# 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_spkb09087 # _entry.id spkb09087 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "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" "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" "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 SER 3 1 n GLY 4 1 n VAL 5 1 n CYS 6 1 n LEU 7 1 n CYS 8 1 n VAL 9 1 n VAL 10 1 n MET 11 1 n ALA 12 1 n VAL 13 1 n LEU 14 1 n ALA 15 1 n ALA 16 1 n GLY 17 1 n ALA 18 1 n LEU 19 1 n ALA 20 # _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 22:34:24)" _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 91.56 _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 80.46 1 1 A LYS 2 2 82.12 1 2 A SER 3 2 88.89 1 3 A GLY 4 2 93.28 1 4 A VAL 5 2 94.44 1 5 A CYS 6 2 92.86 1 6 A LEU 7 2 91.86 1 7 A CYS 8 2 94.48 1 8 A VAL 9 2 95.30 1 9 A VAL 10 2 95.29 1 10 A MET 11 2 90.78 1 11 A ALA 12 2 96.02 1 12 A VAL 13 2 95.64 1 13 A LEU 14 2 92.92 1 14 A ALA 15 2 95.62 1 15 A ALA 16 2 95.74 1 16 A GLY 17 2 95.47 1 17 A ALA 18 2 94.92 1 18 A LEU 19 2 89.34 1 19 A ALA 20 2 86.70 1 20 # _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 SER . 3 A 3 A 4 1 n GLY . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n CYS . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n CYS . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n VAL . 10 A 10 A 11 1 n MET . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n GLY . 17 A 17 A 18 1 n ALA . 18 A 18 A 19 1 n LEU . 19 A 19 A 20 1 n ALA . 20 A 20 # _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 ? -3.084 -4.958 11.235 1.00 85.15 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.660 -4.595 12.542 1.00 87.14 1 A 1 ATOM 3 C C . MET A 1 1 ? -3.657 -3.085 12.729 1.00 88.86 1 A 1 ATOM 4 O O . MET A 1 1 ? -4.659 -2.499 13.136 1.00 82.96 1 A 1 ATOM 5 C CB . MET A 1 1 ? -2.861 -5.248 13.675 1.00 81.78 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.674 -5.350 14.944 1.00 79.53 1 A 1 ATOM 7 S SD . MET A 1 1 ? -2.886 -6.404 16.153 1.00 73.11 1 A 1 ATOM 8 C CE . MET A 1 1 ? -4.161 -6.477 17.390 1.00 65.16 1 A 1 ATOM 9 N N . LYS A 1 2 ? -2.529 -2.477 12.426 1.00 87.51 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -2.405 -1.022 12.564 1.00 89.65 2 A 1 ATOM 11 C C . LYS A 1 2 ? -3.045 -0.326 11.367 1.00 90.15 2 A 1 ATOM 12 O O . LYS A 1 2 ? -2.769 -0.676 10.214 1.00 87.47 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -0.932 -0.632 12.682 1.00 85.98 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -0.345 -0.959 14.047 1.00 81.28 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -0.450 0.230 14.990 1.00 78.33 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -0.166 -0.158 16.420 1.00 72.82 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? 