# 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_spkb11222 # _entry.id spkb11222 # 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 H15 N4 O2" 175.209 ARG y ARGININE C(C[C@@H](C(=O)O)N)CNC(=[NH2+])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" "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 ARG 2 1 n ARG 3 1 n PHE 4 1 n PHE 5 1 n TRP 6 1 n LEU 7 1 n VAL 8 1 n ALA 9 1 n ALA 10 1 n ALA 11 1 n LEU 12 1 n LEU 13 1 n LEU 14 1 n ALA 15 1 n GLY 16 # _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 @ 2025-07-09 00:59:59)" _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 95.51 _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 90.51 1 1 A ARG 2 2 89.42 1 2 A ARG 3 2 91.37 1 3 A PHE 4 2 96.43 1 4 A PHE 5 2 96.90 1 5 A TRP 6 2 96.52 1 6 A LEU 7 2 97.64 1 7 A VAL 8 2 98.29 1 8 A ALA 9 2 98.61 1 9 A ALA 10 2 98.55 1 10 A ALA 11 2 98.64 1 11 A LEU 12 2 97.63 1 12 A LEU 13 2 97.38 1 13 A LEU 14 2 97.34 1 14 A ALA 15 2 97.59 1 15 A GLY 16 2 90.18 1 16 # _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 ARG . 2 A 2 A 3 1 n ARG . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n PHE . 5 A 5 A 6 1 n TRP . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n GLY . 16 A 16 # _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 ? 0.499 9.699 5.946 1.00 95.93 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.587 8.728 6.191 1.00 96.37 1 A 1 ATOM 3 C C . MET A 1 1 ? 2.009 8.074 4.873 1.00 96.88 1 A 1 ATOM 4 O O . MET A 1 1 ? 1.169 7.810 4.018 1.00 95.16 1 A 1 ATOM 5 C CB . MET A 1 1 ? 1.127 7.649 7.170 1.00 93.68 1 A 1 ATOM 6 C CG . MET A 1 1 ? 0.882 8.208 8.568 1.00 87.63 1 A 1 ATOM 7 S SD . MET A 1 1 ? 0.281 6.940 9.702 1.00 84.21 1 A 1 ATOM 8 C CE . MET A 1 1 ? 0.172 7.890 11.213 1.00 74.21 1 A 1 ATOM 9 N N . ARG A 1 2 ? 3.310 7.811 4.702 1.00 97.37 2 A 1 ATOM 10 C CA . ARG A 1 2 ? 3.832 7.198 3.467 1.00 97.85 2 A 1 ATOM 11 C C . ARG A 1 2 ? 3.396 5.732 3.334 1.00 98.29 2 A 1 ATOM 12 O O . ARG A 1 2 ? 3.193 5.243 2.227 1.00 97.61 2 A 1 ATOM 13 C CB . ARG A 1 2 ? 5.367 7.295 3.448 1.00 96.80 2 A 1 ATOM 14 C CG . ARG A 1 2 ? 5.857 8.735 3.313 1.00 91.16 2 A 1 ATOM 15 C CD . ARG A 1 2 ? 7.376 8.778 3.226 1.00 89.47 2 A 1 ATOM 16 N NE . ARG A 1 2 ? 7.867 10.159 3.142 1.00 83.85 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? 9.144 10.492 3.051 1.00 81.19 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? 