# 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_spkb17712 # _entry.id spkb17712 # 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 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" "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 PHE 3 1 n LEU 4 1 n LEU 5 1 n GLY 6 1 n VAL 7 1 n LEU 8 1 n MET 9 1 n LEU 10 1 n MET 11 1 n ILE 12 1 n SER 13 1 n GLY 14 1 n SER 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 @ 2025-07-04 02:28:44)" _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 90.84 _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 84.07 1 1 A ARG 2 2 85.41 1 2 A PHE 3 2 90.51 1 3 A LEU 4 2 93.83 1 4 A LEU 5 2 93.63 1 5 A GLY 6 2 97.09 1 6 A VAL 7 2 96.08 1 7 A LEU 8 2 94.38 1 8 A MET 9 2 91.28 1 9 A LEU 10 2 93.56 1 10 A MET 11 2 90.97 1 11 A ILE 12 2 92.55 1 12 A SER 13 2 93.10 1 13 A GLY 14 2 95.06 1 14 A SER 15 2 91.43 1 15 A ALA 16 2 93.25 1 16 A LEU 17 2 85.65 1 17 A ALA 18 2 80.23 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 PHE . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n GLY . 6 A 6 A 7 1 n VAL . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n MET . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n MET . 11 A 11 A 12 1 n ILE . 12 A 12 A 13 1 n SER . 13 A 13 A 14 1 n GLY . 14 A 14 A 15 1 n SER . 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 ? -12.650 -6.935 7.415 1.00 91.01 1 A 1 ATOM 2 C CA . MET A 1 1 ? -11.424 -6.261 7.873 1.00 91.84 1 A 1 ATOM 3 C C . MET A 1 1 ? -10.434 -6.102 6.723 1.00 93.07 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.682 -7.024 6.418 1.00 89.96 1 A 1 ATOM 5 C CB . MET A 1 1 ? -10.777 -7.059 9.001 1.00 86.07 1 A 1 ATOM 6 C CG . MET A 1 1 ? -9.632 -6.326 9.658 1.00 79.33 1 A 1 ATOM 7 S SD . MET A 1 1 ? -8.913 -7.228 11.044 1.00 75.34 1 A 1 ATOM 8 C CE . MET A 1 1 ? -10.237 -7.087 12.230 1.00 65.93 1 A 1 ATOM 9 N N . ARG A 1 2 ? -10.444 -4.934 6.093 1.00 92.62 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -9.560 -4.650 4.965 1.00 95.26 2 A 1 ATOM 11 C C . ARG A 1 2 ? -8.509 -3.600 5.315 1.00 96.57 2 A 1 ATOM 12 O O . ARG A 1 2 ? -7.896 -3.003 4.430 1.00 94.90 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -10.388 -4.185 3.763 1.00 92.98 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -11.248 -2.977 4.054 1.00 86.90 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -10.573 -1.690 3.626 1.00 85.70 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -10.359 -1.653 2.172 1.00 79.09 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -9.842 -0.626 1.523 1.00 76.68 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -9.463 0.458 2.182 1.00 69.05 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -9.699 -0.686 0.212 1.00 69.72 2 A 1 ATOM 20 N N . PHE A 1 3 ? -8.317 -3.376 6.609 1.00 93.41 3 A 1 ATOM 21 C CA . PHE A 1 3 ? -7.346 -2.390 7.077 1.00 95.47 3 A 1 ATOM 22 C C . PHE A 1 3 ? -5.929 -2.799 6.693 1.00 97.01 3 A 1 ATOM 23 O O . PHE A 1 3 ? -5.078 -1.954 6.428 1.00 95.68 3 A 1 ATOM 24 C CB . PHE A 1 3 ? -7.440 -2.238 8.593 1.00 94.35 3 A 1 ATOM 25 C CG . PHE A 1 3 ? -8.804 -1.783 9.038 1.00 90.89 3 A 1 ATOM 26 C CD1 . PHE A 1 3 ? -9.772 -2.705 9.390 1.00 87.42 3 A 1 ATOM 27 C CD2 . PHE A 1 3 ? -9.109 -0.436 9.093 1.00 86.92 3 A 1 ATOM 28 C CE1 . PHE A 1 3 ? -11.030 -2.287 9.789 1.00 85.53 3 A 1 ATOM 29 C CE2 . PHE A 1 3 ? -10.364 -0.012 9.492 1.00 84.32 3 A 1 ATOM 30 C CZ . PHE A 1 3 ? -11.326 -0.940 9.842 1.00 84.61 3 A 1 ATOM 31 N N . LEU A 1 4 ? -5.686 -4.106 6.653 1.00 96.16 4 A 1 ATOM 32 C CA . LEU A 1 4 ? -4.371 -4.633 6.291 1.00 96.44 4 A 1 ATOM 33 C C . LEU A 1 4 ? -3.980 -4.185 4.887 1.00 96.84 4 A 1 ATOM 34 O O . LEU A 1 4 ? -2.818 -3.866 4.628 1.00 96.33 4 A 1 ATOM 35 C CB . LEU A 1 4 ? -4.381 -6.161 6.367 1.00 96.08 4 A 1 ATOM 36 C CG . LEU A 1 4 ? -4.638 -6.718 7.764 1.00 92.21 4 A 1 ATOM 37 C CD1 . LEU A 1 4 ? -4.863 -8.220 7.703 1.00 88.77 4 A 1 ATOM 38 C CD2 . LEU A 1 4 ? -3.465 -6.402 8.684 1.00 87.83 4 A 1 ATOM 39 N N . LEU A 1 5 ? -4.945 -4.169 3.978 1.00 96.87 5 A 1 ATOM 40 C CA . LEU A 1 5 ? -4.708 -3.754 2.599 1.00 96.62 5 A 1 ATOM 41 C C . LEU A 1 5 ? -4.251 -2.299 2.555 1.00 96.69 5 A 1 ATOM 42 O O . LEU A 1 5 ? -3.350 -1.933 1.804 1.00 95.73 5 A 1 ATOM 43 C CB . LEU A 1 5 ? -5.985 -3.935 1.771 1.00 96.03 5 A 1 ATOM 44 C CG . LEU A 1 5 ? -5.757 -4.117 0.274 1.00 91.09 5 A 1 ATOM 45 C CD1 . LEU A 1 5 ? -5.131 -2.878 -0.352 1.00 88.58 5 A 1 ATOM 46 C CD2 . LEU A 1 5 ? -4.878 -5.338 0.042 1.00 87.44 5 A 1 ATOM 47 N N . GLY A 1 6 ? -4.880 -1.470 3.371 1.00 97.21 6 A 1 ATOM 48 C CA . GLY A 1 6 ? -4.523 -0.055 3.431 1.00 97.00 6 A 1 ATOM 49 C C . GLY A 1 6 ? -3.093 0.156 3.896 1.00 97.39 6 A 1 ATOM 50 O O . GLY A 1 6 ? -2.366 0.985 3.353 1.00 96.76 6 A 1 ATOM 51 N N . VAL A 1 7 ? -2.693 -0.601 4.911 1.00 97.35 7 A 1 ATOM 52 C CA . VAL A 1 7 ? -1.334 -0.505 5.448 1.00 97.18 7 A 1 ATOM 53 C C . VAL A 1 7 ? -0.311 -0.916 4.396 1.00 97.20 7 A 1 ATOM 54 O O . VAL A 1 7 ? 0.715 -0.255 4.220 1.00 96.52 7 A 1 ATOM 55 C CB . VAL A 1 7 ? -1.171 -1.395 6.691 1.00 96.54 7 A 1 ATOM 56 C CG1 . VAL A 1 7 ? 