# 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_spkb27894 # _entry.id spkb27894 # 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" "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" "C5 H9 N O2" 115.130 PRO y PROLINE C1C[C@H](NC1)C(=O)O ? "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 ILE 2 1 n SER 3 1 n ALA 4 1 n VAL 5 1 n LEU 6 1 n ASN 7 1 n LEU 8 1 n PRO 9 1 n SER 10 1 n THR 11 1 n PRO 12 1 n LEU 13 1 n LEU 14 1 n PRO 15 1 n LEU 16 1 n LEU 17 1 n TRP 18 1 n PHE 19 1 n THR 20 1 n LEU 21 1 n ILE 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 @ 2025-07-03 11:17:13)" _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 81.45 _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 75.25 1 1 A ILE 2 2 77.51 1 2 A SER 3 2 78.67 1 3 A ALA 4 2 83.34 1 4 A VAL 5 2 81.17 1 5 A LEU 6 2 77.42 1 6 A ASN 7 2 74.25 1 7 A LEU 8 2 73.46 1 8 A PRO 9 2 76.84 1 9 A SER 10 2 77.65 1 10 A THR 11 2 76.83 1 11 A PRO 12 2 84.81 1 12 A LEU 13 2 84.23 1 13 A LEU 14 2 84.02 1 14 A PRO 15 2 87.16 1 15 A LEU 16 2 85.58 1 16 A LEU 17 2 85.52 1 17 A TRP 18 2 83.00 1 18 A PHE 19 2 83.06 1 19 A THR 20 2 87.57 1 20 A LEU 21 2 89.26 1 21 A ILE 22 2 83.18 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 ILE . 2 A 2 A 3 1 n SER . 3 A 3 A 4 1 n ALA . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n ASN . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n PRO . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n THR . 11 A 11 A 12 1 n PRO . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n PRO . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n TRP . 18 A 18 A 19 1 n PHE . 19 A 19 A 20 1 n THR . 20 A 20 A 21 1 n LEU . 21 A 21 A 22 1 n ILE . 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 ? -2.556 -0.268 12.631 1.00 80.67 1 A 1 ATOM 2 C CA . MET A 1 1 ? -1.541 0.683 12.142 1.00 82.64 1 A 1 ATOM 3 C C . MET A 1 1 ? -0.430 -0.068 11.413 1.00 82.57 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.441 -0.155 10.185 1.00 80.06 1 A 1 ATOM 5 C CB . MET A 1 1 ? -0.954 1.495 13.312 1.00 77.10 1 A 1 ATOM 6 C CG . MET A 1 1 ? -2.001 2.334 14.026 1.00 71.25 1 A 1 ATOM 7 S SD . MET A 1 1 ? -1.469 2.762 15.684 1.00 66.93 1 A 1 ATOM 8 C CE . MET A 1 1 ? -3.016 3.355 16.384 1.00 60.79 1 A 1 ATOM 9 N N . ILE A 1 2 ? 