# 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_spkb30699 # _entry.id spkb30699 # 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 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" "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 ARG 2 1 n LEU 3 1 n TRP 4 1 n LEU 5 1 n CYS 6 1 n TRP 7 1 n LEU 8 1 n GLY 9 1 n CYS 10 1 n TYR 11 1 n THR 12 1 n LEU 13 1 n LEU 14 1 n LEU 15 1 n TRP 16 1 n ALA 17 1 n LEU 18 1 n ARG 19 1 n ARG 20 1 n ARG 21 1 n MET 22 1 n TRP 23 1 n ALA 24 # _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 00:36:46)" _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 88.02 _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 80.63 1 1 A ARG 2 2 74.09 1 2 A LEU 3 2 87.01 1 3 A TRP 4 2 86.05 1 4 A LEU 5 2 91.51 1 5 A CYS 6 2 94.60 1 6 A TRP 7 2 89.66 1 7 A LEU 8 2 92.53 1 8 A GLY 9 2 96.10 1 9 A CYS 10 2 95.00 1 10 A TYR 11 2 91.74 1 11 A THR 12 2 94.22 1 12 A LEU 13 2 93.07 1 13 A LEU 14 2 92.73 1 14 A LEU 15 2 93.10 1 15 A TRP 16 2 89.45 1 16 A ALA 17 2 96.65 1 17 A LEU 18 2 93.56 1 18 A ARG 19 2 83.86 1 19 A ARG 20 2 82.85 1 20 A ARG 21 2 82.89 1 21 A MET 22 2 88.74 1 22 A TRP 23 2 80.93 1 23 A ALA 24 2 85.50 1 24 # _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 ARG . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n TRP . 4 A 4 A 5 1 n LEU . 5 A 5 A 6 1 n CYS . 6 A 6 A 7 1 n TRP . 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 TYR . 11 A 11 A 12 1 n THR . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n LEU . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n TRP . 16 A 16 A 17 1 n ALA . 17 A 17 A 18 1 n LEU . 18 A 18 A 19 1 n ARG . 19 A 19 A 20 1 n ARG . 20 A 20 A 21 1 n ARG . 21 A 21 A 22 1 n MET . 22 A 22 A 23 1 n TRP . 23 A 23 A 24 1 n ALA . 24 A 24 # _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 ? -20.163 -0.653 1.607 1.00 85.12 1 A 1 ATOM 2 C CA . MET A 1 1 ? -18.954 -0.393 0.796 1.00 88.91 1 A 1 ATOM 3 C C . MET A 1 1 ? -17.666 -0.401 1.641 1.00 91.34 1 A 1 ATOM 4 O O . MET A 1 1 ? -16.722 0.312 1.348 1.00 87.55 1 A 1 ATOM 5 C CB . MET A 1 1 ? -19.120 0.934 0.056 1.00 82.56 1 A 1 ATOM 6 C CG . MET A 1 1 ? -20.305 0.908 -0.909 1.00 75.13 1 A 1 ATOM 7 S SD . MET A 1 1 ? -20.629 2.542 -1.595 1.00 71.82 1 A 1 ATOM 8 C CE . MET A 1 1 ? -22.052 2.189 -2.609 1.00 62.65 1 A 1 ATOM 9 N N . ARG A 1 2 ? -17.644 -1.179 2.704 1.00 84.25 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -16.515 -1.207 3.660 1.00 87.44 2 A 1 ATOM 11 C C . ARG A 1 2 ? -15.313 -1.980 3.124 1.00 89.56 2 A 1 ATOM 12 O O . ARG A 1 2 ? -14.180 -1.597 3.381 1.00 87.32 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -17.012 -1.801 4.986 1.00 83.12 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -17.181 -0.738 6.074 1.00 73.07 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -16.051 -0.841 7.091 1.00 73.07 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -16.195 0.137 8.181 1.00 65.45 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -15.555 0.093 9.336 1.00 61.27 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -14.707 -0.859 9.624 1.00 55.57 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -15.759 1.015 10.229 1.00 54.89 2 A 1 ATOM 20 N N . LEU A 1 3 ? -15.566 -3.036 2.349 1.00 90.57 3 A 1 ATOM 21 C CA . LEU A 1 3 ? -14.516 -3.883 1.775 1.00 91.57 3 A 1 ATOM 22 C C . LEU A 1 3 ? -13.599 -3.104 0.838 1.00 93.74 3 A 1 ATOM 23 O O . LEU A 1 3 ? -12.387 -3.298 0.871 1.00 92.10 3 A 1 ATOM 24 C CB . LEU A 1 3 ? -15.181 -5.052 1.037 1.00 89.22 3 A 1 ATOM 25 C CG . LEU A 1 3 ? -15.492 -6.214 1.982 1.00 83.26 3 A 1 ATOM 26 C CD1 . LEU A 1 3 ? -16.703 -6.999 1.483 1.00 78.32 3 A 1 ATOM 27 C CD2 . LEU A 1 3 ? -14.298 -7.157 2.067 1.00 77.29 3 A 1 ATOM 28 N N . TRP A 1 4 ? -14.151 -2.183 0.052 1.00 91.97 4 A 1 ATOM 29 C CA . TRP A 1 4 ? -13.378 -1.357 -0.872 1.00 92.67 4 A 1 ATOM 30 C C . TRP A 1 4 ? -12.414 -0.428 -0.141 1.00 94.26 4 A 1 ATOM 31 O O . TRP A 1 4 ? -11.270 -0.284 -0.546 1.00 93.14 4 A 1 ATOM 32 C CB . TRP A 1 4 ? -14.331 -0.561 -1.766 1.00 91.21 4 A 1 ATOM 33 C CG . TRP A 1 4 ? -14.316 -1.051 -3.169 1.00 85.95 4 A 1 ATOM 34 C CD1 . TRP A 1 4 ? -15.309 -1.707 -3.796 1.00 82.01 4 A 1 ATOM 35 C CD2 . TRP A 1 4 ? -13.232 -0.932 -4.136 1.00 86.92 4 A 1 ATOM 36 N NE1 . TRP A 1 4 ? -14.920 -2.000 -5.101 1.00 81.23 4 A 1 ATOM 37 C CE2 . TRP A 1 4 ? -13.651 -1.543 -5.341 1.00 85.98 4 A 1 ATOM 38 C CE3 . TRP A 1 4 ? -11.948 -0.366 -4.103 1.00 82.06 4 A 1 ATOM 39 C CZ2 . TRP A 1 4 ? -12.815 -1.592 -6.476 1.00 82.13 4 A 1 ATOM 40 C CZ3 . TRP A 1 4 ? -11.120 -0.411 -5.228 1.00 77.46 4 A 1 ATOM 41 C CH2 . TRP A 1 4 ? -11.550 -1.021 -6.399 1.00 77.75 4 A 1 ATOM 42 N N . LEU A 1 5 ? -12.852 