0.252 -1.313 7.228 1.00 94.03 7 A 1 ATOM 57 C CG2 . VAL A 1 7 ? -2.163 -0.986 7.764 1.00 93.74 7 A 1 ATOM 58 N N . LEU A 1 8 ? -0.600 -2.015 3.704 1.00 96.79 8 A 1 ATOM 59 C CA . LEU A 1 8 ? 0.302 -2.514 2.666 1.00 96.63 8 A 1 ATOM 60 C C . LEU A 1 8 ? 0.435 -1.504 1.535 1.00 96.74 8 A 1 ATOM 61 O O . LEU A 1 8 ? 1.533 -1.241 1.047 1.00 96.56 8 A 1 ATOM 62 C CB . LEU A 1 8 ? -0.216 -3.843 2.114 1.00 96.56 8 A 1 ATOM 63 C CG . LEU A 1 8 ? 0.735 -4.525 1.136 1.00 92.92 8 A 1 ATOM 64 C CD1 . LEU A 1 8 ? 2.003 -4.977 1.848 1.00 89.44 8 A 1 ATOM 65 C CD2 . LEU A 1 8 ? 0.053 -5.711 0.479 1.00 89.42 8 A 1 ATOM 66 N N . MET A 1 9 ? -0.676 -0.944 1.117 1.00 96.75 9 A 1 ATOM 67 C CA . MET A 1 9 ? -0.684 0.037 0.035 1.00 96.28 9 A 1 ATOM 68 C C . MET A 1 9 ? 0.104 1.285 0.423 1.00 96.56 9 A 1 ATOM 69 O O . MET A 1 9 ? 0.841 1.843 -0.387 1.00 95.75 9 A 1 ATOM 70 C CB . MET A 1 9 ? -2.119 0.419 -0.307 1.00 95.63 9 A 1 ATOM 71 C CG . MET A 1 9 ? -2.219 1.190 -1.609 1.00 91.73 9 A 1 ATOM 72 S SD . MET A 1 9 ? -3.909 1.601 -2.044 1.00 82.89 9 A 1 ATOM 73 C CE . MET A 1 9 ? -3.646 2.431 -3.604 1.00 74.68 9 A 1 ATOM 74 N N . LEU A 1 10 ? -0.061 1.712 1.665 1.00 96.54 10 A 1 ATOM 75 C CA . LEU A 1 10 ? 0.654 2.882 2.168 1.00 96.49 10 A 1 ATOM 76 C C . LEU A 1 10 ? 2.156 2.635 2.174 1.00 96.87 10 A 1 ATOM 77 O O . LEU A 1 10 ? 2.941 3.518 1.831 1.00 96.20 10 A 1 ATOM 78 C CB . LEU A 1 10 ? 0.184 3.213 3.582 1.00 96.04 10 A 1 ATOM 79 C CG . LEU A 1 10 ? 0.804 4.475 4.163 1.00 90.84 10 A 1 ATOM 80 C CD1 . LEU A 1 10 ? 0.340 5.703 3.393 1.00 87.71 10 A 1 ATOM 81 C CD2 . LEU A 1 10 ? 0.446 4.609 5.633 1.00 87.75 10 A 1 ATOM 82 N N . MET A 1 11 ? 2.543 1.429 2.571 1.00 95.99 11 A 1 ATOM 83 C CA . MET A 1 11 ? 3.953 1.051 2.613 1.00 95.91 11 A 1 ATOM 84 C C . MET A 1 11 ? 4.575 1.094 1.223 1.00 96.22 11 A 1 ATOM 85 O O . MET A 1 11 ? 5.665 1.627 1.037 1.00 94.82 11 A 1 ATOM 86 C CB . MET A 1 11 ? 4.100 -0.353 3.194 1.00 95.15 11 A 1 ATOM 87 C CG . MET A 1 11 ? 4.362 -0.328 4.690 1.00 91.02 11 A 1 ATOM 88 S SD . MET A 1 11 ? 6.027 0.215 5.050 1.00 83.94 11 A 1 ATOM 89 C CE . MET A 1 11 ? 6.185 -0.326 6.756 1.00 74.67 11 A 1 ATOM 90 N N . ILE A 1 12 ? 3.881 0.532 0.254 1.00 95.55 12 A 1 ATOM 91 C CA . ILE A 1 12 ? 4.371 0.497 -1.118 1.00 94.87 12 A 1 ATOM 92 C C . ILE A 1 12 ? 4.470 1.900 -1.699 1.00 95.04 12 A 1 ATOM 93 O O . ILE A 1 12 ? 5.481 2.264 -2.303 1.00 94.00 12 A 1 ATOM 94 C CB . ILE A 1 12 ? 