# 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_spkb23833 # _entry.id spkb23833 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=O)N ? "L-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" "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" # _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 ASN 2 1 n LYS 3 1 n THR 4 1 n ALA 5 1 n ILE 6 1 n ALA 7 1 n LEU 8 1 n LEU 9 1 n ALA 10 1 n LEU 11 1 n LEU 12 1 n ALA 13 1 n SER 14 1 n SER 15 1 n ALA 16 1 n SER 17 1 n LEU 18 1 n ALA 19 # _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 @ 2025-07-04 18:43:16)" _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 94.68 _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 89.42 1 1 A ASN 2 2 94.69 1 2 A LYS 3 2 94.12 1 3 A THR 4 2 96.69 1 4 A ALA 5 2 98.29 1 5 A ILE 6 2 96.38 1 6 A ALA 7 2 98.20 1 7 A LEU 8 2 95.94 1 8 A LEU 9 2 95.96 1 9 A ALA 10 2 97.71 1 10 A LEU 11 2 95.39 1 11 A LEU 12 2 95.32 1 12 A ALA 13 2 97.38 1 13 A SER 14 2 96.10 1 14 A SER 15 2 95.19 1 15 A ALA 16 2 96.13 1 16 A SER 17 2 92.95 1 17 A LEU 18 2 90.49 1 18 A ALA 19 2 86.25 1 19 # _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 ASN . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n ILE . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n SER . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n SER . 17 A 17 A 18 1 n LEU . 18 A 18 A 19 1 n ALA . 19 A 19 # _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 ? 1.896 10.346 8.313 1.00 94.94 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.137 9.858 7.144 1.00 95.75 1 A 1 ATOM 3 C C . MET A 1 1 ? -0.086 9.061 7.579 1.00 96.60 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.129 8.546 8.693 1.00 95.30 1 A 1 ATOM 5 C CB . MET A 1 1 ? 2.025 8.979 6.256 1.00 91.84 1 A 1 ATOM 6 C CG . MET A 1 1 ? 3.102 9.780 5.547 1.00 87.17 1 A 1 ATOM 7 S SD . MET A 1 1 ? 4.074 8.753 4.434 1.00 82.37 1 A 1 ATOM 8 C CE . MET A 1 1 ? 5.197 9.974 3.776 1.00 71.37 1 A 1 ATOM 9 N N . ASN A 1 2 ? -1.076 8.964 6.714 1.00 96.67 2 A 1 ATOM 10 C CA . ASN A 1 2 ? -2.316 8.257 7.018 1.00 97.68 2 A 1 ATOM 11 C C . ASN A 1 2 ? -2.150 6.753 6.825 1.00 98.09 2 A 1 ATOM 12 O O . ASN A 1 2 ? -1.510 6.308 5.871 1.00 97.81 2 A 1 ATOM 13 C CB . ASN A 1 2 ? -3.437 8.775 6.123 1.00 96.86 2 A 1 ATOM 14 C CG . ASN A 1 2 ? -4.772 8.806 6.841 1.00 92.59 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? -4.920 9.459 7.859 1.00 90.40 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? -5.751 