# 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_spkb18368 # _entry.id spkb18368 # 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 "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "PEPTIDE LINKING" "C6 H13 N O2" 131.173 ILE y ISOLEUCINE CC[C@H](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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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 THR 2 1 n MET 3 1 n LYS 4 1 n LYS 5 1 n LEU 6 1 n LEU 7 1 n ILE 8 1 n ILE 9 1 n ILE 10 1 n LEU 11 1 n PRO 12 1 n VAL 13 1 n LEU 14 1 n LEU 15 1 n SER 16 1 n GLY 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 12:36:02)" _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 95.33 _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 89.38 1 1 A THR 2 2 96.37 1 2 A MET 3 2 92.98 1 3 A LYS 4 2 92.42 1 4 A LYS 5 2 93.50 1 5 A LEU 6 2 95.51 1 6 A LEU 7 2 95.89 1 7 A ILE 8 2 97.68 1 8 A ILE 9 2 97.74 1 9 A ILE 10 2 97.15 1 10 A LEU 11 2 96.21 1 11 A PRO 12 2 97.93 1 12 A VAL 13 2 97.74 1 13 A LEU 14 2 97.00 1 14 A LEU 15 2 96.54 1 15 A SER 16 2 95.19 1 16 A GLY 17 2 91.21 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 THR . 2 A 2 A 3 1 n MET . 3 A 3 A 4 1 n LYS . 4 A 4 A 5 1 n LYS . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n ILE . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n PRO . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n SER . 16 A 16 A 17 1 n GLY . 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 ? 5.516 -9.313 1.647 1.00 95.59 1 A 1 ATOM 2 C CA . MET A 1 1 ? 4.692 -8.412 2.475 1.00 96.31 1 A 1 ATOM 3 C C . MET A 1 1 ? 3.380 -9.078 2.856 1.00 96.38 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.906 -9.973 2.155 1.00 94.73 1 A 1 ATOM 5 C CB . MET A 1 1 ? 4.377 -7.103 1.734 1.00 93.38 1 A 1 ATOM 6 C CG . MET A 1 1 ? 5.535 -6.125 1.722 1.00 84.07 1 A 1 ATOM 7 S SD . MET A 1 1 ? 5.115 -4.589 0.878 1.00 81.44 1 A 1 ATOM 8 C CE . MET A 1 1 ? 6.416 -3.524 1.487 1.00 73.14 1 A 1 ATOM 9 N N . THR A 1 2 ? 2.792 -8.624 3.963 1.00 97.92 2 A 1 ATOM 10 C CA . THR A 1 2 ? 1.486 -9.108 4.408 1.00 98.08 2 A 1 ATOM 11 C C . THR A 1 2 ? 0.374 -8.347 3.679 1.00 98.10 2 A 1 ATOM 12 O O . THR A 1 2 ? 0.632 -7.352 2.995 1.00 97.44 2 A 1 ATOM 13 C CB . THR A 1 2 ? 1.316 -8.938 5.926 1.00 97.50 2 A 1 ATOM 14 O OG1 . THR A 1 2 ? 1.342 -7.570 6.277 1.00 92.90 2 A 1 ATOM 15 C CG2 . THR A 1 2 ? 