data_25882 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25882 _Entry.Title ; Structural basis for DNA cleavage by the potent antiproliferative agent (-)-lomaiviticin A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-11-07 _Entry.Accession_date 2016-03-23 _Entry.Last_release_date 2016-05-31 _Entry.Original_release_date 2016-05-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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.ORCID _Entry_author.Entry_ID 1 Christina Woo . M. . . 25882 2 Zhenwu Li . . . . 25882 3 Eric Paulson . . . . 25882 4 Seth Herzon . B. . . 25882 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' . 25882 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID DNA . 25882 diazofluorene . 25882 intercalator . 25882 'lomaiviticin A' . 25882 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25882 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 234 25882 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 . . 2016-07-22 2015-11-07 update BMRB 'update entry citation' 25882 1 . . 2016-05-31 2015-11-07 original author 'original release' 25882 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2N96 'BMRB Entry Tracking System' 25882 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25882 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 26929332 _Citation.Full_citation . _Citation.Title ; Structural basis for DNA cleavage by the potent antiproliferative agent (-)-lomaiviticin A ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _Citation.Journal_name_full . _Citation.Journal_volume 113 _Citation.Journal_issue 11 _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 2851 _Citation.Page_last 2856 _Citation.Year 2016 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Christina Woo . M. . . 25882 1 2 Zhenwu Li . . . . 25882 1 3 Eric Paulson . . . . 25882 1 4 Seth Herzon . B. . . 25882 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25882 _Assembly.ID 1 _Assembly.Name 'dsDNA-lomaiviticin A complex' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _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(*GP*CP*TP*AP*TP*AP*GP*CP)-3')" 1 $DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') X . yes native no no . . . 25882 1 2 "DNA (5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3')" 1 $DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') Y . yes native no no . . . 25882 1 3 'lomaiviticin A' 2 $entity_4JF Y . yes native no no . . . 25882 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') _Entity.Sf_category entity _Entity.Sf_framecode DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') _Entity.Entry_ID 25882 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-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 ; GCTATAGC ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 8 _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 . _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 . 25882 1 2 2 DC . 25882 1 3 3 DT . 25882 1 4 4 DA . 25882 1 5 5 DT . 25882 1 6 6 DA . 25882 1 7 7 DG . 25882 1 8 8 DC . 25882 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 . DG 1 1 25882 1 . DC 2 2 25882 1 . DT 3 3 25882 1 . DA 4 4 25882 1 . DT 5 5 25882 1 . DA 6 6 25882 1 . DG 7 7 25882 1 . DC 8 8 25882 1 stop_ save_ save_entity_4JF _Entity.Sf_category entity _Entity.Sf_framecode entity_4JF _Entity.Entry_ID 25882 _Entity.ID 2 _Entity.BMRB_code 4JF _Entity.Name ; (1R,1'R,2S,2'S,3R,3'R,5a'R,10a'R,11aS)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11'-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino-hexopyranosyl]oxy}-2,2',3,3',4,4',5,5',5a',8',10,10',10a',11a-tetradecahydro-1H,1'H-3,3'-bibenzo[b]fluoren-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside ; _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 4JF _Entity.Nonpolymer_comp_label $chem_comp_4JF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1375.468 _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 ; (1R,1'R,2S,2'S,3R,3'R,5a'R,10a'R,11aS)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11'-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino-hexopyranosyl]oxy}-2,2',3,3',4,4',5,5',5a',8',10,10',10a',11a-tetradecahydro-1H,1'H-3,3'-bibenzo[b]fluoren-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside ; BMRB 25882 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ; (1R,1'R,2S,2'S,3R,3'R,5a'R,10a'R,11aS)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11'-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino-hexopyranosyl]oxy}-2,2',3,3',4,4',5,5',5a',8',10,10',10a',11a-tetradecahydro-1H,1'H-3,3'-bibenzo[b]fluoren-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside ; BMRB 25882 2 4JF 'Three letter code' 25882 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 4JF $chem_comp_4JF 25882 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 25882 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . 25882 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 25882 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') . 'chemical synthesis' . . . . . . . . . . . . . . . . 25882 1 2 2 $entity_4JF . 'chemical synthesis' . . . . . . . . . . . . . . . . 25882 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_4JF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_4JF _Chem_comp.Entry_ID 25882 _Chem_comp.ID 4JF _Chem_comp.Provenance PDB _Chem_comp.Name ; (1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11'-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino-hexopyranosyl]oxy}[2,2',3,3',4,4',5,5',5a,8,10,10',10a,11a'-tetradecahydro-1H,1'H-[3,3'-bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside ; _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code 4JF _Chem_comp.PDB_code 4JF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2016-03-19 _Chem_comp.Modified_date 2016-03-19 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 4JF _Chem_comp.Number_atoms_all 188 _Chem_comp.Number_atoms_nh 98 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C68H90N6O24/c1-13-67(97-37-21-33(89-11)57(81)25(5)93-37)51(63(87)45-43-47(61(85)41-29(77)17-15-27(75)39(41)59(43)83)53(71-69)49(45)65(67)95-35-19-31(79)55(73(7)8)23(3)91-35)52-64(88)46-44-48(62(86)42-30(78)18-16-28(76)40(42)60(44)84)54(72-70)50(46)66(96-36-20-32(80)56(74(9)10)24(4)92-36)68(52,14-2)98-38-22-34(90-12)58(82)26(6)94-38/h15-17,23-26,31-38,40,48-49,51-52,55-58,65-66,71-72,75-82H,13-14,18-22,69-70H2,1-12H3/t23-,24-,25-,26-,31-,32-,33-,34-,35+,36+,37-,38-,40-,48+,49-,51-,52-,55-,56-,57-,58-,65+,66+,67-,68-/m0/s1 ; _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 'Lomaiviticin A' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C68 H90 N6 O24' _Chem_comp.Formula_weight 1375.468 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2N96 _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 ; CCC1(C(C(=O)C2=C3C(=O)c4c(ccc(c4C(=O)C3=C(C2C1OC5CC(C(C(O5)C)N(C)C)O)NN)O)O)C6C(=O)C7=C8C(C(=C7C(C6(CC)OC9CC(C(C(O9)C)O)OC)OC1CC(C(C(O1)C)N(C)C)O)NN)C(=O)C1=C(CC=C(C1C8=O)O)O)OC1CC(C(C(O1)C)O)OC ; SMILES 'OpenEye OEToolkits' 1.7.6 25882 4JF ; CC[C@@]1(O[C@H]2C[C@H](OC)[C@@H](O)[C@H](C)O2)[C@H](O[C@@H]3C[C@H](O)[C@H]([C@H](C)O3)N(C)C)[C@@H]4C(=C5C(=O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[C@@H]1[C@H]7C(=O)C8=C9[C@@H](C(=O)C%10=C(O)CC=C(O)[C@@H]%10C9=O)C(=C8[C@@H](O[C@@H]%11C[C@H](O)[C@H]([C@H](C)O%11)N(C)C)[C@@]7(CC)O[C@H]%12C[C@H](OC)[C@@H](O)[C@H](C)O%12)NN)NN ; SMILES_CANONICAL CACTVS 3.385 25882 4JF ; CC[C@@]1([C@H](C(=O)C2=C3C(=O)c4c(ccc(c4C(=O)C3=C(C2[C@H]1O[C@@H]5C[C@@H]([C@H]([C@@H](O5)C)N(C)C)O)NN)O)O)[C@H]6C(=O)C7=C8C(C(=C7[C@H]([C@@]6(CC)O[C@H]9C[C@@H]([C@H]([C@@H](O9)C)O)OC)O[C@@H]1C[C@@H]([C@H]([C@@H](O1)C)N(C)C)O)NN)C(=O)C1=C(CC=C(C1C8=O)O)O)O[C@H]1C[C@@H]([C@H]([C@@H](O1)C)O)OC ; SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.6 25882 4JF ; CC[C]1(O[CH]2C[CH](OC)[CH](O)[CH](C)O2)[CH](O[CH]3C[CH](O)[CH]([CH](C)O3)N(C)C)[CH]4C(=C5C(=O)c6c(O)ccc(O)c6C(=O)C5=C4C(=O)[CH]1[CH]7C(=O)C8=C9[CH](C(=O)C%10=C(O)CC=C(O)[CH]%10C9=O)C(=C8[CH](O[CH]%11C[CH](O)[CH]([CH](C)O%11)N(C)C)[C]7(CC)O[CH]%12C[CH](OC)[CH](O)[CH](C)O%12)NN)NN ; SMILES CACTVS 3.385 25882 4JF ; InChI=1S/C68H90N6O24/c1-13-67(97-37-21-33(89-11)57(81)25(5)93-37)51(63(87)45-43-47(61(85)41-29(77)17-15-27(75)39(41)59(43)83)53(71-69)49(45)65(67)95-35-19-31(79)55(73(7)8)23(3)91-35)52-64(88)46-44-48(62(86)42-30(78)18-16-28(76)40(42)60(44)84)54(72-70)50(46)66(96-36-20-32(80)56(74(9)10)24(4)92-36)68(52,14-2)98-38-22-34(90-12)58(82)26(6)94-38/h15-17,23-26,31-38,40,48-49,51-52,55-58,65-66,71-72,75-82H,13-14,18-22,69-70H2,1-12H3/t23-,24-,25-,26-,31-,32-,33-,34-,35+,36+,37-,38-,40-,48+,49-,51-,52-,55-,56-,57-,58-,65+,66+,67-,68-/m0/s1 ; InChI InChI 1.03 25882 4JF TTYVEDUKUXXBDV-HRGUNLHYSA-N InChIKey InChI 1.03 25882 4JF ; c2c(c1C(C=%12C(C(c1c(c2)O)=O)=C4C(C(OC3OC(C(C(C3)O)N(C)C)C)C(C(C4=O)C5C(=O)C=8C(C(C5(CC)OC6CC(OC)C(C(C)O6)O)OC7CC(C(C(O7)C)N(C)C)O)=C(C9C=8C(=O)C%10C(=CCC(=C%10C9=O)O)O)NN)(CC)OC%11OC(C)C(C(C%11)OC)O)C=%12NN)=O)O ; SMILES ACDLabs 12.01 25882 4JF 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 ; (1R,1'R,2S,2'S,3R,3'R,5aR,10aR,11a'S)-2'-[(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-2,2'-diethyl-11,11'-dihydrazinyl-6,6',9,9'-tetrahydroxy-4,4',5,5',10,10'-hexaoxo-1,1'-bis{[2,4,6-trideoxy-4-(dimethylamino)-beta-L-arabino-hexopyranosyl]oxy}[2,2',3,3',4,4',5,5',5a,8,10,10',10a,11a'-tetradecahydro-1H,1'H-[3,3'-bibenzo[b]fluorene]]-2-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside ; 'SYSTEMATIC NAME' ACDLabs 12.01 25882 4JF ; (1R,2S,3R)-11-diazanyl-3-[(1R,2S,3R)-11-diazanyl-1-[(2R,4S,5R,6S)-5-(dimethylamino)-6-methyl-4-oxidanyl-oxan-2-yl]oxy-2-ethyl-2-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6,9-bis(oxidanyl)-4,5,10-tris(oxidanylidene)-3,5a,8,10a-tetrahydro-1H-benzo[b]fluoren-3-yl]-1-[(2R,4S,5R,6S)-5-(dimethylamino)-6-methyl-4-oxidanyl-oxan-2-yl]oxy-2-ethyl-2-[(2S,4S,5S,6S)-4-methoxy-6-methyl-5-oxidanyl-oxan-2-yl]oxy-6,9-bis(oxidanyl)-3,11a-dihydro-1H-benzo[b]fluorene-4,5,10-trione ; 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.6 25882 4JF 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 C1 C1 C1 C1 . C . . N 0 . . . 1 yes no . . . . 26.462 . 26.387 . 22.913 . 5.398 6.412 -0.972 1 . 25882 4JF C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 26.277 . 26.475 . 24.267 . 5.025 5.432 -1.890 2 . 25882 4JF C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . 25.689 . 27.590 . 24.856 . 4.373 4.281 -1.449 3 . 25882 4JF C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 25.178 . 28.606 . 24.065 . 4.097 4.118 -0.073 4 . 25882 4JF C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . 25.403 . 28.594 . 22.685 . 4.478 5.113 0.831 5 . 25882 4JF C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 26.112 . 27.511 . 22.148 . 5.132 6.253 0.371 6 . 25882 4JF C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 24.361 . 29.733 . 24.627 . 3.409 2.898 0.413 7 . 25882 4JF C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 25.452 . 27.655 . 26.301 . 3.973 3.234 -2.424 8 . 25882 4JF C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 24.265 . 29.784 . 26.010 . 2.513 2.234 -0.583 9 . 25882 4JF C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . 24.860 . 28.808 . 26.824 . 2.804 2.420 -2.031 10 . 25882 4JF O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . 23.925 . 30.685 . 23.945 . 3.562 2.468 1.540 11 . 25882 4JF O14 O14 O14 O14 . O . . N 0 . . . 1 no no . . . . 25.751 . 26.696 . 27.035 . 4.566 3.059 -3.473 12 . 25882 4JF O15 O15 O15 O15 . O . . N 0 . . . 1 no no . . . . 24.915 . 29.563 . 21.797 . 4.216 4.967 2.154 13 . 25882 4JF O17 O17 O17 O17 . O . . N 0 . . . 1 no no . . . . 26.688 . 25.412 . 25.006 . 5.295 5.598 -3.209 14 . 25882 4JF C19 C19 C19 C19 . C . . N 0 . . . 1 no no . . . . 23.721 . 30.786 . 26.910 . 1.454 1.421 -0.439 15 . 25882 4JF C20 C20 C20 C20 . C . . S 0 . . . 1 no no . . . . 24.074 . 30.438 . 28.214 . 0.892 1.124 -1.828 16 . 25882 4JF C21 C21 C21 C21 . C . . N 0 . . . 1 no no . . . . 24.837 . 29.278 . 28.126 . 1.881 1.751 -2.786 17 . 25882 4JF C22 C22 C22 C22 . C . . N 0 . . . 1 no no . . . . 23.126 . 32.064 . 26.629 . 0.847 0.812 0.690 18 . 25882 4JF N23 N23 N23 N23 . N . . N 0 . . . 1 no no . . . . 25.436 . 28.779 . 29.146 . 1.857 1.665 -4.132 19 . 25882 4JF N24 N24 N24 N24 . N . . N 0 . . . 1 no no . . . . 25.954 . 28.364 . 30.081 . 2.761 2.369 -4.877 20 . 25882 4JF O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . 25.323 . 31.917 . 29.499 . 2.185 -0.869 -2.180 21 . 25882 4JF C26 C26 C26 C26 . C . . R 0 . . . 1 no no . . . . 23.323 . 33.137 . 27.651 . -0.267 -0.152 0.297 22 . 25882 4JF C28 C28 C28 C28 . C . . S 0 . . . 1 no no . . . . 23.014 . 32.528 . 29.103 . 0.247 -1.093 -0.785 23 . 25882 4JF C29 C29 C29 C29 . C . . R 0 . . . 1 no no . . . . 23.950 . 31.349 . 29.395 . 0.853 -0.391 -1.989 24 . 25882 4JF C31 C31 C31 C31 . C . . N 0 . . . 1 no no . . . . 21.455 . 32.239 . 29.146 . -0.917 -1.963 -1.265 25 . 25882 4JF C34 C34 C34 C34 . C . . N 0 . . . 1 no no . . . . 21.027 . 30.910 . 29.893 . -0.411 -2.963 -2.306 26 . 25882 4JF O38 O38 O38 O38 . O . . N 0 . . . 1 no no . . . . 22.393 . 32.304 . 25.669 . 1.178 1.032 1.838 27 . 25882 4JF C39 C39 C39 C39 . C . . R 0 . . . 1 no no . . . . 24.689 . 33.870 . 27.461 . -0.696 -0.964 1.520 28 . 25882 4JF C41 C41 C41 C41 . C . . N 0 . . . 1 no no . . . . 25.774 . 33.019 . 26.720 . -1.406 -0.058 2.512 29 . 25882 4JF C42 C42 C42 C42 . C . . S 0 . . . 1 no no . . . . 24.588 . 35.341 . 26.837 . -1.664 -2.070 1.090 30 . 25882 4JF O43 O43 O43 O43 . O . . N 0 . . . 1 no no . . . . 26.490 . 32.252 . 27.324 . -0.871 0.341 3.520 31 . 25882 4JF C44 C44 C44 C44 . C . . N 0 . . . 1 no no . . . . 25.828 . 33.201 . 25.384 . -2.808 0.306 2.155 32 . 25882 4JF C45 C45 C45 C45 . C . . N 0 . . . 1 no no . . . . 25.117 . 34.189 . 24.633 . -3.490 -0.380 1.109 33 . 25882 4JF C46 C46 C46 C46 . C . . R 0 . . . 1 no no . . . . 24.263 . 35.265 . 25.316 . -2.833 -1.486 0.296 34 . 25882 4JF C48 C48 C48 C48 . C . . N 0 . . . 1 no no . . . . 26.019 . 36.023 . 27.071 . -2.204 -2.780 2.334 35 . 25882 4JF C51 C51 C51 C51 . C . . N 0 . . . 1 no no . . . . 26.471 . 37.099 . 26.133 . -3.342 -3.720 1.931 36 . 25882 4JF O55 O55 O55 O55 . O . . N 0 . . . 1 no no . . . . 22.890 . 34.856 . 25.031 . -2.350 -0.949 -0.937 37 . 25882 4JF C56 C56 C56 C56 . C . . N 0 . . . 1 no no . . . . 25.532 . 34.163 . 23.326 . -4.745 0.098 0.951 38 . 25882 4JF C57 C57 C57 C57 . C . . R 0 . . . 