0.512 -0.605 12.177 1.00 78.61 2 A 1 ATOM 10 C CA . ILE A 1 2 ? 1.622 -1.356 11.586 1.00 81.05 2 A 1 ATOM 11 C C . ILE A 1 2 ? 1.137 -2.688 11.016 1.00 82.14 2 A 1 ATOM 12 O O . ILE A 1 2 ? 1.566 -3.109 9.938 1.00 81.74 2 A 1 ATOM 13 C CB . ILE A 1 2 ? 2.736 -1.597 12.625 1.00 79.51 2 A 1 ATOM 14 C CG1 . ILE A 1 2 ? 3.202 -0.278 13.251 1.00 76.49 2 A 1 ATOM 15 C CG2 . ILE A 1 2 ? 3.927 -2.298 11.962 1.00 73.93 2 A 1 ATOM 16 C CD1 . ILE A 1 2 ? 3.906 -0.479 14.587 1.00 66.58 2 A 1 ATOM 17 N N . SER A 1 3 ? 0.226 -3.336 11.742 1.00 80.15 3 A 1 ATOM 18 C CA . SER A 1 3 ? -0.338 -4.614 11.305 1.00 81.04 3 A 1 ATOM 19 C C . SER A 1 3 ? -1.117 -4.445 10.004 1.00 81.34 3 A 1 ATOM 20 O O . SER A 1 3 ? -1.036 -5.284 9.108 1.00 79.99 3 A 1 ATOM 21 C CB . SER A 1 3 ? -1.254 -5.185 12.389 1.00 79.18 3 A 1 ATOM 22 O OG . SER A 1 3 ? -0.578 -5.277 13.624 1.00 70.31 3 A 1 ATOM 23 N N . ALA A 1 4 ? -1.863 -3.348 9.917 1.00 83.51 4 A 1 ATOM 24 C CA . ALA A 1 4 ? -2.653 -3.051 8.724 1.00 83.79 4 A 1 ATOM 25 C C . ALA A 1 4 ? -1.745 -2.708 7.545 1.00 84.80 4 A 1 ATOM 26 O O . ALA A 1 4 ? -2.008 -3.111 6.413 1.00 82.73 4 A 1 ATOM 27 C CB . ALA A 1 4 ? -3.613 -1.899 9.009 1.00 81.86 4 A 1 ATOM 28 N N . VAL A 1 5 ? -0.677 -1.969 7.821 1.00 83.88 5 A 1 ATOM 29 C CA . VAL A 1 5 ? 0.287 -1.573 6.793 1.00 83.81 5 A 1 ATOM 30 C C . VAL A 1 5 ? 1.071 -2.789 6.300 1.00 84.30 5 A 1 ATOM 31 O O . VAL A 1 5 ? 1.468 -2.848 5.135 1.00 82.78 5 A 1 ATOM 32 C CB . VAL A 1 5 ? 1.253 -0.501 7.338 1.00 81.70 5 A 1 ATOM 33 C CG1 . VAL A 1 5 ? 2.322 -0.143 6.306 1.00 75.46 5 A 1 ATOM 34 C CG2 . VAL A 1 5 ? 0.494 0.755 7.735 1.00 76.25 5 A 1 ATOM 35 N N . LEU A 1 6 ? 1.284 -3.744 7.187 1.00 82.59 6 A 1 ATOM 36 C CA . LEU A 1 6 ? 2.015 -4.960 6.837 1.00 81.14 6 A 1 ATOM 37 C C . LEU A 1 6 ? 1.191 -5.853 5.917 1.00 82.59 6 A 1 ATOM 38 O O . LEU A 1 6 ? 1.736 -6.508 5.027 1.00 80.77 6 A 1 ATOM 39 C CB . LEU A 1 6 ? 2.392 -5.722 8.112 1.00 79.73 6 A 1 ATOM 40 C CG . LEU A 1 6 ? 3.803 -5.414 8.618 1.00 74.58 6 A 1 ATOM 41 C CD1 . LEU A 1 6 ? 3.901 -5.657 10.116 1.00 70.28 6 A 1 ATOM 42 C CD2 . LEU A 1 6 ? 