# 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_spkb13702 # _entry.id spkb13702 # 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 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" "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" "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 HIS 2 1 n LEU 3 1 n ARG 4 1 n ILE 5 1 n HIS 6 1 n PRO 7 1 n ARG 8 1 n ARG 9 1 n SER 10 1 n PRO 11 1 n PRO 12 1 n ARG 13 1 n ARG 14 1 n PRO 15 1 n ALA 16 1 n TRP 17 1 n THR 18 1 n LEU 19 1 n GLY 20 1 n ILE 21 1 n TRP 22 1 n SER 23 1 n LEU 24 1 n PHE 25 1 n TRP 26 1 n GLY 27 1 n CYS 28 1 n ILE 29 1 n VAL 30 1 n SER 31 1 n SER 32 1 n VAL 33 1 n TRP 34 1 n SER 35 # _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 @ 2025-07-10 11:35:28)" _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 82.80 _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 76.56 1 1 A HIS 2 2 72.13 1 2 A LEU 3 2 79.33 1 3 A ARG 4 2 72.69 1 4 A ILE 5 2 75.65 1 5 A HIS 6 2 67.08 1 6 A PRO 7 2 72.45 1 7 A ARG 8 2 64.97 1 8 A ARG 9 2 67.19 1 9 A SER 10 2 71.08 1 10 A PRO 11 2 72.84 1 11 A PRO 12 2 75.31 1 12 A ARG 13 2 68.05 1 13 A ARG 14 2 70.52 1 14 A PRO 15 2 85.88 1 15 A ALA 16 2 91.73 1 16 A TRP 17 2 83.39 1 17 A THR 18 2 90.68 1 18 A LEU 19 2 89.43 1 19 A GLY 20 2 96.09 1 20 A ILE 21 2 92.97 1 21 A TRP 22 2 90.08 1 22 A SER 23 2 94.62 1 23 A LEU 24 2 93.95 1 24 A PHE 25 2 92.74 1 25 A TRP 26 2 91.67 1 26 A GLY 27 2 97.21 1 27 A CYS 28 2 96.23 1 28 A ILE 29 2 95.07 1 29 A VAL 30 2 96.31 1 30 A SER 31 2 93.86 1 31 A SER 32 2 94.74 1 32 A VAL 33 2 94.92 1 33 A TRP 34 2 87.00 1 34 A SER 35 2 84.95 1 35 # _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 HIS . 2 A 2 A 3 1 n LEU . 3 A 3 A 4 1 n ARG . 4 A 4 A 5 1 n ILE . 5 A 5 A 6 1 n HIS . 6 A 6 A 7 1 n PRO . 7 A 7 A 8 1 n ARG . 8 A 8 A 9 1 n ARG . 9 A 9 A 10 1 n SER . 10 A 10 A 11 1 n PRO . 11 A 11 A 12 1 n PRO . 12 A 12 A 13 1 n ARG . 13 A 13 A 14 1 n ARG . 14 A 14 A 15 1 n PRO . 15 A 15 A 16 1 n ALA . 16 A 16 A 17 1 n TRP . 17 A 17 A 18 1 n THR . 18 A 18 A 19 1 n LEU . 19 A 19 A 20 1 n GLY . 20 A 20 A 21 1 n ILE . 21 A 21 A 22 1 n TRP . 22 A 22 A 23 1 n SER . 23 A 23 A 24 1 n LEU . 24 A 24 A 25 1 n PHE . 25 A 25 A 26 1 n TRP . 26 A 26 A 27 1 n GLY . 27 A 27 A 28 1 n CYS . 28 A 28 A 29 1 n ILE . 29 A 29 A 30 1 n VAL . 30 A 30 A 31 1 n SER . 31 A 31 A 32 1 n SER . 32 A 32 A 33 1 n VAL . 33 A 33 A 34 1 n TRP . 34 A 34 A 35 1 n SER . 35 A 35 # _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 ? 27.153 -13.636 26.659 1.00 80.89 1 A 1 ATOM 2 C CA . MET A 1 1 ? 26.301 -14.088 25.538 1.00 84.48 1 A 1 ATOM 3 C C . MET A 1 1 ? 25.447 -12.914 25.088 1.00 85.27 1 A 1 ATOM 4 O O . MET A 1 1 ? 24.611 -12.453 25.846 1.00 79.06 1 A 1 ATOM 5 C CB . MET A 1 1 ? 25.438 -15.280 25.968 1.00 79.72 1 A 1 ATOM 6 C CG . MET A 1 1 ? 