data_ma-ornl-sphdiv-18229 _entry.id ma-ornl-sphdiv-18229 _entry.ma_collection_id ma-ornl-sphdiv _struct.entry_id ma-ornl-sphdiv-18229 _struct.pdbx_model_details 'AlphaFold v2.0 was used to predict 5 structural models which were ranked with the pTM metric. The top ranked model was energy minimized with OpenMM version 7.6. The Amber ff99SB force field was used for parameters. MSAs and structural templates were calculated using Kalign, HMMER, and HHSuite using the MGnify, UniRef90, UniClust30, pdb70, RCSB PDB, and reduced BFD sequence libraries.' _struct.pdbx_structure_determination_methodology computational _struct.title 'AlphaFold2 model of Sphmag20G019100.1' _audit_conform.dict_location https://raw.githubusercontent.com/ihmwg/ModelCIF/ba728c4/archive/mmcif_ma-v1.4.5.dic _audit_conform.dict_name mmcif_ma.dic _audit_conform.dict_version 1.4.5 loop_ _citation.id _citation.title _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.page_last _citation.year _citation.pdbx_database_id_PubMed _citation.pdbx_database_id_DOI primary 'Proteome-scale Deployment of Protein Structure Prediction Workflows on the Summit Supercomputer' 'In 2022 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW)' . 206 215 2022 . 10.1109/IPDPSW55747.2022.00045 2 'Highly accurate protein structure prediction with AlphaFold' Nature 596 583 589 2021 34265844 10.1038/s41586-021-03819-2 loop_ _citation_author.citation_id _citation_author.name _citation_author.ordinal primary 'Gao M' 1 primary 'Coletti M' 2 primary 'Davidson RB' 3 primary 'Prout R' 4 primary 'Abraham S' 5 primary 'Hernandez B' 6 primary 'Sedova A' 7 2 'Jumper J' 8 2 'Evans R' 9 2 'Pritzel A' 10 2 'Green T' 11 2 'Figurnov M' 12 2 'Ronneberger O' 13 2 'Tunyasuvunakool K' 14 2 'Bates R' 15 2 'Zidek A' 16 2 'Potapenko A' 17 2 'Bridgland A' 18 2 'Meyer C' 19 2 'Kohl SAA' 20 2 'Ballard AJ' 21 2 'Cowie A' 22 2 'Romera-Paredes B' 23 2 'Nikolov S' 24 2 'Jain R' 25 2 'Adler J' 26 2 'Back T' 27 2 'Petersen S' 28 2 'Reiman D' 29 2 'Clancy E' 30 2 'Zielinski M' 31 2 'Steinegger M' 32 2 'Pacholska M' 33 2 'Berghammer T' 34 2 'Bodenstein S' 35 2 'Silver D' 36 2 'Vinyals O' 37 2 'Senior AW' 38 2 'Kavukcuoglu K' 39 2 'Kohli P' 40 2 'Hassabis D' 41 loop_ _software.pdbx_ordinal _software.name _software.classification _software.description _software.version _software.type _software.location _software.citation_id 1 AlphaFold 'model building' . 2.0.1 program https://github.com/deepmind/alphafold 2 loop_ _ma_software_group.ordinal_id _ma_software_group.group_id _ma_software_group.software_id _ma_software_group.parameter_group_id 1 1 1 . loop_ _audit_author.name _audit_author.pdbx_ordinal 'Gao M' 1 'Coletti M' 2 'Davidson RB' 3 'Prout R' 4 'Abraham S' 5 'Hernandez B' 6 'Sedova A' 7 loop_ _chem_comp.id _chem_comp.type _chem_comp.name _chem_comp.formula _chem_comp.formula_weight _chem_comp.ma_provenance ALA 'L-peptide linking' ALANINE 'C3 H7 N O2' 89.094 'CCD Core' ARG 'L-peptide linking' ARGININE 'C6 H15 N4 O2 1' 175.212 'CCD Core' ASN 'L-peptide linking' ASPARAGINE 'C4 H8 N2 O3' 132.119 'CCD Core' ASP 'L-peptide linking' 'ASPARTIC ACID' 'C4 H7 N O4' 133.103 'CCD Core' CYS 'L-peptide linking' CYSTEINE 'C3 H7 N O2 S' 121.154 'CCD Core' GLN 'L-peptide linking' GLUTAMINE 'C5 H10 N2 O3' 146.146 'CCD Core' GLU 'L-peptide linking' 'GLUTAMIC ACID' 'C5 H9 N O4' 147.130 'CCD Core' GLY 'peptide linking' GLYCINE 'C2 H5 N O2' 75.067 'CCD Core' HIS 'L-peptide linking' HISTIDINE 'C6 H10 N3 O2 1' 156.165 'CCD Core' ILE 'L-peptide linking' ISOLEUCINE 'C6 H13 N O2' 131.175 'CCD Core' LEU 'L-peptide linking' LEUCINE 'C6 H13 N O2' 131.175 'CCD Core' LYS 'L-peptide linking' LYSINE 'C6 H15 N2 O2 1' 147.198 'CCD Core' MET 'L-peptide linking' METHIONINE 'C5 H11 N O2 S' 149.208 'CCD Core' PHE 'L-peptide linking' PHENYLALANINE 'C9 H11 N O2' 165.192 'CCD Core' PRO 'L-peptide linking' PROLINE 'C5 H9 N O2' 115.132 'CCD Core' SER 'L-peptide linking' SERINE 'C3 H7 N O3' 105.093 'CCD Core' THR 'L-peptide linking' THREONINE 'C4 H9 N O3' 119.120 'CCD Core' TYR 'L-peptide linking' TYROSINE 'C9 H11 N O3' 181.191 'CCD Core' VAL 'L-peptide linking' VALINE 'C5 H11 N O2' 117.148 'CCD Core' loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.details 1 polymer man Sphmag20G019100.1 16464.170 1 . loop_ _ma_target_ref_db_details.target_entity_id _ma_target_ref_db_details.db_name _ma_target_ref_db_details.db_name_other_details _ma_target_ref_db_details.db_code _ma_target_ref_db_details.db_accession _ma_target_ref_db_details.seq_db_isoform _ma_target_ref_db_details.seq_db_align_begin _ma_target_ref_db_details.seq_db_align_end _ma_target_ref_db_details.ncbi_taxonomy_id _ma_target_ref_db_details.organism_scientific _ma_target_ref_db_details.seq_db_sequence_version_date _ma_target_ref_db_details.seq_db_sequence_checksum 1 Other Phytozyme . 41948553 ? 1 132 2779801 'Sphagnum divinum' . . loop_ _entity_poly.entity_id _entity_poly.type _entity_poly.nstd_linkage _entity_poly.nstd_monomer _entity_poly.pdbx_strand_id _entity_poly.pdbx_seq_one_letter_code _entity_poly.pdbx_seq_one_letter_code_can 1 polypeptide(L) no no A ;MAVTHRLEATTLSSIDGVSFTALSGHQSFSSSLEKSINVRDGPNEGKVMLLGGGKPSAASQNGELQPTTT AVLLDLVSVINLKPYQLDLHRVINAAAGPPIDDPQSRPLKACGVEELKRVRQCLVENEKQAR ; ;MAVTHRLEATTLSSIDGVSFTALSGHQSFSSSLEKSINVRDGPNEGKVMLLGGGKPSAASQNGELQPTTT AVLLDLVSVINLKPYQLDLHRVINAAAGPPIDDPQSRPLKACGVEELKRVRQCLVENEKQAR ; loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id _entity_poly_seq.hetero 1 1 MET . 1 2 ALA . 1 3 VAL . 1 4 THR . 1 5 HIS . 1 6 ARG . 1 7 LEU . 1 8 GLU . 1 9 ALA . 1 10 THR . 1 11 THR . 1 12 LEU . 1 13 SER . 1 14 SER . 1 15 ILE . 1 16 ASP . 1 17 GLY . 1 18 VAL . 1 19 SER . 1 20 PHE . 1 21 THR . 1 22 ALA . 1 23 LEU . 1 24 SER . 1 25 GLY . 1 26 HIS . 1 27 GLN . 1 28 SER . 1 29 PHE . 1 30 SER . 1 31 SER . 1 32 SER . 1 33 LEU . 1 34 GLU . 1 35 LYS . 1 36 SER . 1 37 ILE . 1 38 ASN . 1 39 VAL . 1 40 ARG . 1 41 ASP . 1 42 GLY . 1 43 PRO . 1 44 ASN . 1 45 GLU . 1 46 GLY . 1 47 LYS . 1 48 VAL . 1 49 MET . 1 50 LEU . 1 51 LEU . 1 52 GLY . 1 53 GLY . 1 54 GLY . 1 55 LYS . 1 56 PRO . 1 57 SER . 1 58 ALA . 1 59 ALA . 1 60 SER . 1 61 GLN . 1 62 ASN . 1 63 GLY . 1 64 GLU . 1 65 LEU . 1 66 GLN . 1 67 PRO . 1 68 THR . 1 69 THR . 1 70 THR . 1 71 ALA . 1 72 VAL . 1 73 LEU . 1 74 LEU . 1 75 ASP . 1 76 LEU . 1 77 VAL . 1 78 SER . 1 79 VAL . 1 80 ILE . 1 81 ASN . 1 82 LEU . 1 83 LYS . 1 84 PRO . 1 85 TYR . 1 86 GLN . 1 87 LEU . 1 88 ASP . 1 89 LEU . 1 90 HIS . 1 91 ARG . 1 92 VAL . 1 93 ILE . 1 94 ASN . 1 95 ALA . 1 96 ALA . 1 97 ALA . 1 98 GLY . 1 99 PRO . 1 100 PRO . 1 101 ILE . 1 102 ASP . 1 103 ASP . 1 104 PRO . 1 105 GLN . 1 106 SER . 1 107 ARG . 1 108 PRO . 1 109 LEU . 1 110 LYS . 1 111 ALA . 1 112 CYS . 1 113 GLY . 1 114 VAL . 1 115 GLU . 1 116 GLU . 1 117 LEU . 1 118 LYS . 1 119 ARG . 1 120 VAL . 1 121 ARG . 1 122 GLN . 1 123 CYS . 1 124 LEU . 1 125 VAL . 1 126 GLU . 1 127 ASN . 1 128 GLU . 1 129 LYS . 1 130 GLN . 1 131 ALA . 1 132 ARG . loop_ _struct_asym.id _struct_asym.entity_id _struct_asym.details A 1 ? loop_ _pdbx_poly_seq_scheme.asym_id _pdbx_poly_seq_scheme.entity_id _pdbx_poly_seq_scheme.seq_id _pdbx_poly_seq_scheme.mon_id _pdbx_poly_seq_scheme.pdb_seq_num _pdbx_poly_seq_scheme.auth_seq_num _pdbx_poly_seq_scheme.pdb_mon_id _pdbx_poly_seq_scheme.auth_mon_id _pdbx_poly_seq_scheme.pdb_strand_id _pdbx_poly_seq_scheme.pdb_ins_code A 1 1 MET 1 1 MET MET A . A 1 2 ALA 2 2 ALA ALA A . A 1 3 VAL 3 3 VAL VAL A . A 1 4 THR 4 4 THR THR A . A 1 5 HIS 5 5 HIS HIS A . A 1 6 ARG 6 6 ARG ARG A . A 1 7 LEU 7 7 LEU LEU A . A 1 8 GLU 8 8 GLU GLU A . A 1 9 ALA 9 9 ALA ALA A . A 1 10 THR 10 10 THR THR A . A 1 11 THR 11 11 THR THR A . A 1 12 LEU 12 12 LEU LEU A . A 1 13 SER 13 13 SER SER A . A 1 14 SER 14 14 SER SER A . A 1 15 ILE 15 15 ILE ILE A . A 1 16 ASP 16 16 ASP ASP A . A 1 17 GLY 17 17 GLY GLY A . A 1 18 VAL 18 18 VAL VAL A . A 1 19 SER 19 19 SER SER A . A 1 20 PHE 20 20 PHE PHE A . A 1 21 THR 21 21 THR THR A . A 1 22 ALA 22 22 ALA ALA A . A 1 23 LEU 23 23 LEU LEU A . A 1 24 SER 24 24 SER SER A . A 1 25 GLY 25 25 GLY GLY A . A 1 26 HIS 26 26 HIS HIS A . A 1 27 GLN 27 27 GLN GLN A . A 1 28 SER 28 28 SER SER A . A 1 29 PHE 29 29 PHE PHE A . A 1 30 SER 30 30 SER SER A . A 1 31 SER 31 31 SER SER A . A 1 32 SER 32 32 SER SER A . A 1 33 LEU 33 33 LEU LEU A . A 1 34 GLU 34 34 GLU GLU A . A 1 35 LYS 35 35 LYS LYS A . A 1 36 SER 36 36 SER SER A . A 1 37 ILE 37 37 ILE ILE A . A 1 38 ASN 38 38 ASN ASN A . A 1 39 VAL 39 39 VAL VAL A . A 1 40 ARG 40 40 ARG ARG A . A 1 41 ASP 41 41 ASP ASP A . A 1 42 GLY 42 42 GLY GLY A . A 1 43 PRO 43 43 PRO PRO A . A 1 44 ASN 44 44 ASN ASN A . A 1 45 GLU 45 45 GLU GLU A . A 1 46 GLY 46 46 GLY GLY A . A 1 47 LYS 47 47 LYS LYS A . A 1 48 VAL 48 48 VAL VAL A . A 1 49 MET 49 49 MET MET A . A 1 50 LEU 50 50 LEU LEU A . A 1 51 LEU 51 51 LEU LEU A . A 1 52 GLY 52 52 GLY GLY A . A 1 53 GLY 53 53 GLY GLY A . A 1 54 GLY 54 54 GLY GLY A . A 1 55 LYS 55 55 LYS LYS A . A 1 56 PRO 56 56 PRO PRO A . A 1 57 SER 57 57 SER SER A . A 1 58 ALA 58 58 ALA ALA A . A 1 59 ALA 59 59 ALA ALA A . A 1 60 SER 60 60 SER SER A . A 1 61 GLN 61 61 GLN GLN A . A 1 62 ASN 62 62 ASN ASN A . A 1 63 GLY 63 63 GLY GLY A . A 1 64 GLU 64 64 GLU GLU A . A 1 65 LEU 65 65 LEU LEU A . A 1 66 GLN 66 66 GLN GLN A . A 1 67 PRO 67 67 PRO PRO A . A 1 68 THR 68 68 THR THR A . A 1 69 THR 69 69 THR THR A . A 1 70 THR 70 70 THR THR A . A 1 71 ALA 71 71 ALA ALA A . A 1 72 VAL 72 72 VAL VAL A . A 1 73 LEU 73 73 LEU LEU A . A 1 74 LEU 74 74 LEU LEU A . A 1 75 ASP 75 75 ASP ASP A . A 1 76 LEU 76 76 LEU LEU A . A 1 77 VAL 77 77 VAL VAL A . A 1 78 SER 78 78 SER SER A . A 1 79 VAL 79 79 VAL VAL A . A 1 80 ILE 80 80 ILE ILE A . A 1 81 ASN 81 81 ASN ASN A . A 1 82 LEU 82 82 LEU LEU A . A 1 83 LYS 83 83 LYS LYS A . A 1 84 PRO 84 84 PRO PRO A . A 1 85 TYR 85 85 TYR TYR A . A 1 86 GLN 86 86 GLN GLN A . A 1 87 LEU 87 87 LEU LEU A . A 1 88 ASP 88 88 ASP ASP A . A 1 89 LEU 89 89 LEU LEU A . A 1 90 HIS 90 90 HIS HIS A . A 1 91 ARG 91 91 ARG ARG A . A 1 92 VAL 92 92 VAL VAL A . A 1 93 ILE 93 93 ILE ILE A . A 1 94 ASN 94 94 ASN ASN A . A 1 95 ALA 95 95 ALA ALA A . A 1 96 ALA 96 96 ALA ALA A . A 1 97 ALA 97 97 ALA ALA A . A 1 98 GLY 98 98 GLY GLY A . A 1 99 PRO 99 99 PRO PRO A . A 1 100 PRO 100 100 PRO PRO A . A 1 101 ILE 101 101 ILE ILE A . A 1 102 ASP 102 102 ASP ASP A . A 1 103 ASP 103 103 ASP ASP A . A 1 104 PRO 104 104 PRO PRO A . A 1 105 GLN 105 105 GLN GLN A . A 1 106 SER 106 106 SER SER A . A 1 107 ARG 107 107 ARG ARG A . A 1 108 PRO 108 108 PRO PRO A . A 1 109 LEU 109 109 LEU LEU A . A 1 110 LYS 110 110 LYS LYS A . A 1 111 ALA 111 111 ALA ALA A . A 1 112 CYS 112 112 CYS CYS A . A 1 113 GLY 113 113 GLY GLY A . A 1 114 VAL 114 114 VAL VAL A . A 1 115 GLU 115 115 GLU GLU A . A 1 116 GLU 116 116 GLU GLU A . A 1 117 LEU 117 117 LEU LEU A . A 1 118 LYS 118 118 LYS LYS A . A 1 119 ARG 119 119 ARG ARG A . A 1 120 VAL 120 120 VAL VAL A . A 1 121 ARG 121 121 ARG ARG A . A 1 122 GLN 122 122 GLN GLN A . A 1 123 CYS 123 123 CYS CYS A . A 1 124 LEU 124 124 LEU LEU A . A 1 125 VAL 125 125 VAL VAL A . A 1 126 GLU 126 126 GLU GLU A . A 1 127 ASN 127 127 ASN ASN A . A 1 128 GLU 128 128 GLU GLU A . A 1 129 LYS 129 129 LYS LYS A . A 1 130 GLN 130 130 GLN GLN A . A 1 131 ALA 131 131 ALA ALA A . A 1 132 ARG 132 132 ARG ARG A . loop_ _ma_data.id _ma_data.name _ma_data.content_type _ma_data.content_type_other_details 1 Sphmag20G019100.1 target . 