# 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_spkb14439 # _entry.id spkb14439 # 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" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "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" "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 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" "C4 H9 N O3" 119.119 THR y THREONINE C[C@H]([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 GLU 2 1 n LYS 3 1 n SER 4 1 n THR 5 1 n MET 6 1 n SER 7 1 n ALA 8 1 n ILE 9 1 n LEU 10 1 n LEU 11 1 n VAL 12 1 n LEU 13 1 n TYR 14 1 n ILE 15 1 n PHE 16 1 n VAL 17 1 n LEU 18 1 n HIS 19 1 n LEU 20 1 n GLN 21 1 n TYR 22 1 n SER 23 1 n GLU 24 1 n VAL 25 1 n HIS 26 1 n SER 27 # _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 10:46:57)" _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 90.85 _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 81.70 1 1 A GLU 2 2 83.29 1 2 A LYS 3 2 86.61 1 3 A SER 4 2 92.30 1 4 A THR 5 2 93.27 1 5 A MET 6 2 88.78 1 6 A SER 7 2 94.82 1 7 A ALA 8 2 97.77 1 8 A ILE 9 2 96.30 1 9 A LEU 10 2 92.96 1 10 A LEU 11 2 95.08 1 11 A VAL 12 2 97.11 1 12 A LEU 13 2 93.39 1 13 A TYR 14 2 94.68 1 14 A ILE 15 2 96.43 1 15 A PHE 16 2 91.12 1 16 A VAL 17 2 97.04 1 17 A LEU 18 2 93.49 1 18 A HIS 19 2 87.51 1 19 A LEU 20 2 92.93 1 20 A GLN 21 2 89.55 1 21 A TYR 22 2 91.61 1 22 A SER 23 2 92.83 1 23 A GLU 24 2 86.43 1 24 A VAL 25 2 90.71 1 25 A HIS 26 2 82.24 1 26 A SER 27 2 80.81 1 27 # _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 GLU . 2 A 2 A 3 1 n LYS . 3 A 3 A 4 1 n SER . 4 A 4 A 5 1 n THR . 5 A 5 A 6 1 n MET . 6 A 6 A 7 1 n SER . 7 A 7 A 8 1 n ALA . 8 A 8 A 9 1 n ILE . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n LEU . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n TYR . 14 A 14 A 15 1 n ILE . 15 A 15 A 16 1 n PHE . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n LEU . 18 A 18 A 19 1 n HIS . 19 A 19 A 20 1 n LEU . 20 A 20 A 21 1 n GLN . 21 A 21 A 22 1 n TYR . 22 A 22 A 23 1 n SER . 23 A 23 A 24 1 n GLU . 24 A 24 A 25 1 n VAL . 25 A 25 A 26 1 n HIS . 26 A 26 A 27 1 n SER . 