# 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_anhur # _entry.id anhur # 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" "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" "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" "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 ALA 2 1 n ILE 3 1 n VAL 4 1 n TRP 5 1 n LEU 6 1 n LYS 7 1 n LEU 8 1 n GLY 9 1 n CYS 10 1 n ARG 11 1 n CYS 12 1 n TRP 13 1 n CYS 14 1 n PHE 15 1 n TYR 16 1 n VAL 17 1 n GLY 18 1 n LYS 19 1 n ARG 20 1 n THR 21 1 n PRO 22 1 n PRO 23 1 n PRO 24 1 n ARG 25 1 n SER 26 1 n THR 27 1 n ARG 28 1 n GLY 29 1 n VAL 30 1 n LEU 31 1 n MET 32 1 n ALA 33 1 n THR 34 1 n GLY 35 1 n SER 36 1 n TYR 37 # _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 (3.0.1 @ 2025-04-07 01:32:05)" _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 56.73 _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 55.85 1 1 A ALA 2 2 66.43 1 2 A ILE 3 2 62.75 1 3 A VAL 4 2 63.82 1 4 A TRP 5 2 53.69 1 5 A LEU 6 2 64.33 1 6 A LYS 7 2 57.80 1 7 A LEU 8 2 64.07 1 8 A GLY 9 2 68.11 1 9 A CYS 10 2 60.15 1 10 A ARG 11 2 57.79 1 11 A CYS 12 2 61.71 1 12 A TRP 13 2 54.98 1 13 A CYS 14 2 65.19 1 14 A PHE 15 2 60.50 1 15 A TYR 16 2 59.53 1 16 A VAL 17 2 67.92 1 17 A GLY 18 2 68.34 1 18 A LYS 19 2 57.99 1 19 A ARG 20 2 59.04 1 20 A THR 21 2 63.00 1 21 A PRO 22 2 64.11 1 22 A PRO 23 2 63.17 1 23 A PRO 24 2 62.79 1 24 A ARG 25 2 55.74 1 25 A SER 26 2 55.32 1 26 A THR 27 2 54.55 1 27 A ARG 28 2 51.68 1 28 A GLY 29 2 53.04 1 29 A VAL 30 2 49.39 1 30 A LEU 31 2 48.92 1 31 A MET 32 2 45.60 1 32 A ALA 33 2 50.42 1 33 A THR 34 2 48.55 1 34 A GLY 35 2 47.02 1 35 A SER 36 2 42.62 1 36 A TYR 37 2 36.79 1 37 # _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 ALA . 2 A 2 A 3 1 n ILE . 3 A 3 A 4 1 n VAL . 4 A 4 A 5 1 n TRP . 5 A 5 A 6 1 n LEU . 6 A 6 A 7 1 n LYS . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n GLY . 9 A 9 A 10 1 n CYS . 10 A 10 A 11 1 n ARG . 11 A 11 A 12 1 n CYS . 12 A 12 A 13 1 n TRP . 13 A 13 A 14 1 n CYS . 14 A 14 A 15 1 n PHE . 15 A 15 A 16 1 n TYR . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n GLY . 18 A 18 A 19 1 n LYS . 19 A 19 A 20 1 n ARG . 20 A 20 A 21 1 n THR . 21 A 21 A 22 1 n PRO . 22 A 22 A 23 1 n PRO . 23 A 23 A 24 1 n PRO . 24 A 24 A 25 1 n ARG . 25 A 25 A 26 1 n SER . 26 A 26 A 27 1 n THR . 27 A 27 A 28 1 n ARG . 28 A 28 A 29 1 n GLY . 29 A 29 A 30 1 n VAL . 30 A 30 A 31 1 n LEU . 31 A 31 A 32 1 n MET . 32 A 32 A 33 1 n ALA . 33 A 33 A 34 1 n THR . 34 A 34 A 35 1 n GLY . 35 A 35 A 36 1 n SER . 36 A 36 A 37 1 n TYR . 