# 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_spkb26609 # _entry.id spkb26609 # 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" "C4 H8 N2 O3" 132.118 ASN y ASPARAGINE C([C@@H](C(=O)O)N)C(=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" "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" "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" "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 GLU 2 1 n LYS 3 1 n ASN 4 1 n GLU 5 1 n ARG 6 1 n PHE 7 1 n LYS 8 1 n MET 9 1 n HIS 10 1 n LYS 11 1 n VAL 12 1 n LYS 13 1 n LYS 14 1 n ARG 15 1 n TRP 16 1 n VAL 17 1 n THR 18 1 n ILE 19 1 n SER 20 1 n VAL 21 1 n ALA 22 1 n SER 23 1 n ALA 24 1 n THR 25 1 n MET 26 1 n LEU 27 1 n ALA 28 1 n SER 29 1 n ALA 30 1 n LEU 31 1 n GLY 32 1 n ALA 33 1 n SER 34 1 n VAL 35 1 n ALA 36 1 n SER 37 1 n ALA 38 # _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 22:07:08)" _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 85.26 _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 76.39 1 1 A GLU 2 2 78.15 1 2 A LYS 3 2 79.51 1 3 A ASN 4 2 79.33 1 4 A GLU 5 2 79.04 1 5 A ARG 6 2 76.94 1 6 A PHE 7 2 78.76 1 7 A LYS 8 2 80.05 1 8 A MET 9 2 81.78 1 9 A HIS 10 2 78.74 1 10 A LYS 11 2 81.89 1 11 A VAL 12 2 89.49 1 12 A LYS 13 2 83.52 1 13 A LYS 14 2 83.98 1 14 A ARG 15 2 79.26 1 15 A TRP 16 2 81.01 1 16 A VAL 17 2 93.48 1 17 A THR 18 2 92.60 1 18 A ILE 19 2 92.95 1 19 A SER 20 2 92.40 1 20 A VAL 21 2 94.00 1 21 A ALA 22 2 96.28 1 22 A SER 23 2 93.35 1 23 A ALA 24 2 96.67 1 24 A THR 25 2 92.58 1 25 A MET 26 2 88.41 1 26 A LEU 27 2 89.45 1 27 A ALA 28 2 95.03 1 28 A SER 29 2 91.25 1 29 A ALA 30 2 94.06 1 30 A LEU 31 2 89.04 1 31 A GLY 32 2 92.22 1 32 A ALA 33 2 91.74 1 33 A SER 34 2 87.39 1 34 A VAL 35 2 85.31 1 35 A ALA 36 2 89.48 1 36 A SER 37 2 83.53 1 37 A ALA 38 2 78.46 1 38 # _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 ASN . 4 A 4 A 5 1 n GLU . 5 A 5 A 6 1 n ARG . 6 A 6 A 7 1 n PHE . 7 A 7 A 8 1 n LYS . 8 A 8 A 9 1 n MET . 9 A 9 A 10 1 n HIS . 10 A 10 A 11 1 n LYS . 11 A 11 A 12 1 n VAL . 12 A 12 A 13 1 n LYS . 13 A 13 A 14 1 n LYS . 14 A 14 A 15 1 n ARG . 15 A 15 A 16 1 n TRP . 16 A 16 A 17 1 n VAL . 17 A 17 A 18 1 n THR . 18 A 18 A 19 1 n ILE . 19 A 19 A 20 1 n SER . 20 A 20 A 21 1 n VAL . 21 A 21 A 22 1 n ALA . 22 A 22 A 23 1 n SER . 23 A 23 A 24 1 n ALA . 24 A 24 A 25 1 n THR . 25 A 25 A 26 1 n MET . 26 A 26 A 27 1 n LEU . 27 A 27 A 28 1 n ALA . 28 A 28 A 29 1 n SER . 29 A 29 A 30 1 n ALA . 30 A 30 A 31 1 n LEU . 31 A 31 A 32 1 n GLY . 32 A 32 A 33 1 n ALA . 33 A 33 A 34 1 n SER . 34 A 34 A 35 1 n VAL . 35 A 35 A 36 1 n ALA . 36 A 36 A 37 1 n SER . 37 A 37 A 38 1 n ALA . 