# 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_spkb29232 # _entry.id spkb29232 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-PEPTIDE LINKING" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C2 H5 N O2" 75.067 GLY y GLYCINE C(C(=O)O)N ? "PEPTIDE LINKING" "C6 H10 N3 O2" 156.162 HIS y HISTIDINE c1c([nH+]c[nH]1)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" "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" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[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 LYS 2 1 n SER 3 1 n VAL 4 1 n ALA 5 1 n SER 6 1 n PRO 7 1 n LEU 8 1 n CYS 9 1 n GLN 10 1 n PHE 11 1 n HIS 12 1 n GLY 13 1 n VAL 14 1 n PHE 15 1 n CYS 16 1 n LEU 17 1 n TYR 18 1 n GLN 19 1 n CYS 20 1 n ARG 21 1 n GLN 22 1 n CYS 23 1 n LEU 24 1 n ALA 25 # _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 @ 2025-07-02 17:44:35)" _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 79.73 _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 61.09 1 1 A LYS 2 2 59.01 1 2 A SER 3 2 65.81 1 3 A VAL 4 2 68.40 1 4 A ALA 5 2 71.42 1 5 A SER 6 2 73.57 1 6 A PRO 7 2 75.75 1 7 A LEU 8 2 78.47 1 8 A CYS 9 2 82.83 1 9 A GLN 10 2 79.73 1 10 A PHE 11 2 83.98 1 11 A HIS 12 2 81.34 1 12 A GLY 13 2 89.58 1 13 A VAL 14 2 88.46 1 14 A PHE 15 2 87.23 1 15 A CYS 16 2 86.42 1 16 A LEU 17 2 86.81 1 17 A TYR 18 2 85.16 1 18 A GLN 19 2 81.90 1 19 A CYS 20 2 84.06 1 20 A ARG 21 2 81.82 1 21 A GLN 22 2 85.51 1 22 A CYS 23 2 84.25 1 23 A LEU 24 2 85.26 1 24 A ALA 25 2 79.05 1 25 # _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 SER . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n ALA . 5 A 5 A 6 1 n SER . 6 A 6 A 7 1 n PRO . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n CYS . 9 A 9 A 10 1 n GLN . 10 A 10 A 11 1 n PHE . 11 A 11 A 12 1 n HIS . 12 A 12 A 13 1 n GLY . 13 A 13 A 14 1 n VAL . 14 A 14 A 15 1 n PHE . 15 A 15 A 16 1 n CYS . 16 A 16 A 17 1 n LEU . 17 A 17 A 18 1 n TYR . 18 A 18 A 19 1 n GLN . 19 A 19 A 20 1 n CYS . 20 A 20 A 21 1 n ARG . 21 A 21 A 22 1 n GLN . 22 A 22 A 23 1 n CYS . 23 A 23 A 24 1 n LEU . 24 A 24 A 25 1 n ALA . 