37 A 37 # _software.classification other _software.date ? _software.description "Structure prediction" _software.name AlphaFold _software.pdbx_ordinal 1 _software.type package _software.version "AlphaFold-beta-20231127 (fa08f1a239cfd4fd49a5c37bef32bd41139da97e359ba389d3209450484ef018)" # _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 ? -4.827 3.955 -11.480 1.00 58.06 1 A 1 ATOM 2 C CA . MET A 1 1 ? -3.951 4.013 -10.292 1.00 61.53 1 A 1 ATOM 3 C C . MET A 1 1 ? -4.214 2.768 -9.470 1.00 61.22 1 A 1 ATOM 4 O O . MET A 1 1 ? -5.380 2.439 -9.274 1.00 58.52 1 A 1 ATOM 5 C CB . MET A 1 1 ? -4.227 5.269 -9.454 1.00 58.68 1 A 1 ATOM 6 C CG . MET A 1 1 ? -3.678 6.526 -10.142 1.00 52.95 1 A 1 ATOM 7 S SD . MET A 1 1 ? -3.993 8.019 -9.181 1.00 49.67 1 A 1 ATOM 8 C CE . MET A 1 1 ? -2.861 9.175 -10.002 1.00 46.19 1 A 1 ATOM 9 N N . ALA A 1 2 ? -3.178 2.048 -9.066 1.00 65.45 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -3.309 0.817 -8.285 1.00 67.58 2 A 1 ATOM 11 C C . ALA A 1 2 ? -2.329 0.844 -7.104 1.00 67.02 2 A 1 ATOM 12 O O . ALA A 1 2 ? -1.214 1.361 -7.228 1.00 65.86 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -3.086 -0.401 -9.195 1.00 66.24 2 A 1 ATOM 14 N N . ILE A 1 3 ? -2.760 0.314 -5.981 1.00 65.45 3 A 1 ATOM 15 C CA . ILE A 1 3 ? -1.944 0.144 -4.777 1.00 66.07 3 A 1 ATOM 16 C C . ILE A 1 3 ? -1.788 -1.360 -4.563 1.00 66.78 3 A 1 ATOM 17 O O . ILE A 1 3 ? -2.785 -2.077 -4.471 1.00 65.16 3 A 1 ATOM 18 C CB . ILE A 1 3 ? -2.575 0.850 -3.556 1.00 64.49 3 A 1 ATOM 19 C CG1 . ILE A 1 3 ? -2.739 2.369 -3.817 1.00 59.91 3 A 1 ATOM 20 C CG2 . ILE A 1 3 ? -1.703 0.607 -2.312 1.00 58.32 3 A 1 ATOM 21 C CD1 . ILE A 1 3 ? -3.470 3.127 -2.709 1.00 55.84 3 A 1 ATOM 22 N N . VAL A 1 4 ? -0.544 -1.835 -4.512 1.00 64.49 4 A 1 ATOM 23 C CA . VAL A 1 4 ? -0.230 -3.246 -4.272 1.00 66.32 4 A 1 ATOM 24 C C . VAL A 1 4 ? 0.467 -3.364 -2.922 1.00 66.50 4 A 1 ATOM 25 O O . VAL A 1 4 ? 1.463 -2.693 -2.665 1.00 64.44 4 A 1 ATOM 26 C CB . VAL A 1 4 ? 0.620 -3.840 -5.411 1.00 65.44 4 A 1 ATOM 27 C CG1 . VAL A 1 4 ? 0.897 -5.334 -5.173 1.00 59.11 4 A 1 ATOM 28 C CG2 . VAL A 1 4 ? -0.100 -3.708 -6.762 1.00 60.41 4 A 1 ATOM 29 N N . TRP A 1 5 ? -0.069 -4.214 -2.060 1.00 60.34 5 A 1 ATOM 30 C CA . TRP A 1 5 ? 0.485 -4.497 -0.742 1.00 61.46 5 A 1 ATOM 31 C C . TRP A 1 5 ? 1.234 -5.828 -0.782 1.00 62.92 5 A 1 ATOM 32 O O . TRP A 1 5 ? 0.656 -6.852 -1.143 1.00 61.84 5 A 1 ATOM 33 C CB . TRP A 1 5 ? -0.638 -4.516 0.292 1.00 59.45 5 A 1 ATOM 34 C CG . TRP A 1 5 ? -1.333 -3.194 0.468 1.00 54.93 5 A 1 ATOM 35 C CD1 . TRP A 1 5 ? -2.444 -2.790 -0.186 1.00 49.75 5 A 1 ATOM 36 C CD2 . TRP A 1 5 ? -0.961 -2.092 1.350 1.00 53.11 5 A 1 ATOM 37 N NE1 . TRP A 1 5 ? -2.783 -1.517 0.236 1.00 47.99 5 A 1 ATOM 38 C CE2 . TRP A 1 5 ? -1.914 -1.041 1.193 1.00 49.85 5 A 1 ATOM 39 C CE3 . TRP A 1 5 ? 0.075 -1.885 2.289 1.00 48.30 5 A 1 ATOM 40 C CZ2 . TRP A 1 5 ? -1.844 0.150 1.927 1.00 48.28 5 A 1 ATOM 41 C CZ3 . TRP A 1 5 ? 