1 no no . . . . 26.408 . 33.103 . 23.208 . -4.964 1.140 2.016 39 . 25882 4JF C58 C58 C58 C58 . C . . N 0 . . . 1 no no . . . . 26.650 . 32.503 . 24.412 . -3.587 1.302 2.655 40 . 25882 4JF C59 C59 C59 C59 . C . . N 0 . . . 1 no no . . . . 26.952 . 32.524 . 21.979 . -5.314 2.488 1.426 41 . 25882 4JF C60 C60 C60 C60 . C . . N 0 . . . 1 no no . . . . 27.538 . 31.361 . 24.614 . -3.302 2.390 3.503 42 . 25882 4JF O61 O61 O61 O61 . O . . N 0 . . . 1 no no . . . . 26.595 . 33.045 . 20.968 . -5.842 2.591 0.337 43 . 25882 4JF O62 O62 O62 O62 . O . . N 0 . . . 1 no no . . . . 27.906 . 30.842 . 25.686 . -2.257 2.492 4.116 44 . 25882 4JF C63 C63 C63 C63 . C . . N 0 . . . 1 no no . . . . 28.893 . 29.410 . 20.975 . -4.862 6.122 2.401 45 . 25882 4JF C64 C64 C64 C64 . C . . N 0 . . . 1 no no . . . . 29.011 . 28.819 . 22.229 . -4.093 5.876 3.659 46 . 25882 4JF C65 C65 C65 C65 . C . . N 0 . . . 1 no no . . . . 28.547 . 29.360 . 23.410 . -3.893 4.694 4.175 47 . 25882 4JF C66 C66 C66 C66 . C . . R 0 . . . 1 no no . . . . 28.018 . 30.650 . 23.343 . -4.411 3.426 3.587 48 . 25882 4JF C67 C67 C67 C67 . C . . N 0 . . . 1 no no . . . . 27.861 . 31.315 . 22.116 . -4.992 3.631 2.211 49 . 25882 4JF C68 C68 C68 C68 . C . . N 0 . . . 1 no no . . . . 28.309 . 30.677 . 20.914 . -5.217 4.848 1.702 50 . 25882 4JF O71 O71 O71 O71 . O . . N 0 . . . 1 no no . . . . 28.658 . 28.646 . 24.601 . -3.168 4.617 5.320 51 . 25882 4JF O73 O73 O73 O73 . O . . N 0 . . . 1 no no . . . . 27.949 . 31.205 . 19.707 . -5.797 4.931 0.490 52 . 25882 4JF N75 N75 N75 N75 . N . . N 0 . . . 1 no no . . . . 25.180 . 34.981 . 22.357 . -5.647 -0.292 0.001 53 . 25882 4JF N76 N76 N76 N76 . N . . N 0 . . . 1 no no . . . . 24.808 . 35.760 . 21.660 . -5.286 -1.204 -0.950 54 . 25882 4JF C77 C77 C77 C77 . C . . S 0 . . . 1 no no . . . . 25.837 . 31.515 . 33.129 . 4.071 -0.435 0.899 55 . 25882 4JF C78 C78 C78 C78 . C . . R 0 . . . 1 no no . . . . 25.905 . 32.144 . 30.830 . 3.148 -0.273 -1.308 56 . 25882 4JF C79 C79 C79 C79 . C . . N 0 . . . 1 no no . . . . 27.345 . 31.661 . 30.634 . 4.536 -0.356 -1.948 57 . 25882 4JF C80 C80 C80 C80 . C . . S 0 . . . 1 no no . . . . 28.120 . 31.910 . 31.942 . 5.570 0.231 -0.982 58 . 25882 4JF C81 C81 C81 C81 . C . . R 0 . . . 1 no no . . . . 27.401 . 31.314 . 33.129 . 5.497 -0.524 0.348 59 . 25882 4JF O88 O88 O88 O88 . O . . N 0 . . . 1 no no . . . . 25.308 . 31.291 . 31.842 . 3.157 -0.969 -0.061 60 . 25882 4JF C89 C89 C89 C89 . C . . N 0 . . . 1 no no . . . . 25.157 . 30.563 . 34.159 . 3.975 -1.238 2.198 61 . 25882 4JF N93 N93 N93 N93 . N . . N 0 . . . 1 no no . . . . 27.894 . 31.785 . 34.496 . 6.432 0.078 1.307 62 . 25882 4JF O94 O94 O94 O94 . O . . N 0 . . . 1 no no . . . . 29.436 . 31.434 . 31.934 . 6.879 0.092 -1.540 63 . 25882 4JF C96 C96 C96 C96 . C . . N 0 . . . 1 no no . . . . 27.657 . 33.223 . 34.809 . 7.813 0.010 0.810 64 . 25882 4JF C0A C0A C0A C0A . C . . N 0 . . . 1 no no . . . . 29.127 . 31.090 . 35.005 . 6.052 1.463 1.615 65 . 25882 4JF C4A C4A C4A C4A . C . . R 0 . . . 1 no no . . . . 21.968 . 35.813 . 24.558 . -3.342 -0.862 -1.962 66 . 25882 4JF C5A C5A C5A C5A . C . . N 0 . . . 1 no no . . . . 20.827 . 35.100 . 23.847 . -2.660 -0.664 -3.318 67 . 25882 4JF C6A C6A C6A C6A . C . . S 0 . . . 1 no no . . . . 19.700 . 36.036 . 23.508 . -3.731 -0.511 -4.402 68 . 25882 4JF C7A C7A C7A C7A . C . . R 0 . . . 1 no no . . . . 20.318 . 37.053 . 22.453 . -4.649 0.659 -4.036 69 . 25882 4JF C8A C8A C8A C8A . C . . S 0 . . . 1 no no . . . . 21.584 . 37.718 . 23.062 . -5.255 0.409 -2.653 70 . 25882 4JF O5B O5B O5B O5B . O . . N 0 . . . 1 no no . . . . 22.459 . 36.656 . 23.561 . -4.205 0.246 -1.697 71 . 25882 4JF O6B O6B O6B O6B . O . . N 0 . . . 1 no no . . . . 18.597 . 35.314 . 22.988 . -3.104 -0.254 -5.660 72 . 25882 4JF N8B N8B N8B N8B . N . . N 0 . . . 1 no no . . . . 19.215 . 37.986 . 22.020 . -5.725 0.768 -5.031 73 . 25882 4JF C9B C9B C9B C9B . C . . N 0 . . . 1 no no . . . . 18.949 . 39.181 . 22.928 . -5.179 1.009 -6.373 74 . 25882 4JF C3C C3C C3C C3C . C . . N 0 . . . 1 no no . . . . 19.486 . 38.595 . 20.620 . -6.579 -0.427 -5.016 75 . 25882 4JF C7C C7C C7C C7C . C . . N 0 . . . 1 no no . . . . 22.392 . 38.600 . 22.027 . -6.126 1.602 -2.254 76 . 25882 4JF O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 23.598 . 36.037 . 27.622 . -0.967 -3.015 0.275 77 . 25882 4JF O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . 23.215 . 33.699 . 30.057 . 1.241 -1.944 -0.212 78 . 25882 4JF C3D C3D C3D C3D . C . . S 0 . . . 1 no no . . . . 23.053 . 33.453 . 31.464 . 0.708 -3.050 0.520 79 . 25882 4JF C4D C4D C4D C4D . C . . N 0 . . . 1 no no . . . . 23.699 . 34.484 . 32.442 . 1.817 -4.074 0.778 80 . 25882 4JF C6D C6D C6D C6D . C . . S 0 . . . 1 no no . . . . 22.938 . 35.834 . 32.636 . 2.907 -3.428 1.640 81 . 25882 4JF C9D C9D C9D C9D . C . . S 0 . . . 1 no no . . . . 20.922 . 34.667 . 31.611 . 1.150 -1.935 2.596 82 . 25882 4JF C0E C0E C0E C0E . C . . S 0 . . . 1 no no . . . . 21.383 . 35.635 . 32.690 . 2.277 -2.913 2.938 83 . 25882 4JF O4E O4E O4E O4E . O . . N 0 . . . 1 no no . . . . 21.642 . 33.493 . 31.791 . 0.187 -2.589 1.768 84 . 25882 4JF C5E C5E C5E C5E . C . . N 0 . . . 1 no no . . . . 19.422 . 34.239 . 31.766 . 0.477 -1.462 3.886 85 . 25882 4JF O9E O9E O9E O9E . O . . N 0 . . . 1 no no . . . . 20.869 . 36.950 . 32.447 . 3.270 -2.245 3.718 86 . 25882 4JF O1F O1F O1F O1F . O . . N 0 . . . 1 no no . . . . 23.425 . 36.423 . 33.862 . 3.910 -4.398 1.947 87 . 25882 4JF C2F C2F C2F C2F . C . . N 0 . . . 1 no no . . . . 24.766 . 37.094 . 33.703 . 5.028 -4.379 1.056 88 . 25882 4JF C6F C6F C6F C6F . C . . S 0 . . . 1 no no . . . . 23.264 . 37.445 . 27.305 . -1.783 -4.089 -0.197 89 . 25882 4JF C7F C7F C7F C7F . C . . N 0 . . . 1 no no . . . . 21.789 . 37.738 . 27.673 . -1.048 -4.836 -1.313 90 . 25882 4JF C9F C9F C9F C9F . C . . S 0 . . . 1 no no . . . . 21.611 . 37.870 . 29.179 . 0.240 -5.443 -0.748 91 . 25882 4JF C2G C2G C2G C2G . C . . S 0 . . . 1 no no . . . . 24.084 . 38.391 . 29.399 . -0.884 -5.552 1.477 92 . 25882 4JF C3G C3G C3G C3G . C . . S 0 . . . 1 no no . . . . 22.686 . 38.824 . 29.720 . -0.113 -6.358 0.428 93 . 25882 4JF O7G O7G O7G O7G . O . . N 0 . . . 1 no no . . . . 24.112 . 38.425 . 27.950 . -2.053 -4.990 0.879 94 . 25882 4JF O8G O8G O8G O8G . O . . N 0 . . . 1 no no . . . . 22.534 . 38.893 . 31.089 . 1.086 -6.874 1.009 95 . 25882 4JF O0H O0H O0H O0H . O . . N 0 . . . 1 no no . . . . 20.242 . 38.365 . 29.513 . 0.896 -6.204 -1.765 96 . 25882 4JF C1H C1H C1H C1H . C . . N 0 . . . 1 no no . . . . 19.254 . 37.279 . 29.499 . 1.906 -5.481 -2.472 97 . 25882 4JF C5H C5H C5H C5H . C . . N 0 . . . 1 no no . . . . 25.149 . 39.406 . 29.799 . -1.293 -6.473 2.629 98 . 25882 4JF H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 26.859 . 25.493 . 22.454 . 5.903 7.303 -1.316 99 . 25882 4JF H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . 26.400 . 27.542 . 21.107 . 5.426 7.021 1.070 100 . 25882 4JF H16 H16 H16 H16 . H . . N 0 . . . 1 no no . . . . 24.436 . 30.225 . 22.282 . 4.920 4.526 2.648 101 . 25882 4JF H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . 26.477 . 25.561 . 25.920 . 6.154 5.246 -3.481 102 . 25882 4JF H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 23.133 . 