# 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_spkb22875 # _entry.id spkb22875 # 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 @ 2025-07-05 21:56:52)" _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 ? 1.846 10.327 8.352 1.00 94.94 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.089 9.838 7.181 1.00 95.75 1 A 1 ATOM 3 C C . MET A 1 1 ? -0.130 9.036 7.613 1.00 96.60 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.171 8.517 8.726 1.00 95.30 1 A 1 ATOM 5 C CB . MET A 1 1 ? 1.983 8.965 6.291 1.00 91.84 1 A 1 ATOM 6 C CG . MET A 1 1 ? 3.058 9.770 5.587 1.00 87.17 1 A 1 ATOM 7 S SD . MET A 1 1 ? 4.040 8.748 4.479 1.00 82.37 1 A 1 ATOM 8 C CE . MET A 1 1 ? 5.159 9.975 3.823 1.00 71.37 1 A 1 ATOM 9 N N . ASN A 1 2 ? -1.120 8.936 6.747 1.00 96.67 2 A 1 ATOM 10 C CA . ASN A 1 2 ? -2.356 8.224 7.049 1.00 97.68 2 A 1 ATOM 11 C C . ASN A 1 2 ? -2.186 6.721 6.850 1.00 98.09 2 A 1 ATOM 12 O O . ASN A 1 2 ? -1.545 6.282 5.894 1.00 97.81 2 A 1 ATOM 13 C CB . ASN A 1 2 ? -3.480 8.742 6.157 1.00 96.86 2 A 1 ATOM 14 C CG . ASN A 1 2 ? -4.815 8.766 6.873 1.00 92.59 2 A 1 ATOM 15 O OD1 . ASN A 1 2 ? -4.966 9.416 7.893 1.00 90.40 2 A 1 ATOM 16 N ND2 . ASN A 1 2 ? -5.792 8.065 6.337 1.00 87.39 2 A 1 ATOM 17 N N . LYS A 1 3 ? -2.781 5.936 7.752 1.00 98.24 3 A 1 ATOM 18 C CA . LYS A 1 3 ? -2.698 4.474 7.694 1.00 98.36 3 A 1 ATOM 19 C C . LYS A 1 3 ? -3.444 3.930 6.475 1.00 98.39 3 A 1 ATOM 20 O O . LYS A 1 3 ? -3.019 2.949 5.868 1.00 97.93 3 A 1 ATOM 21 C CB . LYS A 1 3 ? -3.269 3.884 8.986 1.00 98.00 3 A 1 ATOM 22 C CG . LYS A 1 3 ? -3.123 2.378 9.112 1.00 95.13 3 A 1 ATOM 23 C CD . LYS A 1 3 ? -1.723 1.977 9.530 1.00 91.78 3 A 1 ATOM 24 C CE . LYS A 1 3 ? -1.622 0.473 9.749 1.00 87.83 3 A 1 ATOM 25 N NZ . LYS A 1 3 ? -2.007 0.099 11.130 1.00 81.44 3 A 1 ATOM 26 N N . THR A 1 4 ? -4.555 4.573 6.120 1.00 98.16 4 A 1 ATOM 27 C CA . THR A 1 4 ? -5.379 4.172 4.981 1.00 98.13 4 A 1 ATOM 28 C C . THR A 1 4 ? -4.598 4.258 3.674 1.00 98.20 4 A 1 ATOM 29 O O . THR A 1 4 ? -4.659 3.346 2.844 1.00 97.81 4 A 1 ATOM 30 C CB . THR A 1 4 ? -6.632 5.052 4.884 1.00 97.73 4 A 1 ATOM 31 O OG1 . THR A 1 4 ? -7.123 