data_25092 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25092 _Entry.Title ; truncated EcMazE-DNA complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-07-15 _Entry.Accession_date 2014-07-15 _Entry.Last_release_date 2015-02-02 _Entry.Original_release_date 2015-02-02 _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 Valentina Zorzini . . . 25092 2 Lieven Buts . . . 25092 3 Remy Loris . . . 25092 4 Nico 'van Nuland' . . . 25092 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 'not applicable' 'not applicable' . 25092 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID MazE . 25092 antitoxin . 25092 'DNA-binding domain' . 25092 'protein-DNA complex' . 25092 transcription . 25092 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25092 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 65 25092 '15N chemical shifts' 61 25092 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 . . 2015-02-02 2014-07-15 original author . 25092 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2mrn 'truncated EcMazE' 25092 BMRB 25086 'truncated EcMazE' 25092 PDB 1mvf 'X-ray full-length EcMazE' 25092 PDB 2mru 'BMRB Entry Tracking System' 25092 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25092 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25564525 _Citation.Full_citation . _Citation.Title 'Escherichia coli antitoxin MazE as transcription factor: insights into MazE-DNA binding' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nucleic Acids Res.' _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 2 _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 1241 _Citation.Page_last 1256 _Citation.Year 2015 _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 Valentina Zorzini . . . 25092 1 2 Lieven Buts . . . 25092 1 3 Evelyne Schrank . . . 25092 1 4 Yann Sterckx . GJ . 25092 1 5 Michal Respondek . . . 25092 1 6 Hanna Engelberg-Kulka . . . 25092 1 7 Remy Loris . . . 25092 1 8 Klaus Zangger . . . 25092 1 9 Nico 'van Nuland' . AJ . 25092 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25092 _Assembly.ID 1 _Assembly.Name 'MazE-DNA binding' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _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 entity_1_1 1 $entity_1 A . yes native no no . . . 25092 1 2 entity_1_2 1 $entity_1 B . yes native no no . . . 25092 1 3 'DNA (5'-D(*CP*GP*TP*GP*AP*TP*AP*TP*AP*TP*AP*GP*TP*GP*C)-3')' 2 $DNA_(5'-D(*CP*GP*TP*GP*AP*TP*AP*TP*AP*TP*AP*GP*TP*GP*C)-3') C . no native no no . . . 25092 1 4 'DNA (5'-D(P*GP*CP*AP*CP*TP*AP*TP*AP*TP*AP*TP*CP*AP*CP*G)-3')' 3 $DNA_(5'-D(P*GP*CP*AP*CP*TP*AP*TP*AP*TP*AP*TP*CP*AP*CP*G)-3') D . no native no no . . . 25092 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 25092 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A,B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; NHKVHHHHHHMSDDDDKGIH SSVKRWGNSPAVRIPATLMQ ALNLNIDDEVKIDLVDGKLI IEPVRKE ; _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 67 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 5558.510 _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 25086 . truncEcMazE . . . . . 