1.265 -0.518 16.621 1.00 65.90 2 A 1 ATOM 18 N N . SER A 1 3 ? -3.885 0.651 11.620 1.00 90.43 3 A 1 ATOM 19 C CA . SER A 1 3 ? -4.572 1.384 10.555 1.00 92.06 3 A 1 ATOM 20 C C . SER A 1 3 ? -3.583 2.049 9.601 1.00 94.03 3 A 1 ATOM 21 O O . SER A 1 3 ? -3.764 2.016 8.384 1.00 91.43 3 A 1 ATOM 22 C CB . SER A 1 3 ? -5.492 2.439 11.162 1.00 88.52 3 A 1 ATOM 23 O OG . SER A 1 3 ? -6.459 1.821 11.991 1.00 76.87 3 A 1 ATOM 24 N N . GLY A 1 4 ? -2.552 2.661 10.172 1.00 90.90 4 A 1 ATOM 25 C CA . GLY A 1 4 ? -1.542 3.344 9.361 1.00 93.23 4 A 1 ATOM 26 C C . GLY A 1 4 ? -0.744 2.391 8.492 1.00 95.15 4 A 1 ATOM 27 O O . GLY A 1 4 ? -0.571 2.614 7.293 1.00 93.84 4 A 1 ATOM 28 N N . VAL A 1 5 ? -0.246 1.314 9.095 1.00 94.94 5 A 1 ATOM 29 C CA . VAL A 1 5 ? 0.556 0.324 8.371 1.00 95.97 5 A 1 ATOM 30 C C . VAL A 1 5 ? -0.279 -0.385 7.312 1.00 96.59 5 A 1 ATOM 31 O O . VAL A 1 5 ? 0.140 -0.518 6.159 1.00 95.79 5 A 1 ATOM 32 C CB . VAL A 1 5 ? 1.152 -0.711 9.336 1.00 95.28 5 A 1 ATOM 33 C CG1 . VAL A 1 5 ? 1.987 -1.729 8.575 1.00 91.14 5 A 1 ATOM 34 C CG2 . VAL A 1 5 ? 1.997 -0.020 10.395 1.00 91.34 5 A 1 ATOM 35 N N . CYS A 1 6 ? -1.461 -0.843 7.707 1.00 93.95 6 A 1 ATOM 36 C CA . CYS A 1 6 ? -2.354 -1.544 6.787 1.00 94.78 6 A 1 ATOM 37 C C . CYS A 1 6 ? -2.760 -0.645 5.621 1.00 95.64 6 A 1 ATOM 38 O O . CYS A 1 6 ? -2.749 -1.067 4.468 1.00 94.52 6 A 1 ATOM 39 C CB . CYS A 1 6 ? -3.599 -2.022 7.532 1.00 93.50 6 A 1 ATOM 40 S SG . CYS A 1 6 ? -3.291 -3.512 8.511 1.00 84.74 6 A 1 ATOM 41 N N . LEU A 1 7 ? -3.109 0.586 5.936 1.00 94.03 7 A 1 ATOM 42 C CA . LEU A 1 7 ? -3.510 1.550 4.913 1.00 94.79 7 A 1 ATOM 43 C C . LEU A 1 7 ? -2.365 1.836 3.953 1.00 96.31 7 A 1 ATOM 44 O O . LEU A 1 7 ? -2.572 1.930 2.739 1.00 96.02 7 A 1 ATOM 45 C CB . LEU A 1 7 ? -3.972 2.846 5.581 1.00 94.04 7 A 1 ATOM 46 C CG . LEU A 1 7 ? -5.481 2.887 5.825 1.00 87.83 7 A 1 ATOM 47 C CD1 . LEU A 1 7 ? -5.821 3.866 6.937 1.00 86.26 7 A 1 ATOM 48 C CD2 . LEU A 1 7 ? -6.199 3.270 4.543 1.00 85.57 7 A 1 ATOM 49 N N . CYS A 1 8 ? -1.164 1.964 4.493 1.00 94.67 8 A 1 ATOM 50 C CA . CYS A 1 8 ? 0.020 2.227 3.679 1.00 95.45 8 A 1 ATOM 51 C C . CYS A 1 8 ? 0.265 1.086 2.694 1.00 96.42 8 A 1 ATOM 52 O O . CYS A 1 8 ? 0.548 1.313 1.520 1.00 95.78 8 A 1 ATOM 53 C CB . CYS A 1 8 ? 