26.286 -16.555 26.113 1.00 73.80 1 A 1 ATOM 7 S SD . MET A 1 1 ? 25.365 -17.945 26.806 1.00 68.96 1 A 1 ATOM 8 C CE . MET A 1 1 ? 26.542 -19.296 26.578 1.00 60.28 1 A 1 ATOM 9 N N . HIS A 1 2 ? 25.734 -12.339 23.925 1.00 82.53 2 A 1 ATOM 10 C CA . HIS A 1 2 ? 25.124 -11.091 23.460 1.00 82.05 2 A 1 ATOM 11 C C . HIS A 1 2 ? 23.940 -11.432 22.549 1.00 80.57 2 A 1 ATOM 12 O O . HIS A 1 2 ? 24.112 -11.651 21.353 1.00 76.70 2 A 1 ATOM 13 C CB . HIS A 1 2 ? 26.213 -10.231 22.795 1.00 78.57 2 A 1 ATOM 14 C CG . HIS A 1 2 ? 26.011 -8.741 22.938 1.00 71.51 2 A 1 ATOM 15 N ND1 . HIS A 1 2 ? 26.070 -8.024 24.118 1.00 62.43 2 A 1 ATOM 16 C CD2 . HIS A 1 2 ? 25.819 -7.838 21.929 1.00 63.56 2 A 1 ATOM 17 C CE1 . HIS A 1 2 ? 25.913 -6.723 23.814 1.00 60.65 2 A 1 ATOM 18 N NE2 . HIS A 1 2 ? 25.765 -6.568 22.495 1.00 62.72 2 A 1 ATOM 19 N N . LEU A 1 3 ? 22.748 -11.540 23.127 1.00 85.00 3 A 1 ATOM 20 C CA . LEU A 1 3 ? 21.508 -11.704 22.368 1.00 84.03 3 A 1 ATOM 21 C C . LEU A 1 3 ? 21.242 -10.412 21.598 1.00 84.42 3 A 1 ATOM 22 O O . LEU A 1 3 ? 20.662 -9.463 22.121 1.00 80.40 3 A 1 ATOM 23 C CB . LEU A 1 3 ? 20.357 -12.075 23.324 1.00 82.16 3 A 1 ATOM 24 C CG . LEU A 1 3 ? 20.233 -13.593 23.556 1.00 75.55 3 A 1 ATOM 25 C CD1 . LEU A 1 3 ? 19.619 -13.875 24.927 1.00 71.63 3 A 1 ATOM 26 C CD2 . LEU A 1 3 ? 19.352 -14.241 22.490 1.00 71.43 3 A 1 ATOM 27 N N . ARG A 1 4 ? 21.720 -10.346 20.341 1.00 84.48 4 A 1 ATOM 28 C CA . ARG A 1 4 ? 21.337 -9.289 19.406 1.00 82.97 4 A 1 ATOM 29 C C . ARG A 1 4 ? 19.860 -9.480 19.065 1.00 82.39 4 A 1 ATOM 30 O O . ARG A 1 4 ? 19.516 -10.194 18.131 1.00 77.75 4 A 1 ATOM 31 C CB . ARG A 1 4 ? 22.226 -9.288 18.151 1.00 80.40 4 A 1 ATOM 32 C CG . ARG A 1 4 ? 23.656 -8.806 18.440 1.00 74.73 4 A 1 ATOM 33 C CD . ARG A 1 4 ? 24.412 -8.603 17.123 1.00 73.16 4 A 1 ATOM 34 N NE . ARG A 1 4 ? 25.805 -8.164 17.353 1.00 67.04 4 A 1 ATOM 35 C CZ . ARG A 1 4 ? 26.650 -7.724 16.432 1.00 62.29 4 A 1 ATOM 36 N NH1 . ARG A 1 4 ? 26.313 -7.614 15.172 1.00 57.97 4 A 1 ATOM 37 N NH2 . ARG A 1 4 ? 27.870 -7.385 16.760 1.00 56.39 4 A 1 ATOM 38 N N . ILE A 1 5 ? 18.996 -8.851 19.852 1.00 82.81 5 A 1 ATOM 39 C CA . ILE A 1 5 ? 17.583 -8.690 19.513 1.00 79.52 5 A 1 ATOM 40 C C . ILE A 1 5 ? 17.553 -7.799 18.274 1.00 79.10 5 A 1 ATOM 41 O O . ILE A 1 5 ? 17.667 -6.581 18.363 1.00 74.70 5 A 1 ATOM 42 C CB . ILE A 1 5 ? 16.787 -8.112 20.700 1.00 76.43 5 A 1 ATOM 43 C CG1 . ILE A 1 5 ? 16.892 -9.046 21.934 1.00 72.70 5 A 1 ATOM 44 C CG2 . ILE A 1 5 ? 15.313 -7.920 20.293 1.00 72.05 5 A 1 ATOM 45 C CD1 . ILE A 1 5 ? 16.312 -8.447 23.225 1.00 67.91 5 A 1 ATOM 46 N N . HIS A 1 6 ? 17.487 -8.418 17.089 1.00 79.80 6 A 1 ATOM 47 C CA . HIS A 1 6 ? 17.233 -7.676 15.866 1.00 76.52 6 A 1 ATOM 48 C C . HIS A 1 6 ? 