# 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_spkb35926 # _entry.id spkb35926 # 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 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)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" "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" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 GLN 2 1 n TYR 3 1 n LEU 4 1 n LEU 5 1 n VAL 6 1 n ALA 7 1 n LEU 8 1 n SER 9 1 n LEU 10 1 n PHE 11 1 n ILE 12 1 n SER 13 1 n LEU 14 1 n SER 15 1 n SER 16 1 n ALA 17 # _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 @ 2025-07-07 22:03:18)" _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 93.60 _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 86.99 1 1 A GLN 2 2 89.49 1 2 A TYR 3 2 92.08 1 3 A LEU 4 2 93.65 1 4 A LEU 5 2 94.73 1 5 A VAL 6 2 97.38 1 6 A ALA 7 2 97.94 1 7 A LEU 8 2 94.77 1 8 A SER 9 2 95.51 1 9 A LEU 10 2 95.66 1 10 A PHE 11 2 94.57 1 11 A ILE 12 2 96.32 1 12 A SER 13 2 96.46 1 13 A LEU 14 2 94.84 1 14 A SER 15 2 94.26 1 15 A SER 16 2 91.78 1 16 A ALA 17 2 87.11 1 17 # _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 GLN . 2 A 2 A 3 1 n TYR . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n SER . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n PHE . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n SER . 16 A 16 A 17 1 n ALA . 17 A 17 # _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 ? -12.588 -0.159 3.098 1.00 93.54 1 A 1 ATOM 2 C CA . MET A 1 1 ? -11.549 0.521 2.312 1.00 94.37 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.153 0.106 2.788 1.00 94.56 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.439 0.882 3.415 1.00 93.57 1 A 1 ATOM 5 C CB . MET A 1 1 ? -11.720 2.033 2.415 1.00 90.88 1 A 1 ATOM 6 C CG . MET A 1 1 ? -11.834 2.545 3.844 1.00 83.98 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.272 4.285 3.873 1.00 77.53 1 A 1 ATOM 8 C CE . MET A 1 1 ? -12.311 4.576 5.633 1.00 67.48 1 A 1 ATOM 9 N N . GLN A 1 2 ? -9.777 -1.137 2.474 1.00 94.73 2 A 1 ATOM 10 C CA . GLN A 1 2 ? -8.483 -1.667 2.899 1.00 96.10 2 A 1 ATOM 11 C C . GLN A 1 2 ? -7.341 -1.122 2.045 1.00 96.67 2 A 1 ATOM 12 O O . GLN A 1 2 ? -6.185 -1.143 2.463 1.00 94.90 2 A 1 ATOM 13 C CB . GLN A 1 2 ? -8.510 -3.195 2.821 1.00 94.77 2 A 1 ATOM 14 C CG . GLN A 1 2 ? -9.449 -3.803 3.853 1.00 88.22 2 A 1 ATOM 15 C CD . GLN A 1 2 ? -9.553 -5.302 3.697 1.00 85.69 2 A 1 ATOM 16 O OE1 . GLN A 1 2 ? -9.077 -5.862 2.714 