# 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_spkb44935 # _entry.id spkb44935 # 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 H7 N O4" 133.103 ASP y "ASPARTIC ACID" C([C@@H](C(=O)O)N)C(=O)O ? "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 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" "C5 H11 N O2 S" 149.211 MET y METHIONINE CSCC[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" "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 ARG 2 1 n CYS 3 1 n ASP 4 1 n VAL 5 1 n ARG 6 1 n ALA 7 1 n LEU 8 1 n ALA 9 1 n LEU 10 1 n ALA 11 1 n ALA 12 1 n ARG 13 1 n GLY 14 1 n LEU 15 1 n ILE 16 1 n GLU 17 1 n LEU 18 1 n MET 19 1 n ILE 20 1 n VAL 21 1 n ILE 22 1 n PRO 23 1 n MET 24 1 n VAL 25 1 n ALA 26 1 n GLY 27 # _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 09:56:11)" _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 92.36 _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 84.18 1 1 A ARG 2 2 82.30 1 2 A CYS 3 2 91.34 1 3 A ASP 4 2 88.04 1 4 A VAL 5 2 93.88 1 5 A ARG 6 2 85.25 1 6 A ALA 7 2 97.40 1 7 A LEU 8 2 93.49 1 8 A ALA 9 2 97.76 1 9 A LEU 10 2 94.25 1 10 A ALA 11 2 97.95 1 11 A ALA 12 2 98.34 1 12 A ARG 13 2 87.95 1 13 A GLY 14 2 98.37 1 14 A LEU 15 2 95.32 1 15 A ILE 16 2 97.17 1 16 A GLU 17 2 93.25 1 17 A LEU 18 2 95.09 1 18 A MET 19 2 92.33 1 19 A ILE 20 2 96.14 1 20 A VAL 21 2 97.06 1 21 A ILE 22 2 94.91 1 22 A PRO 23 2 96.49 1 23 A MET 24 2 90.41 1 24 A VAL 25 2 94.22 1 25 A ALA 26 2 94.83 1 26 A GLY 27 2 84.33 1 27 # _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 CYS . 3 A 3 A 4 1 n ASP . 4 A 4 A 5 1 n VAL . 5 A 5 A 6 1 n ARG . 6 A 6 A 7 1 n ALA . 7 A 7 A 8 1 n LEU . 8 A 8 A 9 1 n ALA . 9 A 9 A 10 1 n LEU . 10 A 10 A 11 1 n ALA . 11 A 11 A 12 1 n ALA . 12 A 12 A 13 1 n ARG . 13 A 13 A 14 1 n GLY . 14 A 14 A 15 1 n LEU . 15 A 15 A 16 1 n ILE . 16 A 16 A 17 1 n GLU . 17 A 17 A 18 1 n LEU . 18 A 18 A 19 1 n MET . 19 A 19 A 20 1 n ILE . 20 A 20 A 21 1 n VAL . 21 A 21 A 22 1 n ILE . 22 A 22 A 23 1 n PRO . 23 A 23 A 24 1 n MET . 24 A 24 A 25 1 n VAL . 25 A 25 A 26 1 n ALA . 26 A 26 A 27 1 n GLY . 