data_19414 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19414 _Entry.Title ; PaDsbA ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-08-03 _Entry.Accession_date 2013-08-03 _Entry.Last_release_date 2014-11-10 _Entry.Original_release_date 2014-11-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Kieran Rimmer . . . 19414 2 Biswaranjan Mohanty . . . 19414 3 Martin Scanlon . J. . 19414 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'Enzyme Function Initiative' 'not applicable' . 19414 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DsbA . 19414 oxidised . 19414 oxidoreductase . 19414 'Pseudomonas aeruginosa' . 19414 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19414 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 42 19414 '1H chemical shifts' 135 19414 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-11-10 2013-08-03 original author . 19414 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19413 KpDsbA 19414 BMRB 19417 'PaDsbA apo form' 19414 PDB 3H93 'crystal structure of PaDsbA' 19414 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19414 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The DsbA oxidoreductase from Pseudomonas aeruginosa binds ligands at a site alternate to other DsbAs' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'PLOS One' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Kieran Rimmer . . . 19414 1 2 Biswaranjan Mohanty . . . 19414 1 3 Stephen Headey . J. . 19414 1 4 Mansha Vazirani . . . 19414 1 5 Stephen Shouldice . R. . 19414 1 6 Craig Morton . . . 19414 1 7 Jennifer Martin . L. . 19414 1 8 Jamie Simpson . S. . 19414 1 9 Martin Scanlon . J. . 19414 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19414 _Assembly.ID 1 _Assembly.Name PaDsbA _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PaDsbA 1 $entity A . yes native no no . . . 19414 1 2 3-[(2-METHYLBENZYL)SULFANYL]-4H-1,2,4-TRIAZOL-4-AMINE 2 $entity_1YO B . no native no no . . . 19414 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 35 35 SG . 1 . 1 CYS 38 38 SG . . 37 CYS SG . . 40 CYS SG 19414 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19414 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GDDYTAGKEYVELSSPVPVS QPGKIEVVELFWYGCPHCYA FEPTIVPWSEKLPADVHFVR LPALFGGIWNVHGQMFLTLE SMGVEHDVHNAVFEAIHKEH KKLATPEEMADFLAGKGVDK EKFLSTYNSFAIKGQMEKAK KLAMAYQVTGVPTMVVNGKY RFDIGSAGGPEETLKLADYL IEKERAAAKK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 190 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 21152.434 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19417 . entity . . . . . 100.00 190 100.00 100.00 1.80e-136 . . . . 19414 1 2 no PDB 2MBT . "Nmr Study Of Padsba" . . . . . 100.00 190 100.00 100.00 1.80e-136 . . . . 19414 1 3 no PDB 2MBU . "Padsba Plus Mips-0000851 (3-[(2-methylbenzyl)sulfanyl]-4h-1,2,4- Triazol-4-amine)" . . . . . 100.00 190 100.00 100.00 1.80e-136 . . . . 19414 1 4 no DBJ BAK93072 . "thiol:disulfide interchange protein [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 5 no DBJ BAP25402 . "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 6 no DBJ BAP54200 . "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 7 no DBJ BAQ43440 . "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" . . . . . 100.00 211 99.47 99.47 1.85e-136 . . . . 19414 1 8 no DBJ BAR70987 . "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 9 no EMBL CAW30639 . "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa LESB58]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 10 no EMBL CCQ84537 . "Periplasmic thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa 18A]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 11 no EMBL CDH74254 . "Thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa MH38]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 12 no EMBL CDH80603 . "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa MH27]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 13 no EMBL CDI94111 . "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa PA38182]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 14 no GB AAB41795 . "DsbA [Pseudomonas aeruginosa PAO1]" . . . . . 99.47 210 98.94 98.94 7.05e-135 . . . . 19414 1 15 no GB AAD22452 . "thiol:disulfide interchange protein DsbA precursor [Pseudomonas aeruginosa]" . . . . . 99.47 210 98.94 98.94 7.05e-135 . . . . 19414 1 16 no GB AAG08874 . "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 17 no GB AAT49872 . "PA5489, partial [synthetic construct]" . . . . . 99.47 212 99.47 99.47 2.95e-135 . . . . 