data_11528 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11528 _Entry.Title ; STRUCTURE OF METALLO-DNA IN SOLUTION ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-06-17 _Entry.Accession_date 2013-07-15 _Entry.Last_release_date 2014-03-03 _Entry.Original_release_date 2014-03-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.31 _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.Entry_ID 1 H. Yamaguchi . . . 11528 2 J. Sebera . . . 11528 3 J. Kondo . . . 11528 4 S. Oda . . . 11528 5 T. Komuro . . . 11528 6 T. Kawamura . . . 11528 7 T. Dairaku . . . 11528 8 Y. Kondo . . . 11528 9 I. Okamoto . . . 11528 10 A. Ono . . . 11528 11 J. Burda . V. . 11528 12 C. Kojima . . . 11528 13 V. Sychrovsky . . . 11528 14 Y. Tanaka . . . 11528 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' . 11528 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11528 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 220 11528 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-03-03 2013-06-17 original author . 11528 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 11528 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The structure of metallo-DNA with consecutive T-Hg(II)-T base-pairs explains positive entropy for the metallo-base-pair formation' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 H. Yamaguchi . . . 11528 1 2 J. Sebera . . . 11528 1 3 J. Kondo . . . 11528 1 4 S. Oda . . . 11528 1 5 T. Komuro . . . 11528 1 6 T. Kawamura . . . 11528 1 7 T. Dairaku . . . 11528 1 8 Y. Kondo . . . 11528 1 9 I. Okamoto . . . 11528 1 10 A. Ono . . . 11528 1 11 J. Burda . V. . 11528 1 12 C. Kojima . . . 11528 1 13 V. Sychrovsky . . . 11528 1 14 Y. Tanaka . . . 11528 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11528 _Assembly.ID 1 _Assembly.Name 'METALLO-BASE-PAIRED DNA' _Assembly.BMRB_code . _Assembly.Number_of_components 4 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 5'-D(*CP*GP*CP*GP*TP*TP*GP*TP*CP*C)-3' 1 $5'-D(*CP*GP*CP*GP*TP*TP*GP*TP*CP*C)-3' A . yes native no no . . . 11528 1 2 5'-D(*GP*GP*AP*CP*TP*TP*CP*GP*CP*G)-3' 2 $5'-D(*GP*GP*AP*CP*TP*TP*CP*GP*CP*G)-3' B . yes native no no . . . 11528 1 3 'MERCURY (II) ION_1' 3 $entity_HG C . no native no no . . . 11528 1 4 'MERCURY (II) ION_2' 3 $entity_HG D . no native no no . . . 11528 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_5'-D(*CP*GP*CP*GP*TP*TP*GP*TP*CP*C)-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*CP*GP*CP*GP*TP*TP*GP*TP*CP*C)-3' _Entity.Entry_ID 11528 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 5'-D(*CP*GP*CP*GP*TP*TP*GP*TP*CP*C)-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 CGCGTTGTCC _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 10 _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 3011.991 _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 . DC . 