27 A 27 # _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 ? -20.385 -1.361 -0.907 1.00 88.55 1 A 1 ATOM 2 C CA . MET A 1 1 ? -19.214 -2.225 -0.641 1.00 91.03 1 A 1 ATOM 3 C C . MET A 1 1 ? -19.216 -2.615 0.820 1.00 91.42 1 A 1 ATOM 4 O O . MET A 1 1 ? -19.475 -1.754 1.665 1.00 86.81 1 A 1 ATOM 5 C CB . MET A 1 1 ? -17.890 -1.533 -0.986 1.00 84.94 1 A 1 ATOM 6 C CG . MET A 1 1 ? -17.424 -1.894 -2.387 1.00 76.20 1 A 1 ATOM 7 S SD . MET A 1 1 ? -16.126 -0.825 -3.058 1.00 70.76 1 A 1 ATOM 8 C CE . MET A 1 1 ? -14.718 -1.276 -2.032 1.00 63.92 1 A 1 ATOM 9 N N . GLU A 1 2 ? -18.958 -3.873 1.130 1.00 91.36 2 A 1 ATOM 10 C CA . GLU A 1 2 ? -18.819 -4.310 2.517 1.00 93.88 2 A 1 ATOM 11 C C . GLU A 1 2 ? -17.558 -3.699 3.139 1.00 94.26 2 A 1 ATOM 12 O O . GLU A 1 2 ? -16.557 -3.474 2.454 1.00 91.65 2 A 1 ATOM 13 C CB . GLU A 1 2 ? -18.774 -5.833 2.592 1.00 90.33 2 A 1 ATOM 14 C CG . GLU A 1 2 ? -20.101 -6.462 2.153 1.00 76.80 2 A 1 ATOM 15 C CD . GLU A 1 2 ? -20.101 -7.982 2.338 1.00 73.63 2 A 1 ATOM 16 O OE1 . GLU A 1 2 ? -21.214 -8.541 2.374 1.00 67.81 2 A 1 ATOM 17 O OE2 . GLU A 1 2 ? -18.988 -8.558 2.432 1.00 69.92 2 A 1 ATOM 18 N N . LYS A 1 3 ? -17.590 -3.449 4.450 1.00 95.23 3 A 1 ATOM 19 C CA . LYS A 1 3 ? -16.441 -2.899 5.188 1.00 96.52 3 A 1 ATOM 20 C C . LYS A 1 3 ? -15.181 -3.758 5.018 1.00 96.53 3 A 1 ATOM 21 O O . LYS A 1 3 ? -14.080 -3.219 4.910 1.00 95.26 3 A 1 ATOM 22 C CB . LYS A 1 3 ? -16.788 -2.769 6.676 1.00 95.36 3 A 1 ATOM 23 C CG . LYS A 1 3 ? -17.871 -1.715 6.956 1.00 84.61 3 A 1 ATOM 24 C CD . LYS A 1 3 ? -18.121 -1.604 8.463 1.00 80.61 3 A 1 ATOM 25 C CE . LYS A 1 3 ? -19.186 -0.551 8.754 1.00 70.95 3 A 1 ATOM 26 N NZ . LYS A 1 3 ? -19.464 -0.431 10.211 1.00 64.42 3 A 1 ATOM 27 N N . SER A 1 4 ? -15.356 -5.072 4.951 1.00 94.70 4 A 1 ATOM 28 C CA . SER A 1 4 ? -14.271 -6.034 4.736 1.00 95.96 4 A 1 ATOM 29 C C . SER A 1 4 ? -13.581 -5.824 3.384 1.00 96.45 4 A 1 ATOM 30 O O . SER A 1 4 ? -12.357 -5.749 3.326 1.00 94.66 4 A 1 ATOM 31 C CB . SER A 1 4 ? -14.829 -7.452 4.839 1.00 93.44 4 A 1 ATOM 32 O OG . SER A 1 4 ? -13.772 -8.382 4.708 1.00 78.61 4 A 1 ATOM 33 N N . THR A 1 5 ? -14.345 -5.638 2.315 1.00 95.79 5 A 1 ATOM 34 C CA . THR A 1 5 ? -13.804 -5.392 0.970 1.00 96.88 5 A 1 ATOM 35 C C . THR A 1 5 ? -13.035 -4.075 0.911 1.00 97.12 5 A 1 ATOM 36 O O . THR A 1 5 ? -11.943 -4.024 0.353 1.00 96.78 5 A 1 ATOM 37 C CB . THR A 1 5 ? -14.935 -5.371 -0.068 1.00 96.02 5 A 1 ATOM 38 O OG1 . THR A 1 5 ? -15.735 -6.526 0.059 1.00 86.26 5 A 1 ATOM 39 C CG2 . THR A 1 5 ? -14.411 -5.334 -1.503 1.00 84.01 5 A 1 ATOM 40 N N . MET A 1 6 ? -13.566 -3.012 1.517 1.00 96.28 6 A 1 ATOM 41 C CA . MET A 1 