10.090 9.580 3.022 1.00 75.25 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? 9.485 11.764 2.985 1.00 74.77 2 A 1 ATOM 20 N N . ARG A 1 3 ? 3.263 5.042 4.453 1.00 98.19 3 A 1 ATOM 21 C CA . ARG A 1 3 ? 2.868 3.629 4.461 1.00 98.34 3 A 1 ATOM 22 C C . ARG A 1 3 ? 1.405 3.448 4.056 1.00 98.60 3 A 1 ATOM 23 O O . ARG A 1 3 ? 1.049 2.411 3.497 1.00 98.23 3 A 1 ATOM 24 C CB . ARG A 1 3 ? 3.105 3.035 5.854 1.00 97.73 3 A 1 ATOM 25 C CG . ARG A 1 3 ? 4.593 2.884 6.187 1.00 93.71 3 A 1 ATOM 26 C CD . ARG A 1 3 ? 5.178 1.637 5.523 1.00 91.47 3 A 1 ATOM 27 N NE . ARG A 1 3 ? 6.604 1.475 5.829 1.00 86.43 3 A 1 ATOM 28 C CZ . ARG A 1 3 ? 7.319 0.395 5.552 1.00 84.95 3 A 1 ATOM 29 N NH1 . ARG A 1 3 ? 6.776 -0.648 4.969 1.00 78.84 3 A 1 ATOM 30 N NH2 . ARG A 1 3 ? 8.599 0.354 5.864 1.00 78.57 3 A 1 ATOM 31 N N . PHE A 1 4 ? 0.575 4.437 4.319 1.00 98.58 4 A 1 ATOM 32 C CA . PHE A 1 4 ? -0.844 4.368 3.979 1.00 98.67 4 A 1 ATOM 33 C C . PHE A 1 4 ? -1.036 4.231 2.468 1.00 98.75 4 A 1 ATOM 34 O O . PHE A 1 4 ? -1.855 3.430 2.012 1.00 98.49 4 A 1 ATOM 35 C CB . PHE A 1 4 ? -1.556 5.612 4.502 1.00 98.46 4 A 1 ATOM 36 C CG . PHE A 1 4 ? -3.048 5.520 4.355 1.00 97.21 4 A 1 ATOM 37 C CD1 . PHE A 1 4 ? -3.801 4.757 5.245 1.00 94.68 4 A 1 ATOM 38 C CD2 . PHE A 1 4 ? -3.701 6.189 3.321 1.00 94.80 4 A 1 ATOM 39 C CE1 . PHE A 1 4 ? -5.181 4.662 5.102 1.00 93.66 4 A 1 ATOM 40 C CE2 . PHE A 1 4 ? -5.084 6.095 3.172 1.00 93.88 4 A 1 ATOM 41 C CZ . PHE A 1 4 ? -5.824 5.328 4.067 1.00 93.53 4 A 1 ATOM 42 N N . PHE A 1 5 ? -0.266 4.997 1.699 1.00 98.59 5 A 1 ATOM 43 C CA . PHE A 1 5 ? -0.319 4.935 0.239 1.00 98.66 5 A 1 ATOM 44 C C . PHE A 1 5 ? 0.065 3.542 -0.265 1.00 98.72 5 A 1 ATOM 45 O O . PHE A 1 5 ? -0.591 2.996 -1.156 1.00 98.57 5 A 1 ATOM 46 C CB . PHE A 1 5 ? 0.617 5.994 -0.345 1.00 98.49 5 A 1 ATOM 47 C CG . PHE A 1 5 ? 0.663 5.969 -1.850 1.00 97.82 5 A 1 ATOM 48 C CD1 . PHE A 1 5 ? 1.684 5.295 -2.519 1.00 95.56 5 A 1 ATOM 49 C CD2 . PHE A 1 5 ? -0.334 6.598 -2.592 1.00 95.50 5 A 1 ATOM 50 C CE1 . PHE A 1 5 ? 1.710 5.258 -3.911 1.00 94.46 5 A 1 ATOM 51 C CE2 . PHE A 1 5 ? -0.309 6.557 -3.983 1.00 94.72 5 A 1 ATOM 52 C CZ . PHE A 1 5 ? 0.714 5.887 -4.641 1.00 94.85 5 A 1 ATOM 53 N N . TRP A 1 6 ? 1.109 2.960 0.322 1.00 98.55 6 A 1 ATOM 54 C CA . TRP A 1 6 ? 1.567 1.633 -0.071 1.00 98.55 6 A 1 ATOM 55 C C . TRP A 1 6 ? 0.550 0.560 0.305 1.00 98.65 6 A 1 ATOM 56 O O . TRP A 1 6 ? 0.365 -0.399 -0.443 1.00 98.54 6 A 1 ATOM 57 C CB . TRP A 1 6 ? 