29.908 . 28.421 . -0.103 1.553 -1.946 103 . 25882 4JF H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 25.019 . 27.888 . 28.968 . 1.199 1.104 -4.571 104 . 25882 4JF H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 26.490 . 27.556 . 29.835 . 2.570 2.271 -5.863 105 . 25882 4JF H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . 26.560 . 29.062 . 30.464 . 2.774 3.341 -4.606 106 . 25882 4JF H27 H27 H27 H27 . H . . N 0 . . . 1 no no . . . . 22.544 . 33.893 . 27.474 . -1.118 0.412 -0.084 107 . 25882 4JF H30 H30 H30 H30 . H . . N 0 . . . 1 no no . . . . 23.651 . 30.810 . 30.306 . 0.263 -0.635 -2.873 108 . 25882 4JF H33 H33 H33 H33 . H . . N 0 . . . 1 no no . . . . 20.968 . 33.085 . 29.653 . -1.340 -2.504 -0.418 109 . 25882 4JF H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 21.094 . 32.176 . 28.109 . -1.684 -1.330 -1.711 110 . 25882 4JF H37 H37 H37 H37 . H . . N 0 . . . 1 no no . . . . 19.932 . 30.809 . 29.863 . 0.239 -3.693 -1.824 111 . 25882 4JF H35 H35 H35 H35 . H . . N 0 . . . 1 no no . . . . 21.489 . 30.045 . 29.395 . -1.259 -3.475 -2.760 112 . 25882 4JF H36 H36 H36 H36 . H . . N 0 . . . 1 no no . . . . 21.363 . 30.953 . 30.940 . 0.148 -2.432 -3.077 113 . 25882 4JF H40 H40 H40 H40 . H . . N 0 . . . 1 no no . . . . 25.082 . 34.020 . 28.477 . 0.181 -1.408 1.992 114 . 25882 4JF H47 H47 H47 H47 . H . . N 0 . . . 1 no no . . . . 24.473 . 36.242 . 24.856 . -3.564 -2.269 0.090 115 . 25882 4JF H50 H50 H50 H50 . H . . N 0 . . . 1 no no . . . . 26.770 . 35.220 . 27.027 . -1.404 -3.356 2.799 116 . 25882 4JF H49 H49 H49 H49 . H . . N 0 . . . 1 no no . . . . 26.007 . 36.459 . 28.081 . -2.577 -2.039 3.041 117 . 25882 4JF H53 H53 H53 H53 . H . . N 0 . . . 1 no no . . . . 27.467 . 37.455 . 26.435 . -4.177 -3.135 1.546 118 . 25882 4JF H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 26.520 . 36.697 . 25.110 . -2.991 -4.405 1.159 119 . 25882 4JF H54 H54 H54 H54 . H . . N 0 . . . 1 no no . . . . 25.758 . 37.936 . 26.164 . -3.668 -4.289 2.801 120 . 25882 4JF H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . 27.279 . 33.764 . 23.322 . -5.704 0.811 2.746 121 . 25882 4JF H69 H69 H69 H69 . H . . N 0 . . . 1 no no . . . . 28.288 . 28.737 . 20.349 . -5.779 6.659 2.645 122 . 25882 4JF H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . 29.905 . 29.493 . 20.553 . -4.260 6.736 1.732 123 . 25882 4JF H70 H70 H70 H70 . H . . N 0 . . . 1 no no . . . . 29.505 . 27.860 . 22.282 . -3.676 6.729 4.174 124 . 25882 4JF H9 H9 H9 H9 . H . . N 0 . . . 1 no no . . . . 29.022 . 31.083 . 23.465 . -5.202 3.040 4.230 125 . 25882 4JF H72 H72 H72 H72 . H . . N 0 . . . 1 no no . . . . 28.426 . 29.208 . 25.331 . -2.862 5.473 5.650 126 . 25882 4JF H74 H74 H74 H74 . H . . N 0 . . . 1 no no . . . . 27.396 . 31.965 . 19.846 . -5.952 5.818 0.137 127 . 25882 4JF H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 24.753 . 34.245 . 21.832 . -6.543 0.079 0.003 128 . 25882 4JF H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . 25.097 . 35.540 . 20.728 . -6.073 -1.452 -1.530 129 . 25882 4JF H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . 23.809 . 35.793 . 21.700 . -4.519 -0.860 -1.508 130 . 25882 4JF H82 H82 H82 H82 . H . . N 0 . . . 1 no no . . . . 25.634 . 32.550 . 33.441 . 3.823 0.608 1.097 131 . 25882 4JF H87 H87 H87 H87 . H . . N 0 . . . 1 no no . . . . 25.880 . 33.206 . 31.114 . 2.887 0.772 -1.140 132 . 25882 4JF H84 H84 H84 H84 . H . . N 0 . . . 1 no no . . . . 27.348 . 30.587 . 30.398 . 4.781 -1.398 -2.154 133 . 25882 4JF H83 H83 H83 H83 . H . . N 0 . . . 1 no no . . . . 27.816 . 32.218 . 29.811 . 4.543 0.212 -2.878 134 . 25882 4JF H85 H85 H85 H85 . H . . N 0 . . . 1 no no . . . . 28.144 . 32.999 . 32.093 . 5.355 1.287 -0.814 135 . 25882 4JF H86 H86 H86 H86 . H . . N 0 . . . 1 no no . . . . 27.569 . 30.228 . 33.091 . 5.761 -1.570 0.188 136 . 25882 4JF H92 H92 H92 H92 . H . . N 0 . . . 1 no no . . . . 25.576 . 30.745 . 35.160 . 4.748 -0.904 2.890 137 . 25882 4JF H91 H91 H91 H91 . H . . N 0 . . . 1 no no . . . . 24.074 . 30.754 . 34.175 . 2.994 -1.085 2.648 138 . 25882 4JF H90 H90 H90 H90 . H . . N 0 . . . 1 no no . . . . 25.341 . 29.518 . 33.869 . 4.114 -2.297 1.981 139 . 25882 4JF H95 H95 H95 H95 . H . . N 0 . . . 1 no no . . . . 29.847 . 31.623 . 32.769 . 6.995 0.541 -2.388 140 . 25882 4JF H97 H97 H97 H97 . H . . N 0 . . . 1 no no . . . . 28.049 . 33.450 . 35.811 . 7.907 0.622 -0.087 141 . 25882 4JF H98 H98 H98 H98 . H . . N 0 . . . 1 no no . . . . 28.169 . 33.850 . 34.064 . 8.494 0.382 1.576 142 . 25882 4JF H99 H99 H99 H99 . H . . N 0 . . . 1 no no . . . . 26.577 . 33.431 . 34.783 . 8.063 -1.024 0.573 143 . 25882 4JF H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 29.399 . 31.498 . 35.990 . 5.019 1.487 1.963 144 . 25882 4JF H1A H1A H1A H1A . H . . N 0 . . . 1 no no . . . . 28.928 . 30.012 . 35.097 . 6.707 1.856 2.392 145 . 25882 4JF H3A H3A H3A H3A . H . . N 0 . . . 1 no no . . . . 29.956 . 31.251 . 34.300 . 6.146 2.074 0.717 146 . 25882 4JF H1B H1B H1B H1B . H . . N 0 . . . 1 no no . . . . 21.557 . 36.398 . 25.394 . -3.927 -1.782 -1.980 147 . 25882 4JF H0B H0B H0B H0B . H . . N 0 . . . 1 no no . . . . 20.443 . 34.304 . 24.502 . -2.043 0.234 -3.287 148 . 25882 4JF H9A H9A H9A H9A . H . . N 0 . . . 1 no no . . . . 21.211 . 34.655 . 22.917 . -2.035 -1.528 -3.541 149 . 25882 4JF H4B H4B H4B H4B . H . . N 0 . . . 1 no no . . . . 19.408 . 36.601 . 24.406 . -4.317 -1.428 -4.467 150 . 25882 4JF H2B H2B H2B H2B . H . . N 0 . . . 1 no no . . . . 20.636 . 36.465 . 21.579 . -4.072 1.584 -4.020 151 . 25882 4JF H3B H3B H3B H3B . H . . N 0 . . . 1 no no . . . . 21.273 . 38.365 . 23.895 . -5.865 -0.493 -2.680 152 . 25882 4JF H7B H7B H7B H7B . H . . N 0 . . . 1 no no . . . . 18.264 . 34.722 . 23.652 . -2.503 -0.954 -5.951 153 . 25882 4JF H0C H0C H0C H0C . H . . N 0 . . . 1 no no . . . . 18.746 . 38.828 . 23.950 . -4.459 0.228 -6.617 154 . 25882 4JF H2C H2C H2C H2C . H . . N 0 . . . 1 no no . . . . 19.831 . 39.839 . 22.936 . -5.989 0.997 -7.102 155 . 25882 4JF H1C H1C H1C H1C . H . . N 0 . . . 1 no no . . . . 18.078 . 39.739 . 22.553 . -4.684 1.980 -6.395 156 . 25882 4JF H5C H5C H5C H5C . H . . N 0 . . . 1 no no . . . . 18.659 . 39.267 . 20.345 . -7.095 -0.493 -4.058 157 . 25882 4JF H6C H6C H6C H6C . H . . N 0 . . . 1 no no . . . . 20.427 . 39.163 . 20.644 . -7.312 -0.360 -5.820 158 . 25882 4JF H4C H4C H4C H4C . H . . N 0 . . . 1 no no . . . . 19.564 . 37.787 . 19.878 . -5.963 -1.315 -5.159 159 . 25882 4JF H9C H9C H9C H9C . H . . N 0 . . . 1 no no . . . . 23.270 . 39.037 . 22.524 . -6.872 1.782 -3.029 160 . 25882 4JF H0D H0D H0D H0D . H . . N 0 . . . 1 no no . . . . 22.722 . 37.970 . 21.188 . -6.627 1.387 -1.311 161 . 25882 4JF H8C H8C H8C H8C . H . . N 0 . . . 1 no no . . . . 21.746 . 39.406 . 21.649 . -5.500 2.487 -2.139 162 . 25882 4JF H5D H5D H5D H5D . H . . N 0 . . . 1 no no . . . . 23.454 . 32.459 . 31.710 . -0.090 -3.517 -0.057 163 . 25882 4JF H7D H7D H7D H7D . H . . N 0 . . . 1 no no . . . . 23.782 . 34.003 . 33.428 . 1.403 -4.936 1.300 164 . 25882 4JF H8D H8D H8D H8D . H . . N 0 . . . 1 no no . . . . 24.705 . 34.719 . 32.063 . 2.246 -4.393 -0.172 165 . 25882 4JF H1E H1E H1E H1E . H . . N 0 . . . 1 no no . . . . 23.173 . 36.490 . 