6 ? -12.883 -1.720 1.590 1.00 96.63 6 A 1 ATOM 42 C C . MET A 1 6 ? -11.567 -1.826 2.370 1.00 96.78 6 A 1 ATOM 43 O O . MET A 1 6 ? -10.546 -1.312 1.917 1.00 96.54 6 A 1 ATOM 44 C CB . MET A 1 6 ? -13.828 -0.688 2.203 1.00 95.90 6 A 1 ATOM 45 C CG . MET A 1 6 ? -13.228 0.717 2.165 1.00 87.44 6 A 1 ATOM 46 S SD . MET A 1 6 ? -14.368 1.983 2.760 1.00 76.02 6 A 1 ATOM 47 C CE . MET A 1 6 ? -13.307 3.434 2.582 1.00 64.69 6 A 1 ATOM 48 N N . SER A 1 7 ? -11.566 -2.533 3.489 1.00 96.51 7 A 1 ATOM 49 C CA . SER A 1 7 ? -10.361 -2.772 4.287 1.00 97.13 7 A 1 ATOM 50 C C . SER A 1 7 ? -9.304 -3.563 3.510 1.00 97.67 7 A 1 ATOM 51 O O . SER A 1 7 ? -8.128 -3.206 3.552 1.00 97.34 7 A 1 ATOM 52 C CB . SER A 1 7 ? -10.739 -3.517 5.565 1.00 96.07 7 A 1 ATOM 53 O OG . SER A 1 7 ? -9.613 -3.624 6.411 1.00 84.19 7 A 1 ATOM 54 N N . ALA A 1 8 ? -9.711 -4.586 2.769 1.00 97.41 8 A 1 ATOM 55 C CA . ALA A 1 8 ? -8.804 -5.372 1.936 1.00 97.89 8 A 1 ATOM 56 C C . ALA A 1 8 ? -8.163 -4.522 0.824 1.00 98.20 8 A 1 ATOM 57 O O . ALA A 1 8 ? -6.954 -4.597 0.622 1.00 97.86 8 A 1 ATOM 58 C CB . ALA A 1 8 ? -9.578 -6.567 1.363 1.00 97.49 8 A 1 ATOM 59 N N . ILE A 1 9 ? -8.944 -3.668 0.155 1.00 97.76 9 A 1 ATOM 60 C CA . ILE A 1 9 ? -8.431 -2.752 -0.872 1.00 97.80 9 A 1 ATOM 61 C C . ILE A 1 9 ? -7.418 -1.776 -0.266 1.00 97.92 9 A 1 ATOM 62 O O . ILE A 1 9 ? -6.335 -1.599 -0.823 1.00 97.76 9 A 1 ATOM 63 C CB . ILE A 1 9 ? -9.594 -2.015 -1.570 1.00 97.63 9 A 1 ATOM 64 C CG1 . ILE A 1 9 ? -10.410 -3.009 -2.428 1.00 95.95 9 A 1 ATOM 65 C CG2 . ILE A 1 9 ? -9.079 -0.862 -2.452 1.00 95.39 9 A 1 ATOM 66 C CD1 . ILE A 1 9 ? -11.759 -2.455 -2.887 1.00 90.17 9 A 1 ATOM 67 N N . LEU A 1 10 ? -7.733 -1.175 0.878 1.00 97.79 10 A 1 ATOM 68 C CA . LEU A 1 10 ? -6.823 -0.256 1.563 1.00 97.70 10 A 1 ATOM 69 C C . LEU A 1 10 ? -5.519 -0.943 1.977 1.00 97.81 10 A 1 ATOM 70 O O . LEU A 1 10 ? -4.452 -0.355 1.823 1.00 97.89 10 A 1 ATOM 71 C CB . LEU A 1 10 ? -7.525 0.346 2.788 1.00 97.37 10 A 1 ATOM 72 C CG . LEU A 1 10 ? -8.625 1.360 2.449 1.00 86.18 10 A 1 ATOM 73 C CD1 . LEU A 1 10 ? -9.358 1.751 3.731 1.00 82.64 10 A 1 ATOM 74 C CD2 . LEU A 1 10 ? -8.069 2.628 1.805 1.00 86.29 10 A 1 ATOM 75 N N . LEU A 1 11 ? -5.590 -2.182 2.445 1.00 97.92 11 A 1 ATOM 76 C CA . LEU A 1 11 ? -4.410 -2.968 2.798 1.00 97.89 11 A 1 ATOM 77 C C . LEU A 1 11 ? -3.526 -3.234 1.573 1.00 98.03 11 A 1 ATOM 78 O O . LEU A 