19414 1 18 no GB ABJ14875 . "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 19 no REF NP_254176 . "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 20 no REF WP_003096976 . "MULTISPECIES: thiol:disulfide interchange protein DsbA [Pseudomonas]" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 21 no REF WP_003155460 . "thiol:disulfide interchange protein DsbA [Pseudomonas aeruginosa]" . . . . . 100.00 211 98.42 98.95 3.25e-135 . . . . 19414 1 22 no REF WP_009316028 . "MULTISPECIES: thiol:disulfide interchange protein [Pseudomonas]" . . . . . 100.00 211 99.47 99.47 1.85e-136 . . . . 19414 1 23 no REF WP_012078052 . "thiol:disulfide interchange protein [Pseudomonas aeruginosa]" . . . . . 100.00 211 97.89 98.42 1.22e-134 . . . . 19414 1 24 no SP P0C2B2 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 25 no SP Q02DM0 . "RecName: Full=Thiol:disulfide interchange protein DsbA; Flags: Precursor" . . . . . 100.00 211 99.47 99.47 1.33e-136 . . . . 19414 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 3 GLY . 19414 1 2 4 ASP . 19414 1 3 5 ASP . 19414 1 4 6 TYR . 19414 1 5 7 THR . 19414 1 6 8 ALA . 19414 1 7 9 GLY . 19414 1 8 10 LYS . 19414 1 9 11 GLU . 19414 1 10 12 TYR . 19414 1 11 13 VAL . 19414 1 12 14 GLU . 19414 1 13 15 LEU . 19414 1 14 16 SER . 19414 1 15 17 SER . 19414 1 16 18 PRO . 19414 1 17 19 VAL . 19414 1 18 20 PRO . 19414 1 19 21 VAL . 19414 1 20 22 SER . 19414 1 21 23 GLN . 19414 1 22 24 PRO . 19414 1 23 25 GLY . 19414 1 24 26 LYS . 19414 1 25 27 ILE . 19414 1 26 28 GLU . 19414 1 27 29 VAL . 19414 1 28 30 VAL . 19414 1 29 31 GLU . 19414 1 30 32 LEU . 19414 1 31 33 PHE . 19414 1 32 34 TRP . 19414 1 33 35 TYR . 19414 1 34 36 GLY . 19414 1 35 37 CYS . 19414 1 36 38 PRO . 19414 1 37 39 HIS . 19414 1 38 40 CYS . 19414 1 39 41 TYR . 19414 1 40 42 ALA . 19414 1 41 43 PHE . 19414 1 42 44 GLU . 19414 1 43 45 PRO . 19414 1 44 46 THR . 19414 1 45 47 ILE . 19414 1 46 48 VAL . 19414 1 47 49 PRO . 19414 1 48 50 TRP . 19414 1 49 51 SER . 19414 1 50 52 GLU . 19414 1 51 53 LYS . 19414 1 52 54 LEU . 19414 1 53 55 PRO . 19414 1 54 56 ALA . 19414 1 55 57 ASP . 19414 1 56 58 VAL . 19414 1 57 59 HIS . 19414 1 58 60 PHE . 19414 1 59 61 VAL . 19414 1 60 62 ARG . 19414 1 61 63 LEU . 19414 1 62 64 PRO . 19414 1 63 65 ALA . 19414 1 64 66 LEU . 19414 1 65 67 PHE . 19414 1 66 68 GLY . 19414 1 67 69 GLY . 19414 1 68 70 ILE . 19414 1 69 71 TRP . 19414 1 70 72 ASN . 19414 1 71 73 VAL . 19414 1 72 74 HIS . 19414 1 73 75 GLY . 19414 1 74 76 GLN . 19414 1 75 77 MET . 19414 1 76 78 PHE . 19414 1 77 79 LEU . 19414 1 78 80 THR . 19414 1 79 81 LEU . 19414 1 80 82 GLU . 19414 1 81 83 SER . 19414 1 82 84 MET . 19414 1 83 85 GLY . 19414 1 84 86 VAL . 19414 1 85 87 GLU . 19414 1 86 88 HIS . 19414 1 87 89 ASP . 19414 1 88 90 VAL . 19414 1 89 91 HIS . 19414 1 90 92 ASN . 19414 1 91 93 ALA . 19414 1 92 94 VAL . 19414 1 93 95 PHE . 19414 1 94 96 GLU . 19414 1 95 97 ALA . 19414 1 96 98 ILE . 19414 1 97 99 HIS . 19414 1 98 100 LYS . 19414 1 99 101 GLU . 19414 1 100 102 HIS . 19414 1 101 103 LYS . 19414 1 102 104 LYS . 19414 1 103 105 LEU . 19414 1 104 106 ALA . 19414 1 105 107 THR . 19414 1 106 108 PRO . 19414 1 107 109 GLU . 19414 1 108 110 GLU . 19414 1 109 111 MET . 19414 1 110 112 ALA . 19414 1 111 113 ASP . 19414 1 112 114 PHE . 19414 1 113 115 LEU . 19414 1 114 116 ALA . 19414 1 115 117 GLY . 19414 1 116 118 LYS . 19414 1 117 119 GLY . 19414 1 118 120 VAL . 19414 1 119 121 ASP . 19414 1 120 122 LYS . 19414 1 121 123 GLU . 19414 1 122 124 LYS . 19414 1 123 125 PHE . 19414 1 124 126 LEU . 19414 1 125 127 SER . 19414 1 126 128 THR . 19414 1 127 129 TYR . 19414 1 128 130 ASN . 19414 1 129 131 SER . 19414 1 130 132 PHE . 19414 1 131 133 ALA . 19414 1 132 134 ILE . 19414 1 133 135 LYS . 19414 1 134 136 GLY . 19414 1 135 137 GLN . 19414 1 136 138 MET . 19414 1 137 139 GLU . 19414 1 138 140 LYS . 19414 1 139 141 ALA . 19414 1 140 142 LYS . 19414 1 141 143 LYS . 19414 1 142 144 LEU . 19414 1 143 145 ALA . 19414 1 144 146 MET . 19414 1 145 147 ALA . 19414 1 146 148 TYR . 19414 1 147 149 GLN . 19414 1 148 150 VAL . 19414 1 149 151 THR . 19414 1 150 152 GLY . 19414 1 151 153 VAL . 19414 1 152 154 PRO . 19414 1 153 155 THR . 19414 1 154 156 MET . 19414 1 155 157 VAL . 19414 1 156 158 VAL . 19414 1 157 159 ASN . 19414 1 158 160 GLY . 19414 1 159 161 LYS . 19414 1 160 162 TYR . 19414 1 161 163 ARG . 19414 1 162 164 PHE . 19414 1 163 165 ASP . 19414 1 164 166 ILE . 19414 1 165 167 GLY . 19414 1 166 168 SER . 19414 1 167 169 ALA . 19414 1 168 170 GLY . 19414 1 169 171 GLY . 19414 1 170 172 PRO . 19414 1 171 173 GLU . 19414 1 172 174 GLU . 19414 1 173 175 THR . 19414 1 174 176 LEU . 19414 1 175 177 LYS . 19414 1 176 178 LEU . 19414 1 177 179 ALA . 19414 1 178 180 ASP . 19414 1 179 181 TYR . 