100.00 67 100.00 100.00 1.56e-38 . . . . 25092 1 2 no BMRB 25093 . full_EcMazE_free . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 3 no BMRB 25094 . full_EcMazE-DNA . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 4 no PDB 1MVF . "Maze Addiction Antidote" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 5 no PDB 1UB4 . "Crystal Structure Of Mazef Complex" . . . . . 73.13 85 100.00 100.00 1.54e-24 . . . . 25092 1 6 no PDB 2MRN . "Structure Of Truncated Ecmaze" . . . . . 100.00 67 100.00 100.00 1.56e-38 . . . . 25092 1 7 no PDB 2MRU . "Structure Of Truncated Ecmaze-dna Complex" . . . . . 100.00 67 100.00 100.00 1.56e-38 . . . . 25092 1 8 no DBJ BAA41177 . "ChpAI [Escherichia coli]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 9 no DBJ BAB37066 . "suppressor of ChpA inhibitory function [Escherichia coli O157:H7 str. Sakai]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 10 no DBJ BAE76857 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K12 substr. W3110]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 11 no DBJ BAG78565 . "suppressor of inhibitor protein [Escherichia coli SE11]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 12 no DBJ BAI27044 . "antitoxin ChpR of the ChpA-ChpR toxin-antitoxin system [Escherichia coli O26:H11 str. 11368]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 13 no EMBL CAP77216 . "PemI-like protein 1 [Escherichia coli LF82]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 14 no EMBL CAQ33107 . "MazE antitoxin of the MazF-MazE toxin-antitoxin system, subunit of MazE-MazF complex [Escherichia coli BL21(DE3)]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 15 no EMBL CAQ87849 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia fergusonii ATCC 35469]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 16 no EMBL CAQ99711 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli IAI1]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 17 no EMBL CAR04293 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli S88]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 18 no GB AAA03238 . "homologous to plasmid R100 pemI gene [Escherichia coli]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 19 no GB AAA69293 . "pemI-like protein 1 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 20 no GB AAC75825 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 21 no GB AAG57896 . "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Escherichia coli O157:H7 str. EDL933]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 22 no GB AAZ89539 . "suppressor of inhibitory function of ChpA, PemI-like, autoregulated [Shigella sonnei Ss046]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 23 no REF NP_311670 . "antitoxin MazE [Escherichia coli O157:H7 str. Sakai]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 24 no REF NP_417263 . "antitoxin of the ChpA-ChpR toxin-antitoxin system [Escherichia coli str. K-12 substr. MG1655]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 25 no REF WP_000581935 . "antitoxin MazE [Escherichia coli]" . . . . . 