# 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_spkb33042 # _entry.id spkb33042 # 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" "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" "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" "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 LYS 2 1 n SER 3 1 n ARG 4 1 n ILE 5 1 n PHE 6 1 n PHE 7 1 n ILE 8 1 n THR 9 1 n LEU 10 1 n LEU 11 1 n THR 12 1 n ILE 13 1 n VAL 14 1 n ALA 15 1 n ALA 16 # _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 @ 2025-07-13 11:11:31)" _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 95.21 _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 88.55 1 1 A LYS 2 2 89.17 1 2 A SER 3 2 95.28 1 3 A ARG 4 2 89.06 1 4 A ILE 5 2 97.22 1 5 A PHE 6 2 96.83 1 6 A PHE 7 2 96.74 1 7 A ILE 8 2 97.59 1 8 A THR 9 2 97.79 1 9 A LEU 10 2 96.84 1 10 A LEU 11 2 96.22 1 11 A THR 12 2 97.49 1 12 A ILE 13 2 97.75 1 13 A VAL 14 2 97.24 1 14 A ALA 15 2 98.24 1 15 A ALA 16 2 95.23 1 16 # _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 ARG . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n PHE . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n THR . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n ILE . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n ALA . 15 A 15 A 16 1 n ALA . 16 A 16 # _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 ? 4.131 2.018 10.353 1.00 93.28 1 A 1 ATOM 2 C CA . MET A 1 1 ? 2.723 2.377 10.612 1.00 94.90 1 A 1 ATOM 3 C C . MET A 1 1 ? 1.793 1.569 9.707 1.00 95.42 1 A 1 ATOM 4 O O . MET A 1 1 ? 2.094 1.351 8.542 1.00 92.63 1 A 1 ATOM 5 C CB . MET A 1 1 ? 2.510 3.868 10.366 1.00 91.47 1 A 1 ATOM 6 C CG . MET A 1 1 ? 3.277 4.726 11.364 1.00 85.81 1 A 1 ATOM 7 S SD . MET A 1 1 ? 3.039 6.483 11.091 1.00 82.03 1 A 1 ATOM 8 C CE . MET A 1 1 ? 3.941 7.150 12.469 1.00 72.83 1 A 1 ATOM 9 N N . LYS A 1 2 ? 0.675 1.115 10.232 1.00 95.67 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -0.273 0.288 9.484 1.00 96.00 2 A 1 ATOM 11 C C . LYS A 1 2 ? -0.939 1.069 8.348 1.00 96.25 2 A 1 ATOM 12 O O . LYS A 1 2 ? -1.312 0.483 7.333 1.00 94.84 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -1.331 -0.259 10.437 1.00 94.28 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -0.740 -1.185 11.491 1.00 88.81 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -1.800 -1.702 12.437 1.00 85.68 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -1.186 -2.611 13.483 1.00 