# 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_spkb07334 # _entry.id spkb07334 # 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" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[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 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" "C9 H11 N O3" 181.189 TYR y TYROSINE c1cc(ccc1C[C@@H](C(=O)O)N)O ? "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 ASP 2 1 n ILE 3 1 n ASP 4 1 n LEU 5 1 n LEU 6 1 n TRP 7 1 n SER 8 1 n PHE 9 1 n GLY 10 1 n GLY 11 1 n TRP 12 1 n PHE 13 1 n PHE 14 1 n ILE 15 1 n LEU 16 1 n PHE 17 1 n PRO 18 1 n GLU 19 1 n THR 20 1 n ILE 21 1 n ASN 22 1 n TYR 23 1 n CYS 24 1 n MET 25 1 n ALA 26 # _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 14:13:03)" _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 80.43 _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 71.05 1 1 A ASP 2 2 75.90 1 2 A ILE 3 2 80.96 1 3 A ASP 4 2 82.73 1 4 A LEU 5 2 83.48 1 5 A LEU 6 2 81.69 1 6 A TRP 7 2 76.41 1 7 A SER 8 2 83.70 1 8 A PHE 9 2 77.11 1 9 A GLY 10 2 82.30 1 10 A GLY 11 2 83.66 1 11 A TRP 12 2 81.65 1 12 A PHE 13 2 80.68 1 13 A PHE 14 2 79.26 1 14 A ILE 15 2 84.99 1 15 A LEU 16 2 84.41 1 16 A PHE 17 2 83.18 1 17 A PRO 18 2 87.79 1 18 A GLU 19 2 80.96 1 19 A THR 20 2 83.42 1 20 A ILE 21 2 81.15 1 21 A ASN 22 2 79.36 1 22 A TYR 23 2 77.93 1 23 A CYS 24 2 81.89 1 24 A MET 25 2 76.88 1 25 A ALA 26 2 76.54 1 26 # _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 ASP . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n ASP . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n TRP . 7 A 7 A 8 1 n SER . 8 A 8 A 9 1 n PHE . 9 A 9 A 10 1 n GLY . 10 A 10 A 11 1 n GLY . 11 A 11 A 12 1 n TRP . 12 A 12 A 13 1 n PHE . 13 A 13 A 14 1 n PHE . 14 A 14 A 15 1 n ILE . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n PHE . 17 A 17 A 18 1 n PRO . 18 A 18 A 19 1 n GLU . 19 A 19 A 20 1 n THR . 20 A 20 A 21 1 n ILE . 21 A 21 A 22 1 n ASN . 22 A 22 A 23 1 n TYR . 23 A 23 A 24 1 n CYS . 24 A 24 A 25 1 n MET . 25 A 25 A 26 1 n ALA . 