0.150 -0.693 3.031 1.00 46.73 5 A 1 ATOM 42 C CH2 . TRP A 1 5 ? -0.808 0.327 2.855 1.00 46.78 5 A 1 ATOM 43 N N . LEU A 1 6 ? 2.505 -5.821 -0.420 1.00 66.35 6 A 1 ATOM 44 C CA . LEU A 1 6 ? 3.326 -7.023 -0.315 1.00 67.42 6 A 1 ATOM 45 C C . LEU A 1 6 ? 3.755 -7.209 1.142 1.00 68.13 6 A 1 ATOM 46 O O . LEU A 1 6 ? 4.404 -6.337 1.718 1.00 66.34 6 A 1 ATOM 47 C CB . LEU A 1 6 ? 4.514 -6.901 -1.282 1.00 67.28 6 A 1 ATOM 48 C CG . LEU A 1 6 ? 5.324 -8.204 -1.416 1.00 62.35 6 A 1 ATOM 49 C CD1 . LEU A 1 6 ? 4.526 -9.302 -2.124 1.00 57.80 6 A 1 ATOM 50 C CD2 . LEU A 1 6 ? 6.592 -7.943 -2.231 1.00 58.93 6 A 1 ATOM 51 N N . LYS A 1 7 ? 3.382 -8.334 1.725 1.00 62.80 7 A 1 ATOM 52 C CA . LYS A 1 7 ? 3.764 -8.701 3.094 1.00 63.19 7 A 1 ATOM 53 C C . LYS A 1 7 ? 4.842 -9.781 3.049 1.00 63.01 7 A 1 ATOM 54 O O . LYS A 1 7 ? 4.585 -10.878 2.566 1.00 62.27 7 A 1 ATOM 55 C CB . LYS A 1 7 ? 2.502 -9.117 3.880 1.00 61.45 7 A 1 ATOM 56 C CG . LYS A 1 7 ? 2.792 -9.332 5.375 1.00 56.20 7 A 1 ATOM 57 C CD . LYS A 1 7 ? 1.497 -9.613 6.160 1.00 53.72 7 A 1 ATOM 58 C CE . LYS A 1 7 ? 1.805 -9.813 7.657 1.00 50.91 7 A 1 ATOM 59 N NZ . LYS A 1 7 ? 0.571 -10.079 8.458 1.00 46.61 7 A 1 ATOM 60 N N . LEU A 1 8 ? 6.037 -9.473 3.543 1.00 66.15 8 A 1 ATOM 61 C CA . LEU A 1 8 ? 7.127 -10.432 3.753 1.00 66.92 8 A 1 ATOM 62 C C . LEU A 1 8 ? 7.378 -10.564 5.257 1.00 68.22 8 A 1 ATOM 63 O O . LEU A 1 8 ? 7.991 -9.692 5.872 1.00 65.18 8 A 1 ATOM 64 C CB . LEU A 1 8 ? 8.405 -10.004 2.999 1.00 67.42 8 A 1 ATOM 65 C CG . LEU A 1 8 ? 8.497 -10.555 1.563 1.00 62.03 8 A 1 ATOM 66 C CD1 . LEU A 1 8 ? 7.805 -9.636 0.558 1.00 57.97 8 A 1 ATOM 67 C CD2 . LEU A 1 8 ? 9.962 -10.702 1.141 1.00 58.67 8 A 1 ATOM 68 N N . GLY A 1 9 ? 6.879 -11.647 5.849 1.00 69.23 9 A 1 ATOM 69 C CA . GLY A 1 9 ? 6.981 -11.883 7.289 1.00 68.53 9 A 1 ATOM 70 C C . GLY A 1 9 ? 6.384 -10.735 8.108 1.00 68.62 9 A 1 ATOM 71 O O . GLY A 1 9 ? 5.211 -10.391 7.940 1.00 66.04 9 A 1 ATOM 72 N N . CYS A 1 10 ? 7.202 -10.109 8.965 1.00 61.14 10 A 1 ATOM 73 C CA . CYS A 1 10 ? 6.810 -8.977 9.815 1.00 62.29 10 A 1 ATOM 74 C C . CYS A 1 10 ? 6.890 -7.609 9.114 1.00 62.63 10 A 1 ATOM 75 O O . CYS A 1 10 ? 6.608 -6.589 9.737 1.00 60.10 10 A 1 ATOM 76 C CB . CYS A 1 10 ? 7.679 -8.985 11.084 1.00 60.87 10 A 1 ATOM 77 S SG . CYS A 1 10 ? 7.518 -10.571 11.950 1.00 53.87 10 A 1 ATOM 78 N N . ARG A 1 11 ? 7.300 -7.562 7.831 1.00 63.76 11 A 1 ATOM 79 C CA . ARG A 1 11 ? 7.452 -6.308 7.079 1.00 64.59 11 A 1 ATOM 80 C C . ARG A 1 11 ? 6.370 -6.194 6.008 1.00 64.66 11 A 1 ATOM 81 O O . ARG A 1 11 ? 6.179 -7.107 5.212 1.00 62.82 11 A 1 ATOM 82 C CB . ARG A 1 11 ? 8.871 -6.199 6.491 1.00 64.14 11 A 1 ATOM 83 C CG . ARG A 1 11 ? 9.935 -6.089 7.597 1.00 59.50 11 A 1 ATOM 84 C CD . ARG A 1 11 ? 11.329 -5.882 6.996 1.00 57.06 11 A 1 ATOM 85 N NE . ARG A 1 11 ? 