0.168 0.962 1.00 94.90 5 A 1 ATOM 43 C CA . LEU A 1 5 ? -12.019 1.057 1.772 1.00 95.02 5 A 1 ATOM 44 C C . LEU A 1 5 ? -10.864 0.303 2.434 1.00 95.91 5 A 1 ATOM 45 O O . LEU A 1 5 ? -9.743 0.808 2.450 1.00 94.95 5 A 1 ATOM 46 C CB . LEU A 1 5 ? -12.896 1.738 2.830 1.00 94.31 5 A 1 ATOM 47 C CG . LEU A 1 5 ? -13.647 2.950 2.276 1.00 88.72 5 A 1 ATOM 48 C CD1 . LEU A 1 5 ? -14.832 3.282 3.179 1.00 84.03 5 A 1 ATOM 49 C CD2 . LEU A 1 5 ? -12.736 4.172 2.213 1.00 84.23 5 A 1 ATOM 50 N N . CYS A 1 6 ? -11.105 -0.894 2.935 1.00 96.74 6 A 1 ATOM 51 C CA . CYS A 1 6 ? -10.048 -1.738 3.489 1.00 96.85 6 A 1 ATOM 52 C C . CYS A 1 6 ? -9.016 -2.113 2.423 1.00 97.31 6 A 1 ATOM 53 O O . CYS A 1 6 ? -7.818 -2.046 2.679 1.00 96.50 6 A 1 ATOM 54 C CB . CYS A 1 6 ? -10.665 -2.996 4.098 1.00 95.95 6 A 1 ATOM 55 S SG . CYS A 1 6 ? -11.472 -2.593 5.673 1.00 84.24 6 A 1 ATOM 56 N N . TRP A 1 7 ? -9.486 -2.462 1.227 1.00 95.37 7 A 1 ATOM 57 C CA . TRP A 1 7 ? -8.611 -2.802 0.113 1.00 95.55 7 A 1 ATOM 58 C C . TRP A 1 7 ? -7.768 -1.610 -0.331 1.00 96.27 7 A 1 ATOM 59 O O . TRP A 1 7 ? -6.556 -1.750 -0.487 1.00 95.63 7 A 1 ATOM 60 C CB . TRP A 1 7 ? -9.436 -3.361 -1.041 1.00 94.92 7 A 1 ATOM 61 C CG . TRP A 1 7 ? -9.143 -4.796 -1.299 1.00 91.26 7 A 1 ATOM 62 C CD1 . TRP A 1 7 ? -9.757 -5.843 -0.721 1.00 87.53 7 A 1 ATOM 63 C CD2 . TRP A 1 7 ? -8.127 -5.351 -2.191 1.00 90.30 7 A 1 ATOM 64 N NE1 . TRP A 1 7 ? -9.192 -7.027 -1.198 1.00 84.78 7 A 1 ATOM 65 C CE2 . TRP A 1 7 ? -8.194 -6.758 -2.101 1.00 89.13 7 A 1 ATOM 66 C CE3 . TRP A 1 7 ? -7.183 -4.787 -3.061 1.00 85.82 7 A 1 ATOM 67 C CZ2 . TRP A 1 7 ? -7.335 -7.591 -2.855 1.00 85.94 7 A 1 ATOM 68 C CZ3 . TRP A 1 7 ? -6.333 -5.612 -3.811 1.00 81.25 7 A 1 ATOM 69 C CH2 . TRP A 1 7 ? -6.410 -6.999 -3.701 1.00 81.50 7 A 1 ATOM 70 N N . LEU A 1 8 ? -8.365 -0.443 -0.466 1.00 96.38 8 A 1 ATOM 71 C CA . LEU A 1 8 ? -7.651 0.783 -0.833 1.00 96.02 8 A 1 ATOM 72 C C . LEU A 1 8 ? -6.571 1.137 0.187 1.00 96.45 8 A 1 ATOM 73 O O . LEU A 1 8 ? -5.457 1.478 -0.198 1.00 95.70 8 A 1 ATOM 74 C CB . LEU A 1 8 ? -8.660 1.931 -0.977 1.00 95.34 8 A 1 ATOM 75 C CG . LEU A 1 8 ? -8.869 2.329 -2.442 1.00 89.57 8 A 1 ATOM 76 C CD1 . LEU A 1 8 ? -10.352 2.438 -2.776 1.00 85.44 8 A 1 ATOM 77 C CD2 . LEU A 1 8 ? -8.210 3.668 -2.724 1.00 85.38 8 A 1 ATOM 78 N N . GLY A 1 9 ? -6.873 1.037 