the orientation-averaged normalized scattering intensity I(q)/I(0) of the selected points at '\n 'q = %.3f nm⁻¹ (q = 4π sinθ/λ)? Compute it exactly from all point pairs; q·Rg is above the Guinier range here.'\n % (subject(spec, which), q))\n checks = dict(points=n, q_per_nm=q, rg_nm=radius, q_rg=q * radius, dmax_nm=dm, probe_length_nm=2 * math.pi / q,\n limits='等权点散射体（约简表示）；非实测 SAXS，不含溶剂层、形状因子与构象涨落。')\n return scatter_packet(spec, text, fmt, question, value, decimals, tol, '', options, key, audit, rejected, goal, rank, checks,\n whole, dm, digest)\n\n\ndef build_q_design(spec, root, seed):\n \"\"\"Inverse of build_debye: choose the measurement q at which I(q)/I(0) first falls to a target.\"\"\"\n text, fmt, pts, which, radius, dm, digest, whole = scatter_setup(spec, root)\n t = spec['target']\n step, qmax = 0.1 / radius, 12 / radius # coarse bracket, then 60 bisections; the checker marches with its own finer step\n value = first_crossing(lambda q: debye(pts, q), t, step, qmax)\n if value is None or abs(debye_check(pts, value) - t) > 1e-6:\n raise ValueError('No verified first crossing')\n decimals = 3 if value >= 0.1 else 4\n quantum = Decimal(1).scaleb(-decimals)\n sep = Decimal(str(0.05 * value)).quantize(quantum)\n tol = str(quantum / 2)\n root_of = lambda f: first_crossing(f, t, step, qmax)\n cands = [dict(rule='guinier_root', value=math.sqrt(3 * math.log(1 / t)) / radius, plausibility=3,\n reason='用 Guinier 近似 exp(−q²Rg²/3) = 目标值反解 q（超出 Guinier 范围时不准）。'),\n dict(rule='uniform_sphere_root', value=root_of(lambda q: sphere(q, radius * math.sqrt(5 / 3))), plausibility=3,\n reason='把颗粒当作 Rg 相同的均匀实心球求交点。'),\n dict(rule='single_orientation_root', value=root_of(lambda q: single_orientation(pts, q)), plausibility=2,\n reason='只沿 x 轴一个方向计算强度，没有取向平均。'),\n dict(rule='target_as_amplitude', value=root_of(lambda q: math.sqrt(max(debye(pts, q), 0))), plausibility=2,\n reason='把目标值当作振幅比（强度的平方根）求交点。'),\n dict(rule='reported_as_s', value=value / (2 * math.pi), plausibility=2,\n reason='求对了交点，却以 s = 2 sinθ/λ（= q/2π）报告。'),\n dict(rule='dmax_sphere_root', value=root_of(lambda q: sphere(q, dm / 2)), plausibility=2,\n reason='把颗粒当作直径等于最大尺寸的实心球。'),\n dict(rule='reported_per_angstrom', value=value / 10, plausibility=1, reason='以 Å⁻¹ 为单位的数值当作 nm⁻¹ 报告。'),\n # v0.3.0: the same two Guinier slips, solved for q (probe runs/enum-v26: answers sat mostly at B).\n dict(rule='guinier_missing_one_third_root', value=math.sqrt(math.log(1 / t)) / radius, plausibility=3,\n reason='用 Guinier 近似求 q，且指数中漏掉 1/3。'),\n dict(rule='guinier_half_dmax_root', value=math.sqrt(3 * math.log(1 / t)) / (dm / 2), plausibility=2,\n reason='用 Guinier 近似求 q，并把最大尺寸的一半当作回转半径。'),\n dict(rule='sphere_radius_equals_rg_root', value=root_of(lambda q: sphere(q, radius)), plausibility=2,\n reason='把回转半径直接当作均匀球的半径求交点（球偏小，q 偏大）。'),\n dict(rule='guinier_single_axis_root', value=math.sqrt(3 * math.log(1 / t)) / axis_spread(pts), plausibility=2,\n reason='用 Guinier 反解，且把单一坐标轴的均方根离散度当作 Rg。')]\n chosen, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=decimals, tolerance=tol, min_separation=str(sep), seed=seed,\n context=spec['id'], lower=0, target=spec.get('target_position'),\n distractor_separation=str(sep / 2))\n options, audit = kit.label_numeric(value, chosen, decimals=decimals, unit='nm^-1', seed=seed, context=spec['id'],\n correct_reason='Debye 公式（全部点对、取向平均）从 q = 0 起步进并二分，得首次降到 %.2f 的 q。' % t)\n key = kit.validate_numeric(options, value, decimals=decimals, tolerance=tol, min_separation=str(sep), unit='nm^-1',\n distractor_separation=str(sep / 2))\n question = ('%s A small-angle scattering measurement is to be set at the q where the orientation-averaged normalized intensity '\n 'I(q)/I(0) of the selected points first falls to %.2f. Starting from q = 0, at which q (in nm⁻¹, q = 4π sinθ/λ) '\n 'does I(q)/I(0) first reach %.2f? Compute the intensity exactly from all point pairs.' % (subject(spec, which), t, t))\n checks = dict(points=len(pts), target=t, q_star=value, q_rg=value * radius, rg_nm=radius, dmax_nm=dm,\n design_note='设计 = 推断的逆问题：选择测量条件 q 使可观测量达到目标。',\n limits='等权点散射体（约简表示）；非实测 SAXS。')\n return scatter_packet(spec, text, fmt, question, value, decimals, tol, 'nm^-1', options, key, audit, rejected, goal, rank,\n checks, whole, dm, digest)\n", "task_families/cell.py": "\"\"\"Crystal cells of any crystal system for the periodic families (coordination shell, first peak, extinction).\n\nThe cubic path in crystal.py / extinction.py is kept unchanged so that existing instances stay byte-identical.\nSpecs with source_kind 'cif_general' use this module instead:\n read_cif CIF reader that applies every symmetry operation of the file (no eval; fractions parsed by hand)\n GeneralCell lattice matrix (a along x, b in the xy plane), Cartesian coordinates, d-spacings from reciprocal vectors\n CubicCell the old arithmetic (a * x and a / sqrt(h^2 + k^2 + l^2)) behind the same interface\nThe student table states all six cell parameters in its first line.\n\"\"\"\nimport math\nimport re\nfrom fractions import Fraction\n\nPOSITION_TOL = 1e-4 # fractional: symmetry images closer than this are one atom\nSNAP_TOL = 1e-4 # fractional: 0.3333 / 0.6667 / 0.1667 written by CIF authors -> exact multiples of 1/12\n# CIF tokens: a quote closes only when followed by whitespace, so O'Neill inside '...' stays one token.\nQUOTES = ('\\'', '\"')\nTOKEN = re.compile(r\"'(?:[^']|'(?=\\S))*'(?=\\s|$)|\\\"(?:[^\\\"]|\\\"(?=\\S))*\\\"(?=\\s|$)|\\S+\")\n\n\ndef _number(token):\n \"\"\"CIF number with an optional standard uncertainty, e.g. 3.2494(2).\"\"\"\n return float(re.sub(r'\\(\\d+\\)$', '', token))\n\n\ndef _loops(text):\n \"\"\"Every loop_ of the file as (tags, rows); quoted values are kept whole.\"\"\"\n lines = [l for l in text.splitlines() if not l.lstrip().startswith('#')]\n out, i = [], 0\n while i < len(lines):\n if lines[i].strip() != 'loop_':\n i += 1\n continue\n i += 1\n tags = []\n while i < len(lines) and lines[i].strip().startswith('_'):\n tags.append(lines[i].strip())\n i += 1\n tokens = []\n while i < len(lines) and lines[i].strip() and not lines[i].strip().startswith(('_', 'loop_', 'data_')):\n tokens += [t[1:-1] if t[0] in QUOTES and len(t) > 1 else t for t in TOKEN.findall(lines[i])]\n i += 1\n if tags and len(tokens) % len(tags) == 0:\n out.append((tags, [tokens[j:j + len(tags)] for j in range(0, len(tokens), len(tags))]))\n return out\n\n\ndef _operation(text):\n \"\"\"'-x+y, 1/2+z, ...' -> three (coefficients, translation) with exact fractions.\"\"\"\n parts = [p.strip().replace(' ', '') for p in text.split(',')]\n if len(parts) != 3:\n raise ValueError('Symmetry operation must have three components: %r' % text)\n out = []\n for part in parts:\n coeff, shift = [Fraction(0)] * 3, Fraction(0)\n for sign, term in re.findall(r'([+-]?)([^+-]+)', part):\n s = -1 if sign == '-' else 1\n var = term[-1].lower() if term[-1].lower() in 'xyz' else None\n if var:\n factor = term[:-1].rstrip('*')\n coeff['xyz'.index(var)] += s * (Fraction(factor) if factor else 1)\n else:\n shift += s * Fraction(term)\n out.append((coeff, shift))\n return out\n\n\n# Elements seen in the registered CIFs. A symbol outside this set is refused rather than guessed: a CIF\n# written \"FE\" would otherwise be read as fluorine by the leading-letters rule, silently changing the answer.\nCIF_ELEMENTS = {'H', 'B', 'C', 'N', 'O', 'F', 'Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'K', 'Ca', 'Ti',\n 'Mn', 'Fe', 'Ni', 'Cu', 'Zn', 'Ga', 'Ge', 'As', 'Se', 'Br', 'Rb', 'Sr', 'Zr', 'Cd',\n 'In', 'Sn', 'Sb', 'Te', 'I', 'Cs', 'Ba', 'Au', 'Hg', 'Pb', 'Bi'}\n\n\ndef _element(symbol, label):\n m = re.match(r'([A-Za-z]{1,2})', symbol or label)\n if not m:\n raise ValueError('No element in %r / %r' % (symbol, label))\n token = m.group(1)\n name = token.capitalize()\n if name not in CIF_ELEMENTS:\n name = token[0].upper() # \"O1\"/\"C2a\": a one-letter symbol followed by a label suffix\n if name not in CIF_ELEMENTS:\n raise ValueError('Unknown element %r in %r / %r' % (token, symbol, label))\n return name\n\n\ndef snap(x):\n \"\"\"Special positions are often written truncated (0.3333 for 1/3), which breaks the symmetry of |F| at the\n 1e-3 level (e.g. ZnO (1 0 0) versus (1 -1 0)). Values within SNAP_TOL of a multiple of 1/12 are made exact.\"\"\"\n k = round(x * 12)\n return k / 12 if abs(x - k / 12) < SNAP_TOL else x\n\n\ndef read_cif(path):\n \"\"\"Cell parameters and every atom of the conventional cell (symmetry applied, duplicates merged).\"\"\"\n text = path.read_text(encoding='utf-8')\n params = {}\n for key in ('a', 'b', 'c'):\n params[key] = _number(re.search(r'^_cell_length_%s\\s+(\\S+)' % key, text, re.M).group(1))\n for key in ('alpha', 'beta', 'gamma'):\n params[key] = _number(re.search(r'^_cell_angle_%s\\s+(\\S+)' % key, text, re.M).group(1))\n ops, sites = None, None\n for tags, rows in _loops(text):\n op_tag = next((t for t in tags if t in ('_symmetry_equiv_pos_as_xyz', '_space_group_symop_operation_xyz')), None)\n if op_tag:\n ops = [_operation(r[tags.index(op_tag)]) for r in rows]\n if '_atom_site_fract_x' in tags:\n sites = []\n for r in rows:\n get = lambda t: r[tags.index(t)] if t in tags else None\n occupancy = get('_atom_site_occupancy')\n if occupancy not in (None, '.', '?') and abs(_number(occupancy) - 1) > 1e-6:\n raise ValueError('Partial occupancy is not supported: %s' % get('_atom_site_label'))\n sites.append((_element(get('_atom_site_type_symbol'), get('_atom_site_label')),\n [snap(_number(get('_atom_site_fract_%s' % k))) for k in 'xyz']))\n if not ops or not sites:\n raise ValueError('CIF lacks symmetry operations or atom sites')\n atoms = []\n for element, f in sites:\n for op in ops:\n g = [(float(sum(c * x for c, x in zip(coeff, f))) + float(shift)) % 1.0 for coeff, shift in op]\n g = [0.0 if x > 1 - POSITION_TOL / 10 else x for x in g]\n if not any(e == element and all(min(abs(x - y), 1 - abs(x - y)) < POSITION_TOL for x, y in zip(g, h)) for e, h in atoms):\n atoms.append((element, g))\n atoms.sort(key=lambda a: (a[0], a[1]))\n return params, atoms\n\n\nclass GeneralCell:\n kind = 'general'\n images = range(-2, 3) # periodic images searched for neighbour shells\n\n def __init__(self, a, b, c, alpha, beta, gamma):\n self.params = dict(a=a, b=b, c=c, alpha=alpha, beta=beta, gamma=gamma)\n ca, cb, cg = (math.cos(math.radians(x)) for x in (alpha, beta, gamma))\n sg = math.sin(math.radians(gamma))\n cy = (ca - cb * cg) / sg\n self.vectors = [(a, 0.0, 0.0), (b * cg, b * sg, 0.0), (c * cb, c * cy, c * math.sqrt(1 - cb * cb - cy * cy))]\n A, B, C = self.vectors\n volume = _dot(A, _cross(B, C))\n self.reciprocal = [tuple(x / volume for x in _cross(B, C)), tuple(x / volume for x in _cross(C, A)),\n tuple(x / volume for x in _cross(A, B))]\n self.longest = max(a, b, c)\n\n def cart(self, f):\n return [sum(f[i] * self.vectors[i][k] for i in range(3)) for k in range(3)]\n\n def d(self, hkl):\n g = [sum(hkl[i] * self.reciprocal[i][k] for i in range(3)) for k in range(3)]\n return 1 / math.sqrt(_dot(g, g))\n\n def header(self, name, n):\n p = self.params\n return ('%s; cell a = %.5f b = %.5f c = %.5f angstrom, alpha = %.3f beta = %.3f gamma = %.3f degree; '\n '%d atoms; element x y z (fractional)') % (name, p['a'], p['b'], p['c'], p['alpha'], p['beta'], p['gamma'], n)\n\n def describe(self):\n return 'one conventional cell (cell parameters in the first line of the table)'\n\n\nclass CubicCell:\n kind = 'cubic'\n images = (-1, 0, 1)\n\n def __init__(self, a):\n self.a = a\n self.longest = a\n\n def cart(self, f):\n return [self.a * x for x in f]\n\n def d(self, hkl):\n return self.a / math.sqrt(sum(x * x for x in hkl))\n\n def describe(self):\n return 'one conventional cubic cell'\n\n\ndef is_cubic(params):\n \"\"\"Metrically cubic cell: such CIFs use the cubic path (cubic table header and the centring-rule misconceptions).\"\"\"\n return (abs(params['a'] - params['b']) < 1e-6 and abs(params['a'] - params['c']) < 1e-6\n and all(abs(params[k] - 90) < 1e-6 for k in ('alpha', 'beta', 'gamma')))\n\n\ndef general_table(cell, rows, name):\n lines = [cell.header(name, len(rows))] + ['%s %.8f %.8f %.8f' % (e, *f) for e, f in rows]\n return '\\n'.join(lines) + '\\n'\n\n\ndef _dot(u, v):\n return sum(x * y for x, y in zip(u, v))\n\n\ndef _cross(u, v):\n return (u[1] * v[2] - u[2] * v[1], u[2] * v[0] - u[0] * v[2], u[0] * v[1] - u[1] * v[0])\n", "task_families/chem_names.py": "\"\"\"Chemical names for atoms and bonds of a small molecule, from its connectivity and total charge.\n\nAdvisor requirement: a chemistry question names chemical entities (functional group, bond type), not arbitrary row\npairs. Steps:\n1. Bond orders. Each atom has allowed valences (C 4; N 3, or 4 as N+; O 2, or 1 as O-; S 2/4/6; Si 4; halogens 1;\n H 1). Every assignment of single/double/triple orders that gives every atom an allowed valence and the molecule its\n stated total charge is enumerated, component by component of the unsaturated subgraph (backtracking). A bond whose\n order differs between assignments is 'aromatic' when both atoms are in a six-membered ring, else 'delocalized'\n (e.g. carboxylate C-O). Among assignments with the stated charge, those with the fewest formally charged atoms are\n kept. Connectivity alone cannot tell a dication from its neutral quinoid form (methyl viologen),\n hence the stated charge (templates/structures.json, from the source's chemical name).\n2. Atom roles from bond orders, neighbours and hydrogen count (methyl carbon, thiourea carbon, sulfonyl oxygen,\n ammonium nitrogen, ...). An atom no rule recognises gets None, and enumerators skip questions that need it.\nUses the same covalent-radius graph as the families (kit.bond_graph).\n\"\"\"\nimport itertools\nfrom . import kit\n\nVALENCE = {'C': (4,), 'N': (3, 4), 'O': (2, 1), 'S': (2, 4, 6), 'Si': (4,), 'F': (1,), 'Cl': (1,), 'Br': (1,), 'I': (1,),\n 'H': (1,), 'P': (3, 5)}\nORDER_WORD = {1: 'single', 2: 'double', 3: 'triple', 'aromatic': 'aromatic', 'delocalized': 'delocalized'}\nSYMBOL = {1: '–', 2: '=', 3: '≡', 'aromatic': '–', 'delocalized': '–'}\nMAX_SOLUTIONS = 20000\n\n\ndef atom_charge(element, total):\n return 1 if element == 'N' and total == 4 else -1 if element == 'O' and total == 1 else 0\n\n\ndef rings(elements, edges):\n \"\"\"Smallest ring size through each heavy atom (None if acyclic): for each neighbour j of i, the shortest path from j\n back to i that avoids the bond i-j, plus one.\"\"\"\n heavy = [i for i, e in enumerate(elements) if e != 'H']\n nb = {i: [j for j in kit.neighbors(edges, i) if elements[j] != 'H'] for i in heavy}\n size = {}\n for i in heavy:\n best = None\n for j in nb[i]:\n dist, frontier = {j: 0}, [j]\n while frontier and i not in dist:\n nxt = []\n for x in frontier:\n for y in nb[x]:\n if (x, y) in ((i, j), (j, i)) or y in dist:\n continue\n dist[y] = dist[x] + 1\n nxt.append(y)\n frontier = nxt\n if i in dist:\n best = dist[i] + 1 if best is None else min(best, dist[i] + 1)\n size[i] = best\n return size\n\n\ndef bond_orders(elements, edges, charge):\n \"\"\"{(a, b): set of possible orders} for every bond, consistent with valences and the total charge.\"\"\"\n n = len(elements)\n degree = [len(kit.neighbors(edges, i)) for i in range(n)]\n spare = [max(VALENCE[e]) - degree[i] for i, e in enumerate(elements)]\n if any(s < 0 for s in spare):\n raise ValueError('Atom exceeds its maximum valence')\n open_bonds = sorted((a, b) for a, b in edges if spare[a] > 0 and spare[b] > 0)\n # Atoms outside the unsaturated subgraph keep total = degree.\n fixed_charge = 0\n in_open = {x for bond in open_bonds for x in bond}\n for i, e in enumerate(elements):\n if i not in in_open:\n if degree[i] not in VALENCE[e]:\n raise ValueError('No allowed valence for atom %d' % (i + 1))\n fixed_charge += atom_charge(e, degree[i])\n # Connected components of the unsaturated subgraph, solved independently.\n parent = {x: x for x in in_open}\n\n def find(x):\n while parent[x] != x:\n parent[x] = parent[parent[x]]\n x = parent[x]\n return x\n for a, b in open_bonds:\n parent[find(a)] = find(b)\n groups = {}\n for bond in open_bonds:\n groups.setdefault(find(bond[0]), []).append(bond)\n per_component = []\n for bonds in groups.values():\n atoms = sorted({x for bond in bonds for x in bond})\n incident = {x: [k for k, bond in enumerate(bonds) if x in bond] for x in atoms}\n last = {x: max(incident[x]) for x in atoms}\n extra = {x: 0 for x in atoms}\n found = {}\n orders = [0] * len(bonds)\n\n def search(k):\n if len(found) > MAX_SOLUTIONS:\n raise ValueError('Too many bond-order assignments')\n if k == len(bonds):\n charges = [atom_charge(elements[x], degree[x] + extra[x]) for x in atoms]\n found.setdefault((sum(charges), sum(map(abs, charges))), []).append(tuple(orders))\n return\n a, b = bonds[k]\n for o in (0, 1, 2):\n if extra[a] + o > spare[a] or extra[b] + o > spare[b]:\n break\n extra[a] += o\n extra[b] += o\n orders[k] = o\n done = [x for x in (a, b) if last[x] == k]\n if all(degree[x] + extra[x] in VALENCE[elements[x]] for x in done):\n search(k + 1)\n extra[a] -= o\n extra[b] -= o\n search(0)\n if not found:\n raise ValueError('No valence-consistent bond orders')\n per_component.append((bonds, found))\n # Keys are (net charge, number of charged atoms). Among assignments with the stated total charge keep those with\n # the fewest formally charged atoms (no zwitterionic resonance forms such as S=N+ / S-O- for a sulfonamide).\n combos = [c for c in itertools.product(*[sorted(f) for _, f in per_component])\n if fixed_charge + sum(q for q, _ in c) == charge]\n if not combos:\n raise ValueError('No bond-order assignment matches the stated charge %+d' % charge)\n fewest = min(sum(n for _, n in c) for c in combos)\n combos = [c for c in combos if sum(n for _, n in c) == fewest]\n result = {tuple(sorted(e)): {1} for e in edges}\n for k, (bonds, found) in enumerate(per_component):\n allowed = {c[k] for c in combos}\n for j, bond in enumerate(bonds):\n result[bond] = {1 + s[j] for q in allowed for s in found[q]}\n return result\n\n\nclass Molecule:\n def __init__(self, elements, points, charge=0):\n self.elements, self.points = elements, points\n self.edges = kit.bond_graph(elements, points)\n self.ring = rings(elements, self.edges)\n self.order = {}\n for (a, b), values in bond_orders(elements, self.edges, charge).items():\n if len(values) == 1:\n self.order[(a, b)] = next(iter(values))\n else:\n self.order[(a, b)] = 'aromatic' if self.ring.get(a) == 6 and self.ring.get(b) == 6 else 'delocalized'\n self.names = {i: self._role(i) for i in range(len(elements))}\n\n def bond_order(self, a, b):\n return self.order[(min(a, b), max(a, b))]\n\n def nb(self, i, element=None):\n return [j for j in kit.neighbors(self.edges, i) if element is None or self.elements[j] == element]\n\n def heavy(self, i):\n return [j for j in self.nb(i) if self.elements[j] != 'H']\n\n def hcount(self, i):\n return len(self.nb(i, 'H'))\n\n def double_to(self, i, element):\n return [j for j in self.nb(i, element) if self.bond_order(i, j) == 2]\n\n def unsaturated(self, i):\n return any(self.bond_order(i, j) != 1 for j in self.heavy(i))\n\n def carboxylate(self, c):\n terminal = [j for j in self.nb(c, 'O') if len(self.nb(j)) == 1]\n return self.elements[c] == 'C' and len(terminal) == 2\n\n def _role(self, i):\n e, h, heavy = self.elements[i], self.hcount(i), self.heavy(i)\n orders = {self.bond_order(i, j) for j in heavy}\n where = ' in the %d-membered ring' % self.ring[i] if self.ring.get(i) else ''\n if e == 'H':\n return None\n if e == 'C':\n if self.double_to(i, 'S'):\n ns = len(self.nb(i, 'N'))\n return 'thiourea carbon (C=S)' if ns == 2 else 'thioamide carbon (C=S)' if ns == 1 else 'thiocarbonyl carbon'\n if self.carboxylate(i):\n return 'carboxylate carbon (COO⁻)'\n if self.double_to(i, 'O'):\n return 'carbonyl carbon (C=O)'\n if self.double_to(i, 'N'):\n return 'imine carbon (C=N)' + where\n if 'aromatic' in orders:\n return 'aromatic carbon' + where\n if 'delocalized' in orders:\n return None\n if 3 in orders:\n return 'sp carbon (triple bond)'\n if 2 in orders:\n return 'alkene carbon (C=C)' + where\n return {3: 'methyl carbon (CH3)', 2: 'methylene carbon (CH2)', 1: 'methine carbon (CH)', 0: 'quaternary carbon'}[h] + where\n if e == 'N':\n if len(self.nb(i)) == 4:\n return {3: 'ammonium nitrogen (NH3+)', 0: 'quaternary ammonium nitrogen (N+)'}.get(h, 'ammonium nitrogen (N+)')\n if 'aromatic' in orders and h == 0:\n return 'pyridinium nitrogen (N+)' + where\n if 2 in orders:\n return 'imine nitrogen (C=N)' + where\n if any(self.elements[j] == 'S' and len(self.double_to(j, 'O')) == 2 for j in heavy):\n return 'sulfonamide nitrogen (N%s)' % {2: 'H2', 1: 'H', 0: ''}[h]\n if any(self.elements[j] == 'C' and self.double_to(j, 'O') for j in heavy):\n return {2: 'amide NH2 nitrogen', 1: 'amide N–H nitrogen', 0: 'amide nitrogen'}[h] + where\n if any(self.elements[j] == 'C' and self.double_to(j, 'S') for j in heavy):\n return {2: 'thioamide NH2 nitrogen', 1: 'thioamide N–H nitrogen', 0: 'thioamide nitrogen'}[h] + where\n if any(self.unsaturated(j) for j in heavy):\n return {2: 'NH2 nitrogen bonded to an sp2 carbon', 1: 'N–H nitrogen bonded to an sp2 carbon',\n 0: 'nitrogen bonded to an sp2 carbon'}[h] + where\n return {2: 'primary amino nitrogen (NH2)', 1: 'secondary amine nitrogen (NH)', 0: 'tertiary amine nitrogen'}[h] + where\n if e == 'O':\n if len(heavy) == 1 and h == 0 and self.carboxylate(heavy[0]):\n return 'carboxylate oxygen (COO⁻)'\n if len(heavy) == 1 and self.bond_order(i, heavy[0]) == 2:\n return 'sulfonyl oxygen (S=O)' if self.elements[heavy[0]] == 'S' else 'carbonyl oxygen (C=O)'\n if len(heavy) == 1 and h == 1:\n return 'sulfonic acid hydroxyl oxygen (S–OH)' if self.elements[heavy[0]] == 'S' else 'hydroxyl oxygen (OH)'\n if len(heavy) == 1 and h == 0 and self.elements[heavy[0]] == 'S':\n return 'sulfonate oxygen (S–O⁻)'\n if len(heavy) == 2 and h == 0:\n return 'ether oxygen (C–O–C)' + where\n return None\n if e == 'S':\n if self.double_to(i, 'C'):\n return 'thiocarbonyl sulfur (C=S)'\n terminal_o = [j for j in self.nb(i, 'O') if len(self.nb(j)) == 1]\n if len(heavy) == 4 and len(terminal_o) >= 2:\n if len(terminal_o) == 3:\n return 'sulfonate sulfur (SO3⁻)'\n rest = sorted(self.elements[j] for j in heavy if j not in terminal_o)\n if 'N' in rest:\n return 'sulfonamide sulfur (SO2)'\n if 'O' in rest:\n return 'sulfonic acid sulfur (SO3H)'\n return 'sulfone sulfur (SO2)' + where\n if len(heavy) == 2 and orders == {1}:\n return 'ring sulfur' + where if self.ring.get(i) else 'thioether sulfur (C–S–C)'\n return None\n if e == 'Si':\n return 'silicon of the trimethylsilyl group' if sum(self.hcount(j) == 3 for j in heavy) == 3 else None\n return None\n\n def atom(self, i):\n \"\"\"'C5, the thiourea carbon (C=S)' or None.\"\"\"\n return None if self.names[i] is None else '%s%d, the %s' % (self.elements[i], i + 1, self.names[i])\n\n def bond_word(self, a, b):\n o = self.bond_order(a, b)\n return '%s %s%s%s bond' % (ORDER_WORD[o], self.elements[a], SYMBOL[o], self.elements[b])\n\n def bond(self, a, b):\n \"\"\"'the double C=S bond between C5, the thiourea carbon (C=S), and S6, the thiocarbonyl sulfur (C=S)' or None.\"\"\"\n if self.names[a] is None or self.names[b] is None:\n return None\n return 'the %s between %s, and %s' % (self.bond_word(a, b), self.atom(a), self.atom(b))\n\n def angle(self, a, v, b):\n \"\"\"Description of the angle a-v-b at vertex v, or None.\"\"\"\n if None in (self.names[a], self.names[v], self.names[b]):\n return None\n return 'the angle at %s, between its %s to %s, and its %s to %s' % (\n self.atom(v), self.bond_word(v, a), self.atom(a), self.bond_word(v, b), self.atom(b))\n\n def hydrogen(self, h):\n \"\"\"'H10 is bonded to C1, the methyl carbon (CH3)' or None.\"\"\"\n [parent] = self.nb(h)\n if self.names[parent] is None:\n return None\n return 'H%d is bonded to %s' % (h + 1, self.atom(parent))\n", "task_families/cholesteric.py": "\"\"\"Cholesteric (chiral nematic) liquid-crystal films (chemistry, 100-1000 nm): paper-parameter models.\n\nInputs are the director fields built by tools/build_cholesteric_assets.py from Shaban et al. (Materials 2024; R5011/S5011 in E44,\nHTP 107.5 /um, measured reflection 585 / 593 nm and bandwidth 85.6 nm) and Dinc et al. (Org. Chem. Front. 2024; reflection 670 /\n603 nm, average index 1.6). Questions concern the helical pitch (274-423 nm) and handedness, the Bragg reflection band, the\nhelical twisting power, and the choice of dopant concentration or film for a target colour (design).\n\"\"\"\nimport math\nfrom . import kit\n\nVERSION = '0.1.0'\nHTP = 107.5\nNE, NO = 1.7904, 1.5484\nHAND_RULE = ('A helix is right-handed if, with the right thumb pointing along the direction of travel along the helix axis, the director '\n 'turns in the sense of the curled fingers; otherwise it is left-handed.')\n\n\ndef conditions(paper, film=None):\n if paper == 'shaban':\n return ('Model conditions: the only measured inputs are those reported by Shaban et al. (Materials 2024) for the nematic host E44 '\n 'doped with the chiral dopant R5011 or S5011: the helical twisting power (107.5 μm⁻¹), the dopant concentration and the host '\n 'refractive indices (ne = 1.7904, no = 1.5484 at 589 nm, 20 °C); the director twists uniformly about a straight helix axis '\n '(ideal planar Grandjean texture) with no defects, surface-anchoring distortion or temperature gradient, which is the '\n 'idealization behind the paper\\'s relations p = 1/(HTP·c) and λc = p·(ne + no)/2. Each file samples the director every 5 nm '\n 'over 1.5 μm along an arbitrarily oriented axis.')\n return ('Model conditions: the only measured input is the reflection wavelength reported by Dinc et al. (Org. Chem. Front. 2024) for '\n 'this cholesteric polymer coating, converted to a pitch with the paper\\'s average refractive index of 1.6; the director twists '\n 'uniformly about a straight helix axis with no defects, which is the idealization behind the paper\\'s relation λ = n·p. Each '\n 'file samples the director every 5 nm over 1.5 μm along an arbitrarily oriented axis.')\n\n\ndef load(root, asset):\n raw = (root / 'docs' / asset).read_bytes()\n text = raw.decode('utf-8')\n lines = text.splitlines()\n rows = [l.split() for l in lines[2:] if l.strip()]\n if int(lines[0]) != len(rows) or any(len(r) != 7 or r[0] != 'site' for r in rows):\n raise ValueError('Expected count, comment and \"site x y z nx ny nz\" rows')\n return text, [tuple(float(v) for v in r[1:4]) for r in rows], [tuple(float(v) for v in r[4:]) for r in rows], kit.sha256(raw)\n\n\ndef helix(pos, dirs, pitch_expected, hand_expected):\n \"\"\"Pitch from the mean twist angle per step; handedness from (n_i x n_i+1) . step.\"\"\"\n turns, hands = [], set()\n for (p, q), (m, n) in zip(zip(pos, pos[1:]), zip(dirs, dirs[1:])):\n step = [b - a for a, b in zip(p, q)]\n c = [m[1] * n[2] - m[2] * n[1], m[2] * n[0] - m[0] * n[2], m[0] * n[1] - m[1] * n[0]]\n turns.append(math.atan2(math.sqrt(sum(x * x for x in c)), sum(a * b for a, b in zip(m, n))))\n hands.add(1 if sum(a * b for a, b in zip(c, step)) > 0 else -1)\n if len(hands) != 1:\n raise ValueError('Twist sense changes along the axis')\n ds = math.dist(pos[0], pos[1])\n pitch = 2 * math.pi * ds / (math.fsum(turns) / len(turns))\n if abs(pitch - pitch_expected) > 1e-3 or hands.pop() != hand_expected:\n raise ValueError('Helix does not match the published parameters')\n return pitch\n\n\nSUBJECT = ('The file lists the director (unit vector of average molecular orientation, n equivalent to −n) at sites along the helix axis '\n 'of a model cholesteric liquid-crystal film; columns are site x y z (nm) nx ny nz.')\nINDEX_TEXT = {'shaban': 'Use the average refractive index (ne + no)/2 of the host and its birefringence ne − no.',\n 'dinc': 'Use the average refractive index 1.6.'}\n\n\ndef numeric(spec, root, seed, ability):\n text, pos, dirs, digest = load(root, spec['asset'])\n p = helix(pos, dirs, spec['pitch_nm'], spec['hand'])\n ask = spec['ask']\n n_avg = (NE + NO) / 2 if spec['paper'] == 'shaban' else 1.6\n if ask == 'pitch':\n want, decimals, tol, sep, unit = 'perception', 2, '0.005', '10.00', 'nm' # 2 decimals: 670/1.6 = 418.75 sits on a 1-decimal rounding boundary\n value = p\n cands = [dict(rule='half_pitch', value=p / 2, plausibility=3, reason='报告了 p/2（n 与 −n 等价时的光学周期），而螺距是指向矢转 360° 的距离。'),\n dict(rule='double_pitch', value=2 * p, plausibility=2, reason='报告了两个螺距。'),\n dict(rule='quarter_pitch', value=p / 4, plausibility=1, reason='报告了转 90° 的距离。'),\n dict(rule='reflection_wavelength', value=p * n_avg, plausibility=2, reason='报告了反射波长 n·p 而非螺距。'),\n dict(rule='three_quarter_pitch', value=0.75 * p, plausibility=1, reason='报告了转 270° 的距离。')]\n q = 'What is the helical pitch p (the distance along the helix axis over which the director rotates by 360°), in nm?'\n elif ask in ('lambda', 'bandwidth'):\n want, decimals, tol, sep, unit = 'inference', 1, '0.05', '8.0', 'nm'\n if ask == 'lambda':\n value = n_avg * p\n cands = [dict(rule='extraordinary_index', value=NE * p if spec['paper'] == 'shaban' else 1.75 * p, plausibility=3, reason='用 ne 代替平均折射率。'),\n dict(rule='ordinary_index', value=NO * p if spec['paper'] == 'shaban' else 1.5 * p, plausibility=3, reason='用 no 代替平均折射率。'),\n dict(rule='half_pitch', value=n_avg * p / 2, plausibility=2, reason='用 p/2 计算（混淆了螺距与光学周期）。'),\n dict(rule='no_index', value=p, plausibility=2, reason='忽略折射率，直接取螺距。'),\n dict(rule='double_pitch', value=2 * n_avg * p, plausibility=1, reason='用 2p 计算。')]\n q = 'At normal incidence, what is the central wavelength λc of the selective (Bragg) reflection band, in nm? ' + INDEX_TEXT[spec['paper']]\n else:\n dn = NE - NO\n value = dn * p\n cands = [dict(rule='central_wavelength', value=n_avg * p, plausibility=2, reason='报告了反射中心波长。'),\n dict(rule='half_pitch', value=dn * p / 2, plausibility=3, reason='用 p/2 计算带宽。'),\n dict(rule='relative_birefringence', value=dn / n_avg * p, plausibility=2, reason='用 Δn/⟨n⟩ 代替 Δn。'),\n dict(rule='half_birefringence', value=dn / 2 * p, plausibility=2, reason='用 Δn/2。'),\n dict(rule='double_pitch', value=2 * dn * p, plausibility=1, reason='用 2p 计算。')]\n q = 'At normal incidence, what is the width Δλ of the selective (Bragg) reflection band, in nm? ' + INDEX_TEXT[spec['paper']]\n else:\n want, decimals, tol, sep, unit = 'inference', 1, '0.05', '5.0', 'um^-1'\n c = spec['concentration_wt']\n value = 1000 / (p * c / 100)\n cands = [dict(rule='percent_not_fraction', value=1000 / (p * c), plausibility=3, reason='浓度直接代入百分数而非质量分数。'),\n dict(rule='half_pitch', value=1000 / (p / 2 * c / 100), plausibility=3, reason='用 p/2 代替螺距。'),\n dict(rule='reflection_for_pitch', value=1000 / (p * n_avg * c / 100), plausibility=2, reason='用反射波长代替螺距。'),\n dict(rule='nm_um_slip', value=1 / (p * c / 100), plausibility=1, reason='螺距单位 nm 与 μm 混用。'),\n dict(rule='double_pitch', value=1000 / (2 * p * c / 100), plausibility=2, reason='用 2p 代替螺距。')]\n q = ('The film contains %.2f wt%% of the chiral dopant. What is the helical twisting power HTP = 1/(p·c) of the dopant in this host '\n '(c as a weight fraction), in μm⁻¹?' % c)\n if want != ability:\n raise ValueError('Quantity %s is not %s' % (ask, ability))\n picked, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=decimals, tolerance=tol, min_separation=sep, seed=seed,\n context=spec['id'], lower=0, target=spec.get('target_position'),\n distractor_separation=str(float(sep) / 2))\n options, audit = kit.label_numeric(value, picked, decimals=decimals, unit=unit, seed=seed, context=spec['id'],\n correct_reason='由指向矢每步转角得螺距 p = %.3f nm；λc = ⟨n⟩p，Δλ = Δn·p，HTP = 1/(p c)。' % p)\n key = kit.validate_numeric(options, value, decimals=decimals, tolerance=tol, min_separation=sep, unit=unit,\n distractor_separation=str(float(sep) / 2))\n return pack(spec, text, digest, '%s %s %s' % (SUBJECT, conditions(spec['paper']), q), options, key, audit, rejected,\n dict(target=goal, achieved=rank), dict(value=kit.display(value, decimals), unit=unit, decimals=decimals, tolerance=tol), p)\n\n\ndef pack(spec, text, digest, question, options, key, audit, rejected, rank, numeric_, p):\n return dict(question=question, scope=spec['scope'],\n inputs=[dict(name=spec['asset'].rsplit('/', 1)[1], format='director-field', unit='nm', text=text)],\n numeric=numeric_, options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=rank,\n checks=dict(pitch_nm=p, handedness='right' if spec['hand'] > 0 else 'left', measured_reflection_nm=spec.get('measured_nm'),\n limits='理想均匀扭曲的胆甾螺旋（论文关系式所用的同一理想化）；模型值与实测反射相差约 1–2%。'),\n scales=dict(input_nm=1500.0, reasoning_nm=p, reasoning_definition='螺距 p'), input_hashes={spec['asset']: digest})\n\n\ndef build_geometry(spec, root, seed):\n if spec['ask'] != 'pitch_handedness':\n return numeric(spec, root, seed, 'perception')\n text, pos, dirs, digest = load(root, spec['asset'])\n p = helix(pos, dirs, spec['pitch_nm'], spec['hand'])\n hand = 'right-handed' if spec['hand'] > 0 else 'left-handed'\n other = 'left-handed' if spec['hand'] > 0 else 'right-handed'\n fmt = lambda h, x: '%s, pitch %s nm' % (h, kit.display(x, 1))\n right = fmt(hand, p)\n others = [('opposite_handedness', fmt(other, p), '螺距对，但手性判反（转向与右手定则比较时看错方向）。', 3),\n ('half_pitch', fmt(hand, p / 2), '手性对，但报告了 p/2（指向矢转 180° 的距离）。', 3),\n ('both_wrong', fmt(other, p / 2), '手性判反且报告了 p/2。', 2)]\n order = kit.place(('correct', right, '每步转角给出 p = %.3f nm；(n_i × n_i+1)·前进方向 的符号给出%s。' % (p, '右手' if spec['hand'] > 0 else '左手'), 3),\n others, spec.get('target_position'), seed, spec['id'], key=lambda q: q[0])\n options = [dict(label=l, value=q[1]) for l, q in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [q[0] == 'correct' for q in order])\n audit = [dict(label=l, value=q[1], rule=q[0], reason=q[2], is_correct=q[0] == 'correct') for l, q in zip(kit.LABELS, order)]\n question = ('%s %s %s What are the handedness and the helical pitch p (the distance over which the director rotates by 360°) of this '\n 'helix?' % (SUBJECT, conditions(spec['paper']), HAND_RULE))\n return pack(spec, text, digest, question, options, key, audit, [], None, None, p)\n\n\ndef build_inference(spec, root, seed):\n return numeric(spec, root, seed, 'inference')\n\n\ndef build_design(spec, root, seed):\n rows, inputs, hashes = [], [], {}\n for c in spec['candidates']:\n text, pos, dirs, digest = load(root, c['asset'])\n p = helix(pos, dirs, c['pitch_nm'], c['hand'])\n n_avg = (NE + NO) / 2 if c['paper'] == 'shaban' else 1.6\n n_e = NE if c['paper'] == 'shaban' else None\n rows.append(dict(c, p=p, lam=n_avg * p, lam_ne=(n_e * p if n_e else None), lam_half=n_avg * p / 2))\n inputs.append(dict(name=c['asset'].rsplit('/', 1)[1], format='director-field', unit='nm', text=text))\n hashes[c['asset']] = digest\n goal, t = spec['goal'], spec['target_nm']\n label = lambda r: '%s (%s)' % (r['label'], r['asset'].rsplit('/', 1)[1])\n why = {}\n if goal == 'closest':\n ranked = sorted(rows, key=lambda r: abs(r['lam'] - t))\n best, runner = ranked[0], ranked[1]\n if abs(runner['lam'] - t) < 1.5 * abs(best['lam'] - t) or abs(runner['lam'] - t) - abs(best['lam'] - t) < 10:\n raise ValueError('Winning margin too small')\n for rule, key_, note in (('extraordinary_index', 'lam_ne', '用 ne 代替平均折射率'), ('half_pitch', 'lam_half', '用 p/2 计算')):\n vals = [r for r in rows if r[key_] is not None]\n pick = min(vals, key=lambda r: abs(r[key_] - t))\n if pick is not best and pick['label'] not in why:\n why[pick['label']] = (rule, '%s时它的反射（%.1f nm）最接近目标。' % (note, pick[key_]), 3)\n reason_ok = '反射中心 %.1f nm，最接近目标。' % best['lam']\n goal_text = 'its normal-incidence reflection band is centred as close as possible to %g nm' % t\n elif goal == 'left_closest':\n ok = [r for r in rows if r['hand'] < 0]\n ranked = sorted(ok, key=lambda r: abs(r['lam'] - t))\n best = ranked[0]\n if len(ranked) > 1 and abs(ranked[1]['lam'] - t) - abs(best['lam'] - t) < 10:\n raise ValueError('Winning margin too small among left-handed films')\n right_best = min((r for r in rows if r['hand'] > 0), key=lambda r: abs(r['lam'] - t))\n why[right_best['label']] = ('right_handed_closer', '反射 %.1f nm 也接近目标，但螺旋是右手的。' % right_best['lam'], 3)\n reason_ok = '左手螺旋，反射 %.1f nm，在左手候选中最接近目标。' % best['lam']\n goal_text = ('the helix is left-handed and its normal-incidence reflection band is centred as close as possible to %g nm' % t)\n else:\n ok = [r for r in rows if r['lam'] <= t]\n if not ok or min(abs(r['lam'] - t) for r in rows) < 10:\n raise ValueError('No candidate meets the limit, or one sits too close to it')\n best = min(ok, key=lambda r: r['conc'])\n for r in rows:\n if r is best:\n continue\n if r['lam'] > t:\n why[r['label']] = ('reflects_too_red', '反射 %.1f nm，超过 %g nm；只看螺距 p（%.1f nm）会误判为满足。' % (r['lam'], t, r['p']), 3)\n else:\n why[r['label']] = ('meets_but_more_dopant', '反射 %.1f nm 满足，但掺杂剂更多。' % r['lam'], 2)\n reason_ok = '满足上限的候选中掺杂剂最少（反射 %.1f nm）。' % best['lam']\n goal_text = ('as little dopant as possible is used while the normal-incidence reflection band is centred at or below %g nm' % t)\n for r in rows:\n if r is not best and r['label'] not in why:\n why[r['label']] = ('farther_from_target' if r['hand'] < 0 or goal != 'left_closest' else 'right_handed',\n '反射 %.1f nm%s。' % (r['lam'], '' if r['hand'] < 0 or goal != 'left_closest' else '，且为右手螺旋'), 2)\n others = [(why[r['label']][0], label(r), why[r['label']][1], why[r['label']][2]) for r in rows if r is not best]\n order = kit.place(('correct', label(best), reason_ok, 3), others, spec.get('target_position'), seed, spec['id'], key=lambda q: q[0])\n options = [dict(label=l, value=q[1]) for l, q in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [q[0] == 'correct' for q in order])\n audit = [dict(label=l, value=q[1], rule=q[0], reason=q[2], is_correct=q[0] == 'correct') for l, q in zip(kit.LABELS, order)]\n papers = sorted({r['paper'] for r in rows})\n index_text = ' '.join(['For the E44 films use the average refractive index (ne + no)/2 of E44.' if 'shaban' in papers else '',\n 'For the polymer coatings use the average refractive index 1.6.' if 'dinc' in papers else '']).strip()\n question = ('The four files list the director fields of four model cholesteric liquid-crystal films (files named by composition; columns '\n 'site x y z in nm and the unit director nx ny nz, n equivalent to −n). %s %s %s You must choose one film such that %s. Which '\n 'film should you choose?' % (' '.join(conditions(pp) for pp in papers), HAND_RULE if goal == 'left_closest' else '',\n index_text, goal_text))\n return dict(question=' '.join(question.split()), scope=spec['scope'], inputs=inputs, numeric=None, options=options, correct_label=key,\n option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(candidates=[dict(label=r['label'], pitch_nm=r['p'], reflection_nm=r['lam'], hand=r['hand']) for r in rows],\n goal=goal, target_nm=t, design_note='设计选择：按目标颜色、手性或掺杂量选择膜（推断的逆问题）。',\n limits='理想均匀扭曲的胆甾螺旋；非实测浓度的候选为按论文 HTP 计算的模型。'),\n scales=dict(input_nm=1500.0, reasoning_nm=max(r['p'] for r in rows), reasoning_definition='候选中最大的螺距'),\n input_hashes=hashes)\n", "task_families/conformer_design.py": "\"\"\"Design-selection family: choose one of four candidate conformers for a stated target.