# 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_spkb07831 # _entry.id spkb07831 # 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" "C3 H7 N O2 S" 121.158 CYS y CYSTEINE C([C@@H](C(=O)O)N)S ? "L-PEPTIDE LINKING" "C5 H10 N2 O3" 146.144 GLN y GLUTAMINE C(CC(=O)N)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "C5 H9 N O4" 147.129 GLU y "GLUTAMIC ACID" C(CC(=O)O)[C@@H](C(=O)O)N ? "L-PEPTIDE LINKING" "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" "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 GLN 3 1 n THR 4 1 n ARG 5 1 n ALA 6 1 n TRP 7 1 n LYS 8 1 n SER 9 1 n ILE 10 1 n MET 11 1 n PRO 12 1 n LEU 13 1 n GLU 14 1 n SER 15 1 n LEU 16 1 n PRO 17 1 n GLY 18 1 n TRP 19 1 n LEU 20 1 n ASN 21 1 n ALA 22 1 n VAL 23 1 n VAL 24 1 n TRP 25 1 n GLY 26 1 n LEU 27 1 n LEU 28 1 n LEU 29 1 n LEU 30 1 n PHE 31 1 n CYS 32 1 n GLN 33 1 n VAL 34 1 n GLN 35 1 n GLY 36 # _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 04:11:58)" _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 78.01 _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 64.29 1 1 A ALA 2 2 71.57 1 2 A GLN 3 2 62.12 1 3 A THR 4 2 68.45 1 4 A ARG 5 2 59.94 1 5 A ALA 6 2 66.90 1 6 A TRP 7 2 52.33 1 7 A LYS 8 2 56.20 1 8 A SER 9 2 60.86 1 9 A ILE 10 2 58.16 1 10 A MET 11 2 55.12 1 11 A PRO 12 2 61.35 1 12 A LEU 13 2 61.08 1 13 A GLU 14 2 62.52 1 14 A SER 15 2 72.42 1 15 A LEU 16 2 75.17 1 16 A PRO 17 2 85.15 1 17 A GLY 18 2 91.26 1 18 A TRP 19 2 86.00 1 19 A LEU 20 2 90.87 1 20 A ASN 21 2 88.46 1 21 A ALA 22 2 94.62 1 22 A VAL 23 2 94.59 1 23 A VAL 24 2 93.49 1 24 A TRP 25 2 86.91 1 25 A GLY 26 2 96.80 1 26 A LEU 27 2 94.60 1 27 A LEU 28 2 92.24 1 28 A LEU 29 2 94.16 1 29 A LEU 30 2 94.91 1 30 A PHE 31 2 93.12 1 31 A CYS 32 2 96.49 1 32 A GLN 33 2 91.34 1 33 A VAL 34 2 96.13 1 34 A GLN 35 2 85.83 1 35 A GLY 36 2 86.08 1 36 # _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 GLN . 3 A 3 A 4 1 n THR . 4 A 4 A 5 1 n ARG . 5 A 5 A 6 1 n ALA . 6 A 6 A 7 1 n TRP . 7 A 7 A 8 1 n LYS . 8 A 8 A 9 1 n SER . 9 A 9 A 10 1 n ILE . 10 A 10 A 11 1 n MET . 11 A 11 A 12 1 n PRO . 12 A 12 A 13 1 n LEU . 13 A 13 A 14 1 n GLU . 14 A 14 A 15 1 n SER . 15 A 15 A 16 1 n LEU . 16 A 16 A 17 1 n PRO . 17 A 17 A 18 1 n GLY . 18 A 18 A 19 1 n TRP . 19 A 19 A 20 1 n LEU . 20 A 20 A 21 1 n ASN . 21 A 21 A 22 1 n ALA . 22 A 22 A 23 1 n VAL . 23 A 23 A 24 1 n VAL . 24 A 24 A 25 1 n TRP . 25 A 25 A 26 1 n GLY . 26 A 26 A 27 1 n LEU . 27 A 27 A 28 1 n LEU . 28 A 28 A 29 1 n LEU . 29 A 29 A 30 1 n LEU . 30 A 30 A 31 1 n PHE . 31 A 31 A 32 1 n CYS . 32 A 32 A 33 1 n GLN . 33 A 33 A 34 1 n VAL . 34 A 34 A 35 1 n GLN . 35 A 35 A 36 1 n GLY . 