# 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_spkb43258 # _entry.id spkb43258 # 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" "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" "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 LYS 2 1 n LEU 3 1 n THR 4 1 n CYS 5 1 n VAL 6 1 n MET 7 1 n ILE 8 1 n VAL 9 1 n ALA 10 1 n VAL 11 1 n LEU 12 1 n PHE 13 1 n LEU 14 1 n THR 15 1 n ALA 16 1 n TRP 17 1 n THR 18 1 n PHE 19 1 n VAL 20 1 n THR 21 1 n ALA 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 @ 2025-07-07 17:07:21)" _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 95.45 _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 87.40 1 1 A LYS 2 2 87.59 1 2 A LEU 3 2 92.80 1 3 A THR 4 2 93.84 1 4 A CYS 5 2 96.92 1 5 A VAL 6 2 97.94 1 6 A MET 7 2 94.13 1 7 A ILE 8 2 97.10 1 8 A VAL 9 2 98.09 1 9 A ALA 10 2 98.52 1 10 A VAL 11 2 98.14 1 11 A LEU 12 2 96.64 1 12 A PHE 13 2 96.24 1 13 A LEU 14 2 96.54 1 14 A THR 15 2 97.36 1 15 A ALA 16 2 98.62 1 16 A TRP 17 2 96.41 1 17 A THR 18 2 97.33 1 18 A PHE 19 2 96.18 1 19 A VAL 20 2 97.62 1 20 A THR 21 2 95.40 1 21 A ALA 22 2 92.15 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 LYS . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n CYS . 5 A 5 A 6 1 n VAL . 6 A 6 A 7 1 n MET . 7 A 7 A 8 1 n ILE . 8 A 8 A 9 1 n VAL . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n VAL . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n PHE . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n THR . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n TRP . 17 A 17 A 18 1 n THR . 18 A 18 A 19 1 n PHE . 19 A 19 A 20 1 n VAL . 20 A 20 A 21 1 n THR . 21 A 21 A 22 1 n ALA . 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 ? -16.473 -3.184 6.506 1.00 93.99 1 A 1 ATOM 2 C CA . MET A 1 1 ? -15.119 -3.763 6.629 1.00 94.44 1 A 1 ATOM 3 C C . MET A 1 1 ? -14.063 -2.741 6.212 1.00 95.01 1 A 1 ATOM 4 O O . MET A 1 1 ? -14.037 -2.324 5.058 1.00 92.07 1 A 1 ATOM 5 C CB . MET A 1 1 ? -15.006 -5.010 5.752 1.00 91.19 1 A 1 ATOM 6 C CG . MET A 1 1 ? -14.039 -6.036 6.313 1.00 85.45 1 A 1 ATOM 7 S SD . MET A 1 1 ? -14.197 -7.620 5.486 1.00 79.09 1 A 1 ATOM 8 C CE . MET A 1 1 ? -13.110 -8.619 6.484 1.00 67.99 1 A 1 ATOM 9 N N . LYS A 1 2 ? -13.225 -2.336 7.133 1.00 95.55 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -12.188 -1.333 6.862 1.00 95.66 2 A 1 ATOM 11 C C . LYS A 1 2 ? -10.787 -1.944 6.866 1.00 96.14 2 A 1 ATOM 12 O O . LYS A 1 2 ? -9.796 -1.222 6.779 1.00 95.22 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -12.289 -0.220 7.902 1.00 93.67 