# 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_spkb30136 # _entry.id spkb30136 # 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 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[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 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" "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 LYS 2 1 n LEU 3 1 n GLU 4 1 n SER 5 1 n ILE 6 1 n ALA 7 1 n VAL 8 1 n PHE 9 1 n ALA 10 1 n GLY 11 1 n ILE 12 1 n VAL 13 1 n SER 14 1 n THR 15 1 n ALA 16 1 n LEU 17 1 n ALA 18 # _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 @ 2025-07-11 13:08:20)" _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 95.27 _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 86.23 1 1 A LYS 2 2 88.31 1 2 A LEU 3 2 94.19 1 3 A GLU 4 2 93.35 1 4 A SER 5 2 96.59 1 5 A ILE 6 2 96.52 1 6 A ALA 7 2 98.13 1 7 A VAL 8 2 97.99 1 8 A PHE 9 2 96.55 1 9 A ALA 10 2 98.15 1 10 A GLY 11 2 98.46 1 11 A ILE 12 2 97.50 1 12 A VAL 13 2 98.00 1 13 A SER 14 2 96.98 1 14 A THR 15 2 97.71 1 15 A ALA 16 2 98.17 1 16 A LEU 17 2 95.91 1 17 A ALA 18 2 92.63 1 18 # _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 LYS . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n GLU . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n VAL . 8 A 8 A 9 1 n PHE . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n THR . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n ALA . 18 A 18 # _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 ? -10.526 -3.052 7.802 1.00 89.33 1 A 1 ATOM 2 C CA . MET A 1 1 ? -9.150 -2.711 7.415 1.00 92.64 1 A 1 ATOM 3 C C . MET A 1 1 ? -8.695 -1.457 8.154 1.00 94.09 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.408 -0.457 8.181 1.00 90.62 1 A 1 ATOM 5 C CB . MET A 1 1 ? -9.050 -2.479 5.904 1.00 87.66 1 A 1 ATOM 6 C CG . MET A 1 1 ? -7.630 -2.313 5.417 1.00 83.96 1 A 1 ATOM 7 S SD . MET A 1 1 ? -7.502 -2.102 3.628 1.00 81.09 1 A 1 ATOM 8 C CE . MET A 1 1 ? -7.978 -3.715 3.069 1.00 70.48 1 A 1 ATOM 9 N N . LYS A 1 2 ? -7.527 -1.505 8.747 1.00 91.11 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -7.000 -0.378 9.514 1.00 95.33 2 A 1 ATOM 11 C C . LYS A 1 2 ? -6.441 0.705 8.594 1.00 95.88 2 A 1 ATOM 12 O O . LYS A 1 2 ? -5.936 0.414 7.512 1.00 95.43 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -5.905 -0.859 10.466 1.00 92.37 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -6.417 -1.793 11.548 1.00 86.56 