36 A 36 # _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 ? -8.706 14.482 22.467 1.00 65.07 1 A 1 ATOM 2 C CA . MET A 1 1 ? -7.957 13.207 22.489 1.00 72.25 1 A 1 ATOM 3 C C . MET A 1 1 ? -8.664 12.156 21.619 1.00 73.75 1 A 1 ATOM 4 O O . MET A 1 1 ? -9.281 11.250 22.144 1.00 67.47 1 A 1 ATOM 5 C CB . MET A 1 1 ? -7.804 12.705 23.933 1.00 66.39 1 A 1 ATOM 6 C CG . MET A 1 1 ? -6.946 13.620 24.816 1.00 61.95 1 A 1 ATOM 7 S SD . MET A 1 1 ? -6.929 13.053 26.539 1.00 57.45 1 A 1 ATOM 8 C CE . MET A 1 1 ? -5.872 14.297 27.299 1.00 49.96 1 A 1 ATOM 9 N N . ALA A 1 2 ? -8.660 12.312 20.289 1.00 70.85 2 A 1 ATOM 10 C CA . ALA A 1 2 ? -9.422 11.446 19.369 1.00 73.49 2 A 1 ATOM 11 C C . ALA A 1 2 ? -8.593 10.890 18.190 1.00 73.48 2 A 1 ATOM 12 O O . ALA A 1 2 ? -9.135 10.183 17.352 1.00 69.64 2 A 1 ATOM 13 C CB . ALA A 1 2 ? -10.657 12.211 18.887 1.00 70.41 2 A 1 ATOM 14 N N . GLN A 1 3 ? -7.291 11.183 18.124 1.00 67.82 3 A 1 ATOM 15 C CA . GLN A 1 3 ? -6.442 10.763 16.997 1.00 68.44 3 A 1 ATOM 16 C C . GLN A 1 3 ? -5.919 9.323 17.099 1.00 68.37 3 A 1 ATOM 17 O O . GLN A 1 3 ? -5.546 8.741 16.085 1.00 67.71 3 A 1 ATOM 18 C CB . GLN A 1 3 ? -5.290 11.760 16.818 1.00 66.68 3 A 1 ATOM 19 C CG . GLN A 1 3 ? -5.672 12.912 15.878 1.00 59.40 3 A 1 ATOM 20 C CD . GLN A 1 3 ? -4.516 13.872 15.628 1.00 57.74 3 A 1 ATOM 21 O OE1 . GLN A 1 3 ? -3.569 13.949 16.385 1.00 52.90 3 A 1 ATOM 22 N NE2 . GLN A 1 3 ? -4.546 14.641 14.566 1.00 50.04 3 A 1 ATOM 23 N N . THR A 1 4 ? -5.953 8.709 18.269 1.00 71.78 4 A 1 ATOM 24 C CA . THR A 1 4 ? -5.347 7.381 18.478 1.00 71.91 4 A 1 ATOM 25 C C . THR A 1 4 ? -6.185 6.222 17.925 1.00 71.82 4 A 1 ATOM 26 O O . THR A 1 4 ? -5.705 5.093 17.865 1.00 69.24 4 A 1 ATOM 27 C CB . THR A 1 4 ? -5.044 7.143 19.971 1.00 69.22 4 A 1 ATOM 28 O OG1 . THR A 1 4 ? -4.984 8.368 20.681 1.00 62.83 4 A 1 ATOM 29 C CG2 . THR A 1 4 ? -3.706 6.456 20.184 1.00 62.34 4 A 1 ATOM 30 N N . ARG A 1 5 ? -7.449 6.477 17.511 1.00 65.68 5 A 1 ATOM 31 C CA . ARG A 1 5 ? -8.316 5.426 16.948 1.00 68.18 5 A 1 ATOM 32 C C . ARG A 1 5 ? -8.106 5.202 15.451 1.00 70.27 5 A 1 ATOM 33 O O . ARG A 1 5 ? -8.380 4.106 14.982 1.00 67.39 5 A 1 ATOM 34 C CB . ARG A 1 5 ? -9.794 5.696 17.264 1.00 65.43 5 A 1 ATOM 35 C CG . ARG A 1 5 ? -10.098 5.584 18.765 1.00 60.81 5 A 1 ATOM 36 C CD . ARG A 1 5 ? -11.607 5.645 19.011 1.00 60.48 5 A 1 ATOM 37 N NE . ARG A 1 5 ? -11.928 5.866 20.431 1.00 54.47 5 A 1 ATOM 38 C CZ . ARG A 1 5 ? -13.138 5.985 20.954 1.00 51.70 5 A 1 ATOM 39 N NH1 . ARG A 1 5 ? -14.220 5.841 20.234 1.00 48.66 5 A 1 ATOM 40 N NH2 . ARG A 1 5 ? -13.290 6.260 22.220 1.00 46.29 5 A 1 ATOM 41 N N . ALA A 1 6 ? -7.593 6.191 14.719 1.00 66.61 6 A 1 ATOM 42 C CA . ALA A 1 6 ? -7.379 6.073 13.275 1.00 67.53 6 A 1 ATOM 