2 'Top scoring model' 'model coordinates' . loop_ _ma_data_group.ordinal_id _ma_data_group.group_id _ma_data_group.data_id 1 1 1 2 2 2 loop_ _ma_target_entity.entity_id _ma_target_entity.data_id _ma_target_entity.origin 1 1 'reference database' loop_ _ma_target_entity_instance.asym_id _ma_target_entity_instance.entity_id _ma_target_entity_instance.details A 1 ? loop_ _ma_protocol_step.ordinal_id _ma_protocol_step.protocol_id _ma_protocol_step.step_id _ma_protocol_step.method_type _ma_protocol_step.step_name _ma_protocol_step.details _ma_protocol_step.software_group_id 1 1 1 modeling AlphaFold . 1 2 1 2 'model selection' AlphaFold . 1 loop_ _ma_model_list.ordinal_id _ma_model_list.model_id _ma_model_list.model_group_id _ma_model_list.model_name _ma_model_list.model_group_name _ma_model_list.data_id _ma_model_list.model_type _ma_model_list.model_type_other_details 1 1 1 'Top scoring model' . 2 'Ab initio model' . 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_seq_id _atom_site.auth_seq_id _atom_site.pdbx_PDB_ins_code _atom_site.label_asym_id _atom_site.Cartn_x _atom_site.Cartn_y _atom_site.Cartn_z _atom_site.occupancy _atom_site.label_entity_id _atom_site.auth_asym_id _atom_site.B_iso_or_equiv _atom_site.pdbx_PDB_model_num ATOM 1 N N . MET 1 1 ? A 17.288 5.681 45.202 1.000 1 A 38.640 1 ATOM 2 C CA . MET 1 1 ? A 16.153 6.628 45.135 1.000 1 A 38.640 1 ATOM 3 C C . MET 1 1 ? A 16.371 7.488 43.897 1.000 1 A 38.640 1 ATOM 4 C CB . MET 1 1 ? A 16.086 7.455 46.435 1.000 1 A 38.640 1 ATOM 5 O O . MET 1 1 ? A 17.423 8.102 43.807 1.000 1 A 38.640 1 ATOM 6 C CG . MET 1 1 ? A 14.661 7.649 46.960 1.000 1 A 38.640 1 ATOM 7 S SD . MET 1 1 ? A 14.660 8.134 48.707 1.000 1 A 38.640 1 ATOM 8 C CE . MET 1 1 ? A 12.881 8.251 49.036 1.000 1 A 38.640 1 ATOM 9 N N . ALA 2 2 ? A 15.477 7.423 42.907 1.000 1 A 44.400 1 ATOM 10 C CA . ALA 2 2 ? A 15.587 8.153 41.641 1.000 1 A 44.400 1 ATOM 11 C C . ALA 2 2 ? A 14.616 9.340 41.648 1.000 1 A 44.400 1 ATOM 12 C CB . ALA 2 2 ? A 15.267 7.187 40.488 1.000 1 A 44.400 1 ATOM 13 O O . ALA 2 2 ? A 13.437 9.120 41.901 1.000 1 A 44.400 1 ATOM 14 N N . VAL 3 3 ? A 15.104 10.556 41.378 1.000 1 A 52.320 1 ATOM 15 C CA . VAL 3 3 ? A 14.298 11.770 41.119 1.000 1 A 52.320 1 ATOM 16 C C . VAL 3 3 ? A 15.131 12.666 40.184 1.000 1 A 52.320 1 ATOM 17 C CB . VAL 3 3 ? A 13.923 12.503 42.431 1.000 1 A 52.320 1 ATOM 18 O O . VAL 3 3 ? A 16.098 13.282 40.615 1.000 1 A 52.320 1 ATOM 19 C CG1 . VAL 3 3 ? A 13.035 13.722 42.165 1.000 1 A 52.320 1 ATOM 20 C CG2 . VAL 3 3 ? A 13.138 11.631 43.425 1.000 1 A 52.320 1 ATOM 21 N N . THR 4 4 ? A 15.058 12.438 38.869 1.000 1 A 39.700 1 ATOM 22 C CA . THR 4 4 ? A 14.279 13.199 37.862 1.000 1 A 39.700 1 ATOM 23 C C . THR 4 4 ? A 14.702 14.664 37.711 1.000 1 A 39.700 1 ATOM 24 C CB . THR 4 4 ? A 12.747 13.081 37.974 1.000 1 A 39.700 1 ATOM 25 O O . THR 4 4 ? A 14.160 15.550 38.370 1.000 1 A 39.700 1 ATOM 26 C CG2 . THR 4 4 ? A 12.243 11.645 37.838 1.000 1 A 39.700 1 ATOM 27 O OG1 . THR 4 4 ? A 12.283 13.605 39.186 1.000 1 A 39.700 1 ATOM 28 N N . HIS 5 5 ? A 15.602 14.927 36.756 1.000 1 A 52.260 1 ATOM 29 C CA . HIS 5 5 ? A 15.729 16.254 36.158 1.000 1 A 52.260 1 ATOM 30 C C . HIS 5 5 ? A 14.479 16.522 35.315 1.000 1 A 52.260 1 ATOM 31 C CB . HIS 5 5 ? A 17.024 16.378 35.344 1.000 1 A 52.260 1 ATOM 32 O O . HIS 5 5 ? A 14.310 16.000 34.215 1.000 1 A 52.260 1 ATOM 33 C CG . HIS 5 5 ? A 18.232 16.574 36.223 1.000 1 A 52.260 1 ATOM 34 C CD2 . HIS 5 5 ? A 19.071 15.602 36.697 1.000 1 A 52.260 1 ATOM 35 N ND1 . HIS 5 5 ? A 18.676 17.774 36.732 1.000 1 A 52.260 1 ATOM 36 C CE1 . HIS 5 5 ? A 19.755 17.529 37.495 1.000 1 A 52.260 1 ATOM 37 N NE2 . HIS 5 5 ? A 20.030 16.217 37.505 1.000 1 A 52.260 1 ATOM 38 N N . ARG 6 6 ? A 13.573 17.303 35.900 1.000 1 A 43.670 1 ATOM 39 C CA . ARG 6 6 ? A 12.439 17.951 35.248 1.000 1 A 43.670 1 ATOM 40 C C . ARG 6 6 ? A 12.994 18.873 34.158 1.000 1 A 43.670 1 ATOM 41 C CB . ARG 6 6 ? A 11.699 18.699 36.373 1.000 1 A 43.670 1 ATOM 42 O O . ARG 6 6 ? A 13.556 19.912 34.479 1.000 1 A 43.670 1 ATOM 43 C CG . ARG 6 6 ? A 10.494 19.543 35.950 1.000 1 A 43.670 1 ATOM 44 C CD . ARG 6 6 ? A 9.886 20.199 37.201 1.000 1 A 43.670 1 ATOM 45 N NE . ARG 6 6 ? A 9.062 21.368 36.852 1.000 1 A 43.670 1 ATOM 46 N NH1 . ARG 6 6 ? A 8.583 22.074 38.989 1.000 1 A 43.670 1 ATOM 47 N NH2 . ARG 6 6 ? A 7.945 23.307 37.242 1.000 1 A 43.670 1 ATOM 48 C CZ . ARG 6 6 ? A 8.532 22.237 37.695 1.000 1 A 43.670 1 ATOM 49 N N . LEU 7 7 ? A 12.880 18.475 32.894 1.000 1 A 53.920 1 ATOM 50 C CA . LEU 7 7 ? A 13.136 19.369 31.765 1.000 1 A 53.920 1 ATOM 51 C C . LEU 7 7 ? A 11.826 20.064 31.401 1.000 1 A 53.920 1 ATOM 52 C CB . LEU 7 7 ? A 13.805 18.609 30.608 1.000 1 A 53.920 1 ATOM 53 O O . LEU 7 7 ? A 10.800 19.425 31.170 1.000 1 A 53.920 1 ATOM 54 C CG . LEU 7 7 ? A 15.341 18.610 30.750 1.000 1 A 53.920 1 ATOM 55 C CD1 . LEU 7 7 ? A 15.958 17.435 29.996 1.000 1 A 53.920 1 ATOM 56 C CD2 . LEU 7 7 ? A 15.951 19.904 30.202 1.000 1 A 53.920 1 ATOM 57 N N . GLU 8 8 ? A 11.868 21.387 31.475 1.000 1 A 48.700 1 ATOM 58 C CA . GLU 8 8 ? A 10.741 22.294 31.318 1.000 1 A 48.700 1 ATOM 59 C C . GLU 8 8 ? A 10.211 22.280 29.879 1.000 1 A 48.700 1 ATOM 60 C CB . GLU 8 8 ? A 11.170 23.697 31.780 1.000 1 A 48.700 1 ATOM 61 O O . GLU 8 8 ? A 10.959 22.173 28.907 1.000 1 A 48.700 1 ATOM 62 C CG . GLU 8 8 ? A 11.464 23.701 33.293 1.000 1 A 48.700 1 ATOM 63 C CD . GLU 8 8 ? A 12.041 25.022 33.817 1.000 1 A 48.700 1 ATOM 64 O OE1 . GLU 8 8 ? A 11.759 25.307 35.004 1.000 1 A 48.700 1 ATOM 65 O OE2 . GLU 8 8 ? A 12.766 25.696 33.056 1.000 1 A 48.700 1 ATOM 66 N N . ALA 9 9 ? A 8.885 22.349 29.760 1.000 1 A 50.300 1 ATOM 67 C CA . ALA 9 9 ? A 8.163 22.275 28.502 1.000 1 A 50.300 1 ATOM 68 C C . ALA 9 9 ? A 8.570 23.422 27.568 1.000 1 A 50.300 1 ATOM 69 C CB . ALA 9 9 ? A 6.663 22.311 28.821 1.000 1 A 50.300 1 ATOM 70 O O . ALA 9 9 ? A 8.347 24.592 27.871 1.000 1 A 50.300 1 ATOM 71 N N . THR 10 10 ? A 9.135 23.091 26.407 1.000 1 A 55.780 1 ATOM 72 C CA . THR 10 10 ? A 9.378 24.078 25.352 1.000 1 A 55.780 1 ATOM 73 C C . THR 10 10 ? A 8.085 24.272 24.560 1.000 1 A 55.780 1 ATOM 74 C CB . THR 10 10 ? A 10.552 23.662 24.456 1.000 1 A 55.780 1 ATOM 75 O O . THR 10 10 ? A 7.742 23.468 23.696 1.000 1 A 55.780 1 ATOM 76 C CG2 . THR 10 10 ? A 10.991 24.799 23.533 1.000 1 A 55.780 1 ATOM 77 O OG1 . THR 10 10 ? A 11.666 23.330 25.254 1.000 1 A 55.780 1 ATOM 78 N N . THR 11 11 ? A 7.332 25.322 24.883 1.000 1 A 50.290 1 ATOM 79 C CA . THR 11 11 ? A 6.165 25.760 24.107 1.000 1 A 50.290 1 ATOM 80 C C . THR 11 11 ? A 6.635 26.433 22.818 1.000 1 A 50.290 1 ATOM 81 C CB . THR 11 11 ? A 5.289 26.727 24.926 1.000 1 A 50.290 1 ATOM 82 O O . THR 11 11 ? A 7.053 27.591 22.839 1.000 1 A 50.290 1 ATOM 83 C CG2 . THR 11 11 ? A 4.489 25.994 26.000 1.000 1 A 50.290 1 ATOM 84 O OG1 . THR 11 11 ? A 6.087 27.689 25.577 1.000 1 A 50.290 1 ATOM 85 N N . LEU 12 12 ? A 6.581 25.722 21.689 1.000 1 A 49.080 1 ATOM 86 C CA . LEU 12 12 ? A 6.775 26.332 20.372 1.000 1 A 49.080 1 ATOM 87 C C . LEU 12 12 ? A 5.489 27.069 19.978 1.000 1 A 49.080 1 ATOM 88 C CB . LEU 12 12 ? A 7.217 25.282 19.334 1.000 1 A 49.080 1 ATOM 89 O O . LEU 12 12 ? A 4.479 26.460 19.640 1.000 1 A 49.080 1 ATOM 90 C CG . LEU 12 12 ? A 8.651 24.752 19.539 1.000 1 A 49.080 1 ATOM 91 C CD1 . LEU 12 12 ? A 8.927 23.603 18.569 1.000 1 A 49.080 1 ATOM 92 C CD2 . LEU 12 12 ? A 9.713 25.830 19.294 1.000 1 A 49.080 1 ATOM 93 N N . SER 13 13 ? A 5.541 28.396 20.083 1.000 1 A 39.520 1 ATOM 94 C CA . SER 13 13 ? A 4.505 29.337 19.655 1.000 1 A 39.520 1 ATOM 95 C C . SER 13 13 ? A 4.364 29.315 18.130 1.000 1 A 39.520 1 ATOM 96 C CB . SER 13 13 ? A 4.916 30.734 20.141 1.000 1 A 39.520 1 ATOM 97 O O . SER 13 13 ? A 5.277 29.740 17.423 1.000 1 A 39.520 1 ATOM 98 O OG . SER 13 13 ? A 4.135 31.758 19.566 1.000 1 A 39.520 1 ATOM 99 N N . SER 14 14 ? A 3.221 28.862 17.617 1.000 1 A 45.280 1 ATOM 100 C CA . SER 14 14 ? A 2.859 29.002 16.206 1.000 1 A 45.280 1 ATOM 101 C C . SER 14 14 ? A 2.369 30.423 15.916 1.000 1 A 45.280 1 ATOM 102 C CB . SER 14 14 ? A 1.797 27.966 15.817 1.000 1 A 45.280 1 ATOM 103 O O . SER 14 14 ? A 1.507 30.952 16.619 1.000 1 A 45.280 1 ATOM 104 O OG . SER 14 14 ? A 0.701 28.015 16.710 1.000 1 A 45.280 1 ATOM 105 N N . ILE 15 15 ? A 2.901 31.029 14.856 1.000 1 A 46.890 1 ATOM 106 C CA . ILE 15 15 ? A 2.291 32.185 14.190 1.000 1 A 46.890 1 ATOM 107 C C . ILE 15 15 ? A 0.889 31.723 13.741 1.000 1 A 46.890 1 ATOM 108 C CB . ILE 15 15 ? A 3.226 32.633 13.037 1.000 1 A 46.890 1 ATOM 109 O O . ILE 15 15 ? A 0.778 30.683 13.100 1.000 1 A 46.890 1 ATOM 110 C CG1 . ILE 15 15 ? A 4.564 33.178 13.608 1.000 1 A 46.890 1 ATOM 111 C CG2 . ILE 15 15 ? A 2.568 33.690 12.136 1.000 1 A 46.890 1 ATOM 112 C CD1 . ILE 15 15 ? A 5.721 33.169 12.600 1.000 1 A 46.890 1 ATOM 113 N N . ASP 16 16 ? A -0.157 32.435 14.163 1.000 1 A 42.280 1 ATOM 114 C CA . ASP 16 16 ? A -1.593 32.102 14.054 1.000 1 A 42.280 1 ATOM 115 C C . ASP 16 16 ? A -2.153 31.010 14.998 1.000 1 A 42.280 1 ATOM 116 C CB . ASP 16 16 ? A -2.068 32.001 12.589 1.000 1 A 42.280 1 ATOM 117 O O . ASP 16 16 ? A -2.686 29.980 14.601 1.000 1 A 42.280 1 ATOM 118 C CG . ASP 16 16 ? A -2.130 33.357 11.879 1.000 1 A 42.280 1 ATOM 119 O OD1 . ASP 16 16 ? A -2.188 34.393 12.584 1.000 1 A 42.280 1 ATOM 120 O OD2 . ASP 16 16 ? A -2.157 33.350 10.629 1.000 1 A 42.280 1 ATOM 121 N N . GLY 17 17 ? A -2.112 31.286 16.306 1.000 1 A 41.190 1 ATOM 122 C CA . GLY 17 17 ? A -3.342 31.411 17.113 1.000 1 A 41.190 1 ATOM 123 C C . GLY 17 17 ? A -4.260 30.204 17.383 1.000 1 A 41.190 1 ATOM 124 O O . GLY 17 17 ? A -5.287 30.410 18.028 1.000 1 A 41.190 1 ATOM 125 N N . VAL 18 18 ? A -3.945 28.972 16.971 1.000 1 A 45.350 1 ATOM 126 C CA . VAL 18 18 ? A -4.779 27.792 17.285 1.000 1 A 45.350 1 ATOM 127 C C . VAL 18 18 ? A -3.985 26.769 18.097 1.000 1 A 45.350 1 ATOM 128 C CB . VAL 18 18 ? A -5.445 27.181 16.033 1.000 1 A 45.350 1 ATOM 129 O O . VAL 18 18 ? A -3.196 25.992 17.570 1.000 1 A 45.350 1 ATOM 130 C CG1 . VAL 18 18 ? A -6.629 26.296 16.456 1.000 1 A 45.350 1 ATOM 131 C CG2 . VAL 18 18 ? A -5.999 28.244 15.074 1.000 1 A 45.350 1 ATOM 132 N N . SER 19 19 ? A -4.187 26.775 19.416 1.000 1 A 44.250 1 ATOM 133 C CA . SER 19 19 ? A -3.617 25.780 20.328 1.000 1 A 44.250 1 ATOM 134 C C . SER 19 19 ? A -4.316 24.431 20.145 1.000 1 A 44.250 1 ATOM 135 C CB . SER 19 19 ? A -3.778 26.239 21.784 1.000 1 A 44.250 1 ATOM 136 O O . SER 19 19 ? A -5.471 24.278 20.538 1.000 1 A 44.250 1 ATOM 137 O OG . SER 19 19 ? A -3.065 27.438 22.012 1.000 1 A 44.250 1 ATOM 138 N N . PHE 20 20 ? A -3.621 23.431 19.600 1.000 1 A 46.290 1 ATOM 139 C CA . PHE 20 20 ? A -4.098 22.045 19.591 1.000 1 A 46.290 1 ATOM 140 C C . PHE 20 20 ? A -3.525 21.308 20.806 1.000 1 A 46.290 1 ATOM 141 C CB . PHE 20 20 ? A -3.753 21.332 18.273 1.000 1 A 46.290 1 ATOM 142 O O . PHE 20 20 ? A -2.312 21.156 