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -12.163 -0.734 9.325 1.00 86.43 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -12.562 0.333 10.320 1.00 82.41 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -12.416 -0.176 11.742 1.00 75.08 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -13.532 0.274 12.582 1.00 68.16 2 A 1 ATOM 18 N N . LEU A 1 3 ? -10.707 -3.255 6.985 1.00 96.58 3 A 1 ATOM 19 C CA . LEU A 1 3 ? -9.412 -3.942 7.025 1.00 97.10 3 A 1 ATOM 20 C C . LEU A 1 3 ? -8.716 -3.862 5.671 1.00 97.62 3 A 1 ATOM 21 O O . LEU A 1 3 ? -7.518 -3.575 5.590 1.00 97.08 3 A 1 ATOM 22 C CB . LEU A 1 3 ? -9.624 -5.401 7.447 1.00 96.66 3 A 1 ATOM 23 C CG . LEU A 1 3 ? -8.467 -5.976 8.257 1.00 88.19 3 A 1 ATOM 24 C CD1 . LEU A 1 3 ? -8.998 -6.855 9.382 1.00 84.48 3 A 1 ATOM 25 C CD2 . LEU A 1 3 ? -7.535 -6.778 7.375 1.00 84.67 3 A 1 ATOM 26 N N . THR A 1 4 ? -9.472 -4.092 4.609 1.00 96.70 4 A 1 ATOM 27 C CA . THR A 1 4 ? -8.921 -4.035 3.256 1.00 96.92 4 A 1 ATOM 28 C C . THR A 1 4 ? -8.474 -2.617 2.911 1.00 97.54 4 A 1 ATOM 29 O O . THR A 1 4 ? -7.416 -2.419 2.310 1.00 97.05 4 A 1 ATOM 30 C CB . THR A 1 4 ? -9.964 -4.510 2.239 1.00 96.23 4 A 1 ATOM 31 O OG1 . THR A 1 4 ? -10.560 -5.724 2.689 1.00 87.37 4 A 1 ATOM 32 C CG2 . THR A 1 4 ? -9.313 -4.754 0.884 1.00 85.05 4 A 1 ATOM 33 N N . CYS A 1 5 ? -9.262 -1.636 3.293 1.00 98.10 5 A 1 ATOM 34 C CA . CYS A 1 5 ? -8.931 -0.239 3.024 1.00 98.39 5 A 1 ATOM 35 C C . CYS A 1 5 ? -7.625 0.155 3.712 1.00 98.58 5 A 1 ATOM 36 O O . CYS A 1 5 ? -6.768 0.796 3.116 1.00 98.41 5 A 1 ATOM 37 C CB . CYS A 1 5 ? -10.067 0.663 3.503 1.00 98.00 5 A 1 ATOM 38 S SG . CYS A 1 5 ? -11.538 0.485 2.477 1.00 90.07 5 A 1 ATOM 39 N N . VAL A 1 6 ? -7.493 -0.235 4.966 1.00 98.42 6 A 1 ATOM 40 C CA . VAL A 1 6 ? -6.285 0.079 5.732 1.00 98.54 6 A 1 ATOM 41 C C . VAL A 1 6 ? -5.065 -0.601 5.112 1.00 98.66 6 A 1 ATOM 42 O O . VAL A 1 6 ? -3.989 -0.007 5.021 1.00 98.53 6 A 1 ATOM 43 C CB . VAL A 1 6 ? -6.446 -0.354 7.200 1.00 98.29 6 A 1 ATOM 44 C CG1 . VAL A 1 6 ? -5.152 -0.148 7.975 1.00 96.68 6 A 1 ATOM 45 C CG2 . VAL A 1 6 ? -7.570 0.431 7.860 1.00 96.44 6 A 1 ATOM 46 N N . MET A 1 7 ? -5.240 -1.837 4.690 1.00 98.44 7 A 1 ATOM 47 C CA . MET A 1 7 ? -4.149 -2.593 4.074 1.00 98.50 7 A 1 ATOM 48 C C . MET A 1 7 ? -3.677 -1.926 2.781 1.00 98.66 7 A 1 ATOM 49 O O . MET A 1 7 ? -2.480 -1.752 2.562 1.00 98.54 7 A 1 ATOM 50 C CB . MET A 1 7 ? -4.616 -4.023 3.786 1.00 98.31 7 A 1 ATOM 51 C CG . MET A 1 7 ? -4.649 -4.882 5.051 1.00 94.43 7 A 1 ATOM 52 S SD . MET A 1 7 ? -3.017 -5.369 5.577 1.00 87.26 7 A 1 ATOM 53 C CE . MET A 1 7 ? -3.425 -6.584 6.833 1.00 78.88 7 A 1 ATOM 54 N N . ILE A 1 8 ? -4.621 -1.547 1.942 1.00 98.54 8 A 1 ATOM 55 C CA . ILE A 1 8 ? -4.296 -0.898 0.672 1.00 98.58 8 A 1 ATOM 56 C C . ILE A 1 8 ? -3.590 0.434 0.912 1.00 98.69 8 A 1 ATOM 57 O O . ILE A 1 8 ? -2.577 0.739 0.274 1.00 98.64 8 A 1 ATOM 58 C CB . ILE A 1 8 ? -5.572 -0.690 -0.164 1.00 98.46 8 A 1 ATOM 59 C CG1 . ILE A 1 8 ? -6.181 -2.040 -0.556 1.00 96.85 8 A 1 ATOM 60 C CG2 . ILE A 1 8 ? -5.251 0.118 -1.426 1.00 96.45 8 A 1 ATOM 61 C CD1 . ILE A 1 8 ? -7.610 -1.931 -1.049 1.00 90.56 8 A 1 ATOM 62 N N . VAL A 1 9 ? -4.123 1.210 1.823 1.00 98.63 9 A 1 ATOM 63 C CA . VAL A 1 9 ? -3.534 2.512 2.147 1.00 98.63 9 A 1 ATOM 64 C C . VAL A 1 9 ? -2.122 2.338 2.696 1.00 98.69 9 A 1 ATOM 65 O O . VAL A 1 9 ? -1.214 3.097 2.348 1.00 98.59 9 A 1 ATOM 66 C CB . VAL A 1 9 ? -4.410 3.267 3.163 1.00 98.38 9 A 1 ATOM 67 C CG1 . VAL A 1 9 ? -3.729 4.546 3.623 1.00 96.94 9 A 1 ATOM 68 C CG2 . VAL A 1 9 ? -5.763 3.594 2.547 1.00 96.80 9 A 1 ATOM 69 N N . ALA A 1 10 ? -1.945 1.346 3.545 1.00 98.57 10 A 1 ATOM 70 C CA . ALA A 1 10 ? -0.637 1.080 4.139 1.00 98.56 10 A 1 ATOM 71 C C . ALA A 1 10 ? 0.390 0.729 3.064 1.00 98.66 10 A 1 ATOM 72 O O . ALA A 1 10 ? 1.513 1.234 3.078 1.00 98.48 10 A 1 ATOM 73 C CB . ALA A 1 10 ? -0.755 -0.058 5.149 1.00 98.32 10 A 1 ATOM 74 N N . VAL A 1 11 ? 0.005 -0.124 2.132 1.00 98.67 11 A 1 ATOM 75 C CA . VAL A 1 11 ? 0.898 -0.531 1.046 1.00 98.66 11 A 1 ATOM 76 C C . VAL A 1 11 ? 1.244 0.667 0.167 1.00 98.73 11 A 1 ATOM 77 O O . VAL A 1 11 ? 2.401 0.857 -0.215 1.00 98.57 11 A 1 ATOM 78 C CB . VAL A 1 11 ? 0.255 -1.643 0.200 1.00 98.43 11 A 1 ATOM 79 C CG1 . VAL A 1 11 ? 1.128 -1.985 -1.002 1.00 97.03 11 A 1 ATOM 80 C CG2 . VAL A 1 11 ? 0.050 -2.892 1.047 1.00 96.92 11 A 1 ATOM 81 N N . LEU A 1 12 ? 0.249 1.461 -0.152 1.00 98.65 12 A 1 ATOM 82 C CA . LEU A 1 12 ? 0.456 2.648 -0.978 1.00 98.61 12 A 1 ATOM 83 C C . LEU A 1 12 ? 1.404 3.625 -0.290 1.00 98.68 12 A 1 ATOM 84 O O . LEU A 1 12 ? 2.292 4.198 -0.923 1.00 98.58 12 A 1 ATOM 85 C CB . LEU A 1 12 ? -0.888 3.329 -1.257 1.00 98.48 12 A 1 ATOM 86 C CG . LEU A 1 12 ? -0.967 3.913 -2.665 1.00 94.78 12 A 1 ATOM 87 C CD1 . LEU A 1 12 ? -1.656 2.924 -3.600 1.00 92.03 12 A 1 ATOM 88 C CD2 . LEU A 1 12 ? -1.710 5.233 -2.664 1.00 93.33 12 A 1 ATOM 89 N N . PHE A 1 13 ? 1.214 3.806 1.004 1.00 98.69 13 A 1 ATOM 90 C CA . PHE A 1 13 ? 2.043 4.714 1.783 1.00 98.63 13 A 1 ATOM 91 C C . PHE A 1 13 ? 3.492 4.244 1.801 1.00 98.64 13 A 1 ATOM 92 O O . PHE A 1 13 ? 4.413 5.030 1.571 1.00 98.43 13 A 1 ATOM 93 C CB . PHE A 1 13 ? 