43 C C . ALA A 1 6 ? -6.270 5.064 12.927 1.00 68.62 6 A 1 ATOM 44 O O . ALA A 1 6 ? -6.397 4.313 11.964 1.00 66.89 6 A 1 ATOM 45 C CB . ALA A 1 6 ? -7.073 7.465 12.718 1.00 64.84 6 A 1 ATOM 46 N N . TRP A 1 7 ? -5.231 4.978 13.760 1.00 61.47 7 A 1 ATOM 47 C CA . TRP A 1 7 ? -4.127 4.035 13.553 1.00 59.93 7 A 1 ATOM 48 C C . TRP A 1 7 ? -4.528 2.575 13.757 1.00 60.52 7 A 1 ATOM 49 O O . TRP A 1 7 ? -3.914 1.686 13.183 1.00 57.55 7 A 1 ATOM 50 C CB . TRP A 1 7 ? -2.978 4.420 14.482 1.00 57.79 7 A 1 ATOM 51 C CG . TRP A 1 7 ? -2.277 5.673 14.066 1.00 53.38 7 A 1 ATOM 52 C CD1 . TRP A 1 7 ? -2.580 6.929 14.467 1.00 49.16 7 A 1 ATOM 53 C CD2 . TRP A 1 7 ? -1.164 5.804 13.133 1.00 51.92 7 A 1 ATOM 54 N NE1 . TRP A 1 7 ? -1.737 7.830 13.843 1.00 46.57 7 A 1 ATOM 55 C CE2 . TRP A 1 7 ? -0.841 7.183 13.010 1.00 49.36 7 A 1 ATOM 56 C CE3 . TRP A 1 7 ? -0.396 4.887 12.383 1.00 47.03 7 A 1 ATOM 57 C CZ2 . TRP A 1 7 ? 0.195 7.644 12.181 1.00 47.66 7 A 1 ATOM 58 C CZ3 . TRP A 1 7 ? 0.640 5.343 11.554 1.00 45.25 7 A 1 ATOM 59 C CH2 . TRP A 1 7 ? 0.940 6.711 11.445 1.00 45.04 7 A 1 ATOM 60 N N . LYS A 1 8 ? -5.591 2.317 14.531 1.00 61.40 8 A 1 ATOM 61 C CA . LYS A 1 8 ? -6.098 0.958 14.767 1.00 60.84 8 A 1 ATOM 62 C C . LYS A 1 8 ? -7.019 0.460 13.643 1.00 60.20 8 A 1 ATOM 63 O O . LYS A 1 8 ? -7.313 -0.727 13.588 1.00 58.10 8 A 1 ATOM 64 C CB . LYS A 1 8 ? -6.747 0.904 16.154 1.00 59.24 8 A 1 ATOM 65 C CG . LYS A 1 8 ? -6.628 -0.493 16.773 1.00 55.35 8 A 1 ATOM 66 C CD . LYS A 1 8 ? -7.075 -0.486 18.242 1.00 55.05 8 A 1 ATOM 67 C CE . LYS A 1 8 ? -6.787 -1.854 18.861 1.00 50.54 8 A 1 ATOM 68 N NZ . LYS A 1 8 ? -7.126 -1.906 20.309 1.00 45.07 8 A 1 ATOM 69 N N . SER A 1 9 ? -7.462 1.359 12.757 1.00 63.89 9 A 1 ATOM 70 C CA . SER A 1 9 ? -8.247 1.042 11.558 1.00 63.19 9 A 1 ATOM 71 C C . SER A 1 9 ? -7.386 0.881 10.307 1.00 63.31 9 A 1 ATOM 72 O O . SER A 1 9 ? -7.892 0.422 9.287 1.00 61.07 9 A 1 ATOM 73 C CB . SER A 1 9 ? -9.302 2.123 11.309 1.00 60.16 9 A 1 ATOM 74 O OG . SER A 1 9 ? -10.196 2.195 12.402 1.00 53.54 9 A 1 ATOM 75 N N . ILE A 1 10 ? -6.112 1.254 10.363 1.00 62.90 10 A 1 ATOM 76 C CA . ILE A 1 10 ? -5.149 0.858 9.337 1.00 62.19 10 A 1 ATOM 77 C C . ILE A 1 10 ? -4.913 -0.628 9.579 1.00 61.50 10 A 1 ATOM 78 O O . ILE A 1 10 ? -4.139 -1.008 10.448 1.00 57.60 10 A 1 ATOM 79 C CB . ILE A 1 10 ? -3.860 1.707 9.394 1.00 59.46 10 A 1 ATOM 80 C CG1 . ILE A 1 10 ? -4.188 3.207 9.203 1.00 55.55 10 A 1 ATOM 81 C CG2 . ILE A 1 10 ? -2.877 1.243 8.301 1.00 54.82 10 A 1 ATOM 82 C CD1 . ILE A 1 10 ? -3.011 4.141 9.503 1.00 51.24 10 A 1 ATOM 83 N N . MET A 1 11 ? -5.678 -1.467 8.877 1.00 60.44 11 A 1 ATOM 84 C CA . MET A 1 11 ? -5.385 -2.889 8.761 1.00 60.61 11 