# 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_spkb21495 # _entry.id spkb21495 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=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" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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 ARG 2 1 n VAL 3 1 n ASN 4 1 n ALA 5 1 n LEU 6 1 n LEU 7 1 n PRO 8 1 n LEU 9 1 n SER 10 1 n GLY 11 1 n LEU 12 1 n ILE 13 1 n GLY 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 @ 2025-07-09 16:05:31)" _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 90.44 _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 81.84 1 1 A ARG 2 2 81.61 1 2 A VAL 3 2 89.38 1 3 A ASN 4 2 88.85 1 4 A ALA 5 2 93.01 1 5 A LEU 6 2 91.33 1 6 A LEU 7 2 92.53 1 7 A PRO 8 2 94.76 1 8 A LEU 9 2 90.97 1 9 A SER 10 2 93.81 1 10 A GLY 11 2 95.28 1 11 A LEU 12 2 92.53 1 12 A ILE 13 2 91.51 1 13 A GLY 14 2 94.59 1 14 A THR 15 2 92.95 1 15 A ALA 16 2 95.70 1 16 A LEU 17 2 92.33 1 17 A ALA 18 2 86.15 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 ARG . 2 A 2 A 3 1 n VAL . 3 A 3 A 4 1 n ASN . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LEU . 7 A 7 A 8 1 n PRO . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n ILE . 13 A 13 A 14 1 n GLY . 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 ? 1.258 5.873 -13.622 1.00 85.84 1 A 1 ATOM 2 C CA . MET A 1 1 ? 2.229 4.865 -13.169 1.00 87.82 1 A 1 ATOM 3 C C . MET A 1 1 ? 2.586 5.086 -11.693 1.00 89.65 1 A 1 ATOM 4 O O . MET A 1 1 ? 3.541 5.778 -11.367 1.00 86.63 1 A 1 ATOM 5 C CB . MET A 1 1 ? 3.500 4.950 -14.011 1.00 83.06 1 A 1 ATOM 6 C CG . MET A 1 1 ? 4.146 6.336 -13.966 1.00 78.31 1 A 1 ATOM 7 S SD . MET A 1 1 ? 5.628 6.423 -14.981 1.00 76.74 1 A 1 ATOM 8 C CE . MET A 1 1 ? 6.142 8.104 -14.650 1.00 66.67 1 A 1 ATOM 9 N N . ARG A 1 2 ? 1.798 4.503 -10.802 1.00 85.81 2 A 1 ATOM 10 C CA . ARG A 1 2 ? 2.040 4.640 -9.368 1.00 90.54 2 A 1 ATOM 11 C C . ARG A 1 2 ? 1.486 3.455 -8.582 1.00 92.43 2 A 1 ATOM 12 O O . ARG A 1 2 ? 1.721 3.334 -7.387 1.00 91.16 2 A 1 ATOM 13 C CB . ARG A 1 2 ? 1.408 5.940 -8.863 1.00 88.24 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -0.053 6.090 -9.252 1.00 82.00 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -0.536 7.481 -8.891 1.00 82.81 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -1.911 7.711 -9.326 1.00 75.62 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -2.975 7.253 -8.677 1.00 75.05 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -2.833 6.533 -7.584 1.00 66.86 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -4.187 7.512 -9.136 1.00 67.17 2 A 1 ATOM 20 N N . VAL A 1 3 ? 