12.358 -5.724 8.048 1.00 54.37 11 A 1 ATOM 86 C CZ . ARG A 1 11 ? 13.653 -5.531 7.862 1.00 50.32 11 A 1 ATOM 87 N NH1 . ARG A 1 11 ? 14.178 -5.461 6.670 1.00 47.82 11 A 1 ATOM 88 N NH2 . ARG A 1 11 ? 14.452 -5.403 8.881 1.00 46.65 11 A 1 ATOM 89 N N . CYS A 1 12 ? 5.694 -5.058 5.980 1.00 63.40 12 A 1 ATOM 90 C CA . CYS A 1 12 ? 4.710 -4.714 4.962 1.00 64.25 12 A 1 ATOM 91 C C . CYS A 1 12 ? 5.263 -3.594 4.078 1.00 65.33 12 A 1 ATOM 92 O O . CYS A 1 12 ? 5.671 -2.547 4.585 1.00 62.62 12 A 1 ATOM 93 C CB . CYS A 1 12 ? 3.393 -4.299 5.628 1.00 61.61 12 A 1 ATOM 94 S SG . CYS A 1 12 ? 2.692 -5.693 6.564 1.00 53.02 12 A 1 ATOM 95 N N . TRP A 1 13 ? 5.270 -3.809 2.766 1.00 61.42 13 A 1 ATOM 96 C CA . TRP A 1 13 ? 5.643 -2.792 1.788 1.00 62.92 13 A 1 ATOM 97 C C . TRP A 1 13 ? 4.442 -2.445 0.909 1.00 64.33 13 A 1 ATOM 98 O O . TRP A 1 13 ? 3.694 -3.324 0.484 1.00 62.70 13 A 1 ATOM 99 C CB . TRP A 1 13 ? 6.846 -3.255 0.970 1.00 61.65 13 A 1 ATOM 100 C CG . TRP A 1 13 ? 8.140 -3.343 1.729 1.00 56.62 13 A 1 ATOM 101 C CD1 . TRP A 1 13 ? 8.556 -2.495 2.695 1.00 52.04 13 A 1 ATOM 102 C CD2 . TRP A 1 13 ? 9.217 -4.327 1.583 1.00 53.47 13 A 1 ATOM 103 N NE1 . TRP A 1 13 ? 9.802 -2.873 3.151 1.00 49.04 13 A 1 ATOM 104 C CE2 . TRP A 1 13 ? 10.262 -3.993 2.493 1.00 51.08 13 A 1 ATOM 105 C CE3 . TRP A 1 13 ? 9.417 -5.453 0.763 1.00 49.12 13 A 1 ATOM 106 C CZ2 . TRP A 1 13 ? 11.443 -4.745 2.587 1.00 49.38 13 A 1 ATOM 107 C CZ3 . TRP A 1 13 ? 10.598 -6.212 0.846 1.00 48.27 13 A 1 ATOM 108 C CH2 . TRP A 1 13 ? 11.609 -5.859 1.758 1.00 47.72 13 A 1 ATOM 109 N N . CYS A 1 14 ? 4.266 -1.160 0.651 1.00 66.94 14 A 1 ATOM 110 C CA . CYS A 1 14 ? 3.214 -0.632 -0.203 1.00 67.74 14 A 1 ATOM 111 C C . CYS A 1 14 ? 3.834 -0.102 -1.498 1.00 68.14 14 A 1 ATOM 112 O O . CYS A 1 14 ? 4.665 0.806 -1.462 1.00 66.72 14 A 1 ATOM 113 C CB . CYS A 1 14 ? 2.457 0.453 0.566 1.00 64.99 14 A 1 ATOM 114 S SG . CYS A 1 14 ? 1.126 1.124 -0.457 1.00 56.60 14 A 1 ATOM 115 N N . PHE A 1 15 ? 3.421 -0.654 -2.638 1.00 65.98 15 A 1 ATOM 116 C CA . PHE A 1 15 ? 3.828 -0.182 -3.956 1.00 67.26 15 A 1 ATOM 117 C C . PHE A 1 15 ? 2.689 0.616 -4.583 1.00 68.05 15 A 1 ATOM 118 O O . PHE A 1 15 ? 1.573 0.120 -4.738 1.00 66.90 15 A 1 ATOM 119 C CB . PHE A 1 15 ? 4.253 -1.367 -4.829 1.00 66.31 15 A 1 ATOM 120 C CG . PHE A 1 15 ? 5.516 -2.050 -4.329 1.00 60.94 15 A 1 ATOM 121 C CD1 . PHE A 1 15 ? 6.780 -1.558 -4.706 1.00 58.28 15 A 1 ATOM 122 C CD2 . PHE A 1 15 ? 5.427 -3.168 -3.477 1.00 57.09 15 A 1 ATOM 123 C CE1 . PHE A 1 15 ? 7.946 -2.188 -4.238 1.00 51.71 15 A 1 ATOM 124 C CE2 . PHE A 1 15 ? 6.596 -3.790 -3.007 1.00 52.04 15 A 1 ATOM 125 C CZ . PHE A 1 15 ? 7.854 -3.303 -3.391 1.00 50.91 15 A 1 ATOM 126 N N . TYR A 1 16 ? 2.972 1.854 -4.957 1.00 63.16 16 A 1 ATOM 127 C CA . TYR A 1 16 ? 