1.495 4.813 3.205 1.00 98.45 13 A 1 ATOM 94 C CG . PHE A 1 13 ? 1.742 6.167 3.819 1.00 96.44 13 A 1 ATOM 95 C CD1 . PHE A 1 13 ? 2.915 6.427 4.512 1.00 94.04 13 A 1 ATOM 96 C CD2 . PHE A 1 13 ? 0.794 7.178 3.685 1.00 94.57 13 A 1 ATOM 97 C CE1 . PHE A 1 13 ? 3.142 7.681 5.064 1.00 93.38 13 A 1 ATOM 98 C CE2 . PHE A 1 13 ? 1.020 8.432 4.240 1.00 93.61 13 A 1 ATOM 99 C CZ . PHE A 1 13 ? 2.195 8.686 4.928 1.00 93.76 13 A 1 ATOM 100 N N . LEU A 1 14 ? 3.695 2.965 2.051 1.00 98.71 14 A 1 ATOM 101 C CA . LEU A 1 14 ? 5.040 2.390 2.075 1.00 98.62 14 A 1 ATOM 102 C C . LEU A 1 14 ? 5.703 2.510 0.709 1.00 98.66 14 A 1 ATOM 103 O O . LEU A 1 14 ? 6.875 2.874 0.606 1.00 98.51 14 A 1 ATOM 104 C CB . LEU A 1 14 ? 4.975 0.921 2.502 1.00 98.49 14 A 1 ATOM 105 C CG . LEU A 1 14 ? 5.391 0.693 3.953 1.00 94.49 14 A 1 ATOM 106 C CD1 . LEU A 1 14 ? 4.193 0.748 4.884 1.00 91.79 14 A 1 ATOM 107 C CD2 . LEU A 1 14 ? 6.094 -0.647 4.093 1.00 93.08 14 A 1 ATOM 108 N N . THR A 1 15 ? 4.953 2.216 -0.335 1.00 98.71 15 A 1 ATOM 109 C CA . THR A 1 15 ? 5.471 2.295 -1.699 1.00 98.62 15 A 1 ATOM 110 C C . THR A 1 15 ? 5.860 3.732 -2.041 1.00 98.66 15 A 1 ATOM 111 O O . THR A 1 15 ? 6.903 3.973 -2.655 1.00 98.40 15 A 1 ATOM 112 C CB . THR A 1 15 ? 4.420 1.799 -2.699 1.00 98.33 15 A 1 ATOM 113 O OG1 . THR A 1 15 ? 3.970 0.504 -2.322 1.00 94.78 15 A 1 ATOM 114 C CG2 . THR A 1 15 ? 5.014 1.718 -4.103 1.00 94.05 15 A 1 ATOM 115 N N . ALA A 1 16 ? 5.028 4.674 -1.650 1.00 98.73 16 A 1 ATOM 116 C CA . ALA A 1 16 ? 5.298 6.087 -1.903 1.00 98.69 16 A 1 ATOM 117 C C . ALA A 1 16 ? 6.583 6.525 -1.201 1.00 98.71 16 A 1 ATOM 118 O O . ALA A 1 16 ? 7.407 7.228 -1.784 1.00 98.45 16 A 1 ATOM 119 C CB . ALA A 1 16 ? 4.117 6.930 -1.429 1.00 98.54 16 A 1 ATOM 120 N N . TRP A 1 17 ? 6.762 6.101 0.045 1.00 98.62 17 A 1 ATOM 121 C CA . TRP A 1 17 ? 7.961 6.437 0.809 1.00 98.56 17 A 1 ATOM 122 C C . TRP A 1 17 ? 9.201 5.855 0.146 1.00 98.63 17 A 1 ATOM 123 O O . TRP A 1 17 ? 10.218 6.534 -0.005 1.00 98.47 17 A 1 ATOM 124 C CB . TRP A 1 17 ? 7.823 5.922 2.242 1.00 98.41 17 A 1 ATOM 125 C CG . TRP A 1 17 ? 7.316 6.977 3.171 1.00 97.72 17 A 1 ATOM 126 C CD1 . TRP A 1 17 ? 6.090 7.030 3.742 1.00 95.23 17 A 1 ATOM 127 C CD2 . TRP A 1 17 ? 8.029 8.140 3.628 1.00 96.50 17 A 1 ATOM 128 N NE1 . TRP A 1 17 ? 5.996 8.157 4.532 1.00 94.66 17 A 1 ATOM 129 C CE2 . TRP A 1 17 ? 7.171 8.861 4.483 1.00 96.39 17 A 1 ATOM 130 C CE3 . TRP A 1 17 ? 9.315 8.644 3.398 1.00 95.31 17 A 1 ATOM 131 C CZ2 . TRP A 1 17 ? 7.565 10.055 5.100 1.00 95.86 17 A 1 ATOM 132 C CZ3 . TRP A 1 17 ? 9.712 9.832 4.012 1.00 92.56 17 A 1 ATOM 133 C CH2 . TRP A 1 17 ? 