4.812 -6.287 7.883 1.00 67.65 6 A 1 ATOM 43 N N . ASN A 1 7 ? -0.118 -5.869 6.139 1.00 77.55 7 A 1 ATOM 44 C CA . ASN A 1 7 ? -1.026 -6.676 5.325 1.00 77.26 7 A 1 ATOM 45 C C . ASN A 1 7 ? -1.428 -5.960 4.041 1.00 77.98 7 A 1 ATOM 46 O O . ASN A 1 7 ? -1.709 -6.602 3.029 1.00 76.27 7 A 1 ATOM 47 C CB . ASN A 1 7 ? -2.280 -7.024 6.133 1.00 75.90 7 A 1 ATOM 48 C CG . ASN A 1 7 ? -2.280 -8.474 6.580 1.00 71.92 7 A 1 ATOM 49 O OD1 . ASN A 1 7 ? -2.867 -9.334 5.935 1.00 67.78 7 A 1 ATOM 50 N ND2 . ASN A 1 7 ? -1.633 -8.763 7.685 1.00 69.30 7 A 1 ATOM 51 N N . LEU A 1 8 ? -1.461 -4.633 4.095 1.00 78.80 8 A 1 ATOM 52 C CA . LEU A 1 8 ? -1.835 -3.817 2.940 1.00 78.07 8 A 1 ATOM 53 C C . LEU A 1 8 ? -0.842 -3.926 1.783 1.00 79.92 8 A 1 ATOM 54 O O . LEU A 1 8 ? -1.261 -4.057 0.628 1.00 77.26 8 A 1 ATOM 55 C CB . LEU A 1 8 ? -1.998 -2.354 3.358 1.00 74.97 8 A 1 ATOM 56 C CG . LEU A 1 8 ? -3.303 -1.717 2.910 1.00 68.96 8 A 1 ATOM 57 C CD1 . LEU A 1 8 ? -4.199 -1.451 4.110 1.00 66.73 8 A 1 ATOM 58 C CD2 . LEU A 1 8 ? -3.019 -0.426 2.168 1.00 62.99 8 A 1 ATOM 59 N N . PRO A 1 9 ? 0.468 -3.878 2.081 1.00 78.78 9 A 1 ATOM 60 C CA . PRO A 1 9 ? 1.494 -3.912 1.032 1.00 78.48 9 A 1 ATOM 61 C C . PRO A 1 9 ? 1.646 -5.271 0.351 1.00 80.73 9 A 1 ATOM 62 O O . PRO A 1 9 ? 2.657 -5.520 -0.300 1.00 77.35 9 A 1 ATOM 63 C CB . PRO A 1 9 ? 2.780 -3.522 1.773 1.00 75.94 9 A 1 ATOM 64 C CG . PRO A 1 9 ? 2.555 -3.924 3.174 1.00 73.59 9 A 1 ATOM 65 C CD . PRO A 1 9 ? 1.078 -3.699 3.400 1.00 73.04 9 A 1 ATOM 66 N N . SER A 1 10 ? 0.644 -6.130 0.478 1.00 80.41 10 A 1 ATOM 67 C CA . SER A 1 10 ? 0.668 -7.432 -0.186 1.00 80.05 10 A 1 ATOM 68 C C . SER A 1 10 ? 0.786 -7.225 -1.690 1.00 81.95 10 A 1 ATOM 69 O O . SER A 1 10 ? 1.472 -7.970 -2.389 1.00 77.67 10 A 1 ATOM 70 C CB . SER A 1 10 ? -0.602 -8.208 0.143 1.00 77.08 10 A 1 ATOM 71 O OG . SER A 1 10 ? -0.681 -8.463 1.531 1.00 68.75 10 A 1 ATOM 72 N N . THR A 1 11 ? 0.127 -6.182 -2.164 1.00 78.69 11 A 1 ATOM 73 C CA . THR A 1 11 ? 0.173 -5.800 -3.569 1.00 79.88 11 A 1 ATOM 74 C C . THR A 1 11 ? 