73.13 82 97.96 97.96 1.13e-23 . . . . 25092 1 26 no REF WP_000581936 . "antitoxin MazE [Escherichia coli]" . . . . . 73.13 82 100.00 100.00 1.07e-24 . . . . 25092 1 27 no REF WP_000581937 . "MULTISPECIES: antitoxin MazE [Proteobacteria]" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 28 no SP P0AE72 . "RecName: Full=Antitoxin MazE" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 1 29 no SP P0AE73 . "RecName: Full=Antitoxin MazE" . . . . . 73.13 82 100.00 100.00 8.88e-25 . . . . 25092 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 -16 ASN . 25092 1 2 -15 HIS . 25092 1 3 -14 LYS . 25092 1 4 -13 VAL . 25092 1 5 -12 HIS . 25092 1 6 -11 HIS . 25092 1 7 -10 HIS . 25092 1 8 -9 HIS . 25092 1 9 -8 HIS . 25092 1 10 -7 HIS . 25092 1 11 -6 MET . 25092 1 12 -5 SER . 25092 1 13 -4 ASP . 25092 1 14 -3 ASP . 25092 1 15 -2 ASP . 25092 1 16 -1 ASP . 25092 1 17 0 LYS . 25092 1 18 1 GLY . 25092 1 19 2 ILE . 25092 1 20 3 HIS . 25092 1 21 4 SER . 25092 1 22 5 SER . 25092 1 23 6 VAL . 25092 1 24 7 LYS . 25092 1 25 8 ARG . 25092 1 26 9 TRP . 25092 1 27 10 GLY . 25092 1 28 11 ASN . 25092 1 29 12 SER . 25092 1 30 13 PRO . 25092 1 31 14 ALA . 25092 1 32 15 VAL . 25092 1 33 16 ARG . 25092 1 34 17 ILE . 25092 1 35 18 PRO . 25092 1 36 19 ALA . 25092 1 37 20 THR . 25092 1 38 21 LEU . 25092 1 39 22 MET . 25092 1 40 23 GLN . 25092 1 41 24 ALA . 25092 1 42 25 LEU . 25092 1 43 26 ASN . 25092 1 44 27 LEU . 25092 1 45 28 ASN . 25092 1 46 29 ILE . 25092 1 47 30 ASP . 25092 1 48 31 ASP . 25092 1 49 32 GLU . 25092 1 50 33 VAL . 25092 1 51 34 LYS . 25092 1 52 35 ILE . 25092 1 53 36 ASP . 25092 1 54 37 LEU . 25092 1 55 38 VAL . 25092 1 56 39 ASP . 25092 1 57 40 GLY . 25092 1 58 41 LYS . 25092 1 59 42 LEU . 25092 1 60 43 ILE . 25092 1 61 44 ILE . 25092 1 62 45 GLU . 25092 1 63 46 PRO . 25092 1 64 47 VAL . 25092 1 65 48 ARG . 25092 1 66 49 LYS . 25092 1 67 50 GLU . 25092 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 . ASN 1 1 25092 1 . HIS 2 2 25092 1 . LYS 3 3 25092 1 . VAL 4 4 25092 1 . HIS 5 5 25092 1 . HIS 6 6 25092 1 . HIS 7 7 25092 1 . HIS 8 8 25092 1 . HIS 9 9 25092 1 . HIS 10 10 25092 1 . MET 11 11 25092 1 . SER 12 12 25092 1 . ASP 13 13 25092 1 . ASP 14 14 25092 1 . ASP 15 15 25092 1 . ASP 16 16 25092 1 . LYS 17 17 25092 1 . GLY 18 18 25092 1 . ILE 19 19 25092 1 . HIS 20 20 25092 1 . SER 21 21 25092 1 . SER 22 22 25092 1 . VAL 23 23 25092 1 . LYS 24 24 25092 1 . ARG 25 25 25092 1 . TRP 26 26 25092 1 . GLY 27 27 25092 1 . ASN 28 28 25092 1 . SER 29 29 25092 1 . PRO 30 30 25092 1 . ALA 31 31 25092 1 . VAL 32 32 25092 1 . ARG 33 33 25092 1 . ILE 34 34 25092 1 . PRO 35 35 25092 1 . ALA 36 36 25092 1 . THR 37 37 25092 1 . LEU 38 38 25092 1 . MET 39 39 25092 1 . GLN 40 40 25092 1 . ALA 41 41 25092 1 . LEU 42 42 25092 1 . ASN 43 43 25092 1 . LEU 44 44 25092 1 . ASN 45 45 25092 1 . ILE 46 46 25092 1 . ASP 47 47 25092 1 . ASP 48 48 25092 1 . GLU 49 49 25092 1 . VAL 50 50 25092 1 . LYS 51 51 25092 1 . ILE 52 52 25092 1 . ASP 53 53 25092 1 . LEU 54 54 25092 1 . VAL 55 55 25092 1 . ASP 56 56 25092 1 . GLY 57 57 25092 1 . LYS 58 58 25092 1 . LEU 59 59 25092 1 . ILE 60 60 25092 1 . ILE 61 61 25092 1 . GLU 62 62 25092 1 . PRO 63 63 25092 1 . VAL 64 64 25092 1 . ARG 65 65 25092 1 . LYS 66 66 25092 1 . GLU 67 67 25092 1 stop_ save_ save_DNA_(5'-D(*CP*GP*TP*GP*AP*TP*AP*TP*AP*TP*AP*GP*TP*GP*C)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*CP*GP*TP*GP*AP*TP*AP*TP*AP*TP*AP*GP*TP*GP*C)-3') _Entity.Entry_ID 25092 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*CP*GP*TP*GP*AP*TP*AP*TP*AP*TP*AP*GP*TP*GP*C)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID X _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code CGTGATATATAGTGC _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'NOT PRESENT' _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4624.059 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 DC . 25092 2 2 2 DG . 25092 2 3 3 DT . 25092 2 4 4 DG . 25092 2 5 5 DA . 25092 2 6 6 DT . 25092 2 7 7 DA . 25092 2 8 8 DT . 25092 2 9 9 DA . 25092 2 10 10 DT . 25092 2 11 11 DA . 25092 2 12 12 DG . 25092 2 13 13 DT . 25092 2 14 14 DG . 25092 2 15 15 DC . 25092 2 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 . DC 1 1 25092 2 . DG 2 2 25092 2 . DT 3 3 25092 2 . DG 4 4 25092 2 . DA 5 5 25092 2 . DT 6 6 25092 2 . DA 7 7 25092 2 . DT 8 8 25092 2 . DA 9 9 25092 2 . DT 10 10 25092 2 . DA 11 11 25092 2 . DG 12 12 25092 2 . DT 13 13 25092 2 . DG 14 14 25092 2 . DC 15 15 25092 2 stop_ save_ save_DNA_(5'-D(P*GP*CP*AP*CP*TP*AP*TP*AP*TP*AP*TP*CP*AP*CP*G)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(P*GP*CP*AP*CP*TP*AP*TP*AP*TP*AP*TP*CP*AP*CP*G)-3') _Entity.Entry_ID 25092 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(P*GP*CP*AP*CP*TP*AP*TP*AP*TP*AP*TP*CP*AP*CP*G)-3') _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID Y _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GCACTATATATCACG _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state . _Entity.Src_method syn _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4553.023 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 DG . 25092 3 2 2 DC . 25092 3 3 3 DA . 25092 3 4 4 DC . 25092 3 5 5 DT . 25092 3 6 6 DA . 25092 3 7 7 DT . 25092 3 8 8 DA . 25092 3 9 9 DT . 25092 3 10 10 DA . 25092 3 11 11 DT . 25092 3 12 12 DC . 25092 3 13 13 DA . 25092 3 14 14 DC . 25092 3 15 15 DG . 25092 3 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 . DG 1 1 25092 3 . DC 2 2 25092 3 . DA 3 3 25092 3 . DC 4 4 25092 3 . DT 5 5 25092 3 . DA 6 6 25092 3 . DT 7 7 25092 3 . DA 8 8 25092 3 . DT 9 9 25092 3 . DA 10 10 25092 3 . DT 11 11 25092 3 . DC 12 12 25092 3 . DA 13 13 25092 3 . DC 14 14 25092 3 . DG 15 15 25092 3 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 25092 _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_1 . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 25092 1 2 2 $DNA_(5'-D(*CP*GP*TP*GP*AP*TP*AP*TP*AP*TP*AP*GP*TP*GP*C)-3') . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 25092 1 3 3 $DNA_(5'-D(P*GP*CP*AP*CP*TP*AP*TP*AP*TP*AP*TP*CP*AP*CP*G)-3') . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 25092 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 25092 _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_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pQE30-mazE . . . . . . 25092 1 2 2 $DNA_(5'-D(*CP*GP*TP*GP*AP*TP*AP*TP*AP*TP*AP*GP*TP*GP*C)-3') . 'chemical synthesis' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 25092 1 3 3 $DNA_(5'-D(P*GP*CP*AP*CP*TP*AP*TP*AP*TP*AP*TP*CP*AP*CP*G)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25092 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25092 _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 entity_1 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . . 0.33 0.4 mM . . . . 25092 1 2 'DNA (5'-D(*CP*GP*TP*GP*AP*TP*AP*TP*AP*TP*AP*GP*TP*GP*C)-3')' 'natural abundance' . . 2 $DNA_(5'-D(*CP*GP*TP*GP*AP*TP*AP*TP*AP*TP*AP*GP*TP*GP*C)-3') . . . 0 0.4 mM . . . . 25092 1 3 'DNA (5'-D(P*GP*CP*AP*CP*TP*AP*TP*AP*TP*AP*TP*CP*AP*CP*G)-3')' 'natural abundance' . . 3 $DNA_(5'-D(P*GP*CP*AP*CP*TP*AP*TP*AP*TP*AP*TP*CP*AP*CP*G)-3') . . . 0 0.4 mM . . . . 25092 1 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 25092 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 25092 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25092 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 25092 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 25092 _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 temperature 298 . K 25092 1 pH 6.5 . pH 25092 1 pressure 1 . atm 25092 1 'ionic strength' 50 . mM 25092 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 25092 _Software.ID 1 _Software.Name CcpNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25092 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 25092 1 stop_ save_ save_Haddock _Software.Sf_category software _Software.Sf_framecode Haddock _Software.Entry_ID 25092 _Software.ID 2 _Software.Name Haddock _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Alexandre Bonvin' . . 25092 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25092 2 refinement 25092 2 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 25092 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model VNMRS _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25092 _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 Varian VNMRS . 600 . . . 25092 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 25092 _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 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25092 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 25092 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 25092 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25092 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 25092 _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' . . . 