0.773 2.579 -9.233 1.00 90.27 3 A 1 ATOM 21 C CA . VAL A 1 3 ? 0.211 1.381 -8.593 1.00 91.32 3 A 1 ATOM 22 C C . VAL A 1 3 ? -0.423 1.708 -7.241 1.00 93.44 3 A 1 ATOM 23 O O . VAL A 1 3 ? -0.044 1.156 -6.211 1.00 92.64 3 A 1 ATOM 24 C CB . VAL A 1 3 ? 1.311 0.320 -8.394 1.00 89.63 3 A 1 ATOM 25 C CG1 . VAL A 1 3 ? 0.685 -1.000 -7.961 1.00 83.62 3 A 1 ATOM 26 C CG2 . VAL A 1 3 ? 2.099 0.128 -9.678 1.00 84.77 3 A 1 ATOM 27 N N . ASN A 1 4 ? -1.397 2.613 -7.237 1.00 91.54 4 A 1 ATOM 28 C CA . ASN A 1 4 ? -2.089 3.018 -6.008 1.00 91.85 4 A 1 ATOM 29 C C . ASN A 1 4 ? -1.177 3.789 -5.056 1.00 93.14 4 A 1 ATOM 30 O O . ASN A 1 4 ? -1.499 3.950 -3.885 1.00 93.20 4 A 1 ATOM 31 C CB . ASN A 1 4 ? -2.639 1.783 -5.291 1.00 90.10 4 A 1 ATOM 32 C CG . ASN A 1 4 ? -3.857 1.229 -5.995 1.00 86.39 4 A 1 ATOM 33 O OD1 . ASN A 1 4 ? -4.978 1.611 -5.708 1.00 83.39 4 A 1 ATOM 34 N ND2 . ASN A 1 4 ? -3.645 0.311 -6.913 1.00 81.16 4 A 1 ATOM 35 N N . ALA A 1 5 ? -0.035 4.246 -5.550 1.00 92.41 5 A 1 ATOM 36 C CA . ALA A 1 5 ? 0.916 5.017 -4.744 1.00 93.07 5 A 1 ATOM 37 C C . ALA A 1 5 ? 1.456 4.218 -3.559 1.00 94.62 5 A 1 ATOM 38 O O . ALA A 1 5 ? 2.160 4.754 -2.714 1.00 93.32 5 A 1 ATOM 39 C CB . ALA A 1 5 ? 0.249 6.297 -4.248 1.00 91.61 5 A 1 ATOM 40 N N . LEU A 1 6 ? 1.126 2.949 -3.483 1.00 93.03 6 A 1 ATOM 41 C CA . LEU A 1 6 ? 1.603 2.074 -2.405 1.00 92.86 6 A 1 ATOM 42 C C . LEU A 1 6 ? 1.092 2.513 -1.034 1.00 94.57 6 A 1 ATOM 43 O O . LEU A 1 6 ? 1.342 1.849 -0.034 1.00 93.31 6 A 1 ATOM 44 C CB . LEU A 1 6 ? 3.137 2.058 -2.394 1.00 92.54 6 A 1 ATOM 45 C CG . LEU A 1 6 ? 3.779 1.694 -3.733 1.00 90.21 6 A 1 ATOM 46 C CD1 . LEU A 1 6 ? 5.294 1.812 -3.619 1.00 87.71 6 A 1 ATOM 47 C CD2 . LEU A 1 6 ? 3.386 0.280 -4.134 1.00 86.39 6 A 1 ATOM 48 N N . LEU A 1 7 ? 0.394 3.628 -0.965 1.00 94.77 7 A 1 ATOM 49 C CA . LEU A 1 7 ? -0.131 4.156 0.299 1.00 94.31 7 A 1 ATOM 50 C C . LEU A 1 7 ? -1.390 3.408 0.745 1.00 95.08 7 A 1 ATOM 51 O O . LEU A 1 7 ? -1.456 2.913 1.870 1.00 94.69 7 A 1 ATOM 52 C CB . LEU A 1 7 ? -0.425 5.654 0.160 1.00 93.48 7 A 1 ATOM 53 C CG . LEU A 1 7 ? -0.966 6.308 1.431 1.00 90.71 7 A 1 ATOM 54 C CD1 . LEU A 1 7 ? 