15.873 -6.991 16.022 1.00 75.39 6 A 1 ATOM 49 O O . HIS A 1 6 ? 14.872 -7.688 16.217 1.00 70.97 6 A 1 ATOM 50 C CB . HIS A 1 6 ? 17.258 -8.613 14.652 1.00 72.59 6 A 1 ATOM 51 C CG . HIS A 1 6 ? 18.656 -8.923 14.188 1.00 65.81 6 A 1 ATOM 52 N ND1 . HIS A 1 6 ? 19.412 -8.135 13.341 1.00 58.40 6 A 1 ATOM 53 C CD2 . HIS A 1 6 ? 19.425 -10.004 14.510 1.00 59.34 6 A 1 ATOM 54 C CE1 . HIS A 1 6 ? 20.602 -8.746 13.161 1.00 55.26 6 A 1 ATOM 55 N NE2 . HIS A 1 6 ? 20.648 -9.879 13.857 1.00 56.68 6 A 1 ATOM 56 N N . PRO A 1 7 ? 15.808 -5.648 15.973 1.00 74.03 7 A 1 ATOM 57 C CA . PRO A 1 7 ? 14.530 -4.973 15.990 1.00 73.88 7 A 1 ATOM 58 C C . PRO A 1 7 ? 13.741 -5.494 14.789 1.00 75.59 7 A 1 ATOM 59 O O . PRO A 1 7 ? 14.174 -5.362 13.643 1.00 72.18 7 A 1 ATOM 60 C CB . PRO A 1 7 ? 14.845 -3.470 15.932 1.00 70.80 7 A 1 ATOM 61 C CG . PRO A 1 7 ? 16.236 -3.405 15.297 1.00 68.00 7 A 1 ATOM 62 C CD . PRO A 1 7 ? 16.896 -4.709 15.742 1.00 72.70 7 A 1 ATOM 63 N N . ARG A 1 8 ? 12.600 -6.148 15.057 1.00 76.17 8 A 1 ATOM 64 C CA . ARG A 1 8 ? 11.627 -6.494 14.024 1.00 75.54 8 A 1 ATOM 65 C C . ARG A 1 8 ? 11.295 -5.191 13.311 1.00 75.93 8 A 1 ATOM 66 O O . ARG A 1 8 ? 10.585 -4.351 13.854 1.00 72.13 8 A 1 ATOM 67 C CB . ARG A 1 8 ? 10.365 -7.133 14.631 1.00 72.38 8 A 1 ATOM 68 C CG . ARG A 1 8 ? 10.536 -8.625 14.980 1.00 64.50 8 A 1 ATOM 69 C CD . ARG A 1 8 ? 9.212 -9.183 15.522 1.00 64.32 8 A 1 ATOM 70 N NE . ARG A 1 8 ? 9.275 -10.644 15.745 1.00 59.33 8 A 1 ATOM 71 C CZ . ARG A 1 8 ? 8.304 -11.400 16.250 1.00 54.08 8 A 1 ATOM 72 N NH1 . ARG A 1 8 ? 7.160 -10.898 16.637 1.00 51.35 8 A 1 ATOM 73 N NH2 . ARG A 1 8 ? 8.465 -12.691 16.378 1.00 48.98 8 A 1 ATOM 74 N N . ARG A 1 9 ? 11.870 -4.987 12.120 1.00 79.45 9 A 1 ATOM 75 C CA . ARG A 1 9 ? 11.474 -3.900 11.235 1.00 78.72 9 A 1 ATOM 76 C C . ARG A 1 9 ? 9.998 -4.125 10.948 1.00 79.88 9 A 1 ATOM 77 O O . ARG A 1 9 ? 9.651 -5.008 10.171 1.00 75.50 9 A 1 ATOM 78 C CB . ARG A 1 9 ? 12.315 -3.887 9.949 1.00 75.37 9 A 1 ATOM 79 C CG . ARG A 1 9 ? 13.739 -3.352 10.175 1.00 66.53 9 A 1 ATOM 80 C CD . ARG A 1 9 ? 14.497 -3.290 8.842 1.00 65.26 9 A 1 ATOM 81 N NE . ARG A 1 9 ? 15.853 -2.726 8.998 1.00 60.38 9 A 1 ATOM 82 C CZ . ARG A 1 9 ? 16.795 -2.676 8.062 1.00 54.91 9 A 1 ATOM 83 N NH1 . ARG A 1 9 ? 16.597 -3.153 6.860 1.00 52.67 9 A 1 ATOM 84 N NH2 . ARG A 1 9 ? 17.958 -2.140 8.315 1.00 50.38 9 A 1 ATOM 85 N N . SER A 1 10 ? 9.148 -3.393 11.647 1.00 74.51 10 A 1 ATOM 86 C CA . SER A 1 10 ? 7.727 -3.351 11.327 1.00 74.07 10 A 1 ATOM 87 C C . SER A 1 10 ? 7.611 -3.049 9.835 1.00 75.35 10 A 1 ATOM 88 O O . SER A 1 10 ? 8.290 -2.133 9.363 1.00 70.91 10 A 1 ATOM 89 C CB . SER A 1 10 ? 7.018 -2.273 12.147 1.00 70.06 10 A 1 ATOM 90 O OG . SER A 1 10 ? 7.177 -2.550 13.534 1.00 61.56 10 A 1 ATOM 91 N N . PRO A 1 11 ? 