1 11 ? -2.313 -3.043 1.641 1.00 97.93 11 A 1 ATOM 79 C CB . LEU A 1 11 ? -4.867 -4.277 3.467 1.00 97.64 11 A 1 ATOM 80 C CG . LEU A 1 11 ? -3.701 -5.192 3.893 1.00 93.24 11 A 1 ATOM 81 C CD1 . LEU A 1 11 ? -2.818 -4.543 4.958 1.00 88.53 11 A 1 ATOM 82 C CD2 . LEU A 1 11 ? -4.264 -6.498 4.454 1.00 89.44 11 A 1 ATOM 83 N N . VAL A 1 12 ? -4.115 -3.635 0.447 1.00 98.06 12 A 1 ATOM 84 C CA . VAL A 1 12 ? -3.379 -3.873 -0.804 1.00 98.01 12 A 1 ATOM 85 C C . VAL A 1 12 ? -2.724 -2.588 -1.307 1.00 98.11 12 A 1 ATOM 86 O O . VAL A 1 12 ? -1.543 -2.609 -1.660 1.00 97.76 12 A 1 ATOM 87 C CB . VAL A 1 12 ? -4.306 -4.484 -1.876 1.00 97.53 12 A 1 ATOM 88 C CG1 . VAL A 1 12 ? -3.644 -4.558 -3.259 1.00 95.21 12 A 1 ATOM 89 C CG2 . VAL A 1 12 ? -4.698 -5.918 -1.488 1.00 95.12 12 A 1 ATOM 90 N N . LEU A 1 13 ? -3.442 -1.466 -1.292 1.00 97.74 13 A 1 ATOM 91 C CA . LEU A 1 13 ? -2.892 -0.167 -1.683 1.00 97.55 13 A 1 ATOM 92 C C . LEU A 1 13 ? -1.745 0.259 -0.764 1.00 97.57 13 A 1 ATOM 93 O O . LEU A 1 13 ? -0.724 0.736 -1.251 1.00 97.33 13 A 1 ATOM 94 C CB . LEU A 1 13 ? -4.008 0.891 -1.667 1.00 97.13 13 A 1 ATOM 95 C CG . LEU A 1 13 ? -5.032 0.757 -2.803 1.00 88.34 13 A 1 ATOM 96 C CD1 . LEU A 1 13 ? -6.164 1.757 -2.577 1.00 84.42 13 A 1 ATOM 97 C CD2 . LEU A 1 13 ? -4.414 1.036 -4.177 1.00 87.04 13 A 1 ATOM 98 N N . TYR A 1 14 ? -1.882 0.056 0.538 1.00 98.01 14 A 1 ATOM 99 C CA . TYR A 1 14 ? -0.834 0.374 1.507 1.00 98.02 14 A 1 ATOM 100 C C . TYR A 1 14 ? 0.443 -0.437 1.252 1.00 98.02 14 A 1 ATOM 101 O O . TYR A 1 14 ? 1.530 0.140 1.166 1.00 97.82 14 A 1 ATOM 102 C CB . TYR A 1 14 ? -1.378 0.138 2.919 1.00 97.94 14 A 1 ATOM 103 C CG . TYR A 1 14 ? -0.359 0.425 3.998 1.00 96.13 14 A 1 ATOM 104 C CD1 . TYR A 1 14 ? 0.207 -0.625 4.745 1.00 92.95 14 A 1 ATOM 105 C CD2 . TYR A 1 14 ? 0.037 1.754 4.247 1.00 92.81 14 A 1 ATOM 106 C CE1 . TYR A 1 14 ? 1.161 -0.346 5.735 1.00 90.58 14 A 1 ATOM 107 C CE2 . TYR A 1 14 ? 0.997 2.035 5.232 1.00 91.67 14 A 1 ATOM 108 C CZ . TYR A 1 14 ? 1.558 0.981 5.974 1.00 91.89 14 A 1 ATOM 109 O OH . TYR A 1 14 ? 2.503 1.254 6.930 1.00 90.31 14 A 1 ATOM 110 N N . ILE A 1 15 ? 0.315 -1.745 1.061 1.00 98.18 15 A 1 ATOM 111 C CA . ILE A 1 15 ? 1.451 -2.618 0.733 1.00 98.01 15 A 1 ATOM 112 C C . ILE A 1 15 ? 2.086 -2.191 -0.596 1.00 97.94 15 A 1 ATOM 113 O O . ILE A 1 15 ? 3.312 -2.141 -0.700 1.00 97.30 15 A 1 ATOM 114 C CB . ILE A 1 15 ? 