0.097 6.296 2.520 1.00 88.92 7 A 1 ATOM 55 C CD2 . LEU A 1 7 ? -1.394 7.734 1.126 1.00 88.27 7 A 1 ATOM 56 N N . PRO A 1 8 ? -2.419 3.342 -0.112 1.00 95.62 8 A 1 ATOM 57 C CA . PRO A 1 8 ? -3.660 2.643 0.240 1.00 95.34 8 A 1 ATOM 58 C C . PRO A 1 8 ? -3.446 1.147 0.418 1.00 96.01 8 A 1 ATOM 59 O O . PRO A 1 8 ? -4.160 0.496 1.177 1.00 95.11 8 A 1 ATOM 60 C CB . PRO A 1 8 ? -4.583 2.936 -0.948 1.00 93.78 8 A 1 ATOM 61 C CG . PRO A 1 8 ? -3.634 3.172 -2.081 1.00 92.66 8 A 1 ATOM 62 C CD . PRO A 1 8 ? -2.468 3.905 -1.455 1.00 94.81 8 A 1 ATOM 63 N N . LEU A 1 9 ? -2.458 0.605 -0.261 1.00 93.38 9 A 1 ATOM 64 C CA . LEU A 1 9 ? -2.138 -0.814 -0.159 1.00 93.22 9 A 1 ATOM 65 C C . LEU A 1 9 ? -1.643 -1.144 1.242 1.00 94.21 9 A 1 ATOM 66 O O . LEU A 1 9 ? -2.031 -2.151 1.828 1.00 93.35 9 A 1 ATOM 67 C CB . LEU A 1 9 ? -1.072 -1.186 -1.188 1.00 92.30 9 A 1 ATOM 68 C CG . LEU A 1 9 ? -1.509 -0.998 -2.641 1.00 89.33 9 A 1 ATOM 69 C CD1 . LEU A 1 9 ? -0.336 -1.267 -3.570 1.00 86.41 9 A 1 ATOM 70 C CD2 . LEU A 1 9 ? -2.667 -1.931 -2.962 1.00 85.59 9 A 1 ATOM 71 N N . SER A 1 10 ? -0.778 -0.301 1.786 1.00 95.70 10 A 1 ATOM 72 C CA . SER A 1 10 ? -0.228 -0.499 3.125 1.00 95.34 10 A 1 ATOM 73 C C . SER A 1 10 ? -1.316 -0.345 4.181 1.00 95.70 10 A 1 ATOM 74 O O . SER A 1 10 ? -1.299 -1.014 5.206 1.00 94.38 10 A 1 ATOM 75 C CB . SER A 1 10 ? 0.892 0.505 3.387 1.00 93.97 10 A 1 ATOM 76 O OG . SER A 1 10 ? 1.976 0.279 2.508 1.00 87.80 10 A 1 ATOM 77 N N . GLY A 1 11 ? -2.260 0.542 3.928 1.00 95.06 11 A 1 ATOM 78 C CA . GLY A 1 11 ? -3.360 0.762 4.861 1.00 94.87 11 A 1 ATOM 79 C C . GLY A 1 11 ? -4.248 -0.458 5.002 1.00 96.08 11 A 1 ATOM 80 O O . GLY A 1 11 ? -4.652 -0.818 6.107 1.00 95.10 11 A 1 ATOM 81 N N . LEU A 1 12 ? -4.553 -1.099 3.887 1.00 94.09 12 A 1 ATOM 82 C CA . LEU A 1 12 ? -5.391 -2.294 3.884 1.00 94.37 12 A 1 ATOM 83 C C . LEU A 1 12 ? -4.712 -3.441 4.629 1.00 95.36 12 A 1 ATOM 84 O O . LEU A 1 12 ? -5.342 -4.135 5.425 1.00 94.51 12 A 1 ATOM 85 C CB . LEU A 1 12 ? -5.684 -2.718 2.445 1.00 93.63 12 A 1 ATOM 86 C CG . LEU A 1 12 ? -6.546 -1.729 1.661 1.00 90.97 12 A 1 ATOM 87 C CD1 . LEU A 1 12 ? -6.583 -2.128 0.195 1.00 89.06 12 A 1 ATOM 88 C CD2 . LEU A 1 12 ? -7.953 -1.690 2.236 1.00 88.21 12 A 1 ATOM 89 N N . ILE A 1 13 ? -3.437 -3.629 4.374 1.00 94.00 13 A 1 ATOM 90 C CA . ILE A 1 13 ? -2.667 -4.684 5.024 1.00 93.15 13 A 1 ATOM 91 C C . ILE A 1 