\n\nS0, the allowed modification (single-bond rotation only: same atoms, same bonding,\nsame configuration at stereocentres) and the target property are given. The four\ncandidates are real dataset structures; the property evidence is the dataset's\ncomputed value at a stated level of theory. The checker verifies every candidate\nagainst the constraints and requires a unique best candidate by a stated margin.\nThis is candidate selection, not open structure generation, and the answer holds\nonly for the stated computational criterion, not for experiment.\n\"\"\"\nimport itertools\nimport json\nimport math\nfrom . import kit\n\nVERSION = '0.1.0'\nCONSTRAINTS = ('same_atoms', 'same_bonding', 'same_configuration', 'distinct_from_S0', 'dipole_consistent')\nOBJECTIVES = {\n 'min_energy': dict(key='e_pbe0_mbd_eV', sense=-1, margin=0.0434, unit='eV',\n text='the lowest total PBE0+MBD energy (single-point energies at the supplied geometries)',\n margin_basis='1 kcal/mol ≈ 0.0434 eV，高于常见构象能相对误差量级'),\n 'max_dipole': dict(key='dipole_eA', sense=1, margin=0.10, unit='e·Å',\n text='the largest total dipole-moment magnitude (PBE0+MBD, at the supplied geometries)',\n margin_basis='0.10 e·Å，约为该类小分子偶极的 10%'),\n}\n\n\ndef distance_rmsd(p, q):\n \"\"\"Rotation/translation/reflection-invariant comparison via interatomic distances.\"\"\"\n pairs = list(itertools.combinations(range(len(p)), 2))\n return math.sqrt(math.fsum((math.dist(p[i], p[j]) - math.dist(q[i], q[j])) ** 2 for i, j in pairs) / len(pairs))\n\n\ndef stereocentres(elements, points, edges):\n centres = {}\n for i in range(len(points)):\n nb = kit.neighbors(edges, i)\n if len(nb) != 4:\n continue\n shells = [(elements[j], tuple(sorted(elements[k] for k in kit.neighbors(edges, j) if k != i))) for j in nb]\n if len(set(shells)) != 4:\n continue # not a stereocentre under this first-shell rule\n v = [kit.sub(points[j], points[i]) for j in nb[:3]]\n centres[i] = 1 if kit.dot(kit.cross(v[0], v[1]), v[2]) > 0 else -1\n return centres\n\n\ndef rg(points):\n c = [math.fsum(p[k] for p in points) / len(points) for k in range(3)]\n return math.sqrt(math.fsum(math.dist(p, c) ** 2 for p in points) / len(points))\n\n\ndef build(spec, root, seed):\n path = root / 'docs' / spec['asset']\n raw = path.read_bytes()\n data = json.loads(raw)\n objective = OBJECTIVES[spec['objective']]\n elements = data['elements']\n confs = {c['id']: c for c in data['conformers']}\n s0 = confs[spec['s0']]\n graph0 = kit.bond_graph(elements, s0['xyz'])\n chiral0 = stereocentres(elements, s0['xyz'], graph0)\n checks, pool = {}, []\n for cid, c in confs.items():\n if cid == spec['s0']:\n continue\n graph = kit.bond_graph(elements, c['xyz'])\n chiral = stereocentres(elements, c['xyz'], graph)\n vdip = math.sqrt(sum(x * x for x in c['vdip_eA']))\n record = dict(same_atoms=len(c['xyz']) == len(elements), same_bonding=graph == graph0,\n same_configuration=chiral == chiral0,\n distinct_from_S0=distance_rmsd(s0['xyz'], c['xyz']) > 0.05,\n dipole_consistent=abs(vdip - c['dipole_eA']) < 1e-4)\n checks[cid] = record\n if all(record[k] for k in CONSTRAINTS):\n pool.append(c)\n unique = []\n for c in sorted(pool, key=lambda c: c['id']):\n if any(distance_rmsd(c['xyz'], u['xyz']) <= 0.05 or\n (abs(c['e_pbe0_mbd_eV'] - u['e_pbe0_mbd_eV']) < 0.002 and abs(c['dipole_eA'] - u['dipole_eA']) < 0.005)\n for u in unique):\n checks[c['id']]['excluded'] = 'equivalent to another candidate (same or mirror conformer)'\n continue\n unique.append(c)\n value = lambda c: objective['sense'] * c[objective['key']]\n combos = []\n for combo in itertools.combinations(unique, 4):\n ranked = sorted(combo, key=value, reverse=True)\n if value(ranked[0]) - value(ranked[1]) < objective['margin']:\n continue\n radii = sorted(combo, key=lambda c: rg(c['xyz']))\n extreme = ranked[0] in (radii[0], radii[-1])\n thin = value(ranked[0]) - value(ranked[1]) < 1.5 * objective['margin'] # prefer a clear margin when available\n combos.append(((extreme, thin, kit.digest(seed, spec['id'], *sorted(c['id'] for c in combo))), combo, ranked))\n if not combos:\n raise ValueError('No four-candidate set with a unique best above the margin')\n _, combo, ranked = min(combos, key=lambda x: x[0])\n best = ranked[0]\n permutation = kit.place(best, [c for c in combo if c is not best], spec.get('target_position'), seed, spec['id'],\n key=lambda c: c['id'])\n options = [dict(label=l, value='candidate_%s.xyz' % l) for l in kit.LABELS] # dataset ids stay reviewer-side\n verdicts = [c is best and all(checks[c['id']][k] for k in CONSTRAINTS) for c in permutation]\n key = kit.validate_verdicts([dict(o, source=c['id']) for o, c in zip(options, permutation)], verdicts,\n key=lambda o: o['source'])\n margin = value(ranked[0]) - value(ranked[1])\n ref = best[objective['key']]\n audit = []\n for l, c in zip(kit.LABELS, permutation):\n diff = c[objective['key']] - ref\n audit.append(dict(label=l, value='candidate_%s.xyz' % l, source_id=c['id'], is_correct=c is best, property=c[objective['key']],\n difference_from_best=round(diff, 6), unit=objective['unit'],\n rg_A=round(rg(c['xyz']), 4), change_from_S0_A=round(distance_rmsd(s0['xyz'], c['xyz']), 4),\n constraints=checks[c['id']],\n reason='满足约束且目标值唯一最优（领先第二名 %.4f %s）。' % (margin, objective['unit']) if c is best else\n '满足约束，但目标值比正确项差 %.4f %s（计算证据，非实验）。' % (abs(diff), objective['unit'])))\n radii = sorted(permutation, key=lambda c: rg(c['xyz']))\n change = sorted(permutation, key=lambda c: distance_rmsd(s0['xyz'], c['xyz']))\n shortcuts = dict(most_compact_rg=radii[0] is best, most_extended_rg=radii[-1] is best,\n closest_to_S0=change[0] is best, farthest_from_S0=change[-1] is best)\n inputs = [dict(name='S0.xyz', format='xyz', unit='angstrom',\n text=kit.xyz_text(elements, s0['xyz'], 'S0 starting conformer, angstrom'))]\n for l, c in zip(kit.LABELS, permutation):\n inputs.append(dict(name='candidate_%s.xyz' % l, format='xyz', unit='angstrom',\n text=kit.xyz_text(elements, c['xyz'], 'candidate %s, angstrom' % l)))\n for item in inputs:\n kit.parse_xyz(item['text'])\n formula = ''.join('%s%s' % (e, elements.count(e) if elements.count(e) > 1 else '')\n for e in sorted(set(elements), key=lambda e: (e != 'C', e != 'H', e)))\n question = ('S0 is a conformer of a neutral %s molecule. You may change it only by rotating about single bonds: '\n 'the same atoms in the same order, the same bonds and the same configuration at every stereocentre. '\n 'Goal: obtain %s. All four candidates A–D satisfy the allowed modification. Which candidate best meets the goal?') % (\n formula, objective['text'])\n return dict(\n question=question,\n scope=spec['scope'],\n inputs=inputs,\n numeric=None,\n options=options, correct_label=key, option_audit=audit,\n excluded_candidates=[dict(id=k, **v) for k, v in checks.items() if 'excluded' in v or not all(v[x] for x in CONSTRAINTS)],\n rank=None,\n checks=dict(objective=spec['objective'], margin=round(margin, 6), required_margin=objective['margin'],\n margin_basis=objective['margin_basis'], level=data['level'], s0=spec['s0'],\n candidate_pool=len(unique), valid_sets=len(combos), stereocentres=len(chiral0),\n shortcut_diagnostics=shortcuts,\n selection_rule='在满足约束且唯一最优的四元组中，优先让正确项不是回转半径最小或最大者，其次优先领先幅度 ≥1.5 倍阈值，再按种子选择。',\n limits='计算证据仅对所述理论水平与给定几何成立；不是实验构象分布、自由能或开放式分子设计。'),\n scales=dict(input_nm=kit.dmax(s0['xyz']) / 10, reasoning_nm=kit.dmax(s0['xyz']) / 10,\n reasoning_definition='整分子构象比较：S0 最大原子间距'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n", "task_families/crystal.py": "\"\"\"Periodic-crystal families migrated from the legacy materials calculators.\n\ncoordination_shell (perception): nearest shell of a named partner species around a named\n centre in the infinite crystal (periodic images included).\nfirst_diffraction_peak (inference): lowest-angle reflection with non-zero kinematic\n intensity and its Bragg angle; needs the atomic positions (extinctions), not only a.\nBoth read the same fractional-coordinate table the student receives (see extinction.py).\nCubic cells (source_kind 'cif' / 'xyz') keep the original arithmetic; any other crystal system uses\nsource_kind 'cif_general' and task_families/cell.py (all symmetry operations, lattice matrix, reciprocal vectors).\n\"\"\"\nimport itertools\nimport math\nfrom . import kit\nimport sys\nfrom .cell import CubicCell, GeneralCell, general_table, is_cubic, read_cif\nfrom .extinction import cell_from_xyz, table, parse_table, factor, rule_absent\n\nVERSION = '0.3.0'\nSHELL_TOL = 1e-3 # angstrom: distances closer than this belong to one shell\n\n\ndef load_cell(spec, root):\n \"\"\"(cell, rows as the student reads them, table text, source hash).\"\"\"\n raw = (root / 'docs' / spec['asset']).read_bytes()\n if spec['source_kind'] == 'cif_general':\n params, rows = read_cif(root / 'docs' / spec['asset'])\n if is_cubic(params):\n text = table(params['a'], rows, spec['name'])\n return CubicCell(params['a']), parse_table(text), text, kit.sha256(raw)\n cell = GeneralCell(**params)\n text = general_table(cell, rows, spec['name'])\n return cell, parse_table(text), text, kit.sha256(raw)\n if spec['source_kind'] == 'cif':\n sys.path.insert(0, str(root / 'tools'))\n import recompute_materials_batch2 as legacy # general cubic reader (e.g. 2-atom CsCl), reused unchanged\n crystal = legacy.read_cubic_cif(root / 'docs' / spec['asset'])\n a, rows = crystal['a_A'], [(r['element'], r['fractional']) for r in crystal['rows']]\n else:\n a, rows = cell_from_xyz(root, spec['asset'], spec['a'])\n text = table(a, rows, spec['name'])\n return CubicCell(a), parse_table(text), text, kit.sha256(raw)\n\n\ndef matches(rule, rows, cell, index):\n \"\"\"rule: {element} or {element, bonded_to, count, cutoff} (e.g. the mu4-O of a Zn4O node).\"\"\"\n element, frac = rows[index]\n if element != rule['element']:\n return False\n if 'bonded_to' not in rule:\n return True\n near = sum(1 for e, f in rows for t in itertools.product(cell.images, repeat=3)\n if e == rule['bonded_to'] and 0 < math.dist(cell.cart(frac), cell.cart([x + s for x, s in zip(f, t)])) <= rule['cutoff'])\n return near == rule['count']\n\n\ndef shells(cell, rows, centre, partners, images=True):\n c = cell.cart(rows[centre][1])\n found = []\n for j in partners:\n for t in (itertools.product(cell.images, repeat=3) if images else [(0, 0, 0)]):\n p = cell.cart([x + s for x, s in zip(rows[j][1], t)])\n d = math.dist(c, p)\n if d > 1e-6:\n found.append((d, p))\n found.sort()\n groups = []\n for d, p in found:\n if groups and d - groups[-1][0] <= SHELL_TOL:\n groups[-1][1].append(p)\n else:\n groups.append((d, [p]))\n return c, groups\n\n\ndef shell_option(n, d):\n return '%d at %s Å' % (n, kit.display(d, 3))\n\n\ndef cell_checks(cell):\n return dict(a_A=cell.a) if cell.kind == 'cubic' else dict(cell=cell.params)\n\n\ndef build_coordination(spec, root, seed):\n cell, rows, text, digest = load_cell(spec, root)\n centres = [i for i in range(len(rows)) if matches(spec['centre'], rows, cell, i)]\n partners = [i for i in range(len(rows)) if matches(spec['partner'], rows, cell, i)]\n if not centres or not partners:\n raise ValueError('Centre or partner rule matches nothing')\n centre = centres[0]\n c, groups = shells(cell, rows, centre, partners)\n (d1, first), (d2, second) = groups[0], groups[1]\n inside = [g for g in shells(cell, rows, centre, partners, images=False)[1] if abs(g[0] - d1) <= SHELL_TOL]\n n_in = len(inside[0][1]) if inside else 0\n candidates = [('second_shell', len(second), d2, 2, '报告了第二壳层（更远的一组）而非最近壳层。'),\n ('no_periodic_images', n_in, d1, 3, '只数表中这一个晶胞内的原子，漏掉周期映像。'),\n ('mixed_shells', len(second), d1, 1, '距离取最近壳层，个数却取第二壳层。'),\n ('merged_first_two_shells', len(first) + len(second), d1, 1, '把前两个壳层合并计数。')]\n if spec['partner']['element'] != spec['centre']['element'] or 'bonded_to' in spec['partner']:\n same = [i for i in range(len(rows)) if rows[i][0] == rows[centre][0]]\n g = shells(cell, rows, centre, same)[1]\n if g:\n candidates.append(('same_species_shell', len(g[0][1]), g[0][0], 2, '数成与中心同种元素的最近壳层。'))\n if cell.kind != 'cubic':\n # Low symmetry splits a coordination polyhedron into several distances; the question asks for the shortest one,\n # and counting the whole polyhedron (e.g. 6 for distorted TiO6) is the natural misreading.\n poly = [d for d, pts in groups for _ in pts if d <= 1.2 * d1]\n beyond = [d for d, _ in groups if d > 1.2 * d1]\n if len(poly) > len(first) and (not beyond or beyond[0] > 1.3 * d1):\n candidates.insert(0, ('whole_coordination_polyhedron', len(poly), d1, 3,\n '把整个配位多面体（%d 个，含 %.3f–%.3f Å 的较长键）都算作最短距离的一组。' % (len(poly), d1, max(poly))))\n right = shell_option(len(first), d1)\n pool, rejected = [], []\n for rule, n, d, plaus, reason in candidates:\n text_opt = shell_option(n, d)\n if n <= 0 or text_opt == right or text_opt in [p[1] for p in pool]:\n rejected.append(dict(rule=rule, value=text_opt, reason='无效或与其他选项重复'))\n else:\n pool.append((rule, text_opt, reason, plaus))\n if len(pool) < 3:\n raise ValueError('Fewer than three distinct distractors')\n pool.sort(key=lambda p: (-p[3], kit.digest(seed, spec['id'], p[0])))\n chosen = pool[:3]\n rejected += [dict(rule=p[0], value=p[1], reason='有效但未选（可信度排序）') for p in pool[3:]]\n order = kit.place(('correct', right, '含周期映像的最近壳层：%d 个，距离 %.4f Å。' % (len(first), d1), 3),\n chosen, spec.get('target_position'), seed, spec['id'], key=lambda p: p[0])\n options = [dict(label=l, value=p[1]) for l, p in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [p[0] == 'correct' for p in order])\n audit = [dict(label=l, value=p[1], rule=p[0], reason=p[2], is_correct=p[0] == 'correct') for l, p in zip(kit.LABELS, order)]\n shell_pts = [c] + first\n fx = rows[centre][1]\n if cell.kind == 'cubic':\n question = ('The table lists every atom of %s of %s. Treat the crystal as infinite and periodic. '\n 'Around the %s at fractional (%.4f, %.4f, %.4f), how many %s form the nearest shell, and at what distance? '\n 'Distances are rounded to 0.001 Å.') % (cell.describe(), spec['name'], spec['centre_text'], fx[0], fx[1], fx[2], spec['partner_text'])\n else:\n question = ('The table lists every atom of %s of %s. Treat the crystal as infinite and periodic. '\n 'Around the %s at fractional (%.4f, %.4f, %.4f), how many %s lie at the shortest %s–%s distance '\n '(atoms within 0.001 Å of it count as the same distance), and what is that distance? '\n 'Distances are rounded to 0.001 Å.') % (cell.describe(), spec['name'], spec['centre_text'], fx[0], fx[1], fx[2],\n spec['partner_text'], rows[centre][0], spec['partner']['element'])\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name=spec['id'] + '-cell.txt', format='fractional-cell-table', unit='fractional; a in angstrom', text=text)],\n numeric=None, options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=None,\n checks=dict(centre_row=centre + 1, shells=[dict(distance_A=round(d, 6), count=len(p)) for d, p in groups[:3]],\n in_cell_count=n_in, shell_tolerance_A=SHELL_TOL, **cell_checks(cell),\n limits='理想晶胞坐标；壳层按 0.001 Å 容差归组；不涉及热振动或无序。'),\n scales=dict(input_nm=cell.longest / 10, reasoning_nm=kit.dmax(shell_pts) / 10,\n reasoning_definition='中心原子与最近壳层全部原子的最大间距'),\n input_hashes={spec['asset']: digest})\n\n\ndef two_theta(d, wavelength):\n s = wavelength / (2 * d)\n return math.degrees(2 * math.asin(s)) if s <= 1 else None\n\n\ndef reflections(cell):\n \"\"\"Candidate reflections. Cubic: the original h >= k >= l >= 0 set. Other systems: every (h k l) with\n |h|, |k|, |l| <= 4, one of each Friedel pair (first non-zero index positive).\"\"\"\n if cell.kind == 'cubic':\n return [hkl for hkl in itertools.product(range(5), repeat=3) if hkl != (0, 0, 0) and hkl[0] >= hkl[1] >= hkl[2]]\n out = []\n for hkl in itertools.product(range(-4, 5), repeat=3):\n lead = next((x for x in hkl if x), 0)\n if lead > 0:\n out.append(hkl)\n return out\n\n\ndef build_first_peak(spec, root, seed):\n cell, rows, text, digest = load_cell(spec, root)\n weights, lam = spec['weights'], spec['wavelength_A']\n f000 = sum(weights[e] for e, _ in rows)\n refl = []\n for hkl in reflections(cell):\n d = cell.d(hkl)\n tt = two_theta(d, lam)\n if tt is not None:\n refl.append(dict(hkl=hkl, d=d, tt=tt, rel=abs(factor(rows, hkl, weights)) / f000))\n refl.sort(key=lambda r: (r['tt'], r['hkl']))\n allowed = [r for r in refl if r['rel'] > 1e-6]\n first = allowed[0]\n if cell.kind == 'cubic':\n second = allowed[1]\n if any(abs(r['tt'] - first['tt']) < 1e-9 and r is not first for r in allowed):\n raise ValueError('Two different reflections share the first angle')\n else:\n # Symmetry-equivalent reflections share d; the answer is the angle, so equal angles are one peak.\n same = [r for r in allowed if abs(r['tt'] - first['tt']) < 1e-9]\n if max(r['rel'] for r in same) - min(r['rel'] for r in same) > 1e-6:\n raise ValueError('Reflections at the first angle differ in intensity (accidental overlap)')\n first = max(same, key=lambda r: tuple(x >= 0 for x in r['hkl']) + tuple(-abs(x) for x in r['hkl']))\n second = next(r for r in allowed if r['tt'] - first['tt'] > 1e-6)\n if 1e-6 < first['rel'] < 1e-3:\n raise ValueError('First reflection too weak to be unambiguous')\n show = lambda hkl: '(%d %d %d)' % hkl\n lowest = refl[0]\n cands = [dict(rule='lowest_index_ignoring_extinction', value=lowest['tt'], plausibility=3,\n reason=('取最低指数反射 %s，未检查它是否消光。' if cell.kind == 'cubic' else '取最低角反射 %s，未检查它是否消光。')\n % show(lowest['hkl']))] if lowest['rel'] <= 1e-6 else []\n if cell.kind == 'cubic':\n for rule in ('P', 'I', 'F'):\n guess = next(r for r in refl if not rule_absent(rule, r['hkl']))\n if guess is not first:\n cands.append(dict(rule='assumed_lattice_rule:' + rule, value=guess['tt'], plausibility=3,\n reason='按%s晶格规则判断，得到 %s；与实际坐标算出的结构因子不符。' % ({'P': '简单立方', 'I': '体心', 'F': '面心'}[rule], show(guess['hkl']))))\n else:\n a = cell.params['a']\n cands.append(dict(rule='cubic_d_formula', value=two_theta(a / math.sqrt(sum(x * x for x in first['hkl'])), lam), plausibility=3,\n reason='对非立方晶胞套用立方公式 d = a/√(h²+k²+l²)（忽略 b、c 与晶胞角）。'))\n cands.append(dict(rule='d_equals_c', value=two_theta(cell.params['c'], lam), plausibility=1, reason='把晶面间距当作晶格常数 c。'))\n cands += [dict(rule='theta_not_two_theta', value=first['tt'] / 2, plausibility=2, reason='报告了 θ 而非 2θ。'),\n dict(rule='second_allowed_peak', value=second['tt'], plausibility=2, reason='报告了第二个非零反射 %s。' % show(second['hkl'])),\n dict(rule='d_equals_a', value=two_theta(cell.longest if cell.kind == 'cubic' else cell.params['a'], lam), plausibility=2,\n reason='把晶面间距当作晶格常数 a。')]\n # Larger-angle misconceptions (v0.3.0): without them every mechanism but one lies below the answer and the correct\n # option was almost always C (enumeration probe runs/enum-v06).\n half = lam / first['d']\n if half <= 1:\n cands.append(dict(rule='bragg_missing_factor_two', value=math.degrees(2 * math.asin(half)), plausibility=2,\n reason='布拉格公式漏掉 2（用 λ = d sinθ，与把二级衍射当一级相同）。'))\n strongest = max(allowed, key=lambda r: (round(r['rel'], 9), -r['tt']))\n if strongest['tt'] - first['tt'] > 1e-6:\n cands.append(dict(rule='strongest_not_first', value=strongest['tt'], plausibility=2,\n reason='把最强的反射 %s 当作第一个峰（混淆了强度与出现角度）。' % show(strongest['hkl'])))\n if cell.kind == 'cubic' and sum(first['hkl']) ** 2 != sum(x * x for x in first['hkl']):\n cands.append(dict(rule='index_sum_for_root', value=two_theta(cell.a / sum(first['hkl']), lam), plausibility=2,\n reason='立方面间距公式把 √(h²+k²+l²) 写成 h+k+l。'))\n decimals, tol, sep = 2, '0.005', '0.30'\n chosen, rejected, goal, rank = kit.choose_numeric(first['tt'], cands, decimals=decimals, tolerance=tol, min_separation=sep,\n seed=seed, context=spec['id'], lower=0, upper=180,\n target=spec.get('target_position'), distractor_separation='0.10')\n options, audit = kit.label_numeric(first['tt'], chosen, decimals=decimals, unit='degree', seed=seed, context=spec['id'],\n correct_reason='第一个 |F|≠0 的反射 %s，d = %.5f Å，2θ = 2 arcsin(λ/2d)。' % (show(first['hkl']), first['d']))\n key = kit.validate_numeric(options, first['tt'], decimals=decimals, tolerance=tol, min_separation=sep, unit='degree',\n distractor_separation='0.10')\n wlist = ', '.join('%s = %s' % kv for kv in sorted(weights.items()))\n question = ('The table lists every atom of %s of %s. Use the kinematic structure factor with atomic '\n 'numbers as angle-independent weights (%s). For radiation of wavelength %.5f Å and first-order Bragg '\n 'diffraction, at what angle 2θ does the lowest-angle reflection with non-zero intensity appear?') % (cell.describe(), spec['name'], wlist, lam)\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name=spec['id'] + '-cell.txt', format='fractional-cell-table', unit='fractional; a in angstrom', text=text)],\n numeric=dict(value=kit.display(first['tt'], decimals), unit='degree', decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=dict(first_reflection=show(first['hkl']), d_A=first['d'], relative_amplitude=round(first['rel'], 6),\n skipped_extinct=[show(r['hkl']) for r in refl if r['tt'] < first['tt']], wavelength_A=lam, **cell_checks(cell),\n limits='运动学近似、零角度原子序数权重；不含原子散射因子角度依赖与仪器因素。'),\n scales=dict(input_nm=cell.longest / 10, reasoning_nm=first['d'] / 10, reasoning_definition='答案反射的晶面间距 d'),\n input_hashes={spec['asset']: digest})\n", "task_families/diffraction_design.py": "\"\"\"Diffraction design (materials 0.1-1 and 1-10 nm): the inverse of first_diffraction_peak.\n\nThree modes, all decided by the first reflection with non-zero kinematic intensity computed from the full\ncell contents (so extinctions matter):\n crystal choose one of four crystals whose first reflection (given wavelength) is closest to a target 2θ\n anode for one crystal, choose one of four stated X-ray lines that puts its first reflection closest to a target 2θ\n wavelength numeric: the wavelength that puts the first reflection exactly at a target 2θ\nInputs are the same fractional-cell tables as coordination_shell / first_diffraction_peak (COD structures).\n\"\"\"\nimport itertools\nimport math\nfrom . import kit\nfrom .crystal import load_cell\nfrom .extinction import factor, rule_absent\n\nVERSION = '0.1.0'\nSHOW = lambda hkl: '(%d %d %d)' % hkl\n\n\ndef reflections(a, rows, weights):\n \"\"\"All (hkl, d, relative |F|) with h >= k >= l, index <= 4, sorted by decreasing d.\"\"\"\n f000 = sum(weights[e] for e, _ in rows)\n out = []\n for hkl in itertools.product(range(5), repeat=3):\n if hkl == (0, 0, 0) or not hkl[0] >= hkl[1] >= hkl[2]:\n continue\n out.append(dict(hkl=hkl, d=a / math.sqrt(sum(x * x for x in hkl)), rel=abs(factor(rows, hkl, weights)) / f000))\n out.sort(key=lambda r: (-r['d'], r['hkl']))\n return out\n\n\ndef first_allowed(refl):\n allowed = [r for r in refl if r['rel'] > 1e-6]\n if len(allowed) > 1 and abs(allowed[0]['d'] - allowed[1]['d']) < 1e-9:\n raise ValueError('Two reflections share the first spacing')\n if allowed[0]['rel'] < 1e-3:\n raise ValueError('First reflection too weak to be unambiguous')\n return allowed[0]\n\n\ndef two_theta(d, lam):\n s = lam / (2 * d)\n return math.degrees(2 * math.asin(s)) if s <= 1 else None\n\n\ndef crystal_info(spec, root):\n cell, rows, text, digest = load_cell(spec, root)\n if cell.kind != 'cubic':\n raise ValueError('diffraction_design supports cubic cells only')\n a = cell.a\n refl = reflections(a, rows, spec['weights'])\n first = first_allowed(refl)\n return dict(a=a, rows=rows, text=text, digest=digest, refl=refl, first=first, lowest=refl[0])\n\n\ndef weights_text(w):\n return ', '.join('%s = %s' % kv for kv in sorted(w.items()))\n\n\nRULE_TEXT = ('Use the kinematic structure factor with atomic numbers as angle-independent weights and first-order Bragg '\n 'diffraction; the relevant peak is the lowest-angle reflection with non-zero intensity.')\n\n\ndef choose(spec, seed, rows, prop, target, wrong, label, reason_ok):\n \"\"\"rows: candidate dicts; prop(row) -> 2θ; wrong: [(rule, f, note)]. Closest-to-target selection with margins.\"\"\"\n ranked = sorted(rows, key=lambda r: abs(prop(r) - target))\n best, runner = ranked[0], ranked[1]\n d1, d2 = abs(prop(best) - target), abs(prop(runner) - target)\n if d2 < 1.5 * d1 or d2 - d1 < 0.5:\n raise ValueError('Winning margin too small')\n why = {}\n for rule, f, note in wrong:\n vals = [(abs(f(r) - target), r) for r in rows if f(r) is not None]\n if not vals:\n continue\n pick = min(vals, key=lambda v: v[0])[1]\n if pick is not best and label(pick) not in why:\n why[label(pick)] = (rule, '%s时它最接近目标（%.2f°）。' % (note, f(pick)), 3)\n for r in rows:\n if r is not best and label(r) not in why:\n why[label(r)] = ('farther_from_target', '首个非零反射在 2θ = %.2f°，离目标更远。' % prop(r), 2)\n others = [(why[label(r)][0], label(r), why[label(r)][1], why[label(r)][2]) for r in rows if r is not best]\n order = kit.place(('correct', label(best), reason_ok(best), 3), others, spec.get('target_position'), seed, spec['id'], key=lambda p: p[0])\n options = [dict(label=l, value=p[1]) for l, p in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [p[0] == 'correct' for p in order])\n audit = [dict(label=l, value=p[1], rule=p[0], reason=p[2], is_correct=p[0] == 'correct') for l, p in zip(kit.LABELS, order)]\n return options, key, audit, dict(margin_deg=d2 - d1)\n\n\ndef build(spec, root, seed):\n mode = spec['mode']\n if mode == 'crystal':\n lam, target = spec['wavelength_A'], spec['target_2theta']\n rows, inputs, hashes = [], [], {}\n for c in spec['candidates']:\n info = crystal_info(c, root)\n rows.append(dict(c, **info))\n inputs.append(dict(name=c['id'] + '-cell.txt', format='fractional-cell-table', unit='fractional; a in angstrom', text=info['text']))\n hashes[c['asset']] = info['digest']\n prop = lambda r: two_theta(r['first']['d'], lam)\n wrong = [('lowest_index_ignoring_extinction', lambda r: two_theta(r['lowest']['d'], lam), '取最低指数反射、未检查消光'),\n ('theta_not_two_theta', lambda r: prop(r) / 2, '把 θ 当作 2θ 比较'),\n ('assumed_simple_cubic', lambda r: two_theta(next(x for x in r['refl'] if not rule_absent('P', x['hkl']))['d'], lam), '一律按简单立方规则')]\n label = lambda r: '%s (%s-cell.txt)' % (r['short'], r['id'])\n options, key, audit, extra = choose(spec, seed, rows, prop, target, wrong, label,\n lambda r: '首个非零反射 %s，2θ = %.2f°，最接近目标。' % (SHOW(r['first']['hkl']), prop(r)))\n wl = '; '.join('%s: %s' % (r['short'], weights_text(r['weights'])) for r in rows)\n question = ('The four tables list every atom of one conventional cubic cell of four crystals (files named by crystal). %s '\n 'Weights: %s. For X-rays of wavelength %.5f Å, you must choose the crystal whose lowest-angle reflection with '\n 'non-zero intensity lies closest to 2θ = %.2f° (for example, to calibrate a detector at that angle). Which crystal '\n 'should you choose?' % (RULE_TEXT, wl, lam, target))\n checks = dict(candidates=[dict(crystal=r['short'], first=SHOW(r['first']['hkl']), d_A=r['first']['d'], two_theta=prop(r)) for r in rows],\n wavelength_A=lam, target_2theta=target, **extra)\n reasoning = max(r['first']['d'] for r in rows) / 10\n input_nm = max(r['a'] for r in rows) / 10\n return dict(question=question, scope=spec['scope'], inputs=inputs, numeric=None, options=options, correct_label=key,\n option_audit=audit, excluded_candidates=[], rank=None, checks=dict(checks, limits=LIMITS),\n scales=dict(input_nm=input_nm, reasoning_nm=reasoning, reasoning_definition='候选中最大的首个非零反射晶面间距 d'),\n input_hashes=hashes)\n info = crystal_info(spec, root)\n d, target = info['first']['d'], spec['target_2theta']\n inputs = [dict(name=spec['id'] + '-cell.txt', format='fractional-cell-table', unit='fractional; a in angstrom', text=info['text'])]\n common = ('The table lists every atom of one conventional cubic cell of %s. %s Weights: %s.' % (spec['name'], RULE_TEXT, weights_text(spec['weights'])))\n scales = dict(input_nm=info['a'] / 10, reasoning_nm=d / 10, reasoning_definition='首个非零反射的晶面间距 d')\n base_checks = dict(first=SHOW(info['first']['hkl']), d_A=d, lowest_index=SHOW(info['lowest']['hkl']), a_A=info['a'], target_2theta=target,\n limits=LIMITS)\n if mode == 'anode':\n lines = [dict(name=n, lam=l) for n, l in spec['lines']]\n prop = lambda r: two_theta(d, r['lam'])\n wrong = [('lowest_index_ignoring_extinction', lambda r: two_theta(info['lowest']['d'], r['lam']), '取最低指数反射、未检查消光'),\n ('theta_not_two_theta', lambda r: prop(r) / 2 if prop(r) else None, '把 θ 当作 2θ 比较'),\n ('d_equals_a', lambda r: two_theta(info['a'], r['lam']), '把晶格常数 a 当作晶面间距')]\n label = lambda r: '%s (λ = %.5f Å)' % (r['name'], r['lam'])\n options, key, audit, extra = choose(spec, seed, [r for r in lines if prop(r)], prop, target, wrong, label,\n lambda r: '首个非零反射 %s，d = %.4f Å，2θ = %.2f°。' % (SHOW(info['first']['hkl']), d, prop(r)))\n question = ('%s You must choose the X-ray source line that places this lowest-angle reflection with non-zero intensity closest '\n 'to 2θ = %.2f° (for example, to keep it clear of the beam stop while resolving it well). Which line should you '\n 'choose?' % (common, target))\n return dict(question=question, scope=spec['scope'], inputs=inputs, numeric=None, options=options, correct_label=key,\n option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(base_checks, lines={r['name']: prop(r) for r in lines}, **extra), scales=scales,\n input_hashes={spec['asset']: info['digest']})\n # wavelength (numeric)\n value = 2 * d * math.sin(math.radians(target / 2))\n cands = [dict(rule='lowest_index_ignoring_extinction', value=2 * info['lowest']['d'] * math.sin(math.radians(target / 2)), plausibility=3,\n reason='用最低指数反射 %s 的 d（该反射消光）。' % SHOW(info['lowest']['hkl'])),\n dict(rule='two_theta_as_theta', value=2 * d * math.sin(math.radians(target)), plausibility=3, reason='把 2θ 当作 θ 代入。'),\n dict(rule='d_equals_a', value=2 * info['a'] * math.sin(math.radians(target / 2)), plausibility=2, reason='把晶格常数 a 当作 d。'),\n dict(rule='missing_factor_two', value=d * math.sin(math.radians(target / 2)), plausibility=2, reason='λ = d sinθ，漏掉因子 2。'),\n dict(rule='second_allowed', value=2 * next(r for r in info['refl'] if r['rel'] > 1e-6 and r['d'] < d - 1e-9)['d'] *\n math.sin(math.radians(target / 2)), plausibility=2, reason='用了第二个非零反射。')]\n picked, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=4, tolerance='0.00005', min_separation='0.0500', seed=seed,\n context=spec['id'], lower=0, target=spec.get('target_position'), distractor_separation='0.0250')\n options, audit = kit.label_numeric(value, picked, decimals=4, unit='angstrom', seed=seed, context=spec['id'],\n correct_reason='首个非零反射 %s，d = %.4f Å，λ = 2d sin(θ)。' % (SHOW(info['first']['hkl']), d))\n key = kit.validate_numeric(options, value, decimals=4, tolerance='0.00005', min_separation='0.0500', unit='angstrom', distractor_separation='0.0250')\n question = ('%s You must choose the X-ray wavelength that places this lowest-angle reflection with non-zero intensity exactly at '\n '2θ = %.2f°. What wavelength, in Å, should you use?' % (common, target))\n return dict(question=question, scope=spec['scope'], inputs=inputs,\n numeric=dict(value=kit.display(value, 4), unit='angstrom', decimals=4, tolerance='0.00005'),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=dict(base_checks, wavelength_A=value), scales=scales, input_hashes={spec['asset']: info['digest']})\n\n\nLIMITS = '运动学近似、零角度原子序数权重；不含原子散射因子角度依赖、吸收与仪器因素。设计选择基于计算证据。'\n", "task_families/evidence.py": "\"\"\"Evidence-to-conclusion questions from papers (meeting 6: give the evidence, ask for the key conclusion).\n\nEach question reads one hand-transcribed evidence card, docs/assets/families/evidence/.json, checked against the\nfull text kept locally (inputs/papers/, not in the repository). The card lists the facts (numbers and observations,\nparaphrased, each with its place in the paper), the paper's conclusion and the alternatives the paper rules out. The\nstudent receives the facts as an attachment (evidence.txt), plus any structure files; never the conclusions' sources.\n\nevidence_quantity (inference): compute one quantity from the facts (a spacing, an area, a field, a twist angle, a\n count, a band width, a ratio, a distance difference), then judge. The four options cross two values (correct, or\n the value of a registered mistake) with two conclusions (the paper's, or one the paper rules out), so neither half\n alone gives the answer and no option is a majority cue. The value is computed here and recomputed by the checker.\nevidence_elimination (inference): four explanations; each states what it predicts for the observed facts. The code\n keeps the explanations whose predictions all match the observations: exactly one may survive, and it must be the\n paper's conclusion; every other one must contradict at least one fact shown to the student.\n\nWhat code guarantees: the numbers, the 2x2 structure, and the logical elimination over the card. What it cannot: that\nthe card renders the paper faithfully. That is the L1 check (each fact and conclusion has a locator for side-by-side\ncomparison with the original).\n\"\"\"\nimport json\nimport math\nimport re\nfrom . import kit\n\nVERSION = '0.1.0'\nH = 6.62607015e-34 # J s, exact (SI 2019)\nE = 1.602176634e-19 # C, exact (SI 2019)\nFLUX = {'h/2e': H / (2 * E), 'h/e': H / E}\nUNITS = {'nm': ' nm', 'um^2': ' µm²', 'T': ' T', 'degree': '°', 'angstrom': ' Å', 'eV': ' eV', '': ''}\nNUMBER = re.compile(r'^(-?\\d+(?:\\.\\d+)?)(?: × 10\\^(-?\\d+))?')\n\n\ndef shown_value(display):\n \"\"\"Number at the start of a display string such as '1.5 × 10^11 cm^-2' or '4 µm × 4 µm'.