38 A 38 # _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 ? -25.382 -3.178 8.959 1.00 83.46 1 A 1 ATOM 2 C CA . MET A 1 1 ? -24.527 -2.075 8.465 1.00 86.19 1 A 1 ATOM 3 C C . MET A 1 1 ? -23.020 -2.368 8.543 1.00 87.22 1 A 1 ATOM 4 O O . MET A 1 1 ? -22.286 -1.839 7.729 1.00 81.11 1 A 1 ATOM 5 C CB . MET A 1 1 ? -24.908 -0.758 9.148 1.00 79.10 1 A 1 ATOM 6 C CG . MET A 1 1 ? -26.196 -0.180 8.520 1.00 72.34 1 A 1 ATOM 7 S SD . MET A 1 1 ? -26.824 1.269 9.392 1.00 64.23 1 A 1 ATOM 8 C CE . MET A 1 1 ? -28.166 1.784 8.296 1.00 57.45 1 A 1 ATOM 9 N N . GLU A 1 2 ? -22.551 -3.275 9.399 1.00 86.98 2 A 1 ATOM 10 C CA . GLU A 1 2 ? -21.116 -3.583 9.598 1.00 89.32 2 A 1 ATOM 11 C C . GLU A 1 2 ? -20.354 -4.108 8.371 1.00 89.72 2 A 1 ATOM 12 O O . GLU A 1 2 ? -19.164 -3.824 8.201 1.00 86.63 2 A 1 ATOM 13 C CB . GLU A 1 2 ? -20.982 -4.632 10.702 1.00 85.55 2 A 1 ATOM 14 C CG . GLU A 1 2 ? -21.026 -4.030 12.103 1.00 71.51 2 A 1 ATOM 15 C CD . GLU A 1 2 ? -20.826 -5.168 13.087 1.00 66.80 2 A 1 ATOM 16 O OE1 . GLU A 1 2 ? -19.646 -5.535 13.321 1.00 61.61 2 A 1 ATOM 17 O OE2 . GLU A 1 2 ? -21.850 -5.723 13.494 1.00 65.22 2 A 1 ATOM 18 N N . LYS A 1 3 ? -21.005 -4.879 7.473 1.00 87.40 3 A 1 ATOM 19 C CA . LYS A 1 3 ? -20.310 -5.466 6.310 1.00 88.04 3 A 1 ATOM 20 C C . LYS A 1 3 ? -19.792 -4.406 5.329 1.00 88.58 3 A 1 ATOM 21 O O . LYS A 1 3 ? -18.744 -4.610 4.720 1.00 86.29 3 A 1 ATOM 22 C CB . LYS A 1 3 ? -21.212 -6.493 5.598 1.00 84.70 3 A 1 ATOM 23 C CG . LYS A 1 3 ? -21.315 -7.822 6.369 1.00 78.46 3 A 1 ATOM 24 C CD . LYS A 1 3 ? -22.103 -8.883 5.579 1.00 73.88 3 A 1 ATOM 25 C CE . LYS A 1 3 ? -22.141 -10.212 6.341 1.00 66.62 3 A 1 ATOM 26 N NZ . LYS A 1 3 ? -22.909 -11.269 5.619 1.00 61.63 3 A 1 ATOM 27 N N . ASN A 1 4 ? -20.485 -3.271 5.196 1.00 85.90 4 A 1 ATOM 28 C CA . ASN A 1 4 ? -20.105 -2.195 4.273 1.00 86.60 4 A 1 ATOM 29 C C . ASN A 1 4 ? -18.869 -1.423 4.778 1.00 87.74 4 A 1 ATOM 30 O O . ASN A 1 4 ? -17.967 -1.110 3.999 1.00 86.35 4 A 1 ATOM 31 C CB . ASN A 1 4 ? -21.339 -1.301 4.057 1.00 82.19 4 A 1 ATOM 32 C CG . ASN A 1 4 ? -21.255 -0.489 2.774 1.00 73.76 4 A 1 ATOM 33 O OD1 . ASN A 1 4 ? -20.249 0.089 2.418 1.00 65.92 4 A 1 ATOM 34 N ND2 . ASN A 1 4 ? -22.328 -0.422 2.018 1.00 66.16 4 A 1 ATOM 35 N N . GLU A 1 5 ? -18.775 -1.201 6.085 1.00 86.85 5 A 1 ATOM 36 C CA . GLU A 1 5 ? -17.631 -0.554 6.740 1.00 87.89 5 A 1 ATOM 37 C C . GLU A 1 5 ? -16.354 -1.394 6.610 1.00 89.17 5 A 1 ATOM 38 O O . GLU A 1 5 ? -15.300 -0.880 6.223 1.00 87.86 5 A 1 ATOM 39 C CB . GLU A 1 5 ? -17.979 -0.314 8.214 1.00 86.23 5 A 1 ATOM 40 C CG . GLU A 1 5 ? -19.002 0.814 8.419 1.00 76.13 5 A 1 ATOM 41 C CD . GLU A 1 5 ? -18.356 2.169 8.142 1.00 70.26 5 A 1 ATOM 42 O OE1 . GLU A 1 5 ? -18.668 2.755 7.072 1.00 62.03 5 A 1 ATOM 43 O OE2 . GLU A 1 5 ? -17.500 2.565 8.948 1.00 64.97 5 A 1 ATOM 44 N N . ARG A 1 6 ? -16.445 -2.730 6.800 1.00 88.26 6 A 1 ATOM 45 C CA . ARG A 1 6 ? -15.298 -3.639 6.608 1.00 89.38 6 A 1 ATOM 46 C C . ARG A 1 6 ? -14.818 -3.661 5.159 1.00 90.29 6 A 1 ATOM 47 O O . ARG A 1 6 ? -13.612 -3.672 4.915 1.00 87.60 6 A 1 ATOM 48 C CB . ARG A 1 6 ? -15.629 -5.057 7.087 1.00 87.47 6 A 1 ATOM 49 C CG . ARG A 1 6 ? -15.785 -5.140 8.612 1.00 81.02 6 A 1 ATOM 50 C CD . ARG A 1 6 ? -15.783 -6.610 9.058 1.00 77.14 6 A 1 ATOM 51 N NE . ARG A 1 6 ? -16.166 -6.761 10.470 1.00 68.62 6 A 1 ATOM 52 C CZ . ARG A 1 6 ? -15.681 -7.619 11.354 1.00 63.36 6 A 1 ATOM 53 N NH1 . ARG A 1 6 ? -14.705 -8.444 11.080 1.00 59.18 6 A 1 ATOM 54 N NH2 . ARG A 1 6 ? -16.200 -7.671 12.553 1.00 54.06 6 A 1 ATOM 55 N N . PHE A 1 7 ? -15.734 -3.612 4.182 1.00 88.15 7 A 1 ATOM 56 C CA . PHE A 1 7 ? -15.381 -3.532 2.760 1.00 86.90 7 A 1 ATOM 57 C C . PHE A 1 7 ? -14.689 -2.210 2.404 1.00 89.34 7 A 1 ATOM 58 O O . PHE A 1 7 ? -13.717 -2.210 1.642 1.00 87.90 7 A 1 ATOM 59 C CB . PHE A 1 7 ? -16.627 -3.751 1.894 1.00 85.59 7 A 1 ATOM 60 C CG . PHE A 1 7 ? -16.657 -5.121 1.236 1.00 77.52 7 A 1 ATOM 61 C CD1 . PHE A 1 7 ? -16.049 -5.303 -0.019 1.00 73.68 7 A 1 ATOM 62 C CD2 . PHE A 1 7 ? -17.281 -6.203 1.872 1.00 73.42 7 A 1 ATOM 63 C CE1 . PHE A 1 7 ? -16.064 -6.566 -0.640 1.00 67.36 7 A 1 ATOM 64 C CE2 . PHE A 1 7 ? -17.299 -7.469 1.255 1.00 70.15 7 A 1 ATOM 65 C CZ . PHE A 1 7 ? -16.695 -7.649 -0.005 1.00 66.33 7 A 1 ATOM 66 N N . LYS A 1 8 ? -15.153 -1.076 2.968 1.00 86.19 8 A 1 ATOM 67 C CA . LYS A 1 8 ? -14.485 0.226 2.817 1.00 87.56 8 A 1 ATOM 68 C C . LYS A 1 8 ? -13.078 0.199 3.410 1.00 88.85 8 A 1 ATOM 69 O O . LYS A 1 8 ? -12.134 0.553 2.706 1.00 89.44 8 A 1 ATOM 70 C CB . LYS A 1 8 ? -15.325 1.344 3.450 1.00 86.66 8 A 1 ATOM 71 C CG . LYS A 1 8 ? -16.281 2.006 2.448 1.00 77.59 8 A 1 ATOM 72 C CD . LYS A 1 8 ? -17.031 3.145 3.146 1.00 75.45 8 A 1 ATOM 73 C CE . LYS A 1 8 ? -17.892 3.960 2.180 1.00 67.59 8 A 1 ATOM 74 N NZ . LYS A 1 8 ? -18.618 5.034 2.913 1.00 61.16 8 A 1 ATOM 75 N N . MET A 1 9 ? -12.906 -0.293 4.637 1.00 90.85 9 A 1 ATOM 76 C CA . MET A 1 9 ? -11.588 -0.421 5.272 1.00 90.88 9 A 1 ATOM 77 C C . MET A 1 9 ? -10.638 -1.306 4.465 1.00 91.77 9 A 1 ATOM 78 O O . MET A 1 9 ? -9.485 -0.942 4.257 1.00 89.63 9 A 1 ATOM 79 C CB . MET A 1 9 ? -11.716 -0.993 6.690 1.00 88.71 9 A 1 ATOM 80 C CG . MET A 1 9 ? -11.670 0.099 7.753 1.00 75.28 9 A 1 ATOM 81 S SD . MET A 1 9 ? -11.326 -0.571 9.390 1.00 67.16 9 A 1 ATOM 82 C CE . MET A 1 9 ? -11.625 0.897 10.399 1.00 59.94 9 A 1 ATOM 83 N N . HIS A 1 10 ? -11.119 -2.446 3.938 1.00 92.22 10 A 1 ATOM 84 C CA . HIS A 1 10 ? -10.292 -3.345 3.131 1.00 91.46 10 A 1 ATOM 85 C C . HIS