# 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_spkb11855 # _entry.id spkb11855 # 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" "C6 H13 N O2" 131.173 LEU y LEUCINE CC(C)C[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C6 H15 N2 O2" 147.195 LYS y LYSINE C(CC[NH3+])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" "C9 H11 N O2" 165.189 PHE y PHENYLALANINE c1ccc(cc1)C[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" "C5 H11 N O2" 117.146 VAL y VALINE CC(C)[C@@H](C(=O)O)N ? "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 LEU 2 1 n LYS 3 1 n ALA 4 1 n LEU 5 1 n PHE 6 1 n LEU 7 1 n THR 8 1 n MET 9 1 n LEU 10 1 n THR 11 1 n LEU 12 1 n ALA 13 1 n LEU 14 1 n VAL 15 1 n LYS 16 1 n SER 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 @ 2025-07-08 08:31:23)" _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 91.65 _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 85.59 1 1 A LEU 2 2 93.14 1 2 A LYS 3 2 85.58 1 3 A ALA 4 2 96.48 1 4 A LEU 5 2 92.37 1 5 A PHE 6 2 92.10 1 6 A LEU 7 2 92.79 1 7 A THR 8 2 94.98 1 8 A MET 9 2 89.89 1 9 A LEU 10 2 93.62 1 10 A THR 11 2 94.36 1 11 A LEU 12 2 92.99 1 12 A ALA 13 2 97.67 1 13 A LEU 14 2 93.26 1 14 A VAL 15 2 95.08 1 15 A LYS 16 2 87.98 1 16 A SER 17 2 85.73 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 LEU . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n THR . 8 A 8 A 9 1 n MET . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n VAL . 15 A 15 A 16 1 n LYS . 16 A 16 A 17 1 n SER . 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 ? -14.303 -0.121 1.131 1.00 91.22 1 A 1 ATOM 2 C CA . MET A 1 1 ? -13.068 0.678 1.156 1.00 92.46 1 A 1 ATOM 3 C C . MET A 1 1 ? -11.840 -0.206 0.920 1.00 92.78 1 A 1 ATOM 4 O O . MET A 1 1 ? -10.899 -0.195 1.706 1.00 90.51 1 A 1 ATOM 5 C CB . MET A 1 1 ? -12.922 1.396 2.499 1.00 87.89 1 A 1 ATOM 6 C CG . MET A 1 1 ? -14.038 2.385 2.773 1.00 82.61 1 A 1 ATOM 7 S SD . MET A 1 1 ? -13.864 3.184 4.379 1.00 77.79 1 A 1 ATOM 8 C CE . MET A 1 1 ? -15.272 4.280 4.344 1.00 69.46 1 A 1 ATOM 9 N N . LEU A 1 2 ? -11.856 -0.968 -0.156 1.00 95.32 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -10.743 -1.865 -0.467 1.00 96.50 2 A 1 ATOM 11 C C . LEU A 1 2 ? -9.506 -1.088 -0.926 1.00 96.96 2 A 1 ATOM 12 O O . LEU A 1 2 ? -8.375 -1.558 -0.779 1.00 96.21 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -11.192 -2.865 -1.533 1.00 96.05 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -11.582 -2.227 -2.866 1.00 91.66 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -10.375 -2.126 -3.785 1.00 87.54 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -12.670 -3.051 -3.533 1.00 84.86 2 A 1 ATOM 17 N N . LYS A 1 3 ? -9.721 0.106 -1.485 1.00 94.84 3 A 1 ATOM 18 C CA . LYS A 1 3 ? -8.618 0.946 -1.954 1.00 94.94 3 A 1 ATOM 19 C C . LYS A 1 3 ? -7.723 1.371 -0.794 1.00 95.06 3 A 1 ATOM 20 O O . LYS A 1 3 ? -6.512 1.499 -0.951 1.00 94.07 3 A 1 ATOM 21 C CB . LYS A 1 3 ? -9.179 2.178 -2.660 1.00 93.41 3 A 1 ATOM 22 C CG . LYS A 1 3 ? -9.915 1.837 -3.936 1.00 84.14 3 A 1 ATOM 23 C CD . LYS A 1 3 ? -10.406 3.089 -4.648 1.00 78.35 3 A 1 ATOM 24 C CE . LYS A 1 3 ? -11.538 3.753 -3.892 1.00 72.31 3 A 1 ATOM 25 N NZ . LYS A 1 3 ? -12.078 4.912 -4.648 1.00 63.09 3 A 1 ATOM 26 N N . ALA A 1 4 ? -8.330 1.593 0.366 1.00 96.32 4 A 1 ATOM 27 C CA . ALA A 1 4 ? -7.593 2.007 1.555 1.00 96.76 4 A 1 ATOM 28 C C . ALA A 1 4 ? -6.615 0.925 1.999 1.00 97.25 4 A 1 ATOM 29 O O . ALA A 1 4 ? -5.507 1.226 2.440 1.00 96.17 4 A 1 ATOM 30 C CB . ALA A 1 4 ? -8.568 2.341 2.679 1.00 95.88 4 A 1 ATOM 31 N N . LEU A 1 5 ? -7.026 -0.330 1.873 1.00 95.60 5 A 1 ATOM 32 C CA . LEU A 1 5 ? -6.181 -1.453 2.262 1.00 95.71 5 A 1 ATOM 33 C C . LEU A 1 5 ? -4.941 -1.525 1.379 1.00 96.24 5 A 1 ATOM 34 O O . LEU A 1 5 ? -3.837 -1.768 1.858 1.00 95.66 5 A 1 ATOM 35 C CB . LEU A 1 5 ? -6.963 -2.762 2.181 1.00 95.79 5 A 1 ATOM 36 C CG . LEU A 1 5 ? -7.818 -3.049 3.418 1.00 90.30 5 A 1 ATOM 37 C CD1 . LEU A 1 5 ? -9.016 -2.121 3.490 1.00 85.15 5 A 1 ATOM 38 C CD2 . LEU A 1 5 ? -8.273 -4.499 3.422 1.00 84.54 5 A 1 ATOM 39 N N . PHE A 1 6 ? -5.127 -1.313 0.091 1.00 95.76 6 A 1 ATOM 40 C CA . PHE A 1 6 ? -4.017 -1.343 -0.855 1.00 95.83 6 A 1 ATOM 41 C C . PHE A 1 6 ? -2.997 -0.259 -0.526 1.00 96.18 6 A 1 ATOM 42 O O . PHE A 1 6 ? -1.790 -0.507 -0.515 1.00 95.64 6 A 1 ATOM 43 C CB . PHE A 1 6 ? -4.550 -1.145 -2.271 1.00 95.68 6 A 1 ATOM 44 C CG . PHE A 1 6 ? -3.463 -1.256 -3.306 1.00 92.72 6 A 1 ATOM 45 C CD1 . PHE A 1 6 ? -2.784 -0.131 -3.737 1.00 88.27 6 A 1 ATOM 46 C CD2 . PHE A 1 6 ? -3.120 -2.494 -3.823 1.00 88.98 6 A 1 ATOM 47 C CE1 . PHE A 1 6 ? -1.770 -0.233 -4.678 1.00 88.14 6 A 1 ATOM 48 C CE2 . PHE A 1 6 ? -2.106 -2.599 -4.766 1.00 88.03 6 A 1 ATOM 49 C CZ . PHE A 1 6 ? -1.435 -1.468 -5.190 1.00 87.85 6 A 1 ATOM 50 N N . LEU A 1 7 ? -3.492 0.939 -0.258 1.00 96.61 7 A 1 ATOM 51 C CA . LEU A 1 7 ? -2.623 2.064 0.078 1.00 96.50 7 A 1 ATOM 52 C C . LEU A 1 7 ? -1.907 1.821 1.400 1.00 96.82 7 A 1 ATOM 53 O O . LEU A 1 7 ? -0.728 2.148 1.546 1.00 96.48 7 A 1 ATOM 54 