6.833 -3.828 9.065 1.00 74.34 11 A 1 ATOM 92 C CA . PRO A 1 11 ? 6.640 -3.522 7.659 1.00 74.51 11 A 1 ATOM 93 C C . PRO A 1 11 ? 6.171 -2.067 7.548 1.00 76.81 11 A 1 ATOM 94 O O . PRO A 1 11 ? 5.385 -1.623 8.394 1.00 73.19 11 A 1 ATOM 95 C CB . PRO A 1 11 ? 5.605 -4.533 7.148 1.00 70.94 11 A 1 ATOM 96 C CG . PRO A 1 11 ? 4.878 -4.984 8.417 1.00 67.58 11 A 1 ATOM 97 C CD . PRO A 1 11 ? 5.945 -4.881 9.497 1.00 72.52 11 A 1 ATOM 98 N N . PRO A 1 12 ? 6.672 -1.297 6.562 1.00 76.94 12 A 1 ATOM 99 C CA . PRO A 1 12 ? 6.240 0.075 6.373 1.00 77.46 12 A 1 ATOM 100 C C . PRO A 1 12 ? 4.720 0.057 6.227 1.00 79.20 12 A 1 ATOM 101 O O . PRO A 1 12 ? 4.177 -0.475 5.258 1.00 74.81 12 A 1 ATOM 102 C CB . PRO A 1 12 ? 6.982 0.582 5.125 1.00 74.04 12 A 1 ATOM 103 C CG . PRO A 1 12 ? 7.365 -0.698 4.375 1.00 69.93 12 A 1 ATOM 104 C CD . PRO A 1 12 ? 7.551 -1.722 5.486 1.00 74.80 12 A 1 ATOM 105 N N . ARG A 1 13 ? 4.024 0.560 7.250 1.00 81.30 13 A 1 ATOM 106 C CA . ARG A 1 13 ? 2.576 0.724 7.211 1.00 81.51 13 A 1 ATOM 107 C C . ARG A 1 13 ? 2.293 1.639 6.028 1.00 83.18 13 A 1 ATOM 108 O O . ARG A 1 13 ? 2.662 2.806 6.065 1.00 78.86 13 A 1 ATOM 109 C CB . ARG A 1 13 ? 2.037 1.312 8.528 1.00 77.55 13 A 1 ATOM 110 C CG . ARG A 1 13 ? 1.991 0.277 9.668 1.00 67.40 13 A 1 ATOM 111 C CD . ARG A 1 13 ? 1.357 0.894 10.923 1.00 66.26 13 A 1 ATOM 112 N NE . ARG A 1 13 ? 1.160 -0.113 11.992 1.00 60.10 13 A 1 ATOM 113 C CZ . ARG A 1 13 ? 0.568 0.096 13.163 1.00 53.26 13 A 1 ATOM 114 N NH1 . ARG A 1 13 ? 0.109 1.272 13.510 1.00 50.37 13 A 1 ATOM 115 N NH2 . ARG A 1 13 ? 0.418 -0.883 14.015 1.00 48.74 13 A 1 ATOM 116 N N . ARG A 1 14 ? 1.693 1.114 4.981 1.00 81.98 14 A 1 ATOM 117 C CA . ARG A 1 14 ? 1.200 1.939 3.879 1.00 83.51 14 A 1 ATOM 118 C C . ARG A 1 14 ? 0.334 3.032 4.495 1.00 86.14 14 A 1 ATOM 119 O O . ARG A 1 14 ? -0.568 2.696 5.272 1.00 82.62 14 A 1 ATOM 120 C CB . ARG A 1 14 ? 0.397 1.116 2.866 1.00 79.32 14 A 1 ATOM 121 C CG . ARG A 1 14 ? 1.302 0.262 1.966 1.00 69.81 14 A 1 ATOM 122 C CD . ARG A 1 14 ? 0.465 -0.438 0.893 1.00 68.33 14 A 1 ATOM 123 N NE . ARG A 1 14 ? 1.321 -1.218 -0.025 1.00 62.03 14 A 1 ATOM 124 C CZ . ARG A 1 14 ? 0.896 -1.966 -1.032 1.00 56.89 14 A 1 ATOM 125 N NH1 . ARG A 1 14 ? -0.375 -2.093 -1.312 1.00 53.33 14 A 1 ATOM 126 N NH2 . ARG A 1 14 ? 1.751 -2.605 -1.789 1.00 51.77 14 A 1 ATOM 127 N N . PRO A 1 15 ? 0.637 4.307 4.246 1.00 87.42 15 A 1 ATOM 128 C CA . PRO A 1 15 ? -0.140 5.381 4.820 1.00 88.93 15 A 1 ATOM 129 C C . PRO A 1 15 ? -1.597 5.217 4.381 1.00 91.04 15 A 1 ATOM 130 O O . PRO A 1 15 ? -1.869 4.940 3.211 1.00 88.01 15 A 1 ATOM 131 C CB . PRO A 1 15 ? 0.524 6.681 4.340 1.00 84.97 15 A 1 ATOM 132 C CG . PRO A 1 15 ? 1.303 6.267 3.094 1.00 78.69 15 A 1 ATOM 133 C CD . PRO A 1 15 ? 