# By using this file you agree to the legally binding terms of use found at # https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. # To request access to the AlphaFold 3 model parameters, follow the process set # out at https://github.com/google-deepmind/alphafold3. You may only use these if # received directly from Google. Use is subject to terms of use available at # https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. data_spkb40751 # _entry.id spkb40751 # loop_ _atom_type.symbol C N O S # loop_ _audit_author.name _audit_author.pdbx_ordinal "Google DeepMind" 1 "Isomorphic Labs" 2 # _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/master/dist/mmcif_ma.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.4.5 # loop_ _chem_comp.formula _chem_comp.formula_weight _chem_comp.id _chem_comp.mon_nstd_flag _chem_comp.name _chem_comp.pdbx_smiles _chem_comp.pdbx_synonyms _chem_comp.type "C3 H7 N O2" 89.093 ALA y ALANINE C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "L-PEPTIDE LINKING" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-PEPTIDE LINKING" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C3 H7 N O3" 105.093 SER y SERINE C([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[C@@H](C(=O)O)N)O ? "L-PEPTIDE LINKING" # _citation.book_publisher ? _citation.country UK _citation.id primary _citation.journal_full Nature _citation.journal_id_ASTM NATUAS _citation.journal_id_CSD 0006 _citation.journal_id_ISSN 0028-0836 _citation.journal_volume 630 _citation.page_first 493 _citation.page_last 500 _citation.pdbx_database_id_DOI 10.1038/s41586-024-07487-w _citation.pdbx_database_id_PubMed 38718835 _citation.title "Accurate structure prediction of biomolecular interactions with AlphaFold 3" _citation.year 2024 # loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary "Google DeepMind" 1 primary "Isomorphic Labs" 2 # _entity.id 1 _entity.pdbx_description . _entity.type polymer # _entity_poly.entity_id 1 _entity_poly.pdbx_strand_id A _entity_poly.type polypeptide(L) # loop_ _entity_poly_seq.entity_id _entity_poly_seq.hetero _entity_poly_seq.mon_id _entity_poly_seq.num 1 n MET 1 1 n ASP 2 1 n TYR 3 1 n THR 4 1 n LEU 5 1 n ALA 6 1 n LEU 7 1 n ALA 8 1 n LEU 9 1 n SER 10 1 n LEU 11 1 n LEU 12 1 n GLN 13 1 n LEU 14 1 n SER 15 1 n MET 16 1 n CYS 17 # _ma_data.content_type "model coordinates" _ma_data.id 1 _ma_data.name Model # _ma_model_list.data_id 1 _ma_model_list.model_group_id 1 _ma_model_list.model_group_name "AlphaFold-beta-20231127 (3.0.0 @ 2025-07-03 08:02:29)" _ma_model_list.model_id 1 _ma_model_list.model_name "Top ranked model" _ma_model_list.model_type "Ab initio model" _ma_model_list.ordinal_id 1 # loop_ _ma_protocol_step.method_type _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id "coevolution MSA" 1 1 1 "template search" 2 1 2 modeling 3 1 3 # loop_ _ma_qa_metric.id _ma_qa_metric.mode _ma_qa_metric.name _ma_qa_metric.software_group_id _ma_qa_metric.type 1 global pLDDT 1 pLDDT 2 local pLDDT 1 pLDDT # _ma_qa_metric_global.metric_id 1 _ma_qa_metric_global.metric_value 94.44 _ma_qa_metric_global.model_id 1 _ma_qa_metric_global.ordinal_id 1 # loop_ _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value _ma_qa_metric_local.model_id _ma_qa_metric_local.ordinal_id A MET 1 2 85.10 1 1 A ASP 2 2 89.72 1 2 A TYR 3 2 92.60 1 3 A THR 4 2 95.41 1 4 A LEU 5 2 95.79 1 5 A ALA 6 2 97.97 1 6 A LEU 7 2 96.59 1 7 A ALA 8 2 98.35 1 8 A LEU 9 2 96.40 1 9 A SER 10 2 97.35 1 10 A LEU 11 2 97.83 1 11 A LEU 12 2 97.28 1 12 A GLN 13 2 94.75 1 13 A LEU 14 2 97.21 1 14 A SER 15 2 96.56 1 15 A MET 16 2 90.73 1 16 A CYS 17 2 90.47 1 17 # _ma_software_group.group_id 1 _ma_software_group.ordinal_id 1 _ma_software_group.software_id 1 # _ma_target_entity.data_id 1 _ma_target_entity.entity_id 1 _ma_target_entity.origin . # _ma_target_entity_instance.asym_id A _ma_target_entity_instance.details . _ma_target_entity_instance.entity_id 1 # loop_ _pdbx_data_usage.details _pdbx_data_usage.id _pdbx_data_usage.type _pdbx_data_usage.url ;Non-commercial use only, by using this file you agree to the terms of use found at https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md. To request access to the AlphaFold 3 model parameters, follow the process set out at https://github.com/google-deepmind/alphafold3. You may only use these if received directly from Google. Use is subject to terms of use available at https://github.com/google-deepmind/alphafold3/blob/main/WEIGHTS_TERMS_OF_USE.md. ; 1 license https://github.com/google-deepmind/alphafold3/blob/main/OUTPUT_TERMS_OF_USE.md ;AlphaFold 3 and its output are not intended for, have not been validated for, and are not approved for clinical use. They are provided "as-is" without any warranty of any kind, whether expressed or implied. No warranty is given that use shall not infringe the rights of any third party. ; 2 disclaimer ? # loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.hetero _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_ins_code _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.seq_id A 1 1 n MET . 1 A 1 A 2 1 n ASP . 2 A 2 A 3 1 n TYR . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n GLN . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n MET . 16 A 16 A 17 1 n CYS . 17 A 17 # _software.classification other _software.date ? _software.description "Structure prediction" _software.name AlphaFold _software.pdbx_ordinal 1 _software.type package _software.version "AlphaFold-beta-20231127 (9ceee3b5f7825b611ab42eaad843248507ced2da1e745fa3b3d93c6c4ad3ca74)" # _struct_asym.entity_id 1 _struct_asym.id A # loop_ _atom_site.group_PDB _atom_site.id _atom_site.type_symbol _atom_site.label_atom_id _atom_site.label_alt_id _atom_site.label_comp_id _atom_site.label_asym_id _atom_site.label_entity_id _atom_site.label_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.B_iso_or_equiv _atom_site.auth_seq_id _atom_site.auth_asym_id _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET A 1 1 ? -1.928 -0.328 14.819 1.00 90.08 1 A 1 ATOM 2 C CA . MET A 1 1 ? -2.571 -0.407 13.496 1.00 92.15 1 A 1 ATOM 3 C C . MET A 1 1 ? -1.775 0.401 12.469 1.00 93.08 1 A 1 ATOM 4 O O . MET A 1 1 ? -1.812 1.628 12.474 1.00 91.37 1 A 1 ATOM 5 C CB . MET A 1 1 ? -3.997 0.131 13.587 1.00 88.57 1 A 1 ATOM 6 C CG . MET A 1 1 ? -4.080 1.468 14.316 1.00 81.42 1 A 1 ATOM 7 S SD . MET A 1 1 ? -5.787 2.018 14.546 1.00 76.90 1 A 1 ATOM 8 C CE . MET A 1 1 ? -6.248 1.011 15.943 1.00 67.24 1 A 1 ATOM 9 N N . ASP A 1 2 ? -1.066 -0.299 11.610 1.00 92.60 2 A 1 ATOM 10 C CA . ASP A 1 2 ? -0.278 0.378 10.580 1.00 95.11 2 A 1 ATOM 11 C C . ASP A 1 2 ? -1.132 0.647 9.347 1.00 96.34 2 A 1 ATOM 12 O O . ASP A 1 2 ? -1.017 -0.036 8.329 1.00 95.26 2 A 1 ATOM 13 C CB . ASP A 1 2 ? 0.923 -0.484 10.219 1.00 91.28 2 A 1 ATOM 14 C CG . ASP A 1 2 ? 1.898 -0.566 11.369 1.00 82.82 2 A 1 ATOM 15 O OD1 . ASP A 1 2 ? 2.108 0.455 12.028 1.00 82.76 2 A 1 ATOM 16 O OD2 . ASP A 1 2 ? 2.446 -1.661 11.591 1.00 81.55 2 A 1 ATOM 17 N N . TYR A 1 3 ? -1.990 1.639 9.458 1.00 96.86 3 A 1 ATOM 18 C CA . TYR A 1 3 ? -2.858 2.008 8.335 1.00 97.59 3 A 1 ATOM 19 C C . TYR A 1 3 ? -2.037 2.575 7.176 1.00 98.11 3 A 1 ATOM 20 O O . TYR A 1 3 ? -2.411 2.419 6.015 1.00 97.57 3 A 1 ATOM 21 C CB . TYR A 1 3 ? -3.896 3.033 8.800 1.00 96.60 3 A 1 ATOM 22 C CG . TYR A 1 3 ? -3.415 3.885 9.959 1.00 92.96 3 A 1 ATOM 23 C CD1 . TYR A 1 3 ? -2.230 4.601 9.877 1.00 90.85 3 A 1 ATOM 24 C CD2 . TYR A 1 3 ? -4.169 3.965 11.120 1.00 89.39 3 A 1 ATOM 25 C CE1 . TYR A 1 3 ? -1.796 5.381 10.943 1.00 88.85 3 A 1 ATOM 26 C CE2 . TYR A 1 3 ? -3.741 4.749 12.187 1.00 88.66 3 A 1 ATOM 27 C CZ . TYR A 1 3 ? -2.557 5.452 12.090 1.00 87.90 3 A 1 ATOM 28 O OH . TYR A 1 3 ? -2.131 6.224 13.140 1.00 85.80 3 A 1 ATOM 29 N N . THR A 1 4 ? -0.928 3.218 7.499 1.00 96.64 4 A 1 ATOM 30 C CA . THR A 1 4 ? -0.073 3.797 6.462 1.00 97.33 4 A 1 ATOM 31 C C . THR A 1 4 ? 0.514 2.701 5.579 1.00 97.82 4 A 1 ATOM 32 O O . THR A 1 4 ? 0.549 2.837 4.354 1.00 97.31 4 A 1 ATOM 33 C CB . THR A 1 4 ? 1.054 4.612 7.105 1.00 96.15 4 A 1 ATOM 34 O OG1 . THR A 1 4 ? 1.714 3.817 8.076 1.00 91.53 4 A 1 ATOM 35 C CG2 . THR A 1 4 ? 0.498 5.858 7.769 1.00 91.08 4 A 1 ATOM 36 N N . LEU A 1 5 ? 0.961 1.619 6.197 1.00 97.79 5 A 1 ATOM 37 C CA . LEU A 1 5 ? 1.527 0.500 5.441 1.00 97.97 5 A 1 ATOM 38 C C . LEU A 1 5 ? 0.458 -0.137 4.564 1.00 98.30 5 A 1 ATOM 39 O O . LEU A 1 5 ? 0.698 -0.439 3.396 1.00 98.19 5 A 1 ATOM 40 C CB . LEU A 1 5 ? 2.105 -0.531 6.409 1.00 97.53 5 A 1 ATOM 41 C CG . LEU A 1 5 ? 3.477 -0.130 6.942 1.00 93.65 5 A 1 ATOM 42 C CD1 . LEU A 1 5 ? 