data_19594 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19594 _Entry.Title ; Solution structure of a G-quadruplex bound to the bisquinolinium compound Phen-DC3 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-11-01 _Entry.Accession_date 2013-11-01 _Entry.Last_release_date . _Entry.Original_release_date . _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 'Wan Jun' Chung . . . 19594 2 Brahim Heddi . . . 19594 3 Florian Hamon . . . 19594 4 Marie-Paule Teulade-Fichou . . . 19594 5 'Anh Tuan' Phan . . . 19594 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' . 19594 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID bisquinolinium . 19594 'c-MYC promoter' . 19594 ligand . 19594 NMR . 19594 Phen-DC3 . 19594 quadruplex . 19594 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19594 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 194 19594 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 2 . . 2014-01-31 2013-11-01 update BMRB 'update entry citation' 19594 1 . . 2014-01-21 2013-11-01 original author 'original release' 19594 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MGN 'BMRB Entry Tracking System' 19594 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19594 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24356977 _Citation.Full_citation . _Citation.Title 'Solution Structure of a G-quadruplex Bound to the Bisquinolinium Compound Phen-DC3.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 53 _Citation.Journal_issue 4 _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 999 _Citation.Page_last 1002 _Citation.Year 2014 _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 'Wan Jun' Chung . . . 19594 1 2 Brahim Heddi . . . 19594 1 3 Florian Hamon . . . 19594 1 4 Marie-Paule Teulade-Fichou . . . 19594 1 5 'Anh Tuan' Phan . . . 19594 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19594 _Assembly.ID 1 _Assembly.Name 'G-quadruplex bound to the bisquinolinium compound Phen-DC3' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _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 'DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*G)-3')' 1 $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') A . yes native no no . . . 19594 1 2 PQ3 2 $entity_PQ3 B . yes native no no . . . 19594 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') _Entity.Entry_ID 19594 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*G)-3')' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; TGAGGGTGGTGAGGGTGGGG AAGG ; _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 24 _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 7691.996 _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 . DT . 19594 1 2 . DG . 19594 1 3 . DA . 19594 1 4 . DG . 19594 1 5 . DG . 19594 1 6 . DG . 19594 1 7 . DT . 19594 1 8 . DG . 19594 1 9 . DG . 19594 1 10 . DT . 19594 1 11 . DG . 19594 1 12 . DA . 19594 1 13 . DG . 19594 1 14 . DG . 19594 1 15 . DG . 19594 1 16 . DT . 19594 1 17 . DG . 19594 1 18 . DG . 19594 1 19 . DG . 19594 1 20 . DG . 19594 1 21 . DA . 19594 1 22 . DA . 19594 1 23 . DG . 19594 1 24 . DG . 19594 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 . DT 1 1 19594 1 . DG 2 2 19594 1 . DA 3 3 19594 1 . DG 4 4 19594 1 . DG 5 5 19594 1 . DG 6 6 19594 1 . DT 7 7 19594 1 . DG 8 8 19594 1 . DG 9 9 19594 1 . DT 10 10 19594 1 . DG 11 11 19594 1 . DA 12 12 19594 1 . DG 13 13 19594 1 . DG 14 14 19594 1 . DG 15 15 19594 1 . DT 16 16 19594 1 . DG 17 17 19594 1 . DG 18 18 19594 1 . DG 19 19 19594 1 . DG 20 20 19594 1 . DA 21 21 19594 1 . DA 22 22 19594 1 . DG 23 23 19594 1 . DG 24 24 19594 1 stop_ save_ save_entity_PQ3 _Entity.Sf_category entity _Entity.Sf_framecode entity_PQ3 _Entity.Entry_ID 19594 _Entity.ID 2 _Entity.BMRB_code PQ3 _Entity.Name entity_PQ3 _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 PQ3 _Entity.Nonpolymer_comp_label $chem_comp_PQ3 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 550.609 _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 N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide BMRB 19594 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide BMRB 19594 2 PQ3 'Three letter code' 19594 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 PQ3 $chem_comp_PQ3 19594 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 PQ3 C1 19594 2 2 