\"\"\"\n m = NUMBER.match(display)\n if not m:\n raise ValueError('Display string does not start with a number: ' + display)\n return float(m.group(1)) * (10 ** int(m.group(2)) if m.group(2) else 1)\n\n\ndef load(root, rel):\n raw = (root / 'docs' / rel).read_bytes()\n card = json.loads(raw.decode('utf-8'))\n if card.get('kind') != 'evidence_card':\n raise ValueError('Not an evidence card: ' + rel)\n return card, raw\n\n\ndef facts_text(card):\n return ''.join('%s. %s\\n' % (f['id'], f['text']) for f in card['facts'])\n\n\ndef values(card):\n \"\"\"Named numbers of the card; each must be displayed verbatim in its fact and parse back to the stored value.\"\"\"\n out = {}\n for f in card['facts']:\n for name, (value, display) in f.get('values', {}).items():\n if display not in f['text'] or not math.isclose(shown_value(display), value, rel_tol=1e-12):\n raise ValueError('Value %s is not shown as stored in %s' % (name, f['id']))\n if name in out:\n raise ValueError('Duplicate value name ' + name)\n out[name] = float(value)\n return out\n\n\ndef arg(v, x):\n return v[x] if isinstance(x, str) else float(x)\n\n\ndef structures(root, card):\n files, inputs, hashes = {}, [], {}\n for f in card.get('files', []):\n raw = (root / 'docs' / f['asset']).read_bytes()\n text = raw.decode('utf-8')\n files[f['key']] = kit.parse_xyz(text)\n inputs.append(dict(name=f['name'], format='xyz', unit='angstrom', text=text))\n hashes[f['asset']] = kit.sha256(raw)\n return files, inputs, hashes\n\n\ndef compute(kind, a, v, files):\n \"\"\"Quantity in the card's unit. Distances in the cards are in nm unless the unit says otherwise.\"\"\"\n if kind == 'inverse_sqrt_density': # cm^-2 -> nm\n return 1e7 / math.sqrt(arg(v, a['n_cm2']))\n if kind == 'flux_loop_area': # S = Phi / dB, in um^2\n return FLUX[a['flux']] / (arg(v, a['period_mT']) * 1e-3) * 1e12\n if kind == 'thin_film_parallel_field': # Bc|| = sqrt(3) Phi0 / (pi d xi), in T\n return math.sqrt(3) * FLUX['h/2e'] / (math.pi * arg(v, a['d_nm']) * 1e-9 * arg(v, a['xi_nm']) * 1e-9)\n if kind == 'perpendicular_gl_field': # Bc2 = Phi0 / (2 pi xi^2), in T\n return FLUX['h/2e'] / (2 * math.pi * (arg(v, a['xi_nm']) * 1e-9) ** 2)\n if kind == 'equal_area_twist': # Heron area -> equilateral side -> twist (degrees)\n x, y, z = (arg(v, a[k]) for k in ('l1', 'l2', 'l3'))\n s = (x + y + z) / 2\n area = math.sqrt(s * (s - x) * (s - y) * (s - z))\n side = math.sqrt(4 * area / math.sqrt(3))\n return math.degrees(2 * math.asin(arg(v, a['a_nm']) / (2 * side)))\n if kind == 'single_wavelength_twist':\n return math.degrees(2 * math.asin(arg(v, a['a_nm']) / (2 * arg(v, a['l']))))\n if kind == 'flux_quanta_count': # N = B A / Phi\n side = arg(v, a['side_um']) * 1e-6\n return arg(v, a['B_mT']) * 1e-3 * side * side / FLUX[a['flux']]\n if kind in ('cholesteric_bandwidth', 'cholesteric_centre'): # p = 1/(HTP c); width p*dn, centre p*, in nm\n pitch_nm = 1e3 / (arg(v, a['htp_um']) * arg(v, a['c_wt']) / 100)\n ne, no = arg(v, a['ne']), arg(v, a['no'])\n return pitch_nm * ((ne - no) if kind == 'cholesteric_bandwidth' else (ne + no) / 2)\n if kind == 'htp_ratio': # HTP = n / (lambda c): ratio = lam_R c_R / (lam_L c_L)\n return arg(v, a['lam_R']) * arg(v, a['c_R']) / (arg(v, a['lam_L']) * arg(v, a['c_L']))\n if kind == 'wavelength_ratio':\n return arg(v, a['lam_R']) / arg(v, a['lam_L'])\n if kind == 'photon_energy_shift': # E = hc/lambda; shift = E(to) - E(from), in eV\n hc = arg(v, a['hc'])\n return hc / arg(v, a['lam_to']) - hc / arg(v, a['lam_from'])\n if kind == 'regular_polygon_radius': # circumradius of a regular n-gon of given side\n n = arg(v, a['n'])\n return arg(v, a['side']) / (2.0 * math.sin(math.pi / n))\n if kind in ('layer_ratio', 'layer_ratio_inverted'): # Dimitrov-Nagayama: k = beta h Je phi / (0.605 d v (1 - phi))\n layers = lambda speed: 1.0 / (0.605 * speed) # same suspension and meniscus: all other factors cancel\n ratio = layers(arg(v, a['v_slow'])) / layers(arg(v, a['v_fast']))\n return ratio if kind == 'layer_ratio' else 1.0 / ratio # mistake: layers taken to grow with speed\n if kind == 'xyz_distance_difference': # rows counted from 1, in angstrom\n def d(key, rows):\n elements, points = files[key]\n i, j = (r - 1 for r in rows)\n return math.dist(points[i], points[j])\n return d(a['a_file'], a['a_rows']) - d(a['b_file'], a['b_rows'])\n raise ValueError('Unknown quantity kind ' + kind)\n\n\ndef question(card, extra_files):\n files = ' and '.join(['evidence.txt'] + [f['name'] for f in card.get('files', [])]) if extra_files else 'evidence.txt'\n return ('%s The attached %s give%s the evidence (facts E1–E%d from %s; numbers as reported in the paper). %s'\n % (card['topic'], files, '' if extra_files else 's', len(card['facts']), card['short_citation'], card['ask']))\n\n\ndef evidence_input(card):\n return dict(name='evidence.txt', format='text', unit='单位见各条', text=facts_text(card))\n\n\ndef build_quantity(spec, root, seed):\n card, raw = load(root, spec['asset'])\n if card['family'] != 'evidence_quantity':\n raise ValueError('Card is not a quantity card')\n v = values(card)\n files, xyz_inputs, hashes = structures(root, card)\n hashes[spec['asset']] = kit.sha256(raw)\n q, err, concl = card['quantity'], card['error'], card['conclusions']\n right, wrong = compute(q['kind'], q['args'], v, files), compute(err['kind'], err['args'], v, files)\n dec = q['decimals']\n shown_right, shown_wrong = kit.display(right, dec), kit.display(wrong, dec)\n if abs(right - wrong) < float(q['min_separation']) or shown_right == shown_wrong:\n raise ValueError('Mistake value too close to the correct value')\n unit = UNITS[q['unit']]\n text = lambda shown, c: '%s %s%s. %s' % (q['label'], shown, unit, c['text'])\n paper, rejected = concl['paper'], concl['rejected']\n correct = ('correct', text(shown_right, paper), '数值按原文数据计算正确，结论即原文结论（%s）。' % paper['locator'], 3)\n others = [\n (rejected['rule'], text(shown_right, rejected), '数值正确，但结论是原文排除的解释：%s（%s）' % (rejected['reason'], rejected['locator']), 3),\n (err['rule'], text(shown_wrong, paper), '结论措辞取自原文，但数值来自错误做法：%s' % err['reason'], err.get('plausibility', 2)),\n (err['rule'] + '+' + rejected['rule'], text(shown_wrong, rejected), '数值来自错误做法（%s），结论也是原文排除的解释。' % err['reason'], 2)]\n order = kit.place(correct, others, spec.get('target_position'), seed, spec['id'], key=lambda x: x[1])\n options = [dict(label=l, value=x[1]) for l, x in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [x[0] == 'correct' for x in order])\n audit = [dict(label=l, value=x[1], rule=x[0], reason=x[2], is_correct=x[0] == 'correct', plausibility=x[3])\n for l, x in zip(kit.LABELS, order)]\n s = card['scale']\n return dict(\n question=question(card, bool(xyz_inputs)), scope=spec['scope'], inputs=[evidence_input(card)] + xyz_inputs, numeric=None,\n options=options, correct_label=key, option_audit=audit, excluded_candidates=[], rank=None,\n option_order='2×2: value (correct / registered mistake) × conclusion (paper / ruled out); correct at batch target',\n checks=dict(card=card['id'], value=right, shown=shown_right, mistake_value=wrong, mistake_rule=err['rule'],\n decimals=dec, unit=q['unit'], facts={f['id']: f['locator'] for f in card['facts']},\n paper_conclusion_locator=paper['locator'], notes=card.get('notes', []),\n limits='数值由代码计算并经独立检查器复算；结论措辞与证据转录须对照原文位置人工核对（L1）。四个选项是“数值 × 结论”两个二元判断的组合。'),\n scales=dict(input_nm=s['input_nm'], reasoning_nm=s['reasoning_nm'], reasoning_definition=s['definition']),\n input_hashes=hashes)\n\n\ndef eliminate(card):\n \"\"\"Explanations whose predictions all agree with the observations; with the contradicting facts of the others.\"\"\"\n observed, where = {}, {}\n for f in card['facts']:\n for k, val in f.get('observed', {}).items():\n if k in observed:\n raise ValueError('Observation stated twice: ' + k)\n observed[k], where[k] = val, f['id']\n survivors, conflicts = [], {}\n for h in card['hypotheses']:\n unknown = set(h['predicts']) - set(observed)\n if unknown:\n raise ValueError('Prediction not covered by any fact: ' + ', '.join(sorted(unknown)))\n bad = sorted({where[k] for k, val in h['predicts'].items() if observed[k] != val})\n conflicts[h['rule']] = bad\n if not bad:\n survivors.append(h)\n return survivors, conflicts\n\n\ndef build_elimination(spec, root, seed):\n card, raw = load(root, spec['asset'])\n if card['family'] != 'evidence_elimination' or len(card['hypotheses']) != 4:\n raise ValueError('Elimination cards need exactly four explanations')\n survivors, conflicts = eliminate(card)\n if len(survivors) != 1 or not survivors[0].get('paper_conclusion'):\n raise ValueError('Exactly one explanation, the paper conclusion, must survive the evidence')\n paper = survivors[0]\n correct = ('correct', paper['text'], '与全部事实一致，即原文结论（%s）。' % paper['locator'], 3)\n others = [(h['rule'], h['text'], '与 %s 矛盾：%s（%s）' % ('、'.join(conflicts[h['rule']]), h['reason'], h['locator']), 3)\n for h in card['hypotheses'] if h is not paper]\n order = kit.place(correct, others, spec.get('target_position'), seed, spec['id'], key=lambda x: x[1])\n options = [dict(label=l, value=x[1]) for l, x in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [x[0] == 'correct' for x in order])\n audit = [dict(label=l, value=x[1], rule=x[0], reason=x[2], is_correct=x[0] == 'correct') for l, x in zip(kit.LABELS, order)]\n s = card['scale']\n return dict(\n question=question(card, False), scope=spec['scope'], inputs=[evidence_input(card)], numeric=None,\n options=options, correct_label=key, option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(card=card['id'], contradicted_by=conflicts, facts={f['id']: f['locator'] for f in card['facts']},\n paper_conclusion_locator=paper['locator'], unique_survivor=True,\n limits='排除逻辑由代码执行；各解释的“预期”与事实转录须对照原文位置人工核对（L1），程序不能保证其科学正确。'),\n scales=dict(input_nm=s['input_nm'], reasoning_nm=s['reasoning_nm'], reasoning_definition=s['definition']),\n input_hashes={spec['asset']: kit.sha256(raw)})\n", "task_families/extent_choice.py": "\"\"\"Version 0.2 four-choice construction for the two existing size templates.\n\nSame numeric answers as template_engine (reused, not re-derived). Distractors now\ncome from error mechanisms on both sides of the correct value (e.g. heavy-atom only\nand axis span below Dmax; bounding-box diagonal and 2x max radius above), and the\ncorrect value's numeric rank is balanced by seed so that \"always pick the largest\n(or smallest)\" no longer answers the batch. Legacy choice_engine v0.1 runs are kept.\n\"\"\"\nimport itertools\nimport math\nfrom pathlib import Path\nfrom . import kit\nimport template_engine as numeric\n\nVERSION = '0.3.1'\nMASS = {'H': 1.008, 'C': 12.011, 'N': 14.007, 'O': 15.999, 'S': 32.06, 'Cl': 35.45, 'Zn': 65.38,\n 'P': 30.974, 'F': 18.998, 'Si': 28.085, 'Na': 22.990, 'Mg': 24.305}\n\n\ndef _rg(points, weights=None):\n w = weights or [1.0] * len(points)\n total = math.fsum(w)\n c = [math.fsum(wi * p[k] for wi, p in zip(w, points)) / total for k in range(3)]\n return math.sqrt(math.fsum(wi * math.dist(p, c) ** 2 for wi, p in zip(w, points)) / total)\n\n\nVDW = {'H': 1.20, 'C': 1.70, 'N': 1.55, 'O': 1.52, 'S': 1.80, 'Cl': 1.75, 'Zn': 1.39, 'P': 1.80, 'F': 1.47,\n 'Si': 2.10, 'Na': 2.27, 'Mg': 1.73} # Bondi radii, Zn/Si/Na/Mg from the same compilation\n\n\ndef _extent_with_vdw(elements, points):\n best = max(((math.dist(points[i], points[j]), i, j) for i, j in itertools.combinations(range(len(points)), 2)))\n return best[0] + VDW[elements[best[1]]] + VDW[elements[best[2]]]\n\n\ndef candidates(elements, points, template):\n heavy = [p for e, p in zip(elements, points) if e != 'H']\n center = [math.fsum(p[k] for p in points) / len(points) for k in range(3)]\n radii = [math.dist(p, center) for p in points]\n pairs = [math.dist(a, b) for a, b in itertools.combinations(points, 2)]\n spans = [max(p[k] for p in points) - min(p[k] for p in points) for k in range(3)]\n rg = _rg(points)\n common = [dict(rule='mean_pair_distance', value=math.fsum(pairs) / len(pairs), plausibility=1,\n reason='把全部点对距离的算术平均当作目标量。'),\n dict(rule='rms_pair_distance', value=math.sqrt(math.fsum(d * d for d in pairs) / len(pairs)), plausibility=1,\n reason='用点对距离的均方根替代题目定义。')]\n if template == 'global_extent':\n return common + [\n # v0.3.0: plausibility 2 (was 1) -- confusing two size measures is common, and without a third plausible\n # smaller-value mistake the answer could never be D (enumeration probe runs/enum-v20).\n dict(rule='radius_as_extent', value=rg, plausibility=2, reason='把等权回转半径误当最大点对间距（混淆两种尺寸量）。'),\n dict(rule='centroid_diameter', value=2 * max(radii), plausibility=2,\n reason='用两倍最大中心距代替最大点对间距（前者 ≥ 后者，一般不相等）。'),\n dict(rule='first_last_rows', value=math.dist(points[0], points[-1]), plausibility=1,\n reason='只算 XYZ 首末两行；行序不表示链端。'),\n dict(rule='heavy_atoms_only', value=numeric.calculate(heavy, 'global_extent') if len(heavy) > 1 else None,\n plausibility=3, reason='忽略氢原子，只在重原子中找最大间距；题目要求全部点。'),\n dict(rule='bounding_box_diagonal', value=math.sqrt(math.fsum(s * s for s in spans)), plausibility=3,\n reason='用坐标轴对齐包围盒对角线代替实际最大点对间距（前者 ≥ 后者）。'),\n dict(rule='largest_axis_span', value=max(spans), plausibility=2,\n reason='只取单一坐标轴上的最大跨度，忽略斜向点对。'),\n dict(rule='two_largest_radii', value=sum(sorted(radii)[-2:]), plausibility=2,\n reason='把两个最大中心距相加，默认最远两点位于质心两侧（该和 ≥ 实际最大间距）。'),\n dict(rule='with_vdw_radii', value=_extent_with_vdw(elements, points), plausibility=2,\n reason='给最远点对两端再加范德华半径，报告“分子外形尺寸”而非点集最大间距。'),\n ]\n if template == 'equal_weight_rg':\n n = len(points)\n # v0.3.0: the pair form Rg^2 = sum(d^2) / (2 N^2) without the factor 1/2 gives about sqrt(2) Rg; with it and\n # maximum_radius at plausibility 2 the answer can also be A or B (probe runs/enum-v20).\n common = [c if c['rule'] != 'rms_pair_distance' else\n dict(c, plausibility=2, reason='用点对公式但漏了因子 1/2（Rg² = Σd²/2N²），约得 √2·Rg。') for c in common]\n return common + [\n dict(rule='mean_radius', value=math.fsum(radii) / n, plausibility=2, reason='用中心距算术平均替代均方根。'),\n dict(rule='maximum_radius', value=max(radii), plausibility=2, reason='用最大中心距（“半径”）替代回转半径。'),\n dict(rule='diameter_for_radius', value=2 * rg, plausibility=1, reason='把回转半径乘二，输出直径式量。'),\n dict(rule='mass_weighted', value=_rg(points, [MASS[e] for e in elements]), plausibility=3,\n reason='使用原子质量加权；题目明确要求所有点等权。'),\n dict(rule='heavy_atoms_only', value=_rg(heavy) if len(heavy) > 1 else None, plausibility=3,\n reason='只统计重原子，忽略氢。'),\n dict(rule='n_minus_one', value=math.sqrt(math.fsum(r * r for r in radii) / (n - 1)), plausibility=2,\n reason='用 N−1 作分母（样本方差习惯），不是题目定义。'),\n ]\n raise ValueError('Unsupported template')\n\n\ndef build(spec, root, seed):\n path = root / 'docs' / spec['asset']\n raw = path.read_bytes()\n text = raw.decode('utf-8-sig')\n elements, points = kit.parse_xyz(text)\n template = spec['template']\n exact = numeric.verify_decimal(text, template)\n computed = numeric.calculate(points, template)\n if not math.isclose(computed, float(exact), abs_tol=1e-9, rel_tol=1e-12):\n raise ValueError('Numeric crosscheck failed')\n decimals, tol, sep = 4, '0.00005', '0.0500'\n chosen, rejected, goal, rank = kit.choose_numeric(exact, candidates(elements, points, template), decimals=decimals,\n tolerance=tol, min_separation=sep, seed=seed,\n context=spec['id'], lower=0, target=spec.get('target_position'))\n options, audit = kit.label_numeric(exact, chosen, decimals=decimals, unit='angstrom', seed=seed, context=spec['id'],\n correct_reason='template_engine 定义计算，并以十进制实现复核。')\n key = kit.validate_numeric(options, exact, decimals=decimals, tolerance=tol, min_separation=sep, unit='angstrom')\n registry = {t['id']: t for t in __import__('json').loads((root / 'templates/registry.json').read_text(encoding='utf-8'))['templates']}\n question = registry[template]['question'].replace(\n 'Return only one value rounded to four decimal places and unit angstrom.', '').strip()\n if spec.get('context'): # names the object (advisor: chemical entities, not bare point sets); optional\n question = spec['context'].strip() + ' ' + question\n return dict(\n question=question + ' Choose the correct value (angstrom, four decimals).',\n scope=spec['scope'],\n inputs=[dict(name=path.name, format='xyz', unit='angstrom', text=text)],\n numeric=dict(value=kit.display(exact, decimals), unit='angstrom', decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected,\n rank=dict(target=goal, achieved=rank),\n checks=dict(float_value=computed, decimal_crosscheck=str(exact), legacy_reference=spec.get('legacy_numeric_reference'),\n legacy_agreement=abs(float(kit.display(exact, 4)) - spec['legacy_numeric_reference']) <= 0.0001\n if spec.get('legacy_numeric_reference') is not None else None),\n scales=dict(input_nm=kit.dmax(points) / 10,\n reasoning_nm=(computed if template == 'global_extent' else kit.dmax(points)) / 10,\n reasoning_definition='全局点集：最大点对间距'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n", "task_families/extinction.py": "\"\"\"Inference family: which reflection is extinct for this real cell (kinematic model).\n\nPhysical model stated in the question: F(hkl) = sum_j Z_j exp[2 pi i (h x_j + k y_j + l z_j)],\natomic numbers as angle-independent weights. The checker evaluates all four options\nfrom the same coordinate table the student receives; exactly one must vanish and the\nother three must be clearly nonzero. Centering rules are necessary conditions only;\nthe answer comes from the actual coordinates, not from a rule lookup.\nNon-cubic cells (source_kind 'cif_general', task_families/cell.py) use every (h k l) with 0 <= h, k, l <= 4;\nthere the centering rules are replaced by the axis-confusion misconception (an index-permuted twin is extinct).\n\"\"\"\nimport cmath\nimport itertools\nimport math\nimport sys\nfrom fractions import Fraction\nfrom . import kit\n\nVERSION = '0.2.0'\nZERO = 1e-6 # |F| / F(000) at or below: extinct\nCLEAR = 0.05 # |F| / F(000) at or above: clearly nonzero; between: ambiguous, never used\n\n\ndef cell_from_cif(root, asset):\n sys.path.insert(0, str(root / 'tools'))\n import recompute_materials_batch as legacy # limited cubic reader, reused unchanged\n crystal = legacy.read_cubic(root / 'docs' / asset)\n rows = [(r['element'], [Fraction(x) for x in r['fractional_exact']]) for r in crystal['rows']]\n return crystal['a_A'], [(e, [float(x) for x in f]) for e, f in rows]\n\n\ndef cell_from_xyz(root, asset, a):\n elements, points = kit.parse_xyz((root / 'docs' / asset).read_text(encoding='utf-8-sig'))\n frac = [[x / a for x in p] for p in points]\n if any(not -1e-9 <= x < 1 + 1e-9 for p in frac for x in p):\n raise ValueError('Coordinates are not inside one conventional cell')\n return a, list(zip(elements, frac))\n\n\ndef table(a, rows, name):\n lines = ['%s; cubic a = %.5f angstrom; %d atoms; element x y z (fractional)' % (name, a, len(rows))]\n lines += ['%s %.8f %.8f %.8f' % (e, *f) for e, f in rows]\n return '\\n'.join(lines) + '\\n'\n\n\ndef parse_table(text):\n lines = text.splitlines()\n rows = [line.split() for line in lines[1:] if line.strip()]\n return [(r[0], [float(x) for x in r[1:]]) for r in rows]\n\n\ndef factor(rows, hkl, weights):\n return sum(weights[e] * cmath.exp(2j * math.pi * sum(h * x for h, x in zip(hkl, f))) for e, f in rows)\n\n\ndef rule_absent(rule, hkl):\n h, k, l = hkl\n if rule == 'I':\n return (h + k + l) % 2 == 1\n if rule == 'F':\n return len({h % 2, k % 2, l % 2}) > 1\n if rule == 'F+d':\n return rule_absent('F', hkl) or (h % 2 == k % 2 == l % 2 == 0 and (h + k + l) % 4 == 2)\n return False\n\n\nRULES = {'P': '简单立方（无中心化消光）', 'I': '体心 I：h+k+l 为奇数消光',\n 'F': '面心 F：奇偶混合消光', 'F+d': '面心 F 加金刚石滑移：另有全偶且 h+k+l=4n+2 消光'}\n\n\ndef build(spec, root, seed):\n from .cell import GeneralCell, general_table, is_cubic, read_cif\n raw = (root / 'docs' / spec['asset']).read_bytes()\n general = spec['source_kind'] == 'cif_general'\n if general:\n params, rows = read_cif(root / 'docs' / spec['asset'])\n if is_cubic(params): # cubic cell from the general reader: cubic path and centring rules\n general, a = False, params['a']\n else:\n cell = GeneralCell(**params)\n a = cell.longest\n elif spec['source_kind'] == 'cif':\n a, rows = cell_from_cif(root, spec['asset'])\n else:\n a, rows = cell_from_xyz(root, spec['asset'], spec['a'])\n weights = spec['weights']\n if set(e for e, _ in rows) != set(weights):\n raise ValueError('Weights must cover exactly the elements present')\n text = general_table(cell, rows, spec['name']) if general else table(a, rows, spec['name'])\n rows = parse_table(text) # evaluate exactly what the student receives\n f000 = sum(weights[e] for e, _ in rows)\n equal = {e: 1 for e in weights}\n pool = []\n for hkl in itertools.product(range(5), repeat=3):\n if hkl == (0, 0, 0) or (not general and not (hkl[0] >= hkl[1] >= hkl[2])) or sum(x * x for x in hkl) > 20:\n continue\n amp = abs(factor(rows, hkl, weights)) / f000\n amp_equal = abs(factor(rows, hkl, equal)) / len(rows)\n pool.append(dict(hkl=hkl, rel=amp, rel_equal=amp_equal))\n zeros = [p for p in pool if p['rel'] <= ZERO]\n clear = [p for p in pool if p['rel'] >= CLEAR]\n if not zeros or len(clear) < 3:\n raise ValueError('Need at least one extinct and three clearly nonzero reflections')\n low = [p for p in zeros if sum(x * x for x in p['hkl']) <= 12] or zeros\n # Prefer extinctions caused by the basis (not predicted by I or F centering alone),\n # so the answer depends on the coordinates rather than on recalling a lattice rule.\n basis = [p for p in low if not rule_absent('I', p['hkl']) and not rule_absent('F', p['hkl'])]\n correct = kit.ordered(basis or low, seed, spec['id'] + '/correct', key=lambda p: p['hkl'])[0]\n correct_origin = 'basis_or_glide' if basis else 'lattice_centering'\n zero_set = {p['hkl'] for p in zeros}\n for p in clear:\n mechanisms = []\n for rule in (() if general else ('I', 'F', 'F+d')):\n if rule_absent(rule, p['hkl']):\n mechanisms.append((3, 'wrong_rule:' + rule, '按“%s”会判为消光，但本结构实际坐标给出非零 |F|。' % RULES[rule]))\n if general:\n twins = sorted({t for t in itertools.permutations(p['hkl']) if t != p['hkl'] and t in zero_set})\n if twins:\n mechanisms.append((3, 'axis_confusion', '指数换轴后的 (%d %d %d) 是消光的；把那条消光条件套到了另一根晶轴上，但本反射 |F| 不为零。' % twins[0]))\n if p['rel_equal'] <= ZERO:\n mechanisms.append((3, 'identical_atom_assumption', '若把所有原子当作同种原子会相消；实际不同原子序数使其不为零。'))\n if p['rel'] < 0.25:\n mechanisms.append((2, 'weak_not_absent', '强度较弱（|F|/F000=%.3f），但不为零，弱不等于消光。' % p['rel']))\n if not mechanisms:\n mechanisms.append((1, 'allowed_generic', '普通允许反射，非零。'))\n p['plausibility'], p['rule'], p['reason'] = max(mechanisms)\n p['all_mechanisms'] = [m[1] for m in mechanisms]\n ranked = sorted(clear, key=lambda p: (-p['plausibility'], sum(x * x for x in p['hkl']),\n kit.digest(seed, spec['id'], p['hkl'])))\n if general:\n # Symmetry-equivalent reflections (same d and |F|) would let a student drop two options at once.\n for p in pool:\n p['d'] = cell.d(p['hkl'])\n twin = lambda p, q: abs(p['d'] - q['d']) < 1e-6 and abs(p['rel'] - q['rel']) < 1e-6\n ranked = [p for i, p in enumerate(ranked) if not any(twin(p, q) for q in ranked[:i])]\n chosen, used = [], set()\n for p in ranked: # prefer distinct mechanisms, then fill\n if p['rule'] not in used and len(chosen) < 3:\n chosen.append(p)\n used.add(p['rule'])\n for p in ranked:\n if len(chosen) < 3 and p not in chosen:\n chosen.append(p)\n permutation = kit.place(dict(correct, rule='correct', reason='由表中全部原子坐标求和，|F|/F000 ≤ 1e-6。'),\n chosen, spec.get('target_position'), seed, spec['id'], key=lambda p: p['hkl'])\n show = lambda hkl: '(%d %d %d)' % hkl\n options = [dict(label=l, value=show(p['hkl'])) for l, p in zip(kit.LABELS, permutation)]\n verdicts = [abs(factor(rows, p['hkl'], weights)) / f000 <= ZERO for p in permutation]\n key = kit.validate_verdicts(options, verdicts)\n if any(ZERO < abs(factor(rows, p['hkl'], weights)) / f000 < CLEAR for p in permutation):\n raise ValueError('Ambiguous weak reflection among options')\n audit = [dict(label=l, value=show(p['hkl']), rule=p['rule'], reason=p['reason'], is_correct=v,\n relative_amplitude=round(p['rel'], 8), mechanisms=p.get('all_mechanisms', []))\n for l, p, v in zip(kit.LABELS, permutation, verdicts)]\n shortcuts = {}\n for rule in RULES:\n predicted = [o['label'] for o, p in zip(options, permutation) if rule_absent(rule, p['hkl'])]\n shortcuts[rule] = dict(predicted_absent=predicted, uniquely_correct=predicted == [key])\n wlist = ', '.join('%s = %s' % kv for kv in sorted(weights.items()))\n where = cell.describe() if general else 'one conventional cubic cell'\n question = ('The table lists every atom of %s of %s as fractional coordinates. '\n 'Use the kinematic structure factor F(hkl) = Σ_j Z_j exp[2πi(h x_j + k y_j + l z_j)] with atomic numbers '\n 'as angle-independent weights (%s). Exactly one of the four reflections below has |F| = 0. Which one?') % (where, spec['name'], wlist)\n return dict(\n question=question,\n scope=spec['scope'],\n inputs=[dict(name=spec['id'] + '-cell.txt', format='fractional-cell-table', unit='fractional; a in angstrom', text=text)],\n numeric=None,\n options=options, correct_label=key, option_audit=audit,\n excluded_candidates=[dict(hkl=show(p['hkl']), relative_amplitude=round(p['rel'], 6))\n for p in pool if ZERO < p['rel'] < CLEAR],\n rank=None,\n checks=dict(f000=f000, extinction_origin=correct_origin, zero_threshold=ZERO, clear_threshold=CLEAR, atoms=len(rows),\n **(dict(cell=cell.params) if general else dict(a_A=a)),\n extinct_pool=[show(p['hkl']) for p in zeros], rule_shortcuts=shortcuts,\n limits='零角度原子序数权重的运动学模型；不含原子散射因子角度依赖、热振动或多重散射。'),\n scales=dict(input_nm=a / 10, reasoning_nm=a / 10,\n reasoning_definition='最长晶胞边长：相位求和跨越整个晶胞' if general else '晶胞边长 a：相位求和跨越整个晶胞'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n", "task_families/force_path.py": "\"\"\"Inference family: first-order energy change along a specified deformation path.\n\nPhysical relation supplied in the question: F_i = -dE/dr_i. Along the straight path\nr(lambda) = r_A + lambda (r_B - r_A), dE/dlambda at B = -sum_i F_i(B) . (r_B - r_A).\nGeometry is necessary: removing either structure removes the displacement.\nThis is a local directional derivative, never E(B) - E(A) or a stability claim.\n\"\"\"\nimport json\nimport math\nfrom decimal import Decimal, localcontext\nfrom . import kit\n\nVERSION = '0.1.0'\n\n\ndef force_table(elements, forces):\n rows = ['%d %s %.6f %.6f %.6f' % (i + 1, e, *f) for i, (e, f) in enumerate(zip(elements, forces))]\n return 'row element Fx Fy Fz (eV/angstrom), total PBE0+MBD force at B\\n' + '\\n'.join(rows) + '\\n'\n\n\ndef parse_forces(text, n):\n rows = [line.split() for line in text.splitlines()[1:] if line.strip()]\n if len(rows) != n or any(len(r) != 5 or int(r[0]) != i + 1 for i, r in enumerate(rows)):\n raise ValueError('Force table rows do not match atoms')\n return [r[1] for r in rows], [tuple(Decimal(x) for x in r[2:]) for r in rows]\n\n\ndef build(spec, root, seed):\n path = root / 'docs' / spec['asset']\n raw = path.read_bytes()\n data = json.loads(raw)\n if data['coordinate_unit'] != 'angstrom' or data['force_unit'] != 'eV/angstrom':\n raise ValueError('Unsupported units')\n a_text = kit.xyz_text(data['elements'], data['reference_xyz'], 'A: %s (DFTB3+MBD optimized reference), angstrom' % data['reference_id'])\n b_text = kit.xyz_text(data['elements'], data['displaced_xyz'], 'B: %s (paired displaced structure), angstrom' % data['displaced_id'])\n f_text = force_table(data['elements'], data['forces_at_displaced'])\n ea, pa = kit.parse_xyz(a_text)\n eb, pb = kit.parse_xyz(b_text)\n ef, fd = parse_forces(f_text, len(pa))\n if not ea == eb == ef:\n raise ValueError('Atom order differs between A, B and forces')\n with localcontext() as ctx:\n ctx.prec = 40\n da = [[Decimal(x) for x in line.split()[1:]] for line in a_text.splitlines()[2:]]\n db = [[Decimal(x) for x in line.split()[1:]] for line in b_text.splitlines()[2:]]\n delta = [[y - x for x, y in zip(r, s)] for r, s in zip(da, db)]\n if not any(x for r in delta for x in r):\n raise ValueError('Zero displacement')\n s_exact = sum(f * d for fs, ds in zip(fd, delta) for f, d in zip(fs, ds))\n heavy = sum(f * d for e, fs, ds in zip(ea, fd, delta) if e != 'H' for f, d in zip(fs, ds))\n per_atom = [sum(f * d for f, d in zip(fs, ds)) for fs, ds in zip(fd, delta)]\n fl = [[float(x) for x in r] for r in fd]\n dl = [[float(x) for x in r] for r in delta]\n s_float = math.fsum(f * d for fs, ds in zip(fl, dl) for f, d in zip(fs, ds))\n if abs(s_float - float(s_exact)) > 1e-9:\n raise ValueError('Float and decimal projections disagree')\n # A_to_B: path from A, derivative at lambda = 1 (at B). B_to_A: path from B toward A,\n # derivative at lambda = 0 (also at B); reversing the direction flips the sign.\n direction = spec.get('direction', 'A_to_B')\n if direction not in ('A_to_B', 'B_to_A'):\n raise ValueError('Unsupported path direction')\n sign = 1 if direction == 'A_to_B' else -1\n derivative = -s_exact * sign\n candidates = [\n dict(rule='sign_convention', value=-derivative, plausibility=3,\n reason='把力当作能量梯度（漏掉 F = −∂E/∂r 的负号），或忽略题目给定的路径方向。'),\n dict(rule='heavy_atoms_only', value=-heavy * sign, plausibility=2,\n reason='只累加重原子，忽略氢原子的受力与位移。'),\n dict(rule='trapezoid_energy_estimate', value=-s_exact * sign / 2, plausibility=2,\n reason='按 A 处受力为零的梯形估计给出能量差，而题目问的是 B 处的导数。'),\n dict(rule='abs_projection_sum', value=sum(abs(x) for x in per_atom), plausibility=2,\n reason='逐原子取投影绝对值后相加，丢失相互抵消。'),\n dict(rule='magnitude_product', value=math.fsum(kit.norm(f) * kit.norm(d) for f, d in zip(fl, dl)), plausibility=2,\n reason='只乘力与位移的模长，忽略夹角。'),\n ]\n decimals, tol, sep = 4, '0.00005', '0.0500'\n chosen, rejected, goal, rank = kit.choose_numeric(derivative, candidates, decimals=decimals, tolerance=tol,\n min_separation=sep, seed=seed, context=spec['id'], target=spec.get('target_position'))\n options, audit = kit.label_numeric(derivative, chosen, decimals=decimals, unit='eV', seed=seed, context=spec['id'],\n correct_reason='B 处沿给定路径方向的导数 = −Σ F_i(B)·(路径方向位移)；十进制与浮点实现一致。')\n key = kit.validate_numeric(options, derivative, decimals=decimals, tolerance=tol, min_separation=sep, unit='eV')\n path = ('r_i(λ) = r_i(A) + λ[r_i(B) − r_i(A)], what is dE/dλ at λ = 1 (that is, at B)' if sign > 0 else\n 'r_i(λ) = r_i(B) + λ[r_i(A) − r_i(B)], which starts at B and moves toward A, what is dE/dλ at λ = 0 (that is, at B)')\n question = ('Structures A and B of the same molecule share atom order and one Cartesian frame (angstrom). '\n 'The table gives the total PBE0+MBD force on every atom at B (eV/angstrom), with F_i = −∂E/∂r_i. '\n 'Along the straight path %s, in eV? Do not realign, mass-weight or normalize the displacement.') % path\n return dict(\n question=question,\n scope=spec['scope'],\n inputs=[dict(name='A.xyz', format='xyz', unit='angstrom', text=a_text),\n dict(name='B.xyz', format='xyz', unit='angstrom', text=b_text),\n dict(name='forces_B.txt', format='force-table', unit='eV/angstrom', text=f_text)],\n numeric=dict(value=kit.display(derivative, decimals), unit='eV', decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected,\n rank=dict(target=goal, achieved=rank),\n checks=dict(decimal_projection_S_eV=str(s_exact), float_projection_S_eV=s_float,\n derivative_eV=str(derivative), direction=direction, atom_order_consistent=True,\n source_ids=[data['reference_id'], data['displaced_id']], force_key=data['force_key'],\n limits='局部方向导数，不是 E(B)−E(A)，也不证明 A 是 PBE0+MBD 极小点。'),\n scales=dict(input_nm=kit.dmax(pb) / 10, reasoning_nm=kit.dmax(pb) / 10,\n reasoning_definition='全部原子参与：B 的最大原子间距'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n", "task_families/hbond.py": "\"\"\"Hydrogen-bond geometry (chemistry C2c, intramolecular interactions; 0.1-1 nm).\n\nhbond_geometry (perception): one named donor-H...acceptor contact in a supplied conformer; ask the donor-acceptor\n distance, the H...acceptor distance, or the D-H...A angle at H. Distractors are the usual mix-ups (H...A for D...A,\n the covalent D-H bond, a straight-line D-H-A path, the angle taken at the donor or at the acceptor).\nhbond_criteria (inference): four candidate contacts (each named by its atoms and conformer); stated geometric criteria\n (H...A <= d_max and D-H...A >= angle_min, vertex at H); exactly one contact meets both. Wrong options record why\n each fails, including the classic trap: donor and acceptor close together while the H points away.\nAtoms are named chemically (task_families/chem_names.py); the D-H bond and the absence of an H-A bond are checked with\nthe covalent-radius rule. Coordinates are copied unchanged from the source assets.\n\"\"\"\nimport math\nfrom . import kit, chem_names\n\nVERSION = '0.1.0'\nQUANTITY = {'da': 'donor–acceptor distance {D}···{A}', 'ha': 'hydrogen–acceptor distance {H}···{A}',\n 'angle': '{D}–{H}···{A} angle at the hydrogen {H}'}\nMARGIN_A, MARGIN_DEG = 0.10, 5.0 # every candidate must clear or miss each criterion by at least this much\n\n\ndef load(root, asset, charge=0):\n path = root / 'docs' / asset\n raw = path.read_bytes()\n text = raw.decode('utf-8-sig')\n elements, points = kit.parse_xyz(text)\n return path, raw, text, elements, points, kit.bond_graph(elements, points), chem_names.Molecule(elements, points, charge)\n\n\ndef contact(elements, points, edges, d, h, a):\n \"\"\"Validated geometry of D-H...A (0-based rows).\"\"\"\n if elements[h] != 'H' or elements[d] not in ('N', 'O') or elements[a] not in ('N', 'O', 'F') or a == d:\n raise ValueError('Contact must be N/O-H...N/O/F')\n if (min(d, h), max(d, h)) not in edges:\n raise ValueError('Donor and hydrogen are not covalently bonded')\n if (min(a, h), max(a, h)) in edges:\n raise ValueError('Hydrogen is covalently bonded to the acceptor')\n return dict(da=math.dist(points[d], points[a]), ha=math.dist(points[h], points[a]),\n angle=kit.angle_acos(points[d], points[h], points[a]), dh=math.dist(points[d], points[h]))\n\n\ndef label(elements, i):\n return '%s%d' % (elements[i], i + 1)\n\n\ndef build_geometry(spec, root, seed):\n path, raw, text, elements, points, edges, names = load(root, spec['asset'], spec.get('charge', 0))\n d, h, a = (x - 1 for x in spec['contact'])\n g = contact(elements, points, edges, d, h, a)\n q = spec['quantity']\n D, H, A = label(elements, d), label(elements, h), label(elements, a)\n others = [j for j in range(len(elements)) if elements[j] in ('N', 'O') and j not in (d, a)]\n if q == 'da':\n value, decimals, tol, sep, unit = g['da'], 3, '0.0005', '0.030', 'angstrom'\n cands = [dict(rule='h_acceptor_instead', value=g['ha'], plausibility=3, reason='量成 H···A 距离，而不是给体与受体两个重原子之间的距离。'),\n dict(rule='path_through_h', value=g['dh'] + g['ha'], plausibility=2, reason='沿 D–H 与 H···A 两段折线相加，当成给体–受体距离。'),\n dict(rule='covalent_d_h', value=g['dh'], plausibility=1, reason='量成给体与氢之间的共价键长。')]\n cands += [dict(rule='other_acceptor:%s' % label(elements, j), value=math.dist(points[d], points[j]), plausibility=2,\n reason='量到了另一个杂原子 %s（不是题目指定的受体）。' % label(elements, j)) for j in others]\n elif q == 'ha':\n value, decimals, tol, sep, unit = g['ha'], 3, '0.0005', '0.030', 'angstrom'\n cands = [dict(rule='donor_acceptor_instead', value=g['da'], plausibility=3, reason='量成给体与受体重原子之间的距离，而不是 H···A。'),\n dict(rule='linear_assumption', value=g['da'] - g['dh'], plausibility=2, reason='假设氢键是直线：用 D···A 减去 D–H 键长。'),\n dict(rule='covalent_d_h', value=g['dh'], plausibility=1, reason='量成给体与氢之间的共价键长。')]\n cands += [dict(rule='other_acceptor:%s' % label(elements, j), value=math.dist(points[h], points[j]), plausibility=2,\n reason='量到了另一个杂原子 %s（不是题目指定的受体）。' % label(elements, j)) for j in others]\n elif q == 'angle':\n value, decimals, tol, sep, unit = g['angle'], 1, '0.05', '3.0', 'degree'\n cands = [dict(rule='angle_at_donor', value=kit.angle_acos(points[h], points[d], points[a]), plausibility=3,\n reason='把顶点放在给体 %s 上（H–D···A 角），而不是氢上。' % D),\n dict(rule='angle_at_acceptor', value=kit.angle_acos(points[d], points[a], points[h]), plausibility=2,\n reason='把顶点放在受体 %s 上。' % A),\n dict(rule='supplement', value=180 - g['angle'], plausibility=2, reason='取了补角（180° − θ），把偏离直线的角度当成氢键角。')]\n for x in kit.neighbors(edges, a):\n cands.append(dict(rule='acceptor_side:%s' % label(elements, x), value=kit.angle_acos(points[h], points[a], points[x]),\n plausibility=2, reason='量成受体一侧的 H···%s–%s 角。' % (A, label(elements, x))))\n else:\n raise ValueError('Unknown quantity')\n lower, upper = (0, 180) if q == 'angle' else (0, None)\n chosen, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=decimals, tolerance=tol, min_separation=sep, seed=seed,\n context=spec['id'], lower=lower, upper=upper, target=spec.get('target_position'))\n kit.require_rank(spec, goal, rank)\n options, audit = kit.label_numeric(value, chosen, decimals=decimals, unit=unit, seed=seed, context=spec['id'],\n correct_reason='按指定原子直接计算；成键关系由共价半径规则确认。')