{ "assessment": { "b29_ambiguity_preserved": true, "both_candidate_states_mapped": true, "clinical_readiness_established": false, "complete_force_field_validated": false, "coordinates_used_to_select_or_rank_mappings": false, "each_full_mapping_covers_507_unique_graph_nodes_and_pdb_serials": true, "full_mapping_count_by_state": { "active_open": 16, "inactive_closed": 16 }, "openmm_system_created": false, "target_md_run": false, "whole_system_microstate_assigned": false }, "candidate_pdb_before_after_hashes": { "active_open": { "after": "2ee2d8cb8479c1a881704725c13462a84134b6f47313fe2d78d5f8382decdccc", "before": "2ee2d8cb8479c1a881704725c13462a84134b6f47313fe2d78d5f8382decdccc", "unchanged": true }, "inactive_closed": { "after": "2da23e028fef992f097ad06d5899caba30826fbf7cfde22d2fd2862cd790f07e", "before": "2da23e028fef992f097ad06d5899caba30826fbf7cfde22d2fd2862cd790f07e", "unchanged": true } }, "diagnostics": [], "graph_atoms": [ { "element": "N", "graph_atom_index_zero_based": 0, "graph_node_id": "atom_0001", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 1, "graph_node_id": "atom_0002", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 2, "graph_node_id": "atom_0003", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 3, "graph_node_id": "atom_0004", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 4, "graph_node_id": "atom_0005", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 5, "graph_node_id": "atom_0006", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 6, "graph_node_id": "atom_0007", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 7, "graph_node_id": "atom_0008", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 8, "graph_node_id": "atom_0009", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 9, "graph_node_id": "atom_0010", "provenance": { "atom_name": "CG1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 10, "graph_node_id": "atom_0011", "provenance": { "atom_name": "CG2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 11, "graph_node_id": "atom_0012", "provenance": { "atom_name": "CD1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 12, "graph_node_id": "atom_0013", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 13, "graph_node_id": "atom_0014", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 14, "graph_node_id": "atom_0015", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 15, "graph_node_id": "atom_0016", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 16, "graph_node_id": "atom_0017", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 17, "graph_node_id": "atom_0018", "provenance": { "atom_name": "CG1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 18, "graph_node_id": "atom_0019", "provenance": { "atom_name": "CG2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 19, "graph_node_id": "atom_0020", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 20, "graph_node_id": "atom_0021", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 21, "graph_node_id": "atom_0022", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 22, "graph_node_id": "atom_0023", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 23, "graph_node_id": "atom_0024", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 24, "graph_node_id": "atom_0025", "provenance": { "atom_name": "CG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 25, "graph_node_id": "atom_0026", "provenance": { "atom_name": "CD", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 26, "graph_node_id": "atom_0027", "provenance": { "atom_name": "OE1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 27, "graph_node_id": "atom_0028", "provenance": { "atom_name": "OE2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 28, "graph_node_id": "atom_0029", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 29, "graph_node_id": "atom_0030", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 30, "graph_node_id": "atom_0031", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 31, "graph_node_id": "atom_0032", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 32, "graph_node_id": "atom_0033", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 33, "graph_node_id": "atom_0034", "provenance": { "atom_name": "CG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 34, "graph_node_id": "atom_0035", "provenance": { "atom_name": "CD", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 35, "graph_node_id": "atom_0036", "provenance": { "atom_name": "OE1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 36, "graph_node_id": "atom_0037", "provenance": { "atom_name": "NE2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 37, "graph_node_id": "atom_0038", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 38, "graph_node_id": "atom_0039", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 39, "graph_node_id": "atom_0040", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 40, "graph_node_id": "atom_0041", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 41, "graph_node_id": "atom_0042", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "S", "graph_atom_index_zero_based": 42, "graph_node_id": "atom_0043", "provenance": { "atom_name": "SG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 43, "graph_node_id": "atom_0044", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 44, "graph_node_id": "atom_0045", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 45, "graph_node_id": "atom_0046", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 46, "graph_node_id": "atom_0047", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 47, "graph_node_id": "atom_0048", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "S", "graph_atom_index_zero_based": 48, "graph_node_id": "atom_0049", "provenance": { "atom_name": "SG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 49, "graph_node_id": "atom_0050", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 8, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 50, "graph_node_id": "atom_0051", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 8, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 51, "graph_node_id": "atom_0052", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 8, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 52, "graph_node_id": "atom_0053", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 8, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 53, "graph_node_id": "atom_0054", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 8, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 54, "graph_node_id": "atom_0055", "provenance": { "atom_name": "OG1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 8, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 55, "graph_node_id": "atom_0056", "provenance": { "atom_name": "CG2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 8, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 56, "graph_node_id": "atom_0057", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 57, "graph_node_id": "atom_0058", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 58, "graph_node_id": "atom_0059", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 59, "graph_node_id": "atom_0060", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 60, "graph_node_id": "atom_0061", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 61, "graph_node_id": "atom_0062", "provenance": { "atom_name": "OG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 62, "graph_node_id": "atom_0063", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 63, "graph_node_id": "atom_0064", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 64, "graph_node_id": "atom_0065", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 65, "graph_node_id": "atom_0066", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 66, "graph_node_id": "atom_0067", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 67, "graph_node_id": "atom_0068", "provenance": { "atom_name": "CG1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 68, "graph_node_id": "atom_0069", "provenance": { "atom_name": "CG2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 69, "graph_node_id": "atom_0070", "provenance": { "atom_name": "CD1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ILE", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 70, "graph_node_id": "atom_0071", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 71, "graph_node_id": "atom_0072", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 72, "graph_node_id": "atom_0073", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 73, "graph_node_id": "atom_0074", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 74, "graph_node_id": "atom_0075", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "S", "graph_atom_index_zero_based": 75, "graph_node_id": "atom_0076", "provenance": { "atom_name": "SG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 76, "graph_node_id": "atom_0077", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 77, "graph_node_id": "atom_0078", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 78, "graph_node_id": "atom_0079", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 79, "graph_node_id": "atom_0080", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 80, "graph_node_id": "atom_0081", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 81, "graph_node_id": "atom_0082", "provenance": { "atom_name": "OG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 82, "graph_node_id": "atom_0083", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 83, "graph_node_id": "atom_0084", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 84, "graph_node_id": "atom_0085", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 85, "graph_node_id": "atom_0086", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 86, "graph_node_id": "atom_0087", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 87, "graph_node_id": "atom_0088", "provenance": { "atom_name": "CG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 88, "graph_node_id": "atom_0089", "provenance": { "atom_name": "CD1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 89, "graph_node_id": "atom_0090", "provenance": { "atom_name": "CD2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 90, "graph_node_id": "atom_0091", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 91, "graph_node_id": "atom_0092", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 92, "graph_node_id": "atom_0093", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 93, "graph_node_id": "atom_0094", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 94, "graph_node_id": "atom_0095", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 95, "graph_node_id": "atom_0096", "provenance": { "atom_name": "CG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 96, "graph_node_id": "atom_0097", "provenance": { "atom_name": "CD1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 97, "graph_node_id": "atom_0098", "provenance": { "atom_name": "CD2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 98, "graph_node_id": "atom_0099", "provenance": { "atom_name": "CE1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 99, "graph_node_id": "atom_0100", "provenance": { "atom_name": "CE2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 100, "graph_node_id": "atom_0101", "provenance": { "atom_name": "CZ", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 101, "graph_node_id": "atom_0102", "provenance": { "atom_name": "OH", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 102, "graph_node_id": "atom_0103", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 103, "graph_node_id": "atom_0104", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 104, "graph_node_id": "atom_0105", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 105, "graph_node_id": "atom_0106", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 106, "graph_node_id": "atom_0107", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 107, "graph_node_id": "atom_0108", "provenance": { "atom_name": "CG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 108, "graph_node_id": "atom_0109", "provenance": { "atom_name": "CD", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 109, "graph_node_id": "atom_0110", "provenance": { "atom_name": "OE1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 110, "graph_node_id": "atom_0111", "provenance": { "atom_name": "NE2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 111, "graph_node_id": "atom_0112", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 112, "graph_node_id": "atom_0113", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 113, "graph_node_id": "atom_0114", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 114, "graph_node_id": "atom_0115", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 115, "graph_node_id": "atom_0116", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 116, "graph_node_id": "atom_0117", "provenance": { "atom_name": "CG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 117, "graph_node_id": "atom_0118", "provenance": { "atom_name": "CD1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 118, "graph_node_id": "atom_0119", "provenance": { "atom_name": "CD2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 119, "graph_node_id": "atom_0120", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 120, "graph_node_id": "atom_0121", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 121, "graph_node_id": "atom_0122", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 122, "graph_node_id": "atom_0123", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 123, "graph_node_id": "atom_0124", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 124, "graph_node_id": "atom_0125", "provenance": { "atom_name": "CG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 125, "graph_node_id": "atom_0126", "provenance": { "atom_name": "CD", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 126, "graph_node_id": "atom_0127", "provenance": { "atom_name": "OE1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 127, "graph_node_id": "atom_0128", "provenance": { "atom_name": "OE2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 128, "graph_node_id": "atom_0129", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 129, "graph_node_id": "atom_0130", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 130, "graph_node_id": "atom_0131", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 131, "graph_node_id": "atom_0132", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 132, "graph_node_id": "atom_0133", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 133, "graph_node_id": "atom_0134", "provenance": { "atom_name": "CG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 134, "graph_node_id": "atom_0135", "provenance": { "atom_name": "OD1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 135, "graph_node_id": "atom_0136", "provenance": { "atom_name": "ND2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 136, "graph_node_id": "atom_0137", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 137, "graph_node_id": "atom_0138", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 138, "graph_node_id": "atom_0139", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 139, "graph_node_id": "atom_0140", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 140, "graph_node_id": "atom_0141", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 141, "graph_node_id": "atom_0142", "provenance": { "atom_name": "CG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 142, "graph_node_id": "atom_0143", "provenance": { "atom_name": "CD1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 143, "graph_node_id": "atom_0144", "provenance": { "atom_name": "CD2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 144, "graph_node_id": "atom_0145", "provenance": { "atom_name": "CE1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 145, "graph_node_id": "atom_0146", "provenance": { "atom_name": "CE2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 146, "graph_node_id": "atom_0147", "provenance": { "atom_name": "CZ", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 147, "graph_node_id": "atom_0148", "provenance": { "atom_name": "OH", "chain": "A", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 148, "graph_node_id": "atom_0149", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 20, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 149, "graph_node_id": "atom_0150", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 20, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 150, "graph_node_id": "atom_0151", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 20, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 151, "graph_node_id": "atom_0152", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 20, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 152, "graph_node_id": "atom_0153", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 20, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "S", "graph_atom_index_zero_based": 153, "graph_node_id": "atom_0154", "provenance": { "atom_name": "SG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 20, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 154, "graph_node_id": "atom_0155", "provenance": { "atom_name": "N", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 155, "graph_node_id": "atom_0156", "provenance": { "atom_name": "CA", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 156, "graph_node_id": "atom_0157", "provenance": { "atom_name": "C", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 157, "graph_node_id": "atom_0158", "provenance": { "atom_name": "O", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 158, "graph_node_id": "atom_0159", "provenance": { "atom_name": "CB", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 159, "graph_node_id": "atom_0160", "provenance": { "atom_name": "CG", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 160, "graph_node_id": "atom_0161", "provenance": { "atom_name": "OD1", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 161, "graph_node_id": "atom_0162", "provenance": { "atom_name": "ND2", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 162, "graph_node_id": "atom_0163", "provenance": { "atom_name": "OXT", "chain": "A", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 163, "graph_node_id": "atom_0164", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 164, "graph_node_id": "atom_0165", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 165, "graph_node_id": "atom_0166", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 166, "graph_node_id": "atom_0167", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 167, "graph_node_id": "atom_0168", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 168, "graph_node_id": "atom_0169", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 169, "graph_node_id": "atom_0170", "provenance": { "atom_name": "CD1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 170, "graph_node_id": "atom_0171", "provenance": { "atom_name": "CD2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 171, "graph_node_id": "atom_0172", "provenance": { "atom_name": "CE1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 172, "graph_node_id": "atom_0173", "provenance": { "atom_name": "CE2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 173, "graph_node_id": "atom_0174", "provenance": { "atom_name": "CZ", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 1, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 174, "graph_node_id": "atom_0175", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 175, "graph_node_id": "atom_0176", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 176, "graph_node_id": "atom_0177", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 177, "graph_node_id": "atom_0178", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 178, "graph_node_id": "atom_0179", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 179, "graph_node_id": "atom_0180", "provenance": { "atom_name": "CG1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 180, "graph_node_id": "atom_0181", "provenance": { "atom_name": "CG2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 2, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 181, "graph_node_id": "atom_0182", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 182, "graph_node_id": "atom_0183", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 183, "graph_node_id": "atom_0184", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 184, "graph_node_id": "atom_0185", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 185, "graph_node_id": "atom_0186", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 186, "graph_node_id": "atom_0187", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 187, "graph_node_id": "atom_0188", "provenance": { "atom_name": "OD1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 188, "graph_node_id": "atom_0189", "provenance": { "atom_name": "ND2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ASN", "residue_number": 3, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 189, "graph_node_id": "atom_0190", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 190, "graph_node_id": "atom_0191", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 191, "graph_node_id": "atom_0192", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 192, "graph_node_id": "atom_0193", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 193, "graph_node_id": "atom_0194", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 194, "graph_node_id": "atom_0195", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 195, "graph_node_id": "atom_0196", "provenance": { "atom_name": "CD", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 196, "graph_node_id": "atom_0197", "provenance": { "atom_name": "OE1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 197, "graph_node_id": "atom_0198", "provenance": { "atom_name": "NE2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLN", "residue_number": 4, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 198, "graph_node_id": "atom_0199", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 199, "graph_node_id": "atom_0200", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 200, "graph_node_id": "atom_0201", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 201, "graph_node_id": "atom_0202", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 202, "graph_node_id": "atom_0203", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 203, "graph_node_id": "atom_0204", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 204, "graph_node_id": "atom_0205", "provenance": { "atom_name": "ND1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 205, "graph_node_id": "atom_0206", "provenance": { "atom_name": "CD2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 206, "graph_node_id": "atom_0207", "provenance": { "atom_name": "CE1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 207, "graph_node_id": "atom_0208", "provenance": { "atom_name": "NE2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 5, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 208, "graph_node_id": "atom_0209", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 209, "graph_node_id": "atom_0210", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 210, "graph_node_id": "atom_0211", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 211, "graph_node_id": "atom_0212", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 212, "graph_node_id": "atom_0213", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 213, "graph_node_id": "atom_0214", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 214, "graph_node_id": "atom_0215", "provenance": { "atom_name": "CD1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 215, "graph_node_id": "atom_0216", "provenance": { "atom_name": "CD2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 6, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 216, "graph_node_id": "atom_0217", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 217, "graph_node_id": "atom_0218", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 218, "graph_node_id": "atom_0219", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 219, "graph_node_id": "atom_0220", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 220, "graph_node_id": "atom_0221", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "S", "graph_atom_index_zero_based": 221, "graph_node_id": "atom_0222", "provenance": { "atom_name": "SG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 7, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 222, "graph_node_id": "atom_0223", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 8, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 223, "graph_node_id": "atom_0224", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 8, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 224, "graph_node_id": "atom_0225", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 8, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 225, "graph_node_id": "atom_0226", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 8, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 226, "graph_node_id": "atom_0227", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 227, "graph_node_id": "atom_0228", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 228, "graph_node_id": "atom_0229", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 229, "graph_node_id": "atom_0230", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 230, "graph_node_id": "atom_0231", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 231, "graph_node_id": "atom_0232", "provenance": { "atom_name": "OG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "SER", "residue_number": 9, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 232, "graph_node_id": "atom_0233", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 233, "graph_node_id": "atom_0234", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 234, "graph_node_id": "atom_0235", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 235, "graph_node_id": "atom_0236", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 236, "graph_node_id": "atom_0237", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 237, "graph_node_id": "atom_0238", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 238, "graph_node_id": "atom_0239", "provenance": { "atom_name": "ND1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 239, "graph_node_id": "atom_0240", "provenance": { "atom_name": "CD2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 240, "graph_node_id": "atom_0241", "provenance": { "atom_name": "CE1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 241, "graph_node_id": "atom_0242", "provenance": { "atom_name": "NE2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "HIS", "residue_number": 10, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 242, "graph_node_id": "atom_0243", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 243, "graph_node_id": "atom_0244", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 244, "graph_node_id": "atom_0245", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 245, "graph_node_id": "atom_0246", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 246, "graph_node_id": "atom_0247", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 247, "graph_node_id": "atom_0248", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 248, "graph_node_id": "atom_0249", "provenance": { "atom_name": "CD1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 249, "graph_node_id": "atom_0250", "provenance": { "atom_name": "CD2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 11, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 250, "graph_node_id": "atom_0251", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 251, "graph_node_id": "atom_0252", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 252, "graph_node_id": "atom_0253", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 253, "graph_node_id": "atom_0254", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 254, "graph_node_id": "atom_0255", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 255, "graph_node_id": "atom_0256", "provenance": { "atom_name": "CG1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 256, "graph_node_id": "atom_0257", "provenance": { "atom_name": "CG2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 12, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 257, "graph_node_id": "atom_0258", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 258, "graph_node_id": "atom_0259", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 259, "graph_node_id": "atom_0260", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 260, "graph_node_id": "atom_0261", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 261, "graph_node_id": "atom_0262", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 262, "graph_node_id": "atom_0263", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 263, "graph_node_id": "atom_0264", "provenance": { "atom_name": "CD", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 264, "graph_node_id": "atom_0265", "provenance": { "atom_name": "OE1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 265, "graph_node_id": "atom_0266", "provenance": { "atom_name": "OE2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 13, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 266, "graph_node_id": "atom_0267", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ALA", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 267, "graph_node_id": "atom_0268", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ALA", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 268, "graph_node_id": "atom_0269", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ALA", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 269, "graph_node_id": "atom_0270", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ALA", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 270, "graph_node_id": "atom_0271", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ALA", "residue_number": 14, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 271, "graph_node_id": "atom_0272", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 272, "graph_node_id": "atom_0273", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 273, "graph_node_id": "atom_0274", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 274, "graph_node_id": "atom_0275", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 275, "graph_node_id": "atom_0276", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 276, "graph_node_id": "atom_0277", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 277, "graph_node_id": "atom_0278", "provenance": { "atom_name": "CD1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 278, "graph_node_id": "atom_0279", "provenance": { "atom_name": "CD2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 15, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 279, "graph_node_id": "atom_0280", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 280, "graph_node_id": "atom_0281", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 281, "graph_node_id": "atom_0282", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 282, "graph_node_id": "atom_0283", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 283, "graph_node_id": "atom_0284", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 284, "graph_node_id": "atom_0285", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 285, "graph_node_id": "atom_0286", "provenance": { "atom_name": "CD1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 286, "graph_node_id": "atom_0287", "provenance": { "atom_name": "CD2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 287, "graph_node_id": "atom_0288", "provenance": { "atom_name": "CE1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 288, "graph_node_id": "atom_0289", "provenance": { "atom_name": "CE2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 289, "graph_node_id": "atom_0290", "provenance": { "atom_name": "CZ", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 290, "graph_node_id": "atom_0291", "provenance": { "atom_name": "OH", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 16, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 291, "graph_node_id": "atom_0292", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 292, "graph_node_id": "atom_0293", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 293, "graph_node_id": "atom_0294", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 294, "graph_node_id": "atom_0295", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 295, "graph_node_id": "atom_0296", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 296, "graph_node_id": "atom_0297", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 297, "graph_node_id": "atom_0298", "provenance": { "atom_name": "CD1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 298, "graph_node_id": "atom_0299", "provenance": { "atom_name": "CD2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LEU", "residue_number": 17, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 299, "graph_node_id": "atom_0300", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 300, "graph_node_id": "atom_0301", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 301, "graph_node_id": "atom_0302", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 302, "graph_node_id": "atom_0303", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 303, "graph_node_id": "atom_0304", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 304, "graph_node_id": "atom_0305", "provenance": { "atom_name": "CG1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 305, "graph_node_id": "atom_0306", "provenance": { "atom_name": "CG2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "VAL", "residue_number": 18, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 306, "graph_node_id": "atom_0307", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 307, "graph_node_id": "atom_0308", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 308, "graph_node_id": "atom_0309", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 309, "graph_node_id": "atom_0310", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 310, "graph_node_id": "atom_0311", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "S", "graph_atom_index_zero_based": 311, "graph_node_id": "atom_0312", "provenance": { "atom_name": "SG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "CYS", "residue_number": 19, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 312, "graph_node_id": "atom_0313", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 20, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 313, "graph_node_id": "atom_0314", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 20, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 314, "graph_node_id": "atom_0315", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 20, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 315, "graph_node_id": "atom_0316", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 20, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 316, "graph_node_id": "atom_0317", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 317, "graph_node_id": "atom_0318", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 318, "graph_node_id": "atom_0319", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 319, "graph_node_id": "atom_0320", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 320, "graph_node_id": "atom_0321", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 321, "graph_node_id": "atom_0322", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 322, "graph_node_id": "atom_0323", "provenance": { "atom_name": "CD", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 323, "graph_node_id": "atom_0324", "provenance": { "atom_name": "OE1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 324, "graph_node_id": "atom_0325", "provenance": { "atom_name": "OE2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLU", "residue_number": 21, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 325, "graph_node_id": "atom_0326", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ARG", "residue_number": 22, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 326, "graph_node_id": "atom_0327", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ARG", "residue_number": 22, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 327, "graph_node_id": "atom_0328", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ARG", "residue_number": 22, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 328, "graph_node_id": "atom_0329", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ARG", "residue_number": 22, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 329, "graph_node_id": "atom_0330", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ARG", "residue_number": 22, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 330, "graph_node_id": "atom_0331", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ARG", "residue_number": 22, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 331, "graph_node_id": "atom_0332", "provenance": { "atom_name": "CD", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ARG", "residue_number": 22, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 332, "graph_node_id": "atom_0333", "provenance": { "atom_name": "NE", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ARG", "residue_number": 22, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 333, "graph_node_id": "atom_0334", "provenance": { "atom_name": "CZ", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ARG", "residue_number": 22, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 334, "graph_node_id": "atom_0335", "provenance": { "atom_name": "NH1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ARG", "residue_number": 22, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 335, "graph_node_id": "atom_0336", "provenance": { "atom_name": "NH2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "ARG", "residue_number": 22, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 336, "graph_node_id": "atom_0337", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 23, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 337, "graph_node_id": "atom_0338", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 23, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 338, "graph_node_id": "atom_0339", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 23, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 339, "graph_node_id": "atom_0340", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "GLY", "residue_number": 23, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 340, "graph_node_id": "atom_0341", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 24, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 341, "graph_node_id": "atom_0342", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 24, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 342, "graph_node_id": "atom_0343", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 24, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 343, "graph_node_id": "atom_0344", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 24, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 344, "graph_node_id": "atom_0345", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 24, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 345, "graph_node_id": "atom_0346", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 24, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 346, "graph_node_id": "atom_0347", "provenance": { "atom_name": "CD1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 24, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 347, "graph_node_id": "atom_0348", "provenance": { "atom_name": "CD2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 24, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 348, "graph_node_id": "atom_0349", "provenance": { "atom_name": "CE1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 24, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 349, "graph_node_id": "atom_0350", "provenance": { "atom_name": "CE2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 24, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 350, "graph_node_id": "atom_0351", "provenance": { "atom_name": "CZ", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 24, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 351, "graph_node_id": "atom_0352", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 25, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 352, "graph_node_id": "atom_0353", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 25, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 353, "graph_node_id": "atom_0354", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 25, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 354, "graph_node_id": "atom_0355", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 25, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 355, "graph_node_id": "atom_0356", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 25, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 356, "graph_node_id": "atom_0357", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 25, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 357, "graph_node_id": "atom_0358", "provenance": { "atom_name": "CD1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 25, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 358, "graph_node_id": "atom_0359", "provenance": { "atom_name": "CD2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 25, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 359, "graph_node_id": "atom_0360", "provenance": { "atom_name": "CE1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 25, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 360, "graph_node_id": "atom_0361", "provenance": { "atom_name": "CE2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 25, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 361, "graph_node_id": "atom_0362", "provenance": { "atom_name": "CZ", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PHE", "residue_number": 25, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 362, "graph_node_id": "atom_0363", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 363, "graph_node_id": "atom_0364", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 364, "graph_node_id": "atom_0365", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 365, "graph_node_id": "atom_0366", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 366, "graph_node_id": "atom_0367", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 367, "graph_node_id": "atom_0368", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 368, "graph_node_id": "atom_0369", "provenance": { "atom_name": "CD1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 369, "graph_node_id": "atom_0370", "provenance": { "atom_name": "CD2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 370, "graph_node_id": "atom_0371", "provenance": { "atom_name": "CE1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 371, "graph_node_id": "atom_0372", "provenance": { "atom_name": "CE2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 372, "graph_node_id": "atom_0373", "provenance": { "atom_name": "CZ", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 373, "graph_node_id": "atom_0374", "provenance": { "atom_name": "OH", "chain": "B", "origin": "insulin_chain_template", "residue_name": "TYR", "residue_number": 26, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 374, "graph_node_id": "atom_0375", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 27, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 375, "graph_node_id": "atom_0376", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 27, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 376, "graph_node_id": "atom_0377", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 27, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 377, "graph_node_id": "atom_0378", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 27, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 378, "graph_node_id": "atom_0379", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 27, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 379, "graph_node_id": "atom_0380", "provenance": { "atom_name": "OG1", "chain": "B", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 27, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 380, "graph_node_id": "atom_0381", "provenance": { "atom_name": "CG2", "chain": "B", "origin": "insulin_chain_template", "residue_name": "THR", "residue_number": 27, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 381, "graph_node_id": "atom_0382", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PRO", "residue_number": 28, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 382, "graph_node_id": "atom_0383", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PRO", "residue_number": 28, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 383, "graph_node_id": "atom_0384", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PRO", "residue_number": 28, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 384, "graph_node_id": "atom_0385", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PRO", "residue_number": 28, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 385, "graph_node_id": "atom_0386", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PRO", "residue_number": 28, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 386, "graph_node_id": "atom_0387", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PRO", "residue_number": 28, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 387, "graph_node_id": "atom_0388", "provenance": { "atom_name": "CD", "chain": "B", "origin": "insulin_chain_template", "residue_name": "PRO", "residue_number": 28, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 388, "graph_node_id": "atom_0389", "provenance": { "atom_name": "N", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LYS", "residue_number": 29, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 389, "graph_node_id": "atom_0390", "provenance": { "atom_name": "CA", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LYS", "residue_number": 29, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 390, "graph_node_id": "atom_0391", "provenance": { "atom_name": "C", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LYS", "residue_number": 29, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 391, "graph_node_id": "atom_0392", "provenance": { "atom_name": "O", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LYS", "residue_number": 29, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 392, "graph_node_id": "atom_0393", "provenance": { "atom_name": "CB", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LYS", "residue_number": 29, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 393, "graph_node_id": "atom_0394", "provenance": { "atom_name": "CG", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LYS", "residue_number": 29, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 394, "graph_node_id": "atom_0395", "provenance": { "atom_name": "CD", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LYS", "residue_number": 29, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 395, "graph_node_id": "atom_0396", "provenance": { "atom_name": "CE", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LYS", "residue_number": 29, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "N", "graph_atom_index_zero_based": 396, "graph_node_id": "atom_0397", "provenance": { "atom_name": "NZ", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LYS", "residue_number": 29, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "O", "graph_atom_index_zero_based": 397, "graph_node_id": "atom_0398", "provenance": { "atom_name": "OXT", "chain": "B", "origin": "insulin_chain_template", "residue_name": "LYS", "residue_number": 29, "source": "sequence from research/data/nnc2215-model-formula-audit.json", "template": "RDKit MolFromFASTA neutral amino-acid template" } }, { "element": "C", "graph_atom_index_zero_based": 398, "graph_node_id": "atom_0399", "provenance": { "component": "B1", "map_role": "B1 linker carbonyl carbon; amide carbonyl attached to PheB1 N.