1.00 79.56 2 A 1 ATOM 17 N NE2 . GLN A 1 2 ? -10.174 -5.971 4.648 1.00 74.80 2 A 1 ATOM 18 N N . TYR A 1 3 ? -7.663 -0.639 0.843 1.00 95.97 3 A 1 ATOM 19 C CA . TYR A 1 3 ? -6.646 -0.080 -0.050 1.00 96.90 3 A 1 ATOM 20 C C . TYR A 1 3 ? -5.987 1.153 0.567 1.00 97.35 3 A 1 ATOM 21 O O . TYR A 1 3 ? -4.837 1.477 0.257 1.00 96.79 3 A 1 ATOM 22 C CB . TYR A 1 3 ? -7.275 0.290 -1.397 1.00 96.21 3 A 1 ATOM 23 C CG . TYR A 1 3 ? -7.628 -0.925 -2.228 1.00 92.27 3 A 1 ATOM 24 C CD1 . TYR A 1 3 ? -6.624 -1.740 -2.741 1.00 88.99 3 A 1 ATOM 25 C CD2 . TYR A 1 3 ? -8.952 -1.243 -2.502 1.00 88.38 3 A 1 ATOM 26 C CE1 . TYR A 1 3 ? -6.936 -2.857 -3.504 1.00 88.31 3 A 1 ATOM 27 C CE2 . TYR A 1 3 ? -9.271 -2.361 -3.266 1.00 88.36 3 A 1 ATOM 28 C CZ . TYR A 1 3 ? -8.257 -3.160 -3.764 1.00 88.87 3 A 1 ATOM 29 O OH . TYR A 1 3 ? -8.570 -4.260 -4.518 1.00 86.50 3 A 1 ATOM 30 N N . LEU A 1 4 ? -6.701 1.824 1.444 1.00 96.67 4 A 1 ATOM 31 C CA . LEU A 1 4 ? -6.176 3.015 2.110 1.00 97.24 4 A 1 ATOM 32 C C . LEU A 1 4 ? -4.981 2.646 2.989 1.00 97.65 4 A 1 ATOM 33 O O . LEU A 1 4 ? -3.955 3.321 2.985 1.00 97.51 4 A 1 ATOM 34 C CB . LEU A 1 4 ? -7.277 3.684 2.947 1.00 97.23 4 A 1 ATOM 35 C CG . LEU A 1 4 ? -7.498 5.169 2.644 1.00 90.37 4 A 1 ATOM 36 C CD1 . LEU A 1 4 ? -6.210 5.957 2.807 1.00 85.70 4 A 1 ATOM 37 C CD2 . LEU A 1 4 ? -8.048 5.340 1.234 1.00 86.79 4 A 1 ATOM 38 N N . LEU A 1 5 ? -5.108 1.552 3.742 1.00 97.59 5 A 1 ATOM 39 C CA . LEU A 1 5 ? -4.037 1.079 4.615 1.00 97.76 5 A 1 ATOM 40 C C . LEU A 1 5 ? -2.853 0.566 3.803 1.00 97.93 5 A 1 ATOM 41 O O . LEU A 1 5 ? -1.696 0.829 4.135 1.00 97.92 5 A 1 ATOM 42 C CB . LEU A 1 5 ? -4.558 -0.027 5.532 1.00 97.54 5 A 1 ATOM 43 C CG . LEU A 1 5 ? -5.380 0.488 6.712 1.00 92.17 5 A 1 ATOM 44 C CD1 . LEU A 1 5 ? -6.802 0.810 6.280 1.00 88.15 5 A 1 ATOM 45 C CD2 . LEU A 1 5 ? -5.389 -0.543 7.828 1.00 88.77 5 A 1 ATOM 46 N N . VAL A 1 6 ? -3.143 -0.170 2.730 1.00 98.14 6 A 1 ATOM 47 C CA . VAL A 1 6 ? -2.098 -0.719 1.865 1.00 98.14 6 A 1 ATOM 48 C C . VAL A 1 6 ? -1.329 0.401 1.171 1.00 98.30 6 A 1 ATOM 49 O O . VAL A 1 6 ? -0.099 0.359 1.071 1.00 98.21 6 A 1 ATOM 50 C CB . VAL A 1 6 ? -2.701 -1.667 0.813 1.00 97.88 6 A 1 ATOM 51 C CG1 . VAL A 1 6 ? -1.613 -2.210 -0.104 1.00 95.55 6 A 1 ATOM 52 C CG2 . VAL A 1 6 ? -3.426 -2.816 1.496 1.00 95.45 6 A 1 ATOM 53 N N . ALA A 1 7 ? -2.051 1.385 0.679 1.00 97.93 7 A 1 ATOM 54 C CA . ALA A 1 7 ? -1.435 2.515 -0.010 1.00 98.00 7 A 1 ATOM 55 C C . ALA A 1 7 ? -0.496 3.278 0.923 1.00 98.16 7 A 1 ATOM 56 O O . ALA A 1 7 ? 