1.001 -4.093 0.701 1.00 97.76 15 A 1 ATOM 115 C CG1 . ILE A 1 15 ? 0.612 -4.564 2.122 1.00 96.10 15 A 1 ATOM 116 C CG2 . ILE A 1 15 ? 2.110 -5.003 0.135 1.00 95.47 15 A 1 ATOM 117 C CD1 . ILE A 1 15 ? -0.136 -5.897 2.145 1.00 90.68 15 A 1 ATOM 118 N N . PHE A 1 16 ? 1.278 -1.850 -1.600 1.00 97.51 16 A 1 ATOM 119 C CA . PHE A 1 16 ? 1.769 -1.397 -2.901 1.00 97.11 16 A 1 ATOM 120 C C . PHE A 1 16 ? 2.574 -0.098 -2.787 1.00 97.14 16 A 1 ATOM 121 O O . PHE A 1 16 ? 3.679 -0.020 -3.322 1.00 96.72 16 A 1 ATOM 122 C CB . PHE A 1 16 ? 0.578 -1.245 -3.851 1.00 96.85 16 A 1 ATOM 123 C CG . PHE A 1 16 ? 0.987 -0.842 -5.250 1.00 92.43 16 A 1 ATOM 124 C CD1 . PHE A 1 16 ? 0.752 0.463 -5.718 1.00 86.52 16 A 1 ATOM 125 C CD2 . PHE A 1 16 ? 1.620 -1.779 -6.089 1.00 86.93 16 A 1 ATOM 126 C CE1 . PHE A 1 16 ? 1.135 0.827 -7.017 1.00 83.81 16 A 1 ATOM 127 C CE2 . PHE A 1 16 ? 2.010 -1.414 -7.388 1.00 84.23 16 A 1 ATOM 128 C CZ . PHE A 1 16 ? 1.766 -0.110 -7.853 1.00 83.03 16 A 1 ATOM 129 N N . VAL A 1 17 ? 2.084 0.886 -2.044 1.00 98.19 17 A 1 ATOM 130 C CA . VAL A 1 17 ? 2.801 2.149 -1.806 1.00 97.99 17 A 1 ATOM 131 C C . VAL A 1 17 ? 4.110 1.905 -1.053 1.00 97.93 17 A 1 ATOM 132 O O . VAL A 1 17 ? 5.144 2.432 -1.461 1.00 97.42 17 A 1 ATOM 133 C CB . VAL A 1 17 ? 1.903 3.155 -1.062 1.00 97.62 17 A 1 ATOM 134 C CG1 . VAL A 1 17 ? 2.666 4.396 -0.595 1.00 95.01 17 A 1 ATOM 135 C CG2 . VAL A 1 17 ? 0.775 3.638 -1.982 1.00 95.12 17 A 1 ATOM 136 N N . LEU A 1 18 ? 4.102 1.085 -0.015 1.00 97.74 18 A 1 ATOM 137 C CA . LEU A 1 18 ? 5.325 0.724 0.704 1.00 97.38 18 A 1 ATOM 138 C C . LEU A 1 18 ? 6.333 0.028 -0.211 1.00 97.34 18 A 1 ATOM 139 O O . LEU A 1 18 ? 7.527 0.308 -0.137 1.00 96.96 18 A 1 ATOM 140 C CB . LEU A 1 18 ? 4.994 -0.207 1.880 1.00 97.07 18 A 1 ATOM 141 C CG . LEU A 1 18 ? 4.309 0.466 3.077 1.00 90.24 18 A 1 ATOM 142 C CD1 . LEU A 1 18 ? 4.046 -0.624 4.121 1.00 85.15 18 A 1 ATOM 143 C CD2 . LEU A 1 18 ? 5.168 1.557 3.718 1.00 86.07 18 A 1 ATOM 144 N N . HIS A 1 19 ? 5.866 -0.857 -1.083 1.00 97.28 19 A 1 ATOM 145 C CA . HIS A 1 19 ? 6.731 -1.550 -2.030 1.00 97.06 19 A 1 ATOM 146 C C . HIS A 1 19 ? 7.372 -0.579 -3.028 1.00 97.03 19 A 1 ATOM 147 O O . HIS A 1 19 ? 8.573 -0.672 -3.275 1.00 96.30 19 A 1 ATOM 148 C CB . HIS A 1 19 ? 5.934 -2.643 -2.743 1.00 96.51 19 A 1 ATOM 149 C CG . HIS A 1 19 ? 6.812 -3.498 -3.611 1.00 89.14 19 A 1 ATOM 150 N ND1 . HIS A 1 19 ? 