# 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_spkb25064 # _entry.id spkb25064 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=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" "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" "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" "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 GLY 2 1 n ILE 3 1 n VAL 4 1 n LYS 5 1 n GLY 6 1 n ARG 7 1 n SER 8 1 n ARG 9 1 n ALA 10 1 n GLY 11 1 n LEU 12 1 n PHE 13 1 n ILE 14 1 n GLY 15 1 n PHE 16 1 n LEU 17 1 n PHE 18 1 n ILE 19 1 n VAL 20 1 n ASN 21 1 n VAL 22 1 n GLY 23 1 n PHE 24 1 n CYS 25 1 n VAL 26 1 n PHE 27 1 n ALA 28 # _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 @ 2025-07-09 10:38:02)" _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 86.00 _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 61.65 1 1 A GLY 2 2 70.17 1 2 A ILE 3 2 65.90 1 3 A VAL 4 2 73.15 1 4 A LYS 5 2 70.12 1 5 A GLY 6 2 76.31 1 6 A ARG 7 2 69.08 1 7 A SER 8 2 81.88 1 8 A ARG 9 2 76.69 1 9 A ALA 10 2 93.11 1 10 A GLY 11 2 94.34 1 11 A LEU 12 2 89.73 1 12 A PHE 13 2 89.24 1 13 A ILE 14 2 92.48 1 14 A GLY 15 2 96.68 1 15 A PHE 16 2 91.70 1 16 A LEU 17 2 93.93 1 17 A PHE 18 2 93.63 1 18 A ILE 19 2 95.97 1 19 A VAL 20 2 96.82 1 20 A ASN 21 2 93.48 1 21 A VAL 22 2 96.85 1 22 A GLY 23 2 97.77 1 23 A PHE 24 2 92.96 1 24 A CYS 25 2 95.58 1 25 A VAL 26 2 95.18 1 26 A PHE 27 2 87.33 1 27 A ALA 28 2 88.28 1 28 # _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 GLY . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n LYS . 5 A 5 A 6 1 n GLY . 6 A 6 A 7 1 n ARG . 7 A 7 A 8 1 n SER . 8 A 8 A 9 1 n ARG . 9 A 9 A 10 1 n ALA . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n LEU . 12 A 12 A 13 1 n PHE . 13 A 13 A 14 1 n ILE . 14 A 14 A 15 1 n GLY . 15 A 15 A 16 1 n PHE . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n PHE . 18 A 18 A 19 1 n ILE . 19 A 19 A 20 1 n VAL . 20 A 20 A 21 1 n ASN . 21 A 21 A 22 1 n VAL . 22 A 22 A 23 1 n GLY . 23 A 23 A 24 1 n PHE . 24 A 24 A 25 1 n CYS . 25 A 25 A 26 1 n VAL . 26 A 26 A 27 1 n PHE . 27 A 27 A 28 1 n ALA . 28 A 28 # _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 ? -1.516 8.543 25.508 1.00 62.98 1 A 1 ATOM 2 C CA . MET A 1 1 ? -0.315 8.524 24.641 1.00 68.77 1 A 1 ATOM 3 C C . MET A 1 1 ? -0.327 7.247 23.798 1.00 70.48 1 A 1 ATOM 4 O O . MET A 1 1 ? -0.140 6.173 24.329 1.00 61.97 1 A 1 ATOM 5 C CB . MET A 1 1 ? 