25 A 25 # _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 ? -8.231 14.302 15.725 1.00 60.75 1 A 1 ATOM 2 C CA . MET A 1 1 ? -6.772 14.411 15.994 1.00 65.40 1 A 1 ATOM 3 C C . MET A 1 1 ? -6.047 13.157 15.504 1.00 68.84 1 A 1 ATOM 4 O O . MET A 1 1 ? -5.931 12.184 16.220 1.00 63.80 1 A 1 ATOM 5 C CB . MET A 1 1 ? -6.572 14.554 17.496 1.00 61.59 1 A 1 ATOM 6 C CG . MET A 1 1 ? -5.180 15.086 17.787 1.00 60.80 1 A 1 ATOM 7 S SD . MET A 1 1 ? -4.878 15.107 19.542 1.00 57.25 1 A 1 ATOM 8 C CE . MET A 1 1 ? -3.247 15.816 19.549 1.00 50.29 1 A 1 ATOM 9 N N . LYS A 1 2 ? -5.590 13.215 14.295 1.00 59.10 2 A 1 ATOM 10 C CA . LYS A 1 2 ? -4.869 12.049 13.761 1.00 65.63 2 A 1 ATOM 11 C C . LYS A 1 2 ? -3.666 12.517 12.939 1.00 67.44 2 A 1 ATOM 12 O O . LYS A 1 2 ? -3.718 13.536 12.266 1.00 62.91 2 A 1 ATOM 13 C CB . LYS A 1 2 ? -5.823 11.219 12.905 1.00 62.54 2 A 1 ATOM 14 C CG . LYS A 1 2 ? -5.520 9.749 13.157 1.00 58.02 2 A 1 ATOM 15 C CD . LYS A 1 2 ? -6.643 8.833 12.803 1.00 55.48 2 A 1 ATOM 16 C CE . LYS A 1 2 ? -6.227 7.458 13.277 1.00 52.39 2 A 1 ATOM 17 N NZ . LYS A 1 2 ? -7.036 6.427 12.677 1.00 47.61 2 A 1 ATOM 18 N N . SER A 1 3 ? -2.614 11.781 13.015 1.00 66.52 3 A 1 ATOM 19 C CA . SER A 1 3 ? -1.397 12.152 12.281 1.00 68.38 3 A 1 ATOM 20 C C . SER A 1 3 ? -1.442 11.594 10.863 1.00 70.26 3 A 1 ATOM 21 O O . SER A 1 3 ? -1.671 10.413 10.663 1.00 67.30 3 A 1 ATOM 22 C CB . SER A 1 3 ? -0.187 11.589 13.015 1.00 64.52 3 A 1 ATOM 23 O OG . SER A 1 3 ? 0.723 12.620 13.302 1.00 57.87 3 A 1 ATOM 24 N N . VAL A 1 4 ? -1.238 12.452 9.901 1.00 71.24 4 A 1 ATOM 25 C CA . VAL A 1 4 ? -1.270 12.020 8.496 1.00 71.71 4 A 1 ATOM 26 C C . VAL A 1 4 ? -0.021 11.184 8.209 1.00 73.36 4 A 1 ATOM 27 O O . VAL A 1 4 ? 1.084 11.568 8.563 1.00 69.16 4 A 1 ATOM 28 C CB . VAL A 1 4 ? -1.299 13.244 7.577 1.00 68.22 4 A 1 ATOM 29 C CG1 . VAL A 1 4 ? -1.424 12.798 6.127 1.00 60.36 4 A 1 ATOM 30 C CG2 . VAL A 1 4 ? -2.488 14.130 7.947 1.00 64.78 4 A 1 ATOM 31 N N . ALA A 1 5 ? -0.217 10.063 7.584 1.00 71.90 5 A 1 ATOM 32 C CA . ALA A 1 5 ? 0.920 9.179 7.273 1.00 72.38 5 A 1 ATOM 33 C C . ALA A 1 5 ? 