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -5.285 -2.210 12.478 1.00 85.18 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -5.795 -3.129 13.572 1.00 79.44 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -4.691 -3.565 14.473 1.00 73.45 2 A 1 ATOM 18 N N . LEU A 1 3 ? -6.512 1.957 9.049 1.00 94.90 3 A 1 ATOM 19 C CA . LEU A 1 3 ? -5.986 3.086 8.283 1.00 96.95 3 A 1 ATOM 20 C C . LEU A 1 3 ? -4.470 2.978 8.142 1.00 97.78 3 A 1 ATOM 21 O O . LEU A 1 3 ? -3.893 3.431 7.154 1.00 97.04 3 A 1 ATOM 22 C CB . LEU A 1 3 ? -6.354 4.401 8.973 1.00 95.80 3 A 1 ATOM 23 C CG . LEU A 1 3 ? -7.854 4.703 8.987 1.00 92.92 3 A 1 ATOM 24 C CD1 . LEU A 1 3 ? -8.130 5.929 9.845 1.00 90.01 3 A 1 ATOM 25 C CD2 . LEU A 1 3 ? -8.368 4.929 7.570 1.00 88.13 3 A 1 ATOM 26 N N . GLU A 1 4 ? -3.824 2.368 9.140 1.00 97.17 4 A 1 ATOM 27 C CA . GLU A 1 4 ? -2.373 2.190 9.126 1.00 97.72 4 A 1 ATOM 28 C C . GLU A 1 4 ? -1.938 1.378 7.911 1.00 98.11 4 A 1 ATOM 29 O O . GLU A 1 4 ? -0.943 1.699 7.262 1.00 97.73 4 A 1 ATOM 30 C CB . GLU A 1 4 ? -1.921 1.486 10.403 1.00 97.14 4 A 1 ATOM 31 C CG . GLU A 1 4 ? -2.132 2.336 11.646 1.00 92.57 4 A 1 ATOM 32 C CD . GLU A 1 4 ? -1.702 1.602 12.895 1.00 89.95 4 A 1 ATOM 33 O OE1 . GLU A 1 4 ? -2.357 0.607 13.241 1.00 84.66 4 A 1 ATOM 34 O OE2 . GLU A 1 4 ? -0.707 2.005 13.515 1.00 85.11 4 A 1 ATOM 35 N N . SER A 1 5 ? -2.686 0.337 7.588 1.00 97.76 5 A 1 ATOM 36 C CA . SER A 1 5 ? -2.382 -0.516 6.442 1.00 98.18 5 A 1 ATOM 37 C C . SER A 1 5 ? -2.486 0.271 5.139 1.00 98.46 5 A 1 ATOM 38 O O . SER A 1 5 ? -1.665 0.116 4.236 1.00 98.16 5 A 1 ATOM 39 C CB . SER A 1 5 ? -3.333 -1.709 6.405 1.00 97.66 5 A 1 ATOM 40 O OG . SER A 1 5 ? -3.188 -2.495 7.575 1.00 89.35 5 A 1 ATOM 41 N N . ILE A 1 6 ? -3.498 1.121 5.050 1.00 97.85 6 A 1 ATOM 42 C CA . ILE A 1 6 ? -3.708 1.941 3.863 1.00 98.07 6 A 1 ATOM 43 C C . ILE A 1 6 ? -2.573 2.949 3.698 1.00 98.37 6 A 1 ATOM 44 O O . ILE A 1 6 ? -2.048 3.137 2.597 1.00 98.25 6 A 1 ATOM 45 C CB . ILE A 1 6 ? -5.057 2.672 3.943 1.00 97.88 6 A 1 ATOM 46 C CG1 . ILE A 1 6 ? -6.205 1.654 4.021 1.00 95.40 6 A 1 ATOM 47 C CG2 . ILE A 1 6 ? -5.237 3.577 2.723 1.00 94.78 6 A 1 ATOM 48 C CD1 . ILE A 1 6 ? -7.546 2.293 4.341 1.00 91.53 6 A 1 ATOM 49 N N . ALA A 1 7 ? -2.198 3.595 4.794 1.00 98.08 7 A 1 ATOM 50 C CA . ALA A 1 7 ? -1.135 4.595 4.765 1.00 98.19 7 A 1 ATOM 51 C C . ALA A 1 7 ? 0.200 3.977 4.362 1.00 98.40 7 A 1 ATOM 52 O O . ALA A 1 7 ? 