19414 1 180 182 LEU . 19414 1 181 183 ILE . 19414 1 182 184 GLU . 19414 1 183 185 LYS . 19414 1 184 186 GLU . 19414 1 185 187 ARG . 19414 1 186 188 ALA . 19414 1 187 189 ALA . 19414 1 188 190 ALA . 19414 1 189 191 LYS . 19414 1 190 192 LYS . 19414 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 19414 1 . ASP 2 2 19414 1 . ASP 3 3 19414 1 . TYR 4 4 19414 1 . THR 5 5 19414 1 . ALA 6 6 19414 1 . GLY 7 7 19414 1 . LYS 8 8 19414 1 . GLU 9 9 19414 1 . TYR 10 10 19414 1 . VAL 11 11 19414 1 . GLU 12 12 19414 1 . LEU 13 13 19414 1 . SER 14 14 19414 1 . SER 15 15 19414 1 . PRO 16 16 19414 1 . VAL 17 17 19414 1 . PRO 18 18 19414 1 . VAL 19 19 19414 1 . SER 20 20 19414 1 . GLN 21 21 19414 1 . PRO 22 22 19414 1 . GLY 23 23 19414 1 . LYS 24 24 19414 1 . ILE 25 25 19414 1 . GLU 26 26 19414 1 . VAL 27 27 19414 1 . VAL 28 28 19414 1 . GLU 29 29 19414 1 . LEU 30 30 19414 1 . PHE 31 31 19414 1 . TRP 32 32 19414 1 . TYR 33 33 19414 1 . GLY 34 34 19414 1 . CYS 35 35 19414 1 . PRO 36 36 19414 1 . HIS 37 37 19414 1 . CYS 38 38 19414 1 . TYR 39 39 19414 1 . ALA 40 40 19414 1 . PHE 41 41 19414 1 . GLU 42 42 19414 1 . PRO 43 43 19414 1 . THR 44 44 19414 1 . ILE 45 45 19414 1 . VAL 46 46 19414 1 . PRO 47 47 19414 1 . TRP 48 48 19414 1 . SER 49 49 19414 1 . GLU 50 50 19414 1 . LYS 51 51 19414 1 . LEU 52 52 19414 1 . PRO 53 53 19414 1 . ALA 54 54 19414 1 . ASP 55 55 19414 1 . VAL 56 56 19414 1 . HIS 57 57 19414 1 . PHE 58 58 19414 1 . VAL 59 59 19414 1 . ARG 60 60 19414 1 . LEU 61 61 19414 1 . PRO 62 62 19414 1 . ALA 63 63 19414 1 . LEU 64 64 19414 1 . PHE 65 65 19414 1 . GLY 66 66 19414 1 . GLY 67 67 19414 1 . ILE 68 68 19414 1 . TRP 69 69 19414 1 . ASN 70 70 19414 1 . VAL 71 71 19414 1 . HIS 72 72 19414 1 . GLY 73 73 19414 1 . GLN 74 74 19414 1 . MET 75 75 19414 1 . PHE 76 76 19414 1 . LEU 77 77 19414 1 . THR 78 78 19414 1 . LEU 79 79 19414 1 . GLU 80 80 19414 1 . SER 81 81 19414 1 . MET 82 82 19414 1 . GLY 83 83 19414 1 . VAL 84 84 19414 1 . GLU 85 85 19414 1 . HIS 86 86 19414 1 . ASP 87 87 19414 1 . VAL 88 88 19414 1 . HIS 89 89 19414 1 . ASN 90 90 19414 1 . ALA 91 91 19414 1 . VAL 92 92 19414 1 . PHE 93 93 19414 1 . GLU 94 94 19414 1 . ALA 95 95 19414 1 . ILE 96 96 19414 1 . HIS 97 97 19414 1 . LYS 98 98 19414 1 . GLU 99 99 19414 1 . HIS 100 100 19414 1 . LYS 101 101 19414 1 . LYS 102 102 19414 1 . LEU 103 103 19414 1 . ALA 104 104 19414 1 . THR 105 105 19414 1 . PRO 106 106 19414 1 . GLU 107 107 19414 1 . GLU 108 108 19414 1 . MET 109 109 19414 1 . ALA 110 110 19414 1 . ASP 111 111 19414 1 . PHE 112 112 19414 1 . LEU 113 113 19414 1 . ALA 114 114 19414 1 . GLY 115 115 19414 1 . LYS 116 116 19414 1 . GLY 117 117 19414 1 . VAL 118 118 19414 1 . ASP 119 119 19414 1 . LYS 120 120 19414 1 . GLU 121 121 19414 1 . LYS 122 122 19414 1 . PHE 123 123 19414 1 . LEU 124 124 19414 1 . SER 125 125 19414 1 . THR 126 126 19414 1 . TYR 127 127 19414 1 . ASN 128 128 19414 1 . SER 129 129 19414 1 . PHE 130 130 19414 1 . ALA 131 131 19414 1 . ILE 132 132 19414 1 . LYS 133 133 19414 1 . GLY 134 134 19414 1 . GLN 135 135 19414 1 . MET 136 136 19414 1 . GLU 137 137 19414 1 . LYS 138 138 19414 1 . ALA 139 139 19414 1 . LYS 140 140 19414 1 . LYS 141 141 19414 1 . LEU 142 142 19414 1 . ALA 143 143 19414 1 . MET 144 144 19414 1 . ALA 145 145 19414 1 . TYR 146 146 19414 1 . GLN 147 147 19414 1 . VAL 148 148 19414 1 . THR 149 149 19414 1 . GLY 150 150 19414 1 . VAL 151 151 19414 1 . PRO 152 152 19414 1 . THR 153 153 19414 1 . MET 154 154 19414 1 . VAL 155 155 19414 1 . VAL 156 156 19414 1 . ASN 157 157 19414 1 . GLY 158 158 19414 1 . LYS 159 159 19414 1 . TYR 160 160 19414 1 . ARG 161 161 19414 1 . PHE 162 162 19414 1 . ASP 163 163 19414 1 . ILE 164 164 19414 1 . GLY 165 165 19414 1 . SER 166 166 19414 1 . ALA 167 167 19414 1 . GLY 168 168 19414 1 . GLY 169 169 19414 1 . PRO 170 170 19414 1 . GLU 171 171 19414 1 . GLU 172 172 19414 1 . THR 173 173 19414 1 . LEU 174 174 19414 1 . LYS 175 175 19414 1 . LEU 176 176 19414 1 . ALA 177 177 19414 1 . ASP 178 178 19414 1 . TYR 179 179 19414 1 . LEU 180 180 19414 1 . ILE 181 181 19414 1 . GLU 182 182 19414 1 . LYS 183 183 19414 1 . GLU 184 184 19414 1 . ARG 185 185 19414 1 . ALA 186 186 19414 1 . ALA 187 187 19414 1 . ALA 188 188 19414 1 . LYS 189 189 19414 1 . LYS 190 190 19414 1 stop_ save_ save_entity_1YO _Entity.Sf_category entity _Entity.Sf_framecode entity_1YO _Entity.Entry_ID 19414 _Entity.ID 2 _Entity.BMRB_code 1YO _Entity.Name 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID 1YO _Entity.Nonpolymer_comp_label $chem_comp_1YO _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 220.294 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine BMRB 19414 