2.398 -9.673 6.701 1.00 92.66 2 A 1 ATOM 16 N N . MET A 1 3 ? -0.865 -8.816 3.849 1.00 97.63 3 A 1 ATOM 17 C CA . MET A 1 3 ? -2.021 -8.166 3.214 1.00 97.70 3 A 1 ATOM 18 C C . MET A 1 3 ? -2.183 -6.725 3.711 1.00 97.83 3 A 1 ATOM 19 O O . MET A 1 3 ? -2.503 -5.824 2.934 1.00 97.11 3 A 1 ATOM 20 C CB . MET A 1 3 ? -3.295 -8.970 3.501 1.00 96.56 3 A 1 ATOM 21 C CG . MET A 1 3 ? -3.252 -10.391 2.934 1.00 92.31 3 A 1 ATOM 22 S SD . MET A 1 3 ? -3.234 -10.482 1.133 1.00 87.40 3 A 1 ATOM 23 C CE . MET A 1 3 ? -4.942 -10.104 0.768 1.00 77.27 3 A 1 ATOM 24 N N . LYS A 1 4 ? -1.927 -6.506 5.007 1.00 98.04 4 A 1 ATOM 25 C CA . LYS A 1 4 ? -2.013 -5.166 5.599 1.00 98.19 4 A 1 ATOM 26 C C . LYS A 1 4 ? -0.910 -4.247 5.072 1.00 98.34 4 A 1 ATOM 27 O O . LYS A 1 4 ? -1.164 -3.080 4.776 1.00 98.01 4 A 1 ATOM 28 C CB . LYS A 1 4 ? -1.955 -5.246 7.129 1.00 97.74 4 A 1 ATOM 29 C CG . LYS A 1 4 ? -3.220 -5.850 7.733 1.00 92.76 4 A 1 ATOM 30 C CD . LYS A 1 4 ? -3.200 -5.766 9.251 1.00 89.52 4 A 1 ATOM 31 C CE . LYS A 1 4 ? -4.503 -6.271 9.856 1.00 83.40 4 A 1 ATOM 32 N NZ . LYS A 1 4 ? -4.518 -6.117 11.335 1.00 75.75 4 A 1 ATOM 33 N N . LYS A 1 5 ? 0.313 -4.771 4.940 1.00 98.19 5 A 1 ATOM 34 C CA . LYS A 1 5 ? 1.439 -3.999 4.405 1.00 98.35 5 A 1 ATOM 35 C C . LYS A 1 5 ? 1.162 -3.575 2.963 1.00 98.46 5 A 1 ATOM 36 O O . LYS A 1 5 ? 1.459 -2.446 2.578 1.00 98.12 5 A 1 ATOM 37 C CB . LYS A 1 5 ? 2.738 -4.810 4.471 1.00 98.10 5 A 1 ATOM 38 C CG . LYS A 1 5 ? 3.649 -4.434 5.639 1.00 94.40 5 A 1 ATOM 39 C CD . LYS A 1 5 ? 3.045 -4.764 6.986 1.00 90.64 5 A 1 ATOM 40 C CE . LYS A 1 5 ? 4.004 -4.456 8.122 1.00 86.22 5 A 1 ATOM 41 N NZ . LYS A 1 5 ? 3.415 -4.785 9.435 1.00 79.00 5 A 1 ATOM 42 N N . LEU A 1 6 ? 0.599 -4.473 2.181 1.00 98.31 6 A 1 ATOM 43 C CA . LEU A 1 6 ? 0.256 -4.178 0.793 1.00 98.32 6 A 1 ATOM 44 C C . LEU A 1 6 ? -0.830 -3.099 0.726 1.00 98.42 6 A 1 ATOM 45 O O . LEU A 1 6 ? -0.765 -2.192 -0.109 1.00 98.14 6 A 1 ATOM 46 C CB . LEU A 1 6 ? -0.213 -5.472 0.103 1.00 98.10 6 A 1 ATOM 47 C CG . LEU A 1 6 ? -0.360 -5.364 -1.418 1.00 93.00 6 A 1 ATOM 48 C CD1 . LEU A 1 6 ? 0.990 -5.113 -2.090 1.00 89.26 6 A 1 ATOM 49 C CD2 . LEU A 1 6 ? -0.976 -6.642 -1.979 1.00 90.57 6 A 1 ATOM 50 N N . LEU A 1 7 ? -1.809 -3.185 1.623 1.00 98.36 7 A 1 ATOM 51 C CA . LEU A 1 7 ? -2.920 -2.233 1.679 1.00 98.38 7 A 1 ATOM 52 C C . LEU A 1 7 ? -2.437 -0.819 2.004 1.00 98.46 7 A 1 ATOM 53 O O . LEU A 1 7 ? -2.863 0.140 1.353 1.00 98.24 7 A 1 ATOM 54 C CB . LEU A 1 7 ? -3.960 -2.724 2.707 1.00 98.13 7 A 1 ATOM 55 C CG . LEU A 1 7 ? -5.300 -1.977 2.698 1.00 94.14 7 A 1 ATOM 56 C CD1 . LEU A 1 7 ? -6.426 -2.912 3.131 1.00 90.03 7 A 1 ATOM 57 C CD2 . LEU A 1 7 ? -5.278 -0.774 3.631 1.00 91.42 7 A 1 ATOM 58 N N . ILE A 1 8 ? -1.538 -0.681 2.993 1.00 98.38 8 A 1 ATOM 59 C CA . ILE A 1 8 ? -1.044 0.640 3.399 1.00 98.34 8 A 1 ATOM 60 C C . ILE A 1 8 ? -0.185 1.312 2.318 1.00 98.31 8 A 1 ATOM 61 O O . ILE A 1 8 ? 