1.669 4.813 3.367 1.00 82.09 15 A 1 ATOM 134 N N . ALA A 1 16 ? -2.533 5.374 5.317 1.00 90.84 16 A 1 ATOM 135 C CA . ALA A 1 16 ? -3.970 5.243 5.047 1.00 92.35 16 A 1 ATOM 136 C C . ALA A 1 16 ? -4.430 6.148 3.890 1.00 93.97 16 A 1 ATOM 137 O O . ALA A 1 16 ? -5.343 5.802 3.149 1.00 91.85 16 A 1 ATOM 138 C CB . ALA A 1 16 ? -4.723 5.574 6.338 1.00 89.64 16 A 1 ATOM 139 N N . TRP A 1 17 ? -3.717 7.266 3.680 1.00 91.75 17 A 1 ATOM 140 C CA . TRP A 1 17 ? -3.919 8.167 2.547 1.00 92.73 17 A 1 ATOM 141 C C . TRP A 1 17 ? -3.770 7.475 1.186 1.00 94.64 17 A 1 ATOM 142 O O . TRP A 1 17 ? -4.568 7.721 0.282 1.00 92.76 17 A 1 ATOM 143 C CB . TRP A 1 17 ? -2.933 9.319 2.678 1.00 90.48 17 A 1 ATOM 144 C CG . TRP A 1 17 ? -3.075 10.356 1.627 1.00 85.56 17 A 1 ATOM 145 C CD1 . TRP A 1 17 ? -4.143 11.178 1.486 1.00 78.63 17 A 1 ATOM 146 C CD2 . TRP A 1 17 ? -2.140 10.709 0.561 1.00 83.09 17 A 1 ATOM 147 N NE1 . TRP A 1 17 ? -3.926 12.035 0.412 1.00 77.30 17 A 1 ATOM 148 C CE2 . TRP A 1 17 ? -2.703 11.792 -0.177 1.00 82.77 17 A 1 ATOM 149 C CE3 . TRP A 1 17 ? -0.870 10.239 0.166 1.00 74.90 17 A 1 ATOM 150 C CZ2 . TRP A 1 17 ? -2.021 12.391 -1.259 1.00 77.20 17 A 1 ATOM 151 C CZ3 . TRP A 1 17 ? -0.191 10.832 -0.912 1.00 72.87 17 A 1 ATOM 152 C CH2 . TRP A 1 17 ? -0.764 11.901 -1.615 1.00 72.80 17 A 1 ATOM 153 N N . THR A 1 18 ? -2.812 6.543 1.044 1.00 94.44 18 A 1 ATOM 154 C CA . THR A 1 18 ? -2.637 5.786 -0.205 1.00 94.99 18 A 1 ATOM 155 C C . THR A 1 18 ? -3.845 4.902 -0.503 1.00 96.00 18 A 1 ATOM 156 O O . THR A 1 18 ? -4.232 4.771 -1.660 1.00 95.19 18 A 1 ATOM 157 C CB . THR A 1 18 ? -1.379 4.906 -0.142 1.00 93.68 18 A 1 ATOM 158 O OG1 . THR A 1 18 ? -0.259 5.677 0.221 1.00 82.14 18 A 1 ATOM 159 C CG2 . THR A 1 18 ? -1.036 4.255 -1.477 1.00 78.29 18 A 1 ATOM 160 N N . LEU A 1 19 ? -4.464 4.325 0.522 1.00 94.69 19 A 1 ATOM 161 C CA . LEU A 1 19 ? -5.702 3.562 0.364 1.00 94.49 19 A 1 ATOM 162 C C . LEU A 1 19 ? -6.867 4.478 -0.024 1.00 95.60 19 A 1 ATOM 163 O O . LEU A 1 19 ? -7.649 4.117 -0.893 1.00 94.90 19 A 1 ATOM 164 C CB . LEU A 1 19 ? -6.019 2.796 1.659 1.00 93.23 19 A 1 ATOM 165 C CG . LEU A 1 19 ? -5.015 1.681 2.009 1.00 84.25 19 A 1 ATOM 166 C CD1 . LEU A 1 19 ? -5.351 1.105 3.383 1.00 79.51 19 A 1 ATOM 167 C CD2 . LEU A 1 19 ? -5.047 0.545 0.988 1.00 78.77 19 A 1 ATOM 168 N N . GLY A 1 20 ? -6.938 5.666 0.563 1.00 95.88 20 A 1 ATOM 169 C CA . GLY A 1 20 ? -7.956 6.660 0.214 1.00 95.78 20 A 1 ATOM 170 C C . GLY A 1 20 ? -7.888 7.092 -1.253 1.00 96.70 20 A 1 ATOM 171 O O . GLY A 1 20 ? -8.898 7.046 -1.951 1.00 96.02 20 A 1 ATOM 172 N N . ILE A 1 21 ? -6.694 7.419 -1.745 1.00 96.60 21 A 1 ATOM 173 C CA . ILE A 1 21 ? -6.494 7.768 -3.163 1.00 96.55 21 A 1 ATOM 174 C C . ILE A 1 21 ? -6.850 6.594 -4.067 1.00 97.19 21 A 1 ATOM 175 O O . ILE A 1 21 ? -7.517 6.786 -5.082 1.00 96.87 21 A 1 ATOM 