27 A 27 # _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 ? -19.272 4.083 1.504 1.00 90.38 1 A 1 ATOM 2 C CA . MET A 1 1 ? -18.786 2.992 2.387 1.00 91.89 1 A 1 ATOM 3 C C . MET A 1 1 ? -18.035 1.870 1.656 1.00 92.38 1 A 1 ATOM 4 O O . MET A 1 1 ? -16.925 1.569 2.051 1.00 87.85 1 A 1 ATOM 5 C CB . MET A 1 1 ? -19.896 2.456 3.296 1.00 88.33 1 A 1 ATOM 6 C CG . MET A 1 1 ? -20.282 3.551 4.310 1.00 80.74 1 A 1 ATOM 7 S SD . MET A 1 1 ? -21.257 2.932 5.694 1.00 75.46 1 A 1 ATOM 8 C CE . MET A 1 1 ? -21.357 4.431 6.692 1.00 66.44 1 A 1 ATOM 9 N N . ARG A 1 2 ? -18.547 1.251 0.556 1.00 93.44 2 A 1 ATOM 10 C CA . ARG A 1 2 ? -17.785 0.187 -0.155 1.00 94.02 2 A 1 ATOM 11 C C . ARG A 1 2 ? -16.559 0.706 -0.917 1.00 94.82 2 A 1 ATOM 12 O O . ARG A 1 2 ? -15.581 -0.025 -1.053 1.00 92.13 2 A 1 ATOM 13 C CB . ARG A 1 2 ? -18.696 -0.611 -1.102 1.00 91.40 2 A 1 ATOM 14 C CG . ARG A 1 2 ? -19.638 -1.557 -0.348 1.00 84.09 2 A 1 ATOM 15 C CD . ARG A 1 2 ? -20.421 -2.424 -1.342 1.00 80.13 2 A 1 ATOM 16 N NE . ARG A 1 2 ? -21.378 -3.315 -0.656 1.00 73.71 2 A 1 ATOM 17 C CZ . ARG A 1 2 ? -22.221 -4.158 -1.245 1.00 70.95 2 A 1 ATOM 18 N NH1 . ARG A 1 2 ? -22.269 -4.293 -2.546 1.00 65.16 2 A 1 ATOM 19 N NH2 . ARG A 1 2 ? -23.043 -4.879 -0.532 1.00 65.50 2 A 1 ATOM 20 N N . CYS A 1 3 ? -16.589 1.949 -1.411 1.00 94.88 3 A 1 ATOM 21 C CA . CYS A 1 3 ? -15.458 2.564 -2.118 1.00 95.23 3 A 1 ATOM 22 C C . CYS A 1 3 ? -14.287 2.849 -1.172 1.00 96.16 3 A 1 ATOM 23 O O . CYS A 1 3 ? -13.142 2.636 -1.551 1.00 93.77 3 A 1 ATOM 24 C CB . CYS A 1 3 ? -15.930 3.842 -2.817 1.00 91.48 3 A 1 ATOM 25 S SG . CYS A 1 3 ? -17.249 3.443 -4.010 1.00 76.52 3 A 1 ATOM 26 N N . ASP A 1 4 ? -14.579 3.237 0.064 1.00 93.28 4 A 1 ATOM 27 C CA . ASP A 1 4 ? -13.569 3.565 1.078 1.00 94.82 4 A 1 ATOM 28 C C . ASP A 1 4 ? -12.759 2.333 1.491 1.00 95.97 4 A 1 ATOM 29 O O . ASP A 1 4 ? -11.542 2.405 1.624 1.00 94.60 4 A 1 ATOM 30 C CB . ASP A 1 4 ? -14.257 4.182 2.301 1.00 91.62 4 A 1 ATOM 31 C CG . ASP A 1 4 ? -15.225 5.278 1.879 1.00 81.14 4 A 1 ATOM 32 O OD1 . ASP A 1 4 ? -14.739 6.315 1.400 1.00 77.15 4 A 1 ATOM 33 O OD2 . ASP A 1 4 ? -16.444 4.996 1.920 1.00 75.75 4 A 1 ATOM 34 N N . VAL A 1 5 ? -13.410 1.166 1.600 1.00 95.56 5 A 1 ATOM 35 