11528 1 2 . DG . 11528 1 3 . DC . 11528 1 4 . DG . 11528 1 5 . DT . 11528 1 6 . DT . 11528 1 7 . DG . 11528 1 8 . DT . 11528 1 9 . DC . 11528 1 10 . DC . 11528 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 . DC 1 1 11528 1 . DG 2 2 11528 1 . DC 3 3 11528 1 . DG 4 4 11528 1 . DT 5 5 11528 1 . DT 6 6 11528 1 . DG 7 7 11528 1 . DT 8 8 11528 1 . DC 9 9 11528 1 . DC 10 10 11528 1 stop_ save_ save_5'-D(*GP*GP*AP*CP*TP*TP*CP*GP*CP*G)-3' _Entity.Sf_category entity _Entity.Sf_framecode 5'-D(*GP*GP*AP*CP*TP*TP*CP*GP*CP*G)-3' _Entity.Entry_ID 11528 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 5'-D(*GP*GP*AP*CP*TP*TP*CP*GP*CP*G)-3' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polydeoxyribonucleotide _Entity.Polymer_type_details . _Entity.Polymer_strand_ID B _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code GGACTTCGCG _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 10 _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 3061.029 _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 11 DG . 11528 2 2 12 DG . 11528 2 3 13 DA . 11528 2 4 14 DC . 11528 2 5 15 DT . 11528 2 6 16 DT . 11528 2 7 17 DC . 11528 2 8 18 DG . 11528 2 9 19 DC . 11528 2 10 20 DG . 11528 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DG 1 1 11528 2 . DG 2 2 11528 2 . DA 3 3 11528 2 . DC 4 4 11528 2 . DT 5 5 11528 2 . DT 6 6 11528 2 . DC 7 7 11528 2 . DG 8 8 11528 2 . DC 9 9 11528 2 . DG 10 10 11528 2 stop_ save_ save_entity_HG _Entity.Sf_category entity _Entity.Sf_framecode entity_HG _Entity.Entry_ID 11528 _Entity.ID 3 _Entity.BMRB_code HG _Entity.Name 'MERCURY (II) ION' _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 HG _Entity.Nonpolymer_comp_label $chem_comp_HG _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 200.590 _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 'MERCURY (II) ION' BMRB 11528 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'MERCURY (II) ION' BMRB 11528 3 HG 'Three letter code' 11528 3 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 HG $chem_comp_HG 11528 3 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 HG HG 11528 3 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 11528 _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 $5'-D(*CP*GP*CP*GP*TP*TP*GP*TP*CP*C)-3' . . 'no natural source' . Synthetic . . . . . . . . . . . . . . . . . . . . . . . . . 'Artificially designed DNA sequence' . . 11528 1 2 2 $5'-D(*GP*GP*AP*CP*TP*TP*CP*GP*CP*G)-3' . . 'no natural source' . Synthetic . . . . . . . . . . . . . . . . . . . . . . . . . 'Artificially designed DNA sequence' . . 11528 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 11528 _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 $5'-D(*CP*GP*CP*GP*TP*TP*GP*TP*CP*C)-3' . 'chemical synthesis' 'not applicable' . . . not applicable . . . . . . . . . . . . . 