0.944 8.600 25.521 1.00 63.61 1 A 1 ATOM 6 C CG . MET A 1 1 ? 1.171 10.022 26.062 1.00 60.00 1 A 1 ATOM 7 S SD . MET A 1 1 ? 2.300 10.057 27.472 1.00 56.20 1 A 1 ATOM 8 C CE . MET A 1 1 ? 2.601 11.830 27.630 1.00 49.16 1 A 1 ATOM 9 N N . GLY A 1 2 ? -0.650 7.331 22.513 1.00 70.68 2 A 1 ATOM 10 C CA . GLY A 1 2 ? -0.875 6.170 21.640 1.00 70.75 2 A 1 ATOM 11 C C . GLY A 1 2 ? 0.232 6.005 20.604 1.00 71.41 2 A 1 ATOM 12 O O . GLY A 1 2 ? 0.009 6.286 19.430 1.00 67.86 2 A 1 ATOM 13 N N . ILE A 1 3 ? 1.405 5.544 21.016 1.00 71.45 3 A 1 ATOM 14 C CA . ILE A 1 3 ? 2.561 5.301 20.121 1.00 71.58 3 A 1 ATOM 15 C C . ILE A 1 3 ? 2.358 4.047 19.247 1.00 72.99 3 A 1 ATOM 16 O O . ILE A 1 3 ? 3.047 3.848 18.253 1.00 68.07 3 A 1 ATOM 17 C CB . ILE A 1 3 ? 3.861 5.274 20.961 1.00 66.18 3 A 1 ATOM 18 C CG1 . ILE A 1 3 ? 4.057 6.641 21.670 1.00 61.13 3 A 1 ATOM 19 C CG2 . ILE A 1 3 ? 5.099 4.949 20.113 1.00 60.35 3 A 1 ATOM 20 C CD1 . ILE A 1 3 ? 5.214 6.676 22.675 1.00 55.45 3 A 1 ATOM 21 N N . VAL A 1 4 ? 1.335 3.236 19.535 1.00 77.66 4 A 1 ATOM 22 C CA . VAL A 1 4 ? 1.033 1.994 18.789 1.00 77.64 4 A 1 ATOM 23 C C . VAL A 1 4 ? 0.387 2.266 17.418 1.00 79.62 4 A 1 ATOM 24 O O . VAL A 1 4 ? 0.288 1.375 16.578 1.00 75.20 4 A 1 ATOM 25 C CB . VAL A 1 4 ? 0.182 1.046 19.660 1.00 72.03 4 A 1 ATOM 26 C CG1 . VAL A 1 4 ? 0.081 -0.354 19.057 1.00 63.71 4 A 1 ATOM 27 C CG2 . VAL A 1 4 ? 0.775 0.886 21.063 1.00 66.17 4 A 1 ATOM 28 N N . LYS A 1 5 ? -0.008 3.510 17.130 1.00 77.23 5 A 1 ATOM 29 C CA . LYS A 1 5 ? -0.672 3.873 15.865 1.00 79.14 5 A 1 ATOM 30 C C . LYS A 1 5 ? 0.263 3.907 14.648 1.00 79.61 5 A 1 ATOM 31 O O . LYS A 1 5 ? -0.229 3.790 13.528 1.00 74.41 5 A 1 ATOM 32 C CB . LYS A 1 5 ? -1.427 5.205 16.033 1.00 74.40 5 A 1 ATOM 33 C CG . LYS A 1 5 ? -2.914 4.993 16.362 1.00 66.61 5 A 1 ATOM 34 C CD . LYS A 1 5 ? -3.662 6.318 16.518 1.00 66.42 5 A 1 ATOM 35 C CE . LYS A 1 5 ? -5.162 6.074 16.738 1.00 58.76 5 A 1 ATOM 36 N NZ . LYS A 1 5 ? -5.911 7.332 17.017 1.00 54.51 5 A 1 ATOM 37 N N . GLY A 1 6 ? 1.555 4.090 14.826 1.00 76.29 6 A 1 ATOM 38 C CA . GLY A 1 6 ? 2.479 4.302 13.708 1.00 75.71 6 A 1 ATOM 39 C C . GLY A 1 6 ? 2.838 3.030 12.949 1.00 79.22 6 A 1 ATOM 40 O O . GLY A 1 6 ? 