# 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_spkb10543 # _entry.id spkb10543 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=O)N ? "L-PEPTIDE LINKING" "C4 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "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 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" "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 ALA 2 1 n ASN 3 1 n LEU 4 1 n GLY 5 1 n CYS 6 1 n TRP 7 1 n MET 8 1 n LEU 9 1 n PHE 10 1 n LEU 11 1 n PHE 12 1 n VAL 13 1 n ALA 14 1 n THR 15 1 n TRP 16 1 n SER 17 1 n ASP 18 1 n LEU 19 1 n GLY 20 1 n LEU 21 1 n CYS 22 # _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 @ 2025-07-05 19:35:41)" _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 88.46 _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 76.31 1 1 A ALA 2 2 84.85 1 2 A ASN 3 2 84.74 1 3 A LEU 4 2 89.58 1 4 A GLY 5 2 93.75 1 5 A CYS 6 2 91.59 1 6 A TRP 7 2 89.91 1 7 A MET 8 2 89.09 1 8 A LEU 9 2 90.81 1 9 A PHE 10 2 90.61 1 10 A LEU 11 2 91.40 1 11 A PHE 12 2 89.87 1 12 A VAL 13 2 93.47 1 13 A ALA 14 2 94.23 1 14 A THR 15 2 92.54 1 15 A TRP 16 2 89.30 1 16 A SER 17 2 90.35 1 17 A ASP 18 2 88.98 1 18 A LEU 19 2 90.37 1 19 A GLY 20 2 88.96 1 20 A LEU 21 2 82.20 1 21 A CYS 22 2 74.52 1 22 # _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 ALA . 2 A 2 A 3 1 n ASN . 3 A 3 A 4 1 n LEU . 4 A 4 A 5 1 n GLY . 5 A 5 A 6 1 n CYS . 6 A 6 A 7 1 n TRP . 7 A 7 A 8 1 n MET . 8 A 8 A 9 1 n LEU . 9 A 9 A 10 1 n PHE . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n PHE . 12 A 12 A 13 1 n VAL . 13 A 13 A 14 1 n ALA . 14 A 14 A 15 1 n THR . 15 A 15 A 16 1 n TRP . 16 A 16 A 17 1 n SER . 17 A 17 A 18 1 n ASP . 18 A 18 A 19 1 n LEU . 19 A 19 A 20 1 n GLY . 20 A 20 A 21 1 n LEU . 21 A 21 A 22 1 n CYS . 22 A 22 # _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 ? -17.372 6.025 -1.574 1.00 80.36 1 A 1 ATOM 2 C CA . MET A 1 1 ? -16.095 5.824 -0.863 1.00 83.68 1 A 1 ATOM 3 C C . MET A 1 1 ? -16.285 4.764 0.216 1.00 85.28 1 A 1 ATOM 4 O O . MET A 1 1 ? -16.872 5.053 1.255 1.00 81.46 1 A 1 ATOM 5 C CB . MET A 1 1 ? -15.628 7.133 -0.216 1.00 77.90 1 A 1 ATOM 6 C CG . MET A 1 1 ? -15.386 8.236 -1.239 1.00 