1 PQ3 C1' 19594 2 3 1 PQ3 C10 19594 2 4 1 PQ3 C10' 19594 2 5 1 PQ3 C11 19594 2 6 1 PQ3 C11' 19594 2 7 1 PQ3 C12 19594 2 8 1 PQ3 C12' 19594 2 9 1 PQ3 C13 19594 2 10 1 PQ3 C13' 19594 2 11 1 PQ3 C14 19594 2 12 1 PQ3 C14' 19594 2 13 1 PQ3 C15 19594 2 14 1 PQ3 C15' 19594 2 15 1 PQ3 C16 19594 2 16 1 PQ3 C16' 19594 2 17 1 PQ3 C17 19594 2 18 1 PQ3 C17' 19594 2 19 1 PQ3 C2 19594 2 20 1 PQ3 C2' 19594 2 21 1 PQ3 C3 19594 2 22 1 PQ3 C3' 19594 2 23 1 PQ3 C4 19594 2 24 1 PQ3 C4' 19594 2 25 1 PQ3 C5 19594 2 26 1 PQ3 C5' 19594 2 27 1 PQ3 C6 19594 2 28 1 PQ3 C6' 19594 2 29 1 PQ3 C7 19594 2 30 1 PQ3 C7' 19594 2 31 1 PQ3 C8 19594 2 32 1 PQ3 C8' 19594 2 33 1 PQ3 C9 19594 2 34 1 PQ3 C9' 19594 2 35 1 PQ3 HA 19594 2 36 1 PQ3 HA' 19594 2 37 1 PQ3 HB 19594 2 38 1 PQ3 HB' 19594 2 39 1 PQ3 HC 19594 2 40 1 PQ3 HC' 19594 2 41 1 PQ3 HD 19594 2 42 1 PQ3 HD' 19594 2 43 1 PQ3 HE 19594 2 44 1 PQ3 HE' 19594 2 45 1 PQ3 HF 19594 2 46 1 PQ3 HF' 19594 2 47 1 PQ3 HG 19594 2 48 1 PQ3 HG' 19594 2 49 1 PQ3 HH 19594 2 50 1 PQ3 HH' 19594 2 51 1 PQ3 HI1 19594 2 52 1 PQ3 HI1' 19594 2 53 1 PQ3 HI2 19594 2 54 1 PQ3 HI2' 19594 2 55 1 PQ3 HI3 19594 2 56 1 PQ3 HI3' 19594 2 57 1 PQ3 HJ 19594 2 58 1 PQ3 HJ' 19594 2 59 1 PQ3 HK 19594 2 60 1 PQ3 HK' 19594 2 61 1 PQ3 N1 19594 2 62 1 PQ3 N1' 19594 2 63 1 PQ3 N2 19594 2 64 1 PQ3 N2' 19594 2 65 1 PQ3 N3 19594 2 66 1 PQ3 N3' 19594 2 67 1 PQ3 O1 19594 2 68 1 PQ3 O1' 19594 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 19594 _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 $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19594 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 19594 _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 $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19594 1 2 2 $entity_PQ3 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19594 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PQ3 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PQ3 _Chem_comp.Entry_ID 19594 _Chem_comp.ID PQ3 _Chem_comp.Provenance PDB _Chem_comp.Name N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code PQ3 _Chem_comp.PDB_code PQ3 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2013-11-14 _Chem_comp.Modified_date 2013-11-14 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code PQ3 _Chem_comp.Number_atoms_all 68 _Chem_comp.Number_atoms_nh 42 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C34H26N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3,(H,35,41)(H,36,42) _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 Phen-DC3 _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H26 N6 O2' _Chem_comp.Formula_weight 550.609 _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 yes _Chem_comp.Model_coordinates_db_code 2MGN _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 C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C SMILES 'OpenEye OEToolkits' 1.7.6 19594 PQ3 C[N]1=CC(=Cc2c1cccc2)NC(=O)c3ccc4ccc5ccc(nc5c4n3)C(=O)NC6=Cc7ccccc7[N](=C6)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 19594 PQ3 Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17 SMILES CACTVS 3.385 19594 PQ3 Cn1cc(NC(=O)c2ccc3ccc4ccc(nc4c3n2)C(=O)Nc5cc6ccccc6n(C)c5)cc7ccccc17 SMILES_CANONICAL CACTVS 3.385 19594 PQ3 InChI=1S/C34H26N6O2/c1-39-19-25(17-23-7-3-5-9-29(23)39)35-33(41)27-15-13-21-11-12-22-14-16-28(38-32(22)31(21)37-27)34(42)36-26-18-24-8-4-6-10-30(24)40(2)20-26/h3-20H,1-2H3,(H,35,41)(H,36,42) InChI InChI 1.03 19594 PQ3 TXHVLDXCHPTTDG-UHFFFAOYSA-N InChIKey InChI 1.03 19594 PQ3 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 N2,N9-bis(1-methylquinolin-3-yl)-1,10-phenanthroline-2,9-dicarboxamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 19594 PQ3 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 C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 34.088 . 45.281 . 30.091 . . . . 1 . 19594 PQ3 C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 34.792 . 45.141 . 31.286 . . . . 2 . 19594 PQ3 C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 32.780 . 45.733 . 30.124 . . . . 3 . 19594 PQ3 C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 32.221 . 46.091 . 31.348 . . . . 4 . 19594 PQ3 C17 C17 C17 C17 . C . . N 0 . . . 1 yes no . . . . 32.979 . 45.990 . 32.534 . . . . 5 . 19594 PQ3 C17' C17' C17' C17' . C . . N 0 . . . 0 yes no . . . . 32.395 . 46.420 . 