\n key = kit.validate_numeric(options, value, decimals=decimals, tolerance=tol, min_separation=sep, unit=unit)\n what = QUANTITY[q].format(D=D, H=H, A=A)\n question = ('%s In this conformer, %s, is covalently bonded to %s, and %s, is the candidate hydrogen-bond acceptor (rows %d, %d and %d, '\n 'counted from 1 after the two XYZ header lines). What is the %s?' % (\n spec['context'], names.atom(d), H, names.atom(a), d + 1, h + 1, a + 1, what))\n return dict(\n question=question, scope=spec['scope'], inputs=[dict(name=path.name, format='xyz', unit='angstrom', text=text)],\n numeric=dict(value=kit.display(value, decimals), unit=unit, decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=dict(contact='%s–%s···%s' % (D, H, A), d_a=g['da'], h_a=g['ha'], angle_deg=g['angle'], d_h=g['dh'],\n donor_h_bonded=True, h_acceptor_bonded=False,\n limits='单一计算构象；只测几何量，不据此单独判定氢键强弱或能量。'),\n scales=dict(input_nm=kit.dmax(points) / 10, reasoning_nm=max(g['da'], g['ha']) / 10, reasoning_definition='给体–受体或氢–受体距离'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n\n\ndef build_criteria(spec, root, seed):\n dmax, amin = float(spec['ha_max']), float(spec['angle_min'])\n conformers, inputs, hashes = {}, [], {}\n for c in spec['conformers']:\n path, raw, text, elements, points, edges, names = load(root, c['asset'], spec.get('charge', 0))\n conformers[c['label']] = (elements, points, edges, names)\n inputs.append(dict(name='conformer_%s.xyz' % c['label'], format='xyz', unit='angstrom', text=text))\n hashes[c['asset']] = kit.sha256(raw)\n rows = []\n for k in spec['candidates']:\n elements, points, edges, names = conformers[k['conformer']]\n d, h, a = (x - 1 for x in k['contact'])\n g = contact(elements, points, edges, d, h, a)\n ok_d, ok_a = g['ha'] <= dmax, g['angle'] >= amin\n if abs(g['ha'] - dmax) < MARGIN_A or abs(g['angle'] - amin) < MARGIN_DEG:\n raise ValueError('A candidate sits too close to a criterion threshold')\n text = '%s–%s···%s in conformer %s' % (label(elements, d), label(elements, h), label(elements, a), k['conformer'])\n rows.append(dict(text=text, ok=ok_d and ok_a, ok_d=ok_d, ok_a=ok_a, **g,\n roles='%s → %s' % (names.names[d], names.names[a])))\n winners = [r for r in rows if r['ok']]\n if len(winners) != 1:\n raise ValueError('Exactly one candidate must meet both criteria')\n others = []\n for r in rows:\n if r['ok']:\n continue\n if r['ok_d'] and not r['ok_a']:\n others.append(('distance_only', r['text'], 'H···A %.2f Å 满足距离，但角度 %.1f° 小于 %.0f°。' % (r['ha'], r['angle'], amin), 3))\n elif r['ok_a'] and not r['ok_d']:\n others.append(('angle_only', r['text'], '角度 %.1f° 满足，但 H···A %.2f Å 大于 %.1f Å。' % (r['angle'], r['ha'], dmax), 3))\n elif r['da'] <= 3.0:\n others.append(('donor_acceptor_close', r['text'], '给体与受体只相距 %.2f Å，但 H···A %.2f Å、角度 %.1f°：氢没有指向受体（只看重原子距离会误选）。'\n % (r['da'], r['ha'], r['angle']), 3))\n else:\n others.append(('neither', r['text'], 'H···A %.2f Å、角度 %.1f°，两项都不满足。' % (r['ha'], r['angle']), 1))\n w = winners[0]\n order = kit.place(('correct', w['text'], 'H···A %.2f Å ≤ %.1f Å，角度 %.1f° ≥ %.0f°，两项都满足。' % (w['ha'], dmax, w['angle'], amin), 3),\n others, spec.get('target_position'), seed, spec['id'], key=lambda x: x[1])\n options = [dict(label=l, value=x[1]) for l, x in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [x[0] == 'correct' for x in order])\n audit = [dict(label=l, value=x[1], rule=x[0], reason=x[2], is_correct=x[0] == 'correct') for l, x in zip(kit.LABELS, order)]\n files = ', '.join('conformer %s = conformer_%s.xyz' % (c['label'], c['label']) for c in spec['conformers'])\n question = ('%s Attached: %s (atoms are numbered by XYZ row, counted from 1 after the two header lines; numbering differs between '\n 'conformers). Use these geometric criteria for an intramolecular hydrogen bond D–H···A: H···A distance ≤ %.1f Å and '\n 'D–H···A angle ≥ %.0f° (vertex at H). These are task criteria, not a universal definition. Which of the four candidate '\n 'contacts meets both criteria?' % (spec['context'], files, dmax, amin))\n span = max(max(r['da'], r['ha']) for r in rows) / 10\n return dict(\n question=question, scope=spec['scope'], inputs=inputs, numeric=None, options=options, correct_label=key, option_audit=audit,\n excluded_candidates=[], rank=None,\n checks=dict(candidates=[{k: r[k] for k in ('text', 'ha', 'angle', 'da', 'ok', 'roles')} for r in rows], ha_max=dmax, angle_min=amin,\n margins=dict(distance_A=MARGIN_A, angle_deg=MARGIN_DEG),\n limits='几何判据是题设的操作定义；不据此判断氢键能量或光谱位移。'),\n scales=dict(input_nm=span, reasoning_nm=span, reasoning_definition='候选接触中最大的给体–受体或氢–受体距离'),\n input_hashes=hashes)\n", "task_families/hostguest.py": "\"\"\"Host-guest binding with measured evidence (chemistry, 1-10 nm): SAMPL9 WP6.\n\nThe model receives the WP6 host and four candidate guests as 3D structures; the answer comes from the\nmeasured ITC binding free energies (SAMPL9 experimental table, transcribed in WP6-binding.json), not from\na calculation. This is the evidence route of roadmap A2 (inference) and A3 (design with experimental\nevidence): every candidate has a measured value, the winner must lead clearly (policy margin), and each\ndistractor carries its measured value as the reason.\n\"\"\"\nimport json\nfrom . import kit\n\nVERSION = '0.1.0'\nEVIDENCE = 'assets/families/hostguest/WP6-binding.json'\nMARGIN = 0.8 # kcal/mol between the best and the second candidate (about 20x the ITC uncertainties here)\nTHRESHOLD_GAP = 0.3 # kcal/mol: no candidate may sit this close to a design threshold\n\nCONTEXT = ('The files give the SAMPL9 WP6 host (a carboxylated pillar[6]arene; host file shown with 12 carboxylates) and four candidate '\n 'guests as 3D structures (XYZ, angstrom). Binding to WP6 was measured by isothermal titration calorimetry in 1× PBS at '\n 'pH 7.40 and 298.15 K; all complexes are 1:1.')\n\n\ndef load(root):\n raw = (root / 'docs' / EVIDENCE).read_bytes()\n return json.loads(raw.decode('utf-8')), kit.sha256(raw)\n\n\ndef inputs_for(root, evidence, guests):\n inputs, hashes = [], {}\n host = (root / 'docs' / evidence['host']).read_bytes()\n inputs.append(dict(name=evidence['host'].rsplit('/', 1)[1], format='xyz', unit='angstrom', text=host.decode('utf-8')))\n hashes[evidence['host']] = kit.sha256(host)\n for g in guests:\n path = evidence['guests'][g]['asset']\n raw = (root / 'docs' / path).read_bytes()\n inputs.append(dict(name=path.rsplit('/', 1)[1], format='xyz', unit='angstrom', text=raw.decode('utf-8')))\n hashes[path] = kit.sha256(raw)\n return inputs, hashes, kit.dmax(kit.parse_xyz(host.decode('utf-8'))[1]) / 10\n\n\ndef label(evidence, g):\n return '%s: %s (WP6-%s.xyz)' % (g, evidence['guests'][g]['name'], g)\n\n\ndef finish(spec, root, seed, question, correct, others, reason, evidence, digest, checks):\n order = kit.place(('correct', label(evidence, correct), reason, 3), others, spec.get('target_position'), seed, spec['id'], key=lambda p: p[0])\n options = [dict(label=l, value=p[1]) for l, p in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [p[0] == 'correct' for p in order])\n audit = [dict(label=l, value=p[1], rule=p[0], reason=p[2], is_correct=p[0] == 'correct') for l, p in zip(kit.LABELS, order)]\n guests = spec['guests']\n inputs, hashes, host_nm = inputs_for(root, evidence, guests)\n hashes[EVIDENCE] = digest\n return dict(question=question, scope=spec['scope'], inputs=inputs, numeric=None, options=options, correct_label=key,\n option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(checks, evidence_source=evidence['source'], conditions=evidence['conditions'],\n limits='答案来自实测 ΔG（证据在审核侧，不给考生）；几何结构只是候选的呈现，不能单凭几何算出答案。'),\n scales=dict(input_nm=host_nm, reasoning_nm=host_nm, reasoning_definition='主体 WP6 的最大原子间距（主客体复合物尺度）'),\n input_hashes=hashes)\n\n\ndef build_evidence(spec, root, seed):\n evidence, digest = load(root)\n dg = {g: evidence['guests'][g]['DG_kcal_mol'] for g in spec['guests']}\n ranked = sorted(dg, key=dg.get)\n best, second = ranked[0], ranked[1]\n if dg[second] - dg[best] < MARGIN:\n raise ValueError('Measured winner does not lead by the policy margin')\n charge = lambda g: evidence['guests'][g]['smiles'].count('+]')\n others = []\n for g in ranked[1:]:\n rule = 'next_strongest' if g == second else ('dication_but_weaker' if charge(g) >= 2 else 'weaker_binder')\n why = {'next_strongest': '实测 ΔG = %.2f kcal/mol，次强，比最强弱 %.2f。',\n 'dication_but_weaker': '虽为双阳离子，实测 ΔG = %.2f kcal/mol，比最强弱 %.2f（仅凭电荷判断会误选）。',\n 'weaker_binder': '实测 ΔG = %.2f kcal/mol，比最强弱 %.2f。'}[rule] % (dg[g], dg[g] - dg[best])\n others.append((rule, label(evidence, g), why, 3 if rule != 'weaker_binder' else 2))\n question = ('%s Which guest binds WP6 most strongly, i.e. has the most negative measured binding free energy?' % CONTEXT)\n return finish(spec, root, seed, question, best, others, '实测 ΔG = %.2f ± %.2f kcal/mol，最负；领先 %.2f。'\n % (dg[best], evidence['guests'][best]['dDG'], dg[second] - dg[best]), evidence, digest,\n dict(measured_DG=dg, margin_kcal_mol=dg[second] - dg[best], policy_margin=MARGIN))\n\n\ndef build_design(spec, root, seed):\n evidence, digest = load(root)\n ref, gain = spec['reference'], spec['gain']\n dg0 = evidence['guests'][ref]['DG_kcal_mol']\n dg = {g: evidence['guests'][g]['DG_kcal_mol'] for g in spec['guests']}\n improvement = {g: dg0 - dg[g] for g in dg}\n ok = [g for g in dg if improvement[g] >= gain]\n if len(ok) != 1 or ref in dg:\n raise ValueError('Exactly one candidate must meet the target and the reference must not be a candidate')\n if any(abs(improvement[g] - gain) < THRESHOLD_GAP for g in dg):\n raise ValueError('A candidate sits too close to the design threshold')\n others = []\n charge = lambda g: evidence['guests'][g]['smiles'].count('+]')\n for g in dg:\n if g == ok[0]:\n continue\n if charge(g) >= 2:\n others.append(('dication_not_sufficient', label(evidence, g), '双阳离子（仅凭电荷会以为结合更强），实测 ΔG = %.2f，变化 %+.2f kcal/mol，未达 %.1f。'\n % (dg[g], improvement[g], gain), 3))\n elif improvement[g] > 0:\n others.append(('improves_but_below_target', label(evidence, g), '实测 ΔG = %.2f，只改善 %.2f kcal/mol，未达 %.1f。' % (dg[g], improvement[g], gain), 3))\n else:\n others.append(('weakens_binding', label(evidence, g), '实测 ΔG = %.2f，反而减弱 %.2f kcal/mol。' % (dg[g], -improvement[g]), 2))\n name = evidence['guests'][ref]['name']\n question = ('%s You start from guest %s (%s), whose measured binding free energy to WP6 under these conditions is %.2f kcal/mol, and '\n 'want a replacement guest that binds WP6 at least %.1f kcal/mol more strongly (measured ΔG ≤ %.2f kcal/mol). Exactly one of '\n 'the four candidates achieves this in the measured data. Which one?' % (CONTEXT, ref, name, dg0, gain, dg0 - gain))\n return finish(spec, root, seed, question, ok[0], others, '实测 ΔG = %.2f，改善 %.2f kcal/mol，达到目标。' % (dg[ok[0]], improvement[ok[0]]),\n evidence, digest, dict(reference=ref, reference_DG=dg0, target_gain=gain, measured_DG=dg, improvement=improvement,\n design_note='设计选择：四个候选均有实测值，恰好一个达到目标。'))\n", "task_families/kit.py": "\"\"\"Shared mechanics for reusable task families: parsing, geometry kernels, rounding,\ndistractor selection, four-option validation and scoring. No model/API calls.\n\nFamilies supply the science (what is asked, how the answer is computed, which\nerror mechanisms produce distractors); this module supplies the common checks so\nthat every family is validated the same way.\n\"\"\"\nimport hashlib\nimport itertools\nimport math\nfrom decimal import Decimal, ROUND_HALF_UP\n\nLABELS = 'ABCD'\nELEMENTS = {'H', 'C', 'N', 'O', 'S', 'Cl', 'P', 'F', 'Zn', 'Si', 'Na', 'Mg', 'Cs', 'Br', 'I', 'Au', 'Cd', 'Se'}\nCOVALENT = {'H': 0.31, 'C': 0.76, 'N': 0.71, 'O': 0.66, 'S': 1.05, 'Cl': 1.02, 'P': 1.07,\n 'F': 0.57, 'Zn': 1.22, 'Si': 1.11, 'Br': 1.20, 'I': 1.39}\n\n\ndef sha256(data):\n return hashlib.sha256(data if isinstance(data, bytes) else data.encode('utf-8')).hexdigest()\n\n\ndef parse_xyz(text, max_atoms=5000):\n \"\"\"Strict XYZ: count line, comment line, exactly count rows of element x y z.\"\"\"\n lines = text.splitlines()\n if len(lines) < 3:\n raise ValueError('XYZ requires count, comment and atom rows')\n try:\n n = int(lines[0].strip())\n except ValueError:\n raise ValueError('Invalid XYZ count')\n rows = [line.split() for line in lines[2:] if line.strip()]\n if n < 1 or n > max_atoms or len(rows) != n:\n raise ValueError('Atom count does not match rows')\n elements, points = [], []\n for row in rows:\n symbol = row[0].capitalize() if len(row) == 4 else '' # e.g. PDB-style 'CL' -> 'Cl'\n if symbol not in ELEMENTS:\n raise ValueError('Expected known element and three coordinates')\n point = tuple(float(v) for v in row[1:])\n if not all(math.isfinite(v) for v in point):\n raise ValueError('Nonfinite coordinate')\n elements.append(symbol)\n points.append(point)\n return elements, points\n\n\ndef xyz_text(elements, points, comment):\n rows = ['%s %.8f %.8f %.8f' % (e, *p) for e, p in zip(elements, points)]\n return '\\n'.join([str(len(rows)), comment] + rows) + '\\n'\n\n\ndef sub(a, b):\n return [x - y for x, y in zip(a, b)]\n\n\ndef dot(a, b):\n return math.fsum(x * y for x, y in zip(a, b))\n\n\ndef cross(a, b):\n return [a[1]*b[2]-a[2]*b[1], a[2]*b[0]-a[0]*b[2], a[0]*b[1]-a[1]*b[0]]\n\n\ndef norm(a):\n return math.sqrt(dot(a, a))\n\n\ndef angle_acos(a, vertex, b):\n u, v = sub(a, vertex), sub(b, vertex)\n return math.degrees(math.acos(max(-1.0, min(1.0, dot(u, v) / (norm(u) * norm(v))))))\n\n\ndef angle_atan2(a, vertex, b):\n \"\"\"Second implementation (atan2 of |u x v| and u.v), used as a cross-check.\"\"\"\n u, v = sub(a, vertex), sub(b, vertex)\n return math.degrees(math.atan2(norm(cross(u, v)), dot(u, v)))\n\n\ndef dihedral_normals(p0, p1, p2, p3):\n \"\"\"IUPAC signed torsion via plane normals, range (-180, 180].\"\"\"\n b1, b2, b3 = sub(p1, p0), sub(p2, p1), sub(p3, p2)\n n1, n2 = cross(b1, b2), cross(b2, b3)\n return math.degrees(math.atan2(norm(b2) * dot(b1, n2), dot(n1, n2)))\n\n\ndef dihedral_projection(p0, p1, p2, p3):\n \"\"\"Second implementation: project outer bonds onto the plane normal to the axis.\"\"\"\n b0, b1, b2 = sub(p0, p1), sub(p2, p1), sub(p3, p2)\n axis = [x / norm(b1) for x in b1]\n v = [x - dot(b0, axis) * y for x, y in zip(b0, axis)]\n w = [x - dot(b2, axis) * y for x, y in zip(b2, axis)]\n return math.degrees(math.atan2(dot(cross(axis, v), w), dot(v, w)))\n\n\ndef bond_graph(elements, points, scale=1.2):\n \"\"\"Covalent-radius connectivity; an operational rule, stated in audits.\"\"\"\n edges = set()\n for i, j in itertools.combinations(range(len(points)), 2):\n limit = scale * (COVALENT[elements[i]] + COVALENT[elements[j]])\n if math.dist(points[i], points[j]) <= limit:\n edges.add((i, j))\n return edges\n\n\ndef neighbors(edges, i):\n return sorted({b if a == i else a for a, b in edges if i in (a, b)})\n\n\ndef dmax(points):\n return max((math.dist(a, b) for a, b in itertools.combinations(points, 2)), default=0.0)\n\n\ndef display(value, decimals):\n quantum = Decimal(1).scaleb(-decimals)\n return str(Decimal(str(value)).quantize(quantum, rounding=ROUND_HALF_UP))\n\n\ndef digest(*parts):\n return hashlib.sha256('|'.join(map(str, parts)).encode('utf-8')).digest()\n\n\ndef ordered(items, seed, context, key=lambda x: x[0]):\n \"\"\"Version-independent deterministic permutation keyed by seed and context.\"\"\"\n return sorted(items, key=lambda x: digest(seed, context, key(x)))\n\n\ndef target_rank(seed, context):\n return 1 + digest(seed, context, 'rank')[0] % 4\n\n\ndef gap(a, b, period=None):\n \"\"\"Absolute difference; for periodic quantities (torsions) the circular distance.\"\"\"\n d = abs(a - b)\n if period is not None:\n period = Decimal(str(period))\n d = min(d % period, period - d % period)\n return d\n\n\ndef choose_numeric(correct, candidates, *, decimals, tolerance, min_separation, seed, context,\n lower=None, upper=None, period=None, target=None, distractor_separation=None):\n \"\"\"Pick three misconception distractors.\n\n candidates: dicts with rule, value, reason and plausibility (1 low .. 3 high).\n Among all valid triples (pairwise separated by more than min_separation and\n from the correct value) prefer the one whose correct-answer numeric rank equals\n a target rank (assigned per batch by the engine, else seeded), so that \"always\n pick largest/smallest\" does not work, then the most plausible mechanisms.\n min_separation applies to the correct value; distractor_separation (default the\n same) only keeps wrong options visibly distinct from each other.\n Returns (chosen, rejected, target, achieved rank).\n \"\"\"\n tolerance, min_separation = Decimal(str(tolerance)), Decimal(str(min_separation))\n between = Decimal(str(distractor_separation)) if distractor_separation is not None else min_separation\n if between <= 2 * tolerance:\n raise ValueError('Distractors must not share tolerance intervals')\n if min_separation < 2 * tolerance:\n raise ValueError('Separation must exceed both tolerance intervals')\n right = Decimal(display(correct, decimals))\n valid, rejected = [], []\n for c in candidates:\n value = c['value']\n if value is None or not math.isfinite(float(value)):\n rejected.append(dict(rule=c['rule'], value=None, reason='not defined for this input'))\n continue\n shown = Decimal(display(value, decimals))\n if (lower is not None and shown < Decimal(str(lower))) or (upper is not None and shown > Decimal(str(upper))):\n rejected.append(dict(rule=c['rule'], value=str(shown), reason='outside the defined value range'))\n elif gap(shown, right, period) <= min_separation:\n rejected.append(dict(rule=c['rule'], value=str(shown), reason='too close to the correct value'))\n else:\n valid.append(dict(c, shown=shown))\n best = None\n goal = target if target is not None else target_rank(seed, context)\n for combo in itertools.combinations(valid, 3):\n values = [x['shown'] for x in combo]\n if any(gap(a, b, period) <= between for a, b in itertools.combinations(values, 2)):\n continue\n rank = 1 + sum(v < right for v in values)\n weak = sum(x.get('plausibility', 1) <= 1 for x in combo) # easily dismissed option: worse than any rank miss\n mirror = right != 0 and any(x['shown'] == -right for x in combo) # a '+/-' pair cue\n score = (abs(rank - goal) + 4 * weak + int(mirror), -sum(x.get('plausibility', 1) for x in combo),\n digest(seed, context, *sorted(x['rule'] for x in combo)))\n if best is None or score < best[0]:\n best = (score, combo, rank)\n if best is None:\n raise ValueError('Fewer than three separated misconception distractors')\n chosen = list(best[1])\n names = {x['rule'] for x in chosen}\n for x in valid:\n if x['rule'] not in names:\n rejected.append(dict(rule=x['rule'], value=str(x['shown']), reason='valid but not selected (rank balance / plausibility)'))\n return chosen, rejected, goal, best[2]\n\n\ndef require_rank(spec, goal, rank):\n \"\"\"Enumerated specs may set strict_rank: when plausible mistakes lie mostly on one side of the answer, the nearest\n reachable rank piles answers onto a few positions (enumeration probes runs/enum-v18, v24). Strict specs are rejected\n instead, so accepted instances keep the batch's position balance.\"\"\"\n if spec.get('strict_rank') and rank != goal:\n raise ValueError('Target answer rank not reachable with plausible distractors')\n\n\ndef label_numeric(correct, chosen, *, decimals, unit, seed, context, correct_reason):\n \"\"\"Options in ascending numeric order, so label position equals numeric rank;\n the balanced target rank therefore also balances answer positions.\"\"\"\n entries = [('correct', display(correct, decimals), correct_reason)] + [(x['rule'], str(x['shown']), x['reason']) for x in chosen]\n permutation = sorted(entries, key=lambda e: Decimal(e[1]))\n options = [{'label': l, 'value': v, 'unit': unit} for l, (_, v, _) in zip(LABELS, permutation)]\n audit = [{'label': l, 'rule': r, 'value': v, 'reason': why, 'is_correct': r == 'correct',\n 'absolute_error': str(abs(Decimal(v) - Decimal(str(correct))))}\n for l, (r, v, why) in zip(LABELS, permutation)]\n return options, audit\n\n\ndef label_circular(correct, chosen, *, decimals, unit, target, correct_reason):\n \"\"\"Periodic quantities (angles): options in ascending order around the circle, starting from a cut chosen so that\n the correct option sits at the batch target position. A circle has no smallest value; a fixed cut at -180 deg tied\n the answer position to the data (most backbone torsions are negative, so answers piled up at A/B; probe\n runs/enum-v12). The cut carries no information: it is set by the target, which is independent of the answer.\"\"\"\n options, audit = label_numeric(correct, chosen, decimals=decimals, unit=unit, seed=None, context=None,\n correct_reason=correct_reason)\n shift = (next(i for i, a in enumerate(audit) if a['is_correct']) - (target - 1)) % 4\n order = audit[shift:] + audit[:shift]\n return ([{'label': l, 'value': a['value'], 'unit': unit} for l, a in zip(LABELS, order)],\n [dict(a, label=l) for l, a in zip(LABELS, order)])\n\n\ndef place(correct, others, target, seed, context, key):\n \"\"\"Categorical options: others in seeded order, correct inserted at the target index.\"\"\"\n rest = ordered(list(others), seed, context + '/labels', key=key)\n index = (target - 1) if target is not None else target_rank(seed, context) - 1\n return rest[:index] + [correct] + rest[index:]\n\n\ndef validate_numeric(options, expected, *, decimals, tolerance, min_separation, unit, period=None,\n distractor_separation=None):\n if len(options) != 4 or [o['label'] for o in options] != list(LABELS):\n raise ValueError('Exactly A/B/C/D required')\n values = [Decimal(o['value']) for o in options]\n if any(o['unit'] != unit or not v.is_finite() or o['value'] != display(v, decimals) for o, v in zip(options, values)):\n raise ValueError('Invalid unit, value or precision')\n between = Decimal(str(distractor_separation if distractor_separation is not None else min_separation))\n if any(gap(a, b, period) <= between for a, b in itertools.combinations(values, 2)):\n raise ValueError('Options not separated')\n hits = [o['label'] for o, v in zip(options, values) if gap(v, Decimal(str(expected)), period) <= Decimal(str(tolerance))]\n if len(hits) != 1:\n raise ValueError('Not exactly one correct option')\n right = values[[o['label'] for o in options].index(hits[0])]\n if any(gap(v, right, period) <= Decimal(str(min_separation)) for v in values if v is not right):\n raise ValueError('A distractor is too close to the correct value')\n return hits[0]\n\n\ndef validate_verdicts(options, verdicts, key=lambda o: o['value']):\n \"\"\"Categorical options: all four verified by the family checker, exactly one true.\"\"\"\n if len(options) != 4 or [o['label'] for o in options] != list(LABELS):\n raise ValueError('Exactly A/B/C/D required')\n if len({repr(key(o)) for o in options}) != 4:\n raise ValueError('Duplicate options')\n if len(verdicts) != 4 or any(v not in (True, False) for v in verdicts):\n raise ValueError('Every option needs a verified verdict')\n hits = [o['label'] for o, v in zip(options, verdicts) if v]\n if len(hits) != 1:\n raise ValueError('Not exactly one correct option')\n return hits[0]\n\n\ndef score_choice(response, correct):\n if correct not in LABELS or len(correct) != 1:\n raise ValueError('Invalid answer key')\n return isinstance(response, str) and response.strip().upper() == correct\n\n\ndef score_numeric(response, expected, tolerance, unit):\n if not isinstance(response, dict) or set(response) != {'value', 'unit'}:\n return False\n value = response['value']\n if type(value) not in (int, float) or response['unit'] != unit or not math.isfinite(value):\n return False\n return abs(Decimal(str(value)) - Decimal(str(expected))) <= Decimal(str(tolerance))\n\n\ndef mirror_pair_cue(option_values, correct_label):\n \"\"\"True when the correct value's negation is also an option (a test-wise cue).\"\"\"\n values = dict(option_values)\n right = Decimal(values[correct_label])\n return right != 0 and any(Decimal(v) == -right for l, v in option_values if l != correct_label)\n\n\ndef rank_shortcuts(option_values, correct_label):\n \"\"\"Option-only baselines: which label would 'largest', 'smallest', 'second' pick.\"\"\"\n order = sorted(option_values, key=lambda x: Decimal(x[1]))\n picks = {'always_smallest': order[0][0], 'always_second': order[1][0],\n 'always_third': order[2][0], 'always_largest': order[3][0]}\n return {k: v == correct_label for k, v in picks.items()}\n", "task_families/local_geometry.py": "\"\"\"Perception families on named local geometry: bond angle and protein backbone torsion.\n\nChemical identity (which atoms, which linkage) is part of the template input and\nis checked against connectivity; the model never receives arbitrary row pairs.\n\"\"\"\nimport math\nfrom pathlib import Path\nfrom . import kit\n\nVERSION = '0.2.0'\n\n\ndef _angle_candidates(elements, points, edges, a, v, b, names, ideal):\n \"\"\"Error mechanisms for an A-V-B bond angle.\"\"\"\n theta = kit.angle_acos(points[a], points[v], points[b])\n label = lambda i: '%s(row %d)' % (elements[i], i + 1)\n out = [dict(rule='supplement', value=180 - theta, plausibility=1,\n reason='用 180°−θ：把其中一根键矢量方向取反（从顶点指出的方向写反）。'),\n dict(rule='triangle_angle_at_first_atom', value=kit.angle_acos(points[v], points[a], points[b]), plausibility=1,\n reason='把三角形 %s–%s–%s 的顶点错放在 %s 上。' % (names[0], names[1], names[2], names[0]))]\n if ideal:\n out.append(dict(rule='idealized_value', value=ideal['value'], plausibility=3,\n reason='直接套用理想杂化角 %s（%s），没有测量这一构象。' % (ideal['value'], ideal['basis'])))\n for x in kit.neighbors(edges, v):\n if x in (a, b):\n continue\n out.append(dict(rule='other_neighbor:%s-%s-%s' % (names[0], names[1], label(x)),\n value=kit.angle_acos(points[a], points[v], points[x]), plausibility=3,\n reason='顶点正确，但另一端选成与 %s 相连的 %s。' % (names[1], label(x))))\n out.append(dict(rule='other_neighbor:%s-%s-%s' % (label(x), names[1], names[2]),\n value=kit.angle_acos(points[x], points[v], points[b]), plausibility=3,\n reason='顶点正确，但一端选成与 %s 相连的 %s。' % (names[1], label(x))))\n for end, other, name in ((a, b, names[0]), (b, a, names[2])):\n for y in kit.neighbors(edges, end):\n if y == v:\n continue\n out.append(dict(rule='angle_at_adjacent_atom:%s-%s-%s' % (names[1], name, label(y)),\n value=kit.angle_acos(points[v], points[end], points[y]), plausibility=2,\n reason='测成相邻原子 %s 处的键角，而非题目指定的顶点 %s。' % (name, names[1])))\n return theta, out\n\n\ndef build_bond_angle(spec, root, seed):\n path = root / 'docs' / spec['asset']\n raw = path.read_bytes()\n text = raw.decode('utf-8-sig')\n elements, points = kit.parse_xyz(text)\n a, v, b = [x['row'] - 1 for x in spec['atoms']]\n names = [x['name'] for x in spec['atoms']]\n for x, idx in zip(spec['atoms'], (a, v, b)):\n if not 0 <= idx < len(points) or elements[idx] != x['element']:\n raise ValueError('Named atom does not match XYZ row element')\n edges = kit.bond_graph(elements, points)\n bonded = [(min(a, v), max(a, v)) in edges, (min(b, v), max(b, v)) in edges]\n if not all(bonded):\n raise ValueError('Named angle atoms are not bonded to the vertex under the covalent-radius rule')\n theta, candidates = _angle_candidates(elements, points, edges, a, v, b, names, spec.get('ideal'))\n second = kit.angle_atan2(points[a], points[v], points[b])\n if abs(theta - second) > 1e-9:\n raise ValueError('Angle implementations disagree')\n decimals, tol, sep = 2, '0.005', '1.50'\n context = spec['id']\n chosen, rejected, goal, rank = kit.choose_numeric(theta, candidates, decimals=decimals, tolerance=tol,\n min_separation=sep, seed=seed, context=context, target=spec.get('target_position'),\n lower=0, upper=180, distractor_separation='0.50')\n options, audit = kit.label_numeric(theta, chosen, decimals=decimals, unit='degree', seed=seed,\n context=context, correct_reason='按向量夹角公式在指定顶点计算；另以 atan2 实现复核。')\n key = kit.validate_numeric(options, theta, decimals=decimals, tolerance=tol, min_separation=sep, unit='degree',\n distractor_separation='0.50')\n rows = ', '.join('%s = row %d' % (x['name'], x['row']) for x in spec['atoms'])\n question = ('%s Atoms %s–%s–%s form %s (%s; rows counted from 1 after the two XYZ header lines). '\n 'What is the %s–%s–%s bond angle at %s in this supplied conformer?') % (\n spec['context'], names[0], names[1], names[2], spec['linkage'], rows, names[0], names[1], names[2], names[1])\n span = max(math.dist(points[i], points[j]) for i in (a, v, b) for j in (a, v, b)) / 10\n return dict(\n question=question,\n scope=spec['scope'],\n inputs=[dict(name=path.name, format='xyz', unit='angstrom', text=text)],\n numeric=dict(value=kit.display(theta, decimals), unit='degree', decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected,\n rank=dict(target=goal, achieved=rank),\n checks=dict(bond_rule='covalent radii sum × 1.2', vertex_bonded_to_both=True,\n acos_deg=theta, atan2_deg=second, implementations_agree=True,\n vertex_neighbors=[kit.neighbors(edges, v)]),\n scales=dict(input_nm=kit.dmax(points) / 10, reasoning_nm=span,\n reasoning_definition='指定三原子两两最大间距（局部 0.1–1 nm）'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n\n\ndef read_pdb_residues(text, chain):\n residues, order, altloc = {}, [], set()\n for line in text.splitlines():\n if line.startswith('ENDMDL'):\n break\n if not line.startswith('ATOM') or line[21] != chain:\n continue\n number = int(line[22:26])\n if line[16] != ' ':\n altloc.add(number)\n if number not in residues:\n residues[number] = dict(name=line[17:20], atoms={}, lines=[])\n order.append(number)\n residues[number]['atoms'][line[12:16].strip()] = tuple(float(line[c:c + 8]) for c in (30, 38, 46))\n residues[number]['lines'].append(line.rstrip())\n return residues, order, altloc\n\n\nTORSIONS = {\n 'phi': (('C', -1), ('N', 0), ('CA', 0), ('C', 0)),\n 'psi': (('N', 0), ('CA', 0), ('C', 0), ('N', 1)),\n 'omega': (('CA', 0), ('C', 0), ('N', 1), ('CA', 1)),\n}\nSYMBOL = {'phi': 'φ', 'psi': 'ψ', 'omega': 'ω'}\n\n\ndef torsion(residues, number, kind, implementation=kit.dihedral_normals):\n pts = []\n for atom, offset in TORSIONS[kind]:\n res = residues.get(number + offset)\n if not res or atom not in res['atoms']:\n return None\n pts.append(res['atoms'][atom])\n return implementation(*pts)\n\n\ndef build_backbone_torsion(spec, root, seed):\n path = root / 'docs' / spec['asset']\n raw = path.read_bytes()\n residues, order, altloc = read_pdb_residues(raw.decode('utf-8'), spec['chain'])\n n, kind = spec['residue'], spec['torsion']\n window = [n - 1, n, n + 1]\n if kind not in ('phi', 'psi') or any(r not in residues for r in window) or altloc & set(window):\n raise ValueError('Residue window missing, has alternate locations or unsupported torsion')\n for left, right in ((n - 1, n), (n, n + 1)):\n if math.dist(residues[left]['atoms']['C'], residues[right]['atoms']['N']) > 1.5:\n raise ValueError('Chain break between residues %d and %d' % (left, right))\n value = torsion(residues, n, kind)\n second = torsion(residues, n, kind, kit.dihedral_projection)\n if value is None or abs(value - second) > 1e-8:\n raise ValueError('Torsion implementations disagree or atoms missing')\n if abs(abs(value) - 180) < 1.0:\n raise ValueError('Correct value too close to the ±180° boundary for unambiguous rounding')\n other = 'psi' if kind == 'phi' else 'phi'\n res = residues[n]\n name = '%s%d' % (res['name'].title(), n)\n tau = kit.angle_acos(res['atoms']['N'], res['atoms']['CA'], res['atoms']['C'])\n neighbor = n + 1 if kind == 'phi' else n - 1\n omega_residue = n - 1 if kind == 'phi' else n\n candidates = [\n dict(rule='opposite_sign', value=-value, plausibility=3,\n reason='符号约定取反：相当于把镜像手性当成原构象。'),\n dict(rule='other_backbone_torsion', value=torsion(residues, n, other), plausibility=3,\n reason='算成同一残基的 %s 而非 %s。' % (SYMBOL[other], SYMBOL[kind])),\n dict(rule='neighbor_residue_same_torsion', value=torsion(residues, neighbor, kind), plausibility=2,\n reason='算成相邻残基 %d 的 %s。' % (neighbor, SYMBOL[kind])),\n dict(rule='peptide_omega', value=torsion(residues, omega_residue, 'omega'), plausibility=1,\n reason='算成肽键扭转角 ω（残基 %d–%d）。' % (omega_residue, omega_residue + 1)),\n # Plausibility 2 (was 1): the unsigned normal-vector angle is the classic dihedral bug.\n dict(rule='unsigned_plane_angle', value=180 - abs(value), plausibility=2,\n reason='用两平面法向量夹角且方向取反，丢失符号（180°−|θ|）。'),\n dict(rule='backbone_bond_angle', value=tau, plausibility=1,\n reason='算成 N–CA–C 键角 τ，而非二面角。'),\n ]\n decimals, tol, sep = 1, '0.05', '5.0'\n chosen, rejected, goal, rank = kit.choose_numeric(value, candidates, decimals=decimals, tolerance=tol,\n min_separation=sep, seed=seed, context=spec['id'], target=spec.get('target_position'),\n lower=-180, upper=180, period=360)\n options, audit = kit.label_circular(value, chosen, decimals=decimals, unit='degree', target=goal,\n correct_reason='IUPAC 符号约定的二面角；法向量与投影两种实现一致。')\n key = kit.validate_numeric(options, value, decimals=decimals, tolerance=tol, min_separation=sep,\n unit='degree', period=360)\n atoms = TORSIONS[kind]\n definition = '–'.join('%s(%d)' % (a, n + o) for a, o in atoms)\n excerpt = '\\n'.join(line for r in window for line in residues[r]['lines']) + '\\nEND\\n'\n chain_label = spec['chain'] if spec['chain'].strip() else '(blank)'\n question = ('The excerpt contains residues %d–%d of chain %s from PDB entry %s (%s), ATOM records copied '\n 'unchanged (coordinates in angstrom). Compute the backbone torsion %s of %s, defined by atoms %s, '\n 'using the IUPAC sign convention (range −180° to +180°). The options are listed in increasing angle around '\n 'the circle, starting from an arbitrary point.') % (\n n - 1, n + 1, chain_label, spec['pdb'], spec['context'], SYMBOL[kind], name, definition)\n pts = [residues[n + o]['atoms'][a] for a, o in atoms]\n return dict(\n question=question,\n scope=spec['scope'],\n inputs=[dict(name='%s-%s%d-excerpt.pdb' % (spec['pdb'], spec['chain'].strip() or '_', n),\n format='pdb-excerpt', unit='angstrom', text=excerpt)],\n numeric=dict(value=kit.display(value, decimals), unit='degree', decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected,\n rank=dict(target=goal, achieved=goal, linear_rank=rank),\n option_order='circular ascending from a target-set cut (angles are periodic)',\n checks=dict(normals_deg=value, projection_deg=second, implementations_agree=True,\n chain_continuity_max_C_N_A=1.5, altloc_in_window=False,\n periodic_separation=True, residue=name, torsion=kind),\n scales=dict(input_nm=kit.dmax([p for r in window for p in residues[r]['atoms'].values()]) / 10,\n reasoning_nm=math.dist(pts[0], pts[3]) / 10,\n reasoning_definition='二面角首末原子间距（局部 0.1–1 nm）'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n\n\n\n# ------------------------------------------------------------------ secondary structure from phi/psi\nREFERENCE = [('right-handed α-helix', -57, -47), ('β-strand', -120, 130), ('polyproline II', -75, 145), ('left-handed α-helix', 57, 47)]\nRECORD_CLASS = {'HELIX': 'right-handed α-helix', 'SHEET': 'β-strand'}\n\n\ndef ramachandran_distance(phi, psi, ref):\n wrap = lambda x: (x + 180) % 360 - 180\n return math.hypot(wrap(phi - ref[1]), wrap(psi - ref[2]))\n\n\ndef structure_records(text, chain, number):\n \"\"\"HELIX/SHEET records of the entry that contain the residue (author assignment = evidence).