C CA . VAL A 1 5 ? -12.737 -0.102 1.934 1.00 96.03 5 A 1 ATOM 36 C C . VAL A 1 5 ? -11.782 -0.534 0.820 1.00 96.51 5 A 1 ATOM 37 O O . VAL A 1 5 ? -10.671 -0.986 1.097 1.00 95.45 5 A 1 ATOM 38 C CB . VAL A 1 5 ? -13.765 -1.210 2.222 1.00 94.73 5 A 1 ATOM 39 C CG1 . VAL A 1 5 ? -13.091 -2.539 2.567 1.00 88.96 5 A 1 ATOM 40 C CG2 . VAL A 1 5 ? -14.671 -0.829 3.392 1.00 89.92 5 A 1 ATOM 41 N N . ARG A 1 6 ? -12.182 -0.369 -0.461 1.00 96.76 6 A 1 ATOM 42 C CA . ARG A 1 6 ? -11.304 -0.679 -1.600 1.00 96.57 6 A 1 ATOM 43 C C . ARG A 1 6 ? -10.134 0.292 -1.689 1.00 97.21 6 A 1 ATOM 44 O O . ARG A 1 6 ? -9.015 -0.152 -1.923 1.00 96.57 6 A 1 ATOM 45 C CB . ARG A 1 6 ? -12.087 -0.686 -2.916 1.00 95.75 6 A 1 ATOM 46 C CG . ARG A 1 6 ? -12.960 -1.937 -3.055 1.00 87.33 6 A 1 ATOM 47 C CD . ARG A 1 6 ? -13.617 -1.941 -4.437 1.00 83.30 6 A 1 ATOM 48 N NE . ARG A 1 6 ? -14.399 -3.171 -4.664 1.00 77.17 6 A 1 ATOM 49 C CZ . ARG A 1 6 ? -15.037 -3.485 -5.786 1.00 73.91 6 A 1 ATOM 50 N NH1 . ARG A 1 6 ? -15.050 -2.686 -6.819 1.00 67.83 6 A 1 ATOM 51 N NH2 . ARG A 1 6 ? -15.675 -4.620 -5.887 1.00 65.39 6 A 1 ATOM 52 N N . ALA A 1 7 ? -10.370 1.578 -1.473 1.00 97.43 7 A 1 ATOM 53 C CA . ALA A 1 7 ? -9.316 2.588 -1.453 1.00 97.47 7 A 1 ATOM 54 C C . ALA A 1 7 ? -8.321 2.327 -0.311 1.00 97.76 7 A 1 ATOM 55 O O . ALA A 1 7 ? -7.115 2.356 -0.538 1.00 97.40 7 A 1 ATOM 56 C CB . ALA A 1 7 ? -9.965 3.970 -1.339 1.00 96.94 7 A 1 ATOM 57 N N . LEU A 1 8 ? -8.815 1.980 0.878 1.00 97.37 8 A 1 ATOM 58 C CA . LEU A 1 8 ? -7.980 1.632 2.025 1.00 97.16 8 A 1 ATOM 59 C C . LEU A 1 8 ? -7.166 0.360 1.772 1.00 97.50 8 A 1 ATOM 60 O O . LEU A 1 8 ? -5.977 0.329 2.070 1.00 97.35 8 A 1 ATOM 61 C CB . LEU A 1 8 ? -8.880 1.478 3.257 1.00 96.61 8 A 1 ATOM 62 C CG . LEU A 1 8 ? -8.093 1.322 4.567 1.00 89.14 8 A 1 ATOM 63 C CD1 . LEU A 1 8 ? -7.414 2.630 4.975 1.00 85.96 8 A 1 ATOM 64 C CD2 . LEU A 1 8 ? -9.042 0.902 5.691 1.00 86.82 8 A 1 ATOM 65 N N . ALA A 1 9 ? -7.772 -0.677 1.181 1.00 97.72 9 A 1 ATOM 66 C CA . ALA A 1 9 ? -7.072 -1.913 0.836 1.00 97.75 9 A 1 ATOM 67 C C . ALA A 1 9 ? -5.977 -1.679 -0.218 1.00 98.02 9 A 1 ATOM 68 O O . ALA A 1 9 ? -4.883 -2.231 -0.097 