A 1 10 ? -9.838 -2.694 1.817 1.00 92.85 10 A 1 ATOM 86 O O . HIS A 1 10 ? -8.671 -2.819 1.432 1.00 91.41 10 A 1 ATOM 87 C CB . HIS A 1 10 ? -11.058 -4.646 2.885 1.00 89.57 10 A 1 ATOM 88 C CG . HIS A 1 10 ? -10.182 -5.715 2.280 1.00 76.94 10 A 1 ATOM 89 N ND1 . HIS A 1 10 ? -10.163 -6.100 0.956 1.00 64.34 10 A 1 ATOM 90 C CD2 . HIS A 1 10 ? -9.243 -6.464 2.925 1.00 63.22 10 A 1 ATOM 91 C CE1 . HIS A 1 10 ? -9.233 -7.064 0.820 1.00 60.83 10 A 1 ATOM 92 N NE2 . HIS A 1 10 ? -8.644 -7.316 1.995 1.00 64.52 10 A 1 ATOM 93 N N . LYS A 1 11 ? -10.720 -1.926 1.137 1.00 89.30 11 A 1 ATOM 94 C CA . LYS A 1 11 ? -10.346 -1.151 -0.064 1.00 90.09 11 A 1 ATOM 95 C C . LYS A 1 11 ? -9.316 -0.064 0.244 1.00 91.34 11 A 1 ATOM 96 O O . LYS A 1 11 ? -8.375 0.102 -0.527 1.00 90.97 11 A 1 ATOM 97 C CB . LYS A 1 11 ? -11.584 -0.530 -0.732 1.00 88.81 11 A 1 ATOM 98 C CG . LYS A 1 11 ? -12.187 -1.450 -1.801 1.00 79.57 11 A 1 ATOM 99 C CD . LYS A 1 11 ? -13.274 -0.721 -2.605 1.00 75.97 11 A 1 ATOM 100 C CE . LYS A 1 11 ? -13.787 -1.609 -3.744 1.00 68.34 11 A 1 ATOM 101 N NZ . LYS A 1 11 ? -14.811 -0.926 -4.584 1.00 62.60 11 A 1 ATOM 102 N N . VAL A 1 12 ? -9.473 0.658 1.356 1.00 92.09 12 A 1 ATOM 103 C CA . VAL A 1 12 ? -8.517 1.688 1.787 1.00 92.51 12 A 1 ATOM 104 C C . VAL A 1 12 ? -7.168 1.046 2.105 1.00 93.42 12 A 1 ATOM 105 O O . VAL A 1 12 ? -6.153 1.460 1.549 1.00 91.26 12 A 1 ATOM 106 C CB . VAL A 1 12 ? -9.074 2.491 2.972 1.00 90.47 12 A 1 ATOM 107 C CG1 . VAL A 1 12 ? -8.037 3.449 3.563 1.00 82.98 12 A 1 ATOM 108 C CG2 . VAL A 1 12 ? -10.271 3.335 2.520 1.00 83.70 12 A 1 ATOM 109 N N . LYS A 1 13 ? -7.147 -0.037 2.884 1.00 92.03 13 A 1 ATOM 110 C CA . LYS A 1 13 ? -5.917 -0.758 3.242 1.00 92.03 13 A 1 ATOM 111 C C . LYS A 1 13 ? -5.179 -1.292 2.007 1.00 92.54 13 A 1 ATOM 112 O O . LYS A 1 13 ? -3.963 -1.154 1.918 1.00 91.94 13 A 1 ATOM 113 C CB . LYS A 1 13 ? -6.274 -1.864 4.251 1.00 90.98 13 A 1 ATOM 114 C CG . LYS A 1 13 ? -5.100 -2.206 5.178 1.00 80.95 13 A 1 ATOM 115 C CD . LYS A 1 13 ? -5.552 -3.148 6.304 1.00 78.24 13 A 1 ATOM 116 C CE . LYS A 1 13 ? -4.422 -3.341 7.325 1.00 69.43 13 A 1 ATOM 117 N NZ . LYS A 1 13 ? -4.825 -4.195 8.473 1.00 63.50 13 A 1 ATOM 118 N N . LYS A 1 14 ? -5.912 -1.819 1.015 1.00 92.28 14 A 1 ATOM 119 C CA . LYS A 1 14 ? -5.327 -2.273 -0.254 1.00 92.40 14 A 1 ATOM 120 C C . LYS A 1 14 ? -4.700 -1.116 -1.042 1.00 93.16 14 A 1 ATOM 121 O O . LYS A 1 14 ? -3.589 -1.264 -1.539 1.00 91.86 14 A 1 ATOM 122 C CB . LYS A 1 14 ? -6.377 -3.050 -1.061 1.00 91.25 14 A 1 ATOM 123 C CG . LYS A 1 14 ? -5.738 -3.832 -2.220 1.00 82.36 14 A 1 ATOM 124 C CD . LYS A 1 14 ? -6.748 -4.756 -2.916 1.00 78.05 14 A 1 ATOM 125 C CE . LYS A 1 14 ? -6.028 -5.577 -3.998 1.00 70.10 