20.946 1.000 1 A 46.290 1 ATOM 143 C CG . PHE 20 20 ? A -3.760 22.220 17.044 1.000 1 A 46.290 1 ATOM 144 C CD1 . PHE 20 20 ? A -4.969 22.589 16.424 1.000 1 A 46.290 1 ATOM 145 C CD2 . PHE 20 20 ? A -2.539 22.716 16.550 1.000 1 A 46.290 1 ATOM 146 C CE1 . PHE 20 20 ? A -4.951 23.447 15.310 1.000 1 A 46.290 1 ATOM 147 C CE2 . PHE 20 20 ? A -2.524 23.580 15.444 1.000 1 A 46.290 1 ATOM 148 C CZ . PHE 20 20 ? A -3.730 23.946 14.823 1.000 1 A 46.290 1 ATOM 149 N N . THR 21 21 ? A -4.386 20.840 21.705 1.000 1 A 47.090 1 ATOM 150 C CA . THR 21 21 ? A -3.991 19.954 22.801 1.000 1 A 47.090 1 ATOM 151 C C . THR 21 21 ? A -3.800 18.535 22.263 1.000 1 A 47.090 1 ATOM 152 C CB . THR 21 21 ? A -5.029 19.988 23.936 1.000 1 A 47.090 1 ATOM 153 O O . THR 21 21 ? A -4.761 17.822 21.988 1.000 1 A 47.090 1 ATOM 154 C CG2 . THR 21 21 ? A -4.923 21.274 24.755 1.000 1 A 47.090 1 ATOM 155 O OG1 . THR 21 21 ? A -6.342 19.955 23.425 1.000 1 A 47.090 1 ATOM 156 N N . ALA 22 22 ? A -2.551 18.087 22.124 1.000 1 A 49.650 1 ATOM 157 C CA . ALA 22 22 ? A -2.241 16.686 21.843 1.000 1 A 49.650 1 ATOM 158 C C . ALA 22 22 ? A -2.386 15.846 23.128 1.000 1 A 49.650 1 ATOM 159 C CB . ALA 22 22 ? A -0.861 16.587 21.181 1.000 1 A 49.650 1 ATOM 160 O O . ALA 22 22 ? A -1.409 15.489 23.781 1.000 1 A 49.650 1 ATOM 161 N N . LEU 23 23 ? A -3.629 15.563 23.520 1.000 1 A 44.850 1 ATOM 162 C CA . LEU 23 23 ? A -3.975 14.577 24.544 1.000 1 A 44.850 1 ATOM 163 C C . LEU 23 23 ? A -4.430 13.295 23.839 1.000 1 A 44.850 1 ATOM 164 C CB . LEU 23 23 ? A -5.041 15.167 25.499 1.000 1 A 44.850 1 ATOM 165 O O . LEU 23 23 ? A -5.619 13.087 23.621 1.000 1 A 44.850 1 ATOM 166 C CG . LEU 23 23 ? A -4.452 15.699 26.820 1.000 1 A 44.850 1 ATOM 167 C CD1 . LEU 23 23 ? A -5.198 16.949 27.284 1.000 1 A 44.850 1 ATOM 168 C CD2 . LEU 23 23 ? A -4.557 14.647 27.930 1.000 1 A 44.850 1 ATOM 169 N N . SER 24 24 ? A -3.491 12.417 23.483 1.000 1 A 48.850 1 ATOM 170 C CA . SER 24 24 ? A -3.826 11.018 23.194 1.000 1 A 48.850 1 ATOM 171 C C . SER 24 24 ? A -3.427 10.161 24.392 1.000 1 A 48.850 1 ATOM 172 C CB . SER 24 24 ? A -3.233 10.531 21.870 1.000 1 A 48.850 1 ATOM 173 O O . SER 24 24 ? A -2.247 9.887 24.618 1.000 1 A 48.850 1 ATOM 174 O OG . SER 24 24 ? A -1.825 10.535 21.914 1.000 1 A 48.850 1 ATOM 175 N N . GLY 25 25 ? A -4.436 9.787 25.180 1.000 1 A 39.150 1 ATOM 176 C CA . GLY 25 25 ? A -4.330 8.873 26.308 1.000 1 A 39.150 1 ATOM 177 C C . GLY 25 25 ? A -3.761 7.519 25.887 1.000 1 A 39.150 1 ATOM 178 O O . GLY 25 25 ? A -4.300 6.833 25.024 1.000 1 A 39.150 1 ATOM 179 N N . HIS 26 26 ? A -2.658 7.165 26.534 1.000 1 A 40.110 1 ATOM 180 C CA . HIS 26 26 ? A -1.943 5.901 26.457 1.000 1 A 40.110 1 ATOM 181 C C . HIS 26 26 ? A -2.735 4.841 27.251 1.000 1 A 40.110 1 ATOM 182 C CB . HIS 26 26 ? A -0.548 6.201 27.057 1.000 1 A 40.110 1 ATOM 183 O O . HIS 26 26 ? A -2.771 4.904 28.479 1.000 1 A 40.110 1 ATOM 184 C CG . HIS 26 26 ? A 0.581 5.302 26.635 1.000 1 A 40.110 1 ATOM 185 C CD2 . HIS 26 26 ? A 1.181 4.329 27.388 1.000 1 A 40.110 1 ATOM 186 N ND1 . HIS 26 26 ? A 1.322 5.439 25.485 1.000 1 A 40.110 1 ATOM 187 C CE1 . HIS 26 26 ? A 2.335 4.559 25.535 1.000 1 A 40.110 1 ATOM 188 N NE2 . HIS 26 26 ? A 2.292 3.857 26.678 1.000 1 A 40.110 1 ATOM 189 N N . GLN 27 27 ? A -3.401 3.894 26.582 1.000 1 A 45.540 1 ATOM 190 C CA . GLN 27 27 ? A -3.945 2.691 27.227 1.000 1 A 45.540 1 ATOM 191 C C . GLN 27 27 ? A -3.248 1.463 26.637 1.000 1 A 45.540 1 ATOM 192 C CB . GLN 27 27 ? A -5.479 2.608 27.123 1.000 1 A 45.540 1 ATOM 193 O O . GLN 27 27 ? A -3.474 1.096 25.487 1.000 1 A 45.540 1 ATOM 194 C CG . GLN 27 27 ? A -6.178 3.776 27.843 1.000 1 A 45.540 1 ATOM 195 C CD . GLN 27 27 ? A -7.668 3.544 28.101 1.000 1 A 45.540 1 ATOM 196 N NE2 . GLN 27 27 ? A -8.386 4.545 28.564 1.000 1 A 45.540 1 ATOM 197 O OE1 . GLN 27 27 ? A -8.221 2.473 27.929 1.000 1 A 45.540 1 ATOM 198 N N . SER 28 28 ? A -2.361 0.866 27.433 1.000 1 A 45.080 1 ATOM 199 C CA . SER 28 28 ? A -1.512 -0.272 27.070 1.000 1 A 45.080 1 ATOM 200 C C . SER 28 28 ? A -1.963 -1.531 27.816 1.000 1 A 45.080 1 ATOM 201 C CB . SER 28 28 ? A -0.046 0.035 27.432 1.000 1 A 45.080 1 ATOM 202 O O . SER 28 28 ? A -2.057 -1.500 29.039 1.000 1 A 45.080 1 ATOM 203 O OG . SER 28 28 ? A 0.369 1.242 26.821 1.000 1 A 45.080 1 ATOM 204 N N . PHE 29 29 ? A -2.144 -2.651 27.105 1.000 1 A 47.790 1 ATOM 205 C CA . PHE 29 29 ? A -2.167 -4.023 27.650 1.000 1 A 47.790 1 ATOM 206 C C . PHE 29 29 ? A -1.473 -4.953 26.622 1.000 1 A 47.790 1 ATOM 207 C CB . PHE 29 29 ? A -3.620 -4.456 27.943 1.000 1 A 47.790 1 ATOM 208 O O . PHE 29 29 ? A -2.037 -5.234 25.575 1.000 1 A 47.790 1 ATOM 209 C CG . PHE 29 29 ? A -4.299 -3.749 29.110 1.000 1 A 47.790 1 ATOM 210 C CD1 . PHE 29 29 ? A -3.966 -4.095 30.435 1.000 1 A 47.790 1 ATOM 211 C CD2 . PHE 29 29 ? A -5.276 -2.759 28.882 1.000 1 A 47.790 1 ATOM 212 C CE1 . PHE 29 29 ? A -4.597 -3.456 31.519 1.000 1 A 47.790 1 ATOM 213 C CE2 . PHE 29 29 ? A -5.908 -2.120 29.965 1.000 1 A 47.790 1 ATOM 214 C CZ . PHE 29 29 ? A -5.569 -2.467 31.284 1.000 1 A 47.790 1 ATOM 215 N N . SER 30 30 ? A -0.147 -5.141 26.706 1.000 1 A 41.820 1 ATOM 216 C CA . SER 30 30 ? A 0.601 -6.268 27.315 1.000 1 A 41.820 1 ATOM 217 C C . SER 30 30 ? A 0.684 -7.561 26.480 1.000 1 A 41.820 1 ATOM 218 C CB . SER 30 30 ? A 0.146 -6.599 28.742 1.000 1 A 41.820 1 ATOM 219 O O . SER 30 30 ? A -0.298 -8.278 26.328 1.000 1 A 41.820 1 ATOM 220 O OG . SER 30 30 ? A 1.023 -7.558 29.315 1.000 1 A 41.820 1 ATOM 221 N N . SER 31 31 ? A 1.906 -7.938 26.081 1.000 1 A 44.180 1 ATOM 222 C CA . SER 31 31 ? A 2.431 -9.270 26.414 1.000 1 A 44.180 1 ATOM 223 C C . SER 31 31 ? A 3.911 -9.169 26.809 1.000 1 A 44.180 1 ATOM 224 C CB . SER 31 31 ? A 2.170 -10.332 25.342 1.000 1 A 44.180 1 ATOM 225 O O . SER 31 31 ? A 4.667 -8.336 26.312 1.000 1 A 44.180 1 ATOM 226 O OG . SER 31 31 ? A 2.844 -10.038 24.142 1.000 1 A 44.180 1 ATOM 227 N N . SER 32 32 ? A 4.251 -9.962 27.817 1.000 1 A 39.890 1 ATOM 228 C CA . SER 32 32 ? A 5.418 -9.896 28.692 1.000 1 A 39.890 1 ATOM 229 C C . SER 32 32 ? A 6.563 -10.761 28.158 1.000 1 A 39.890 1 ATOM 230 C CB . SER 32 32 ? A 4.919 -10.419 30.050 1.000 1 A 39.890 1 ATOM 231 O O . SER 32 32 ? A 6.345 -11.939 27.895 1.000 1 A 39.890 1 ATOM 232 O OG . SER 32 32 ? A 5.947 -10.611 30.993 1.000 1 A 39.890 1 ATOM 233 N N . LEU 33 33 ? A 7.785 -10.222 28.071 1.000 1 A 50.910 1 ATOM 234 C CA . LEU 33 33 ? A 9.010 -11.028 28.102 1.000 1 A 50.910 1 ATOM 235 C C . LEU 33 33 ? A 9.762 -10.702 29.391 1.000 1 A 50.910 1 ATOM 236 C CB . LEU 33 33 ? A 9.869 -10.860 26.837 1.000 1 A 50.910 1 ATOM 237 O O . LEU 33 33 ? A 10.038 -9.549 29.722 1.000 1 A 50.910 1 ATOM 238 C CG . LEU 33 33 ? A 9.325 -11.603 25.600 1.000 1 A 50.910 1 ATOM 239 C CD1 . LEU 33 33 ? A 10.214 -11.283 24.397 1.000 1 A 50.910 1 ATOM 240 C CD2 . LEU 33 33 ? A 9.310 -13.126 25.768 1.000 1 A 50.910 1 ATOM 241 N N . GLU 34 34 ? A 9.979 -11.754 30.158 1.000 1 A 50.860 1 ATOM 242 C CA . GLU 34 34 ? A 10.248 -11.744 31.583 1.000 1 A 50.860 1 ATOM 243 C C . GLU 34 34 ? A 11.668 -11.252 31.907 1.000 1 A 50.860 1 ATOM 244 C CB . GLU 34 34 ? A 9.980 -13.167 32.103 1.000 1 A 50.860 1 ATOM 245 O O . GLU 34 34 ? A 12.640 -11.515 31.199 1.000 1 A 50.860 1 ATOM 246 C CG . GLU 34 34 ? A 8.519 -13.608 31.853 1.000 1 A 50.860 1 ATOM 247 C CD . GLU 34 34 ? A 8.328 -15.120 32.003 1.000 1 A 50.860 1 ATOM 248 O OE1 . GLU 34 34 ? A 7.455 -15.507 32.809 1.000 1 A 50.860 1 ATOM 249 O OE2 . GLU 34 34 ? A 9.040 -15.859 31.289 1.000 1 A 50.860 1 ATOM 250 N N . LYS 35 35 ? A 11.794 -10.540 33.032 1.000 1 A 43.080 1 ATOM 251 C CA . LYS 35 35 ? A 13.070 -10.221 33.680 1.000 1 A 43.080 1 ATOM 252 C C . LYS 35 35 ? A 13.723 -11.508 34.193 1.000 1 A 43.080 1 ATOM 253 C CB . LYS 35 35 ? A 12.811 -9.311 34.898 1.000 1 A 43.080 1 ATOM 254 O O . LYS 35 35 ? A 13.199 -12.118 35.118 1.000 1 A 43.080 1 ATOM 255 C CG . LYS 35 35 ? A 12.755 -7.809 34.605 1.000 1 A 43.080 1 ATOM 256 C CD . LYS 35 35 ? A 12.287 -7.074 35.871 1.000 1 A 43.080 1 ATOM 257 C CE . LYS 35 35 ? A 12.416 -5.558 35.714 1.000 1 A 43.080 1 ATOM 258 N NZ . LYS 35 35 ? A 11.804 -4.847 36.864 1.000 1 A 43.080 1 ATOM 259 N N . SER 36 36 ? A 14.944 -11.798 33.757 1.000 1 A 49.610 1 ATOM 260 C CA . SER 36 36 ? A 15.904 -12.537 34.585 1.000 1 A 49.610 1 ATOM 261 C C . SER 36 36 ? A 17.272 -11.861 34.528 1.000 1 A 49.610 1 ATOM 262 C CB . SER 36 36 ? A 15.937 -14.030 34.241 1.000 1 A 49.610 1 ATOM 263 O O . SER 36 36 ? A 18.119 -12.171 33.694 1.000 1 A 49.610 1 ATOM 264 O OG . SER 36 36 ? A 16.387 -14.240 32.923 1.000 1 A 49.610 1 ATOM 265 N N . ILE 37 37 ? A 17.471 -10.902 35.433 1.000 1 A 48.360 1 ATOM 266 C CA . ILE 37 37 ? A 18.797 -10.485 35.890 1.000 1 A 48.360 1 ATOM 267 C C . ILE 37 37 ? A 19.281 -11.598 36.816 1.000 1 A 48.360 1 ATOM 268 C CB . ILE 37 37 ? A 18.697 -9.124 36.629 1.000 1 A 48.360 1 ATOM 269 O O . ILE 37 37 ? A 18.633 -11.852 37.829 1.000 1 A 48.360 1 ATOM 270 C CG1 . ILE 37 37 ? A 18.515 -7.992 35.593 1.000 1 A 48.360 1 ATOM 271 C CG2 . ILE 37 37 ? A 19.912 -8.841 37.536 1.000 1 A 48.360 1 ATOM 272 C CD1 . ILE 37 37 ? A 18.032 -6.665 36.195 1.000 1 A 48.360 1 ATOM 273 N N . ASN 38 38 ? A 20.407 -12.234 36.497 1.000 1 A 50.220 1 ATOM 274 C CA . ASN 38 38 ? A 21.160 -12.969 37.504 1.000 1 A 50.220 1 ATOM 275 C C . ASN 38 38 ? A 22.540 -12.333 37.641 1.000 1 A 50.220 1 ATOM 276 C CB . ASN 38 38 ? A 21.165 -14.483 37.228 1.000 1 A 50.220 1 ATOM 277 O O . ASN 38 38 ? A 23.330 -12.285 36.700 1.000 1 A 50.220 1 ATOM 278 C CG . ASN 38 38 ? A 21.162 -15.297 38.517 1.000 1 A 50.220 1 ATOM 279 N ND2 . ASN 38 38 ? A 21.589 -16.535 38.474 1.000 1 A 50.220 1 ATOM 280 O OD1 . ASN 38 38 ? A 20.753 -14.856 39.575 1.000 1 A 50.220 1 ATOM 281 N N . VAL 39 39 ? A 22.771 -11.788 38.828 1.000 1 A 46.710 1 ATOM 282 C CA . VAL 39 39 ? A 24.003 -11.139 39.251 1.000 1 A 46.710 1 ATOM 283 C C . VAL 39 39 ? A 25.045 -12.237 39.459 1.000 1 A 46.710 1 ATOM 284 C CB . VAL 39 39 ? A 23.752 -10.352 40.562 1.000 1 A 46.710 1 ATOM 285 O O . VAL 39 39 ? A 24.841 -13.131 40.279 1.000 1 A 46.710 1 ATOM 286 C CG1 . VAL 39 39 ? A 24.896 -9.377 40.852 1.000 1 A 46.710 1 ATOM 287 C CG2 . VAL 39 39 ? A 22.444 -9.543 40.522 1.000 1 A 46.710 1 ATOM 288 N N . ARG 40 40 ? A 26.166 -12.187 38.739 1.000 1 A 52.400 1 ATOM 289 C CA . ARG 40 40 ? A 27.395 -12.849 39.185 1.000 1 A 52.400 1 ATOM 290 C C . ARG 40 40 ? A 28.517 -11.828 39.238 1.000 1 A 52.400 1 ATOM 291 C CB . ARG 40 40 ? A 27.727 -14.119 38.388 1.000 1 A 52.400 1 ATOM 292 O O . ARG 40 40 ? A 29.119 -11.470 38.233 1.000 1 A 52.400 1 ATOM 293 C CG . ARG 40 40 ? A 27.084 -15.340 39.069 1.000 1 A 52.400 1 ATOM 294 C CD . ARG 40 40 ? A 27.593 -16.655 38.476 1.000 1 A 52.400 1 ATOM 295 N NE . ARG 40 40 ? A 27.231 -17.800 39.336 1.000 1 A 52.400 1 ATOM 296 N NH1 . ARG 40 40 ? A 28.227 -19.440 38.079 1.000 1 A 52.400 1 ATOM 297 N NH2 . ARG 40 40 ? A 27.245 -19.976 40.012 1.000 1 A 52.400 1 ATOM 298 C CZ . ARG 40 40 ? A 27.567 -19.062 39.139 1.000 1 A 52.400 1 ATOM 299 N N . ASP 41 41 ? A 28.691 -11.361 40.463 1.000 1 A 42.390 1 ATOM 300 C CA . ASP 41 41 ? A 29.879 -10.736 41.019 1.000 1 A 42.390 1 ATOM 301 C C . ASP 41 