2.931 1.334 0.567 1.00 98.33 6 A 1 ATOM 58 C CG . TRP A 1 6 ? 4.075 1.808 -0.275 1.00 97.18 6 A 1 ATOM 59 C CD1 . TRP A 1 6 ? 5.029 2.703 0.087 1.00 95.33 6 A 1 ATOM 60 C CD2 . TRP A 1 6 ? 4.400 1.402 -1.629 1.00 96.70 6 A 1 ATOM 61 N NE1 . TRP A 1 6 ? 5.926 2.879 -0.955 1.00 94.93 6 A 1 ATOM 62 C CE2 . TRP A 1 6 ? 5.561 2.095 -2.023 1.00 96.41 6 A 1 ATOM 63 C CE3 . TRP A 1 6 ? 3.813 0.510 -2.540 1.00 95.20 6 A 1 ATOM 64 C CZ2 . TRP A 1 6 ? 6.139 1.919 -3.294 1.00 94.71 6 A 1 ATOM 65 C CZ3 . TRP A 1 6 ? 4.392 0.337 -3.806 1.00 94.14 6 A 1 ATOM 66 C CH2 . TRP A 1 6 ? 5.538 1.036 -4.169 1.00 94.13 6 A 1 ATOM 67 N N . LEU A 1 7 ? -0.114 0.713 1.437 1.00 98.67 7 A 1 ATOM 68 C CA . LEU A 1 7 ? -1.127 -0.246 1.875 1.00 98.70 7 A 1 ATOM 69 C C . LEU A 1 7 ? -2.307 -0.272 0.901 1.00 98.76 7 A 1 ATOM 70 O O . LEU A 1 7 ? -2.785 -1.345 0.532 1.00 98.69 7 A 1 ATOM 71 C CB . LEU A 1 7 ? -1.599 0.114 3.288 1.00 98.62 7 A 1 ATOM 72 C CG . LEU A 1 7 ? -0.609 -0.286 4.388 1.00 97.32 7 A 1 ATOM 73 C CD1 . LEU A 1 7 ? -0.950 0.424 5.692 1.00 95.08 7 A 1 ATOM 74 C CD2 . LEU A 1 7 ? -0.630 -1.796 4.613 1.00 95.31 7 A 1 ATOM 75 N N . VAL A 1 8 ? -2.745 0.887 0.476 1.00 98.65 8 A 1 ATOM 76 C CA . VAL A 1 8 ? -3.847 0.989 -0.482 1.00 98.65 8 A 1 ATOM 77 C C . VAL A 1 8 ? -3.416 0.456 -1.848 1.00 98.72 8 A 1 ATOM 78 O O . VAL A 1 8 ? -4.159 -0.300 -2.485 1.00 98.69 8 A 1 ATOM 79 C CB . VAL A 1 8 ? -4.337 2.445 -0.592 1.00 98.43 8 A 1 ATOM 80 C CG1 . VAL A 1 8 ? -5.426 2.583 -1.645 1.00 97.43 8 A 1 ATOM 81 C CG2 . VAL A 1 8 ? -4.873 2.924 0.748 1.00 97.46 8 A 1 ATOM 82 N N . ALA A 1 9 ? -2.221 0.814 -2.279 1.00 98.65 9 A 1 ATOM 83 C CA . ALA A 1 9 ? -1.693 0.358 -3.563 1.00 98.64 9 A 1 ATOM 84 C C . ALA A 1 9 ? -1.499 -1.160 -3.582 1.00 98.73 9 A 1 ATOM 85 O O . ALA A 1 9 ? -1.836 -1.813 -4.570 1.00 98.65 9 A 1 ATOM 86 C CB . ALA A 1 9 ? -0.372 1.071 -3.847 1.00 98.39 9 A 1 ATOM 87 N N . ALA A 1 10 ? -0.988 -1.723 -2.495 1.00 98.64 10 A 1 ATOM 88 C CA . ALA A 1 10 ? -0.780 -3.166 -2.389 1.00 98.60 10 A 1 ATOM 89 C C . ALA A 1 10 ? -2.108 -3.917 -2.403 1.00 98.69 10 A 1 ATOM 90 O O . ALA A 1 10 ? -2.226 -4.961 -3.044 1.00 98.53 10 A 1 ATOM 91 C CB . ALA A 1 10 ? -0.007 -3.481 -1.109 1.00 98.30 10 A 1 ATOM 92 N N . ALA A 1 11 ? -3.104 -3.391 -1.713 1.00 98.71 11 A 1 ATOM 93 C CA . ALA A 1 11 ? -4.432 -3.998 -1.687 1.00 98.69 11 A 1 ATOM 94 C C . ALA A 1 11 ? -5.058 -3.995 -3.082 1.00 98.75 11 A 1 ATOM 95 