1.459 1.00 96.14 9 A 1 ATOM 79 C CA . GLY A 1 9 ? -5.905 1.294 2.523 1.00 95.80 9 A 1 ATOM 80 C C . GLY A 1 9 ? -4.701 0.356 2.455 1.00 96.57 9 A 1 ATOM 81 O O . GLY A 1 9 ? -3.560 0.810 2.486 1.00 95.88 9 A 1 ATOM 82 N N . CYS A 1 10 ? -4.941 -0.941 2.303 1.00 97.10 10 A 1 ATOM 83 C CA . CYS A 1 10 ? -3.871 -1.928 2.161 1.00 97.19 10 A 1 ATOM 84 C C . CYS A 1 10 ? -3.045 -1.707 0.891 1.00 97.36 10 A 1 ATOM 85 O O . CYS A 1 10 ? -1.823 -1.788 0.934 1.00 96.26 10 A 1 ATOM 86 C CB . CYS A 1 10 ? -4.474 -3.331 2.165 1.00 96.18 10 A 1 ATOM 87 S SG . CYS A 1 10 ? -4.960 -3.789 3.849 1.00 85.94 10 A 1 ATOM 88 N N . TYR A 1 11 ? -3.709 -1.395 -0.208 1.00 95.93 11 A 1 ATOM 89 C CA . TYR A 1 11 ? -3.029 -1.160 -1.484 1.00 95.72 11 A 1 ATOM 90 C C . TYR A 1 11 ? -2.139 0.084 -1.436 1.00 96.09 11 A 1 ATOM 91 O O . TYR A 1 11 ? -1.006 0.059 -1.906 1.00 95.56 11 A 1 ATOM 92 C CB . TYR A 1 11 ? -4.073 -1.040 -2.594 1.00 95.24 11 A 1 ATOM 93 C CG . TYR A 1 11 ? -3.649 -1.774 -3.842 1.00 91.16 11 A 1 ATOM 94 C CD1 . TYR A 1 11 ? -2.919 -1.122 -4.843 1.00 89.28 11 A 1 ATOM 95 C CD2 . TYR A 1 11 ? -3.976 -3.130 -3.996 1.00 89.29 11 A 1 ATOM 96 C CE1 . TYR A 1 11 ? -2.526 -1.814 -5.991 1.00 87.44 11 A 1 ATOM 97 C CE2 . TYR A 1 11 ? -3.588 -3.829 -5.143 1.00 88.42 11 A 1 ATOM 98 C CZ . TYR A 1 11 ? -2.865 -3.164 -6.139 1.00 89.71 11 A 1 ATOM 99 O OH . TYR A 1 11 ? -2.484 -3.845 -7.270 1.00 87.09 11 A 1 ATOM 100 N N . THR A 1 12 ? -2.604 1.147 -0.825 1.00 97.01 12 A 1 ATOM 101 C CA . THR A 1 12 ? -1.831 2.387 -0.671 1.00 96.69 12 A 1 ATOM 102 C C . THR A 1 12 ? -0.594 2.157 0.194 1.00 96.92 12 A 1 ATOM 103 O O . THR A 1 12 ? 0.492 2.613 -0.156 1.00 96.04 12 A 1 ATOM 104 C CB . THR A 1 12 ? -2.701 3.493 -0.068 1.00 96.12 12 A 1 ATOM 105 O OG1 . THR A 1 12 ? -3.877 3.654 -0.820 1.00 89.47 12 A 1 ATOM 106 C CG2 . THR A 1 12 ? -2.003 4.845 -0.087 1.00 87.26 12 A 1 ATOM 107 N N . LEU A 1 13 ? -0.728 1.420 1.280 1.00 96.99 13 A 1 ATOM 108 C CA . LEU A 1 13 ? 0.405 1.048 2.133 1.00 96.61 13 A 1 ATOM 109 C C . LEU A 1 13 ? 1.422 0.189 1.384 1.00 96.91 13 A 1 ATOM 110 O O . LEU A 1 13 ? 2.624 0.412 1.517 1.00 95.94 13 A 1 ATOM 111 C CB . LEU A 1 13 ? -0.125 0.300 3.363 1.00 96.20 13 A 1 ATOM 112 C CG . LEU A 1 13 ? -0.426 1.249 4.526 1.00 90.29 13 A 1 ATOM 113 C CD1 . LEU A 1 13 ? -1.452 0.628 5.467 1.00 85.62 13 A 1 ATOM 114 C CD2 . LEU A 1 13 ? 