0.361 -4.279 -3.668 1.00 81.60 11 A 1 ATOM 75 O O . THR A 1 11 ? -0.615 -3.532 -3.763 1.00 79.36 11 A 1 ATOM 76 C CB . THR A 1 11 ? -1.102 -6.257 -4.298 1.00 76.87 11 A 1 ATOM 77 O OG1 . THR A 1 11 ? -1.115 -5.697 -5.608 1.00 71.85 11 A 1 ATOM 78 C CG2 . THR A 1 11 ? -2.368 -5.839 -3.564 1.00 69.53 11 A 1 ATOM 79 N N . PRO A 1 12 ? 1.615 -3.823 -3.636 1.00 85.95 12 A 1 ATOM 80 C CA . PRO A 1 12 ? 1.956 -2.401 -3.684 1.00 86.52 12 A 1 ATOM 81 C C . PRO A 1 12 ? 1.533 -1.707 -4.977 1.00 88.19 12 A 1 ATOM 82 O O . PRO A 1 12 ? 1.747 -0.509 -5.137 1.00 85.50 12 A 1 ATOM 83 C CB . PRO A 1 12 ? 3.484 -2.396 -3.531 1.00 83.29 12 A 1 ATOM 84 C CG . PRO A 1 12 ? 3.921 -3.741 -3.988 1.00 81.37 12 A 1 ATOM 85 C CD . PRO A 1 12 ? 2.806 -4.677 -3.611 1.00 82.87 12 A 1 ATOM 86 N N . LEU A 1 13 ? 0.933 -2.448 -5.880 1.00 87.10 13 A 1 ATOM 87 C CA . LEU A 1 13 ? 0.475 -1.887 -7.146 1.00 87.37 13 A 1 ATOM 88 C C . LEU A 1 13 ? -0.717 -0.960 -6.935 1.00 88.83 13 A 1 ATOM 89 O O . LEU A 1 13 ? -0.811 0.096 -7.556 1.00 87.83 13 A 1 ATOM 90 C CB . LEU A 1 13 ? 0.100 -3.017 -8.113 1.00 86.05 13 A 1 ATOM 91 C CG . LEU A 1 13 ? 1.111 -3.275 -9.234 1.00 82.02 13 A 1 ATOM 92 C CD1 . LEU A 1 13 ? 1.203 -2.079 -10.159 1.00 78.14 13 A 1 ATOM 93 C CD2 . LEU A 1 13 ? 2.470 -3.623 -8.668 1.00 76.54 13 A 1 ATOM 94 N N . LEU A 1 14 ? -1.640 -1.390 -6.051 1.00 87.28 14 A 1 ATOM 95 C CA . LEU A 1 14 ? -2.828 -0.595 -5.750 1.00 86.42 14 A 1 ATOM 96 C C . LEU A 1 14 ? -2.480 0.722 -5.054 1.00 87.76 14 A 1 ATOM 97 O O . LEU A 1 14 ? -2.881 1.787 -5.526 1.00 87.90 14 A 1 ATOM 98 C CB . LEU A 1 14 ? -3.803 -1.417 -4.903 1.00 85.10 14 A 1 ATOM 99 C CG . LEU A 1 14 ? -4.799 -2.233 -5.724 1.00 81.65 14 A 1 ATOM 100 C CD1 . LEU A 1 14 ? -5.147 -3.527 -5.022 1.00 78.41 14 A 1 ATOM 101 C CD2 . LEU A 1 14 ? -6.046 -1.406 -5.979 1.00 77.63 14 A 1 ATOM 102 N N . PRO A 1 15 ? -1.741 0.662 -3.918 1.00 87.28 15 A 1 ATOM 103 C CA . PRO A 1 15 ? -1.364 1.896 -3.214 1.00 87.12 15 A 1 ATOM 104 C C . PRO A 1 15 ? -0.429 2.770 -4.036 1.00 88.31 15 A 1 ATOM 105 O O . PRO A 1 15 ? -0.468 3.994 -3.931 1.00 86.56 15 A 1 ATOM 106 C CB . PRO A 1 15 ? -0.671 1.392 -1.942 1.00 85.47 15 A 1 ATOM 107 C CG . PRO A 1 15 ? -0.273 -0.006 -2.240 1.00 86.39 15 A 1 ATOM 108 C CD . PRO A 1 15 ? -1.293 -0.533 -3.206 1.00 89.01 15 A 1 ATOM 109 N N . LEU A 1 16 ? 