26 A 26 # _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 ? -17.150 -0.107 -0.581 1.00 76.04 1 A 1 ATOM 2 C CA . MET A 1 1 ? -15.876 -0.538 -1.201 1.00 79.54 1 A 1 ATOM 3 C C . MET A 1 1 ? -15.507 -1.854 -0.539 1.00 81.09 1 A 1 ATOM 4 O O . MET A 1 1 ? -15.455 -1.881 0.689 1.00 76.08 1 A 1 ATOM 5 C CB . MET A 1 1 ? -14.799 0.544 -1.010 1.00 73.00 1 A 1 ATOM 6 C CG . MET A 1 1 ? -13.637 0.436 -2.006 1.00 65.78 1 A 1 ATOM 7 S SD . MET A 1 1 ? -12.585 1.923 -1.963 1.00 60.90 1 A 1 ATOM 8 C CE . MET A 1 1 ? -11.408 1.543 -3.282 1.00 55.93 1 A 1 ATOM 9 N N . ASP A 1 2 ? -15.372 -2.925 -1.298 1.00 79.37 2 A 1 ATOM 10 C CA . ASP A 1 2 ? -15.110 -4.257 -0.741 1.00 83.82 2 A 1 ATOM 11 C C . ASP A 1 2 ? -13.719 -4.310 -0.098 1.00 84.40 2 A 1 ATOM 12 O O . ASP A 1 2 ? -12.774 -3.690 -0.597 1.00 82.18 2 A 1 ATOM 13 C CB . ASP A 1 2 ? -15.270 -5.328 -1.828 1.00 78.11 2 A 1 ATOM 14 C CG . ASP A 1 2 ? -16.484 -6.203 -1.531 1.00 68.76 2 A 1 ATOM 15 O OD1 . ASP A 1 2 ? -16.411 -6.924 -0.518 1.00 65.71 2 A 1 ATOM 16 O OD2 . ASP A 1 2 ? -17.484 -6.067 -2.271 1.00 64.86 2 A 1 ATOM 17 N N . ILE A 1 3 ? -13.592 -5.035 1.015 1.00 86.39 3 A 1 ATOM 18 C CA . ILE A 1 3 ? -12.323 -5.199 1.751 1.00 87.07 3 A 1 ATOM 19 C C . ILE A 1 3 ? -11.276 -5.861 0.847 1.00 86.91 3 A 1 ATOM 20 O O . ILE A 1 3 ? -10.111 -5.460 0.860 1.00 84.92 3 A 1 ATOM 21 C CB . ILE A 1 3 ? -12.572 -6.007 3.046 1.00 85.03 3 A 1 ATOM 22 C CG1 . ILE A 1 3 ? -13.449 -5.183 4.020 1.00 76.91 3 A 1 ATOM 23 C CG2 . ILE A 1 3 ? -11.248 -6.402 3.721 1.00 72.54 3 A 1 ATOM 24 C CD1 . ILE A 1 3 ? -14.000 -5.997 5.202 1.00 67.91 3 A 1 ATOM 25 N N . ASP A 1 4 ? -11.697 -6.800 0.003 1.00 85.95 4 A 1 ATOM 26 C CA . ASP A 1 4 ? -10.826 -7.476 -0.967 1.00 87.93 4 A 1 ATOM 27 C C . ASP A 1 4 ? -10.237 -6.504 -1.996 1.00 87.75 4 A 1 ATOM 28 O O . ASP A 1 4 ? -9.074 -6.620 -2.387 1.00 85.89 4 A 1 ATOM 29 C CB . ASP A 1 4 ? -11.638 -8.558 -1.683 1.00 86.10 4 A 1 ATOM 30 C CG . ASP A 1 4 ? -12.077 -9.655 -0.722 1.00 79.80 4 A 1 ATOM 31 O OD1 . ASP A 1 4 ? -11.183 -10.222 -0.053 1.00 73.87 4 A 1 ATOM 32 O OD2 . ASP A 1 4 ? -13.296 -9.901 -0.644 1.00 74.59 4 A 1 ATOM 33 N N . LEU A 1 5 ? -11.013 -5.506 -2.393 1.00 89.82 5 A 1 ATOM 34 C CA . LEU A 1 5 ? -10.587 -4.480 -3.344 1.00 89.06 5 A 1 ATOM 35 C C . LEU A 1 5 ? -9.575 -3.529 -2.696 1.00 88.51 5 A 1 ATOM 36 O O . LEU A 1 5 ? -8.575 -3.171 -3.316 1.00 86.43 5 A 1 ATOM 37 C CB . LEU A 1 5 ? -11.852 -3.775 -3.874 1.00 86.87 5 A 1 ATOM 38 C CG . LEU A 1 5 ? -11.786 -3.459 -5.375 1.00 79.58 5 A 1 ATOM 39 C CD1 . LEU A 1 5 ? -13.197 -3.438 -5.966 1.00 73.77 5 A 1 ATOM 40 C CD2 . LEU A 1 5 ? -11.143 -2.108 -5.646 1.00 73.84 5 A 1 ATOM 41 N N . LEU A 1 6 ? -9.777 -3.181 -1.427 1.00 86.79 6 A 1 ATOM 42 C CA . LEU A 1 6 ? -8.836 -2.380 -0.639 1.00 86.23 6 A 1 ATOM 43 C C . LEU A 1 6 ? -7.521 -3.134 -0.407 1.00 86.30 6 A 1 ATOM 44 O O . LEU A 1 6 ? -6.446 -2.555 -0.536 1.00 85.59 6 A 1 ATOM 45 C CB . LEU A 1 6 ? -9.507 -2.009 0.693 1.00 84.44 6 A 1 ATOM 46 C CG . LEU A 1 6 ? -8.702 -0.987 1.515 1.00 77.52 6 A 1 ATOM 47 C CD1 . LEU A 1 6 ? -8.768 0.409 0.889 1.00 73.04 6 A 1 ATOM 48 C CD2 . LEU A 1 6 ? -9.271 -0.902 2.932 1.00 73.58 6 A 1 ATOM 49 N N . TRP A 1 7 ? -7.586 -4.430 -0.116 1.00 84.85 7 A 1 ATOM 50 C CA . TRP A 1 7 ? -6.407 -5.280 0.081 1.00 84.34 7 A 1 ATOM 51 C C . TRP A 1 7 ? -5.600 -5.418 -1.212 1.00 85.08 7 A 1 ATOM 52 O O . TRP A 1 7 ? -4.380 -5.250 -1.206 1.00 83.06 7 A 1 ATOM 53 C CB . TRP A 1 7 ? -6.848 -6.654 0.593 1.00 83.30 7 A 1 ATOM 54 C CG . TRP A 1 7 ? -5.746 -7.482 1.179 1.00 79.17 7 A 1 ATOM 55 C CD1 . TRP A 1 7 ? -4.603 -7.862 0.557 1.00 74.23 7 A 1 ATOM 56 C CD2 . TRP A 1 7 ? -5.648 -8.022 2.530 1.00 75.82 7 A 1 ATOM 57 N NE1 . TRP A 1 7 ? -3.802 -8.580 1.425 1.00 71.14 7 A 1 ATOM 58 C CE2 . TRP A 1 7 ? -4.404 -8.712 2.658 1.00 73.73 7 A 1 ATOM 59 C CE3 . TRP A 1 7 ? -6.488 -7.994 3.662 1.00 69.38 7 A 1 ATOM 60 C CZ2 . TRP A 1 7 ? -4.012 -9.338 3.851 1.00 70.16 7 A 1 ATOM 61 C CZ3 . TRP A 1 7 ? -6.106 -8.622 4.857 1.00 68.08 7 A 1 ATOM 62 C CH2 . TRP A 1 7 ? -4.871 -9.289 4.955 1.00 67.43 7 A 1 ATOM 63 N N . SER A 1 8 ? -6.276 -5.658 -2.321 1.00 86.65 8 A 1 ATOM 64 C CA . SER A 1 8 ? -5.642 -5.728 -3.636 1.00 86.44 8 A 1 ATOM 65 C C . SER A 1 8 ? -4.956 -4.408 -3.983 1.00 86.53 8 A 1 ATOM 66 O O . SER A 1 8 ? -3.777 -4.398 -4.327 1.00 84.60 8 A 1 ATOM 67 C CB . SER A 1 8 ? -6.688 -6.104 -4.687 1.00 83.88 8 A 1 ATOM 68 O OG . SER A 1 8 ? -6.050 -6.344 -5.924 1.00 74.13 8 A 1 ATOM 69 N N . PHE A 1 9 ? -5.634 -3.283 -3.790 1.00 84.18 9 A 1 ATOM 70 C CA . PHE A 1 9 ? -5.070 -1.953 -4.022 1.00 84.35 9 A 1 ATOM 71 C C . PHE A 1 9 ? -3.865 -1.682 -3.111 1.00 85.83 9 A 1 ATOM 72 O O . PHE A 1 9 ? -2.848 -1.172 -3.578 1.00 84.15 9 A 1 ATOM 73 C CB . PHE A 1 9 ? -6.164 -0.903 -3.819 1.00 82.54 9 A 1 ATOM 74 C CG . PHE A 1 9 ? -5.696 0.498 -4.137 1.00 77.51 9 A 1 ATOM 75 C CD1 . PHE A 1 9 ? -5.256 1.354 -3.114 1.00 73.89 9 A 1 ATOM 76 C CD2 . PHE A 1 9 ? -5.663 0.935 -5.468 1.00 72.83 9 A 1 ATOM 77 C CE1 . PHE A 1 9 ? -4.787 2.642 -3.419 1.00 68.64 9 A 1 ATOM 78 C CE2 . PHE A 1 