3.886 -1.048 8.085 1.00 91.15 5 A 1 ATOM 43 C CD2 . LEU A 1 5 ? 4.510 -0.208 5.823 1.00 91.75 5 A 1 ATOM 44 N N . ALA A 1 6 ? -0.715 -0.346 5.131 1.00 97.88 6 A 1 ATOM 45 C CA . ALA A 1 6 ? -1.820 -0.940 4.380 1.00 97.95 6 A 1 ATOM 46 C C . ALA A 1 6 ? -2.233 -0.026 3.227 1.00 98.32 6 A 1 ATOM 47 O O . ALA A 1 6 ? -2.506 -0.494 2.122 1.00 98.17 6 A 1 ATOM 48 C CB . ALA A 1 6 ? -2.996 -1.182 5.317 1.00 97.53 6 A 1 ATOM 49 N N . LEU A 1 7 ? -2.262 1.264 3.481 1.00 98.18 7 A 1 ATOM 50 C CA . LEU A 1 7 ? -2.627 2.238 2.451 1.00 98.34 7 A 1 ATOM 51 C C . LEU A 1 7 ? -1.613 2.222 1.316 1.00 98.63 7 A 1 ATOM 52 O O . LEU A 1 7 ? -1.983 2.220 0.142 1.00 98.62 7 A 1 ATOM 53 C CB . LEU A 1 7 ? -2.702 3.630 3.076 1.00 98.06 7 A 1 ATOM 54 C CG . LEU A 1 7 ? -4.098 3.974 3.584 1.00 94.68 7 A 1 ATOM 55 C CD1 . LEU A 1 7 ? -4.040 5.197 4.490 1.00 93.04 7 A 1 ATOM 56 C CD2 . LEU A 1 7 ? -5.026 4.237 2.409 1.00 93.16 7 A 1 ATOM 57 N N . ALA A 1 8 ? -0.341 2.207 1.668 1.00 98.22 8 A 1 ATOM 58 C CA . ALA A 1 8 ? 0.717 2.181 0.658 1.00 98.35 8 A 1 ATOM 59 C C . ALA A 1 8 ? 0.609 0.922 -0.198 1.00 98.57 8 A 1 ATOM 60 O O . ALA A 1 8 ? 0.727 0.982 -1.423 1.00 98.44 8 A 1 ATOM 61 C CB . ALA A 1 8 ? 2.076 2.242 1.344 1.00 98.17 8 A 1 ATOM 62 N N . LEU A 1 9 ? 0.375 -0.208 0.446 1.00 98.36 9 A 1 ATOM 63 C CA . LEU A 1 9 ? 0.242 -1.475 -0.275 1.00 98.25 9 A 1 ATOM 64 C C . LEU A 1 9 ? -1.013 -1.466 -1.138 1.00 98.41 9 A 1 ATOM 65 O O . LEU A 1 9 ? -1.007 -1.987 -2.254 1.00 98.31 9 A 1 ATOM 66 C CB . LEU A 1 9 ? 0.189 -2.626 0.729 1.00 97.96 9 A 1 ATOM 67 C CG . LEU A 1 9 ? 1.533 -2.879 1.411 1.00 94.63 9 A 1 ATOM 68 C CD1 . LEU A 1 9 ? 1.362 -3.862 2.556 1.00 92.41 9 A 1 ATOM 69 C CD2 . LEU A 1 9 ? 2.538 -3.429 0.400 1.00 92.84 9 A 1 ATOM 70 N N . SER A 1 10 ? -2.079 -0.878 -0.632 1.00 98.13 10 A 1 ATOM 71 C CA . SER A 1 10 ? -3.332 -0.811 -1.385 1.00 98.27 10 A 1 ATOM 72 C C . SER A 1 10 ? -3.143 0.012 -2.656 1.00 98.52 10 A 1 ATOM 73 O O . SER A 1 10 ? -3.664 -0.332 -3.715 1.00 98.22 10 A 1 ATOM 74 C CB . SER A 1 10 ? -4.428 -0.192 -0.514 1.00 97.92 10 A 1 ATOM 75 O OG . SER A 1 10 ? -4.178 1.179 -0.315 1.00 93.02 10 A 1 ATOM 76 N N . LEU A 1 11 ? -2.383 1.089 -2.552 1.00 98.53 11 A 1 ATOM 77 C CA . LEU A 1 11 ? -2.114 1.940 -3.715 1.00 98.57 11 A 1 ATOM 78 C C . LEU A 1 11 ? -1.304 1.166 -4.746 1.00 98.65 11 A 1 ATOM 79 O O . LEU A 1 11 ? -1.548 1.271 -5.949 1.00 98.48 11 A 1 ATOM 80 C CB . LEU A 1 11 ? -1.348 3.186 -3.269 1.00 98.43 11 A 1 ATOM 81 C CG . LEU A 1 11 ? -2.200 4.152 -2.449 1.00 97.47 11 A 1 ATOM 82 C CD1 . LEU A 1 11 ? -1.329 5.236 -1.841 1.00 96.32 11 A 1 ATOM 83 C CD2 . LEU A 1 11 ? -3.273 4.784 -3.336 1.00 96.16 11 A 1 ATOM 84 N N . LEU A 1 12 ? -0.340 0.392 -4.267 1.00 98.67 12 A 1 ATOM 85 C CA . LEU A 1 12 ? 0.488 -0.424 -5.156 1.00 98.60 12 A 1 ATOM 86 C C . LEU A 1 12 ? -0.382 -1.446 -5.884 1.00 98.62 12 A 1 ATOM 87 O O . LEU A 1 12 ? -0.221 -1.668 -7.084 1.00 98.36 12 A 1 ATOM 88 C CB . LEU A 1 12 ? 