'not applicable' . . 'not applicable' . . . 'artificially designed sequence' . . 11528 1 2 2 $5'-D(*GP*GP*AP*CP*TP*TP*CP*GP*CP*G)-3' . 'chemical synthesis' 'artificial sequence' . . . artificial sequence . . . . . . . . . . . . . 'not applicable' . . 'not applicable' . . . 'artificially designed sequence' . . 11528 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HG _Chem_comp.Entry_ID 11528 _Chem_comp.ID HG _Chem_comp.Provenance PDB _Chem_comp.Name 'MERCURY (II) ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HG _Chem_comp.PDB_code HG _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HG _Chem_comp.Number_atoms_all 1 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/Hg/q+2 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Hg _Chem_comp.Formula_weight 200.590 _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 . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _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 BQPIGGFYSBELGY-UHFFFAOYSA-N InChIKey InChI 1.03 11528 HG [Hg++] SMILES CACTVS 3.341 11528 HG [Hg++] SMILES_CANONICAL CACTVS 3.341 11528 HG [Hg+2] SMILES ACDLabs 10.04 11528 HG [Hg+2] SMILES 'OpenEye OEToolkits' 1.5.0 11528 HG [Hg+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 11528 HG InChI=1S/Hg/q+2 InChI InChI 1.03 11528 HG 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 mercury 'SYSTEMATIC NAME' ACDLabs 10.04 11528 HG 'mercury(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 11528 HG 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 HG HG HG HG . HG . . N 2 . . . 0 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 11528 HG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11528 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0 MM DNA DUPLEX (10BP), 100 MM SODIUM PERCHLORATE, 4.0 MM MERCURY(II) PERCHLORATE-2' _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 5'-D(*CP*GP*CP*GP*TP*TP*GP*TP*CP*C)-3' 'natural abundance' . . 1 $5'-D(*CP*GP*CP*GP*TP*TP*GP*TP*CP*C)-3' . DNA 2.0 . . mM . . . . 11528 1 2 5'-D(*GP*GP*AP*CP*TP*TP*CP*GP*CP*G)-3' 'natural abundance' . . 2 $5'-D(*GP*GP*AP*CP*TP*TP*CP*GP*CP*G)-3' . DNA 2.0 . . mM . . . . 11528 1 3 'Mercury(II) perchlorate' 'natural abundance' . . . . . . 4.0 . . mM . . . . 11528 1 4 'Sodium perchlorate' 'natural abundance' . . . . . . 100 . . mM . . . . 11528 1 5 D2O '[U-100% 2H]' . . . . . solvent 100 . . % . . . . 11528 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11528 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '2.0 MM DNA DUPLEX (10BP), 100 MM SODIUM PERCHLORATE, 4.0 MM MERCURY(II) PERCHLORATE-2' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 5'-D(*CP*GP*CP*GP*TP*TP*GP*TP*CP*C)-3' 'natural abundance' . . 1 $5'-D(*CP*GP*CP*GP*TP*TP*GP*TP*CP*C)-3' . DNA 2.0 . . mM . . . . 