0.592 3.691 0.522 1.00 97.85 7 A 1 ATOM 57 C CB . ALA A 1 7 ? -2.518 3.450 -0.548 1.00 97.78 7 A 1 ATOM 58 N N . LEU A 1 8 ? -0.904 3.440 2.159 1.00 97.48 8 A 1 ATOM 59 C CA . LEU A 1 8 ? -0.095 4.149 3.148 1.00 97.46 8 A 1 ATOM 60 C C . LEU A 1 8 ? 1.193 3.387 3.444 1.00 97.77 8 A 1 ATOM 61 O O . LEU A 1 8 ? 2.274 3.975 3.507 1.00 97.74 8 A 1 ATOM 62 C CB . LEU A 1 8 ? -0.900 4.337 4.437 1.00 97.32 8 A 1 ATOM 63 C CG . LEU A 1 8 ? -0.301 5.370 5.388 1.00 92.06 8 A 1 ATOM 64 C CD1 . LEU A 1 8 ? -0.563 6.780 4.869 1.00 88.46 8 A 1 ATOM 65 C CD2 . LEU A 1 8 ? -0.890 5.208 6.782 1.00 89.84 8 A 1 ATOM 66 N N . SER A 1 9 ? 1.086 2.079 3.613 1.00 97.21 9 A 1 ATOM 67 C CA . SER A 1 9 ? 2.238 1.233 3.908 1.00 97.16 9 A 1 ATOM 68 C C . SER A 1 9 ? 3.212 1.191 2.735 1.00 97.45 9 A 1 ATOM 69 O O . SER A 1 9 ? 4.426 1.250 2.923 1.00 97.03 9 A 1 ATOM 70 C CB . SER A 1 9 ? 1.774 -0.181 4.246 1.00 96.69 9 A 1 ATOM 71 O OG . SER A 1 9 ? 2.870 -0.969 4.648 1.00 87.54 9 A 1 ATOM 72 N N . LEU A 1 10 ? 2.683 1.089 1.516 1.00 97.86 10 A 1 ATOM 73 C CA . LEU A 1 10 ? 3.513 1.039 0.313 1.00 97.87 10 A 1 ATOM 74 C C . LEU A 1 10 ? 4.240 2.360 0.091 1.00 98.11 10 A 1 ATOM 75 O O . LEU A 1 10 ? 5.409 2.381 -0.296 1.00 97.90 10 A 1 ATOM 76 C CB . LEU A 1 10 ? 2.647 0.709 -0.904 1.00 97.76 10 A 1 ATOM 77 C CG . LEU A 1 10 ? 2.158 -0.737 -0.947 1.00 93.84 10 A 1 ATOM 78 C CD1 . LEU A 1 10 ? 1.097 -0.904 -2.023 1.00 90.32 10 A 1 ATOM 79 C CD2 . LEU A 1 10 ? 3.320 -1.690 -1.209 1.00 91.64 10 A 1 ATOM 80 N N . PHE A 1 11 ? 3.553 3.456 0.324 1.00 97.36 11 A 1 ATOM 81 C CA . PHE A 1 11 ? 4.137 4.781 0.142 1.00 97.37 11 A 1 ATOM 82 C C . PHE A 1 11 ? 5.307 4.991 1.098 1.00 97.64 11 A 1 ATOM 83 O O . PHE A 1 11 ? 6.356 5.504 0.710 1.00 97.21 11 A 1 ATOM 84 C CB . PHE A 1 11 ? 3.071 5.852 0.372 1.00 96.90 11 A 1 ATOM 85 C CG . PHE A 1 11 ? 3.317 7.085 -0.457 1.00 94.61 11 A 1 ATOM 86 C CD1 . PHE A 1 11 ? 2.904 7.137 -1.778 1.00 91.58 11 A 1 ATOM 87 C CD2 . PHE A 1 11 ? 3.959 8.182 0.095 1.00 92.19 11 A 1 ATOM 88 C CE1 . PHE A 1 11 ? 3.129 8.270 -2.547 1.00 91.31 11 A 1 ATOM 89 C CE2 . PHE A 1 11 ? 4.193 9.316 -0.673 1.00 91.72 11 A 1 ATOM 90 C CZ . PHE A 1 11 ? 3.777 9.361 -1.992 1.00 92.40 11 A 1 ATOM 91 N N . ILE A 1 12 ? 5.136 4.578 2.339 1.00 98.10 12 A 1 ATOM 92 C CA . ILE A 1 12 ? 6.184 4.718 3.348 1.00 97.84 12 A 1 ATOM 93 C C . ILE A 1 12 ? 