\"\"\"\n hits = []\n for line in text.splitlines():\n if line.startswith('HELIX ') and line[19] == chain and int(line[21:25]) <= number <= int(line[33:37]):\n hits.append(('HELIX', line.rstrip()))\n if line.startswith('SHEET ') and line[21] == chain and int(line[22:26]) <= number <= int(line[33:37]):\n hits.append(('SHEET', line.rstrip()))\n return hits\n\n\ndef build_secondary_structure(spec, root, seed):\n path = root / 'docs' / spec['asset']\n raw = path.read_bytes()\n text = raw.decode('utf-8')\n residues, order, altloc = read_pdb_residues(text, spec['chain'])\n n = spec['residue']\n window = [n - 1, n, n + 1]\n if any(r not in residues for r in window) or altloc & set(window):\n raise ValueError('Residue window missing or has alternate locations')\n for left, right in ((n - 1, n), (n, n + 1)):\n if math.dist(residues[left]['atoms']['C'], residues[right]['atoms']['N']) > 1.5:\n raise ValueError('Chain break')\n phi, psi = torsion(residues, n, 'phi'), torsion(residues, n, 'psi')\n if abs(phi - torsion(residues, n, 'phi', kit.dihedral_projection)) > 1e-8 or abs(psi - torsion(residues, n, 'psi', kit.dihedral_projection)) > 1e-8:\n raise ValueError('Torsion implementations disagree')\n ranked = sorted(REFERENCE, key=lambda r: ramachandran_distance(phi, psi, r))\n d1, d2 = ramachandran_distance(phi, psi, ranked[0]), ramachandran_distance(phi, psi, ranked[1])\n if d1 > 0.7 * d2:\n raise ValueError('Nearest reference conformation not clear enough')\n records = structure_records(text, spec['chain'], n)\n kinds = {k for k, _ in records}\n if len(kinds) != 1 or RECORD_CLASS[kinds.pop()] != ranked[0][0]:\n raise ValueError('Dihedral class disagrees with (or lacks) the HELIX/SHEET record')\n right = ranked[0][0]\n mirror = {'right-handed α-helix': 'left-handed α-helix', 'left-handed α-helix': 'right-handed α-helix'}\n others = []\n for ref in REFERENCE:\n if ref[0] == right:\n continue\n dist = ramachandran_distance(phi, psi, ref)\n if ref is ranked[1]:\n others.append(('second_nearest_reference', ref[0], '次近的参考构象（距离 %.0f°，正确者 %.0f°）；两者易混。' % (dist, d1), 3))\n elif mirror.get(right) == ref[0]:\n others.append(('mirror_image', ref[0], 'φ、ψ 符号全部取反（镜像）时会落在这里（距离 %.0f°）。' % dist, 2))\n else:\n others.append(('other_reference', ref[0], '距离 %.0f°，明显更远。' % dist, 1))\n order_ = kit.place(('correct', right, 'φ = %.1f°，ψ = %.1f°，最近参考构象（%.0f°）；与条目 %s 记录一致。' % (phi, psi, d1, records[0][0]), 3),\n others, spec.get('target_position'), seed, spec['id'], key=lambda q: q[0])\n options = [dict(label=l, value=q[1]) for l, q in zip(kit.LABELS, order_)]\n key = kit.validate_verdicts(options, [q[0] == 'correct' for q in order_])\n audit = [dict(label=l, value=q[1], rule=q[0], reason=q[2], is_correct=q[0] == 'correct') for l, q in zip(kit.LABELS, order_)]\n name = '%s%d' % (residues[n]['name'].title(), n)\n sign = lambda x: ('+%d' % x) if x > 0 else ('−%d' % -x)\n refs = ', '.join('%s (φ %s°, ψ %s°)' % (r[0], sign(r[1]), sign(r[2])) for r in REFERENCE)\n question = ('The excerpt contains residues %d–%d of chain %s from PDB entry %s (%s), ATOM records copied unchanged (coordinates in '\n 'angstrom). Compute the backbone dihedrals φ and ψ of %s (IUPAC sign convention) and assign the residue to the nearest '\n 'of these reference backbone conformations, measuring distance in the (φ, ψ) plane with 360° periodicity: %s. '\n 'Which conformation does %s adopt?') % (n - 1, n + 1, spec['chain'], spec['pdb'], spec['context'], name, refs, name)\n excerpt = '\\n'.join(line for r in window for line in residues[r]['lines']) + '\\nEND\\n'\n pts = [residues[n - 1]['atoms']['C'], residues[n]['atoms']['N'], residues[n]['atoms']['CA'], residues[n]['atoms']['C'],\n residues[n + 1]['atoms']['N']]\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name='%s-%s%d-excerpt.pdb' % (spec['pdb'], spec['chain'], n), format='pdb-excerpt', unit='angstrom', text=excerpt)],\n numeric=None, options=options, correct_label=key, option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(phi_deg=phi, psi_deg=psi, nearest_distance_deg=d1, second_distance_deg=d2, evidence_records=[r for _, r in records],\n residue=name, limits='参考构象中心为教科书典型值；HELIX/SHEET 为条目作者的指认，作为审核证据，不给考生。'),\n scales=dict(input_nm=kit.dmax([q for r in window for q in residues[r]['atoms'].values()]) / 10,\n reasoning_nm=kit.dmax(pts) / 10, reasoning_definition='定义 φ 与 ψ 的五个主链原子的最大间距（局部）'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n\n# ------------------------------------------------------------------ named bond distance\nBOHR_PER_ANGSTROM = 1.8897261246\n\n\ndef _distance_candidates(elements, points, edges, a, b, labels, typical):\n d = math.dist(points[a], points[b])\n out = [dict(rule='covalent_radii_sum', value=kit.COVALENT[elements[a]] + kit.COVALENT[elements[b]], plausibility=2,\n reason='用共价半径之和估计，没有测量这一结构。'),\n dict(rule='bohr_units', value=d * BOHR_PER_ANGSTROM, plausibility=1, reason='把埃换算成玻尔半径后报告。')]\n if typical:\n out.append(dict(rule='typical_value', value=typical['value'], plausibility=3,\n reason='套用教科书典型值 %s Å（%s），没有测量。' % (typical['value'], typical['basis'])))\n for end, other in ((a, b), (b, a)):\n for x in kit.neighbors(edges, end):\n if x == other:\n continue\n out.append(dict(rule='other_bond:%s-%s' % (labels(end), labels(x)), value=math.dist(points[end], points[x]),\n plausibility=3, reason='量成 %s 的另一根键（到 %s）。' % (labels(end), labels(x))))\n for end, other in ((a, b), (b, a)):\n # Larger-value misconception (counting one bond too far): without it bond-length answers sat mostly at B/C\n # (enumeration probe runs/enum-v17).\n for y in kit.neighbors(edges, other):\n if y != end and elements[y] != 'H':\n out.append(dict(rule='one_bond_too_far:%s-%s' % (labels(end), labels(y)), value=math.dist(points[end], points[y]),\n plausibility=2, reason='多数了一根键：量成 %s 到 %s 之外的 %s 的距离。' % (labels(end), labels(other), labels(y))))\n near = sorted((math.dist(points[a], points[j]), j) for j in range(len(points))\n if j not in (a, b) and elements[j] == elements[b] and (min(a, j), max(a, j)) not in edges)\n if near:\n out.append(dict(rule='nearest_nonbonded_same_element', value=near[0][0], plausibility=2,\n reason='量到最近的另一个同种元素原子（%s，未成键）。' % labels(near[0][1])))\n return d, out\n\n\ndef build_bond_distance(spec, root, seed):\n path = root / 'docs' / spec['asset']\n raw = path.read_bytes()\n if spec.get('pdb'):\n residues, _, altloc = read_pdb_residues(raw.decode('utf-8'), spec['chain'])\n wanted = [r for r, _ in spec['pdb_atoms']]\n if altloc & set(wanted):\n raise ValueError('Alternate locations in named residues')\n lines = [l for r in sorted(set(wanted)) for l in residues[r]['lines']]\n ssbond = [l.rstrip() for l in raw.decode('utf-8').splitlines() if l.startswith('SSBOND')\n and {int(l[17:21]), int(l[31:35])} == set(wanted)]\n text = '\\n'.join(ssbond + lines) + '\\nEND\\n'\n names, elements, points = [], [], []\n for r in sorted(set(wanted)):\n for n, xyz in residues[r]['atoms'].items():\n names.append('%s(%s%d)' % (n, residues[r]['name'].title(), r))\n elements.append(n[0] if n[0] in 'CNOS' else 'H')\n points.append(xyz)\n index = {(r, n): i for i, (r, n) in enumerate((r, n) for r in sorted(set(wanted)) for n in residues[r]['atoms'])}\n a, b = [index[tuple(x)] for x in spec['pdb_atoms']]\n inputs = [dict(name='%s-excerpt.pdb' % spec['pdb'], format='pdb-excerpt', unit='angstrom', text=text)]\n label = lambda i: names[i]\n where = 'atoms %s and %s' % (names[a], names[b])\n else:\n text = raw.decode('utf-8-sig')\n elements, points = kit.parse_xyz(text)\n rows = spec['atoms']\n a, b = rows[0]['row'] - 1, rows[1]['row'] - 1\n for x, idx in zip(rows, (a, b)):\n if elements[idx] != x['element']:\n raise ValueError('Named atom does not match XYZ row element')\n inputs = [dict(name=path.name, format='xyz', unit='angstrom', text=text)]\n label = lambda i: '%s%d' % (elements[i], i + 1)\n where = 'atoms %s (row %d) and %s (row %d)' % (rows[0]['name'], a + 1, rows[1]['name'], b + 1)\n edges = kit.bond_graph(elements, points)\n if (min(a, b), max(a, b)) not in edges:\n raise ValueError('Named atoms are not bonded under the covalent-radius rule')\n d, candidates = _distance_candidates(elements, points, edges, a, b, label, spec.get('typical'))\n second = float(sum((kit.Decimal(repr(x)) - kit.Decimal(repr(y))) ** 2 for x, y in zip(points[a], points[b])).sqrt())\n if abs(d - second) > 1e-9:\n raise ValueError('Distance implementations disagree')\n decimals, tol, sep = 3, '0.0005', '0.020'\n chosen, rejected, goal, rank = kit.choose_numeric(d, candidates, decimals=decimals, tolerance=tol, min_separation=sep,\n seed=seed, context=spec['id'], lower=0, target=spec.get('target_position'),\n distractor_separation='0.010')\n kit.require_rank(spec, goal, rank)\n options, audit = kit.label_numeric(d, chosen, decimals=decimals, unit='angstrom', seed=seed, context=spec['id'],\n correct_reason='两指定原子的欧氏距离；另以 Decimal 实现复核。')\n key = kit.validate_numeric(options, d, decimals=decimals, tolerance=tol, min_separation=sep, unit='angstrom',\n distractor_separation='0.010')\n question = '%s In this supplied structure, %s form %s. What is this bond length?' % (spec['context'], where, spec['bond'])\n return dict(\n question=question, scope=spec['scope'], inputs=inputs,\n numeric=dict(value=kit.display(d, decimals), unit='angstrom', decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected,\n rank=dict(target=goal, achieved=rank),\n checks=dict(bonded=True, bond_rule='covalent radii sum × 1.2', float_A=d, decimal_A=second,\n limits='单一结构中的键长；不据此单独判定成键状态或键级。'),\n scales=dict(input_nm=kit.dmax(points) / 10, reasoning_nm=d / 10, reasoning_definition='两成键原子间距'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n", "task_families/moire.py": "\"\"\"Twisted bilayer graphene moire superlattices (quantum, 10-100 nm): paper-parameter models.\n\nInputs are built by tools/build_moire_assets.py from published twist angles (Cao et al. 2018 devices\nM1/M2/D1; Kerelsky et al. 2019 STM regions): AA-site maps (the STM bright-spot lattice) and one atomistic\ntwo-layer patch. Every question concerns the moire lattice (period 12-18 nm), its cell area, or the\nelectron densities that fill its spin- and valley-degenerate bands (n_s = 4/A, Cao et al.).\nAnswers are computed from the coordinates and cross-checked against the published twist angle.\n\"\"\"\nimport math\nfrom . import kit\n\nVERSION = '0.1.0'\nA_NM = 0.246\nTOL = 1e-5\n\n\ndef period(theta_deg):\n return A_NM / (2 * math.sin(math.radians(theta_deg) / 2))\n\n\ndef load_map(root, asset):\n raw = (root / 'docs' / asset).read_bytes()\n text = raw.decode('utf-8')\n lines = text.splitlines()\n rows = [l.split() for l in lines[2:] if l.strip()]\n if int(lines[0]) != len(rows) or any(len(r) != 3 or r[0] != 'AA' for r in rows):\n raise ValueError('Expected count, comment and \"AA x y\" rows')\n return text, [(float(r[1]), float(r[2])) for r in rows], kit.sha256(raw)\n\n\ndef map_lattice(pts, theta):\n c = (math.fsum(p[0] for p in pts) / len(pts), math.fsum(p[1] for p in pts) / len(pts))\n i = min(range(len(pts)), key=lambda k: math.dist(pts[k], c))\n d = sorted(math.dist(pts[i], p) for j, p in enumerate(pts) if j != i)\n first = [x for x in d if x - d[0] <= TOL]\n if len(first) != 6:\n raise ValueError('AA sites do not form a triangular lattice around the centre')\n lam = math.fsum(first) / 6\n if abs(lam - period(theta)) > 1e-4:\n raise ValueError('Moire period does not match the published twist angle')\n return lam\n\n\ndef area(lam):\n return math.sqrt(3) / 2 * lam ** 2\n\n\ndef density(lam, electrons):\n return electrons / area(lam) * 100 # nm^-2 -> 10^12 cm^-2\n\n\ndef layer_orientation(atoms, z):\n \"\"\"Mean bond direction modulo 60 degrees for the layer at height z (angstrom).\"\"\"\n layer = [p for p in atoms if abs(p[2] - z) < 0.01]\n angles = []\n for i, p in enumerate(layer):\n for q in layer[i + 1:]:\n if abs(math.dist(p[:2], q[:2]) - A_NM * 10 / math.sqrt(3)) < 1e-3:\n angles.append(math.degrees(math.atan2(q[1] - p[1], q[0] - p[0])) % 60)\n ref = angles[0]\n return ref + math.fsum(((x - ref + 30) % 60) - 30 for x in angles) / len(angles)\n\n\nMAP_SUBJECT = ('The file lists the centres of the AA-stacked regions (the bright spots of an STM topograph) of a model twisted '\n 'bilayer graphene sample, coordinates in nm (rigid twist without lattice relaxation or strain; built from a published '\n 'twist angle).')\nATOM_SUBJECT = ('The XYZ file lists all carbon atoms of both layers of a model twisted bilayer graphene near an AA-stacked site '\n '(angstrom; rigid twist, layer spacing 3.35 Å; built from a published twist angle).')\nPAPERS = {'cao': 'Cao et al. (Nature 2018; device twist angles from transport)', 'kerelsky': 'Kerelsky et al. (Nature 2019; STM)'}\n\n\ndef conditions(papers):\n return ('Model conditions: the only measured input is the twist angle reported by %s; both layers are ideal, unstrained graphene '\n 'sheets (lattice constant 0.246 nm) rigidly rotated against each other, with no lattice relaxation, heterostrain or substrate '\n 'effects, which is the idealization behind the moiré formulas used in the paper; real samples show slight heterostrain.'\n % ' or '.join(PAPERS[p] for p in papers))\n\n\ndef paper_of(sample):\n return 'kerelsky' if sample.startswith('K') else 'cao'\n\n\nASK = {\n 'period': ('What is the moiré period (the moiré lattice constant), in nm?', 2, '0.005', '0.30', 'nm', 'perception'),\n 'area': ('What is the area of one moiré unit cell, in nm²?', 1, '0.05', '3.0', 'nm^2', 'perception'),\n 'n_full': ('What is the superlattice density n_s, the carrier density that completely fills one set of spin- and '\n 'valley-degenerate moiré bands, in units of 10¹² cm⁻²?', 3, '0.0005', '0.050', '10^12 cm^-2', 'inference'),\n 'n_half': ('What carrier density corresponds to half filling of one set of spin- and valley-degenerate moiré bands (where '\n 'correlated insulators appear), in units of 10¹² cm⁻²?', 3, '0.0005', '0.050', '10^12 cm^-2', 'inference'),\n 'twist': ('The graphene lattice constant is 0.246 nm. What twist angle between the two layers produces this moiré pattern, '\n 'in degrees?', 3, '0.0005', '0.050', 'degree', 'inference'),\n 'period_from_atoms': ('Assuming the two layers are unstrained and rigidly twisted, what is the moiré period (the moiré lattice '\n 'constant) of this bilayer, in nm?', 2, '0.005', '0.30', 'nm', 'inference'),\n}\n\n\ndef candidates(ask, lam, theta):\n s3 = math.sqrt(3)\n if ask == 'period':\n return lam, [dict(rule='aa_to_ab_distance', value=lam / s3, plausibility=3, reason='报告了 AA 到 AB 区中心的距离 λ/√3。'),\n dict(rule='row_spacing', value=lam * s3 / 2, plausibility=3, reason='报告了相邻 AA 行的间距 (√3/2)λ。'),\n dict(rule='second_neighbour', value=lam * s3, plausibility=2, reason='报告了次近邻 AA 距离 √3λ。'),\n dict(rule='half_period', value=lam / 2, plausibility=2, reason='报告了半个周期。'),\n dict(rule='double_period', value=2 * lam, plausibility=2, reason='报告了隔一个 AA 位点的两近邻间距 2λ（六边形对角）。')]\n if ask == 'area':\n return area(lam), [dict(rule='square_cell', value=lam ** 2, plausibility=3, reason='按正方形晶胞 λ² 计算。'),\n dict(rule='triangle_only', value=s3 / 4 * lam ** 2, plausibility=2, reason='只算了一个三角形（半个晶胞）。'),\n dict(rule='hexagon_twice', value=s3 * lam ** 2, plausibility=2, reason='面积多乘了 2。'),\n dict(rule='circle_of_half_period', value=math.pi * (lam / 2) ** 2, plausibility=1, reason='用直径为 λ 的圆面积。'),\n dict(rule='ab_spacing_cell', value=s3 / 2 * (lam / s3) ** 2, plausibility=2, reason='用 AA–AB 距离当作晶格常数。')]\n if ask in ('n_full', 'n_half'):\n e = 4 if ask == 'n_full' else 2\n out = [dict(rule='no_degeneracy', value=density(lam, 1), plausibility=3, reason='每个晶胞只算 1 个电子，漏掉自旋×谷四重简并。'),\n dict(rule='spin_only', value=density(lam, 2 if e == 4 else 1), plausibility=2, reason='只计自旋简并，漏掉谷简并。'),\n dict(rule='square_cell', value=e / lam ** 2 * 100, plausibility=2, reason='晶胞面积按 λ² 计算。'),\n dict(rule='eight_per_cell', value=density(lam, 2 * e), plausibility=2, reason='多计了一倍（把两层各算一次）。'),\n dict(rule='per_cm2_unit_slip', value=density(lam, e) / 10, plausibility=1, reason='nm⁻² 到 cm⁻² 换算差 10 倍。'),\n dict(rule='ab_distance_as_period', value=density(lam / math.sqrt(3), e), plausibility=2,\n reason='把 AA–AB 距离 λ/√3 当作莫尔周期，晶胞面积小 3 倍。')]\n if e == 2:\n out.append(dict(rule='full_filling', value=density(lam, 4), plausibility=3, reason='报告了完全填满（n_s）而非半满。'))\n return density(lam, e), out\n if ask == 'twist':\n return theta, [dict(rule='bond_length_as_lattice_constant', value=math.degrees(2 * math.asin(A_NM / s3 / (2 * lam))), plausibility=3,\n reason='把 C–C 键长当作晶格常数。'),\n dict(rule='half_angle', value=math.degrees(math.asin(A_NM / (2 * lam))), plausibility=2, reason='漏掉 θ = 2 arcsin(…) 的因子 2。'),\n dict(rule='radians_as_degrees', value=math.radians(theta), plausibility=2, reason='以弧度数值当作度报告。'),\n dict(rule='ab_distance_as_period', value=math.degrees(2 * math.asin(A_NM * s3 / (2 * lam))), plausibility=2,\n reason='把 AA–AB 距离当作莫尔周期。'),\n dict(rule='double_angle', value=2 * theta, plausibility=1, reason='报告了两倍转角。')]\n return lam, [dict(rule='sin_full_angle', value=A_NM / math.sin(math.radians(theta)) / 2, plausibility=3, reason='用 a/(2 sinθ)：转角没有取一半，周期约少一半。'),\n dict(rule='bond_length_as_lattice_constant', value=lam / s3, plausibility=3, reason='把 C–C 键长当作晶格常数。'),\n dict(rule='angle_of_one_layer', value=A_NM / (2 * math.sin(math.radians(theta) / 4)), plausibility=2,\n reason='用单层相对参考方向的转角 θ/2 代替两层之间的转角。'),\n dict(rule='row_spacing', value=lam * s3 / 2, plausibility=2, reason='报告了 AA 行间距。'),\n dict(rule='angstrom_as_nm', value=lam * 10, plausibility=1, reason='埃当作纳米。'),\n dict(rule='second_neighbour', value=lam * s3, plausibility=2, reason='报告了次近邻 AA 距离 √3λ。'),\n dict(rule='layer_spacing_as_lattice_constant', value=0.335 / (2 * math.sin(math.radians(theta) / 2)), plausibility=2,\n reason='把层间距 0.335 nm 当作晶格常数。')]\n\n\ndef build(spec, root, seed, ability):\n ask = spec['ask']\n text_q, decimals, tol, sep, unit, want = ASK[ask]\n if want != ability:\n raise ValueError('Quantity %s is not %s' % (ask, ability))\n theta = spec['twist_deg']\n raw = (root / 'docs' / spec['asset']).read_bytes()\n if ask == 'period_from_atoms':\n text = raw.decode('utf-8')\n atoms = kit.parse_xyz(text)[1]\n measured = (layer_orientation(atoms, 3.35) - layer_orientation(atoms, 0.0) + 30) % 60 - 30\n if abs(abs(measured) - theta) > 1e-4:\n raise ValueError('Layer twist does not match the published angle')\n lam = period(theta)\n subject, fmt, input_nm, digest = ATOM_SUBJECT, dict(format='xyz', unit='angstrom'), kit.dmax(atoms) / 10, kit.sha256(raw)\n else:\n text, pts, digest = load_map(root, spec['asset'])\n lam = map_lattice(pts, theta)\n subject, fmt, input_nm = MAP_SUBJECT, dict(format='aa-site-map', unit='nm'), max(math.dist(p, q) for p in pts for q in pts)\n value, cands = candidates(ask, lam, theta)\n picked, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=decimals, tolerance=tol, min_separation=sep, seed=seed,\n context=spec['id'], lower=0, target=spec.get('target_position'),\n distractor_separation=str(float(sep) / 2))\n options, audit = kit.label_numeric(value, picked, decimals=decimals, unit=unit, seed=seed, context=spec['id'],\n correct_reason='θ = %.2f°，λ = a/(2 sin(θ/2)) = %.4f nm，A = (√3/2)λ²，n_s = 4/A。' % (theta, lam))\n key = kit.validate_numeric(options, value, decimals=decimals, tolerance=tol, min_separation=sep, unit=unit,\n distractor_separation=str(float(sep) / 2))\n return dict(question='%s %s %s' % (subject, conditions([paper_of(spec['sample'])]), text_q), scope=spec['scope'],\n inputs=[dict(name=spec['asset'].rsplit('/', 1)[1], text=text, **fmt)],\n numeric=dict(value=kit.display(value, decimals), unit=unit, decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=dict(twist_deg=theta, period_nm=lam, cell_area_nm2=area(lam), n_s_1e12=density(lam, 4), sample=spec['sample'],\n limits='刚性转角模型（无晶格弛豫、无异质应变）；实测样品常有少量应变，使莫尔周期偏离理想值。'),\n scales=dict(input_nm=input_nm, reasoning_nm=lam, reasoning_definition='莫尔周期 λ'),\n input_hashes={spec['asset']: digest})\n\n\ndef build_geometry(spec, root, seed):\n return build(spec, root, seed, 'perception')\n\n\ndef build_inference(spec, root, seed):\n return build(spec, root, seed, 'inference')\n\n\nGOALS = {'half': ('half filling of one set of spin- and valley-degenerate moiré bands occurs at a carrier density closest to %g × 10¹² cm⁻²',\n lambda lam: density(lam, 2)),\n 'full': ('the superlattice density n_s (complete filling of one set of spin- and valley-degenerate moiré bands) is closest to '\n '%g × 10¹² cm⁻²', lambda lam: density(lam, 4)),\n 'period': ('the moiré period is closest to %g nm', lambda lam: lam)}\nWRONG = {'half': [('full_filling', lambda lam: density(lam, 4), '把半满当成完全填满'),\n ('no_degeneracy', lambda lam: density(lam, 1), '漏掉自旋×谷简并'),\n ('square_cell', lambda lam: 2 / lam ** 2 * 100, '晶胞面积按 λ² 计算')],\n 'full': [('no_degeneracy', lambda lam: density(lam, 1), '漏掉自旋×谷简并'),\n ('spin_only', lambda lam: density(lam, 2), '只计自旋简并'),\n ('square_cell', lambda lam: 4 / lam ** 2 * 100, '晶胞面积按 λ² 计算')],\n 'period': [('aa_to_ab_distance', lambda lam: lam / math.sqrt(3), '把 AA–AB 距离当作周期'),\n ('second_neighbour', lambda lam: lam * math.sqrt(3), '把次近邻 AA 距离当作周期'),\n ('row_spacing', lambda lam: lam * math.sqrt(3) / 2, '把 AA 行间距当作周期')]}\n\n\ndef build_design(spec, root, seed):\n rows, inputs, hashes = [], [], {}\n for asset, (sample, theta) in zip(spec['candidates'], spec['twists']):\n text, pts, digest = load_map(root, asset)\n lam = map_lattice(pts, theta)\n rows.append(dict(sample=sample, name=asset.rsplit('/', 1)[1], lam=lam, theta=theta))\n inputs.append(dict(name=asset.rsplit('/', 1)[1], format='aa-site-map', unit='nm', text=text))\n hashes[asset] = digest\n goal, t = spec['goal'], spec['target']\n text_goal, prop = GOALS[goal]\n ranked = sorted(rows, key=lambda r: abs(prop(r['lam']) - t))\n best, runner = ranked[0], ranked[1]\n if abs(prop(runner['lam']) - t) < 1.5 * abs(prop(best['lam']) - t) or abs(prop(runner['lam']) - t) - abs(prop(best['lam']) - t) < 0.02 * t:\n raise ValueError('Winning margin too small')\n why = {}\n for rule, f, note in WRONG[goal]:\n pick = min(rows, key=lambda r: abs(f(r['lam']) - t))\n if pick is not best and pick['sample'] not in why:\n why[pick['sample']] = (rule, '%s时它最接近目标（%.3f）。' % (note, f(pick['lam'])), 3)\n for r in rows:\n if r is not best and r['sample'] not in why:\n why[r['sample']] = ('farther_from_target', '正确计算为 %.3f，离目标更远。' % prop(r['lam']), 2)\n right = '%s (%s)' % (best['sample'], best['name'])\n others = [(why[r['sample']][0], '%s (%s)' % (r['sample'], r['name']), why[r['sample']][1], why[r['sample']][2]) for r in rows if r is not best]\n order = kit.place(('correct', right, '正确计算为 %.3f，最接近目标。' % prop(best['lam']), 3), others, spec.get('target_position'),\n seed, spec['id'], key=lambda p: p[0])\n options = [dict(label=l, value=p[1]) for l, p in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [p[0] == 'correct' for p in order])\n audit = [dict(label=l, value=p[1], rule=p[0], reason=p[2], is_correct=p[0] == 'correct') for l, p in zip(kit.LABELS, order)]\n question = ('The four files list the centres of the AA-stacked regions (nm) of model twisted bilayer graphene samples (files named by '\n 'sample; each built from that sample\\'s published twist angle; rigid twist without relaxation or strain). %s You must choose '\n 'one sample such that %s. Which sample should you choose?'\n % (conditions(sorted({paper_of(r['sample']) for r in rows})), text_goal % t))\n return dict(question=question, scope=spec['scope'], inputs=inputs, numeric=None, options=options, correct_label=key,\n option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(candidates=[dict(sample=r['sample'], twist_deg=r['theta'], period_nm=r['lam'], value=prop(r['lam'])) for r in rows],\n goal=goal, target=t, design_note='设计选择：候选均为论文中的实际样品（转角为报道值），性质由模型坐标计算。',\n limits='刚性转角模型（无晶格弛豫、无异质应变）。'),\n scales=dict(input_nm=2 * 45.0, reasoning_nm=max(r['lam'] for r in rows), reasoning_definition='候选中最大的莫尔周期 λ'),\n input_hashes=hashes)\n", "task_families/paper_design.py": "\"\"\"Design questions built from a documented optimization campaign in a paper (design route 1).\n\nThe authors changed one structural feature on purpose (longer aromatic walls, bulkier portal substituents, a\nnarrower pore) and measured the resulting property for every variant. A card transcribes that measured table,\ndocs/assets/families/design/.json, checked against the full text kept locally (inputs/papers/, not in the\nrepository).\n\nThe student is given the setting, a target stated as thresholds on measured properties, and four candidates\ndescribed only by their structure (candidates.txt). The measured values stay on the reviewer side, so the\nquestion is a design choice - pick the structure that reaches the target - and not a table lookup.\n\nWhat code guarantees: every candidate has a measured value for every constrained property (the registry's\n\"four measured candidates\" rule, so \"untested\" is never scored as \"wrong\"); exactly one candidate satisfies\nall constraints; that one is the choice the paper reports; every other candidate fails a named constraint by\na stated margin; the threshold printed in the question is the one the code enforces. What it cannot: that the\nstructural descriptions are enough to reason the answer out rather than recall it. That is the L1/L4\njudgement, and the card records which candidate a naive \"more is always better\" cue would pick.\n\"\"\"\nimport json\nimport math\nimport operator\nimport re\nfrom . import kit\n\nVERSION = '0.1.0'\nOPS = {'>=': operator.ge, '>': operator.gt, '<=': operator.le, '<': operator.lt}\nLOWER_CONSTRAINTS = ('>=', '>')\nMANTISSA = re.compile(r'^\\(?([<>]?)\\s*(-?\\d+(?:\\.\\d+)?)')\nEXPONENT = re.compile(r'× 10\\^(-?\\d+)')\nMARKER_BOUND = {'': None, '>': 'lower', '<': 'upper'}\n\n\ndef parse_display(display):\n \"\"\"(bound implied by the printed inequality, value) of a display string.\n\n Covers the forms the papers print: '5 × 10^6 M^-1', '(1.07 ± 0.10) × 10^7', '> 16', '2.7 mmol g^-1'.\n The uncertainty inside the parentheses is read as text only; the significand and the power of ten are\n what must agree with the stored value.\n \"\"\"\n m = MANTISSA.match(display)\n if not m:\n raise ValueError('Display string does not begin with a number: ' + display)\n exponent = EXPONENT.search(display)\n value = float(m.group(2)) * (10 ** int(exponent.group(1)) if exponent else 1)\n return MARKER_BOUND[m.group(1)], value\n\n\ndef shown_value(display):\n bound, value = parse_display(display)\n if bound is not None:\n raise ValueError('A threshold carries its direction in \"op\", not in the printed number: ' + display)\n return value\n\n\ndef load(root, rel):\n raw = (root / 'docs' / rel).read_bytes()\n card = json.loads(raw.decode('utf-8'))\n if card.get('kind') != 'design_card' or card.get('family') != 'design_choice':\n raise ValueError('Not a design card: ' + rel)\n return card, raw\n\n\ndef decide(op, value, threshold, bound):\n \"\"\"Compare a measured value with a threshold; a one-sided bound may only settle what it can settle.\n\n A value recorded as a lower bound ('> 16' in the paper) proves that a lower-bound target is met, and that\n an upper-bound target is missed, but never the opposite: that is refused rather than guessed.\n \"\"\"\n ok = OPS[op](value, threshold)\n if bound is None:\n return ok\n if bound not in ('lower', 'upper'):\n raise ValueError('Unknown bound ' + bound)\n settles = ok if (bound == 'lower') == (op in LOWER_CONSTRAINTS) else not ok\n if not settles:\n raise ValueError('A %s bound cannot settle the constraint %s %s' % (bound, op, threshold))\n return ok\n\n\ndef measured(candidate, name):\n entry = candidate['measured'].get(name)\n if entry is None:\n raise ValueError('Candidate %s has no measured %s (all four candidates must be measured)'\n % (candidate['id'], name))\n if not entry.get('locator'):\n raise ValueError('Measured %s of %s has no place in the paper' % (name, candidate['id']))\n bound, value = parse_display(entry['display'])\n if bound != entry.get('bound') or not math.isclose(value, float(entry['value']), rel_tol=1e-12):\n raise ValueError('Measured %s of %s is not stored as the paper prints it' % (name, candidate['id']))\n return value, bound\n\n\ndef value_of(card, candidate, name):\n \"\"\"A measured property, or one derived from measured ones (a selectivity ratio).\"\"\"\n if name in card.get('derived', {}):\n top, bottom = (measured(candidate, k) for k in card['derived'][name]['ratio'])\n if top[1] or bottom[1]:\n raise ValueError('A derived ratio needs exact measured values, not bounds')\n return top[0] / bottom[0], None\n return measured(candidate, name)\n\n\ndef evaluate(card):\n \"\"\"For each candidate: the constraints it fails. Also checks the stated margin to every threshold.\"\"\"\n failures = {}\n for c in card['candidates']:\n bad = []\n for con in card['constraints']:\n value, bound = value_of(card, c, con['property'])\n threshold, margin = float(con['value']), float(con.get('margin', card['margin']))\n if threshold == 0 or not (value / threshold >= margin or value / threshold <= 1 / margin):\n raise ValueError('Candidate %s sits within the margin of the %s threshold' % (c['id'], con['key']))\n if not decide(con['op'], value, threshold, bound):\n bad.append(con['key'])\n failures[c['id']] = bad\n return failures\n\n\ndef candidate_lines(card):\n \"\"\"What the student sees: one line per candidate, ordered by candidate id, never by the answer.\"\"\"\n return ''.join('%s: %s — %s\\n' % (c['id'], c['name'], c['geometry'])\n for c in sorted(card['candidates'], key=lambda c: c['id']))\n\n\ndef question(card):\n targets = '; '.join('(%s) %s' % (con['key'], con['text']) for con in card['constraints'])\n return ('%s %s The attached candidates.txt describes four candidate structures, all of them prepared and '\n 'measured in %s. The candidate must satisfy: %s. Exactly one of the four does so in the measured '\n 'data, which is not shown to you. %s'\n % (card['setting'], card['goal'], card['short_citation'], targets, card['ask']))\n\n\ndef build(spec, root, seed):\n card, raw = load(root, spec['asset'])\n if len(card['candidates']) != 4 or len({c['id'] for c in card['candidates']}) != 4:\n raise ValueError('A design card needs exactly four distinct candidates')\n if len({c['geometry'] for c in card['candidates']}) != 4:\n raise ValueError('Candidates must be distinguishable by their structure')\n if len({con['key'] for con in card['constraints']}) != len(card['constraints']):\n raise ValueError('Constraint keys must be distinct')\n for con in card['constraints']:\n if con['op'] not in OPS:\n raise ValueError('Unknown comparison ' + con['op'])\n if con['display'] not in con['text'] or shown_value(con['display']) != float(con['value']):\n raise ValueError('Threshold %s is not printed in the target as stored' % con['key'])\n failures = evaluate(card)\n winners = [c for c in card['candidates'] if not failures[c['id']]]\n if len(winners) != 1:\n raise ValueError('%d candidates meet the target (need exactly 1)' % len(winners))\n best = winners[0]\n if best['id'] != card['paper_choice'] or best['rule'] != 'correct':\n raise ValueError('The candidate that meets the target is not the one the paper chose')\n label = lambda c: '%s: %s' % (c['id'], c['name'])\n correct = ('correct', label(best), '实测值满足全部目标约束，且是原文选定的结构（%s）。' % card['paper_choice_locator'], 3)\n others = []\n for c in card['candidates']:\n if c is best:\n continue\n if c['rule'] == 'correct':\n raise ValueError('Only the paper choice may carry the rule \"correct\"')\n others.append((c['rule'], label(c), '不满足约束 %s：%s' % ('、'.join(failures[c['id']]), c['reason']),\n c.get('plausibility', 3)))\n order = kit.place(correct, others, spec.get('target_position'), seed, spec['id'], key=lambda x: x[1])\n options = [dict(label=l, value=x[1]) for l, x in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [x[0] == 'correct' for x in order])\n audit = [dict(label=l, value=x[1], rule=x[0], reason=x[2], is_correct=x[0] == 'correct', plausibility=x[3])\n for l, x in zip(kit.LABELS, order)]\n s = card['scale']\n return dict(\n question=question(card), scope=spec['scope'], numeric=None, options=options, correct_label=key,\n inputs=[dict(name='candidates.txt', format='text', unit='结构描述，无单位', text=candidate_lines(card))],\n option_audit=audit, excluded_candidates=[], rank=None,\n option_order='候选按 id 排序写入附件；正确项按批次目标位置插入选项，附件顺序与答案无关',\n checks=dict(card=card['id'], paper_choice=card['paper_choice'], failures=failures, margin=card['margin'],\n measured={c['id']: {k: v['display'] for k, v in c['measured'].items()} for c in card['candidates']},\n locators={c['id']: {k: v['locator'] for k, v in c['measured'].items()} for c in card['candidates']},\n naive_cue=card.get('naive_cue'), notes=card.get('notes', []),\n limits='程序保证：四个候选都有实测值、恰好一个满足全部约束、该候选即原文选定者、题干印出的阈值就是代码执行的阈值。'\n '程序不能保证：所给结构描述足以推出答案而非靠记忆，也不能保证描述忠于原文——须对照原文位置人工核对（L1），难度由 L4 判定。'),\n scales=dict(input_nm=s['input_nm'], reasoning_nm=s['reasoning_nm'], reasoning_definition=s['definition']),\n input_hashes={spec['asset']: kit.sha256(raw)})\n", "task_families/photonic.py": "\"\"\"Colloidal (opal) photonic crystals (materials, 100-1000 nm): paper-parameter models.\n\nInputs are the touching-sphere FCC crystallites built by tools/build_opal_assets.py from published sphere\ndiameters (polystyrene series of Gazmeh et al., Sci. Rep. 2025; silica opal of Fookes et al., Sensors 2023).\nEvery question concerns the lattice period (sphere diameter, close-packed plane spacing, cell edge) or the\nvisible/near-infrared Bragg reflection it produces, all between about 170 and 900 nm.\nAnswers are computed from the coordinates as written and cross-checked against the published diameter.\n\"\"\"\nimport math\nfrom . import kit\nfrom .superlattice import shells, centre_index, numeric_candidates\n\nVERSION = '0.1.0'\nFILL = math.pi / (3 * math.sqrt(2)) # touching spheres on an FCC lattice\n\n\ndef load(root, asset):\n raw = (root / 'docs' / asset).read_bytes()\n text = raw.decode('utf-8')\n lines = text.splitlines()\n rows = [l.split() for l in lines[2:] if l.strip()]\n if int(lines[0]) != len(rows) or any(len(r) != 4 or r[0] != 'sphere' for r in rows):\n raise ValueError('Expected count, comment and \"sphere x y z\" rows')\n return text, [tuple(float(v) for v in r[1:]) for r in rows], kit.sha256(raw)\n\n\ndef lattice(points, diameter):\n groups = shells(points, centre_index(points))\n (d1, g1), (d2, g2) = groups[0], groups[1]\n if len(g1) != 12 or len(g2) != 6 or abs(d2 / d1 - math.sqrt(2)) > 1e-5:\n raise ValueError('Not a touching-sphere FCC environment')\n if abs(d1 - diameter) > 1e-4:\n raise ValueError('Sphere spacing does not match the published diameter')\n return dict(nn=d1, a=d2, d111=d2 / math.sqrt(3))\n\n\ndef n_eff(spec):\n if spec.get('n_eff'):\n return spec['n_eff']\n return math.sqrt(FILL * spec['n_sphere'] ** 2 + (1 - FILL) * spec['n_medium'] ** 2)\n\n\ndef peak(d111, n, theta_deg):\n return 2 * d111 * math.sqrt(n * n - math.sin(math.radians(theta_deg)) ** 2)\n\n\ndef optics_text(spec):\n if spec.get('n_eff'):\n return 'Model the film as this lattice with its close-packed planes parallel to the film surface, and use an effective ' \\\n 'refractive index of %.2f for the film.' % spec['n_eff']\n return ('Model the film as this lattice with its close-packed planes parallel to the film surface. The spheres have refractive '\n 'index %.2f and the voids are filled with a medium of refractive index %.2f; take the effective index from the '\n 'volume-weighted average of the squared refractive indices (n_eff² = Σ f_i n_i²), using the sphere volume fraction '\n 'of this packing.' % (spec['n_sphere'], spec['n_medium']))\n\n\nPAPERS = {'polystyrene': 'Gazmeh et al. (Sci. Rep. 2025, Table 3; field-emission SEM)', 'silica': 'Fookes et al. (Sensors 2023; SEM)'}\n\n\ndef conditions(material):\n return ('Model conditions: the only measured input is the sphere diameter reported by %s; the spheres are identical (no size '\n 'dispersion), touch their neighbours and sit on an ideal close-packed lattice without stacking faults, vacancies or cracks, '\n 'which is the idealization behind the paper\\'s Bragg-law estimate of the reflection peak. Each crystallite is a finite cut of '\n '177 spheres in an arbitrary orientation.' % PAPERS[material])\n\n\ndef subject(spec):\n return ('The file lists the sphere centres (nm) of a model %s opal crystallite built from a published sphere diameter; '\n 'neighbouring spheres touch. %s' % (spec['material'], conditions(spec['material'])))\n\n\nPERCEPTION = {'diameter': 'What is the sphere diameter, in nm?',\n 'd111': 'What is the spacing between adjacent close-packed (most densely populated) planes of sphere centres, in nm?',\n 'cell_edge': 'What is the edge length of the conventional cubic unit cell of the sphere lattice, in nm?'