# 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_spkb18800 # _entry.id spkb18800 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "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" "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" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N ? "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 THR 3 1 n LEU 4 1 n TRP 5 1 n THR 6 1 n VAL 7 1 n SER 8 1 n LEU 9 1 n PHE 10 1 n LEU 11 1 n LEU 12 1 n GLY 13 1 n ALA 14 1 n ALA 15 1 n GLN 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 @ 2025-07-08 17:47:05)" _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 92.15 _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 80.82 1 1 A LEU 2 2 89.21 1 2 A THR 3 2 93.93 1 3 A LEU 4 2 94.70 1 4 A TRP 5 2 91.07 1 5 A THR 6 2 95.81 1 6 A VAL 7 2 96.32 1 7 A SER 8 2 95.88 1 8 A LEU 9 2 95.23 1 9 A PHE 10 2 93.86 1 10 A LEU 11 2 96.00 1 11 A LEU 12 2 95.03 1 12 A GLY 13 2 96.93 1 13 A ALA 14 2 96.30 1 14 A ALA 15 2 95.43 1 15 A GLN 16 2 84.52 1 16 A GLY 17 2 78.97 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 THR . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n TRP . 5 A 5 A 6 1 n THR . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n SER . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n PHE . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n GLN . 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 ? -1.718 12.866 -5.903 1.00 86.93 1 A 1 ATOM 2 C CA . MET A 1 1 ? -0.946 11.634 -5.617 1.00 88.23 1 A 1 ATOM 3 C C . MET A 1 1 ? -1.855 10.546 -5.041 1.00 89.41 1 A 1 ATOM 4 O O . MET A 1 1 ? -1.959 10.386 -3.825 1.00 86.35 1 A 1 ATOM 5 C CB . MET A 1 1 ? 0.171 11.936 -4.620 1.00 80.38 1 A 1 ATOM 6 C CG . MET A 1 1 ? 1.239 12.830 -5.219 1.00 76.00 1 A 1 ATOM 7 S SD . MET A 1 1 ? 2.565 13.124 -4.041 1.00 73.42 1 A 1 ATOM 8 C CE . MET A 1 1 ? 3.629 14.173 -5.018 1.00 65.84 1 A 1 ATOM 9 N N . LEU A 1 2 ? -2.515 9.800 -5.919 1.00 89.58 2 A 1 ATOM 10 C CA . LEU A 1 2 ? -3.416 8.731 -5.497 1.00 93.61 2 A 1 ATOM 11 C C . LEU A 1 2 ? -2.674 7.407 -5.332 1.00 95.95 2 A 1 ATOM 12 O O . LEU A 1 2 ? -2.940 6.652 -4.401 1.00 94.64 2 A 1 ATOM 13 C CB . LEU A 1 2 ? -4.546 8.574 -6.520 1.00 91.80 2 A 1 ATOM 14 C CG . LEU A 1 2 ? -5.896 8.268 -5.891 1.00 86.24 2 A 1 ATOM 15 C CD1 . LEU A 1 2 ? -6.651 9.566 -5.592 1.00 82.65 2 A 1 ATOM 16 C CD2 . LEU A 1 2 ? -6.720 7.386 -6.811 1.00 79.23 2 A 1 ATOM 17 N N . THR A 1 3 ? -1.744 7.128 -6.218 1.00 96.26 3 A 1 ATOM 18 C CA . THR A 1 3 ? -0.965 5.886 -6.174 1.00 96.67 3 A 1 ATOM 19 C C . THR A 1 3 ? 