33.753 . . . . 6 . 19594 PQ3 C2' C2' C2' C2' . C . . N 0 . . . 1 yes no . . . . 31.068 . 46.900 . 33.738 . . . . 7 . 19594 PQ3 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 30.907 . 46.546 . 31.364 . . . . 8 . 19594 PQ3 C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 40.841 . 42.108 . 30.959 . . . . 9 . 19594 PQ3 C13 C13 C13 C13 . C . . N 0 . . . 1 yes no . . . . 41.710 . 43.261 . 35.860 . . . . 10 . 19594 PQ3 C5' C5' C5' C5' . C . . N 0 . . . 1 yes no . . . . 32.480 . 46.752 . 36.092 . . . . 11 . 19594 PQ3 C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 36.188 . 44.566 . 31.245 . . . . 12 . 19594 PQ3 C1' C1' C1' C1' . C . . N 0 . . . 1 yes no . . . . 30.331 . 46.950 . 32.557 . . . . 13 . 19594 PQ3 C3' C3' C3' C3' . C . . N 0 . . . 1 yes no . . . . 30.455 . 47.308 . 34.921 . . . . 14 . 19594 PQ3 C4' C4' C4' C4' . C . . N 0 . . . 1 yes no . . . . 31.170 . 47.233 . 36.107 . . . . 15 . 19594 PQ3 C6' C6' C6' C6' . C . . N 0 . . . 1 no no . . . . 33.225 . 46.627 . 37.402 . . . . 16 . 19594 PQ3 C12 C12 C12 C12 . C . . N 0 . . . 1 yes no . . . . 42.349 . 42.421 . 34.953 . . . . 17 . 19594 PQ3 C7' C7' C7' C7' . C . . N 0 . . . 1 yes no . . . . 35.415 . 45.880 . 38.403 . . . . 18 . 19594 PQ3 C16' C16' C16' C16' . C . . N 0 . . . 0 yes no . . . . 36.519 . 45.068 . 38.164 . . . . 19 . 19594 PQ3 C15' C15' C15' C15' . C . . N 0 . . . 0 yes no . . . . 37.451 . 44.860 . 39.181 . . . . 20 . 19594 PQ3 C10' C10' C10' C10' . C . . N 0 . . . 0 yes no . . . . 37.238 . 45.414 . 40.454 . . . . 21 . 19594 PQ3 C8' C8' C8' C8' . C . . N 0 . . . 1 yes no . . . . 35.263 . 46.433 . 39.680 . . . . 22 . 19594 PQ3 C14' C14' C14' C14' . C . . N 0 . . . 0 yes no . . . . 38.596 . 44.099 . 38.937 . . . . 23 . 19594 PQ3 C11 C11 C11 C11 . C . . N 0 . . . 1 yes no . . . . 41.799 . 42.208 . 33.692 . . . . 24 . 19594 PQ3 C11' C11' C11' C11' . C . . N 0 . . . 0 yes no . . . . 38.208 . 45.241 . 41.450 . . . . 25 . 19594 PQ3 C13' C13' C13' C13' . C . . N 0 . . . 0 yes no . . . . 39.547 . 43.918 . 39.940 . . . . 26 . 19594 PQ3 C12' C12' C12' C12' . C . . N 0 . . . 0 yes no . . . . 39.357 . 44.497 . 41.193 . . . . 27 . 19594 PQ3 C14 C14 C14 C14 . C . . N 0 . . . 1 yes no . . . . 40.505 . 43.870 . 35.515 . . . . 28 . 19594 PQ3 C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 38.089 . 43.877 . 32.740 . . . . 29 . 19594 PQ3 C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 38.769 . 43.041 . 31.851 . . . . 30 . 19594 PQ3 C16 C16 C16 C16 . C . . N 0 . . . 1 yes no . . . . 38.688 . 44.186 . 33.955 . . . . 31 . 19594 PQ3 C15 C15 C15 C15 . C . . N 0 . . . 1 yes no . . . . 39.926 . 43.626 . 34.268 . . . . 32 . 19594 PQ3 C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 40.583 . 42.807 . 33.335 . . . . 33 . 19594 PQ3 C9' C9' C9' C9' . C . . N 0 . . . 1 no no . . . . 35.553 . 46.211 . 42.095 . . . . 34 . 19594 PQ3 N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 34.247 . 45.480 . 32.490 . . . . 35 . 19594 PQ3 N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 36.785 . 44.404 . 32.446 . . . . 36 . 19594 PQ3 N3' N3' N3' N3' . N . . N 0 . . . 1 yes no . . . . 36.064 . 46.070 . 40.724 . . . . 37 . 19594 PQ3 N2' N2' N2' N2' . N . . N 0 . . . 1 no no . . . . 34.483 . 46.132 . 37.335 . . . . 38 . 19594 PQ3 N1' N1' N1' N1' . N . . N 0 . . . 1 yes no . . . . 33.083 . 46.358 . 34.936 . . . . 39 . 19594 PQ3 N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 40.045 . 42.620 . 32.085 . . . . 40 . 19594 PQ3 O1' O1' O1' O1' . O . . N 0 . . . 1 no no . . . . 32.725 . 46.946 . 38.463 . . . . 41 . 19594 PQ3 O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 36.742 . 44.240 . 30.214 . . . . 42 . 19594 PQ3 HH HH HH HH . H . . N 0 . . . 1 no no . . . . 34.558 . 45.039 . 29.149 . . . . 43 . 19594 PQ3 HJ HJ HJ HJ . H . . N 0 . . . 1 no no . . . . 32.202 . 45.807 . 29.215 . . . . 44 . 19594 PQ3 HK HK HK HK . H . . N 0 . . . 1 no no . . . . 30.337 . 46.584 . 30.448 . . . . 45 . 19594 PQ3 HI1 HI1 HI1 HI1 . H . . N 0 . . . 1 no no . . . . 41.838 . 41.814 . 31.318 . . . . 46 . 19594 PQ3 HI2 HI2 HI2 HI2 . H . . N 0 . . . 1 no no . . . . 40.336 . 41.234 . 30.521 . . . . 47 . 19594 PQ3 HI3 HI3 HI3 HI3 . H . . N 0 . . . 1 no no . . . . 40.943 . 42.893 . 30.196 . . . . 48 . 19594 PQ3 HE HE HE HE . H . . N 0 . . . 1 no no . . . . 42.148 . 43.441 . 36.831 . . . . 