}\n\n\ndef result(spec, text, question, value, cands, decimals, tol, sep, unit, seed, reason, checks, input_nm, reasoning_nm, digest):\n picked, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=decimals, tolerance=tol, min_separation=sep, seed=seed,\n context=spec['id'], lower=0, target=spec.get('target_position'),\n distractor_separation=str(float(sep) / 2))\n options, audit = kit.label_numeric(value, picked, decimals=decimals, unit=unit, seed=seed, context=spec['id'], correct_reason=reason)\n key = kit.validate_numeric(options, value, decimals=decimals, tolerance=tol, min_separation=sep, unit=unit,\n distractor_separation=str(float(sep) / 2))\n return dict(question=question, scope=spec['scope'],\n inputs=[dict(name=spec['asset'].rsplit('/', 1)[1], format='sphere-centres', unit='nm', text=text)],\n numeric=dict(value=kit.display(value, decimals), unit=unit, decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=checks, scales=dict(input_nm=input_nm, reasoning_nm=reasoning_nm, reasoning_definition='晶格周期：常规晶胞边长 a'),\n input_hashes={spec['asset']: digest})\n\n\ndef build_geometry(spec, root, seed):\n text, pts, digest = load(root, spec['asset'])\n lat = lattice(pts, spec['diameter_nm'])\n a, d = lat['a'], lat['nn']\n if spec['ask'] == 'diameter':\n value, cands = d, [dict(rule='cell_edge', value=a, plausibility=3, reason='报告了常规晶胞边长（次近邻距离）。'),\n dict(rule='radius', value=d / 2, plausibility=3, reason='报告了半径。'),\n dict(rule='d111', value=a / math.sqrt(3), plausibility=2, reason='报告了密排面间距。'),\n dict(rule='half_cell_edge', value=a / 2, plausibility=2, reason='取晶胞边长的一半。'),\n dict(rule='face_diagonal', value=a * math.sqrt(2), plausibility=1, reason='报告了面对角线（2D）。')]\n else:\n value, cands = numeric_candidates(spec['ask'], a, d, None)\n checks = dict(spheres=len(pts), diameter_nm=d, a_nm=a, published_diameter_nm=spec['diameter_nm'], sample=spec['sample'],\n limits='按论文球径构建的理想接触球 FCC 模型，不含尺寸分布与堆垛缺陷。')\n return result(spec, text, '%s %s' % (subject(spec), PERCEPTION[spec['ask']]), value, cands, 1, '0.05', '3.0', 'nm', seed,\n '由坐标：12 个最近邻在 %.4f nm（= 球径），6 个次近邻在 a = %.4f nm。' % (d, a), checks, kit.dmax(pts), a, digest)\n\n\ndef build_bragg(spec, root, seed):\n text, pts, digest = load(root, spec['asset'])\n lat = lattice(pts, spec['diameter_nm'])\n d111, D, n = lat['d111'], lat['nn'], n_eff(spec)\n theta = spec.get('theta_deg', 0)\n s2 = math.sin(math.radians(theta)) ** 2\n if spec['ask'] == 'peak':\n value = peak(d111, n, theta)\n cands = [dict(rule='diameter_as_spacing', value=peak(D, n, theta), plausibility=3, reason='把球径当作密排面间距。'),\n dict(rule='no_factor_two', value=value / 2, plausibility=2, reason='Bragg 条件漏掉因子 2。'),\n dict(rule='d200_planes', value=peak(lat['a'] / 2, n, theta), plausibility=2, reason='用 (200) 面间距 a/2。'),\n dict(rule='cell_edge_as_spacing', value=peak(lat['a'], n, theta), plausibility=2, reason='把常规晶胞边长当作面间距。')]\n if spec.get('n_eff'):\n cands += [dict(rule='no_refraction', value=2 * d111 * n * math.cos(math.radians(theta)), plausibility=3,\n reason='用 2 d n cosθ，忽略了入射光在薄膜表面的折射（应为 √(n²−sin²θ)）。'),\n dict(rule='ignore_angle', value=peak(d111, n, 0), plausibility=2, reason='忽略入射角，按正入射计算。'),\n dict(rule='angle_from_surface', value=2 * d111 * math.sqrt(n * n - math.cos(math.radians(theta)) ** 2),\n plausibility=2, reason='把入射角当作与表面的夹角。'),\n dict(rule='sin_not_squared', value=2 * d111 * math.sqrt(n * n - math.sin(math.radians(theta))), plausibility=1,\n reason='sinθ 未平方。')]\n else:\n ns, nm = spec['n_sphere'], spec['n_medium']\n cands += [dict(rule='linear_index_average', value=peak(d111, FILL * ns + (1 - FILL) * nm, theta), plausibility=3,\n reason='对折射率本身而非其平方做体积平均。'),\n dict(rule='no_index', value=peak(d111, 1.0, theta), plausibility=2, reason='忽略折射率（取 n = 1）。'),\n dict(rule='sphere_index', value=peak(d111, ns, theta), plausibility=2, reason='用球的折射率代替有效折射率。'),\n dict(rule='voids_as_air', value=peak(d111, math.sqrt(FILL * ns * ns + (1 - FILL)), theta) if nm != 1 else None,\n plausibility=3, reason='没有把空隙中的介质折射率代入（仍按空气）。'),\n dict(rule='wrong_fill_fraction', value=peak(d111, math.sqrt(0.5 * ns * ns + 0.5 * nm * nm), theta), plausibility=1,\n reason='体积分数按 1:1 估计。')]\n question = ('%s %s %s What is the vacuum wavelength, in nm, of the first-order Bragg reflection from the close-packed planes?'\n % (subject(spec), optics_text(spec),\n 'Light is incident from air at %g° from the film normal.' % theta if theta else 'Light is incident along the film normal.'))\n decimals, tol, sep, unit = 1, '0.05', '5.0', 'nm'\n reason = 'λ = 2 d111 √(n_eff² − sin²θ)，d111 = %.4f nm，n_eff = %.5f。' % (d111, n)\n else:\n lam = spec['target_nm']\n s = n * n - (lam / (2 * d111)) ** 2\n if not 0 < s < 1:\n raise ValueError('Target wavelength not reachable at any angle')\n value = math.degrees(math.asin(math.sqrt(s)))\n c = lam / (2 * d111 * n)\n cands = [dict(rule='no_refraction', value=math.degrees(math.acos(c)) if c <= 1 else None, plausibility=3,\n reason='用 λ = 2 d n cosθ 反解，忽略折射。'),\n dict(rule='from_surface', value=90 - value, plausibility=2, reason='报告了与薄膜表面的夹角。'),\n dict(rule='diameter_as_spacing', value=math.degrees(math.asin(math.sqrt(n * n - (lam / (2 * D)) ** 2)))\n if 0 < n * n - (lam / (2 * D)) ** 2 < 1 else None, plausibility=3, reason='把球径当作密排面间距。'),\n dict(rule='sin_not_squared', value=math.degrees(math.asin(s)), plausibility=2, reason='解出 sinθ 时未开方。'),\n dict(rule='refraction_angle_inside', value=math.degrees(math.asin(math.sqrt(s) / n)), plausibility=2,\n reason='报告了膜内的折射角而非空气中的入射角。')]\n question = ('%s %s At what angle of incidence from the film normal, in degrees (light incident from air), does the first-order '\n 'Bragg reflection from the close-packed planes occur at a vacuum wavelength of %g nm?' % (subject(spec), optics_text(spec), lam))\n decimals, tol, sep, unit = 1, '0.05', '1.0', 'degree'\n reason = 'sin²θ = n_eff² − (λ/2d111)²，d111 = %.4f nm，n_eff = %.3f。' % (d111, n)\n checks = dict(spheres=len(pts), d111_nm=d111, n_eff=n, theta_deg=theta, fill_fraction=FILL, sample=spec['sample'],\n measured_peak_nm=spec.get('measured_peak_nm'), paper_expected_nm=spec.get('paper_expected_nm'),\n limits='理想 FCC 接触球与有效介质近似；实测峰受尺寸分布、缺陷与多面衍射影响，审核侧附实测值供比较。')\n return result(spec, text, question, value, cands, decimals, tol, sep, unit, seed, reason, checks, kit.dmax(pts), lat['a'], digest)\n\n\ndef build_design(spec, root, seed):\n rows, inputs, hashes = [], [], {}\n for asset, (sample, diameter) in zip(spec['candidates'], spec['diameters']):\n text, pts, digest = load(root, asset)\n lat = lattice(pts, diameter)\n name = asset.rsplit('/', 1)[1]\n ns, nm = spec['n_sphere'], spec['n_medium']\n n = math.sqrt(FILL * ns * ns + (1 - FILL) * nm * nm)\n rows.append(dict(sample=sample, name=name, D=lat['nn'], a=lat['a'], lam=peak(lat['d111'], n, 0),\n wrong=dict(diameter_as_spacing=peak(lat['nn'], n, 0), no_index=peak(lat['d111'], 1.0, 0),\n linear_index_average=peak(lat['d111'], FILL * ns + (1 - FILL) * nm, 0),\n sphere_index=peak(lat['d111'], ns, 0)), extent=kit.dmax(pts)))\n inputs.append(dict(name=name, format='sphere-centres', unit='nm', text=text))\n hashes[asset] = digest\n t, goal = spec['target_nm'], spec['goal']\n notes = dict(diameter_as_spacing='把球径当作密排面间距', no_index='忽略折射率', linear_index_average='对折射率本身做体积平均',\n sphere_index='用球的折射率代替有效折射率')\n why = {}\n if goal == 'closest':\n ranked = sorted(rows, key=lambda r: abs(r['lam'] - t))\n best, runner = ranked[0], ranked[1]\n if abs(runner['lam'] - t) < 1.5 * abs(best['lam'] - t) or abs(runner['lam'] - t) - abs(best['lam'] - t) < 10:\n raise ValueError('Winning margin too small')\n for rule in notes:\n pick = min(rows, key=lambda r: abs(r['wrong'][rule] - t))\n if pick is not best and pick['sample'] not in why:\n why[pick['sample']] = (rule, '%s时它的反射（%.1f nm）最接近目标。' % (notes[rule], pick['wrong'][rule]), 3)\n for r in rows:\n if r is not best and r['sample'] not in why:\n why[r['sample']] = ('farther_from_target', '正确模型下反射在 %.1f nm，离目标更远。' % r['lam'], 2)\n goal_text = 'its first-order normal-incidence Bragg reflection from the close-packed planes is closest to %g nm' % t\n reason_ok = '正确模型下反射在 %.1f nm，最接近目标。' % best['lam']\n else:\n ok = [r for r in rows if r['lam'] < t]\n if not ok:\n raise ValueError('No candidate meets the constraint')\n best = max(ok, key=lambda r: r['D'])\n if min(abs(r['lam'] - t) for r in rows) < 10:\n raise ValueError('A candidate sits too close to the constraint')\n for r in rows:\n if r is best:\n continue\n if r['lam'] >= t:\n fooled = [rule for rule in notes if r['wrong'][rule] < t]\n why[r['sample']] = (('passes_if_' + fooled[0]) if fooled else 'violates_limit',\n '反射在 %.1f nm，超出上限%s。' % (r['lam'], '；若%s会误判为满足' % notes[fooled[0]] if fooled else ''),\n 3 if fooled else 2)\n else:\n why[r['sample']] = ('satisfies_but_smaller', '反射在 %.1f nm 满足上限，但球径 %.2f nm 不是最大。' % (r['lam'], r['D']), 2)\n goal_text = 'the spheres are as large as possible while its first-order normal-incidence Bragg reflection from the ' \\\n 'close-packed planes stays below %g nm' % t\n reason_ok = '满足上限的样品中球径最大（%.2f nm，反射 %.1f nm）。' % (best['D'], best['lam'])\n right = '%s (%s)' % (best['sample'], best['name'])\n others = [(why[r['sample']][0], '%s (%s)' % (r['sample'], r['name']), why[r['sample']][1], why[r['sample']][2]) for r in rows if r is not best]\n order = kit.place(('correct', right, reason_ok, 3), others, spec.get('target_position'), seed, spec['id'], key=lambda p: p[0])\n options = [dict(label=l, value=p[1]) for l, p in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [p[0] == 'correct' for p in order])\n audit = [dict(label=l, value=p[1], rule=p[0], reason=p[2], is_correct=p[0] == 'correct') for l, p in zip(kit.LABELS, order)]\n question = ('The four files list the sphere centres (nm) of model opal crystallites made from four different polystyrene sphere '\n 'batches (files named by sample; each built from that sample\\'s published sphere diameter; neighbouring spheres touch). '\n '%s %s You must choose one sample for a new film such that %s. Which sample should you choose?'\n % (conditions('polystyrene'), optics_text(spec), goal_text))\n return dict(question=question, scope=spec['scope'], inputs=inputs, numeric=None, options=options, correct_label=key,\n option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(candidates=[{k: r[k] for k in ('sample', 'D', 'a', 'lam')} for r in rows], goal=goal, target_nm=t,\n measured_peaks_nm=spec.get('measured_peaks_nm'),\n design_note='设计选择：四个候选均为论文实际合成的样品，性质由模型坐标计算。',\n limits='理想 FCC 接触球与有效介质近似。'),\n scales=dict(input_nm=max(r['extent'] for r in rows), reasoning_nm=max(r['a'] for r in rows),\n reasoning_definition='晶格周期：候选中最大的常规晶胞边长 a'),\n input_hashes=hashes)\n", "task_families/protein_design.py": "\"\"\"Protein design choices with computed geometric evidence (biology 0.1-1 and 1-10 nm).\n\ndisulfide_design (0.1-1 nm): choose the one residue pair (of four) that meets stated disulfide-engineering\n screening windows for the Cα–Cα and Cβ–Cβ distances; every other pair misses a window by a margin.\nfret_design (1-10 nm): choose the labelling-site pair (of four) whose point-dye FRET efficiency for a stated R0\n is closest to a target; the winner must lead clearly.\nInputs are ATOM records of the residues involved, copied unchanged from the PDB entry.\n\"\"\"\nimport math\nfrom . import kit\nfrom .local_geometry import read_pdb_residues\n\nVERSION = '0.1.0'\nCA_WINDOW = (4.4, 6.8)\nCB_WINDOW = (3.45, 4.50)\nMARGIN = 0.2 # angstrom: failing pairs miss a window by at least this much\n\n\ndef excerpt(spec, root, numbers):\n raw = (root / 'docs' / spec['asset']).read_bytes()\n residues, order, altloc = read_pdb_residues(raw.decode('utf-8'), spec['chain'])\n if any(n not in residues for n in numbers) or altloc & set(numbers):\n raise ValueError('Residue missing or has alternate locations')\n text = '\\n'.join(line for n in sorted(set(numbers)) for line in residues[n]['lines']) + '\\nEND\\n'\n return residues, text, kit.sha256(raw)\n\n\ndef name(res, n):\n return '%s%d' % (res[n]['name'].strip().title(), n)\n\n\ndef finish(spec, seed, correct, others, reason, question, text, digest, checks, reasoning_nm, definition, pdb):\n order = kit.place(('correct', correct, reason, 3), others, spec.get('target_position'), seed, spec['id'], key=lambda p: p[0])\n options = [dict(label=l, value=p[1]) for l, p in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [p[0] == 'correct' for p in order])\n audit = [dict(label=l, value=p[1], rule=p[0], reason=p[2], is_correct=p[0] == 'correct') for l, p in zip(kit.LABELS, order)]\n return dict(question=question, scope=spec['scope'],\n inputs=[dict(name='%s-%s-design-excerpt.pdb' % (pdb, spec['id'].split('-')[-1]), format='pdb-excerpt', unit='angstrom', text=text)],\n numeric=None, options=options, correct_label=key, option_audit=audit, excluded_candidates=[], rank=None, checks=checks,\n scales=dict(input_nm=reasoning_nm, reasoning_nm=reasoning_nm, reasoning_definition=definition), input_hashes={spec['asset']: digest})\n\n\ndef build_disulfide(spec, root, seed):\n pairs = [tuple(p) for p in spec['pairs']]\n residues, text, digest = excerpt(spec, root, [n for p in pairs for n in p])\n rows = []\n for i, j in pairs:\n if residues[i]['name'] in ('CYS', 'GLY') or residues[j]['name'] in ('CYS', 'GLY') or abs(i - j) < 3:\n raise ValueError('Pairs must be non-Cys, non-Gly and at least three residues apart')\n a, b = residues[i]['atoms'], residues[j]['atoms']\n dca, dcb = math.dist(a['CA'], b['CA']), math.dist(a['CB'], b['CB'])\n miss_ca = max(CA_WINDOW[0] - dca, dca - CA_WINDOW[1], 0)\n miss_cb = max(CB_WINDOW[0] - dcb, dcb - CB_WINDOW[1], 0)\n rows.append(dict(pair=(i, j), label='%s–%s' % (name(residues, i), name(residues, j)), dca=dca, dcb=dcb, miss_ca=miss_ca, miss_cb=miss_cb))\n ok = [r for r in rows if r['miss_ca'] == 0 and r['miss_cb'] == 0]\n if len(ok) != 1:\n raise ValueError('Exactly one pair must meet both windows')\n if any(0 < max(r['miss_ca'], r['miss_cb']) < MARGIN for r in rows if r is not ok[0]):\n raise ValueError('A failing pair sits too close to a window')\n others = []\n for r in rows:\n if r is ok[0]:\n continue\n if r['miss_ca'] == 0:\n others.append(('calpha_only', r['label'], 'Cα–Cα %.2f Å 在窗口内，但 Cβ–Cβ %.2f Å 不在 3.45–4.50 Å（只看 Cα 会误选）。' % (r['dca'], r['dcb']), 3))\n elif r['miss_cb'] == 0:\n others.append(('cbeta_only', r['label'], 'Cβ–Cβ %.2f Å 在窗口内，但 Cα–Cα %.2f Å 不在 4.4–6.8 Å（只看 Cβ 会误选）。' % (r['dcb'], r['dca']), 3))\n else:\n others.append(('both_out', r['label'], 'Cα–Cα %.2f Å、Cβ–Cβ %.2f Å 均不在窗口内。' % (r['dca'], r['dcb']), 2))\n w = ok[0]\n question = ('The excerpt contains the ATOM records of the %d residues involved, from chain %s of PDB entry %s (%s), copied unchanged (angstrom). '\n 'To engineer a new disulfide bond, both residues of one pair will be mutated to cysteine. Use these screening windows: '\n 'Cα–Cα distance between 4.4 and 6.8 Å and Cβ–Cβ distance between 3.45 and 4.50 Å (both inclusive). Exactly one of the '\n 'four candidate pairs meets both windows. Which pair should you mutate?' % (len({n for p in pairs for n in p}), spec['chain'], spec['pdb'], spec['context']))\n return finish(spec, seed, w['label'], others, 'Cα–Cα %.2f Å，Cβ–Cβ %.2f Å，两项均在窗口内。' % (w['dca'], w['dcb']), question, text, digest,\n dict(pairs=[{k: r[k] for k in ('label', 'dca', 'dcb', 'miss_ca', 'miss_cb')} for r in rows], windows=dict(CA=CA_WINDOW, CB=CB_WINDOW),\n design_note='设计选择：蛋白工程中筛选可引入二硫键的位点；证据为计算的几何距离。',\n limits='只用几何窗口筛选；不评估二面角、应变能或对折叠稳定性的实际影响。'),\n max(r['dca'] for r in rows) / 10, '候选残基对中最大的 Cα–Cα 距离', spec['pdb'])\n\n\ndef efficiency(r, r0, power=6):\n return 1 / (1 + (r / r0) ** power)\n\n\ndef build_fret(spec, root, seed):\n pairs = [tuple(p) for p in spec['pairs']]\n atom, r0, t = spec['atom'], spec['r0_nm'], spec['target']\n residues, text, digest = excerpt(spec, root, [n for p in pairs for n in p])\n rows = []\n for i, j in pairs:\n r = math.dist(residues[i]['atoms'][atom], residues[j]['atoms'][atom]) / 10\n rows.append(dict(label='%s–%s' % (name(residues, i), name(residues, j)), r=r, E=efficiency(r, r0),\n wrong=dict(complement=1 - efficiency(r, r0), inverse_square=efficiency(r, r0, 2), angstrom_as_nm=efficiency(r * 10, r0 * 10 / 10))))\n if any(not 1.0 <= x['r'] < 10 for x in rows):\n raise ValueError('Label distances must lie in the 1-10 nm cell')\n ranked = sorted(rows, key=lambda x: abs(x['E'] - t))\n best, runner = ranked[0], ranked[1]\n if abs(runner['E'] - t) < 1.5 * abs(best['E'] - t) or abs(runner['E'] - t) - abs(best['E'] - t) < 0.05:\n raise ValueError('Winning margin too small')\n notes = dict(complement='把效率算成 1 − E', inverse_square='把 r⁶ 写成 r²')\n why = {}\n for rule in notes:\n pick = min(rows, key=lambda x: abs(x['wrong'][rule] - t))\n if pick is not best and pick['label'] not in why:\n why[pick['label']] = (rule, '%s时它最接近目标（%.3f）。' % (notes[rule], pick['wrong'][rule]), 3)\n for x in rows:\n if x is not best and x['label'] not in why:\n why[x['label']] = ('farther_from_target', 'r = %.2f nm，E = %.3f，离目标更远。' % (x['r'], x['E']), 2)\n others = [(why[x['label']][0], x['label'], why[x['label']][1], why[x['label']][2]) for x in rows if x is not best]\n kind = 'nucleotide' if spec.get('nucleic') else 'residue'\n question = ('The excerpt contains the ATOM records of the %d %ss involved, from chain %s of PDB entry %s (%s), copied unchanged (angstrom). You will '\n 'attach a donor and an acceptor dye to one of the four candidate pairs; treat each dye as a point at the %s atom of its %s, '\n 'with Förster radius R0 = %.1f nm and the standard point-dipole Förster law. You want a steady-state FRET efficiency as close '\n 'as possible to %.2f. Which pair should you label?' % (len({n for p in pairs for n in p}), kind, spec['chain'], spec['pdb'], spec['context'], atom, kind, r0, t))\n return finish(spec, seed, best['label'], others, 'r = %.2f nm，E = %.3f，最接近目标。' % (best['r'], best['E']), question, text, digest,\n dict(pairs=[{k: x[k] for k in ('label', 'r', 'E')} for x in rows], r0_nm=r0, target=t, atom=atom,\n design_note='设计选择：按目标效率选择标记位点（推断的逆问题）；证据为计算的距离与 Förster 定律。',\n limits='点偶极、取向因子已含于 R0；不含染料连接臂长度与构象涨落。'),\n max(x['r'] for x in rows), '候选标记对中最大的点间距离', spec['pdb'])\n", "task_families/quantum_dot.py": "\"\"\"CdSe quantum dots (quantum, 1-10 nm): size-dependent optics from the Yu et al. (2003) empirical curves.\n\nInputs are model zinc-blende nanocrystals (tools/build_qdot_assets.py). The question states the published\nsizing polynomial and extinction law and defines the size as the largest atom-atom distance, so the answer is\nfixed by the coordinates: invert D(lambda) for the first excitonic peak, evaluate eps = 5857 D^2.65, derive a\nconcentration from an absorbance, or choose the particle that meets an optical target (design).\n\"\"\"\nimport itertools\nimport math\nimport numpy as np\nfrom . import kit\n\nVERSION = '0.1.0'\nCOEF = (1.6122e-9, -2.6575e-6, 1.6242e-3, -0.4277, 41.57)\nLO, HI = 400.0, 700.0\nCURVE = ('Use the empirical CdSe sizing curve of Yu et al. (Chem. Mater. 2003): D = 1.6122e-9·λ⁴ − 2.6575e-6·λ³ + 1.6242e-3·λ² − '\n '0.4277·λ + 41.57, with D the particle diameter in nm and λ the wavelength of the first excitonic absorption peak in nm '\n '(valid for 400–700 nm), and its extinction law ε = 5857·D^2.65 M⁻¹ cm⁻¹ at that peak. Take D as the largest distance '\n 'between any two atoms of the supplied nanocrystal.')\nSUBJECT = 'The XYZ file lists every atom of a model zinc-blende CdSe nanocrystal (no ligands; angstrom).'\nCONDITIONS = ('Model conditions: the nanocrystal is an ideal spherical cut from bulk zinc-blende CdSe (assumed lattice constant 6.08 Å) '\n 'without ligands, surface relaxation or shape anisotropy; the empirical curves above were calibrated by Yu et al. on real '\n 'nanocrystals whose sizes were measured by TEM, and are applied here to this ideal particle.')\n\n\ndef diameter_curve(lam):\n return sum(c * lam ** (4 - i) for i, c in enumerate(COEF))\n\n\ndef peak(d):\n \"\"\"First excitonic peak for diameter d (nm): bisection on the monotonic 400-700 nm branch.\"\"\"\n if not diameter_curve(LO) < d < diameter_curve(HI):\n return None\n lo, hi = LO, HI\n for _ in range(80):\n mid = (lo + hi) / 2\n lo, hi = (mid, hi) if diameter_curve(mid) < d else (lo, mid)\n return (lo + hi) / 2\n\n\ndef eps(d):\n return 5857 * d ** 2.65\n\n\ndef load(root, asset):\n raw = (root / 'docs' / asset).read_bytes()\n text = raw.decode('utf-8')\n pts = kit.parse_xyz(text)[1]\n return text, pts, kit.sha256(raw)\n\n\ndef sizes(pts):\n a = np.asarray(pts)\n dmax = max(float(np.sqrt(((a[i:i + 500, None, :] - a[None, :, :]) ** 2).sum(axis=2)).max()) for i in range(0, len(a), 500)) / 10\n if abs(dmax - kit.dmax(pts) / 10) > 1e-9:\n raise ValueError('Dmax implementations disagree')\n c = a.mean(axis=0)\n r = np.sqrt(((a - c) ** 2).sum(axis=1))\n span = a.max(axis=0) - a.min(axis=0)\n return dict(D=dmax, R=dmax / 2, rg=float(np.sqrt((r ** 2).mean())) / 10, box=float(np.sqrt((span ** 2).sum())) / 10)\n\n\ndef build(spec, root, seed):\n text, pts, digest = load(root, spec['asset'])\n s = sizes(pts)\n ask = spec['ask']\n wrong_sizes = [('bounding_box_diagonal', s['box'], 3, '用包围盒对角线代替最大原子间距。'),\n ('two_rg', 2 * s['rg'], 2, '用 2 倍回转半径代替直径。'),\n ('radius_as_diameter', s['R'], 2, '把半径当作直径代入。')]\n if ask == 'peak':\n value = peak(s['D'])\n cands = [dict(rule=r, value=peak(x), plausibility=p, reason=why) for r, x, p, why in wrong_sizes]\n cands.append(dict(rule='diameter_in_angstrom', value=peak(s['D'] * 10), plausibility=1, reason='D 用 Å 代入（超出曲线范围）。'))\n text_q, decimals, tol, sep, unit = 'At what wavelength, in nm, is its first excitonic absorption peak?', 1, '0.05', '3.0', 'nm'\n reason = 'D = %.4f nm，反解 D(λ) 得 λ = %.2f nm。' % (s['D'], value)\n elif ask == 'epsilon':\n value = eps(s['D']) / 1e5\n cands = [dict(rule=r, value=eps(x) / 1e5, plausibility=p, reason=why) for r, x, p, why in wrong_sizes]\n cands += [dict(rule='cubic_exponent', value=5857 * s['D'] ** 3 / 1e5, plausibility=2, reason='指数误用 3（体积标度）。'),\n dict(rule='exponent_as_factor', value=5857 * 2.65 * s['D'] / 1e5, plausibility=1, reason='把 D^2.65 算成 2.65·D。')]\n text_q, decimals, tol, sep, unit = ('What is its molar extinction coefficient at the first excitonic peak, in units of 10⁵ M⁻¹ cm⁻¹?',\n 3, '0.0005', '0.100', '1e5 M^-1 cm^-1')\n reason = 'ε = 5857 × %.4f^2.65 = %.0f M⁻¹ cm⁻¹。' % (s['D'], eps(s['D']))\n elif ask == 'concentration':\n absorb, path = spec['absorbance'], spec['path_cm']\n conc = lambda d: absorb / (eps(d) * path) * 1e6\n value = conc(s['D'])\n cands = [dict(rule=r, value=conc(x), plausibility=p, reason=why) for r, x, p, why in wrong_sizes]\n cands += [dict(rule='path_in_mm', value=value / 10, plausibility=2, reason='光程按 10 mm 数值代入（多除以 10）。'),\n dict(rule='cubic_exponent', value=absorb / (5857 * s['D'] ** 3 * path) * 1e6, plausibility=2, reason='ε 的指数误用 3。')]\n text_q = ('A dilute solution of these nanocrystals has an absorbance of %.2f at the first excitonic peak in a %.1f cm cuvette. '\n 'What is the nanocrystal concentration, in µM (Beer–Lambert law)?' % (absorb, path))\n decimals, tol, sep, unit = 3, '0.0005', '0.050', 'uM'\n reason = 'c = A/(ε l) = %.2f/(%.0f × %.1f) = %.4f µM。' % (absorb, eps(s['D']), path, value)\n else:\n raise ValueError('Unknown ask')\n picked, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=decimals, tolerance=tol, min_separation=sep, seed=seed,\n context=spec['id'], lower=0, target=spec.get('target_position'),\n distractor_separation=str(float(sep) / 2))\n options, audit = kit.label_numeric(value, picked, decimals=decimals, unit=unit, seed=seed, context=spec['id'], correct_reason=reason)\n key = kit.validate_numeric(options, value, decimals=decimals, tolerance=tol, min_separation=sep, unit=unit,\n distractor_separation=str(float(sep) / 2))\n return dict(question='%s %s %s %s' % (SUBJECT, CURVE, CONDITIONS, text_q), scope=spec['scope'],\n inputs=[dict(name=spec['asset'].rsplit('/', 1)[1], format='xyz', unit='angstrom', text=text)],\n numeric=dict(value=kit.display(value, decimals), unit=unit, decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=dict(atoms=len(pts), sizes_nm=s, peak_nm=peak(s['D']), epsilon=eps(s['D']),\n limits='模型粒子（理想闪锌矿球形切割，无配体）；经验曲线只在其拟合尺寸范围内可靠。'),\n scales=dict(input_nm=s['D'], reasoning_nm=s['D'], reasoning_definition='纳米晶最大原子间距（整个粒子）'),\n input_hashes={spec['asset']: digest})\n\n\ndef build_inference(spec, root, seed):\n return build(spec, root, seed)\n\n\ndef build_design(spec, root, seed):\n rows, inputs, hashes = [], [], {}\n for asset in spec['candidates']:\n text, pts, digest = load(root, asset)\n s = sizes(pts)\n name = asset.rsplit('/', 1)[1]\n rows.append(dict(name=name, D=s['D'], lam=peak(s['D']), wrong=dict(radius_as_diameter=peak(s['R']), two_rg=peak(2 * s['rg']),\n bounding_box_diagonal=peak(s['box']))))\n inputs.append(dict(name=name, format='xyz', unit='angstrom', text=text))\n hashes[asset] = digest\n goal, t = spec['goal'], spec['target_nm']\n notes = dict(radius_as_diameter='把半径当直径', two_rg='用 2 倍回转半径', bounding_box_diagonal='用包围盒对角线')\n why = {}\n if goal == 'closest':\n ranked = sorted(rows, key=lambda r: abs(r['lam'] - t))\n best = ranked[0]\n if abs(ranked[1]['lam'] - t) < 1.5 * abs(best['lam'] - t) or abs(ranked[1]['lam'] - t) - abs(best['lam'] - t) < 5:\n raise ValueError('Winning margin too small')\n for rule in notes:\n pick = min((r for r in rows if r['wrong'][rule] is not None), key=lambda r: abs(r['wrong'][rule] - t), default=None)\n if pick is not None and pick is not best and pick['name'] not in why:\n why[pick['name']] = (rule, '%s时它的吸收峰（%.1f nm）最接近目标。' % (notes[rule], pick['wrong'][rule]), 3)\n goal_text = 'its first excitonic absorption peak is closest to %g nm' % t\n reason_ok = '吸收峰 %.1f nm，最接近目标。' % best['lam']\n for r in rows:\n if r is not best and r['name'] not in why:\n why[r['name']] = ('farther_from_target', '吸收峰 %.1f nm，离目标更远。' % r['lam'], 2)\n else:\n ok = [r for r in rows if r['lam'] >= t]\n if not ok or min(abs(r['lam'] - t) for r in rows) < 3:\n raise ValueError('No candidate meets the target, or one sits too close to it')\n best = min(ok, key=lambda r: r['D'])\n for r in rows:\n if r is best:\n continue\n if r['lam'] < t:\n fooled = [k for k in notes if r['wrong'][k] is not None and r['wrong'][k] >= t]\n why[r['name']] = (('passes_if_' + fooled[0]) if fooled else 'peak_too_blue',\n '吸收峰 %.1f nm，未达到 %g nm%s。' % (r['lam'], t, '；若%s会误判为满足' % notes[fooled[0]] if fooled else ''), 3 if fooled else 2)\n else:\n why[r['name']] = ('meets_but_larger', '吸收峰 %.1f nm 满足要求，但粒子更大（D = %.2f nm）。' % (r['lam'], r['D']), 2)\n goal_text = 'it is the smallest particle whose first excitonic absorption peak lies at or beyond %g nm' % t\n reason_ok = '满足要求的粒子中最小（D = %.2f nm，吸收峰 %.1f nm）。' % (best['D'], best['lam'])\n others = [(why[r['name']][0], r['name'], why[r['name']][1], why[r['name']][2]) for r in rows if r is not best]\n order = kit.place(('correct', best['name'], reason_ok, 3), others, spec.get('target_position'), seed, spec['id'], key=lambda p: p[0])\n options = [dict(label=l, value=p[1]) for l, p in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [p[0] == 'correct' for p in order])\n audit = [dict(label=l, value=p[1], rule=p[0], reason=p[2], is_correct=p[0] == 'correct') for l, p in zip(kit.LABELS, order)]\n question = ('The four XYZ files list every atom of four model zinc-blende CdSe nanocrystals (no ligands; angstrom). %s You must choose '\n 'one nanocrystal for a device such that %s. Which file should you choose?' % (CURVE + ' ' + CONDITIONS.replace('the nanocrystal is', 'each nanocrystal is', 1).replace('this ideal particle', 'these ideal particles'), goal_text))\n return dict(question=question, scope=spec['scope'], inputs=inputs, numeric=None, options=options, correct_label=key,\n option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(candidates=[dict(name=r['name'], D=r['D'], peak_nm=r['lam']) for r in rows], goal=goal, target_nm=t,\n design_note='设计选择：按经验曲线选择粒径以达到目标吸收（推断的逆问题）。',\n limits='模型粒子；经验曲线只在拟合尺寸范围内可靠。'),\n scales=dict(input_nm=max(r['D'] for r in rows), reasoning_nm=max(r['D'] for r in rows),\n reasoning_definition='候选中最大的纳米晶最大原子间距'),\n input_hashes=hashes)\n", "task_families/rotational.py": "\"\"\"Rigid-rotor rotational spectroscopy of a supplied molecular geometry (quantum / chemistry, 0.1-1 and 1-10 nm).\n\nrotational_line (inference): predict the frequency of one J = 1 <- 0 rotational transition (1_01, 1_11 or 1_10 <- 0_00)\n from the geometry: masses -> centre of mass -> inertia tensor -> principal moments -> rotational constants A >= B >= C\n -> the J = 1 level energies (B + C, A + C, A + B). The level formulas are standard rigid-rotor results and are not\n given in the question; masses, constants and the model are.\nisotopologue_design (design, the inverse problem): choose the hydrogen atom whose H -> D substitution shifts a stated\n line the most, as when deciding which singly deuterated isotopologue to synthesise for a substitution (Kraitchman)\n structure. The shift depends on the distance from the principal axes, not simply on the distance from the centre of\n mass; the family records that shortcut.\n\nMasses (most abundant isotopes, u) and constants are written in the question; principal moments come from a cyclic\nJacobi diagonalisation (the independent checker uses the closed-form cubic roots instead).\n\"\"\"\nimport math\nimport re\nfrom . import kit, chem_names\n\nVERSION = '0.2.0'\nMASS = {'H': '1.007825', 'D': '2.014102', 'C': '12.000000', 'N': '14.003074', 'O': '15.994915', 'F': '18.998403',\n 'Si': '27.976927', 'P': '30.973762', 'S': '31.972071', 'Cl': '34.968853', 'Br': '78.918338', 'I': '126.904472'}\n# Standard atomic weights (IUPAC abridged): the 'average masses' misconception.\nAVERAGE = {'H': 1.008, 'C': 12.011, 'N': 14.007, 'O': 15.999, 'F': 18.998, 'Si': 28.085, 'P': 30.974, 'S': 32.06,\n 'Cl': 35.45, 'Br': 79.904, 'I': 126.90}\nPLANCK = '6.62607015e-34' # J s (exact, SI 2019)\nDALTON = '1.66053906660e-27' # kg (CODATA 2018)\nMAX_ATOMS = 60 # broadband rotational spectroscopy reaches molecules of this size; larger hosts are left out\nLINES = {\n '101': dict(label='1_01 ← 0_00', sum=('B', 'C'), kind='a-type', others=('111', '110')),\n '111': dict(label='1_11 ← 0_00', sum=('A', 'C'), kind='b-type', others=('101', '110')),\n '110': dict(label='1_10 ← 0_00', sum=('A', 'B'), kind='c-type', others=('101', '111')),\n}\nDESIGN_RATIO = 1.15 # the best substitution must exceed the runner-up by 15 % ...\nDESIGN_MIN_MHZ = 0.5 # ... and by at least 0.5 MHz\n\n\ndef factor_mhz():\n \"\"\"h / (8 pi^2) in MHz u angstrom^2.\"\"\"\n return float(PLANCK) / (8 * math.pi ** 2 * float(DALTON) * 1e-20) / 1e6\n\n\ndef centre(masses, points):\n total = math.fsum(masses)\n return [math.fsum(m * p[k] for m, p in zip(masses, points)) / total for k in range(3)]\n\n\ndef tensor(masses, points, origin=None):\n c = centre(masses, points) if origin is None else origin\n t = [[0.0] * 3 for _ in range(3)]\n for m, p in zip(masses, points):\n r = kit.sub(p, c)\n rr = kit.dot(r, r)\n for i in range(3):\n for j in range(3):\n t[i][j] += m * ((rr if i == j else 0.0) - r[i] * r[j])\n return t\n\n\ndef jacobi(t, sweeps=50):\n \"\"\"Eigenvalues and eigenvectors (columns of v) of a symmetric 3x3 matrix by cyclic Jacobi rotations.\"\"\"\n a = [row[:] for row in t]\n v = [[float(i == j) for j in range(3)] for i in range(3)]\n for _ in range(sweeps):\n off = math.fsum(a[i][j] ** 2 for i in range(3) for j in range(3) if i != j)\n if off < 1e-26 * max(1.0, math.fsum(a[i][i] ** 2 for i in range(3))):\n break\n for p, q in ((0, 1), (0, 2), (1, 2)):\n if abs(a[p][q]) < 1e-300:\n continue\n theta = (a[q][q] - a[p][p]) / (2 * a[p][q])\n t_ = math.copysign(1.0, theta) / (abs(theta) + math.sqrt(theta * theta + 1))\n c = 1 / math.sqrt(t_ * t_ + 1)\n s = t_ * c\n for k in range(3):\n akp, akq = a[k][p], a[k][q]\n a[k][p], a[k][q] = c * akp - s * akq, s * akp + c * akq\n for k in range(3):\n apk, aqk = a[p][k], a[q][k]\n a[p][k], a[q][k] = c * apk - s * aqk, s * apk + c * aqk\n for k in range(3):\n vkp, vkq = v[k][p], v[k][q]\n v[k][p], v[k][q] = c * vkp - s * vkq, s * vkp + c * vkq\n order = sorted(range(3), key=lambda i: a[i][i])\n return [a[i][i] for i in order], [[v[k][i] for k in range(3)] for i in order]\n\n\ndef constants(moments):\n \"\"\"Rotational constants A >= B >= C in MHz from principal moments in u angstrom^2.\"\"\"\n f = factor_mhz()\n a, b, c = sorted(moments)\n return dict(A=f / a, B=f / b, C=f / c)\n\n\ndef line(abc, key):\n x, y = LINES[key]['sum']\n return abc[x] + abc[y]\n\n\ndef masses_of(elements, table=MASS):\n return [float(table[e]) for e in elements]\n\n\ndef student_xyz(text):\n \"\"\"The attached XYZ: count and atom rows unchanged, the dataset conformer id dropped from the comment line (an id\n would let a model look the molecule up; tests/test_admission.py).\"\"\"\n lines = text.split('\\n')\n lines[1] = re.sub(r',? conformer \\S+?(?=,|$)', '', lines[1])\n return '\\n'.join(lines)\n\n\ndef load(spec, root):\n path = root / 'docs' / spec['asset']\n raw = path.read_bytes()\n text = student_xyz(raw.decode('utf-8-sig'))\n elements, points = kit.parse_xyz(text)\n if len(elements) > MAX_ATOMS:\n raise ValueError('Molecule larger than %d atoms: outside the rotational-spectroscopy scope' % MAX_ATOMS)\n if any(e not in MASS for e in elements):\n raise ValueError('No isotope mass for an element')\n return path, raw, text, elements, points\n\n\ndef model_text(elements):\n present = sorted(set(elements), key=lambda e: (e != 'C', e != 'H', e))\n masses = ', '.join('%s %s u' % (e, MASS[e]) for e in present)\n return ('Model conditions: a rigid rotor at exactly the supplied geometry (no vibrational averaging, no centrifugal '\n 'distortion); masses of the most abundant isotopes: %s; rotational constants A ≥ B ≥ C are h/(8π²I) with '\n 'I_a ≤ I_b ≤ I_c the principal moments of inertia about the centre of mass; h = 6.62607015×10⁻³⁴ J s, '\n '1 u = 1.66053906660×10⁻²⁷ kg.') % masses\n\n\ndef principal(elements, points, table=MASS):\n moments, axes = jacobi(tensor(masses_of(elements, table), points))\n return moments, axes\n\n\ndef decimals_for(value):\n return 1 if value >= 100 else 2\n\n\n# ------------------------------------------------------------------ inference: predicted line frequency\ndef build_line(spec, root, seed):\n path, raw, text, elements, points = load(spec, root)\n key = spec['line']\n masses = masses_of(elements)\n moments, axes = principal(elements, points)\n if min(moments) <= 1e-6:\n raise ValueError('Linear or degenerate rotor')\n abc = constants(moments)\n nu = line(abc, key)\n # Cross-check: the moments are invariant under rotation of the input frame (trace and determinant).\n t = tensor(masses, points)\n trace = t[0][0] + t[1][1] + t[2][2]\n if abs(trace - sum(moments)) > 1e-8 * trace:\n raise ValueError('Principal moments do not reproduce the tensor trace')\n other = lambda k: line(abc, k)\n diag = sorted(t[i][i] for i in range(3)) # tensor diagonal in the input frame, never diagonalised\n origin = tensor(masses, points, origin=[0.0, 0.0, 0.0]) # moments about the coordinate origin\n heavy = [i for i, e in enumerate(elements) if e != 'H']\n f = factor_mhz()\n candidates = [\n dict(rule='linear_rotor_2B', value=2 * abc['B'], plausibility=3 if key == '101' else 2,\n reason='套用线型分子公式 ν(J=1←0) = 2B，忽略了非对称陀螺 J = 1 能级按 K 分裂。'),\n dict(rule='four_pi_squared', value=2 * nu, plausibility=2, reason='转动常数写成 h/(4π²I)，结果大了一倍。'),\n dict(rule='hbar_instead_of_h', value=2 * math.pi * nu, plausibility=1, reason='用 ħ/(2I)（角频率）当作以 Hz 计的频率，大了 2π 倍。'),\n dict(rule='single_constant', value=abc[LINES[key]['sum'][0]], plausibility=1,\n reason='只取一个转动常数 %s，没有把两个常数相加。' % LINES[key]['sum'][0]),\n dict(rule='unrotated_tensor_diagonal', value=line(constants(diag), key), plausibility=3,\n reason='直接用输入坐标系中惯量张量的对角元当主转动惯量，没有对角化。'),\n dict(rule='origin_not_centre_of_mass', value=line(constants(jacobi(origin)[0]), key), plausibility=3,\n reason='对坐标原点而不是质心计算转动惯量（没有先平移到质心）。'),\n dict(rule='average_atomic_weights', value=line(constants(principal(elements, points, AVERAGE)[0]), key), plausibility=2,\n reason='用元素的标准原子量而不是题设的同位素质量。'),\n # Smaller-value mistake: sum(m r^2) about the centre of mass equals (I_a + I_b + I_c) / 2 >= I_c.\n dict(rule='polar_moment_as_I', value=2 * f / (sum(moments) / 2), plausibility=2,\n reason='把对质心的 Σmr²（极惯量，等于三个主惯量之和的一半）当作转动惯量，再按 2B 计算。'),\n dict(rule='equal_masses', value=line(constants(jacobi(tensor([1.0] * len(points), points))[0]), key), plausibility=1,\n reason='所有原子取相同质量（纯几何的惯量），没有质量加权。'),\n ]\n if heavy and len(heavy) < len(elements):\n hm = [masses[i] for i in heavy]\n hp = [points[i] for i in heavy]\n candidates.append(dict(rule='heavy_atoms_only', value=line(constants(jacobi(tensor(hm, hp))[0]), key), plausibility=2,\n reason='只计重原子、忽略氢原子的贡献。'))