11528 2 2 5'-D(*GP*GP*AP*CP*TP*TP*CP*GP*CP*G)-3' 'natural abundance' . . 2 $5'-D(*GP*GP*AP*CP*TP*TP*CP*GP*CP*G)-3' . DNA 2.0 . . mM . . . . 11528 2 3 'Mercury(II) perchlorate' 'natural abundance' . . . . . . 4.0 . . mM . . . . 11528 2 4 'Sodium perchlorate' 'natural abundance' . . . . . . 100 . . mM . . . . 11528 2 5 H2O 'natural abundance' . . . . . solvent 95 . . % . . . . 11528 2 6 D2O '[U-100% 2H]' . . . . . solvent 5 . . % . . . . 11528 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 11528 _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' 0.10 . M 11528 1 pH 6.0 . pH 11528 1 pressure 1 . atm 11528 1 temperature 293 . K 11528 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 11528 _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' 0.10 . M 11528 2 pH 6.0 . pH 11528 2 pressure 1 . atm 11528 2 temperature 283 . K 11528 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 11528 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.851 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'A. T. BRUNGER' . . 11528 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 11528 1 'structure solution' 11528 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11528 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11528 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11528 2 'peak picking' 11528 2 processing 11528 2 stop_ save_ save_MARDIGRAS _Software.Sf_category software _Software.Sf_framecode MARDIGRAS _Software.Entry_ID 11528 _Software.ID 3 _Software.Name MARDIGRAS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Thomas L. James' . . 11528 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11528 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11528 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX800 _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 11528 _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 DRX800 . 800 . 1 $citations 11528 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 11528 _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 . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11528 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11528 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11528 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 11528 _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 external indirect 1 . . . . . . . . . 11528 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 11528 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11528 1 2 '2D 1H-1H NOESY' 2 $sample_2 isotropic 11528 1 3 '2D DQF-COSY' 1 $sample_1 isotropic 11528 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 DC H1' H 1 5.74 0.01 . 1 . . . A 1 DC H1' . 11528 1 2 . 1 1 1 1 DC H2' H 1 1.94 0.01 . 1 . . . A 1 DC H2' . 11528 1 3 . 1 1 1 1 DC H2'' H 1 2.38 0.01 . 1 . . . A 1 DC H2'' . 11528 1 4 . 