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine BMRB 19414 2 1YO 'Three letter code' 19414 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 1YO $chem_comp_1YO 19414 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 1YO CAA 19414 2 2 1 1YO CAC 19414 2 3 1 1YO CAD 19414 2 4 1 1YO CAE 19414 2 5 1 1YO CAF 19414 2 6 1 1YO CAG 19414 2 7 1 1YO CAH 19414 2 8 1 1YO CAL 19414 2 9 1 1YO CAM 19414 2 10 1 1YO CAN 19414 2 11 1 1YO HAA 19414 2 12 1 1YO HAB 19414 2 13 1 1YO HAC 19414 2 14 1 1YO HAD 19414 2 15 1 1YO HAE 19414 2 16 1 1YO HAF 19414 2 17 1 1YO HAG 19414 2 18 1 1YO HAH 19414 2 19 1 1YO HAI 19414 2 20 1 1YO HAJ 19414 2 21 1 1YO HAK 19414 2 22 1 1YO HAL 19414 2 23 1 1YO NAB 19414 2 24 1 1YO NAI 19414 2 25 1 1YO NAJ 19414 2 26 1 1YO NAO 19414 2 27 1 1YO SAK 19414 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19414 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 19414 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19414 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli K12 BL21(DE3)-Gold . . . . . . . . . . . . . . pET28a-PaDsbA . . . . . . 19414 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_1YO _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_1YO _Chem_comp.Entry_ID 19414 _Chem_comp.ID 1YO _Chem_comp.Provenance PDB _Chem_comp.Name 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 1YO _Chem_comp.PDB_code 1YO _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-08-07 _Chem_comp.Modified_date 2013-08-07 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 1YO _Chem_comp.Number_atoms_all 27 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H12N4S/c1-8-4-2-3-5-9(8)6-15-10-13-12-7-14(10)11/h2-5,7H,6,11H2,1H3 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C10 H12 N4 S' _Chem_comp.Formula_weight 220.294 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2MBU _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1ccccc1CSc2nncn2N SMILES CACTVS 3.385 19414 1YO Cc1ccccc1CSc2nncn2N SMILES 'OpenEye OEToolkits' 1.7.6 19414 1YO Cc1ccccc1CSc2nncn2N SMILES_CANONICAL CACTVS 3.385 19414 1YO Cc1ccccc1CSc2nncn2N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19414 1YO InChI=1S/C10H12N4S/c1-8-4-2-3-5-9(8)6-15-10-13-12-7-14(10)11/h2-5,7H,6,11H2,1H3 InChI InChI 1.03 19414 1YO S(c1nncn1N)Cc2ccccc2C SMILES ACDLabs 12.01 19414 1YO UVAUEHMNFBWZNL-UHFFFAOYSA-N InChIKey InChI 1.03 19414 1YO stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 3-[(2-methylbenzyl)sulfanyl]-4H-1,2,4-triazol-4-amine 'SYSTEMATIC NAME' ACDLabs 12.01 19414 1YO 3-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19414 1YO stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . -0.731 . 8.732 . 1.746 . 1.979 2.085 -0.962 1 . 19414 1YO CAC CAC CAC CAC . C . . N 0 . . . 1 yes no . . . . -4.143 . 7.920 . 2.817 . 4.601 -0.498 -0.117 2 . 19414 1YO CAD CAD CAD CAD . C . . N 0 . . . 1 yes no . . . . -4.599 . 9.172 . 3.210 . 3.893 -1.349 0.710 3 . 19414 1YO CAE CAE CAE CAE . C . . N 0 . . . 1 yes no . . . . -2.823 . 7.760 . 2.414 . 3.981 0.613 -0.659 4 . 19414 1YO CAF CAF CAF CAF . C . . N 0 . . . 1 yes no . . . . -3.744 . 10.266 . 3.177 . 2.564 -1.092 0.992 5 . 19414 1YO CAG CAG CAG CAG . C . . N 0 . . . 1 yes no . . . . 1.419 . 14.617 . 1.660 . -4.293 0.216 0.315 6 . 19414 1YO CAH CAH CAH CAH . C . . N 0 . . . 1 no no . . . . -1.527 . 11.159 . 2.896 . 0.493 0.292 0.749 7 . 19414 1YO CAL CAL CAL CAL . C . . N 0 . . . 1 yes no . . . . -1.971 . 8.857 . 2.362 . 2.654 0.873 -0.372 8 . 19414 1YO CAM CAM CAM CAM . C . . N 0 . . . 1 yes no . . . . -2.428 . 10.108 . 2.758 . 1.943 0.016 0.447 9 . 19414 1YO CAN CAN CAN CAN . C . . N 0 . . . 1 yes no . . . . 0.391 . 12.810 . 1.861 . -2.141 -0.041 0.089 10 . 19414 1YO NAB NAB NAB NAB . N . . N 0 . . . 1 no no . . . . 1.647 . 13.107 . 0.078 . -3.549 -1.140 -1.582 11 . 19414 1YO NAI NAI NAI NAI . N . . N 0 . . . 1 yes no . . . . 0.789 . 14.548 . 2.831 . -3.670 0.847 1.270 12 . 19414 1YO NAJ NAJ NAJ NAJ . N . . N 0 . . . 1 yes no . . . . 0.235 . 13.568 . 2.944 . -2.400 0.699 1.142 13 . 19414 1YO NAO NAO NAO NAO . N . . N 0 . . . 1 yes no . . . . 1.171 . 13.479 . 1.021 . -3.342 -0.377 -0.468 14 . 19414 1YO SAK SAK SAK SAK . S . . N 0 . . . 1 no no . . . . -0.872 . 11.743 . 1.290 . -0.547 -0.516 -0.491 15 . 19414 1YO HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.838 . 8.907 . 0.665 . 1.531 1.821 -1.920 16 . 19414 1YO HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . -0.035 . 9.471 . 2.170 . 1.203 2.435 -0.282 17 . 19414 1YO HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . -0.338 . 7.719 . 1.916 . 2.716 2.875 -1.111 18 . 19414 1YO HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . -4.813 . 7.073 . 