1.924 9.915 6.387 1.00 74.11 5 A 1 ATOM 34 O O . ALA A 1 5 ? 1.548 10.636 5.471 1.00 69.93 5 A 1 ATOM 35 C CB . ALA A 1 5 ? 0.397 7.942 6.564 1.00 68.80 5 A 1 ATOM 36 N N . SER A 1 6 ? 3.167 9.726 6.669 1.00 74.71 6 A 1 ATOM 37 C CA . SER A 1 6 ? 4.216 10.401 5.888 1.00 75.86 6 A 1 ATOM 38 C C . SER A 1 6 ? 4.092 10.018 4.412 1.00 77.50 6 A 1 ATOM 39 O O . SER A 1 6 ? 3.733 8.897 4.094 1.00 75.54 6 A 1 ATOM 40 C CB . SER A 1 6 ? 5.579 9.968 6.416 1.00 72.33 6 A 1 ATOM 41 O OG . SER A 1 6 ? 5.657 10.209 7.801 1.00 65.50 6 A 1 ATOM 42 N N . PRO A 1 7 ? 4.391 10.945 3.540 1.00 74.84 7 A 1 ATOM 43 C CA . PRO A 1 7 ? 4.286 10.687 2.097 1.00 77.28 7 A 1 ATOM 44 C C . PRO A 1 7 ? 5.404 9.748 1.636 1.00 79.85 7 A 1 ATOM 45 O O . PRO A 1 7 ? 6.300 10.133 0.893 1.00 76.34 7 A 1 ATOM 46 C CB . PRO A 1 7 ? 4.445 12.083 1.479 1.00 74.57 7 A 1 ATOM 47 C CG . PRO A 1 7 ? 5.223 12.862 2.491 1.00 72.30 7 A 1 ATOM 48 C CD . PRO A 1 7 ? 4.848 12.301 3.843 1.00 75.05 7 A 1 ATOM 49 N N . LEU A 1 8 ? 5.347 8.545 2.103 1.00 81.35 8 A 1 ATOM 50 C CA . LEU A 1 8 ? 6.379 7.562 1.751 1.00 82.30 8 A 1 ATOM 51 C C . LEU A 1 8 ? 5.795 6.466 0.869 1.00 83.62 8 A 1 ATOM 52 O O . LEU A 1 8 ? 6.513 5.781 0.160 1.00 81.67 8 A 1 ATOM 53 C CB . LEU A 1 8 ? 6.920 6.957 3.050 1.00 81.12 8 A 1 ATOM 54 C CG . LEU A 1 8 ? 8.364 6.502 2.888 1.00 74.34 8 A 1 ATOM 55 C CD1 . LEU A 1 8 ? 9.304 7.660 3.230 1.00 71.99 8 A 1 ATOM 56 C CD2 . LEU A 1 8 ? 8.637 5.326 3.820 1.00 71.36 8 A 1 ATOM 57 N N . CYS A 1 9 ? 4.486 6.315 0.928 1.00 84.53 9 A 1 ATOM 58 C CA . CYS A 1 9 ? 3.827 5.268 0.144 1.00 84.44 9 A 1 ATOM 59 C C . CYS A 1 9 ? 2.942 5.888 -0.937 1.00 85.69 9 A 1 ATOM 60 O O . CYS A 1 9 ? 1.866 6.383 -0.650 1.00 83.27 9 A 1 ATOM 61 C CB . CYS A 1 9 ? 3.008 4.433 1.114 1.00 82.14 9 A 1 ATOM 62 S SG . CYS A 1 9 ? 3.828 2.848 1.407 1.00 76.93 9 A 1 ATOM 63 N N . GLN A 1 10 ? 3.400 5.874 -2.152 1.00 84.68 10 A 1 ATOM 64 C CA . GLN A 1 10 ? 2.635 6.486 -3.254 1.00 85.69 10 A 1 ATOM 65 C C . GLN A 1 10 ? 2.069 5.424 -4.195 1.00 86.20 10 A 1 ATOM 66 O O . GLN A 1 10 ? 1.943 5.653 -5.386 1.00 84.56 10 A 1 ATOM 67 C CB . GLN A 1 10 ? 3.561 7.433 -4.023 1.00 84.81 10 A 1 ATOM 68 C CG . GLN A 1 10 ? 