1.00 97.88 9 A 1 ATOM 69 C CB . ALA A 1 9 ? -8.099 -2.942 0.347 1.00 97.42 9 A 1 ATOM 70 N N . LEU A 1 10 ? -6.235 -0.822 -1.217 1.00 97.75 10 A 1 ATOM 71 C CA . LEU A 1 10 ? -5.248 -0.456 -2.229 1.00 97.56 10 A 1 ATOM 72 C C . LEU A 1 10 ? -4.105 0.364 -1.622 1.00 97.86 10 A 1 ATOM 73 O O . LEU A 1 10 ? -2.942 0.086 -1.905 1.00 97.57 10 A 1 ATOM 74 C CB . LEU A 1 10 ? -5.958 0.310 -3.357 1.00 97.20 10 A 1 ATOM 75 C CG . LEU A 1 10 ? -5.069 0.560 -4.588 1.00 89.43 10 A 1 ATOM 76 C CD1 . LEU A 1 10 ? -4.785 -0.735 -5.350 1.00 87.67 10 A 1 ATOM 77 C CD2 . LEU A 1 10 ? -5.770 1.530 -5.536 1.00 88.95 10 A 1 ATOM 78 N N . ALA A 1 11 ? -4.412 1.324 -0.749 1.00 98.05 11 A 1 ATOM 79 C CA . ALA A 1 11 ? -3.412 2.119 -0.041 1.00 97.91 11 A 1 ATOM 80 C C . ALA A 1 11 ? -2.543 1.246 0.880 1.00 98.16 11 A 1 ATOM 81 O O . ALA A 1 11 ? -1.321 1.367 0.861 1.00 98.00 11 A 1 ATOM 82 C CB . ALA A 1 11 ? -4.127 3.225 0.744 1.00 97.62 11 A 1 ATOM 83 N N . ALA A 1 12 ? -3.150 0.322 1.623 1.00 98.35 12 A 1 ATOM 84 C CA . ALA A 1 12 ? -2.423 -0.618 2.472 1.00 98.37 12 A 1 ATOM 85 C C . ALA A 1 12 ? -1.500 -1.528 1.650 1.00 98.51 12 A 1 ATOM 86 O O . ALA A 1 12 ? -0.347 -1.733 2.027 1.00 98.32 12 A 1 ATOM 87 C CB . ALA A 1 12 ? -3.440 -1.435 3.278 1.00 98.13 12 A 1 ATOM 88 N N . ARG A 1 13 ? -1.967 -2.020 0.489 1.00 98.39 13 A 1 ATOM 89 C CA . ARG A 1 13 ? -1.137 -2.809 -0.425 1.00 98.42 13 A 1 ATOM 90 C C . ARG A 1 13 ? 0.036 -2.000 -0.973 1.00 98.61 13 A 1 ATOM 91 O O . ARG A 1 13 ? 1.152 -2.500 -0.958 1.00 98.15 13 A 1 ATOM 92 C CB . ARG A 1 13 ? -2.020 -3.378 -1.540 1.00 98.01 13 A 1 ATOM 93 C CG . ARG A 1 13 ? -1.197 -4.268 -2.465 1.00 90.48 13 A 1 ATOM 94 C CD . ARG A 1 13 ? -2.088 -4.896 -3.524 1.00 87.73 13 A 1 ATOM 95 N NE . ARG A 1 13 ? -1.256 -5.656 -4.459 1.00 82.08 13 A 1 ATOM 96 C CZ . ARG A 1 13 ? -1.667 -6.540 -5.353 1.00 76.79 13 A 1 ATOM 97 N NH1 . ARG A 1 13 ? -2.933 -6.833 -5.521 1.00 69.74 13 A 1 ATOM 98 N NH2 . ARG A 1 13 ? -0.775 -7.130 -6.094 1.00 69.01 13 A 1 ATOM 99 N N . GLY A 1 14 ? -0.189 -0.759 -1.385 1.00 98.42 14 A 1 ATOM 100 C CA . GLY A 1 14 ? 0.878 0.127 -1.854 1.00 98.36 14 A 1 ATOM 101 C C . GLY A 1 14 ? 