73.06 1 A 1 ATOM 7 S SD . MET A 1 1 ? -14.935 9.793 -0.459 1.00 67.66 1 A 1 ATOM 8 C CE . MET A 1 1 ? -14.926 10.870 -1.887 1.00 61.11 1 A 1 ATOM 9 N N . ALA A 1 2 ? -15.836 3.566 -0.034 1.00 81.74 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -15.992 2.464 0.913 1.00 86.46 2 A 1 ATOM 11 C C . ALA A 1 2 ? -14.646 1.768 1.143 1.00 89.05 2 A 1 ATOM 12 O O . ALA A 1 2 ? -14.035 1.262 0.206 1.00 84.85 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -17.043 1.485 0.389 1.00 82.15 2 A 1 ATOM 14 N N . ASN A 1 3 ? -14.208 1.772 2.402 1.00 87.37 3 A 1 ATOM 15 C CA . ASN A 1 3 ? -12.991 1.063 2.820 1.00 90.41 3 A 1 ATOM 16 C C . ASN A 1 3 ? -11.703 1.540 2.132 1.00 91.80 3 A 1 ATOM 17 O O . ASN A 1 3 ? -10.698 0.830 2.131 1.00 90.42 3 A 1 ATOM 18 C CB . ASN A 1 3 ? -13.181 -0.447 2.636 1.00 86.47 3 A 1 ATOM 19 C CG . ASN A 1 3 ? -14.376 -0.967 3.406 1.00 80.79 3 A 1 ATOM 20 O OD1 . ASN A 1 3 ? -14.644 -0.556 4.523 1.00 76.38 3 A 1 ATOM 21 N ND2 . ASN A 1 3 ? -15.120 -1.876 2.815 1.00 74.26 3 A 1 ATOM 22 N N . LEU A 1 4 ? -11.723 2.735 1.562 1.00 92.19 4 A 1 ATOM 23 C CA . LEU A 1 4 ? -10.549 3.275 0.874 1.00 93.25 4 A 1 ATOM 24 C C . LEU A 1 4 ? -9.400 3.551 1.842 1.00 94.95 4 A 1 ATOM 25 O O . LEU A 1 4 ? -8.236 3.367 1.493 1.00 94.27 4 A 1 ATOM 26 C CB . LEU A 1 4 ? -10.920 4.560 0.124 1.00 92.26 4 A 1 ATOM 27 C CG . LEU A 1 4 ? -11.764 4.337 -1.133 1.00 86.30 4 A 1 ATOM 28 C CD1 . LEU A 1 4 ? -12.243 5.673 -1.685 1.00 82.24 4 A 1 ATOM 29 C CD2 . LEU A 1 4 ? -10.977 3.596 -2.202 1.00 81.20 4 A 1 ATOM 30 N N . GLY A 1 5 ? -9.725 3.981 3.055 1.00 93.16 5 A 1 ATOM 31 C CA . GLY A 1 5 ? -8.708 4.264 4.068 1.00 93.37 5 A 1 ATOM 32 C C . GLY A 1 5 ? -7.882 3.035 4.418 1.00 94.63 5 A 1 ATOM 33 O O . GLY A 1 5 ? -6.651 3.087 4.434 1.00 93.83 5 A 1 ATOM 34 N N . CYS A 1 6 ? -8.564 1.917 4.667 1.00 92.02 6 A 1 ATOM 35 C CA . CYS A 1 6 ? -7.889 0.660 4.992 1.00 93.22 6 A 1 ATOM 36 C C . CYS A 1 6 ? -7.080 0.138 3.809 1.00 94.24 6 A 1 ATOM 37 O O . CYS A 1 6 ? -5.988 -0.391 3.984 1.00 93.10 6 A 1 ATOM 38 C CB . CYS A 1 6 ? -8.921 -0.383 5.425 1.00 90.78 6 A 1 ATOM 39 S SG . CYS A 1 6 ? -9.792 0.100 6.938 1.00 86.19 6 A 1 ATOM 40 N N . TRP A 1 7 ? -7.625 