A 1 ATOM 85 C C . MET A 1 11 ? -3.877 -3.008 8.544 1.00 61.28 11 A 1 ATOM 86 O O . MET A 1 11 ? -3.374 -2.431 7.569 1.00 56.83 11 A 1 ATOM 87 C CB . MET A 1 11 ? -6.148 -3.486 7.562 1.00 56.38 11 A 1 ATOM 88 C CG . MET A 1 11 ? -7.168 -4.543 7.975 1.00 52.39 11 A 1 ATOM 89 S SD . MET A 1 11 ? -8.150 -5.130 6.576 1.00 48.47 11 A 1 ATOM 90 C CE . MET A 1 11 ? -8.948 -6.568 7.314 1.00 44.55 11 A 1 ATOM 91 N N . PRO A 1 12 ? -3.144 -3.642 9.462 1.00 64.65 12 A 1 ATOM 92 C CA . PRO A 1 12 ? -1.721 -3.831 9.255 1.00 63.66 12 A 1 ATOM 93 C C . PRO A 1 12 ? -1.548 -4.505 7.893 1.00 64.31 12 A 1 ATOM 94 O O . PRO A 1 12 ? -2.314 -5.410 7.559 1.00 61.03 12 A 1 ATOM 95 C CB . PRO A 1 12 ? -1.236 -4.672 10.445 1.00 60.30 12 A 1 ATOM 96 C CG . PRO A 1 12 ? -2.491 -5.334 10.991 1.00 57.37 12 A 1 ATOM 97 C CD . PRO A 1 12 ? -3.599 -4.354 10.647 1.00 58.15 12 A 1 ATOM 98 N N . LEU A 1 13 ? -0.595 -4.055 7.088 1.00 65.80 13 A 1 ATOM 99 C CA . LEU A 1 13 ? -0.298 -4.640 5.771 1.00 65.30 13 A 1 ATOM 100 C C . LEU A 1 13 ? -0.111 -6.165 5.839 1.00 67.23 13 A 1 ATOM 101 O O . LEU A 1 13 ? -0.314 -6.861 4.853 1.00 64.65 13 A 1 ATOM 102 C CB . LEU A 1 13 ? 0.962 -3.989 5.178 1.00 62.21 13 A 1 ATOM 103 C CG . LEU A 1 13 ? 0.679 -2.806 4.233 1.00 57.14 13 A 1 ATOM 104 C CD1 . LEU A 1 13 ? 0.825 -1.464 4.948 1.00 54.05 13 A 1 ATOM 105 C CD2 . LEU A 1 13 ? 1.654 -2.824 3.056 1.00 52.22 13 A 1 ATOM 106 N N . GLU A 1 14 ? 0.201 -6.659 7.023 1.00 67.79 14 A 1 ATOM 107 C CA . GLU A 1 14 ? 0.284 -8.074 7.389 1.00 69.00 14 A 1 ATOM 108 C C . GLU A 1 14 ? -1.058 -8.821 7.271 1.00 69.34 14 A 1 ATOM 109 O O . GLU A 1 14 ? -1.073 -10.035 7.083 1.00 66.43 14 A 1 ATOM 110 C CB . GLU A 1 14 ? 0.766 -8.151 8.845 1.00 66.63 14 A 1 ATOM 111 C CG . GLU A 1 14 ? 2.106 -7.431 9.074 1.00 60.66 14 A 1 ATOM 112 C CD . GLU A 1 14 ? 2.448 -7.290 10.564 1.00 57.39 14 A 1 ATOM 113 O OE1 . GLU A 1 14 ? 3.127 -6.298 10.907 1.00 52.95 14 A 1 ATOM 114 O OE2 . GLU A 1 14 ? 2.006 -8.146 11.358 1.00 52.45 14 A 1 ATOM 115 N N . SER A 1 15 ? -2.193 -8.102 7.363 1.00 76.54 15 A 1 ATOM 116 C CA . SER A 1 15 ? -3.530 -8.676 7.208 1.00 76.10 15 A 1 ATOM 117 C C . SER A 1 15 ? -4.013 -8.668 5.759 1.00 77.41 15 A 1 ATOM 118 O O . SER A 1 15 ? -5.057 -9.250 5.464 1.00 72.29 15 A 1 ATOM 119 C CB . SER A 1 15 ? -4.546 -7.935 8.083 1.00 71.18 15 A 1 ATOM 120 O OG . SER A 1 15 ? -4.211 -8.050 9.451 1.00 60.97 15 A 1 ATOM 121 N N . LEU A 1 16 ? -3.298 -8.004 4.842 1.00 77.80 16 A 1 ATOM 122 C CA . LEU A 1 16 ? -3.608 -8.111 3.424 1.00 79.24 16 A 1 ATOM 123 C C . LEU A 1 16 ? -3.172 -9.492 2.933 1.00 82.86 16 A 1 ATOM 124 O O . LEU A 1 16 ? -2.038 -9.903 3.176 1.00 81.43 16 A 1 ATOM 125 C CB . LEU A 1 16 ? -2.961 -6.992 