5.346 6.189 1.00 93.74 4 A 1 ATOM 32 C CG2 . THR A 1 4 ? -7.725 4.360 4.089 1.00 93.03 4 A 1 ATOM 33 N N . ALA A 1 5 ? -3.865 5.340 3.501 1.00 98.31 5 A 1 ATOM 34 C CA . ALA A 1 5 ? -3.068 5.549 2.295 1.00 98.39 5 A 1 ATOM 35 C C . ALA A 1 5 ? -1.942 4.521 2.191 1.00 98.51 5 A 1 ATOM 36 O O . ALA A 1 5 ? -1.682 3.983 1.114 1.00 98.19 5 A 1 ATOM 37 C CB . ALA A 1 5 ? -2.502 6.963 2.295 1.00 98.07 5 A 1 ATOM 38 N N . ILE A 1 6 ? -1.292 4.232 3.313 1.00 98.16 6 A 1 ATOM 39 C CA . ILE A 1 6 ? -0.201 3.260 3.370 1.00 97.97 6 A 1 ATOM 40 C C . ILE A 1 6 ? -0.715 1.856 3.070 1.00 97.96 6 A 1 ATOM 41 O O . ILE A 1 6 ? -0.079 1.092 2.347 1.00 97.62 6 A 1 ATOM 42 C CB . ILE A 1 6 ? 0.491 3.302 4.741 1.00 97.75 6 A 1 ATOM 43 C CG1 . ILE A 1 6 ? 1.013 4.715 5.067 1.00 95.45 6 A 1 ATOM 44 C CG2 . ILE A 1 6 ? 1.634 2.281 4.808 1.00 94.89 6 A 1 ATOM 45 C CD1 . ILE A 1 6 ? 2.086 5.220 4.113 1.00 91.24 6 A 1 ATOM 46 N N . ALA A 1 7 ? -1.865 1.524 3.638 1.00 98.22 7 A 1 ATOM 47 C CA . ALA A 1 7 ? -2.476 0.212 3.438 1.00 98.27 7 A 1 ATOM 48 C C . ALA A 1 7 ? -2.841 -0.023 1.974 1.00 98.39 7 A 1 ATOM 49 O O . ALA A 1 7 ? -2.597 -1.104 1.434 1.00 98.02 7 A 1 ATOM 50 C CB . ALA A 1 7 ? -3.716 0.087 4.317 1.00 98.09 7 A 1 ATOM 51 N N . LEU A 1 8 ? -3.404 0.991 1.341 1.00 98.22 8 A 1 ATOM 52 C CA . LEU A 1 8 ? -3.785 0.909 -0.068 1.00 98.05 8 A 1 ATOM 53 C C . LEU A 1 8 ? -2.559 0.757 -0.960 1.00 98.18 8 A 1 ATOM 54 O O . LEU A 1 8 ? -2.562 -0.040 -1.900 1.00 97.96 8 A 1 ATOM 55 C CB . LEU A 1 8 ? -4.571 2.163 -0.467 1.00 97.80 8 A 1 ATOM 56 C CG . LEU A 1 8 ? -6.042 2.150 -0.053 1.00 93.78 8 A 1 ATOM 57 C CD1 . LEU A 1 8 ? -6.608 3.556 -0.029 1.00 91.40 8 A 1 ATOM 58 C CD2 . LEU A 1 8 ? -6.851 1.281 -1.013 1.00 92.11 8 A 1 ATOM 59 N N . LEU A 1 9 ? -1.524 1.517 -0.650 1.00 97.85 9 A 1 ATOM 60 C CA . LEU A 1 9 ? -0.273 1.468 -1.404 1.00 97.56 9 A 1 ATOM 61 C C . LEU A 1 9 ? 0.393 0.105 -1.265 1.00 97.84 9 A 1 ATOM 62 O O . LEU A 1 9 ? 0.895 -0.448 -2.245 1.00 97.67 9 A 1 ATOM 63 C CB . LEU A 1 9 ? 0.669 2.572 -0.912 1.00 97.04 9 A 1 ATOM 64 C CG . LEU A 1 9 ? 1.825 2.885 -1.858 1.00 93.71 9 A 1 ATOM 65 C CD1 . LEU A 1 9 ? 