# 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_spkb17325 # _entry.id spkb17325 # 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" "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" "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" "C11 H12 N2 O2" 204.225 TRP y TRYPTOPHAN c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N ? "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 ARG 2 1 n THR 3 1 n TYR 4 1 n TRP 5 1 n LEU 6 1 n PHE 7 1 n LEU 8 1 n LEU 9 1 n LEU 10 1 n GLY 11 1 n GLY 12 1 n VAL 13 1 n VAL 14 1 n SER 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 @ 2025-07-08 11:59:08)" _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 89.06 _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 81.46 1 1 A ARG 2 2 81.17 1 2 A THR 3 2 89.96 1 3 A TYR 4 2 88.78 1 4 A TRP 5 2 87.82 1 5 A LEU 6 2 91.60 1 6 A PHE 7 2 90.53 1 7 A LEU 8 2 92.08 1 8 A LEU 9 2 91.46 1 9 A LEU 10 2 91.37 1 10 A GLY 11 2 94.40 1 11 A GLY 12 2 94.61 1 12 A VAL 13 2 91.90 1 13 A VAL 14 2 90.64 1 14 A SER 15 2 89.69 1 15 A ALA 16 2 86.72 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 ARG . 2 A 2 A 3 1 n THR . 3 A 3 A 4 1 n TYR . 4 A 4 A 5 1 n TRP . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n GLY . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n SER . 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 ? 1.170 -10.950 -3.385 1.00 87.62 1 A 1 ATOM 2 C CA . MET A 1 1 ? 1.584 -9.719 -2.687 1.00 88.38 1 A 1 ATOM 3 C C . MET A 1 1 ? 0.760 -9.512 -1.428 1.00 90.29 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.260 -10.168 -1.225 1.00 87.20 1 A 1 ATOM 5 C CB . MET A 1 1 ? 1.417 -8.508 -3.603 1.00 82.44 1 A 1 ATOM 6 C CG . MET A 1 1 ? 2.386 -8.521 -4.760 1.00 77.42 1 A 1 ATOM 7 S SD . MET A 1 1 ? 2.117 -7.156 -5.906 1.00 73.35 1 A 1 ATOM 8 C CE . MET A 1 1 ? 2.995 -5.862 -5.044 1.00 64.97 1 A 1 ATOM 9 N N . ARG A 1 2 ? 1.197 -8.598 -0.588 1.00 90.75 2 A 1 ATOM 10 C CA . ARG A 1 2 ? 0.502 -8.308 0.657 1.00 92.69 2 A 1 ATOM 11 C C . ARG A 1 2 ? -0.699 -7.407 0.386 1.00 94.36 2 A 1 ATOM 12 O O . ARG A 1 2 ? -0.537 -6.274 -0.072 1.00 92.80 2 A 1 ATOM 13 C CB . ARG A 1 2 ? 1.457 -7.635 1.630 1.00 89.48 2 A 1 ATOM 14 C CG . ARG A 1 2 ? 1.068 -7.855 3.079 1.00 81.51 2 A 1 ATOM 15 C CD . ARG A 1 2 ? 1.484 -9.243 3.547 1.00 79.63 2 A 1 ATOM 16 N NE . ARG A 1 2 ? 1.323 -9.392 4.994 1.00 73.06 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? 