14 A 1 ATOM 126 N NZ . LYS A 1 14 ? -6.919 -6.548 -4.685 1.00 64.37 14 A 1 ATOM 127 N N . ARG A 1 15 ? -5.368 0.054 -1.106 1.00 93.33 15 A 1 ATOM 128 C CA . ARG A 1 15 ? -4.801 1.254 -1.747 1.00 93.23 15 A 1 ATOM 129 C C . ARG A 1 15 ? -3.529 1.739 -1.047 1.00 94.98 15 A 1 ATOM 130 O O . ARG A 1 15 ? -2.554 2.034 -1.728 1.00 92.68 15 A 1 ATOM 131 C CB . ARG A 1 15 ? -5.838 2.384 -1.797 1.00 91.95 15 A 1 ATOM 132 C CG . ARG A 1 15 ? -6.884 2.152 -2.893 1.00 81.93 15 A 1 ATOM 133 C CD . ARG A 1 15 ? -7.891 3.305 -2.886 1.00 78.16 15 A 1 ATOM 134 N NE . ARG A 1 15 ? -8.857 3.193 -4.004 1.00 68.99 15 A 1 ATOM 135 C CZ . ARG A 1 15 ? -9.731 4.122 -4.363 1.00 64.09 15 A 1 ATOM 136 N NH1 . ARG A 1 15 ? -9.856 5.247 -3.707 1.00 59.43 15 A 1 ATOM 137 N NH2 . ARG A 1 15 ? -10.501 3.939 -5.401 1.00 53.08 15 A 1 ATOM 138 N N . TRP A 1 16 ? -3.508 1.760 0.293 1.00 93.59 16 A 1 ATOM 139 C CA . TRP A 1 16 ? -2.320 2.128 1.067 1.00 93.64 16 A 1 ATOM 140 C C . TRP A 1 16 ? -1.143 1.187 0.810 1.00 94.97 16 A 1 ATOM 141 O O . TRP A 1 16 ? -0.026 1.662 0.606 1.00 92.78 16 A 1 ATOM 142 C CB . TRP A 1 16 ? -2.675 2.168 2.554 1.00 92.42 16 A 1 ATOM 143 C CG . TRP A 1 16 ? -3.279 3.464 2.987 1.00 83.87 16 A 1 ATOM 144 C CD1 . TRP A 1 16 ? -4.591 3.733 3.121 1.00 75.14 16 A 1 ATOM 145 C CD2 . TRP A 1 16 ? -2.577 4.697 3.349 1.00 80.28 16 A 1 ATOM 146 N NE1 . TRP A 1 16 ? -4.756 5.045 3.533 1.00 71.26 16 A 1 ATOM 147 C CE2 . TRP A 1 16 ? -3.544 5.671 3.692 1.00 78.95 16 A 1 ATOM 148 C CE3 . TRP A 1 16 ? -1.217 5.058 3.424 1.00 68.32 16 A 1 ATOM 149 C CZ2 . TRP A 1 16 ? -3.174 6.973 4.097 1.00 74.36 16 A 1 ATOM 150 C CZ3 . TRP A 1 16 ? -0.844 6.362 3.831 1.00 67.14 16 A 1 ATOM 151 C CH2 . TRP A 1 16 ? -1.822 7.308 4.165 1.00 67.38 16 A 1 ATOM 152 N N . VAL A 1 17 ? -1.391 -0.131 0.735 1.00 95.11 17 A 1 ATOM 153 C CA . VAL A 1 17 ? -0.346 -1.108 0.392 1.00 95.16 17 A 1 ATOM 154 C C . VAL A 1 17 ? 0.186 -0.861 -1.022 1.00 95.98 17 A 1 ATOM 155 O O . VAL A 1 17 ? 1.398 -0.817 -1.207 1.00 95.33 17 A 1 ATOM 156 C CB . VAL A 1 17 ? -0.858 -2.548 0.562 1.00 94.26 17 A 1 ATOM 157 C CG1 . VAL A 1 17 ? 0.145 -3.592 0.051 1.00 89.25 17 A 1 ATOM 158 C CG2 . VAL A 1 17 ? -1.114 -2.856 2.042 1.00 89.28 17 A 1 ATOM 159 N N . THR A 1 18 ? -0.680 -0.624 -2.010 1.00 95.61 18 A 1 ATOM 160 C CA . THR A 1 18 ? -0.247 -0.328 -3.385 1.00 95.43 18 A 1 ATOM 161 C C . THR A 1 18 ? 0.585 0.954 -3.464 1.00 95.65 18 A 1 ATOM 162 O O . THR A 1 18 ? 1.610 0.965 -4.141 1.00 94.54 18 A 1 ATOM 163 C CB . THR A 1 18 ? -1.451 -0.218 -4.327 1.00 94.57 18 A 1 ATOM 164 O OG1 . THR A 1 18 ? -2.246 -1.382 -4.249 1.00 87.74 18 A 1 ATOM 165 C CG2 . THR A 1 18 ? -1.042 -0.072 -5.788 1.00 84.65 18 A 1 ATOM 166 N N . ILE A 1 19 ? 