3.245 8.880 -3.650 1.00 77.12 10 A 1 ATOM 69 C CD . GLN A 1 10 ? 4.186 9.825 -4.369 1.00 75.65 10 A 1 ATOM 70 O OE1 . GLN A 1 10 ? 5.382 9.647 -4.369 1.00 71.63 10 A 1 ATOM 71 N NE2 . GLN A 1 10 ? 3.657 10.838 -5.011 1.00 67.19 10 A 1 ATOM 72 N N . PHE A 1 11 ? 1.715 4.304 -3.658 1.00 87.68 11 A 1 ATOM 73 C CA . PHE A 1 11 ? 1.122 3.223 -4.465 1.00 87.81 11 A 1 ATOM 74 C C . PHE A 1 11 ? 1.955 2.924 -5.708 1.00 88.97 11 A 1 ATOM 75 O O . PHE A 1 11 ? 1.837 3.587 -6.725 1.00 87.87 11 A 1 ATOM 76 C CB . PHE A 1 11 ? -0.283 3.649 -4.894 1.00 87.35 11 A 1 ATOM 77 C CG . PHE A 1 11 ? -1.272 3.513 -3.771 1.00 83.75 11 A 1 ATOM 78 C CD1 . PHE A 1 11 ? -1.706 4.630 -3.076 1.00 81.88 11 A 1 ATOM 79 C CD2 . PHE A 1 11 ? -1.774 2.266 -3.432 1.00 81.75 11 A 1 ATOM 80 C CE1 . PHE A 1 11 ? -2.631 4.503 -2.048 1.00 79.62 11 A 1 ATOM 81 C CE2 . PHE A 1 11 ? -2.698 2.129 -2.402 1.00 78.71 11 A 1 ATOM 82 C CZ . PHE A 1 11 ? -3.130 3.255 -1.708 1.00 78.40 11 A 1 ATOM 83 N N . HIS A 1 12 ? 2.766 1.937 -5.606 1.00 86.10 12 A 1 ATOM 84 C CA . HIS A 1 12 ? 3.579 1.563 -6.775 1.00 86.47 12 A 1 ATOM 85 C C . HIS A 1 12 ? 2.763 0.638 -7.682 1.00 87.20 12 A 1 ATOM 86 O O . HIS A 1 12 ? 2.967 0.577 -8.880 1.00 84.86 12 A 1 ATOM 87 C CB . HIS A 1 12 ? 4.834 0.840 -6.296 1.00 86.92 12 A 1 ATOM 88 C CG . HIS A 1 12 ? 5.851 0.781 -7.400 1.00 80.85 12 A 1 ATOM 89 N ND1 . HIS A 1 12 ? 6.053 -0.321 -8.183 1.00 73.66 12 A 1 ATOM 90 C CD2 . HIS A 1 12 ? 6.726 1.726 -7.846 1.00 75.77 12 A 1 ATOM 91 C CE1 . HIS A 1 12 ? 7.017 -0.025 -9.071 1.00 74.89 12 A 1 ATOM 92 N NE2 . HIS A 1 12 ? 7.447 1.205 -8.891 1.00 76.69 12 A 1 ATOM 93 N N . GLY A 1 13 ? 1.837 -0.082 -7.093 1.00 89.03 13 A 1 ATOM 94 C CA . GLY A 1 13 ? 0.985 -0.990 -7.863 1.00 89.23 13 A 1 ATOM 95 C C . GLY A 1 13 ? -0.476 -0.605 -7.736 1.00 90.74 13 A 1 ATOM 96 O O . GLY A 1 13 ? -0.855 0.527 -7.992 1.00 89.32 13 A 1 ATOM 97 N N . VAL A 1 14 ? -1.290 -1.535 -7.325 1.00 90.07 14 A 1 ATOM 98 C CA . VAL A 1 14 ? -2.730 -1.279 -7.165 1.00 90.54 14 A 1 ATOM 99 C C . VAL A 1 14 ? -3.158 -1.539 -5.721 1.00 91.14 14 A 1 ATOM 100 O O . VAL A 