9 ? -5.190 2.219 -5.778 1.00 67.62 9 A 1 ATOM 79 C CZ . PHE A 1 9 ? -4.753 3.072 -4.751 1.00 66.70 9 A 1 ATOM 80 N N . GLY A 1 10 ? -3.938 -2.067 -1.836 1.00 83.05 10 A 1 ATOM 81 C CA . GLY A 1 10 ? -2.829 -1.944 -0.894 1.00 82.37 10 A 1 ATOM 82 C C . GLY A 1 10 ? -1.586 -2.710 -1.351 1.00 83.44 10 A 1 ATOM 83 O O . GLY A 1 10 ? -0.493 -2.154 -1.346 1.00 80.35 10 A 1 ATOM 84 N N . GLY A 1 11 ? -1.743 -3.944 -1.830 1.00 83.26 11 A 1 ATOM 85 C CA . GLY A 1 11 ? -0.630 -4.726 -2.380 1.00 83.56 11 A 1 ATOM 86 C C . GLY A 1 11 ? 0.049 -4.041 -3.568 1.00 85.16 11 A 1 ATOM 87 O O . GLY A 1 11 ? 1.274 -3.928 -3.599 1.00 82.64 11 A 1 ATOM 88 N N . TRP A 1 12 ? -0.740 -3.523 -4.504 1.00 86.28 12 A 1 ATOM 89 C CA . TRP A 1 12 ? -0.216 -2.759 -5.646 1.00 87.20 12 A 1 ATOM 90 C C . TRP A 1 12 ? 0.488 -1.472 -5.212 1.00 87.99 12 A 1 ATOM 91 O O . TRP A 1 12 ? 1.519 -1.115 -5.781 1.00 86.40 12 A 1 ATOM 92 C CB . TRP A 1 12 ? -1.352 -2.446 -6.619 1.00 86.07 12 A 1 ATOM 93 C CG . TRP A 1 12 ? -1.713 -3.585 -7.511 1.00 83.97 12 A 1 ATOM 94 C CD1 . TRP A 1 12 ? -2.565 -4.586 -7.214 1.00 79.80 12 A 1 ATOM 95 C CD2 . TRP A 1 12 ? -1.218 -3.864 -8.852 1.00 82.15 12 A 1 ATOM 96 N NE1 . TRP A 1 12 ? -2.625 -5.476 -8.273 1.00 77.46 12 A 1 ATOM 97 C CE2 . TRP A 1 12 ? -1.820 -5.071 -9.303 1.00 80.17 12 A 1 ATOM 98 C CE3 . TRP A 1 12 ? -0.329 -3.211 -9.723 1.00 77.32 12 A 1 ATOM 99 C CZ2 . TRP A 1 12 ? -1.545 -5.609 -10.572 1.00 78.28 12 A 1 ATOM 100 C CZ3 . TRP A 1 12 ? -0.052 -3.744 -10.995 1.00 75.58 12 A 1 ATOM 101 C CH2 . TRP A 1 12 ? -0.657 -4.937 -11.415 1.00 74.49 12 A 1 ATOM 102 N N . PHE A 1 13 ? -0.015 -0.806 -4.176 1.00 85.64 13 A 1 ATOM 103 C CA . PHE A 1 13 ? 0.570 0.419 -3.638 1.00 85.69 13 A 1 ATOM 104 C C . PHE A 1 13 ? 1.996 0.186 -3.113 1.00 86.47 13 A 1 ATOM 105 O O . PHE A 1 13 ? 2.895 0.961 -3.428 1.00 85.55 13 A 1 ATOM 106 C CB . PHE A 1 13 ? -0.349 0.969 -2.555 1.00 84.07 13 A 1 ATOM 107 C CG . PHE A 1 13 ? 0.097 2.308 -2.022 1.00 81.28 13 A 1 ATOM 108 C CD1 . PHE A 1 13 ? 0.839 2.384 -0.833 1.00 78.25 13 A 1 ATOM 109 C CD2 . PHE A 1 13 ? -0.220 3.478 -2.728 1.00 77.88 13 A 1 ATOM 110 C CE1 . PHE A 1 13 ? 1.259 3.630 -0.350 1.00 74.50 13 A 1 ATOM 111 C CE2 . PHE A 1 13 ? 0.200 4.725 -2.246 1.00 73.88 13 A 1 ATOM 112 C CZ . PHE A 1 13 ? 0.940 4.804 -1.056 1.00 74.30 13 A 1 ATOM 113 N N . PHE A 1 14 ? 