# 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_spkb22983 # _entry.id spkb22983 # 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 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 VAL 2 1 n SER 3 1 n PHE 4 1 n SER 5 1 n TYR 6 1 n LEU 7 1 n LEU 8 1 n LEU 9 1 n ALA 10 1 n CYS 11 1 n SER 12 1 n ALA 13 1 n ILE 14 1 n GLY 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 @ 2025-07-07 22:49:05)" _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 85.97 _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 73.83 1 1 A VAL 2 2 79.40 1 2 A SER 3 2 82.27 1 3 A PHE 4 2 84.41 1 4 A SER 5 2 87.86 1 5 A TYR 6 2 85.70 1 6 A LEU 7 2 89.36 1 7 A LEU 8 2 90.43 1 8 A LEU 9 2 88.31 1 9 A ALA 10 2 90.50 1 10 A CYS 11 2 88.90 1 11 A SER 12 2 89.68 1 12 A ALA 13 2 92.69 1 13 A ILE 14 2 87.70 1 14 A GLY 15 2 91.81 1 15 A ALA 16 2 89.74 1 16 A LEU 17 2 83.93 1 17 A ALA 18 2 78.93 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 VAL . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n PHE . 4 A 4 A 5 1 n SER . 5 A 5 A 6 1 n TYR . 6 A 6 A 7 1 n LEU . 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 CYS . 11 A 11 A 12 1 n SER . 12 A 12 A 13 1 n ALA . 13 A 13 A 14 1 n ILE . 14 A 14 A 15 1 n GLY . 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 ? -14.266 1.622 1.507 1.00 78.23 1 A 1 ATOM 2 C CA . MET A 1 1 ? -13.021 2.326 1.126 1.00 81.61 1 A 1 ATOM 3 C C . MET A 1 1 ? -11.877 1.335 0.884 1.00 82.73 1 A 1 ATOM 4 O O . MET A 1 1 ? -10.742 1.560 1.294 1.00 78.59 1 A 1 ATOM 5 C CB . MET A 1 1 ? -12.622 3.316 2.224 1.00 73.84 1 A 1 ATOM 6 C CG . MET A 1 1 ? -13.682 4.371 2.462 1.00 69.44 1 A 1 ATOM 7 S SD . MET A 1 1 ? -13.352 5.320 3.945 1.00 66.46 1 A 1 ATOM 8 C CE . MET A 1 1 ? -14.912 6.175 4.124 1.00 59.76 1 A 1 ATOM 9 N N . VAL A 1 2 ? -12.194 0.250 0.214 1.00 80.31 2 A 1 ATOM 10 C CA . VAL A 1 2 ? -11.213 -0.807 -0.066 1.00 82.65 2 A 1 ATOM 11 C C . VAL A 1 2 ? -10.165 -0.327 -1.073 1.00 85.62 2 A 1 ATOM 12 O O . VAL A 1 2 ? -8.988 -0.689 -0.982 1.00 83.42 2 A 1 ATOM 13 C CB . VAL A 1 2 ? -11.926 -2.066 -0.589 1.00 77.47 2 A 1 ATOM 14 C CG1 . VAL A 1 2 ? -10.926 -3.181 -0.854 1.00 71.71 2 A 1 ATOM 15 C CG2 . VAL A 1 2 ? -12.981 -2.538 0.394 1.00 74.65 2 A 1 ATOM 16 N N . SER A 1 3 ? -10.585 0.511 -2.014 1.00 81.45 3 A 1 ATOM 17 C CA . SER A 1 3 ? -9.697 1.047 -3.050 1.00 84.97 3 A 1 ATOM 18 C C . SER A 