1 14 ? -3.949 -0.801 -5.155 1.00 89.97 14 A 1 ATOM 101 C CB . VAL A 1 14 ? -3.530 -2.189 -8.109 1.00 89.66 14 A 1 ATOM 102 C CG1 . VAL A 1 14 ? -5.001 -1.798 -8.071 1.00 83.68 14 A 1 ATOM 103 C CG2 . VAL A 1 14 ? -2.995 -2.045 -9.531 1.00 84.18 14 A 1 ATOM 104 N N . PHE A 1 15 ? -2.645 -2.579 -5.129 1.00 89.63 15 A 1 ATOM 105 C CA . PHE A 1 15 ? -3.010 -2.913 -3.745 1.00 89.49 15 A 1 ATOM 106 C C . PHE A 1 15 ? -1.811 -2.753 -2.823 1.00 90.29 15 A 1 ATOM 107 O O . PHE A 1 15 ? -0.701 -3.123 -3.166 1.00 89.15 15 A 1 ATOM 108 C CB . PHE A 1 15 ? -3.495 -4.358 -3.705 1.00 89.64 15 A 1 ATOM 109 C CG . PHE A 1 15 ? -4.816 -4.502 -4.420 1.00 87.02 15 A 1 ATOM 110 C CD1 . PHE A 1 15 ? -5.996 -4.111 -3.802 1.00 85.50 15 A 1 ATOM 111 C CD2 . PHE A 1 15 ? -4.864 -5.033 -5.708 1.00 85.65 15 A 1 ATOM 112 C CE1 . PHE A 1 15 ? -7.216 -4.248 -4.465 1.00 84.41 15 A 1 ATOM 113 C CE2 . PHE A 1 15 ? -6.084 -5.171 -6.376 1.00 83.83 15 A 1 ATOM 114 C CZ . PHE A 1 15 ? -7.260 -4.778 -5.752 1.00 84.91 15 A 1 ATOM 115 N N . CYS A 1 16 ? -2.053 -2.212 -1.659 1.00 88.10 16 A 1 ATOM 116 C CA . CYS A 1 16 ? -0.963 -2.044 -0.688 1.00 88.09 16 A 1 ATOM 117 C C . CYS A 1 16 ? -1.415 -2.575 0.672 1.00 88.27 16 A 1 ATOM 118 O O . CYS A 1 16 ? -2.398 -2.113 1.231 1.00 86.05 16 A 1 ATOM 119 C CB . CYS A 1 16 ? -0.617 -0.562 -0.591 1.00 86.10 16 A 1 ATOM 120 S SG . CYS A 1 16 ? 0.195 0.040 -2.105 1.00 81.93 16 A 1 ATOM 121 N N . LEU A 1 17 ? -0.695 -3.523 1.183 1.00 88.31 17 A 1 ATOM 122 C CA . LEU A 1 17 ? -1.040 -4.120 2.480 1.00 89.12 17 A 1 ATOM 123 C C . LEU A 1 17 ? -0.235 -3.477 3.605 1.00 90.02 17 A 1 ATOM 124 O O . LEU A 1 17 ? 0.809 -2.880 3.370 1.00 89.88 17 A 1 ATOM 125 C CB . LEU A 1 17 ? -0.750 -5.616 2.403 1.00 88.96 17 A 1 ATOM 126 C CG . LEU A 1 17 ? -1.803 -6.352 1.575 1.00 83.72 17 A 1 ATOM 127 C CD1 . LEU A 1 17 ? -1.177 -7.557 0.888 1.00 81.79 17 A 1 ATOM 128 C CD2 . LEU A 1 17 ? -2.939 -6.811 2.487 1.00 82.70 17 A 1 ATOM 129 N N . TYR A 1 18 ? -0.735 -3.630 4.810 1.00 87.40 18 A 1 ATOM 130 C CA . TYR A 1 18 ? -0.063 -3.065 5.996 1.00 87.56 18 A 1 ATOM 131 C C . TYR A 1 18 ? 