25092 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 1 1 ASN HD21 H 1 7.661 0.000 . 1 . . . . -16 Asn HD21 . 25092 1 2 . 1 1 1 1 ASN HD22 H 1 6.981 0.000 . 1 . . . . -16 Asn HD22 . 25092 1 3 . 1 1 1 1 ASN ND2 N 15 112.972 0.001 . 1 . . . . -16 Asn ND2 . 25092 1 4 . 1 1 3 3 LYS H H 1 8.443 0.000 . 1 . . . . -14 Lys H . 25092 1 5 . 1 1 3 3 LYS N N 15 122.627 0.000 . 1 . . . . -14 Lys N . 25092 1 6 . 1 1 4 4 VAL H H 1 8.163 0.000 . 1 . . . . -13 Val H . 25092 1 7 . 1 1 4 4 VAL N N 15 121.597 0.000 . 1 . . . . -13 Val N . 25092 1 8 . 1 1 5 5 HIS H H 1 8.574 0.000 . 1 . . . . -12 His H . 25092 1 9 . 1 1 5 5 HIS N N 15 123.067 0.000 . 1 . . . . -12 His N . 25092 1 10 . 1 1 11 11 MET H H 1 8.629 0.000 . 1 . . . . -6 Met H . 25092 1 11 . 1 1 11 11 MET N N 15 122.783 0.000 . 1 . . . . -6 Met N . 25092 1 12 . 1 1 12 12 SER H H 1 8.457 0.000 . 1 . . . . -5 Ser H . 25092 1 13 . 1 1 12 12 SER N N 15 116.739 0.000 . 1 . . . . -5 Ser N . 25092 1 14 . 1 1 13 13 ASP H H 1 8.439 0.000 . 1 . . . . -4 Asp H . 25092 1 15 . 1 1 13 13 ASP N N 15 122.175 0.000 . 1 . . . . -4 Asp N . 25092 1 16 . 1 1 14 14 ASP H H 1 8.217 0.000 . 1 . . . . -3 Asp H . 25092 1 17 . 1 1 14 14 ASP N N 15 119.766 0.000 . 1 . . . . -3 Asp N . 25092 1 18 . 1 1 15 15 ASP H H 1 8.199 0.000 . 1 . . . . -2 Asp H . 25092 1 19 . 1 1 15 15 ASP N N 15 120.048 0.000 . 1 . . . . -2 Asp N . 25092 1 20 . 1 1 16 16 ASP H H 1 8.220 0.000 . 1 . . . . -1 Asp H . 25092 1 21 . 1 1 16 16 ASP N N 15 120.110 0.000 . 1 . . . . -1 Asp N . 25092 1 22 . 1 1 17 17 LYS H H 1 8.288 0.000 . 1 . . . . 0 Lys H . 25092 1 23 . 1 1 17 17 LYS N N 15 121.485 0.000 . 1 . . . . 0 Lys N . 25092 1 24 . 1 1 18 18 GLY H H 1 8.358 0.000 . 1 . . . A 1 GLY H . 25092 1 25 . 1 1 18 18 GLY N N 15 109.058 0.000 . 1 . . . A 1 GLY N . 25092 1 26 . 1 1 19 19 ILE H H 1 8.707 0.000 . 1 . . . A 2 ILE H . 25092 1 27 . 1 1 19 19 ILE N N 15 121.346 0.000 . 1 . . . A 2 ILE N . 25092 1 28 . 1 1 20 20 HIS H H 1 9.080 0.000 . 1 . . . A 3 HIS H . 25092 1 29 . 1 1 20 20 HIS N N 15 125.254 0.000 . 1 . . . A 3 HIS N . 25092 1 30 . 1 1 21 21 SER H H 1 8.946 0.000 . 1 . . . A 4 SER H . 25092 1 31 . 1 1 21 21 SER N N 15 118.107 0.000 . 1 . . . A 4 SER N . 25092 1 32 . 1 1 22 22 SER H H 1 8.753 0.000 . 1 . . . A 5 SER H . 25092 1 33 . 1 1 22 22 SER N N 15 114.278 0.000 . 1 . . . A 5 SER N . 25092 1 34 . 1 1 23 23 VAL H H 1 8.270 0.000 . 1 . . . A 6 VAL H . 25092 1 35 . 1 1 23 23 VAL N N 15 120.995 0.000 . 1 . . . A 6 VAL N . 25092 1 36 . 1 1 24 24 LYS H H 1 9.202 0.000 . 1 . . . A 7 LYS H . 25092 1 37 . 1 1 24 24 LYS N N 15 128.801 0.000 . 1 . . . A 7 LYS N . 25092 1 38 . 1 1 25 25 ARG H H 1 8.446 0.000 . 1 . . . A 8 ARG H . 25092 1 39 . 1 1 25 25 ARG HE H 1 7.322 0.000 . 1 . . . A 8 ARG HE . 25092 1 40 . 1 1 25 25 ARG N N 15 120.582 0.000 . 1 . . . A 8 ARG N . 25092 1 41 . 1 1 25 25 ARG NE N 15 84.060 0.000 . 1 . . . A 8 ARG NE . 25092 1 42 . 