1 1 1 1 DC H3' H 1 4.69 0.01 . 1 . . . A 1 DC H3' . 11528 1 5 . 1 1 1 1 DC H4' H 1 4.05 0.01 . 1 . . . A 1 DC H4' . 11528 1 6 . 1 1 1 1 DC H5 H 1 5.89 0.01 . 1 . . . A 1 DC H5 . 11528 1 7 . 1 1 1 1 DC H5' H 1 3.70 0.01 . 1 . . . A 1 DC H5' . 11528 1 8 . 1 1 1 1 DC H5'' H 1 3.70 0.01 . 1 . . . A 1 DC H5'' . 11528 1 9 . 1 1 1 1 DC H6 H 1 7.61 0.01 . 1 . . . A 1 DC H6 . 11528 1 10 . 1 1 1 1 DC H41 H 1 7.72 0.01 . 1 . . . A 1 DC H41 . 11528 1 11 . 1 1 1 1 DC H42 H 1 6.56 0.01 . 1 . . . A 1 DC H42 . 11528 1 12 . 1 1 2 2 DG H1 H 1 13.11 0.01 . 1 . . . A 2 DG H1 . 11528 1 13 . 1 1 2 2 DG H1' H 1 5.86 0.01 . 1 . . . A 2 DG H1' . 11528 1 14 . 1 1 2 2 DG H2' H 1 2.66 0.01 . 1 . . . A 2 DG H2' . 11528 1 15 . 1 1 2 2 DG H2'' H 1 2.69 0.01 . 1 . . . A 2 DG H2'' . 11528 1 16 . 1 1 2 2 DG H3' H 1 4.96 0.01 . 1 . . . A 2 DG H3' . 11528 1 17 . 1 1 2 2 DG H4' H 1 4.33 0.01 . 1 . . . A 2 DG H4' . 11528 1 18 . 1 1 2 2 DG H5' H 1 3.96 0.01 . 2 . . . A 2 DG H5' . 11528 1 19 . 1 1 2 2 DG H5'' H 1 4.07 0.01 . 2 . . . A 2 DG H5'' . 11528 1 20 . 1 1 2 2 DG H8 H 1 7.96 0.01 . 1 . . . A 2 DG H8 . 11528 1 21 . 1 1 2 2 DG H21 H 1 8.47 0.01 . 1 . . . A 2 DG H21 . 11528 1 22 . 1 1 2 2 DG H22 H 1 6.99 0.01 . 1 . . . A 2 DG H22 . 11528 1 23 . 1 1 3 3 DC H1' H 1 5.72 0.01 . 1 . . . A 3 DC H1' . 11528 1 24 . 1 1 3 3 DC H2' H 1 2.01 0.01 . 1 . . . A 3 DC H2' . 11528 1 25 . 1 1 3 3 DC H2'' H 1 2.43 0.01 . 1 . . . A 3 DC H2'' . 11528 1 26 . 1 1 3 3 DC H3' H 1 4.85 0.01 . 1 . . . A 3 DC H3' . 11528 1 27 . 1 1 3 3 DC H4' H 1 4.18 0.01 . 1 . . . A 3 DC H4' . 11528 1 28 . 1 1 3 3 DC H5 H 1 5.44 0.01 . 1 . . . A 3 DC H5 . 11528 1 29 . 1 1 3 3 DC H5' H 1 4.13 0.01 . 2 . . . A 3 DC H5' . 11528 1 30 . 1 1 3 3 DC H5'' H 1 4.18 0.01 . 2 . . . A 3 DC H5'' . 11528 1 31 . 1 1 3 3 DC H6 H 1 7.34 0.01 . 1 . . . A 3 DC H6 . 11528 1 32 . 1 1 3 3 DC H41 H 1 8.36 0.01 . 1 . . . A 3 DC H41 . 11528 1 33 . 1 1 3 3 DC H42 H 1 6.56 0.01 . 1 . . . A 3 DC H42 . 11528 1 34 . 1 1 4 4 DG H1 H 1 13.61 0.01 . 1 . . . A 4 DG H1 . 11528 1 35 . 1 1 4 4 DG H1' H 1 6.03 0.01 . 1 . . . A 4 DG H1' . 11528 1 36 . 1 1 4 4 DG H2' H 1 2.58 0.01 . 1 . . . A 4 DG H2' . 11528 1 37 . 1 1 4 4 DG H2'' H 1 2.82 0.01 . 1 . . . A 4 DG H2'' . 11528 1 38 . 1 1 4 4 DG H3' H 1 4.95 0.01 . 1 . . . A 4 DG H3' . 11528 1 39 . 1 1 4 4 DG H4' H 1 4.39 0.01 . 1 . . . A 4 DG H4' . 11528 1 40 . 1 1 4 4 DG H5' H 1 4.09 0.01 . 2 . . . A 4 DG H5' . 11528 1 41 . 1 1 4 4 DG H5'' H 1 4.12 0.01 . 2 . . . A 4 DG H5'' . 11528 1 42 . 1 1 4 4 DG H8 H 1 7.98 0.01 . 1 . . . A 4 DG H8 . 11528 1 43 . 1 1 4 4 DG H21 H 1 8.33 0.01 . 1 . . . A 4 DG H21 . 11528 1 44 . 1 1 4 4 DG H22 H 1 7.22 0.01 . 1 . . . A 4 DG H22 . 11528 1 45 . 1 1 5 5 DT H1' H 1 5.82 0.01 . 1 . . . A 5 DT H1' . 11528 1 46 . 1 1 5 5 DT H2' H 1 1.89 0.01 . 1 . . . A 5 DT H2' . 11528 1 47 . 1 1 5 5 DT H2'' H 1 2.51 0.01 . 