41 ? A 31.150 -11.518 40.648 1.000 1 A 42.390 1 ATOM 302 C CB . ASP 41 41 ? A 29.698 -10.753 42.556 1.000 1 A 42.390 1 ATOM 303 O O . ASP 41 41 ? A 31.154 -12.753 40.671 1.000 1 A 42.390 1 ATOM 304 C CG . ASP 41 41 ? A 29.821 -9.384 43.215 1.000 1 A 42.390 1 ATOM 305 O OD1 . ASP 41 41 ? A 30.510 -8.520 42.630 1.000 1 A 42.390 1 ATOM 306 O OD2 . ASP 41 41 ? A 29.215 -9.230 44.297 1.000 1 A 42.390 1 ATOM 307 N N . GLY 42 42 ? A 32.234 -10.807 40.342 1.000 1 A 38.140 1 ATOM 308 C CA . GLY 42 42 ? A 33.546 -11.412 40.122 1.000 1 A 38.140 1 ATOM 309 C C . GLY 42 42 ? A 34.564 -10.446 39.508 1.000 1 A 38.140 1 ATOM 310 O O . GLY 42 42 ? A 34.449 -10.126 38.325 1.000 1 A 38.140 1 ATOM 311 N N . PRO 43 43 ? A 35.588 -10.001 40.259 1.000 1 A 52.560 1 ATOM 312 C CA . PRO 43 43 ? A 36.680 -9.207 39.722 1.000 1 A 52.560 1 ATOM 313 C C . PRO 43 43 ? A 37.793 -10.163 39.282 1.000 1 A 52.560 1 ATOM 314 C CB . PRO 43 43 ? A 37.090 -8.308 40.895 1.000 1 A 52.560 1 ATOM 315 O O . PRO 43 43 ? A 38.569 -10.601 40.120 1.000 1 A 52.560 1 ATOM 316 C CG . PRO 43 43 ? A 36.845 -9.178 42.134 1.000 1 A 52.560 1 ATOM 317 C CD . PRO 43 43 ? A 35.781 -10.190 41.693 1.000 1 A 52.560 1 ATOM 318 N N . ASN 44 44 ? A 37.859 -10.556 38.006 1.000 1 A 42.510 1 ATOM 319 C CA . ASN 44 44 ? A 39.086 -11.148 37.457 1.000 1 A 42.510 1 ATOM 320 C C . ASN 44 44 ? A 39.076 -11.243 35.924 1.000 1 A 42.510 1 ATOM 321 C CB . ASN 44 44 ? A 39.406 -12.517 38.106 1.000 1 A 42.510 1 ATOM 322 O O . ASN 44 44 ? A 38.314 -11.992 35.322 1.000 1 A 42.510 1 ATOM 323 C CG . ASN 44 44 ? A 40.577 -12.416 39.079 1.000 1 A 42.510 1 ATOM 324 N ND2 . ASN 44 44 ? A 40.529 -13.091 40.203 1.000 1 A 42.510 1 ATOM 325 O OD1 . ASN 44 44 ? A 41.561 -11.739 38.839 1.000 1 A 42.510 1 ATOM 326 N N . GLU 45 45 ? A 39.947 -10.432 35.332 1.000 1 A 39.070 1 ATOM 327 C CA . GLU 45 45 ? A 40.777 -10.685 34.151 1.000 1 A 39.070 1 ATOM 328 C C . GLU 45 45 ? A 40.355 -11.837 33.219 1.000 1 A 39.070 1 ATOM 329 C CB . GLU 45 45 ? A 42.228 -10.869 34.629 1.000 1 A 39.070 1 ATOM 330 O O . GLU 45 45 ? A 40.745 -12.990 33.378 1.000 1 A 39.070 1 ATOM 331 C CG . GLU 45 45 ? A 42.693 -9.685 35.501 1.000 1 A 39.070 1 ATOM 332 C CD . GLU 45 45 ? A 44.195 -9.689 35.809 1.000 1 A 39.070 1 ATOM 333 O OE1 . GLU 45 45 ? A 44.617 -8.748 36.516 1.000 1 A 39.070 1 ATOM 334 O OE2 . GLU 45 45 ? A 44.915 -10.561 35.273 1.000 1 A 39.070 1 ATOM 335 N N . GLY 46 46 ? A 39.626 -11.491 32.159 1.000 1 A 43.200 1 ATOM 336 C CA . GLY 46 46 ? A 39.300 -12.401 31.065 1.000 1 A 43.200 1 ATOM 337 C C . GLY 46 46 ? A 39.339 -11.663 29.738 1.000 1 A 43.200 1 ATOM 338 O O . GLY 46 46 ? A 38.302 -11.293 29.199 1.000 1 A 43.200 1 ATOM 339 N N . LYS 47 47 ? A 40.549 -11.417 29.222 1.000 1 A 42.380 1 ATOM 340 C CA . LYS 47 47 ? A 40.782 -11.009 27.830 1.000 1 A 42.380 1 ATOM 341 C C . LYS 47 47 ? A 40.031 -11.965 26.895 1.000 1 A 42.380 1 ATOM 342 C CB . LYS 47 47 ? A 42.290 -11.097 27.507 1.000 1 A 42.380 1 ATOM 343 O O . LYS 47 47 ? A 40.530 -13.047 26.604 1.000 1 A 42.380 1 ATOM 344 C CG . LYS 47 47 ? A 43.139 -9.886 27.907 1.000 1 A 42.380 1 ATOM 345 C CD . LYS 47 47 ? A 44.615 -10.191 27.601 1.000 1 A 42.380 1 ATOM 346 C CE . LYS 47 47 ? A 45.501 -8.961 27.822 1.000 1 A 42.380 1 ATOM 347 N NZ . LYS 47 47 ? A 46.937 -9.284 27.621 1.000 1 A 42.380 1 ATOM 348 N N . VAL 48 48 ? A 38.882 -11.551 26.369 1.000 1 A 49.980 1 ATOM 349 C CA . VAL 48 48 ? A 38.333 -12.132 25.142 1.000 1 A 49.980 1 ATOM 350 C C . VAL 48 48 ? A 38.283 -11.019 24.113 1.000 1 A 49.980 1 ATOM 351 C CB . VAL 48 48 ? A 37.007 -12.885 25.320 1.000 1 A 49.980 1 ATOM 352 O O . VAL 48 48 ? A 37.623 -9.996 24.263 1.000 1 A 49.980 1 ATOM 353 C CG1 . VAL 48 48 ? A 36.726 -13.711 24.055 1.000 1 A 49.980 1 ATOM 354 C CG2 . VAL 48 48 ? A 37.075 -13.859 26.503 1.000 1 A 49.980 1 ATOM 355 N N . MET 49 49 ? A 39.140 -11.208 23.124 1.000 1 A 50.980 1 ATOM 356 C CA . MET 49 49 ? A 39.527 -10.280 22.082 1.000 1 A 50.980 1 ATOM 357 C C . MET 49 49 ? A 38.293 -9.772 21.323 1.000 1 A 50.980 1 ATOM 358 C CB . MET 49 49 ? A 40.503 -11.092 21.208 1.000 1 A 50.980 1 ATOM 359 O O . MET 49 49 ? A 37.656 -10.532 20.597 1.000 1 A 50.980 1 ATOM 360 C CG . MET 49 49 ? A 41.505 -10.284 20.389 1.000 1 A 50.980 1 ATOM 361 S SD . MET 49 49 ? A 43.023 -11.225 20.036 1.000 1 A 50.980 1 ATOM 362 C CE . MET 49 49 ? A 42.416 -12.547 18.952 1.000 1 A 50.980 1 ATOM 363 N N . LEU 50 50 ? A 37.976 -8.482 21.469 1.000 1 A 52.250 1 ATOM 364 C CA . LEU 50 50 ? A 37.086 -7.748 20.565 1.000 1 A 52.250 1 ATOM 365 C C . LEU 50 50 ? A 37.773 -7.644 19.192 1.000 1 A 52.250 1 ATOM 366 C CB . LEU 50 50 ? A 36.726 -6.377 21.185 1.000 1 A 52.250 1 ATOM 367 O O . LEU 50 50 ? A 38.368 -6.629 18.832 1.000 1 A 52.250 1 ATOM 368 C CG . LEU 50 50 ? A 35.484 -6.427 22.102 1.000 1 A 52.250 1 ATOM 369 C CD1 . LEU 50 50 ? A 35.682 -5.567 23.350 1.000 1 A 52.250 1 ATOM 370 C CD2 . LEU 50 50 ? A 34.244 -5.912 21.365 1.000 1 A 52.250 1 ATOM 371 N N . LEU 51 51 ? A 37.736 -8.743 18.438 1.000 1 A 52.060 1 ATOM 372 C CA . LEU 51 51 ? A 38.046 -8.798 17.013 1.000 1 A 52.060 1 ATOM 373 C C . LEU 51 51 ? A 36.939 -8.054 16.267 1.000 1 A 52.060 1 ATOM 374 C CB . LEU 51 51 ? A 38.148 -10.268 16.563 1.000 1 A 52.060 1 ATOM 375 O O . LEU 51 51 ? A 35.949 -8.639 15.840 1.000 1 A 52.060 1 ATOM 376 C CG . LEU 51 51 ? A 39.547 -10.878 16.732 1.000 1 A 52.060 1 ATOM 377 C CD1 . LEU 51 51 ? A 39.427 -12.396 16.843 1.000 1 A 52.060 1 ATOM 378 C CD2 . LEU 51 51 ? A 40.447 -10.544 15.539 1.000 1 A 52.060 1 ATOM 379 N N . GLY 52 52 ? A 37.099 -6.740 16.161 1.000 1 A 44.140 1 ATOM 380 C CA . GLY 52 52 ? A 36.191 -5.888 15.407 1.000 1 A 44.140 1 ATOM 381 C C . GLY 52 52 ? A 35.848 -4.617 16.155 1.000 1 A 44.140 1 ATOM 382 O O . GLY 52 52 ? A 34.693 -4.386 16.495 1.000 1 A 44.140 1 ATOM 383 N N . GLY 53 53 ? A 36.854 -3.768 16.371 1.000 1 A 36.470 1 ATOM 384 C CA . GLY 53 53 ? A 36.648 -2.339 16.581 1.000 1 A 36.470 1 ATOM 385 C C . GLY 53 53 ? A 36.037 -1.715 15.327 1.000 1 A 36.470 1 ATOM 386 O O . GLY 53 53 ? A 36.709 -1.024 14.570 1.000 1 A 36.470 1 ATOM 387 N N . GLY 54 54 ? A 34.760 -1.988 15.085 1.000 1 A 37.100 1 ATOM 388 C CA . GLY 54 54 ? A 33.929 -1.171 14.229 1.000 1 A 37.100 1 ATOM 389 C C . GLY 54 54 ? A 33.515 0.026 15.060 1.000 1 A 37.100 1 ATOM 390 O O . GLY 54 54 ? A 32.742 -0.116 16.005 1.000 1 A 37.100 1 ATOM 391 N N . LYS 55 55 ? A 34.044 1.205 14.723 1.000 1 A 47.930 1 ATOM 392 C CA . LYS 55 55 ? A 33.382 2.482 15.009 1.000 1 A 47.930 1 ATOM 393 C C . LYS 55 55 ? A 31.856 2.261 14.987 1.000 1 A 47.930 1 ATOM 394 C CB . LYS 55 55 ? A 33.762 3.473 13.882 1.000 1 A 47.930 1 ATOM 395 O O . LYS 55 55 ? A 31.383 1.641 14.028 1.000 1 A 47.930 1 ATOM 396 C CG . LYS 55 55 ? A 34.736 4.580 14.297 1.000 1 A 47.930 1 ATOM 397 C CD . LYS 55 55 ? A 35.197 5.348 13.048 1.000 1 A 47.930 1 ATOM 398 C CE . LYS 55 55 ? A 36.027 6.578 13.430 1.000 1 A 47.930 1 ATOM 399 N NZ . LYS 55 55 ? A 36.599 7.246 12.233 1.000 1 A 47.930 1 ATOM 400 N N . PRO 56 56 ? A 31.065 2.833 15.912 1.000 1 A 44.120 1 ATOM 401 C CA . PRO 56 56 ? A 29.741 3.273 15.520 1.000 1 A 44.120 1 ATOM 402 C C . PRO 56 56 ? A 29.998 4.361 14.476 1.000 1 A 44.120 1 ATOM 403 C CB . PRO 56 56 ? A 29.063 3.758 16.803 1.000 1 A 44.120 1 ATOM 404 O O . PRO 56 56 ? A 30.088 5.547 14.786 1.000 1 A 44.120 1 ATOM 405 C CG . PRO 56 56 ? A 30.233 4.257 17.652 1.000 1 A 44.120 1 ATOM 406 C CD . PRO 56 56 ? A 31.431 3.416 17.195 1.000 1 A 44.120 1 ATOM 407 N N . SER 57 57 ? A 30.278 3.954 13.235 1.000 1 A 39.040 1 ATOM 408 C CA . SER 57 57 ? A 30.203 4.868 12.119 1.000 1 A 39.040 1 ATOM 409 C C . SER 57 57 ? A 28.777 5.343 12.199 1.000 1 A 39.040 1 ATOM 410 C CB . SER 57 57 ? A 30.487 4.202 10.772 1.000 1 A 39.040 1 ATOM 411 O O . SER 57 57 ? A 27.853 4.531 12.158 1.000 1 A 39.040 1 ATOM 412 O OG . SER 57 57 ? A 31.883 4.202 10.527 1.000 1 A 39.040 1 ATOM 413 N N . ALA 58 58 ? A 28.637 6.641 12.418 1.000 1 A 38.720 1 ATOM 414 C CA . ALA 58 58 ? A 27.441 7.382 12.129 1.000 1 A 38.720 1 ATOM 415 C C . ALA 58 58 ? A 26.959 6.955 10.736 1.000 1 A 38.720 1 ATOM 416 C CB . ALA 58 58 ? A 27.834 8.864 12.202 1.000 1 A 38.720 1 ATOM 417 O O . ALA 58 58 ? A 27.363 7.517 9.724 1.000 1 A 38.720 1 ATOM 418 N N . ALA 59 59 ? A 26.149 5.904 10.663 1.000 1 A 41.700 1 ATOM 419 C CA . ALA 59 59 ? A 25.375 5.592 9.485 1.000 1 A 41.700 1 ATOM 420 C C . ALA 59 59 ? A 24.158 6.506 9.595 1.000 1 A 41.700 1 ATOM 421 C CB . ALA 59 59 ? A 25.100 4.084 9.400 1.000 1 A 41.700 1 ATOM 422 O O . ALA 59 59 ? A 23.124 6.116 10.126 1.000 1 A 41.700 1 ATOM 423 N N . SER 60 60 ? A 24.415 7.777 9.257 1.000 1 A 36.430 1 ATOM 424 C CA . SER 60 60 ? A 23.517 8.711 8.577 1.000 1 A 36.430 1 ATOM 425 C C . SER 60 60 ? A 22.037 8.449 8.891 1.000 1 A 36.430 1 ATOM 426 C CB . SER 60 60 ? A 23.824 8.585 7.072 1.000 1 A 36.430 1 ATOM 427 O O . SER 60 60 ? A 21.435 7.519 8.372 1.000 1 A 36.430 1 ATOM 428 O OG . SER 60 60 ? A 23.912 9.843 6.452 1.000 1 A 36.430 1 ATOM 429 N N . GLN 61 61 ? A 21.362 9.237 9.731 1.000 1 A 40.680 1 ATOM 430 C CA . GLN 61 61 ? A 20.814 10.525 9.275 1.000 1 A 40.680 1 ATOM 431 C C . GLN 61 61 ? A 20.784 10.589 7.740 1.000 1 A 40.680 1 ATOM 432 C CB . GLN 61 61 ? A 21.563 11.730 9.879 1.000 1 A 40.680 1 ATOM 433 O O . GLN 61 61 ? A 21.692 11.165 7.164 1.000 1 A 40.680 1 ATOM 434 C CG . GLN 61 61 ? A 21.311 11.915 11.383 1.000 1 A 40.680 1 ATOM 435 C CD . GLN 61 61 ? A 21.892 13.221 11.929 1.000 1 A 40.680 1 ATOM 436 N NE2 . GLN 61 61 ? A 21.729 13.497 13.204 1.000 1 A 40.680 1 ATOM 437 O OE1 . GLN 61 61 ? A 22.500 14.023 11.245 1.000 1 A 40.680 1 ATOM 438 N N . ASN 62 62 ? A 19.889 9.821 7.110 1.000 1 A 40.580 1 ATOM 439 C CA . ASN 62 62 ? A 19.413 9.924 5.720 1.000 1 A 40.580 1 ATOM 440 C C . ASN 62 62 ? A 18.517 8.706 5.432 1.000 1 A 40.580 1 ATOM 441 C CB . ASN 62 62 ? A 20.553 10.062 4.681 1.000 1 A 40.580 1 ATOM 442 O O . ASN 62 62 ? A 18.893 7.762 4.742 1.000 1 A 40.580 1 ATOM 443 C CG . ASN 62 62 ? A 20.977 11.510 4.454 1.000 1 A 40.580 1 ATOM 444 N ND2 . ASN 62 62 ? A 21.918 11.738 3.571 1.000 1 A 40.580 1 ATOM 445 O OD1 . ASN 62 62 ? A 20.458 12.450 5.037 1.000 1 A 40.580 1 ATOM 446 N N . GLY 63 63 ? A 17.316 8.702 6.016 1.000 1 A 44.000 1 ATOM 447 C CA . GLY 63 63 ? A 16.231 7.825 5.578 1.000 1 A 44.000 1 ATOM 448 C C . GLY 63 63 ? A 15.612 8.392 4.305 1.000 1 A 44.000 1 ATOM 449 O O . GLY 63 63 ? A 14.503 8.904 4.353 1.000 1 A 44.000 1 ATOM 450 N N . GLU 64 64 ? A 16.347 8.381 3.192 1.000 1 A 44.210 1 ATOM 451 C CA . GLU 64 64 ? A 15.815 8.823 1.902 1.000 1 A 44.210 1 ATOM 452 C C . GLU 64 64 ? A 14.778 7.815 1.397 1.000 1 A 44.210 1 ATOM 453 C CB . GLU 64 64 ? A 16.933 9.025 0.867 1.000 1 A 44.210 1 ATOM 454 O O . GLU 64 64 ? A 15.098 6.694 0.987 1.000 1 A 44.210 1 ATOM 455 C CG . GLU 64 64 ? A 17.522 10.439 0.920 1.000 1 A 44.210 1 ATOM 456 C CD . GLU 64 64 ? A 18.581 10.631 -0.173 1.000 1 A 44.210 1 ATOM 457 O OE1 . GLU 64 64 ? A 18.474 11.631 -0.913 1.000 1 A 44.210 1 ATOM 458 O OE2 . GLU 64 64 ? A 19.485 9.767 -0.242 1.000 1 A 44.210 1 ATOM 459 N N . LEU 65 65 ? A 13.507 8.218 1.423 1.000 1 A 51.570 1 ATOM 460 C CA . LEU 65 65 ? A 12.463 7.565 0.645 1.000 1 