0.169 -1.564 5.834 1.00 88.44 18 A 1 ATOM 132 O O . TYR A 1 18 ? 1.287 -1.084 5.922 1.00 87.76 18 A 1 ATOM 133 C CB . TYR A 1 18 ? 1.285 -3.775 6.181 1.00 88.19 18 A 1 ATOM 134 C CG . TYR A 1 18 ? 1.084 -5.147 6.776 1.00 85.24 18 A 1 ATOM 135 C CD1 . TYR A 1 18 ? 1.277 -6.281 6.007 1.00 83.80 18 A 1 ATOM 136 C CD2 . TYR A 1 18 ? 0.712 -5.290 8.115 1.00 84.19 18 A 1 ATOM 137 C CE1 . TYR A 1 18 ? 1.102 -7.546 6.565 1.00 82.42 18 A 1 ATOM 138 C CE2 . TYR A 1 18 ? 0.531 -6.552 8.675 1.00 83.14 18 A 1 ATOM 139 C CZ . TYR A 1 18 ? 0.729 -7.680 7.898 1.00 83.75 18 A 1 ATOM 140 O OH . TYR A 1 18 ? 0.555 -8.925 8.446 1.00 80.05 18 A 1 ATOM 141 N N . GLN A 1 19 ? -0.902 -0.845 5.622 1.00 87.82 19 A 1 ATOM 142 C CA . GLN A 1 19 ? -0.810 0.624 5.478 1.00 87.05 19 A 1 ATOM 143 C C . GLN A 1 19 ? 0.411 1.022 4.645 1.00 87.09 19 A 1 ATOM 144 O O . GLN A 1 19 ? 1.325 1.683 5.111 1.00 84.99 19 A 1 ATOM 145 C CB . GLN A 1 19 ? -0.718 1.227 6.883 1.00 86.14 19 A 1 ATOM 146 C CG . GLN A 1 19 ? -2.104 1.286 7.514 1.00 79.82 19 A 1 ATOM 147 C CD . GLN A 1 19 ? -2.026 1.907 8.888 1.00 78.46 19 A 1 ATOM 148 O OE1 . GLN A 1 19 ? -1.256 1.487 9.720 1.00 75.00 19 A 1 ATOM 149 N NE2 . GLN A 1 19 ? -2.822 2.924 9.150 1.00 70.74 19 A 1 ATOM 150 N N . CYS A 1 20 ? 0.385 0.619 3.431 1.00 85.45 20 A 1 ATOM 151 C CA . CYS A 1 20 ? 1.483 0.932 2.500 1.00 85.20 20 A 1 ATOM 152 C C . CYS A 1 20 ? 2.726 0.099 2.785 1.00 85.60 20 A 1 ATOM 153 O O . CYS A 1 20 ? 3.820 0.618 2.937 1.00 83.82 20 A 1 ATOM 154 C CB . CYS A 1 20 ? 1.818 2.412 2.609 1.00 83.89 20 A 1 ATOM 155 S SG . CYS A 1 20 ? 2.781 2.849 1.154 1.00 80.39 20 A 1 ATOM 156 N N . ARG A 1 21 ? 2.556 -1.194 2.857 1.00 87.40 21 A 1 ATOM 157 C CA . ARG A 1 21 ? 3.704 -2.103 3.044 1.00 88.42 21 A 1 ATOM 158 C C . ARG A 1 21 ? 3.496 -3.280 2.104 1.00 89.00 21 A 1 ATOM 159 O O . ARG A 1 21 ? 2.611 -4.086 2.307 1.00 88.37 21 A 1 ATOM 160 C CB . ARG A 1 21 ? 3.745 -2.571 4.488 1.00 88.77 21 A 1 ATOM 161 C CG . ARG A 1 21 ? 5.026 -2.040 5.144 1.00 83.41 21 A 1 ATOM 162 C CD . ARG A 1 21 ? 5.110 -2.467 6.562 1.00 81.81 21 A 1 ATOM 163 N NE . ARG A 1 21 ? 6.089 -1.671 7.323 1.00 78.07 21 A 1 ATOM 164 C CZ . ARG A 1 21 ? 