0.309 2.603 1.00 92.02 7 A 1 ATOM 41 C CA . TRP A 1 7 ? -6.945 -0.145 1.393 1.00 93.01 7 A 1 ATOM 42 C C . TRP A 1 7 ? -5.659 0.652 1.152 1.00 94.38 7 A 1 ATOM 43 O O . TRP A 1 7 ? -4.606 0.075 0.880 1.00 94.12 7 A 1 ATOM 44 C CB . TRP A 1 7 ? -7.890 -0.042 0.196 1.00 92.44 7 A 1 ATOM 45 C CG . TRP A 1 7 ? -7.394 -0.766 -1.017 1.00 91.21 7 A 1 ATOM 46 C CD1 . TRP A 1 7 ? -6.694 -1.933 -1.035 1.00 88.32 7 A 1 ATOM 47 C CD2 . TRP A 1 7 ? -7.564 -0.387 -2.401 1.00 90.37 7 A 1 ATOM 48 N NE1 . TRP A 1 7 ? -6.407 -2.300 -2.332 1.00 87.25 7 A 1 ATOM 49 C CE2 . TRP A 1 7 ? -6.934 -1.375 -3.200 1.00 89.19 7 A 1 ATOM 50 C CE3 . TRP A 1 7 ? -8.186 0.689 -3.046 1.00 87.61 7 A 1 ATOM 51 C CZ2 . TRP A 1 7 ? -6.913 -1.305 -4.596 1.00 88.29 7 A 1 ATOM 52 C CZ3 . TRP A 1 7 ? -8.171 0.757 -4.443 1.00 85.36 7 A 1 ATOM 53 C CH2 . TRP A 1 7 ? -7.535 -0.233 -5.203 1.00 85.15 7 A 1 ATOM 54 N N . MET A 1 8 ? -5.745 1.962 1.279 1.00 93.64 8 A 1 ATOM 55 C CA . MET A 1 8 ? -4.576 2.825 1.116 1.00 93.76 8 A 1 ATOM 56 C C . MET A 1 8 ? -3.515 2.527 2.174 1.00 94.88 8 A 1 ATOM 57 O O . MET A 1 8 ? -2.322 2.489 1.869 1.00 94.62 8 A 1 ATOM 58 C CB . MET A 1 8 ? -4.991 4.297 1.183 1.00 93.17 8 A 1 ATOM 59 C CG . MET A 1 8 ? -5.720 4.743 -0.082 1.00 88.55 8 A 1 ATOM 60 S SD . MET A 1 8 ? -4.631 4.766 -1.512 1.00 81.42 8 A 1 ATOM 61 C CE . MET A 1 8 ? -5.815 5.147 -2.803 1.00 72.69 8 A 1 ATOM 62 N N . LEU A 1 9 ? -3.950 2.294 3.399 1.00 93.57 9 A 1 ATOM 63 C CA . LEU A 1 9 ? -3.037 1.932 4.483 1.00 93.76 9 A 1 ATOM 64 C C . LEU A 1 9 ? -2.343 0.605 4.181 1.00 94.78 9 A 1 ATOM 65 O O . LEU A 1 9 ? -1.131 0.475 4.352 1.00 94.76 9 A 1 ATOM 66 C CB . LEU A 1 9 ? -3.809 1.848 5.805 1.00 93.20 9 A 1 ATOM 67 C CG . LEU A 1 9 ? -2.932 1.563 7.030 1.00 86.91 9 A 1 ATOM 68 C CD1 . LEU A 1 9 ? -1.972 2.718 7.305 1.00 84.74 9 A 1 ATOM 69 C CD2 . LEU A 1 9 ? -3.813 1.325 8.249 1.00 84.75 9 A 1 ATOM 70 N N . PHE A 1 10 ? -3.110 -0.369 3.712 1.00 93.35 10 A 1 ATOM 71 C CA . PHE A 1 10 ? -2.574 -1.676 3.347 1.00 93.17 10 A 1 ATOM 72 C C . PHE A 1 10 ? -1.548 -1.559 2.222 1.00 94.18 10 A 1 ATOM 73 O O . PHE A 1 10 ? -0.462 -2.136 2.305 1.00 93.77 10 A 1 ATOM 74 C CB . PHE A 1 10 ? -3.719 -2.608 