0.848 1.532 5.319 1.00 85.98 13 A 1 ATOM 115 N N . LEU A 1 14 ? 0.956 -0.749 0.586 1.00 96.45 14 A 1 ATOM 116 C CA . LEU A 1 14 ? 1.823 -1.612 -0.209 1.00 96.02 14 A 1 ATOM 117 C C . LEU A 1 14 ? 2.616 -0.807 -1.241 1.00 96.59 14 A 1 ATOM 118 O O . LEU A 1 14 ? 3.828 -0.982 -1.364 1.00 96.14 14 A 1 ATOM 119 C CB . LEU A 1 14 ? 0.963 -2.680 -0.895 1.00 95.88 14 A 1 ATOM 120 C CG . LEU A 1 14 ? 1.805 -3.877 -1.353 1.00 89.46 14 A 1 ATOM 121 C CD1 . LEU A 1 14 ? 1.710 -5.013 -0.326 1.00 84.93 14 A 1 ATOM 122 C CD2 . LEU A 1 14 ? 1.324 -4.388 -2.698 1.00 86.37 14 A 1 ATOM 123 N N . LEU A 1 15 ? 1.963 0.101 -1.941 1.00 96.37 15 A 1 ATOM 124 C CA . LEU A 1 15 ? 2.609 0.993 -2.908 1.00 95.99 15 A 1 ATOM 125 C C . LEU A 1 15 ? 3.645 1.887 -2.235 1.00 96.43 15 A 1 ATOM 126 O O . LEU A 1 15 ? 4.741 2.076 -2.764 1.00 96.17 15 A 1 ATOM 127 C CB . LEU A 1 15 ? 1.534 1.852 -3.586 1.00 95.85 15 A 1 ATOM 128 C CG . LEU A 1 15 ? 0.771 1.107 -4.682 1.00 90.39 15 A 1 ATOM 129 C CD1 . LEU A 1 15 ? -0.505 1.866 -5.026 1.00 86.24 15 A 1 ATOM 130 C CD2 . LEU A 1 15 ? 1.617 0.985 -5.952 1.00 87.33 15 A 1 ATOM 131 N N . TRP A 1 16 ? 3.339 2.392 -1.046 1.00 96.25 16 A 1 ATOM 132 C CA . TRP A 1 16 ? 4.267 3.215 -0.281 1.00 95.65 16 A 1 ATOM 133 C C . TRP A 1 16 ? 5.495 2.417 0.154 1.00 96.41 16 A 1 ATOM 134 O O . TRP A 1 16 ? 6.620 2.894 0.017 1.00 95.83 16 A 1 ATOM 135 C CB . TRP A 1 16 ? 3.536 3.813 0.918 1.00 95.34 16 A 1 ATOM 136 C CG . TRP A 1 16 ? 3.719 5.286 0.990 1.00 91.30 16 A 1 ATOM 137 C CD1 . TRP A 1 16 ? 2.800 6.204 0.624 1.00 85.77 16 A 1 ATOM 138 C CD2 . TRP A 1 16 ? 4.886 6.025 1.440 1.00 89.91 16 A 1 ATOM 139 N NE1 . TRP A 1 16 ? 3.318 7.476 0.826 1.00 84.99 16 A 1 ATOM 140 C CE2 . TRP A 1 16 ? 4.596 7.409 1.329 1.00 89.22 16 A 1 ATOM 141 C CE3 . TRP A 1 16 ? 6.147 5.671 1.931 1.00 83.69 16 A 1 ATOM 142 C CZ2 . TRP A 1 16 ? 5.529 8.399 1.692 1.00 85.65 16 A 1 ATOM 143 C CZ3 . TRP A 1 16 ? 7.079 6.650 2.293 1.00 80.89 16 A 1 ATOM 144 C CH2 . TRP A 1 16 ? 6.769 8.000 2.174 1.00 81.41 16 A 1 ATOM 145 N N . ALA A 1 17 ? 5.292 1.199 0.613 1.00 96.97 17 A 1 ATOM 146 C CA . ALA A 1 17 ? 6.385 0.315 1.008 1.00 96.61 17 A 1 ATOM 147 C C . ALA A 1 17 ? 7.291 -0.035 -0.183 1.00 97.04 17 A 1 ATOM 148 O O . ALA A 1 17 ? 8.515 0.007 -0.054 1.00 96.35 17 A 1 ATOM 149 C CB . ALA A 1 17 ? 