1.377 3.855 -2.947 1.00 92.84 9 A 1 ATOM 66 C CD2 . LEU A 1 9 ? 2.995 3.467 -1.097 1.00 93.19 9 A 1 ATOM 67 N N . ALA A 1 10 ? 0.397 -0.433 -0.049 1.00 97.60 10 A 1 ATOM 68 C CA . ALA A 1 10 ? 0.998 -1.736 0.231 1.00 97.72 10 A 1 ATOM 69 C C . ALA A 1 10 ? 0.261 -2.859 -0.492 1.00 98.02 10 A 1 ATOM 70 O O . ALA A 1 10 ? 0.889 -3.765 -1.042 1.00 97.70 10 A 1 ATOM 71 C CB . ALA A 1 10 ? 0.998 -1.987 1.734 1.00 97.52 10 A 1 ATOM 72 N N . LEU A 1 11 ? -1.062 -2.795 -0.499 1.00 97.86 11 A 1 ATOM 73 C CA . LEU A 1 11 ? -1.897 -3.793 -1.169 1.00 97.75 11 A 1 ATOM 74 C C . LEU A 1 11 ? -1.669 -3.775 -2.673 1.00 98.07 11 A 1 ATOM 75 O O . LEU A 1 11 ? -1.550 -4.827 -3.304 1.00 97.66 11 A 1 ATOM 76 C CB . LEU A 1 11 ? -3.374 -3.525 -0.862 1.00 97.26 11 A 1 ATOM 77 C CG . LEU A 1 11 ? -4.283 -4.726 -1.111 1.00 92.42 11 A 1 ATOM 78 C CD1 . LEU A 1 11 ? -4.614 -5.423 0.203 1.00 90.93 11 A 1 ATOM 79 C CD2 . LEU A 1 11 ? -5.557 -4.310 -1.813 1.00 91.17 11 A 1 ATOM 80 N N . LEU A 1 12 ? -1.609 -2.581 -3.236 1.00 97.86 12 A 1 ATOM 81 C CA . LEU A 1 12 ? -1.383 -2.400 -4.669 1.00 97.60 12 A 1 ATOM 82 C C . LEU A 1 12 ? -0.013 -2.925 -5.073 1.00 97.86 12 A 1 ATOM 83 O O . LEU A 1 12 ? 0.123 -3.613 -6.086 1.00 97.33 12 A 1 ATOM 84 C CB . LEU A 1 12 ? -1.509 -0.917 -5.034 1.00 96.94 12 A 1 ATOM 85 C CG . LEU A 1 12 ? -1.670 -0.651 -6.531 1.00 93.24 12 A 1 ATOM 86 C CD1 . LEU A 1 12 ? -3.023 -0.017 -6.823 1.00 90.96 12 A 1 ATOM 87 C CD2 . LEU A 1 12 ? -0.559 0.239 -7.049 1.00 90.78 12 A 1 ATOM 88 N N . ALA A 1 13 ? 1.003 -2.612 -4.272 1.00 97.72 13 A 1 ATOM 89 C CA . ALA A 1 13 ? 2.369 -3.050 -4.540 1.00 97.54 13 A 1 ATOM 90 C C . ALA A 1 13 ? 2.495 -4.569 -4.453 1.00 97.81 13 A 1 ATOM 91 O O . ALA A 1 13 ? 3.171 -5.183 -5.276 1.00 97.09 13 A 1 ATOM 92 C CB . ALA A 1 13 ? 3.324 -2.378 -3.561 1.00 96.75 13 A 1 ATOM 93 N N . SER A 1 14 ? 1.835 -5.179 -3.476 1.00 97.96 14 A 1 ATOM 94 C CA . SER A 1 14 ? 1.865 -6.627 -3.279 1.00 97.81 14 A 1 ATOM 95 C C . SER A 1 14 ? 1.168 -7.372 -4.409 1.00 98.03 14 A 1 ATOM 96 O O . SER A 1 14 ? 1.666 -8.390 -4.883 1.00 97.04 14 A 1 ATOM 97 C CB . SER A 1 14 ? 1.217 -6.989 -1.947 1.00 96.84 14 A 1 ATOM 98 O OG . SER A 1 14 ? 