0.189 2.019 -2.761 1.00 96.01 19 A 1 ATOM 167 C CA . ILE A 1 19 ? 0.947 3.281 -2.714 1.00 95.63 19 A 1 ATOM 168 C C . ILE A 1 19 ? 2.303 3.062 -2.038 1.00 96.02 19 A 1 ATOM 169 O O . ILE A 1 19 ? 3.324 3.515 -2.554 1.00 95.17 19 A 1 ATOM 170 C CB . ILE A 1 19 ? 0.121 4.380 -2.011 1.00 95.42 19 A 1 ATOM 171 C CG1 . ILE A 1 19 ? -1.109 4.767 -2.870 1.00 91.21 19 A 1 ATOM 172 C CG2 . ILE A 1 19 ? 0.971 5.638 -1.741 1.00 89.72 19 A 1 ATOM 173 C CD1 . ILE A 1 19 ? -2.181 5.540 -2.097 1.00 84.46 19 A 1 ATOM 174 N N . SER A 1 20 ? 2.331 2.319 -0.925 1.00 95.76 20 A 1 ATOM 175 C CA . SER A 1 20 ? 3.571 2.031 -0.197 1.00 95.31 20 A 1 ATOM 176 C C . SER A 1 20 ? 4.549 1.191 -1.023 1.00 95.80 20 A 1 ATOM 177 O O . SER A 1 20 ? 5.750 1.450 -0.997 1.00 95.31 20 A 1 ATOM 178 C CB . SER A 1 20 ? 3.237 1.318 1.113 1.00 94.21 20 A 1 ATOM 179 O OG . SER A 1 20 ? 4.393 1.198 1.916 1.00 78.03 20 A 1 ATOM 180 N N . VAL A 1 21 ? 4.060 0.211 -1.793 1.00 95.91 21 A 1 ATOM 181 C CA . VAL A 1 21 ? 4.899 -0.585 -2.700 1.00 95.64 21 A 1 ATOM 182 C C . VAL A 1 21 ? 5.403 0.274 -3.858 1.00 95.99 21 A 1 ATOM 183 O O . VAL A 1 21 ? 6.590 0.229 -4.169 1.00 95.57 21 A 1 ATOM 184 C CB . VAL A 1 21 ? 4.141 -1.831 -3.196 1.00 94.74 21 A 1 ATOM 185 C CG1 . VAL A 1 21 ? 4.908 -2.590 -4.283 1.00 90.14 21 A 1 ATOM 186 C CG2 . VAL A 1 21 ? 3.908 -2.809 -2.041 1.00 90.03 21 A 1 ATOM 187 N N . ALA A 1 22 ? 4.547 1.108 -4.458 1.00 96.90 22 A 1 ATOM 188 C CA . ALA A 1 22 ? 4.952 1.995 -5.547 1.00 96.34 22 A 1 ATOM 189 C C . ALA A 1 22 ? 6.025 3.006 -5.105 1.00 96.69 22 A 1 ATOM 190 O O . ALA A 1 22 ? 7.013 3.192 -5.814 1.00 95.91 22 A 1 ATOM 191 C CB . ALA A 1 22 ? 3.706 2.701 -6.095 1.00 95.58 22 A 1 ATOM 192 N N . SER A 1 23 ? 5.886 3.606 -3.915 1.00 96.76 23 A 1 ATOM 193 C CA . SER A 1 23 ? 6.888 4.527 -3.372 1.00 96.34 23 A 1 ATOM 194 C C . SER A 1 23 ? 8.190 3.817 -3.002 1.00 96.47 23 A 1 ATOM 195 O O . SER A 1 23 ? 9.264 4.337 -3.300 1.00 95.41 23 A 1 ATOM 196 C CB . SER A 1 23 ? 6.328 5.299 -2.174 1.00 94.82 23 A 1 ATOM 197 O OG . SER A 1 23 ? 5.892 4.454 -1.143 1.00 80.32 23 A 1 ATOM 198 N N . ALA A 1 24 ? 8.124 2.600 -2.440 1.00 97.14 24 A 1 ATOM 199 C CA . ALA A 1 24 ? 9.311 1.797 -2.159 1.00 96.98 24 A 1 ATOM 200 C C . ALA A 1 24 ? 10.055 1.410 -3.446 1.00 97.17 24 A 1 ATOM 201 O O . ALA A 1 24 ? 11.280 1.490 -3.487 1.00 95.90 24 A 1 ATOM 202 C CB . ALA A 1 24 ? 8.891 0.561 -1.357 1.00 96.16 24 A 1 ATOM 203 N N . THR A 1 25 ? 9.336 1.056 -4.524 1.00 96.40 25 A 1 ATOM 204 C CA . THR A 1 25 ? 9.941 0.756 -5.828 1.00 95.56 25 A 1 ATOM 205 C C . THR A 1 25 ? 10.603 1.990 -6.436 1.00 95.75 25 A 1 ATOM 206 O O . THR A 1 25 ? 11.725 1.892 -6.922 1.00 94.30 25 A 1 ATOM 207 C CB . THR A 1 25 ? 