2.825 . 5.639 -0.699 -0.339 19 . 19414 1YO HAE HAE HAE HAE . H . . N 0 . . . 1 no no . . . . -5.619 . 9.295 . 3.542 . 4.377 -2.216 1.135 20 . 19414 1YO HAF HAF HAF HAF . H . . N 0 . . . 1 no no . . . . -2.458 . 6.781 . 2.141 . 4.534 1.278 -1.306 21 . 19414 1YO HAG HAG HAG HAG . H . . N 0 . . . 1 no no . . . . -4.102 . 11.240 . 3.477 . 2.011 -1.758 1.638 22 . 19414 1YO HAH HAH HAH HAH . H . . N 0 . . . 1 no no . . . . 2.017 . 15.441 . 1.299 . -5.362 0.167 0.172 23 . 19414 1YO HAI HAI HAI HAI . H . . N 0 . . . 1 no no . . . . -0.685 . 10.821 . 3.518 . 0.248 -0.096 1.738 24 . 19414 1YO HAJ HAJ HAJ HAJ . H . . N 0 . . . 1 no no . . . . -2.037 . 11.997 . 3.394 . 0.316 1.368 0.727 25 . 19414 1YO HAL HAL HAL HAL . H . . N 0 . . . 1 no no . . . . 1.258 . 12.218 . -0.164 . -3.564 -0.569 -2.414 26 . 19414 1YO HAK HAK HAK HAK . H . . N 0 . . . 1 no no . . . . 1.475 . 13.758 . -0.661 . -2.855 -1.869 -1.655 27 . 19414 1YO stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING NAB NAO no N 1 . 19414 1YO 2 . SING NAO CAG yes N 2 . 19414 1YO 3 . SING NAO CAN yes N 3 . 19414 1YO 4 . SING SAK CAN no N 4 . 19414 1YO 5 . SING SAK CAH no N 5 . 19414 1YO 6 . DOUB CAG NAI yes N 6 . 19414 1YO 7 . SING CAA CAL no N 7 . 19414 1YO 8 . DOUB CAN NAJ yes N 8 . 19414 1YO 9 . DOUB CAL CAE yes N 9 . 19414 1YO 10 . SING CAL CAM yes N 10 . 19414 1YO 11 . SING CAE CAC yes N 11 . 19414 1YO 12 . SING CAM CAH no N 12 . 19414 1YO 13 . DOUB CAM CAF yes N 13 . 19414 1YO 14 . DOUB CAC CAD yes N 14 . 19414 1YO 15 . SING NAI NAJ yes N 15 . 19414 1YO 16 . SING CAF CAD yes N 16 . 19414 1YO 17 . SING CAA HAC no N 17 . 19414 1YO 18 . SING CAA HAA no N 18 . 19414 1YO 19 . SING CAA HAB no N 19 . 19414 1YO 20 . SING CAC HAD no N 20 . 19414 1YO 21 . SING CAD HAE no N 21 . 19414 1YO 22 . SING CAE HAF no N 22 . 19414 1YO 23 . SING CAF HAG no N 23 . 19414 1YO 24 . SING CAG HAH no N 24 . 19414 1YO 25 . SING CAH HAI no N 25 . 19414 1YO 26 . SING CAH HAJ no N 26 . 19414 1YO 27 . SING NAB HAL no N 27 . 19414 1YO 28 . SING NAB HAK no N 28 . 19414 1YO stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19414 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PaDsbA '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 2 . . mM . . . . 19414 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19414 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19414 1 4 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 19414 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19414 1 6 DSS 'natural abundance' . . . . . . 1 . . mM . . . . 19414 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19414 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 . pH 19414 1 temperature 298 . K 19414 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19414 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19414 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19414 1 stop_ save_ save_OPALp _Software.Sf_category software _Software.Sf_framecode OPALp _Software.Entry_ID 19414 _Software.ID 2 _Software.Name OPALp _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Luginbuhl, Guntert, Billeter and Wuthrich' . . 19414 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19414 2 stop_ save_ save_UNIO _Software.Sf_category software _Software.Sf_framecode UNIO _Software.Entry_ID 19414 _Software.ID 3 _Software.Name UNIO _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Herrmann, Guntert and Wuthrich' . . 19414 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19414 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19414 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19414 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 19414 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19414 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 19414 1 2 spectrometer_2 Bruker Avance . 600 . . . 19414 1 3 spectrometer_3 Bruker Avance . 500 . . . 19414 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19414 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19414 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19414 1 3 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19414 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19414 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19414 1 6 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19414 1 7 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19414 1 8 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19414 1 9 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19414 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19414 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal direct 0.251449530 . . . . . . . . . 