2.248 -0.913 -2.386 1.00 84.79 14 A 1 ATOM 114 C CA . PHE A 1 14 ? 3.591 -1.254 -1.903 1.00 84.53 14 A 1 ATOM 115 C C . PHE A 1 14 ? 4.555 -1.638 -3.031 1.00 85.68 14 A 1 ATOM 116 O O . PHE A 1 14 ? 5.757 -1.420 -2.905 1.00 84.39 14 A 1 ATOM 117 C CB . PHE A 1 14 ? 3.506 -2.390 -0.882 1.00 82.49 14 A 1 ATOM 118 C CG . PHE A 1 14 ? 2.830 -2.000 0.415 1.00 79.61 14 A 1 ATOM 119 C CD1 . PHE A 1 14 ? 3.401 -1.018 1.235 1.00 76.37 14 A 1 ATOM 120 C CD2 . PHE A 1 14 ? 1.629 -2.611 0.800 1.00 76.36 14 A 1 ATOM 121 C CE1 . PHE A 1 14 ? 2.775 -0.634 2.427 1.00 72.87 14 A 1 ATOM 122 C CE2 . PHE A 1 14 ? 0.999 -2.231 1.991 1.00 72.78 14 A 1 ATOM 123 C CZ . PHE A 1 14 ? 1.572 -1.240 2.803 1.00 72.03 14 A 1 ATOM 124 N N . ILE A 1 15 ? 4.053 -2.186 -4.141 1.00 86.94 15 A 1 ATOM 125 C CA . ILE A 1 15 ? 4.874 -2.496 -5.319 1.00 87.18 15 A 1 ATOM 126 C C . ILE A 1 15 ? 5.286 -1.209 -6.043 1.00 87.78 15 A 1 ATOM 127 O O . ILE A 1 15 ? 6.439 -1.077 -6.454 1.00 86.78 15 A 1 ATOM 128 C CB . ILE A 1 15 ? 4.125 -3.466 -6.259 1.00 86.98 15 A 1 ATOM 129 C CG1 . ILE A 1 15 ? 3.931 -4.834 -5.563 1.00 84.04 15 A 1 ATOM 130 C CG2 . ILE A 1 15 ? 4.888 -3.654 -7.585 1.00 82.55 15 A 1 ATOM 131 C CD1 . ILE A 1 15 ? 2.950 -5.758 -6.287 1.00 77.66 15 A 1 ATOM 132 N N . LEU A 1 16 ? 4.358 -0.264 -6.180 1.00 86.96 16 A 1 ATOM 133 C CA . LEU A 1 16 ? 4.593 1.000 -6.884 1.00 87.35 16 A 1 ATOM 134 C C . LEU A 1 16 ? 5.400 1.993 -6.040 1.00 87.71 16 A 1 ATOM 135 O O . LEU A 1 16 ? 6.181 2.766 -6.589 1.00 86.64 16 A 1 ATOM 136 C CB . LEU A 1 16 ? 3.241 1.604 -7.288 1.00 86.66 16 A 1 ATOM 137 C CG . LEU A 1 16 ? 2.492 0.812 -8.370 1.00 82.09 16 A 1 ATOM 138 C CD1 . LEU A 1 16 ? 1.094 1.398 -8.554 1.00 78.81 16 A 1 ATOM 139 C CD2 . LEU A 1 16 ? 3.209 0.856 -9.718 1.00 79.09 16 A 1 ATOM 140 N N . PHE A 1 17 ? 5.233 1.970 -4.712 1.00 87.03 17 A 1 ATOM 141 C CA . PHE A 1 17 ? 5.857 2.904 -3.780 1.00 86.90 17 A 1 ATOM 142 C C . PHE A 1 17 ? 6.569 2.151 -2.646 1.00 87.43 17 A 1 ATOM 143 O O . PHE A 1 17 ? 6.113 2.185 -1.503 1.00 86.38 17 A 1 ATOM 144 C CB . PHE A 1 17 ? 4.798 3.879 -3.263 1.00 86.06 17 A 1 ATOM 145 C CG . PHE A 1 17 ? 4.092 4.650 -4.355 1.00 84.07 17 A 1 ATOM 146 C CD1 . PHE A 1 17 ? 4.728 5.732 -4.976 1.00 80.33 17 A 1 ATOM 147 C CD2 . PHE A 1 17 ? 2.814 4.259 -4.770 1.00 80.43 17 A 1 ATOM 148 C CE1 . PHE A 1 17 ? 4.087 6.432 -6.006 1.00 78.97 17 A 1 ATOM 149 C CE2 . PHE A 1 17 ? 