1.242 2.416 4.575 1.00 94.65 8 A 1 ATOM 54 S SG . CYS A 1 8 ? 1.744 4.148 4.678 1.00 89.88 8 A 1 ATOM 55 N N . VAL A 1 9 ? 0.159 -0.140 3.191 1.00 95.35 9 A 1 ATOM 56 C CA . VAL A 1 9 ? 0.368 -1.322 2.355 1.00 96.04 9 A 1 ATOM 57 C C . VAL A 1 9 ? -0.693 -1.392 1.261 1.00 96.64 9 A 1 ATOM 58 O O . VAL A 1 9 ? -0.381 -1.640 0.092 1.00 96.42 9 A 1 ATOM 59 C CB . VAL A 1 9 ? 0.327 -2.609 3.204 1.00 95.70 9 A 1 ATOM 60 C CG1 . VAL A 1 9 ? 0.444 -3.841 2.316 1.00 93.48 9 A 1 ATOM 61 C CG2 . VAL A 1 9 ? 1.453 -2.597 4.230 1.00 93.47 9 A 1 ATOM 62 N N . VAL A 1 10 ? -1.936 -1.175 1.641 1.00 95.94 10 A 1 ATOM 63 C CA . VAL A 1 10 ? -3.043 -1.202 0.683 1.00 96.16 10 A 1 ATOM 64 C C . VAL A 1 10 ? -2.857 -0.120 -0.376 1.00 96.58 10 A 1 ATOM 65 O O . VAL A 1 10 ? -3.082 -0.357 -1.569 1.00 96.39 10 A 1 ATOM 66 C CB . VAL A 1 10 ? -4.391 -1.004 1.397 1.00 95.58 10 A 1 ATOM 67 C CG1 . VAL A 1 10 ? -5.529 -0.908 0.385 1.00 93.13 10 A 1 ATOM 68 C CG2 . VAL A 1 10 ? -4.648 -2.152 2.361 1.00 93.27 10 A 1 ATOM 69 N N . MET A 1 11 ? -2.447 1.055 0.063 1.00 94.72 11 A 1 ATOM 70 C CA . MET A 1 11 ? -2.225 2.172 -0.853 1.00 94.60 11 A 1 ATOM 71 C C . MET A 1 11 ? -1.095 1.859 -1.826 1.00 95.57 11 A 1 ATOM 72 O O . MET A 1 11 ? -1.166 2.200 -3.005 1.00 95.24 11 A 1 ATOM 73 C CB . MET A 1 11 ? -1.890 3.435 -0.053 1.00 93.86 11 A 1 ATOM 74 C CG . MET A 1 11 ? -3.147 4.032 0.577 1.00 89.90 11 A 1 ATOM 75 S SD . MET A 1 11 ? -4.229 4.760 -0.638 1.00 85.27 11 A 1 ATOM 76 C CE . MET A 1 11 ? -5.758 4.795 0.283 1.00 77.11 11 A 1 ATOM 77 N N . ALA A 1 12 ? -0.052 1.201 -1.322 1.00 95.98 12 A 1 ATOM 78 C CA . ALA A 1 12 ? 1.086 0.823 -2.157 1.00 96.14 12 A 1 ATOM 79 C C . ALA A 1 12 ? 0.649 -0.157 -3.243 1.00 96.78 12 A 1 ATOM 80 O O . ALA A 1 12 ? 1.048 -0.034 -4.403 1.00 95.86 12 A 1 ATOM 81 C CB . ALA A 1 12 ? 2.181 0.201 -1.299 1.00 95.36 12 A 1 ATOM 82 N N . VAL A 1 13 ? -0.167 -1.128 -2.858 1.00 96.50 13 A 1 ATOM 83 C CA . VAL A 1 13 ? -0.675 -2.123 -3.802 1.00 96.46 13 A 1 ATOM 84 C C . VAL A 1 13 ? -1.567 -1.452 -4.842 1.00 96.87 13 A 1 ATOM 85 O O . VAL A 1 13 ? -1.502 -1.766 -6.037 1.00 96.29 13 A 1 ATOM 86 C CB . VAL A 1 13 ? -1.470 -3.221 -3.069 1.00 95.75 13 A 1 ATOM 87 C CG1 . VAL A 1 13 ? -2.063 -4.209 -4.065 1.00 93.68 13 A 1 ATOM 88 C CG2 . VAL A 1 13 ? -0.569 -3.953 -2.082 1.00 93.93 13 A 1 ATOM 89 N N . LEU A 1 14 ? -2.388 -0.537 -4.375 1.00 95.65 14 A 1 ATOM 90 C CA . LEU A 1 14 ? -3.287 0.197 -5.264 1.00 95.31 14 A 1 ATOM 91 C C . LEU A 1 14 ? -2.494 0.994 -6.289 1.00 96.16 14 A 1 ATOM 92 O O . LEU A 1 