49 . 19594 PQ3 HK' HK' HK' HK' . H . . N 0 . . . 1 no no . . . . 29.311 . 47.304 . 32.572 . . . . 50 . 19594 PQ3 HJ' HJ' HJ' HJ' . H . . N 0 . . . 1 no no . . . . 29.440 . 47.677 . 34.914 . . . . 51 . 19594 PQ3 HH' HH' HH' HH' . H . . N 0 . . . 1 no no . . . . 30.716 . 47.545 . 37.036 . . . . 52 . 19594 PQ3 HF HF HF HF . H . . N 0 . . . 1 no no . . . . 43.273 . 41.934 . 35.228 . . . . 53 . 19594 PQ3 HB' HB' HB' HB' . H . . N 0 . . . 1 no no . . . . 36.653 . 44.602 . 37.199 . . . . 54 . 19594 PQ3 HC' HC' HC' HC' . H . . N 0 . . . 1 no no . . . . 34.489 . 47.168 . 39.844 . . . . 55 . 19594 PQ3 HD' HD' HD' HD' . H . . N 0 . . . 1 no no . . . . 38.745 . 43.649 . 37.967 . . . . 56 . 19594 PQ3 HG HG HG HG . H . . N 0 . . . 1 no no . . . . 42.313 . 41.576 . 32.983 . . . . 57 . 19594 PQ3 HG' HG' HG' HG' . H . . N 0 . . . 1 no no . . . . 38.064 . 45.687 . 42.423 . . . . 58 . 19594 PQ3 HE' HE' HE' HE' . H . . N 0 . . . 1 no no . . . . 40.431 . 43.329 . 39.746 . . . . 59 . 19594 PQ3 HF' HF' HF' HF' . H . . N 0 . . . 1 no no . . . . 40.101 . 44.369 . 41.965 . . . . 60 . 19594 PQ3 HD HD HD HD . H . . N 0 . . . 1 no no . . . . 40.017 . 44.533 . 36.214 . . . . 61 . 19594 PQ3 HC HC HC HC . H . . N 0 . . . 1 no no . . . . 38.269 . 42.718 . 30.950 . . . . 62 . 19594 PQ3 HB HB HB HB . H . . N 0 . . . 1 no no . . . . 38.200 . 44.853 . 34.650 . . . . 63 . 19594 PQ3 HI2' HI2' HI2' HI2' . H . . N 0 . . . 0 no no . . . . 36.320 . 45.876 . 42.809 . . . . 64 . 19594 PQ3 HI3' HI3' HI3' HI3' . H . . N 0 . . . 0 no no . . . . 35.308 . 47.266 . 42.288 . . . . 65 . 19594 PQ3 HI1' HI1' HI1' HI1' . H . . N 0 . . . 0 no no . . . . 34.648 . 45.597 . 42.214 . . . . 66 . 19594 PQ3 HA HA HA HA . H . . N 0 . . . 1 no no . . . . 36.246 . 44.690 . 33.238 . . . . 67 . 19594 PQ3 HA' HA' HA' HA' . H . . N 0 . . . 1 no no . . . . 34.810 . 45.911 . 36.416 . . . . 68 . 19594 PQ3 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 . DOUB C4 C3 yes N 1 . 19594 PQ3 2 . SING C4 C5 yes N 2 . 19594 PQ3 3 . SING C3 C2 yes N 3 . 19594 PQ3 4 . DOUB O1 C6 no N 4 . 19594 PQ3 5 . SING C9 N3 no N 5 . 19594 PQ3 6 . SING C6 C5 no N 6 . 19594 PQ3 7 . SING C6 N2 no N 7 . 19594 PQ3 8 . DOUB C5 N1 yes N 8 . 19594 PQ3 9 . DOUB C2 C1 yes N 9 . 19594 PQ3 10 . SING C2 C17 yes N 10 . 19594 PQ3 11 . SING C1 C1' yes N 11 . 19594 PQ3 12 . DOUB C8 N3 yes N 12 . 19594 PQ3 13 . SING C8 C7 yes N 13 . 19594 PQ3 14 . SING N3 C10 yes N 14 . 19594 PQ3 15 . SING N2 C7 no N 15 . 19594 PQ3 16 . SING N1 C17 yes N 16 . 19594 PQ3 17 . DOUB C17 C17' yes N 17 . 19594 PQ3 18 . DOUB C1' C2' yes N 18 . 19594 PQ3 19 . DOUB C7 C16 yes N 19 . 19594 PQ3 20 . DOUB C10 C11 yes N 20 . 19594 PQ3 21 . SING C10 C15 yes N 21 . 19594 PQ3 22 . SING C11 C12 yes N 22 . 19594 PQ3 23 . SING C2' C17' yes N 23 . 19594 PQ3 24 . SING C2' C3' yes N 24 . 19594 PQ3 25 . SING C17' N1' yes N 25 . 19594 PQ3 26 . SING C16 C15 yes N 26 . 19594 PQ3 27 . DOUB C15 C14 yes N 27 . 19594 PQ3 28 . DOUB C3' C4' yes N 28 . 19594 PQ3 29 . DOUB N1' C5' yes N 29 . 19594 PQ3 30 . DOUB C12 C13 yes N 30 . 19594 PQ3 31 . SING C14 C13 yes N 31 . 19594 PQ3 32 . SING C5' C4' yes N 32 . 19594 PQ3 33 . SING C5' C6' no N 33 . 19594 PQ3 34 . SING N2' C6' no N 34 . 19594 PQ3 35 . SING N2' C7' no N 35 . 19594 PQ3 36 . DOUB C6' O1' no N 36 . 19594 PQ3 37 . DOUB C16' C7' yes N 37 . 19594 PQ3 38 . SING C16' C15' yes N 38 . 19594 PQ3 39 . SING C7' C8' yes N 39 . 19594 PQ3 40 . DOUB C14' C15' yes N 40 . 19594 PQ3 41 . SING C14' C13' yes N 41 . 19594 PQ3 42 . SING C15' C10' yes N 42 . 19594 PQ3 43 . DOUB C8' N3' yes N 43 . 19594 PQ3 44 . DOUB C13' C12' yes N 44 . 19594 PQ3 45 . SING C10' N3' yes N 45 . 19594 PQ3 46 . DOUB C10' C11' yes N 46 . 19594 PQ3 47 . SING N3' C9' no N 47 . 19594 PQ3 48 . SING C12' C11' yes N 48 . 19594 PQ3 49 . SING C4 HH no N 49 . 19594 PQ3 50 . SING C3 HJ no N 50 . 19594 PQ3 51 . SING C1 HK no N 51 . 19594 PQ3 52 . SING C9 HI1 no N 52 . 19594 PQ3 53 . SING C9 HI2 no N 53 . 19594 PQ3 54 . SING C9 HI3 no N 54 . 19594 PQ3 55 . SING C13 HE no N 55 . 19594 PQ3 56 . SING C1' HK' no N 56 . 19594 PQ3 57 . SING C3' HJ' no N 57 . 19594 PQ3 58 . SING C4' HH' no N 58 . 19594 PQ3 59 . SING C12 HF no N 59 . 19594 PQ3 60 . SING C16' HB' no N 60 . 19594 PQ3 61 . SING C8' HC' no N 61 . 19594 PQ3 62 . SING C14' HD' no N 62 . 19594 PQ3 63 . SING C11 HG no N 63 . 