2.165 4.952 -5.803 1.00 79.07 17 A 1 ATOM 150 C CZ . PHE A 1 17 ? 2.803 6.041 -6.419 1.00 78.36 17 A 1 ATOM 151 N N . PRO A 1 18 ? 7.708 1.477 -2.918 1.00 88.92 18 A 1 ATOM 152 C CA . PRO A 1 18 ? 8.425 0.684 -1.916 1.00 88.72 18 A 1 ATOM 153 C C . PRO A 1 18 ? 8.907 1.527 -0.731 1.00 88.59 18 A 1 ATOM 154 O O . PRO A 1 18 ? 9.032 1.018 0.380 1.00 85.12 18 A 1 ATOM 155 C CB . PRO A 1 18 ? 9.588 0.041 -2.678 1.00 87.21 18 A 1 ATOM 156 C CG . PRO A 1 18 ? 9.822 0.975 -3.858 1.00 86.57 18 A 1 ATOM 157 C CD . PRO A 1 18 ? 8.423 1.465 -4.187 1.00 89.37 18 A 1 ATOM 158 N N . GLU A 1 19 ? 9.119 2.827 -0.921 1.00 87.10 19 A 1 ATOM 159 C CA . GLU A 1 19 ? 9.490 3.766 0.146 1.00 86.73 19 A 1 ATOM 160 C C . GLU A 1 19 ? 8.435 3.849 1.252 1.00 87.25 19 A 1 ATOM 161 O O . GLU A 1 19 ? 8.774 4.074 2.415 1.00 85.04 19 A 1 ATOM 162 C CB . GLU A 1 19 ? 9.707 5.156 -0.458 1.00 85.29 19 A 1 ATOM 163 C CG . GLU A 1 19 ? 10.847 5.170 -1.482 1.00 79.68 19 A 1 ATOM 164 C CD . GLU A 1 19 ? 11.114 6.556 -2.068 1.00 75.05 19 A 1 ATOM 165 O OE1 . GLU A 1 19 ? 12.034 6.648 -2.912 1.00 70.67 19 A 1 ATOM 166 O OE2 . GLU A 1 19 ? 10.405 7.522 -1.698 1.00 71.85 19 A 1 ATOM 167 N N . THR A 1 20 ? 7.167 3.607 0.931 1.00 87.25 20 A 1 ATOM 168 C CA . THR A 1 20 ? 6.079 3.654 1.913 1.00 86.45 20 A 1 ATOM 169 C C . THR A 1 20 ? 6.145 2.504 2.915 1.00 86.48 20 A 1 ATOM 170 O O . THR A 1 20 ? 5.660 2.659 4.031 1.00 84.92 20 A 1 ATOM 171 C CB . THR A 1 20 ? 4.702 3.671 1.252 1.00 84.88 20 A 1 ATOM 172 O OG1 . THR A 1 20 ? 4.444 2.484 0.554 1.00 77.78 20 A 1 ATOM 173 C CG2 . THR A 1 20 ? 4.565 4.852 0.298 1.00 76.18 20 A 1 ATOM 174 N N . ILE A 1 21 ? 6.809 1.400 2.581 1.00 86.24 21 A 1 ATOM 175 C CA . ILE A 1 21 ? 7.020 0.268 3.490 1.00 84.94 21 A 1 ATOM 176 C C . ILE A 1 21 ? 7.798 0.730 4.722 1.00 84.53 21 A 1 ATOM 177 O O . ILE A 1 21 ? 7.467 0.349 5.844 1.00 83.34 21 A 1 ATOM 178 C CB . ILE A 1 21 ? 7.754 -0.882 2.769 1.00 83.66 21 A 1 ATOM 179 C CG1 . ILE A 1 21 ? 6.916 -1.402 1.576 1.00 78.62 21 A 1 ATOM 180 C CG2 . ILE A 1 21 ? 8.063 -2.029 3.747 1.00 76.56 21 A 1 ATOM 181 C CD1 . ILE A 1 21 ? 7.644 -2.428 0.704 1.00 71.28 21 A 1 ATOM 182 N N . ASN A 1 22 ? 8.789 1.602 4.544 1.00 84.66 22 A 1 ATOM 183 C CA . ASN A 1 22 ? 9.587 2.127 5.646 1.00 84.35 22 A 1 ATOM 184 C C . ASN A 1 22 ? 8.740 2.962 6.614 1.00 84.22 22 A 1 ATOM 185 O O . ASN A 1 22 ? 