C CB . LEU A 1 7 ? -3.450 3.348 0.154 1.00 96.08 7 A 1 ATOM 55 C CG . LEU A 1 7 ? -2.613 4.620 0.201 1.00 88.82 7 A 1 ATOM 56 C CD1 . LEU A 1 7 ? -1.874 4.828 -1.116 1.00 85.48 7 A 1 ATOM 57 C CD2 . LEU A 1 7 ? -3.495 5.826 0.487 1.00 85.53 7 A 1 ATOM 58 N N . THR A 1 8 ? -2.620 1.255 2.354 1.00 96.90 8 A 1 ATOM 59 C CA . THR A 1 8 ? -2.055 0.967 3.673 1.00 96.91 8 A 1 ATOM 60 C C . THR A 1 8 ? -0.914 -0.038 3.552 1.00 97.18 8 A 1 ATOM 61 O O . THR A 1 8 ? 0.149 0.140 4.151 1.00 96.26 8 A 1 ATOM 62 C CB . THR A 1 8 ? -3.134 0.416 4.613 1.00 96.49 8 A 1 ATOM 63 O OG1 . THR A 1 8 ? -4.201 1.354 4.723 1.00 91.61 8 A 1 ATOM 64 C CG2 . THR A 1 8 ? -2.566 0.177 6.009 1.00 89.51 8 A 1 ATOM 65 N N . MET A 1 9 ? -1.133 -1.087 2.772 1.00 95.88 9 A 1 ATOM 66 C CA . MET A 1 9 ? -0.116 -2.116 2.577 1.00 95.41 9 A 1 ATOM 67 C C . MET A 1 9 ? 1.099 -1.548 1.853 1.00 96.01 9 A 1 ATOM 68 O O . MET A 1 9 ? 2.237 -1.887 2.173 1.00 95.09 9 A 1 ATOM 69 C CB . MET A 1 9 ? -0.704 -3.281 1.783 1.00 94.78 9 A 1 ATOM 70 C CG . MET A 1 9 ? -1.723 -4.069 2.595 1.00 89.39 9 A 1 ATOM 71 S SD . MET A 1 9 ? -0.949 -4.982 3.919 1.00 81.62 9 A 1 ATOM 72 C CE . MET A 1 9 ? -2.387 -5.597 4.775 1.00 70.96 9 A 1 ATOM 73 N N . LEU A 1 10 ? 0.847 -0.682 0.901 1.00 96.71 10 A 1 ATOM 74 C CA . LEU A 1 10 ? 1.924 -0.045 0.151 1.00 96.54 10 A 1 ATOM 75 C C . LEU A 1 10 ? 2.766 0.838 1.065 1.00 96.98 10 A 1 ATOM 76 O O . LEU A 1 10 ? 3.995 0.825 1.000 1.00 96.36 10 A 1 ATOM 77 C CB . LEU A 1 10 ? 1.334 0.786 -0.984 1.00 96.12 10 A 1 ATOM 78 C CG . LEU A 1 10 ? 2.383 1.399 -1.910 1.00 91.61 10 A 1 ATOM 79 C CD1 . LEU A 1 10 ? 3.083 0.316 -2.723 1.00 86.94 10 A 1 ATOM 80 C CD2 . LEU A 1 10 ? 1.739 2.411 -2.843 1.00 87.67 10 A 1 ATOM 81 N N . THR A 1 11 ? 2.098 1.599 1.909 1.00 96.49 11 A 1 ATOM 82 C CA . THR A 1 11 ? 2.775 2.487 2.849 1.00 96.58 11 A 1 ATOM 83 C C . THR A 1 11 ? 3.619 1.680 3.826 1.00 96.90 11 A 1 ATOM 84 O O . THR A 1 11 ? 4.762 2.041 4.116 1.00 95.64 11 A 1 ATOM 85 C CB . THR A 1 11 ? 1.756 3.326 3.628 1.00 95.85 11 A 1 ATOM 86 O OG1 . THR A 1 11 ? 0.908 4.021 2.722 1.00 90.53 11 A 1 ATOM 87 C CG2 . THR A 1 11 ? 2.464 4.348 4.511 1.00 88.50 11 A 1 ATOM 88 N N . LEU A 1 12 ? 3.058 0.599 4.322 1.00 97.44 12 A 1 ATOM 89 C CA . LEU A 1 12 ? 3.761 -0.261 5.268 1.00 97.11 12 A 1 ATOM 90 C C . LEU A 1 12 ? 4.999 -0.867 4.618 1.00 97.24 12 A 1 ATOM 91 O O . LEU A 1 12 ? 6.059 -0.943 5.238 1.00 96.39 12 A 1 ATOM 92 C CB . LEU A 1 12 ? 2.824 -1.368 5.750 1.00 96.57 12 A 1 ATOM 93 C CG . LEU A 1 12 ? 