7.361 3.800 3.033 1.00 97.92 12 A 1 ATOM 94 O O . ILE A 1 12 ? 8.522 4.189 3.185 1.00 97.55 12 A 1 ATOM 95 C CB . ILE A 1 12 ? 5.630 4.409 4.753 1.00 97.42 12 A 1 ATOM 96 C CG1 . ILE A 1 12 ? 4.549 5.423 5.136 1.00 95.76 12 A 1 ATOM 97 C CG2 . ILE A 1 12 ? 6.755 4.440 5.789 1.00 95.04 12 A 1 ATOM 98 C CD1 . ILE A 1 12 ? 3.714 4.976 6.319 1.00 90.95 12 A 1 ATOM 99 N N . SER A 1 13 ? 7.066 2.582 2.584 1.00 98.16 13 A 1 ATOM 100 C CA . SER A 1 13 ? 8.107 1.609 2.256 1.00 98.04 13 A 1 ATOM 101 C C . SER A 1 13 ? 8.995 2.112 1.117 1.00 98.07 13 A 1 ATOM 102 O O . SER A 1 13 ? 10.220 2.025 1.186 1.00 97.06 13 A 1 ATOM 103 C CB . SER A 1 13 ? 7.474 0.271 1.869 1.00 97.42 13 A 1 ATOM 104 O OG . SER A 1 13 ? 6.801 -0.300 2.973 1.00 89.99 13 A 1 ATOM 105 N N . LEU A 1 14 ? 8.378 2.639 0.067 1.00 97.79 14 A 1 ATOM 106 C CA . LEU A 1 14 ? 9.116 3.152 -1.086 1.00 97.37 14 A 1 ATOM 107 C C . LEU A 1 14 ? 9.857 4.439 -0.745 1.00 97.44 14 A 1 ATOM 108 O O . LEU A 1 14 ? 10.974 4.666 -1.222 1.00 96.69 14 A 1 ATOM 109 C CB . LEU A 1 14 ? 8.157 3.396 -2.252 1.00 96.76 14 A 1 ATOM 110 C CG . LEU A 1 14 ? 7.582 2.121 -2.866 1.00 93.78 14 A 1 ATOM 111 C CD1 . LEU A 1 14 ? 6.417 2.449 -3.780 1.00 89.80 14 A 1 ATOM 112 C CD2 . LEU A 1 14 ? 8.660 1.367 -3.636 1.00 89.08 14 A 1 ATOM 113 N N . SER A 1 15 ? 9.244 5.265 0.059 1.00 97.30 15 A 1 ATOM 114 C CA . SER A 1 15 ? 9.845 6.537 0.453 1.00 96.75 15 A 1 ATOM 115 C C . SER A 1 15 ? 10.984 6.338 1.454 1.00 95.88 15 A 1 ATOM 116 O O . SER A 1 15 ? 11.963 7.087 1.451 1.00 92.85 15 A 1 ATOM 117 C CB . SER A 1 15 ? 8.783 7.458 1.050 1.00 95.27 15 A 1 ATOM 118 O OG . SER A 1 15 ? 9.324 8.733 1.313 1.00 87.52 15 A 1 ATOM 119 N N . SER A 1 16 ? 10.861 5.331 2.304 1.00 95.35 16 A 1 ATOM 120 C CA . SER A 1 16 ? 11.869 5.038 3.325 1.00 95.02 16 A 1 ATOM 121 C C . SER A 1 16 ? 12.994 4.159 2.786 1.00 93.79 16 A 1 ATOM 122 O O . SER A 1 16 ? 14.150 4.297 3.192 1.00 90.33 16 A 1 ATOM 123 C CB . SER A 1 16 ? 11.216 4.359 4.531 1.00 92.57 16 A 1 ATOM 124 O OG . SER A 1 16 ? 10.304 5.234 5.164 1.00 83.61 16 A 1 ATOM 125 N N . ALA A 1 17 ? 12.649 3.238 1.881 1.00 94.46 17 A 1 ATOM 126 C CA . ALA A 1 17 ? 13.615 2.306 1.314 1.00 91.45 17 A 1 ATOM 127 C C . ALA A 1 17 ? 14.292 2.887 0.077 1.00 88.36 17 A 1 ATOM 128 O O . ALA A 1 17 ? 13.581 3.395 -0.807 1.00 83.27 17 A 1 ATOM 129 C CB . ALA A 1 17 ? 12.934 0.987 0.974 1.00 86.89 17 A 1 ATOM 130 O OXT . ALA A 1 17 ? 15.527 2.807 -0.012 1.00 78.26 17 A 1 #