2.731 2.984 11.721 1.00 74.01 6 A 1 ATOM 41 N N . ARG A 1 7 ? 3.216 1.964 13.660 1.00 82.20 7 A 1 ATOM 42 C CA . ARG A 1 7 ? 3.766 0.754 13.027 1.00 82.92 7 A 1 ATOM 43 C C . ARG A 1 7 ? 2.700 -0.069 12.291 1.00 85.05 7 A 1 ATOM 44 O O . ARG A 1 7 ? 2.963 -0.544 11.191 1.00 79.10 7 A 1 ATOM 45 C CB . ARG A 1 7 ? 4.539 -0.056 14.088 1.00 77.92 7 A 1 ATOM 46 C CG . ARG A 1 7 ? 5.496 -1.057 13.437 1.00 67.56 7 A 1 ATOM 47 C CD . ARG A 1 7 ? 6.294 -1.853 14.481 1.00 65.65 7 A 1 ATOM 48 N NE . ARG A 1 7 ? 7.353 -1.050 15.128 1.00 60.04 7 A 1 ATOM 49 C CZ . ARG A 1 7 ? 8.154 -1.472 16.105 1.00 56.23 7 A 1 ATOM 50 N NH1 . ARG A 1 7 ? 8.042 -2.671 16.615 1.00 53.46 7 A 1 ATOM 51 N NH2 . ARG A 1 7 ? 9.087 -0.699 16.577 1.00 49.80 7 A 1 ATOM 52 N N . SER A 1 8 ? 1.486 -0.181 12.851 1.00 83.73 8 A 1 ATOM 53 C CA . SER A 1 8 ? 0.383 -0.931 12.233 1.00 86.31 8 A 1 ATOM 54 C C . SER A 1 8 ? -0.201 -0.209 11.013 1.00 88.45 8 A 1 ATOM 55 O O . SER A 1 8 ? -0.463 -0.828 9.985 1.00 84.32 8 A 1 ATOM 56 C CB . SER A 1 8 ? -0.698 -1.209 13.274 1.00 81.11 8 A 1 ATOM 57 O OG . SER A 1 8 ? -1.683 -2.056 12.718 1.00 67.38 8 A 1 ATOM 58 N N . ARG A 1 9 ? -0.354 1.126 11.082 1.00 89.17 9 A 1 ATOM 59 C CA . ARG A 1 9 ? -0.848 1.917 9.948 1.00 90.88 9 A 1 ATOM 60 C C . ARG A 1 9 ? 0.160 1.970 8.806 1.00 93.05 9 A 1 ATOM 61 O O . ARG A 1 9 ? -0.257 1.854 7.661 1.00 90.09 9 A 1 ATOM 62 C CB . ARG A 1 9 ? -1.222 3.337 10.381 1.00 87.52 9 A 1 ATOM 63 C CG . ARG A 1 9 ? -2.515 3.352 11.196 1.00 78.11 9 A 1 ATOM 64 C CD . ARG A 1 9 ? -2.867 4.794 11.552 1.00 73.56 9 A 1 ATOM 65 N NE . ARG A 1 9 ? -4.173 4.867 12.237 1.00 67.27 9 A 1 ATOM 66 C CZ . ARG A 1 9 ? -4.847 5.977 12.476 1.00 62.37 9 A 1 ATOM 67 N NH1 . ARG A 1 9 ? -4.350 7.158 12.201 1.00 58.10 9 A 1 ATOM 68 N NH2 . ARG A 1 9 ? -6.045 5.917 12.985 1.00 53.44 9 A 1 ATOM 69 N N . ALA A 1 10 ? 1.442 2.107 9.082 1.00 92.80 10 A 1 ATOM 70 C CA . ALA A 1 10 ? 2.466 2.133 8.042 1.00 93.64 10 A 1 ATOM 71 C C . ALA A 1 10 ? 2.520 0.808 7.266 1.00 94.79 10 A 1 ATOM 72 O O . ALA A 1 10 ? 2.535 0.826 6.039 1.00 93.10 10 A 1 ATOM 73 C CB . ALA A 1 10 ? 3.814 2.479 8.681 1.00 91.23 10 A 1 ATOM 74 N N . GLY A 1 11 ? 2.455 -0.335 7.953 1.00 93.57 11 A 1 ATOM 75 C CA . GLY A 1 11 ? 2.423 -1.649 7.306 1.00 94.00 11 A 1 ATOM 76 C C . GLY A 1 11 ? 