1 . . . A 5 DT H2'' . 11528 1 48 . 1 1 5 5 DT H3' H 1 4.75 0.01 . 1 . . . A 5 DT H3' . 11528 1 49 . 1 1 5 5 DT H4' H 1 4.12 0.01 . 1 . . . A 5 DT H4' . 11528 1 50 . 1 1 5 5 DT H5' H 1 4.09 0.01 . 2 . . . A 5 DT H5' . 11528 1 51 . 1 1 5 5 DT H5'' H 1 4.27 0.01 . 2 . . . A 5 DT H5'' . 11528 1 52 . 1 1 5 5 DT H6 H 1 7.06 0.01 . 1 . . . A 5 DT H6 . 11528 1 53 . 1 1 5 5 DT H71 H 1 1.56 0.01 . 1 . . . A 5 DT H71 . 11528 1 54 . 1 1 5 5 DT H72 H 1 1.56 0.01 . 1 . . . A 5 DT H72 . 11528 1 55 . 1 1 5 5 DT H73 H 1 1.56 0.01 . 1 . . . A 5 DT H73 . 11528 1 56 . 1 1 6 6 DT H1' H 1 5.76 0.01 . 1 . . . A 6 DT H1' . 11528 1 57 . 1 1 6 6 DT H2' H 1 2.22 0.01 . 1 . . . A 6 DT H2' . 11528 1 58 . 1 1 6 6 DT H2'' H 1 2.27 0.01 . 1 . . . A 6 DT H2'' . 11528 1 59 . 1 1 6 6 DT H3' H 1 4.82 0.01 . 1 . . . A 6 DT H3' . 11528 1 60 . 1 1 6 6 DT H4' H 1 3.99 0.01 . 1 . . . A 6 DT H4' . 11528 1 61 . 1 1 6 6 DT H5' H 1 4.08 0.01 . 2 . . . A 6 DT H5' . 11528 1 62 . 1 1 6 6 DT H5'' H 1 4.10 0.01 . 2 . . . A 6 DT H5'' . 11528 1 63 . 1 1 6 6 DT H6 H 1 7.38 0.01 . 1 . . . A 6 DT H6 . 11528 1 64 . 1 1 6 6 DT H71 H 1 1.80 0.01 . 1 . . . A 6 DT H71 . 11528 1 65 . 1 1 6 6 DT H72 H 1 1.80 0.01 . 1 . . . A 6 DT H72 . 11528 1 66 . 1 1 6 6 DT H73 H 1 1.80 0.01 . 1 . . . A 6 DT H73 . 11528 1 67 . 1 1 7 7 DG H1 H 1 12.64 0.01 . 1 . . . A 7 DG H1 . 11528 1 68 . 1 1 7 7 DG H1' H 1 6.02 0.01 . 1 . . . A 7 DG H1' . 11528 1 69 . 1 1 7 7 DG H2' H 1 2.64 0.01 . 1 . . . A 7 DG H2' . 11528 1 70 . 1 1 7 7 DG H2'' H 1 2.81 0.01 . 1 . . . A 7 DG H2'' . 11528 1 71 . 1 1 7 7 DG H3' H 1 4.92 0.01 . 1 . . . A 7 DG H3' . 11528 1 72 . 1 1 7 7 DG H4' H 1 4.35 0.01 . 1 . . . A 7 DG H4' . 11528 1 73 . 1 1 7 7 DG H5' H 1 3.97 0.01 . 2 . . . A 7 DG H5' . 11528 1 74 . 1 1 7 7 DG H5'' H 1 4.08 0.01 . 2 . . . A 7 DG H5'' . 11528 1 75 . 1 1 7 7 DG H8 H 1 7.87 0.01 . 1 . . . A 7 DG H8 . 11528 1 76 . 1 1 7 7 DG H22 H 1 6.80 0.01 . 2 . . . A 7 DG H22 . 11528 1 77 . 1 1 8 8 DT H1' H 1 6.14 0.01 . 1 . . . A 8 DT H1' . 11528 1 78 . 1 1 8 8 DT H2' H 1 2.20 0.01 . 1 . . . A 8 DT H2' . 11528 1 79 . 1 1 8 8 DT H2'' H 1 2.54 0.01 . 1 . . . A 8 DT H2'' . 11528 1 80 . 1 1 8 8 DT H3 H 1 13.63 0.01 . 1 . . . A 8 DT H3 . 11528 1 81 . 1 1 8 8 DT H3' H 1 4.90 0.01 . 1 . . . A 8 DT H3' . 11528 1 82 . 1 1 8 8 DT H4' H 1 4.23 0.01 . 1 . . . A 8 DT H4' . 11528 1 83 . 1 1 8 8 DT H5' H 1 4.15 0.01 . 2 . . . A 8 DT H5' . 11528 1 84 . 1 1 8 8 DT H5'' H 1 4.17 0.01 . 2 . . . A 8 DT H5'' . 11528 1 85 . 1 1 8 8 DT H6 H 1 7.28 0.01 . 1 . . . A 8 DT H6 . 11528 1 86 . 1 1 8 8 DT H71 H 1 1.26 0.01 . 1 . . . A 8 DT H71 . 11528 1 87 . 1 1 8 8 DT H72 H 1 1.26 0.01 . 1 . . . A 8 DT H72 . 11528 1 88 . 1 1 8 8 DT H73 H 1 1.26 0.01 . 1 . . . A 8 DT H73 . 11528 1 89 . 1 1 9 9 DC H1' H 1 6.09 0.01 . 1 . . . A 9 DC H1' . 11528 1 90 . 1 1 9 9 DC H2' H 1 2.21 0.01 . 