0.011 2.527 2.356 1.00 98.02 8 A 1 ATOM 62 C CB . ILE A 1 8 ? -0.274 0.590 4.743 1.00 98.19 8 A 1 ATOM 63 C CG1 . ILE A 1 8 ? 0.974 -0.290 4.645 1.00 97.47 8 A 1 ATOM 64 C CG2 . ILE A 1 8 ? -1.204 0.132 5.867 1.00 97.25 8 A 1 ATOM 65 C CD1 . ILE A 1 8 ? 1.891 -0.209 5.865 1.00 95.48 8 A 1 ATOM 66 N N . ILE A 1 9 ? 0.329 0.543 1.377 1.00 98.47 9 A 1 ATOM 67 C CA . ILE A 1 9 ? 1.110 1.085 0.263 1.00 98.34 9 A 1 ATOM 68 C C . ILE A 1 9 ? 0.185 1.482 -0.890 1.00 98.28 9 A 1 ATOM 69 O O . ILE A 1 9 ? 0.324 2.563 -1.469 1.00 97.93 9 A 1 ATOM 70 C CB . ILE A 1 9 ? 2.170 0.057 -0.213 1.00 98.18 9 A 1 ATOM 71 C CG1 . ILE A 1 9 ? 3.227 -0.202 0.888 1.00 97.50 9 A 1 ATOM 72 C CG2 . ILE A 1 9 ? 2.849 0.518 -1.506 1.00 97.31 9 A 1 ATOM 73 C CD1 . ILE A 1 9 ? 4.045 1.030 1.284 1.00 95.91 9 A 1 ATOM 74 N N . ILE A 1 10 ? -0.750 0.614 -1.221 1.00 98.35 10 A 1 ATOM 75 C CA . ILE A 1 10 ? -1.655 0.838 -2.350 1.00 98.19 10 A 1 ATOM 76 C C . ILE A 1 10 ? -2.666 1.951 -2.072 1.00 98.21 10 A 1 ATOM 77 O O . ILE A 1 10 ? -2.909 2.798 -2.935 1.00 97.89 10 A 1 ATOM 78 C CB . ILE A 1 10 ? -2.384 -0.476 -2.729 1.00 97.94 10 A 1 ATOM 79 C CG1 . ILE A 1 10 ? -1.371 -1.502 -3.267 1.00 96.62 10 A 1 ATOM 80 C CG2 . ILE A 1 10 ? -3.475 -0.218 -3.771 1.00 96.02 10 A 1 ATOM 81 C CD1 . ILE A 1 10 ? -1.957 -2.880 -3.511 1.00 93.98 10 A 1 ATOM 82 N N . LEU A 1 11 ? -3.251 1.956 -0.876 1.00 98.38 11 A 1 ATOM 83 C CA . LEU A 1 11 ? -4.304 2.914 -0.525 1.00 98.23 11 A 1 ATOM 84 C C . LEU A 1 11 ? -3.880 4.383 -0.689 1.00 98.25 11 A 1 ATOM 85 O O . LEU A 1 11 ? -4.583 5.135 -1.371 1.00 97.91 11 A 1 ATOM 86 C CB . LEU A 1 11 ? -4.827 2.626 0.892 1.00 97.88 11 A 1 ATOM 87 C CG . LEU A 1 11 ? -6.296 2.997 1.109 1.00 94.50 11 A 1 ATOM 88 C CD1 . LEU A 1 11 ? -7.211 2.101 0.266 1.00 91.67 11 A 1 ATOM 89 C CD2 . LEU A 1 11 ? -6.656 2.840 2.585 1.00 92.85 11 A 1 ATOM 90 N N . PRO A 1 12 ? -2.747 4.831 -0.104 1.00 98.43 12 A 1 ATOM 91 C CA . PRO A 1 12 ? -2.326 6.232 -0.273 1.00 98.20 12 A 1 ATOM 92 C C . PRO A 1 12 ? -1.986 6.581 -1.720 1.00 98.23 12 A 1 ATOM 93 O O . PRO A 1 12 ? -2.211 7.716 -2.140 1.00 97.61 12 A 1 