19594 PQ3 64 . SING C11' HG' no N 64 . 19594 PQ3 65 . SING C13' HE' no N 65 . 19594 PQ3 66 . SING C12' HF' no N 66 . 19594 PQ3 67 . SING C14 HD no N 67 . 19594 PQ3 68 . SING C8 HC no N 68 . 19594 PQ3 69 . SING C16 HB no N 69 . 19594 PQ3 70 . SING C9' HI2' no N 70 . 19594 PQ3 71 . SING C9' HI3' no N 71 . 19594 PQ3 72 . SING C9' HI1' no N 72 . 19594 PQ3 73 . SING N2 HA no N 73 . 19594 PQ3 74 . SING N2' HA' no N 74 . 19594 PQ3 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19594 _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 'DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') . . . 0.2 2 mM . . . . 19594 1 2 PQ3 'natural abundance' . . 2 $entity_PQ3 . . . 0.2 2 mM . . . . 19594 1 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 19594 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') . . 1 . . mM . . . . 19594 2 2 PQ3 '[U-100% 13C]-CH3' . . 2 $entity_PQ3 . . 1 . . mM . . . . 19594 2 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19594 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'DNA (5'-D(*TP*GP*AP*GP*GP*GP*TP*GP*GP*TP*GP*AP*GP*GP*GP*TP*GP*GP*GP*GP*AP*AP*GP*G)-3')' 'natural abundance' . . 1 $DNA_(5'-D(TGAGGGTGGTGAGGGTGGGGAAGG)-3') . . . 0.2 2 mM . . . . 19594 3 2 PQ3 'natural abundance' . . 2 $entity_PQ3 . . . 0.2 2 mM . . . . 19594 3 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 19594 _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 'ionic strength' 90 . mM 19594 1 pH 7 . pH 19594 1 temperature 298 . K 19594 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 19594 _Sample_condition_list.ID 2 _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 'ionic strength' 45 . mM 19594 2 pH 7 . pH 19594 2 temperature 298 . K 19594 2 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 19594 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 19594 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19594 1 refinement 19594 1 'structure solution' 19594 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19594 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19594 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19594 2 'data analysis' 19594 2 'peak picking' 19594 2 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19594 _Software.ID 3 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19594 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19594 3 processing 19594 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 19594 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 19594 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 19594 4 refinement 19594 4 'structure solution' 19594 4 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 19594 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19594 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19594 _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 AMX . 600 . . . 19594 1 2 spectrometer_2 Bruker AMX . 700 . . . 19594 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 19594 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19594 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19594 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 19594 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19594 1 5 '2D 13C-filtered HSQC-NOESY' no . . . . . . . . . . 2 $sample_3 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19594 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 19594 _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 . . . . . . . . . 19594 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 19594 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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-1H NOESY' . . . 19594 1 2 '2D 1H-1H NOESY' . . . 19594 1 3 '2D 1H-1H TOCSY' . . . 19594 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 DT H1' H 1 5.670 0.003 . 1 . . . A 1 DT H1' . 19594 1 2 . 1 1 1 1 DT H2' H 1 1.342 0.002 . 1 . . . A 1 DT H2' . 19594 1 3 . 1 1 1 1 DT H2'' H 1 1.849 0.002 . 1 . . . A 1 DT H2'' . 19594 1 4 . 1 1 1 1 DT H3' H 1 4.326 0.001 . 1 . . . A 1 DT H3' . 19594 1 5 . 1 1 1 1 DT H4' H 1 3.702 0.004 . 1 . . . A 1 DT H4' . 19594 1 6 . 1 1 1 1 DT H5' H 1 3.352 0.002 . 2 . . . A 1 DT H5' . 19594 1 7 . 1 1 1 1 DT H5'' H 1 3.352 0.002 . 2 . . . A 1 DT H5'' . 19594 1 8 . 1 1 1 1 DT H6 H 1 7.059 0.005 . 1 . . . A 1 DT H6 . 19594 1 9 . 