1 . . . A 9 DC H2' . 11528 1 91 . 1 1 9 9 DC H2'' H 1 2.48 0.01 . 1 . . . A 9 DC H2'' . 11528 1 92 . 1 1 9 9 DC H3' H 1 4.82 0.01 . 1 . . . A 9 DC H3' . 11528 1 93 . 1 1 9 9 DC H4' H 1 4.16 0.01 . 1 . . . A 9 DC H4' . 11528 1 94 . 1 1 9 9 DC H5 H 1 5.71 0.01 . 1 . . . A 9 DC H5 . 11528 1 95 . 1 1 9 9 DC H5' H 1 4.05 0.01 . 2 . . . A 9 DC H5' . 11528 1 96 . 1 1 9 9 DC H5'' H 1 4.11 0.01 . 2 . . . A 9 DC H5'' . 11528 1 97 . 1 1 9 9 DC H6 H 1 7.58 0.01 . 1 . . . A 9 DC H6 . 11528 1 98 . 1 1 9 9 DC H41 H 1 8.49 0.01 . 1 . . . A 9 DC H41 . 11528 1 99 . 1 1 9 9 DC H42 H 1 7.00 0.01 . 1 . . . A 9 DC H42 . 11528 1 100 . 1 1 10 10 DC H1' H 1 6.24 0.01 . 1 . . . A 10 DC H1' . 11528 1 101 . 1 1 10 10 DC H2' H 1 2.27 0.01 . 1 . . . A 10 DC H2' . 11528 1 102 . 1 1 10 10 DC H2'' H 1 2.27 0.01 . 1 . . . A 10 DC H2'' . 11528 1 103 . 1 1 10 10 DC H3' H 1 4.56 0.01 . 1 . . . A 10 DC H3' . 11528 1 104 . 1 1 10 10 DC H4' H 1 4.04 0.01 . 1 . . . A 10 DC H4' . 11528 1 105 . 1 1 10 10 DC H5 H 1 5.80 0.01 . 1 . . . A 10 DC H5 . 11528 1 106 . 1 1 10 10 DC H5' H 1 3.93 0.01 . 2 . . . A 10 DC H5' . 11528 1 107 . 1 1 10 10 DC H5'' H 1 4.15 0.01 . 2 . . . A 10 DC H5'' . 11528 1 108 . 1 1 10 10 DC H6 H 1 7.67 0.01 . 1 . . . A 10 DC H6 . 11528 1 109 . 1 1 10 10 DC H41 H 1 8.31 0.01 . 1 . . . A 10 DC H41 . 11528 1 110 . 1 1 10 10 DC H42 H 1 7.19 0.01 . 1 . . . A 10 DC H42 . 11528 1 111 . 2 2 1 1 DG H1 H 1 12.89 0.01 . 1 . . . B 11 DG H1 . 11528 1 112 . 2 2 1 1 DG H1' H 1 5.62 0.01 . 1 . . . B 11 DG H1' . 11528 1 113 . 2 2 1 1 DG H2' H 1 2.45 0.01 . 1 . . . B 11 DG H2' . 11528 1 114 . 2 2 1 1 DG H2'' H 1 2.62 0.01 . 1 . . . B 11 DG H2'' . 11528 1 115 . 2 2 1 1 DG H3' H 1 4.79 0.01 . 1 . . . B 11 DG H3' . 11528 1 116 . 2 2 1 1 DG H4' H 1 4.13 0.01 . 1 . . . B 11 DG H4' . 11528 1 117 . 2 2 1 1 DG H5' H 1 3.62 0.01 . 1 . . . B 11 DG H5' . 11528 1 118 . 2 2 1 1 DG H5'' H 1 3.62 0.01 . 1 . . . B 11 DG H5'' . 11528 1 119 . 2 2 1 1 DG H8 H 1 7.81 0.01 . 1 . . . B 11 DG H8 . 11528 1 120 . 2 2 1 1 DG H21 H 1 8.38 0.01 . 1 . . . B 11 DG H21 . 11528 1 121 . 2 2 1 1 DG H22 H 1 6.51 0.01 . 1 . . . B 11 DG H22 . 11528 1 122 . 2 2 2 2 DG H1 H 1 12.93 0.01 . 1 . . . B 12 DG H1 . 11528 1 123 . 2 2 2 2 DG H1' H 1 5.52 0.01 . 1 . . . B 12 DG H1' . 11528 1 124 . 2 2 2 2 DG H2' H 1 2.67 0.01 . 1 . . . B 12 DG H2' . 11528 1 125 . 2 2 2 2 DG H2'' H 1 2.73 0.01 . 1 . . . B 12 DG H2'' . 11528 1 126 . 2 2 2 2 DG H3' H 1 4.99 0.01 . 1 . . . B 12 DG H3' . 11528 1 127 . 2 2 2 2 DG H4' H 1 4.34 0.01 . 1 . . . B 12 DG H4' . 11528 1 128 . 2 2 2 2 DG H5' H 1 4.02 0.01 . 2 . . . B 12 DG H5' . 11528 1 129 . 2 2 2 2 DG H5'' H 1 4.10 0.01 . 2 . . . B 12 DG H5'' . 11528 1 130 . 2 2 2 2 DG H8 H 1 7.82 0.01 . 1 . . . B 12 DG H8 . 11528 1 131 . 2 2 2 2 DG H21 H 1 8.07 0.01 . 1 . . . B 12 DG H21 . 11528 1 132 . 