A 51.570 1 ATOM 461 C C . LEU 65 65 ? A 12.805 7.680 -0.840 1.000 1 A 51.570 1 ATOM 462 C CB . LEU 65 65 ? A 11.105 8.204 0.963 1.000 1 A 51.570 1 ATOM 463 O O . LEU 65 65 ? A 12.798 8.761 -1.422 1.000 1 A 51.570 1 ATOM 464 C CG . LEU 65 65 ? A 10.399 7.458 2.106 1.000 1 A 51.570 1 ATOM 465 C CD1 . LEU 65 65 ? A 9.607 8.443 2.927 1.000 1 A 51.570 1 ATOM 466 C CD2 . LEU 65 65 ? A 9.435 6.394 1.578 1.000 1 A 51.570 1 ATOM 467 N N . GLN 66 66 ? A 13.104 6.533 -1.442 1.000 1 A 49.530 1 ATOM 468 C CA . GLN 66 66 ? A 13.366 6.390 -2.869 1.000 1 A 49.530 1 ATOM 469 C C . GLN 66 66 ? A 12.258 7.048 -3.720 1.000 1 A 49.530 1 ATOM 470 C CB . GLN 66 66 ? A 13.466 4.891 -3.180 1.000 1 A 49.530 1 ATOM 471 O O . GLN 66 66 ? A 11.079 6.750 -3.506 1.000 1 A 49.530 1 ATOM 472 C CG . GLN 66 66 ? A 14.865 4.344 -2.858 1.000 1 A 49.530 1 ATOM 473 C CD . GLN 66 66 ? A 15.864 4.514 -4.008 1.000 1 A 49.530 1 ATOM 474 N NE2 . GLN 66 66 ? A 17.136 4.282 -3.777 1.000 1 A 49.530 1 ATOM 475 O OE1 . GLN 66 66 ? A 15.528 4.816 -5.141 1.000 1 A 49.530 1 ATOM 476 N N . PRO 67 67 ? A 12.602 7.871 -4.730 1.000 1 A 51.030 1 ATOM 477 C CA . PRO 67 67 ? A 11.637 8.593 -5.571 1.000 1 A 51.030 1 ATOM 478 C C . PRO 67 67 ? A 10.708 7.665 -6.375 1.000 1 A 51.030 1 ATOM 479 C CB . PRO 67 67 ? A 12.491 9.489 -6.480 1.000 1 A 51.030 1 ATOM 480 O O . PRO 67 67 ? A 9.626 8.063 -6.804 1.000 1 A 51.030 1 ATOM 481 C CG . PRO 67 67 ? A 13.864 8.818 -6.504 1.000 1 A 51.030 1 ATOM 482 C CD . PRO 67 67 ? A 13.965 8.198 -5.118 1.000 1 A 51.030 1 ATOM 483 N N . THR 68 68 ? A 11.086 6.398 -6.540 1.000 1 A 54.780 1 ATOM 484 C CA . THR 68 68 ? A 10.253 5.354 -7.152 1.000 1 A 54.780 1 ATOM 485 C C . THR 68 68 ? A 9.115 4.895 -6.239 1.000 1 A 54.780 1 ATOM 486 C CB . THR 68 68 ? A 11.129 4.157 -7.541 1.000 1 A 54.780 1 ATOM 487 O O . THR 68 68 ? A 8.019 4.622 -6.723 1.000 1 A 54.780 1 ATOM 488 C CG2 . THR 68 68 ? A 12.023 4.490 -8.735 1.000 1 A 54.780 1 ATOM 489 O OG1 . THR 68 68 ? A 11.984 3.817 -6.471 1.000 1 A 54.780 1 ATOM 490 N N . THR 69 69 ? A 9.322 4.888 -4.921 1.000 1 A 54.920 1 ATOM 491 C CA . THR 69 69 ? A 8.271 4.613 -3.928 1.000 1 A 54.920 1 ATOM 492 C C . THR 69 69 ? A 7.236 5.739 -3.921 1.000 1 A 54.920 1 ATOM 493 C CB . THR 69 69 ? A 8.889 4.443 -2.532 1.000 1 A 54.920 1 ATOM 494 O O . THR 69 69 ? A 6.036 5.482 -3.860 1.000 1 A 54.920 1 ATOM 495 C CG2 . THR 69 69 ? A 7.891 3.915 -1.504 1.000 1 A 54.920 1 ATOM 496 O OG1 . THR 69 69 ? A 9.942 3.505 -2.580 1.000 1 A 54.920 1 ATOM 497 N N . THR 70 70 ? A 7.689 6.983 -4.081 1.000 1 A 54.800 1 ATOM 498 C CA . THR 70 70 ? A 6.847 8.179 -4.218 1.000 1 A 54.800 1 ATOM 499 C C . THR 70 70 ? A 5.951 8.123 -5.455 1.000 1 A 54.800 1 ATOM 500 C CB . THR 70 70 ? A 7.749 9.418 -4.299 1.000 1 A 54.800 1 ATOM 501 O O . THR 70 70 ? A 4.756 8.399 -5.366 1.000 1 A 54.800 1 ATOM 502 C CG2 . THR 70 70 ? A 6.979 10.738 -4.321 1.000 1 A 54.800 1 ATOM 503 O OG1 . THR 70 70 ? A 8.676 9.384 -3.238 1.000 1 A 54.800 1 ATOM 504 N N . ALA 71 71 ? A 6.501 7.714 -6.603 1.000 1 A 55.410 1 ATOM 505 C CA . ALA 71 71 ? A 5.760 7.621 -7.861 1.000 1 A 55.410 1 ATOM 506 C C . ALA 71 71 ? A 4.663 6.539 -7.828 1.000 1 A 55.410 1 ATOM 507 C CB . ALA 71 71 ? A 6.769 7.381 -8.989 1.000 1 A 55.410 1 ATOM 508 O O . ALA 71 71 ? A 3.550 6.785 -8.284 1.000 1 A 55.410 1 ATOM 509 N N . VAL 72 72 ? A 4.941 5.374 -7.228 1.000 1 A 59.810 1 ATOM 510 C CA . VAL 72 72 ? A 3.960 4.280 -7.087 1.000 1 A 59.810 1 ATOM 511 C C . VAL 72 72 ? A 2.836 4.654 -6.111 1.000 1 A 59.810 1 ATOM 512 C CB . VAL 72 72 ? A 4.675 2.976 -6.672 1.000 1 A 59.810 1 ATOM 513 O O . VAL 72 72 ? A 1.674 4.345 -6.363 1.000 1 A 59.810 1 ATOM 514 C CG1 . VAL 72 72 ? A 3.705 1.825 -6.379 1.000 1 A 59.810 1 ATOM 515 C CG2 . VAL 72 72 ? A 5.614 2.494 -7.787 1.000 1 A 59.810 1 ATOM 516 N N . LEU 73 73 ? A 3.150 5.372 -5.028 1.000 1 A 58.910 1 ATOM 517 C CA . LEU 73 73 ? A 2.155 5.860 -4.064 1.000 1 A 58.910 1 ATOM 518 C C . LEU 73 73 ? A 1.226 6.935 -4.662 1.000 1 A 58.910 1 ATOM 519 C CB . LEU 73 73 ? A 2.898 6.380 -2.819 1.000 1 A 58.910 1 ATOM 520 O O . LEU 73 73 ? A 0.029 6.941 -4.373 1.000 1 A 58.910 1 ATOM 521 C CG . LEU 73 73 ? A 3.491 5.284 -1.914 1.000 1 A 58.910 1 ATOM 522 C CD1 . LEU 73 73 ? A 4.386 5.931 -0.855 1.000 1 A 58.910 1 ATOM 523 C CD2 . LEU 73 73 ? A 2.406 4.482 -1.190 1.000 1 A 58.910 1 ATOM 524 N N . LEU 74 74 ? A 1.746 7.814 -5.525 1.000 1 A 58.800 1 ATOM 525 C CA . LEU 74 74 ? A 0.958 8.843 -6.216 1.000 1 A 58.800 1 ATOM 526 C C . LEU 74 74 ? A 0.087 8.271 -7.353 1.000 1 A 58.800 1 ATOM 527 C CB . LEU 74 74 ? A 1.914 9.936 -6.731 1.000 1 A 58.800 1 ATOM 528 O O . LEU 74 74 ? A -1.026 8.757 -7.578 1.000 1 A 58.800 1 ATOM 529 C CG . LEU 74 74 ? A 2.546 10.796 -5.618 1.000 1 A 58.800 1 ATOM 530 C CD1 . LEU 74 74 ? A 3.684 11.635 -6.200 1.000 1 A 58.800 1 ATOM 531 C CD2 . LEU 74 74 ? A 1.532 11.746 -4.972 1.000 1 A 58.800 1 ATOM 532 N N . ASP 75 75 ? A 0.547 7.216 -8.027 1.000 1 A 58.370 1 ATOM 533 C CA . ASP 75 75 ? A -0.234 6.496 -9.042 1.000 1 A 58.370 1 ATOM 534 C C . ASP 75 75 ? A -1.405 5.722 -8.404 1.000 1 A 58.370 1 ATOM 535 C CB . ASP 75 75 ? A 0.718 5.589 -9.839 1.000 1 A 58.370 1 ATOM 536 O O . ASP 75 75 ? A -2.553 5.831 -8.834 1.000 1 A 58.370 1 ATOM 537 C CG . ASP 75 75 ? A 0.093 5.055 -11.130 1.000 1 A 58.370 1 ATOM 538 O OD1 . ASP 75 75 ? A -0.615 5.841 -11.799 1.000 1 A 58.370 1 ATOM 539 O OD2 . ASP 75 75 ? A 0.354 3.874 -11.448 1.000 1 A 58.370 1 ATOM 540 N N . LEU 76 76 ? A -1.171 5.064 -7.261 1.000 1 A 58.990 1 ATOM 541 C CA . LEU 76 76 ? A -2.221 4.414 -6.461 1.000 1 A 58.990 1 ATOM 542 C C . LEU 76 76 ? A -3.290 5.395 -5.948 1.000 1 A 58.990 1 ATOM 543 C CB . LEU 76 76 ? A -1.553 3.651 -5.299 1.000 1 A 58.990 1 ATOM 544 O O . LEU 76 76 ? A -4.478 5.068 -5.938 1.000 1 A 58.990 1 ATOM 545 C CG . LEU 76 76 ? A -1.382 2.152 -5.615 1.000 1 A 58.990 1 ATOM 546 C CD1 . LEU 76 76 ? A -0.059 1.602 -5.095 1.000 1 A 58.990 1 ATOM 547 C CD2 . LEU 76 76 ? A -2.509 1.347 -4.969 1.000 1 A 58.990 1 ATOM 548 N N . VAL 77 77 ? A -2.904 6.617 -5.576 1.000 1 A 54.000 1 ATOM 549 C CA . VAL 77 77 ? A -3.854 7.678 -5.197 1.000 1 A 54.000 1 ATOM 550 C C . VAL 77 77 ? A -4.700 8.166 -6.371 1.000 1 A 54.000 1 ATOM 551 C CB . VAL 77 77 ? A -3.095 8.830 -4.521 1.000 1 A 54.000 1 ATOM 552 O O . VAL 77 77 ? A -5.872 8.508 -6.182 1.000 1 A 54.000 1 ATOM 553 C CG1 . VAL 77 77 ? A -3.816 10.179 -4.499 1.000 1 A 54.000 1 ATOM 554 C CG2 . VAL 77 77 ? A -2.858 8.433 -3.070 1.000 1 A 54.000 1 ATOM 555 N N . SER 78 78 ? A -4.137 8.135 -7.578 1.000 1 A 57.790 1 ATOM 556 C CA . SER 78 78 ? A -4.837 8.477 -8.818 1.000 1 A 57.790 1 ATOM 557 C C . SER 78 78 ? A -5.833 7.381 -9.235 1.000 1 A 57.790 1 ATOM 558 C CB . SER 78 78 ? A -3.814 8.768 -9.924 1.000 1 A 57.790 1 ATOM 559 O O . SER 78 78 ? A -6.908 7.698 -9.744 1.000 1 A 57.790 1 ATOM 560 O OG . SER 78 78 ? A -2.944 9.810 -9.510 1.000 1 A 57.790 1 ATOM 561 N N . VAL 79 79 ? A -5.531 6.108 -8.942 1.000 1 A 56.340 1 ATOM 562 C CA . VAL 79 79 ? A -6.388 4.939 -9.229 1.000 1 A 56.340 1 ATOM 563 C C . VAL 79 79 ? A -7.524 4.759 -8.208 1.000 1 A 56.340 1 ATOM 564 C CB . VAL 79 79 ? A -5.512 3.669 -9.334 1.000 1 A 56.340 1 ATOM 565 O O . VAL 79 79 ? A -8.630 4.380 -8.586 1.000 1 A 56.340 1 ATOM 566 C CG1 . VAL 79 79 ? A -6.326 2.376 -9.489 1.000 1 A 56.340 1 ATOM 567 C CG2 . VAL 79 79 ? A -4.579 3.748 -10.551 1.000 1 A 56.340 1 ATOM 568 N N . ILE 80 80 ? A -7.300 5.060 -6.923 1.000 1 A 61.300 1 ATOM 569 C CA . ILE 80 80 ? A -8.274 4.814 -5.833 1.000 1 A 61.300 1 ATOM 570 C C . ILE 80 80 ? A -9.207 6.030 -5.594 1.000 1 A 61.300 1 ATOM 571 C CB . ILE 80 80 ? A -7.540 4.239 -4.582 1.000 1 A 61.300 1 ATOM 572 O O . ILE 80 80 ? A -10.009 6.050 -4.665 1.000 1 A 61.300 1 ATOM 573 C CG1 . ILE 80 80 ? A -6.813 2.919 -4.961 1.000 1 A 61.300 1 ATOM 574 C CG2 . ILE 80 80 ? A -8.483 3.921 -3.398 1.000 1 A 61.300 1 ATOM 575 C CD1 . ILE 80 80 ? A -5.835 2.388 -3.903 1.000 1 A 61.300 1 ATOM 576 N N . ASN 81 81 ? A -9.166 7.054 -6.459 1.000 1 A 58.820 1 ATOM 577 C CA . ASN 81 81 ? A -9.924 8.307 -6.300 1.000 1 A 58.820 1 ATOM 578 C C . ASN 81 81 ? A -9.696 8.963 -4.920 1.000 1 A 58.820 1 ATOM 579 C CB . ASN 81 81 ? A -11.408 8.084 -6.660 1.000 1 A 58.820 1 ATOM 580 O O . ASN 81 81 ? A -10.597 9.554 -4.326 1.000 1 A 58.820 1 ATOM 581 C CG . ASN 81 81 ? A -12.181 9.363 -6.956 1.000 1 A 58.820 1 ATOM 582 N ND2 . ASN 81 81 ? A -13.492 9.291 -6.902 1.000 1 A 58.820 1 ATOM 583 O OD1 . ASN 81 81 ? A -11.650 10.412 -7.305 1.000 1 A 58.820 1 ATOM 584 N N . LEU 82 82 ? A -8.458 8.898 -4.421 1.000 1 A 56.900 1 ATOM 585 C CA . LEU 82 82 ? A -8.021 9.528 -3.171 1.000 1 A 56.900 1 ATOM 586 C C . LEU 82 82 ? A -7.662 11.010 -3.382 1.000 1 A 56.900 1 ATOM 587 C CB . LEU 82 82 ? A -6.876 8.700 -2.552 1.000 1 A 56.900 1 ATOM 588 O O . LEU 82 82 ? A -6.841 11.562 -2.656 1.000 1 A 56.900 1 ATOM 589 C CG . LEU 82 82 ? A -7.295 7.329 -2.003 1.000 1 A 56.900 1 ATOM 590 C CD1 . LEU 82 82 ? A -6.052 6.494 -1.691 1.000 1 A 56.900 1 ATOM 591 C CD2 . LEU 82 82 ? A -8.118 7.443 -0.718 1.000 1 A 56.900 1 ATOM 592 N N . LYS 83 83 ? A -8.315 11.679 -4.347 1.000 1 A 60.780 1 ATOM 593 C CA . LYS 83 83 ? A -8.168 13.115 -4.648 1.000 1 A 60.780 1 ATOM 594 C C . LYS 83 83 ? A -8.125 14.019 -3.402 1.000 1 A 60.780 1 ATOM 595 C CB . LYS 83 83 ? A -9.290 13.582 -5.591 1.000 1 A 60.780 1 ATOM 596 O O . LYS 83 83 ? A -7.270 14.901 -3.380 1.000 1 A 60.780 1 ATOM 597 C CG . LYS 83 83 ? A -9.180 12.956 -6.986 1.000 1 A 60.780 1 ATOM 598 C CD . LYS 83 83 ? A -10.281 13.496 -7.906 1.000 1 A 60.780 1 ATOM 599 C CE . LYS 83 83 ? A -10.170 12.811 -9.269 1.000 1 A 60.780 1 ATOM 600 N NZ . LYS 83 83 ? A -11.245 13.252 -10.189 1.000 1 A 60.780 1 ATOM 601 N N . PRO 84 84 ? A -8.962 13.824 -2.356 1.000 1 A 60.900 1 ATOM 602 C CA . PRO 84 84 ? A -8.884 14.667 -1.159 1.000 1 A 60.900 1 ATOM 603 C C . PRO 84 84 ? A -7.620 14.442 -0.313 1.000 1 A 60.900 1 ATOM 604 C CB . PRO 84 84 ? A -10.161 14.375 -0.365 1.000 1 A 60.900 1 ATOM 605 O O . PRO 84 84 ? A -7.205 15.352 0.392 1.000 1 A 60.900 1 ATOM 606 C CG . PRO 84 84 ? A -10.559 12.972 -0.808 1.000 1 A 60.900 1 ATOM 607 C CD . PRO 84 84 ? A -10.122 12.937 -2.265 1.000 1 A 60.900 1 ATOM 608 N N . TYR 85 85 ? A -6.980 13.275 -0.407 1.000 1 A 60.970 1 ATOM 609 C CA . TYR 85 85 ? A -5.790 12.911 0.375 1.000 1 A 60.970 1 ATOM 610 C C . TYR 85 85 ? A -4.495 12.970 -0.441 1.000 1 A 60.970 1 ATOM 611 C CB . TYR 85 85 ? A -5.998 11.522 0.987 1.000 1 A 60.970 1 ATOM 612 O O . TYR 85 85 ? A -3.414 12.742 0.094 1.000 1 A 60.970 1 ATOM 613 C CG . TYR 85 85 ? A -7.253 11.426 1.830 1.000 1 A 60.970 1 ATOM 614 C CD1 . TYR 85 85 ? A -7.309 12.085 3.073 1.000 1 A 60.970 1 ATOM 615 C CD2 . TYR 85 85 ? A -8.372 10.716 1.355 1.000 1 A 60.970 1 ATOM 616 C CE1 . TYR 85 85 ? A -8.481 12.026 3.849 1.000 1 A 60.970 1 ATOM 617 C CE2 . TYR 85 85 ? A -9.548 10.659 2.127 1.000 1 A 60.970 1 ATOM 618 O OH . TYR 85 85 ? A -10.740 11.256 4.115 1.000 1 A 60.970 1 ATOM 619 C CZ . TYR 85 85 ? A -9.603 11.312 3.375 1.000 1 A 60.970 1 ATOM 620 N N . GLN 86 86 ? A -4.579 13.297 -1.734 1.000 1 A 61.680 1 ATOM 621 C CA . GLN 86 86 ? A -3.427 13.402 -2.626 1.000 1 A 