8.904 0.183 -6.802 1.00 94.28 25 A 1 ATOM 208 O OG1 . THR A 1 25 ? 8.284 -0.949 -6.241 1.00 87.98 25 A 1 ATOM 209 C CG2 . THR A 1 25 ? 9.525 -0.283 -8.118 1.00 83.76 25 A 1 ATOM 210 N N . MET A 1 26 ? 9.965 3.168 -6.370 1.00 96.38 26 A 1 ATOM 211 C CA . MET A 1 26 ? 10.584 4.416 -6.841 1.00 95.92 26 A 1 ATOM 212 C C . MET A 1 26 ? 11.854 4.766 -6.064 1.00 96.06 26 A 1 ATOM 213 O O . MET A 1 26 ? 12.862 5.116 -6.676 1.00 94.39 26 A 1 ATOM 214 C CB . MET A 1 26 ? 9.595 5.585 -6.761 1.00 94.63 26 A 1 ATOM 215 C CG . MET A 1 26 ? 8.637 5.603 -7.948 1.00 85.68 26 A 1 ATOM 216 S SD . MET A 1 26 ? 7.681 7.135 -8.050 1.00 76.75 26 A 1 ATOM 217 C CE . MET A 1 26 ? 6.935 6.930 -9.686 1.00 67.46 26 A 1 ATOM 218 N N . LEU A 1 27 ? 11.838 4.620 -4.730 1.00 95.60 27 A 1 ATOM 219 C CA . LEU A 1 27 ? 13.021 4.830 -3.894 1.00 95.00 27 A 1 ATOM 220 C C . LEU A 1 27 ? 14.133 3.833 -4.223 1.00 95.28 27 A 1 ATOM 221 O O . LEU A 1 27 ? 15.285 4.237 -4.374 1.00 94.79 27 A 1 ATOM 222 C CB . LEU A 1 27 ? 12.616 4.730 -2.415 1.00 94.12 27 A 1 ATOM 223 C CG . LEU A 1 27 ? 12.028 6.035 -1.862 1.00 83.18 27 A 1 ATOM 224 C CD1 . LEU A 1 27 ? 11.229 5.756 -0.593 1.00 77.86 27 A 1 ATOM 225 C CD2 . LEU A 1 27 ? 13.133 7.036 -1.521 1.00 79.75 27 A 1 ATOM 226 N N . ALA A 1 28 ? 13.799 2.549 -4.407 1.00 96.46 28 A 1 ATOM 227 C CA . ALA A 1 28 ? 14.768 1.529 -4.793 1.00 95.54 28 A 1 ATOM 228 C C . ALA A 1 28 ? 15.371 1.803 -6.180 1.00 95.43 28 A 1 ATOM 229 O O . ALA A 1 28 ? 16.575 1.647 -6.360 1.00 93.59 28 A 1 ATOM 230 C CB . ALA A 1 28 ? 14.085 0.160 -4.738 1.00 94.13 28 A 1 ATOM 231 N N . SER A 1 29 ? 14.574 2.275 -7.151 1.00 95.36 29 A 1 ATOM 232 C CA . SER A 1 29 ? 15.068 2.663 -8.476 1.00 94.33 29 A 1 ATOM 233 C C . SER A 1 29 ? 15.965 3.899 -8.417 1.00 94.24 29 A 1 ATOM 234 O O . SER A 1 29 ? 16.998 3.927 -9.079 1.00 91.85 29 A 1 ATOM 235 C CB . SER A 1 29 ? 13.904 2.929 -9.432 1.00 92.36 29 A 1 ATOM 236 O OG . SER A 1 29 ? 13.153 1.748 -9.643 1.00 79.36 29 A 1 ATOM 237 N N . ALA A 1 30 ? 15.619 4.903 -7.601 1.00 95.30 30 A 1 ATOM 238 C CA . ALA A 1 30 ? 16.442 6.100 -7.425 1.00 94.43 30 A 1 ATOM 239 C C . ALA A 1 30 ? 17.786 5.781 -6.747 1.00 94.73 30 A 1 ATOM 240 O O . ALA A 1 30 ? 18.834 6.239 -7.202 1.00 92.36 30 A 1 ATOM 241 C CB . ALA A 1 30 ? 15.635 7.137 -6.629 1.00 93.50 30 A 1 ATOM 242 N N . LEU A 1 31 ? 17.768 4.940 -5.706 1.00 94.63 31 A 1 ATOM 243 C CA . LEU A 1 31 ? 18.981 4.477 -5.027 1.00 93.74 31 A 1 ATOM 244 C C . LEU A 1 31 ? 19.818 3.566 -5.930 1.00 93.89 31 A 1 ATOM 245 O O . LEU A 1 31 ? 21.031 3.746 -6.013 1.00 92.29 31 A 1 ATOM 246 C CB . LEU A 1 31 ? 18.588 3.759 -3.728 1.00 92.65 31 A 1 ATOM 247 C CG . LEU A 1 31 ? 18.097 4.710 -2.622 1.00 86.58 31 A 1 ATOM 248 C CD1 . LEU A 1 31 ? 