8.839 10.526 4.855 1.00 92.79 17 A 1 ATOM 134 N N . THR A 1 18 ? 9.098 4.600 -0.270 1.00 98.73 18 A 1 ATOM 135 C CA . THR A 1 18 ? 10.214 3.931 -0.936 1.00 98.69 18 A 1 ATOM 136 C C . THR A 1 18 ? 10.549 4.624 -2.254 1.00 98.73 18 A 1 ATOM 137 O O . THR A 1 18 ? 11.718 4.767 -2.613 1.00 98.53 18 A 1 ATOM 138 C CB . THR A 1 18 ? 9.868 2.461 -1.205 1.00 98.47 18 A 1 ATOM 139 O OG1 . THR A 1 18 ? 9.432 1.839 -0.005 1.00 95.01 18 A 1 ATOM 140 C CG2 . THR A 1 18 ? 11.087 1.710 -1.726 1.00 93.14 18 A 1 ATOM 141 N N . PHE A 1 19 ? 9.536 5.057 -2.967 1.00 98.63 19 A 1 ATOM 142 C CA . PHE A 1 19 ? 9.721 5.746 -4.241 1.00 98.57 19 A 1 ATOM 143 C C . PHE A 1 19 ? 10.492 7.048 -4.048 1.00 98.60 19 A 1 ATOM 144 O O . PHE A 1 19 ? 11.366 7.386 -4.845 1.00 98.38 19 A 1 ATOM 145 C CB . PHE A 1 19 ? 8.360 6.027 -4.876 1.00 98.36 19 A 1 ATOM 146 C CG . PHE A 1 19 ? 8.468 6.449 -6.320 1.00 96.63 19 A 1 ATOM 147 C CD1 . PHE A 1 19 ? 8.497 7.792 -6.665 1.00 93.97 19 A 1 ATOM 148 C CD2 . PHE A 1 19 ? 8.556 5.490 -7.323 1.00 94.38 19 A 1 ATOM 149 C CE1 . PHE A 1 19 ? 8.609 8.181 -7.996 1.00 93.68 19 A 1 ATOM 150 C CE2 . PHE A 1 19 ? 8.669 5.878 -8.655 1.00 93.61 19 A 1 ATOM 151 C CZ . PHE A 1 19 ? 8.698 7.220 -8.990 1.00 93.21 19 A 1 ATOM 152 N N . VAL A 1 20 ? 10.164 7.774 -2.998 1.00 98.55 20 A 1 ATOM 153 C CA . VAL A 1 20 ? 10.834 9.043 -2.708 1.00 98.47 20 A 1 ATOM 154 C C . VAL A 1 20 ? 12.269 8.809 -2.241 1.00 98.46 20 A 1 ATOM 155 O O . VAL A 1 20 ? 13.181 9.550 -2.614 1.00 98.05 20 A 1 ATOM 156 C CB . VAL A 1 20 ? 10.056 9.841 -1.646 1.00 98.09 20 A 1 ATOM 157 C CG1 . VAL A 1 20 ? 10.796 11.122 -1.283 1.00 95.80 20 A 1 ATOM 158 C CG2 . VAL A 1 20 ? 8.664 10.185 -2.154 1.00 95.89 20 A 1 ATOM 159 N N . THR A 1 21 ? 12.458 7.785 -1.424 1.00 98.18 21 A 1 ATOM 160 C CA . THR A 1 21 ? 13.792 7.479 -0.903 1.00 97.86 21 A 1 ATOM 161 C C . THR A 1 21 ? 14.691 6.862 -1.971 1.00 97.62 21 A 1 ATOM 162 O O . THR A 1 21 ? 15.901 7.100 -1.978 1.00 96.10 21 A 1 ATOM 163 C CB . THR A 1 21 ? 13.697 6.524 0.293 1.00 96.96 21 A 1 ATOM 164 O OG1 . THR A 1 21 ? 12.861 5.421 -0.029 1.00 90.99 21 A 1 ATOM 165 C CG2 . THR A 1 21 ? 13.142 7.234 1.512 1.00 90.09 21 A 1 ATOM 166 N N . ALA A 1 22 ? 14.107 6.088 -2.859 1.00 96.47 22 A 1 ATOM 167 C CA . ALA A 1 22 ? 14.857 5.419 -3.922 1.00 95.53 22 A 1 ATOM 168 C C . ALA A 1 22 ? 15.017 6.324 -5.142 1.00 93.79 22 A 1 ATOM 169 O O . ALA A 1 22 ? 14.160 6.305 -6.035 1.00 89.93 22 A 1 ATOM 170 C CB . ALA A 1 22 ? 14.175 4.116 -4.298 1.00 93.20 22 A 1 ATOM 171 O OXT . ALA A 1 22 ? 16.015 7.050 -5.202 1.00 83.99 22 A 1 #