61.680 1 ATOM 622 C C . GLN 86 86 ? A -2.446 14.481 -2.171 1.000 1 A 61.680 1 ATOM 623 C CB . GLN 86 86 ? A -3.946 13.679 -4.045 1.000 1 A 61.680 1 ATOM 624 O O . GLN 86 86 ? A -1.236 14.279 -2.230 1.000 1 A 61.680 1 ATOM 625 C CG . GLN 86 86 ? A -2.832 13.672 -5.104 1.000 1 A 61.680 1 ATOM 626 C CD . GLN 86 86 ? A -3.363 13.846 -6.525 1.000 1 A 61.680 1 ATOM 627 N NE2 . GLN 86 86 ? A -2.493 13.856 -7.510 1.000 1 A 61.680 1 ATOM 628 O OE1 . GLN 86 86 ? A -4.551 13.976 -6.782 1.000 1 A 61.680 1 ATOM 629 N N . LEU 87 87 ? A -2.962 15.609 -1.679 1.000 1 A 63.470 1 ATOM 630 C CA . LEU 87 87 ? A -2.141 16.707 -1.179 1.000 1 A 63.470 1 ATOM 631 C C . LEU 87 87 ? A -1.425 16.329 0.125 1.000 1 A 63.470 1 ATOM 632 C CB . LEU 87 87 ? A -3.044 17.933 -0.981 1.000 1 A 63.470 1 ATOM 633 O O . LEU 87 87 ? A -0.247 16.640 0.291 1.000 1 A 63.470 1 ATOM 634 C CG . LEU 87 87 ? A -2.228 19.237 -0.902 1.000 1 A 63.470 1 ATOM 635 C CD1 . LEU 87 87 ? A -2.354 20.030 -2.205 1.000 1 A 63.470 1 ATOM 636 C CD2 . LEU 87 87 ? A -2.711 20.113 0.249 1.000 1 A 63.470 1 ATOM 637 N N . ASP 88 88 ? A -2.116 15.626 1.022 1.000 1 A 62.610 1 ATOM 638 C CA . ASP 88 88 ? A -1.553 15.171 2.294 1.000 1 A 62.610 1 ATOM 639 C C . ASP 88 88 ? A -0.543 14.046 2.085 1.000 1 A 62.610 1 ATOM 640 C CB . ASP 88 88 ? A -2.675 14.738 3.244 1.000 1 A 62.610 1 ATOM 641 O O . ASP 88 88 ? A 0.534 14.076 2.675 1.000 1 A 62.610 1 ATOM 642 C CG . ASP 88 88 ? A -3.503 15.922 3.754 1.000 1 A 62.610 1 ATOM 643 O OD1 . ASP 88 88 ? A -2.963 17.058 3.787 1.000 1 A 62.610 1 ATOM 644 O OD2 . ASP 88 88 ? A -4.674 15.670 4.106 1.000 1 A 62.610 1 ATOM 645 N N . LEU 89 89 ? A -0.815 13.113 1.170 1.000 1 A 62.920 1 ATOM 646 C CA . LEU 89 89 ? A 0.152 12.092 0.790 1.000 1 A 62.920 1 ATOM 647 C C . LEU 89 89 ? A 1.391 12.721 0.140 1.000 1 A 62.920 1 ATOM 648 C CB . LEU 89 89 ? A -0.519 11.054 -0.124 1.000 1 A 62.920 1 ATOM 649 O O . LEU 89 89 ? A 2.509 12.362 0.488 1.000 1 A 62.920 1 ATOM 650 C CG . LEU 89 89 ? A 0.427 9.881 -0.430 1.000 1 A 62.920 1 ATOM 651 C CD1 . LEU 89 89 ? A 0.742 9.033 0.804 1.000 1 A 62.920 1 ATOM 652 C CD2 . LEU 89 89 ? A -0.184 8.954 -1.460 1.000 1 A 62.920 1 ATOM 653 N N . HIS 90 90 ? A 1.216 13.705 -0.743 1.000 1 A 63.190 1 ATOM 654 C CA . HIS 90 90 ? A 2.328 14.436 -1.351 1.000 1 A 63.190 1 ATOM 655 C C . HIS 90 90 ? A 3.148 15.210 -0.305 1.000 1 A 63.190 1 ATOM 656 C CB . HIS 90 90 ? A 1.759 15.354 -2.439 1.000 1 A 63.190 1 ATOM 657 O O . HIS 90 90 ? A 4.373 15.237 -0.381 1.000 1 A 63.190 1 ATOM 658 C CG . HIS 90 90 ? A 2.793 15.955 -3.350 1.000 1 A 63.190 1 ATOM 659 C CD2 . HIS 90 90 ? A 3.316 15.374 -4.473 1.000 1 A 63.190 1 ATOM 660 N ND1 . HIS 90 90 ? A 3.303 17.229 -3.277 1.000 1 A 63.190 1 ATOM 661 C CE1 . HIS 90 90 ? A 4.101 17.416 -4.341 1.000 1 A 63.190 1 ATOM 662 N NE2 . HIS 90 90 ? A 4.148 16.310 -5.092 1.000 1 A 63.190 1 ATOM 663 N N . ARG 91 91 ? A 2.506 15.788 0.720 1.000 1 A 63.560 1 ATOM 664 C CA . ARG 91 91 ? A 3.198 16.430 1.852 1.000 1 A 63.560 1 ATOM 665 C C . ARG 91 91 ? A 3.959 15.433 2.714 1.000 1 A 63.560 1 ATOM 666 C CB . ARG 91 91 ? A 2.200 17.190 2.731 1.000 1 A 63.560 1 ATOM 667 O O . ARG 91 91 ? A 5.094 15.714 3.069 1.000 1 A 63.560 1 ATOM 668 C CG . ARG 91 91 ? A 1.787 18.531 2.121 1.000 1 A 63.560 1 ATOM 669 C CD . ARG 91 91 ? A 0.697 19.135 3.005 1.000 1 A 63.560 1 ATOM 670 N NE . ARG 91 91 ? A 0.214 20.421 2.479 1.000 1 A 63.560 1 ATOM 671 N NH1 . ARG 91 91 ? A -1.342 20.777 4.126 1.000 1 A 63.560 1 ATOM 672 N NH2 . ARG 91 91 ? A -1.078 22.297 2.515 1.000 1 A 63.560 1 ATOM 673 C CZ . ARG 91 91 ? A -0.728 21.157 3.041 1.000 1 A 63.560 1 ATOM 674 N N . VAL 92 92 ? A 3.367 14.286 3.038 1.000 1 A 65.620 1 ATOM 675 C CA . VAL 92 92 ? A 4.027 13.236 3.829 1.000 1 A 65.620 1 ATOM 676 C C . VAL 92 92 ? A 5.222 12.674 3.072 1.000 1 A 65.620 1 ATOM 677 C CB . VAL 92 92 ? A 3.025 12.128 4.203 1.000 1 A 65.620 1 ATOM 678 O O . VAL 92 92 ? A 6.290 12.511 3.655 1.000 1 A 65.620 1 ATOM 679 C CG1 . VAL 92 92 ? A 3.700 10.899 4.831 1.000 1 A 65.620 1 ATOM 680 C CG2 . VAL 92 92 ? A 2.012 12.653 5.230 1.000 1 A 65.620 1 ATOM 681 N N . ILE 93 93 ? A 5.078 12.445 1.765 1.000 1 A 65.380 1 ATOM 682 C CA . ILE 93 93 ? A 6.180 11.945 0.952 1.000 1 A 65.380 1 ATOM 683 C C . ILE 93 93 ? A 7.280 13.002 0.801 1.000 1 A 65.380 1 ATOM 684 C CB . ILE 93 93 ? A 5.692 11.404 -0.402 1.000 1 A 65.380 1 ATOM 685 O O . ILE 93 93 ? A 8.443 12.663 0.968 1.000 1 A 65.380 1 ATOM 686 C CG1 . ILE 93 93 ? A 4.718 10.210 -0.260 1.000 1 A 65.380 1 ATOM 687 C CG2 . ILE 93 93 ? A 6.945 10.925 -1.142 1.000 1 A 65.380 1 ATOM 688 C CD1 . ILE 93 93 ? A 3.948 9.907 -1.554 1.000 1 A 65.380 1 ATOM 689 N N . ASN 94 94 ? A 6.946 14.277 0.594 1.000 1 A 62.220 1 ATOM 690 C CA . ASN 94 94 ? A 7.943 15.354 0.510 1.000 1 A 62.220 1 ATOM 691 C C . ASN 94 94 ? A 8.544 15.759 1.864 1.000 1 A 62.220 1 ATOM 692 C CB . ASN 94 94 ? A 7.304 16.580 -0.153 1.000 1 A 62.220 1 ATOM 693 O O . ASN 94 94 ? A 9.561 16.436 1.899 1.000 1 A 62.220 1 ATOM 694 C CG . ASN 94 94 ? A 6.973 16.375 -1.615 1.000 1 A 62.220 1 ATOM 695 N ND2 . ASN 94 94 ? A 6.288 17.319 -2.208 1.000 1 A 62.220 1 ATOM 696 O OD1 . ASN 94 94 ? A 7.322 15.405 -2.262 1.000 1 A 62.220 1 ATOM 697 N N . ALA 95 95 ? A 7.910 15.410 2.984 1.000 1 A 61.030 1 ATOM 698 C CA . ALA 95 95 ? A 8.484 15.597 4.315 1.000 1 A 61.030 1 ATOM 699 C C . ALA 95 95 ? A 9.438 14.453 4.682 1.000 1 A 61.030 1 ATOM 700 C CB . ALA 95 95 ? A 7.340 15.714 5.327 1.000 1 A 61.030 1 ATOM 701 O O . ALA 95 95 ? A 10.350 14.636 5.486 1.000 1 A 61.030 1 ATOM 702 N N . ALA 96 96 ? A 9.209 13.270 4.114 1.000 1 A 59.550 1 ATOM 703 C CA . ALA 96 96 ? A 9.973 12.070 4.405 1.000 1 A 59.550 1 ATOM 704 C C . ALA 96 96 ? A 11.074 11.799 3.352 1.000 1 A 59.550 1 ATOM 705 C CB . ALA 96 96 ? A 8.937 10.964 4.611 1.000 1 A 59.550 1 ATOM 706 O O . ALA 96 96 ? A 12.104 11.212 3.674 1.000 1 A 59.550 1 ATOM 707 N N . ALA 97 97 ? A 10.914 12.290 2.123 1.000 1 A 59.910 1 ATOM 708 C CA . ALA 97 97 ? A 12.001 12.560 1.194 1.000 1 A 59.910 1 ATOM 709 C C . ALA 97 97 ? A 12.548 13.952 1.536 1.000 1 A 59.910 1 ATOM 710 C CB . ALA 97 97 ? A 11.468 12.465 -0.244 1.000 1 A 59.910 1 ATOM 711 O O . ALA 97 97 ? A 11.898 14.953 1.259 1.000 1 A 59.910 1 ATOM 712 N N . GLY 98 98 ? A 13.696 14.026 2.210 1.000 1 A 58.070 1 ATOM 713 C CA . GLY 98 98 ? A 14.381 15.298 2.473 1.000 1 A 58.070 1 ATOM 714 C C . GLY 98 98 ? A 14.699 16.087 1.185 1.000 1 A 58.070 1 ATOM 715 O O . GLY 98 98 ? A 14.331 15.663 0.089 1.000 1 A 58.070 1 ATOM 716 N N . PRO 99 99 ? A 15.373 17.252 1.279 1.000 1 A 54.520 1 ATOM 717 C CA . PRO 99 99 ? A 15.686 18.069 0.103 1.000 1 A 54.520 1 ATOM 718 C C . PRO 99 99 ? A 16.386 17.233 -0.982 1.000 1 A 54.520 1 ATOM 719 C CB . PRO 99 99 ? A 16.567 19.215 0.610 1.000 1 A 54.520 1 ATOM 720 O O . PRO 99 99 ? A 17.182 16.360 -0.633 1.000 1 A 54.520 1 ATOM 721 C CG . PRO 99 99 ? A 17.165 18.663 1.904 1.000 1 A 54.520 1 ATOM 722 C CD . PRO 99 99 ? A 16.064 17.757 2.450 1.000 1 A 54.520 1 ATOM 723 N N . PRO 100 100 ? A 16.092 17.473 -2.275 1.000 1 A 50.300 1 ATOM 724 C CA . PRO 100 100 ? A 16.522 16.594 -3.352 1.000 1 A 50.300 1 ATOM 725 C C . PRO 100 100 ? A 18.047 16.596 -3.413 1.000 1 A 50.300 1 ATOM 726 C CB . PRO 100 100 ? A 15.866 17.143 -4.626 1.000 1 A 50.300 1 ATOM 727 O O . PRO 100 100 ? A 18.664 17.611 -3.737 1.000 1 A 50.300 1 ATOM 728 C CG . PRO 100 100 ? A 15.681 18.629 -4.320 1.000 1 A 50.300 1 ATOM 729 C CD . PRO 100 100 ? A 15.422 18.646 -2.813 1.000 1 A 50.300 1 ATOM 730 N N . ILE 101 101 ? A 18.659 15.470 -3.057 1.000 1 A 49.370 1 ATOM 731 C CA . ILE 101 101 ? A 20.088 15.273 -3.242 1.000 1 A 49.370 1 ATOM 732 C C . ILE 101 101 ? A 20.270 14.954 -4.727 1.000 1 A 49.370 1 ATOM 733 C CB . ILE 101 101 ? A 20.648 14.204 -2.272 1.000 1 A 49.370 1 ATOM 734 O O . ILE 101 101 ? A 19.893 13.880 -5.194 1.000 1 A 49.370 1 ATOM 735 C CG1 . ILE 101 101 ? A 20.220 14.510 -0.813 1.000 1 A 49.370 1 ATOM 736 C CG2 . ILE 101 101 ? A 22.182 14.165 -2.406 1.000 1 A 49.370 1 ATOM 737 C CD1 . ILE 101 101 ? A 20.836 13.600 0.259 1.000 1 A 49.370 1 ATOM 738 N N . ASP 102 102 ? A 20.782 15.931 -5.475 1.000 1 A 43.740 1 ATOM 739 C CA . ASP 102 102 ? A 21.263 15.809 -6.856 1.000 1 A 43.740 1 ATOM 740 C C . ASP 102 102 ? A 22.409 14.779 -6.934 1.000 1 A 43.740 1 ATOM 741 C CB . ASP 102 102 ? A 21.737 17.194 -7.363 1.000 1 A 43.740 1 ATOM 742 O O . ASP 102 102 ? A 23.578 15.138 -7.087 1.000 1 A 43.740 1 ATOM 743 C CG . ASP 102 102 ? A 20.666 18.004 -8.088 1.000 1 A 43.740 1 ATOM 744 O OD1 . ASP 102 102 ? A 20.115 17.469 -9.077 1.000 1 A 43.740 1 ATOM 745 O OD2 . ASP 102 102 ? A 20.465 19.179 -7.704 1.000 1 A 43.740 1 ATOM 746 N N . ASP 103 103 ? A 22.105 13.486 -6.800 1.000 1 A 47.830 1 ATOM 747 C CA . ASP 103 103 ? A 23.084 12.423 -7.007 1.000 1 A 47.830 1 ATOM 748 C C . ASP 103 103 ? A 22.731 11.591 -8.256 1.000 1 A 47.830 1 ATOM 749 C CB . ASP 103 103 ? A 23.328 11.587 -5.741 1.000 1 A 47.830 1 ATOM 750 O O . ASP 103 103 ? A 21.797 10.780 -8.238 1.000 1 A 47.830 1 ATOM 751 C CG . ASP 103 103 ? A 24.717 10.925 -5.767 1.000 1 A 47.830 1 ATOM 752 O OD1 . ASP 103 103 ? A 25.328 10.859 -6.864 1.000 1 A 47.830 1 ATOM 753 O OD2 . ASP 103 103 ? A 25.166 10.452 -4.700 1.000 1 A 47.830 1 ATOM 754 N N . PRO 104 104 ? A 23.471 11.749 -9.372 1.000 1 A 48.740 1 ATOM 755 C CA . PRO 104 104 ? A 23.276 10.965 -10.590 1.000 1 A 48.740 1 ATOM 756 C C . PRO 104 104 ? A 23.702 9.489 -10.443 1.000 1 A 48.740 1 ATOM 757 C CB . PRO 104 104 ? A 24.036 11.729 -11.681 1.000 1 A 48.740 1 ATOM 758 O O . PRO 104 104 ? A 23.716 8.751 -11.428 1.000 1 A 48.740 1 ATOM 759 C CG . PRO 104 104 ? A 25.159 12.424 -10.916 1.000 1 A 48.740 1 ATOM 760 C CD . PRO 104 104 ? A 24.535 12.725 -9.559 1.000 1 A 48.740 1 ATOM 761 N N . GLN 105 105 ? A 24.016 9.012 -9.234 1.000 1 A 44.380 1 ATOM 762 C CA . GLN 105 105 ? A 24.293 7.606 -8.937 1.000 1 A 44.380 1 ATOM 763 C C . GLN 105 105 ? A 23.084 6.880 -8.329 1.000 1 A 44.380 1 ATOM 764 C CB . GLN 105 105 ? A 25.556 7.478 -8.075 1.000 1 A 44.380 1 ATOM 765 O O . GLN 105 105 ? A 23.193 6.233 -7.284 1.000 1 A 44.380 1 ATOM 766 C CG . GLN 105 105 ? A 26.797 8.039 -8.776 1.000 1 A 44.380 1 ATOM 767 C CD . GLN 105 105 ? A 28.085 7.500 -8.162 1.000 1 A 44.380 1 ATOM 768 N NE2 . GLN 105 105 ? A 29.044 7.106 -8.971 1.000 1 A 44.380 1 ATOM 769 O OE1 . GLN 105 105 ? A 28.265 7.341 -6.968 1.000 1 A 44.380 1 ATOM 770 N N . SER 106 106 ? A 21.933 6.902 -9.010 1.000 1 A 48.910 1 ATOM 771 C CA . SER 106 106 ? A 20.838 5.969 -8.708 1.000 1 A 48.910 1 ATOM 772 C C . SER 106 106 ? A 21.277 4.541 -9.055 1.000 1 A 48.910 1 ATOM 773 C CB . SER 106 106 ? A 19.509 6.376 -9.363 1.000 1 A 48.910 1 ATOM 774 O O . SER 106 106 ? A 21.044 4.004 -10.137 1.000 1 A 48.910 1 ATOM 775 O OG . SER 106 106 ? A 19.613 6.535 -10.763 1.000 1 A 48.910 1 ATOM 776 N N . ARG 107 107 ? A 21.997 3.908 -8.121 1.000 1 A 48.250 1 ATOM 777 C CA . ARG 107 107 ? A 22.290 2.476 -8.187 1.000 1 A 48.250 1 ATOM 778 C C . ARG 107 107 ? A 20.949 1.758 -8.338 1.000 1 A 48.250 1 ATOM 779 C CB . ARG 107 107 ? A 23.014 1.994 -6.924 1.000 1 A 48.250 1 ATOM 780 O O . ARG 107 107 ? A 20.038 2.067 -7.568 1.000 1 A 48.250 