\n for k in LINES[key]['others']:\n candidates.append(dict(rule='other_J1_level:%s' % k, value=other(k), plausibility=3,\n reason='能级标号对错：算成 %s 跃迁（%s + %s）。' % (LINES[k]['label'], *LINES[k]['sum'])))\n decimals = decimals_for(nu)\n tol = kit.display(0.5 * 10 ** -decimals, decimals + 1)\n sep = kit.display(max(0.02 * nu, 20 * 10 ** -decimals), decimals)\n between = kit.display(max(0.01 * nu, 10 * 10 ** -decimals), decimals)\n chosen, rejected, goal, rank = kit.choose_numeric(nu, candidates, decimals=decimals, tolerance=tol, min_separation=sep,\n seed=seed, context=spec['id'], lower=0, target=spec.get('target_position'),\n distractor_separation=between)\n kit.require_rank(spec, goal, rank)\n options, audit = kit.label_numeric(nu, chosen, decimals=decimals, unit='MHz', seed=seed, context=spec['id'],\n correct_reason='质心 → 惯量张量 → Jacobi 对角化 → A、B、C → %s = %s + %s。' % (\n LINES[key]['label'], *LINES[key]['sum']))\n answer = kit.validate_numeric(options, nu, decimals=decimals, tolerance=tol, min_separation=sep, unit='MHz',\n distractor_separation=between)\n question = ('%s %s Predict the frequency of the J_KaKc = %s rotational transition of this molecule, in MHz.' % (\n spec['context'], model_text(elements), LINES[key]['label']))\n kappa = (2 * abc['B'] - abc['A'] - abc['C']) / (abc['A'] - abc['C'])\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name=path.name, format='xyz', unit='angstrom', text=text)],\n numeric=dict(value=kit.display(nu, decimals), unit='MHz', decimals=decimals, tolerance=tol),\n options=options, correct_label=answer, option_audit=audit, excluded_candidates=rejected,\n rank=dict(target=goal, achieved=rank),\n checks=dict(principal_moments_u_A2=moments, rotational_constants_MHz=abc, line=LINES[key]['label'],\n line_kind=LINES[key]['kind'], ray_kappa=kappa, trace_invariant=True,\n h_over_8pi2_MHz_uA2=f, centre_of_mass_offset_A=kit.norm(centre(masses, points)),\n limits='刚性转子、平衡几何（QM7-X 为 DFTB3+MBD 优化，SAMPL9 为挑战赛结构）；不含振动平均与离心畸变，'\n '与实测谱线可差约 1%%；不评估该跃迁的偶极强度（%s 跃迁需要相应的偶极分量）。' % LINES[key]['kind']),\n scales=dict(input_nm=kit.dmax(points) / 10, reasoning_nm=kit.dmax(points) / 10,\n reasoning_definition='整分子转动惯量：分子最大原子间距'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n\n\n# ------------------------------------------------------------------ design: which H -> D substitution shifts a line the most\ndef substituted(elements, points, row, key, table=MASS):\n masses = masses_of(elements, table)\n masses[row] = float(MASS['D'])\n return line(constants(jacobi(tensor(masses, points))[0]), key)\n\n\ndef shifts(elements, points, key, rows):\n parent = line(constants(principal(elements, points)[0]), key)\n return parent, {r: substituted(elements, points, r, key) - parent for r in rows}\n\n\ndef build_isotopologue(spec, root, seed):\n path, raw, text, elements, points = load(spec, root)\n key = spec['line']\n rows = [r - 1 for r in spec['candidates']]\n if len(rows) != 4 or len(set(rows)) != 4 or any(not 0 <= r < len(elements) or elements[r] != 'H' for r in rows):\n raise ValueError('Exactly four distinct hydrogen rows required')\n parent, delta = shifts(elements, points, key, rows)\n ranked = sorted(rows, key=lambda r: -abs(delta[r]))\n best, runner = ranked[0], ranked[1]\n if abs(delta[best]) < DESIGN_RATIO * abs(delta[runner]) or abs(delta[best]) - abs(delta[runner]) < DESIGN_MIN_MHZ:\n raise ValueError('Winning substitution does not lead by the required margin')\n masses = masses_of(elements)\n com = centre(masses, points)\n far = max(rows, key=lambda r: math.dist(points[r], com))\n name = lambda r: 'H%d (row %d)' % (r + 1, r + 1)\n why = {}\n if far != best:\n why[far] = ('farthest_from_centre_of_mass', '离质心最远（%.2f Å），但谱线位移取决于到相应主轴的距离，不是到质心的距离。'\n % math.dist(points[far], com), 3)\n for k in LINES[key]['others']:\n _, d2 = shifts(elements, points, k, rows)\n pick = max(rows, key=lambda r: abs(d2[r]))\n if pick != best and pick not in why:\n why[pick] = ('best_for_other_line:%s' % k, '对 %s 跃迁位移最大（%.2f MHz），看错了谱线。' % (LINES[k]['label'], d2[pick]), 3)\n for c in LINES[key]['sum']:\n parent_c = constants(principal(elements, points)[0])[c]\n moved = {}\n for r in rows:\n m = masses_of(elements)\n m[r] = float(MASS['D'])\n moved[r] = constants(jacobi(tensor(m, points))[0])[c] - parent_c\n pick = max(rows, key=lambda r: abs(moved[r]))\n if pick != best and pick not in why:\n why[pick] = ('best_for_single_constant:%s' % c, '只看转动常数 %s 的变化时它最大（%.2f MHz），忽略了谱线是两个常数之和。'\n % (c, moved[pick]), 2)\n for r in rows:\n if r != best and r not in why:\n why[r] = ('smaller_shift', '谱线位移 %.2f MHz，小于正确项。' % delta[r], 2)\n others = [(why[r][0], name(r), why[r][1], why[r][2], r) for r in rows if r != best]\n order = kit.place(('correct', name(best), '取代后 %s 位移 %.2f MHz，最大（第二名 %.2f MHz）。' % (\n LINES[key]['label'], delta[best], delta[runner]), 3, best), others, spec.get('target_position'), seed, spec['id'],\n key=lambda q: q[1])\n options = [dict(label=l, value=q[1]) for l, q in zip(kit.LABELS, order)]\n answer = kit.validate_verdicts(options, [q[0] == 'correct' for q in order])\n audit = [dict(label=l, value=q[1], rule=q[0], reason=q[2], is_correct=q[0] == 'correct', shift_MHz=round(delta[q[4]], 4),\n distance_from_centre_of_mass_A=round(math.dist(points[q[4]], com), 4)) for l, q in zip(kit.LABELS, order)]\n listed = ', '.join('H%d' % (r + 1) for r in sorted(rows))\n # Chemical identity of each candidate (advisor: name chemical entities, not rows); needs the stated total charge.\n names = chem_names.Molecule(elements, points, spec['charge'])\n where = [names.hydrogen(r) for r in sorted(rows)]\n if None in where:\n raise ValueError('A candidate hydrogen sits on an atom the naming rules do not recognise')\n question = ('%s %s You will record the rotational spectrum of one singly deuterated isotopologue: exactly one of the '\n 'hydrogen atoms %s (rows counted from 1 after the two XYZ header lines) is replaced by deuterium, D %s u, at '\n 'the same position. Candidates: %s. You want the largest change in the frequency of the J_KaKc = %s transition '\n 'relative to the parent molecule (largest absolute shift). Exactly one candidate gives the largest shift. Which '\n 'hydrogen should be substituted?') % (spec['context'], model_text(elements), listed, MASS['D'], '; '.join(where),\n LINES[key]['label'])\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name=path.name, format='xyz', unit='angstrom', text=text)],\n numeric=None, options=options, correct_label=answer, option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(line=LINES[key]['label'], parent_line_MHz=parent, shifts_MHz={'H%d' % (r + 1): delta[r] for r in rows},\n margin_ratio=abs(delta[best]) / abs(delta[runner]), required_ratio=DESIGN_RATIO,\n margin_MHz=abs(delta[best]) - abs(delta[runner]), required_MHz=DESIGN_MIN_MHZ,\n shortcut_diagnostics=dict(farthest_from_centre_of_mass_is_correct=far == best),\n design_note='设计选择：为替代法（Kraitchman）结构测定选择单氘代位点；设计 = 谱线推断的逆问题。',\n limits='刚性转子、几何不随同位素改变；不评估合成难度、谱线强度与超精细结构。'),\n scales=dict(input_nm=kit.dmax(points) / 10, reasoning_nm=kit.dmax(points) / 10,\n reasoning_definition='整分子转动惯量：分子最大原子间距'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n", "task_families/scattering.py": "\"\"\"Model-based inference families for biomolecules (legacy FRET / Guinier calculators).\n\nfret_efficiency: point donor/acceptor at named atoms, stated Foerster radius R0;\n E = 1 / (1 + (r/R0)^6) with r the straight-line donor-acceptor distance.\nguinier_intensity: identical point scatterers at every supplied atom; Guinier\n approximation I(q)/I(0) = exp(-q^2 Rg^2 / 3), only posed where q*Rg <= 1.3.\nThe physical models are standard; the question states the model's inputs (R0, q,\nscatterer assumption) but not the formulas, so applying the right relation is the task.\n\"\"\"\nimport math\nfrom . import kit\n\nVERSION = '0.2.0'\n\n\ndef read_chain(text, chains):\n \"\"\"First model, ATOM records of the given chains, main alternate location, no hydrogens.\"\"\"\n atoms, lines = [], []\n for line in text.splitlines():\n if line.startswith('ENDMDL'):\n break\n if not line.startswith('ATOM') or line[21] not in chains or line[16] not in ' A':\n continue\n element = (line[76:78].strip() or line[12:16].strip()[0]).capitalize()\n if element == 'H':\n continue\n atoms.append(dict(chain=line[21], residue=int(line[22:26]), resname=line[17:20].strip(), name=line[12:16].strip(), element=element,\n xyz=tuple(float(line[c:c + 8]) for c in (30, 38, 46))))\n lines.append(line.rstrip())\n return atoms, lines\n\n\ndef pick(atoms, residue, name):\n hits = [a for a in atoms if a['residue'] == residue and a['name'] == name]\n if len(hits) != 1:\n raise ValueError('Atom %s of residue %d not found exactly once' % (name, residue))\n return hits[0]\n\n\ndef fret(r, r0, power=6):\n return 1 / (1 + (r / r0) ** power)\n\n\ndef build_fret(spec, root, seed):\n raw = (root / 'docs' / spec['asset']).read_bytes()\n atoms, lines = read_chain(raw.decode('utf-8'), spec['chain'])\n d, a = pick(atoms, *spec['donor']), pick(atoms, *spec['acceptor'])\n r = math.dist(d['xyz'], a['xyz']) / 10 # nm\n lo, hi = sorted((spec['donor'][0], spec['acceptor'][0]))\n markers = [a2 for a2 in atoms if a2['name'] == spec['path_atom'] and lo <= a2['residue'] <= hi]\n markers.sort(key=lambda m: m['residue'])\n path = None\n if [m['residue'] for m in markers] == list(range(lo, hi + 1)):\n path = math.fsum(math.dist(p['xyz'], q['xyz']) for p, q in zip(markers, markers[1:])) / 10\n ca = [x for x in atoms if x['residue'] == spec['acceptor'][0] and x['name'] == spec['path_atom']]\n near = min(math.dist(x['xyz'], y['xyz']) for x in atoms if x['residue'] == d['residue']\n for y in atoms if y['residue'] == a['residue']) / 10\n decimals, tol, sep = 3, '0.0005', '0.030'\n\n def attempt(r0):\n e = fret(r, r0)\n cands = [dict(rule='path_length_distance', value=fret(path, r0) if path else None, plausibility=3,\n reason='用沿链骨架标记原子（%s）的路径长度代替空间直线距离。' % spec['path_atom']),\n dict(rule='complement', value=1 - e, plausibility=2, reason='报告了 1−E（供体保留的比例）。'),\n dict(rule='inverse_square_law', value=fret(r, r0, 2), plausibility=1, reason='用 (r/R0)^2 代替六次方依赖。'),\n dict(rule='r_equals_R0_default', value=0.5, plausibility=2, reason='未计算距离，默认 r≈R0，直接取 E=0.5。'),\n dict(rule='angstrom_nanometre_mixup', value=fret(r * 10, r0), plausibility=1, reason='r 用 Å 而 R0 用 nm，单位不一致。')]\n if near < r:\n # Larger-efficiency misconception: without it every mechanism falls below E when E > 0.5 and the correct\n # option is always the largest (found by the enumeration capacity probe, runs/enum-v02).\n cands.append(dict(rule='closest_atom_pair', value=fret(near, r0), plausibility=2,\n reason='用两残基间最近的重原子对距离（%.3f nm）代替指定标记原子的间距。' % near))\n if ca and spec['acceptor'][1] != spec['path_atom']:\n cands.append(dict(rule='wrong_acceptor_atom', value=fret(math.dist(d['xyz'], ca[0]['xyz']) / 10, r0), plausibility=2,\n reason='受体位置取成该残基的 %s 而非指定原子。' % spec['path_atom']))\n chosen, rejected, goal, rank = kit.choose_numeric(e, cands, decimals=decimals, tolerance=tol, min_separation=sep, seed=seed,\n context=spec['id'], lower=0, upper=1, target=spec.get('target_position'),\n distractor_separation='0.010')\n return r0, e, chosen, rejected, goal, rank\n\n # R0 is a stated model parameter. A spec may fix it (R0_nm) or list admissible stated values (R0_choices); the\n # family then takes the first value, in seeded order, whose options reach the batch's target answer rank, since\n # some ranks are reachable only below or only above E = 0.5.\n if 'R0_nm' in spec:\n options_r0 = [spec['R0_nm']]\n else:\n options_r0 = sorted(spec['R0_choices'], key=lambda x: kit.digest(seed, spec['id'], 'R0', str(x)))\n best = None\n for value in options_r0:\n try:\n got = attempt(value)\n except ValueError:\n continue\n if best is None or abs(got[5] - got[4]) < abs(best[5] - best[4]):\n best = got\n if got[5] == got[4]:\n break\n if best is None:\n raise ValueError('Fewer than three separated misconception distractors')\n r0, e, chosen, rejected, goal, rank = best\n options, audit = kit.label_numeric(e, chosen, decimals=decimals, unit='', seed=seed, context=spec['id'],\n correct_reason='r = %.4f nm（直线距离），E = 1/(1+(r/R0)^6)。' % r)\n key = kit.validate_numeric(options, e, decimals=decimals, tolerance=tol, min_separation=sep, unit='',\n distractor_separation='0.010')\n name = lambda x: \"%s of %s%s%d\" % (x['name'], 'nucleotide ' if len(x['resname']) <= 2 else '', x['resname'].title(), x['residue'])\n question = ('The excerpt contains the ATOM records of chain %s of PDB entry %s (%s), copied unchanged. Model a FRET donor as a '\n 'point at atom %s and an acceptor as a point at atom %s. Assume a Förster radius R0 = %.2f nm (orientation and '\n 'spectral factors already included). What transfer efficiency does the Förster model predict?') % (\n spec['chain'], spec['pdb'], spec['context'], name(d), name(a), r0)\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name='%s-chain%s.pdb' % (spec['pdb'], spec['chain']), format='pdb-excerpt', unit='angstrom',\n text='\\n'.join(lines) + '\\nEND\\n')],\n numeric=dict(value=kit.display(e, decimals), unit='', decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=dict(distance_nm=r, R0_nm=r0, path_length_nm=path, efficiency=e,\n limits='点偶极近似，R0 为题设值；不代表真实染料位置、连接臂或取向分布。'),\n scales=dict(input_nm=kit.dmax([x['xyz'] for x in atoms]) / 10, reasoning_nm=r,\n reasoning_definition='供体–受体直线距离'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n\n\ndef rg(points):\n c = [math.fsum(p[k] for p in points) / len(points) for k in range(3)]\n return math.sqrt(math.fsum(math.dist(p, c) ** 2 for p in points) / len(points))\n\n\ndef build_guinier(spec, root, seed):\n raw = (root / 'docs' / spec['asset']).read_bytes()\n if spec['asset'].endswith('.xyz'): # reduced large assembly: supplied points as they are\n text = raw.decode('utf-8')\n points = kit.parse_xyz(text, max_atoms=20000)[1]\n elif spec['asset'].endswith('.txt'): # labelled point table (e.g. 7ARQ nucleotides): every row\n text = raw.decode('utf-8')\n points = [tuple(float(x) for x in line.split()[2:5]) for line in text.splitlines()[1:] if line.strip()]\n else:\n atoms, _ = read_chain(raw.decode('utf-8'), spec['chains'])\n text = kit.xyz_text([a['element'] for a in atoms], [a['xyz'] for a in atoms],\n '%s chains %s, non-hydrogen ATOM records (main alternate location), angstrom' % (spec['pdb'], spec['chains']))\n points = kit.parse_xyz(text)[1]\n radius = rg(points) / 10 # nm\n q = spec['q_per_nm']\n if round(q, 2) != q: # the question prints q with 2 decimals; a finer q would make question and key disagree\n raise ValueError('q must be stated exactly with 2 decimals')\n if q * radius > 1.3:\n raise ValueError('q*Rg above the Guinier validity limit')\n value = math.exp(-(q * radius) ** 2 / 3)\n centre = [math.fsum(p[k] for p in points) / len(points) for k in range(3)]\n axis_rms = max(math.sqrt(math.fsum((p[k] - centre[k]) ** 2 for p in points) / len(points)) for k in range(3)) / 10\n dm = kit.dmax(points) / 10\n cands = [dict(rule='missing_one_third', value=math.exp(-(q * radius) ** 2), plausibility=3, reason='指数中漏掉 1/3。'),\n dict(rule='half_dmax_as_rg', value=math.exp(-(q * dm / 2) ** 2 / 3), plausibility=2, reason='把最大尺寸的一半当作回转半径。'),\n dict(rule='first_order_expansion', value=1 - (q * radius) ** 2 / 3, plausibility=2, reason='只取一阶展开 1−q²Rg²/3。'),\n dict(rule='linear_in_q', value=math.exp(-q * radius / 3), plausibility=1, reason='指数写成 −qRg/3，丢失平方。'),\n dict(rule='angstrom_nanometre_mixup', value=math.exp(-(q * radius * 10) ** 2 / 3), plausibility=1,\n reason='Rg 用 Å 而 q 用 nm⁻¹，单位不一致。'),\n dict(rule='amplitude_not_intensity', value=math.sqrt(value), plausibility=2,\n reason='报告了散射振幅比（强度的平方根）而非强度比。'),\n dict(rule='q_unit_conversion', value=math.exp(-(q / 10 * radius) ** 2 / 3), plausibility=1,\n reason='q 换算单位时多除以 10（nm⁻¹ 当作 Å⁻¹ 处理）。'),\n dict(rule='single_axis_spread_as_rg', value=math.exp(-(q * axis_rms) ** 2 / 3), plausibility=2,\n reason='把单一坐标轴方向的均方根离散度当作回转半径（偏小），强度因而偏大。')]\n decimals, tol, sep = 3, '0.0005', '0.020'\n chosen, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=decimals, tolerance=tol, min_separation=sep, seed=seed,\n context=spec['id'], lower=0, upper=1, target=spec.get('target_position'),\n distractor_separation='0.010')\n kit.require_rank(spec, goal, rank)\n options, audit = kit.label_numeric(value, chosen, decimals=decimals, unit='', seed=seed, context=spec['id'],\n correct_reason='等权 Rg = %.4f nm，qRg = %.3f ≤ 1.3，I/I0 = exp(−q²Rg²/3)。' % (radius, q * radius))\n key = kit.validate_numeric(options, value, decimals=decimals, tolerance=tol, min_separation=sep, unit='',\n distractor_separation='0.010')\n subject = (('The %s lists %s of %s (PDB %s). Treat each supplied point as an identical point scatterer.' %\n ('XYZ file' if spec['asset'].endswith('.xyz') else 'table', spec['representation'], spec['context'], spec['pdb']))\n if spec['asset'].endswith(('.xyz', '.txt')) else\n ('The XYZ file lists every non-hydrogen atom of %s (PDB %s, chains %s). Treat each supplied atom as an identical '\n 'point scatterer.' % (spec['context'], spec['pdb'], spec['chains'])))\n question = ('%s In the Guinier approximation (which applies at this q), what is the normalized small-angle '\n 'scattering intensity I(q)/I(0) at q = %.2f nm⁻¹?') % (subject, q)\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name=spec['asset'].rsplit('/', 1)[1] if spec['asset'].endswith(('.xyz', '.txt')) else '%s-heavy-atoms.xyz' % spec['pdb'],\n format='centroid-table' if spec['asset'].endswith('.txt') else 'xyz', unit='angstrom', text=text)],\n numeric=dict(value=kit.display(value, decimals), unit='', decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=dict(rg_nm=radius, q_per_nm=q, q_rg=q * radius, dmax_nm=dm, atoms=len(points),\n limits='等权点散射体模型；非实测 SAXS，不含溶剂层与原子形状因子。'),\n scales=dict(input_nm=dm, reasoning_nm=dm, reasoning_definition='整个分子：最大原子间距'),\n input_hashes={spec['asset']: kit.sha256(raw)})\n", "task_families/stereo.py": "\"\"\"Stereochemistry ladder: perception -> inference -> design (meeting 2 example).\n\nNo CIP priorities are needed: every answer is decided from geometry and bonding.\n * constitution: covalent-radius bond graph (plus a graph invariant across molecules);\n * stereocentres: 4-coordinate atoms with four different first-shell neighbour classes,\n pyramidal 3-coordinate S/P, and aziridine-type N (3-ring, slow inversion), each with\n distinct neighbour classes; descriptor = sign of the\n triple product of neighbour vectors (index order) - flips under reflection only;\n * stereo double bonds: bond between trigonal C (3 neighbours) / N (2 neighbours) whose\n ends carry distinguishable substituents; descriptor = same/opposite side.\nEvery classification is cross-checked against the dataset's own stereoisomer labels, and\ninstances that disagree are rejected, not relabelled.\n\"\"\"\nimport hashlib\nimport json\nimport math\nfrom . import kit\n\nVERSION = '0.1.0'\nMARGIN_E = 0.0434 # eV, 1 kcal/mol\nMARGIN_MU = 0.10 # e*angstrom\nRELATIONS = [('same', 'the same compound as S0 (only conformation and/or orientation differ)'),\n ('enantiomer', 'an enantiomer of S0 (its non-superimposable mirror image)'),\n ('diastereomer', 'a diastereomer of S0 (a stereoisomer that is not its mirror image)'),\n ('constitutional', 'a constitutional isomer of S0 (same formula, different bonding)')]\n\n\ndef load(root, asset):\n raw = (root / 'docs' / asset).read_bytes()\n return json.loads(raw), kit.sha256(raw)\n\n\ndef conformer(data, cid):\n matches = [c for c in data['conformers'] if c['id'] == cid]\n if len(matches) != 1:\n raise ValueError('Unknown conformer ' + cid)\n return matches[0]\n\n\ndef shell_classes(elements, edges):\n return [(elements[i], tuple(sorted(elements[j] for j in kit.neighbors(edges, i)))) for i in range(len(elements))]\n\n\ndef descriptors(elements, points, edges):\n cls = shell_classes(elements, edges)\n centres, bonds = {}, {}\n for i in range(len(points)):\n nb = kit.neighbors(edges, i)\n distinct = len({cls[j] for j in nb}) == len(nb)\n # Pyramidal N only inside a three-membered ring (aziridine): inversion is slow there,\n # so the nitrogen configuration is a stable stereo element; ordinary amines invert.\n in_small_ring = any(j in kit.neighbors(edges, k) for j in nb for k in nb if j < k)\n pyramidal = len(nb) == 3 and distinct and (elements[i] in ('S', 'P') or (elements[i] == 'N' and in_small_ring))\n if len(nb) == 4 and distinct or pyramidal:\n v = [kit.sub(points[j], points[i]) for j in nb[:3]]\n volume = kit.dot(kit.cross(v[0], v[1]), v[2])\n if len(nb) == 3 and abs(volume) < 0.1 * kit.norm(v[0]) * kit.norm(v[1]) * kit.norm(v[2]):\n continue # planar: not a stereocentre\n centres[i] = 1 if volume > 0 else -1\n trigonal = {i for i in range(len(points)) if (elements[i] == 'C' and len(kit.neighbors(edges, i)) == 3)\n or (elements[i] == 'N' and len(kit.neighbors(edges, i)) == 2)}\n for i, j in sorted(edges):\n if i not in trigonal or j not in trigonal:\n continue\n subs_i = [k for k in kit.neighbors(edges, i) if k != j]\n subs_j = [k for k in kit.neighbors(edges, j) if k != i]\n if any(len(s) == 2 and cls[s[0]] == cls[s[1]] for s in (subs_i, subs_j)):\n continue # e.g. =CH2: no cis/trans isomerism\n angle = kit.dihedral_normals(points[min(subs_i)], points[i], points[j], points[min(subs_j)])\n bonds[(i, j)] = 'same' if abs(angle) < 90 else 'opposite'\n return dict(centres=centres, bonds=bonds)\n\n\ndef graph_invariant(elements, edges, rounds=4):\n labels = list(elements)\n for _ in range(rounds):\n labels = [hashlib.sha256((labels[i] + '|' + ','.join(sorted(labels[j] for j in kit.neighbors(edges, i))))\n .encode()).hexdigest()[:16] for i in range(len(labels))]\n return hashlib.sha256('|'.join(sorted(labels)).encode()).hexdigest()\n\n\ndef relationship(el_a, pts_a, el_b, pts_b, same_order):\n \"\"\"Returns (relation, facts). Raises if the rules cannot decide.\"\"\"\n if sorted(el_a) != sorted(el_b):\n raise ValueError('Different formulas')\n ea, eb = kit.bond_graph(el_a, pts_a), kit.bond_graph(el_b, pts_b)\n if not same_order or el_a != el_b or ea != eb:\n if graph_invariant(el_a, ea) == graph_invariant(el_b, eb):\n raise ValueError('Same graph invariant but no atom correspondence: undecidable')\n return 'constitutional', dict(bond_graphs_equal=False)\n da, db = descriptors(el_a, pts_a, ea), descriptors(el_b, pts_b, eb)\n if set(da['centres']) != set(db['centres']) or set(da['bonds']) != set(db['bonds']):\n raise ValueError('Different stereo elements detected: undecidable')\n flipped = sorted(k for k in da['centres'] if da['centres'][k] != db['centres'][k])\n switched = sorted(k for k in da['bonds'] if da['bonds'][k] != db['bonds'][k])\n facts = dict(bond_graphs_equal=True, stereocentres=sorted(da['centres']), stereo_bonds=sorted(da['bonds']),\n centres_inverted=flipped, bonds_switched=switched)\n if not flipped and not switched:\n return 'same', facts\n if da['centres'] and len(flipped) == len(da['centres']) and not switched:\n return 'enantiomer', facts\n return 'diastereomer', facts\n\n\ndef placed(points, seed, context):\n \"\"\"Deterministic proper rotation + translation (internal geometry unchanged).\"\"\"\n d = kit.digest(seed, context, 'pose')\n q = [int.from_bytes(d[k:k + 4], 'big') / 2 ** 31 - 1 for k in (0, 4, 8, 12)]\n n = math.sqrt(sum(x * x for x in q))\n w, x, y, z = (c / n for c in q)\n r = [[1 - 2 * (y * y + z * z), 2 * (x * y - z * w), 2 * (x * z + y * w)],\n [2 * (x * y + z * w), 1 - 2 * (x * x + z * z), 2 * (y * z - x * w)],\n [2 * (x * z - y * w), 2 * (y * z + x * w), 1 - 2 * (x * x + y * y)]]\n shift = [(d[16 + k] / 255 - 0.5) * 6 for k in range(3)]\n return [tuple(sum(r[i][k] * p[k] for k in range(3)) + shift[i] for i in range(3)) for p in points]\n\n\ndef mirror(points):\n return [(x, y, -z) for x, y, z in points]\n\n\ndef as_xyz(elements, points, comment):\n text = kit.xyz_text(elements, points, comment)\n return text, kit.parse_xyz(text)[1] # evaluate what the student receives\n\n\ndef best(data, isomer):\n return min((c for c in data['conformers'] if c['isomer'] == isomer), key=lambda c: c['e_pbe0_mbd_eV'])\n\n\ndef check_labels(data, relation, a, b):\n \"\"\"Dataset labels must agree with the geometric classification.\"\"\"\n same_isomer = a['isomer'] == b['isomer']\n if relation == 'same' and not same_isomer:\n raise ValueError('Dataset lists different stereoisomers but geometry finds no difference')\n if relation in ('enantiomer', 'diastereomer') and same_isomer:\n raise ValueError('Dataset lists one stereoisomer but geometry finds a configuration change')\n if relation == 'enantiomer':\n gap = abs(best(data, a['isomer'])['e_pbe0_mbd_eV'] - best(data, b['isomer'])['e_pbe0_mbd_eV'])\n if gap > 0.01:\n raise ValueError('Enantiomers must have equal lowest energies; dataset gap %.4f eV' % gap)\n\n\n# ------------------------------------------------------------------ perception\ndef build_relationship(spec, root, seed):\n da, ha = load(root, spec['s0']['asset'])\n db, hb = load(root, spec['x']['asset'])\n a, b = conformer(da, spec['s0']['id']), conformer(db, spec['x']['id'])\n same_molecule = da['molecule'] == db['molecule']\n s0_text, s0_pts = as_xyz(da['elements'], a['xyz'], 'S0, angstrom')\n x_text, x_pts = as_xyz(db['elements'], placed(b['xyz'], seed, spec['id']), 'X (rigidly rotated and translated), angstrom')\n relation, facts = relationship(da['elements'], s0_pts, db['elements'], x_pts, same_molecule)\n if same_molecule:\n check_labels(da, relation, a, b)\n elif relation != 'constitutional':\n raise ValueError('Different dataset molecules must be constitutional isomers')\n options = [dict(label=l, value=text) for l, (_, text) in zip(kit.LABELS, RELATIONS)]\n key = kit.validate_verdicts(options, [r == relation for r, _ in RELATIONS])\n why = {\n 'same': '键连相同且所有立体描述符一致：仅构象/取向不同。' if relation == 'same' else '存在构型差异或键连不同，不是同一化合物。',\n 'enantiomer': '所有立体中心反转且双键构型不变：互为镜像。' if relation == 'enantiomer' else '不满足“全部立体中心反转、双键不变”的镜像关系。',\n 'diastereomer': '键连相同，构型部分改变（或双键顺反改变），但不是镜像。' if relation == 'diastereomer' else '不是“键连相同而构型部分不同”的情形。',\n 'constitutional': '键连图不同（图不变量不同）。' if relation == 'constitutional' else '键连图相同，不是构造异构体。'}\n audit = [dict(label=l, value=r, is_correct=r == relation, reason=why[r]) for l, (r, _) in zip(kit.LABELS, RELATIONS)]\n question = ('S0.xyz and X.xyz each contain one structure of formula %s (angstrom). X has been rigidly rotated and '\n 'translated, and its atom order may differ from S0. Treat structures that interconvert only by rotation '\n 'about single bonds as the same compound. Which describes X relative to S0?') % da['formula']\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name='S0.xyz', format='xyz', unit='angstrom', text=s0_text),\n dict(name='X.xyz', format='xyz', unit='angstrom', text=x_text)],\n numeric=None, options=options, correct_label=key, option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(relation=relation, dataset_ids=[a['id'], b['id']], dataset_isomers=[a['isomer'], b['isomer']],\n same_dataset_molecule=same_molecule, bond_rule='covalent radii sum × 1.2', **facts,\n limits='立体中心按第一配位层四（或三）个不同基团判定；与数据集立体异构体标签交叉核对，不一致即拒绝。'),\n scales=dict(input_nm=max(kit.dmax(s0_pts), kit.dmax(x_pts)) / 10, reasoning_nm=kit.dmax(s0_pts) / 10,\n reasoning_definition='整分子立体构型比较：S0 最大原子间距'),\n input_hashes={spec['s0']['asset']: ha, spec['x']['asset']: hb})\n\n\n# ------------------------------------------------------------------ inference\nSTATEMENTS = {(-1, 1): 'X is lower in energy than S0 and has a larger dipole moment',\n (-1, -1): 'X is lower in energy than S0 and has a smaller dipole moment',\n (1, 1): 'X is higher in energy than S0 and has a larger dipole moment',\n (1, -1): 'X is higher in energy than S0 and has a smaller dipole moment'}\n\n\ndef build_property(spec, root, seed):\n data, digest = load(root, spec['asset'])\n a, b = best(data, spec['s0_isomer']), best(data, spec['x_isomer'])\n s0_text, s0_pts = as_xyz(data['elements'], a['xyz'], 'S0, angstrom')\n x_text, x_pts = as_xyz(data['elements'], placed(b['xyz'], seed, spec['id']), 'X (rigidly rotated and translated), angstrom')\n relation, facts = relationship(data['elements'], s0_pts, data['elements'], x_pts, True)\n check_labels(data, relation, a, b)\n if relation != 'diastereomer':\n raise ValueError('Property comparison needs diastereomers (enantiomers have equal scalar properties)')\n de, dmu = b['e_pbe0_mbd_eV'] - a['e_pbe0_mbd_eV'], b['dipole_eA'] - a['dipole_eA']\n if abs(de) < MARGIN_E or abs(dmu) < MARGIN_MU:\n raise ValueError('Differences below the stated margins')\n truth = (1 if de > 0 else -1, 1 if dmu > 0 else -1)\n others = [k for k in STATEMENTS if k != truth]\n order = kit.place(truth, others, spec.get('target_position'), seed, spec['id'], key=lambda k: STATEMENTS[k])\n options = [dict(label=l, value=STATEMENTS[k]) for l, k in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [k == truth for k in order])\n audit = []\n for l, k in zip(kit.LABELS, order):\n wrong = [name for name, s, t in (('能量方向', k[0], truth[0]), ('偶极方向', k[1], truth[1])) if s != t]\n audit.append(dict(label=l, value=STATEMENTS[k], is_correct=k == truth,\n reason='ΔE = %+.4f eV，Δμ = %+.4f e·Å（X − S0，数据集计算值）。' % (de, dmu) if k == truth else\n '与数据集计算值不符：' + '、'.join(wrong) + '相反。'))\n question = ('S0 and X are two stereoisomers of the same neutral %s molecule; atom order is shared and X has been rigidly '\n 'rotated and translated. Each structure is the lowest-energy QM7-X conformer of its configuration. Compare X '\n 'with S0 by PBE0+MBD total energy and dipole-moment magnitude at the supplied geometries; each difference is at '\n 'least 0.0434 eV (1 kcal/mol) in energy and 0.10 e·Å in dipole. Which statement is correct?') % data['formula']\n return dict(\n question=question, scope=spec['scope'],\n inputs=[dict(name='S0.xyz', format='xyz', unit='angstrom', text=s0_text),\n dict(name='X.xyz', format='xyz', unit='angstrom', text=x_text)],\n numeric=None, options=options, correct_label=key, option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(relation=relation, dataset_ids=[a['id'], b['id']], delta_energy_eV=round(de, 6),\n delta_dipole_eA=round(dmu, 6), margins=dict(energy_eV=MARGIN_E, dipole_eA=MARGIN_MU), level=data['level'],\n **facts, limits='计算证据只对所述理论水平与给定几何成立；比较的是各构型在数据集中的最低能构象。'),\n scales=dict(input_nm=kit.dmax(s0_pts) / 10, reasoning_nm=kit.dmax(s0_pts) / 10,\n reasoning_definition='整分子立体构型对性质的影响：S0 最大原子间距'),\n input_hashes={spec['asset']: digest})\n\n\n# ------------------------------------------------------------------ design\ndef build_design(spec, root, seed):\n data, digest = load(root, spec['asset'])\n mate, mate_digest = load(root, spec['mate_asset'])\n isomers = sorted({c['isomer'] for c in data['conformers']})\n if len(isomers) != 2:\n raise ValueError('Design template expects exactly two stereoisomers')\n setups = []\n for a_iso in isomers:\n b_best = best(data, [i for i in isomers if i != a_iso][0])\n own = [c for c in data['conformers'] if c['isomer'] == a_iso]\n for s0 in own:\n lower = [c for c in own if c['e_pbe0_mbd_eV'] <= s0['e_pbe0_mbd_eV'] - MARGIN_E]\n if lower and s0['e_pbe0_mbd_eV'] >= b_best['e_pbe0_mbd_eV'] + MARGIN_E:\n setups.append((s0, b_best, min(lower, key=lambda c: c['e_pbe0_mbd_eV'])))\n if not setups:\n raise ValueError('No S0 with both a lower diastereomer and a lower same-configuration conformer')\n s0, target, trap = min(setups, key=lambda s: kit.digest(seed, spec['id'], s[0]['id']))\n const = min(mate['conformers'], key=lambda c: c['e_pbe0_mbd_eV'])\n s0_text, s0_pts = as_xyz(data['elements'], s0['xyz'], 'S0 starting structure, angstrom')\n pool = [('diastereomer_lower', data['elements'], target['xyz'], target['e_pbe0_mbd_eV'], target['id']),\n ('mirror_image', data['elements'], mirror(s0['xyz']), s0['e_pbe0_mbd_eV'], 'mirror of ' + s0['id']),\n ('conformer_only', data['elements'], trap['xyz'], trap['e_pbe0_mbd_eV'], trap['id']),\n ('constitutional_isomer', mate['elements'], const['xyz'], const['e_pbe0_mbd_eV'], const['id'])]\n order = kit.place(pool[0], pool[1:], spec.get('target_position'), seed, spec['id'], key=lambda p: p[0])\n inputs = [dict(name='S0.xyz', format='xyz', unit='angstrom', text=s0_text)]\n options, verdicts, audit = [], [], []\n for label, (kind, elements, xyz, energy, source_id) in zip(kit.LABELS, order):\n text, pts = as_xyz(elements, placed(xyz, seed, spec['id'] + label), 'candidate %s (rigidly rotated), angstrom' % label)\n inputs.append(dict(name='candidate_%s.xyz' % label, format='xyz', unit='angstrom', text=text))\n try:\n relation, facts = relationship(data['elements'], s0_pts, elements, pts, elements == data['elements'] and kind != 'constitutional_isomer')\n except ValueError as error:\n raise ValueError('Candidate %s undecidable: %s' % (label, error))\n expected = {'diastereomer_lower': ('diastereomer',), 'mirror_image': ('enantiomer', 'same'),\n 'conformer_only': ('same',), 'constitutional_isomer': ('constitutional',)}[kind]\n if relation not in expected:\n raise ValueError('Candidate %s (%s) classified as %s' % (label, kind, relation))\n de = energy - s0['e_pbe0_mbd_eV']\n allowed = relation in ('enantiomer', 'diastereomer')\n ok = allowed and de <= -MARGIN_E\n verdicts.append(ok)\n options.append(dict(label=label, value='candidate_%s.xyz' % label))\n reason = {'diastereomer_lower': '只改变构型（非对映体），能量低 %.4f eV，满足目标。' % -de,\n 'mirror_image': ('镜像（对映体）：构型改变但能量按反演对称与 S0 完全相同，未达到降低目标。' if relation == 'enantiomer'\n else 'S0 无手性中心，镜像仍是同一化合物（仅构象镜像），未改变构型且能量相同。'),\n 'conformer_only': '能量更低（%.4f eV）但只是同一构型的另一构象，不属于允许的修改。' % de,\n 'constitutional_isomer': '分子式相同但键连不同（构造异构体），违反“键连不变”。'}[kind]\n audit.append(dict(label=label, value='candidate_%s.xyz' % label, source_id=source_id, is_correct=ok, kind=kind,\n relation=relation, delta_energy_eV=round(de, 6), allowed_modification=allowed, reason=reason))\n options_checked = [dict(o, source=a['source_id']) for o, a in zip(options, audit)]\n key = kit.validate_verdicts(options_checked, verdicts, key=lambda o: o['source'])\n question = ('S0 is one conformer of a %s molecule. You may change it only by changing the configuration of its stereo '\n 'elements (the handedness of stereocentres or the cis/trans arrangement at double bonds): same atoms, same '\n 'bonds; a change of conformation alone does not count. Goal: a structure whose PBE0+MBD energy (single point at '\n 'the supplied geometry) is at least 0.0434 eV (1 kcal/mol) lower than that of S0. Candidates A–D have been '\n 'rigidly rotated and their atom order may differ from S0. Which candidate satisfies both the allowed '\n 'modification and the goal?') % data['formula']\n return dict(\n question=question, scope=spec['scope'], inputs=inputs, numeric=None, options=options, correct_label=key,\n option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(s0=s0['id'], s0_energy_eV=s0['e_pbe0_mbd_eV'], margin_eV=MARGIN_E, level=data['level'],\n selection_rule='S0 取有更低能非对映体（≥1 kcal/mol）且有更低能同构型构象的构象，按种子选择；'\n '陷阱：镜像（能量不变）、仅构象改变（更低但不允许）、构造异构体（键连不同）。',\n energy_of_mirror='反演对称：镜像结构能量与 S0 相同（物理定律，非数据集查值）。',\n limits='计算证据只对所述理论水平与给定几何成立；不是自由能或实验。'),\n scales=dict(input_nm=kit.dmax(s0_pts) / 10, reasoning_nm=kit.dmax(s0_pts) / 10,\n reasoning_definition='整分子立体构型设计：S0 最大原子间距'),\n input_hashes={spec['asset']: digest, spec['mate_asset']: mate_digest})\n", "task_families/superlattice.py": "\"\"\"DNA-linked gold-nanoparticle superlattices (materials, 10-100 nm): paper-parameter models.\n\nInputs are the crystallites built by tools/build_superlattice_assets.py from the SAXS unit-cell\nedges in Table 1 of Hill et al., Nano Lett. 2008, 8, 2341 (see sources.json). Every question is\nabout the lattice period (nearest-neighbour spacing, cell edge, plane spacing, Bragg peaks, filling),\nall between about 20 and 80 nm, so the reasoning scale sits in the 10-100 nm cell even though each\ncrystallite is about 200 nm across.\nAnswers are computed from the coordinates as written and cross-checked against the Table 1 edge.\n\"\"\"\nimport math\nfrom . import kit\n\nVERSION = '0.1.0'\nSHELL_TOL = 1e-4 # nm; coordinates carry 6 decimals\nPAPER = 'https://doi.org/10.1021/nl8011787'\n\n\ndef load(root, asset):\n raw = (root / 'docs' / asset).read_bytes()\n text = raw.decode('utf-8')\n return text, kit.parse_xyz(text, max_atoms=2000)[1], kit.sha256(raw)\n\n\ndef centre_index(points):\n c = [math.fsum(p[k] for p in points) / len(points) for k in range(3)]\n return min(range(len(points)), key=lambda i: math.dist(points[i], c))\n\n\ndef shells(points, index):\n ds = sorted((math.dist(points[index], p), j) for j, p in enumerate(points) if j != index)\n groups = []\n for d, j in ds:\n if groups and d - groups[-1][0] <= SHELL_TOL:\n groups[-1][1].append(j)\n else:\n groups.append((d, [j]))\n return [(math.fsum(math.dist(points[index], points[j]) for j in g) / len(g), g) for _, g in groups]\n\n\ndef lattice(points, spec):\n \"\"\"Nearest-neighbour spacing and FCC cell edge from the coordinates, checked against Table 1.