176 C CB . ILE A 1 21 ? -5.043 8.214 -3.420 1.00 95.76 21 A 1 ATOM 177 C CG1 . ILE A 1 21 ? -4.790 9.556 -2.710 1.00 91.29 21 A 1 ATOM 178 C CG2 . ILE A 1 21 ? -4.755 8.363 -4.928 1.00 89.33 21 A 1 ATOM 179 C CD1 . ILE A 1 21 ? -3.317 9.930 -2.731 1.00 80.19 21 A 1 ATOM 180 N N . TRP A 1 22 ? -6.429 5.379 -3.693 1.00 96.79 22 A 1 ATOM 181 C CA . TRP A 1 22 ? -6.740 4.184 -4.473 1.00 96.73 22 A 1 ATOM 182 C C . TRP A 1 22 ? -8.246 3.946 -4.556 1.00 97.29 22 A 1 ATOM 183 O O . TRP A 1 22 ? -8.761 3.670 -5.637 1.00 96.98 22 A 1 ATOM 184 C CB . TRP A 1 22 ? -6.022 2.981 -3.865 1.00 96.10 22 A 1 ATOM 185 C CG . TRP A 1 22 ? -6.108 1.769 -4.725 1.00 91.50 22 A 1 ATOM 186 C CD1 . TRP A 1 22 ? -7.069 0.812 -4.651 1.00 85.40 22 A 1 ATOM 187 C CD2 . TRP A 1 22 ? -5.247 1.392 -5.837 1.00 89.82 22 A 1 ATOM 188 N NE1 . TRP A 1 22 ? -6.850 -0.134 -5.650 1.00 85.26 22 A 1 ATOM 189 C CE2 . TRP A 1 22 ? -5.743 0.184 -6.401 1.00 89.12 22 A 1 ATOM 190 C CE3 . TRP A 1 22 ? -4.094 1.955 -6.416 1.00 84.74 22 A 1 ATOM 191 C CZ2 . TRP A 1 22 ? -5.119 -0.433 -7.504 1.00 86.06 22 A 1 ATOM 192 C CZ3 . TRP A 1 22 ? -3.468 1.340 -7.514 1.00 82.67 22 A 1 ATOM 193 C CH2 . TRP A 1 22 ? -3.980 0.155 -8.057 1.00 82.68 22 A 1 ATOM 194 N N . SER A 1 23 ? -8.967 4.094 -3.446 1.00 97.37 23 A 1 ATOM 195 C CA . SER A 1 23 ? -10.425 3.963 -3.420 1.00 97.31 23 A 1 ATOM 196 C C . SER A 1 23 ? -11.126 5.027 -4.268 1.00 97.58 23 A 1 ATOM 197 O O . SER A 1 23 ? -12.075 4.704 -4.974 1.00 97.03 23 A 1 ATOM 198 C CB . SER A 1 23 ? -10.942 4.051 -1.984 1.00 96.63 23 A 1 ATOM 199 O OG . SER A 1 23 ? -10.452 2.961 -1.224 1.00 81.80 23 A 1 ATOM 200 N N . LEU A 1 24 ? -10.652 6.269 -4.235 1.00 97.77 24 A 1 ATOM 201 C CA . LEU A 1 24 ? -11.194 7.339 -5.079 1.00 97.67 24 A 1 ATOM 202 C C . LEU A 1 24 ? -10.940 7.063 -6.561 1.00 97.75 24 A 1 ATOM 203 O O . LEU A 1 24 ? -11.868 7.145 -7.365 1.00 97.32 24 A 1 ATOM 204 C CB . LEU A 1 24 ? -10.578 8.687 -4.675 1.00 97.43 24 A 1 ATOM 205 C CG . LEU A 1 24 ? -11.084 9.230 -3.327 1.00 91.92 24 A 1 ATOM 206 C CD1 . LEU A 1 24 ? -10.257 10.454 -2.929 1.00 84.97 24 A 1 ATOM 207 C CD2 . LEU A 1 24 ? -12.556 9.639 -3.383 1.00 86.74 24 A 1 ATOM 208 N N . PHE A 1 25 ? -9.714 6.672 -6.915 1.00 97.38 25 A 1 ATOM 209 C CA . PHE A 1 25 ? -9.355 6.338 -8.291 1.00 97.22 25 A 1 ATOM 210 C C . PHE A 1 25 ? -10.192 5.172 -8.829 1.00 97.39 25 A 1 ATOM 211 O O . PHE A 1 25 ? -10.763 5.263 -9.917 1.00 97.10 25 A 1 ATOM 212 C CB . PHE A 1 25 ? -7.859 6.015 -8.327 1.00 96.90 25 A 1 ATOM 213 C CG . PHE A 1 25 ? -7.350 5.696 -9.712 1.00 92.79 25 A 1 ATOM 214 C CD1 . PHE A 1 25 ? -7.049 4.372 -10.072 1.00 88.63 25 A 1 ATOM 215 C CD2 . PHE A 1 25 ? -7.185 6.730 -10.647 1.00 89.38 25 A 1 ATOM 216 C CE1 . PHE A 1 25 ? -6.570 4.089 -11.358 1.00 87.13 25 A 1 ATOM 217 C CE2 . PHE A 1 25 ? -6.710 6.441 -11.931 1.00 87.52 25 A 1 ATOM 218 C CZ . PHE A 1 25 ? -6.403 5.125 -12.288 1.00 88.66 25 A 1 ATOM 219 N N . TRP A 1 26 ? -10.324 4.106 -8.027 1.00 97.10 26 A 1 ATOM 220 C CA . TRP A 1 26 ? -11.149 2.956 -8.392 1.00 96.93 26 A 1 ATOM 221 C C . TRP A 1 26 ? -12.625 3.330 -8.507 1.00 97.27 26 A 1 ATOM 222 O O . TRP A 1 26 ? -13.284 2.948 -9.471 1.00 96.79 26 A 1 ATOM 223 C CB . TRP A 1 26 ? -10.934 1.847 -7.367 1.00 96.34 26 A 1 ATOM 224 C CG . TRP A 1 26 ? -11.507 0.542 -7.801 1.00 92.76 26 A 1 ATOM 225 C CD1 . TRP A 1 26 ? -12.695 0.023 -7.401 1.00 87.98 26 A 1 ATOM 226 C CD2 . TRP A 1 26 ? -10.955 -0.397 -8.760 1.00 91.34 26 A 1 ATOM 227 N NE1 . TRP A 1 26 ? -12.905 -1.186 -8.055 1.00 88.22 26 A 1 ATOM 228 C CE2 . TRP A 1 26 ? -11.864 -1.482 -8.897 1.00 91.06 26 A 1 ATOM 229 C CE3 . TRP A 1 26 ? -9.771 -0.440 -9.524 1.00 87.87 26 A 1 ATOM 230 C CZ2 . TRP A 1 26 ? -11.611 -2.561 -9.767 1.00 88.04 26 A 1 ATOM 231 C CZ3 . TRP A 1 26 ? -9.515 -1.519 -10.387 1.00 85.82 26 A 1 ATOM 232 C CH2 . TRP A 1 26 ? -10.430 -2.568 -10.512 1.00 85.90 26 A 1 ATOM 233 N N . GLY A 1 27 ? -13.134 4.118 -7.565 1.00 97.56 27 A 1 ATOM 234 C CA . GLY A 1 27 ? -14.506 4.628 -7.603 1.00 97.22 27 A 1 ATOM 235 C C . GLY A 1 27 ? -14.797 5.461 -8.855 1.00 97.44 27 A 1 ATOM 236 O O . GLY A 1 27 ? -15.828 5.256 -9.496 1.00 96.61 27 A 1 ATOM 237 N N . CYS A 1 28 ? -13.869 6.338 -9.262 1.00 97.88 28 A 1 ATOM 238 C CA . CYS A 1 28 ? -14.002 7.113 -10.497 1.00 97.84 28 A 1 ATOM 239 C C . CYS A 1 28 ? -14.033 6.223 -11.745 1.00 97.89 28 A 1 ATOM 240 O O . CYS A 1 28 ? -14.867 6.446 -12.618 1.00 97.10 28 A 1 ATOM 241 C CB . CYS A 1 28 ? -12.854 8.123 -10.600 1.00 97.42 28 A 1 ATOM 242 S SG . CYS A 1 28 ? -13.069 9.462 -9.392 1.00 89.26 28 A 1 ATOM 243 N N . ILE A 1 29 ? -13.163 5.208 -11.817 1.00 97.63 29 A 1 ATOM 244 C CA . ILE A 1 29 ? -13.157 4.270 -12.950 1.00 97.31 29 A 1 ATOM 245 C C . ILE A 1 29 ? -14.481 3.514 -13.029 1.00 97.41 29 A 1 ATOM 246 O O . ILE A 1 29 ? -15.103 3.489 -14.089 1.00 97.07 29 A 1 ATOM 247 C CB . ILE A 1 29 ? -11.960 3.300 -12.859 1.00 96.98 29 A 1 ATOM 248 C CG1 . ILE A 1 29 ? -10.646 4.063 -13.116 1.00 94.80 29 A 1 ATOM 249 C CG2 . ILE A 1 29 ? -12.096 2.149 -13.878 1.00 93.52 29 A 1 ATOM 250 C CD1 . ILE A 1 29 ? -9.399 3.257 -12.760 1.00 85.86 29 A 1 ATOM 251 N N . VAL A 1 30 ? -14.918 2.925 -11.909 1.00 97.72 30 A 1 ATOM 252 C CA . VAL A 1 30 ? -16.173 2.161 -11.878 1.00 97.51 30 A 1 ATOM 253 C C . VAL A 1 30 ? -17.361 3.054 -12.242 1.00 97.44 30 A 1 ATOM 254 O O . VAL A 1 30 ? -18.178 2.665 -13.071 1.00 97.00 30 A 1 ATOM 255 C CB . VAL A 1 30 ? -16.365 1.487 -10.508 1.00 96.93 30 A 1 ATOM 256 C CG1 . VAL A 1 30 ? -17.731 0.807 -10.380 1.00 93.75 30 A 1 ATOM 257 C CG2 . VAL A 1 30 ? -15.303 0.406 -10.288 