0.098 5.924 -5.077 1.00 97.23 3 A 1 ATOM 20 O O . THR A 1 3 ? 0.684 4.897 -4.736 1.00 96.23 3 A 1 ATOM 21 C CB . THR A 1 3 ? -0.287 5.635 -7.530 1.00 95.53 3 A 1 ATOM 22 O OG1 . THR A 1 3 ? -1.110 6.119 -8.586 1.00 88.55 3 A 1 ATOM 23 C CG2 . THR A 1 3 ? -0.030 4.152 -7.743 1.00 87.06 3 A 1 ATOM 24 N N . LEU A 1 4 ? 0.348 7.089 -4.519 1.00 96.94 4 A 1 ATOM 25 C CA . LEU A 1 4 ? 1.359 7.252 -3.474 1.00 97.30 4 A 1 ATOM 26 C C . LEU A 1 4 ? 0.808 6.878 -2.102 1.00 97.62 4 A 1 ATOM 27 O O . LEU A 1 4 ? 1.463 6.194 -1.323 1.00 97.09 4 A 1 ATOM 28 C CB . LEU A 1 4 ? 1.880 8.694 -3.466 1.00 96.99 4 A 1 ATOM 29 C CG . LEU A 1 4 ? 3.156 8.918 -4.282 1.00 93.16 4 A 1 ATOM 30 C CD1 . LEU A 1 4 ? 4.323 8.175 -3.665 1.00 90.06 4 A 1 ATOM 31 C CD2 . LEU A 1 4 ? 2.963 8.500 -5.724 1.00 88.42 4 A 1 ATOM 32 N N . TRP A 1 5 ? -0.405 7.330 -1.801 1.00 96.36 5 A 1 ATOM 33 C CA . TRP A 1 5 ? -1.020 7.048 -0.502 1.00 96.32 5 A 1 ATOM 34 C C . TRP A 1 5 ? -1.275 5.552 -0.326 1.00 97.19 5 A 1 ATOM 35 O O . TRP A 1 5 ? -1.174 5.034 0.784 1.00 96.80 5 A 1 ATOM 36 C CB . TRP A 1 5 ? -2.328 7.826 -0.354 1.00 95.66 5 A 1 ATOM 37 C CG . TRP A 1 5 ? -3.401 7.385 -1.294 1.00 92.78 5 A 1 ATOM 38 C CD1 . TRP A 1 5 ? -3.699 7.940 -2.494 1.00 88.09 5 A 1 ATOM 39 C CD2 . TRP A 1 5 ? -4.316 6.289 -1.112 1.00 90.68 5 A 1 ATOM 40 N NE1 . TRP A 1 5 ? -4.739 7.256 -3.079 1.00 85.97 5 A 1 ATOM 41 C CE2 . TRP A 1 5 ? -5.140 6.236 -2.250 1.00 90.32 5 A 1 ATOM 42 C CE3 . TRP A 1 5 ? -4.521 5.365 -0.091 1.00 87.18 5 A 1 ATOM 43 C CZ2 . TRP A 1 5 ? -6.147 5.276 -2.394 1.00 88.82 5 A 1 ATOM 44 C CZ3 . TRP A 1 5 ? -5.528 4.403 -0.232 1.00 84.05 5 A 1 ATOM 45 C CH2 . TRP A 1 5 ? -6.325 4.369 -1.378 1.00 84.82 5 A 1 ATOM 46 N N . THR A 1 6 ? -1.592 4.881 -1.396 1.00 97.45 6 A 1 ATOM 47 C CA . THR A 1 6 ? -1.853 3.443 -1.355 1.00 97.62 6 A 1 ATOM 48 C C . THR A 1 6 ? -0.598 2.672 -0.955 1.00 97.87 6 A 1 ATOM 49 O O . THR A 1 6 ? -0.664 1.714 -0.187 1.00 97.42 6 A 1 ATOM 50 C CB . THR A 1 6 ? -2.341 2.945 -2.722 1.00 97.04 6 A 1 ATOM 51 O OG1 . THR A 1 6 ? -3.367 3.799 -3.207 1.00 92.17 6 A 1 ATOM 52 C CG2 . THR A 1 6 ? -2.896 1.533 -2.610 1.00 91.11 6 A 1 ATOM 53 N N . VAL A 1 7 ? 0.530 3.080 -1.466 1.00 97.34 7 A 1 ATOM 54 C CA . VAL A 1 7 ? 