13 ? -2.405 -4.343 6.487 1.00 93.76 13 A 1 ATOM 92 O O . ILE A 1 13 ? -2.469 -5.207 7.361 1.00 92.83 13 A 1 ATOM 93 C CB . ILE A 1 13 ? -1.334 -4.900 4.297 1.00 92.79 13 A 1 ATOM 94 C CG1 . ILE A 1 13 ? -1.587 -5.287 2.837 1.00 90.92 13 A 1 ATOM 95 C CG2 . ILE A 1 13 ? -0.527 -5.992 5.000 1.00 89.85 13 A 1 ATOM 96 C CD1 . ILE A 1 13 ? -0.333 -5.289 1.989 1.00 84.81 13 A 1 ATOM 97 N N . GLY A 1 14 ? -2.104 -3.095 6.751 1.00 94.57 14 A 1 ATOM 98 C CA . GLY A 1 14 ? -1.826 -2.656 8.116 1.00 93.65 14 A 1 ATOM 99 C C . GLY A 1 14 ? -3.009 -2.839 9.039 1.00 95.13 14 A 1 ATOM 100 O O . GLY A 1 14 ? -2.859 -3.284 10.174 1.00 95.02 14 A 1 ATOM 101 N N . THR A 1 15 ? -4.202 -2.493 8.571 1.00 94.68 15 A 1 ATOM 102 C CA . THR A 1 15 ? -5.413 -2.619 9.381 1.00 94.44 15 A 1 ATOM 103 C C . THR A 1 15 ? -5.732 -4.082 9.677 1.00 95.47 15 A 1 ATOM 104 O O . THR A 1 15 ? -6.254 -4.406 10.742 1.00 94.81 15 A 1 ATOM 105 C CB . THR A 1 15 ? -6.609 -1.970 8.670 1.00 93.18 15 A 1 ATOM 106 O OG1 . THR A 1 15 ? -7.739 -1.986 9.539 1.00 89.54 15 A 1 ATOM 107 C CG2 . THR A 1 15 ? -6.964 -2.709 7.394 1.00 88.51 15 A 1 ATOM 108 N N . ALA A 1 16 ? -5.407 -4.963 8.744 1.00 95.96 16 A 1 ATOM 109 C CA . ALA A 1 16 ? -5.651 -6.392 8.909 1.00 95.79 16 A 1 ATOM 110 C C . ALA A 1 16 ? -4.606 -7.030 9.818 1.00 96.33 16 A 1 ATOM 111 O O . ALA A 1 16 ? -4.926 -7.905 10.625 1.00 95.34 16 A 1 ATOM 112 C CB . ALA A 1 16 ? -5.645 -7.082 7.547 1.00 95.06 16 A 1 ATOM 113 N N . LEU A 1 17 ? -3.362 -6.594 9.693 1.00 95.38 17 A 1 ATOM 114 C CA . LEU A 1 17 ? -2.267 -7.126 10.497 1.00 95.11 17 A 1 ATOM 115 C C . LEU A 1 17 ? -2.000 -6.260 11.722 1.00 95.47 17 A 1 ATOM 116 O O . LEU A 1 17 ? -1.098 -6.557 12.506 1.00 94.58 17 A 1 ATOM 117 C CB . LEU A 1 17 ? -0.987 -7.230 9.643 1.00 93.95 17 A 1 ATOM 118 C CG . LEU A 1 17 ? -0.912 -8.450 8.716 1.00 90.50 17 A 1 ATOM 119 C CD1 . LEU A 1 17 ? -0.950 -9.717 9.545 1.00 87.66 17 A 1 ATOM 120 C CD2 . LEU A 1 17 ? -2.057 -8.431 7.724 1.00 85.98 17 A 1 ATOM 121 N N . ALA A 1 18 ? -2.798 -5.202 11.898 1.00 91.41 18 A 1 ATOM 122 C CA . ALA A 1 18 ? -2.650 -4.260 13.019 1.00 90.08 18 A 1 ATOM 123 C C . ALA A 1 18 ? -2.015 -4.928 14.241 1.00 88.51 18 A 1 ATOM 124 O O . ALA A 1 18 ? -0.830 -4.649 14.517 1.00 84.53 18 A 1 ATOM 125 C CB . ALA A 1 18 ? -4.014 -3.685 13.385 1.00 84.96 18 A 1 ATOM 126 O OXT . ALA A 1 18 ? -2.684 -5.725 14.899 1.00 77.41 18 A 1 #