3.452 -0.359 -1.997 1.00 94.13 12 A 1 ATOM 95 C CG1 . ILE A 1 12 ? 3.430 -1.798 -1.495 1.00 91.25 12 A 1 ATOM 96 C CG2 . ILE A 1 12 ? 3.925 -0.313 -3.447 1.00 90.01 12 A 1 ATOM 97 C CD1 . ILE A 1 12 ? 2.325 -2.620 -2.116 1.00 85.51 12 A 1 ATOM 98 N N . SER A 1 13 ? 3.426 2.680 -1.518 1.00 96.56 13 A 1 ATOM 99 C CA . SER A 1 13 ? 3.386 4.041 -2.038 1.00 96.45 13 A 1 ATOM 100 C C . SER A 1 13 ? 4.422 4.927 -1.361 1.00 96.39 13 A 1 ATOM 101 O O . SER A 1 13 ? 5.035 5.779 -1.999 1.00 93.51 13 A 1 ATOM 102 C CB . SER A 1 13 ? 1.999 4.642 -1.842 1.00 94.66 13 A 1 ATOM 103 O OG . SER A 1 13 ? 1.926 5.916 -2.426 1.00 81.06 13 A 1 ATOM 104 N N . GLY A 1 14 ? 4.618 4.729 -0.064 1.00 95.20 14 A 1 ATOM 105 C CA . GLY A 1 14 ? 5.578 5.521 0.689 1.00 94.97 14 A 1 ATOM 106 C C . GLY A 1 14 ? 7.014 5.111 0.444 1.00 95.79 14 A 1 ATOM 107 O O . GLY A 1 14 ? 7.891 5.958 0.286 1.00 94.27 14 A 1 ATOM 108 N N . SER A 1 15 ? 7.266 3.811 0.405 1.00 94.67 15 A 1 ATOM 109 C CA . SER A 1 15 ? 8.612 3.287 0.195 1.00 94.88 15 A 1 ATOM 110 C C . SER A 1 15 ? 9.039 3.401 -1.260 1.00 95.20 15 A 1 ATOM 111 O O . SER A 1 15 ? 9.926 4.178 -1.597 1.00 91.84 15 A 1 ATOM 112 C CB . SER A 1 15 ? 8.694 1.830 0.644 1.00 92.38 15 A 1 ATOM 113 O OG . SER A 1 15 ? 8.502 1.730 2.039 1.00 79.62 15 A 1 ATOM 114 N N . ALA A 1 16 ? 8.405 2.618 -2.125 1.00 93.94 16 A 1 ATOM 115 C CA . ALA A 1 16 ? 8.729 2.607 -3.553 1.00 93.75 16 A 1 ATOM 116 C C . ALA A 1 16 ? 8.087 3.781 -4.289 1.00 94.42 16 A 1 ATOM 117 O O . ALA A 1 16 ? 7.424 3.605 -5.310 1.00 92.15 16 A 1 ATOM 118 C CB . ALA A 1 16 ? 8.283 1.291 -4.173 1.00 91.97 16 A 1 ATOM 119 N N . LEU A 1 17 ? 8.297 4.978 -3.771 1.00 91.85 17 A 1 ATOM 120 C CA . LEU A 1 17 ? 7.732 6.182 -4.376 1.00 90.81 17 A 1 ATOM 121 C C . LEU A 1 17 ? 8.367 6.468 -5.729 1.00 91.55 17 A 1 ATOM 122 O O . LEU A 1 17 ? 7.680 6.797 -6.697 1.00 87.28 17 A 1 ATOM 123 C CB . LEU A 1 17 ? 7.940 7.378 -3.456 1.00 88.18 17 A 1 ATOM 124 C CG . LEU A 1 17 ? 7.356 8.677 -3.985 1.00 83.14 17 A 1 ATOM 125 C CD1 . LEU A 1 17 ? 5.845 8.573 -4.101 1.00 78.07 17 A 1 ATOM 126 C CD2 . LEU A 1 17 ? 7.742 9.831 -3.071 1.00 74.29 17 A 1 ATOM 127 N N . ALA A 1 18 ? 9.694 6.355 -5.799 1.00 88.12 18 A 1 ATOM 128 C CA . ALA A 1 18 ? 10.419 6.603 -7.034 1.00 85.87 18 A 1 ATOM 129 C C . ALA A 1 18 ? 10.442 5.366 -7.927 1.00 82.29 18 A 1 ATOM 130 O O . ALA A 1 18 ? 10.310 4.251 -7.407 1.00 75.71 18 A 1 ATOM 131 C CB . ALA A 1 18 ? 11.841 7.062 -6.723 1.00 78.84 18 A 1 ATOM 132 O OXT . ALA A 1 18 ? 10.609 5.506 -9.150 1.00 70.54 18 A 1 #