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 2 } }, { "element": "O", "graph_atom_index_zero_based": 399, "graph_node_id": "atom_0400", "provenance": { "component": "B1", "map_role": "B1 amide carbonyl oxygen.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 3 } }, { "element": "C", "graph_atom_index_zero_based": 400, "graph_node_id": "atom_0401", "provenance": { "component": "B1", "map_role": "Methylene alpha to the carbonyl; source NMR group OCH2C=O.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 4 } }, { "element": "O", "graph_atom_index_zero_based": 401, "graph_node_id": "atom_0402", "provenance": { "component": "B1", "map_role": "Ether oxygen between the carbonyl-alpha methylene and the ethylene linker.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 5 } }, { "element": "C", "graph_atom_index_zero_based": 402, "graph_node_id": "atom_0403", "provenance": { "component": "B1", "map_role": "First ethylene-linker methylene, adjacent to map 5.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 6 } }, { "element": "C", "graph_atom_index_zero_based": 403, "graph_node_id": "atom_0404", "provenance": { "component": "B1", "map_role": "Second ethylene-linker methylene, adjacent to the glycosidic-side ether oxygen map 8.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 7 } }, { "element": "O", "graph_atom_index_zero_based": 404, "graph_node_id": "atom_0405", "provenance": { "component": "B1", "map_role": "Glycosidic-side ether oxygen linking the ethylene linker to glucose C1.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 8 } }, { "element": "C", "graph_atom_index_zero_based": 405, "graph_node_id": "atom_0406", "provenance": { "component": "B1", "map_role": "Anomeric glucose carbon; beta-D glycosidic attachment site.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 9 } }, { "element": "C", "graph_atom_index_zero_based": 406, "graph_node_id": "atom_0407", "provenance": { "component": "B1", "map_role": "Glucose C2 stereocenter bearing a free hydroxyl at map 12.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 11 } }, { "element": "O", "graph_atom_index_zero_based": 407, "graph_node_id": "atom_0408", "provenance": { "component": "B1", "map_role": "Free hydroxyl oxygen at glucose C2.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 12 } }, { "element": "C", "graph_atom_index_zero_based": 408, "graph_node_id": "atom_0409", "provenance": { "component": "B1", "map_role": "Glucose C3 stereocenter bearing a free hydroxyl at map 14.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 13 } }, { "element": "O", "graph_atom_index_zero_based": 409, "graph_node_id": "atom_0410", "provenance": { "component": "B1", "map_role": "Free hydroxyl oxygen at glucose C3.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 14 } }, { "element": "C", "graph_atom_index_zero_based": 410, "graph_node_id": "atom_0411", "provenance": { "component": "B1", "map_role": "Glucose C4 stereocenter bearing a free hydroxyl at map 16.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 15 } }, { "element": "O", "graph_atom_index_zero_based": 411, "graph_node_id": "atom_0412", "provenance": { "component": "B1", "map_role": "Free hydroxyl oxygen at glucose C4.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 16 } }, { "element": "C", "graph_atom_index_zero_based": 412, "graph_node_id": "atom_0413", "provenance": { "component": "B1", "map_role": "Glucose C5 stereocenter; bears the C6 hydroxymethyl substituent and ring oxygen map 10.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 17 } }, { "element": "C", "graph_atom_index_zero_based": 413, "graph_node_id": "atom_0414", "provenance": { "component": "B1", "map_role": "Glucose C6 hydroxymethyl carbon.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 18 } }, { "element": "O", "graph_atom_index_zero_based": 414, "graph_node_id": "atom_0415", "provenance": { "component": "B1", "map_role": "Free hydroxyl oxygen at glucose C6.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 19 } }, { "element": "O", "graph_atom_index_zero_based": 415, "graph_node_id": "atom_0416", "provenance": { "component": "B1", "map_role": "Glucopyranose ring oxygen between glucose C5 and C1.", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b1-glucoside-attachment.smi", "source_map_id": 10 } }, { "element": "C", "graph_atom_index_zero_based": 416, "graph_node_id": "atom_0417", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 1 } }, { "element": "C", "graph_atom_index_zero_based": 417, "graph_node_id": "atom_0418", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_floor_ethyl_substituents", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 31 } }, { "element": "C", "graph_atom_index_zero_based": 418, "graph_node_id": "atom_0419", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_floor_ethyl_substituents", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 32 } }, { "element": "C", "graph_atom_index_zero_based": 419, "graph_node_id": "atom_0420", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 2 } }, { "element": "C", "graph_atom_index_zero_based": 420, "graph_node_id": "atom_0421", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 3 } }, { "element": "C", "graph_atom_index_zero_based": 421, "graph_node_id": "atom_0422", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_floor_ethyl_substituents", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 33 } }, { "element": "C", "graph_atom_index_zero_based": 422, "graph_node_id": "atom_0423", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_floor_ethyl_substituents", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 34 } }, { "element": "C", "graph_atom_index_zero_based": 423, "graph_node_id": "atom_0424", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 4 } }, { "element": "C", "graph_atom_index_zero_based": 424, "graph_node_id": "atom_0425", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 5 } }, { "element": "C", "graph_atom_index_zero_based": 425, "graph_node_id": "atom_0426", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_floor_ethyl_substituents", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 35 } }, { "element": "C", "graph_atom_index_zero_based": 426, "graph_node_id": "atom_0427", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_floor_ethyl_substituents", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 36 } }, { "element": "C", "graph_atom_index_zero_based": 427, "graph_node_id": "atom_0428", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 6 } }, { "element": "C", "graph_atom_index_zero_based": 428, "graph_node_id": "atom_0429", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 47 } }, { "element": "N", "graph_atom_index_zero_based": 429, "graph_node_id": "atom_0430", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 48 } }, { "element": "C", "graph_atom_index_zero_based": 430, "graph_node_id": "atom_0431", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 49 } }, { "element": "O", "graph_atom_index_zero_based": 431, "graph_node_id": "atom_0432", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 50 } }, { "element": "N", "graph_atom_index_zero_based": 432, "graph_node_id": "atom_0433", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 51 } }, { "element": "C", "graph_atom_index_zero_based": 433, "graph_node_id": "atom_0434", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 25 } }, { "element": "C", "graph_atom_index_zero_based": 434, "graph_node_id": "atom_0435", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 26 } }, { "element": "C", "graph_atom_index_zero_based": 435, "graph_node_id": "atom_0436", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 27 } }, { "element": "C", "graph_atom_index_zero_based": 436, "graph_node_id": "atom_0437", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 28 } }, { "element": "C", "graph_atom_index_zero_based": 437, "graph_node_id": "atom_0438", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_carboxyl_groups", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 68 } }, { "element": "O", "graph_atom_index_zero_based": 438, "graph_node_id": "atom_0439", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_carboxyl_groups", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 69 } }, { "element": "O", "graph_atom_index_zero_based": 439, "graph_node_id": "atom_0440", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_carboxyl_groups", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 70 } }, { "element": "C", "graph_atom_index_zero_based": 440, "graph_node_id": "atom_0441", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 29 } }, { "element": "C", "graph_atom_index_zero_based": 441, "graph_node_id": "atom_0442", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 30 } }, { "element": "N", "graph_atom_index_zero_based": 442, "graph_node_id": "atom_0443", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 71 } }, { "element": "C", "graph_atom_index_zero_based": 443, "graph_node_id": "atom_0444", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 72 } }, { "element": "O", "graph_atom_index_zero_based": 444, "graph_node_id": "atom_0445", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 73 } }, { "element": "N", "graph_atom_index_zero_based": 445, "graph_node_id": "atom_0446", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 74 } }, { "element": "C", "graph_atom_index_zero_based": 446, "graph_node_id": "atom_0447", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 75 } }, { "element": "C", "graph_atom_index_zero_based": 447, "graph_node_id": "atom_0448", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/roof_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 12 } }, { "element": "C", "graph_atom_index_zero_based": 448, "graph_node_id": "atom_0449", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/roof_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 7 } }, { "element": "C", "graph_atom_index_zero_based": 449, "graph_node_id": "atom_0450", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/roof_tail_source_C21_C22_C23/C21", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 78 } }, { "element": "C", "graph_atom_index_zero_based": 450, "graph_node_id": "atom_0451", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/roof_tail_source_C21_C22_C23/C22", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 79 } }, { "element": "C", "graph_atom_index_zero_based": 451, "graph_node_id": "atom_0452", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/roof_tail_source_C21_C22_C23/C23", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 80 } }, { "element": "N", "graph_atom_index_zero_based": 452, "graph_node_id": "atom_0453", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/azide_precursor_nitrogens_now_triazole_N1_N2_N3", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 81 } }, { "element": "N", "graph_atom_index_zero_based": 453, "graph_node_id": "atom_0454", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/azide_precursor_nitrogens_now_triazole_N1_N2_N3", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 82 } }, { "element": "N", "graph_atom_index_zero_based": 454, "graph_node_id": "atom_0455", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/azide_precursor_nitrogens_now_triazole_N1_N2_N3", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 83 } }, { "element": "C", "graph_atom_index_zero_based": 455, "graph_node_id": "atom_0456", "provenance": { "component": "B29", "map_role": "source linker C7 internal alkyne carbon; product triazole C4", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 88 } }, { "element": "C", "graph_atom_index_zero_based": 456, "graph_node_id": "atom_0457", "provenance": { "component": "B29", "map_role": "source linker C6 methylene adjacent to C7", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 87 } }, { "element": "C", "graph_atom_index_zero_based": 457, "graph_node_id": "atom_0458", "provenance": { "component": "B29", "map_role": "source linker C5 methylene", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 86 } }, { "element": "C", "graph_atom_index_zero_based": 458, "graph_node_id": "atom_0459", "provenance": { "component": "B29", "map_role": "source linker C4, oxygen-linked methylene", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 85 } }, { "element": "O", "graph_atom_index_zero_based": 459, "graph_node_id": "atom_0460", "provenance": { "component": "B29", "map_role": "linker carbamate ether oxygen", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 91 } }, { "element": "C", "graph_atom_index_zero_based": 460, "graph_node_id": "atom_0461", "provenance": { "component": "B29", "map_role": "source linker C3, carbamate carbonyl carbon", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 84 } }, { "element": "O", "graph_atom_index_zero_based": 461, "graph_node_id": "atom_0462", "provenance": { "component": "B29", "map_role": "linker carbamate carbonyl oxygen", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 90 } }, { "element": "C", "graph_atom_index_zero_based": 462, "graph_node_id": "atom_0463", "provenance": { "component": "B29", "map_role": "source linker C8 terminal alkyne carbon; product triazole C5", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 89 } }, { "element": "C", "graph_atom_index_zero_based": 463, "graph_node_id": "atom_0464", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/roof_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 8 } }, { "element": "C", "graph_atom_index_zero_based": 464, "graph_node_id": "atom_0465", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/roof_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 9 } }, { "element": "C", "graph_atom_index_zero_based": 465, "graph_node_id": "atom_0466", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/roof_methyl_substituents", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 76 } }, { "element": "C", "graph_atom_index_zero_based": 466, "graph_node_id": "atom_0467", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/roof_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 10 } }, { "element": "C", "graph_atom_index_zero_based": 467, "graph_node_id": "atom_0468", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/roof_aromatic_ring", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 11 } }, { "element": "C", "graph_atom_index_zero_based": 468, "graph_node_id": "atom_0469", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/roof_methyl_substituents", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 77 } }, { "element": "C", "graph_atom_index_zero_based": 469, "graph_node_id": "atom_0470", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 67 } }, { "element": "N", "graph_atom_index_zero_based": 470, "graph_node_id": "atom_0471", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 66 } }, { "element": "C", "graph_atom_index_zero_based": 471, "graph_node_id": "atom_0472", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 64 } }, { "element": "O", "graph_atom_index_zero_based": 472, "graph_node_id": "atom_0473", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 65 } }, { "element": "N", "graph_atom_index_zero_based": 473, "graph_node_id": "atom_0474", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 63 } }, { "element": "C", "graph_atom_index_zero_based": 474, "graph_node_id": "atom_0475", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 24 } }, { "element": "C", "graph_atom_index_zero_based": 475, "graph_node_id": "atom_0476", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 19 } }, { "element": "C", "graph_atom_index_zero_based": 476, "graph_node_id": "atom_0477", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 20 } }, { "element": "C", "graph_atom_index_zero_based": 477, "graph_node_id": "atom_0478", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 21 } }, { "element": "C", "graph_atom_index_zero_based": 478, "graph_node_id": "atom_0479", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 22 } }, { "element": "C", "graph_atom_index_zero_based": 479, "graph_node_id": "atom_0480", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_carboxyl_groups", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 60 } }, { "element": "O", "graph_atom_index_zero_based": 480, "graph_node_id": "atom_0481", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_carboxyl_groups", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 61 } }, { "element": "O", "graph_atom_index_zero_based": 481, "graph_node_id": "atom_0482", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_carboxyl_groups", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 62 } }, { "element": "C", "graph_atom_index_zero_based": 482, "graph_node_id": "atom_0483", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 23 } }, { "element": "N", "graph_atom_index_zero_based": 483, "graph_node_id": "atom_0484", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 46 } }, { "element": "C", "graph_atom_index_zero_based": 484, "graph_node_id": "atom_0485", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 44 } }, { "element": "O", "graph_atom_index_zero_based": 485, "graph_node_id": "atom_0486", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 45 } }, { "element": "N", "graph_atom_index_zero_based": 486, "graph_node_id": "atom_0487", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 43 } }, { "element": "C", "graph_atom_index_zero_based": 487, "graph_node_id": "atom_0488", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 42 } }, { "element": "C", "graph_atom_index_zero_based": 488, "graph_node_id": "atom_0489", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 59 } }, { "element": "N", "graph_atom_index_zero_based": 489, "graph_node_id": "atom_0490", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 58 } }, { "element": "C", "graph_atom_index_zero_based": 490, "graph_node_id": "atom_0491", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 56 } }, { "element": "O", "graph_atom_index_zero_based": 491, "graph_node_id": "atom_0492", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 57 } }, { "element": "N", "graph_atom_index_zero_based": 492, "graph_node_id": "atom_0493", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/spacer_to_roof_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 55 } }, { "element": "C", "graph_atom_index_zero_based": 493, "graph_node_id": "atom_0494", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 18 } }, { "element": "C", "graph_atom_index_zero_based": 494, "graph_node_id": "atom_0495", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 13 } }, { "element": "C", "graph_atom_index_zero_based": 495, "graph_node_id": "atom_0496", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 14 } }, { "element": "C", "graph_atom_index_zero_based": 496, "graph_node_id": "atom_0497", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 15 } }, { "element": "C", "graph_atom_index_zero_based": 497, "graph_node_id": "atom_0498", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 16 } }, { "element": "C", "graph_atom_index_zero_based": 498, "graph_node_id": "atom_0499", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_carboxyl_groups", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 52 } }, { "element": "O", "graph_atom_index_zero_based": 499, "graph_node_id": "atom_0500", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_carboxyl_groups", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 53 } }, { "element": "O", "graph_atom_index_zero_based": 500, "graph_node_id": "atom_0501", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_carboxyl_groups", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 54 } }, { "element": "C", "graph_atom_index_zero_based": 501, "graph_node_id": "atom_0502", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/three_spacer_aromatic_rings_in_graph_order", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 17 } }, { "element": "N", "graph_atom_index_zero_based": 502, "graph_node_id": "atom_0503", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 41 } }, { "element": "C", "graph_atom_index_zero_based": 503, "graph_node_id": "atom_0504", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 39 } }, { "element": "O", "graph_atom_index_zero_based": 504, "graph_node_id": "atom_0505", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 40 } }, { "element": "N", "graph_atom_index_zero_based": 505, "graph_node_id": "atom_0506", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 38 } }, { "element": "C", "graph_atom_index_zero_based": 506, "graph_node_id": "atom_0507", "provenance": { "component": "B29", "map_role": "B29 product source map/inherited_roof_map_ids_1_to_83/floor_to_spacer_urea_bridges", "origin": "mapped_source_fragment", "source": "research/structures/nnc2215-b29-linker-roof-product.smi", "source_map_id": 37 } } ], "inputs": { "audits": { "b1_topology": { "path": "research/data/nnc2215-b1-topology-audit.json", "sha256": "4ee0feac680641f60b465f343837923488877bf04ea03e927f62efad707e79ce" }, "b29_topology": { "path": "research/data/nnc2215-b29-topology-audit.json", "sha256": "edd4d9911170e3688c80f6b8ca3f4339ebee7815c1bb596cfa2dfaca468d96c6" }, "boundary_audit": { "path": "research/data/nnc2215-attachment-boundary-audit.json", "sha256": "0003fde2504cf31bb6513d4dd3f7db4834a7493910836bedd00cf769d7959349" }, "charge_ledger": { "path": "research/data/nnc2215-physiological-charge-states.json", "sha256": "1e29676bf7fb08f5d33a7d28194664d66221748467c747ed2924fcf6dc2f3a64" }, "hybrid_audit": { "path": "research/data/nnc2215-hybrid-feasibility.json", "sha256": "51bc4308aa7c6518abf372b0fdb87dee0ac4a46f54d7bf27946668897f31d65e" }, "reconciliation": { "path": "research/data/nnc2215-carbon-reconciliation-candidate.json", "sha256": "7aed13e3d8bcd13d9aa8b3e468f8831b5dec322caf3de454dd67f68087d4e133" } }, "full_graph": { "heavy_atom_count": 507, "heavy_bond_count": 527, "path": "research/data/nnc2215-full-conjugate-graph.json", "sha256": "fb9feaed3537196515c62656d890c0e92b42c9b7da15955dd516b1d82dd178dc" }, "hash_checks": [ { "path": "research/data/nnc2215-full-conjugate-graph.json", "sha256": "fb9feaed3537196515c62656d890c0e92b42c9b7da15955dd516b1d82dd178dc", "status": "pass" }, { "path": "research/data/nnc2215-attachment-boundary-audit.json", "sha256": "0003fde2504cf31bb6513d4dd3f7db4834a7493910836bedd00cf769d7959349", "status": "pass" }, { "path": "research/data/nnc2215-b1-glucoside-atom-map.json", "sha256": "a45953599aa2eb490275da3cfe595a3b702148da690a6baf17c6751925878e81", "status": "pass" }, { "path": "research/data/nnc2215-b1-topology-audit.json", "sha256": "4ee0feac680641f60b465f343837923488877bf04ea03e927f62efad707e79ce", "status": "pass" }, { "path": "research/data/nnc2215-b29-linker-roof-product-map.json", "sha256": "eb028433748cf294744ac02f381e909f029f79916484a2e05dfbf966f7faa0c5", "status": "pass" }, { "path": "research/data/nnc2215-b29-topology-audit.json", "sha256": "edd4d9911170e3688c80f6b8ca3f4339ebee7815c1bb596cfa2dfaca468d96c6", "status": "pass" }, { "path": "research/data/nnc2215-carbon-reconciliation-candidate.json", "sha256": "7aed13e3d8bcd13d9aa8b3e468f8831b5dec322caf3de454dd67f68087d4e133", "status": "pass" }, { "path": "research/data/nnc2215-model-formula-audit.json", "sha256": "ad5cf3035fa16330239f69ef7fee95e0a2c02b6944d309f20e56219799775260", "status": "pass" }, { "path": "research/structures/nnc2215-b1-glucoside-attachment.smi", "sha256": "94ef8ea011bc968beb3fb4a3e8846b64182c602faf7fe041461cd33c4e5a02b4", "status": "pass" }, { "path": "research/structures/nnc2215-b29-linker-roof-product.smi", "sha256": "b677316c1fced61045d2eebab4de85cdb2f1ef956280d18ab9d610df1181bd40", "status": "pass" }, { "path": "research/structures/nnc2215-closed-model.pdb", "sha256": "a8287b859e73b274e8403ee56cd83564bc30fd0503d852829fa805fdc777e12d", "status": "pass" }, { "path": "research/structures/nnc2215-closed-source-corrected-candidate.pdb", "sha256": "2da23e028fef992f097ad06d5899caba30826fbf7cfde22d2fd2862cd790f07e", "status": "pass" }, { "path": "research/structures/nnc2215-open-model.pdb", "sha256": "44c29d45b28ace4ede73a75a8e076dbca62e14b34bd3938a4b495ebd1270267a", "status": "pass" }, { "path": "research/structures/nnc2215-open-source-corrected-candidate.pdb", "sha256": "2ee2d8cb8479c1a881704725c13462a84134b6f47313fe2d78d5f8382decdccc", "status": "pass" }, { "path": "research/data/nnc2215-carbon-reconciliation-candidate.json", "sha256": "7aed13e3d8bcd13d9aa8b3e468f8831b5dec322caf3de454dd67f68087d4e133", "status": "observed" }, { "path": "research/data/nnc2215-b1-topology-audit.json", "sha256": "4ee0feac680641f60b465f343837923488877bf04ea03e927f62efad707e79ce", "status": "observed" }, { "path": "research/data/nnc2215-b29-topology-audit.json", "sha256": "edd4d9911170e3688c80f6b8ca3f4339ebee7815c1bb596cfa2dfaca468d96c6", "status": "observed" }, { "path": "research/data/nnc2215-attachment-boundary-audit.json", "sha256": "0003fde2504cf31bb6513d4dd3f7db4834a7493910836bedd00cf769d7959349", "status": "observed" }, { "path": "research/data/nnc2215-physiological-charge-states.json", "sha256": "1e29676bf7fb08f5d33a7d28194664d66221748467c747ed2924fcf6dc2f3a64", "status": "observed" }, { "path": "research/data/nnc2215-hybrid-feasibility.json", "sha256": "51bc4308aa7c6518abf372b0fdb87dee0ac4a46f54d7bf27946668897f31d65e", "status": "observed" } ] }, "limits": [ "Both coordinate candidates are model-built derivatives, not experimentally resolved NNC2215 structures.", "Sixteen exact B29 graph-to-coordinate mappings remain per state; the audit does not select or rank them.", "PDB adjacency and coordinates do not independently establish bond orders, stereochemistry, protonation, or hydrogen ownership.", "The geometry intervals are broad heuristic screens, not evidence of bond order or mapping validity.", "No complete force field, OpenMM target system, target MD, affinity result, or clinical conclusion is established." ], "mapping_record_layout": { "bond_distance_observations_angstrom": "Aligns by list position with source_bonds, which preserves the full graph's bond-array order; each value is in angstroms.", "pdb_serial_by_graph_atom_index": "Aligns with graph_atoms ordered by graph_atom_index_zero_based; look up serial in that state's coordinate_atoms for PDB identity and XYZ." }, "schema": "dia-health-one.nnc2215-full-coordinate-mapping.v2", "scope": "heavy-atom graph-to-coordinate mapping ledger for model-built candidates", "script": "research/audit_nnc2215_full_coordinate_mapping.py", "script_sha256": "b82d81fcb0ab9ad89242d5d4994db5eb30cfa3fff38fca9687d8e689ce52193f", "source_bonds": [ { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0001", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0001", "atom_0002" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0002", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0002", "atom_0003" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0003", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0003", "atom_0004" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0004", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0005", "atom_0006" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0005", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0006", "atom_0007" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0006", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0007", "atom_0008" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0007", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0006", "atom_0009" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0008", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0009", "atom_0010" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0009", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0009", "atom_0011" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0010", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0011", "atom_0012" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0011", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0003", "atom_0005" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0012", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0013", "atom_0014" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0013", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0014", "atom_0015" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0014", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0015", "atom_0016" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0015", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0014", "atom_0017" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0016", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0017", "atom_0018" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0017", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0017", "atom_0019" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0018", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0007", "atom_0013" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0019", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0020", "atom_0021" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0020", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0021", "atom_0022" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0021", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0022", "atom_0023" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0022", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0021", "atom_0024" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0023", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0024", "atom_0025" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0024", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0025", "atom_0026" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0025", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0026", "atom_0027" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0026", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0026", "atom_0028" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0027", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0015", "atom_0020" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0028", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0029", "atom_0030" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0029", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0030", "atom_0031" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0030", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0031", "atom_0032" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0031", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0030", "atom_0033" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0032", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0033", "atom_0034" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0033", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0034", "atom_0035" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0034", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0035", "atom_0036" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0035", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0035", "atom_0037" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0036", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0022", "atom_0029" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0037", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0038", "atom_0039" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0038", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0039", "atom_0040" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0039", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0040", "atom_0041" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0040", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0039", "atom_0042" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": null, "edge_id": "bond_0041", "element_pair": [ "C", "S" ], "geometry_screen_applicable": false, "geometry_screen_status": "unscreened_sulfur_edge", "graph_node_ids": [ "atom_0042", "atom_0043" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0042", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0031", "atom_0038" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0043", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0044", "atom_0045" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0044", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0045", "atom_0046" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0045", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0046", "atom_0047" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0046", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0045", "atom_0048" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": null, "edge_id": "bond_0047", "element_pair": [ "C", "S" ], "geometry_screen_applicable": false, "geometry_screen_status": "unscreened_sulfur_edge", "graph_node_ids": [ "atom_0048", "atom_0049" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0048", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0040", "atom_0044" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0049", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0050", "atom_0051" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0050", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0051", "atom_0052" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0051", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0052", "atom_0053" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0052", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0051", "atom_0054" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0053", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0054", "atom_0055" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0054", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0054", "atom_0056" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0055", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0046", "atom_0050" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0056", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0057", "atom_0058" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0057", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0058", "atom_0059" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0058", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0059", "atom_0060" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0059", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0058", "atom_0061" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0060", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0061", "atom_0062" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0061", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0052", "atom_0057" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0062", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0063", "atom_0064" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0063", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0064", "atom_0065" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0064", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0065", "atom_0066" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0065", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0064", "atom_0067" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0066", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0067", "atom_0068" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0067", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0067", "atom_0069" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0068", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0069", "atom_0070" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0069", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0059", "atom_0063" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0070", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0071", "atom_0072" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0071", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0072", "atom_0073" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0072", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0073", "atom_0074" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0073", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0072", "atom_0075" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": null, "edge_id": "bond_0074", "element_pair": [ "C", "S" ], "geometry_screen_applicable": false, "geometry_screen_status": "unscreened_sulfur_edge", "graph_node_ids": [ "atom_0075", "atom_0076" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0075", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0065", "atom_0071" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0076", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0077", "atom_0078" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0077", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0078", "atom_0079" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0078", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0079", "atom_0080" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0079", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0078", "atom_0081" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0080", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0081", "atom_0082" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0081", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0073", "atom_0077" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0082", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0083", "atom_0084" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0083", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0084", "atom_0085" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0084", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0085", "atom_0086" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0085", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0084", "atom_0087" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0086", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0087", "atom_0088" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0087", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0088", "atom_0089" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0088", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0088", "atom_0090" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0089", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0079", "atom_0083" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0090", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0091", "atom_0092" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0091", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0092", "atom_0093" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0092", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0093", "atom_0094" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0093", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0092", "atom_0095" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0094", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0095", "atom_0096" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0095", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0096", "atom_0097" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0096", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0097", "atom_0099" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0097", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0099", "atom_0101" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0098", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0101", "atom_0100" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0099", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0100", "atom_0098" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0100", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0098", "atom_0096" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0101", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0101", "atom_0102" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0102", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0085", "atom_0091" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0103", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0103", "atom_0104" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0104", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0104", "atom_0105" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0105", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0105", "atom_0106" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0106", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0104", "atom_0107" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0107", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0107", "atom_0108" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0108", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0108", "atom_0109" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0109", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0109", "atom_0110" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0110", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0109", "atom_0111" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0111", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0093", "atom_0103" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0112", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0112", "atom_0113" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0113", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0113", "atom_0114" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0114", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0114", "atom_0115" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0115", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0113", "atom_0116" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0116", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0116", "atom_0117" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0117", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0117", "atom_0118" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0118", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0117", "atom_0119" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0119", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0105", "atom_0112" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0120", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0120", "atom_0121" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0121", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0121", "atom_0122" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0122", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0122", "atom_0123" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0123", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0121", "atom_0124" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0124", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0124", "atom_0125" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0125", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0125", "atom_0126" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0126", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0126", "atom_0127" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0127", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0126", "atom_0128" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0128", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0114", "atom_0120" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0129", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0129", "atom_0130" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0130", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0130", "atom_0131" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0131", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0131", "atom_0132" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0132", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0130", "atom_0133" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0133", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0133", "atom_0134" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0134", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0134", "atom_0135" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0135", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0134", "atom_0136" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0136", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0122", "atom_0129" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0137", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0137", "atom_0138" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0138", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0138", "atom_0139" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0139", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0139", "atom_0140" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0140", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0138", "atom_0141" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0141", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0141", "atom_0142" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0142", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0142", "atom_0143" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0143", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0143", "atom_0145" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0144", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0145", "atom_0147" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0145", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0147", "atom_0146" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0146", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0146", "atom_0144" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0147", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0144", "atom_0142" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0148", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0147", "atom_0148" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0149", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0131", "atom_0137" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0150", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0149", "atom_0150" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0151", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0150", "atom_0151" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0152", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0151", "atom_0152" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0153", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0150", "atom_0153" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": null, "edge_id": "bond_0154", "element_pair": [ "C", "S" ], "geometry_screen_applicable": false, "geometry_screen_status": "unscreened_sulfur_edge", "graph_node_ids": [ "atom_0153", "atom_0154" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0155", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0139", "atom_0149" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0156", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0155", "atom_0156" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0157", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0156", "atom_0157" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0158", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0157", "atom_0158" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0159", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0156", "atom_0159" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0160", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0159", "atom_0160" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0161", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0160", "atom_0161" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0162", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0160", "atom_0162" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0163", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0151", "atom_0155" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0164", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0157", "atom_0163" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0165", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0164", "atom_0165" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0166", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0165", "atom_0166" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0167", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0166", "atom_0167" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0168", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0165", "atom_0168" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0169", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0168", "atom_0169" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0170", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0169", "atom_0170" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0171", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0170", "atom_0172" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0172", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0172", "atom_0174" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0173", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0174", "atom_0173" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0174", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0173", "atom_0171" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0175", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0171", "atom_0169" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0176", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0175", "atom_0176" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0177", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0176", "atom_0177" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0178", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0177", "atom_0178" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0179", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0176", "atom_0179" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0180", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0179", "atom_0180" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0181", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0179", "atom_0181" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0182", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0166", "atom_0175" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0183", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0182", "atom_0183" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0184", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0183", "atom_0184" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0185", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0184", "atom_0185" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0186", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0183", "atom_0186" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0187", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0186", "atom_0187" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0188", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0187", "atom_0188" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0189", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0187", "atom_0189" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0190", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0177", "atom_0182" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0191", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0190", "atom_0191" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0192", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0191", "atom_0192" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0193", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0192", "atom_0193" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0194", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0191", "atom_0194" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0195", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0194", "atom_0195" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0196", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0195", "atom_0196" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0197", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0196", "atom_0197" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0198", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0196", "atom_0198" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0199", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0184", "atom_0190" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0200", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0199", "atom_0200" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0201", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0200", "atom_0201" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0202", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0201", "atom_0202" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0203", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0200", "atom_0203" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0204", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0203", "atom_0204" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.27, 1.52 ], "edge_id": "bond_0205", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0204", "atom_0205" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.27, 1.52 ], "edge_id": "bond_0206", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0205", "atom_0207" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.27, 1.52 ], "edge_id": "bond_0207", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0207", "atom_0208" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.27, 1.52 ], "edge_id": "bond_0208", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0208", "atom_0206" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0209", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0206", "atom_0204" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0210", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0192", "atom_0199" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0211", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0209", "atom_0210" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0212", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0210", "atom_0211" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0213", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0211", "atom_0212" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0214", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0210", "atom_0213" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0215", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0213", "atom_0214" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0216", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0214", "atom_0215" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0217", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0214", "atom_0216" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0218", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0201", "atom_0209" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0219", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0217", "atom_0218" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0220", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0218", "atom_0219" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0221", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0219", "atom_0220" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0222", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0218", "atom_0221" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": null, "edge_id": "bond_0223", "element_pair": [ "C", "S" ], "geometry_screen_applicable": false, "geometry_screen_status": "unscreened_sulfur_edge", "graph_node_ids": [ "atom_0221", "atom_0222" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0224", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0211", "atom_0217" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0225", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0223", "atom_0224" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0226", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0224", "atom_0225" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0227", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0225", "atom_0226" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0228", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0219", "atom_0223" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0229", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0227", "atom_0228" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0230", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0228", "atom_0229" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0231", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0229", "atom_0230" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0232", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0228", "atom_0231" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0233", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0231", "atom_0232" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0234", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0225", "atom_0227" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0235", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0233", "atom_0234" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0236", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0234", "atom_0235" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0237", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0235", "atom_0236" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0238", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0234", "atom_0237" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0239", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0237", "atom_0238" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.27, 1.52 ], "edge_id": "bond_0240", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0238", "atom_0239" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.27, 1.52 ], "edge_id": "bond_0241", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0239", "atom_0241" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.27, 1.52 ], "edge_id": "bond_0242", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0241", "atom_0242" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.27, 1.52 ], "edge_id": "bond_0243", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0242", "atom_0240" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0244", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0240", "atom_0238" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0245", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0229", "atom_0233" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0246", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0243", "atom_0244" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0247", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0244", "atom_0245" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0248", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0245", "atom_0246" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0249", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0244", "atom_0247" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0250", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0247", "atom_0248" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0251", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0248", "atom_0249" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0252", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0248", "atom_0250" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0253", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0235", "atom_0243" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0254", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0251", "atom_0252" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0255", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0252", "atom_0253" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0256", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0253", "atom_0254" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0257", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0252", "atom_0255" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0258", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0255", "atom_0256" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0259", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0255", "atom_0257" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0260", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0245", "atom_0251" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0261", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0258", "atom_0259" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0262", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0259", "atom_0260" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0263", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0260", "atom_0261" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0264", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0259", "atom_0262" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0265", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0262", "atom_0263" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0266", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0263", "atom_0264" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0267", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0264", "atom_0265" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0268", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0264", "atom_0266" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0269", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0253", "atom_0258" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0270", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0267", "atom_0268" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0271", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0268", "atom_0269" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0272", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0269", "atom_0270" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0273", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0268", "atom_0271" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0274", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0260", "atom_0267" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0275", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0272", "atom_0273" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0276", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0273", "atom_0274" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0277", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0274", "atom_0275" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0278", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0273", "atom_0276" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0279", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0276", "atom_0277" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0280", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0277", "atom_0278" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0281", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0277", "atom_0279" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0282", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0269", "atom_0272" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0283", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0280", "atom_0281" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0284", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0281", "atom_0282" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0285", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0282", "atom_0283" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0286", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0281", "atom_0284" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0287", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0284", "atom_0285" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0288", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0285", "atom_0286" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0289", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0286", "atom_0288" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0290", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0288", "atom_0290" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0291", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0290", "atom_0289" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0292", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0289", "atom_0287" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0293", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0287", "atom_0285" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0294", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0290", "atom_0291" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0295", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0274", "atom_0280" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0296", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0292", "atom_0293" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0297", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0293", "atom_0294" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0298", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0294", "atom_0295" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0299", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0293", "atom_0296" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0300", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0296", "atom_0297" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0301", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0297", "atom_0298" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0302", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0297", "atom_0299" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0303", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0282", "atom_0292" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0304", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0300", "atom_0301" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0305", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0301", "atom_0302" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0306", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0302", "atom_0303" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0307", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0301", "atom_0304" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0308", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0304", "atom_0305" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0309", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0304", "atom_0306" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0310", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0294", "atom_0300" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0311", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0307", "atom_0308" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0312", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0308", "atom_0309" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0313", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0309", "atom_0310" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0314", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0308", "atom_0311" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": null, "edge_id": "bond_0315", "element_pair": [ "C", "S" ], "geometry_screen_applicable": false, "geometry_screen_status": "unscreened_sulfur_edge", "graph_node_ids": [ "atom_0311", "atom_0312" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0316", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0302", "atom_0307" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0317", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0313", "atom_0314" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0318", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0314", "atom_0315" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0319", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0315", "atom_0316" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0320", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0309", "atom_0313" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0321", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0317", "atom_0318" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0322", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0318", "atom_0319" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0323", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0319", "atom_0320" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0324", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0318", "atom_0321" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0325", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0321", "atom_0322" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0326", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0322", "atom_0323" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0327", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0323", "atom_0324" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0328", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0323", "atom_0325" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0329", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0315", "atom_0317" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0330", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0326", "atom_0327" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0331", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0327", "atom_0328" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0332", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0328", "atom_0329" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0333", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0327", "atom_0330" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0334", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0330", "atom_0331" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0335", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0331", "atom_0332" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0336", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0332", "atom_0333" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0337", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0333", "atom_0334" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.12, 1.41 ], "edge_id": "bond_0338", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0334", "atom_0335" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0339", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0334", "atom_0336" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0340", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0319", "atom_0326" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0341", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0337", "atom_0338" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0342", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0338", "atom_0339" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0343", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0339", "atom_0340" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0344", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0328", "atom_0337" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0345", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0341", "atom_0342" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0346", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0342", "atom_0343" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0347", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0343", "atom_0344" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0348", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0342", "atom_0345" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0349", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0345", "atom_0346" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0350", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0346", "atom_0347" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0351", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0347", "atom_0349" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0352", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0349", "atom_0351" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0353", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0351", "atom_0350" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0354", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0350", "atom_0348" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0355", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0348", "atom_0346" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0356", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0339", "atom_0341" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0357", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0352", "atom_0353" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0358", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0353", "atom_0354" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0359", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0354", "atom_0355" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0360", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0353", "atom_0356" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0361", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0356", "atom_0357" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0362", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0357", "atom_0358" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0363", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0358", "atom_0360" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0364", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0360", "atom_0362" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0365", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0362", "atom_0361" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0366", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0361", "atom_0359" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0367", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0359", "atom_0357" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0368", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0343", "atom_0352" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0369", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0363", "atom_0364" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0370", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0364", "atom_0365" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0371", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0365", "atom_0366" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0372", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0364", "atom_0367" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0373", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0367", "atom_0368" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0374", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0368", "atom_0369" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0375", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0369", "atom_0371" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0376", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0371", "atom_0373" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0377", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0373", "atom_0372" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0378", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0372", "atom_0370" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0379", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0370", "atom_0368" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0380", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0373", "atom_0374" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0381", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0354", "atom_0363" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0382", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0375", "atom_0376" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0383", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0376", "atom_0377" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0384", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0377", "atom_0378" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0385", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0376", "atom_0379" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0386", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0379", "atom_0380" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0387", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0379", "atom_0381" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0388", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0365", "atom_0375" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0389", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0382", "atom_0383" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0390", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0383", "atom_0384" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0391", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0384", "atom_0385" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0392", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0383", "atom_0386" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0393", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0386", "atom_0387" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0394", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0387", "atom_0388" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0395", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0388", "atom_0382" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0396", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0377", "atom_0382" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0397", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0389", "atom_0390" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0398", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0390", "atom_0391" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0399", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0391", "atom_0392" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0400", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0390", "atom_0393" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0401", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0393", "atom_0394" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0402", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0394", "atom_0395" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0403", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0395", "atom_0396" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0404", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0396", "atom_0397" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0405", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0384", "atom_0389" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0406", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0391", "atom_0398" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0407", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0399", "atom_0400" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0408", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0399", "atom_0401" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0409", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0401", "atom_0402" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0410", "element_pair": [ "O", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0402", "atom_0403" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0411", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0403", "atom_0404" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0412", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0404", "atom_0405" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0413", "element_pair": [ "O", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0405", "atom_0406" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0414", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0406", "atom_0407" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0415", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0407", "atom_0408" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0416", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0407", "atom_0409" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0417", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0409", "atom_0410" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0418", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0409", "atom_0411" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0419", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0411", "atom_0412" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0420", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0411", "atom_0413" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0421", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0413", "atom_0414" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0422", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0414", "atom_0415" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0423", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0413", "atom_0416" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0424", "element_pair": [ "O", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0416", "atom_0406" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0425", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0164", "atom_0399" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0426", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0417", "atom_0418" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0427", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0418", "atom_0419" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0428", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0417", "atom_0420" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0429", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0420", "atom_0421" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0430", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0421", "atom_0422" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0431", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0422", "atom_0423" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0432", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0421", "atom_0424" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0433", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0424", "atom_0425" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0434", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0425", "atom_0426" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0435", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0426", "atom_0427" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0436", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0425", "atom_0428" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0437", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0428", "atom_0429" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0438", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0429", "atom_0430" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0439", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0430", "atom_0431" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0440", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0431", "atom_0432" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0441", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0431", "atom_0433" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0442", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0433", "atom_0434" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0443", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0434", "atom_0435" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0444", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0435", "atom_0436" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0445", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0436", "atom_0437" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0446", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0437", "atom_0438" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0447", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0438", "atom_0439" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0448", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0438", "atom_0440" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0449", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0437", "atom_0441" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0450", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0441", "atom_0442" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0451", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0442", "atom_0443" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0452", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0443", "atom_0444" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0453", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0444", "atom_0445" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0454", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0444", "atom_0446" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0455", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0446", "atom_0447" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0456", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0447", "atom_0448" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0457", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0448", "atom_0449" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0458", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0449", "atom_0450" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0459", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0450", "atom_0451" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0460", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0451", "atom_0452" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0461", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0452", "atom_0453" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.22, 1.47 ], "edge_id": "bond_0462", "element_pair": [ "N", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0453", "atom_0454" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.22, 1.47 ], "edge_id": "bond_0463", "element_pair": [ "N", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0454", "atom_0455" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.27, 1.52 ], "edge_id": "bond_0464", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0455", "atom_0456" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0465", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0456", "atom_0457" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0466", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0457", "atom_0458" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0467", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0458", "atom_0459" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0468", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0459", "atom_0460" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0469", "element_pair": [ "O", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0460", "atom_0461" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0470", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0461", "atom_0462" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0471", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0456", "atom_0463" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0472", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0449", "atom_0464" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0473", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0464", "atom_0465" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0474", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0465", "atom_0466" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0475", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0465", "atom_0467" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0476", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0467", "atom_0468" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0477", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0468", "atom_0469" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0478", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0467", "atom_0470" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0479", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0470", "atom_0471" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0480", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0471", "atom_0472" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0481", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0472", "atom_0473" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0482", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0472", "atom_0474" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0483", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0474", "atom_0475" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0484", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0475", "atom_0476" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0485", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0476", "atom_0477" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0486", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0477", "atom_0478" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0487", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0478", "atom_0479" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0488", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0479", "atom_0480" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0489", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0480", "atom_0481" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0490", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0480", "atom_0482" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0491", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0479", "atom_0483" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0492", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0476", "atom_0484" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0493", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0484", "atom_0485" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0494", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0485", "atom_0486" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0495", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0485", "atom_0487" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0496", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0487", "atom_0488" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0497", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0464", "atom_0489" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0498", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0489", "atom_0490" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0499", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0490", "atom_0491" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0500", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0491", "atom_0492" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0501", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0491", "atom_0493" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0502", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0493", "atom_0494" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0503", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0494", "atom_0495" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0504", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0495", "atom_0496" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0505", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0496", "atom_0497" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0506", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0497", "atom_0498" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0507", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0498", "atom_0499" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0508", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0499", "atom_0500" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.24, 1.67 ], "edge_id": "bond_0509", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0499", "atom_0501" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0510", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0498", "atom_0502" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0511", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0495", "atom_0503" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0512", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0503", "atom_0504" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.07, 1.36 ], "edge_id": "bond_0513", "element_pair": [ "C", "O" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0504", "atom_0505" ], "source_bond_order": 2.0, "source_bond_type": "DOUBLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0514", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0504", "atom_0506" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0515", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0506", "atom_0507" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0516", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0428", "atom_0417" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0517", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0442", "atom_0434" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0518", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0468", "atom_0448" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0519", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0483", "atom_0475" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.32, 1.57 ], "edge_id": "bond_0520", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0502", "atom_0494" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0521", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0507", "atom_0420" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.34, 1.77 ], "edge_id": "bond_0522", "element_pair": [ "C", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0488", "atom_0424" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": [ 1.27, 1.52 ], "edge_id": "bond_0523", "element_pair": [ "C", "N" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0463", "atom_0453" ], "source_bond_order": 1.5, "source_bond_type": "AROMATIC" }, { "broad_heuristic_interval_angstrom": [ 1.29, 1.72 ], "edge_id": "bond_0524", "element_pair": [ "N", "C" ], "geometry_screen_applicable": true, "geometry_screen_status": "heuristic_screen", "graph_node_ids": [ "atom_0397", "atom_0461" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": null, "edge_id": "bond_0525", "element_pair": [ "S", "S" ], "geometry_screen_applicable": false, "geometry_screen_status": "unscreened_sulfur_edge", "graph_node_ids": [ "atom_0043", "atom_0076" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": null, "edge_id": "bond_0526", "element_pair": [ "S", "S" ], "geometry_screen_applicable": false, "geometry_screen_status": "unscreened_sulfur_edge", "graph_node_ids": [ "atom_0049", "atom_0222" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" }, { "broad_heuristic_interval_angstrom": null, "edge_id": "bond_0527", "element_pair": [ "S", "S" ], "geometry_screen_applicable": false, "geometry_screen_status": "unscreened_sulfur_edge", "graph_node_ids": [ "atom_0154", "atom_0312" ], "source_bond_order": 1.0, "source_bond_type": "SINGLE" } ], "states": [ { "b1_conjugate_atom_count": 18, "b29_conjugate_atom_count": 91, "coordinate_atoms": [ { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ 2.054, 6.99, -10.413 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 1 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ 2.391, 5.883, -9.57 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 2 }, { "altloc": "", "atom_name": "C2", "chain": "B", "coordinates_angstrom": [ 0.775, 10.36, -10.298 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 3 }, { "altloc": "", "atom_name": "C22", "chain": "B", "coordinates_angstrom": [ 0.682, 9.42, -11.51 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 4 }, { "altloc": "", "atom_name": "O223", "chain": "B", "coordinates_angstrom": [ 0.021, 8.186, -11.201 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 5 }, { "altloc": "", "atom_name": "O1", "chain": "B", "coordinates_angstrom": [ 1.686, 10.223, -9.485 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 6 }, { "altloc": "", "atom_name": "C232", "chain": "B", "coordinates_angstrom": [ 3.775, 5.635, -9.501 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 7 }, { "altloc": "", "atom_name": "C233", "chain": "B", "coordinates_angstrom": [ 4.013, 4.389, -8.636 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 8 }, { "altloc": "", "atom_name": "C234", "chain": "B", "coordinates_angstrom": [ 5.52, 4.132, -8.526 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 9 }, { "altloc": "", "atom_name": "C235", "chain": "B", "coordinates_angstrom": [ 6.128, 4.025, -9.928 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 10 }, { "altloc": "", "atom_name": "C236", "chain": "B", "coordinates_angstrom": [ 5.801, 5.307, -10.728 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 11 }, { "altloc": "", "atom_name": "O237", "chain": "B", "coordinates_angstrom": [ 4.369, 5.438, -10.763 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 12 }, { "altloc": "", "atom_name": "O238", "chain": "B", "coordinates_angstrom": [ 3.445, 4.597, -7.348 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 13 }, { "altloc": "", "atom_name": "O239", "chain": "B", "coordinates_angstrom": [ 5.761, 2.939, -7.786 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 14 }, { "altloc": "", "atom_name": "O240", "chain": "B", "coordinates_angstrom": [ 7.525, 3.797, -9.803 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 15 }, { "altloc": "", "atom_name": "C241", "chain": "B", "coordinates_angstrom": [ 6.289, 5.282, -12.183 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 16 }, { "altloc": "", "atom_name": "O242", "chain": "B", "coordinates_angstrom": [ 5.969, 6.5, -12.857 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 17 }, { "altloc": "", "atom_name": "C3", "chain": "B", "coordinates_angstrom": [ 0.584, 7.37, -10.168 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 18 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -0.152, 11.315, -10.184 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 37 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -0.328, 12.205, -9.041 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 38 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -1.741, 12.814, -9.132 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 39 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -2.591, 12.274, -9.84 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 40 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ 0.839, 13.226, -8.91 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 41 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ 1.271, 13.527, -7.48 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 42 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ 1.191, 14.843, -6.972 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 43 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ 1.694, 12.479, -6.634 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 44 }, { "altloc": "", "atom_name": "CE2", "chain": "B", "coordinates_angstrom": [ 1.507, 15.101, -5.625 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 45 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ 2.009, 12.739, -5.287 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 46 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ 1.91, 14.048, -4.781 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 47 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -1.988, 13.909, -8.398 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 57 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -3.268, 14.581, -8.146 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 58 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -4.002, 13.797, -7.037 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 59 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -5.192, 13.498, -7.121 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 60 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -4.062, 14.957, -9.439 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 61 }, { "altloc": "", "atom_name": "CG1", "chain": "B", "coordinates_angstrom": [ -5.27, 15.873, -9.157 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 62 }, { "altloc": "", "atom_name": "CG2", "chain": "B", "coordinates_angstrom": [ -3.169, 15.647, -10.493 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 63 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -3.241, 13.404, -6.006 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 73 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -3.659, 12.505, -4.942 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 74 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -4.187, 13.388, -3.857 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 75 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -3.428, 14.208, -3.331 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 76 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -2.432, 11.757, -4.312 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 77 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -2.249, 10.289, -4.711 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 78 }, { "altloc": "", "atom_name": "OD1", "chain": "B", "coordinates_angstrom": [ -1.204, 9.913, -5.241 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 79 }, { "altloc": "", "atom_name": "ND2", "chain": "B", "coordinates_angstrom": [ -3.218, 9.423, -4.425 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 80 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -5.466, 13.256, -3.533 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 87 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -6.027, 14.153, -2.559 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 88 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -7.302, 13.579, -1.963 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 89 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -7.922, 12.693, -2.547 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 90 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -6.34, 15.506, -3.182 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 91 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -7.2, 15.39, -4.427 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 92 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -7.411, 16.716, -5.118 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 93 }, { "altloc": "", "atom_name": "OE1", "chain": "B", "coordinates_angstrom": [ -7.496, 17.756, -4.47 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 94 }, { "altloc": "", "atom_name": "NE2", "chain": "B", "coordinates_angstrom": [ -7.499, 16.687, -6.441 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 95 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -7.692, 14.074, -0.794 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 104 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -8.927, 13.624, -0.181 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 105 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -10.048, 14.188, -1.038 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 106 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -10.058, 15.376, -1.335 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 107 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -9.045, 14.156, 1.24 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 108 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -8.032, 13.592, 2.183 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 109 }, { "altloc": "", "atom_name": "ND1", "chain": "B", "coordinates_angstrom": [ -7.942, 12.377, 2.773 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 110 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -6.947, 14.314, 2.627 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 111 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -6.813, 12.389, 3.556 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 112 }, { "altloc": "", "atom_name": "NE2", "chain": "B", "coordinates_angstrom": [ -6.231, 13.569, 3.449 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 113 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -10.99, 13.345, -1.439 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 121 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -12.092, 13.792, -2.282 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 122 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -13.372, 13.683, -1.471 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 123 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -13.809, 12.578, -1.139 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 124 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -12.19, 12.954, -3.549 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 125 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -11.029, 13.072, -4.522 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 126 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -11.208, 12.065, -5.624 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 127 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -10.966, 14.468, -5.081 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 128 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -13.975, 14.822, -1.153 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 140 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -15.184, 14.848, -0.346 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 141 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -16.214, 15.722, -1.043 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 142 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -15.853, 16.585, -1.846 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 143 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -14.88, 15.357, 1.062 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 144 }, { "altloc": "", "atom_name": "SG", "chain": "B", "coordinates_angstrom": [ -13.645, 14.346, 1.925 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 145 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -17.489, 15.422, -0.809 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 8, "serial": 150 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -18.581, 16.312, -1.183 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 8, "serial": 151 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -18.729, 16.541, -2.678 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 8, "serial": 152 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -18.69, 15.6, -3.486 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 8, "serial": 153 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -18.895, 17.816, -3.043 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 157 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -19.04, 18.194, -4.444 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 158 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -17.76, 17.954, -5.226 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 159 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -17.814, 17.665, -6.43 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 160 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -19.446, 19.659, -4.547 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 161 }, { "altloc": "", "atom_name": "OG", "chain": "B", "coordinates_angstrom": [ -18.408, 20.492, -4.07 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 162 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -16.61, 18.064, -4.557 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 168 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -15.341, 17.706, -5.175 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 169 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -15.317, 16.228, -5.534 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 170 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -14.872, 15.852, -6.625 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 171 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -14.196, 18.058, -4.228 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 172 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -12.844, 18.046, -4.866 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 173 }, { "altloc": "", "atom_name": "ND1", "chain": "B", "coordinates_angstrom": [ -12.468, 18.074, -6.167 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 174 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -11.678, 18.033, -4.133 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 175 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -11.095, 18.062, -6.193 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 176 }, { "altloc": "", "atom_name": "NE2", "chain": "B", "coordinates_angstrom": [ -10.643, 18.038, -4.953 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 177 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -15.842, 15.378, -4.643 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 185 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -15.946, 13.949, -4.934 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 186 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -16.889, 13.666, -6.094 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 187 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -16.587, 12.815, -6.941 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 188 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -16.409, 13.189, -3.695 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 189 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -16.669, 11.692, -3.862 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 190 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -15.422, 10.96, -4.288 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 191 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -17.201, 11.11, -2.577 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 192 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -18.024, 14.368, -6.153 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 204 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -18.978, 14.15, -7.243 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 205 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -18.374, 14.555, -8.585 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 206 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -18.485, 13.825, -9.581 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 207 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -20.287, 14.908, -6.967 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 208 }, { "altloc": "", "atom_name": "CG1", "chain": "B", "coordinates_angstrom": [ -21.255, 14.724, -8.11 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 209 }, { "altloc": "", "atom_name": "CG2", "chain": "B", "coordinates_angstrom": [ -20.904, 14.432, -5.688 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 210 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -17.681, 15.696, -8.619 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 220 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -17.074, 16.163, -9.86 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 221 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -15.919, 15.261, -10.295 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 222 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -15.745, 14.998, -11.495 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 223 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -16.603, 17.604, -9.681 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 224 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -16.042, 18.236, -10.937 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 225 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -17.098, 18.469, -11.999 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 226 }, { "altloc": "", "atom_name": "OE1", "chain": "B", "coordinates_angstrom": [ -18.275, 18.685, -11.636 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 227 }, { "altloc": "", "atom_name": "OE2", "chain": "B", "coordinates_angstrom": [ -16.75, 18.425, -13.198 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 228 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -15.143, 14.756, -9.33 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ALA", "residue_number": 14, "serial": 235 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -14.052, 13.845, -9.65 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ALA", "residue_number": 14, "serial": 236 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -14.571, 12.531, -10.211 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ALA", "residue_number": 14, "serial": 237 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -14.03, 12.021, -11.201 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ALA", "residue_number": 14, "serial": 238 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -13.2, 13.599, -8.41 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ALA", "residue_number": 14, "serial": 239 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -15.628, 11.978, -9.604 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 245 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -16.263, 10.787, -10.156 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 246 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -16.826, 11.031, -11.544 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 247 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -16.775, 10.134, -12.384 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 248 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -17.371, 10.284, -9.239 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 249 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -16.936, 9.424, -8.069 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 250 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -18.09, 9.237, -7.135 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 251 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -16.528, 8.095, -8.628 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 252 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -17.337, 12.236, -11.813 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 264 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -17.878, 12.505, -13.144 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 265 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -16.788, 12.531, -14.206 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 266 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -16.968, 11.967, -15.3 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 267 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -18.651, 13.816, -13.154 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 268 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -19.14, 14.137, -14.533 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 269 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -20.129, 13.372, -15.122 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 270 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -18.61, 15.198, -15.251 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 271 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -20.576, 13.646, -16.385 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 272 }, { "altloc": "", "atom_name": "CE2", "chain": "B", "coordinates_angstrom": [ -19.051, 15.484, -16.514 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 273 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ -20.038, 14.703, -17.075 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 274 }, { "altloc": "", "atom_name": "OH", "chain": "B", "coordinates_angstrom": [ -20.493, 14.975, -18.34 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 275 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -15.661, 13.183, -13.895 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 285 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -14.518, 13.221, -14.808 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 286 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -13.939, 11.839, -15.056 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 287 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -13.534, 11.531, -16.184 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 288 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -13.419, 14.119, -14.256 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 289 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -13.566, 15.621, -14.259 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 290 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -12.449, 16.146, -13.417 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 291 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -13.436, 16.114, -15.673 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 292 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -13.848, 11.011, -14.015 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 304 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -13.349, 9.651, -14.2 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 305 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -14.315, 8.843, -15.054 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 306 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -13.927, 8.242, -16.06 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 307 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -13.095, 8.977, -12.846 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 308 }, { "altloc": "", "atom_name": "CG1", "chain": "B", "coordinates_angstrom": [ -12.746, 7.526, -13.045 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 309 }, { "altloc": "", "atom_name": "CG2", "chain": "B", "coordinates_angstrom": [ -11.976, 9.666, -12.135 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 310 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -15.589, 8.835, -14.68 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 320 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -16.614, 8.191, -15.484 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 321 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -17.805, 9.123, -15.633 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 322 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -18.351, 9.607, -14.64 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 323 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -17.035, 6.875, -14.843 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 324 }, { "altloc": "", "atom_name": "SG", "chain": "B", "coordinates_angstrom": [ -15.691, 5.695, -14.711 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 325 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -18.28, 9.29, -16.848 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 20, "serial": 330 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -19.125, 10.365, -17.317 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 20, "serial": 331 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -19.016, 10.392, -18.825 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 20, "serial": 332 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -19.67, 11.186, -19.507 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 20, "serial": 333 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -18.164, 9.509, -19.349 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 337 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -18.385, 8.969, -20.681 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 338 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -19.196, 7.681, -20.634 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 339 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -20.045, 7.458, -21.502 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 340 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -17.053, 8.708, -21.395 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 341 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -16.283, 9.957, -21.77 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 342 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -15.402, 10.464, -20.648 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 343 }, { "altloc": "", "atom_name": "OE1", "chain": "B", "coordinates_angstrom": [ -15.33, 9.796, -19.595 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 344 }, { "altloc": "", "atom_name": "OE2", "chain": "B", "coordinates_angstrom": [ -14.782, 11.534, -20.822 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 345 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -18.955, 6.827, -19.636 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 352 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -19.685, 5.57, -19.53 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 353 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -20.956, 5.732, -18.71 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 354 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -22.015, 5.214, -19.079 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 355 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -18.803, 4.497, -18.896 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 356 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -17.633, 4.046, -19.733 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 357 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -16.981, 2.82, -19.114 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 358 }, { "altloc": "", "atom_name": "NE", "chain": "B", "coordinates_angstrom": [ -16.357, 3.103, -17.826 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 359 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ -15.087, 3.463, -17.679 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 360 }, { "altloc": "", "atom_name": "NH1", "chain": "B", "coordinates_angstrom": [ -14.306, 3.576, -18.742 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 361 }, { "altloc": "", "atom_name": "NH2", "chain": "B", "coordinates_angstrom": [ -14.593, 3.698, -16.473 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 362 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -20.866, 6.424, -17.584 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 23, "serial": 376 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -21.98, 6.542, -16.667 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 23, "serial": 377 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -21.763, 5.756, -15.39 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 23, "serial": 378 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -21.021, 4.777, -15.338 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 23, "serial": 379 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -22.452, 6.195, -14.339 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 383 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -22.326, 5.615, -13.009 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 384 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -23.002, 4.249, -12.967 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 385 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -23.765, 3.884, -13.864 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 386 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -22.95, 6.538, -11.968 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 387 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -22.239, 7.847, -11.812 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 388 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -21.199, 7.981, -10.913 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 389 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -22.596, 8.939, -12.582 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 390 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -20.546, 9.19, -10.772 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 391 }, { "altloc": "", "atom_name": "CE2", "chain": "B", "coordinates_angstrom": [ -21.943, 10.144, -12.445 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 392 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ -20.919, 10.267, -11.541 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 393 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -22.724, 3.493, -11.907 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 403 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -23.243, 2.137, -11.775 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 404 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -24.198, 2.002, -10.599 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 405 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -23.808, 2.259, -9.455 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 406 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -22.114, 1.119, -11.621 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 407 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -22.599, -0.299, -11.521 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 408 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -23.09, -0.948, -12.639 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 409 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -22.572, -0.978, -10.316 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 410 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -23.547, -2.247, -12.559 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 411 }, { "altloc": "", "atom_name": "CE2", "chain": "B", "coordinates_angstrom": [ -23.034, -2.276, -10.23 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 412 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ -23.515, -2.912, -11.355 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 413 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -25.433, 1.596, -10.866 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 423 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -26.392, 1.24, -9.829 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 424 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -26.716, -0.244, -10.01 