2.939 1.00 92.72 10 A 1 ATOM 75 C CG . PHE A 1 10 ? -3.240 -3.954 2.468 1.00 90.61 10 A 1 ATOM 76 C CD1 . PHE A 1 10 ? -2.781 -4.899 3.381 1.00 87.99 10 A 1 ATOM 77 C CD2 . PHE A 1 10 ? -3.240 -4.266 1.113 1.00 88.23 10 A 1 ATOM 78 C CE1 . PHE A 1 10 ? -2.328 -6.141 2.950 1.00 87.66 10 A 1 ATOM 79 C CE2 . PHE A 1 10 ? -2.782 -5.506 0.675 1.00 87.39 10 A 1 ATOM 80 C CZ . PHE A 1 10 ? -2.327 -6.444 1.594 1.00 87.61 10 A 1 ATOM 81 N N . LEU A 1 11 ? -1.885 -0.794 1.191 1.00 93.71 11 A 1 ATOM 82 C CA . LEU A 1 11 ? -0.978 -0.580 0.065 1.00 93.69 11 A 1 ATOM 83 C C . LEU A 1 11 ? 0.303 0.122 0.509 1.00 94.61 11 A 1 ATOM 84 O O . LEU A 1 11 ? 1.396 -0.217 0.055 1.00 94.61 11 A 1 ATOM 85 C CB . LEU A 1 11 ? -1.673 0.247 -1.021 1.00 93.50 11 A 1 ATOM 86 C CG . LEU A 1 11 ? -2.772 -0.495 -1.784 1.00 88.39 11 A 1 ATOM 87 C CD1 . LEU A 1 11 ? -3.488 0.476 -2.719 1.00 86.26 11 A 1 ATOM 88 C CD2 . LEU A 1 11 ? -2.198 -1.654 -2.594 1.00 86.43 11 A 1 ATOM 89 N N . PHE A 1 12 ? 0.167 1.081 1.407 1.00 92.43 12 A 1 ATOM 90 C CA . PHE A 1 12 ? 1.310 1.793 1.968 1.00 92.23 12 A 1 ATOM 91 C C . PHE A 1 12 ? 2.244 0.822 2.688 1.00 93.25 12 A 1 ATOM 92 O O . PHE A 1 12 ? 3.437 0.764 2.389 1.00 92.63 12 A 1 ATOM 93 C CB . PHE A 1 12 ? 0.810 2.889 2.912 1.00 92.06 12 A 1 ATOM 94 C CG . PHE A 1 12 ? 1.921 3.671 3.567 1.00 90.60 12 A 1 ATOM 95 C CD1 . PHE A 1 12 ? 2.643 4.615 2.841 1.00 86.98 12 A 1 ATOM 96 C CD2 . PHE A 1 12 ? 2.228 3.462 4.905 1.00 87.63 12 A 1 ATOM 97 C CE1 . PHE A 1 12 ? 3.666 5.344 3.439 1.00 86.92 12 A 1 ATOM 98 C CE2 . PHE A 1 12 ? 3.254 4.186 5.509 1.00 86.61 12 A 1 ATOM 99 C CZ . PHE A 1 12 ? 3.974 5.127 4.779 1.00 87.23 12 A 1 ATOM 100 N N . VAL A 1 13 ? 1.698 0.033 3.605 1.00 94.41 13 A 1 ATOM 101 C CA . VAL A 1 13 ? 2.481 -0.950 4.359 1.00 94.15 13 A 1 ATOM 102 C C . VAL A 1 13 ? 3.098 -1.992 3.426 1.00 94.16 13 A 1 ATOM 103 O O . VAL A 1 13 ? 4.266 -2.356 3.583 1.00 93.54 13 A 1 ATOM 104 C CB . VAL A 1 13 ? 1.615 -1.628 5.438 1.00 93.64 13 A 1 ATOM 105 C CG1 . VAL A 1 13 ? 2.379 -2.744 6.143 1.00 91.93 13 A 1 ATOM 106 C CG2 . VAL A 1 13 ? 1.162 -0.605 6.472 1.00 92.48 13 A 1 ATOM 107 N N . ALA A 1 14 ? 2.324 -2.449 2.449 1.00 95.02 14 A 1 ATOM 108 C CA . ALA A 1 14 ? 