17.433 3.907 -1.504 1.00 79.09 31 A 1 ATOM 249 C CD2 . LEU A 1 31 ? 19.249 5.509 -2.011 1.00 79.47 31 A 1 ATOM 250 N N . GLY A 1 32 ? 19.189 2.647 -6.673 1.00 94.02 32 A 1 ATOM 251 C CA . GLY A 1 32 ? 19.874 1.774 -7.628 1.00 92.45 32 A 1 ATOM 252 C C . GLY A 1 32 ? 20.532 2.548 -8.771 1.00 92.37 32 A 1 ATOM 253 O O . GLY A 1 32 ? 21.671 2.256 -9.132 1.00 90.04 32 A 1 ATOM 254 N N . ALA A 1 33 ? 19.868 3.593 -9.298 1.00 93.68 33 A 1 ATOM 255 C CA . ALA A 1 33 ? 20.453 4.483 -10.299 1.00 92.78 33 A 1 ATOM 256 C C . ALA A 1 33 ? 21.632 5.292 -9.737 1.00 92.64 33 A 1 ATOM 257 O O . ALA A 1 33 ? 22.622 5.489 -10.432 1.00 88.93 33 A 1 ATOM 258 C CB . ALA A 1 33 ? 19.354 5.401 -10.845 1.00 90.68 33 A 1 ATOM 259 N N . SER A 1 34 ? 21.555 5.716 -8.464 1.00 91.19 34 A 1 ATOM 260 C CA . SER A 1 34 ? 22.651 6.435 -7.804 1.00 90.75 34 A 1 ATOM 261 C C . SER A 1 34 ? 23.871 5.550 -7.542 1.00 90.69 34 A 1 ATOM 262 O O . SER A 1 34 ? 24.994 6.029 -7.636 1.00 87.13 34 A 1 ATOM 263 C CB . SER A 1 34 ? 22.159 7.037 -6.490 1.00 87.98 34 A 1 ATOM 264 O OG . SER A 1 34 ? 23.101 7.962 -5.996 1.00 76.59 34 A 1 ATOM 265 N N . VAL A 1 35 ? 23.669 4.260 -7.230 1.00 90.18 35 A 1 ATOM 266 C CA . VAL A 1 35 ? 24.764 3.293 -7.020 1.00 88.66 35 A 1 ATOM 267 C C . VAL A 1 35 ? 25.386 2.857 -8.349 1.00 87.95 35 A 1 ATOM 268 O O . VAL A 1 35 ? 26.596 2.679 -8.424 1.00 84.85 35 A 1 ATOM 269 C CB . VAL A 1 35 ? 24.265 2.083 -6.207 1.00 86.50 35 A 1 ATOM 270 C CG1 . VAL A 1 35 ? 25.317 0.978 -6.074 1.00 79.58 35 A 1 ATOM 271 C CG2 . VAL A 1 35 ? 23.883 2.508 -4.783 1.00 79.43 35 A 1 ATOM 272 N N . ALA A 1 36 ? 24.585 2.735 -9.421 1.00 91.44 36 A 1 ATOM 273 C CA . ALA A 1 36 ? 25.096 2.401 -10.753 1.00 90.32 36 A 1 ATOM 274 C C . ALA A 1 36 ? 25.868 3.555 -11.426 1.00 89.53 36 A 1 ATOM 275 O O . ALA A 1 36 ? 26.520 3.334 -12.445 1.00 86.98 36 A 1 ATOM 276 C CB . ALA A 1 36 ? 23.915 1.948 -11.617 1.00 89.11 36 A 1 ATOM 277 N N . SER A 1 37 ? 25.766 4.778 -10.891 1.00 87.84 37 A 1 ATOM 278 C CA . SER A 1 37 ? 26.449 5.978 -11.397 1.00 86.96 37 A 1 ATOM 279 C C . SER A 1 37 ? 27.701 6.350 -10.587 1.00 86.36 37 A 1 ATOM 280 O O . SER A 1 37 ? 28.297 7.390 -10.861 1.00 82.03 37 A 1 ATOM 281 C CB . SER A 1 37 ? 25.456 7.145 -11.452 1.00 84.32 37 A 1 ATOM 282 O OG . SER A 1 37 ? 25.492 7.784 -12.706 1.00 73.64 37 A 1 ATOM 283 N N . ALA A 1 38 ? 28.064 5.551 -9.581 1.00 86.90 38 A 1 ATOM 284 C CA . ALA A 1 38 ? 29.251 5.720 -8.746 1.00 84.15 38 A 1 ATOM 285 C C . ALA A 1 38 ? 30.364 4.740 -9.141 1.00 78.85 38 A 1 ATOM 286 O O . ALA A 1 38 ? 30.042 3.606 -9.536 1.00 73.72 38 A 1 ATOM 287 C CB . ALA A 1 38 ? 28.853 5.587 -7.274 1.00 78.96 38 A 1 ATOM 288 O OXT . ALA A 1 38 ? 31.544 5.147 -9.037 1.00 68.18 38 A 1 #