1 3 ? -8.564 1.878 -2.450 1.00 87.62 3 A 1 ATOM 19 O O . SER A 1 3 ? -7.401 1.734 -2.828 1.00 86.39 3 A 1 ATOM 20 C CB . SER A 1 3 ? -10.504 1.881 -4.039 1.00 81.01 3 A 1 ATOM 21 O OG . SER A 1 3 ? -9.697 2.266 -5.123 1.00 72.20 3 A 1 ATOM 22 N N . PHE A 1 4 ? -8.898 2.741 -1.492 1.00 87.61 4 A 1 ATOM 23 C CA . PHE A 1 4 ? -7.909 3.591 -0.829 1.00 87.88 4 A 1 ATOM 24 C C . PHE A 1 4 ? -6.945 2.763 0.019 1.00 90.82 4 A 1 ATOM 25 O O . PHE A 1 4 ? -5.746 3.040 0.057 1.00 89.60 4 A 1 ATOM 26 C CB . PHE A 1 4 ? -8.623 4.631 0.035 1.00 85.87 4 A 1 ATOM 27 C CG . PHE A 1 4 ? -7.692 5.695 0.549 1.00 84.47 4 A 1 ATOM 28 C CD1 . PHE A 1 4 ? -7.186 6.659 -0.314 1.00 81.79 4 A 1 ATOM 29 C CD2 . PHE A 1 4 ? -7.331 5.726 1.884 1.00 81.13 4 A 1 ATOM 30 C CE1 . PHE A 1 4 ? -6.324 7.644 0.149 1.00 80.05 4 A 1 ATOM 31 C CE2 . PHE A 1 4 ? -6.464 6.710 2.357 1.00 79.74 4 A 1 ATOM 32 C CZ . PHE A 1 4 ? -5.961 7.669 1.487 1.00 79.51 4 A 1 ATOM 33 N N . SER A 1 5 ? -7.464 1.737 0.673 1.00 88.87 5 A 1 ATOM 34 C CA . SER A 1 5 ? -6.647 0.841 1.492 1.00 89.58 5 A 1 ATOM 35 C C . SER A 1 5 ? -5.625 0.095 0.632 1.00 90.93 5 A 1 ATOM 36 O O . SER A 1 5 ? -4.481 -0.107 1.038 1.00 89.08 5 A 1 ATOM 37 C CB . SER A 1 5 ? -7.543 -0.149 2.230 1.00 87.88 5 A 1 ATOM 38 O OG . SER A 1 5 ? -6.803 -0.828 3.215 1.00 80.83 5 A 1 ATOM 39 N N . TYR A 1 6 ? -6.042 -0.284 -0.569 1.00 88.47 6 A 1 ATOM 40 C CA . TYR A 1 6 ? -5.167 -0.975 -1.513 1.00 89.33 6 A 1 ATOM 41 C C . TYR A 1 6 ? -4.035 -0.061 -1.985 1.00 91.27 6 A 1 ATOM 42 O O . TYR A 1 6 ? -2.887 -0.496 -2.120 1.00 89.94 6 A 1 ATOM 43 C CB . TYR A 1 6 ? -5.995 -1.463 -2.702 1.00 88.71 6 A 1 ATOM 44 C CG . TYR A 1 6 ? -5.248 -2.463 -3.549 1.00 85.94 6 A 1 ATOM 45 C CD1 . TYR A 1 6 ? -5.028 -3.762 -3.085 1.00 83.40 6 A 1 ATOM 46 C CD2 . TYR A 1 6 ? -4.774 -2.110 -4.805 1.00 82.95 6 A 1 ATOM 47 C CE1 . TYR A 1 6 ? -4.346 -4.686 -3.861 1.00 81.94 6 A 1 ATOM 48 C CE2 . TYR A 1 6 ? -4.084 -3.032 -5.589 1.00 82.23 6 A 1 ATOM 49 C CZ . TYR A 1 6 ? -3.876 -4.318 -5.111 1.00 83.20 6 A 1 ATOM 50 O OH . TYR A 1 6 ? -3.197 -5.227 -5.881 1.00 81.04 6 A 1 ATOM 51 N N . LEU A 1 7 ? -4.345 1.206 -2.212 1.00 92.41 7 A 1 ATOM 52 C CA . LEU A 1 7 ? -3.344 2.190 -2.628 1.00 92.23 7 A 1 ATOM 53 C C . LEU A 1 7 ? -2.297 2.410 -1.539 1.00 93.60 7 A 1 ATOM 54 O O . LEU A 1 7 ? -1.102 2.488 -1.830 1.00 93.13 7 A 1 ATOM 55 C CB . LEU