1.182 -1.850 6.433 1.00 95.52 11 A 1 ATOM 77 O O . GLY A 1 11 ? 1.297 -2.287 5.290 1.00 94.27 11 A 1 ATOM 78 N N . LEU A 1 12 ? 0.003 -1.461 6.922 1.00 93.95 12 A 1 ATOM 79 C CA . LEU A 1 12 ? -1.239 -1.521 6.145 1.00 94.85 12 A 1 ATOM 80 C C . LEU A 1 12 ? -1.206 -0.579 4.938 1.00 95.94 12 A 1 ATOM 81 O O . LEU A 1 12 ? -1.660 -0.955 3.860 1.00 95.43 12 A 1 ATOM 82 C CB . LEU A 1 12 ? -2.427 -1.174 7.053 1.00 94.13 12 A 1 ATOM 83 C CG . LEU A 1 12 ? -2.827 -2.314 7.998 1.00 84.49 12 A 1 ATOM 84 C CD1 . LEU A 1 12 ? -3.795 -1.787 9.054 1.00 79.32 12 A 1 ATOM 85 C CD2 . LEU A 1 12 ? -3.514 -3.451 7.249 1.00 79.76 12 A 1 ATOM 86 N N . PHE A 1 13 ? -0.652 0.628 5.095 1.00 94.30 13 A 1 ATOM 87 C CA . PHE A 1 13 ? -0.567 1.614 4.020 1.00 93.98 13 A 1 ATOM 88 C C . PHE A 1 13 ? 0.399 1.162 2.921 1.00 95.35 13 A 1 ATOM 89 O O . PHE A 1 13 ? 0.067 1.237 1.741 1.00 95.39 13 A 1 ATOM 90 C CB . PHE A 1 13 ? -0.164 2.968 4.609 1.00 93.43 13 A 1 ATOM 91 C CG . PHE A 1 13 ? -0.789 4.139 3.886 1.00 89.87 13 A 1 ATOM 92 C CD1 . PHE A 1 13 ? -0.108 4.787 2.847 1.00 84.85 13 A 1 ATOM 93 C CD2 . PHE A 1 13 ? -2.073 4.574 4.260 1.00 85.29 13 A 1 ATOM 94 C CE1 . PHE A 1 13 ? -0.704 5.871 2.184 1.00 83.12 13 A 1 ATOM 95 C CE2 . PHE A 1 13 ? -2.671 5.657 3.599 1.00 83.41 13 A 1 ATOM 96 C CZ . PHE A 1 13 ? -1.987 6.309 2.560 1.00 82.63 13 A 1 ATOM 97 N N . ILE A 1 14 ? 1.556 0.627 3.292 1.00 95.92 14 A 1 ATOM 98 C CA . ILE A 1 14 ? 2.534 0.085 2.340 1.00 95.73 14 A 1 ATOM 99 C C . ILE A 1 14 ? 1.962 -1.147 1.628 1.00 96.69 14 A 1 ATOM 100 O O . ILE A 1 14 ? 2.062 -1.242 0.407 1.00 96.60 14 A 1 ATOM 101 C CB . ILE A 1 14 ? 3.857 -0.229 3.058 1.00 94.70 14 A 1 ATOM 102 C CG1 . ILE A 1 14 ? 4.525 1.076 3.556 1.00 90.53 14 A 1 ATOM 103 C CG2 . ILE A 1 14 ? 4.827 -0.981 2.129 1.00 88.92 14 A 1 ATOM 104 C CD1 . ILE A 1 14 ? 5.632 0.840 4.588 1.00 80.73 14 A 1 ATOM 105 N N . GLY A 1 15 ? 1.321 -2.055 2.364 1.00 96.36 15 A 1 ATOM 106 C CA . GLY A 1 15 ? 0.664 -3.224 1.773 1.00 96.48 15 A 1 ATOM 107 C C . GLY A 1 15 ? -0.445 -2.838 0.791 1.00 97.15 15 A 1 ATOM 108 O O . GLY A 1 15 ? -0.506 -3.378 -0.314 1.00 96.74 15 A 1 ATOM 109 N N . PHE A 1 16 ? -1.279 -1.852 1.148 1.00 96.18 16 A 1 ATOM 110 C CA . PHE A 1 16 ? -2.326 -1.335 0.270 1.00 96.20 16 A 1 ATOM 111 C C . PHE A 1 16 ? -1.744 -0.697 -0.997 1.00 96.93 