78.69 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -2.196 -3.088 14.457 1.00 72.30 2 A 1 ATOM 18 N N . SER A 1 3 ? -1.088 2.354 8.518 1.00 96.90 3 A 1 ATOM 19 C CA . SER A 1 3 ? -1.710 3.198 7.497 1.00 97.42 3 A 1 ATOM 20 C C . SER A 1 3 ? -0.901 3.179 6.201 1.00 97.80 3 A 1 ATOM 21 O O . SER A 1 3 ? -1.455 3.181 5.106 1.00 96.71 3 A 1 ATOM 22 C CB . SER A 1 3 ? -1.843 4.633 8.009 1.00 96.08 3 A 1 ATOM 23 O OG . SER A 1 3 ? -2.592 4.672 9.207 1.00 86.75 3 A 1 ATOM 24 N N . ARG A 1 4 ? 0.431 3.138 6.331 1.00 97.37 4 A 1 ATOM 25 C CA . ARG A 1 4 ? 1.312 3.110 5.171 1.00 98.00 4 A 1 ATOM 26 C C . ARG A 1 4 ? 1.146 1.804 4.406 1.00 98.37 4 A 1 ATOM 27 O O . ARG A 1 4 ? 1.124 1.790 3.175 1.00 97.84 4 A 1 ATOM 28 C CB . ARG A 1 4 ? 2.775 3.255 5.596 1.00 97.49 4 A 1 ATOM 29 C CG . ARG A 1 4 ? 3.211 4.713 5.731 1.00 93.22 4 A 1 ATOM 30 C CD . ARG A 1 4 ? 2.627 5.340 6.988 1.00 89.40 4 A 1 ATOM 31 N NE . ARG A 1 4 ? 3.219 6.656 7.264 1.00 83.03 4 A 1 ATOM 32 C CZ . ARG A 1 4 ? 2.538 7.766 7.477 1.00 79.48 4 A 1 ATOM 33 N NH1 . ARG A 1 4 ? 1.227 7.765 7.449 1.00 73.57 4 A 1 ATOM 34 N NH2 . ARG A 1 4 ? 3.182 8.898 7.724 1.00 71.88 4 A 1 ATOM 35 N N . ILE A 1 5 ? 1.033 0.711 5.127 1.00 97.97 5 A 1 ATOM 36 C CA . ILE A 1 5 ? 0.882 -0.604 4.517 1.00 98.18 5 A 1 ATOM 37 C C . ILE A 1 5 ? -0.424 -0.680 3.732 1.00 98.32 5 A 1 ATOM 38 O O . ILE A 1 5 ? -0.484 -1.271 2.652 1.00 98.15 5 A 1 ATOM 39 C CB . ILE A 1 5 ? 0.910 -1.701 5.596 1.00 98.12 5 A 1 ATOM 40 C CG1 . ILE A 1 5 ? 2.231 -1.642 6.368 1.00 96.88 5 A 1 ATOM 41 C CG2 . ILE A 1 5 ? 0.732 -3.071 4.957 1.00 96.56 5 A 1 ATOM 42 C CD1 . ILE A 1 5 ? 2.238 -2.543 7.581 1.00 93.58 5 A 1 ATOM 43 N N . PHE A 1 6 ? -1.455 -0.094 4.272 1.00 98.37 6 A 1 ATOM 44 C CA . PHE A 1 6 ? -2.760 -0.082 3.619 1.00 98.41 6 A 1 ATOM 45 C C . PHE A 1 6 ? -2.692 0.664 2.291 1.00 98.49 6 A 1 ATOM 46 O O . PHE A 1 6 ? -3.267 0.240 1.292 1.00 98.36 6 A 1 ATOM 47 C CB . PHE A 1 6 ? -3.780 0.588 4.541 1.00 98.27 6 A 1 ATOM 48 C CG . PHE A 1 6 ? -5.000 -0.264 4.760 1.00 97.34 6 A 1 ATOM 49 C CD1 . PHE A 1 6 ? -5.010 -1.234 5.747 1.00 95.48 6 A 1 ATOM 50 C CD2 . PHE A 1 6 ? -6.120 -0.091 3.971 1.00 95.90 6 A 1 ATOM 51 C CE1 . PHE A 1 6 ? -6.128 -2.025 5.950 1.00 94.89 6 A 1 ATOM 52 C CE2 . PHE A 1 6 ? -7.246 -0.881 4.165 1.00 94.89 6 A 1 ATOM 53 C CZ . PHE A 1 6 ? -7.251 -1.846 5.155 1.00 94.75 6 A 1 ATOM 54 N N . PHE A 1 7 ? -1.974 1.770 2.287 1.00 98.34 7 A 1 ATOM 55 C CA . PHE A 1 7 ? -1.823 2.587 1.088 1.00 98.40 7 A 1 ATOM 56 C C . PHE A 1 7 ? -1.092 1.813 -0.005 1.00 98.47 7 A 1 ATOM 57 O O . PHE A 1 7 ? -1.486 1.834 -1.169 1.00 98.30 7 A 1 ATOM 58 C CB . PHE A 1 7 ? -1.053 3.864 1.434 1.00 98.23 7 A 1 ATOM 59 C CG . PHE A 1 7 ? -1.635 5.087 0.775 1.00 97.21 7 A 1 ATOM 60 C CD1 . PHE A 1 7 ? -1.478 5.299 -0.582 1.00 95.25 7 A 1 ATOM 61 C CD2 . PHE A 1 7 ? -2.344 6.017 1.523 1.00 95.64 7 A 1 ATOM 62 C CE1 . PHE A 1 7 ? -2.023 6.417 -1.193 1.00 94.79 7 A 1 ATOM 63 C CE2 . PHE A 1 7 ? -2.890 7.144 0.917 1.00 94.67 7 A 1 ATOM 64 C CZ . PHE A 1 7 ? -2.726 7.344 -0.441 1.00 94.80 7 A 1 ATOM 65 N N . ILE A 1 8 ? -0.029 1.121 0.386 1.00 98.48 8 A 1 ATOM 66 C CA . ILE A 1 8 ? 0.764 0.339 -0.555 1.00 98.45 8 A 1 ATOM 67 C C . ILE A 1 8 ? -0.048 -0.835 -1.095 1.00 98.53 8 A 1 ATOM 68 O O . ILE A 1 8 ? -0.004 -1.140 -2.287 1.00 98.41 8 A 1 ATOM 69 C CB . ILE A 1 8 ? 2.049 -0.172 0.122 1.00 98.35 8 A 1 ATOM 70 C CG1 . ILE A 1 8 ? 2.915 1.011 0.568 1.00 97.36 8 A 1 ATOM 71 C CG2 . ILE A 1 8 ? 2.836 -1.061 -0.841 1.00 97.16 8 A 1 ATOM 72 C CD1 . ILE A 1 8 ? 4.071 0.598 1.457 1.00 93.98 8 A 1 ATOM 73 N N . THR A 1 9 ? -0.780 -1.481 -0.219 1.00 98.59 9 A 1 ATOM 74 C CA . THR A 1 9 ? -1.590 -2.630 -0.603 1.00 98.58 9 A 1 ATOM 75 C C . THR A 1 9 ? -2.669 -2.223 -1.604 1.00 98.67 9 A 1 ATOM 76 O O . THR A 1 9 ? -2.917 -2.923 -2.586 1.00 98.49 9 A 1 ATOM 77 C CB . THR A 1 9 ? -2.261 -3.243 0.632 1.00 98.40 9 A 1 ATOM 78 O OG1 . THR A 1 9 ? -1.281 -3.585 1.602 1.00 96.30 9 A 1 ATOM 79 C CG2 . THR A 1 9 ? -3.041 -4.490 0.245 1.00 95.51 9 A 1 ATOM 80 N N . LEU A 1 10 ? -3.292 -1.106 -1.356 1.00 98.62 10 A 1 ATOM 81 C CA . LEU A 1 10 ? -4.340 -0.602 -2.235 1.00 98.54 10 A 1 ATOM 82 C C . LEU A 1 10 ? -3.787 -0.318 -3.627 1.00 98.59 10 A 1 ATOM 83 O O . LEU A 1 10 ? -4.426 -0.623 -4.634 1.00 98.37 10 A 1 ATOM 84 C CB . LEU A 1 10 ? -4.933 0.674 -1.642 1.00 98.30 10 A 1 ATOM 85 C CG . LEU A 1 10 ? -6.083 1.250 -2.453 1.00 95.15 10 A 1 ATOM 86 C CD1 . LEU A 1 10 ? -7.276 0.299 -2.430 1.00 93.07 10 A 1 ATOM 87 C CD2 . LEU A 1 10 ? -6.496 2.603 -1.895 1.00 94.08 10 A 1 ATOM 88 N N . LEU A 1 11 ? -2.612 0.262 -3.685 1.00 98.51 11 A 1 ATOM 89 C CA . LEU A 1 11 ? -1.970 0.585 -4.956 1.00 98.42 11 A 1 ATOM 90 C C . LEU A 1 11 ? -1.617 -0.684 -5.722 1.00 98.55 11 A 1 ATOM 91 O O . LEU A 1 11 ? -1.733 -0.730 -6.946 1.00 98.33 11 A 1 ATOM 92 C CB . LEU A 1 11 ? -0.712 1.409 -4.695 1.00 98.11 11 A 1 ATOM 93 C CG . LEU A 1 11 ? -0.011 1.882 -5.960 1.00 94.53 11 A 1 ATOM 94 C CD1 . LEU A 1 11 ? -0.896 2.862 -6.721 1.00 91.04 11 A 1 ATOM 95 C CD2 . LEU A 1 11 ? 