1 1 26 26 TRP H H 1 8.969 0.000 . 1 . . . A 9 TRP H . 25092 1 43 . 1 1 26 26 TRP HE1 H 1 9.929 0.000 . 1 . . . A 9 TRP HE1 . 25092 1 44 . 1 1 26 26 TRP N N 15 131.711 0.000 . 1 . . . A 9 TRP N . 25092 1 45 . 1 1 26 26 TRP NE1 N 15 126.525 0.000 . 1 . . . A 9 TRP NE1 . 25092 1 46 . 1 1 28 28 ASN HD21 H 1 7.725 0.000 . 1 . . . A 11 ASN HD21 . 25092 1 47 . 1 1 28 28 ASN HD22 H 1 7.036 0.000 . 1 . . . A 11 ASN HD22 . 25092 1 48 . 1 1 28 28 ASN ND2 N 15 112.411 0.005 . 1 . . . A 11 ASN ND2 . 25092 1 49 . 1 1 31 31 ALA H H 1 9.341 0.000 . 1 . . . A 14 ALA H . 25092 1 50 . 1 1 31 31 ALA N N 15 124.141 0.000 . 1 . . . A 14 ALA N . 25092 1 51 . 1 1 32 32 VAL H H 1 8.516 0.000 . 1 . . . A 15 VAL H . 25092 1 52 . 1 1 32 32 VAL N N 15 115.416 0.000 . 1 . . . A 15 VAL N . 25092 1 53 . 1 1 34 34 ILE H H 1 8.069 0.000 . 1 . . . A 17 ILE H . 25092 1 54 . 1 1 34 34 ILE N N 15 122.124 0.000 . 1 . . . A 17 ILE N . 25092 1 55 . 1 1 36 36 ALA H H 1 9.513 0.000 . 1 . . . A 19 ALA H . 25092 1 56 . 1 1 36 36 ALA N N 15 130.051 0.000 . 1 . . . A 19 ALA N . 25092 1 57 . 1 1 37 37 THR H H 1 8.576 0.000 . 1 . . . A 20 THR H . 25092 1 58 . 1 1 37 37 THR N N 15 108.945 0.000 . 1 . . . A 20 THR N . 25092 1 59 . 1 1 38 38 LEU H H 1 7.105 0.000 . 1 . . . A 21 LEU H . 25092 1 60 . 1 1 38 38 LEU N N 15 121.150 0.000 . 1 . . . A 21 LEU N . 25092 1 61 . 1 1 39 39 MET H H 1 7.601 0.000 . 1 . . . A 22 MET H . 25092 1 62 . 1 1 39 39 MET N N 15 117.925 0.000 . 1 . . . A 22 MET N . 25092 1 63 . 1 1 40 40 GLN H H 1 7.997 0.000 . 1 . . . A 23 GLN H . 25092 1 64 . 1 1 40 40 GLN HE22 H 1 6.830 0.000 . 1 . . . A 23 GLN HE22 . 25092 1 65 . 1 1 40 40 GLN N N 15 116.324 0.000 . 1 . . . A 23 GLN N . 25092 1 66 . 1 1 40 40 GLN NE2 N 15 111.558 0.006 . 1 . . . A 23 GLN NE2 . 25092 1 67 . 1 1 41 41 ALA H H 1 7.711 0.000 . 1 . . . A 24 ALA H . 25092 1 68 . 1 1 41 41 ALA N N 15 122.090 0.000 . 1 . . . A 24 ALA N . 25092 1 69 . 1 1 42 42 LEU H H 1 7.493 0.000 . 1 . . . A 25 LEU H . 25092 1 70 . 1 1 42 42 LEU N N 15 115.349 0.000 . 1 . . . A 25 LEU N . 25092 1 71 . 1 1 43 43 ASN H H 1 7.967 0.000 . 1 . . . A 26 ASN H . 25092 1 72 . 1 1 43 43 ASN HD21 H 1 6.775 0.000 . 1 . . . A 26 ASN HD21 . 25092 1 73 . 1 1 43 43 ASN HD22 H 1 7.518 0.000 . 1 . . . A 26 ASN HD22 . 25092 1 74 . 1 1 43 43 ASN N N 15 118.502 0.000 . 1 . . . A 26 ASN N . 25092 1 75 . 1 1 43 43 ASN ND2 N 15 111.989 0.001 . 1 . . . A 26 ASN ND2 . 25092 1 76 . 1 1 44 44 LEU H H 1 8.216 0.000 . 1 . . . A 27 LEU H . 25092 1 77 . 1 1 44 44 LEU N N 15 119.031 0.000 . 1 . . . A 27 LEU N . 25092 1 78 . 1 1 45 45 ASN H H 1 8.767 0.000 . 1 . . . A 28 ASN H . 25092 1 79 . 1 1 45 45 ASN HD21 H 1 6.831 0.000 . 1 . . . A 28 ASN HD21 . 25092 1 80 . 1 1 45 45 ASN HD22 H 1 8.038 0.000 . 1 . . . A 28 ASN HD22 . 25092 1 81 . 1 1 45 45 ASN N N 15 120.652 0.000 . 1 . . . A 28 ASN N . 25092 1 82 . 1 1 45 45 ASN ND2 N 15 116.253 0.007 . 1 . . . A 28 ASN ND2 . 25092 1 83 . 1 1 46 46 ILE H H 1 8.518 0.000 . 1 . . . A 29 ILE H . 25092 1 84 . 1 1 46 46 ILE N N 15 120.521 0.000 . 