\"\"\"\n groups = shells(points, centre_index(points))\n (d1, g1), (d2, g2) = groups[0], groups[1]\n if len(g1) != 12 or len(g2) != 6 or abs(d2 / d1 - math.sqrt(2)) > 1e-5:\n raise ValueError('Not an FCC environment around the central particle')\n a = d2\n if abs(a - spec['a_nm']) > 1e-4:\n raise ValueError('Crystallite edge does not match the Table 1 value')\n return dict(nn=d1, a=a, groups=groups)\n\n\ndef gold_percent(a, core):\n return 4 * (4 / 3) * math.pi * (core / 2) ** 3 / a ** 3 * 100\n\n\ndef q_star(a):\n return 2 * math.pi * math.sqrt(3) / a\n\n\ndef q_200(a):\n return 4 * math.pi / a\n\n\nCONDITIONS = ('Model conditions: the only measured input is the unit-cell size that Hill et al. (Nano Lett. 2008, Table 1) obtained '\n 'from SAXS; the particle centres sit on an ideal, perfectly ordered lattice with no vacancies, stacking faults, positional '\n '(thermal) disorder or particle-size dispersion, which is the idealization the paper uses to index its SAXS peaks. Each '\n 'crystallite is a finite cut of about 177 particles in an arbitrary orientation.')\nSUBJECT = ('The XYZ file lists the centres of the gold nanoparticles in a model crystallite of a DNA-linked gold-nanoparticle '\n 'superlattice (coordinates in nm; built from a published SAXS unit-cell size). ' + CONDITIONS)\n\n\ndef packet(spec, inputs, question, options, key, audit, rejected, rank, numeric, checks, input_nm, reasoning_nm, definition, hashes):\n return dict(question=question, scope=spec['scope'], inputs=inputs, numeric=numeric, options=options, correct_label=key,\n option_audit=audit, excluded_candidates=rejected, rank=rank, checks=checks,\n scales=dict(input_nm=input_nm, reasoning_nm=reasoning_nm, reasoning_definition=definition), input_hashes=hashes)\n\n\ndef build_shell(spec, root, seed):\n text, pts, digest = load(root, spec['asset'])\n lat = lattice(pts, spec)\n groups = lat['groups']\n far = max(range(len(pts)), key=lambda i: math.dist(pts[i], pts[centre_index(pts)]))\n surface = shells(pts, far)[0]\n fmt = lambda n, d: '%d at %s nm' % (n, kit.display(d, 2))\n right = fmt(12, lat['nn'])\n candidates = [('second_shell', fmt(len(groups[1][1]), groups[1][0]), 3, '报告了第二壳层（常规晶胞边长处的 6 个）。'),\n ('surface_particle', fmt(len(surface[1]), surface[0]), 3, '数的是晶粒表面粒子的最近邻（表面缺配位）。'),\n ('third_shell', fmt(len(groups[2][1]), groups[2][0]), 2, '报告了第三壳层。'),\n ('bcc_assumption', fmt(8, lat['nn']), 2, '误认作体心立方，按 8 个最近邻计。'),\n ('mixed_shells', fmt(len(groups[1][1]), lat['nn']), 1, '距离取最近壳层，个数取第二壳层。')]\n pool, rejected = [], []\n for rule, value, plaus, reason in candidates:\n if value == right or value in [p[1] for p in pool]:\n rejected.append(dict(rule=rule, value=value, reason='与其他选项重复'))\n else:\n pool.append((rule, value, reason, plaus))\n pool.sort(key=lambda p: (-p[3], kit.digest(seed, spec['id'], p[0])))\n chosen = pool[:3]\n rejected += [dict(rule=p[0], value=p[1], reason='有效但未选（可信度排序）') for p in pool[3:]]\n order = kit.place(('correct', right, '中心粒子的最近壳层：12 个，%.6f nm（= a/√2）。' % lat['nn'], 3), chosen,\n spec.get('target_position'), seed, spec['id'], key=lambda p: p[0])\n options = [dict(label=l, value=p[1]) for l, p in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [p[0] == 'correct' for p in order])\n audit = [dict(label=l, value=p[1], rule=p[0], reason=p[2], is_correct=p[0] == 'correct') for l, p in zip(kit.LABELS, order)]\n question = ('%s For the particle nearest the centroid of all particles, how many particles form its nearest-neighbour shell, '\n 'and at what centre-to-centre distance? Distances are rounded to 0.01 nm.' % SUBJECT)\n shell_pts = [pts[centre_index(pts)]] + [pts[j] for j in groups[0][1]]\n return packet(spec, [dict(name=spec['asset'].rsplit('/', 1)[1], format='xyz', unit='nm', text=text)], question, options, key,\n audit, rejected, None, None,\n dict(particles=len(pts), shells=[dict(distance_nm=round(d, 6), count=len(g)) for d, g in groups[:3]],\n a_nm=lat['a'], table1=spec['table1'], limits='按论文 SAXS 晶胞参数构建的理想 FCC 模型，不是实测粒子坐标。'),\n kit.dmax(pts), kit.dmax(shell_pts), '中心粒子与最近壳层的最大间距', {spec['asset']: digest})\n\n\nNUMERIC = {\n 'cell_edge': dict(decimals=2, tol='0.005', sep='1.00', unit='nm', ability='perception',\n ask='What is the edge length of the conventional cubic unit cell of this particle lattice, in nm?'),\n 'd111': dict(decimals=2, tol='0.005', sep='1.00', unit='nm', ability='perception',\n ask='What is the spacing between adjacent close-packed (most densely populated) lattice planes of the particles, in nm?'),\n 'q_star': dict(decimals=4, tol='0.00005', sep='0.0050', unit='nm^-1', ability='inference',\n ask='Treat the particles as identical point scatterers on a perfect, infinite lattice with this geometry. At what '\n 'q (in nm⁻¹, q = 4π sinθ/λ) does the first (lowest-q) Bragg reflection with nonzero intensity appear?'),\n 'q_200': dict(decimals=4, tol='0.00005', sep='0.0050', unit='nm^-1', ability='inference',\n ask='Treat the particles as identical point scatterers on a perfect, infinite lattice with this geometry. At what '\n 'q (in nm⁻¹, q = 4π sinθ/λ) does the second distinct Bragg reflection with nonzero intensity appear?'),\n 'gold_fraction': dict(decimals=3, tol='0.0005', sep='0.050', unit='%', ability='inference',\n ask='Each particle is a solid gold sphere with a core diameter of %s nm and the DNA shell contains no gold. '\n 'Treating the lattice as perfect and infinite, what percentage of the total volume is gold?'),\n}\n\n\ndef numeric_candidates(ask, a, nn, core):\n s2, s3 = math.sqrt(2), math.sqrt(3)\n if ask == 'cell_edge':\n return a, [dict(rule='nearest_neighbour', value=nn, plausibility=3, reason='把最近邻间距当作晶胞边长。'),\n dict(rule='face_diagonal', value=a * s2, plausibility=2, reason='报告了面对角线（2 倍最近邻）。'),\n dict(rule='body_diagonal', value=a * s3, plausibility=1, reason='报告了体对角线。'),\n dict(rule='third_shell_distance', value=a * math.sqrt(1.5), plausibility=2, reason='把第三近邻距离当作晶胞边长。'),\n dict(rule='d111', value=a / s3, plausibility=2, reason='报告了密排面间距。'),\n dict(rule='d200', value=a / 2, plausibility=2, reason='报告了 (200) 面间距 a/2。'),\n dict(rule='primitive_cell_root', value=a / 4 ** (1 / 3), plausibility=2,\n reason='取初基胞体积（a³/4）的立方根，而问的是常规立方晶胞。')]\n if ask == 'd111':\n return a / s3, [dict(rule='d200', value=a / 2, plausibility=3, reason='报告了 (200) 面间距 a/2，不是最密排面。'),\n dict(rule='nearest_neighbour', value=nn, plausibility=2, reason='把最近邻间距当作面间距。'),\n dict(rule='in_layer_row_spacing', value=nn * s3 / 2, plausibility=2, reason='算成密排层内相邻原子行的间距。'),\n dict(rule='d220', value=a / (2 * s2), plausibility=2, reason='报告了 (220) 面间距。'),\n dict(rule='cell_edge', value=a, plausibility=2, reason='报告了晶胞边长而非面间距。'),\n dict(rule='half_nearest_neighbour', value=nn / 2, plausibility=1, reason='取最近邻间距的一半。')]\n if ask == 'q_star':\n return q_star(a), [dict(rule='q_100_forbidden', value=2 * math.pi / a, plausibility=3, reason='用 (100)，而 FCC 中 (100) 消光。'),\n dict(rule='q_from_nearest_neighbour', value=2 * math.pi / nn, plausibility=2, reason='把最近邻间距当作面间距。'),\n dict(rule='q_200', value=q_200(a), plausibility=3, reason='报告了第二个反射 (200)。'),\n dict(rule='missing_two_pi', value=s3 / a, plausibility=2, reason='漏掉 2π（把 1/d 当作 q）。'),\n dict(rule='per_angstrom', value=q_star(a) / 10, plausibility=1, reason='以 Å⁻¹ 数值报告。'),\n dict(rule='body_diagonal_spacing', value=2 * math.pi / (a * s3), plausibility=1, reason='把体对角线当作面间距。')]\n if ask == 'q_200':\n return q_200(a), [dict(rule='q_111_first_peak', value=q_star(a), plausibility=3, reason='报告了第一个反射 (111)。'),\n dict(rule='q_100_forbidden', value=2 * math.pi / a, plausibility=2, reason='把消光的 (100) 当作反射。'),\n dict(rule='q_220', value=2 * math.pi * 2 * s2 / a, plausibility=2, reason='报告了 (220)，跳过了 (200)。'),\n dict(rule='missing_two_pi', value=2 / a, plausibility=2, reason='漏掉 2π。'),\n dict(rule='q_from_nearest_neighbour', value=2 * math.pi / nn, plausibility=1, reason='把最近邻间距当作面间距。'),\n dict(rule='per_angstrom', value=q_200(a) / 10, plausibility=1, reason='以 Å⁻¹ 数值报告。')]\n f = gold_percent(a, core)\n return f, [dict(rule='one_particle_per_cell', value=f / 4, plausibility=3, reason='每个常规晶胞只算 1 个粒子（FCC 为 4 个）。'),\n dict(rule='two_particles_per_cell', value=f / 2, plausibility=2, reason='按体心立方每胞 2 个粒子计。'),\n dict(rule='diameter_as_radius', value=f * 8, plausibility=2, reason='把直径当半径代入球体积。'),\n dict(rule='nearest_neighbour_cube', value=f * 2 * math.sqrt(2) / 4, plausibility=2,\n reason='用最近邻间距的立方作为每个粒子的体积。'),\n dict(rule='fraction_not_percent', value=f / 100, plausibility=1, reason='给出了体积分数而非百分数。'),\n dict(rule='nearest_neighbour_as_cell_edge', value=f * 2 * math.sqrt(2), plausibility=2,\n reason='用最近邻间距当作常规晶胞边长（仍按每胞 4 个粒子）。'),\n dict(rule='four_per_primitive_cell', value=f * 4, plausibility=2, reason='用初基胞体积 a³/4，却仍按 4 个粒子计。')]\n\n\ndef build_numeric(spec, root, seed):\n text, pts, digest = load(root, spec['asset'])\n lat = lattice(pts, spec)\n ask, cfg = spec['ask'], NUMERIC[spec['ask']]\n value, cands = numeric_candidates(ask, lat['a'], lat['nn'], spec.get('core_nm'))\n picked, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=cfg['decimals'], tolerance=cfg['tol'],\n min_separation=cfg['sep'], seed=seed, context=spec['id'], lower=0,\n target=spec.get('target_position'),\n distractor_separation=str(float(cfg['sep']) / 2))\n options, audit = kit.label_numeric(value, picked, decimals=cfg['decimals'], unit=cfg['unit'], seed=seed, context=spec['id'],\n correct_reason='由坐标得 FCC：最近邻 12 个 %.4f nm，第二壳层 6 个 a = %.4f nm；按定义计算。'\n % (lat['nn'], lat['a']))\n key = kit.validate_numeric(options, value, decimals=cfg['decimals'], tolerance=cfg['tol'], min_separation=cfg['sep'],\n unit=cfg['unit'], distractor_separation=str(float(cfg['sep']) / 2))\n ask_text = cfg['ask'] % spec['core_nm'] if ask == 'gold_fraction' else cfg['ask']\n question = '%s %s' % (SUBJECT, ask_text)\n return packet(spec, [dict(name=spec['asset'].rsplit('/', 1)[1], format='xyz', unit='nm', text=text)], question, options, key,\n audit, rejected, dict(target=goal, achieved=rank),\n dict(value=kit.display(value, cfg['decimals']), unit=cfg['unit'], decimals=cfg['decimals'], tolerance=cfg['tol']),\n dict(particles=len(pts), nn_nm=lat['nn'], a_nm=lat['a'], table1=spec['table1'], core_nm=spec.get('core_nm'),\n limits='按论文 SAXS 晶胞参数构建的理想 FCC 模型；Bragg 位置对应无限完美晶格，不含形状因子与峰宽。'),\n kit.dmax(pts), lat['a'], '晶格周期：常规晶胞边长 a', {spec['asset']: digest})\n\n\ndef build_perception(spec, root, seed):\n if NUMERIC[spec['ask']]['ability'] != 'perception':\n raise ValueError('Not a perception quantity: ' + spec['ask'])\n return build_numeric(spec, root, seed)\n\n\ndef build_inference(spec, root, seed):\n if NUMERIC[spec['ask']]['ability'] != 'inference':\n raise ValueError('Not an inference quantity: ' + spec['ask'])\n return build_numeric(spec, root, seed)\n\n\nGOALS = {\n 'q_star': 'its first Bragg reflection (lowest q with nonzero intensity, identical point scatterers, q = 4π sinθ/λ) is closest to '\n 'q = %s nm⁻¹',\n 'nn': 'the centre-to-centre nearest-neighbour spacing of the particles is closest to %s nm',\n 'fraction': 'the nearest-neighbour spacing is as large as possible while at least %s %% of the volume is gold '\n '(solid gold cores of diameter %s nm; perfect infinite lattice)',\n}\n\n\ndef build_design(spec, root, seed):\n \"\"\"Design selection among four real linker choices (Table 1), each with a model crystallite.\"\"\"\n rows, inputs, hashes = [], [], {}\n for asset in spec['candidates']:\n text, pts, digest = load(root, asset)\n sub = dict(spec, a_nm=spec['edges'][asset])\n lat = lattice(pts, sub)\n name = asset.rsplit('/', 1)[1]\n linker = name[len('Au-FCC-'):-len('.xyz')]\n rows.append(dict(asset=asset, name=name, linker=linker, nn=lat['nn'], a=lat['a'], q=q_star(lat['a']),\n gold=gold_percent(lat['a'], spec['core_nm']), extent=kit.dmax(pts)))\n inputs.append(dict(name=name, format='xyz', unit='nm', text=text))\n hashes[asset] = digest\n goal, t = spec['goal'], spec['target']\n if goal in ('q_star', 'nn'):\n prop = 'q' if goal == 'q_star' else 'nn'\n ranked = sorted(rows, key=lambda r: abs(r[prop] - t))\n best, runner = ranked[0], ranked[1]\n if abs(runner[prop] - t) < 1.5 * abs(best[prop] - t) or abs(runner[prop] - t) - abs(best[prop] - t) < 0.02 * t:\n raise ValueError('Winning margin too small')\n wrong = {'q_star': [('q_from_nearest_neighbour', lambda r: 2 * math.pi / r['nn'], '把最近邻间距当作面间距（q = 2π/D）时它最接近目标。'),\n ('q_200_as_first', lambda r: q_200(r['a']), '把 (200) 当作首峰（q = 4π/a）时它最接近目标。'),\n ('q_100_forbidden', lambda r: 2 * math.pi / r['a'], '用消光的 (100)（q = 2π/a）时它最接近目标。')],\n 'nn': [('cell_edge_as_spacing', lambda r: r['a'], '把常规晶胞边长当作最近邻间距时它最接近目标。'),\n ('plane_spacing_as_spacing', lambda r: r['a'] / math.sqrt(3), '把密排面间距当作粒子间距时它最接近目标。'),\n ('face_diagonal', lambda r: r['a'] * math.sqrt(2), '把面对角线当作间距时它最接近目标。')]}[goal]\n why = {}\n for rule, f, reason in wrong:\n pick = min(rows, key=lambda r: abs(f(r) - t))\n if pick is not best and pick['linker'] not in why:\n why[pick['linker']] = (rule, reason, 3)\n verdict = lambda r: r is best\n evidence = lambda r: '%s = %.4f' % ('q*' if prop == 'q' else 'D', r[prop])\n for r in rows:\n if r is not best and r['linker'] not in why:\n why[r['linker']] = ('farther_from_target', '按正确定义离目标更远（%s）。' % evidence(r), 2)\n target_text = GOALS[goal] % t\n else:\n ok = [r for r in rows if r['gold'] >= t]\n if not ok:\n raise ValueError('No candidate meets the constraint')\n best = max(ok, key=lambda r: r['nn'])\n if min(abs(r['gold'] - t) for r in rows) < 0.05 * t:\n raise ValueError('A candidate sits too close to the constraint')\n why = {}\n for r in rows:\n if r is best:\n continue\n if r['gold'] < t:\n wrong_pass = r['gold'] * 8 >= t\n why[r['linker']] = ('violates_gold_constraint' if not wrong_pass else 'diameter_as_radius_passes',\n ('金含量 %.3f%% 低于要求；若把直径当半径（×8）会误判为满足。' % r['gold']) if wrong_pass\n else '金含量 %.3f%% 低于要求。' % r['gold'], 3 if wrong_pass else 2)\n elif r['gold'] == max(x['gold'] for x in rows):\n why[r['linker']] = ('highest_gold_not_largest_spacing', '金含量最高（%.3f%%），但间距不是满足条件中最大的。' % r['gold'], 2)\n else:\n why[r['linker']] = ('satisfies_but_smaller_spacing', '满足金含量（%.3f%%），但间距 %.2f nm 不是最大。' % (r['gold'], r['nn']), 2)\n target_text = GOALS['fraction'] % (t, spec['core_nm'])\n right = '%s (%s)' % (best['linker'], best['name'])\n others = [(why[r['linker']][0], '%s (%s)' % (r['linker'], r['name']), why[r['linker']][1], why[r['linker']][2])\n for r in rows if r is not best]\n reason_ok = {'q_star': 'q* = 2π√3/a = %.4f nm⁻¹，最接近目标。' % best['q'], 'nn': '最近邻 %.4f nm，最接近目标。' % best['nn'],\n 'fraction': '满足金含量（%.3f%%）的候选中最近邻最大（%.2f nm）。' % (best['gold'], best['nn'])}[goal]\n order = kit.place(('correct', right, reason_ok, 3), others, spec.get('target_position'), seed, spec['id'], key=lambda p: p[0])\n options = [dict(label=l, value=p[1]) for l, p in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [p[0] == 'correct' for p in order])\n audit = [dict(label=l, value=p[1], rule=p[0], reason=p[2], is_correct=p[0] == 'correct') for l, p in zip(kit.LABELS, order)]\n question = ('The four XYZ files list the gold-nanoparticle centres (nm) of model crystallites of DNA-linked gold-nanoparticle '\n 'superlattices assembled with four different duplex DNA linkers; each file is named after its linker and was built '\n 'from that linker\\'s published SAXS unit-cell size. %s You must choose one linker for a new superlattice such that %s. '\n 'Which linker should you choose?' % (CONDITIONS, target_text))\n return packet(spec, inputs, question, options, key, audit, [], None, None,\n dict(candidates=[{k: r[k] for k in ('linker', 'nn', 'a', 'q', 'gold')} for r in rows], goal=goal, target=t,\n design_note='设计选择：四个候选均为论文中实际做出的连接子，性质由模型坐标计算。',\n limits='按论文 SAXS 晶胞参数构建的理想 FCC 模型。'),\n max(r['extent'] for r in rows),\n max(r['a'] for r in rows), '晶格周期：候选中最大的常规晶胞边长 a', hashes)\n", "task_families/vortex.py": "\"\"\"Abrikosov vortex lattices (quantum, 100-1000 nm): paper-parameter models.\n\nInputs are the vortex-centre maps built by tools/build_vortex_assets.py: MgB2 at the four applied fields of Cottet et al.\n(arXiv:1401.4062) and BSCCO at the measured lattice constant of Schaefermeier et al. (arXiv:2602.13060). Questions concern the\nlattice spacing (356-855 nm), the vortex density, flux quantisation (one h/2e per vortex), the first SANS Bragg peak, and the\nchoice of field for a target lattice (design).\n\"\"\"\nimport math\nfrom . import kit\n\nVERSION = '0.1.0'\nPHI0 = 2.067833848e-15\nTOL = 1e-5\nPAPERS = {'cottet': 'Cottet et al. (arXiv:1401.4062; MgB2, cryo-Lorentz TEM at 5 K)',\n 'schaefermeier': 'Schaefermeier et al. (arXiv:2602.13060; BSCCO-2212, scanning NV magnetometry at 71 K)'}\n\n\ndef conditions(paper, field_text):\n return ('Model conditions: the only measured input is %s reported by %s; the vortices form an ideal triangular lattice with '\n 'exactly one superconducting flux quantum per vortex, no pinning disorder, lattice defects or thermal motion, and a uniform '\n 'field, which is the idealization the paper compares its images with; the map is a finite patch of about 97 vortices in an '\n 'arbitrary orientation.' % (field_text, PAPERS[paper]))\n\n\ndef load(root, asset):\n raw = (root / 'docs' / asset).read_bytes()\n text = raw.decode('utf-8')\n lines = text.splitlines()\n rows = [l.split() for l in lines[2:] if l.strip()]\n if int(lines[0]) != len(rows) or any(len(r) != 3 or r[0] != 'V' for r in rows):\n raise ValueError('Expected count, comment and \"V x y\" rows')\n return text, [(float(r[1]), float(r[2])) for r in rows], kit.sha256(raw)\n\n\ndef lattice_spacing(pts, expected):\n c = (math.fsum(p[0] for p in pts) / len(pts), math.fsum(p[1] for p in pts) / len(pts))\n i = min(range(len(pts)), key=lambda k: math.dist(pts[k], c))\n d = sorted(math.dist(pts[i], p) for j, p in enumerate(pts) if j != i)\n first = [x for x in d if x - d[0] <= TOL]\n if len(first) != 6:\n raise ValueError('Vortices do not form a triangular lattice around the centre')\n a = math.fsum(first) / 6\n if abs(a - expected) > 1e-3:\n raise ValueError('Lattice spacing does not match the published value')\n return a\n\n\ndef field_from(a): # tesla, a in nm\n return 2 * PHI0 / (math.sqrt(3) * (a * 1e-9) ** 2)\n\n\ndef spacing_from(b): # nm\n return math.sqrt(2 * PHI0 / (math.sqrt(3) * b)) * 1e9\n\n\ndef density(a): # vortices per um^2\n return 2 / (math.sqrt(3) * (a / 1000) ** 2)\n\n\ndef q10(a): # um^-1, first Bragg peak of the triangular lattice\n return 4 * math.pi / (math.sqrt(3) * a / 1000)\n\n\nSUBJECT = ('The file lists the vortex centres (nm) seen in a model image of the Abrikosov vortex lattice of a type-II superconductor '\n 'in a perpendicular magnetic field.')\nASK = {\n 'spacing': ('What is the vortex lattice spacing (centre-to-centre distance between neighbouring vortices), in nm?',\n 1, '0.05', '10.0', 'nm', 'perception'),\n 'density': ('How many vortices are there per square micrometre (areal vortex density)?', 3, '0.0005', '0.150', 'um^-2', 'perception'),\n 'field': ('Each vortex carries one superconducting flux quantum Φ0 = h/(2e) = 2.0678 × 10⁻¹⁵ Wb. What is the magnetic induction B '\n 'inside the superconductor that produces this lattice, in mT?', 3, '0.0005', '0.150', 'mT', 'inference'),\n 'flux': ('The magnetic induction inside the superconductor is B = %s mT. How much magnetic flux does each vortex carry, in units of '\n '10⁻¹⁵ Wb?', 3, '0.0005', '0.150', '1e-15 Wb', 'inference'),\n 'sans_q': ('In a small-angle neutron scattering experiment on this lattice, at what scattering vector q (q = 4π sinθ/λ) does the '\n 'first-order Bragg peak of the vortex lattice appear, in μm⁻¹?', 2, '0.005', '0.50', 'um^-1', 'inference'),\n}\n\n\ndef candidates(ask, a, b_mT):\n s3 = math.sqrt(3)\n if ask == 'spacing':\n return a, [dict(rule='row_spacing', value=a * s3 / 2, plausibility=3, reason='报告了相邻涡旋行的间距（√3/2）a。'),\n dict(rule='second_neighbour', value=a * s3, plausibility=2, reason='报告了次近邻距离 √3 a。'),\n dict(rule='square_lattice_guess', value=a * (s3 / 2) ** 0.5, plausibility=2, reason='按正方格子由密度反推间距。'),\n dict(rule='half_spacing', value=a / 2, plausibility=1, reason='报告了半个间距。'),\n dict(rule='double_spacing', value=2 * a, plausibility=2, reason='报告了隔一个涡旋的距离 2a。')]\n if ask == 'density':\n n = density(a)\n return n, [dict(rule='square_cell', value=1 / (a / 1000) ** 2, plausibility=3, reason='每个涡旋按 a² 的正方形面积计。'),\n dict(rule='triangle_cell', value=2 * n, plausibility=2, reason='用三角形面积（半个晶胞）当作每个涡旋的面积。'),\n dict(rule='half_density', value=n / 2, plausibility=2, reason='晶胞面积多乘了 2。'),\n dict(rule='circle_cell', value=1 / (math.pi * (a / 2000) ** 2), plausibility=2, reason='每个涡旋按直径为 a 的圆面积计。')]\n if ask == 'field':\n b = field_from(a) * 1e3\n return b, [dict(rule='square_lattice', value=PHI0 / (a * 1e-9) ** 2 * 1e3, plausibility=3, reason='按正方格子 B = Φ0/a²。'),\n dict(rule='flux_h_over_e', value=2 * b, plausibility=3, reason='用 h/e（单电子磁通量子）代替 h/2e。'),\n dict(rule='flux_h_over_4e', value=b / 2, plausibility=2, reason='磁通量子多除了 2。'),\n dict(rule='gauss_mT_slip', value=b * 10, plausibility=2, reason='高斯与毫特斯拉换算错（1 mT = 10 G）。'),\n dict(rule='second_neighbour_as_spacing', value=b / 3, plausibility=2, reason='把次近邻距离 √3a 当作晶格间距。')]\n if ask == 'flux':\n cell = math.sqrt(3) / 2 * (a * 1e-9) ** 2\n phi = b_mT * 1e-3 * cell * 1e15\n return phi, [dict(rule='h_over_e', value=phi * 2, plausibility=3, reason='报告了 h/e（把超导电子对的电荷当作 e）。'),\n dict(rule='square_cell', value=b_mT * 1e-3 * (a * 1e-9) ** 2 * 1e15, plausibility=3, reason='每个涡旋按 a² 面积计。'),\n dict(rule='triangle_cell', value=phi / 2, plausibility=2, reason='每个涡旋按三角形面积计。'),\n dict(rule='hbar_over_2e', value=phi / (2 * math.pi), plausibility=1, reason='报告了 ħ/(2e)，即 Φ0/2π。')]\n q = q10(a)\n return q, [dict(rule='two_pi_over_a', value=2 * math.pi / (a / 1000), plausibility=3, reason='用 2π/a，而三角格子首峰为 4π/(√3 a)。'),\n dict(rule='missing_two_pi', value=q / (2 * math.pi), plausibility=2, reason='漏掉 2π。'),\n dict(rule='second_order_peak', value=q * math.sqrt(3), plausibility=2, reason='报告了第二个峰（√3 倍）。'),\n dict(rule='square_lattice_q', value=2 * math.pi / (a * (math.sqrt(3) / 2) ** 0.5 / 1000), plausibility=2,\n reason='按等密度正方格子计算首峰。')]\n\n\ndef build(spec, root, seed, ability):\n ask = spec['ask']\n text_q, decimals, tol, sep, unit, want = ASK[ask]\n if want != ability:\n raise ValueError('Quantity %s is not %s' % (ask, ability))\n text, pts, digest = load(root, spec['asset'])\n a = lattice_spacing(pts, spec['spacing_nm'])\n b_mT = spec.get('field_mT')\n if ask == 'flux':\n text_q = text_q % kit.display(b_mT, 2)\n value, cands = candidates(ask, a, b_mT)\n picked, rejected, goal, rank = kit.choose_numeric(value, cands, decimals=decimals, tolerance=tol, min_separation=sep, seed=seed,\n context=spec['id'], lower=0, target=spec.get('target_position'),\n distractor_separation=str(float(sep) / 2))\n options, audit = kit.label_numeric(value, picked, decimals=decimals, unit=unit, seed=seed, context=spec['id'],\n correct_reason='三角涡旋晶格：a = %.3f nm，B = 2Φ0/(√3 a²) = %.4f mT，n = B/Φ0。' % (a, field_from(a) * 1e3))\n key = kit.validate_numeric(options, value, decimals=decimals, tolerance=tol, min_separation=sep, unit=unit,\n distractor_separation=str(float(sep) / 2))\n question = '%s %s %s' % (SUBJECT, conditions(spec['paper'], spec['measured_text']), text_q)\n return dict(question=question, scope=spec['scope'],\n inputs=[dict(name=spec['asset'].rsplit('/', 1)[1], format='vortex-map', unit='nm', text=text)],\n numeric=dict(value=kit.display(value, decimals), unit=unit, decimals=decimals, tolerance=tol),\n options=options, correct_label=key, option_audit=audit, excluded_candidates=rejected, rank=dict(target=goal, achieved=rank),\n checks=dict(vortices=len(pts), spacing_nm=a, field_mT=field_from(a) * 1e3, density_per_um2=density(a), q10_per_um=q10(a),\n limits='理想三角涡旋晶格（论文用作对比的同一理想化）；不含钉扎无序与热涨落。'),\n scales=dict(input_nm=max(math.dist(p, q) for p in pts for q in pts), reasoning_nm=a, reasoning_definition='涡旋晶格间距 a'),\n input_hashes={spec['asset']: digest})\n\n\ndef build_geometry(spec, root, seed):\n return build(spec, root, seed, 'perception')\n\n\ndef build_inference(spec, root, seed):\n return build(spec, root, seed, 'inference')\n\n\nGOALS = {'spacing': ('the vortex lattice spacing is closest to %g nm', lambda a: a),\n 'sans_q': ('the first-order small-angle-neutron-scattering Bragg peak of the vortex lattice (q = 4π sinθ/λ) is closest to %g μm⁻¹',\n q10),\n 'min_density': ('the field is as low as possible while the areal vortex density is at least %g vortices per square micrometre',\n density)}\nWRONG = {'spacing': [('row_spacing', lambda a: a * math.sqrt(3) / 2, '把行间距当作晶格间距'),\n ('second_neighbour', lambda a: a * math.sqrt(3), '把次近邻距离当作晶格间距')],\n 'sans_q': [('two_pi_over_a', lambda a: 2 * math.pi / (a / 1000), '用 2π/a 计算首峰'),\n ('second_order_peak', lambda a: q10(a) * math.sqrt(3), '用第二个峰')],\n 'min_density': [('square_cell', lambda a: 1 / (a / 1000) ** 2, '每个涡旋按 a² 面积计'),\n ('half_density', lambda a: density(a) / 2, '晶胞面积多乘 2')]}\n\n\ndef build_design(spec, root, seed):\n rows, inputs, hashes = [], [], {}\n for asset, (label, b_mT, a_exp) in zip(spec['candidates'], spec['fields']):\n text, pts, digest = load(root, asset)\n a = lattice_spacing(pts, a_exp)\n rows.append(dict(label=label, name=asset.rsplit('/', 1)[1], a=a, b=b_mT))\n inputs.append(dict(name=asset.rsplit('/', 1)[1], format='vortex-map', unit='nm', text=text))\n hashes[asset] = digest\n goal, t = spec['goal'], spec['target']\n text_goal, prop = GOALS[goal]\n why = {}\n if goal == 'min_density':\n ok = [r for r in rows if prop(r['a']) >= t]\n if not ok or min(abs(prop(r['a']) - t) for r in rows) < 0.2:\n raise ValueError('No candidate meets the target, or one sits too close to it')\n best = min(ok, key=lambda r: r['b'])\n for r in rows:\n if r is best:\n continue\n fooled = [rule for rule, f, _ in WRONG[goal] if (f(r['a']) >= t) != (prop(r['a']) >= t)]\n if prop(r['a']) < t:\n why[r['label']] = (('passes_if_' + fooled[0]) if fooled else 'too_sparse',\n '密度 %.2f /μm²，未达到 %g%s。' % (prop(r['a']), t, '；若%s会误判为满足' % dict((x, z) for x, _, z in WRONG[goal])[fooled[0]] if fooled else ''),\n 3 if fooled else 2)\n else:\n why[r['label']] = ('meets_but_higher_field', '密度 %.2f /μm² 满足，但磁场更高。' % prop(r['a']), 2)\n reason_ok = '满足密度要求的候选中磁场最低（密度 %.2f /μm²）。' % prop(best['a'])\n else:\n ranked = sorted(rows, key=lambda r: abs(prop(r['a']) - t))\n best, runner = ranked[0], ranked[1]\n if abs(prop(runner['a']) - t) < 1.5 * abs(prop(best['a']) - t) or abs(prop(runner['a']) - t) - abs(prop(best['a']) - t) < 0.03 * t:\n raise ValueError('Winning margin too small')\n for rule, f, note in WRONG[goal]:\n pick = min(rows, key=lambda r: abs(f(r['a']) - t))\n if pick is not best and pick['label'] not in why:\n why[pick['label']] = (rule, '%s时它最接近目标（%.2f）。' % (note, f(pick['a'])), 3)\n for r in rows:\n if r is not best and r['label'] not in why:\n why[r['label']] = ('farther_from_target', '正确计算为 %.2f，离目标更远。' % prop(r['a']), 2)\n reason_ok = '正确计算为 %.2f，最接近目标。' % prop(best['a'])\n label = lambda r: '%s (%s)' % (r['label'], r['name'])\n others = [(why[r['label']][0], label(r), why[r['label']][1], why[r['label']][2]) for r in rows if r is not best]\n order = kit.place(('correct', label(best), reason_ok, 3), others, spec.get('target_position'), seed, spec['id'], key=lambda p: p[0])\n options = [dict(label=l, value=p[1]) for l, p in zip(kit.LABELS, order)]\n key = kit.validate_verdicts(options, [p[0] == 'correct' for p in order])\n audit = [dict(label=l, value=p[1], rule=p[0], reason=p[2], is_correct=p[0] == 'correct') for l, p in zip(kit.LABELS, order)]\n question = ('The four files list the vortex centres (nm) in model images of the Abrikosov vortex lattice of an MgB2 crystal at four '\n 'applied fields (files named by field). %s You must choose one applied field such that %s. Which field should you choose?'\n % (conditions('cottet', 'the applied magnetic field of each image'), text_goal % t))\n return dict(question=question, scope=spec['scope'], inputs=inputs, numeric=None, options=options, correct_label=key,\n option_audit=audit, excluded_candidates=[], rank=None,\n checks=dict(candidates=[dict(field=r['label'], spacing_nm=r['a'], value=prop(r['a'])) for r in rows], goal=goal, target=t,\n design_note='设计选择：候选为论文中实际施加的磁场，性质由模型涡旋图计算（推断的逆问题）。',\n limits='理想三角涡旋晶格；论文指出 188.7 G 时单个涡旋已难以分辨。'),\n scales=dict(input_nm=12 * max(r['a'] for r in rows), reasoning_nm=max(r['a'] for r in rows),\n reasoning_definition='候选中最大的涡旋晶格间距'),\n input_hashes=hashes)\n", "family_engine.py": "\"\"\"Run reusable task families over a manifest of real inputs: define -> construct -> verify.\n\nNo model/API calls. Every instance is built by its family function, all four options\nare verified, and student packets (no answers, evidence or mechanisms) are written\nseparately from reviewer packets. Output directories are never overwritten.\nDevelopment pilots only: nothing here admits questions to the catalog.\n\npython family_engine.py --manifest templates/family-manifest.json --out runs/family-new --seed geobench-family-v1\n\"\"\"\nimport argparse\nimport hashlib\nimport json\nfrom collections import Counter\nfrom pathlib import Path\nfrom task_families import FAMILIES, kit\n\nROOT = Path(__file__).resolve().parent\nVERSION = '0.1.0'\nMODULES = {\n 'M0': '范围与尺度：spec.scope + scales（输入尺度、推理尺度定义）',\n 'M1': '材料：docs/assets 输入、来源、许可与 SHA-256',\n 'M2': '证据：计算器复核或数据集性质记录（审核侧）',\n 'M3': '题型契约：registry.json 中的族定义与适用条件',\n 'M4': '构造：族函数生成题干、正确值与候选错误机制',\n 'M5': '质量：四项逐一核验、唯一性、分隔、捷径诊断',\n 'M6': '导出：学生包 / 审核包分离与运行快照',\n}\n\n\ndef code_files():\n files = sorted((ROOT / 'task_families').glob('*.py')) + [ROOT / 'family_engine.py', ROOT / 'template_engine.py',\n ROOT / 'tools/recompute_materials_batch.py',\n ROOT / 'tools/recompute_materials_batch2.py']\n return {str(p.relative_to(ROOT)).replace('\\\\', '/'): p for p in files}\n\n\ndef build_instance(spec, seed):\n family = FAMILIES[spec['family']]\n if not spec.get('scope', '').strip() or not spec.get('source', '').strip():\n raise ValueError('Missing scope or source')\n asset = (ROOT / 'docs' / spec['asset']).resolve()\n if not asset.is_relative_to((ROOT / 'docs/assets').resolve()):\n raise ValueError('Asset must stay inside docs/assets')\n return family, family['build'](spec, ROOT, seed)\n\n\ndef run(manifest_path, out, seed='geobench-family-v1'):\n manifest_path, out = Path(manifest_path), Path(out)\n if out.exists():\n raise ValueError('Output exists; use a new directory to preserve history')\n manifest = json.loads(manifest_path.read_text(encoding='utf-8'))\n ids = [x['id'] for x in manifest['items']]\n if not ids or len(set(ids)) != len(ids):\n raise ValueError('Empty batch or duplicate ID')\n students, numeric_students, teachers, stages, failures = [], [], [], [], []\n counters = Counter()\n for spec in manifest['items']:\n # Batch-level balance: within each family, correct positions cycle A..D from a seeded offset.\n offset = kit.digest(seed, spec['family'], 'offset')[0] % 4\n spec = dict(spec, target_position=1 + (offset + counters[spec['family']]) % 4)\n counters[spec['family']] += 1\n try:\n family, built = build_instance(spec, seed)\n except (ValueError, KeyError) as error:\n failures.append(dict(id=spec['id'], family=spec['family'], stage='construct/verify', reason=str(error)))\n continue\n students.append(dict(id=spec['id'], family=spec['family'], ability=family['ability'],\n question=built['question'], scope=built['scope'], inputs=built['inputs'],\n options=built['options'], response_format='one label: A/B/C/D'))\n if built['numeric']:\n n = built['numeric']\n numeric_students.append(dict(id='N-' + spec['id'], family=spec['family'], ability=family['ability'],\n question=built['question'], scope=built['scope'], inputs=built['inputs'],\n response_format=dict(value='one number rounded to %d decimals' % n['decimals'],\n unit=n['unit'])))\n shortcuts = None\n if built['rank']:\n pairs = [(o['label'], o['value']) for o in built['options']]\n shortcuts = dict(kit.rank_shortcuts(pairs, built['correct_label']),\n mirror_pair_cue=kit.mirror_pair_cue(pairs, built['correct_label']))\n teachers.append(dict(id=spec['id'], family=spec['family'], family_version=family['version'],\n ability=family['ability'], correct_label=built['correct_label'],\n numeric_answer=built['numeric'], option_audit=built['option_audit'],\n excluded_candidates=built['excluded_candidates'], rank=built['rank'],\n rank_shortcuts=shortcuts, checks=built['checks'], scales=built['scales'],\n source=spec['source'], license=spec.get('license', ''), legacy_qa=spec.get('legacy_qa'),\n input_hashes=built['input_hashes'], seed=seed, target_position=spec['target_position'],\n option_order=built.get('option_order') or ('numeric ascending (label = rank)' if built['rank'] else 'correct at batch-balanced target; others sha256-sorted'),\n human_review='pending', catalog_admitted=False))\n stages.append(dict(id=spec['id'], family=spec['family'],\n define=dict(family=spec['family'], version=family['version'], ability=family['ability'],\n output=family['output'], module=family['module']),\n construct=dict(inputs=[dict(name=i['name'], format=i['format'], chars=len(i['text']))\n for i in built['inputs']],\n candidates_considered=len(built['option_audit']) + len(built['excluded_candidates'])),\n verify=dict(four_options_verified=True, unique_correct=True, correct_label=built['correct_label'],\n checks=sorted(k for k, v in built['checks'].items() if v is True)),\n modules=MODULES))\n positions = Counter(t['correct_label'] for t in teachers)\n by_family = {}\n for t in teachers:\n f = by_family.setdefault(t['family'], dict(passed=0, shortcut_hits=Counter()))\n f['passed'] += 1\n for k, v in (t['rank_shortcuts'] or {}).items():\n f['shortcut_hits'][k] += int(v)\n for f in failures:\n by_family.setdefault(f['family'], dict(passed=0, shortcut_hits=Counter()))\n for name, f in by_family.items():\n f['attempted'] = sum(1 for s in manifest['items'] if s['family'] == name)\n f['shortcut_hits'] = dict(f['shortcut_hits'])\n code = code_files()\n report = dict(version=VERSION, kind='reusable_family_development_pilot', seed=seed,\n attempted=len(ids), passed=len(teachers), failures=failures, model_calls=0,\n catalog_admitted=0, human_review='pending', by_family=by_family,\n correct_position_counts={l: positions.get(l, 0) for l in kit.LABELS},\n manifest_sha256=kit.sha256(manifest_path.read_bytes()),\n registry_sha256=kit.sha256((ROOT / 'templates/registry.json').read_bytes()),\n code_sha256={k: kit.sha256(p.read_bytes()) for k, p in code.items()},\n difficulty_note='程序通过只说明四项已核验且唯一正确；难度、迷惑性与科学意义仍需人工审核与模型实验。',\n limits='开发试跑，不计入题库；模板与来源选择待人工审核。')\n out.mkdir(parents=True)\n for name, data in [('student-packets.json', students), ('numeric-student-packets.json', numeric_students),\n ('private-answers.json', teachers), ('stage-records.json', stages), ('verification.json', report)]:\n (out / name).write_text(json.dumps(data, ensure_ascii=False, indent=2) + '\\n', encoding='utf-8', newline='\\n')\n snap = out / 'snapshot'\n for rel, p in code.items():\n (snap / rel).parent.mkdir(parents=True, exist_ok=True)\n (snap / rel).write_bytes(p.read_bytes())\n (snap / 'manifest.json').write_bytes(manifest_path.read_bytes())\n (snap / 'registry.json').write_bytes((ROOT / 'templates/registry.json').read_bytes())\n return report\n\n\nif __name__ == '__main__':\n p = argparse.ArgumentParser(description=__doc__)\n p.add_argument('--manifest', type=Path, required=True)\n p.add_argument('--out', type=Path, required=True)\n p.add_argument('--seed', default='geobench-family-v1')\n a = p.parse_args()\n r = run(a.manifest, a.out, a.seed)\n print(json.dumps(dict(attempted=r['attempted'], passed=r['passed'], failures=r['failures'],\n positions=r['correct_position_counts'], model_calls=0), ensure_ascii=False))\n" }, "run": "family-pilot-v37", "note": "Public development examples; student packets and reviewer packets are separate. All pending human audit; no catalog admissions; not a hidden test set." }