2.800 -3.431 1.478 1.00 94.54 14 A 1 ATOM 109 C C . ALA A 1 14 ? 3.975 -2.887 0.665 1.00 94.69 14 A 1 ATOM 110 O O . ALA A 1 14 ? 4.930 -3.609 0.387 1.00 93.17 14 A 1 ATOM 111 C CB . ALA A 1 14 ? 1.653 -3.843 0.558 1.00 93.74 14 A 1 ATOM 112 N N . THR A 1 15 ? 3.917 -1.607 0.310 1.00 94.65 15 A 1 ATOM 113 C CA . THR A 1 15 ? 4.992 -0.955 -0.441 1.00 94.40 15 A 1 ATOM 114 C C . THR A 1 15 ? 6.283 -0.916 0.375 1.00 94.67 15 A 1 ATOM 115 O O . THR A 1 15 ? 7.355 -1.251 -0.127 1.00 93.63 15 A 1 ATOM 116 C CB . THR A 1 15 ? 4.591 0.469 -0.849 1.00 93.43 15 A 1 ATOM 117 O OG1 . THR A 1 15 ? 3.401 0.431 -1.626 1.00 89.18 15 A 1 ATOM 118 C CG2 . THR A 1 15 ? 5.678 1.128 -1.686 1.00 87.83 15 A 1 ATOM 119 N N . TRP A 1 16 ? 6.190 -0.526 1.644 1.00 93.45 16 A 1 ATOM 120 C CA . TRP A 1 16 ? 7.357 -0.512 2.530 1.00 92.98 16 A 1 ATOM 121 C C . TRP A 1 16 ? 7.916 -1.920 2.737 1.00 93.91 16 A 1 ATOM 122 O O . TRP A 1 16 ? 9.133 -2.110 2.744 1.00 93.02 16 A 1 ATOM 123 C CB . TRP A 1 16 ? 6.995 0.121 3.872 1.00 92.19 16 A 1 ATOM 124 C CG . TRP A 1 16 ? 6.752 1.596 3.804 1.00 91.03 16 A 1 ATOM 125 C CD1 . TRP A 1 16 ? 5.548 2.210 3.814 1.00 88.24 16 A 1 ATOM 126 C CD2 . TRP A 1 16 ? 7.740 2.646 3.715 1.00 90.55 16 A 1 ATOM 127 N NE1 . TRP A 1 16 ? 5.722 3.570 3.728 1.00 86.22 16 A 1 ATOM 128 C CE2 . TRP A 1 16 ? 7.051 3.877 3.668 1.00 89.32 16 A 1 ATOM 129 C CE3 . TRP A 1 16 ? 9.137 2.667 3.671 1.00 86.47 16 A 1 ATOM 130 C CZ2 . TRP A 1 16 ? 7.717 5.099 3.577 1.00 87.39 16 A 1 ATOM 131 C CZ3 . TRP A 1 16 ? 9.806 3.883 3.584 1.00 82.76 16 A 1 ATOM 132 C CH2 . TRP A 1 16 ? 9.094 5.093 3.536 1.00 82.65 16 A 1 ATOM 133 N N . SER A 1 17 ? 7.026 -2.893 2.883 1.00 92.72 17 A 1 ATOM 134 C CA . SER A 1 17 ? 7.426 -4.288 3.057 1.00 92.03 17 A 1 ATOM 135 C C . SER A 1 17 ? 8.119 -4.827 1.809 1.00 92.39 17 A 1 ATOM 136 O O . SER A 1 17 ? 9.084 -5.583 1.915 1.00 90.92 17 A 1 ATOM 137 C CB . SER A 1 17 ? 6.211 -5.150 3.392 1.00 90.87 17 A 1 ATOM 138 O OG . SER A 1 17 ? 5.605 -4.708 4.595 1.00 83.19 17 A 1 ATOM 139 N N . ASP A 1 18 ? 7.644 -4.417 0.641 1.00 92.21 18 A 1 ATOM 140 C CA . ASP A 1 18 ? 8.236 -4.825 -0.634 1.00 93.04 18 A 1 ATOM 141 C C . ASP A 1 18 ? 