1.314 2.546 -5.612 1.00 92.25 11 A 1 ATOM 96 N N . THR A 1 12 ? -1.190 -1.707 -5.002 1.00 98.57 12 A 1 ATOM 97 C CA . THR A 1 12 ? -0.784 -2.968 -5.609 1.00 98.62 12 A 1 ATOM 98 C C . THR A 1 12 ? -1.971 -3.687 -6.249 1.00 98.70 12 A 1 ATOM 99 O O . THR A 1 12 ? -1.874 -4.174 -7.374 1.00 98.40 12 A 1 ATOM 100 C CB . THR A 1 12 ? -0.141 -3.881 -4.560 1.00 98.35 12 A 1 ATOM 101 O OG1 . THR A 1 12 ? 0.956 -3.214 -3.943 1.00 95.59 12 A 1 ATOM 102 C CG2 . THR A 1 12 ? 0.373 -5.160 -5.212 1.00 94.23 12 A 1 ATOM 103 N N . ILE A 1 13 ? -3.079 -3.750 -5.552 1.00 98.69 13 A 1 ATOM 104 C CA . ILE A 1 13 ? -4.263 -4.430 -6.060 1.00 98.62 13 A 1 ATOM 105 C C . ILE A 1 13 ? -4.846 -3.705 -7.272 1.00 98.67 13 A 1 ATOM 106 O O . ILE A 1 13 ? -5.372 -4.331 -8.189 1.00 98.33 13 A 1 ATOM 107 C CB . ILE A 1 13 ? -5.337 -4.563 -4.966 1.00 98.36 13 A 1 ATOM 108 C CG1 . ILE A 1 13 ? -5.712 -3.199 -4.401 1.00 97.24 13 A 1 ATOM 109 C CG2 . ILE A 1 13 ? -4.830 -5.487 -3.868 1.00 97.08 13 A 1 ATOM 110 C CD1 . ILE A 1 13 ? -6.884 -3.254 -3.436 1.00 94.98 13 A 1 ATOM 111 N N . VAL A 1 14 ? -4.763 -2.399 -7.263 1.00 98.59 14 A 1 ATOM 112 C CA . VAL A 1 14 ? -5.273 -1.596 -8.371 1.00 98.46 14 A 1 ATOM 113 C C . VAL A 1 14 ? -4.375 -1.719 -9.594 1.00 98.55 14 A 1 ATOM 114 O O . VAL A 1 14 ? -4.852 -1.749 -10.731 1.00 98.06 14 A 1 ATOM 115 C CB . VAL A 1 14 ? -5.389 -0.116 -7.963 1.00 97.79 14 A 1 ATOM 116 C CG1 . VAL A 1 14 ? -5.799 0.735 -9.156 1.00 94.41 14 A 1 ATOM 117 C CG2 . VAL A 1 14 ? -6.396 0.042 -6.846 1.00 94.83 14 A 1 ATOM 118 N N . ALA A 1 15 ? -3.078 -1.781 -9.363 1.00 98.48 15 A 1 ATOM 119 C CA . ALA A 1 15 ? -2.104 -1.888 -10.448 1.00 98.42 15 A 1 ATOM 120 C C . ALA A 1 15 ? -2.044 -3.298 -11.023 1.00 98.50 15 A 1 ATOM 121 O O . ALA A 1 15 ? -1.649 -3.488 -12.176 1.00 97.97 15 A 1 ATOM 122 C CB . ALA A 1 15 ? -0.725 -1.468 -9.948 1.00 97.84 15 A 1 ATOM 123 N N . ALA A 1 16 ? -2.420 -4.292 -10.234 1.00 98.03 16 A 1 ATOM 124 C CA . ALA A 1 16 ? -2.365 -5.682 -10.653 1.00 97.54 16 A 1 ATOM 125 C C . ALA A 1 16 ? -3.402 -5.990 -11.729 1.00 96.90 16 A 1 ATOM 126 O O . ALA A 1 16 ? -4.511 -5.433 -11.675 1.00 94.38 16 A 1 ATOM 127 C CB . ALA A 1 16 ? -2.543 -6.601 -9.455 1.00 96.21 16 A 1 ATOM 128 O OXT . ALA A 1 16 ? -3.123 -6.813 -12.611 1.00 88.30 16 A 1 #