2.592 1.00 76.11 16 A 1 ATOM 126 C CG . LEU A 1 16 ? -3.802 -5.708 2.533 1.00 70.42 16 A 1 ATOM 127 C CD1 . LEU A 1 16 ? -3.556 -4.791 3.727 1.00 67.53 16 A 1 ATOM 128 C CD2 . LEU A 1 16 ? -3.473 -4.918 1.269 1.00 65.98 16 A 1 ATOM 129 N N . PRO A 1 17 ? -4.048 -10.208 2.212 1.00 86.78 17 A 1 ATOM 130 C CA . PRO A 1 17 ? -3.633 -11.434 1.553 1.00 88.47 17 A 1 ATOM 131 C C . PRO A 1 17 ? -2.421 -11.146 0.656 1.00 89.63 17 A 1 ATOM 132 O O . PRO A 1 17 ? -2.384 -10.131 -0.040 1.00 84.99 17 A 1 ATOM 133 C CB . PRO A 1 17 ? -4.869 -11.931 0.786 1.00 84.88 17 A 1 ATOM 134 C CG . PRO A 1 17 ? -5.750 -10.698 0.635 1.00 78.93 17 A 1 ATOM 135 C CD . PRO A 1 17 ? -5.409 -9.856 1.851 1.00 82.39 17 A 1 ATOM 136 N N . GLY A 1 18 ? -1.426 -12.024 0.670 1.00 91.10 18 A 1 ATOM 137 C CA . GLY A 1 18 ? -0.108 -11.780 0.057 1.00 91.08 18 A 1 ATOM 138 C C . GLY A 1 18 ? -0.156 -11.314 -1.403 1.00 92.61 18 A 1 ATOM 139 O O . GLY A 1 18 ? 0.693 -10.533 -1.824 1.00 90.24 18 A 1 ATOM 140 N N . TRP A 1 19 ? -1.198 -11.705 -2.144 1.00 91.40 19 A 1 ATOM 141 C CA . TRP A 1 19 ? -1.411 -11.239 -3.518 1.00 92.87 19 A 1 ATOM 142 C C . TRP A 1 19 ? -1.722 -9.735 -3.599 1.00 94.26 19 A 1 ATOM 143 O O . TRP A 1 19 ? -1.227 -9.069 -4.506 1.00 93.06 19 A 1 ATOM 144 C CB . TRP A 1 19 ? -2.513 -12.072 -4.171 1.00 91.76 19 A 1 ATOM 145 C CG . TRP A 1 19 ? -3.911 -11.811 -3.694 1.00 88.22 19 A 1 ATOM 146 C CD1 . TRP A 1 19 ? -4.524 -12.428 -2.663 1.00 82.53 19 A 1 ATOM 147 C CD2 . TRP A 1 19 ? -4.883 -10.865 -4.242 1.00 85.42 19 A 1 ATOM 148 N NE1 . TRP A 1 19 ? -5.811 -11.927 -2.524 1.00 81.48 19 A 1 ATOM 149 C CE2 . TRP A 1 19 ? -6.078 -10.969 -3.473 1.00 85.14 19 A 1 ATOM 150 C CE3 . TRP A 1 19 ? -4.869 -9.955 -5.312 1.00 78.64 19 A 1 ATOM 151 C CZ2 . TRP A 1 19 ? -7.218 -10.188 -3.753 1.00 82.35 19 A 1 ATOM 152 C CZ3 . TRP A 1 19 ? -6.008 -9.167 -5.598 1.00 78.89 19 A 1 ATOM 153 C CH2 . TRP A 1 19 ? -7.169 -9.286 -4.824 1.00 77.99 19 A 1 ATOM 154 N N . LEU A 1 20 ? -2.481 -9.173 -2.645 1.00 93.98 20 A 1 ATOM 155 C CA . LEU A 1 20 ? -2.751 -7.731 -2.596 1.00 94.30 20 A 1 ATOM 156 C C . LEU A 1 20 ? -1.480 -6.949 -2.282 1.00 94.72 20 A 1 ATOM 157 O O . LEU A 1 20 ? -1.244 -5.901 -2.877 1.00 94.70 20 A 1 ATOM 158 C CB . LEU A 1 20 ? -3.832 -7.414 -1.550 1.00 93.91 20 A 1 ATOM 159 C CG . LEU A 1 20 ? -5.274 -7.600 -2.046 1.00 88.48 20 A 1 ATOM 160 C CD1 . LEU A 1 20 ? -6.249 -7.456 -0.877 1.00 82.40 20 A 1 ATOM 161 C CD2 . LEU A 1 20 ? -5.650 -6.551 -3.094 1.00 84.46 20 A 1 ATOM 162 N N . ASN A 1 21 ? -0.638 -7.464 -1.392 1.00 94.37 21 A 1 ATOM 163 C CA . ASN A 1 21 ? 0.655 -6.859 -1.098 1.00 93.55 21 A 1 ATOM 164 C C . ASN A 1 21 ? 1.543 -6.827 -2.351 1.00 94.27 21 A 1 ATOM 165 O O . ASN A 1 21 ? 