1 1 1 1 DT H71 H 1 1.490 0.008 . 2 . . . A 1 DT H71 . 19594 1 10 . 1 1 1 1 DT H72 H 1 1.490 0.008 . 2 . . . A 1 DT H72 . 19594 1 11 . 1 1 1 1 DT H73 H 1 1.490 0.008 . 2 . . . A 1 DT H73 . 19594 1 12 . 1 1 2 2 DG H1' H 1 5.116 0.004 . 1 . . . A 2 DG H1' . 19594 1 13 . 1 1 2 2 DG H2' H 1 2.014 0.002 . 1 . . . A 2 DG H2' . 19594 1 14 . 1 1 2 2 DG H2'' H 1 2.091 0.005 . 1 . . . A 2 DG H2'' . 19594 1 15 . 1 1 2 2 DG H3' H 1 4.637 0.001 . 1 . . . A 2 DG H3' . 19594 1 16 . 1 1 2 2 DG H4' H 1 4.003 0.002 . 1 . . . A 2 DG H4' . 19594 1 17 . 1 1 2 2 DG H5' H 1 3.633 0.004 . 1 . . . A 2 DG H5' . 19594 1 18 . 1 1 2 2 DG H5'' H 1 3.721 0.002 . 1 . . . A 2 DG H5'' . 19594 1 19 . 1 1 2 2 DG H8 H 1 7.283 0.001 . 1 . . . A 2 DG H8 . 19594 1 20 . 1 1 3 3 DA H1' H 1 5.998 0.002 . 1 . . . A 3 DA H1' . 19594 1 21 . 1 1 3 3 DA H2' H 1 2.817 0.003 . 1 . . . A 3 DA H2' . 19594 1 22 . 1 1 3 3 DA H2'' H 1 2.888 0.002 . 1 . . . A 3 DA H2'' . 19594 1 23 . 1 1 3 3 DA H3' H 1 5.123 0.002 . 1 . . . A 3 DA H3' . 19594 1 24 . 1 1 3 3 DA H4' H 1 4.472 0.002 . 1 . . . A 3 DA H4' . 19594 1 25 . 1 1 3 3 DA H8 H 1 8.030 0.001 . 1 . . . A 3 DA H8 . 19594 1 26 . 1 1 4 4 DG H1 H 1 11.120 0.009 . 1 . . . A 4 DG H1 . 19594 1 27 . 1 1 4 4 DG H1' H 1 6.060 0.003 . 1 . . . A 4 DG H1' . 19594 1 28 . 1 1 4 4 DG H2' H 1 2.677 0.002 . 1 . . . A 4 DG H2' . 19594 1 29 . 1 1 4 4 DG H2'' H 1 3.032 0.001 . 1 . . . A 4 DG H2'' . 19594 1 30 . 1 1 4 4 DG H3' H 1 4.951 0.001 . 1 . . . A 4 DG H3' . 19594 1 31 . 1 1 4 4 DG H4' H 1 4.667 0.001 . 1 . . . A 4 DG H4' . 19594 1 32 . 1 1 4 4 DG H8 H 1 7.892 0.004 . 1 . . . A 4 DG H8 . 19594 1 33 . 1 1 5 5 DG H1 H 1 10.799 0.000 . 1 . . . A 5 DG H1 . 19594 1 34 . 1 1 5 5 DG H1' H 1 6.014 0.003 . 1 . . . A 5 DG H1' . 19594 1 35 . 1 1 5 5 DG H2' H 1 2.507 0.006 . 1 . . . A 5 DG H2' . 19594 1 36 . 1 1 5 5 DG H2'' H 1 2.837 0.004 . 1 . . . A 5 DG H2'' . 19594 1 37 . 1 1 5 5 DG H3' H 1 5.008 0.003 . 1 . . . A 5 DG H3' . 19594 1 38 . 1 1 5 5 DG H4' H 1 4.525 0.001 . 1 . . . A 5 DG H4' . 19594 1 39 . 1 1 5 5 DG H8 H 1 7.464 0.005 . 1 . . . A 5 DG H8 . 19594 1 40 . 1 1 6 6 DG H1 H 1 10.706 0.002 . 1 . . . A 6 DG H1 . 19594 1 41 . 1 1 6 6 DG H1' H 1 6.403 0.001 . 1 . . . A 6 DG H1' . 19594 1 42 . 1 1 6 6 DG H3' H 1 5.170 0.000 . 1 . . . A 6 DG H3' . 19594 1 43 . 1 1 6 6 DG H4' H 1 4.595 0.001 . 1 . . . A 6 DG H4' . 19594 1 44 . 1 1 6 6 DG H8 H 1 7.561 0.003 . 1 . . . A 6 DG H8 . 19594 1 45 . 1 1 7 7 DT H1' H 1 6.555 0.005 . 1 . . . A 7 DT H1' . 19594 1 46 . 1 1 7 7 DT H2' H 1 2.490 0.001 . 1 . . . A 7 DT H2' . 19594 1 47 . 1 1 7 7 DT H2'' H 1 2.696 0.002 . 1 . . . A 7 DT H2'' . 19594 1 48 . 1 1 7 7 DT H3' H 1 5.128 0.001 . 1 . . . A 7 DT H3' . 19594 1 49 . 1 1 7 7 DT H4' H 1 4.584 0.000 . 1 . . . A 7 DT H4' . 19594 1 50 . 1 1 7 7 DT H6 H 1 7.891 0.001 . 1 . . . A 7 DT H6 . 19594 1 51 . 1 1 7 7 DT H71 H 1 3.799 1.802 . 2 . . . A 7 DT H71 . 19594 1 52 . 1 1 7 7 DT H72 H 1 3.799 1.802 . 2 . . . A 7 DT H72 . 19594 1 53 . 1 1 7 7 DT H73 H 1 3.799 1.802 . 2 . . . A 7 DT H73 . 19594 1 54 . 1 1 8 8 DG H1 H 1 11.114 0.008 . 1 . . . A 8 DG H1 . 19594 1 55 . 1 1 8 8 DG H1' H 1 5.421 1.393 . 1 . . . A 8 DG H1' . 19594 1 56 . 1 1 8 8 DG H2' H 1 2.226 0.001 . 1 . . . A 8 DG H2' . 19594 1 57 . 1 1 8 8 DG H2'' H 1 2.818 0.002 . 1 . . . A 8 DG H2'' . 19594 1 58 . 1 1 8 8 DG H3' H 1 4.108 1.482 . 1 . . . A 8 DG H3' . 19594 1 59 . 1 1 8 8 DG H4' H 1 4.599 0.000 . 1 . . . A 8 DG H4' . 19594 1 60 . 1 1 8 8 DG H8 H 1 7.805 0.009 . 1 . . . A 8 DG H8 . 19594 1 61 . 1 1 9 9 DG H1 H 1 11.252 0.001 . 1 . . . A 9 DG H1 . 19594 1 62 . 1 1 9 9 DG H1' H 1 5.965 0.005 . 1 . . . A 9 DG H1' . 19594 1 63 . 1 1 9 9 DG H2' H 1 2.490 0.003 . 1 . . . A 9 DG H2' . 19594 1 64 . 1 1 9 9 DG H2'' H 1 2.764 0.002 . 1 . . . A 9 DG H2'' . 19594 1 65 . 1 1 9 9 DG H3' H 1 5.160 0.002 . 1 . . . A 9 DG H3' . 19594 1 66 . 1 1 9 9 DG H8 H 1 7.798 0.116 . 1 . . . A 9 DG H8 . 19594 1 67 . 1 1 10 10 DT H1' H 1 6.250 0.001 . 1 . . . A 10 DT H1' . 19594 1 68 . 1 1 10 10 DT H2' H 1 2.300 0.000 . 1 . . . A 10 DT H2' . 19594 1 69 . 1 1 10 10 DT H2'' H 1 2.491 0.000 . 1 . . . A 10 DT H2'' . 19594 1 70 . 1 1 10 10 DT H3' H 1 4.940 0.002 . 1 . . . A 10 DT H3' . 19594 1 71 . 1 1 10 10 DT H4' H 1 4.315 0.000 . 1 . . . A 10 DT H4' . 19594 1 72 . 1 1 10 10 DT H6 H 1 7.754 0.002 . 1 . . . A 10 DT H6 . 19594 1 73 . 