7.366 -1.549 7.023 1.00 74.76 21 A 1 ATOM 165 N NH1 . ARG A 1 21 ? 7.858 -1.771 5.822 1.00 71.03 21 A 1 ATOM 166 N NH2 . ARG A 1 21 ? 8.177 -1.215 7.980 1.00 68.94 21 A 1 ATOM 167 N N . GLN A 1 22 ? 4.282 -3.335 1.082 1.00 90.51 22 A 1 ATOM 168 C CA . GLN A 1 22 ? 4.165 -4.415 0.087 1.00 90.66 22 A 1 ATOM 169 C C . GLN A 1 22 ? 2.980 -4.116 -0.841 1.00 90.81 22 A 1 ATOM 170 O O . GLN A 1 22 ? 1.856 -4.511 -0.592 1.00 88.38 22 A 1 ATOM 171 C CB . GLN A 1 22 ? 3.937 -5.735 0.820 1.00 89.90 22 A 1 ATOM 172 C CG . GLN A 1 22 ? 4.329 -6.903 -0.082 1.00 83.69 22 A 1 ATOM 173 C CD . GLN A 1 22 ? 4.081 -8.220 0.618 1.00 82.16 22 A 1 ATOM 174 O OE1 . GLN A 1 22 ? 3.402 -8.297 1.622 1.00 78.41 22 A 1 ATOM 175 N NE2 . GLN A 1 22 ? 4.634 -9.290 0.095 1.00 75.06 22 A 1 ATOM 176 N N . CYS A 1 23 ? 3.247 -3.393 -1.888 1.00 86.65 23 A 1 ATOM 177 C CA . CYS A 1 23 ? 2.180 -3.052 -2.841 1.00 85.76 23 A 1 ATOM 178 C C . CYS A 1 23 ? 2.226 -4.000 -4.040 1.00 85.71 23 A 1 ATOM 179 O O . CYS A 1 23 ? 3.258 -4.163 -4.678 1.00 82.76 23 A 1 ATOM 180 C CB . CYS A 1 23 ? 2.380 -1.609 -3.305 1.00 84.67 23 A 1 ATOM 181 S SG . CYS A 1 23 ? 2.185 -0.442 -1.922 1.00 79.96 23 A 1 ATOM 182 N N . LEU A 1 24 ? 1.103 -4.591 -4.328 1.00 87.72 24 A 1 ATOM 183 C CA . LEU A 1 24 ? 1.031 -5.529 -5.460 1.00 87.83 24 A 1 ATOM 184 C C . LEU A 1 24 ? 0.600 -4.793 -6.721 1.00 88.15 24 A 1 ATOM 185 O O . LEU A 1 24 ? -0.285 -3.948 -6.689 1.00 87.11 24 A 1 ATOM 186 C CB . LEU A 1 24 ? 0.026 -6.627 -5.109 1.00 87.70 24 A 1 ATOM 187 C CG . LEU A 1 24 ? 0.619 -7.629 -4.112 1.00 83.20 24 A 1 ATOM 188 C CD1 . LEU A 1 24 ? -0.504 -8.340 -3.361 1.00 80.49 24 A 1 ATOM 189 C CD2 . LEU A 1 24 ? 1.463 -8.664 -4.854 1.00 79.85 24 A 1 ATOM 190 N N . ALA A 1 25 ? 1.231 -5.124 -7.792 1.00 81.16 25 A 1 ATOM 191 C CA . ALA A 1 25 ? 0.898 -4.459 -9.052 1.00 82.87 25 A 1 ATOM 192 C C . ALA A 1 25 ? -0.186 -5.236 -9.798 1.00 81.00 25 A 1 ATOM 193 O O . ALA A 1 25 ? -0.151 -6.477 -9.762 1.00 77.75 25 A 1 ATOM 194 C CB . ALA A 1 25 ? 2.154 -4.354 -9.904 1.00 79.33 25 A 1 ATOM 195 O OXT . ALA A 1 25 ? -1.034 -4.597 -10.422 1.00 72.18 25 A 1 #