ATOM 94 C CB . PRO A 1 12 ? -1.105 6.369 0.641 1.00 97.69 12 A 1 ATOM 95 C CG . PRO A 1 12 ? -0.612 4.976 0.831 1.00 97.24 12 A 1 ATOM 96 C CD . PRO A 1 12 ? -1.860 4.116 0.793 1.00 98.10 12 A 1 ATOM 97 N N . VAL A 1 13 ? -1.476 5.633 -2.489 1.00 98.48 13 A 1 ATOM 98 C CA . VAL A 1 13 ? -1.171 5.856 -3.904 1.00 98.38 13 A 1 ATOM 99 C C . VAL A 1 13 ? -2.458 6.093 -4.696 1.00 98.44 13 A 1 ATOM 100 O O . VAL A 1 13 ? -2.536 7.020 -5.506 1.00 97.92 13 A 1 ATOM 101 C CB . VAL A 1 13 ? -0.379 4.672 -4.495 1.00 97.94 13 A 1 ATOM 102 C CG1 . VAL A 1 13 ? -0.172 4.838 -5.998 1.00 96.48 13 A 1 ATOM 103 C CG2 . VAL A 1 13 ? 0.974 4.556 -3.812 1.00 96.52 13 A 1 ATOM 104 N N . LEU A 1 14 ? -3.471 5.275 -4.445 1.00 98.44 14 A 1 ATOM 105 C CA . LEU A 1 14 ? -4.766 5.424 -5.106 1.00 98.37 14 A 1 ATOM 106 C C . LEU A 1 14 ? -5.442 6.737 -4.715 1.00 98.38 14 A 1 ATOM 107 O O . LEU A 1 14 ? -6.047 7.401 -5.560 1.00 97.80 14 A 1 ATOM 108 C CB . LEU A 1 14 ? -5.680 4.245 -4.748 1.00 98.10 14 A 1 ATOM 109 C CG . LEU A 1 14 ? -5.239 2.898 -5.326 1.00 96.73 14 A 1 ATOM 110 C CD1 . LEU A 1 14 ? -6.143 1.788 -4.806 1.00 94.01 14 A 1 ATOM 111 C CD2 . LEU A 1 14 ? -5.269 2.912 -6.851 1.00 94.14 14 A 1 ATOM 112 N N . LEU A 1 15 ? -5.335 7.120 -3.433 1.00 98.37 15 A 1 ATOM 113 C CA . LEU A 1 15 ? -5.919 8.368 -2.940 1.00 98.14 15 A 1 ATOM 114 C C . LEU A 1 15 ? -5.190 9.596 -3.485 1.00 98.07 15 A 1 ATOM 115 O O . LEU A 1 15 ? -5.813 10.643 -3.678 1.00 97.28 15 A 1 ATOM 116 C CB . LEU A 1 15 ? -5.903 8.382 -1.402 1.00 97.71 15 A 1 ATOM 117 C CG . LEU A 1 15 ? -6.844 7.357 -0.753 1.00 96.37 15 A 1 ATOM 118 C CD1 . LEU A 1 15 ? -6.612 7.317 0.753 1.00 93.32 15 A 1 ATOM 119 C CD2 . LEU A 1 15 ? -8.302 7.686 -1.038 1.00 93.08 15 A 1 ATOM 120 N N . SER A 1 16 ? -3.886 9.482 -3.748 1.00 97.92 16 A 1 ATOM 121 C CA . SER A 1 16 ? -3.089 10.581 -4.312 1.00 97.53 16 A 1 ATOM 122 C C . SER A 1 16 ? -3.539 10.946 -5.725 1.00 97.33 16 A 1 ATOM 123 O O . SER A 1 16 ? -3.522 12.122 -6.090 1.00 94.47 16 A 1 ATOM 124 C CB . SER A 1 16 ? -1.605 10.213 -4.328 1.00 96.01 16 A 1 ATOM 125 O OG . SER A 1 16 ? -1.119 10.056 -3.008 1.00 87.88 16 A 1 ATOM 126 N N . GLY A 1 17 ? -3.953 9.933 -6.494 1.00 95.71 17 A 1 ATOM 127 C CA . GLY A 1 17 ? -4.431 10.142 -7.859 1.00 93.78 17 A 1 ATOM 128 C C . GLY A 1 17 ? -3.354 10.660 -8.804 1.00 91.45 17 A 1 ATOM 129 O O . GLY A 1 17 ? -3.658 11.507 -9.660 1.00 84.22 17 A 1 ATOM 130 O OXT . GLY A 1 17 ? -2.209 10.225 -8.722 1.00 90.88 17 A 1 #