1 . . . A 29 ILE N . 25092 1 85 . 1 1 47 47 ASP H H 1 9.108 0.000 . 1 . . . A 30 ASP H . 25092 1 86 . 1 1 47 47 ASP N N 15 121.678 0.000 . 1 . . . A 30 ASP N . 25092 1 87 . 1 1 48 48 ASP H H 1 8.091 0.000 . 1 . . . A 31 ASP H . 25092 1 88 . 1 1 48 48 ASP N N 15 121.847 0.000 . 1 . . . A 31 ASP N . 25092 1 89 . 1 1 49 49 GLU H H 1 8.664 0.000 . 1 . . . A 32 GLU H . 25092 1 90 . 1 1 49 49 GLU N N 15 121.021 0.000 . 1 . . . A 32 GLU N . 25092 1 91 . 1 1 50 50 VAL H H 1 8.483 0.000 . 1 . . . A 33 VAL H . 25092 1 92 . 1 1 50 50 VAL N N 15 115.250 0.000 . 1 . . . A 33 VAL N . 25092 1 93 . 1 1 51 51 LYS H H 1 8.962 0.000 . 1 . . . A 34 LYS H . 25092 1 94 . 1 1 51 51 LYS N N 15 122.218 0.000 . 1 . . . A 34 LYS N . 25092 1 95 . 1 1 52 52 ILE H H 1 8.821 0.000 . 1 . . . A 35 ILE H . 25092 1 96 . 1 1 52 52 ILE N N 15 124.281 0.000 . 1 . . . A 35 ILE N . 25092 1 97 . 1 1 53 53 ASP H H 1 9.002 0.000 . 1 . . . A 36 ASP H . 25092 1 98 . 1 1 53 53 ASP N N 15 126.160 0.000 . 1 . . . A 36 ASP N . 25092 1 99 . 1 1 54 54 LEU H H 1 8.642 0.000 . 1 . . . A 37 LEU H . 25092 1 100 . 1 1 54 54 LEU N N 15 123.524 0.000 . 1 . . . A 37 LEU N . 25092 1 101 . 1 1 55 55 VAL H H 1 8.773 0.000 . 1 . . . A 38 VAL H . 25092 1 102 . 1 1 55 55 VAL N N 15 126.792 0.000 . 1 . . . A 38 VAL N . 25092 1 103 . 1 1 56 56 ASP H H 1 9.168 0.000 . 1 . . . A 39 ASP H . 25092 1 104 . 1 1 56 56 ASP N N 15 127.349 0.000 . 1 . . . A 39 ASP N . 25092 1 105 . 1 1 57 57 GLY H H 1 8.431 0.000 . 1 . . . A 40 GLY H . 25092 1 106 . 1 1 57 57 GLY N N 15 103.109 0.000 . 1 . . . A 40 GLY N . 25092 1 107 . 1 1 58 58 LYS H H 1 7.687 0.000 . 1 . . . A 41 LYS H . 25092 1 108 . 1 1 58 58 LYS N N 15 117.131 0.000 . 1 . . . A 41 LYS N . 25092 1 109 . 1 1 59 59 LEU H H 1 8.598 0.000 . 1 . . . A 42 LEU H . 25092 1 110 . 1 1 59 59 LEU N N 15 119.995 0.000 . 1 . . . A 42 LEU N . 25092 1 111 . 1 1 60 60 ILE H H 1 9.096 0.000 . 1 . . . A 43 ILE H . 25092 1 112 . 1 1 60 60 ILE N N 15 123.912 0.000 . 1 . . . A 43 ILE N . 25092 1 113 . 1 1 61 61 ILE H H 1 9.445 0.000 . 1 . . . A 44 ILE H . 25092 1 114 . 1 1 61 61 ILE N N 15 126.851 0.000 . 1 . . . A 44 ILE N . 25092 1 115 . 1 1 62 62 GLU H H 1 8.975 0.000 . 1 . . . A 45 GLU H . 25092 1 116 . 1 1 62 62 GLU N N 15 127.013 0.000 . 1 . . . A 45 GLU N . 25092 1 117 . 1 1 64 64 VAL H H 1 7.924 0.000 . 1 . . . A 47 VAL H . 25092 1 118 . 1 1 64 64 VAL N N 15 124.329 0.000 . 1 . . . A 47 VAL N . 25092 1 119 . 1 1 65 65 ARG H H 1 8.675 0.000 . 1 . . . A 48 ARG H . 25092 1 120 . 1 1 65 65 ARG HE H 1 7.286 0.000 . 1 . . . A 48 ARG HE . 25092 1 121 . 1 1 65 65 ARG N N 15 126.777 0.000 . 1 . . . A 48 ARG N . 25092 1 122 . 1 1 65 65 ARG NE N 15 85.000 0.000 . 1 . . . A 48 ARG NE . 25092 1 123 . 1 1 66 66 LYS H H 1 8.574 0.000 . 1 . . . A 49 LYS H . 25092 1 124 . 1 1 66 66 LYS N N 15 124.091 0.000 . 1 . . . A 49 LYS N . 25092 1 125 . 1 1 67 67 GLU H H 1 8.024 0.000 . 1 . . . A 50 GLU H . 25092 1 126 . 1 1 67 67 GLU N N 15 127.081 0.000 . 1 . . . A 50 GLU N . 25092 1 stop_ save_