1.00 93.80 30 A 1 ATOM 258 N N . SER A 1 31 ? -17.414 4.268 -11.687 1.00 97.50 31 A 1 ATOM 259 C CA . SER A 1 31 ? -18.471 5.227 -12.016 1.00 97.18 31 A 1 ATOM 260 C C . SER A 1 31 ? -18.449 5.643 -13.486 1.00 97.27 31 A 1 ATOM 261 O O . SER A 1 31 ? -19.507 5.772 -14.088 1.00 96.16 31 A 1 ATOM 262 C CB . SER A 1 31 ? -18.340 6.464 -11.133 1.00 96.26 31 A 1 ATOM 263 O OG . SER A 1 31 ? -19.469 7.300 -11.291 1.00 78.80 31 A 1 ATOM 264 N N . SER A 1 32 ? -17.261 5.830 -14.078 1.00 97.48 32 A 1 ATOM 265 C CA . SER A 1 32 ? -17.131 6.213 -15.490 1.00 97.44 32 A 1 ATOM 266 C C . SER A 1 32 ? -17.496 5.088 -16.454 1.00 97.47 32 A 1 ATOM 267 O O . SER A 1 32 ? -17.944 5.373 -17.563 1.00 95.90 32 A 1 ATOM 268 C CB . SER A 1 32 ? -15.701 6.668 -15.767 1.00 96.86 32 A 1 ATOM 269 O OG . SER A 1 32 ? -15.582 7.147 -17.092 1.00 83.28 32 A 1 ATOM 270 N N . VAL A 1 33 ? -17.272 3.829 -16.062 1.00 97.41 33 A 1 ATOM 271 C CA . VAL A 1 33 ? -17.613 2.660 -16.896 1.00 96.93 33 A 1 ATOM 272 C C . VAL A 1 33 ? -19.104 2.332 -16.812 1.00 96.81 33 A 1 ATOM 273 O O . VAL A 1 33 ? -19.673 1.799 -17.763 1.00 95.52 33 A 1 ATOM 274 C CB . VAL A 1 33 ? -16.741 1.454 -16.487 1.00 96.12 33 A 1 ATOM 275 C CG1 . VAL A 1 33 ? -17.150 0.145 -17.165 1.00 91.19 33 A 1 ATOM 276 C CG2 . VAL A 1 33 ? -15.273 1.699 -16.863 1.00 90.49 33 A 1 ATOM 277 N N . TRP A 1 34 ? -19.722 2.651 -15.663 1.00 95.63 34 A 1 ATOM 278 C CA . TRP A 1 34 ? -21.125 2.324 -15.410 1.00 95.07 34 A 1 ATOM 279 C C . TRP A 1 34 ? -22.096 3.451 -15.776 1.00 95.25 34 A 1 ATOM 280 O O . TRP A 1 34 ? -23.302 3.223 -15.807 1.00 93.38 34 A 1 ATOM 281 C CB . TRP A 1 34 ? -21.271 1.900 -13.945 1.00 93.57 34 A 1 ATOM 282 C CG . TRP A 1 34 ? -22.329 0.878 -13.706 1.00 89.72 34 A 1 ATOM 283 C CD1 . TRP A 1 34 ? -23.642 1.123 -13.505 1.00 82.58 34 A 1 ATOM 284 C CD2 . TRP A 1 34 ? -22.175 -0.571 -13.686 1.00 86.53 34 A 1 ATOM 285 N NE1 . TRP A 1 34 ? -24.320 -0.078 -13.359 1.00 81.93 34 A 1 ATOM 286 C CE2 . TRP A 1 34 ? -23.456 -1.150 -13.460 1.00 85.49 34 A 1 ATOM 287 C CE3 . TRP A 1 34 ? -21.080 -1.449 -13.837 1.00 80.31 34 A 1 ATOM 288 C CZ2 . TRP A 1 34 ? -23.645 -2.545 -13.389 1.00 82.14 34 A 1 ATOM 289 C CZ3 . TRP A 1 34 ? -21.267 -2.836 -13.763 1.00 77.85 34 A 1 ATOM 290 C CH2 . TRP A 1 34 ? -22.535 -3.385 -13.544 1.00 78.61 34 A 1 ATOM 291 N N . SER A 1 35 ? -21.575 4.656 -16.047 1.00 92.60 35 A 1 ATOM 292 C CA . SER A 1 35 ? -22.381 5.818 -16.452 1.00 91.77 35 A 1 ATOM 293 C C . SER A 1 35 ? -22.505 5.932 -17.969 1.00 88.48 35 A 1 ATOM 294 O O . SER A 1 35 ? -23.596 6.338 -18.424 1.00 82.16 35 A 1 ATOM 295 C CB . SER A 1 35 ? -21.775 7.094 -15.877 1.00 87.10 35 A 1 ATOM 296 O OG . SER A 1 35 ? -22.648 8.174 -16.168 1.00 76.48 35 A 1 ATOM 297 O OXT . SER A 1 35 ? -21.498 5.641 -18.659 1.00 76.03 35 A 1 #