1.930 0.408 -0.776 1.00 98.51 14 A 1 ATOM 102 O O . GLY A 1 14 ? 3.123 0.391 -1.065 1.00 98.17 14 A 1 ATOM 103 N N . LEU A 1 15 ? 1.512 0.583 0.483 1.00 98.50 15 A 1 ATOM 104 C CA . LEU A 1 15 ? 2.436 0.747 1.610 1.00 98.47 15 A 1 ATOM 105 C C . LEU A 1 15 ? 3.267 -0.516 1.873 1.00 98.54 15 A 1 ATOM 106 O O . LEU A 1 15 ? 4.463 -0.410 2.134 1.00 98.28 15 A 1 ATOM 107 C CB . LEU A 1 15 ? 1.647 1.129 2.870 1.00 98.27 15 A 1 ATOM 108 C CG . LEU A 1 15 ? 1.152 2.581 2.884 1.00 91.92 15 A 1 ATOM 109 C CD1 . LEU A 1 15 ? 0.183 2.778 4.047 1.00 88.43 15 A 1 ATOM 110 C CD2 . LEU A 1 15 ? 2.306 3.574 3.052 1.00 90.18 15 A 1 ATOM 111 N N . ILE A 1 16 ? 2.661 -1.700 1.777 1.00 98.51 16 A 1 ATOM 112 C CA . ILE A 1 16 ? 3.374 -2.977 1.934 1.00 98.33 16 A 1 ATOM 113 C C . ILE A 1 16 ? 4.394 -3.153 0.805 1.00 98.29 16 A 1 ATOM 114 O O . ILE A 1 16 ? 5.547 -3.500 1.069 1.00 97.86 16 A 1 ATOM 115 C CB . ILE A 1 16 ? 2.375 -4.146 1.996 1.00 98.18 16 A 1 ATOM 116 C CG1 . ILE A 1 16 ? 1.545 -4.083 3.296 1.00 97.03 16 A 1 ATOM 117 C CG2 . ILE A 1 16 ? 3.101 -5.507 1.916 1.00 96.63 16 A 1 ATOM 118 C CD1 . ILE A 1 16 ? 0.280 -4.945 3.249 1.00 92.49 16 A 1 ATOM 119 N N . GLU A 1 17 ? 4.007 -2.881 -0.444 1.00 98.07 17 A 1 ATOM 120 C CA . GLU A 1 17 ? 4.918 -2.945 -1.589 1.00 97.92 17 A 1 ATOM 121 C C . GLU A 1 17 ? 6.075 -1.949 -1.428 1.00 97.98 17 A 1 ATOM 122 O O . GLU A 1 17 ? 7.230 -2.330 -1.609 1.00 97.46 17 A 1 ATOM 123 C CB . GLU A 1 17 ? 4.142 -2.723 -2.898 1.00 97.70 17 A 1 ATOM 124 C CG . GLU A 1 17 ? 3.303 -3.960 -3.272 1.00 93.03 17 A 1 ATOM 125 C CD . GLU A 1 17 ? 2.435 -3.793 -4.536 1.00 88.78 17 A 1 ATOM 126 O OE1 . GLU A 1 17 ? 1.603 -4.705 -4.807 1.00 83.17 17 A 1 ATOM 127 O OE2 . GLU A 1 17 ? 2.562 -2.762 -5.229 1.00 85.13 17 A 1 ATOM 128 N N . LEU A 1 18 ? 5.810 -0.714 -0.982 1.00 98.04 18 A 1 ATOM 129 C CA . LEU A 1 18 ? 6.852 0.269 -0.665 1.00 97.89 18 A 1 ATOM 130 C C . LEU A 1 18 ? 7.804 -0.229 0.424 1.00 98.03 18 A 1 ATOM 131 O O . LEU A 1 18 ? 9.019 -0.110 0.265 1.00 97.38 18 A 1 ATOM 132 C CB . LEU A 1 18 ? 6.191 1.593 -0.242 1.00 97.54 18 A 1 ATOM 133 C CG . LEU A 1 18 ? 5.939 2.531 -1.433 1.00 93.49 18 A 1 ATOM 134 C CD1 . LEU A 1 18 ? 