8.109 6.306 1.00 87.39 2 A 1 ATOM 17 N N . LYS A 1 3 ? -2.748 5.974 7.729 1.00 98.24 3 A 1 ATOM 18 C CA . LYS A 1 3 ? -2.670 4.512 7.675 1.00 98.36 3 A 1 ATOM 19 C C . LYS A 1 3 ? -3.419 3.967 6.459 1.00 98.39 3 A 1 ATOM 20 O O . LYS A 1 3 ? -2.999 2.982 5.854 1.00 97.93 3 A 1 ATOM 21 C CB . LYS A 1 3 ? -3.241 3.928 8.969 1.00 98.00 3 A 1 ATOM 22 C CG . LYS A 1 3 ? -3.104 2.422 9.097 1.00 95.13 3 A 1 ATOM 23 C CD . LYS A 1 3 ? -1.704 2.012 9.510 1.00 91.78 3 A 1 ATOM 24 C CE . LYS A 1 3 ? -1.611 0.508 9.727 1.00 87.83 3 A 1 ATOM 25 N NZ . LYS A 1 3 ? -1.980 0.137 11.112 1.00 81.44 3 A 1 ATOM 26 N N . THR A 1 4 ? -4.528 4.612 6.103 1.00 98.16 4 A 1 ATOM 27 C CA . THR A 1 4 ? -5.354 4.211 4.966 1.00 98.13 4 A 1 ATOM 28 C C . THR A 1 4 ? -4.574 4.289 3.658 1.00 98.20 4 A 1 ATOM 29 O O . THR A 1 4 ? -4.639 3.375 2.832 1.00 97.81 4 A 1 ATOM 30 C CB . THR A 1 4 ? -6.604 5.095 4.867 1.00 97.73 4 A 1 ATOM 31 O OG1 . THR A 1 4 ? -7.091 5.395 6.172 1.00 93.74 4 A 1 ATOM 32 C CG2 . THR A 1 4 ? -7.701 4.403 4.078 1.00 93.03 4 A 1 ATOM 33 N N . ALA A 1 5 ? -3.837 5.369 3.481 1.00 98.31 5 A 1 ATOM 34 C CA . ALA A 1 5 ? -3.041 5.570 2.275 1.00 98.39 5 A 1 ATOM 35 C C . ALA A 1 5 ? -1.919 4.537 2.173 1.00 98.51 5 A 1 ATOM 36 O O . ALA A 1 5 ? -1.661 3.995 1.099 1.00 98.19 5 A 1 ATOM 37 C CB . ALA A 1 5 ? -2.469 6.982 2.269 1.00 98.07 5 A 1 ATOM 38 N N . ILE A 1 6 ? -1.269 4.251 3.295 1.00 98.16 6 A 1 ATOM 39 C CA . ILE A 1 6 ? -0.182 3.275 3.355 1.00 97.97 6 A 1 ATOM 40 C C . ILE A 1 6 ? -0.701 1.872 3.060 1.00 97.96 6 A 1 ATOM 41 O O . ILE A 1 6 ? -0.069 1.103 2.340 1.00 97.62 6 A 1 ATOM 42 C CB . ILE A 1 6 ? 0.511 3.319 4.725 1.00 97.75 6 A 1 ATOM 43 C CG1 . ILE A 1 6 ? 1.037 4.731 5.046 1.00 95.45 6 A 1 ATOM 44 C CG2 . ILE A 1 6 ? 1.651 2.296 4.794 1.00 94.89 6 A 1 ATOM 45 C CD1 . ILE A 1 6 ? 2.110 5.229 4.090 1.00 91.24 6 A 1 ATOM 46 N N . ALA A 1 7 ? -1.852 1.546 3.629 1.00 98.22 7 A 1 ATOM 47 C CA . ALA A 1 7 ? -2.467 0.236 3.434 1.00 98.27 7 A 1 ATOM 48 C C . ALA A 1 7 ? -2.835 -0.002 1.971 1.00 98.39 7 A 1 ATOM 49 O O . ALA A 1 7 ? -2.595 -1.086 1.434 1.00 98.02 7 A 1 ATOM 50 C CB . ALA A 1 7 ? -3.707 0.119 4.314 1.00 98.09 7 A 1 ATOM 51 N N . LEU A 1 8 ? -3.394 1.012 1.336 1.00 98.22 8 A 1 ATOM 52 C CA . LEU A 1 8 ? -3.777 0.927 -0.072 1.00 98.05 8 A 1 ATOM 53 C C . LEU A 1 8 ? -2.552 0.768 -0.965 1.00 98.18 8 A 1 ATOM 54 O O . LEU A 1 8 ? -2.557 -0.032 -1.901 1.00 97.96 8 A 1 ATOM 55 C CB . LEU A 1 8 ? -4.558 2.182 -0.474 1.00 97.80 8 A 1 ATOM 56 C CG . LEU A 1 8 ? -6.029 2.174 -0.061 1.00 93.78 8 A 1 ATOM 57 C CD1 . LEU A 1 8 ? -6.590 3.583 -0.039 1.00 91.40 8 A 1 ATOM 58 C CD2 . LEU A 1 8 ? -6.840 1.307 -1.020 1.00 92.11 8 A 1 ATOM 59 N N . LEU A 1 9 ? -1.514 1.524 -0.657 1.00 97.85 9 A 1 ATOM 60 C CA . LEU A 1 9 ? -0.263 1.468 -1.412 1.00 97.56 9 A 1 ATOM 61 C C . LEU A 1 9 ? 0.397 0.103 -1.268 1.00 97.84 9 A 1 ATOM 62 O O . LEU A 1 9 ? 0.897 -0.455 -2.248 1.00 97.67 9 A 1 ATOM 63 C CB . LEU A 1 9 ? 0.682 2.570 -0.924 1.00 97.04 9 A 1 ATOM 64 C CG . LEU A 1 9 ? 1.838 2.877 -1.874 1.00 93.71 9 A 1 ATOM 65 C CD1 . LEU A 1 9 ? 1.391 3.850 -2.961 1.00 92.84 9 A 1 ATOM 66 C CD2 . LEU A 1 9 ? 3.013 3.452 -1.116 1.00 93.19 9 A 1 ATOM 67 N N . ALA A 1 10 ? 0.399 -0.430 -0.051 1.00 97.60 10 A 1 ATOM 68 C CA . ALA A 1 10 ? 0.996 -1.734 0.232 1.00 97.72 10 A 1 ATOM 69 C C . ALA A 1 10 ? 0.254 -2.858 -0.486 1.00 98.02 10 A 1 ATOM 70 O O . ALA A 1 10 ? 0.879 -3.767 -1.034 1.00 97.70 10 A 1 ATOM 71 C CB . ALA A 1 10 ? 0.996 -1.980 1.736 1.00 97.52 10 A 1 ATOM 72 N N . LEU A 1 11 ? -1.068 -2.788 -0.493 1.00 97.86 11 A 1 ATOM 73 C CA . LEU A 1 11 ? -1.907 -3.785 -1.159 1.00 97.75 11 A 1 ATOM 74 C C . LEU A 1 11 ? -1.679 -3.773 -2.663 1.00 98.07 11 A 1 ATOM 75 O O . LEU A 1 11 ? -1.565 -4.828 -3.291 1.00 97.66 11 A 1 ATOM 76 C CB . LEU A 1 11 ? -3.382 -3.511 -0.852 1.00 97.26 11 A 1 ATOM 77 C CG . LEU A 1 11 ? -4.294 -4.711 -1.093 1.00 92.42 11 A 1 ATOM 78 C CD1 . LEU A 1 11 ? -4.635 -5.394 0.225 1.00 90.93 11 A 1 ATOM 79 C CD2 . LEU A 1 11 ? -5.563 -4.297 -1.806 1.00 91.17 11 A 1 ATOM 80 N N . LEU A 1 12 ? -1.616 -2.581 -3.229 1.00 97.86 12 A 1 ATOM 81 C CA . LEU A 1 12 ? -1.390 -2.406 -4.663 1.00 97.60 12 A 1 ATOM 82 C C . LEU A 1 12 ? -0.022 -2.937 -5.067 1.00 97.86 12 A 1 ATOM 83 O O . LEU A 1 12 ? 0.110 -3.631 -6.076 1.00 97.33 12 A 1 ATOM 84 C CB . LEU A 1 12 ? -1.511 -0.924 -5.033 1.00 96.94 12 A 1 ATOM 85 C CG . LEU A 1 12 ? -1.672 -0.663 -6.531 1.00 93.24 12 A 1 ATOM 86 C CD1 . LEU A 1 12 ? -3.021 -0.020 -6.822 1.00 90.96 12 A 1 ATOM 87 C CD2 . LEU A 1 12 ? -0.556 0.217 -7.053 1.00 90.78 12 A 1 ATOM 88 N N . ALA A 1 13 ? 0.995 -2.625 -4.267 1.00 97.72 13 A 1 ATOM 89 C CA . ALA A 1 13 ? 2.359 -3.069 -4.536 1.00 97.54 13 A 1 ATOM 90 C C . ALA A 1 13 ? 2.480 -4.588 -4.441 1.00 97.81 13 A 1 ATOM 91 O O . ALA A 1 13 ? 3.154 -5.209 -5.260 1.00 97.09 13 A 1 ATOM 92 C CB . ALA A 1 13 ? 3.317 -2.395 -3.561 1.00 96.75 13 A 1 ATOM 93 N N . SER A 1 14 ? 