1.435 -10.538 5.640 1.00 70.09 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? 1.707 -11.648 4.982 1.00 64.43 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? 1.267 -10.580 6.952 1.00 64.02 2 A 1 ATOM 20 N N . THR A 1 3 ? -1.884 -7.919 0.691 1.00 92.91 3 A 1 ATOM 21 C CA . THR A 1 3 ? -3.108 -7.144 0.484 1.00 93.76 3 A 1 ATOM 22 C C . THR A 1 3 ? -3.088 -5.871 1.324 1.00 94.47 3 A 1 ATOM 23 O O . THR A 1 3 ? -3.535 -4.812 0.876 1.00 92.28 3 A 1 ATOM 24 C CB . THR A 1 3 ? -4.344 -7.972 0.853 1.00 91.85 3 A 1 ATOM 25 O OG1 . THR A 1 3 ? -4.183 -8.527 2.149 1.00 83.45 3 A 1 ATOM 26 C CG2 . THR A 1 3 ? -4.555 -9.090 -0.148 1.00 81.01 3 A 1 ATOM 27 N N . TYR A 1 4 ? -2.564 -6.004 2.535 1.00 93.94 4 A 1 ATOM 28 C CA . TYR A 1 4 ? -2.455 -4.857 3.435 1.00 93.63 4 A 1 ATOM 29 C C . TYR A 1 4 ? -1.510 -3.809 2.853 1.00 94.51 4 A 1 ATOM 30 O O . TYR A 1 4 ? -1.713 -2.607 3.015 1.00 92.99 4 A 1 ATOM 31 C CB . TYR A 1 4 ? -1.940 -5.315 4.800 1.00 92.69 4 A 1 ATOM 32 C CG . TYR A 1 4 ? -2.896 -6.251 5.497 1.00 89.01 4 A 1 ATOM 33 C CD1 . TYR A 1 4 ? -2.736 -7.626 5.417 1.00 86.00 4 A 1 ATOM 34 C CD2 . TYR A 1 4 ? -3.961 -5.751 6.233 1.00 85.87 4 A 1 ATOM 35 C CE1 . TYR A 1 4 ? -3.619 -8.484 6.054 1.00 84.43 4 A 1 ATOM 36 C CE2 . TYR A 1 4 ? -4.851 -6.605 6.874 1.00 84.69 4 A 1 ATOM 37 C CZ . TYR A 1 4 ? -4.671 -7.971 6.781 1.00 84.36 4 A 1 ATOM 38 O OH . TYR A 1 4 ? -5.545 -8.817 7.413 1.00 83.19 4 A 1 ATOM 39 N N . TRP A 1 5 ? -0.476 -4.281 2.161 1.00 93.47 5 A 1 ATOM 40 C CA . TRP A 1 5 ? 0.499 -3.394 1.533 1.00 93.31 5 A 1 ATOM 41 C C . TRP A 1 5 ? -0.179 -2.570 0.447 1.00 94.09 5 A 1 ATOM 42 O O . TRP A 1 5 ? 0.038 -1.365 0.337 1.00 92.92 5 A 1 ATOM 43 C CB . TRP A 1 5 ? 1.645 -4.215 0.930 1.00 93.02 5 A 1 ATOM 44 C CG . TRP A 1 5 ? 2.982 -3.841 1.492 1.00 90.15 5 A 1 ATOM 45 C CD1 . TRP A 1 5 ? 3.952 -4.696 1.919 1.00 85.29 5 A 1 ATOM 46 C CD2 . TRP A 1 5 ? 3.520 -2.521 1.680 1.00 88.66 5 A 1 ATOM 47 N NE1 . TRP A 1 5 ? 5.039 -3.994 2.359 1.00 84.12 5 A 1 ATOM 48 C CE2 . TRP A 1 5 ? 4.809 -2.649 2.228 1.00 88.26 5 A 1 ATOM 49 C CE3 . TRP A 1 5 ? 3.035 -1.233 1.441 1.00 83.43 5 A 1 ATOM 50 C CZ2 . TRP A 1 5 ? 5.603 -1.541 2.532 1.00 85.28 5 A 1 ATOM 51 C CZ3 . TRP A 1 5 ? 3.831 -0.127 1.747 1.00 78.18 5 A 1 ATOM 52 C CH2 . TRP A 1 5 ? 