2.024 2.723 -5.643 1.00 64.89 16 A 1 ATOM 128 C C . TYR A 1 16 ? 2.316 2.729 -7.143 1.00 64.05 16 A 1 ATOM 129 O O . TYR A 1 16 ? 3.370 3.189 -7.581 1.00 63.13 16 A 1 ATOM 130 C CB . TYR A 1 16 ? 2.101 4.118 -5.037 1.00 64.17 16 A 1 ATOM 131 C CG . TYR A 1 16 ? 1.084 5.073 -5.621 1.00 60.72 16 A 1 ATOM 132 C CD1 . TYR A 1 16 ? 1.468 6.027 -6.585 1.00 58.66 16 A 1 ATOM 133 C CD2 . TYR A 1 16 ? -0.261 5.012 -5.193 1.00 58.10 16 A 1 ATOM 134 C CE1 . TYR A 1 16 ? 0.526 6.935 -7.090 1.00 54.44 16 A 1 ATOM 135 C CE2 . TYR A 1 16 ? -1.207 5.922 -5.701 1.00 55.35 16 A 1 ATOM 136 C CZ . TYR A 1 16 ? -0.809 6.893 -6.639 1.00 54.13 16 A 1 ATOM 137 O OH . TYR A 1 16 ? -1.712 7.802 -7.095 1.00 53.58 16 A 1 ATOM 138 N N . VAL A 1 17 ? 1.377 2.234 -7.944 1.00 71.94 17 A 1 ATOM 139 C CA . VAL A 1 17 ? 1.456 2.246 -9.408 1.00 71.07 17 A 1 ATOM 140 C C . VAL A 1 17 ? 0.592 3.391 -9.941 1.00 69.17 17 A 1 ATOM 141 O O . VAL A 1 17 ? -0.633 3.304 -10.056 1.00 64.44 17 A 1 ATOM 142 C CB . VAL A 1 17 ? 1.095 0.874 -10.013 1.00 70.54 17 A 1 ATOM 143 C CG1 . VAL A 1 17 ? 1.339 0.876 -11.529 1.00 63.20 17 A 1 ATOM 144 C CG2 . VAL A 1 17 ? 1.943 -0.254 -9.405 1.00 65.10 17 A 1 ATOM 145 N N . GLY A 1 18 ? 1.259 4.503 -10.264 1.00 70.90 18 A 1 ATOM 146 C CA . GLY A 1 18 ? 0.648 5.708 -10.822 1.00 68.59 18 A 1 ATOM 147 C C . GLY A 1 18 ? 1.720 6.659 -11.357 1.00 68.30 18 A 1 ATOM 148 O O . GLY A 1 18 ? 2.899 6.523 -11.021 1.00 65.55 18 A 1 ATOM 149 N N . LYS A 1 19 ? 1.346 7.615 -12.225 1.00 60.83 19 A 1 ATOM 150 C CA . LYS A 1 19 ? 2.271 8.611 -12.797 1.00 62.11 19 A 1 ATOM 151 C C . LYS A 1 19 ? 2.996 9.368 -11.682 1.00 61.08 19 A 1 ATOM 152 O O . LYS A 1 19 ? 2.370 10.193 -11.034 1.00 59.13 19 A 1 ATOM 153 C CB . LYS A 1 19 ? 1.501 9.612 -13.683 1.00 61.18 19 A 1 ATOM 154 C CG . LYS A 1 19 ? 1.290 9.151 -15.133 1.00 57.45 19 A 1 ATOM 155 C CD . LYS A 1 19 ? 0.620 10.267 -15.952 1.00 57.09 19 A 1 ATOM 156 C CE . LYS A 1 19 ? 0.506 9.888 -17.438 1.00 53.77 19 A 1 ATOM 157 N NZ . LYS A 1 19 ? -0.155 10.960 -18.240 1.00 49.31 19 A 1 ATOM 158 N N . ARG A 1 20 ? 4.307 9.074 -11.494 1.00 66.66 20 A 1 ATOM 159 C CA . ARG A 1 20 ? 5.333 9.807 -10.709 1.00 65.70 20 A 1 ATOM 160 C C . ARG A 1 20 ? 4.844 10.606 -9.482 1.00 64.80 20 A 1 ATOM 161 O O . ARG A 1 20 ? 5.384 11.668 -9.187 1.00 62.00 20 A 1 ATOM 162 C CB . ARG A 1 20 ? 6.182 10.701 -11.644 1.00 64.81 20 A 1 ATOM 163 C CG . ARG A 1 20 ? 7.145 9.936 -12.568 1.00 60.66 20 A 1 ATOM 164 C CD . ARG A 1 20 ? 8.080 10.941 -13.254 1.00 58.62 20 A 1 ATOM 165 N NE . ARG A 1 20 ? 9.060 10.293 -14.145 1.00 56.79 20 A 1 ATOM 166 C CZ . ARG A 1 20 ? 10.010 10.910 -14.831 1.00 51.66 20 A 1 ATOM 167 N NH1 . ARG A 1 20 ? 10.181 12.208 -14.774 1.00 49.48 20 A 1 ATOM 168 N NH2 . ARG A 1 20 ? 