1.567 -1.135 -4.338 1.00 98.44 12 A 1 ATOM 89 C CG . LEU A 1 12 ? 2.468 -2.043 -5.176 1.00 96.73 12 A 1 ATOM 90 C CD1 . LEU A 1 12 ? 3.361 -1.215 -6.094 1.00 94.28 12 A 1 ATOM 91 C CD2 . LEU A 1 12 ? 3.327 -2.906 -4.264 1.00 94.52 12 A 1 ATOM 92 N N . GLN A 1 13 ? -1.299 -2.063 -5.159 1.00 98.40 13 A 1 ATOM 93 C CA . GLN A 1 13 ? -2.196 -3.061 -5.753 1.00 98.36 13 A 1 ATOM 94 C C . GLN A 1 13 ? -3.092 -2.413 -6.805 1.00 98.45 13 A 1 ATOM 95 O O . GLN A 1 13 ? -3.310 -2.979 -7.876 1.00 97.88 13 A 1 ATOM 96 C CB . GLN A 1 13 ? -3.047 -3.692 -4.653 1.00 97.93 13 A 1 ATOM 97 C CG . GLN A 1 13 ? -2.207 -4.623 -3.783 1.00 94.95 13 A 1 ATOM 98 C CD . GLN A 1 13 ? -3.004 -5.153 -2.614 1.00 92.52 13 A 1 ATOM 99 O OE1 . GLN A 1 13 ? -3.907 -4.487 -2.121 1.00 87.98 13 A 1 ATOM 100 N NE2 . GLN A 1 13 ? -2.694 -6.346 -2.155 1.00 86.29 13 A 1 ATOM 101 N N . LEU A 1 14 ? -3.588 -1.225 -6.508 1.00 98.45 14 A 1 ATOM 102 C CA . LEU A 1 14 ? -4.450 -0.515 -7.454 1.00 98.37 14 A 1 ATOM 103 C C . LEU A 1 14 ? -3.686 -0.184 -8.730 1.00 98.49 14 A 1 ATOM 104 O O . LEU A 1 14 ? -4.248 -0.219 -9.825 1.00 98.11 14 A 1 ATOM 105 C CB . LEU A 1 14 ? -4.970 0.764 -6.801 1.00 98.10 14 A 1 ATOM 106 C CG . LEU A 1 14 ? -6.005 0.497 -5.705 1.00 96.70 14 A 1 ATOM 107 C CD1 . LEU A 1 14 ? -6.267 1.764 -4.912 1.00 94.99 14 A 1 ATOM 108 C CD2 . LEU A 1 14 ? -7.304 -0.011 -6.326 1.00 94.46 14 A 1 ATOM 109 N N . SER A 1 15 ? -2.416 0.139 -8.590 1.00 98.18 15 A 1 ATOM 110 C CA . SER A 1 15 ? -1.587 0.467 -9.752 1.00 98.11 15 A 1 ATOM 111 C C . SER A 1 15 ? -1.307 -0.777 -10.593 1.00 98.16 15 A 1 ATOM 112 O O . SER A 1 15 ? -1.027 -0.674 -11.786 1.00 97.36 15 A 1 ATOM 113 C CB . SER A 1 15 ? -0.265 1.092 -9.289 1.00 97.32 15 A 1 ATOM 114 O OG . SER A 1 15 ? 0.555 0.132 -8.663 1.00 90.24 15 A 1 ATOM 115 N N . MET A 1 16 ? -1.371 -1.948 -9.969 1.00 96.09 16 A 1 ATOM 116 C CA . MET A 1 16 ? -1.119 -3.220 -10.662 1.00 95.73 16 A 1 ATOM 117 C C . MET A 1 16 ? -2.416 -3.987 -10.902 1.00 96.08 16 A 1 ATOM 118 O O . MET A 1 16 ? -2.412 -5.212 -11.022 1.00 95.06 16 A 1 ATOM 119 C CB . MET A 1 16 ? -0.140 -4.068 -9.834 1.00 94.12 16 A 1 ATOM 120 C CG . MET A 1 16 ? 1.237 -3.441 -9.751 1.00 90.49 16 A 1 ATOM 121 S SD . MET A 1 16 ? 2.123 -3.502 -11.305 1.00 84.53 16 A 1 ATOM 122 C CE . MET A 1 16 ? 2.642 -5.209 -11.308 1.00 73.72 16 A 1 ATOM 123 N N . CYS A 1 17 ? -3.533 -3.269 -10.991 1.00 96.12 17 A 1 ATOM 124 C CA . CYS A 1 17 ? -4.838 -3.896 -11.194 1.00 94.70 17 A 1 ATOM 125 C C . CYS A 1 17 ? -5.451 -3.465 -12.521 1.00 94.12 17 A 1 ATOM 126 O O . CYS A 1 17 ? -5.204 -2.330 -12.957 1.00 91.42 17 A 1 ATOM 127 C CB . CYS A 1 17 ? -5.769 -3.545 -10.033 1.00 90.50 17 A 1 ATOM 128 S SG . CYS A 1 17 ? -5.620 -4.712 -8.654 1.00 84.89 17 A 1 ATOM 129 O OXT . CYS A 1 17 ? -6.194 -4.259 -13.138 1.00 81.53 17 A 1 #