5.096 -0.290 2.281 1.00 79.23 5 A 1 ATOM 53 N N . LEU A 1 6 ? -1.014 -3.241 -0.339 1.00 94.99 6 A 1 ATOM 54 C CA . LEU A 1 6 ? -1.746 -2.564 -1.407 1.00 94.64 6 A 1 ATOM 55 C C . LEU A 1 6 ? -2.671 -1.500 -0.827 1.00 95.43 6 A 1 ATOM 56 O O . LEU A 1 6 ? -2.781 -0.398 -1.364 1.00 94.94 6 A 1 ATOM 57 C CB . LEU A 1 6 ? -2.557 -3.587 -2.204 1.00 94.51 6 A 1 ATOM 58 C CG . LEU A 1 6 ? -1.704 -4.541 -3.033 1.00 89.12 6 A 1 ATOM 59 C CD1 . LEU A 1 6 ? -2.536 -5.718 -3.520 1.00 84.94 6 A 1 ATOM 60 C CD2 . LEU A 1 6 ? -1.092 -3.809 -4.223 1.00 84.27 6 A 1 ATOM 61 N N . PHE A 1 7 ? -3.336 -1.854 0.263 1.00 94.79 7 A 1 ATOM 62 C CA . PHE A 1 7 ? -4.241 -0.919 0.921 1.00 94.35 7 A 1 ATOM 63 C C . PHE A 1 7 ? -3.477 0.277 1.470 1.00 95.23 7 A 1 ATOM 64 O O . PHE A 1 7 ? -3.920 1.419 1.340 1.00 94.36 7 A 1 ATOM 65 C CB . PHE A 1 7 ? -4.980 -1.629 2.054 1.00 93.80 7 A 1 ATOM 66 C CG . PHE A 1 7 ? -6.032 -0.766 2.687 1.00 90.55 7 A 1 ATOM 67 C CD1 . PHE A 1 7 ? -5.781 -0.109 3.880 1.00 87.71 7 A 1 ATOM 68 C CD2 . PHE A 1 7 ? -7.264 -0.596 2.073 1.00 87.16 7 A 1 ATOM 69 C CE1 . PHE A 1 7 ? -6.751 0.700 4.457 1.00 86.35 7 A 1 ATOM 70 C CE2 . PHE A 1 7 ? -8.230 0.217 2.645 1.00 85.69 7 A 1 ATOM 71 C CZ . PHE A 1 7 ? -7.973 0.861 3.839 1.00 85.88 7 A 1 ATOM 72 N N . LEU A 1 8 ? -2.327 -0.014 2.083 1.00 94.35 8 A 1 ATOM 73 C CA . LEU A 1 8 ? -1.488 1.037 2.644 1.00 94.06 8 A 1 ATOM 74 C C . LEU A 1 8 ? -0.977 1.956 1.541 1.00 95.01 8 A 1 ATOM 75 O O . LEU A 1 8 ? -0.975 3.178 1.688 1.00 94.47 8 A 1 ATOM 76 C CB . LEU A 1 8 ? -0.310 0.418 3.395 1.00 93.96 8 A 1 ATOM 77 C CG . LEU A 1 8 ? 0.449 1.407 4.271 1.00 90.39 8 A 1 ATOM 78 C CD1 . LEU A 1 8 ? -0.361 1.743 5.522 1.00 87.40 8 A 1 ATOM 79 C CD2 . LEU A 1 8 ? 1.804 0.845 4.663 1.00 86.98 8 A 1 ATOM 80 N N . LEU A 1 9 ? -0.555 1.343 0.448 1.00 93.90 9 A 1 ATOM 81 C CA . LEU A 1 9 ? -0.033 2.094 -0.691 1.00 93.30 9 A 1 ATOM 82 C C . LEU A 1 9 ? -1.123 2.984 -1.272 1.00 94.41 9 A 1 ATOM 83 O O . LEU A 1 9 ? -0.883 4.146 -1.607 1.00 94.03 9 A 1 ATOM 84 C CB . LEU A 1 9 ? 0.496 1.121 -1.749 1.00 93.49 9 A 1 ATOM 85 C CG . LEU A 1 9 ? 1.784 1.582 -2.429 1.00 90.00 9 A 1 ATOM 86 C CD1 . LEU A 1 9 ? 2.398 0.444 -3.233 1.00 86.39 9 A 1 ATOM 87 C CD2 . LEU A 1 9 ? 1.535 2.780 -3.328 1.00 86.18 9 A 1 ATOM 88 N N . LEU A 1 10 ? -2.320 2.432 -1.374 1.00 94.32 10 A 1 ATOM 89 C CA . LEU A 1 10 ? -3.459 3.182 -1.896 1.00 94.06 10 A 1 ATOM 90 C C . LEU A 1 10 ? -3.729 4.408 -1.034 1.00 95.05 10 A 1 ATOM 91 O O . LEU A 1 10 ? -3.978 5.500 -1.551 1.00 94.05 10 A 1 ATOM 92 C CB . LEU A 1 10 ? -4.698 2.283 -1.926 1.00 93.44 10 A 1 ATOM 93 C CG . LEU A 1 10 ? -5.853 2.850 -2.741 1.00 89.45 10 A 1 ATOM 94 C CD1 . LEU A 1 10 ? -5.543 2.770 -4.231 1.00 85.42 10 A 1 ATOM 95 C CD2 . LEU A 1 10 ? -7.136 2.099 -2.436 1.00 85.14 10 A 1 ATOM 96 N N . GLY A 1 11 ? -3.674 4.207 0.277 1.00 94.60 11 A 1 ATOM 97 C CA . GLY A 1 11 ? -3.883 5.311 1.205 1.00 94.27 11 A 1 ATOM 98 C C . GLY A 1 11 ? -2.831 6.386 1.035 1.00 95.19 11 A 1 ATOM 99 O O . GLY A 1 11 ? -3.128 7.579 1.097 1.00 93.55 11 A 1 ATOM 100 N N . GLY A 1 12 ? -1.591 5.945 0.815 1.00 94.59 12 A 1 ATOM 101 C CA . GLY A 1 12 ? -0.496 6.882 0.600 1.00 94.50 12 A 1 ATOM 102 C C . GLY A 1 12 ? -0.700 7.702 -0.658 1.00 95.51 12 A 1 ATOM 103 O O . GLY A 1 12 ? -0.448 8.904 -0.675 1.00 93.84 12 A 1 ATOM 104 N N . VAL A 1 13 ? -1.173 7.043 -1.711 1.00 94.49 13 A 1 ATOM 105 C CA . VAL A 1 13 ? -1.434 7.720 -2.981 1.00 94.41 13 A 1 ATOM 106 C C . VAL A 1 13 ? -2.520 8.777 -2.812 1.00 94.80 13 A 1 ATOM 107 O O . VAL A 1 13 ? -2.430 9.868 -3.378 1.00 92.38 13 A 1 ATOM 108 C CB . VAL A 1 13 ? -1.856 6.711 -4.060 1.00 92.85 13 A 1 ATOM 109 C CG1 . VAL A 1 13 ? -2.245 7.435 -5.343 1.00 86.80 13 A 1 ATOM 110 C CG2 . VAL A 1 13 ? -0.731 5.733 -4.330 1.00 87.56 13 A 1 ATOM 111 N N . VAL A 1 14 ? -3.542 8.442 -2.040 1.00 94.14 14 A 1 ATOM 112 C CA . VAL A 1 14 ? -4.636 9.378 -1.788 1.00 93.22 14 A 1 ATOM 113 C C . VAL A 1 14 ? -4.126 10.620 -1.070 1.00 93.67 14 A 1 ATOM 114 O O . VAL A 1 14 ? -4.533 11.743 -1.383 1.00 91.08 14 A 1 ATOM 115 C CB . VAL A 1 14 ? -5.742 8.707 -0.953 1.00 90.97 14 A 1 ATOM 116 C CG1 . VAL A 1 14 ? -6.815 9.722 -0.574 1.00 85.11 14 A 1 ATOM 117 C CG2 . VAL A 1 14 ? -6.360 7.558 -1.724 1.00 86.29 14 A 1 ATOM 118 N N . SER A 1 15 ? -3.241 10.408 -0.105 1.00 93.21 15 A 1 ATOM 119 C CA . SER A 1 15 ? -2.659 11.517 0.647 1.00 93.09 15 A 1 ATOM 120 C C . SER A 1 15 ? -1.748 12.362 -0.231 1.00 93.51 15 A 1 ATOM 121 O O . SER A 1 15 ? -1.711 13.588 -0.110 1.00 89.60 15 A 1 ATOM 122 C CB . SER A 1 15 ? -1.873 10.984 1.842 1.00 89.88 15 A 1 ATOM 123 O OG . SER A 1 15 ? -2.739 10.340 2.754 1.00 78.86 15 A 1 ATOM 124 N N . ALA A 1 16 ? -1.005 11.671 -1.093 1.00 92.10 16 A 1 ATOM 125 C CA . ALA A 1 16 ? -0.078 12.344 -1.988 1.00 90.41 16 A 1 ATOM 126 C C . ALA A 1 16 ? -0.801 12.946 -3.193 1.00 89.61 16 A 1 ATOM 127 O O . ALA A 1 16 ? -1.923 12.522 -3.514 1.00 83.82 16 A 1 ATOM 128 C CB . ALA A 1 16 ? 1.010 11.375 -2.444 1.00 86.09 16 A 1 ATOM 129 O OXT . ALA A 1 16 ? -0.245 13.842 -3.834 1.00 78.30 16 A 1 #