16 A 1 ATOM 112 O O . PHE A 1 16 ? -2.176 -1.032 -2.099 1.00 96.55 16 A 1 ATOM 113 C CB . PHE A 1 16 ? -3.186 -0.338 1.049 1.00 95.80 16 A 1 ATOM 114 C CG . PHE A 1 16 ? -4.293 0.265 0.213 1.00 92.57 16 A 1 ATOM 115 C CD1 . PHE A 1 16 ? -4.144 1.547 -0.343 1.00 87.99 16 A 1 ATOM 116 C CD2 . PHE A 1 16 ? -5.458 -0.477 -0.036 1.00 88.62 16 A 1 ATOM 117 C CE1 . PHE A 1 16 ? -5.160 2.089 -1.146 1.00 85.64 16 A 1 ATOM 118 C CE2 . PHE A 1 16 ? -6.474 0.065 -0.843 1.00 85.74 16 A 1 ATOM 119 C CZ . PHE A 1 16 ? -6.326 1.345 -1.399 1.00 86.47 16 A 1 ATOM 120 N N . LEU A 1 17 ? -0.743 0.161 -0.859 1.00 97.42 17 A 1 ATOM 121 C CA . LEU A 1 17 ? -0.076 0.778 -2.009 1.00 97.36 17 A 1 ATOM 122 C C . LEU A 1 17 ? 0.562 -0.269 -2.926 1.00 97.63 17 A 1 ATOM 123 O O . LEU A 1 17 ? 0.455 -0.156 -4.145 1.00 97.36 17 A 1 ATOM 124 C CB . LEU A 1 17 ? 0.994 1.761 -1.514 1.00 96.93 17 A 1 ATOM 125 C CG . LEU A 1 17 ? 0.433 3.081 -0.959 1.00 91.07 17 A 1 ATOM 126 C CD1 . LEU A 1 17 ? 1.575 3.880 -0.333 1.00 86.54 17 A 1 ATOM 127 C CD2 . LEU A 1 17 ? -0.212 3.937 -2.049 1.00 87.12 17 A 1 ATOM 128 N N . PHE A 1 18 ? 1.171 -1.311 -2.354 1.00 97.53 18 A 1 ATOM 129 C CA . PHE A 1 18 ? 1.761 -2.397 -3.127 1.00 97.47 18 A 1 ATOM 130 C C . PHE A 1 18 ? 0.701 -3.173 -3.921 1.00 97.74 18 A 1 ATOM 131 O O . PHE A 1 18 ? 0.870 -3.375 -5.121 1.00 97.29 18 A 1 ATOM 132 C CB . PHE A 1 18 ? 2.542 -3.308 -2.181 1.00 97.04 18 A 1 ATOM 133 C CG . PHE A 1 18 ? 3.302 -4.389 -2.914 1.00 94.24 18 A 1 ATOM 134 C CD1 . PHE A 1 18 ? 2.781 -5.691 -3.001 1.00 89.67 18 A 1 ATOM 135 C CD2 . PHE A 1 18 ? 4.524 -4.076 -3.534 1.00 90.89 18 A 1 ATOM 136 C CE1 . PHE A 1 18 ? 3.481 -6.684 -3.702 1.00 88.48 18 A 1 ATOM 137 C CE2 . PHE A 1 18 ? 5.224 -5.068 -4.239 1.00 89.33 18 A 1 ATOM 138 C CZ . PHE A 1 18 ? 4.705 -6.374 -4.326 1.00 90.20 18 A 1 ATOM 139 N N . ILE A 1 19 ? -0.427 -3.533 -3.289 1.00 98.04 19 A 1 ATOM 140 C CA . ILE A 1 19 ? -1.527 -4.245 -3.958 1.00 97.89 19 A 1 ATOM 141 C C . ILE A 1 19 ? -2.129 -3.390 -5.077 1.00 98.00 19 A 1 ATOM 142 O O . ILE A 1 19 ? -2.357 -3.894 -6.177 1.00 97.55 19 A 1 ATOM 143 C CB . ILE A 1 19 ? -2.600 -4.663 -2.930 1.00 97.53 19 A 1 ATOM 144 C CG1 . ILE A 1 19 ? -2.043 -5.749 -1.980 1.00 95.84 19 A 1 ATOM 145 C CG2 . ILE A 1 19 ? -3.870 -5.194 -3.626 1.00 94.64 19 A 1 ATOM 146 C CD1 . ILE A 1 19 ? -2.877 -5.933 -0.711 1.00 88.31 19 A 1 ATOM 147 N N . VAL A 1 20 ? -2.371 -2.104 -4.823 1.00 98.08 20 A 1 ATOM 148 C CA . VAL A 1 20 ? -2.912 -1.185 -5.836 1.00 97.88 20 A 1 ATOM 149 C C . VAL A 1 20 ? -1.933 -1.023 -6.999 1.00 97.95 20 A 1 ATOM 150 O O . VAL A 1 20 ? -2.351 -1.071 -8.153 1.00 97.55 20 A 1 ATOM 151 C CB . VAL A 1 20 ? -3.263 0.174 -5.204 1.00 97.29 20 A 1 ATOM 152 C CG1 . VAL A 1 20 ? -3.664 1.224 -6.244 1.00 94.85 20 A 1 ATOM 153 C CG2 . VAL A 1 20 ? -4.451 0.022 -4.249 1.00 94.15 20 A 1 ATOM 154 N N . ASN A 1 21 ? -0.643 -0.887 -6.718 1.00 97.66 21 A 1 ATOM 155 C CA . ASN A 1 21 ? 0.371 -0.718 -7.756 1.00 97.61 21 A 1 ATOM 156 C C . ASN A 1 21 ? 0.531 -1.985 -8.607 1.00 97.72 21 A 1 ATOM 157 O O . ASN A 1 21 ? 0.542 -1.910 -9.831 1.00 97.31 21 A 1 ATOM 158 C CB . ASN A 1 21 ? 1.678 -0.288 -7.072 1.00 97.05 21 A 1 ATOM 159 C CG . ASN A 1 21 ? 2.685 0.282 -8.051 1.00 92.80 21 A 1 ATOM 160 O OD1 . ASN A 1 21 ? 2.497 0.351 -9.246 1.00 83.60 21 A 1 ATOM 161 N ND2 . ASN A 1 21 ? 3.806 0.750 -7.555 1.00 84.06 21 A 1 ATOM 162 N N . VAL A 1 22 ? 0.564 -3.167 -7.974 1.00 98.22 22 A 1 ATOM 163 C CA . VAL A 1 22 ? 0.613 -4.455 -8.689 1.00 98.11 22 A 1 ATOM 164 C C . VAL A 1 22 ? -0.670 -4.680 -9.491 1.00 98.10 22 A 1 ATOM 165 O O . VAL A 1 22 ? -0.593 -5.042 -10.663 1.00 97.47 22 A 1 ATOM 166 C CB . VAL A 1 22 ? 0.869 -5.615 -7.706 1.00 97.65 22 A 1 ATOM 167 C CG1 . VAL A 1 22 ? 0.754 -6.987 -8.376 1.00 94.36 22 A 1 ATOM 168 C CG2 . VAL A 1 22 ? 2.280 -5.517 -7.118 1.00 94.04 22 A 1 ATOM 169 N N . GLY A 1 23 ? -1.835 -4.418 -8.898 1.00 98.07 23 A 1 ATOM 170 C CA . GLY A 1 23 ? -3.119 -4.536 -9.593 1.00 97.88 23 A 1 ATOM 171 C C . GLY A 1 23 ? -3.210 -3.610 -10.807 1.00 97.85 23 A 1 ATOM 172 O O . GLY A 1 23 ? -3.639 -4.042 -11.876 1.00 97.27 23 A 1 ATOM 173 N N . PHE A 1 24 ? -2.745 -2.370 -10.678 1.00 97.82 24 A 1 ATOM 174 C CA . PHE A 1 24 ? -2.677 -1.425 -11.793 1.00 97.53 24 A 1 ATOM 175 C C . PHE A 1 24 ? -1.699 -1.896 -12.877 1.00 97.69 24 A 1 ATOM 176 O O . PHE A 1 24 ? -2.049 -1.869 -14.050 1.00 97.22 24 A 1 ATOM 177 C CB . PHE A 1 24 ? -2.303 -0.042 -11.259 1.00 96.99 24 A 1 ATOM 178 C CG . PHE A 1 24 ? -2.335 1.032 -12.326 1.00 94.00 24 A 1 ATOM 179 C CD1 . PHE A 1 24 ? -1.150 1.434 -12.968 1.00 88.99 24 A 1 ATOM 180 C CD2 . PHE A 1 24 ? -3.564 1.600 -12.706 1.00 89.66 24 A 1 ATOM 181 C CE1 . PHE A 1 24 ? -1.193 2.399 -13.986 1.00 87.28 24 A 1 ATOM 182 C CE2 . PHE A 1 24 ? -3.607 2.565 -13.727 1.00 87.73 24 A 1 ATOM 183 C CZ . PHE A 1 24 ? -2.421 2.962 -14.372 1.00 87.66 24 A 1 ATOM 184 N N . CYS A 1 25 ? -0.534 -2.399 -12.491 1.00 97.77 25 A 1 ATOM 185 C CA . CYS A 1 25 ? 