2.099 -5.787 -2.687 1.00 94.28 21 A 1 ATOM 166 C CB . ASN A 1 21 ? 1.290 -7.622 0.073 1.00 91.00 21 A 1 ATOM 167 C CG . ASN A 1 21 ? 2.424 -6.852 0.718 1.00 85.03 21 A 1 ATOM 168 O OD1 . ASN A 1 21 ? 2.679 -5.698 0.442 1.00 77.68 21 A 1 ATOM 169 N ND2 . ASN A 1 21 ? 3.132 -7.474 1.629 1.00 77.49 21 A 1 ATOM 170 N N . ALA A 1 22 ? 1.592 -7.913 -3.116 1.00 93.82 22 A 1 ATOM 171 C CA . ALA A 1 22 ? 2.333 -7.969 -4.377 1.00 94.66 22 A 1 ATOM 172 C C . ALA A 1 22 ? 1.813 -6.960 -5.418 1.00 95.66 22 A 1 ATOM 173 O O . ALA A 1 22 ? 2.613 -6.309 -6.090 1.00 94.98 22 A 1 ATOM 174 C CB . ALA A 1 22 ? 2.276 -9.405 -4.915 1.00 93.98 22 A 1 ATOM 175 N N . VAL A 1 23 ? 0.494 -6.776 -5.518 1.00 94.93 23 A 1 ATOM 176 C CA . VAL A 1 23 ? -0.110 -5.776 -6.418 1.00 95.10 23 A 1 ATOM 177 C C . VAL A 1 23 ? 0.259 -4.356 -5.990 1.00 95.68 23 A 1 ATOM 178 O O . VAL A 1 23 ? 0.653 -3.555 -6.834 1.00 95.50 23 A 1 ATOM 179 C CB . VAL A 1 23 ? -1.637 -5.959 -6.498 1.00 94.74 23 A 1 ATOM 180 C CG1 . VAL A 1 23 ? -2.334 -4.819 -7.259 1.00 93.60 23 A 1 ATOM 181 C CG2 . VAL A 1 23 ? -1.984 -7.260 -7.234 1.00 92.57 23 A 1 ATOM 182 N N . VAL A 1 24 ? 0.183 -4.045 -4.694 1.00 94.95 24 A 1 ATOM 183 C CA . VAL A 1 24 ? 0.560 -2.722 -4.168 1.00 94.54 24 A 1 ATOM 184 C C . VAL A 1 24 ? 2.038 -2.427 -4.436 1.00 95.17 24 A 1 ATOM 185 O O . VAL A 1 24 ? 2.366 -1.346 -4.920 1.00 95.18 24 A 1 ATOM 186 C CB . VAL A 1 24 ? 0.222 -2.616 -2.668 1.00 93.33 24 A 1 ATOM 187 C CG1 . VAL A 1 24 ? 0.779 -1.341 -2.023 1.00 90.89 24 A 1 ATOM 188 C CG2 . VAL A 1 24 ? -1.298 -2.592 -2.467 1.00 90.39 24 A 1 ATOM 189 N N . TRP A 1 25 ? 2.923 -3.380 -4.182 1.00 94.72 25 A 1 ATOM 190 C CA . TRP A 1 25 ? 4.350 -3.244 -4.495 1.00 94.20 25 A 1 ATOM 191 C C . TRP A 1 25 ? 4.602 -3.083 -5.995 1.00 95.24 25 A 1 ATOM 192 O O . TRP A 1 25 ? 5.394 -2.224 -6.386 1.00 95.24 25 A 1 ATOM 193 C CB . TRP A 1 25 ? 5.114 -4.445 -3.932 1.00 93.23 25 A 1 ATOM 194 C CG . TRP A 1 25 ? 5.511 -4.273 -2.501 1.00 90.25 25 A 1 ATOM 195 C CD1 . TRP A 1 25 ? 4.950 -4.885 -1.435 1.00 84.50 25 A 1 ATOM 196 C CD2 . TRP A 1 25 ? 6.556 -3.420 -1.970 1.00 86.17 25 A 1 ATOM 197 N NE1 . TRP A 1 25 ? 5.578 -4.462 -0.278 1.00 82.47 25 A 1 ATOM 198 C CE2 . TRP A 1 25 ? 6.577 -3.560 -0.549 1.00 84.67 25 A 1 ATOM 199 C CE3 . TRP A 1 25 ? 7.501 -2.538 -2.543 1.00 79.01 25 A 1 ATOM 200 C CZ2 . TRP A 1 25 ? 7.487 -2.860 0.256 1.00 80.90 25 A 1 ATOM 201 C CZ3 . TRP A 1 25 ? 8.414 -1.833 -1.742 1.00 78.41 25 A 1 ATOM 202 C CH2 . TRP A 1 25 ? 8.408 -1.991 -0.348 1.00 77.67 25 A 1 ATOM 203 N N . GLY A 1 26 ? 3.904 -3.827 -6.836 1.00 96.43 26 A 1 ATOM 204 C CA . GLY A 1 26 ? 3.994 -3.693 -8.292 1.00 96.52 26 A 1 ATOM 205 C C . GLY A 1 26 ? 