10.822 10.233 -15.599 1.00 48.30 20 A 1 ATOM 169 N N . THR A 1 21 ? 3.845 10.121 -8.789 1.00 67.46 21 A 1 ATOM 170 C CA . THR A 1 21 ? 3.388 10.741 -7.544 1.00 66.12 21 A 1 ATOM 171 C C . THR A 1 21 ? 3.918 9.877 -6.405 1.00 65.45 21 A 1 ATOM 172 O O . THR A 1 21 ? 3.674 8.669 -6.426 1.00 62.67 21 A 1 ATOM 173 C CB . THR A 1 21 ? 1.858 10.867 -7.497 1.00 64.89 21 A 1 ATOM 174 O OG1 . THR A 1 21 ? 1.348 11.249 -8.758 1.00 57.34 21 A 1 ATOM 175 C CG2 . THR A 1 21 ? 1.418 11.940 -6.510 1.00 57.09 21 A 1 ATOM 176 N N . PRO A 1 22 ? 4.698 10.432 -5.468 1.00 65.59 22 A 1 ATOM 177 C CA . PRO A 1 22 ? 5.137 9.659 -4.313 1.00 65.63 22 A 1 ATOM 178 C C . PRO A 1 22 ? 3.904 9.079 -3.605 1.00 66.15 22 A 1 ATOM 179 O O . PRO A 1 22 ? 2.863 9.747 -3.552 1.00 63.29 22 A 1 ATOM 180 C CB . PRO A 1 22 ? 5.930 10.633 -3.433 1.00 64.38 22 A 1 ATOM 181 C CG . PRO A 1 22 ? 5.408 12.006 -3.849 1.00 60.62 22 A 1 ATOM 182 C CD . PRO A 1 22 ? 5.055 11.831 -5.319 1.00 63.09 22 A 1 ATOM 183 N N . PRO A 1 23 ? 3.978 7.829 -3.104 1.00 65.52 23 A 1 ATOM 184 C CA . PRO A 1 23 ? 2.850 7.238 -2.401 1.00 65.13 23 A 1 ATOM 185 C C . PRO A 1 23 ? 2.432 8.182 -1.268 1.00 65.34 23 A 1 ATOM 186 O O . PRO A 1 23 ? 3.309 8.716 -0.577 1.00 62.71 23 A 1 ATOM 187 C CB . PRO A 1 23 ? 3.335 5.876 -1.887 1.00 63.43 23 A 1 ATOM 188 C CG . PRO A 1 23 ? 4.855 6.020 -1.846 1.00 58.76 23 A 1 ATOM 189 C CD . PRO A 1 23 ? 5.154 6.983 -2.988 1.00 61.33 23 A 1 ATOM 190 N N . PRO A 1 24 ? 1.121 8.421 -1.087 1.00 64.05 24 A 1 ATOM 191 C CA . PRO A 1 24 ? 0.670 9.201 0.050 1.00 64.58 24 A 1 ATOM 192 C C . PRO A 1 24 ? 1.233 8.534 1.304 1.00 65.02 24 A 1 ATOM 193 O O . PRO A 1 24 ? 1.011 7.343 1.534 1.00 62.82 24 A 1 ATOM 194 C CB . PRO A 1 24 ? -0.863 9.198 -0.016 1.00 63.12 24 A 1 ATOM 195 C CG . PRO A 1 24 ? -1.195 7.960 -0.841 1.00 58.97 24 A 1 ATOM 196 C CD . PRO A 1 24 ? -0.005 7.830 -1.789 1.00 60.98 24 A 1 ATOM 197 N N . ARG A 1 25 ? 1.995 9.289 2.079 1.00 61.36 25 A 1 ATOM 198 C CA . ARG A 1 25 ? 2.570 8.859 3.359 1.00 62.35 25 A 1 ATOM 199 C C . ARG A 1 25 ? 1.425 8.755 4.370 1.00 61.95 25 A 1 ATOM 200 O O . ARG A 1 25 ? 1.287 9.562 5.271 1.00 58.79 25 A 1 ATOM 201 C CB . ARG A 1 25 ? 3.707 9.831 3.748 1.00 61.24 25 A 1 ATOM 202 C CG . ARG A 1 25 ? 4.847 9.161 4.532 1.00 56.54 25 A 1 ATOM 203 C CD . ARG A 1 25 ? 5.926 10.199 4.846 1.00 55.56 25 A 1 ATOM 204 N NE . ARG A 1 25 ? 7.195 9.595 5.303 1.00 53.25 25 A 1 ATOM 205 C CZ . ARG A 1 25 ? 8.327 10.246 5.530 1.00 49.23 25 A 1 ATOM 206 N NH1 . ARG A 1 25 ? 8.419 11.541 5.402 1.00 46.88 25 A 1 ATOM 207 N NH2 . ARG A 1 25 ? 9.402 9.598 5.895 1.00 45.99 25 A 1 ATOM 208 N N . SER A 1 26 ? 