3.390 -2.204 6.893 1.00 89.36 12 A 1 ATOM 94 C CD1 . LEU A 1 12 ? 3.487 -1.382 8.166 1.00 84.40 12 A 1 ATOM 95 C CD2 . LEU A 1 12 ? 2.522 -3.428 7.128 1.00 85.41 12 A 1 ATOM 96 N N . ALA A 1 13 ? 4.866 -1.294 3.384 1.00 97.94 13 A 1 ATOM 97 C CA . ALA A 1 13 ? 5.980 -1.885 2.649 1.00 97.87 13 A 1 ATOM 98 C C . ALA A 1 13 ? 7.097 -0.869 2.436 1.00 98.04 13 A 1 ATOM 99 O O . ALA A 1 13 ? 8.276 -1.211 2.524 1.00 97.11 13 A 1 ATOM 100 C CB . ALA A 1 13 ? 5.485 -2.406 1.308 1.00 97.37 13 A 1 ATOM 101 N N . LEU A 1 14 ? 6.721 0.367 2.170 1.00 97.50 14 A 1 ATOM 102 C CA . LEU A 1 14 ? 7.687 1.440 1.960 1.00 97.18 14 A 1 ATOM 103 C C . LEU A 1 14 ? 8.474 1.720 3.232 1.00 97.20 14 A 1 ATOM 104 O O . LEU A 1 14 ? 9.695 1.875 3.199 1.00 95.66 14 A 1 ATOM 105 C CB . LEU A 1 14 ? 6.957 2.704 1.512 1.00 96.51 14 A 1 ATOM 106 C CG . LEU A 1 14 ? 7.895 3.825 1.081 1.00 91.35 14 A 1 ATOM 107 C CD1 . LEU A 1 14 ? 8.406 3.580 -0.329 1.00 85.36 14 A 1 ATOM 108 C CD2 . LEU A 1 14 ? 7.181 5.167 1.146 1.00 85.34 14 A 1 ATOM 109 N N . VAL A 1 15 ? 7.769 1.800 4.345 1.00 97.44 15 A 1 ATOM 110 C CA . VAL A 1 15 ? 8.395 2.067 5.640 1.00 97.15 15 A 1 ATOM 111 C C . VAL A 1 15 ? 9.212 0.869 6.115 1.00 96.96 15 A 1 ATOM 112 O O . VAL A 1 15 ? 10.258 1.030 6.748 1.00 95.06 15 A 1 ATOM 113 C CB . VAL A 1 15 ? 7.333 2.426 6.691 1.00 96.00 15 A 1 ATOM 114 C CG1 . VAL A 1 15 ? 7.971 2.624 8.056 1.00 91.27 15 A 1 ATOM 115 C CG2 . VAL A 1 15 ? 6.589 3.681 6.285 1.00 91.67 15 A 1 ATOM 116 N N . LYS A 1 16 ? 8.725 -0.313 5.812 1.00 96.02 16 A 1 ATOM 117 C CA . LYS A 1 16 ? 9.387 -1.550 6.227 1.00 95.17 16 A 1 ATOM 118 C C . LYS A 1 16 ? 10.712 -1.749 5.503 1.00 94.25 16 A 1 ATOM 119 O O . LYS A 1 16 ? 11.618 -2.392 6.035 1.00 91.47 16 A 1 ATOM 120 C CB . LYS A 1 16 ? 8.463 -2.741 5.958 1.00 93.67 16 A 1 ATOM 121 C CG . LYS A 1 16 ? 8.993 -4.055 6.509 1.00 86.79 16 A 1 ATOM 122 C CD . LYS A 1 16 ? 8.891 -4.112 8.013 1.00 83.70 16 A 1 ATOM 123 C CE . LYS A 1 16 ? 9.325 -5.473 8.532 1.00 78.96 16 A 1 ATOM 124 N NZ . LYS A 1 16 ? 9.122 -5.586 9.996 1.00 71.76 16 A 1 ATOM 125 N N . SER A 1 17 ? 10.812 -1.216 4.293 1.00 93.62 17 A 1 ATOM 126 C CA . SER A 1 17 ? 12.005 -1.387 3.468 1.00 91.44 17 A 1 ATOM 127 C C . SER A 1 17 ? 13.263 -0.918 4.198 1.00 87.47 17 A 1 ATOM 128 O O . SER A 1 17 ? 13.296 0.232 4.669 1.00 81.70 17 A 1 ATOM 129 C CB . SER A 1 17 ? 11.851 -0.622 2.156 1.00 86.98 17 A 1 ATOM 130 O OG . SER A 1 17 ? 11.788 0.757 2.377 1.00 78.91 17 A 1 ATOM 131 O OXT . SER A 1 17 ? 14.231 -1.717 4.276 1.00 79.99 17 A 1 #