5.789 -0.943 1.643 1.00 96.29 17 A 1 ATOM 150 N N . LEU A 1 18 ? 6.715 -0.310 -1.334 1.00 96.31 18 A 1 ATOM 151 C CA . LEU A 1 18 ? 7.461 -0.560 -2.570 1.00 96.12 18 A 1 ATOM 152 C C . LEU A 1 18 ? 8.293 0.648 -2.979 1.00 96.55 18 A 1 ATOM 153 O O . LEU A 1 18 ? 9.478 0.505 -3.278 1.00 96.06 18 A 1 ATOM 154 C CB . LEU A 1 18 ? 6.470 -0.929 -3.681 1.00 96.09 18 A 1 ATOM 155 C CG . LEU A 1 18 ? 6.273 -2.438 -3.795 1.00 92.74 18 A 1 ATOM 156 C CD1 . LEU A 1 18 ? 4.891 -2.766 -4.343 1.00 86.87 18 A 1 ATOM 157 C CD2 . LEU A 1 18 ? 7.322 -3.035 -4.731 1.00 87.71 18 A 1 ATOM 158 N N . ARG A 1 19 ? 7.700 1.834 -2.930 1.00 96.56 19 A 1 ATOM 159 C CA . ARG A 1 19 ? 8.409 3.069 -3.278 1.00 96.25 19 A 1 ATOM 160 C C . ARG A 1 19 ? 9.553 3.359 -2.313 1.00 96.59 19 A 1 ATOM 161 O O . ARG A 1 19 ? 10.628 3.754 -2.749 1.00 95.56 19 A 1 ATOM 162 C CB . ARG A 1 19 ? 7.415 4.228 -3.324 1.00 95.12 19 A 1 ATOM 163 C CG . ARG A 1 19 ? 7.622 5.047 -4.588 1.00 85.11 19 A 1 ATOM 164 C CD . ARG A 1 19 ? 6.666 6.219 -4.620 1.00 82.68 19 A 1 ATOM 165 N NE . ARG A 1 19 ? 6.849 6.992 -5.864 1.00 75.41 19 A 1 ATOM 166 C CZ . ARG A 1 19 ? 6.621 8.283 -6.004 1.00 70.97 19 A 1 ATOM 167 N NH1 . ARG A 1 19 ? 6.171 9.017 -5.027 1.00 64.71 19 A 1 ATOM 168 N NH2 . ARG A 1 19 ? 6.848 8.857 -7.153 1.00 63.54 19 A 1 ATOM 169 N N . ARG A 1 20 ? 9.347 3.122 -1.029 1.00 96.08 20 A 1 ATOM 170 C CA . ARG A 1 20 ? 10.396 3.271 -0.011 1.00 95.35 20 A 1 ATOM 171 C C . ARG A 1 20 ? 11.555 2.317 -0.262 1.00 95.77 20 A 1 ATOM 172 O O . ARG A 1 20 ? 12.697 2.731 -0.135 1.00 93.76 20 A 1 ATOM 173 C CB . ARG A 1 20 ? 9.807 3.040 1.381 1.00 93.37 20 A 1 ATOM 174 C CG . ARG A 1 20 ? 9.071 4.272 1.892 1.00 83.18 20 A 1 ATOM 175 C CD . ARG A 1 20 ? 10.007 5.210 2.679 1.00 80.89 20 A 1 ATOM 176 N NE . ARG A 1 20 ? 10.286 4.680 4.027 1.00 74.59 20 A 1 ATOM 177 C CZ . ARG A 1 20 ? 11.094 5.229 4.914 1.00 70.08 20 A 1 ATOM 178 N NH1 . ARG A 1 20 ? 11.773 6.312 4.648 1.00 65.11 20 A 1 ATOM 179 N NH2 . ARG A 1 20 ? 11.235 4.693 6.095 1.00 63.18 20 A 1 ATOM 180 N N . ARG A 1 21 ? 11.275 1.086 -0.648 1.00 95.73 21 A 1 ATOM 181 C CA . ARG A 1 21 ? 12.323 0.111 -0.969 1.00 95.15 21 A 1 ATOM 182 C C . ARG A 1 21 ? 13.080 0.461 -2.242 1.00 95.83 21 A 1 ATOM 183 O O . ARG A 1 21 ? 14.268 0.183 -2.320 1.00 93.16 21 A 1 ATOM 184 C CB . ARG A 1 21 ? 