A 1 7 ? -4.030 3.515 -2.971 1.00 91.76 7 A 1 ATOM 56 C CG . LEU A 1 7 ? -4.609 3.560 -4.378 1.00 85.83 7 A 1 ATOM 57 C CD1 . LEU A 1 7 ? -5.566 4.732 -4.517 1.00 83.27 7 A 1 ATOM 58 C CD2 . LEU A 1 7 ? -3.491 3.682 -5.409 1.00 82.62 7 A 1 ATOM 59 N N . LEU A 1 8 ? -2.744 2.491 -0.293 1.00 92.37 8 A 1 ATOM 60 C CA . LEU A 1 8 ? -1.839 2.658 0.846 1.00 92.73 8 A 1 ATOM 61 C C . LEU A 1 8 ? -0.912 1.454 0.987 1.00 93.96 8 A 1 ATOM 62 O O . LEU A 1 8 ? 0.286 1.609 1.238 1.00 93.83 8 A 1 ATOM 63 C CB . LEU A 1 8 ? -2.652 2.855 2.129 1.00 92.24 8 A 1 ATOM 64 C CG . LEU A 1 8 ? -3.047 4.305 2.395 1.00 88.07 8 A 1 ATOM 65 C CD1 . LEU A 1 8 ? -4.061 4.369 3.529 1.00 85.56 8 A 1 ATOM 66 C CD2 . LEU A 1 8 ? -1.822 5.139 2.754 1.00 84.69 8 A 1 ATOM 67 N N . LEU A 1 9 ? -1.462 0.266 0.804 1.00 90.90 9 A 1 ATOM 68 C CA . LEU A 1 9 ? -0.680 -0.966 0.884 1.00 90.72 9 A 1 ATOM 69 C C . LEU A 1 9 ? 0.380 -1.010 -0.211 1.00 92.14 9 A 1 ATOM 70 O O . LEU A 1 9 ? 1.532 -1.365 0.046 1.00 91.61 9 A 1 ATOM 71 C CB . LEU A 1 9 ? -1.615 -2.173 0.761 1.00 90.64 9 A 1 ATOM 72 C CG . LEU A 1 9 ? -0.921 -3.515 0.987 1.00 84.74 9 A 1 ATOM 73 C CD1 . LEU A 1 9 ? -0.676 -3.758 2.473 1.00 82.94 9 A 1 ATOM 74 C CD2 . LEU A 1 9 ? -1.762 -4.639 0.406 1.00 82.76 9 A 1 ATOM 75 N N . ALA A 1 10 ? 0.004 -0.642 -1.424 1.00 90.86 10 A 1 ATOM 76 C CA . ALA A 1 10 ? 0.919 -0.633 -2.562 1.00 90.55 10 A 1 ATOM 77 C C . ALA A 1 10 ? 2.051 0.371 -2.355 1.00 91.79 10 A 1 ATOM 78 O O . ALA A 1 10 ? 3.219 0.056 -2.594 1.00 89.94 10 A 1 ATOM 79 C CB . ALA A 1 10 ? 0.144 -0.313 -3.837 1.00 89.35 10 A 1 ATOM 80 N N . CYS A 1 11 ? 1.713 1.566 -1.890 1.00 91.28 11 A 1 ATOM 81 C CA . CYS A 1 11 ? 2.698 2.615 -1.639 1.00 90.91 11 A 1 ATOM 82 C C . CYS A 1 11 ? 3.667 2.205 -0.528 1.00 91.69 11 A 1 ATOM 83 O O . CYS A 1 11 ? 4.874 2.422 -0.635 1.00 88.18 11 A 1 ATOM 84 C CB . CYS A 1 11 ? 1.979 3.918 -1.275 1.00 87.75 11 A 1 ATOM 85 S SG . CYS A 1 11 ? 3.097 5.325 -1.282 1.00 83.58 11 A 1 ATOM 86 N N . SER A 1 12 ? 3.135 1.598 0.519 1.00 91.31 12 A 1 ATOM 87 C CA . SER A 1 12 ? 3.943 1.144 1.650 1.00 92.08 12 A 1 ATOM 88 C C . SER A 1 12 ? 4.890 0.023 1.233 1.00 93.30 12 A 1 ATOM 89 O O . SER A 1 12 ? 6.051 0.001 1.644 1.00 90.85 12 A 1 ATOM 90 C CB . SER A 1 12 ? 3.038 0.673 2.786 1.00 89.85 12 A 1 ATOM 91 O OG . SER A 1 12 ? 3.798 0.440 3.945 1.00 80.69 12 A 1 ATOM 92 N N . ALA A 1 13 ? 