0.944 4.545 3.558 1.00 98.19 7 A 1 ATOM 53 C CB . ALA A 1 7 ? -1.011 5.261 6.132 1.00 97.78 7 A 1 ATOM 54 N N . VAL A 1 8 ? 0.503 2.804 4.915 1.00 98.24 8 A 1 ATOM 55 C CA . VAL A 1 8 ? 1.754 2.109 4.607 1.00 98.44 8 A 1 ATOM 56 C C . VAL A 1 8 ? 1.786 1.685 3.143 1.00 98.57 8 A 1 ATOM 57 O O . VAL A 1 8 ? 2.789 1.870 2.450 1.00 98.41 8 A 1 ATOM 58 C CB . VAL A 1 8 ? 1.935 0.882 5.514 1.00 98.16 8 A 1 ATOM 59 C CG1 . VAL A 1 8 ? 3.136 0.054 5.077 1.00 97.12 8 A 1 ATOM 60 C CG2 . VAL A 1 8 ? 2.108 1.321 6.958 1.00 96.99 8 A 1 ATOM 61 N N . PHE A 1 9 ? 0.679 1.116 2.670 1.00 97.95 9 A 1 ATOM 62 C CA . PHE A 1 9 ? 0.596 0.662 1.283 1.00 98.08 9 A 1 ATOM 63 C C . PHE A 1 9 ? 0.811 1.820 0.316 1.00 98.31 9 A 1 ATOM 64 O O . PHE A 1 9 ? 1.546 1.696 -0.667 1.00 98.14 9 A 1 ATOM 65 C CB . PHE A 1 9 ? -0.764 0.014 1.031 1.00 97.85 9 A 1 ATOM 66 C CG . PHE A 1 9 ? -0.862 -0.623 -0.331 1.00 96.89 9 A 1 ATOM 67 C CD1 . PHE A 1 9 ? -0.282 -1.861 -0.567 1.00 95.32 9 A 1 ATOM 68 C CD2 . PHE A 1 9 ? -1.533 0.013 -1.359 1.00 95.49 9 A 1 ATOM 69 C CE1 . PHE A 1 9 ? -0.361 -2.456 -1.815 1.00 94.88 9 A 1 ATOM 70 C CE2 . PHE A 1 9 ? -1.614 -0.575 -2.618 1.00 94.48 9 A 1 ATOM 71 C CZ . PHE A 1 9 ? -1.026 -1.809 -2.847 1.00 94.63 9 A 1 ATOM 72 N N . ALA A 1 10 ? 0.172 2.950 0.599 1.00 98.21 10 A 1 ATOM 73 C CA . ALA A 1 10 ? 0.306 4.133 -0.248 1.00 98.24 10 A 1 ATOM 74 C C . ALA A 1 10 ? 1.754 4.621 -0.288 1.00 98.37 10 A 1 ATOM 75 O O . ALA A 1 10 ? 2.256 5.016 -1.342 1.00 98.08 10 A 1 ATOM 76 C CB . ALA A 1 10 ? -0.606 5.241 0.265 1.00 97.86 10 A 1 ATOM 77 N N . GLY A 1 11 ? 2.421 4.589 0.858 1.00 98.41 11 A 1 ATOM 78 C CA . GLY A 1 11 ? 3.815 5.014 0.940 1.00 98.39 11 A 1 ATOM 79 C C . GLY A 1 11 ? 4.744 4.109 0.155 1.00 98.60 11 A 1 ATOM 80 O O . GLY A 1 11 ? 5.641 4.576 -0.548 1.00 98.43 11 A 1 ATOM 81 N N . ILE A 1 12 ? 4.528 2.801 0.267 1.00 98.35 12 A 1 ATOM 82 C CA . ILE A 1 12 ? 5.349 1.821 -0.439 1.00 98.45 12 A 1 ATOM 83 C C . ILE A 1 12 ? 5.192 1.973 -1.949 1.00 98.59 12 A 1 ATOM 84 O O . ILE A 1 12 ? 6.178 1.965 -2.692 1.00 98.39 12 A 1 ATOM 85 C CB . ILE A 1 12 ? 4.978 0.389 -0.017 1.00 98.19 12 A 1 ATOM 86 C CG1 . ILE A 1 12 ? 5.328 0.169 1.458 1.00 96.93 12 A 1 ATOM 87 C CG2 . ILE A 1 12 ? 5.709 -0.635 -0.888 1.00 96.75 12 A 1 ATOM 88 C CD1 . ILE A 1 12 ? 4.782 -1.129 2.023 1.00 94.32 12 A 1 ATOM 89 N N . VAL A 1 13 ? 3.956 2.110 -2.401 1.00 98.60 13 A 1 ATOM 90 C CA . VAL A 1 13 ? 