O O . ALA A 1 11 ? -5.677 -4.982 -3.487 1.00 98.56 11 A 1 ATOM 96 C CB . ALA A 1 11 ? -5.316 -3.245 -0.697 1.00 98.50 11 A 1 ATOM 97 N N . LEU A 1 12 ? -4.892 -2.905 -3.808 1.00 98.76 12 A 1 ATOM 98 C CA . LEU A 1 12 ? -5.405 -2.783 -5.170 1.00 98.73 12 A 1 ATOM 99 C C . LEU A 1 12 ? -4.691 -3.749 -6.114 1.00 98.76 12 A 1 ATOM 100 O O . LEU A 1 12 ? -5.335 -4.376 -6.962 1.00 98.60 12 A 1 ATOM 101 C CB . LEU A 1 12 ? -5.229 -1.341 -5.653 1.00 98.56 12 A 1 ATOM 102 C CG . LEU A 1 12 ? -6.211 -0.952 -6.757 1.00 97.37 12 A 1 ATOM 103 C CD1 . LEU A 1 12 ? -7.508 -0.417 -6.153 1.00 95.11 12 A 1 ATOM 104 C CD2 . LEU A 1 12 ? -5.607 0.094 -7.676 1.00 95.17 12 A 1 ATOM 105 N N . LEU A 1 13 ? -3.380 -3.887 -5.958 1.00 98.69 13 A 1 ATOM 106 C CA . LEU A 1 13 ? -2.576 -4.788 -6.784 1.00 98.64 13 A 1 ATOM 107 C C . LEU A 1 13 ? -2.950 -6.247 -6.543 1.00 98.67 13 A 1 ATOM 108 O O . LEU A 1 13 ? -3.011 -7.041 -7.484 1.00 98.42 13 A 1 ATOM 109 C CB . LEU A 1 13 ? -1.087 -4.575 -6.492 1.00 98.45 13 A 1 ATOM 110 C CG . LEU A 1 13 ? -0.274 -4.242 -7.743 1.00 97.13 13 A 1 ATOM 111 C CD1 . LEU A 1 13 ? -0.174 -2.739 -7.943 1.00 94.74 13 A 1 ATOM 112 C CD2 . LEU A 1 13 ? 1.114 -4.844 -7.643 1.00 94.31 13 A 1 ATOM 113 N N . LEU A 1 14 ? -3.201 -6.604 -5.292 1.00 98.74 14 A 1 ATOM 114 C CA . LEU A 1 14 ? -3.568 -7.972 -4.933 1.00 98.66 14 A 1 ATOM 115 C C . LEU A 1 14 ? -5.005 -8.289 -5.339 1.00 98.65 14 A 1 ATOM 116 O O . LEU A 1 14 ? -5.313 -9.434 -5.682 1.00 98.27 14 A 1 ATOM 117 C CB . LEU A 1 14 ? -3.387 -8.162 -3.424 1.00 98.43 14 A 1 ATOM 118 C CG . LEU A 1 14 ? -1.921 -8.294 -3.001 1.00 97.35 14 A 1 ATOM 119 C CD1 . LEU A 1 14 ? -1.779 -8.050 -1.508 1.00 94.58 14 A 1 ATOM 120 C CD2 . LEU A 1 14 ? -1.389 -9.682 -3.338 1.00 94.08 14 A 1 ATOM 121 N N . ALA A 1 15 ? -5.869 -7.307 -5.289 1.00 98.53 15 A 1 ATOM 122 C CA . ALA A 1 15 ? -7.271 -7.483 -5.654 1.00 98.24 15 A 1 ATOM 123 C C . ALA A 1 15 ? -7.465 -7.518 -7.171 1.00 98.10 15 A 1 ATOM 124 O O . ALA A 1 15 ? -8.378 -8.192 -7.660 1.00 95.63 15 A 1 ATOM 125 C CB . ALA A 1 15 ? -8.105 -6.365 -5.028 1.00 97.46 15 A 1 ATOM 126 N N . GLY A 1 16 ? -6.633 -6.794 -7.899 1.00 95.98 16 A 1 ATOM 127 C CA . GLY A 1 16 ? -6.701 -6.732 -9.364 1.00 93.38 16 A 1 ATOM 128 C C . GLY A 1 16 ? -5.910 -7.826 -10.026 1.00 90.10 16 A 1 ATOM 129 O O . GLY A 1 16 ? -6.494 -8.588 -10.818 1.00 81.70 16 A 1 ATOM 130 O OXT . GLY A 1 16 ? -4.697 -7.894 -9.765 1.00 89.75 16 A 1 #