11.738 -1.291 -1.073 1.00 93.32 21 A 1 ATOM 185 C CG . ARG A 1 21 ? 12.308 -2.169 0.029 1.00 83.40 21 A 1 ATOM 186 C CD . ARG A 1 21 ? 12.379 -3.612 -0.411 1.00 80.32 21 A 1 ATOM 187 N NE . ARG A 1 21 ? 13.112 -4.402 0.589 1.00 75.01 21 A 1 ATOM 188 C CZ . ARG A 1 21 ? 13.339 -5.699 0.512 1.00 70.88 21 A 1 ATOM 189 N NH1 . ARG A 1 21 ? 12.897 -6.424 -0.477 1.00 65.50 21 A 1 ATOM 190 N NH2 . ARG A 1 21 ? 14.021 -6.289 1.450 1.00 63.46 21 A 1 ATOM 191 N N . MET A 1 22 ? 12.418 1.067 -3.192 1.00 95.73 22 A 1 ATOM 192 C CA . MET A 1 22 ? 13.041 1.505 -4.443 1.00 95.09 22 A 1 ATOM 193 C C . MET A 1 22 ? 13.959 2.716 -4.233 1.00 95.80 22 A 1 ATOM 194 O O . MET A 1 22 ? 14.911 2.901 -4.977 1.00 93.21 22 A 1 ATOM 195 C CB . MET A 1 22 ? 11.932 1.815 -5.449 1.00 93.44 22 A 1 ATOM 196 C CG . MET A 1 22 ? 12.428 1.678 -6.874 1.00 87.84 22 A 1 ATOM 197 S SD . MET A 1 22 ? 11.117 1.959 -8.078 1.00 79.49 22 A 1 ATOM 198 C CE . MET A 1 22 ? 12.030 1.646 -9.588 1.00 69.30 22 A 1 ATOM 199 N N . TRP A 1 23 ? 13.670 3.516 -3.225 1.00 93.11 23 A 1 ATOM 200 C CA . TRP A 1 23 ? 14.429 4.727 -2.902 1.00 91.57 23 A 1 ATOM 201 C C . TRP A 1 23 ? 15.527 4.468 -1.873 1.00 91.75 23 A 1 ATOM 202 O O . TRP A 1 23 ? 16.427 5.283 -1.739 1.00 86.71 23 A 1 ATOM 203 C CB . TRP A 1 23 ? 13.440 5.799 -2.418 1.00 88.76 23 A 1 ATOM 204 C CG . TRP A 1 23 ? 13.630 7.136 -3.053 1.00 82.42 23 A 1 ATOM 205 C CD1 . TRP A 1 23 ? 13.451 8.329 -2.444 1.00 76.24 23 A 1 ATOM 206 C CD2 . TRP A 1 23 ? 13.991 7.451 -4.422 1.00 81.58 23 A 1 ATOM 207 N NE1 . TRP A 1 23 ? 13.659 9.359 -3.344 1.00 75.18 23 A 1 ATOM 208 C CE2 . TRP A 1 23 ? 13.997 8.861 -4.570 1.00 79.84 23 A 1 ATOM 209 C CE3 . TRP A 1 23 ? 14.321 6.687 -5.558 1.00 72.31 23 A 1 ATOM 210 C CZ2 . TRP A 1 23 ? 14.307 9.484 -5.788 1.00 73.90 23 A 1 ATOM 211 C CZ3 . TRP A 1 23 ? 14.637 7.299 -6.761 1.00 69.49 23 A 1 ATOM 212 C CH2 . TRP A 1 23 ? 14.634 8.681 -6.881 1.00 70.12 23 A 1 ATOM 213 N N . ALA A 1 24 ? 15.444 3.377 -1.171 1.00 92.07 24 A 1 ATOM 214 C CA . ALA A 1 24 ? 16.432 2.979 -0.169 1.00 90.37 24 A 1 ATOM 215 C C . ALA A 1 24 ? 17.584 2.206 -0.811 1.00 88.51 24 A 1 ATOM 216 O O . ALA A 1 24 ? 18.732 2.414 -0.383 1.00 83.79 24 A 1 ATOM 217 C CB . ALA A 1 24 ? 15.739 2.149 0.912 1.00 84.99 24 A 1 ATOM 218 O OXT . ALA A 1 24 ? 17.307 1.409 -1.742 1.00 73.25 24 A 1 #