4.833 3.530 -1.110 1.00 88.76 18 A 1 ATOM 135 C CD2 . LEU A 1 18 ? 7.202 3.321 -1.773 1.00 89.58 18 A 1 ATOM 136 N N . MET A 1 19 ? 7.285 -0.830 1.503 1.00 97.71 19 A 1 ATOM 137 C CA . MET A 1 19 ? 8.119 -1.375 2.582 1.00 97.66 19 A 1 ATOM 138 C C . MET A 1 19 ? 9.000 -2.549 2.137 1.00 97.81 19 A 1 ATOM 139 O O . MET A 1 19 ? 10.034 -2.782 2.748 1.00 97.15 19 A 1 ATOM 140 C CB . MET A 1 19 ? 7.254 -1.801 3.772 1.00 97.38 19 A 1 ATOM 141 C CG . MET A 1 19 ? 6.804 -0.595 4.599 1.00 93.74 19 A 1 ATOM 142 S SD . MET A 1 19 ? 6.473 -1.010 6.329 1.00 84.13 19 A 1 ATOM 143 C CE . MET A 1 19 ? 6.310 0.646 7.026 1.00 73.09 19 A 1 ATOM 144 N N . ILE A 1 20 ? 8.614 -3.289 1.082 1.00 97.93 20 A 1 ATOM 145 C CA . ILE A 1 20 ? 9.411 -4.389 0.532 1.00 97.61 20 A 1 ATOM 146 C C . ILE A 1 20 ? 10.416 -3.869 -0.504 1.00 97.88 20 A 1 ATOM 147 O O . ILE A 1 20 ? 11.562 -4.318 -0.538 1.00 97.28 20 A 1 ATOM 148 C CB . ILE A 1 20 ? 8.477 -5.470 -0.053 1.00 97.13 20 A 1 ATOM 149 C CG1 . ILE A 1 20 ? 7.631 -6.120 1.067 1.00 95.65 20 A 1 ATOM 150 C CG2 . ILE A 1 20 ? 9.281 -6.557 -0.787 1.00 94.89 20 A 1 ATOM 151 C CD1 . ILE A 1 20 ? 6.450 -6.942 0.541 1.00 90.76 20 A 1 ATOM 152 N N . VAL A 1 21 ? 10.003 -2.916 -1.351 1.00 98.09 21 A 1 ATOM 153 C CA . VAL A 1 21 ? 10.835 -2.399 -2.447 1.00 98.07 21 A 1 ATOM 154 C C . VAL A 1 21 ? 11.927 -1.457 -1.942 1.00 98.23 21 A 1 ATOM 155 O O . VAL A 1 21 ? 13.058 -1.537 -2.424 1.00 97.81 21 A 1 ATOM 156 C CB . VAL A 1 21 ? 9.952 -1.731 -3.520 1.00 97.59 21 A 1 ATOM 157 C CG1 . VAL A 1 21 ? 10.767 -1.024 -4.604 1.00 94.76 21 A 1 ATOM 158 C CG2 . VAL A 1 21 ? 9.081 -2.773 -4.231 1.00 94.88 21 A 1 ATOM 159 N N . ILE A 1 22 ? 11.642 -0.599 -0.957 1.00 97.55 22 A 1 ATOM 160 C CA . ILE A 1 22 ? 12.632 0.344 -0.410 1.00 97.04 22 A 1 ATOM 161 C C . ILE A 1 22 ? 13.895 -0.382 0.090 1.00 97.41 22 A 1 ATOM 162 O O . ILE A 1 22 ? 14.981 -0.019 -0.360 1.00 97.21 22 A 1 ATOM 163 C CB . ILE A 1 22 ? 12.006 1.272 0.652 1.00 96.44 22 A 1 ATOM 164 C CG1 . ILE A 1 22 ? 11.023 2.263 -0.006 1.00 93.76 22 A 1 ATOM 165 C CG2 . ILE A 1 22 ? 13.088 2.057 1.422 1.00 92.57 22 A 1 ATOM 166 C CD1 . ILE A 1 22 ? 