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 425 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -26.854, -0.713, -11.137 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 426 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -27.631, 2.121, -9.909 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 427 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -28.646, 1.84, -8.84 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 428 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -28.433, 2.238, -7.527 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 429 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -29.83, 1.185, -9.147 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 430 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -29.364, 1.984, -6.542 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 431 }, { "altloc": "", "atom_name": "CE2", "chain": "B", "coordinates_angstrom": [ -30.77, 0.926, -8.172 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 432 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ -30.53, 1.328, -6.869 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 433 }, { "altloc": "", "atom_name": "OH", "chain": "B", "coordinates_angstrom": [ -31.457, 1.079, -5.884 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 434 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -26.76, -1.0, -8.914 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 444 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -27.219, -2.382, -8.893 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 445 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -28.704, -2.296, -8.491 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 446 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -28.999, -1.516, -7.588 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 447 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -26.372, -3.181, -7.855 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 448 }, { "altloc": "", "atom_name": "OG1", "chain": "B", "coordinates_angstrom": [ -26.796, -4.529, -7.747 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 449 }, { "altloc": "", "atom_name": "CG2", "chain": "B", "coordinates_angstrom": [ -26.317, -2.607, -6.424 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 450 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -29.648, -2.918, -9.239 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 458 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -31.096, -2.709, -9.073 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 459 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -31.751, -3.655, -8.04 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 460 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -32.845, -4.168, -8.295 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 461 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -31.648, -2.939, -10.496 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 462 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -30.759, -4.046, -11.044 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 463 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -29.391, -3.694, -10.459 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 464 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -31.108, -3.896, -6.897 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 472 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -31.563, -4.756, -5.817 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 473 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -30.869, -4.296, -4.529 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 474 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -29.777, -3.692, -4.666 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 475 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -31.336, -6.246, -6.177 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 476 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -29.85, -6.643, -6.249 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 477 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -29.613, -7.988, -6.94 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 478 }, { "altloc": "", "atom_name": "CE", "chain": "B", "coordinates_angstrom": [ -28.145, -8.424, -6.81 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 479 }, { "altloc": "", "atom_name": "NZ", "chain": "B", "coordinates_angstrom": [ -27.823, -9.517, -7.714 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 480 }, { "altloc": "", "atom_name": "OXT", "chain": "B", "coordinates_angstrom": [ -31.416, -4.596, -3.448 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 481 }, { "altloc": "", "atom_name": "ND1", "chain": "B", "coordinates_angstrom": [ -25.857, -15.292, -11.918 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 494 }, { "altloc": "", "atom_name": "ND2", "chain": "B", "coordinates_angstrom": [ -24.772, -15.907, -12.26 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 495 }, { "altloc": "", "atom_name": "ND3", "chain": "B", "coordinates_angstrom": [ -23.731, -15.102, -11.931 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 496 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -28.183, -10.829, -7.5 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 497 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -28.056, -12.92, -8.627 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 498 }, { "altloc": "", "atom_name": "CD3", "chain": "B", "coordinates_angstrom": [ -25.536, -14.069, -11.343 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 499 }, { "altloc": "", "atom_name": "CD4", "chain": "B", "coordinates_angstrom": [ -24.172, -13.925, -11.354 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 500 }, { "altloc": "", "atom_name": "CD5", "chain": "B", "coordinates_angstrom": [ -22.373, -15.605, -12.042 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 501 }, { "altloc": "", "atom_name": "CD6", "chain": "B", "coordinates_angstrom": [ -22.005, -16.22, -13.417 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 502 }, { "altloc": "", "atom_name": "OD", "chain": "B", "coordinates_angstrom": [ -28.823, -11.272, -6.548 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 503 }, { "altloc": "", "atom_name": "O1", "chain": "B", "coordinates_angstrom": [ -27.725, -11.546, -8.525 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 504 }, { "altloc": "", "atom_name": "C1", "chain": "B", "coordinates_angstrom": [ -26.901, -13.668, -9.303 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 505 }, { "altloc": "", "atom_name": "C2", "chain": "B", "coordinates_angstrom": [ -26.589, -13.199, -10.733 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 506 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -19.061, 1.536, 1.044 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 1, "serial": 519 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -18.992, 2.936, 1.414 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 1, "serial": 520 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -17.876, 3.677, 0.712 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 1, "serial": 521 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -16.701, 3.381, 0.91 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 1, "serial": 522 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -18.246, 4.653, -0.112 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 527 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -17.253, 5.366, -0.904 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 528 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -16.579, 6.468, -0.093 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 529 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -15.437, 6.838, -0.385 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 530 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -17.912, 5.895, -2.194 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 531 }, { "altloc": "", "atom_name": "CG1", "chain": "A", "coordinates_angstrom": [ -16.878, 6.357, -3.21 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 532 }, { "altloc": "", "atom_name": "CG2", "chain": "A", "coordinates_angstrom": [ -18.869, 7.029, -1.914 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 533 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -17.461, 6.597, -4.561 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 534 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -17.225, 6.97, 0.961 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 546 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -16.628, 8.054, 1.732 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 547 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -15.625, 7.555, 2.759 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 548 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -14.845, 8.356, 3.289 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 549 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -17.704, 8.902, 2.431 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 550 }, { "altloc": "", "atom_name": "CG1", "chain": "A", "coordinates_angstrom": [ -18.644, 9.497, 1.406 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 551 }, { "altloc": "", "atom_name": "CG2", "chain": "A", "coordinates_angstrom": [ -18.46, 8.076, 3.442 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 552 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -15.621, 6.259, 3.063 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 562 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -14.552, 5.716, 3.889 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 563 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -13.29, 5.488, 3.075 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 564 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -12.183, 5.643, 3.598 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 565 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -14.997, 4.416, 4.557 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 566 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -15.996, 4.605, 5.689 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 567 }, { "altloc": "", "atom_name": "CD", "chain": "A", "coordinates_angstrom": [ -17.431, 4.706, 5.211 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 568 }, { "altloc": "", "atom_name": "OE1", "chain": "A", "coordinates_angstrom": [ -17.673, 4.557, 3.997 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 569 }, { "altloc": "", "atom_name": "OE2", "chain": "A", "coordinates_angstrom": [ -18.321, 4.937, 6.054 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 570 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -13.437, 5.134, 1.8 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 577 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -12.274, 4.961, 0.941 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 578 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -11.703, 6.299, 0.5 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 579 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -10.521, 6.58, 0.71 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 580 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -12.643, 4.124, -0.282 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 581 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -12.982, 2.683, 0.005 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 582 }, { "altloc": "", "atom_name": "CD", "chain": "A", "coordinates_angstrom": [ -13.356, 1.932, -1.254 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 583 }, { "altloc": "", "atom_name": "OE1", "chain": "A", "coordinates_angstrom": [ -13.429, 2.513, -2.335 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 584 }, { "altloc": "", "atom_name": "NE2", "chain": "A", "coordinates_angstrom": [ -13.59, 0.634, -1.122 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 585 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -12.524, 7.135, -0.13 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 594 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -12.025, 8.312, -0.826 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 595 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -11.989, 9.568, 0.033 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 596 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -11.066, 10.374, -0.105 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 597 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -12.874, 8.581, -2.068 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 598 }, { "altloc": "", "atom_name": "SG", "chain": "A", "coordinates_angstrom": [ -12.77, 7.298, -3.324 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 599 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -12.974, 9.777, 0.9 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 604 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -13.006, 10.996, 1.698 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 605 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -12.216, 10.871, 2.988 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 606 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -11.673, 11.871, 3.47 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 607 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -14.456, 11.385, 2.002 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 608 }, { "altloc": "", "atom_name": "SG", "chain": "A", "coordinates_angstrom": [ -14.704, 12.925, 2.927 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 609 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -12.117, 9.668, 3.547 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 614 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -11.352, 9.446, 4.77 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 615 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -9.903, 9.079, 4.456 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 616 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -8.973, 9.764, 4.89 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 617 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -12.022, 8.352, 5.603 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 618 }, { "altloc": "", "atom_name": "OG1", "chain": "A", "coordinates_angstrom": [ -13.362, 8.75, 5.914 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 619 }, { "altloc": "", "atom_name": "CG2", "chain": "A", "coordinates_angstrom": [ -11.256, 8.123, 6.889 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 620 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -9.703, 8.0, 3.708 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 628 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -8.397, 7.638, 3.177 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 629 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -8.204, 8.348, 1.838 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 630 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -8.937, 9.277, 1.498 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 631 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -8.277, 6.122, 3.058 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 632 }, { "altloc": "", "atom_name": "OG", "chain": "A", "coordinates_angstrom": [ -7.047, 5.756, 2.463 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 633 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -7.208, 7.933, 1.062 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 639 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -6.93, 8.543, -0.235 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 640 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -7.141, 7.494, -1.316 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 641 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -6.412, 6.497, -1.378 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 642 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -5.512, 9.121, -0.304 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 643 }, { "altloc": "", "atom_name": "CG1", "chain": "A", "coordinates_angstrom": [ -5.355, 10.252, 0.708 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 644 }, { "altloc": "", "atom_name": "CG2", "chain": "A", "coordinates_angstrom": [ -5.221, 9.633, -1.698 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 645 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -3.94, 10.727, 0.859 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 646 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -8.137, 7.716, -2.169 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 658 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -8.366, 6.838, -3.304 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 659 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -7.364, 7.121, -4.41 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 660 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -6.985, 8.27, -4.652 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 661 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -9.781, 7.006, -3.858 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 662 }, { "altloc": "", "atom_name": "SG", "chain": "A", "coordinates_angstrom": [ -11.082, 6.268, -2.861 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 663 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -6.937, 6.062, -5.082 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 668 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -6.204, 6.208, -6.324 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 669 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -7.214, 6.255, -7.466 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 670 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -8.426, 6.25, -7.247 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 671 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -5.201, 5.072, -6.483 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 672 }, { "altloc": "", "atom_name": "OG", "chain": "A", "coordinates_angstrom": [ -5.874, 3.837, -6.641 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 673 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -6.726, 6.302, -8.701 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 679 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -7.63, 6.26, -9.839 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 680 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -8.229, 4.876, -10.033 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 681 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -9.319, 4.755, -10.602 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 682 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -6.892, 6.702, -11.099 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 683 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -7.705, 6.89, -12.375 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 684 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -8.704, 7.968, -12.133 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 685 }, { "altloc": "", "atom_name": "CD2", "chain": "A", "coordinates_angstrom": [ -6.824, 7.246, -13.53 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 686 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -7.566, 3.832, -9.541 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 698 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -8.105, 2.49, -9.702 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 699 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -9.306, 2.226, -8.777 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 700 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -10.186, 1.454, -9.156 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 701 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -7.019, 1.444, -9.451 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 702 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -7.499, 0.032, -9.691 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 703 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -7.685, -0.446, -10.98 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 704 }, { "altloc": "", "atom_name": "CD2", "chain": "A", "coordinates_angstrom": [ -7.785, -0.818, -8.628 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 705 }, { "altloc": "", "atom_name": "CE1", "chain": "A", "coordinates_angstrom": [ -8.135, -1.733, -11.207 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 706 }, { "altloc": "", "atom_name": "CE2", "chain": "A", "coordinates_angstrom": [ -8.237, -2.109, -8.845 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 707 }, { "altloc": "", "atom_name": "CZ", "chain": "A", "coordinates_angstrom": [ -8.409, -2.559, -10.135 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 708 }, { "altloc": "", "atom_name": "OH", "chain": "A", "coordinates_angstrom": [ -8.856, -3.842, -10.355 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 709 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -9.343, 2.866, -7.591 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 719 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -10.467, 2.79, -6.652 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 720 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -11.723, 3.464, -7.216 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 721 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -12.82, 2.985, -6.943 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 722 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -10.131, 3.466, -5.298 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 723 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -9.538, 2.524, -4.236 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 724 }, { "altloc": "", "atom_name": "CD", "chain": "A", "coordinates_angstrom": [ -8.02, 2.449, -4.284 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 725 }, { "altloc": "", "atom_name": "OE1", "chain": "A", "coordinates_angstrom": [ -7.339, 3.441, -4.052 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 726 }, { "altloc": "", "atom_name": "NE2", "chain": "A", "coordinates_angstrom": [ -7.464, 1.276, -4.554 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 727 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -11.559, 4.556, -7.977 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 736 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -12.678, 5.254, -8.606 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 737 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -13.169, 4.57, -9.871 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 738 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -14.246, 4.909, -10.366 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 739 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -12.286, 6.693, -8.924 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 740 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -11.98, 7.599, -7.737 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 741 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -11.45, 8.923, -8.221 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 742 }, { "altloc": "", "atom_name": "CD2", "chain": "A", "coordinates_angstrom": [ -13.217, 7.808, -6.922 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 743 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -12.4, 3.633, -10.422 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 755 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -12.87, 2.84, -11.548 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 756 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -13.99, 1.887, -11.146 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 757 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -14.863, 1.589, -11.967 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 758 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -11.703, 2.047, -12.141 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 759 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -12.021, 1.305, -13.433 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 760 }, { "altloc": "", "atom_name": "CD", "chain": "A", "coordinates_angstrom": [ -10.88, 0.431, -13.907 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 761 }, { "altloc": "", "atom_name": "OE1", "chain": "A", "coordinates_angstrom": [ -9.849, 0.362, -13.209 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 762 }, { "altloc": "", "atom_name": "OE2", "chain": "A", "coordinates_angstrom": [ -11.02, -0.196, -14.977 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 763 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -14.007, 1.436, -9.891 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 770 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -14.965, 0.426, -9.461 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 771 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -16.378, 0.973, -9.336 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 772 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -17.327, 0.193, -9.224 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 773 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -14.525, -0.163, -8.126 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 774 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -13.237, -0.936, -8.233 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 775 }, { "altloc": "", "atom_name": "OD1", "chain": "A", "coordinates_angstrom": [ -13.028, -1.686, -9.182 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 776 }, { "altloc": "", "atom_name": "ND2", "chain": "A", "coordinates_angstrom": [ -12.354, -0.748, -7.263 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 777 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -16.54, 2.291, -9.355 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 784 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -17.845, 2.935, -9.269 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 785 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -18.353, 3.336, -10.644 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 786 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -18.996, 4.375, -10.795 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 787 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -17.757, 4.145, -8.35 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 788 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -17.406, 3.773, -6.938 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 789 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -18.383, 3.363, -6.051 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 790 }, { "altloc": "", "atom_name": "CD2", "chain": "A", "coordinates_angstrom": [ -16.094, 3.805, -6.498 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 791 }, { "altloc": "", "atom_name": "CE1", "chain": "A", "coordinates_angstrom": [ -18.067, 3.019, -4.755 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 792 }, { "altloc": "", "atom_name": "CE2", "chain": "A", "coordinates_angstrom": [ -15.766, 3.456, -5.209 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 793 }, { "altloc": "", "atom_name": "CZ", "chain": "A", "coordinates_angstrom": [ -16.758, 3.061, -4.344 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 794 }, { "altloc": "", "atom_name": "OH", "chain": "A", "coordinates_angstrom": [ -16.437, 2.715, -3.053 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 795 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -18.062, 2.527, -11.657 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 805 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -18.342, 2.853, -13.047 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 806 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -18.979, 1.644, -13.71 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 807 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -18.793, 0.516, -13.251 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 808 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -17.068, 3.233, -13.777 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 809 }, { "altloc": "", "atom_name": "SG", "chain": "A", "coordinates_angstrom": [ -16.186, 4.622, -13.071 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 810 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -19.713, 1.878, -14.791 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 815 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -20.309, 0.79, -15.559 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 816 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -19.245, -0.051, -16.252 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 817 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -18.913, 0.188, -17.414 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 818 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -21.285, 1.33, -16.597 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 819 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -22.548, 1.858, -15.981 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 820 }, { "altloc": "", "atom_name": "OD1", "chain": "A", "coordinates_angstrom": [ -23.093, 1.262, -15.057 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 821 }, { "altloc": "", "atom_name": "ND2", "chain": "A", "coordinates_angstrom": [ -23.029, 2.981, -16.492 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 822 }, { "altloc": "", "atom_name": "OXT", "chain": "A", "coordinates_angstrom": [ -18.703, -0.994, -15.635 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 830 }, { "altloc": "", "atom_name": "C1", "chain": "C", "coordinates_angstrom": [ -16.295, -26.4, -13.703 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 832 }, { "altloc": "", "atom_name": "C2", "chain": "C", "coordinates_angstrom": [ -21.926, -21.595, -9.316 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 833 }, { "altloc": "", "atom_name": "N3", "chain": "C", "coordinates_angstrom": [ -16.184, -17.73, -11.482 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 834 }, { "altloc": "", "atom_name": "N4", "chain": "C", "coordinates_angstrom": [ -21.786, -20.228, -17.163 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 835 }, { "altloc": "", "atom_name": "N5", "chain": "C", "coordinates_angstrom": [ -14.319, -19.3, -12.872 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 836 }, { "altloc": "", "atom_name": "N6", "chain": "C", "coordinates_angstrom": [ -19.745, -21.425, -18.525 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 837 }, { "altloc": "", "atom_name": "C7", "chain": "C", "coordinates_angstrom": [ -12.313, -16.255, -12.223 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 838 }, { "altloc": "", "atom_name": "C8", "chain": "C", "coordinates_angstrom": [ -21.077, -19.19, -21.186 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 839 }, { "altloc": "", "atom_name": "C9", "chain": "C", "coordinates_angstrom": [ -13.228, -15.454, -11.512 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 840 }, { "altloc": "", "atom_name": "C10", "chain": "C", "coordinates_angstrom": [ -22.185, -18.627, -20.525 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 841 }, { "altloc": "", "atom_name": "C11", "chain": "C", "coordinates_angstrom": [ -14.531, -15.94, -11.304 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 842 }, { "altloc": "", "atom_name": "C12", "chain": "C", "coordinates_angstrom": [ -22.423, -18.971, -19.183 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 843 }, { "altloc": "", "atom_name": "C13", "chain": "C", "coordinates_angstrom": [ -14.894, -17.202, -11.767 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 844 }, { "altloc": "", "atom_name": "C14", "chain": "C", "coordinates_angstrom": [ -21.58, -19.867, -18.528 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 845 }, { "altloc": "", "atom_name": "C15", "chain": "C", "coordinates_angstrom": [ -13.966, -17.99, -12.475 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 846 }, { "altloc": "", "atom_name": "C16", "chain": "C", "coordinates_angstrom": [ -20.504, -20.457, -19.218 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 847 }, { "altloc": "", "atom_name": "C17", "chain": "C", "coordinates_angstrom": [ -12.682, -17.503, -12.718 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 848 }, { "altloc": "", "atom_name": "C18", "chain": "C", "coordinates_angstrom": [ -20.248, -20.105, -20.546 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 849 }, { "altloc": "", "atom_name": "N19", "chain": "C", "coordinates_angstrom": [ -19.646, -24.385, -9.11 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 850 }, { "altloc": "", "atom_name": "N20", "chain": "C", "coordinates_angstrom": [ -18.306, -26.186, -10.727 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 851 }, { "altloc": "", "atom_name": "C21", "chain": "C", "coordinates_angstrom": [ -18.281, -28.023, -7.505 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 852 }, { "altloc": "", "atom_name": "C22", "chain": "C", "coordinates_angstrom": [ -19.045, -27.165, -6.688 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 853 }, { "altloc": "", "atom_name": "C23", "chain": "C", "coordinates_angstrom": [ -19.524, -25.96, -7.232 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 854 }, { "altloc": "", "atom_name": "C24", "chain": "C", "coordinates_angstrom": [ -19.248, -25.63, -8.556 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 855 }, { "altloc": "", "atom_name": "C25", "chain": "C", "coordinates_angstrom": [ -18.504, -26.508, -9.364 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 856 }, { "altloc": "", "atom_name": "C26", "chain": "C", "coordinates_angstrom": [ -18.011, -27.698, -8.83 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 857 }, { "altloc": "", "atom_name": "C28", "chain": "C", "coordinates_angstrom": [ -20.17, -19.338, -8.758 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 859 }, { "altloc": "", "atom_name": "C30", "chain": "C", "coordinates_angstrom": [ -23.247, -21.737, -11.911 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 861 }, { "altloc": "", "atom_name": "C31", "chain": "C", "coordinates_angstrom": [ -20.996, -17.411, -13.398 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 862 }, { "altloc": "", "atom_name": "C32", "chain": "C", "coordinates_angstrom": [ -14.233, -24.426, -13.006 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 863 }, { "altloc": "", "atom_name": "C33", "chain": "C", "coordinates_angstrom": [ -12.998, -25.281, -13.337 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 864 }, { "altloc": "", "atom_name": "C34", "chain": "C", "coordinates_angstrom": [ -15.122, -21.949, -17.358 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 865 }, { "altloc": "", "atom_name": "C35", "chain": "C", "coordinates_angstrom": [ -13.999, -22.438, -18.282 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 866 }, { "altloc": "", "atom_name": "C36", "chain": "C", "coordinates_angstrom": [ -17.909, -26.05, -16.157 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 867 }, { "altloc": "", "atom_name": "C37", "chain": "C", "coordinates_angstrom": [ -17.278, -27.195, -16.965 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 868 }, { "altloc": "", "atom_name": "C38", "chain": "C", "coordinates_angstrom": [ -19.327, -27.508, -5.294 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 869 }, { "altloc": "", "atom_name": "C39", "chain": "C", "coordinates_angstrom": [ -23.069, -17.716, -21.247 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 870 }, { "altloc": "", "atom_name": "O40", "chain": "C", "coordinates_angstrom": [ -19.92, -26.826, -4.487 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 871 }, { "altloc": "", "atom_name": "O41", "chain": "C", "coordinates_angstrom": [ -22.789, -17.094, -22.249 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 872 }, { "altloc": "", "atom_name": "C42", "chain": "C", "coordinates_angstrom": [ -13.655, -22.203, -14.844 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 873 }, { "altloc": "", "atom_name": "C43", "chain": "C", "coordinates_angstrom": [ -17.197, -23.905, -18.071 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 874 }, { "altloc": "", "atom_name": "C44", "chain": "C", "coordinates_angstrom": [ -19.688, -17.253, -10.735 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 875 }, { "altloc": "", "atom_name": "C45", "chain": "C", "coordinates_angstrom": [ -23.001, -19.577, -13.87 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 876 }, { "altloc": "", "atom_name": "C46", "chain": "C", "coordinates_angstrom": [ -17.356, -17.044, -11.474 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 877 }, { "altloc": "", "atom_name": "C47", "chain": "C", "coordinates_angstrom": [ -20.793, -23.703, -8.863 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 878 }, { "altloc": "", "atom_name": "C48", "chain": "C", "coordinates_angstrom": [ -22.205, -19.415, -16.165 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 879 }, { "altloc": "", "atom_name": "N49", "chain": "C", "coordinates_angstrom": [ -18.38, -17.803, -11.042 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 880 }, { "altloc": "", "atom_name": "N50", "chain": "C", "coordinates_angstrom": [ -20.881, -22.572, -9.592 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 881 }, { "altloc": "", "atom_name": "N51", "chain": "C", "coordinates_angstrom": [ -22.145, -20.016, -14.957 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 882 }, { "altloc": "", "atom_name": "O52", "chain": "C", "coordinates_angstrom": [ -17.494, -15.879, -11.816 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 883 }, { "altloc": "", "atom_name": "O53", "chain": "C", "coordinates_angstrom": [ -21.672, -24.078, -8.107 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 884 }, { "altloc": "", "atom_name": "O54", "chain": "C", "coordinates_angstrom": [ -22.61, -18.271, -16.319 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 885 }, { "altloc": "", "atom_name": "C55", "chain": "C", "coordinates_angstrom": [ -14.008, -19.918, -14.041 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 886 }, { "altloc": "", "atom_name": "C56", "chain": "C", "coordinates_angstrom": [ -17.15, -26.328, -11.418 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 887 }, { "altloc": "", "atom_name": "C57", "chain": "C", "coordinates_angstrom": [ -18.569, -22.015, -18.826 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 888 }, { "altloc": "", "atom_name": "N58", "chain": "C", "coordinates_angstrom": [ -14.338, -21.224, -14.015 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 889 }, { "altloc": "", "atom_name": "N59", "chain": "C", "coordinates_angstrom": [ -17.27, -25.955, -12.711 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 890 }, { "altloc": "", "atom_name": "N60", "chain": "C", "coordinates_angstrom": [ -18.251, -22.92, -17.878 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 891 }, { "altloc": "", "atom_name": "O61", "chain": "C", "coordinates_angstrom": [ -13.511, -19.371, -15.013 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 892 }, { "altloc": "", "atom_name": "O62", "chain": "C", "coordinates_angstrom": [ -16.108, -26.736, -10.926 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 893 }, { "altloc": "", "atom_name": "O63", "chain": "C", "coordinates_angstrom": [ -17.845, -21.736, -19.782 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 894 }, { "altloc": "", "atom_name": "C64", "chain": "C", "coordinates_angstrom": [ -16.473, -24.016, -16.719 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 895 }, { "altloc": "", "atom_name": "C65", "chain": "C", "coordinates_angstrom": [ -15.464, -23.091, -16.394 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 896 }, { "altloc": "", "atom_name": "C66", "chain": "C", "coordinates_angstrom": [ -14.751, -23.216, -15.19 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 897 }, { "altloc": "", "atom_name": "C67", "chain": "C", "coordinates_angstrom": [ -15.042, -24.271, -14.308 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 898 }, { "altloc": "", "atom_name": "C68", "chain": "C", "coordinates_angstrom": [ -16.047, -25.201, -14.632 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 899 }, { "altloc": "", "atom_name": "C69", "chain": "C", "coordinates_angstrom": [ -16.786, -25.056, -15.822 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 900 }, { "altloc": "", "atom_name": "C70", "chain": "C", "coordinates_angstrom": [ -22.18, -19.542, -12.571 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 901 }, { "altloc": "", "atom_name": "C71", "chain": "C", "coordinates_angstrom": [ -21.284, -18.474, -12.321 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 902 }, { "altloc": "", "atom_name": "C72", "chain": "C", "coordinates_angstrom": [ -20.646, -18.407, -11.057 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 903 }, { "altloc": "", "atom_name": "C73", "chain": "C", "coordinates_angstrom": [ -20.854, -19.412, -10.091 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 904 }, { "altloc": "", "atom_name": "C74", "chain": "C", "coordinates_angstrom": [ -21.708, -20.493, -10.371 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 905 }, { "altloc": "", "atom_name": "C75", "chain": "C", "coordinates_angstrom": [ -22.36, -20.564, -11.617 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 906 }, { "altloc": "", "atom_name": "O76", "chain": "C", "coordinates_angstrom": [ -18.937, -28.645, -4.769 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 907 }, { "altloc": "", "atom_name": "O77", "chain": "C", "coordinates_angstrom": [ -24.3, -17.493, -20.86 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 908 }, { "altloc": "", "atom_name": "C78", "chain": "C", "coordinates_angstrom": [ -12.821, -14.144, -11.0 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 909 }, { "altloc": "", "atom_name": "O79", "chain": "C", "coordinates_angstrom": [ -11.716, -13.647, -11.08 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 910 }, { "altloc": "", "atom_name": "O80", "chain": "C", "coordinates_angstrom": [ -13.672, -13.356, -10.386 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 911 }, { "altloc": "", "atom_name": "C232", "chain": "D", "coordinates_angstrom": [ -18.193, -21.056, -14.316 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 972 }, { "altloc": "", "atom_name": "C233", "chain": "D", "coordinates_angstrom": [ -18.089, -21.11, -12.777 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 973 }, { "altloc": "", "atom_name": "C234", "chain": "D", "coordinates_angstrom": [ -18.311, -22.562, -12.308 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 974 }, { "altloc": "", "atom_name": "C235", "chain": "D", "coordinates_angstrom": [ -19.678, -23.062, -12.841 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 975 }, { "altloc": "", "atom_name": "C236", "chain": "D", "coordinates_angstrom": [ -19.651, -22.98, -14.384 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 976 }, { "altloc": "", "atom_name": "O237", "chain": "D", "coordinates_angstrom": [ -19.427, -21.599, -14.731 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 977 }, { "altloc": "", "atom_name": "O238", "chain": "D", "coordinates_angstrom": [ -16.823, -20.577, -12.342 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 978 }, { "altloc": "", "atom_name": "O239", "chain": "D", "coordinates_angstrom": [ -18.271, -22.578, -10.885 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 979 }, { "altloc": "", "atom_name": "O240", "chain": "D", "coordinates_angstrom": [ -19.975, -24.387, -12.402 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 980 }, { "altloc": "", "atom_name": "C241", "chain": "D", "coordinates_angstrom": [ -20.978, -23.401, -15.039 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 981 }, { "altloc": "", "atom_name": "O242", "chain": "D", "coordinates_angstrom": [ -20.988, -23.122, -16.441 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 982 }, { "altloc": "", "atom_name": "O", "chain": "D", "coordinates_angstrom": [ -18.177, -19.71, -14.724 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "BGL", "residue_number": 1, "serial": 983 } ], "coordinate_candidate": "research/structures/nnc2215-open-source-corrected-candidate.pdb", "coordinate_candidate_sha256": "2ee2d8cb8479c1a881704725c13462a84134b6f47313fe2d78d5f8382decdccc", "coordinate_inventory": { "candidate_heavy_atom_count": 519, "mapped_element_counts": { "C": 325, "N": 79, "O": 97, "S": 6 }, "mapped_graph_heavy_atom_count": 507, "missing_graph_heavy_atoms": [], "other_extra_heavy_atoms": [], "unlinked_extra_component": { "adjacent_to_mapped_graph": false, "atom_serials": [ 972, 973, 974, 975, 976, 977, 978, 979, 980, 981, 982, 983 ], "heavy_atom_count": 12, "residue_identities": [ [ "D", 1, "", "BGL" ] ], "residue_name": "BGL" } }, "hydrogen_record_context": { "lyx_hydrogen_neighbor_differences_resolved": false, "pdb_hydrogens_mapped": false, "pheB1_hydrogen_ownership_resolved": false, "source_audit": "research/data/nnc2215-attachment-boundary-audit.json" }, "mapping_count": 16, "mappings": [ { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_01", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 872, "54": 908, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 910, "7": 902, "70": 911, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 502, "8": 901, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 906, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4069, 1.4086, 1.5367, 1.5369, 1.4083, 1.4071, 1.5407, 1.5381, 1.4056, 1.532, 1.4533, 1.3473, 1.2211, 1.3584, 1.4136, 1.3946, 1.3924, 1.4087, 1.4642, 1.2143, 1.3123, 1.4062, 1.3924, 1.4227, 1.358, 1.222, 1.3458, 1.4518, 1.534, 1.4175, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4163, 1.4096, 1.4997, 1.4081, 1.4058, 1.5001, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.2116, 1.3117, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.5371, 1.4516, 1.3506, 1.2233, 1.3537, 1.4269, 1.4078, 1.3975, 1.3907, 1.4077, 1.4604, 1.2121, 1.3095, 1.4057, 1.4119, 1.3497, 1.2312, 1.3486, 1.4555, 1.4049, 1.4083, 1.4094, 1.3921, 1.3937, 1.5377, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 2, "out_of_range_edge_ids": [ "bond_0010", "bond_0068" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_01", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 910, 911, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 872, 908, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_02", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 872, "54": 908, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 911, "7": 902, "70": 910, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 502, "8": 901, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 906, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4069, 1.4086, 1.5367, 1.5369, 1.4083, 1.4071, 1.5407, 1.5381, 1.4056, 1.532, 1.4533, 1.3473, 1.2211, 1.3584, 1.4136, 1.3946, 1.3924, 1.4087, 1.4642, 1.3123, 1.2143, 1.4062, 1.3924, 1.4227, 1.358, 1.222, 1.3458, 1.4518, 1.534, 1.4175, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4163, 1.4096, 1.4997, 1.4081, 1.4058, 1.5001, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.2116, 1.3117, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.5371, 1.4516, 1.3506, 1.2233, 1.3537, 1.4269, 1.4078, 1.3975, 1.3907, 1.4077, 1.4604, 1.2121, 1.3095, 1.4057, 1.4119, 1.3497, 1.2312, 1.3486, 1.4555, 1.4049, 1.4083, 1.4094, 1.3921, 1.3937, 1.5377, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 3, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0448" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_02", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 911, 910, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 872, 908, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_03", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 872, "54": 908, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 910, "7": 902, "70": 911, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 502, "8": 901, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 906, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4069, 1.4086, 1.5367, 1.5369, 1.4083, 1.4071, 1.5407, 1.5381, 1.4056, 1.532, 1.4533, 1.3473, 1.2211, 1.3584, 1.4136, 1.3946, 1.3924, 1.4087, 1.4642, 1.2143, 1.3123, 1.4062, 1.3924, 1.4227, 1.358, 1.222, 1.3458, 1.4518, 1.534, 1.4175, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4163, 1.4096, 1.4997, 1.4081, 1.4058, 1.5001, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.3117, 1.2116, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.5371, 1.4516, 1.3506, 1.2233, 1.3537, 1.4269, 1.4078, 1.3975, 1.3907, 1.4077, 1.4604, 1.2121, 1.3095, 1.4057, 1.4119, 1.3497, 1.2312, 1.3486, 1.4555, 1.4049, 1.4083, 1.4094, 1.3921, 1.3937, 1.5377, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 3, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0490" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_03", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 910, 911, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 872, 908, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_04", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 872, "54": 908, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 911, "7": 902, "70": 910, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 502, "8": 901, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 906, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4069, 1.4086, 1.5367, 1.5369, 1.4083, 1.4071, 1.5407, 1.5381, 1.4056, 1.532, 1.4533, 1.3473, 1.2211, 1.3584, 1.4136, 1.3946, 1.3924, 1.4087, 1.4642, 1.3123, 1.2143, 1.4062, 1.3924, 1.4227, 1.358, 1.222, 1.3458, 1.4518, 1.534, 1.4175, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4163, 1.4096, 1.4997, 1.4081, 1.4058, 1.5001, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.3117, 1.2116, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.5371, 1.4516, 1.3506, 1.2233, 1.3537, 1.4269, 1.4078, 1.3975, 1.3907, 1.4077, 1.4604, 1.2121, 1.3095, 1.4057, 1.4119, 1.3497, 1.2312, 1.3486, 1.4555, 1.4049, 1.4083, 1.4094, 1.3921, 1.3937, 1.5377, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0448", "bond_0490" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_04", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 911, 910, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 872, 908, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_05", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 908, "54": 872, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 910, "7": 902, "70": 911, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 502, "8": 901, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 906, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4069, 1.4086, 1.5367, 1.5369, 1.4083, 1.4071, 1.5407, 1.5381, 1.4056, 1.532, 1.4533, 1.3473, 1.2211, 1.3584, 1.4136, 1.3946, 1.3924, 1.4087, 1.4642, 1.2143, 1.3123, 1.4062, 1.3924, 1.4227, 1.358, 1.222, 1.3458, 1.4518, 1.534, 1.4175, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4163, 1.4096, 1.4997, 1.4081, 1.4058, 1.5001, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.2116, 1.3117, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.5371, 1.4516, 1.3506, 1.2233, 1.3537, 1.4269, 1.4078, 1.3975, 1.3907, 1.4077, 1.4604, 1.3095, 1.2121, 1.4057, 1.4119, 1.3497, 1.2312, 1.3486, 1.4555, 1.4049, 1.4083, 1.4094, 1.3921, 1.3937, 1.5377, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 3, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_05", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 910, 911, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 908, 872, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_06", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 908, "54": 872, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 911, "7": 902, "70": 910, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 502, "8": 901, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 906, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4069, 1.4086, 1.5367, 1.5369, 1.4083, 1.4071, 1.5407, 1.5381, 1.4056, 1.532, 1.4533, 1.3473, 1.2211, 1.3584, 1.4136, 1.3946, 1.3924, 1.4087, 1.4642, 1.3123, 1.2143, 1.4062, 1.3924, 1.4227, 1.358, 1.222, 1.3458, 1.4518, 1.534, 1.4175, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4163, 1.4096, 1.4997, 1.4081, 1.4058, 1.5001, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.2116, 1.3117, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.5371, 1.4516, 1.3506, 1.2233, 1.3537, 1.4269, 1.4078, 1.3975, 1.3907, 1.4077, 1.4604, 1.3095, 1.2121, 1.4057, 1.4119, 1.3497, 1.2312, 1.3486, 1.4555, 1.4049, 1.4083, 1.4094, 1.3921, 1.3937, 1.5377, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0448", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_06", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 911, 910, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 908, 872, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_07", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 908, "54": 872, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 910, "7": 902, "70": 911, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 502, "8": 901, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 906, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4069, 1.4086, 1.5367, 1.5369, 1.4083, 1.4071, 1.5407, 1.5381, 1.4056, 1.532, 1.4533, 1.3473, 1.2211, 1.3584, 1.4136, 1.3946, 1.3924, 1.4087, 1.4642, 1.2143, 1.3123, 1.4062, 1.3924, 1.4227, 1.358, 1.222, 1.3458, 1.4518, 1.534, 1.4175, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4163, 1.4096, 1.4997, 1.4081, 1.4058, 1.5001, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.3117, 1.2116, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.5371, 1.4516, 1.3506, 1.2233, 1.3537, 1.4269, 1.4078, 1.3975, 1.3907, 1.4077, 1.4604, 1.3095, 1.2121, 1.4057, 1.4119, 1.3497, 1.2312, 1.3486, 1.4555, 1.4049, 1.4083, 1.4094, 1.3921, 1.3937, 1.5377, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0490", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_07", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 910, 911, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 908, 872, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_08", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 908, "54": 872, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 911, "7": 902, "70": 910, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 502, "8": 901, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 906, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4069, 1.4086, 1.5367, 1.5369, 1.4083, 1.4071, 1.5407, 1.5381, 1.4056, 1.532, 1.4533, 1.3473, 1.2211, 1.3584, 1.4136, 1.3946, 1.3924, 1.4087, 1.4642, 1.3123, 1.2143, 1.4062, 1.3924, 1.4227, 1.358, 1.222, 1.3458, 1.4518, 1.534, 1.4175, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4163, 1.4096, 1.4997, 1.4081, 1.4058, 1.5001, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.3117, 1.2116, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.5371, 1.4516, 1.3506, 1.2233, 1.3537, 1.4269, 1.4078, 1.3975, 1.3907, 1.4077, 1.4604, 1.3095, 1.2121, 1.4057, 1.4119, 1.3497, 1.2312, 1.3486, 1.4555, 1.4049, 1.4083, 1.4094, 1.3921, 1.3937, 1.5377, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 5, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0448", "bond_0490", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_08", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 911, 910, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 908, 872, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_09", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 910, "54": 911, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 872, "7": 902, "70": 908, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 502, "8": 903, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 904, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4049, 1.4056, 1.5407, 1.5381, 1.4071, 1.4083, 1.5367, 1.5369, 1.4086, 1.5377, 1.4555, 1.3486, 1.2312, 1.3497, 1.4119, 1.3975, 1.3907, 1.4077, 1.4604, 1.2121, 1.3095, 1.4057, 1.3937, 1.4269, 1.3537, 1.2233, 1.3506, 1.4516, 1.5371, 1.4163, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4175, 1.4094, 1.5001, 1.4058, 1.4081, 1.4997, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.2116, 1.3117, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.534, 1.4518, 1.3458, 1.222, 1.358, 1.4227, 1.4083, 1.3946, 1.3924, 1.4087, 1.4642, 1.2143, 1.3123, 1.4062, 1.4136, 1.3584, 1.2211, 1.3473, 1.4533, 1.4069, 1.4078, 1.4096, 1.3921, 1.3924, 1.532, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 2, "out_of_range_edge_ids": [ "bond_0010", "bond_0068" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_09", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 872, 908, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 910, 911, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_10", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 910, "54": 911, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 908, "7": 902, "70": 872, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 502, "8": 903, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 904, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4049, 1.4056, 1.5407, 1.5381, 1.4071, 1.4083, 1.5367, 1.5369, 1.4086, 1.5377, 1.4555, 1.3486, 1.2312, 1.3497, 1.4119, 1.3975, 1.3907, 1.4077, 1.4604, 1.3095, 1.2121, 1.4057, 1.3937, 1.4269, 1.3537, 1.2233, 1.3506, 1.4516, 1.5371, 1.4163, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4175, 1.4094, 1.5001, 1.4058, 1.4081, 1.4997, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.2116, 1.3117, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.534, 1.4518, 1.3458, 1.222, 1.358, 1.4227, 1.4083, 1.3946, 1.3924, 1.4087, 1.4642, 1.2143, 1.3123, 1.4062, 1.4136, 1.3584, 1.2211, 1.3473, 1.4533, 1.4069, 1.4078, 1.4096, 1.3921, 1.3924, 1.532, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 3, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0448" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_10", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 908, 872, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 910, 911, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_11", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 910, "54": 911, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 872, "7": 902, "70": 908, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 502, "8": 903, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 904, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4049, 1.4056, 1.5407, 1.5381, 1.4071, 1.4083, 1.5367, 1.5369, 1.4086, 1.5377, 1.4555, 1.3486, 1.2312, 1.3497, 1.4119, 1.3975, 1.3907, 1.4077, 1.4604, 1.2121, 1.3095, 1.4057, 1.3937, 1.4269, 1.3537, 1.2233, 1.3506, 1.4516, 1.5371, 1.4163, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4175, 1.4094, 1.5001, 1.4058, 1.4081, 1.4997, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.3117, 1.2116, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.534, 1.4518, 1.3458, 1.222, 1.358, 1.4227, 1.4083, 1.3946, 1.3924, 1.4087, 1.4642, 1.2143, 1.3123, 1.4062, 1.4136, 1.3584, 1.2211, 1.3473, 1.4533, 1.4069, 1.4078, 1.4096, 1.3921, 1.3924, 1.532, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 3, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0490" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_11", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 872, 908, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 910, 911, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_12", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 910, "54": 911, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 908, "7": 902, "70": 872, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 502, "8": 903, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 904, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4049, 1.4056, 1.5407, 1.5381, 1.4071, 1.4083, 1.5367, 1.5369, 1.4086, 1.5377, 1.4555, 1.3486, 1.2312, 1.3497, 1.4119, 1.3975, 1.3907, 1.4077, 1.4604, 1.3095, 1.2121, 1.4057, 1.3937, 1.4269, 1.3537, 1.2233, 1.3506, 1.4516, 1.5371, 1.4163, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4175, 1.4094, 1.5001, 1.4058, 1.4081, 1.4997, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.3117, 1.2116, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.534, 1.4518, 1.3458, 1.222, 1.358, 1.4227, 1.4083, 1.3946, 1.3924, 1.4087, 1.4642, 1.2143, 1.3123, 1.4062, 1.4136, 1.3584, 1.2211, 1.3473, 1.4533, 1.4069, 1.4078, 1.4096, 1.3921, 1.3924, 1.532, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0448", "bond_0490" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_12", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 908, 872, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 910, 911, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_13", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 911, "54": 910, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 872, "7": 902, "70": 908, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 502, "8": 903, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 904, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4049, 1.4056, 1.5407, 1.5381, 1.4071, 1.4083, 1.5367, 1.5369, 1.4086, 1.5377, 1.4555, 1.3486, 1.2312, 1.3497, 1.4119, 1.3975, 1.3907, 1.4077, 1.4604, 1.2121, 1.3095, 1.4057, 1.3937, 1.4269, 1.3537, 1.2233, 1.3506, 1.4516, 1.5371, 1.4163, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4175, 1.4094, 1.5001, 1.4058, 1.4081, 1.4997, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.2116, 1.3117, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.534, 1.4518, 1.3458, 1.222, 1.358, 1.4227, 1.4083, 1.3946, 1.3924, 1.4087, 1.4642, 1.3123, 1.2143, 1.4062, 1.4136, 1.3584, 1.2211, 1.3473, 1.4533, 1.4069, 1.4078, 1.4096, 1.3921, 1.3924, 1.532, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 3, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_13", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 872, 908, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 911, 910, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_14", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 911, "54": 910, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 908, "7": 902, "70": 872, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 502, "8": 903, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 904, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4049, 1.4056, 1.5407, 1.5381, 1.4071, 1.4083, 1.5367, 1.5369, 1.4086, 1.5377, 1.4555, 1.3486, 1.2312, 1.3497, 1.4119, 1.3975, 1.3907, 1.4077, 1.4604, 1.3095, 1.2121, 1.4057, 1.3937, 1.4269, 1.3537, 1.2233, 1.3506, 1.4516, 1.5371, 1.4163, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4175, 1.4094, 1.5001, 1.4058, 1.4081, 1.4997, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.2116, 1.3117, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.534, 1.4518, 1.3458, 1.222, 1.358, 1.4227, 1.4083, 1.3946, 1.3924, 1.4087, 1.4642, 1.3123, 1.2143, 1.4062, 1.4136, 1.3584, 1.2211, 1.3473, 1.4533, 1.4069, 1.4078, 1.4096, 1.3921, 1.3924, 1.532, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0448", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_14", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 908, 872, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 911, 910, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_15", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 911, "54": 910, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 872, "7": 902, "70": 908, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 502, "8": 903, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 904, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4049, 1.4056, 1.5407, 1.5381, 1.4071, 1.4083, 1.5367, 1.5369, 1.4086, 1.5377, 1.4555, 1.3486, 1.2312, 1.3497, 1.4119, 1.3975, 1.3907, 1.4077, 1.4604, 1.2121, 1.3095, 1.4057, 1.3937, 1.4269, 1.3537, 1.2233, 1.3506, 1.4516, 1.5371, 1.4163, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4175, 1.4094, 1.5001, 1.4058, 1.4081, 1.4997, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.3117, 1.2116, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.534, 1.4518, 1.3458, 1.222, 1.358, 1.4227, 1.4083, 1.3946, 1.3924, 1.4087, 1.4642, 1.3123, 1.2143, 1.4062, 1.4136, 1.3584, 1.2211, 1.3473, 1.4533, 1.4069, 1.4078, 1.4096, 1.3921, 1.3924, 1.532, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0490", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_15", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 872, 908, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 911, 910, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 37, "10": 12, "11": 8, "12": 13, "13": 9, "14": 14, "15": 10, "16": 15, "17": 11, "18": 16, "19": 17, "2": 3, "3": 6, "4": 4, "5": 5, "6": 18, "7": 1, "8": 2, "9": 7 }, "b29_mapping_id": "exact_mapping_16", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 911, "54": 910, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 908, "7": 902, "70": 872, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 502, "8": 903, "80": 501, "81": 496, "82": 495, "83": 494, "84": 497, "85": 498, "86": 505, "87": 506, "88": 499, "89": 500, "9": 904, "90": 503, "91": 504, "92": 480 }, "bond_distance_observations_angstrom": [ 1.4497, 1.5124, 1.2278, 1.4566, 1.5253, 1.2354, 1.5421, 1.5215, 1.51, 3.0291, 1.3298, 1.458, 1.5198, 1.2373, 1.538, 1.5127, 1.5086, 1.3343, 1.456, 1.519, 1.2341, 1.5278, 1.5216, 1.5159, 1.2468, 1.2474, 1.3312, 1.4562, 1.5201, 1.233, 1.5272, 1.5079, 1.5129, 1.2294, 1.3255, 1.3314, 1.4556, 1.5221, 1.2331, 1.5283, 1.7985, 1.3304, 1.4573, 1.5178, 1.2358, 1.5317, 1.8135, 1.3288, 1.4595, 1.5274, 1.2339, 1.5296, 1.432, 1.5143, 1.3302, 1.4556, 1.5278, 1.2312, 1.5254, 1.4145, 1.3281, 1.46, 1.521, 1.2366, 1.5328, 1.5258, 1.5133, 3.062, 1.3291, 1.4531, 1.519, 1.2339, 1.5288, 1.7976, 1.33, 1.4495, 1.5253, 1.2316, 1.5237, 1.4153, 1.3249, 1.454, 1.5205, 1.2355, 1.5257, 1.5246, 1.4895, 1.4956, 1.3288, 1.4551, 1.5387, 1.2305, 1.5286, 1.5105, 1.3873, 1.3822, 1.3808, 1.377, 1.3849, 1.3908, 1.3763, 1.331, 1.4666, 1.5329, 1.2278, 1.5502, 1.5385, 1.5206, 1.2254, 1.3259, 1.3482, 1.4612, 1.5196, 1.2328, 1.525, 1.5243, 1.506, 1.496, 1.3411, 1.4552, 1.5245, 1.2349, 1.5305, 1.5235, 1.5134, 1.247, 1.2481, 1.3315, 1.457, 1.5203, 1.2335, 1.5241, 1.506, 1.2275, 1.3251, 1.3337, 1.4578, 1.5197, 1.2312, 1.522, 1.5018, 1.3818, 1.3776, 1.3726, 1.3742, 1.3751, 1.3842, 1.3746, 1.3281, 1.4549, 1.5189, 1.2319, 1.5167, 1.7904, 1.3287, 1.459, 1.523, 1.2319, 1.5237, 1.5011, 1.2272, 1.3242, 1.3274, 1.2505, 1.4593, 1.5413, 1.231, 1.5561, 1.5239, 1.4117, 1.4076, 1.4069, 1.4084, 1.4074, 1.4129, 1.4675, 1.5438, 1.2299, 1.5632, 1.542, 1.5442, 1.3412, 1.4543, 1.4952, 1.235, 1.5691, 1.5322, 1.2306, 1.3307, 1.3403, 1.4381, 1.52, 1.229, 1.5221, 1.5176, 1.5101, 1.2283, 1.3262, 1.326, 1.4503, 1.5196, 1.2246, 1.5219, 1.4945, 1.3537, 1.374, 1.3201, 1.3204, 1.3768, 1.328, 1.4577, 1.5192, 1.2338, 1.5222, 1.5194, 1.5035, 1.5051, 1.3262, 1.4538, 1.5201, 1.2328, 1.5277, 1.8144, 1.3274, 1.4575, 1.5197, 1.2409, 1.3306, 1.4583, 1.5191, 1.2394, 1.5237, 1.4138, 1.3366, 1.4562, 1.5212, 1.2368, 1.527, 1.495, 1.3545, 1.3733, 1.32, 1.3205, 1.3773, 1.335, 1.462, 1.5215, 1.2381, 1.5255, 1.5286, 1.5074, 1.5076, 1.3387, 1.4648, 1.5264, 1.2399, 1.5376, 1.5091, 1.4977, 1.3359, 1.4583, 1.5287, 1.2407, 1.5266, 1.5138, 1.5157, 1.2505, 1.2493, 1.3354, 1.4569, 1.5201, 1.2381, 1.5245, 1.3373, 1.4582, 1.5176, 1.23, 1.5237, 1.5158, 1.4963, 1.4984, 1.3385, 1.4617, 1.522, 1.2439, 1.522, 1.4979, 1.3821, 1.3675, 1.3721, 1.378, 1.368, 1.3864, 1.3716, 1.3362, 1.4634, 1.5188, 1.2374, 1.5228, 1.5092, 1.4941, 1.5031, 1.3386, 1.4604, 1.5216, 1.2344, 1.5337, 1.5056, 1.4941, 1.3332, 1.4532, 1.5196, 1.2322, 1.5231, 1.7934, 1.3278, 1.4455, 1.5122, 1.2342, 1.3152, 1.4542, 1.5228, 1.2345, 1.5337, 1.5144, 1.514, 1.2491, 1.2488, 1.3342, 1.4575, 1.5212, 1.2353, 1.5268, 1.5076, 1.5203, 1.4589, 1.3282, 1.3239, 1.3243, 1.3354, 1.4477, 1.5151, 1.2295, 1.3247, 1.4564, 1.5247, 1.2329, 1.5248, 1.4978, 1.3812, 1.3813, 1.3749, 1.3715, 1.3774, 1.383, 1.3312, 1.4579, 1.5209, 1.2357, 1.528, 1.502, 1.3828, 1.3794, 1.3758, 1.3789, 1.3805, 1.3834, 1.3313, 1.4566, 1.5297, 1.2285, 1.5224, 1.5006, 1.3884, 1.3789, 1.3773, 1.3846, 1.3789, 1.3875, 1.3753, 1.3272, 1.4564, 1.5409, 1.2292, 1.5599, 1.4172, 1.5428, 1.3322, 1.4724, 1.5463, 1.2349, 1.5435, 1.5219, 1.5289, 1.4685, 1.3556, 1.4536, 1.5337, 1.2554, 1.5496, 1.5398, 1.5306, 1.5369, 1.4545, 1.3334, 1.2481, 1.2287, 1.5366, 1.4336, 1.4318, 1.538, 1.4317, 1.4077, 1.5354, 1.423, 1.5327, 1.4244, 1.5319, 1.421, 1.5461, 1.5349, 1.4284, 1.4384, 1.4086, 1.3358, 1.5331, 1.5343, 1.4049, 1.4056, 1.5407, 1.5381, 1.4071, 1.4083, 1.5367, 1.5369, 1.4086, 1.5377, 1.4555, 1.3486, 1.2312, 1.3497, 1.4119, 1.3975, 1.3907, 1.4077, 1.4604, 1.3095, 1.2121, 1.4057, 1.3937, 1.4269, 1.3537, 1.2233, 1.3506, 1.4516, 1.5371, 1.4163, 1.5404, 1.5611, 1.5506, 1.4524, 1.3564, 1.2932, 1.389, 1.4959, 1.5369, 1.5331, 1.417, 1.3321, 1.2297, 1.3716, 1.4175, 1.4094, 1.5001, 1.4058, 1.4081, 1.4997, 1.5411, 1.457, 1.3485, 1.2185, 1.3571, 1.4196, 1.4062, 1.3944, 1.3907, 1.4097, 1.463, 1.3117, 1.2116, 1.4062, 1.4144, 1.3542, 1.2224, 1.3511, 1.4604, 1.534, 1.4518, 1.3458, 1.222, 1.358, 1.4227, 1.4083, 1.3946, 1.3924, 1.4087, 1.4642, 1.3123, 1.2143, 1.4062, 1.4136, 1.3584, 1.2211, 1.3473, 1.4533, 1.4069, 1.4078, 1.4096, 1.3921, 1.3924, 1.532, 1.5369, 1.383, 1.3772, 2.0309, 2.0359, 2.0214 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 5, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0448", "bond_0490", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_16", "pdb_serial_by_graph_atom_index": [ 519, 520, 521, 522, 527, 528, 529, 530, 531, 532, 533, 534, 546, 547, 548, 549, 550, 551, 552, 562, 563, 564, 565, 566, 567, 568, 569, 570, 577, 578, 579, 580, 581, 582, 583, 584, 585, 594, 595, 596, 597, 598, 599, 604, 605, 606, 607, 608, 609, 614, 615, 616, 617, 618, 619, 620, 628, 629, 630, 631, 632, 633, 639, 640, 641, 642, 643, 644, 645, 646, 658, 659, 660, 661, 662, 663, 668, 669, 670, 671, 672, 673, 679, 680, 681, 682, 683, 684, 685, 686, 698, 699, 700, 701, 702, 703, 704, 705, 706, 707, 708, 709, 719, 720, 721, 722, 723, 724, 725, 726, 727, 736, 737, 738, 739, 740, 741, 742, 743, 755, 756, 757, 758, 759, 760, 761, 762, 763, 770, 771, 772, 773, 774, 775, 776, 777, 784, 785, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 805, 806, 807, 808, 809, 810, 815, 816, 817, 818, 819, 820, 821, 822, 830, 37, 38, 39, 40, 41, 42, 44, 43, 46, 45, 47, 57, 58, 59, 60, 61, 62, 63, 73, 74, 75, 76, 77, 78, 79, 80, 87, 88, 89, 90, 91, 92, 93, 94, 95, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 121, 122, 123, 124, 125, 126, 127, 128, 140, 141, 142, 143, 144, 145, 150, 151, 152, 153, 157, 158, 159, 160, 161, 162, 168, 169, 170, 171, 172, 173, 174, 175, 176, 177, 185, 186, 187, 188, 189, 190, 191, 192, 204, 205, 206, 207, 208, 209, 210, 220, 221, 222, 223, 224, 225, 226, 227, 228, 235, 236, 237, 238, 239, 245, 246, 247, 248, 249, 250, 251, 252, 264, 265, 266, 267, 268, 269, 270, 271, 272, 273, 274, 275, 285, 286, 287, 288, 289, 290, 291, 292, 304, 305, 306, 307, 308, 309, 310, 320, 321, 322, 323, 324, 325, 330, 331, 332, 333, 337, 338, 339, 340, 341, 342, 343, 344, 345, 352, 353, 354, 355, 356, 357, 358, 359, 360, 361, 362, 376, 377, 378, 379, 383, 384, 385, 386, 387, 388, 389, 390, 391, 392, 393, 403, 404, 405, 406, 407, 408, 409, 410, 411, 412, 413, 423, 424, 425, 426, 427, 428, 429, 430, 431, 432, 433, 434, 444, 445, 446, 447, 448, 449, 450, 458, 459, 460, 461, 462, 463, 464, 472, 473, 474, 475, 476, 477, 478, 479, 480, 481, 3, 6, 4, 5, 18, 1, 2, 7, 8, 13, 9, 14, 10, 15, 11, 16, 17, 12, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 908, 872, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 502, 501, 496, 495, 494, 499, 506, 505, 498, 504, 497, 503, 500, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 911, 910, 842, 836, 886, 892, 889, 873 ] } ], "protein_template_atom_count": 398, "state": "active_open" }, { "b1_conjugate_atom_count": 18, "b29_conjugate_atom_count": 91, "coordinate_atoms": [ { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -15.624, -0.555, -0.89 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 1, "serial": 1 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -14.899, 0.13, -1.963 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 1, "serial": 2 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -14.679, 1.564, -1.597 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 1, "serial": 3 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -14.595, 1.864, -0.421 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 1, "serial": 4 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -14.628, 2.452, -2.583 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 10 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -14.197, 3.84, -2.405 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 11 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -14.92, 4.674, -1.25 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 12 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -14.24, 5.55, -0.717 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 13 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -14.494, 4.592, -3.676 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 14 }, { "altloc": "", "atom_name": "CG1", "chain": "A", "coordinates_angstrom": [ -15.952, 4.795, -4.138 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 15 }, { "altloc": "", "atom_name": "CG2", "chain": "A", "coordinates_angstrom": [ -13.573, 4.188, -4.834 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 16 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -16.364, 6.245, -4.398 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 2, "serial": 17 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -16.166, 4.365, -0.927 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 29 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -16.915, 5.056, 0.078 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 30 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -16.312, 4.759, 1.493 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 31 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -16.531, 5.525, 2.367 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 32 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -18.417, 4.708, -0.088 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 33 }, { "altloc": "", "atom_name": "CG1", "chain": "A", "coordinates_angstrom": [ -18.77, 5.184, -1.49 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 34 }, { "altloc": "", "atom_name": "CG2", "chain": "A", "coordinates_angstrom": [ -18.753, 3.206, 0.072 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 3, "serial": 35 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -15.463, 3.682, 1.634 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 45 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -14.64, 3.526, 2.785 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 46 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -13.364, 4.318, 2.81 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 47 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -12.544, 4.242, 3.749 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 48 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -14.26, 2.057, 2.719 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 49 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -15.451, 1.126, 2.568 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 50 }, { "altloc": "", "atom_name": "CD", "chain": "A", "coordinates_angstrom": [ -15.133, -0.34, 2.726 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 51 }, { "altloc": "", "atom_name": "OE1", "chain": "A", "coordinates_angstrom": [ -14.792, -0.9, 1.662 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 52 }, { "altloc": "", "atom_name": "OE2", "chain": "A", "coordinates_angstrom": [ -15.051, -0.873, 3.852 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 4, "serial": 53 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -13.0, 5.074, 1.683 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 60 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -11.597, 5.488, 1.519 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 61 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -11.393, 6.9, 0.967 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 62 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -10.571, 7.615, 1.531 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 63 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -10.855, 4.429, 0.683 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 64 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -9.345, 4.713, 0.664 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 65 }, { "altloc": "", "atom_name": "CD", "chain": "A", "coordinates_angstrom": [ -8.507, 3.632, -0.009 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 66 }, { "altloc": "", "atom_name": "NE2", "chain": "A", "coordinates_angstrom": [ -7.264, 3.928, -0.315 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 67 }, { "altloc": "", "atom_name": "OE1", "chain": "A", "coordinates_angstrom": [ -8.932, 2.511, -0.249 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 5, "serial": 68 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -12.11, 7.331, -0.086 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 77 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -11.697, 8.636, -0.706 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 78 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -11.885, 9.807, 0.213 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 79 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -11.019, 10.759, 0.103 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 80 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -12.457, 8.807, -2.015 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 81 }, { "altloc": "", "atom_name": "SG", "chain": "A", "coordinates_angstrom": [ -12.203, 7.549, -3.313 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 6, "serial": 82 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -12.972, 9.872, 1.012 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 87 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -13.139, 10.994, 1.991 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 88 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -12.681, 10.577, 3.403 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 89 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -12.302, 11.462, 4.168 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 90 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -14.601, 11.425, 1.926 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 91 }, { "altloc": "", "atom_name": "SG", "chain": "A", "coordinates_angstrom": [ -14.932, 13.015, 2.743 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 92 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -12.686, 9.306, 3.757 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 97 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -12.265, 8.813, 5.098 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 98 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -10.729, 8.885, 5.236 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 99 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -10.192, 8.966, 6.337 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 100 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -12.694, 7.319, 5.244 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 101 }, { "altloc": "", "atom_name": "CG2", "chain": "A", "coordinates_angstrom": [ -12.618, 6.855, 6.736 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 102 }, { "altloc": "", "atom_name": "OG1", "chain": "A", "coordinates_angstrom": [ -13.993, 7.196, 4.823 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 8, "serial": 103 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -10.022, 8.802, 4.103 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 111 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -8.573, 8.932, 3.925 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 112 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -8.326, 9.482, 2.503 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 113 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -8.955, 10.471, 2.128 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 114 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -7.915, 7.571, 4.205 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 115 }, { "altloc": "", "atom_name": "OG", "chain": "A", "coordinates_angstrom": [ -6.507, 7.654, 4.077 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 116 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -7.482, 8.842, 1.683 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 122 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -7.308, 9.131, 0.249 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 123 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -7.31, 7.845, -0.595 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 124 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -6.915, 6.778, -0.118 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 125 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -6.045, 9.983, -0.007 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 126 }, { "altloc": "", "atom_name": "CG1", "chain": "A", "coordinates_angstrom": [ -4.727, 9.205, 0.17 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 127 }, { "altloc": "", "atom_name": "CG2", "chain": "A", "coordinates_angstrom": [ -6.043, 11.252, 0.863 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 128 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -3.538, 10.012, -0.36 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ILE", "residue_number": 10, "serial": 129 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -7.692, 7.934, -1.872 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 141 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -7.863, 6.78, -2.764 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 142 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -7.067, 6.89, -4.077 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 143 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -6.76, 7.978, -4.561 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 144 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -9.362, 6.559, -2.993 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 145 }, { "altloc": "", "atom_name": "SG", "chain": "A", "coordinates_angstrom": [ -10.241, 7.858, -3.899 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 11, "serial": 146 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -6.695, 5.746, -4.653 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 151 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -6.101, 5.649, -5.991 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 152 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -7.199, 5.852, -7.021 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 153 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -8.209, 5.153, -6.933 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 154 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -5.518, 4.248, -6.169 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 155 }, { "altloc": "", "atom_name": "OG", "chain": "A", "coordinates_angstrom": [ -4.701, 4.129, -7.329 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 12, "serial": 156 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -7.003, 6.68, -8.057 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 162 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -8.141, 6.957, -8.944 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 163 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -8.621, 5.71, -9.738 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 164 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -9.791, 5.636, -10.087 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 165 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -7.939, 8.168, -9.872 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 166 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -7.796, 9.581, -9.257 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 167 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -7.245, 10.577, -10.282 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 168 }, { "altloc": "", "atom_name": "CD2", "chain": "A", "coordinates_angstrom": [ -9.12, 10.065, -8.63 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 13, "serial": 169 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -7.795, 4.666, -9.898 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 181 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -8.215, 3.361, -10.45 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 182 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -9.339, 2.657, -9.648 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 183 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -10.086, 1.862, -10.213 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 184 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -7.009, 2.406, -10.52 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 185 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -5.736, 2.897, -11.2 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 186 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -5.771, 3.492, -12.48 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 187 }, { "altloc": "", "atom_name": "CD2", "chain": "A", "coordinates_angstrom": [ -4.492, 2.64, -10.588 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 188 }, { "altloc": "", "atom_name": "CE1", "chain": "A", "coordinates_angstrom": [ -4.571, 3.847, -13.139 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 189 }, { "altloc": "", "atom_name": "CE2", "chain": "A", "coordinates_angstrom": [ -3.295, 2.976, -11.248 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 190 }, { "altloc": "", "atom_name": "CZ", "chain": "A", "coordinates_angstrom": [ -3.323, 3.579, -12.524 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 191 }, { "altloc": "", "atom_name": "OH", "chain": "A", "coordinates_angstrom": [ -2.127, 3.853, -13.124 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 14, "serial": 192 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -9.516, 2.961, -8.351 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 202 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -10.582, 2.376, -7.51 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 203 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -11.997, 2.782, -7.964 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 204 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -12.992, 2.228, -7.493 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 205 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -10.383, 2.795, -6.038 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 206 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -9.133, 2.186, -5.392 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 207 }, { "altloc": "", "atom_name": "CD", "chain": "A", "coordinates_angstrom": [ -8.926, 2.647, -3.953 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 208 }, { "altloc": "", "atom_name": "NE2", "chain": "A", "coordinates_angstrom": [ -9.638, 2.074, -3.006 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 209 }, { "altloc": "", "atom_name": "OE1", "chain": "A", "coordinates_angstrom": [ -8.108, 3.505, -3.658 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 15, "serial": 210 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -12.094, 3.79, -8.836 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 219 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -13.345, 4.372, -9.306 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 220 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -13.937, 3.522, -10.444 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 221 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -15.157, 