4.406 -0.895 0.402 1.00 92.90 13 A 1 ATOM 93 C CA . ALA A 1 13 ? 5.210 -2.017 -0.079 1.00 93.07 13 A 1 ATOM 94 C C . ALA A 1 13 ? 6.390 -1.535 -0.920 1.00 94.08 13 A 1 ATOM 95 O O . ALA A 1 13 ? 7.515 -2.010 -0.750 1.00 91.94 13 A 1 ATOM 96 C CB . ALA A 1 13 ? 4.330 -2.969 -0.886 1.00 91.45 13 A 1 ATOM 97 N N . ILE A 1 14 ? 6.143 -0.588 -1.813 1.00 92.15 14 A 1 ATOM 98 C CA . ILE A 1 14 ? 7.193 -0.022 -2.659 1.00 90.84 14 A 1 ATOM 99 C C . ILE A 1 14 ? 8.204 0.746 -1.815 1.00 91.66 14 A 1 ATOM 100 O O . ILE A 1 14 ? 9.415 0.611 -2.004 1.00 89.01 14 A 1 ATOM 101 C CB . ILE A 1 14 ? 6.583 0.885 -3.740 1.00 89.11 14 A 1 ATOM 102 C CG1 . ILE A 1 14 ? 5.711 0.070 -4.702 1.00 86.73 14 A 1 ATOM 103 C CG2 . ILE A 1 14 ? 7.692 1.589 -4.531 1.00 84.99 14 A 1 ATOM 104 C CD1 . ILE A 1 14 ? 4.737 0.919 -5.490 1.00 77.09 14 A 1 ATOM 105 N N . GLY A 1 15 ? 7.711 1.542 -0.880 1.00 91.70 15 A 1 ATOM 106 C CA . GLY A 1 15 ? 8.577 2.321 0.001 1.00 91.30 15 A 1 ATOM 107 C C . GLY A 1 15 ? 9.434 1.455 0.904 1.00 92.88 15 A 1 ATOM 108 O O . GLY A 1 15 ? 10.592 1.783 1.171 1.00 91.35 15 A 1 ATOM 109 N N . ALA A 1 16 ? 8.888 0.339 1.358 1.00 90.08 16 A 1 ATOM 110 C CA . ALA A 1 16 ? 9.609 -0.588 2.236 1.00 90.41 16 A 1 ATOM 111 C C . ALA A 1 16 ? 10.746 -1.294 1.501 1.00 91.98 16 A 1 ATOM 112 O O . ALA A 1 16 ? 11.812 -1.522 2.074 1.00 88.03 16 A 1 ATOM 113 C CB . ALA A 1 16 ? 8.635 -1.612 2.815 1.00 88.18 16 A 1 ATOM 114 N N . LEU A 1 17 ? 10.511 -1.645 0.243 1.00 89.42 17 A 1 ATOM 115 C CA . LEU A 1 17 ? 11.517 -2.328 -0.569 1.00 88.95 17 A 1 ATOM 116 C C . LEU A 1 17 ? 12.471 -1.356 -1.245 1.00 89.99 17 A 1 ATOM 117 O O . LEU A 1 17 ? 13.593 -1.733 -1.595 1.00 86.75 17 A 1 ATOM 118 C CB . LEU A 1 17 ? 10.825 -3.201 -1.621 1.00 85.34 17 A 1 ATOM 119 C CG . LEU A 1 17 ? 10.238 -4.492 -1.066 1.00 81.01 17 A 1 ATOM 120 C CD1 . LEU A 1 17 ? 9.267 -5.109 -2.055 1.00 76.60 17 A 1 ATOM 121 C CD2 . LEU A 1 17 ? 11.357 -5.480 -0.748 1.00 73.34 17 A 1 ATOM 122 N N . ALA A 1 18 ? 12.033 -0.119 -1.427 1.00 84.93 18 A 1 ATOM 123 C CA . ALA A 1 18 ? 12.831 0.913 -2.096 1.00 83.50 18 A 1 ATOM 124 C C . ALA A 1 18 ? 14.102 1.213 -1.303 1.00 81.98 18 A 1 ATOM 125 O O . ALA A 1 18 ? 15.182 1.283 -1.914 1.00 76.48 18 A 1 ATOM 126 C CB . ALA A 1 18 ? 11.998 2.176 -2.285 1.00 76.29 18 A 1 ATOM 127 O OXT . ALA A 1 18 ? 14.014 1.394 -0.088 1.00 70.37 18 A 1 #