3.682 2.264 -3.827 1.00 98.55 13 A 1 ATOM 91 C C . VAL A 1 13 ? 4.360 3.517 -4.371 1.00 98.61 13 A 1 ATOM 92 O O . VAL A 1 13 ? 4.975 3.491 -5.439 1.00 98.42 13 A 1 ATOM 93 C CB . VAL A 1 13 ? 2.171 2.328 -4.093 1.00 98.18 13 A 1 ATOM 94 C CG1 . VAL A 1 13 ? 1.894 2.636 -5.559 1.00 96.79 13 A 1 ATOM 95 C CG2 . VAL A 1 13 ? 1.517 1.012 -3.707 1.00 96.88 13 A 1 ATOM 96 N N . SER A 1 14 ? 4.258 4.613 -3.633 1.00 98.59 14 A 1 ATOM 97 C CA . SER A 1 14 ? 4.869 5.876 -4.036 1.00 98.53 14 A 1 ATOM 98 C C . SER A 1 14 ? 6.383 5.741 -4.153 1.00 98.63 14 A 1 ATOM 99 O O . SER A 1 14 ? 6.994 6.244 -5.098 1.00 98.24 14 A 1 ATOM 100 C CB . SER A 1 14 ? 4.532 6.975 -3.034 1.00 98.07 14 A 1 ATOM 101 O OG . SER A 1 14 ? 5.077 8.205 -3.447 1.00 89.83 14 A 1 ATOM 102 N N . THR A 1 15 ? 6.992 5.049 -3.194 1.00 98.73 15 A 1 ATOM 103 C CA . THR A 1 15 ? 8.440 4.836 -3.191 1.00 98.68 15 A 1 ATOM 104 C C . THR A 1 15 ? 8.866 3.948 -4.356 1.00 98.76 15 A 1 ATOM 105 O O . THR A 1 15 ? 9.881 4.207 -5.005 1.00 98.53 15 A 1 ATOM 106 C CB . THR A 1 15 ? 8.895 4.187 -1.879 1.00 98.32 15 A 1 ATOM 107 O OG1 . THR A 1 15 ? 8.527 5.016 -0.775 1.00 95.72 15 A 1 ATOM 108 C CG2 . THR A 1 15 ? 10.405 3.994 -1.866 1.00 95.26 15 A 1 ATOM 109 N N . ALA A 1 16 ? 8.095 2.903 -4.621 1.00 98.35 16 A 1 ATOM 110 C CA . ALA A 1 16 ? 8.401 1.972 -5.701 1.00 98.28 16 A 1 ATOM 111 C C . ALA A 1 16 ? 8.337 2.657 -7.065 1.00 98.42 16 A 1 ATOM 112 O O . ALA A 1 16 ? 9.146 2.371 -7.951 1.00 97.95 16 A 1 ATOM 113 C CB . ALA A 1 16 ? 7.435 0.791 -5.661 1.00 97.87 16 A 1 ATOM 114 N N . LEU A 1 17 ? 7.374 3.548 -7.232 1.00 98.45 17 A 1 ATOM 115 C CA . LEU A 1 17 ? 7.208 4.272 -8.490 1.00 98.29 17 A 1 ATOM 116 C C . LEU A 1 17 ? 8.304 5.307 -8.692 1.00 98.37 17 A 1 ATOM 117 O O . LEU A 1 17 ? 8.713 5.582 -9.824 1.00 97.71 17 A 1 ATOM 118 C CB . LEU A 1 17 ? 5.839 4.951 -8.517 1.00 97.55 17 A 1 ATOM 119 C CG . LEU A 1 17 ? 4.661 3.981 -8.601 1.00 94.13 17 A 1 ATOM 120 C CD1 . LEU A 1 17 ? 3.347 4.722 -8.402 1.00 91.90 17 A 1 ATOM 121 C CD2 . LEU A 1 17 ? 4.662 3.264 -9.947 1.00 90.90 17 A 1 ATOM 122 N N . ALA A 1 18 ? 8.782 5.877 -7.591 1.00 96.29 18 A 1 ATOM 123 C CA . ALA A 1 18 ? 9.820 6.908 -7.635 1.00 95.35 18 A 1 ATOM 124 C C . ALA A 1 18 ? 11.209 6.280 -7.543 1.00 94.67 18 A 1 ATOM 125 O O . ALA A 1 18 ? 11.705 6.074 -6.428 1.00 91.40 18 A 1 ATOM 126 C CB . ALA A 1 18 ? 9.614 7.911 -6.518 1.00 92.40 18 A 1 ATOM 127 O OXT . ALA A 1 18 ? 11.801 6.002 -8.594 1.00 85.68 18 A 1 #