1.816 -5.190 -3.463 1.00 97.96 14 A 1 ATOM 94 C CA . SER A 1 14 ? 1.839 -6.637 -3.258 1.00 97.81 14 A 1 ATOM 95 C C . SER A 1 14 ? 1.143 -7.384 -4.386 1.00 98.03 14 A 1 ATOM 96 O O . SER A 1 14 ? 1.638 -8.405 -4.857 1.00 97.04 14 A 1 ATOM 97 C CB . SER A 1 14 ? 1.187 -6.990 -1.926 1.00 96.84 14 A 1 ATOM 98 O OG . SER A 1 14 ? 2.105 -6.863 -0.868 1.00 88.93 14 A 1 ATOM 99 N N . SER A 1 15 ? -0.001 -6.872 -4.830 1.00 97.39 15 A 1 ATOM 100 C CA . SER A 1 15 ? -0.777 -7.505 -5.894 1.00 97.24 15 A 1 ATOM 101 C C . SER A 1 15 ? -0.084 -7.404 -7.248 1.00 97.30 15 A 1 ATOM 102 O O . SER A 1 15 ? -0.094 -8.359 -8.026 1.00 95.54 15 A 1 ATOM 103 C CB . SER A 1 15 ? -2.174 -6.880 -5.972 1.00 96.10 15 A 1 ATOM 104 O OG . SER A 1 15 ? -2.110 -5.512 -6.300 1.00 87.55 15 A 1 ATOM 105 N N . ALA A 1 16 ? 0.513 -6.253 -7.525 1.00 96.76 16 A 1 ATOM 106 C CA . ALA A 1 16 ? 1.192 -6.018 -8.801 1.00 96.27 16 A 1 ATOM 107 C C . ALA A 1 16 ? 2.574 -6.662 -8.853 1.00 96.74 16 A 1 ATOM 108 O O . ALA A 1 16 ? 2.947 -7.256 -9.865 1.00 95.74 16 A 1 ATOM 109 C CB . ALA A 1 16 ? 1.300 -4.520 -9.060 1.00 95.12 16 A 1 ATOM 110 N N . SER A 1 17 ? 3.337 -6.542 -7.765 1.00 95.34 17 A 1 ATOM 111 C CA . SER A 1 17 ? 4.700 -7.067 -7.704 1.00 95.28 17 A 1 ATOM 112 C C . SER A 1 17 ? 4.739 -8.553 -7.367 1.00 95.65 17 A 1 ATOM 113 O O . SER A 1 17 ? 5.517 -9.305 -7.950 1.00 93.64 17 A 1 ATOM 114 C CB . SER A 1 17 ? 5.525 -6.280 -6.687 1.00 93.61 17 A 1 ATOM 115 O OG . SER A 1 17 ? 5.569 -4.910 -7.022 1.00 84.20 17 A 1 ATOM 116 N N . LEU A 1 18 ? 3.901 -8.990 -6.427 1.00 94.75 18 A 1 ATOM 117 C CA . LEU A 1 18 ? 3.849 -10.380 -5.951 1.00 94.44 18 A 1 ATOM 118 C C . LEU A 1 18 ? 5.233 -10.871 -5.542 1.00 95.22 18 A 1 ATOM 119 O O . LEU A 1 18 ? 5.752 -11.859 -6.078 1.00 93.99 18 A 1 ATOM 120 C CB . LEU A 1 18 ? 3.243 -11.289 -7.032 1.00 92.85 18 A 1 ATOM 121 C CG . LEU A 1 18 ? 1.722 -11.381 -7.006 1.00 88.15 18 A 1 ATOM 122 C CD1 . LEU A 1 18 ? 1.186 -11.789 -8.362 1.00 83.04 18 A 1 ATOM 123 C CD2 . LEU A 1 18 ? 1.280 -12.373 -5.931 1.00 81.48 18 A 1 ATOM 124 N N . ALA A 1 19 ? 5.828 -10.146 -4.580 1.00 91.08 19 A 1 ATOM 125 C CA . ALA A 1 19 ? 7.166 -10.463 -4.107 1.00 89.89 19 A 1 ATOM 126 C C . ALA A 1 19 ? 7.105 -11.432 -2.926 1.00 88.39 19 A 1 ATOM 127 O O . ALA A 1 19 ? 6.302 -11.211 -2.005 1.00 84.23 19 A 1 ATOM 128 C CB . ALA A 1 19 ? 7.904 -9.187 -3.720 1.00 85.06 19 A 1 ATOM 129 O OXT . ALA A 1 19 ? 7.885 -12.398 -2.889 1.00 78.88 19 A 1 #