31.785 . 3.355 -2.596 1.097 166 . 25882 4JF H2E H2E H2E H2E . H . . N 0 . . . 1 no no . . . . 21.080 . 35.104 . 30.614 . 1.562 -1.076 2.066 167 . 25882 4JF H3E H3E H3E H3E . H . . N 0 . . . 1 no no . . . . 21.092 . 35.264 . 33.684 . 1.872 -3.752 3.504 168 . 25882 4JF H7E H7E H7E H7E . H . . N 0 . . . 1 no no . . . . 18.774 . 35.118 . 31.637 . -0.005 -2.308 4.376 169 . 25882 4JF H8E H8E H8E H8E . H . . N 0 . . . 1 no no . . . . 19.175 . 33.486 . 31.003 . 1.227 -1.036 4.552 170 . 25882 4JF H6E H6E H6E H6E . H . . N 0 . . . 1 no no . . . . 19.264 . 33.812 . 32.767 . -0.271 -0.705 3.649 171 . 25882 4JF H0F H0F H0F H0F . H . . N 0 . . . 1 no no . . . . 21.168 . 37.538 . 33.130 . 2.926 -1.826 4.519 172 . 25882 4JF H4F H4F H4F H4F . H . . N 0 . . . 1 no no . . . . 25.080 . 37.520 . 34.667 . 5.702 -5.200 1.302 173 . 25882 4JF H3F H3F H3F H3F . H . . N 0 . . . 1 no no . . . . 25.509 . 36.354 . 33.370 . 4.677 -4.492 0.031 174 . 25882 4JF H5F H5F H5F H5F . H . . N 0 . . . 1 no no . . . . 24.688 . 37.897 . 32.955 . 5.558 -3.432 1.158 175 . 25882 4JF H8F H8F H8F H8F . H . . N 0 . . . 1 no no . . . . 23.355 . 37.575 . 26.217 . -2.721 -3.691 -0.583 176 . 25882 4JF H1G H1G H1G H1G . H . . N 0 . . . 1 no no . . . . 21.479 . 38.677 . 27.192 . -1.685 -5.630 -1.701 177 . 25882 4JF H0G H0G H0G H0G . H . . N 0 . . . 1 no no . . . . 21.158 . 36.914 . 27.308 . -0.801 -4.141 -2.116 178 . 25882 4JF H4G H4G H4G H4G . H . . N 0 . . . 1 no no . . . . 21.758 . 36.882 . 29.639 . 0.900 -4.646 -0.407 179 . 25882 4JF H5G H5G H5G H5G . H . . N 0 . . . 1 no no . . . . 24.307 . 37.393 . 29.804 . -0.250 -4.752 1.859 180 . 25882 4JF H6G H6G H6G H6G . H . . N 0 . . . 1 no no . . . . 22.517 . 39.814 . 29.271 . -0.732 -7.183 0.075 181 . 25882 4JF H9G H9G H9G H9G . H . . N 0 . . . 1 no no . . . . 23.188 . 39.478 . 31.452 . 0.937 -7.521 1.712 182 . 25882 4JF H3H H3H H3H H3H . H . . N 0 . . . 1 no no . . . . 18.262 . 37.682 . 29.749 . 1.446 -4.665 -3.029 183 . 25882 4JF H2H H2H H2H H2H . H . . N 0 . . . 1 no no . . . . 19.223 . 36.824 . 28.498 . 2.626 -5.075 -1.762 184 . 25882 4JF H4H H4H H4H H4H . H . . N 0 . . . 1 no no . . . . 19.537 . 36.516 . 30.240 . 2.415 -6.151 -3.164 185 . 25882 4JF H6H H6H H6H H6H . H . . N 0 . . . 1 no no . . . . 25.211 . 39.460 . 30.896 . -0.401 -6.903 3.084 186 . 25882 4JF H7H H7H H7H H7H . H . . N 0 . . . 1 no no . . . . 26.122 . 39.096 . 29.391 . -1.842 -5.899 3.375 187 . 25882 4JF H8H H8H H8H H8H . H . . N 0 . . . 1 no no . . . . 24.882 . 40.395 . 29.398 . -1.927 -7.273 2.247 188 . 25882 4JF stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING O73 C68 no N 1 . 25882 4JF 2 . SING C3C N8B no N 2 . 25882 4JF 3 . SING C68 C63 no N 3 . 25882 4JF 4 . DOUB C68 C67 no N 4 . 25882 4JF 5 . DOUB O61 C59 no N 5 . 25882 4JF 6 . SING C63 C64 no N 6 . 25882 4JF 7 . SING N76 N75 no N 7 . 25882 4JF 8 . SING O15 C5 no N 8 . 25882 4JF 9 . SING C59 C67 no N 9 . 25882 4JF 10 . SING C59 C57 no N 10 . 25882 4JF 11 . SING N8B C7A no N 11 . 25882 4JF 12 . SING N8B C9B no N 12 . 25882 4JF 13 . SING C7C C8A no N 13 . 25882 4JF 14 . SING C67 C66 no N 14 . 25882 4JF 15 . DOUB C6 C5 yes N 15 . 25882 4JF 16 . SING C6 C1 yes N 16 . 25882 4JF 17 . DOUB C64 C65 no N 17 . 25882 4JF 18 . SING N75 C56 no N 18 . 25882 4JF 19 . SING C7A C8A no N 19 . 25882 4JF 20 . SING C7A C6A no N 20 . 25882 4JF 21 . SING C5 C4 yes N 21 . 25882 4JF 22 . DOUB C1 C2 yes N 22 . 25882 4JF 23 . SING O6B C6A no N 23 . 25882 4JF 24 . SING C8A O5B no N 24 . 25882 4JF 25 . SING C57 C56 no N 25 . 25882 4JF 26 . SING C57 C58 no N 26 . 25882 4JF 27 . DOUB C56 C45 no N 27 . 25882 4JF 28 . SING C66 C65 no N 28 . 25882 4JF 29 . SING C66 C60 no N 29 . 25882 4JF 30 . SING C65 O71 no N 30 . 25882 4JF 31 . SING C6A C5A no N 31 . 25882 4JF 32 . SING O5B C4A no N 32 . 25882 4JF 33 . SING C5A C4A no N 33 . 25882 4JF 34 . DOUB O13 C9 no N 34 . 25882 4JF 35 . SING C4 C9 no N 35 . 25882 4JF 36 . DOUB C4 C3 yes N 36 . 25882 4JF 37 . SING C2 C3 yes N 37 . 25882 4JF 38 . SING C2 O17 no N 38 . 25882 4JF 39 . SING C58 C60 no N 39 . 25882 4JF 40 . DOUB C58 C44 no N 40 . 25882 4JF 41 . SING C4A O55 no N 41 . 25882 4JF 42 . DOUB C60 O62 no N 42 . 25882 4JF 43 . SING C9 C11 no N 43 . 25882 4JF 44 . SING C45 C46 no N 44 . 25882 4JF 45 . SING C45 C44 no N 45 . 25882 4JF 46 . SING C3 C10 no N 46 . 25882 4JF 47 . SING O55 C46 no N 47 . 25882 4JF 48 . SING C46 C42 no N 48 . 25882 4JF 49 . SING C44 C41 no N 49 . 25882 4JF 50 . DOUB O38 C22 no N 50 . 25882 4JF 51 . SING C11 C12 no N 51 . 25882 4JF 52 . DOUB C11 C19 no N 52 . 25882 4JF 53 . SING C51 C48 no N 53 . 25882 4JF 54 . SING C10 C12 no N 54 . 25882 4JF 55 . DOUB C10 O14 no N 55 . 25882 4JF 56 . SING C22 C19 no N 56 . 25882 4JF 57 . SING C22 C26 no N 57 . 25882 4JF 58 . DOUB C41 O43 no N 58 . 25882 4JF 59 . SING C41 C39 no N 59 . 25882 4JF 60 . DOUB C12 C21 no N 60 . 25882 4JF 61 . SING C42 C48 no N 61 . 25882 4JF 62 . SING C42 C39 no N 62 . 25882 4JF 63 . SING C42 O1D no N 63 . 25882 4JF 64 . SING C19 C20 no N 64 . 25882 4JF 65 . SING C6F O1D no N 65 . 25882 4JF 66 . SING C6F C7F no N 66 . 25882 4JF 67 . SING C6F O7G no N 67 . 25882 4JF 68 . SING C39 C26 no N 68 . 25882 4JF 69 . SING C26 C28 no N 69 . 25882 4JF 70 . SING C7F C9F no N 70 . 25882 4JF 71 . SING O7G C2G no N 71 . 25882 4JF 72 . SING C21 C20 no N 72 . 25882 4JF 73 . SING C21 N23 no N 73 . 25882 4JF 74 . SING C20 C29 no N 74 . 25882 4JF 75 . SING C28 C31 no N 75 . 25882 4JF 76 . SING C28 C29 no N 76 . 25882 4JF 77 . SING C28 O2D no N 77 . 25882 4JF 78 . SING N23 N24 no N 78 . 25882 4JF 79 . SING C31 C34 no N 79 . 25882 4JF 80 . SING C9F O0H no N 80 . 25882 4JF 81 . SING C9F C3G no N 81 . 25882 4JF 82 . SING C29 O25 no N 82 . 25882 4JF 83 . SING C2G C3G no N 83 . 25882 4JF 84 . SING C2G C5H no N 84 . 25882 4JF 85 . SING O25 C78 no N 85 . 25882 4JF 86 . SING C1H O0H no N 86 . 25882 4JF 87 . SING C3G O8G no N 87 . 25882 4JF 88 . SING O2D C3D no N 88 . 25882 4JF 89 . SING C79 C78 no N 89 . 25882 4JF 90 . SING C79 C80 no N 90 . 25882 4JF 91 . SING C78 O88 no N 91 . 25882 4JF 92 . SING C3D O4E no N 92 . 25882 4JF 93 . SING C3D C4D no N 93 . 25882 4JF 94 . SING C9D C5E no N 94 . 25882 4JF 95 . SING C9D O4E no N 95 . 25882 4JF 96 . SING C9D C0E no N 96 . 25882 4JF 97 . SING O88 C77 no N 97 . 25882 4JF 98 . SING O94 C80 no N 98 . 25882 4JF 99 . SING C80 C81 no N 99 . 25882 4JF 100 . SING C4D C6D no N 100 . 25882 4JF 101 . SING O9E C0E no N 101 . 25882 4JF 102 . SING C6D C0E no N 102 . 25882 4JF 103 . SING C6D O1F no N 103 . 25882 4JF 104 . SING C77 C81 no N 104 . 25882 4JF 105 . SING C77 C89 no N 105 . 25882 4JF 106 . SING C81 N93 no N 106 . 25882 4JF 107 . SING C2F O1F no N 107 . 25882 4JF 108 . SING N93 C96 no N 108 . 25882 4JF 109 . SING N93 C0A no N 109 . 25882 4JF 110 . SING C1 H7 no N 110 . 25882 4JF 111 . SING C6 H8 no N 111 . 25882 4JF 112 . SING O15 H16 no N 112 . 25882 4JF 113 . SING O17 H18 no N 113 . 25882 4JF 114 . SING C20 H1 no N 114 . 25882 4JF 115 . SING N23 H2 no N 115 . 25882 4JF 116 . SING N24 H3 no N 116 . 25882 4JF 117 . SING N24 H4 no N 117 . 25882 4JF 118 . SING C26 H27 no N 118 . 25882 4JF 119 . SING C29 H30 no N 119 . 25882 4JF 120 . SING C31 H33 no N 120 . 25882 4JF 121 . SING C31 H32 no N 121 . 25882 4JF 122 . SING C34 H37 no N 122 . 