9.662 -4.299 -0.768 1.00 94.11 18 A 1 ATOM 142 O O . ASP A 1 18 ? 10.539 -4.965 -1.329 1.00 91.93 18 A 1 ATOM 143 C CB . ASP A 1 18 ? 7.370 -4.312 -1.792 1.00 91.56 18 A 1 ATOM 144 C CG . ASP A 1 18 ? 7.760 -4.925 -3.122 1.00 85.84 18 A 1 ATOM 145 O OD1 . ASP A 1 18 ? 8.260 -6.064 -3.140 1.00 81.90 18 A 1 ATOM 146 O OD2 . ASP A 1 18 ? 7.536 -4.268 -4.159 1.00 81.22 18 A 1 ATOM 147 N N . LEU A 1 19 ? 9.909 -3.118 -0.214 1.00 93.36 19 A 1 ATOM 148 C CA . LEU A 1 19 ? 11.239 -2.512 -0.207 1.00 93.15 19 A 1 ATOM 149 C C . LEU A 1 19 ? 12.135 -3.087 0.894 1.00 93.94 19 A 1 ATOM 150 O O . LEU A 1 19 ? 13.317 -2.745 0.974 1.00 92.30 19 A 1 ATOM 151 C CB . LEU A 1 19 ? 11.110 -0.990 -0.050 1.00 92.68 19 A 1 ATOM 152 C CG . LEU A 1 19 ? 10.436 -0.283 -1.229 1.00 89.91 19 A 1 ATOM 153 C CD1 . LEU A 1 19 ? 10.142 1.165 -0.874 1.00 84.72 19 A 1 ATOM 154 C CD2 . LEU A 1 19 ? 11.318 -0.335 -2.469 1.00 82.90 19 A 1 ATOM 155 N N . GLY A 1 20 ? 11.584 -3.956 1.738 1.00 90.06 20 A 1 ATOM 156 C CA . GLY A 1 20 ? 12.338 -4.571 2.833 1.00 89.13 20 A 1 ATOM 157 C C . GLY A 1 20 ? 12.571 -3.634 4.002 1.00 89.66 20 A 1 ATOM 158 O O . GLY A 1 20 ? 13.529 -3.809 4.757 1.00 87.00 20 A 1 ATOM 159 N N . LEU A 1 21 ? 11.699 -2.634 4.147 1.00 86.65 21 A 1 ATOM 160 C CA . LEU A 1 21 ? 11.825 -1.633 5.207 1.00 86.44 21 A 1 ATOM 161 C C . LEU A 1 21 ? 11.104 -2.043 6.490 1.00 85.89 21 A 1 ATOM 162 O O . LEU A 1 21 ? 11.234 -1.372 7.511 1.00 82.36 21 A 1 ATOM 163 C CB . LEU A 1 21 ? 11.295 -0.284 4.703 1.00 84.82 21 A 1 ATOM 164 C CG . LEU A 1 21 ? 12.169 0.355 3.618 1.00 80.83 21 A 1 ATOM 165 C CD1 . LEU A 1 21 ? 11.418 1.475 2.916 1.00 77.04 21 A 1 ATOM 166 C CD2 . LEU A 1 21 ? 13.450 0.905 4.230 1.00 73.56 21 A 1 ATOM 167 N N . CYS A 1 22 ? 10.348 -3.131 6.426 1.00 83.50 22 A 1 ATOM 168 C CA . CYS A 1 22 ? 9.606 -3.615 7.587 1.00 80.78 22 A 1 ATOM 169 C C . CYS A 1 22 ? 10.253 -4.892 8.148 1.00 75.06 22 A 1 ATOM 170 O O . CYS A 1 22 ? 11.413 -4.900 8.533 1.00 71.17 22 A 1 ATOM 171 C CB . CYS A 1 22 ? 8.124 -3.836 7.216 1.00 74.36 22 A 1 ATOM 172 S SG . CYS A 1 22 ? 7.091 -4.135 8.658 1.00 69.53 22 A 1 ATOM 173 O OXT . CYS A 1 22 ? 9.713 -5.888 8.227 1.00 67.23 22 A 1 #