2.110 -6.776 -0.881 1.00 88.93 14 A 1 ATOM 99 N N . SER A 1 15 ? 0.023 -6.860 -4.851 1.00 97.39 15 A 1 ATOM 100 C CA . SER A 1 15 ? -0.753 -7.491 -5.917 1.00 97.24 15 A 1 ATOM 101 C C . SER A 1 15 ? -0.061 -7.382 -7.272 1.00 97.30 15 A 1 ATOM 102 O O . SER A 1 15 ? -0.070 -8.335 -8.054 1.00 95.54 15 A 1 ATOM 103 C CB . SER A 1 15 ? -2.152 -6.871 -5.990 1.00 96.10 15 A 1 ATOM 104 O OG . SER A 1 15 ? -2.093 -5.502 -6.311 1.00 87.55 15 A 1 ATOM 105 N N . ALA A 1 16 ? 0.532 -6.228 -7.545 1.00 96.76 16 A 1 ATOM 106 C CA . ALA A 1 16 ? 1.208 -5.985 -8.821 1.00 96.27 16 A 1 ATOM 107 C C . ALA A 1 16 ? 2.594 -6.622 -8.878 1.00 96.74 16 A 1 ATOM 108 O O . ALA A 1 16 ? 2.968 -7.212 -9.891 1.00 95.74 16 A 1 ATOM 109 C CB . ALA A 1 16 ? 1.308 -4.486 -9.076 1.00 95.12 16 A 1 ATOM 110 N N . SER A 1 17 ? 3.358 -6.501 -7.791 1.00 95.34 17 A 1 ATOM 111 C CA . SER A 1 17 ? 4.725 -7.018 -7.734 1.00 95.28 17 A 1 ATOM 112 C C . SER A 1 17 ? 4.774 -8.504 -7.398 1.00 95.65 17 A 1 ATOM 113 O O . SER A 1 17 ? 5.553 -9.251 -7.986 1.00 93.64 17 A 1 ATOM 114 C CB . SER A 1 17 ? 5.548 -6.227 -6.718 1.00 93.61 17 A 1 ATOM 115 O OG . SER A 1 17 ? 5.579 -4.855 -7.049 1.00 84.20 17 A 1 ATOM 116 N N . LEU A 1 18 ? 3.944 -8.947 -6.454 1.00 94.75 18 A 1 ATOM 117 C CA . LEU A 1 18 ? 3.902 -10.337 -5.978 1.00 94.44 18 A 1 ATOM 118 C C . LEU A 1 18 ? 5.291 -10.822 -5.578 1.00 95.22 18 A 1 ATOM 119 O O . LEU A 1 18 ? 5.812 -11.808 -6.116 1.00 93.99 18 A 1 ATOM 120 C CB . LEU A 1 18 ? 3.294 -11.250 -7.056 1.00 92.85 18 A 1 ATOM 121 C CG . LEU A 1 18 ? 1.774 -11.344 -7.026 1.00 88.15 18 A 1 ATOM 122 C CD1 . LEU A 1 18 ? 1.235 -11.758 -8.379 1.00 83.04 18 A 1 ATOM 123 C CD2 . LEU A 1 18 ? 1.335 -12.333 -5.947 1.00 81.48 18 A 1 ATOM 124 N N . ALA A 1 19 ? 5.889 -10.093 -4.620 1.00 91.08 19 A 1 ATOM 125 C CA . ALA A 1 19 ? 7.231 -10.403 -4.154 1.00 89.89 19 A 1 ATOM 126 C C . ALA A 1 19 ? 7.182 -11.371 -2.971 1.00 88.39 19 A 1 ATOM 127 O O . ALA A 1 19 ? 6.384 -11.152 -2.046 1.00 84.23 19 A 1 ATOM 128 C CB . ALA A 1 19 ? 7.966 -9.124 -3.773 1.00 85.06 19 A 1 ATOM 129 O OXT . ALA A 1 19 ? 7.966 -12.334 -2.940 1.00 78.88 19 A 1 #