0.517 7.828 4.105 1.00 57.12 26 A 1 ATOM 209 C CA . SER A 1 26 ? -0.697 7.641 4.871 1.00 57.64 26 A 1 ATOM 210 C C . SER A 1 26 ? -0.379 6.737 6.048 1.00 59.44 26 A 1 ATOM 211 O O . SER A 1 26 ? -0.462 5.516 5.955 1.00 56.29 26 A 1 ATOM 212 C CB . SER A 1 26 ? -1.822 7.102 3.987 1.00 54.08 26 A 1 ATOM 213 O OG . SER A 1 26 ? -3.020 7.029 4.738 1.00 47.34 26 A 1 ATOM 214 N N . THR A 1 27 ? -0.075 7.351 7.170 1.00 57.72 27 A 1 ATOM 215 C CA . THR A 1 27 ? -0.084 6.713 8.503 1.00 57.30 27 A 1 ATOM 216 C C . THR A 1 27 ? -1.431 6.023 8.788 1.00 58.00 27 A 1 ATOM 217 O O . THR A 1 27 ? -1.509 5.114 9.605 1.00 54.81 27 A 1 ATOM 218 C CB . THR A 1 27 ? 0.191 7.784 9.579 1.00 54.94 27 A 1 ATOM 219 O OG1 . THR A 1 27 ? 1.152 8.710 9.123 1.00 49.25 27 A 1 ATOM 220 C CG2 . THR A 1 27 ? 0.729 7.195 10.880 1.00 49.82 27 A 1 ATOM 221 N N . ARG A 1 28 ? -2.485 6.375 8.028 1.00 55.47 28 A 1 ATOM 222 C CA . ARG A 1 28 ? -3.825 5.770 8.092 1.00 56.62 28 A 1 ATOM 223 C C . ARG A 1 28 ? -3.897 4.361 7.483 1.00 56.46 28 A 1 ATOM 224 O O . ARG A 1 28 ? -4.773 3.594 7.857 1.00 54.22 28 A 1 ATOM 225 C CB . ARG A 1 28 ? -4.812 6.731 7.408 1.00 56.34 28 A 1 ATOM 226 C CG . ARG A 1 28 ? -6.055 6.999 8.259 1.00 52.93 28 A 1 ATOM 227 C CD . ARG A 1 28 ? -6.953 8.031 7.575 1.00 51.47 28 A 1 ATOM 228 N NE . ARG A 1 28 ? -8.073 8.439 8.443 1.00 49.48 28 A 1 ATOM 229 C CZ . ARG A 1 28 ? -8.983 9.363 8.173 1.00 47.02 28 A 1 ATOM 230 N NH1 . ARG A 1 28 ? -8.985 10.023 7.047 1.00 44.70 28 A 1 ATOM 231 N NH2 . ARG A 1 28 ? -9.919 9.643 9.042 1.00 43.80 28 A 1 ATOM 232 N N . GLY A 1 29 ? -2.974 4.006 6.573 1.00 53.61 29 A 1 ATOM 233 C CA . GLY A 1 29 ? -2.928 2.661 5.974 1.00 53.77 29 A 1 ATOM 234 C C . GLY A 1 29 ? -2.474 1.570 6.942 1.00 53.27 29 A 1 ATOM 235 O O . GLY A 1 29 ? -2.825 0.408 6.759 1.00 51.52 29 A 1 ATOM 236 N N . VAL A 1 30 ? -1.733 1.929 7.997 1.00 51.55 30 A 1 ATOM 237 C CA . VAL A 1 30 ? -1.294 0.986 9.043 1.00 51.84 30 A 1 ATOM 238 C C . VAL A 1 30 ? -2.447 0.637 9.989 1.00 51.38 30 A 1 ATOM 239 O O . VAL A 1 30 ? -2.539 -0.495 10.452 1.00 49.79 30 A 1 ATOM 240 C CB . VAL A 1 30 ? -0.078 1.557 9.798 1.00 50.27 30 A 1 ATOM 241 C CG1 . VAL A 1 30 ? 0.430 0.602 10.885 1.00 45.50 30 A 1 ATOM 242 C CG2 . VAL A 1 30 ? 1.089 1.823 8.839 1.00 45.42 30 A 1 ATOM 243 N N . LEU A 1 31 ? -3.384 1.568 10.207 1.00 50.97 31 A 1 ATOM 244 C CA . LEU A 1 31 ? -4.498 1.373 11.145 1.00 51.95 31 A 1 ATOM 245 C C . LEU A 1 31 ? -5.556 0.373 10.641 1.00 52.10 31 A 1 ATOM 246 O O . LEU A 1 31 ? -6.243 -0.247 11.443 1.00 49.86 31 A 1 ATOM 247 C CB . LEU A 1 31 ? -5.126 2.746 11.456 1.00 50.30 31 A 1 ATOM 248 C CG . LEU A 1 31 ? -5.808 2.802 12.831 1.00 46.20 31 A 1 ATOM 249 C CD1 . LEU A 1 31 ? -4.768 2.977 13.948 1.00 44.08 31 A 1 ATOM 250 C CD2 . LEU A 1 31 ? -6.769 3.985 12.898 1.00 45.87 31 A 1 ATOM 251 N N . MET A 1 32 ? -5.677 0.186 9.317 1.00 48.69 32 A 1 ATOM 252 C CA . MET A 1 32 ? -6.628 -0.779 8.739 1.00 49.49 32 A 1 ATOM 