0.387 2.164 -4.860 1.00 87.93 16 A 1 ATOM 110 C CA . LEU A 1 16 ? 1.308 2.903 -5.722 1.00 87.84 16 A 1 ATOM 111 C C . LEU A 1 16 ? 0.533 3.678 -6.781 1.00 88.92 16 A 1 ATOM 112 O O . LEU A 1 16 ? 0.910 4.790 -7.152 1.00 88.07 16 A 1 ATOM 113 C CB . LEU A 1 16 ? 2.281 1.932 -6.395 1.00 86.94 16 A 1 ATOM 114 C CG . LEU A 1 16 ? 3.727 2.058 -5.926 1.00 83.76 16 A 1 ATOM 115 C CD1 . LEU A 1 16 ? 4.502 0.778 -6.205 1.00 80.48 16 A 1 ATOM 116 C CD2 . LEU A 1 16 ? 4.401 3.236 -6.610 1.00 80.71 16 A 1 ATOM 117 N N . LEU A 1 17 ? -0.552 3.086 -7.250 1.00 88.38 17 A 1 ATOM 118 C CA . LEU A 1 17 ? -1.409 3.724 -8.248 1.00 87.53 17 A 1 ATOM 119 C C . LEU A 1 17 ? -2.004 5.014 -7.697 1.00 88.69 17 A 1 ATOM 120 O O . LEU A 1 17 ? -2.071 6.022 -8.399 1.00 88.69 17 A 1 ATOM 121 C CB . LEU A 1 17 ? -2.532 2.765 -8.655 1.00 87.09 17 A 1 ATOM 122 C CG . LEU A 1 17 ? -3.091 3.012 -10.052 1.00 84.03 17 A 1 ATOM 123 C CD1 . LEU A 1 17 ? -2.695 1.878 -10.993 1.00 79.67 17 A 1 ATOM 124 C CD2 . LEU A 1 17 ? -4.601 3.137 -10.000 1.00 80.04 17 A 1 ATOM 125 N N . TRP A 1 18 ? -2.438 4.978 -6.434 1.00 87.43 18 A 1 ATOM 126 C CA . TRP A 1 18 ? -3.003 6.155 -5.779 1.00 86.91 18 A 1 ATOM 127 C C . TRP A 1 18 ? -1.916 7.186 -5.500 1.00 87.82 18 A 1 ATOM 128 O O . TRP A 1 18 ? -2.148 8.387 -5.606 1.00 87.46 18 A 1 ATOM 129 C CB . TRP A 1 18 ? -3.691 5.745 -4.475 1.00 86.13 18 A 1 ATOM 130 C CG . TRP A 1 18 ? -5.069 5.201 -4.681 1.00 84.03 18 A 1 ATOM 131 C CD1 . TRP A 1 18 ? -6.093 5.813 -5.342 1.00 80.48 18 A 1 ATOM 132 C CD2 . TRP A 1 18 ? -5.590 3.943 -4.222 1.00 83.83 18 A 1 ATOM 133 N NE1 . TRP A 1 18 ? -7.216 5.016 -5.325 1.00 79.39 18 A 1 ATOM 134 C CE2 . TRP A 1 18 ? -6.940 3.856 -4.639 1.00 81.26 18 A 1 ATOM 135 C CE3 . TRP A 1 18 ? -5.046 2.882 -3.496 1.00 80.32 18 A 1 ATOM 136 C CZ2 . TRP A 1 18 ? -7.738 2.750 -4.354 1.00 80.86 18 A 1 ATOM 137 C CZ3 . TRP A 1 18 ? -5.839 1.785 -3.209 1.00 78.11 18 A 1 ATOM 138 C CH2 . TRP A 1 18 ? -7.172 1.724 -3.636 1.00 77.92 18 A 1 ATOM 139 N N . PHE A 1 19 ? -0.725 6.713 -5.152 1.00 87.92 19 A 1 ATOM 140 C CA . PHE A 1 19 ? 0.407 7.588 -4.860 1.00 86.93 19 A 1 ATOM 141 C C . PHE A 1 19 ? 