0.460 -2.903 -13.443 1.00 97.65 25 A 1 ATOM 186 C C . CYS A 1 25 ? -0.029 -4.133 -14.228 1.00 97.80 25 A 1 ATOM 187 O O . CYS A 1 25 ? 0.371 -4.324 -15.373 1.00 96.68 25 A 1 ATOM 188 C CB . CYS A 1 25 ? 1.743 -3.224 -12.663 1.00 96.74 25 A 1 ATOM 189 S SG . CYS A 1 25 ? 3.102 -3.610 -13.803 1.00 86.81 25 A 1 ATOM 190 N N . VAL A 1 26 ? -0.890 -4.971 -13.626 1.00 97.20 26 A 1 ATOM 191 C CA . VAL A 1 26 ? -1.475 -6.150 -14.298 1.00 97.18 26 A 1 ATOM 192 C C . VAL A 1 26 ? -2.661 -5.764 -15.189 1.00 97.15 26 A 1 ATOM 193 O O . VAL A 1 26 ? -2.934 -6.449 -16.174 1.00 96.26 26 A 1 ATOM 194 C CB . VAL A 1 26 ? -1.882 -7.204 -13.245 1.00 96.31 26 A 1 ATOM 195 C CG1 . VAL A 1 26 ? -2.646 -8.398 -13.830 1.00 91.64 26 A 1 ATOM 196 C CG2 . VAL A 1 26 ? -0.637 -7.783 -12.551 1.00 90.53 26 A 1 ATOM 197 N N . PHE A 1 27 ? -3.377 -4.692 -14.826 1.00 96.16 27 A 1 ATOM 198 C CA . PHE A 1 27 ? -4.565 -4.248 -15.557 1.00 95.25 27 A 1 ATOM 199 C C . PHE A 1 27 ? -4.242 -3.284 -16.709 1.00 95.54 27 A 1 ATOM 200 O O . PHE A 1 27 ? -4.995 -3.245 -17.683 1.00 94.23 27 A 1 ATOM 201 C CB . PHE A 1 27 ? -5.535 -3.609 -14.553 1.00 93.34 27 A 1 ATOM 202 C CG . PHE A 1 27 ? -6.857 -3.188 -15.160 1.00 88.65 27 A 1 ATOM 203 C CD1 . PHE A 1 27 ? -7.069 -1.849 -15.542 1.00 81.90 27 A 1 ATOM 204 C CD2 . PHE A 1 27 ? -7.857 -4.149 -15.400 1.00 81.46 27 A 1 ATOM 205 C CE1 . PHE A 1 27 ? -8.276 -1.471 -16.158 1.00 78.37 27 A 1 ATOM 206 C CE2 . PHE A 1 27 ? -9.066 -3.770 -16.019 1.00 77.61 27 A 1 ATOM 207 C CZ . PHE A 1 27 ? -9.277 -2.434 -16.399 1.00 78.15 27 A 1 ATOM 208 N N . ALA A 1 28 ? -3.172 -2.523 -16.598 1.00 94.67 28 A 1 ATOM 209 C CA . ALA A 1 28 ? -2.744 -1.539 -17.595 1.00 93.38 28 A 1 ATOM 210 C C . ALA A 1 28 ? -1.867 -2.172 -18.682 1.00 89.91 28 A 1 ATOM 211 O O . ALA A 1 28 ? -2.064 -1.802 -19.867 1.00 84.88 28 A 1 ATOM 212 C CB . ALA A 1 28 ? -2.019 -0.397 -16.870 1.00 89.36 28 A 1 ATOM 213 O OXT . ALA A 1 28 ? -0.998 -3.009 -18.325 1.00 77.45 28 A 1 #