3.333, -10.472 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 222 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -13.077, 5.849, -9.7 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 223 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -13.007, 6.84, -8.492 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 224 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -11.748, 6.658, -7.623 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 225 }, { "altloc": "", "atom_name": "CD2", "chain": "A", "coordinates_angstrom": [ -13.237, 8.377, -8.756 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 16, "serial": 226 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -13.086, 2.901, -11.287 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 238 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -13.542, 2.177, -12.489 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 239 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -14.495, 0.993, -12.116 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 240 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -15.323, 0.592, -12.995 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 241 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -12.434, 1.722, -13.416 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 242 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -11.169, 2.669, -13.598 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 243 }, { "altloc": "", "atom_name": "CD", "chain": "A", "coordinates_angstrom": [ -10.081, 2.055, -14.541 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 244 }, { "altloc": "", "atom_name": "OE1", "chain": "A", "coordinates_angstrom": [ -8.934, 2.574, -14.521 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 245 }, { "altloc": "", "atom_name": "OE2", "chain": "A", "coordinates_angstrom": [ -10.288, 1.167, -15.418 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 17, "serial": 246 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -14.346, 0.379, -10.935 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 253 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -15.128, -0.803, -10.533 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 254 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -16.602, -0.466, -10.256 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 255 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -17.434, -1.321, -10.284 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 256 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -14.467, -1.489, -9.313 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 257 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -12.946, -1.419, -9.236 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 258 }, { "altloc": "", "atom_name": "ND2", "chain": "A", "coordinates_angstrom": [ -12.227, -1.803, -10.265 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 259 }, { "altloc": "", "atom_name": "OD1", "chain": "A", "coordinates_angstrom": [ -12.385, -1.014, -8.233 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 18, "serial": 260 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -16.802, 0.782, -9.861 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 267 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -18.117, 1.399, -9.617 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 268 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -18.843, 1.878, -10.898 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 269 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -19.993, 2.174, -10.788 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 270 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -17.931, 2.584, -8.614 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 271 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -17.834, 2.267, -7.079 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 272 }, { "altloc": "", "atom_name": "CD1", "chain": "A", "coordinates_angstrom": [ -16.682, 1.536, -6.608 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 273 }, { "altloc": "", "atom_name": "CD2", "chain": "A", "coordinates_angstrom": [ -18.791, 2.73, -6.171 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 274 }, { "altloc": "", "atom_name": "CE1", "chain": "A", "coordinates_angstrom": [ -16.662, 1.177, -5.24 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 275 }, { "altloc": "", "atom_name": "CE2", "chain": "A", "coordinates_angstrom": [ -18.683, 2.263, -4.83 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 276 }, { "altloc": "", "atom_name": "CZ", "chain": "A", "coordinates_angstrom": [ -17.629, 1.543, -4.329 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 277 }, { "altloc": "", "atom_name": "OH", "chain": "A", "coordinates_angstrom": [ -17.726, 1.146, -2.992 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 19, "serial": 278 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -18.2, 1.895, -12.055 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 288 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -18.718, 2.508, -13.289 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 289 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -19.771, 1.629, -13.958 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 290 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -19.523, 0.397, -13.987 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 291 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -17.666, 2.839, -14.28 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 292 }, { "altloc": "", "atom_name": "SG", "chain": "A", "coordinates_angstrom": [ -16.56, 4.205, -13.906 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 20, "serial": 293 }, { "altloc": "", "atom_name": "N", "chain": "A", "coordinates_angstrom": [ -20.845, 2.074, -14.588 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 298 }, { "altloc": "", "atom_name": "CA", "chain": "A", "coordinates_angstrom": [ -21.97, 1.179, -14.945 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 299 }, { "altloc": "", "atom_name": "C", "chain": "A", "coordinates_angstrom": [ -22.134, 1.049, -16.536 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 300 }, { "altloc": "", "atom_name": "O", "chain": "A", "coordinates_angstrom": [ -21.066, 0.807, -17.114 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 301 }, { "altloc": "", "atom_name": "CB", "chain": "A", "coordinates_angstrom": [ -23.343, 1.837, -14.381 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 302 }, { "altloc": "", "atom_name": "CG", "chain": "A", "coordinates_angstrom": [ -24.402, 0.784, -14.144 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 303 }, { "altloc": "", "atom_name": "ND2", "chain": "A", "coordinates_angstrom": [ -25.408, 1.092, -13.316 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 304 }, { "altloc": "", "atom_name": "OD1", "chain": "A", "coordinates_angstrom": [ -24.3, -0.285, -14.674 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 305 }, { "altloc": "", "atom_name": "OXT", "chain": "A", "coordinates_angstrom": [ -23.254, 1.28, -17.073 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 21, "serial": 306 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -2.413, 1.932, -1.956 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 314 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -1.741, 1.965, -0.678 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 315 }, { "altloc": "", "atom_name": "C2", "chain": "B", "coordinates_angstrom": [ -2.228, 4.336, -5.674 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 316 }, { "altloc": "", "atom_name": "C22", "chain": "B", "coordinates_angstrom": [ -2.645, 3.121, -4.819 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 317 }, { "altloc": "", "atom_name": "O223", "chain": "B", "coordinates_angstrom": [ -3.311, 3.483, -3.594 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 318 }, { "altloc": "", "atom_name": "O1", "chain": "B", "coordinates_angstrom": [ -2.641, 5.427, -5.356 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 319 }, { "altloc": "", "atom_name": "C232", "chain": "B", "coordinates_angstrom": [ -0.574, 1.144, -0.553 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 320 }, { "altloc": "", "atom_name": "C233", "chain": "B", "coordinates_angstrom": [ -0.141, 1.267, 0.925 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 321 }, { "altloc": "", "atom_name": "C234", "chain": "B", "coordinates_angstrom": [ 1.003, 0.266, 1.167 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 322 }, { "altloc": "", "atom_name": "C235", "chain": "B", "coordinates_angstrom": [ 0.509, -1.169, 0.851 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 323 }, { "altloc": "", "atom_name": "C236", "chain": "B", "coordinates_angstrom": [ 0.058, -1.208, -0.626 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 324 }, { "altloc": "", "atom_name": "O237", "chain": "B", "coordinates_angstrom": [ -1.001, -0.224, -0.769 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 325 }, { "altloc": "", "atom_name": "O238", "chain": "B", "coordinates_angstrom": [ 0.238, 2.626, 1.166 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 326 }, { "altloc": "", "atom_name": "O239", "chain": "B", "coordinates_angstrom": [ 1.407, 0.389, 2.527 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 327 }, { "altloc": "", "atom_name": "O240", "chain": "B", "coordinates_angstrom": [ 1.511, -2.152, 1.109 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 328 }, { "altloc": "", "atom_name": "C241", "chain": "B", "coordinates_angstrom": [ -0.508, -2.573, -1.054 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 329 }, { "altloc": "", "atom_name": "O242", "chain": "B", "coordinates_angstrom": [ -1.099, -2.516, -2.355 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 330 }, { "altloc": "", "atom_name": "C3", "chain": "B", "coordinates_angstrom": [ -2.507, 3.387, -2.416 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "PHX", "residue_number": 0, "serial": 331 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -1.515, 4.151, -6.8 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 351 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -0.991, 5.192, -7.726 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 352 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -1.687, 6.579, -7.808 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 353 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -2.907, 6.671, -7.836 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 354 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -0.69, 4.588, -9.107 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 355 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ 0.286, 5.395, -9.947 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 356 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -0.187, 6.219, -10.991 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 357 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ 1.666, 5.359, -9.655 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 358 }, { "altloc": "", "atom_name": "CE2", "chain": "B", "coordinates_angstrom": [ 0.713, 7.009, -11.73 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 359 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ 2.566, 6.15, -10.396 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 360 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ 2.09, 6.976, -11.433 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 1, "serial": 361 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -0.879, 7.648, -7.93 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 370 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -0.939, 8.956, -7.249 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 371 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -2.302, 9.289, -6.604 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 372 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -3.21, 9.805, -7.267 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 373 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -0.339, 10.145, -8.059 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 374 }, { "altloc": "", "atom_name": "CG1", "chain": "B", "coordinates_angstrom": [ 1.145, 9.875, -8.341 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 375 }, { "altloc": "", "atom_name": "CG2", "chain": "B", "coordinates_angstrom": [ -0.994, 10.581, -9.384 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 2, "serial": 376 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -2.439, 8.915, -5.324 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 386 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -3.687, 8.955, -4.573 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 387 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -4.209, 10.381, -4.399 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 388 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -3.428, 11.322, -4.248 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 389 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -3.505, 8.431, -3.141 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 390 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -3.144, 6.985, -2.955 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 391 }, { "altloc": "", "atom_name": "ND2", "chain": "B", "coordinates_angstrom": [ -4.118, 6.112, -2.749 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 392 }, { "altloc": "", "atom_name": "OD1", "chain": "B", "coordinates_angstrom": [ -1.974, 6.653, -2.972 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ASN", "residue_number": 3, "serial": 393 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -5.535, 10.518, -4.351 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 400 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -6.248, 11.772, -4.234 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 401 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -7.271, 11.695, -3.106 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 402 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -7.867, 10.648, -2.842 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 403 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -6.968, 12.122, -5.54 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 404 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -6.128, 12.005, -6.798 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 405 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -4.922, 13.017, -6.891 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 406 }, { "altloc": "", "atom_name": "NE2", "chain": "B", "coordinates_angstrom": [ -3.768, 12.618, -7.357 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 407 }, { "altloc": "", "atom_name": "OE1", "chain": "B", "coordinates_angstrom": [ -5.043, 14.197, -6.502 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLN", "residue_number": 4, "serial": 408 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -7.513, 12.836, -2.48 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 417 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -8.586, 13.012, -1.517 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 418 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -9.845, 13.495, -2.248 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 419 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -9.805, 14.414, -3.09 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 420 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -8.092, 14.01, -0.472 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 421 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -9.025, 14.204, 0.685 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 422 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -9.237, 15.399, 1.307 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 423 }, { "altloc": "", "atom_name": "ND1", "chain": "B", "coordinates_angstrom": [ -9.82, 13.267, 1.313 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 424 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -10.514, 13.907, 2.27 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 425 }, { "altloc": "", "atom_name": "NE2", "chain": "B", "coordinates_angstrom": [ -10.202, 15.211, 2.294 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 5, "serial": 426 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -11.0, 12.945, -1.992 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 434 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -12.183, 13.346, -2.654 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 435 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -13.388, 13.159, -1.692 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 436 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -13.583, 12.09, -1.129 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 437 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -12.449, 12.469, -3.853 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 438 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -11.417, 12.351, -5.075 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 439 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -11.88, 11.189, -5.925 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 440 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -11.25, 13.575, -5.887 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 6, "serial": 441 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -14.234, 14.175, -1.464 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 453 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -15.457, 14.198, -0.74 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 454 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -16.514, 14.832, -1.628 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 455 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -16.354, 15.365, -2.703 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 456 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -15.223, 14.99, 0.589 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 457 }, { "altloc": "", "atom_name": "SG", "chain": "B", "coordinates_angstrom": [ -13.9, 14.364, 1.622 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 7, "serial": 458 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -17.703, 14.819, -1.035 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 8, "serial": 463 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -18.91, 15.528, -1.518 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 8, "serial": 464 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -19.256, 15.44, -3.041 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 8, "serial": 465 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -18.853, 14.51, -3.708 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 8, "serial": 466 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -19.831, 16.501, -3.621 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 470 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -20.022, 16.654, -5.1 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 471 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -18.783, 16.559, -6.023 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 472 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -18.942, 16.287, -7.219 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 473 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -20.954, 17.93, -5.205 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 474 }, { "altloc": "", "atom_name": "OG", "chain": "B", "coordinates_angstrom": [ -20.468, 19.019, -4.405 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "SER", "residue_number": 9, "serial": 475 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -17.584, 16.716, -5.409 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 481 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -16.309, 16.526, -6.089 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 482 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -15.924, 15.094, -6.29 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 483 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -15.146, 14.771, -7.187 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 484 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -15.114, 17.229, -5.357 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 485 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -15.112, 18.713, -5.53 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 486 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -15.267, 19.689, -4.613 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 487 }, { "altloc": "", "atom_name": "ND1", "chain": "B", "coordinates_angstrom": [ -15.126, 19.264, -6.769 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 488 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -15.299, 20.585, -6.591 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 489 }, { "altloc": "", "atom_name": "NE2", "chain": "B", "coordinates_angstrom": [ -15.323, 20.897, -5.288 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "HIS", "residue_number": 10, "serial": 490 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -16.424, 14.223, -5.35 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 499 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -16.304, 12.761, -5.466 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 500 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -17.227, 12.35, -6.672 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 501 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -16.762, 11.646, -7.509 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 502 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -16.813, 12.051, -4.113 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 503 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -16.811, 10.544, -4.101 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 504 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -15.439, 9.978, -4.326 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 505 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -17.528, 9.947, -2.858 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 11, "serial": 506 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -18.507, 12.806, -6.613 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 518 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -19.477, 12.473, -7.674 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 519 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -18.947, 12.853, -9.07 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 520 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -19.092, 12.083, -10.045 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 521 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -20.883, 12.971, -7.359 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 522 }, { "altloc": "", "atom_name": "CG1", "chain": "B", "coordinates_angstrom": [ -21.919, 12.844, -8.587 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 523 }, { "altloc": "", "atom_name": "CG2", "chain": "B", "coordinates_angstrom": [ -21.479, 12.228, -6.117 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 12, "serial": 524 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -18.45, 14.08, -9.158 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 534 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -17.751, 14.649, -10.294 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 535 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -16.7, 13.719, -10.933 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 536 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -16.801, 13.398, -12.106 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 537 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -17.206, 16.053, -9.756 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 538 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -16.283, 16.871, -10.7 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 539 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -15.921, 18.177, -10.134 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 540 }, { "altloc": "", "atom_name": "OE1", "chain": "B", "coordinates_angstrom": [ -15.322, 18.228, -9.049 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 541 }, { "altloc": "", "atom_name": "OE2", "chain": "B", "coordinates_angstrom": [ -16.223, 19.125, -10.897 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 13, "serial": 542 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -15.711, 13.307, -10.097 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ALA", "residue_number": 14, "serial": 549 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -14.637, 12.353, -10.41 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ALA", "residue_number": 14, "serial": 550 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -15.153, 10.969, -10.95 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ALA", "residue_number": 14, "serial": 551 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -14.692, 10.504, -11.989 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ALA", "residue_number": 14, "serial": 552 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -13.671, 12.194, -9.198 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ALA", "residue_number": 14, "serial": 553 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -16.184, 10.382, -10.247 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 559 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -16.834, 9.157, -10.799 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 560 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -17.416, 9.354, -12.174 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 561 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -17.127, 8.678, -13.133 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 562 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -17.941, 8.668, -9.877 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 563 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -17.414, 7.8, -8.64 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 564 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -18.364, 8.06, -7.396 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 565 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -17.253, 6.257, -8.985 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 15, "serial": 566 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -18.227, 10.468, -12.373 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 578 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -18.702, 10.994, -13.664 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 579 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -17.593, 11.264, -14.788 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 580 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -17.811, 10.967, -15.961 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 581 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -19.687, 12.159, -13.539 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 582 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -21.156, 11.887, -13.342 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 583 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -21.87, 11.033, -14.189 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 584 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -21.836, 12.496, -12.238 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 585 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -23.199, 10.707, -13.897 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 586 }, { "altloc": "", "atom_name": "CE2", "chain": "B", "coordinates_angstrom": [ -23.149, 12.12, -11.949 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 587 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ -23.829, 11.317, -12.819 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 588 }, { "altloc": "", "atom_name": "OH", "chain": "B", "coordinates_angstrom": [ -25.173, 11.059, -12.627 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 16, "serial": 589 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -16.446, 11.847, -14.354 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 599 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -15.184, 11.908, -15.192 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 600 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -14.534, 10.524, -15.621 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 601 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -14.054, 10.465, -16.723 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 602 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -14.067, 12.711, -14.447 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 603 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -14.372, 14.26, -14.18 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 604 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -13.274, 15.015, -13.397 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 605 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -14.638, 14.891, -15.501 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LEU", "residue_number": 17, "serial": 606 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -14.415, 9.632, -14.662 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 618 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -13.757, 8.373, -14.886 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 619 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -14.718, 7.463, -15.71 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 620 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -14.237, 6.807, -16.637 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 621 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -13.406, 7.525, -13.564 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 622 }, { "altloc": "", "atom_name": "CG1", "chain": "B", "coordinates_angstrom": [ -12.921, 6.043, -13.739 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 623 }, { "altloc": "", "atom_name": "CG2", "chain": "B", "coordinates_angstrom": [ -12.229, 8.201, -12.773 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "VAL", "residue_number": 18, "serial": 624 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -15.998, 7.447, -15.332 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 634 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -17.007, 6.629, -16.044 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 635 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -17.523, 7.301, -17.305 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 636 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -18.28, 6.592, -18.058 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 637 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -18.257, 6.383, -15.144 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 638 }, { "altloc": "", "atom_name": "SG", "chain": "B", "coordinates_angstrom": [ -17.721, 5.731, -13.467 ], "element": "S", "insertion_code": "", "record_type": "ATOM", "residue_name": "CYS", "residue_number": 19, "serial": 639 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -17.274, 8.59, -17.512 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 20, "serial": 644 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -17.986, 9.411, -18.448 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 20, "serial": 645 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -19.516, 9.373, -18.258 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 20, "serial": 646 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -19.949, 9.057, -17.132 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 20, "serial": 647 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -20.31, 9.807, -19.265 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 651 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -21.773, 9.931, -19.156 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 652 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -22.522, 8.564, -19.002 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 653 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -23.676, 8.624, -18.627 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 654 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -22.29, 10.875, -20.306 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 655 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -21.763, 12.318, -20.291 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 656 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -22.374, 13.222, -21.33 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 657 }, { "altloc": "", "atom_name": "OE1", "chain": "B", "coordinates_angstrom": [ -23.58, 13.525, -21.265 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 658 }, { "altloc": "", "atom_name": "OE2", "chain": "B", "coordinates_angstrom": [ -21.575, 13.62, -22.178 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLU", "residue_number": 21, "serial": 659 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -21.875, 7.443, -19.185 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 666 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -22.38, 6.138, -18.763 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 667 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -22.649, 6.066, -17.22 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 668 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -23.639, 5.459, -16.696 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 669 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -21.43, 5.071, -19.322 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 670 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -21.472, 3.653, -18.702 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 671 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -20.581, 2.719, -19.589 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 672 }, { "altloc": "", "atom_name": "NE", "chain": "B", "coordinates_angstrom": [ -19.15, 3.147, -19.524 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 673 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ -18.345, 2.915, -18.516 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 674 }, { "altloc": "", "atom_name": "NH1", "chain": "B", "coordinates_angstrom": [ -18.671, 2.055, -17.554 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 675 }, { "altloc": "", "atom_name": "NH2", "chain": "B", "coordinates_angstrom": [ -17.109, 3.338, -18.625 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "ARG", "residue_number": 22, "serial": 676 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -21.824, 6.749, -16.463 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 23, "serial": 690 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -22.105, 6.974, -15.055 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 23, "serial": 691 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -21.756, 5.728, -14.143 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 23, "serial": 692 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -20.992, 4.856, -14.565 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "GLY", "residue_number": 23, "serial": 693 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -22.408, 5.706, -12.963 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 697 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -21.902, 4.859, -11.862 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 698 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -22.912, 4.313, -10.913 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 699 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -23.922, 4.967, -10.842 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 700 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -20.677, 5.542, -11.182 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 701 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -21.146, 6.772, -10.314 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 702 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -21.234, 6.664, -8.916 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 703 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -21.398, 8.029, -10.916 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 704 }, { "altloc": "", "atom_name": "CE2", "chain": "B", "coordinates_angstrom": [ -21.662, 7.773, -8.186 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 705 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -21.652, 9.12, -10.153 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 706 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ -21.837, 9.008, -8.797 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 24, "serial": 707 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -22.532, 3.359, -10.121 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 717 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -23.271, 2.826, -9.057 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 718 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -22.541, 2.418, -7.822 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 719 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -21.329, 2.227, -7.891 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 720 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -24.061, 1.643, -9.616 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 721 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -23.455, 0.248, -9.785 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 722 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -23.629, -0.841, -8.933 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 723 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -22.625, 0.159, -10.94 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 724 }, { "altloc": "", "atom_name": "CE2", "chain": "B", "coordinates_angstrom": [ -22.946, -2.008, -9.19 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 725 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -22.022, -1.006, -11.181 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 726 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ -22.132, -2.117, -10.317 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PHE", "residue_number": 25, "serial": 727 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -23.218, 2.215, -6.663 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 737 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -22.628, 1.913, -5.309 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 738 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -22.61, 0.424, -5.112 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 739 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -23.345, -0.054, -4.28 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 740 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -23.552, 2.656, -4.261 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 741 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -23.59, 4.156, -4.42 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 742 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -24.776, 4.812, -4.616 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 743 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -22.366, 4.934, -4.45 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 744 }, { "altloc": "", "atom_name": "CE2", "chain": "B", "coordinates_angstrom": [ -24.746, 6.19, -4.87 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 745 }, { "altloc": "", "atom_name": "CE1", "chain": "B", "coordinates_angstrom": [ -22.346, 6.299, -4.589 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 746 }, { "altloc": "", "atom_name": "CZ", "chain": "B", "coordinates_angstrom": [ -23.578, 6.957, -4.761 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 747 }, { "altloc": "", "atom_name": "OH", "chain": "B", "coordinates_angstrom": [ -23.57, 8.31, -4.824 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "TYR", "residue_number": 26, "serial": 748 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -21.738, -0.268, -5.857 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 758 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -21.365, -1.674, -5.677 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 759 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -21.051, -2.019, -4.194 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 760 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -20.417, -1.2, -3.519 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 761 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -20.23, -2.035, -6.679 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 762 }, { "altloc": "", "atom_name": "CG2", "chain": "B", "coordinates_angstrom": [ -18.932, -1.235, -6.505 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 763 }, { "altloc": "", "atom_name": "OG1", "chain": "B", "coordinates_angstrom": [ -19.886, -3.407, -6.633 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "THR", "residue_number": 27, "serial": 764 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -21.492, -3.194, -3.686 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 772 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -21.267, -3.604, -2.295 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 773 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -19.823, -4.083, -2.04 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 774 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -18.931, -3.934, -2.881 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 775 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -22.306, -4.72, -2.063 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 776 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -22.483, -5.361, -3.427 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 777 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -22.293, -4.198, -4.4 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "PRO", "residue_number": 28, "serial": 778 }, { "altloc": "", "atom_name": "N", "chain": "B", "coordinates_angstrom": [ -19.623, -4.627, -0.843 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 786 }, { "altloc": "", "atom_name": "CA", "chain": "B", "coordinates_angstrom": [ -18.475, -5.337, -0.325 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 787 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -19.071, -6.68, 0.128 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 788 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -18.359, -7.7, 0.032 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 789 }, { "altloc": "", "atom_name": "CB", "chain": "B", "coordinates_angstrom": [ -17.913, -4.509, 0.849 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 790 }, { "altloc": "", "atom_name": "CG", "chain": "B", "coordinates_angstrom": [ -16.633, -5.056, 1.498 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 791 }, { "altloc": "", "atom_name": "CD", "chain": "B", "coordinates_angstrom": [ -16.155, -4.126, 2.621 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 792 }, { "altloc": "", "atom_name": "CE", "chain": "B", "coordinates_angstrom": [ -14.855, -4.579, 3.292 ], "element": "C", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 793 }, { "altloc": "", "atom_name": "NZ", "chain": "B", "coordinates_angstrom": [ -14.403, -3.56, 4.224 ], "element": "N", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 794 }, { "altloc": "", "atom_name": "OXT", "chain": "B", "coordinates_angstrom": [ -20.268, -6.653, 0.515 ], "element": "O", "insertion_code": "", "record_type": "ATOM", "residue_name": "LYS", "residue_number": 29, "serial": 795 }, { "altloc": "", "atom_name": "ND1", "chain": "B", "coordinates_angstrom": [ -10.112, 1.351, 4.264 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 809 }, { "altloc": "", "atom_name": "ND2", "chain": "B", "coordinates_angstrom": [ -9.029, 1.963, 3.902 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 810 }, { "altloc": "", "atom_name": "ND3", "chain": "B", "coordinates_angstrom": [ -8.131, 1.011, 3.553 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 811 }, { "altloc": "", "atom_name": "CD1", "chain": "B", "coordinates_angstrom": [ -13.371, -3.749, 5.111 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 812 }, { "altloc": "", "atom_name": "CD2", "chain": "B", "coordinates_angstrom": [ -11.91, -2.401, 6.434 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 813 }, { "altloc": "", "atom_name": "CD3", "chain": "B", "coordinates_angstrom": [ -9.932, -0.025, 4.127 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 814 }, { "altloc": "", "atom_name": "CD4", "chain": "B", "coordinates_angstrom": [ -8.663, -0.255, 3.681 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 815 }, { "altloc": "", "atom_name": "CD5", "chain": "B", "coordinates_angstrom": [ -6.775, 1.389, 3.209 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 816 }, { "altloc": "", "atom_name": "C", "chain": "B", "coordinates_angstrom": [ -6.329, 0.89, 1.821 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 817 }, { "altloc": "", "atom_name": "O", "chain": "B", "coordinates_angstrom": [ -12.748, -4.796, 5.302 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 818 }, { "altloc": "", "atom_name": "O1", "chain": "B", "coordinates_angstrom": [ -13.115, -2.586, 5.716 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 819 }, { "altloc": "", "atom_name": "C1", "chain": "B", "coordinates_angstrom": [ -11.247, -1.089, 5.992 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 820 }, { "altloc": "", "atom_name": "C2", "chain": "B", "coordinates_angstrom": [ -10.999, -1.016, 4.475 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "LYX", "residue_number": 30, "serial": 821 }, { "altloc": "", "atom_name": "C1", "chain": "C", "coordinates_angstrom": [ 4.795, -0.443, -1.252 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 832 }, { "altloc": "", "atom_name": "C2", "chain": "C", "coordinates_angstrom": [ -0.978, -1.885, 4.963 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 833 }, { "altloc": "", "atom_name": "N3", "chain": "C", "coordinates_angstrom": [ -1.448, 4.864, 2.349 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 834 }, { "altloc": "", "atom_name": "N4", "chain": "C", "coordinates_angstrom": [ -4.023, -1.524, -2.389 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 835 }, { "altloc": "", "atom_name": "N5", "chain": "C", "coordinates_angstrom": [ 0.464, 5.359, 0.355 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 836 }, { "altloc": "", "atom_name": "N6", "chain": "C", "coordinates_angstrom": [ -2.303, -0.667, -4.329 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 837 }, { "altloc": "", "atom_name": "C7", "chain": "C", "coordinates_angstrom": [ -0.681, 8.805, 1.086 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 838 }, { "altloc": "", "atom_name": "C8", "chain": "C", "coordinates_angstrom": [ -5.501, -0.627, -6.233 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 839 }, { "altloc": "", "atom_name": "C9", "chain": "C", "coordinates_angstrom": [ -1.635, 8.582, 2.098 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 840 }, { "altloc": "", "atom_name": "C10", "chain": "C", "coordinates_angstrom": [ -6.385, -1.148, -5.271 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 841 }, { "altloc": "", "atom_name": "C11", "chain": "C", "coordinates_angstrom": [ -1.913, 7.259, 2.485 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 842 }, { "altloc": "", "atom_name": "C12", "chain": "C", "coordinates_angstrom": [ -5.895, -1.447, -3.988 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 843 }, { "altloc": "", "atom_name": "C13", "chain": "C", "coordinates_angstrom": [ -1.231, 6.196, 1.898 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 844 }, { "altloc": "", "atom_name": "C14", "chain": "C", "coordinates_angstrom": [ -4.55, -1.242, -3.685 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 845 }, { "altloc": "", "atom_name": "C15", "chain": "C", "coordinates_angstrom": [ -0.279, 6.437, 0.889 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 846 }, { "altloc": "", "atom_name": "C16", "chain": "C", "coordinates_angstrom": [ -3.669, -0.765, -4.674 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 847 }, { "altloc": "", "atom_name": "C17", "chain": "C", "coordinates_angstrom": [ -0.022, 7.743, 0.472 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 848 }, { "altloc": "", "atom_name": "C18", "chain": "C", "coordinates_angstrom": [ -4.152, -0.446, -5.945 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 849 }, { "altloc": "", "atom_name": "N19", "chain": "C", "coordinates_angstrom": [ 2.544, -1.655, 4.211 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 850 }, { "altloc": "", "atom_name": "N20", "chain": "C", "coordinates_angstrom": [ 4.291, -1.736, 2.068 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 851 }, { "altloc": "", "atom_name": "C21", "chain": "C", "coordinates_angstrom": [ 6.599, -2.562, 4.851 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 852 }, { "altloc": "", "atom_name": "C22", "chain": "C", "coordinates_angstrom": [ 5.71, -2.621, 5.943 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 853 }, { "altloc": "", "atom_name": "C23", "chain": "C", "coordinates_angstrom": [ 4.349, -2.344, 5.725 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 854 }, { "altloc": "", "atom_name": "C24", "chain": "C", "coordinates_angstrom": [ 3.895, -2.02, 4.449 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 855 }, { "altloc": "", "atom_name": "C25", "chain": "C", "coordinates_angstrom": [ 4.792, -1.988, 3.366 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 856 }, { "altloc": "", "atom_name": "C26", "chain": "C", "coordinates_angstrom": [ 6.146, -2.247, 3.574 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 857 }, { "altloc": "", "atom_name": "C28", "chain": "C", "coordinates_angstrom": [ -1.658, 0.893, 5.524 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 859 }, { "altloc": "", "atom_name": "C30", "chain": "C", "coordinates_angstrom": [ -2.266, -3.218, 2.713 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 861 }, { "altloc": "", "atom_name": "C31", "chain": "C", "coordinates_angstrom": [ -4.808, 1.041, 1.536 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 862 }, { "altloc": "", "atom_name": "C32", "chain": "C", "coordinates_angstrom": [ 4.544, 2.427, -0.67 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 863 }, { "altloc": "", "atom_name": "C33", "chain": "C", "coordinates_angstrom": [ 5.816, 2.903, -1.391 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 864 }, { "altloc": "", "atom_name": "C34", "chain": "C", "coordinates_angstrom": [ 0.96, 2.848, -4.253 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 865 }, { "altloc": "", "atom_name": "C35", "chain": "C", "coordinates_angstrom": [ 1.726, 3.406, -5.46 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 866 }, { "altloc": "", "atom_name": "C36", "chain": "C", "coordinates_angstrom": [ 2.992, -1.716, -3.221 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 867 }, { "altloc": "", "atom_name": "C37", "chain": "C", "coordinates_angstrom": [ 4.038, -1.931, -4.327 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 868 }, { "altloc": "", "atom_name": "C38", "chain": "C", "coordinates_angstrom": [ 6.189, -2.952, 7.285 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 869 }, { "altloc": "", "atom_name": "C39", "chain": "C", "coordinates_angstrom": [ -7.782, -1.382, -5.627 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 870 }, { "altloc": "", "atom_name": "O40", "chain": "C", "coordinates_angstrom": [ 5.531, -2.977, 8.302 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 871 }, { "altloc": "", "atom_name": "O41", "chain": "C", "coordinates_angstrom": [ -8.382, -0.863, -6.543 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 872 }, { "altloc": "", "atom_name": "C42", "chain": "C", "coordinates_angstrom": [ 2.621, 4.063, -2.179 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 873 }, { "altloc": "", "atom_name": "C43", "chain": "C", "coordinates_angstrom": [ 1.185, -0.022, -4.845 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 874 }, { "altloc": "", "atom_name": "C44", "chain": "C", "coordinates_angstrom": [ -3.561, 2.361, 3.877 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 875 }, { "altloc": "", "atom_name": "C45", "chain": "C", "coordinates_angstrom": [ -4.353, -1.895, 1.146 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 876 }, { "altloc": "", "atom_name": "C46", "chain": "C", "coordinates_angstrom": [ -2.635, 4.317, 2.718 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 877 }, { "altloc": "", "atom_name": "C47", "chain": "C", "coordinates_angstrom": [ 1.436, -2.167, 4.804 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 878 }, { "altloc": "", "atom_name": "C48", "chain": "C", "coordinates_angstrom": [ -4.639, -1.318, -1.202 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 879 }, { "altloc": "", "atom_name": "N49", "chain": "C", "coordinates_angstrom": [ -2.484, 3.076, 3.216 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 880 }, { "altloc": "", "atom_name": "N50", "chain": "C", "coordinates_angstrom": [ 0.301, -1.629, 4.314 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 881 }, { "altloc": "", "atom_name": "N51", "chain": "C", "coordinates_angstrom": [ -3.816, -1.536, -0.154 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 882 }, { "altloc": "", "atom_name": "O52", "chain": "C", "coordinates_angstrom": [ -3.724, 4.862, 2.616 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 883 }, { "altloc": "", "atom_name": "O53", "chain": "C", "coordinates_angstrom": [ 1.446, -3.044, 5.65 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 884 }, { "altloc": "", "atom_name": "O54", "chain": "C", "coordinates_angstrom": [ -5.81, -0.989, -1.07 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 885 }, { "altloc": "", "atom_name": "C55", "chain": "C", "coordinates_angstrom": [ 0.822, 5.167, -0.941 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 886 }, { "altloc": "", "atom_name": "C56", "chain": "C", "coordinates_angstrom": [ 4.861, -0.932, 1.138 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 887 }, { "altloc": "", "atom_name": "C57", "chain": "C", "coordinates_angstrom": [ -1.266, -0.082, -4.964 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 888 }, { "altloc": "", "atom_name": "N58", "chain": "C", "coordinates_angstrom": [ 1.683, 4.14, -1.071 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 889 }, { "altloc": "", "atom_name": "N59", "chain": "C", "coordinates_angstrom": [ 4.163, -0.902, -0.018 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 890 }, { "altloc": "", "atom_name": "N60", "chain": "C", "coordinates_angstrom": [ -0.127, -0.286, -4.272 ], "element": "N", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 891 }, { "altloc": "", "atom_name": "O61", "chain": "C", "coordinates_angstrom": [ 0.409, 5.821, -1.887 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 892 }, { "altloc": "", "atom_name": "O62", "chain": "C", "coordinates_angstrom": [ 5.885, -0.293, 1.326 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 893 }, { "altloc": "", "atom_name": "O63", "chain": "C", "coordinates_angstrom": [ -1.337, 0.599, -5.987 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 894 }, { "altloc": "", "atom_name": "C64", "chain": "C", "coordinates_angstrom": [ 2.022, 0.593, -3.712 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 895 }, { "altloc": "", "atom_name": "C65", "chain": "C", "coordinates_angstrom": [ 1.928, 1.972, -3.449 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 896 }, { "altloc": "", "atom_name": "C66", "chain": "C", "coordinates_angstrom": [ 2.732, 2.56, -2.459 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 897 }, { "altloc": "", "atom_name": "C67", "chain": "C", "coordinates_angstrom": [ 3.638, 1.771, -1.73 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 898 }, { "altloc": "", "atom_name": "C68", "chain": "C", "coordinates_angstrom": [ 3.739, 0.392, -1.993 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 899 }, { "altloc": "", "atom_name": "C69", "chain": "C", "coordinates_angstrom": [ 2.908, -0.204, -2.961 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 900 }, { "altloc": "", "atom_name": "C70", "chain": "C", "coordinates_angstrom": [ -3.592, -1.12, 2.233 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 901 }, { "altloc": "", "atom_name": "C71", "chain": "C", "coordinates_angstrom": [ -3.877, 0.241, 2.479 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 902 }, { "altloc": "", "atom_name": "C72", "chain": "C", "coordinates_angstrom": [ -3.256, 0.89, 3.568 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 903 }, { "altloc": "", "atom_name": "C73", "chain": "C", "coordinates_angstrom": [ -2.322, 0.203, 4.369 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 904 }, { "altloc": "", "atom_name": "C74", "chain": "C", "coordinates_angstrom": [ -2.007, -1.139, 4.091 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 905 }, { "altloc": "", "atom_name": "C75", "chain": "C", "coordinates_angstrom": [ -2.632, -1.795, 3.014 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 906 }, { "altloc": "", "atom_name": "O76", "chain": "C", "coordinates_angstrom": [ 7.442, -3.263, 7.516 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 907 }, { "altloc": "", "atom_name": "O77", "chain": "C", "coordinates_angstrom": [ -8.536, -2.22, -4.961 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 908 }, { "altloc": "", "atom_name": "C78", "chain": "C", "coordinates_angstrom": [ -2.318, 9.712, 2.731 ], "element": "C", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 909 }, { "altloc": "", "atom_name": "O79", "chain": "C", "coordinates_angstrom": [ -2.125, 10.89, 2.51 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 910 }, { "altloc": "", "atom_name": "O80", "chain": "C", "coordinates_angstrom": [ -3.252, 9.527, 3.634 ], "element": "O", "insertion_code": "", "record_type": "HETATM", "residue_name": "MC", "residue_number": 1, "serial": 911 } ], "coordinate_candidate": "research/structures/nnc2215-closed-source-corrected-candidate.pdb", "coordinate_candidate_sha256": "2da23e028fef992f097ad06d5899caba30826fbf7cfde22d2fd2862cd790f07e", "coordinate_inventory": { "candidate_heavy_atom_count": 507, "mapped_element_counts": { "C": 325, "N": 79, "O": 97, "S": 6 }, "mapped_graph_heavy_atom_count": 507, "missing_graph_heavy_atoms": [], "other_extra_heavy_atoms": [], "unlinked_extra_component": { "adjacent_to_mapped_graph": false, "atom_serials": [], "heavy_atom_count": 0, "residue_identities": [], "residue_name": "BGL" } }, "hydrogen_record_context": { "lyx_hydrogen_neighbor_differences_resolved": false, "pdb_hydrogens_mapped": false, "pheB1_hydrogen_ownership_resolved": false, "source_audit": "research/data/nnc2215-attachment-boundary-audit.json" }, "mapping_count": 16, "mappings": [ { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_01", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 872, "54": 908, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 910, "7": 902, "70": 911, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 817, "8": 901, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 906, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.407, 1.4086, 1.5365, 1.5374, 1.4081, 1.4075, 1.541, 1.5377, 1.4053, 1.5329, 1.4538, 1.3465, 1.222, 1.3582, 1.414, 1.3948, 1.3925, 1.4085, 1.4643, 1.214, 1.3122, 1.4062, 1.3927, 1.4229, 1.3581, 1.222, 1.3457, 1.4519, 1.5337, 1.4117, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4121, 1.4097, 1.4998, 1.4074, 1.4062, 1.5003, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.2116, 1.3115, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5367, 1.4516, 1.3502, 1.2235, 1.3531, 1.4272, 1.4078, 1.3966, 1.3912, 1.4065, 1.4605, 1.2118, 1.3093, 1.4056, 1.4123, 1.3494, 1.231, 1.3483, 1.4558, 1.4044, 1.408, 1.4092, 1.3926, 1.3939, 1.537, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 3, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_01", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 910, 911, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 872, 908, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_02", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 872, "54": 908, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 911, "7": 902, "70": 910, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 817, "8": 901, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 906, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.407, 1.4086, 1.5365, 1.5374, 1.4081, 1.4075, 1.541, 1.5377, 1.4053, 1.5329, 1.4538, 1.3465, 1.222, 1.3582, 1.414, 1.3948, 1.3925, 1.4085, 1.4643, 1.3122, 1.214, 1.4062, 1.3927, 1.4229, 1.3581, 1.222, 1.3457, 1.4519, 1.5337, 1.4117, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4121, 1.4097, 1.4998, 1.4074, 1.4062, 1.5003, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.2116, 1.3115, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5367, 1.4516, 1.3502, 1.2235, 1.3531, 1.4272, 1.4078, 1.3966, 1.3912, 1.4065, 1.4605, 1.2118, 1.3093, 1.4056, 1.4123, 1.3494, 1.231, 1.3483, 1.4558, 1.4044, 1.408, 1.4092, 1.3926, 1.3939, 1.537, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0448" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_02", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 911, 910, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 872, 908, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_03", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 872, "54": 908, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 910, "7": 902, "70": 911, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 817, "8": 901, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 906, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.407, 1.4086, 1.5365, 1.5374, 1.4081, 1.4075, 1.541, 1.5377, 1.4053, 1.5329, 1.4538, 1.3465, 1.222, 1.3582, 1.414, 1.3948, 1.3925, 1.4085, 1.4643, 1.214, 1.3122, 1.4062, 1.3927, 1.4229, 1.3581, 1.222, 1.3457, 1.4519, 1.5337, 1.4117, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4121, 1.4097, 1.4998, 1.4074, 1.4062, 1.5003, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.3115, 1.2116, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5367, 1.4516, 1.3502, 1.2235, 1.3531, 1.4272, 1.4078, 1.3966, 1.3912, 1.4065, 1.4605, 1.2118, 1.3093, 1.4056, 1.4123, 1.3494, 1.231, 1.3483, 1.4558, 1.4044, 1.408, 1.4092, 1.3926, 1.3939, 1.537, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0490" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_03", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 910, 911, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 872, 908, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_04", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 872, "54": 908, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 911, "7": 902, "70": 910, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 817, "8": 901, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 906, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.407, 1.4086, 1.5365, 1.5374, 1.4081, 1.4075, 1.541, 1.5377, 1.4053, 1.5329, 1.4538, 1.3465, 1.222, 1.3582, 1.414, 1.3948, 1.3925, 1.4085, 1.4643, 1.3122, 1.214, 1.4062, 1.3927, 1.4229, 1.3581, 1.222, 1.3457, 1.4519, 1.5337, 1.4117, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4121, 1.4097, 1.4998, 1.4074, 1.4062, 1.5003, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.3115, 1.2116, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5367, 1.4516, 1.3502, 1.2235, 1.3531, 1.4272, 1.4078, 1.3966, 1.3912, 1.4065, 1.4605, 1.2118, 1.3093, 1.4056, 1.4123, 1.3494, 1.231, 1.3483, 1.4558, 1.4044, 1.408, 1.4092, 1.3926, 1.3939, 1.537, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 5, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0448", "bond_0490" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_04", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 911, 910, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 872, 908, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_05", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 908, "54": 872, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 910, "7": 902, "70": 911, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 817, "8": 901, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 906, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.407, 1.4086, 1.5365, 1.5374, 1.4081, 1.4075, 1.541, 1.5377, 1.4053, 1.5329, 1.4538, 1.3465, 1.222, 1.3582, 1.414, 1.3948, 1.3925, 1.4085, 1.4643, 1.214, 1.3122, 1.4062, 1.3927, 1.4229, 1.3581, 1.222, 1.3457, 1.4519, 1.5337, 1.4117, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4121, 1.4097, 1.4998, 1.4074, 1.4062, 1.5003, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.2116, 1.3115, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5367, 1.4516, 1.3502, 1.2235, 1.3531, 1.4272, 1.4078, 1.3966, 1.3912, 1.4065, 1.4605, 1.3093, 1.2118, 1.4056, 1.4123, 1.3494, 1.231, 1.3483, 1.4558, 1.4044, 1.408, 1.4092, 1.3926, 1.3939, 1.537, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_05", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 910, 911, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 908, 872, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_06", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 908, "54": 872, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 911, "7": 902, "70": 910, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 817, "8": 901, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 906, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.407, 1.4086, 1.5365, 1.5374, 1.4081, 1.4075, 1.541, 1.5377, 1.4053, 1.5329, 1.4538, 1.3465, 1.222, 1.3582, 1.414, 1.3948, 1.3925, 1.4085, 1.4643, 1.3122, 1.214, 1.4062, 1.3927, 1.4229, 1.3581, 1.222, 1.3457, 1.4519, 1.5337, 1.4117, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4121, 1.4097, 1.4998, 1.4074, 1.4062, 1.5003, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.2116, 1.3115, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5367, 1.4516, 1.3502, 1.2235, 1.3531, 1.4272, 1.4078, 1.3966, 1.3912, 1.4065, 1.4605, 1.3093, 1.2118, 1.4056, 1.4123, 1.3494, 1.231, 1.3483, 1.4558, 1.4044, 1.408, 1.4092, 1.3926, 1.3939, 1.537, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 5, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0448", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_06", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 911, 910, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 908, 872, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_07", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 908, "54": 872, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 910, "7": 902, "70": 911, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 817, "8": 901, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 906, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.407, 1.4086, 1.5365, 1.5374, 1.4081, 1.4075, 1.541, 1.5377, 1.4053, 1.5329, 1.4538, 1.3465, 1.222, 1.3582, 1.414, 1.3948, 1.3925, 1.4085, 1.4643, 1.214, 1.3122, 1.4062, 1.3927, 1.4229, 1.3581, 1.222, 1.3457, 1.4519, 1.5337, 1.4117, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4121, 1.4097, 1.4998, 1.4074, 1.4062, 1.5003, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.3115, 1.2116, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5367, 1.4516, 1.3502, 1.2235, 1.3531, 1.4272, 1.4078, 1.3966, 1.3912, 1.4065, 1.4605, 1.3093, 1.2118, 1.4056, 1.4123, 1.3494, 1.231, 1.3483, 1.4558, 1.4044, 1.408, 1.4092, 1.3926, 1.3939, 1.537, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 5, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0490", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_07", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 910, 911, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 908, 872, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_08", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 904, "12": 903, "13": 847, "14": 849, "15": 839, "16": 841, "17": 843, "18": 845, "19": 856, "2": 895, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 846, "26": 848, "27": 838, "28": 840, "29": 842, "3": 900, "30": 844, "31": 865, "32": 866, "33": 867, "34": 868, "35": 863, "36": 864, "37": 874, "38": 891, "39": 888, "4": 899, "40": 894, "41": 837, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 873, "48": 889, "49": 886, "5": 898, "50": 892, "51": 836, "52": 870, "53": 908, "54": 872, "55": 835, "56": 879, "57": 885, "58": 882, "59": 876, "6": 897, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 909, "69": 911, "7": 902, "70": 910, "71": 834, "72": 877, "73": 883, "74": 880, "75": 875, "76": 861, "77": 859, "78": 862, "79": 817, "8": 901, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 906, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.407, 1.4086, 1.5365, 1.5374, 1.4081, 1.4075, 1.541, 1.5377, 1.4053, 1.5329, 1.4538, 1.3465, 1.222, 1.3582, 1.414, 1.3948, 1.3925, 1.4085, 1.4643, 1.3122, 1.214, 1.4062, 1.3927, 1.4229, 1.3581, 1.222, 1.3457, 1.4519, 1.5337, 1.4117, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4121, 1.4097, 1.4998, 1.4074, 1.4062, 1.5003, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.3115, 1.2116, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5367, 1.4516, 1.3502, 1.2235, 1.3531, 1.4272, 1.4078, 1.3966, 1.3912, 1.4065, 1.4605, 1.3093, 1.2118, 1.4056, 1.4123, 1.3494, 1.231, 1.3483, 1.4558, 1.4044, 1.408, 1.4092, 1.3926, 1.3939, 1.537, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 6, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0448", "bond_0490", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_08", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 895, 900, 867, 868, 899, 898, 863, 864, 897, 873, 889, 886, 892, 836, 846, 848, 838, 840, 909, 911, 910, 842, 844, 834, 877, 883, 880, 875, 903, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 901, 906, 861, 905, 904, 859, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 876, 882, 879, 885, 835, 845, 847, 849, 839, 841, 870, 908, 872, 843, 837, 888, 894, 891, 874 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_09", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 910, "54": 911, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 872, "7": 902, "70": 908, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 817, "8": 903, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 904, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.4044, 1.4053, 1.541, 1.5377, 1.4075, 1.4081, 1.5365, 1.5374, 1.4086, 1.537, 1.4558, 1.3483, 1.231, 1.3494, 1.4123, 1.3966, 1.3912, 1.4065, 1.4605, 1.2118, 1.3093, 1.4056, 1.3939, 1.4272, 1.3531, 1.2235, 1.3502, 1.4516, 1.5367, 1.4121, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4117, 1.4092, 1.5003, 1.4062, 1.4074, 1.4998, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.2116, 1.3115, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5337, 1.4519, 1.3457, 1.222, 1.3581, 1.4229, 1.408, 1.3948, 1.3925, 1.4085, 1.4643, 1.214, 1.3122, 1.4062, 1.414, 1.3582, 1.222, 1.3465, 1.4538, 1.407, 1.4078, 1.4097, 1.3926, 1.3927, 1.5329, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 3, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_09", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 872, 908, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 910, 911, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_10", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 910, "54": 911, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 908, "7": 902, "70": 872, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 817, "8": 903, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 904, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.4044, 1.4053, 1.541, 1.5377, 1.4075, 1.4081, 1.5365, 1.5374, 1.4086, 1.537, 1.4558, 1.3483, 1.231, 1.3494, 1.4123, 1.3966, 1.3912, 1.4065, 1.4605, 1.3093, 1.2118, 1.4056, 1.3939, 1.4272, 1.3531, 1.2235, 1.3502, 1.4516, 1.5367, 1.4121, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4117, 1.4092, 1.5003, 1.4062, 1.4074, 1.4998, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.2116, 1.3115, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5337, 1.4519, 1.3457, 1.222, 1.3581, 1.4229, 1.408, 1.3948, 1.3925, 1.4085, 1.4643, 1.214, 1.3122, 1.4062, 1.414, 1.3582, 1.222, 1.3465, 1.4538, 1.407, 1.4078, 1.4097, 1.3926, 1.3927, 1.5329, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0448" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_10", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 908, 872, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 910, 911, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_11", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 910, "54": 911, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 872, "7": 902, "70": 908, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 817, "8": 903, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 904, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.4044, 1.4053, 1.541, 1.5377, 1.4075, 1.4081, 1.5365, 1.5374, 1.4086, 1.537, 1.4558, 1.3483, 1.231, 1.3494, 1.4123, 1.3966, 1.3912, 1.4065, 1.4605, 1.2118, 1.3093, 1.4056, 1.3939, 1.4272, 1.3531, 1.2235, 1.3502, 1.4516, 1.5367, 1.4121, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4117, 1.4092, 1.5003, 1.4062, 1.4074, 1.4998, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.3115, 1.2116, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5337, 1.4519, 1.3457, 1.222, 1.3581, 1.4229, 1.408, 1.3948, 1.3925, 1.4085, 1.4643, 1.214, 1.3122, 1.4062, 1.414, 1.3582, 1.222, 1.3465, 1.4538, 1.407, 1.4078, 1.4097, 1.3926, 1.3927, 1.5329, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0490" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_11", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 872, 908, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 910, 911, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_12", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 910, "54": 911, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 908, "7": 902, "70": 872, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 817, "8": 903, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 904, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.4044, 1.4053, 1.541, 1.5377, 1.4075, 1.4081, 1.5365, 1.5374, 1.4086, 1.537, 1.4558, 1.3483, 1.231, 1.3494, 1.4123, 1.3966, 1.3912, 1.4065, 1.4605, 1.3093, 1.2118, 1.4056, 1.3939, 1.4272, 1.3531, 1.2235, 1.3502, 1.4516, 1.5367, 1.4121, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4117, 1.4092, 1.5003, 1.4062, 1.4074, 1.4998, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.3115, 1.2116, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5337, 1.4519, 1.3457, 1.222, 1.3581, 1.4229, 1.408, 1.3948, 1.3925, 1.4085, 1.4643, 1.214, 1.3122, 1.4062, 1.414, 1.3582, 1.222, 1.3465, 1.4538, 1.407, 1.4078, 1.4097, 1.3926, 1.3927, 1.5329, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 5, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0448", "bond_0490" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_12", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 908, 872, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 910, 911, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_13", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 911, "54": 910, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 872, "7": 902, "70": 908, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 817, "8": 903, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 904, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.4044, 1.4053, 1.541, 1.5377, 1.4075, 1.4081, 1.5365, 1.5374, 1.4086, 1.537, 1.4558, 1.3483, 1.231, 1.3494, 1.4123, 1.3966, 1.3912, 1.4065, 1.4605, 1.2118, 1.3093, 1.4056, 1.3939, 1.4272, 1.3531, 1.2235, 1.3502, 1.4516, 1.5367, 1.4121, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4117, 1.4092, 1.5003, 1.4062, 1.4074, 1.4998, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.2116, 1.3115, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5337, 1.4519, 1.3457, 1.222, 1.3581, 1.4229, 1.408, 1.3948, 1.3925, 1.4085, 1.4643, 1.3122, 1.214, 1.4062, 1.414, 1.3582, 1.222, 1.3465, 1.4538, 1.407, 1.4078, 1.4097, 1.3926, 1.3927, 1.5329, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 4, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_13", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 872, 908, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 911, 910, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_14", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 911, "54": 910, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 871, "62": 907, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 908, "7": 902, "70": 872, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 817, "8": 903, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 904, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.4044, 1.4053, 1.541, 1.5377, 1.4075, 1.4081, 1.5365, 1.5374, 1.4086, 1.537, 1.4558, 1.3483, 1.231, 1.3494, 1.4123, 1.3966, 1.3912, 1.4065, 1.4605, 1.3093, 1.2118, 1.4056, 1.3939, 1.4272, 1.3531, 1.2235, 1.3502, 1.4516, 1.5367, 1.4121, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4117, 1.4092, 1.5003, 1.4062, 1.4074, 1.4998, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.2116, 1.3115, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5337, 1.4519, 1.3457, 1.222, 1.3581, 1.4229, 1.408, 1.3948, 1.3925, 1.4085, 1.4643, 1.3122, 1.214, 1.4062, 1.414, 1.3582, 1.222, 1.3465, 1.4538, 1.407, 1.4078, 1.4097, 1.3926, 1.3927, 1.5329, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 5, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0448", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_14", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 908, 872, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 871, 907, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 911, 910, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_15", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 911, "54": 910, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 872, "7": 902, "70": 908, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 817, "8": 903, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 904, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.4044, 1.4053, 1.541, 1.5377, 1.4075, 1.4081, 1.5365, 1.5374, 1.4086, 1.537, 1.4558, 1.3483, 1.231, 1.3494, 1.4123, 1.3966, 1.3912, 1.4065, 1.4605, 1.2118, 1.3093, 1.4056, 1.3939, 1.4272, 1.3531, 1.2235, 1.3502, 1.4516, 1.5367, 1.4121, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4117, 1.4092, 1.5003, 1.4062, 1.4074, 1.4998, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.3115, 1.2116, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5337, 1.4519, 1.3457, 1.222, 1.3581, 1.4229, 1.408, 1.3948, 1.3925, 1.4085, 1.4643, 1.3122, 1.214, 1.4062, 1.414, 1.3582, 1.222, 1.3465, 1.4538, 1.407, 1.4078, 1.4097, 1.3926, 1.3927, 1.5329, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 5, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0490", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_15", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 872, 908, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 911, 910, 842, 836, 886, 892, 889, 873 ] }, { "b1_mapping_id": "mapping_001", "b1_source_map_to_pdb_serial": { "1": 351, "10": 325, "11": 321, "12": 326, "13": 322, "14": 327, "15": 323, "16": 328, "17": 324, "18": 329, "19": 330, "2": 316, "3": 319, "4": 317, "5": 318, "6": 331, "7": 314, "8": 315, "9": 320 }, "b29_mapping_id": "exact_mapping_16", "b29_source_map_to_pdb_serial": { "1": 896, "10": 905, "11": 906, "12": 901, "13": 846, "14": 848, "15": 838, "16": 840, "17": 842, "18": 844, "19": 856, "2": 897, "20": 857, "21": 852, "22": 853, "23": 854, "24": 855, "25": 847, "26": 849, "27": 839, "28": 841, "29": 843, "3": 898, "30": 845, "31": 865, "32": 866, "33": 863, "34": 864, "35": 867, "36": 868, "37": 873, "38": 889, "39": 886, "4": 899, "40": 892, "41": 836, "42": 832, "43": 890, "44": 887, "45": 893, "46": 851, "47": 874, "48": 891, "49": 888, "5": 900, "50": 894, "51": 837, "52": 909, "53": 911, "54": 910, "55": 834, "56": 877, "57": 883, "58": 880, "59": 875, "6": 895, "60": 869, "61": 907, "62": 871, "63": 850, "64": 878, "65": 884, "66": 881, "67": 833, "68": 870, "69": 908, "7": 902, "70": 872, "71": 835, "72": 879, "73": 885, "74": 882, "75": 876, "76": 859, "77": 861, "78": 862, "79": 817, "8": 903, "80": 816, "81": 811, "82": 810, "83": 809, "84": 812, "85": 813, "86": 820, "87": 821, "88": 814, "89": 815, "9": 904, "90": 818, "91": 819, "92": 794 }, "bond_distance_observations_angstrom": [ 1.465, 1.4962, 1.2166, 1.4642, 1.5976, 1.2304, 1.5064, 1.5429, 1.5338, 3.4944, 1.3279, 1.4313, 1.5665, 1.1826, 1.5507, 1.5221, 1.5474, 1.3238, 1.4235, 1.502, 1.249, 1.5188, 1.5192, 1.5084, 1.2498, 1.2485, 1.3786, 1.472, 1.5297, 1.2268, 1.5398, 1.5366, 1.5244, 1.2226, 1.3139, 1.405, 1.5027, 1.5004, 1.2917, 1.5233, 1.8253, 1.3449, 1.4984, 1.5419, 1.2297, 1.5256, 1.818, 1.3506, 1.4895, 1.5439, 1.2277, 1.5612, 1.371, 1.5643, 1.3194, 1.4657, 1.5445, 1.2306, 1.5374, 1.4162, 1.3381, 1.4731, 1.5382, 1.2337, 1.5449, 1.5407, 1.5386, 3.051, 1.3395, 1.4685, 1.5394, 1.2297, 1.5324, 1.8113, 1.3359, 1.4671, 1.5191, 1.2314, 1.5279, 1.4238, 1.3338, 1.4692, 1.5543, 1.2232, 1.539, 1.5477, 1.5317, 1.5428, 1.3406, 1.4779, 1.5499, 1.2285, 1.5399, 1.5245, 1.412, 1.4143, 1.4169, 1.4116, 1.4076, 1.41, 1.3658, 1.3408, 1.4785, 1.5405, 1.2324, 1.5434, 1.5332, 1.5252, 1.2216, 1.3161, 1.3439, 1.4576, 1.5388, 1.2349, 1.552, 1.564, 1.5406, 1.5764, 1.3364, 1.4754, 1.565, 1.2724, 1.5146, 1.5906, 1.5652, 1.2591, 1.2651, 1.3493, 1.4732, 1.5372, 1.1933, 1.5479, 1.5246, 1.2185, 1.3127, 1.3394, 1.4729, 1.5484, 1.1926, 1.5636, 1.5704, 1.4434, 1.4145, 1.378, 1.3712, 1.4241, 1.3981, 1.3981, 1.3242, 1.472, 1.5261, 1.257, 1.4827, 1.797, 1.3238, 1.4812, 1.6047, 1.2383, 1.6236, 1.5121, 1.1975, 1.3388, 1.3223, 1.2634, 1.4885, 1.554, 1.2238, 1.5371, 1.5197, 1.411, 1.4088, 1.4086, 1.4091, 1.4072, 1.4116, 1.4759, 1.5442, 1.237, 1.5588, 1.5345, 1.541, 1.3456, 1.4571, 1.5285, 1.2322, 1.5357, 1.5019, 1.2163, 1.3241, 1.3405, 1.4473, 1.5247, 1.2333, 1.5318, 1.5172, 1.5771, 1.2483, 1.3069, 1.3339, 1.4525, 1.5339, 1.247, 1.5271, 1.4989, 1.38, 1.3443, 1.341, 1.3931, 1.3638, 1.3238, 1.4137, 1.5532, 1.2238, 1.5091, 1.6038, 1.5123, 1.4783, 1.3046, 1.4214, 1.5191, 1.2105, 1.5647, 1.7915, 1.3416, 1.4808, 1.5643, 1.2133, 1.3287, 1.4991, 1.5479, 1.2368, 1.5836, 1.436, 1.3389, 1.4574, 1.4964, 1.2305, 1.5678, 1.4941, 1.3561, 1.3441, 1.34, 1.3849, 1.3481, 1.3562, 1.4715, 1.5733, 1.1884, 1.6105, 1.507, 1.5011, 1.5542, 1.3756, 1.4756, 1.5408, 1.2508, 1.5245, 1.6116, 1.5652, 1.3601, 1.4501, 1.542, 1.2203, 1.5993, 1.5531, 1.4687, 1.2404, 1.2538, 1.3268, 1.4702, 1.5727, 1.2281, 1.558, 1.359, 1.4926, 1.506, 1.2084, 1.5214, 1.6004, 1.5867, 1.5893, 1.379, 1.4727, 1.6019, 1.2295, 1.5307, 1.5069, 1.3988, 1.3992, 1.3896, 1.3653, 1.396, 1.4325, 1.3819, 1.3922, 1.5161, 1.5881, 1.2034, 1.5645, 1.6012, 1.5455, 1.4879, 1.3579, 1.4381, 1.559, 1.2333, 1.6093, 1.5691, 1.571, 1.3151, 1.4813, 1.5192, 1.2817, 1.5598, 1.8774, 1.3347, 1.4343, 1.5422, 1.2471, 1.329, 1.4723, 1.5663, 1.2149, 1.5751, 1.5363, 1.5067, 1.2452, 1.2312, 1.3538, 1.4616, 1.5679, 1.274, 1.5341, 1.5482, 1.5662, 1.495, 1.3107, 1.3309, 1.3109, 1.3072, 1.4533, 1.5831, 1.2338, 1.3115, 1.4784, 1.4896, 1.2053, 1.5587, 1.5768, 1.4163, 1.3553, 1.3731, 1.3889, 1.395, 1.4049, 1.3483, 1.4008, 1.4915, 1.2289, 1.5284, 1.5303, 1.4251, 1.3338, 1.4117, 1.3945, 1.3764, 1.3936, 1.2968, 1.5075, 1.5021, 1.2087, 1.5824, 1.5089, 1.4506, 1.3722, 1.4073, 1.4016, 1.4015, 1.3694, 1.3545, 1.3575, 1.4657, 1.5546, 1.2363, 1.5565, 1.4152, 1.5346, 1.3395, 1.4675, 1.5426, 1.235, 1.5423, 1.5175, 1.5282, 1.4695, 1.3539, 1.4458, 1.5376, 1.2476, 1.5426, 1.5358, 1.5344, 1.5315, 1.453, 1.3299, 1.2583, 1.2091, 1.5431, 1.4406, 1.4294, 1.5289, 1.4443, 1.4323, 1.545, 1.4313, 1.5393, 1.4241, 1.5502, 1.4272, 1.5448, 1.5384, 1.4301, 1.4526, 1.4493, 1.3455, 1.5332, 1.5346, 1.4044, 1.4053, 1.541, 1.5377, 1.4075, 1.4081, 1.5365, 1.5374, 1.4086, 1.537, 1.4558, 1.3483, 1.231, 1.3494, 1.4123, 1.3966, 1.3912, 1.4065, 1.4605, 1.3093, 1.2118, 1.4056, 1.3939, 1.4272, 1.3531, 1.2235, 1.3502, 1.4516, 1.5367, 1.4121, 1.5479, 1.5548, 1.5409, 1.4491, 1.3544, 1.2956, 1.3945, 1.4972, 1.5389, 1.535, 1.4148, 1.3357, 1.2332, 1.3646, 1.4117, 1.4092, 1.5003, 1.4062, 1.4074, 1.4998, 1.5413, 1.4569, 1.3482, 1.2186, 1.357, 1.4195, 1.4066, 1.3942, 1.3911, 1.4093, 1.4629, 1.3115, 1.2116, 1.4059, 1.414, 1.3551, 1.2216, 1.3507, 1.4604, 1.5337, 1.4519, 1.3457, 1.222, 1.3581, 1.4229, 1.408, 1.3948, 1.3925, 1.4085, 1.4643, 1.3122, 1.214, 1.4062, 1.414, 1.3582, 1.222, 1.3465, 1.4538, 1.407, 1.4078, 1.4097, 1.3926, 1.3927, 1.5329, 1.5367, 1.3792, 1.3739, 2.0708, 2.0351, 1.9671 ], "coverage": { "all_coordinates_finite": true, "all_graph_nodes_mapped_once": true, "graph_node_count": 507, "unique_pdb_serial_count": 507 }, "geometry_screen": { "distances_used_to_choose_or_rank_mapping": false, "out_of_range_edge_count": 6, "out_of_range_edge_ids": [ "bond_0010", "bond_0068", "bond_0328", "bond_0448", "bond_0490", "bond_0509" ], "screened_CNO_edge_count": 518, "unscreened_sulfur_edge_count": 9 }, "mapping_id": "mapping_001+exact_mapping_16", "pdb_serial_by_graph_atom_index": [ 1, 2, 3, 4, 10, 11, 12, 13, 14, 15, 16, 17, 29, 30, 31, 32, 33, 34, 35, 45, 46, 47, 48, 49, 50, 51, 52, 53, 60, 61, 62, 63, 64, 65, 66, 68, 67, 77, 78, 79, 80, 81, 82, 87, 88, 89, 90, 91, 92, 97, 98, 99, 100, 101, 103, 102, 111, 112, 113, 114, 115, 116, 122, 123, 124, 125, 126, 127, 128, 129, 141, 142, 143, 144, 145, 146, 151, 152, 153, 154, 155, 156, 162, 163, 164, 165, 166, 167, 168, 169, 181, 182, 183, 184, 185, 186, 187, 188, 189, 190, 191, 192, 202, 203, 204, 205, 206, 207, 208, 210, 209, 219, 220, 221, 222, 223, 224, 225, 226, 238, 239, 240, 241, 242, 243, 244, 245, 246, 253, 254, 255, 256, 257, 258, 260, 259, 267, 268, 269, 270, 271, 272, 273, 274, 275, 276, 277, 278, 288, 289, 290, 291, 292, 293, 298, 299, 300, 301, 302, 303, 305, 304, 306, 351, 352, 353, 354, 355, 356, 358, 357, 360, 359, 361, 370, 371, 372, 373, 374, 375, 376, 386, 387, 388, 389, 390, 391, 393, 392, 400, 401, 402, 403, 404, 405, 406, 408, 407, 417, 418, 419, 420, 421, 422, 424, 423, 425, 426, 434, 435, 436, 437, 438, 439, 440, 441, 453, 454, 455, 456, 457, 458, 463, 464, 465, 466, 470, 471, 472, 473, 474, 475, 481, 482, 483, 484, 485, 486, 488, 487, 489, 490, 499, 500, 501, 502, 503, 504, 505, 506, 518, 519, 520, 521, 522, 523, 524, 534, 535, 536, 537, 538, 539, 540, 541, 542, 549, 550, 551, 552, 553, 559, 560, 561, 562, 563, 564, 565, 566, 578, 579, 580, 581, 582, 583, 584, 585, 586, 587, 588, 589, 599, 600, 601, 602, 603, 604, 605, 606, 618, 619, 620, 621, 622, 623, 624, 634, 635, 636, 637, 638, 639, 644, 645, 646, 647, 651, 652, 653, 654, 655, 656, 657, 658, 659, 666, 667, 668, 669, 670, 671, 672, 673, 674, 675, 676, 690, 691, 692, 693, 697, 698, 699, 700, 701, 702, 704, 703, 706, 705, 707, 717, 718, 719, 720, 721, 722, 724, 723, 726, 725, 727, 737, 738, 739, 740, 741, 742, 744, 743, 746, 745, 747, 748, 758, 759, 760, 761, 762, 764, 763, 772, 773, 774, 775, 776, 777, 778, 786, 787, 788, 789, 790, 791, 792, 793, 794, 795, 316, 319, 317, 318, 331, 314, 315, 320, 321, 326, 322, 327, 323, 328, 324, 329, 330, 325, 896, 865, 866, 897, 898, 863, 864, 899, 900, 867, 868, 895, 874, 891, 888, 894, 837, 847, 849, 839, 841, 870, 908, 872, 843, 845, 835, 879, 885, 882, 876, 901, 902, 862, 817, 816, 811, 810, 809, 814, 821, 820, 813, 819, 812, 818, 815, 903, 904, 859, 905, 906, 861, 833, 881, 878, 884, 850, 855, 856, 857, 852, 853, 869, 907, 871, 854, 851, 887, 893, 890, 832, 875, 880, 877, 883, 834, 844, 846, 848, 838, 840, 909, 911, 910, 842, 836, 886, 892, 889, 873 ] } ], "protein_template_atom_count": 398, "state": "inactive_closed" } ], "status": "coordinate_mapping_coverage_passed" }