19414 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . . . . . 19414 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal direct 0.101329118 . . . . . . . . . 19414 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19414 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19414 1 2 '2D 1H-13C HSQC aliphatic' . . . 19414 1 3 '2D 1H-13C HSQC aromatic' . . . 19414 1 4 '3D CBCA(CO)NH' . . . 19414 1 5 '3D HNCACB' . . . 19414 1 6 '3D HBHA(CO)NH' . . . 19414 1 7 '3D 1H-15N NOESY' . . . 19414 1 8 '3D 1H-13C NOESY aliphatic' . . . 19414 1 9 '3D 1H-13C NOESY aromatic' . . . 19414 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 6 6 ALA HB1 H 1 1.336 0.020 . 1 . . . A 8 ALA HB1 . 19414 1 2 . 1 1 6 6 ALA HB2 H 1 1.336 0.020 . 1 . . . A 8 ALA HB2 . 19414 1 3 . 1 1 6 6 ALA HB3 H 1 1.336 0.020 . 1 . . . A 8 ALA HB3 . 19414 1 4 . 1 1 6 6 ALA CB C 13 17.128 0.200 . 1 . . . A 8 ALA CB . 19414 1 5 . 1 1 28 28 VAL HG11 H 1 0.724 0.020 . 1 . . . A 30 VAL HG11 . 19414 1 6 . 1 1 28 28 VAL HG12 H 1 0.724 0.020 . 1 . . . A 30 VAL HG12 . 19414 1 7 . 1 1 28 28 VAL HG13 H 1 0.724 0.020 . 1 . . . A 30 VAL HG13 . 19414 1 8 . 1 1 28 28 VAL HG21 H 1 0.827 0.020 . 1 . . . A 30 VAL HG21 . 19414 1 9 . 1 1 28 28 VAL HG22 H 1 0.827 0.020 . 1 . . . A 30 VAL HG22 . 19414 1 10 . 1 1 28 28 VAL HG23 H 1 0.827 0.020 . 1 . . . A 30 VAL HG23 . 19414 1 11 . 1 1 28 28 VAL CG1 C 13 21.570 0.200 . 1 . . . A 30 VAL CG1 . 19414 1 12 . 1 1 28 28 VAL CG2 C 13 20.853 0.200 . 1 . . . A 30 VAL CG2 . 19414 1 13 . 1 1 30 30 LEU HD11 H 1 0.823 0.020 . 1 . . . A 32 LEU HD11 . 19414 1 14 . 1 1 30 30 LEU HD12 H 1 0.823 0.020 . 1 . . . A 32 LEU HD12 . 19414 1 15 . 1 1 30 30 LEU HD13 H 1 0.823 0.020 . 1 . . . A 32 LEU HD13 . 19414 1 16 . 1 1 30 30 LEU HD21 H 1 0.889 0.020 . 1 . . . A 32 LEU HD21 . 19414 1 17 . 1 1 30 30 LEU HD22 H 1 0.889 0.020 . 1 . . . A 32 LEU HD22 . 19414 1 18 . 1 1 30 30 LEU HD23 H 1 0.889 0.020 . 1 . . . A 32 LEU HD23 . 19414 1 19 . 1 1 30 30 LEU CD1 C 13 27.040 0.200 . 1 . . . A 32 LEU CD1 . 19414 1 20 . 1 1 30 30 LEU CD2 C 13 26.686 0.200 . 1 . . . A 32 LEU CD2 . 19414 1 21 . 1 1 45 45 ILE HG21 H 1 0.543 0.020 . 1 . . . A 47 ILE HG21 . 19414 1 22 . 1 1 45 45 ILE HG22 H 1 0.543 0.020 . 1 . . . A 47 ILE HG22 . 19414 1 23 . 1 1 45 45 ILE HG23 H 1 0.543 0.020 . 1 . . . A 47 ILE HG23 . 19414 1 24 . 1 1 45 45 ILE CG2 C 13 16.353 0.200 . 1 . . . A 47 ILE CG2 . 19414 1 25 . 1 1 46 46 VAL HG11 H 1 0.442 0.020 . 1 . . . A 48 VAL HG11 . 19414 1 26 . 1 1 46 46 VAL HG12 H 1 0.442 0.020 . 1 . . . A 48 VAL HG12 . 19414 1 27 . 1 1 46 46 VAL HG13 H 1 0.442 0.020 . 1 . . . A 48 VAL HG13 . 19414 1 28 . 1 1 46 46 VAL HG21 H 1 0.792 0.020 . 1 . . . A 48 VAL HG21 . 19414 1 29 . 1 1 46 46 VAL HG22 H 1 0.792 0.020 . 1 . . . A 48 VAL HG22 . 19414 1 30 . 1 1 46 46 VAL HG23 H 1 0.792 0.020 . 1 . . . A 48 VAL HG23 . 19414 1 31 . 1 1 46 46 VAL CG1 C 13 20.041 0.200 . 1 . . . A 48 VAL CG1 . 19414 1 32 . 1 1 46 46 VAL CG2 C 13 23.787 0.200 . 1 . . . A 48 VAL CG2 . 19414 1 33 . 1 1 52 52 LEU HD11 H 1 0.291 0.020 . 1 . . . A 54 LEU HD11 . 19414 1 34 . 1 1 52 52 LEU HD12 H 1 0.291 0.020 . 1 . . . A 54 LEU HD12 . 19414 1 35 . 1 1 52 52 LEU HD13 H 1 0.291 0.020 . 1 . . . A 54 LEU HD13 . 19414 1 36 . 1 1 52 52 LEU CD1 C 13 24.805 0.200 . 1 . . . A 54 LEU CD1 . 19414 1 37 . 1 1 59 59 VAL HG11 H 1 0.815 0.020 . 1 . . . A 61 VAL HG11 . 19414 1 38 . 1 1 59 59 VAL HG12 H 1 0.815 0.020 . 1 . . . A 61 VAL HG12 . 19414 1 39 . 1 1 59 59 VAL HG13 H 1 0.815 0.020 . 1 . . . A 61 VAL HG13 . 19414 1 40 . 1 1 59 59 VAL HG21 H 1 0.749 0.020 . 1 . . . A 61 VAL HG21 . 19414 1 41 . 1 1 59 59 VAL HG22 H 1 0.749 0.020 . 1 . . . A 61 VAL HG22 . 19414 1 42 . 1 1 59 59 VAL HG23 H 1 0.749 0.020 . 1 . . . A 61 VAL HG23 . 19414 1 43 . 1 1 59 59 VAL CG1 C 13 20.748 0.200 . 1 . . . A 61 VAL CG1 . 19414 1 44 . 1 1 59 59 VAL CG2 C 13 20.896 0.200 . 1 . . . A 61 VAL CG2 . 19414 1 45 . 1 1 61 61 LEU HD11 H 1 0.896 0.020 . 1 . . . A 63 LEU HD11 . 19414 1 46 . 1 1 61 61 LEU HD12 H 1 0.896 0.020 . 1 . . . A 63 LEU HD12 . 19414 1 47 . 1 1 61 61 LEU HD13 H 1 0.896 0.020 . 1 . . . A 63 LEU HD13 . 19414 1 48 . 1 1 61 61 LEU HD21 H 1 0.548 0.020 . 1 . . . A 63 LEU HD21 . 19414 1 49 . 1 1 61 61 LEU HD22 H 1 0.548 0.020 . 1 . . . A 63 LEU HD22 . 19414 1 50 . 1 1 61 61 LEU HD23 H 1 0.548 0.020 . 1 . . . A 63 LEU HD23 . 19414 1 51 . 1 1 61 61 LEU CD1 C 13 26.099 0.200 . 1 . . . A 63 LEU CD1 . 19414 1 52 . 1 1 61 61 LEU CD2 C 13 23.001 0.200 . 1 . . . A 63 LEU CD2 . 19414 1 53 . 1 1 63 63 ALA HB1 H 1 0.536 0.020 . 1 . . . A 65 ALA HB1 . 19414 1 54 . 1 1 63 63 ALA HB2 H 1 0.536 0.020 . 1 . . . A 65 ALA HB2 . 19414 1 55 . 1 1 63 63 ALA HB3 H 1 0.536 0.020 . 1 . . . A 65 ALA HB3 . 