25882 4JF 123 . SING C34 H35 no N 123 . 25882 4JF 124 . SING C34 H36 no N 124 . 25882 4JF 125 . SING C39 H40 no N 125 . 25882 4JF 126 . SING C46 H47 no N 126 . 25882 4JF 127 . SING C48 H50 no N 127 . 25882 4JF 128 . SING C48 H49 no N 128 . 25882 4JF 129 . SING C51 H53 no N 129 . 25882 4JF 130 . SING C51 H52 no N 130 . 25882 4JF 131 . SING C51 H54 no N 131 . 25882 4JF 132 . SING C57 H5 no N 132 . 25882 4JF 133 . SING C63 H69 no N 133 . 25882 4JF 134 . SING C63 H6 no N 134 . 25882 4JF 135 . SING C64 H70 no N 135 . 25882 4JF 136 . SING C66 H9 no N 136 . 25882 4JF 137 . SING O71 H72 no N 137 . 25882 4JF 138 . SING O73 H74 no N 138 . 25882 4JF 139 . SING N75 H10 no N 139 . 25882 4JF 140 . SING N76 H11 no N 140 . 25882 4JF 141 . SING N76 H12 no N 141 . 25882 4JF 142 . SING C77 H82 no N 142 . 25882 4JF 143 . SING C78 H87 no N 143 . 25882 4JF 144 . SING C79 H84 no N 144 . 25882 4JF 145 . SING C79 H83 no N 145 . 25882 4JF 146 . SING C80 H85 no N 146 . 25882 4JF 147 . SING C81 H86 no N 147 . 25882 4JF 148 . SING C89 H92 no N 148 . 25882 4JF 149 . SING C89 H91 no N 149 . 25882 4JF 150 . SING C89 H90 no N 150 . 25882 4JF 151 . SING O94 H95 no N 151 . 25882 4JF 152 . SING C96 H97 no N 152 . 25882 4JF 153 . SING C96 H98 no N 153 . 25882 4JF 154 . SING C96 H99 no N 154 . 25882 4JF 155 . SING C0A H2A no N 155 . 25882 4JF 156 . SING C0A H1A no N 156 . 25882 4JF 157 . SING C0A H3A no N 157 . 25882 4JF 158 . SING C4A H1B no N 158 . 25882 4JF 159 . SING C5A H0B no N 159 . 25882 4JF 160 . SING C5A H9A no N 160 . 25882 4JF 161 . SING C6A H4B no N 161 . 25882 4JF 162 . SING C7A H2B no N 162 . 25882 4JF 163 . SING C8A H3B no N 163 . 25882 4JF 164 . SING O6B H7B no N 164 . 25882 4JF 165 . SING C9B H0C no N 165 . 25882 4JF 166 . SING C9B H2C no N 166 . 25882 4JF 167 . SING C9B H1C no N 167 . 25882 4JF 168 . SING C3C H5C no N 168 . 25882 4JF 169 . SING C3C H6C no N 169 . 25882 4JF 170 . SING C3C H4C no N 170 . 25882 4JF 171 . SING C7C H9C no N 171 . 25882 4JF 172 . SING C7C H0D no N 172 . 25882 4JF 173 . SING C7C H8C no N 173 . 25882 4JF 174 . SING C3D H5D no N 174 . 25882 4JF 175 . SING C4D H7D no N 175 . 25882 4JF 176 . SING C4D H8D no N 176 . 25882 4JF 177 . SING C6D H1E no N 177 . 25882 4JF 178 . SING C9D H2E no N 178 . 25882 4JF 179 . SING C0E H3E no N 179 . 25882 4JF 180 . SING C5E H7E no N 180 . 25882 4JF 181 . SING C5E H8E no N 181 . 25882 4JF 182 . SING C5E H6E no N 182 . 25882 4JF 183 . SING O9E H0F no N 183 . 25882 4JF 184 . SING C2F H4F no N 184 . 25882 4JF 185 . SING C2F H3F no N 185 . 25882 4JF 186 . SING C2F H5F no N 186 . 25882 4JF 187 . SING C6F H8F no N 187 . 25882 4JF 188 . SING C7F H1G no N 188 . 25882 4JF 189 . SING C7F H0G no N 189 . 25882 4JF 190 . SING C9F H4G no N 190 . 25882 4JF 191 . SING C2G H5G no N 191 . 25882 4JF 192 . SING C3G H6G no N 192 . 25882 4JF 193 . SING O8G H9G no N 193 . 25882 4JF 194 . SING C1H H3H no N 194 . 25882 4JF 195 . SING C1H H2H no N 195 . 25882 4JF 196 . SING C1H H4H no N 196 . 25882 4JF 197 . SING C5H H6H no N 197 . 25882 4JF 198 . SING C5H H7H no N 198 . 25882 4JF 199 . SING C5H H8H no N 199 . 25882 4JF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25882 _Sample.ID 1 _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(*GP*CP*TP*AP*TP*AP*GP*CP))-3')" 'natural abundance' . . 1 $DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') . DNA 2.2 . . uM . . . . 25882 1 2 'lomaiviticin A' 'natural abundance' . . 2 $entity_4JF . . 1.1 . . uM . . . . 25882 1 3 'sodium phospate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 25882 1 4 'sodium chloride' 'natural abundance' . . . . . salt 25 . . mM . . . . 25882 1 5 D2O [U-2H] . . . . . solvent 100 . . % . . . . 25882 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 25882 _Sample.ID 2 _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(*GP*CP*TP*AP*TP*AP*GP*CP))-3')" 'natural abundance' . . 1 $DNA_(5'-D(*GP*CP*TP*AP*TP*AP*GP*CP)-3') . DNA 2.2 . . uM . . . . 25882 2 2 'lomaiviticin A' 'natural abundance' . . 2 $entity_4JF . . 1.1 . . uM . . . . 25882 2 3 'sodium phospate' 'natural abundance' . . . . . buffer 10 . . mM . . . . 25882 2 4 'sodium chloride' 'natural abundance' . . . . . salt 25 . . mM . . . . 25882 2 5 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 25882 2 6 D2O [U-2H] . . . . . solvent 10 . . % . . . . 25882 2 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 25882 _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' 24 . mM 25882 1 pH 7.5 . pH 25882 1 pressure 1 . atm 25882 1 temperature 297 . K 25882 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 25882 _Software.ID 1 _Software.Name AMBER _Software.Version 14 _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' . . 25882 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25882 1 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 25882 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 25882 _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 Agilent DD2 . 800 . . . 25882 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 25882 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25882 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25882 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25882 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25882 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25882 1 6 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25882 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 25882 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.80 internal direct 1.0 . . . . . 25882 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 25882 _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 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 25882 1 5 '2D 1H-1H NOESY' 2 $sample_2 isotropic 25882 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $AMBER . . 25882 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 DG H1 H 1 12.93 0.02 . 1 . . . . 1 DG H1 . 25882 1 2 . 1 1 1 1 DG H1' H 1 5.97 0.02 . 1 . . . . 1 DG H1' . 25882 1 3 . 1 1 1 1 DG H2' H 1 2.66 0.02 . 2 . . . . 1 DG H2' . 25882 1 4 . 1 1 1 1 DG H2'' H 1 2.75 0.02 . 2 . . . . 1 DG H2'' . 25882 1 5 . 1 1 1 1 DG H3' H 1 4.83 0.02 . 1 . . . . 1 DG H3' . 25882 1 6 . 1 1 1 1 DG H4' H 1 4.23 0.02 . 1 . . . . 1 DG H4' . 25882 1 7 . 1 1 1 1 DG H5' H 1 3.72 0.02 . 2 . . . . 1 DG H5' . 25882 1 8 . 1 1 1 1 DG H5'' H 1 3.72 0.02 . 2 . . . . 1 DG H5'' . 25882 1 9 . 1 1 1 1 DG H8 H 1 7.96 0.02 . 1 . . . . 1 DG H8 . 25882 1 10 . 1 1 2 2 DC H1' H 1 6.03 0.02 . 1 . . . . 2 DC H1' . 25882 1 11 . 1 1 2 2 DC H2' H 1 2.12 0.02 . 2 . . . . 2 DC H2' . 25882 1 12 . 1 1 2 2 DC H2'' H 1 2.51 0.02 . 2 . . . . 2 DC H2'' . 25882 1 13 . 1 1 2 2 DC H3' H 1 4.78 0.02 . 1 . . . . 2 DC H3' . 25882 1 14 . 1 1 2 2 DC H4' H 1 4.2 0.02 . 1 . . . . 2 DC H4' . 25882 1 15 . 1 1 2 2 DC H5 H 1 5.36 0.02 . 1 . . . . 2 DC H5 . 25882 1 16 . 1 1 2 2 DC H5' H 1 4.19 0.02 . 2 . . . . 2 DC H5' . 25882 1 17 . 1 1 2 2 DC H5'' H 1 4.19 0.02 . 2 . . . . 2 DC H5'' . 25882 1 18 . 1 1 2 2 DC H6 H 1 7.51 0.02 . 1 . . . . 2 DC H6 . 25882 1 19 . 1 1 2 2 DC H41 H 1 6.69 0.02 . 2 . . . . 2 DC H41 . 25882 1 20 . 1 1 2 2 DC H42 H 1 8.33 0.02 . 2 . . . . 2 DC H42 . 25882 1 21 . 