14 ? -2.831 1.017 -7.480 1.00 95.88 14 A 1 ATOM 93 C CB . LEU A 1 14 ? -4.172 1.147 -4.450 1.00 94.36 14 A 1 ATOM 94 C CG . LEU A 1 14 ? -5.521 1.423 -5.117 1.00 89.27 14 A 1 ATOM 95 C CD1 . LEU A 1 14 ? -6.589 0.487 -4.566 1.00 88.44 14 A 1 ATOM 96 C CD2 . LEU A 1 14 ? -5.931 2.866 -4.924 1.00 88.26 14 A 1 ATOM 97 N N . ALA A 1 15 ? -1.434 1.641 -5.823 1.00 96.13 15 A 1 ATOM 98 C CA . ALA A 1 15 ? -0.578 2.436 -6.699 1.00 95.71 15 A 1 ATOM 99 C C . ALA A 1 15 ? 0.092 1.551 -7.741 1.00 96.36 15 A 1 ATOM 100 O O . ALA A 1 15 ? 0.230 1.939 -8.903 1.00 95.38 15 A 1 ATOM 101 C CB . ALA A 1 15 ? 0.476 3.163 -5.870 1.00 94.54 15 A 1 ATOM 102 N N . ALA A 1 16 ? 0.508 0.357 -7.322 1.00 96.35 16 A 1 ATOM 103 C CA . ALA A 1 16 ? 1.152 -0.589 -8.230 1.00 95.90 16 A 1 ATOM 104 C C . ALA A 1 16 ? 0.195 -1.002 -9.343 1.00 96.57 16 A 1 ATOM 105 O O . ALA A 1 16 ? 0.595 -1.161 -10.497 1.00 95.26 16 A 1 ATOM 106 C CB . ALA A 1 16 ? 1.621 -1.814 -7.455 1.00 94.61 16 A 1 ATOM 107 N N . GLY A 1 17 ? -1.069 -1.174 -8.987 1.00 95.44 17 A 1 ATOM 108 C CA . GLY A 1 17 ? -2.084 -1.545 -9.965 1.00 94.98 17 A 1 ATOM 109 C C . GLY A 1 17 ? -2.325 -0.439 -10.975 1.00 95.97 17 A 1 ATOM 110 O O . GLY A 1 17 ? -2.526 -0.699 -12.162 1.00 95.51 17 A 1 ATOM 111 N N . ALA A 1 18 ? -2.291 0.794 -10.504 1.00 95.50 18 A 1 ATOM 112 C CA . ALA A 1 18 ? -2.491 1.956 -11.370 1.00 95.22 18 A 1 ATOM 113 C C . ALA A 1 18 ? -1.334 2.116 -12.351 1.00 95.94 18 A 1 ATOM 114 O O . ALA A 1 18 ? -1.514 2.630 -13.456 1.00 94.14 18 A 1 ATOM 115 C CB . ALA A 1 18 ? -2.634 3.216 -10.525 1.00 93.82 18 A 1 ATOM 116 N N . LEU A 1 19 ? -0.148 1.678 -11.929 1.00 94.40 19 A 1 ATOM 117 C CA . LEU A 1 19 ? 1.047 1.760 -12.773 1.00 93.92 19 A 1 ATOM 118 C C . LEU A 1 19 ? 0.872 0.944 -14.043 1.00 94.59 19 A 1 ATOM 119 O O . LEU A 1 19 ? 1.262 1.374 -15.136 1.00 92.29 19 A 1 ATOM 120 C CB . LEU A 1 19 ? 2.271 1.276 -11.991 1.00 92.05 19 A 1 ATOM 121 C CG . LEU A 1 19 ? 3.600 1.814 -12.514 1.00 86.11 19 A 1 ATOM 122 C CD1 . LEU A 1 19 ? 4.605 1.948 -11.380 1.00 81.68 19 A 1 ATOM 123 C CD2 . LEU A 1 19 ? 4.160 0.915 -13.602 1.00 79.69 19 A 1 ATOM 124 N N . ALA A 1 20 ? 0.295 -0.234 -13.912 1.00 92.08 20 A 1 ATOM 125 C CA . ALA A 1 20 ? 0.076 -1.116 -15.048 1.00 90.45 20 A 1 ATOM 126 C C . ALA A 1 20 ? -1.301 -0.886 -15.670 1.00 89.34 20 A 1 ATOM 127 O O . ALA A 1 20 ? -2.238 -0.525 -14.945 1.00 84.41 20 A 1 ATOM 128 C CB . ALA A 1 20 ? 0.246 -2.568 -14.621 1.00 86.12 20 A 1 ATOM 129 O OXT . ALA A 1 20 ? -1.445 -1.080 -16.889 1.00 77.83 20 A 1 #