19414 1 56 . 1 1 63 63 ALA CB C 13 18.816 0.200 . 1 . . . A 65 ALA CB . 19414 1 57 . 1 1 64 64 LEU HD11 H 1 1.085 0.020 . 1 . . . A 66 LEU HD11 . 19414 1 58 . 1 1 64 64 LEU HD12 H 1 1.085 0.020 . 1 . . . A 66 LEU HD12 . 19414 1 59 . 1 1 64 64 LEU HD13 H 1 1.085 0.020 . 1 . . . A 66 LEU HD13 . 19414 1 60 . 1 1 64 64 LEU HD21 H 1 0.833 0.020 . 1 . . . A 66 LEU HD21 . 19414 1 61 . 1 1 64 64 LEU HD22 H 1 0.833 0.020 . 1 . . . A 66 LEU HD22 . 19414 1 62 . 1 1 64 64 LEU HD23 H 1 0.833 0.020 . 1 . . . A 66 LEU HD23 . 19414 1 63 . 1 1 64 64 LEU CD1 C 13 28.837 0.200 . 1 . . . A 66 LEU CD1 . 19414 1 64 . 1 1 64 64 LEU CD2 C 13 24.845 0.200 . 1 . . . A 66 LEU CD2 . 19414 1 65 . 1 1 75 75 MET HE1 H 1 1.945 0.020 . 1 . . . A 77 MET HE1 . 19414 1 66 . 1 1 75 75 MET HE2 H 1 1.945 0.020 . 1 . . . A 77 MET HE2 . 19414 1 67 . 1 1 75 75 MET HE3 H 1 1.945 0.020 . 1 . . . A 77 MET HE3 . 19414 1 68 . 1 1 75 75 MET CE C 13 16.702 0.200 . 1 . . . A 77 MET CE . 19414 1 69 . 1 1 77 77 LEU HD11 H 1 0.979 0.020 . 1 . . . A 79 LEU HD11 . 19414 1 70 . 1 1 77 77 LEU HD12 H 1 0.979 0.020 . 1 . . . A 79 LEU HD12 . 19414 1 71 . 1 1 77 77 LEU HD13 H 1 0.979 0.020 . 1 . . . A 79 LEU HD13 . 19414 1 72 . 1 1 77 77 LEU HD21 H 1 1.242 0.020 . 1 . . . A 79 LEU HD21 . 19414 1 73 . 1 1 77 77 LEU HD22 H 1 1.242 0.020 . 1 . . . A 79 LEU HD22 . 19414 1 74 . 1 1 77 77 LEU HD23 H 1 1.242 0.020 . 1 . . . A 79 LEU HD23 . 19414 1 75 . 1 1 77 77 LEU CD1 C 13 26.178 0.200 . 1 . . . A 79 LEU CD1 . 19414 1 76 . 1 1 77 77 LEU CD2 C 13 22.369 0.200 . 1 . . . A 79 LEU CD2 . 19414 1 77 . 1 1 84 84 VAL HG21 H 1 0.575 0.020 . 1 . . . A 86 VAL HG21 . 19414 1 78 . 1 1 84 84 VAL HG22 H 1 0.575 0.020 . 1 . . . A 86 VAL HG22 . 19414 1 79 . 1 1 84 84 VAL HG23 H 1 0.575 0.020 . 1 . . . A 86 VAL HG23 . 19414 1 80 . 1 1 84 84 VAL CG2 C 13 18.745 0.200 . 1 . . . A 86 VAL CG2 . 19414 1 81 . 1 1 96 96 ILE HG21 H 1 -0.034 0.020 . 1 . . . A 98 ILE HG21 . 19414 1 82 . 1 1 96 96 ILE HG22 H 1 -0.034 0.020 . 1 . . . A 98 ILE HG22 . 19414 1 83 . 1 1 96 96 ILE HG23 H 1 -0.034 0.020 . 1 . . . A 98 ILE HG23 . 19414 1 84 . 1 1 96 96 ILE CG2 C 13 15.500 0.200 . 1 . . . A 98 ILE CG2 . 19414 1 85 . 1 1 103 103 LEU HD11 H 1 0.187 0.020 . 1 . . . A 105 LEU HD11 . 19414 1 86 . 1 1 103 103 LEU HD12 H 1 0.187 0.020 . 1 . . . A 105 LEU HD12 . 19414 1 87 . 1 1 103 103 LEU HD13 H 1 0.187 0.020 . 1 . . . A 105 LEU HD13 . 19414 1 88 . 1 1 103 103 LEU HD21 H 1 0.347 0.020 . 1 . . . A 105 LEU HD21 . 19414 1 89 . 1 1 103 103 LEU HD22 H 1 0.347 0.020 . 1 . . . A 105 LEU HD22 . 19414 1 90 . 1 1 103 103 LEU HD23 H 1 0.347 0.020 . 1 . . . A 105 LEU HD23 . 19414 1 91 . 1 1 103 103 LEU CD1 C 13 26.198 0.200 . 1 . . . A 105 LEU CD1 . 19414 1 92 . 1 1 103 103 LEU CD2 C 13 22.518 0.200 . 1 . . . A 105 LEU CD2 . 19414 1 93 . 1 1 109 109 MET HE1 H 1 2.100 0.020 . 1 . . . A 111 MET HE1 . 19414 1 94 . 1 1 109 109 MET HE2 H 1 2.100 0.020 . 1 . . . A 111 MET HE2 . 19414 1 95 . 1 1 109 109 MET HE3 H 1 2.100 0.020 . 1 . . . A 111 MET HE3 . 19414 1 96 . 1 1 109 109 MET CE C 13 19.388 0.200 . 1 . . . A 111 MET CE . 19414 1 97 . 1 1 113 113 LEU HD11 H 1 0.020 0.020 . 1 . . . A 115 LEU HD11 . 19414 1 98 . 1 1 113 113 LEU HD12 H 1 0.020 0.020 . 1 . . . A 115 LEU HD12 . 19414 1 99 . 1 1 113 113 LEU HD13 H 1 0.020 0.020 . 1 . . . A 115 LEU HD13 . 19414 1 100 . 1 1 113 113 LEU CD1 C 13 26.472 0.200 . 1 . . . A 115 LEU CD1 . 19414 1 101 . 1 1 118 118 VAL HG11 H 1 0.762 0.020 . 1 . . . A 120 VAL HG11 . 19414 1 102 . 1 1 118 118 VAL HG12 H 1 0.762 0.020 . 1 . . . A 120 VAL HG12 . 19414 1 103 . 1 1 118 118 VAL HG13 H 1 0.762 0.020 . 1 . . . A 120 VAL HG13 . 19414 1 104 . 1 1 118 118 VAL HG21 H 1 0.716 0.020 . 1 . . . A 120 VAL HG21 . 19414 1 105 . 1 1 118 118 VAL HG22 H 1 0.716 0.020 . 1 . . . A 120 VAL HG22 . 19414 1 106 . 1 1 118 118 VAL HG23 H 1 0.716 0.020 . 1 . . . A 120 VAL HG23 . 19414 1 107 . 1 1 118 118 VAL CG1 C 13 20.994 0.200 . 1 . . . A 120 VAL CG1 . 19414 1 108 . 1 1 118 118 VAL CG2 C 13 21.688 0.200 . 1 . . . A 120 VAL CG2 . 19414 1 109 . 1 1 136 136 MET HE1 H 1 2.127 0.020 . 1 . . . A 138 MET HE1 . 19414 1 110 . 1 1 136 136 MET HE2 H 1 2.127 0.020 . 1 . . . A 138 MET HE2 . 19414 1 111 . 1 1 136 136 MET HE3 H 1 2.127 0.020 . 1 . . . A 138 MET HE3 . 19414 1 112 . 1 1 136 136 MET CE C 13 17.721 0.200 . 1 . . . A 138 MET CE . 19414 1 113 . 1 1 142 142 LEU HD11 H 1 0.426 0.020 . 1 . . . A 144 LEU HD11 . 19414 1 114 . 1 1 142 142 LEU HD12 H 1 0.426 0.020 . 1 . . . A 144 LEU HD12 . 19414 1 115 . 1 1 142 142 LEU HD13 H 1 0.426 0.020 . 1 . . . A 144 LEU HD13 . 19414 1 116 . 1 1 142 142 LEU HD21 H 1 0.404 0.020 . 1 . . . A 144 LEU HD21 . 19414 1 117 . 1 1 142 142 LEU HD22 H 1 0.404 0.020 . 