1 ATOM 781 C CG . ARG 107 107 ? A 24.433 2.562 -6.821 1.000 1 A 48.250 1 ATOM 782 C CD . ARG 107 107 ? A 25.125 2.018 -5.569 1.000 1 A 48.250 1 ATOM 783 N NE . ARG 107 107 ? A 26.472 2.592 -5.420 1.000 1 A 48.250 1 ATOM 784 N NH1 . ARG 107 107 ? A 27.146 1.342 -3.617 1.000 1 A 48.250 1 ATOM 785 N NH2 . ARG 107 107 ? A 28.513 2.892 -4.471 1.000 1 A 48.250 1 ATOM 786 C CZ . ARG 107 107 ? A 27.370 2.270 -4.508 1.000 1 A 48.250 1 ATOM 787 N N . PRO 108 108 ? A 20.803 0.815 -9.285 1.000 1 A 52.550 1 ATOM 788 C CA . PRO 108 108 ? A 19.556 0.089 -9.436 1.000 1 A 52.550 1 ATOM 789 C C . PRO 108 108 ? A 19.214 -0.549 -8.091 1.000 1 A 52.550 1 ATOM 790 C CB . PRO 108 108 ? A 19.782 -0.921 -10.568 1.000 1 A 52.550 1 ATOM 791 O O . PRO 108 108 ? A 19.992 -1.348 -7.558 1.000 1 A 52.550 1 ATOM 792 C CG . PRO 108 108 ? A 21.303 -1.036 -10.677 1.000 1 A 52.550 1 ATOM 793 C CD . PRO 108 108 ? A 21.811 0.323 -10.206 1.000 1 A 52.550 1 ATOM 794 N N . LEU 109 109 ? A 18.078 -0.136 -7.518 1.000 1 A 57.230 1 ATOM 795 C CA . LEU 109 109 ? A 17.501 -0.780 -6.347 1.000 1 A 57.230 1 ATOM 796 C C . LEU 109 109 ? A 17.509 -2.278 -6.617 1.000 1 A 57.230 1 ATOM 797 C CB . LEU 109 109 ? A 16.061 -0.280 -6.135 1.000 1 A 57.230 1 ATOM 798 O O . LEU 109 109 ? A 17.050 -2.706 -7.678 1.000 1 A 57.230 1 ATOM 799 C CG . LEU 109 109 ? A 15.956 1.092 -5.452 1.000 1 A 57.230 1 ATOM 800 C CD1 . LEU 109 109 ? A 14.498 1.549 -5.532 1.000 1 A 57.230 1 ATOM 801 C CD2 . LEU 109 109 ? A 16.393 0.962 -3.988 1.000 1 A 57.230 1 ATOM 802 N N . LYS 110 110 ? A 18.082 -3.062 -5.692 1.000 1 A 59.700 1 ATOM 803 C CA . LYS 110 110 ? A 18.060 -4.525 -5.786 1.000 1 A 59.700 1 ATOM 804 C C . LYS 110 110 ? A 16.618 -4.910 -6.078 1.000 1 A 59.700 1 ATOM 805 C CB . LYS 110 110 ? A 18.525 -5.177 -4.477 1.000 1 A 59.700 1 ATOM 806 O O . LYS 110 110 ? A 15.750 -4.626 -5.257 1.000 1 A 59.700 1 ATOM 807 C CG . LYS 110 110 ? A 20.044 -5.100 -4.284 1.000 1 A 59.700 1 ATOM 808 C CD . LYS 110 110 ? A 20.433 -5.815 -2.984 1.000 1 A 59.700 1 ATOM 809 C CE . LYS 110 110 ? A 21.951 -5.785 -2.783 1.000 1 A 59.700 1 ATOM 810 N NZ . LYS 110 110 ? A 22.330 -6.431 -1.502 1.000 1 A 59.700 1 ATOM 811 N N . ALA 111 111 ? A 16.375 -5.446 -7.274 1.000 1 A 57.490 1 ATOM 812 C CA . ALA 111 111 ? A 15.033 -5.765 -7.721 1.000 1 A 57.490 1 ATOM 813 C C . ALA 111 111 ? A 14.392 -6.632 -6.637 1.000 1 A 57.490 1 ATOM 814 C CB . ALA 111 111 ? A 15.112 -6.469 -9.082 1.000 1 A 57.490 1 ATOM 815 O O . ALA 111 111 ? A 14.897 -7.721 -6.355 1.000 1 A 57.490 1 ATOM 816 N N . CYS 112 112 ? A 13.350 -6.104 -5.988 1.000 1 A 65.800 1 ATOM 817 C CA . CYS 112 112 ? A 12.548 -6.849 -5.031 1.000 1 A 65.800 1 ATOM 818 C C . CYS 112 112 ? A 12.079 -8.099 -5.771 1.000 1 A 65.800 1 ATOM 819 C CB . CYS 112 112 ? A 11.394 -5.961 -4.549 1.000 1 A 65.800 1 ATOM 820 O O . CYS 112 112 ? A 11.300 -8.020 -6.726 1.000 1 A 65.800 1 ATOM 821 S SG . CYS 112 112 ? A 10.312 -6.885 -3.421 1.000 1 A 65.800 1 ATOM 822 N N . GLY 113 113 ? A 12.678 -9.237 -5.428 1.000 1 A 76.700 1 ATOM 823 C CA . GLY 113 113 ? A 12.446 -10.470 -6.157 1.000 1 A 76.700 1 ATOM 824 C C . GLY 113 113 ? A 10.980 -10.861 -6.029 1.000 1 A 76.700 1 ATOM 825 O O . GLY 113 113 ? A 10.342 -10.577 -5.017 1.000 1 A 76.700 1 ATOM 826 N N . VAL 114 114 ? A 10.445 -11.575 -7.019 1.000 1 A 78.530 1 ATOM 827 C CA . VAL 114 114 ? A 9.063 -12.090 -6.978 1.000 1 A 78.530 1 ATOM 828 C C . VAL 114 114 ? A 8.779 -12.844 -5.667 1.000 1 A 78.530 1 ATOM 829 C CB . VAL 114 114 ? A 8.812 -12.988 -8.206 1.000 1 A 78.530 1 ATOM 830 O O . VAL 114 114 ? A 7.682 -12.759 -5.124 1.000 1 A 78.530 1 ATOM 831 C CG1 . VAL 114 114 ? A 7.419 -13.628 -8.189 1.000 1 A 78.530 1 ATOM 832 C CG2 . VAL 114 114 ? A 8.946 -12.184 -9.508 1.000 1 A 78.530 1 ATOM 833 N N . GLU 115 115 ? A 9.786 -13.516 -5.105 1.000 1 A 80.650 1 ATOM 834 C CA . GLU 115 115 ? A 9.696 -14.210 -3.816 1.000 1 A 80.650 1 ATOM 835 C C . GLU 115 115 ? A 9.613 -13.270 -2.608 1.000 1 A 80.650 1 ATOM 836 C CB . GLU 115 115 ? A 10.902 -15.152 -3.674 1.000 1 A 80.650 1 ATOM 837 O O . GLU 115 115 ? A 8.925 -13.570 -1.636 1.000 1 A 80.650 1 ATOM 838 C CG . GLU 115 115 ? A 10.933 -16.239 -4.764 1.000 1 A 80.650 1 ATOM 839 C CD . GLU 115 115 ? A 9.590 -16.984 -4.857 1.000 1 A 80.650 1 ATOM 840 O OE1 . GLU 115 115 ? A 8.993 -17.049 -5.961 1.000 1 A 80.650 1 ATOM 841 O OE2 . GLU 115 115 ? A 9.068 -17.385 -3.798 1.000 1 A 80.650 1 ATOM 842 N N . GLU 116 116 ? A 10.275 -12.116 -2.652 1.000 1 A 77.310 1 ATOM 843 C CA . GLU 116 116 ? A 10.156 -11.098 -1.609 1.000 1 A 77.310 1 ATOM 844 C C . GLU 116 116 ? A 8.786 -10.422 -1.657 1.000 1 A 77.310 1 ATOM 845 C CB . GLU 116 116 ? A 11.317 -10.114 -1.753 1.000 1 A 77.310 1 ATOM 846 O O . GLU 116 116 ? A 8.123 -10.313 -0.626 1.000 1 A 77.310 1 ATOM 847 C CG . GLU 116 116 ? A 11.384 -9.119 -0.590 1.000 1 A 77.310 1 ATOM 848 C CD . GLU 116 116 ? A 12.729 -8.381 -0.560 1.000 1 A 77.310 1 ATOM 849 O OE1 . GLU 116 116 ? A 13.127 -8.003 0.562 1.000 1 A 77.310 1 ATOM 850 O OE2 . GLU 116 116 ? A 13.396 -8.312 -1.619 1.000 1 A 77.310 1 ATOM 851 N N . LEU 117 117 ? A 8.292 -10.111 -2.858 1.000 1 A 81.730 1 ATOM 852 C CA . LEU 117 117 ? A 6.936 -9.603 -3.051 1.000 1 A 81.730 1 ATOM 853 C C . LEU 117 117 ? A 5.870 -10.606 -2.572 1.000 1 A 81.730 1 ATOM 854 C CB . LEU 117 117 ? A 6.765 -9.233 -4.532 1.000 1 A 81.730 1 ATOM 855 O O . LEU 117 117 ? A 4.902 -10.210 -1.923 1.000 1 A 81.730 1 ATOM 856 C CG . LEU 117 117 ? A 5.398 -8.610 -4.867 1.000 1 A 81.730 1 ATOM 857 C CD1 . LEU 117 117 ? A 5.141 -7.314 -4.098 1.000 1 A 81.730 1 ATOM 858 C CD2 . LEU 117 117 ? A 5.333 -8.310 -6.364 1.000 1 A 81.730 1 ATOM 859 N N . LYS 118 118 ? A 6.053 -11.910 -2.829 1.000 1 A 85.050 1 ATOM 860 C CA . LYS 118 118 ? A 5.178 -12.968 -2.291 1.000 1 A 85.050 1 ATOM 861 C C . LYS 118 118 ? A 5.198 -13.009 -0.761 1.000 1 A 85.050 1 ATOM 862 C CB . LYS 118 118 ? A 5.580 -14.340 -2.843 1.000 1 A 85.050 1 ATOM 863 O O . LYS 118 118 ? A 4.126 -13.098 -0.167 1.000 1 A 85.050 1 ATOM 864 C CG . LYS 118 118 ? A 5.101 -14.603 -4.279 1.000 1 A 85.050 1 ATOM 865 C CD . LYS 118 118 ? A 5.735 -15.921 -4.737 1.000 1 A 85.050 1 ATOM 866 C CE . LYS 118 118 ? A 5.446 -16.281 -6.192 1.000 1 A 85.050 1 ATOM 867 N NZ . LYS 118 118 ? A 6.331 -17.404 -6.588 1.000 1 A 85.050 1 ATOM 868 N N . ARG 119 119 ? A 6.372 -12.899 -0.123 1.000 1 A 83.750 1 ATOM 869 C CA . ARG 119 119 ? A 6.489 -12.856 1.348 1.000 1 A 83.750 1 ATOM 870 C C . ARG 119 119 ? A 5.781 -11.642 1.942 1.000 1 A 83.750 1 ATOM 871 C CB . ARG 119 119 ? A 7.960 -12.859 1.790 1.000 1 A 83.750 1 ATOM 872 O O . ARG 119 119 ? A 5.026 -11.791 2.899 1.000 1 A 83.750 1 ATOM 873 C CG . ARG 119 119 ? A 8.628 -14.233 1.643 1.000 1 A 83.750 1 ATOM 874 C CD . ARG 119 119 ? A 10.017 -14.261 2.298 1.000 1 A 83.750 1 ATOM 875 N NE . ARG 119 119 ? A 10.945 -13.238 1.766 1.000 1 A 83.750 1 ATOM 876 N NH1 . ARG 119 119 ? A 11.763 -14.419 -0.026 1.000 1 A 83.750 1 ATOM 877 N NH2 . ARG 119 119 ? A 12.603 -12.402 0.451 1.000 1 A 83.750 1 ATOM 878 C CZ . ARG 119 119 ? A 11.765 -13.361 0.737 1.000 1 A 83.750 1 ATOM 879 N N . VAL 120 120 ? A 5.978 -10.459 1.357 1.000 1 A 83.030 1 ATOM 880 C CA . VAL 120 120 ? A 5.300 -9.228 1.797 1.000 1 A 83.030 1 ATOM 881 C C . VAL 120 120 ? A 3.787 -9.371 1.640 1.000 1 A 83.030 1 ATOM 882 C CB . VAL 120 120 ? A 5.830 -7.998 1.035 1.000 1 A 83.030 1 ATOM 883 O O . VAL 120 120 ? A 3.046 -9.100 2.582 1.000 1 A 83.030 1 ATOM 884 C CG1 . VAL 120 120 ? A 5.037 -6.728 1.369 1.000 1 A 83.030 1 ATOM 885 C CG2 . VAL 120 120 ? A 7.296 -7.727 1.399 1.000 1 A 83.030 1 ATOM 886 N N . ARG 121 121 ? A 3.318 -9.881 0.493 1.000 1 A 87.940 1 ATOM 887 C CA . ARG 121 121 ? A 1.890 -10.132 0.258 1.000 1 A 87.940 1 ATOM 888 C C . ARG 121 121 ? A 1.305 -11.116 1.271 1.000 1 A 87.940 1 ATOM 889 C CB . ARG 121 121 ? A 1.688 -10.617 -1.184 1.000 1 A 87.940 1 ATOM 890 O O . ARG 121 121 ? A 0.220 -10.870 1.782 1.000 1 A 87.940 1 ATOM 891 C CG . ARG 121 121 ? A 0.198 -10.775 -1.516 1.000 1 A 87.940 1 ATOM 892 C CD . ARG 121 121 ? A 0.014 -11.248 -2.959 1.000 1 A 87.940 1 ATOM 893 N NE . ARG 121 121 ? A -1.416 -11.374 -3.287 1.000 1 A 87.940 1 ATOM 894 N NH1 . ARG 121 121 ? A -1.175 -12.374 -5.339 1.000 1 A 87.940 1 ATOM 895 N NH2 . ARG 121 121 ? A -3.219 -11.918 -4.564 1.000 1 A 87.940 1 ATOM 896 C CZ . ARG 121 121 ? A -1.928 -11.888 -4.390 1.000 1 A 87.940 1 ATOM 897 N N . GLN 122 122 ? A 2.006 -12.209 1.565 1.000 1 A 87.730 1 ATOM 898 C CA . GLN 122 122 ? A 1.563 -13.193 2.551 1.000 1 A 87.730 1 ATOM 899 C C . GLN 122 122 ? A 1.462 -12.576 3.951 1.000 1 A 87.730 1 ATOM 900 C CB . GLN 122 122 ? A 2.514 -14.397 2.518 1.000 1 A 87.730 1 ATOM 901 O O . GLN 122 122 ? A 0.452 -12.764 4.618 1.000 1 A 87.730 1 ATOM 902 C CG . GLN 122 122 ? A 2.034 -15.532 3.435 1.000 1 A 87.730 1 ATOM 903 C CD . GLN 122 122 ? A 2.897 -16.784 3.324 1.000 1 A 87.730 1 ATOM 904 N NE2 . GLN 122 122 ? A 2.444 -17.894 3.862 1.000 1 A 87.730 1 ATOM 905 O OE1 . GLN 122 122 ? A 3.978 -16.799 2.756 1.000 1 A 87.730 1 ATOM 906 N N . CYS 123 123 ? A 2.456 -11.784 4.361 1.000 1 A 86.630 1 ATOM 907 C CA . CYS 123 123 ? A 2.444 -11.072 5.639 1.000 1 A 86.630 1 ATOM 908 C C . CYS 123 123 ? A 1.245 -10.114 5.755 1.000 1 A 86.630 1 ATOM 909 C CB . CYS 123 123 ? A 3.785 -10.337 5.769 1.000 1 A 86.630 1 ATOM 910 O O . CYS 123 123 ? A 0.559 -10.106 6.772 1.000 1 A 86.630 1 ATOM 911 S SG . CYS 123 123 ? A 3.924 -9.555 7.400 1.000 1 A 86.630 1 ATOM 912 N N . LEU 124 124 ? A 0.938 -9.357 4.695 1.000 1 A 89.610 1 ATOM 913 C CA . LEU 124 124 ? A -0.214 -8.449 4.681 1.000 1 A 89.610 1 ATOM 914 C C . LEU 124 124 ? A -1.552 -9.191 4.797 1.000 1 A 89.610 1 ATOM 915 C CB . LEU 124 124 ? A -0.182 -7.582 3.411 1.000 1 A 89.610 1 ATOM 916 O O . LEU 124 124 ? A -2.412 -8.758 5.555 1.000 1 A 89.610 1 ATOM 917 C CG . LEU 124 124 ? A 0.943 -6.532 3.379 1.000 1 A 89.610 1 ATOM 918 C CD1 . LEU 124 124 ? A 0.945 -5.842 2.014 1.000 1 A 89.610 1 ATOM 919 C CD2 . LEU 124 124 ? A 0.778 -5.463 4.461 1.000 1 A 89.610 1 ATOM 920 N N . VAL 125 125 ? A -1.713 -10.317 4.093 1.000 1 A 88.830 1 ATOM 921 C CA . VAL 125 125 ? A -2.934 -11.141 4.168 1.000 1 A 88.830 1 ATOM 922 C C . VAL 125 125 ? A -3.114 -11.749 5.561 1.000 1 A 88.830 1 ATOM 923 C CB . VAL 125 125 ? A -2.918 -12.237 3.083 1.000 1 A 88.830 1 ATOM 924 O O . VAL 125 125 ? A -4.232 -11.780 6.068 1.000 1 A 88.830 1 ATOM 925 C CG1 . VAL 125 125 ? A -4.042 -13.272 3.249 1.000 1 A 88.830 1 ATOM 926 C CG2 . VAL 125 125 ? A -3.076 -11.622 1.684 1.000 1 A 88.830 1 ATOM 927 N N . GLU 126 126 ? A -2.041 -12.225 6.196 1.000 1 A 87.010 1 ATOM 928 C CA . GLU 126 126 ? A -2.118 -12.768 7.559 1.000 1 A 87.010 1 ATOM 929 C C . GLU 126 126 ? A -2.394 -11.670 8.598 1.000 1 A 87.010 1 ATOM 930 C CB . GLU 126 126 ? A -0.846 -13.568 7.887 1.000 1 A 87.010 1 ATOM 931 O O . GLU 126 126 ? A -3.248 -11.855 9.462 1.000 1 A 87.010 1 ATOM 932 C CG . GLU 126 126 ? A -0.710 -14.870 7.069 1.000 1 A 87.010 1 ATOM 933 C CD . GLU 126 126 ? A -1.911 -15.821 7.224 1.000 1 A 87.010 1 ATOM 934 O OE1 . GLU 126 126 ? A -2.469 -16.280 6.190 1.000 1 A 87.010 1 ATOM 935 O OE2 . GLU 126 126 ? A -2.330 -16.081 8.367 1.000 1 A 87.010 