7.837 -4.304 -3.167 1.00 72.69 19 A 1 ATOM 151 C CD2 . HIS A 1 19 ? 6.786 -3.607 -4.980 1.00 75.03 19 A 1 ATOM 152 C CE1 . HIS A 1 19 ? 8.408 -4.875 -4.244 1.00 75.49 19 A 1 ATOM 153 N NE2 . HIS A 1 19 ? 7.798 -4.484 -5.361 1.00 78.54 19 A 1 ATOM 154 N N . LEU A 1 20 ? 6.609 0.377 -3.554 1.00 97.92 20 A 1 ATOM 155 C CA . LEU A 1 20 ? 7.139 1.413 -4.445 1.00 97.53 20 A 1 ATOM 156 C C . LEU A 1 20 ? 8.179 2.287 -3.740 1.00 97.47 20 A 1 ATOM 157 O O . LEU A 1 20 ? 9.262 2.491 -4.285 1.00 96.99 20 A 1 ATOM 158 C CB . LEU A 1 20 ? 5.991 2.284 -4.982 1.00 97.12 20 A 1 ATOM 159 C CG . LEU A 1 20 ? 5.071 1.596 -5.999 1.00 88.57 20 A 1 ATOM 160 C CD1 . LEU A 1 20 ? 3.948 2.566 -6.363 1.00 83.44 20 A 1 ATOM 161 C CD2 . LEU A 1 20 ? 5.802 1.197 -7.283 1.00 84.41 20 A 1 ATOM 162 N N . GLN A 1 21 ? 7.894 2.743 -2.527 1.00 97.54 21 A 1 ATOM 163 C CA . GLN A 1 21 ? 8.834 3.543 -1.734 1.00 97.47 21 A 1 ATOM 164 C C . GLN A 1 21 ? 10.114 2.762 -1.429 1.00 97.30 21 A 1 ATOM 165 O O . GLN A 1 21 ? 11.218 3.288 -1.569 1.00 95.90 21 A 1 ATOM 166 C CB . GLN A 1 21 ? 8.164 3.971 -0.424 1.00 97.13 21 A 1 ATOM 167 C CG . GLN A 1 21 ? 7.099 5.052 -0.649 1.00 89.80 21 A 1 ATOM 168 C CD . GLN A 1 21 ? 6.370 5.435 0.636 1.00 83.68 21 A 1 ATOM 169 O OE1 . GLN A 1 21 ? 6.433 4.781 1.663 1.00 75.66 21 A 1 ATOM 170 N NE2 . GLN A 1 21 ? 5.640 6.530 0.625 1.00 71.47 21 A 1 ATOM 171 N N . TYR A 1 22 ? 9.976 1.495 -1.046 1.00 97.75 22 A 1 ATOM 172 C CA . TYR A 1 22 ? 11.132 0.637 -0.799 1.00 97.43 22 A 1 ATOM 173 C C . TYR A 1 22 ? 11.972 0.449 -2.065 1.00 97.10 22 A 1 ATOM 174 O O . TYR A 1 22 ? 13.194 0.575 -2.013 1.00 96.17 22 A 1 ATOM 175 C CB . TYR A 1 22 ? 10.649 -0.707 -0.242 1.00 96.74 22 A 1 ATOM 176 C CG . TYR A 1 22 ? 11.787 -1.614 0.161 1.00 92.55 22 A 1 ATOM 177 C CD1 . TYR A 1 22 ? 12.337 -2.526 -0.755 1.00 88.17 22 A 1 ATOM 178 C CD2 . TYR A 1 22 ? 12.334 -1.513 1.454 1.00 88.25 22 A 1 ATOM 179 C CE1 . TYR A 1 22 ? 13.429 -3.330 -0.388 1.00 87.09 22 A 1 ATOM 180 C CE2 . TYR A 1 22 ? 13.425 -2.311 1.829 1.00 87.97 22 A 1 ATOM 181 C CZ . TYR A 1 22 ? 13.971 -3.215 0.902 1.00 86.64 22 A 1 ATOM 182 O OH . TYR A 1 22 ? 15.050 -3.984 1.260 1.00 83.50 22 A 1 ATOM 183 N N . SER A 1 23 ? 11.328 0.204 -3.200 1.00 97.15 23 A 1 ATOM 184 C CA . SER A 1 23 ? 12.014 0.052 -4.481 1.00 96.50 23 A 1 ATOM 185 C C . SER A 1 23 ? 12.735 1.330 -4.904 1.00 96.16 23 A 1 ATOM 186 O O . SER A 1 23 ? 