10.121 2.986 1.001 1.00 87.31 22 A 1 ATOM 167 N N . PRO A 1 23 ? 13.821 -1.411 0.962 1.00 97.29 23 A 1 ATOM 168 C CA . PRO A 1 23 ? 15.023 -2.116 1.405 1.00 97.11 23 A 1 ATOM 169 C C . PRO A 1 23 ? 15.687 -2.937 0.295 1.00 97.32 23 A 1 ATOM 170 O O . PRO A 1 23 ? 16.892 -3.142 0.354 1.00 96.24 23 A 1 ATOM 171 C CB . PRO A 1 23 ? 14.572 -3.000 2.574 1.00 96.12 23 A 1 ATOM 172 C CG . PRO A 1 23 ? 13.091 -3.220 2.316 1.00 94.80 23 A 1 ATOM 173 C CD . PRO A 1 23 ? 12.662 -1.904 1.669 1.00 96.56 23 A 1 ATOM 174 N N . MET A 1 24 ? 14.958 -3.384 -0.736 1.00 96.74 24 A 1 ATOM 175 C CA . MET A 1 24 ? 15.563 -4.066 -1.890 1.00 96.61 24 A 1 ATOM 176 C C . MET A 1 24 ? 16.368 -3.120 -2.787 1.00 97.06 24 A 1 ATOM 177 O O . MET A 1 24 ? 17.328 -3.553 -3.411 1.00 96.11 24 A 1 ATOM 178 C CB . MET A 1 24 ? 14.486 -4.763 -2.735 1.00 95.84 24 A 1 ATOM 179 C CG . MET A 1 24 ? 14.064 -6.110 -2.156 1.00 87.10 24 A 1 ATOM 180 S SD . MET A 1 24 ? 13.883 -7.374 -3.439 1.00 82.08 24 A 1 ATOM 181 C CE . MET A 1 24 ? 13.365 -8.783 -2.441 1.00 71.72 24 A 1 ATOM 182 N N . VAL A 1 25 ? 15.967 -1.841 -2.875 1.00 96.78 25 A 1 ATOM 183 C CA . VAL A 1 25 ? 16.644 -0.837 -3.715 1.00 96.75 25 A 1 ATOM 184 C C . VAL A 1 25 ? 17.730 -0.094 -2.934 1.00 96.94 25 A 1 ATOM 185 O O . VAL A 1 25 ? 18.705 0.362 -3.530 1.00 96.02 25 A 1 ATOM 186 C CB . VAL A 1 25 ? 15.607 0.133 -4.319 1.00 95.58 25 A 1 ATOM 187 C CG1 . VAL A 1 25 ? 16.244 1.244 -5.160 1.00 88.72 25 A 1 ATOM 188 C CG2 . VAL A 1 25 ? 14.628 -0.609 -5.239 1.00 88.75 25 A 1 ATOM 189 N N . ALA A 1 26 ? 17.590 0.023 -1.616 1.00 96.17 26 A 1 ATOM 190 C CA . ALA A 1 26 ? 18.525 0.725 -0.736 1.00 95.48 26 A 1 ATOM 191 C C . ALA A 1 26 ? 19.595 -0.189 -0.103 1.00 95.44 26 A 1 ATOM 192 O O . ALA A 1 26 ? 20.395 0.294 0.696 1.00 93.29 26 A 1 ATOM 193 C CB . ALA A 1 26 ? 17.709 1.487 0.320 1.00 93.79 26 A 1 ATOM 194 N N . GLY A 1 27 ? 19.593 -1.488 -0.431 1.00 92.01 27 A 1 ATOM 195 C CA . GLY A 1 27 ? 20.559 -2.475 0.051 1.00 88.15 27 A 1 ATOM 196 C C . GLY A 1 27 ? 21.760 -2.649 -0.864 1.00 82.50 27 A 1 ATOM 197 O O . GLY A 1 27 ? 21.621 -2.420 -2.083 1.00 75.65 27 A 1 ATOM 198 O OXT . GLY A 1 27 ? 22.839 -3.037 -0.330 1.00 83.34 27 A 1 #