0.828 8.368 -6.102 1.00 89.05 19 A 1 ATOM 142 O O . PHE A 1 19 ? 1.133 9.557 -6.018 1.00 88.42 19 A 1 ATOM 143 C CB . PHE A 1 19 ? 1.579 6.760 -4.343 1.00 85.71 19 A 1 ATOM 144 C CG . PHE A 1 19 ? 2.687 7.598 -3.764 1.00 82.50 19 A 1 ATOM 145 C CD1 . PHE A 1 19 ? 2.530 8.221 -2.537 1.00 79.81 19 A 1 ATOM 146 C CD2 . PHE A 1 19 ? 3.882 7.755 -4.454 1.00 79.68 19 A 1 ATOM 147 C CE1 . PHE A 1 19 ? 3.549 8.991 -1.998 1.00 78.16 19 A 1 ATOM 148 C CE2 . PHE A 1 19 ? 4.902 8.529 -3.920 1.00 78.11 19 A 1 ATOM 149 C CZ . PHE A 1 19 ? 4.737 9.148 -2.692 1.00 77.32 19 A 1 ATOM 150 N N . THR A 1 20 ? 0.848 7.701 -7.233 1.00 89.49 20 A 1 ATOM 151 C CA . THR A 1 20 ? 1.240 8.345 -8.484 1.00 89.10 20 A 1 ATOM 152 C C . THR A 1 20 ? 0.098 9.179 -9.070 1.00 90.05 20 A 1 ATOM 153 O O . THR A 1 20 ? 0.330 10.084 -9.869 1.00 88.40 20 A 1 ATOM 154 C CB . THR A 1 20 ? 1.719 7.292 -9.504 1.00 88.26 20 A 1 ATOM 155 O OG1 . THR A 1 20 ? 2.321 7.959 -10.615 1.00 84.93 20 A 1 ATOM 156 C CG2 . THR A 1 20 ? 0.582 6.435 -10.014 1.00 82.73 20 A 1 ATOM 157 N N . LEU A 1 21 ? -1.124 8.870 -8.657 1.00 92.85 21 A 1 ATOM 158 C CA . LEU A 1 21 ? -2.300 9.594 -9.134 1.00 92.63 21 A 1 ATOM 159 C C . LEU A 1 21 ? -2.438 10.951 -8.449 1.00 92.95 21 A 1 ATOM 160 O O . LEU A 1 21 ? -2.809 11.938 -9.085 1.00 91.53 21 A 1 ATOM 161 C CB . LEU A 1 21 ? -3.561 8.758 -8.903 1.00 91.46 21 A 1 ATOM 162 C CG . LEU A 1 21 ? -4.468 8.643 -10.129 1.00 88.09 21 A 1 ATOM 163 C CD1 . LEU A 1 21 ? -4.031 7.487 -11.025 1.00 83.15 21 A 1 ATOM 164 C CD2 . LEU A 1 21 ? -5.910 8.451 -9.697 1.00 81.39 21 A 1 ATOM 165 N N . ILE A 1 22 ? -2.130 10.983 -7.150 1.00 91.50 22 A 1 ATOM 166 C CA . ILE A 1 22 ? -2.212 12.215 -6.364 1.00 89.46 22 A 1 ATOM 167 C C . ILE A 1 22 ? -0.832 12.794 -6.082 1.00 85.74 22 A 1 ATOM 168 O O . ILE A 1 22 ? -0.726 14.011 -5.863 1.00 83.51 22 A 1 ATOM 169 C CB . ILE A 1 22 ? -2.973 11.969 -5.039 1.00 85.11 22 A 1 ATOM 170 C CG1 . ILE A 1 22 ? -2.511 10.672 -4.363 1.00 81.97 22 A 1 ATOM 171 C CG2 . ILE A 1 22 ? -4.478 11.922 -5.303 1.00 78.67 22 A 1 ATOM 172 C CD1 . ILE A 1 22 ? -2.639 10.702 -2.857 1.00 76.44 22 A 1 ATOM 173 O OXT . ILE A 1 22 ? 0.157 12.036 -6.088 1.00 76.24 22 A 1 #