1 1 3 3 DT H1' H 1 5.67 0.02 . 1 . . . . 3 DT H1' . 25882 1 22 . 1 1 3 3 DT H2' H 1 2.01 0.02 . 2 . . . . 3 DT H2' . 25882 1 23 . 1 1 3 3 DT H2'' H 1 2.38 0.02 . 2 . . . . 3 DT H2'' . 25882 1 24 . 1 1 3 3 DT H3 H 1 13.02 0.02 . 1 . . . . 3 DT H3 . 25882 1 25 . 1 1 3 3 DT H3' H 1 4.87 0.02 . 1 . . . . 3 DT H3' . 25882 1 26 . 1 1 3 3 DT H5' H 1 4.11 0.02 . 2 . . . . 3 DT H5' . 25882 1 27 . 1 1 3 3 DT H5'' H 1 4.11 0.02 . 2 . . . . 3 DT H5'' . 25882 1 28 . 1 1 3 3 DT H6 H 1 7.31 0.02 . 1 . . . . 3 DT H6 . 25882 1 29 . 1 1 3 3 DT H71 H 1 1.64 0.02 . 1 . . . . 3 DT H71 . 25882 1 30 . 1 1 3 3 DT H72 H 1 1.64 0.02 . 1 . . . . 3 DT H72 . 25882 1 31 . 1 1 3 3 DT H73 H 1 1.64 0.02 . 1 . . . . 3 DT H73 . 25882 1 32 . 1 1 4 4 DA H1' H 1 5.92 0.02 . 1 . . . . 4 DA H1' . 25882 1 33 . 1 1 4 4 DA H2 H 1 8.34 0.02 . 1 . . . . 4 DA H2 . 25882 1 34 . 1 1 4 4 DA H2' H 1 2.62 0.02 . 2 . . . . 4 DA H2' . 25882 1 35 . 1 1 4 4 DA H2'' H 1 2.71 0.02 . 2 . . . . 4 DA H2'' . 25882 1 36 . 1 1 4 4 DA H3' H 1 5.09 0.02 . 1 . . . . 4 DA H3' . 25882 1 37 . 1 1 4 4 DA H4' H 1 4.34 0.02 . 1 . . . . 4 DA H4' . 25882 1 38 . 1 1 4 4 DA H5' H 1 4.15 0.02 . 2 . . . . 4 DA H5' . 25882 1 39 . 1 1 4 4 DA H5'' H 1 4.15 0.02 . 2 . . . . 4 DA H5'' . 25882 1 40 . 1 1 4 4 DA H8 H 1 8.33 0.02 . 1 . . . . 4 DA H8 . 25882 1 41 . 1 1 5 5 DT H1' H 1 5.97 0.02 . 1 . . . . 5 DT H1' . 25882 1 42 . 1 1 5 5 DT H2' H 1 2.13 0.02 . 2 . . . . 5 DT H2' . 25882 1 43 . 1 1 5 5 DT H2'' H 1 2.75 0.02 . 2 . . . . 5 DT H2'' . 25882 1 44 . 1 1 5 5 DT H3 H 1 11.11 0.02 . 1 . . . . 5 DT H3 . 25882 1 45 . 1 1 5 5 DT H3' H 1 4.84 0.02 . 1 . . . . 5 DT H3' . 25882 1 46 . 1 1 5 5 DT H4' H 1 4.02 0.02 . 1 . . . . 5 DT H4' . 25882 1 47 . 1 1 5 5 DT H5' H 1 3.72 0.02 . 2 . . . . 5 DT H5' . 25882 1 48 . 1 1 5 5 DT H5'' H 1 3.78 0.02 . 2 . . . . 5 DT H5'' . 25882 1 49 . 1 1 5 5 DT H6 H 1 6.94 0.02 . 1 . . . . 5 DT H6 . 25882 1 50 . 1 1 5 5 DT H71 H 1 1.7 0.02 . 1 . . . . 5 DT H71 . 25882 1 51 . 1 1 5 5 DT H72 H 1 1.7 0.02 . 1 . . . . 5 DT H72 . 25882 1 52 . 1 1 5 5 DT H73 H 1 1.7 0.02 . 1 . . . . 5 DT H73 . 25882 1 53 . 1 1 6 6 DA H1' H 1 6.41 0.02 . 1 . . . . 6 DA H1' . 25882 1 54 . 1 1 6 6 DA H2 H 1 7.28 0.02 . 1 . . . . 6 DA H2 . 25882 1 55 . 1 1 6 6 DA H2' H 1 2.45 0.02 . 2 . . . . 6 DA H2' . 25882 1 56 . 1 1 6 6 DA H2'' H 1 2.64 0.02 . 2 . . . . 6 DA H2'' . 25882 1 57 . 1 1 6 6 DA H3' H 1 4.93 0.02 . 1 . . . . 6 DA H3' . 25882 1 58 . 1 1 6 6 DA H4' H 1 4.23 0.02 . 1 . . . . 6 DA H4' . 25882 1 59 . 1 1 6 6 DA H5' H 1 4.11 0.02 . 2 . . . . 6 DA H5' . 25882 1 60 . 1 1 6 6 DA H5'' H 1 4.11 0.02 . 2 . . . . 6 DA H5'' . 25882 1 61 . 1 1 6 6 DA H8 H 1 7.86 0.02 . 1 . . . . 6 DA H8 . 25882 1 62 . 1 1 7 7 DG H1 H 1 13.1 0.02 . 1 . . . . 7 DG H1 . 25882 1 63 . 1 1 7 7 DG H1' H 1 5.81 0.02 . 1 . . . . 7 DG H1' . 25882 1 64 . 1 1 7 7 DG H2' H 1 2.49 0.02 . 2 . . . . 7 DG H2' . 25882 1 65 . 1 1 7 7 DG H2'' H 1 2.62 0.02 . 2 . . . . 7 DG H2'' . 25882 1 66 . 1 1 7 7 DG H3' H 1 4.94 0.02 . 1 . . . . 7 DG H3' . 25882 1 67 . 1 1 7 7 DG H4' H 1 4.3 0.02 . 1 . . . . 7 DG H4' . 25882 1 68 . 1 1 7 7 DG H5' H 1 4.15 0.02 . 2 . . . . 7 DG H5' . 25882 1 69 . 1 1 7 7 DG H5'' H 1 4.18 0.02 . 2 . . . . 7 DG H5'' . 25882 1 70 . 1 1 7 7 DG H8 H 1 7.64 0.02 . 1 . . . . 7 DG H8 . 25882 1 71 . 1 1 8 8 DC H1' H 1 6.14 0.02 . 1 . . . . 8 DC H1' . 25882 1 72 . 1 1 8 8 DC H2' H 1 2.11 0.02 . 2 . . . . 8 DC H2' . 25882 1 73 . 1 1 8 8 DC H2'' H 1 2.12 0.02 . 2 . . . . 8 DC H2'' . 25882 1 74 . 1 1 8 8 DC H3' H 1 4.48 0.02 . 1 . . . . 8 DC H3' . 25882 1 75 . 1 1 8 8 DC H4' H 1 4.18 0.02 . 1 . . . . 8 DC H4' . 25882 1 76 . 1 1 8 8 DC H5 H 1 5.32 0.02 . 1 . . . . 8 DC H5 . 25882 1 77 . 1 1 8 8 DC H5' H 1 4.02 0.02 . 2 . . . . 8 DC H5' . 25882 1 78 . 1 1 8 8 DC H5'' H 1 4.02 0.02 . 2 . . . . 8 DC H5'' . 25882 1 79 . 1 1 8 8 DC H6 H 1 7.37 0.02 . 1 . . . . 8 DC H6 . 25882 1 80 . 1 1 8 8 DC H41 H 1 6.55 0.02 . 2 . . . . 8 DC H41 . 25882 1 81 . 1 1 8 8 DC H42 H 1 8.11 0.02 . 2 . . . . 8 DC H42 . 25882 1 82 . 2 1 1 1 DG H1 H 1 12.93 0.02 . 1 . . . . 9 DG H1 . 25882 1 83 . 2 1 1 1 DG H1' H 1 5.97 0.02 . 1 . . . . 9 DG H1' . 25882 1 84 . 2 1 1 1 DG H2' H 1 2.66 0.02 . 2 . . . . 9 DG H2' . 25882 1 85 . 2 1 1 1 DG H2'' H 1 2.75 0.02 . 2 . . . . 9 DG H2'' . 25882 1 86 . 2 1 1 1 DG H3' H 1 4.83 0.02 . 1 . . . . 9 DG H3' . 25882 1 87 . 2 1 1 1 DG H4' H 1 4.23 0.02 . 1 . . . . 9 DG H4' . 25882 1 88 . 2 1 1 1 DG H5' H 1 3.72 0.02 . 2 . . . . 9 DG H5' . 25882 1 89 . 2 1 1 1 DG H5'' H 1 3.72 0.02 . 2 . . . . 9 DG H5'' . 25882 1 90 . 2 1 1 1 DG H8 H 1 7.96 0.02 . 1 . . . . 9 DG H8 . 25882 1 91 . 2 1 2 2 DC H1' H 1 6.01 0.02 . 1 . . . . 10 DC H1' . 25882 1 92 . 2 1 2 2 DC H2' H 1 2.1 0.02 . 2 . . . . 10 DC H2' . 25882 1 93 . 2 1 2 2 DC H2'' H 1 2.5 0.02 . 2 . . . . 10 DC H2'' . 25882 1 94 . 2 1 2 2 DC H3' H 1 4.78 0.02 . 1 . . . . 10 DC H3' . 25882 1 95 . 2 1 2 2 DC H4' H 1 4.2 0.02 . 1 . . . . 10 DC H4' . 25882 1 96 . 2 1 2 2 DC H5 H 1 5.3 0.02 . 1 . . . . 10 DC H5 . 25882 1 97 . 2 1 2 2 DC H5' H 1 4.19 0.02 . 2 . . . . 10 DC H5' . 25882 1 98 . 2 1 2 2 DC H5'' H 1 4.19 0.02 . 2 . . . . 10 DC H5'' . 25882 1 99 . 2 1 2 2 DC H6 H 1 7.5 0.02 . 1 . . . . 10 DC H6 . 25882 1 100 . 2 1 2 2 DC H41 H 1 6.64 0.02 . 2 . . . . 10 DC H41 . 25882 1 101 . 2 1 2 2 DC H42 H 1 8.44 0.02 . 2 . . . . 10 DC H42 . 25882 1 102 . 2 1 3 3 DT H1' H 1 5.71 0.02 . 1 . . . . 11 DT H1' . 25882 1 103 . 2 1 3 3 DT H2' H 1 1.46 0.02 . 2 . . . . 11 DT H2' . 25882 1 104 . 2 1 3 3 DT H2'' H 1 1.8 0.02 . 2 . . . . 11 DT H2'' . 25882 1 105 . 2 1 3 3 DT H3 H 1 13.6 0.02 . 1 . . . . 11 DT H3 . 25882 1 106 . 2 1 3 3 DT H3' H 1 4.86 0.02 . 1 . . . . 11 DT H3' . 25882 1 107 . 2 1 3 3 DT H4' H 1 4.25 0.02 . 1 . . . . 11 DT H4' . 25882 1 108 . 2 1 3 3 DT H5' H 1 4.05 0.02 . 2 . . . . 11 DT H5' . 25882 1 109 . 2 1 3 3 DT H5'' H 1 4.05 0.02 . 2 . . . . 11 DT H5'' . 25882 1 110 . 2 1 3 3 DT H6 H 1 7.09 0.02 . 1 . . . . 11 DT H6 . 25882 1 111 . 2 1 3 3 DT H71 H 1 1.63 0.02 . 1 . . . . 11 DT H71 . 25882 1 112 . 2 1 3 3 DT H72 H 1 1.63 0.02 . 1 . . . . 11 DT H72 . 25882 1 113 . 2 1 3 3 DT H73 H 1 1.63 0.02 . 1 . . . . 11 DT H73 . 25882 1 114 . 2 1 4 4 DA H1' H 1 6.49 0.02 . 1 . . . . 12 DA H1' . 25882 1 115 . 2 1 4 4 DA H2 H 1 8.28 0.02 . 1 . . . . 12 DA H2 . 25882 1 116 . 2 1 4 4 DA H2' H 1 2.75 0.02 . 2 . . . . 12 DA H2' . 25882 1 117 . 2 1 4 4 DA H2'' H 1 3 0.02 . 2 . . . . 12 DA H2'' . 25882 1 118 . 2 1 4 4 DA H3' H 1 5.15 0.02 . 1 . . . . 12 DA H3' . 25882 1 119 . 2 1 4 4 DA H4' H 1 4.24 0.02 . 1 . . . . 12 DA H4' . 25882 1 120 . 2 1 4 4 DA H5' H 1 4.04 0.02 . 2 . . . . 12 DA H5' . 25882 1 121 . 2 1 4 4 DA H5'' H 1 4.04 0.02 . 2 . . . . 12 DA H5'' . 25882 1 122 . 2 1 4 4 DA H8 H 1 8.6 0.02 . 1 . . . . 12 DA H8 . 25882 1 123 . 2 1 5 5 DT H1' H 1 5.71 0.02 . 1 . . . . 13 DT H1' . 25882 1 124 . 2 1 5 5 DT H2' H 1 2.03 0.02 . 2 . . . . 13 DT H2' . 25882 1 125 . 2 1 5 5 DT H2'' H 1 2.19 0.02 . 2 . . . . 13 DT H2'' . 25882 1 126 . 2 1 5 5 DT H3 H 1 11.44 0.02 . 1 . . . . 13 DT H3 . 25882 1 127 . 2 1 5 5 DT H3' H 1 4.89 0.02 . 1 . . . . 13 DT H3' . 25882 1 128 . 2 1 5 5 DT H4' H 1 4.25 0.02 . 1 . . . . 13 DT H4' . 25882 1 129 . 2 1 5 5 DT H5' H 1 3.64 0.02 . 2 . . . . 13 DT H5' . 25882 1 130 . 2 1 5 5 DT H5'' H 1 3.84 0.02 . 2 . . . . 13 DT H5'' . 