1.803 2.417 -1.169 1.00 97.18 7 A 1 ATOM 55 C C . VAL A 1 7 ? 2.186 2.622 0.295 1.00 97.50 7 A 1 ATOM 56 O O . VAL A 1 7 ? 2.780 1.747 0.921 1.00 96.96 7 A 1 ATOM 57 C CB . VAL A 1 7 ? 2.924 2.948 -2.082 1.00 96.59 7 A 1 ATOM 58 C CG1 . VAL A 1 7 ? 4.216 2.181 -1.857 1.00 94.27 7 A 1 ATOM 59 C CG2 . VAL A 1 7 ? 2.511 2.862 -3.540 1.00 94.38 7 A 1 ATOM 60 N N . SER A 1 8 ? 1.844 3.766 0.840 1.00 97.09 8 A 1 ATOM 61 C CA . SER A 1 8 ? 2.165 4.090 2.230 1.00 97.02 8 A 1 ATOM 62 C C . SER A 1 8 ? 1.457 3.138 3.192 1.00 97.43 8 A 1 ATOM 63 O O . SER A 1 8 ? 2.044 2.665 4.161 1.00 97.01 8 A 1 ATOM 64 C CB . SER A 1 8 ? 1.764 5.529 2.537 1.00 96.49 8 A 1 ATOM 65 O OG . SER A 1 8 ? 2.640 6.105 3.468 1.00 90.23 8 A 1 ATOM 66 N N . LEU A 1 9 ? 0.196 2.845 2.921 1.00 97.06 9 A 1 ATOM 67 C CA . LEU A 1 9 ? -0.587 1.941 3.761 1.00 97.15 9 A 1 ATOM 68 C C . LEU A 1 9 ? -0.177 0.488 3.545 1.00 97.55 9 A 1 ATOM 69 O O . LEU A 1 9 ? -0.198 -0.313 4.478 1.00 97.39 9 A 1 ATOM 70 C CB . LEU A 1 9 ? -2.075 2.118 3.453 1.00 96.86 9 A 1 ATOM 71 C CG . LEU A 1 9 ? -2.697 3.362 4.076 1.00 93.71 9 A 1 ATOM 72 C CD1 . LEU A 1 9 ? -3.859 3.862 3.230 1.00 91.32 9 A 1 ATOM 73 C CD2 . LEU A 1 9 ? -3.181 3.053 5.488 1.00 90.78 9 A 1 ATOM 74 N N . PHE A 1 10 ? 0.177 0.151 2.317 1.00 96.69 10 A 1 ATOM 75 C CA . PHE A 1 10 ? 0.587 -1.210 1.985 1.00 96.52 10 A 1 ATOM 76 C C . PHE A 1 10 ? 1.948 -1.540 2.595 1.00 97.04 10 A 1 ATOM 77 O O . PHE A 1 10 ? 2.150 -2.631 3.123 1.00 96.66 10 A 1 ATOM 78 C CB . PHE A 1 10 ? 0.641 -1.372 0.469 1.00 96.30 10 A 1 ATOM 79 C CG . PHE A 1 10 ? 0.364 -2.784 0.030 1.00 94.59 10 A 1 ATOM 80 C CD1 . PHE A 1 10 ? 1.389 -3.712 -0.055 1.00 91.15 10 A 1 ATOM 81 C CD2 . PHE A 1 10 ? -0.928 -3.179 -0.290 1.00 91.32 10 A 1 ATOM 82 C CE1 . PHE A 1 10 ? 1.133 -5.015 -0.451 1.00 90.70 10 A 1 ATOM 83 C CE2 . PHE A 1 10 ? -1.188 -4.482 -0.688 1.00 90.38 10 A 1 ATOM 84 C CZ . PHE A 1 10 ? -0.157 -5.403 -0.768 1.00 91.14 10 A 1 ATOM 85 N N . LEU A 1 11 ? 2.864 -0.598 2.529 1.00 97.32 11 A 1 ATOM 86 C CA . LEU A 1 11 ? 4.204 -0.795 3.078 1.00 97.30 11 A 1 ATOM 87 C C . LEU A 1 11 ? 4.187 -0.807 4.600 1.00 97.41 11 A 1 ATOM 88 O O . LEU A 1 11 ? 4.766 -1.689 5.231 1.00 97.12 11 A 1 ATOM 89 C CB . LEU A 1 11 ? 5.136 0.309 2.579 1.00 97.18 11 A 1 ATOM 90 C CG . LEU A 1 11 ? 5.871 -0.046 1.293 1.00 95.45 11 A 1 ATOM 91 C CD1 . LEU A 1 11 ? 6.178 1.207 0.490 1.00 93.38 11 A 1 ATOM 92 C CD2 . LEU A 1 11 ? 