1 1 10 10 DT H71 H 1 2.009 0.004 . 2 . . . A 10 DT H71 . 19594 1 74 . 1 1 10 10 DT H72 H 1 2.009 0.004 . 2 . . . A 10 DT H72 . 19594 1 75 . 1 1 10 10 DT H73 H 1 2.009 0.004 . 2 . . . A 10 DT H73 . 19594 1 76 . 1 1 11 11 DG H1' H 1 6.216 0.071 . 1 . . . A 11 DG H1' . 19594 1 77 . 1 1 11 11 DG H2' H 1 2.702 0.000 . 1 . . . A 11 DG H2' . 19594 1 78 . 1 1 11 11 DG H2'' H 1 2.813 0.002 . 1 . . . A 11 DG H2'' . 19594 1 79 . 1 1 11 11 DG H3' H 1 5.131 0.003 . 1 . . . A 11 DG H3' . 19594 1 80 . 1 1 11 11 DG H4' H 1 4.428 0.001 . 1 . . . A 11 DG H4' . 19594 1 81 . 1 1 11 11 DG H8 H 1 7.980 0.001 . 1 . . . A 11 DG H8 . 19594 1 82 . 1 1 12 12 DA H1' H 1 6.519 0.001 . 1 . . . A 12 DA H1' . 19594 1 83 . 1 1 12 12 DA H2' H 1 2.971 0.001 . 1 . . . A 12 DA H2' . 19594 1 84 . 1 1 12 12 DA H2'' H 1 2.902 0.000 . 1 . . . A 12 DA H2'' . 19594 1 85 . 1 1 12 12 DA H3' H 1 5.226 0.001 . 1 . . . A 12 DA H3' . 19594 1 86 . 1 1 12 12 DA H4' H 1 4.625 0.002 . 1 . . . A 12 DA H4' . 19594 1 87 . 1 1 12 12 DA H8 H 1 8.429 0.002 . 1 . . . A 12 DA H8 . 19594 1 88 . 1 1 13 13 DG H1 H 1 11.543 0.349 . 1 . . . A 13 DG H1 . 19594 1 89 . 1 1 13 13 DG H1' H 1 5.978 0.001 . 1 . . . A 13 DG H1' . 19594 1 90 . 1 1 13 13 DG H2' H 1 2.693 0.000 . 1 . . . A 13 DG H2' . 19594 1 91 . 1 1 13 13 DG H2'' H 1 3.028 0.002 . 1 . . . A 13 DG H2'' . 19594 1 92 . 1 1 13 13 DG H3' H 1 5.008 0.002 . 1 . . . A 13 DG H3' . 19594 1 93 . 1 1 13 13 DG H8 H 1 7.895 0.004 . 1 . . . A 13 DG H8 . 19594 1 94 . 1 1 14 14 DG H1 H 1 10.931 0.001 . 1 . . . A 14 DG H1 . 19594 1 95 . 1 1 14 14 DG H1' H 1 6.068 0.001 . 1 . . . A 14 DG H1' . 19594 1 96 . 1 1 14 14 DG H2' H 1 2.503 0.004 . 1 . . . A 14 DG H2' . 19594 1 97 . 1 1 14 14 DG H2'' H 1 2.854 0.001 . 1 . . . A 14 DG H2'' . 19594 1 98 . 1 1 14 14 DG H3' H 1 5.005 0.001 . 1 . . . A 14 DG H3' . 19594 1 99 . 1 1 14 14 DG H4' H 1 4.543 0.000 . 1 . . . A 14 DG H4' . 19594 1 100 . 1 1 14 14 DG H8 H 1 7.522 0.003 . 1 . . . A 14 DG H8 . 19594 1 101 . 1 1 15 15 DG H1 H 1 10.919 0.004 . 1 . . . A 15 DG H1 . 19594 1 102 . 1 1 15 15 DG H1' H 1 6.291 0.002 . 1 . . . A 15 DG H1' . 19594 1 103 . 1 1 15 15 DG H2' H 1 2.681 0.001 . 2 . . . A 15 DG H2' . 19594 1 104 . 1 1 15 15 DG H2'' H 1 2.681 0.001 . 2 . . . A 15 DG H2'' . 19594 1 105 . 1 1 15 15 DG H3' H 1 5.162 0.001 . 1 . . . A 15 DG H3' . 19594 1 106 . 1 1 15 15 DG H4' H 1 4.550 0.004 . 1 . . . A 15 DG H4' . 19594 1 107 . 1 1 15 15 DG H8 H 1 7.585 0.007 . 1 . . . A 15 DG H8 . 19594 1 108 . 1 1 16 16 DT H1' H 1 6.556 0.003 . 1 . . . A 16 DT H1' . 19594 1 109 . 1 1 16 16 DT H2' H 1 2.509 0.000 . 1 . . . A 16 DT H2' . 19594 1 110 . 1 1 16 16 DT H2'' H 1 2.714 0.002 . 1 . . . A 16 DT H2'' . 19594 1 111 . 1 1 16 16 DT H3' H 1 5.129 0.002 . 1 . . . A 16 DT H3' . 19594 1 112 . 1 1 16 16 DT H4' H 1 4.577 0.000 . 1 . . . A 16 DT H4' . 19594 1 113 . 1 1 16 16 DT H6 H 1 7.873 0.000 . 1 . . . A 16 DT H6 . 19594 1 114 . 1 1 16 16 DT H71 H 1 2.011 0.000 . 2 . . . A 16 DT H71 . 19594 1 115 . 1 1 16 16 DT H72 H 1 2.011 0.000 . 2 . . . A 16 DT H72 . 19594 1 116 . 1 1 16 16 DT H73 H 1 2.011 0.000 . 2 . . . A 16 DT H73 . 19594 1 117 . 1 1 17 17 DG H1 H 1 10.702 0.006 . 1 . . . A 17 DG H1 . 19594 1 118 . 1 1 17 17 DG H1' H 1 5.976 0.004 . 1 . . . A 17 DG H1' . 19594 1 119 . 1 1 17 17 DG H4' H 1 4.594 0.000 . 1 . . . A 17 DG H4' . 19594 1 120 . 1 1 17 17 DG H8 H 1 7.844 0.017 . 1 . . . A 17 DG H8 . 19594 1 121 . 1 1 18 18 DG H1 H 1 11.105 0.000 . 1 . . . A 18 DG H1 . 19594 1 122 . 1 1 18 18 DG H1' H 1 5.750 0.002 . 1 . . . A 18 DG H1' . 19594 1 123 . 1 1 18 18 DG H2' H 1 2.531 0.001 . 2 . . . A 18 DG H2' . 19594 1 124 . 1 1 18 18 DG H2'' H 1 2.531 0.001 . 2 . . . A 18 DG H2'' . 19594 1 125 . 1 1 18 18 DG H3' H 1 5.019 0.001 . 1 . . . A 18 DG H3' . 19594 1 126 . 1 1 18 18 DG H4' H 1 4.426 0.003 . 1 . . . A 18 DG H4' . 19594 1 127 . 1 1 18 18 DG H8 H 1 7.691 0.007 . 1 . . . A 18 DG H8 . 19594 1 128 . 1 1 19 19 DG H1 H 1 10.525 0.002 . 1 . . . A 19 DG H1 . 19594 1 129 . 1 1 19 19 DG H1' H 1 5.868 0.002 . 1 . . . A 19 DG H1' . 19594 1 130 . 1 1 19 19 DG H2' H 1 1.433 0.003 . 1 . . . A 19 DG H2' . 19594 1 131 . 1 1 19 19 DG H2'' H 1 1.940 0.001 . 1 . . . A 19 DG H2'' . 19594 1 132 . 1 1 19 19 DG H3' H 1 4.824 0.001 . 1 . . . A 19 DG H3' . 19594 1 133 . 1 1 19 19 DG H4' H 1 4.592 0.001 . 1 . . . A 19 DG H4' . 19594 1 134 . 1 1 19 19 DG H8 H 1 7.094 0.003 . 