3.569 -2.306 -8.786 1.00 97.19 26 A 1 ATOM 206 O O . GLY A 1 26 ? 4.268 -1.701 -9.603 1.00 97.08 26 A 1 ATOM 207 N N . LEU A 1 27 ? 2.469 -1.769 -8.244 1.00 96.97 27 A 1 ATOM 208 C CA . LEU A 1 27 ? 1.994 -0.421 -8.571 1.00 96.83 27 A 1 ATOM 209 C C . LEU A 1 27 ? 2.970 0.664 -8.099 1.00 97.20 27 A 1 ATOM 210 O O . LEU A 1 27 ? 3.222 1.610 -8.843 1.00 97.16 27 A 1 ATOM 211 C CB . LEU A 1 27 ? 0.605 -0.206 -7.950 1.00 96.69 27 A 1 ATOM 212 C CG . LEU A 1 27 ? -0.534 -0.964 -8.659 1.00 92.41 27 A 1 ATOM 213 C CD1 . LEU A 1 27 ? -1.809 -0.857 -7.822 1.00 88.73 27 A 1 ATOM 214 C CD2 . LEU A 1 27 ? -0.827 -0.400 -10.051 1.00 90.78 27 A 1 ATOM 215 N N . LEU A 1 28 ? 3.541 0.523 -6.901 1.00 97.11 28 A 1 ATOM 216 C CA . LEU A 1 28 ? 4.563 1.440 -6.388 1.00 96.64 28 A 1 ATOM 217 C C . LEU A 1 28 ? 5.809 1.457 -7.279 1.00 97.23 28 A 1 ATOM 218 O O . LEU A 1 28 ? 6.283 2.533 -7.642 1.00 97.20 28 A 1 ATOM 219 C CB . LEU A 1 28 ? 4.931 1.035 -4.949 1.00 95.96 28 A 1 ATOM 220 C CG . LEU A 1 28 ? 3.971 1.608 -3.897 1.00 86.72 28 A 1 ATOM 221 C CD1 . LEU A 1 28 ? 4.091 0.825 -2.589 1.00 82.37 28 A 1 ATOM 222 C CD2 . LEU A 1 28 ? 4.289 3.073 -3.603 1.00 84.70 28 A 1 ATOM 223 N N . LEU A 1 29 ? 6.297 0.291 -7.680 1.00 97.76 29 A 1 ATOM 224 C CA . LEU A 1 29 ? 7.447 0.181 -8.581 1.00 97.69 29 A 1 ATOM 225 C C . LEU A 1 29 ? 7.156 0.799 -9.951 1.00 97.98 29 A 1 ATOM 226 O O . LEU A 1 29 ? 7.992 1.530 -10.480 1.00 97.91 29 A 1 ATOM 227 C CB . LEU A 1 29 ? 7.836 -1.298 -8.734 1.00 97.47 29 A 1 ATOM 228 C CG . LEU A 1 29 ? 8.535 -1.893 -7.501 1.00 90.83 29 A 1 ATOM 229 C CD1 . LEU A 1 29 ? 8.656 -3.409 -7.678 1.00 86.00 29 A 1 ATOM 230 C CD2 . LEU A 1 29 ? 9.938 -1.317 -7.306 1.00 87.60 29 A 1 ATOM 231 N N . LEU A 1 30 ? 5.964 0.561 -10.500 1.00 98.01 30 A 1 ATOM 232 C CA . LEU A 1 30 ? 5.542 1.157 -11.768 1.00 97.98 30 A 1 ATOM 233 C C . LEU A 1 30 ? 5.451 2.684 -11.666 1.00 98.17 30 A 1 ATOM 234 O O . LEU A 1 30 ? 5.930 3.391 -12.550 1.00 97.99 30 A 1 ATOM 235 C CB . LEU A 1 30 ? 4.193 0.539 -12.173 1.00 97.86 30 A 1 ATOM 236 C CG . LEU A 1 30 ? 3.742 0.920 -13.597 1.00 92.18 30 A 1 ATOM 237 C CD1 . LEU A 1 30 ? 4.610 0.242 -14.662 1.00 87.38 30 A 1 ATOM 238 C CD2 . LEU A 1 30 ? 2.291 0.482 -13.809 1.00 89.71 30 A 1 ATOM 239 N N . PHE A 1 31 ? 4.893 3.197 -10.562 1.00 97.85 31 A 1 ATOM 240 C CA . PHE A 1 31 ? 4.798 4.633 -10.310 1.00 97.46 31 A 1 ATOM 241 C C . PHE A 1 31 ? 6.181 5.283 -10.186 1.00 97.53 31 A 1 ATOM 242 O O . PHE A 1 31 ? 6.415 6.335 -10.780 1.00 97.38 31 A 1 ATOM 243 C CB . PHE A 1 31 ? 3.951 4.860 -9.058 1.00 97.34 31 A 1 ATOM 244 C CG . PHE A 1 31 ? 3.612 6.316 -8.825 1.00 93.93 31 A 1 ATOM 245 C CD1 . PHE A 1 31 ? 