13.846 1.247 -5.413 1.00 94.36 23 A 1 ATOM 187 C CB . SER A 1 23 ? 11.009 -0.356 -5.555 1.00 94.94 23 A 1 ATOM 188 O OG . SER A 1 23 ? 11.692 -0.697 -6.749 1.00 77.84 23 A 1 ATOM 189 N N . GLU A 1 24 ? 12.143 2.494 -4.687 1.00 96.34 24 A 1 ATOM 190 C CA . GLU A 1 24 ? 12.741 3.791 -5.023 1.00 96.11 24 A 1 ATOM 191 C C . GLU A 1 24 ? 13.965 4.100 -4.152 1.00 95.40 24 A 1 ATOM 192 O O . GLU A 1 24 ? 14.984 4.561 -4.660 1.00 92.47 24 A 1 ATOM 193 C CB . GLU A 1 24 ? 11.655 4.871 -4.886 1.00 94.97 24 A 1 ATOM 194 C CG . GLU A 1 24 ? 12.115 6.250 -5.373 1.00 83.76 24 A 1 ATOM 195 C CD . GLU A 1 24 ? 11.007 7.316 -5.317 1.00 76.73 24 A 1 ATOM 196 O OE1 . GLU A 1 24 ? 11.263 8.445 -5.795 1.00 70.60 24 A 1 ATOM 197 O OE2 . GLU A 1 24 ? 9.905 7.028 -4.805 1.00 71.51 24 A 1 ATOM 198 N N . VAL A 1 25 ? 13.903 3.781 -2.858 1.00 95.23 25 A 1 ATOM 199 C CA . VAL A 1 25 ? 15.019 4.014 -1.923 1.00 95.09 25 A 1 ATOM 200 C C . VAL A 1 25 ? 16.189 3.054 -2.162 1.00 94.39 25 A 1 ATOM 201 O O . VAL A 1 25 ? 17.334 3.393 -1.857 1.00 91.81 25 A 1 ATOM 202 C CB . VAL A 1 25 ? 14.512 3.939 -0.470 1.00 93.21 25 A 1 ATOM 203 C CG1 . VAL A 1 25 ? 15.626 4.027 0.578 1.00 83.19 25 A 1 ATOM 204 C CG2 . VAL A 1 25 ? 13.551 5.097 -0.179 1.00 82.06 25 A 1 ATOM 205 N N . HIS A 1 26 ? 15.919 1.871 -2.685 1.00 93.32 26 A 1 ATOM 206 C CA . HIS A 1 26 ? 16.930 0.838 -2.925 1.00 92.35 26 A 1 ATOM 207 C C . HIS A 1 26 ? 17.307 0.695 -4.409 1.00 89.64 26 A 1 ATOM 208 O O . HIS A 1 26 ? 17.998 -0.266 -4.762 1.00 83.94 26 A 1 ATOM 209 C CB . HIS A 1 26 ? 16.473 -0.496 -2.313 1.00 89.92 26 A 1 ATOM 210 C CG . HIS A 1 26 ? 16.338 -0.471 -0.814 1.00 85.24 26 A 1 ATOM 211 N ND1 . HIS A 1 26 ? 15.311 0.104 -0.112 1.00 72.75 26 A 1 ATOM 212 C CD2 . HIS A 1 26 ? 17.198 -1.007 0.114 1.00 70.10 26 A 1 ATOM 213 C CE1 . HIS A 1 26 ? 15.545 -0.063 1.195 1.00 72.27 26 A 1 ATOM 214 N NE2 . HIS A 1 26 ? 16.684 -0.751 1.382 1.00 72.84 26 A 1 ATOM 215 N N . SER A 1 27 ? 16.874 1.599 -5.256 1.00 88.70 27 A 1 ATOM 216 C CA . SER A 1 27 ? 17.309 1.662 -6.663 1.00 89.25 27 A 1 ATOM 217 C C . SER A 1 27 ? 18.599 2.469 -6.802 1.00 84.39 27 A 1 ATOM 218 O O . SER A 1 27 ? 19.479 2.047 -7.586 1.00 76.88 27 A 1 ATOM 219 C CB . SER A 1 27 ? 16.201 2.252 -7.542 1.00 82.85 27 A 1 ATOM 220 O OG . SER A 1 27 ? 15.964 3.606 -7.222 1.00 72.41 27 A 1 ATOM 221 O OXT . SER A 1 27 ? 18.700 3.526 -6.158 1.00 71.20 27 A 1 #