1 . . . A 19 DG H8 . 19594 1 135 . 1 1 20 20 DG H1 H 1 10.525 0.000 . 1 . . . A 20 DG H1 . 19594 1 136 . 1 1 20 20 DG H1' H 1 5.313 0.001 . 1 . . . A 20 DG H1' . 19594 1 137 . 1 1 20 20 DG H2' H 1 2.619 0.001 . 1 . . . A 20 DG H2' . 19594 1 138 . 1 1 20 20 DG H2'' H 1 2.771 0.001 . 1 . . . A 20 DG H2'' . 19594 1 139 . 1 1 20 20 DG H3' H 1 4.939 0.001 . 1 . . . A 20 DG H3' . 19594 1 140 . 1 1 20 20 DG H4' H 1 4.593 0.001 . 1 . . . A 20 DG H4' . 19594 1 141 . 1 1 20 20 DG H8 H 1 7.881 0.001 . 1 . . . A 20 DG H8 . 19594 1 142 . 1 1 21 21 DA H1' H 1 5.412 0.001 . 1 . . . A 21 DA H1' . 19594 1 143 . 1 1 21 21 DA H2' H 1 2.024 0.002 . 1 . . . A 21 DA H2' . 19594 1 144 . 1 1 21 21 DA H2'' H 1 2.103 0.001 . 1 . . . A 21 DA H2'' . 19594 1 145 . 1 1 21 21 DA H3' H 1 4.366 0.000 . 1 . . . A 21 DA H3' . 19594 1 146 . 1 1 21 21 DA H4' H 1 3.504 0.001 . 1 . . . A 21 DA H4' . 19594 1 147 . 1 1 21 21 DA H8 H 1 7.862 0.001 . 1 . . . A 21 DA H8 . 19594 1 148 . 1 1 22 22 DA H1' H 1 5.610 0.001 . 1 . . . A 22 DA H1' . 19594 1 149 . 1 1 22 22 DA H2' H 1 2.353 0.000 . 1 . . . A 22 DA H2' . 19594 1 150 . 1 1 22 22 DA H2'' H 1 2.619 0.003 . 1 . . . A 22 DA H2'' . 19594 1 151 . 1 1 22 22 DA H3' H 1 4.487 0.002 . 1 . . . A 22 DA H3' . 19594 1 152 . 1 1 22 22 DA H4' H 1 4.004 0.000 . 1 . . . A 22 DA H4' . 19594 1 153 . 1 1 22 22 DA H5' H 1 3.855 0.000 . 1 . . . A 22 DA H5' . 19594 1 154 . 1 1 22 22 DA H5'' H 1 3.667 0.002 . 1 . . . A 22 DA H5'' . 19594 1 155 . 1 1 22 22 DA H8 H 1 7.444 0.001 . 1 . . . A 22 DA H8 . 19594 1 156 . 1 1 23 23 DG H1' H 1 5.529 0.001 . 1 . . . A 23 DG H1' . 19594 1 157 . 1 1 23 23 DG H2' H 1 1.672 0.002 . 1 . . . A 23 DG H2' . 19594 1 158 . 1 1 23 23 DG H2'' H 1 2.569 0.002 . 1 . . . A 23 DG H2'' . 19594 1 159 . 1 1 23 23 DG H3' H 1 4.591 0.000 . 1 . . . A 23 DG H3' . 19594 1 160 . 1 1 23 23 DG H4' H 1 4.064 0.001 . 1 . . . A 23 DG H4' . 19594 1 161 . 1 1 23 23 DG H8 H 1 7.112 0.001 . 1 . . . A 23 DG H8 . 19594 1 162 . 1 1 24 24 DG H1 H 1 11.290 0.002 . 1 . . . A 24 DG H1 . 19594 1 163 . 1 1 24 24 DG H1' H 1 6.184 0.001 . 1 . . . A 24 DG H1' . 19594 1 164 . 1 1 24 24 DG H2' H 1 3.269 0.001 . 1 . . . A 24 DG H2' . 19594 1 165 . 1 1 24 24 DG H2'' H 1 2.529 0.001 . 1 . . . A 24 DG H2'' . 19594 1 166 . 1 1 24 24 DG H3' H 1 4.780 0.003 . 1 . . . A 24 DG H3' . 19594 1 167 . 1 1 24 24 DG H4' H 1 4.088 0.002 . 1 . . . A 24 DG H4' . 19594 1 168 . 1 1 24 24 DG H8 H 1 7.449 0.007 . 1 . . . A 24 DG H8 . 19594 1 169 . 2 2 1 1 PQ3 HA' H 1 11.346 0.000 . 4 . . . A 25 PQ3 HA' . 19594 1 170 . 2 2 1 1 PQ3 HB H 1 8.985 0.000 . 4 . . . A 25 PQ3 HB . 19594 1 171 . 2 2 1 1 PQ3 HB' H 1 8.926 0.000 . 4 . . . A 25 PQ3 HB' . 19594 1 172 . 2 2 1 1 PQ3 HC H 1 10.288 0.009 . 4 . . . A 25 PQ3 HC . 19594 1 173 . 2 2 1 1 PQ3 HC' H 1 10.234 0.010 . 4 . . . A 25 PQ3 HC' . 19594 1 174 . 2 2 1 1 PQ3 HD H 1 7.776 0.000 . 4 . . . A 25 PQ3 HD . 19594 1 175 . 2 2 1 1 PQ3 HD' H 1 7.784 0.005 . 4 . . . A 25 PQ3 HD' . 19594 1 176 . 2 2 1 1 PQ3 HDA H 1 12.141 0.005 . 4 . . . A 25 PQ3 HDA . 19594 1 177 . 2 2 1 1 PQ3 HDG H 1 8.120 0.001 . 4 . . . A 25 PQ3 HDG . 19594 1 178 . 2 2 1 1 PQ3 HE H 1 7.784 0.001 . 4 . . . A 25 PQ3 HE . 19594 1 179 . 2 2 1 1 PQ3 HE' H 1 7.784 0.000 . 4 . . . A 25 PQ3 HE' . 19594 1 180 . 2 2 1 1 PQ3 HF H 1 8.007 0.003 . 4 . . . A 25 PQ3 HF . 19594 1 181 . 2 2 1 1 PQ3 HF' H 1 8.063 0.002 . 4 . . . A 25 PQ3 HF' . 19594 1 182 . 2 2 1 1 PQ3 HG' H 1 8.181 0.001 . 4 . . . A 25 PQ3 HG' . 19594 1 183 . 2 2 1 1 PQ3 HH H 1 8.009 0.004 . 4 . . . A 25 PQ3 HH . 19594 1 184 . 2 2 1 1 PQ3 HH' H 1 8.008 0.001 . 4 . . . A 25 PQ3 HH' . 19594 1 185 . 2 2 1 1 PQ3 HI1 H 1 4.574 0.006 . 4 . . . A 25 PQ3 HI1 . 19594 1 186 . 2 2 1 1 PQ3 HI1' H 1 4.716 0.001 . 4 . . . A 25 PQ3 HI1' . 19594 1 187 . 2 2 1 1 PQ3 HI2 H 1 4.574 0.006 . 4 . . . A 25 PQ3 HI2 . 19594 1 188 . 2 2 1 1 PQ3 HI2' H 1 4.716 0.001 . 4 . . . A 25 PQ3 HI2' . 19594 1 189 . 2 2 1 1 PQ3 HI3 H 1 4.574 0.006 . 4 . . . A 25 PQ3 HI3 . 19594 1 190 . 2 2 1 1 PQ3 HI3' H 1 4.716 0.001 . 4 . . . A 25 PQ3 HI3' . 19594 1 191 . 2 2 1 1 PQ3 HJ H 1 8.312 0.003 . 4 . . . A 25 PQ3 HJ . 19594 1 192 . 2 2 1 1 PQ3 HJ' H 1 8.312 0.003 . 4 . . . A 25 PQ3 HJ' . 19594 1 193 . 2 2 1 1 PQ3 HK H 1 7.786 0.000 . 4 . . . A 25 PQ3 HK . 19594 1 194 . 2 2 1 1 PQ3 HK' H 1 7.786 0.000 . 4 . . . A 25 PQ3 HK' . 19594 1 stop_ save_