1 ATOM 936 N N . ASN 127 127 ? A -1.778 -10.491 8.465 1.000 1 A 80.180 1 ATOM 937 C CA . ASN 127 127 ? A -2.071 -9.347 9.333 1.000 1 A 80.180 1 ATOM 938 C C . ASN 127 127 ? A -3.519 -8.857 9.174 1.000 1 A 80.180 1 ATOM 939 C CB . ASN 127 127 ? A -1.079 -8.210 9.041 1.000 1 A 80.180 1 ATOM 940 O O . ASN 127 127 ? A -4.151 -8.509 10.166 1.000 1 A 80.180 1 ATOM 941 C CG . ASN 127 127 ? A 0.321 -8.474 9.564 1.000 1 A 80.180 1 ATOM 942 N ND2 . ASN 127 127 ? A 1.299 -7.752 9.070 1.000 1 A 80.180 1 ATOM 943 O OD1 . ASN 127 127 ? A 0.572 -9.286 10.435 1.000 1 A 80.180 1 ATOM 944 N N . GLU 128 128 ? A -4.072 -8.856 7.955 1.000 1 A 75.800 1 ATOM 945 C CA . GLU 128 128 ? A -5.482 -8.520 7.720 1.000 1 A 75.800 1 ATOM 946 C C . GLU 128 128 ? A -6.422 -9.537 8.379 1.000 1 A 75.800 1 ATOM 947 C CB . GLU 128 128 ? A -5.762 -8.429 6.209 1.000 1 A 75.800 1 ATOM 948 O O . GLU 128 128 ? A -7.411 -9.145 8.995 1.000 1 A 75.800 1 ATOM 949 C CG . GLU 128 128 ? A -7.174 -7.883 5.930 1.000 1 A 75.800 1 ATOM 950 C CD . GLU 128 128 ? A -7.605 -7.953 4.459 1.000 1 A 75.800 1 ATOM 951 O OE1 . GLU 128 128 ? A -8.820 -7.724 4.233 1.000 1 A 75.800 1 ATOM 952 O OE2 . GLU 128 128 ? A -6.778 -8.271 3.576 1.000 1 A 75.800 1 ATOM 953 N N . LYS 129 129 ? A -6.112 -10.839 8.292 1.000 1 A 81.980 1 ATOM 954 C CA . LYS 129 129 ? A -6.877 -11.885 8.988 1.000 1 A 81.980 1 ATOM 955 C C . LYS 129 129 ? A -6.804 -11.748 10.506 1.000 1 A 81.980 1 ATOM 956 C CB . LYS 129 129 ? A -6.359 -13.275 8.620 1.000 1 A 81.980 1 ATOM 957 O O . LYS 129 129 ? A -7.795 -12.032 11.158 1.000 1 A 81.980 1 ATOM 958 C CG . LYS 129 129 ? A -6.711 -13.735 7.202 1.000 1 A 81.980 1 ATOM 959 C CD . LYS 129 129 ? A -5.978 -15.061 6.996 1.000 1 A 81.980 1 ATOM 960 C CE . LYS 129 129 ? A -6.062 -15.589 5.572 1.000 1 A 81.980 1 ATOM 961 N NZ . LYS 129 129 ? A -5.104 -16.713 5.447 1.000 1 A 81.980 1 ATOM 962 N N . GLN 130 130 ? A -5.653 -11.350 11.052 1.000 1 A 76.730 1 ATOM 963 C CA . GLN 130 130 ? A -5.453 -11.181 12.493 1.000 1 A 76.730 1 ATOM 964 C C . GLN 130 130 ? A -6.065 -9.878 13.036 1.000 1 A 76.730 1 ATOM 965 C CB . GLN 130 130 ? A -3.945 -11.278 12.784 1.000 1 A 76.730 1 ATOM 966 O O . GLN 130 130 ? A -6.369 -9.795 14.223 1.000 1 A 76.730 1 ATOM 967 C CG . GLN 130 130 ? A -3.648 -11.305 14.290 1.000 1 A 76.730 1 ATOM 968 C CD . GLN 130 130 ? A -2.211 -11.684 14.631 1.000 1 A 76.730 1 ATOM 969 N NE2 . GLN 130 130 ? A -1.898 -11.828 15.899 1.000 1 A 76.730 1 ATOM 970 O OE1 . GLN 130 130 ? A -1.340 -11.865 13.799 1.000 1 A 76.730 1 ATOM 971 N N . ALA 131 131 ? A -6.223 -8.860 12.187 1.000 1 A 75.390 1 ATOM 972 C CA . ALA 131 131 ? A -6.854 -7.590 12.543 1.000 1 A 75.390 1 ATOM 973 C C . ALA 131 131 ? A -8.395 -7.623 12.482 1.000 1 A 75.390 1 ATOM 974 C CB . ALA 131 131 ? A -6.283 -6.506 11.621 1.000 1 A 75.390 1 ATOM 975 O O . ALA 131 131 ? A -9.032 -6.709 13.007 1.000 1 A 75.390 1 ATOM 976 N N . ARG 132 132 ? A -8.981 -8.630 11.823 1.000 1 A 62.480 1 ATOM 977 C CA . ARG 132 132 ? A -10.426 -8.905 11.817 1.000 1 A 62.480 1 ATOM 978 C C . ARG 132 132 ? A -10.814 -9.789 12.996 1.000 1 A 62.480 1 ATOM 979 C CB . ARG 132 132 ? A -10.831 -9.591 10.508 1.000 1 A 62.480 1 ATOM 980 O O . ARG 132 132 ? A -11.924 -9.560 13.521 1.000 1 A 62.480 1 ATOM 981 C CG . ARG 132 132 ? A -10.789 -8.661 9.291 1.000 1 A 62.480 1 ATOM 982 C CD . ARG 132 132 ? A -11.197 -9.475 8.060 1.000 1 A 62.480 1 ATOM 983 N NE . ARG 132 132 ? A -11.072 -8.715 6.803 1.000 1 A 62.480 1 ATOM 984 N NH1 . ARG 132 132 ? A -12.469 -10.020 5.546 1.000 1 A 62.480 1 ATOM 985 N NH2 . ARG 132 132 ? A -11.403 -8.328 4.585 1.000 1 A 62.480 1 ATOM 986 C CZ . ARG 132 132 ? A -11.647 -9.014 5.657 1.000 1 A 62.480 1 ATOM 987 O OXT . ARG 132 132 ? A -10.035 -10.721 13.273 1.000 1 A 62.480 1 loop_ _atom_type.symbol C N O S loop_ _ma_entry_associated_files.id _ma_entry_associated_files.entry_id _ma_entry_associated_files.file_url _ma_entry_associated_files.file_type _ma_entry_associated_files.file_format _ma_entry_associated_files.file_content _ma_entry_associated_files.details 1 ma-ornl-sphdiv-18229 https://modelarchive.org/api/projects/ma-ornl-sphdiv-18229?type=materials_procedures__accompanying_data_file_name archive zip 'archive with multiple files' . loop_ _ma_associated_archive_file_details.id _ma_associated_archive_file_details.archive_file_id _ma_associated_archive_file_details.file_path _ma_associated_archive_file_details.file_format _ma_associated_archive_file_details.file_content _ma_associated_archive_file_details.description 1 1 ma-ornl-sphdiv-18229_predicted_aligned_error_v1.cif cif 'local pairwise QA scores' 'Predicted aligned error' loop_ _ma_qa_metric.id _ma_qa_metric.name _ma_qa_metric.description _ma_qa_metric.type _ma_qa_metric.mode _ma_qa_metric.type_other_details _ma_qa_metric.software_group_id 1 pLDDT . pLDDT local . 1 2 pLDDT . pLDDT global . 1 3 PAE . PAE local-pairwise . 1 loop_ _ma_qa_metric_global.ordinal_id _ma_qa_metric_global.model_id _ma_qa_metric_global.metric_id _ma_qa_metric_global.metric_value 1 1 2 54.970 loop_ _ma_qa_metric_local.ordinal_id _ma_qa_metric_local.model_id _ma_qa_metric_local.label_asym_id _ma_qa_metric_local.label_seq_id _ma_qa_metric_local.label_comp_id _ma_qa_metric_local.metric_id _ma_qa_metric_local.metric_value 1 1 A 1 MET 1 38.640 2 1 A 2 ALA 1 44.400 3 1 A 3 VAL 1 52.320 4 1 A 4 THR 1 39.700 5 1 A 5 HIS 1 52.260 6 1 A 6 ARG 1 43.670 7 1 A 7 LEU 1 53.920 8 1 A 8 GLU 1 48.700 9 1 A 9 ALA 1 50.300 10 1 A 10 THR 1 55.780 11 1 A 11 THR 1 50.290 12 1 A 12 LEU 1 49.080 13 1 A 13 SER 1 39.520 14 1 A 14 SER 1 45.280 15 1 A 15 ILE 1 46.890 16 1 A 16 ASP 1 42.280 17 1 A 17 GLY 1 41.190 18 1 A 18 VAL 1 45.350 19 1 A 19 SER 1 44.250 20 1 A 20 PHE 1 46.290 21 1 A 21 THR 1 47.090 22 1 A 22 ALA 1 49.650 23 1 A 23 LEU 1 44.850 24 1 A 24 SER 1 48.850 25 1 A 25 GLY 1 39.150 26 1 A 26 HIS 1 40.110 27 1 A 27 GLN 1 45.540 28 1 A 28 SER 1 45.080 29 1 A 29 PHE 1 47.790 30 1 A 30 SER 1 41.820 31 1 A 31 SER 1 44.180 32 1 A 32 SER 1 39.890 33 1 A 33 LEU 1 50.910 34 1 A 34 GLU 1 50.860 35 1 A 35 LYS 1 43.080 36 1 A 36 SER 1 49.610 37 1 A 37 ILE 1 48.360 38 1 A 38 ASN 1 50.220 39 1 A 39 VAL 1 46.710 40 1 A 40 ARG 1 52.400 41 1 A 41 ASP 1 42.390 42 1 A 42 GLY 1 38.140 43 1 A 43 PRO 1 52.560 44 1 A 44 ASN 1 42.510 45 1 A 45 GLU 1 39.070 46 1 A 46 GLY 1 43.200 47 1 A 47 LYS 1 42.380 48 1 A 48 VAL 1 49.980 49 1 A 49 MET 1 50.980 50 1 A 50 LEU 1 52.250 51 1 A 51 LEU 1 52.060 52 1 A 52 GLY 1 44.140 53 1 A 53 GLY 1 36.470 54 1 A 54 GLY 1 37.100 55 1 A 55 LYS 1 47.930 56 1 A 56 PRO 1 44.120 57 1 A 57 SER 1 39.040 58 1 A 58 ALA 1 38.720 59 1 A 59 ALA 1 41.700 60 1 A 60 SER 1 36.430 61 1 A 61 GLN 1 40.680 62 1 A 62 ASN 1 40.580 63 1 A 63 GLY 1 44.000 64 1 A 64 GLU 1 44.210 65 1 A 65 LEU 1 51.570 66 1 A 66 GLN 1 49.530 67 1 A 67 PRO 1 51.030 68 1 A 68 THR 1 54.780 69 1 A 69 THR 1 54.920 70 1 A 70 THR 1 54.800 71 1 A 71 ALA 1 55.410 72 1 A 72 VAL 1 59.810 73 1 A 73 LEU 1 58.910 74 1 A 74 LEU 1 58.800 75 1 A 75 ASP 1 58.370 76 1 A 76 LEU 1 58.990 77 1 A 77 VAL 1 54.000 78 1 A 78 SER 1 57.790 79 1 A 79 VAL 1 56.340 80 1 A 80 ILE 1 61.300 81 1 A 81 ASN 1 58.820 82 1 A 82 LEU 1 56.900 83 1 A 83 LYS 1 60.780 84 1 A 84 PRO 1 60.900 85 1 A 85 TYR 1 60.970 86 1 A 86 GLN 1 61.680 87 1 A 87 LEU 1 63.470 88 1 A 88 ASP 1 62.610 89 1 A 89 LEU 1 62.920 90 1 A 90 HIS 1 63.190 91 1 A 91 ARG 1 63.560 92 1 A 92 VAL 1 65.620 93 1 A 93 ILE 1 65.380 94 1 A 94 ASN 1 62.220 95 1 A 95 ALA 1 61.030 96 1 A 96 ALA 1 59.550 97 1 A 97 ALA 1 59.910 98 1 A 98 GLY 1 58.070 99 1 A 99 PRO 1 54.520 100 1 A 100 PRO 1 50.300 101 1 A 101 ILE 1 49.370 102 1 A 102 ASP 1 43.740 103 1 A 103 ASP 1 47.830 104 1 A 104 PRO 1 48.740 105 1 A 105 GLN 1 44.380 106 1 A 106 SER 1 48.910 107 1 A 107 ARG 1 48.250 108 1 A 108 PRO 1 52.550 109 1 A 109 LEU 1 57.230 110 1 A 110 LYS 1 59.700 111 1 A 111 ALA 1 57.490 112 1 A 112 CYS 1 65.800 113 1 A 113 GLY 1 76.700 114 1 A 114 VAL 1 78.530 115 1 A 115 GLU 1 80.650 116 1 A 116 GLU 1 77.310 117 1 A 117 LEU 1 81.730 118 1 A 118 LYS 1 85.050 119 1 A 119 ARG 1 83.750 120 1 A 120 VAL 1 83.030 121 1 A 121 ARG 1 87.940 122 1 A 122 GLN 1 87.730 123 1 A 123 CYS 1 86.630 124 1 A 124 LEU 1 89.610 125 1 A 125 VAL 1 88.830 126 1 A 126 GLU 1 87.010 127 1 A 127 ASN 1 80.180 128 1 A 128 GLU 1 75.800 129 1 A 129 LYS 1 81.980 130 1 A 130 GLN 1 76.730 131 1 A 131 ALA 1 75.390 132 1 A 132 ARG 1 62.480 _database_2.database_id ModelArchive _database_2.database_code ma-ornl-sphdiv-18229 _database_2.pdbx_DOI 10.5452/ma-ornl-sphdiv-18229 _pdbx_database_status.entry_id ma-ornl-sphdiv-18229 _pdbx_database_status.date_coordinates 2022-09-29:01:18 _pdbx_database_status.status_code REL loop_ _pdbx_contact_author.id _pdbx_contact_author.name_salutation _pdbx_contact_author.name_first _pdbx_contact_author.name_last _pdbx_contact_author.name_mi _pdbx_contact_author.email _pdbx_contact_author.address_1 _pdbx_contact_author.address_2 _pdbx_contact_author.address_3 1 Dr. Mu Gao . mu.gao@gatech.edu 'Center for the Study of Systems Biology, Georgia Institute of Technology, Atlanta, GA USA' . . 7 Dr. Ada Sedova . sedovaaa@ornl.gov 'Biosciences Division, Oak Ridge National Laboratory, Oak Ridge, TN USA' . . loop_ _pdbx_audit_revision_history.ordinal _pdbx_audit_revision_history.data_content_type _pdbx_audit_revision_history.major_revision _pdbx_audit_revision_history.minor_revision _pdbx_audit_revision_history.revision_date 1 'Structure model' 1 0 2022-09-28 2 'Structure model' 1 1 2023-06-08 3 'Structure model' 1 2 2023-06-22 4 'Structure model' 1 3 2023-07-17 5 'Structure model' 1 4 2023-07-23 loop_ _pdbx_audit_revision_details.ordinal _pdbx_audit_revision_details.revision_ordinal _pdbx_audit_revision_details.data_content_type _pdbx_audit_revision_details.provider _pdbx_audit_revision_details.type _pdbx_audit_revision_details.description 1 1 'Structure model' repository 'Initial release' ? loop_ _pdbx_audit_revision_group.ordinal _pdbx_audit_revision_group.revision_ordinal _pdbx_audit_revision_group.data_content_type _pdbx_audit_revision_group.group 1 2 'Structure model' 'Database references' 2 2 'Structure model' 'Source and taxonomy' 3 3 'Structure model' 'Version format compliance' 4 4 'Structure model' Other 5 5 'Structure model' Other loop_ _pdbx_audit_revision_category.ordinal _pdbx_audit_revision_category.revision_ordinal _pdbx_audit_revision_category.data_content_type _pdbx_audit_revision_category.category 1 2 'Structure model' ma_target_ref_db_details 2 3 'Structure model' audit_conform 3 4 'Structure model' ma_associated_archive_file_details 4 5 'Structure model' exptl loop_ _pdbx_audit_revision_item.ordinal _pdbx_audit_revision_item.revision_ordinal _pdbx_audit_revision_item.data_content_type _pdbx_audit_revision_item.item 1 2 'Structure model' '_ma_target_ref_db_details.ncbi_taxonomy_id' 2 2 'Structure model' '_ma_target_ref_db_details.organism_scientific' 3 3 'Structure model' '_audit_conform.dict_location' 4 3 'Structure model' '_audit_conform.dict_version' 5 4 'Structure model' '_ma_associated_archive_file_details.file_path' 6 5 'Structure model' '_exptl.entry_id' 7 5 'Structure model' '_exptl.method'