7.150 -0.791 1.610 1.00 92.87 11 A 1 ATOM 93 N N . LEU A 1 12 ? 3.522 0.160 5.197 1.00 97.54 12 A 1 ATOM 94 C CA . LEU A 1 12 ? 3.437 0.250 6.653 1.00 97.06 12 A 1 ATOM 95 C C . LEU A 1 12 ? 2.575 -0.866 7.226 1.00 97.15 12 A 1 ATOM 96 O O . LEU A 1 12 ? 2.860 -1.381 8.308 1.00 96.53 12 A 1 ATOM 97 C CB . LEU A 1 12 ? 2.860 1.606 7.051 1.00 96.64 12 A 1 ATOM 98 C CG . LEU A 1 12 ? 3.835 2.767 6.883 1.00 93.73 12 A 1 ATOM 99 C CD1 . LEU A 1 12 ? 3.085 4.080 6.783 1.00 91.08 12 A 1 ATOM 100 C CD2 . LEU A 1 12 ? 4.803 2.809 8.060 1.00 90.55 12 A 1 ATOM 101 N N . GLY A 1 13 ? 1.524 -1.231 6.514 1.00 97.24 13 A 1 ATOM 102 C CA . GLY A 1 13 ? 0.638 -2.301 6.965 1.00 96.86 13 A 1 ATOM 103 C C . GLY A 1 13 ? 1.309 -3.656 6.934 1.00 97.23 13 A 1 ATOM 104 O O . GLY A 1 13 ? 1.082 -4.490 7.809 1.00 96.39 13 A 1 ATOM 105 N N . ALA A 1 14 ? 2.147 -3.894 5.934 1.00 97.02 14 A 1 ATOM 106 C CA . ALA A 1 14 ? 2.862 -5.162 5.794 1.00 96.69 14 A 1 ATOM 107 C C . ALA A 1 14 ? 3.884 -5.342 6.911 1.00 96.97 14 A 1 ATOM 108 O O . ALA A 1 14 ? 4.082 -6.447 7.410 1.00 95.36 14 A 1 ATOM 109 C CB . ALA A 1 14 ? 3.547 -5.225 4.436 1.00 95.46 14 A 1 ATOM 110 N N . ALA A 1 15 ? 4.537 -4.270 7.309 1.00 96.60 15 A 1 ATOM 111 C CA . ALA A 1 15 ? 5.553 -4.300 8.362 1.00 96.02 15 A 1 ATOM 112 C C . ALA A 1 15 ? 4.985 -3.800 9.689 1.00 95.94 15 A 1 ATOM 113 O O . ALA A 1 15 ? 5.551 -2.913 10.333 1.00 93.82 15 A 1 ATOM 114 C CB . ALA A 1 15 ? 6.751 -3.455 7.948 1.00 94.79 15 A 1 ATOM 115 N N . GLN A 1 16 ? 3.854 -4.381 10.096 1.00 94.56 16 A 1 ATOM 116 C CA . GLN A 1 16 ? 3.198 -3.983 11.343 1.00 92.39 16 A 1 ATOM 117 C C . GLN A 1 16 ? 3.805 -4.690 12.552 1.00 90.51 16 A 1 ATOM 118 O O . GLN A 1 16 ? 4.017 -4.083 13.600 1.00 83.73 16 A 1 ATOM 119 C CB . GLN A 1 16 ? 1.703 -4.292 11.262 1.00 88.78 16 A 1 ATOM 120 C CG . GLN A 1 16 ? 0.858 -3.185 11.853 1.00 84.22 16 A 1 ATOM 121 C CD . GLN A 1 16 ? -0.620 -3.531 11.855 1.00 80.54 16 A 1 ATOM 122 O OE1 . GLN A 1 16 ? -1.055 -4.447 12.541 1.00 73.72 16 A 1 ATOM 123 N NE2 . GLN A 1 16 ? -1.417 -2.812 11.095 1.00 72.19 16 A 1 ATOM 124 N N . GLY A 1 17 ? 4.089 -5.983 12.426 1.00 88.67 17 A 1 ATOM 125 C CA . GLY A 1 17 ? 4.677 -6.742 13.519 1.00 82.79 17 A 1 ATOM 126 C C . GLY A 1 17 ? 6.182 -6.834 13.455 1.00 78.33 17 A 1 ATOM 127 O O . GLY A 1 17 ? 6.777 -6.361 12.478 1.00 69.87 17 A 1 ATOM 128 O OXT . GLY A 1 17 ? 6.782 -7.399 14.403 1.00 75.21 17 A 1 #