25882 1 131 . 2 1 5 5 DT H6 H 1 7.03 0.02 . 1 . . . . 13 DT H6 . 25882 1 132 . 2 1 5 5 DT H71 H 1 1.69 0.02 . 1 . . . . 13 DT H71 . 25882 1 133 . 2 1 5 5 DT H72 H 1 1.69 0.02 . 1 . . . . 13 DT H72 . 25882 1 134 . 2 1 5 5 DT H73 H 1 1.69 0.02 . 1 . . . . 13 DT H73 . 25882 1 135 . 2 1 6 6 DA H1' H 1 5.87 0.02 . 1 . . . . 14 DA H1' . 25882 1 136 . 2 1 6 6 DA H2 H 1 7.76 0.02 . 1 . . . . 14 DA H2 . 25882 1 137 . 2 1 6 6 DA H2' H 1 2.67 0.02 . 2 . . . . 14 DA H2' . 25882 1 138 . 2 1 6 6 DA H2'' H 1 2.84 0.02 . 2 . . . . 14 DA H2'' . 25882 1 139 . 2 1 6 6 DA H3' H 1 5 0.02 . 1 . . . . 14 DA H3' . 25882 1 140 . 2 1 6 6 DA H4' H 1 4.17 0.02 . 1 . . . . 14 DA H4' . 25882 1 141 . 2 1 6 6 DA H5' H 1 3.8 0.02 . 2 . . . . 14 DA H5' . 25882 1 142 . 2 1 6 6 DA H5'' H 1 3.8 0.02 . 2 . . . . 14 DA H5'' . 25882 1 143 . 2 1 6 6 DA H8 H 1 8.22 0.02 . 1 . . . . 14 DA H8 . 25882 1 144 . 2 1 7 7 DG H1 H 1 13.1 0.02 . 1 . . . . 15 DG H1 . 25882 1 145 . 2 1 7 7 DG H1' H 1 5.81 0.02 . 1 . . . . 15 DG H1' . 25882 1 146 . 2 1 7 7 DG H2' H 1 2.66 0.02 . 2 . . . . 15 DG H2' . 25882 1 147 . 2 1 7 7 DG H2'' H 1 2.75 0.02 . 2 . . . . 15 DG H2'' . 25882 1 148 . 2 1 7 7 DG H3' H 1 4.94 0.02 . 1 . . . . 15 DG H3' . 25882 1 149 . 2 1 7 7 DG H4' H 1 4.3 0.02 . 1 . . . . 15 DG H4' . 25882 1 150 . 2 1 7 7 DG H5' H 1 4.03 0.02 . 2 . . . . 15 DG H5' . 25882 1 151 . 2 1 7 7 DG H5'' H 1 4.18 0.02 . 2 . . . . 15 DG H5'' . 25882 1 152 . 2 1 7 7 DG H8 H 1 7.64 0.02 . 1 . . . . 15 DG H8 . 25882 1 153 . 2 1 8 8 DC H1' H 1 6.18 0.02 . 1 . . . . 16 DC H1' . 25882 1 154 . 2 1 8 8 DC H2' H 1 2.11 0.02 . 2 . . . . 16 DC H2' . 25882 1 155 . 2 1 8 8 DC H2'' H 1 2.12 0.02 . 2 . . . . 16 DC H2'' . 25882 1 156 . 2 1 8 8 DC H3' H 1 4.46 0.02 . 1 . . . . 16 DC H3' . 25882 1 157 . 2 1 8 8 DC H4' H 1 4.47 0.02 . 1 . . . . 16 DC H4' . 25882 1 158 . 2 1 8 8 DC H5 H 1 5.24 0.02 . 1 . . . . 16 DC H5 . 25882 1 159 . 2 1 8 8 DC H5' H 1 4.02 0.02 . 2 . . . . 16 DC H5' . 25882 1 160 . 2 1 8 8 DC H5'' H 1 4.02 0.02 . 2 . . . . 16 DC H5'' . 25882 1 161 . 2 1 8 8 DC H6 H 1 7.35 0.02 . 1 . . . . 16 DC H6 . 25882 1 162 . 2 1 8 8 DC H41 H 1 6.52 0.02 . 2 . . . . 16 DC H41 . 25882 1 163 . 2 1 8 8 DC H42 H 1 8.08 0.02 . 2 . . . . 16 DC H42 . 25882 1 164 . 3 2 1 1 4JF H109 H 1 2.51 0.02 . 1 . . . . 17 LOM H109 . 25882 1 165 . 3 2 1 1 4JF H110 H 1 2.23 0.02 . 1 . . . . 17 LOM H110 . 25882 1 166 . 3 2 1 1 4JF H111 H 1 4.99 0.02 . 1 . . . . 17 LOM H111 . 25882 1 167 . 3 2 1 1 4JF H112 H 1 2.98 0.02 . 1 . . . . 17 LOM H112 . 25882 1 168 . 3 2 1 1 4JF H113 H 1 4.04 0.02 . 1 . . . . 17 LOM H113 . 25882 1 169 . 3 2 1 1 4JF H114 H 1 4.17 0.02 . 1 . . . . 17 LOM H114 . 25882 1 170 . 3 2 1 1 4JF H120 H 1 2.98 0.02 . 1 . . . . 17 LOM H120 . 25882 1 171 . 3 2 1 1 4JF H121 H 1 2.98 0.02 . 1 . . . . 17 LOM H121 . 25882 1 172 . 3 2 1 1 4JF H122 H 1 2.98 0.02 . 1 . . . . 17 LOM H122 . 25882 1 173 . 3 2 1 1 4JF H124 H 1 3.1 0.02 . 1 . . . . 17 LOM H124 . 25882 1 174 . 3 2 1 1 4JF H125 H 1 3.1 0.02 . 1 . . . . 17 LOM H125 . 25882 1 175 . 3 2 1 1 4JF H126 H 1 3.1 0.02 . 1 . . . . 17 LOM H126 . 25882 1 176 . 3 2 1 1 4JF H128 H 1 2.09 0.02 . 1 . . . . 17 LOM H128 . 25882 1 177 . 3 2 1 1 4JF H129 H 1 2.09 0.02 . 1 . . . . 17 LOM H129 . 25882 1 178 . 3 2 1 1 4JF H130 H 1 2.09 0.02 . 1 . . . . 17 LOM H130 . 25882 1 179 . 3 2 1 1 4JF H135 H 1 6.02 0.02 . 1 . . . . 17 LOM H135 . 25882 1 180 . 3 2 1 1 4JF H137 H 1 2.04 0.02 . 1 . . . . 17 LOM H137 . 25882 1 181 . 3 2 1 1 4JF H138 H 1 1.71 0.02 . 1 . . . . 17 LOM H138 . 25882 1 182 . 3 2 1 1 4JF H141 H 1 4.04 0.02 . 1 . . . . 17 LOM H141 . 25882 1 183 . 3 2 1 1 4JF H142 H 1 4.12 0.02 . 1 . . . . 17 LOM H142 . 25882 1 184 . 3 2 1 1 4JF H143 H 1 3.28 0.02 . 1 . . . . 17 LOM H143 . 25882 1 185 . 3 2 1 1 4JF H146 H 1 1.31 0.02 . 1 . . . . 17 LOM H146 . 25882 1 186 . 3 2 1 1 4JF H147 H 1 1.31 0.02 . 1 . . . . 17 LOM H147 . 25882 1 187 . 3 2 1 1 4JF H148 H 1 1.31 0.02 . 1 . . . . 17 LOM H148 . 25882 1 188 . 3 2 1 1 4JF H153 H 1 3.73 0.02 . 1 . . . . 17 LOM H153 . 25882 1 189 . 3 2 1 1 4JF H154 H 1 3.73 0.02 . 1 . . . . 17 LOM H154 . 25882 1 190 . 3 2 1 1 4JF H155 H 1 3.73 0.02 . 1 . . . . 17 LOM H155 . 25882 1 191 . 3 2 1 1 4JF H158 H 1 6.02 0.02 . 1 . . . . 17 LOM H158 . 25882 1 192 . 3 2 1 1 4JF H16 H 1 12.36 0.02 . 1 . . . . 17 LOM H16 . 25882 1 193 . 3 2 1 1 4JF H160 H 1 1.71 0.02 . 1 . . . . 17 LOM H160 . 25882 1 194 . 3 2 1 1 4JF H161 H 1 2.04 0.02 . 1 . . . . 17 LOM H161 . 25882 1 195 . 3 2 1 1 4JF H164 H 1 4.04 0.02 . 1 . . . . 17 LOM H164 . 25882 1 196 . 3 2 1 1 4JF H165 H 1 4.12 0.02 . 1 . . . . 17 LOM H165 . 25882 1 197 . 3 2 1 1 4JF H166 H 1 3.28 0.02 . 1 . . . . 17 LOM H166 . 25882 1 198 . 3 2 1 1 4JF H172 H 1 3.61 0.02 . 1 . . . . 17 LOM H172 . 25882 1 199 . 3 2 1 1 4JF H173 H 1 3.61 0.02 . 1 . . . . 17 LOM H173 . 25882 1 200 . 3 2 1 1 4JF H174 H 1 3.61 0.02 . 1 . . . . 17 LOM H174 . 25882 1 201 . 3 2 1 1 4JF H176 H 1 1.31 0.02 . 1 . . . . 17 LOM H176 . 25882 1 202 . 3 2 1 1 4JF H18 H 1 13.44 0.02 . 1 . . . . 17 LOM H18 . 25882 1 203 . 3 2 1 1 4JF H27 H 1 3.85 0.02 . 1 . . . . 17 LOM H27 . 25882 1 204 . 3 2 1 1 4JF H30 H 1 5.72 0.02 . 1 . . . . 17 LOM H30 . 25882 1 205 . 3 2 1 1 4JF H32 H 1 2.21 0.02 . 1 . . . . 17 LOM H32 . 25882 1 206 . 3 2 1 1 4JF H33 H 1 2.04 0.02 . 1 . . . . 17 LOM H33 . 25882 1 207 . 3 2 1 1 4JF H35 H 1 1.21 0.02 . 1 . . . . 17 LOM H35 . 25882 1 208 . 3 2 1 1 4JF H36 H 1 1.21 0.02 . 1 . . . . 17 LOM H36 . 25882 1 209 . 3 2 1 1 4JF H37 H 1 1.21 0.02 . 1 . . . . 17 LOM H37 . 25882 1 210 . 3 2 1 1 4JF H40 H 1 3.81 0.02 . 1 . . . . 17 LOM H40 . 25882 1 211 . 3 2 1 1 4JF H47 H 1 5.45 0.02 . 1 . . . . 17 LOM H47 . 25882 1 212 . 3 2 1 1 4JF H49 H 1 2.11 0.02 . 1 . . . . 17 LOM H49 . 25882 1 213 . 3 2 1 1 4JF H50 H 1 1.97 0.02 . 1 . . . . 17 LOM H50 . 25882 1 214 . 3 2 1 1 4JF H52 H 1 1.15 0.02 . 1 . . . . 17 LOM H52 . 25882 1 215 . 3 2 1 1 4JF H53 H 1 1.15 0.02 . 1 . . . . 17 LOM H53 . 25882 1 216 . 3 2 1 1 4JF H54 H 1 1.15 0.02 . 1 . . . . 17 LOM H54 . 25882 1 217 . 3 2 1 1 4JF H69 H 1 6.6 0.02 . 1 . . . . 17 LOM H69 . 25882 1 218 . 3 2 1 1 4JF H7 H 1 6.65 0.02 . 1 . . . . 17 LOM H7 . 25882 1 219 . 3 2 1 1 4JF H70 H 1 5.47 0.02 . 1 . . . . 17 LOM H70 . 25882 1 220 . 3 2 1 1 4JF H72 H 1 12.3 0.02 . 1 . . . . 17 LOM H72 . 25882 1 221 . 3 2 1 1 4JF H74 H 1 13.9 0.02 . 1 . . . . 17 LOM H74 . 25882 1 222 . 3 2 1 1 4JF H8 H 1 5.97 0.02 . 1 . . . . 17 LOM H8 . 25882 1 223 . 3 2 1 1 4JF H82 H 1 4.13 0.02 . 1 . . . . 17 LOM H82 . 25882 1 224 . 3 2 1 1 4JF H83 H 1 2.52 0.02 . 1 . . . . 17 LOM H83 . 25882 1 225 . 3 2 1 1 4JF H84 H 1 2.13 0.02 . 1 . . . . 17 LOM H84 . 25882 1 226 . 3 2 1 1 4JF H85 H 1 4.25 0.02 . 1 . . . . 17 LOM H85 . 25882 1 227 . 3 2 1 1 4JF H86 H 1 3.13 0.02 . 1 . . . . 17 LOM H86 . 25882 1 228 . 3 2 1 1 4JF H87 H 1 5.04 0.02 . 1 . . . . 17 LOM H87 . 25882 1 229 . 3 2 1 1 4JF H90 H 1 2.1 0.02 . 1 . . . . 17 LOM H90 . 25882 1 230 . 3 2 1 1 4JF H91 H 1 2.1 0.02 . 1 . . . . 17 LOM H91 . 25882 1 231 . 3 2 1 1 4JF H92 H 1 2.1 0.02 . 1 . . . . 17 LOM H92 . 25882 1 232 . 3 2 1 1 4JF H97 H 1 3.13 0.02 . 1 . . . . 17 LOM H97 . 25882 1 233 . 3 2 1 1 4JF H98 H 1 3.13 0.02 . 1 . . . . 17 LOM H98 . 25882 1 234 . 3 2 1 1 4JF H99 H 1 3.13 0.02 . 1 . . . . 17 LOM H99 . 25882 1 stop_ save_