4.370 7.088 -7.924 1.00 87.19 31 A 1 ATOM 246 C CD2 . PHE A 1 31 ? 2.542 6.900 -9.525 1.00 89.44 31 A 1 ATOM 247 C CE1 . PHE A 1 31 ? 4.047 8.440 -7.713 1.00 88.39 31 A 1 ATOM 248 C CE2 . PHE A 1 31 ? 2.221 8.253 -9.316 1.00 88.84 31 A 1 ATOM 249 C CZ . PHE A 1 31 ? 2.971 9.024 -8.410 1.00 88.96 31 A 1 ATOM 250 N N . CYS A 1 32 ? 7.114 4.644 -9.486 1.00 98.00 32 A 1 ATOM 251 C CA . CYS A 1 32 ? 8.499 5.116 -9.406 1.00 97.82 32 A 1 ATOM 252 C C . CYS A 1 32 ? 9.194 5.132 -10.775 1.00 97.80 32 A 1 ATOM 253 O O . CYS A 1 32 ? 9.950 6.055 -11.048 1.00 96.98 32 A 1 ATOM 254 C CB . CYS A 1 32 ? 9.283 4.239 -8.417 1.00 97.43 32 A 1 ATOM 255 S SG . CYS A 1 32 ? 8.782 4.595 -6.712 1.00 90.88 32 A 1 ATOM 256 N N . GLN A 1 33 ? 8.924 4.161 -11.637 1.00 98.11 33 A 1 ATOM 257 C CA . GLN A 1 33 ? 9.491 4.146 -12.995 1.00 97.91 33 A 1 ATOM 258 C C . GLN A 1 33 ? 8.917 5.241 -13.900 1.00 97.94 33 A 1 ATOM 259 O O . GLN A 1 33 ? 9.630 5.755 -14.754 1.00 97.03 33 A 1 ATOM 260 C CB . GLN A 1 33 ? 9.276 2.775 -13.652 1.00 97.56 33 A 1 ATOM 261 C CG . GLN A 1 33 ? 10.306 1.747 -13.178 1.00 92.47 33 A 1 ATOM 262 C CD . GLN A 1 33 ? 10.608 0.735 -14.283 1.00 86.51 33 A 1 ATOM 263 O OE1 . GLN A 1 33 ? 11.308 1.009 -15.236 1.00 77.91 33 A 1 ATOM 264 N NE2 . GLN A 1 33 ? 10.076 -0.467 -14.211 1.00 76.58 33 A 1 ATOM 265 N N . VAL A 1 34 ? 7.637 5.607 -13.724 1.00 98.10 34 A 1 ATOM 266 C CA . VAL A 1 34 ? 6.993 6.663 -14.528 1.00 97.81 34 A 1 ATOM 267 C C . VAL A 1 34 ? 7.410 8.065 -14.068 1.00 97.53 34 A 1 ATOM 268 O O . VAL A 1 34 ? 7.420 8.992 -14.876 1.00 96.44 34 A 1 ATOM 269 C CB . VAL A 1 34 ? 5.463 6.479 -14.501 1.00 97.29 34 A 1 ATOM 270 C CG1 . VAL A 1 34 ? 4.696 7.625 -15.169 1.00 93.56 34 A 1 ATOM 271 C CG2 . VAL A 1 34 ? 5.062 5.192 -15.240 1.00 92.18 34 A 1 ATOM 272 N N . GLN A 1 35 ? 7.750 8.228 -12.791 1.00 97.29 35 A 1 ATOM 273 C CA . GLN A 1 35 ? 8.203 9.509 -12.225 1.00 95.68 35 A 1 ATOM 274 C C . GLN A 1 35 ? 9.722 9.729 -12.323 1.00 92.85 35 A 1 ATOM 275 O O . GLN A 1 35 ? 10.185 10.821 -11.994 1.00 87.03 35 A 1 ATOM 276 C CB . GLN A 1 35 ? 7.722 9.613 -10.770 1.00 94.23 35 A 1 ATOM 277 C CG . GLN A 1 35 ? 6.208 9.850 -10.657 1.00 87.02 35 A 1 ATOM 278 C CD . GLN A 1 35 ? 5.912 11.099 -9.820 1.00 80.81 35 A 1 ATOM 279 O OE1 . GLN A 1 35 ? 5.941 12.222 -10.270 1.00 70.16 35 A 1 ATOM 280 N NE2 . GLN A 1 35 ? 5.622 10.942 -8.540 1.00 67.42 35 A 1 ATOM 281 N N . GLY A 1 36 ? 10.484 8.727 -12.727 1.00 94.23 36 A 1 ATOM 282 C CA . GLY A 1 36 ? 11.937 8.789 -12.887 1.00 90.70 36 A 1 ATOM 283 C C . GLY A 1 36 ? 12.370 9.103 -14.307 1.00 83.69 36 A 1 ATOM 284 O O . GLY A 1 36 ? 11.638 8.736 -15.246 1.00 76.51 36 A 1 ATOM 285 O OXT . GLY A 1 36 ? 13.478 9.687 -14.451 1.00 85.28 36 A 1 #