253 C C . MET A 1 32 ? -6.116 -2.227 8.769 1.00 48.56 32 A 1 ATOM 254 O O . MET A 1 32 ? -6.894 -3.149 8.571 1.00 45.95 32 A 1 ATOM 255 C CB . MET A 1 32 ? -6.994 -0.352 7.306 1.00 47.92 32 A 1 ATOM 256 C CG . MET A 1 32 ? -7.855 0.921 7.267 1.00 43.64 32 A 1 ATOM 257 S SD . MET A 1 32 ? -9.543 0.701 7.890 1.00 41.60 32 A 1 ATOM 258 C CE . MET A 1 32 ? -10.267 2.297 7.452 1.00 38.94 32 A 1 ATOM 259 N N . ALA A 1 33 ? -4.810 -2.442 9.011 1.00 51.61 33 A 1 ATOM 260 C CA . ALA A 1 33 ? -4.233 -3.785 9.119 1.00 51.32 33 A 1 ATOM 261 C C . ALA A 1 33 ? -4.318 -4.371 10.544 1.00 50.57 33 A 1 ATOM 262 O O . ALA A 1 33 ? -4.086 -5.561 10.719 1.00 48.36 33 A 1 ATOM 263 C CB . ALA A 1 33 ? -2.794 -3.735 8.599 1.00 50.23 33 A 1 ATOM 264 N N . THR A 1 34 ? -4.648 -3.560 11.546 1.00 51.10 34 A 1 ATOM 265 C CA . THR A 1 34 ? -4.780 -3.964 12.961 1.00 51.05 34 A 1 ATOM 266 C C . THR A 1 34 ? -6.229 -4.105 13.433 1.00 49.66 34 A 1 ATOM 267 O O . THR A 1 34 ? -6.465 -4.383 14.601 1.00 45.97 34 A 1 ATOM 268 C CB . THR A 1 34 ? -3.991 -3.022 13.894 1.00 50.18 34 A 1 ATOM 269 O OG1 . THR A 1 34 ? -3.792 -1.750 13.321 1.00 45.84 34 A 1 ATOM 270 C CG2 . THR A 1 34 ? -2.603 -3.578 14.189 1.00 46.05 34 A 1 ATOM 271 N N . GLY A 1 35 ? -7.210 -3.938 12.540 1.00 47.53 35 A 1 ATOM 272 C CA . GLY A 1 35 ? -8.645 -3.983 12.873 1.00 49.01 35 A 1 ATOM 273 C C . GLY A 1 35 ? -9.288 -5.373 12.824 1.00 47.41 35 A 1 ATOM 274 O O . GLY A 1 35 ? -10.469 -5.470 12.492 1.00 44.13 35 A 1 ATOM 275 N N . SER A 1 36 ? -8.537 -6.439 13.077 1.00 43.78 36 A 1 ATOM 276 C CA . SER A 1 36 ? -9.094 -7.796 13.182 1.00 44.94 36 A 1 ATOM 277 C C . SER A 1 36 ? -8.272 -8.632 14.162 1.00 42.81 36 A 1 ATOM 278 O O . SER A 1 36 ? -7.511 -9.494 13.742 1.00 39.66 36 A 1 ATOM 279 C CB . SER A 1 36 ? -9.212 -8.460 11.797 1.00 44.30 36 A 1 ATOM 280 O OG . SER A 1 36 ? -10.556 -8.779 11.510 1.00 40.22 36 A 1 ATOM 281 N N . TYR A 1 37 ? -8.404 -8.321 15.430 1.00 41.01 37 A 1 ATOM 282 C CA . TYR A 1 37 ? -8.341 -9.224 16.593 1.00 41.85 37 A 1 ATOM 283 C C . TYR A 1 37 ? -8.982 -8.502 17.776 1.00 40.12 37 A 1 ATOM 284 O O . TYR A 1 37 ? -8.635 -7.328 18.010 1.00 37.19 37 A 1 ATOM 285 C CB . TYR A 1 37 ? -6.903 -9.681 16.924 1.00 39.32 37 A 1 ATOM 286 C CG . TYR A 1 37 ? -6.466 -10.916 16.152 1.00 35.49 37 A 1 ATOM 287 C CD1 . TYR A 1 37 ? -7.006 -12.177 16.464 1.00 33.32 37 A 1 ATOM 288 C CD2 . TYR A 1 37 ? -5.555 -10.793 15.080 1.00 31.91 37 A 1 ATOM 289 C CE1 . TYR A 1 37 ? -6.668 -13.297 15.686 1.00 33.67 37 A 1 ATOM 290 C CE2 . TYR A 1 37 ? -5.215 -11.913 14.299 1.00 35.94 37 A 1 ATOM 291 C CZ . TYR A 1 37 ? -5.782 -13.169 14.596 1.00 35.08 37 A 1 ATOM 292 O OH . TYR A 1 37 ? -5.478 -14.243 13.826 1.00 36.54 37 A 1 ATOM 293 O OXT . TYR A 1 37 ? -9.849 -9.143 18.441 1.00 36.86 37 A 1 #