1 . . . A 144 LEU HD22 . 19414 1 118 . 1 1 142 142 LEU HD23 H 1 0.404 0.020 . 1 . . . A 144 LEU HD23 . 19414 1 119 . 1 1 142 142 LEU CD1 C 13 26.109 0.200 . 1 . . . A 144 LEU CD1 . 19414 1 120 . 1 1 142 142 LEU CD2 C 13 21.813 0.200 . 1 . . . A 144 LEU CD2 . 19414 1 121 . 1 1 144 144 MET HE1 H 1 2.053 0.020 . 1 . . . A 146 MET HE1 . 19414 1 122 . 1 1 144 144 MET HE2 H 1 2.053 0.020 . 1 . . . A 146 MET HE2 . 19414 1 123 . 1 1 144 144 MET HE3 H 1 2.053 0.020 . 1 . . . A 146 MET HE3 . 19414 1 124 . 1 1 144 144 MET CE C 13 16.567 0.200 . 1 . . . A 146 MET CE . 19414 1 125 . 1 1 145 145 ALA HB1 H 1 1.329 0.020 . 1 . . . A 147 ALA HB1 . 19414 1 126 . 1 1 145 145 ALA HB2 H 1 1.329 0.020 . 1 . . . A 147 ALA HB2 . 19414 1 127 . 1 1 145 145 ALA HB3 H 1 1.329 0.020 . 1 . . . A 147 ALA HB3 . 19414 1 128 . 1 1 145 145 ALA CB C 13 17.951 0.200 . 1 . . . A 147 ALA CB . 19414 1 129 . 1 1 155 155 VAL HG11 H 1 0.407 0.020 . 1 . . . A 157 VAL HG11 . 19414 1 130 . 1 1 155 155 VAL HG12 H 1 0.407 0.020 . 1 . . . A 157 VAL HG12 . 19414 1 131 . 1 1 155 155 VAL HG13 H 1 0.407 0.020 . 1 . . . A 157 VAL HG13 . 19414 1 132 . 1 1 155 155 VAL HG21 H 1 0.131 0.020 . 1 . . . A 157 VAL HG21 . 19414 1 133 . 1 1 155 155 VAL HG22 H 1 0.131 0.020 . 1 . . . A 157 VAL HG22 . 19414 1 134 . 1 1 155 155 VAL HG23 H 1 0.131 0.020 . 1 . . . A 157 VAL HG23 . 19414 1 135 . 1 1 155 155 VAL CG1 C 13 20.031 0.200 . 1 . . . A 157 VAL CG1 . 19414 1 136 . 1 1 155 155 VAL CG2 C 13 19.400 0.200 . 1 . . . A 157 VAL CG2 . 19414 1 137 . 1 1 156 156 VAL HG11 H 1 1.047 0.020 . 1 . . . A 158 VAL HG11 . 19414 1 138 . 1 1 156 156 VAL HG12 H 1 1.047 0.020 . 1 . . . A 158 VAL HG12 . 19414 1 139 . 1 1 156 156 VAL HG13 H 1 1.047 0.020 . 1 . . . A 158 VAL HG13 . 19414 1 140 . 1 1 156 156 VAL HG21 H 1 1.393 0.020 . 1 . . . A 158 VAL HG21 . 19414 1 141 . 1 1 156 156 VAL HG22 H 1 1.393 0.020 . 1 . . . A 158 VAL HG22 . 19414 1 142 . 1 1 156 156 VAL HG23 H 1 1.393 0.020 . 1 . . . A 158 VAL HG23 . 19414 1 143 . 1 1 156 156 VAL CG1 C 13 20.335 0.200 . 1 . . . A 158 VAL CG1 . 19414 1 144 . 1 1 156 156 VAL CG2 C 13 22.458 0.200 . 1 . . . A 158 VAL CG2 . 19414 1 145 . 1 1 164 164 ILE HG21 H 1 0.462 0.020 . 1 . . . A 166 ILE HG21 . 19414 1 146 . 1 1 164 164 ILE HG22 H 1 0.462 0.020 . 1 . . . A 166 ILE HG22 . 19414 1 147 . 1 1 164 164 ILE HG23 H 1 0.462 0.020 . 1 . . . A 166 ILE HG23 . 19414 1 148 . 1 1 164 164 ILE CG2 C 13 16.545 0.200 . 1 . . . A 166 ILE CG2 . 19414 1 149 . 1 1 167 167 ALA HB1 H 1 1.494 0.020 . 1 . . . A 169 ALA HB1 . 19414 1 150 . 1 1 167 167 ALA HB2 H 1 1.494 0.020 . 1 . . . A 169 ALA HB2 . 19414 1 151 . 1 1 167 167 ALA HB3 H 1 1.494 0.020 . 1 . . . A 169 ALA HB3 . 19414 1 152 . 1 1 167 167 ALA CB C 13 20.092 0.200 . 1 . . . A 169 ALA CB . 19414 1 153 . 1 1 174 174 LEU HD11 H 1 0.348 0.020 . 1 . . . A 176 LEU HD11 . 19414 1 154 . 1 1 174 174 LEU HD12 H 1 0.348 0.020 . 1 . . . A 176 LEU HD12 . 19414 1 155 . 1 1 174 174 LEU HD13 H 1 0.348 0.020 . 1 . . . A 176 LEU HD13 . 19414 1 156 . 1 1 174 174 LEU HD21 H 1 -0.478 0.020 . 1 . . . A 176 LEU HD21 . 19414 1 157 . 1 1 174 174 LEU HD22 H 1 -0.478 0.020 . 1 . . . A 176 LEU HD22 . 19414 1 158 . 1 1 174 174 LEU HD23 H 1 -0.478 0.020 . 1 . . . A 176 LEU HD23 . 19414 1 159 . 1 1 174 174 LEU CD1 C 13 25.601 0.200 . 1 . . . A 176 LEU CD1 . 19414 1 160 . 1 1 174 174 LEU CD2 C 13 20.001 0.200 . 1 . . . A 176 LEU CD2 . 19414 1 161 . 1 1 176 176 LEU HD11 H 1 -0.294 0.020 . 1 . . . A 178 LEU HD11 . 19414 1 162 . 1 1 176 176 LEU HD12 H 1 -0.294 0.020 . 1 . . . A 178 LEU HD12 . 19414 1 163 . 1 1 176 176 LEU HD13 H 1 -0.294 0.020 . 1 . . . A 178 LEU HD13 . 19414 1 164 . 1 1 176 176 LEU CD1 C 13 20.856 0.200 . 1 . . . A 178 LEU CD1 . 19414 1 165 . 1 1 180 180 LEU HD11 H 1 -0.177 0.020 . 1 . . . A 182 LEU HD11 . 19414 1 166 . 1 1 180 180 LEU HD12 H 1 -0.177 0.020 . 1 . . . A 182 LEU HD12 . 19414 1 167 . 1 1 180 180 LEU HD13 H 1 -0.177 0.020 . 1 . . . A 182 LEU HD13 . 19414 1 168 . 1 1 180 180 LEU CD1 C 13 26.461 0.200 . 1 . . . A 182 LEU CD1 . 19414 1 169 . 2 2 1 1 1YO HAA H 1 2.371 0.020 . 1 . . . . 1 DRG HAA . 19414 1 170 . 2 2 1 1 1YO HAB H 1 2.371 0.020 . 1 . . . . 1 DRG HAB . 19414 1 171 . 2 2 1 1 1YO HAC H 1 2.371 0.020 . 1 . . . . 1 DRG HAC . 19414 1 172 . 2 2 1 1 1YO HAD H 1 7.192 0.020 . 4 . . . . 1 DRG HAD . 19414 1 173 . 2 2 1 1 1YO HAE H 1 7.138 0.020 . 4 . . . . 1 DRG HAE . 19414 1 174 . 2 2 1 1 1YO HAF H 1 7.028 0.020 . 1 . . . . 1 DRG HAF . 19414 1 175 . 2 2 1 1 1YO HAG H 1 7.192 0.020 . 4 . . . . 1 DRG HAG . 19414 1 176 . 2 2 1 1 1YO HAI H 1 4.284 0.020 . 2 . . . . 1 DRG HAI . 19414 1 177 . 2 2 1 1 1YO HAJ H 1 4.284 0.020 . 2 . . . . 1 DRG HAJ . 19414 1 stop_ save_