8.926 2.879 7.822 1.00 83.54 22 A 1 ATOM 186 C CB . ASN A 1 22 ? 10.745 2.940 5.056 1.00 82.61 22 A 1 ATOM 187 C CG . ASN A 1 22 ? 11.836 3.197 6.071 1.00 75.45 22 A 1 ATOM 188 O OD1 . ASN A 1 22 ? 12.119 2.408 6.948 1.00 70.08 22 A 1 ATOM 189 N ND2 . ASN A 1 22 ? 12.520 4.310 5.960 1.00 70.00 22 A 1 ATOM 190 N N . TYR A 1 23 ? 7.777 3.718 6.098 1.00 85.64 23 A 1 ATOM 191 C CA . TYR A 1 23 ? 6.844 4.489 6.928 1.00 85.43 23 A 1 ATOM 192 C C . TYR A 1 23 ? 5.822 3.602 7.647 1.00 85.51 23 A 1 ATOM 193 O O . TYR A 1 23 ? 5.402 3.934 8.751 1.00 82.87 23 A 1 ATOM 194 C CB . TYR A 1 23 ? 6.123 5.530 6.071 1.00 84.78 23 A 1 ATOM 195 C CG . TYR A 1 23 ? 7.038 6.598 5.512 1.00 79.06 23 A 1 ATOM 196 C CD1 . TYR A 1 23 ? 7.471 7.651 6.338 1.00 75.90 23 A 1 ATOM 197 C CD2 . TYR A 1 23 ? 7.458 6.543 4.176 1.00 74.34 23 A 1 ATOM 198 C CE1 . TYR A 1 23 ? 8.324 8.643 5.829 1.00 71.98 23 A 1 ATOM 199 C CE2 . TYR A 1 23 ? 8.316 7.529 3.656 1.00 71.70 23 A 1 ATOM 200 C CZ . TYR A 1 23 ? 8.748 8.581 4.486 1.00 69.84 23 A 1 ATOM 201 O OH . TYR A 1 23 ? 9.581 9.542 3.985 1.00 68.12 23 A 1 ATOM 202 N N . CYS A 1 24 ? 5.443 2.464 7.058 1.00 85.51 24 A 1 ATOM 203 C CA . CYS A 1 24 ? 4.513 1.524 7.687 1.00 84.23 24 A 1 ATOM 204 C C . CYS A 1 24 ? 5.178 0.673 8.779 1.00 84.24 24 A 1 ATOM 205 O O . CYS A 1 24 ? 4.474 0.108 9.611 1.00 81.83 24 A 1 ATOM 206 C CB . CYS A 1 24 ? 3.900 0.623 6.605 1.00 81.56 24 A 1 ATOM 207 S SG . CYS A 1 24 ? 2.819 1.579 5.502 1.00 73.98 24 A 1 ATOM 208 N N . MET A 1 25 ? 6.505 0.535 8.759 1.00 82.90 25 A 1 ATOM 209 C CA . MET A 1 25 ? 7.268 -0.253 9.736 1.00 83.18 25 A 1 ATOM 210 C C . MET A 1 25 ? 7.827 0.582 10.900 1.00 82.65 25 A 1 ATOM 211 O O . MET A 1 25 ? 8.301 -0.009 11.873 1.00 78.89 25 A 1 ATOM 212 C CB . MET A 1 25 ? 8.407 -0.996 9.021 1.00 80.73 25 A 1 ATOM 213 C CG . MET A 1 25 ? 7.893 -2.150 8.154 1.00 75.22 25 A 1 ATOM 214 S SD . MET A 1 25 ? 9.231 -3.188 7.489 1.00 68.79 25 A 1 ATOM 215 C CE . MET A 1 25 ? 8.245 -4.486 6.711 1.00 62.70 25 A 1 ATOM 216 N N . ALA A 1 26 ? 7.787 1.913 10.811 1.00 82.12 26 A 1 ATOM 217 C CA . ALA A 1 26 ? 8.260 2.833 11.848 1.00 82.07 26 A 1 ATOM 218 C C . ALA A 1 26 ? 7.172 3.128 12.887 1.00 78.82 26 A 1 ATOM 219 O O . ALA A 1 26 ? 7.522 3.194 14.088 1.00 73.64 26 A 1 ATOM 220 C CB . ALA A 1 26 ? 8.750 4.116 11.167 1.00 75.55 26 A 1 ATOM 221 O OXT . ALA A 1 26 ? 6.002 3.303 12.473 1.00 67.02 26 A 1 #