2 2 2 2 DG H22 H 1 6.84 0.01 . 1 . . . B 12 DG H22 . 11528 1 133 . 2 2 3 3 DA H1' H 1 6.20 0.01 . 1 . . . B 13 DA H1' . 11528 1 134 . 2 2 3 3 DA H2 H 1 8.01 0.01 . 1 . . . B 13 DA H2 . 11528 1 135 . 2 2 3 3 DA H2' H 1 2.66 0.01 . 1 . . . B 13 DA H2' . 11528 1 136 . 2 2 3 3 DA H2'' H 1 2.84 0.01 . 1 . . . B 13 DA H2'' . 11528 1 137 . 2 2 3 3 DA H3' H 1 5.03 0.01 . 1 . . . B 13 DA H3' . 11528 1 138 . 2 2 3 3 DA H4' H 1 4.46 0.01 . 1 . . . B 13 DA H4' . 11528 1 139 . 2 2 3 3 DA H5' H 1 4.16 0.01 . 2 . . . B 13 DA H5' . 11528 1 140 . 2 2 3 3 DA H5'' H 1 4.21 0.01 . 2 . . . B 13 DA H5'' . 11528 1 141 . 2 2 3 3 DA H8 H 1 8.17 0.01 . 1 . . . B 13 DA H8 . 11528 1 142 . 2 2 3 3 DA H61 H 1 8.21 0.01 . 1 . . . B 13 DA H61 . 11528 1 143 . 2 2 3 3 DA H62 H 1 6.59 0.01 . 1 . . . B 13 DA H62 . 11528 1 144 . 2 2 4 4 DC H1' H 1 5.86 0.01 . 1 . . . B 14 DC H1' . 11528 1 145 . 2 2 4 4 DC H2' H 1 2.29 0.01 . 1 . . . B 14 DC H2' . 11528 1 146 . 2 2 4 4 DC H2'' H 1 2.50 0.01 . 1 . . . B 14 DC H2'' . 11528 1 147 . 2 2 4 4 DC H3' H 1 4.67 0.01 . 1 . . . B 14 DC H3' . 11528 1 148 . 2 2 4 4 DC H4' H 1 4.28 0.01 . 1 . . . B 14 DC H4' . 11528 1 149 . 2 2 4 4 DC H5 H 1 5.24 0.01 . 1 . . . B 14 DC H5 . 11528 1 150 . 2 2 4 4 DC H5' H 1 4.07 0.01 . 2 . . . B 14 DC H5' . 11528 1 151 . 2 2 4 4 DC H5'' H 1 4.23 0.01 . 2 . . . B 14 DC H5'' . 11528 1 152 . 2 2 4 4 DC H6 H 1 7.38 0.01 . 1 . . . B 14 DC H6 . 11528 1 153 . 2 2 4 4 DC H41 H 1 8.32 0.01 . 1 . . . B 14 DC H41 . 11528 1 154 . 2 2 4 4 DC H42 H 1 6.86 0.01 . 1 . . . B 14 DC H42 . 11528 1 155 . 2 2 5 5 DT H1' H 1 5.78 0.01 . 1 . . . B 15 DT H1' . 11528 1 156 . 2 2 5 5 DT H2' H 1 1.72 0.01 . 2 . . . B 15 DT H2' . 11528 1 157 . 2 2 5 5 DT H2'' H 1 2.27 0.01 . 2 . . . B 15 DT H2'' . 11528 1 158 . 2 2 5 5 DT H3' H 1 4.62 0.01 . 1 . . . B 15 DT H3' . 11528 1 159 . 2 2 5 5 DT H4' H 1 3.92 0.01 . 1 . . . B 15 DT H4' . 11528 1 160 . 2 2 5 5 DT H5' H 1 4.04 0.01 . 2 . . . B 15 DT H5' . 11528 1 161 . 2 2 5 5 DT H5'' H 1 4.23 0.01 . 2 . . . B 15 DT H5'' . 11528 1 162 . 2 2 5 5 DT H6 H 1 7.20 0.01 . 1 . . . B 15 DT H6 . 11528 1 163 . 2 2 5 5 DT H71 H 1 1.72 0.01 . 1 . . . B 15 DT H71 . 11528 1 164 . 2 2 5 5 DT H72 H 1 1.72 0.01 . 1 . . . B 15 DT H72 . 11528 1 165 . 2 2 5 5 DT H73 H 1 1.72 0.01 . 1 . . . B 15 DT H73 . 11528 1 166 . 2 2 6 6 DT H1' H 1 6.03 0.01 . 1 . . . B 16 DT H1' . 11528 1 167 . 2 2 6 6 DT H2' H 1 2.25 0.01 . 1 . . . B 16 DT H2' . 11528 1 168 . 2 2 6 6 DT H2'' H 1 2.50 0.01 . 1 . . . B 16 DT H2'' . 11528 1 169 . 2 2 6 6 DT H3' H 1 4.84 0.01 . 1 . . . B 16 DT H3' . 11528 1 170 . 2 2 6 6 DT H4' H 1 4.16 0.01 . 1 . . . B 16 DT H4' . 11528 1 171 . 2 2 6 6 DT H5' H 1 3.91 0.01 . 2 . . . B 16 DT H5' . 11528 1 172 . 2 2 6 6 DT H5'' H 1 3.98 0.01 . 2 . . . B 16 DT H5'' . 11528 1 173 . 2 2 6 6 DT H6 H 1 7.56 0.01 . 1 . . . B 16 DT H6 . 11528 1 174 . 2 2 6 6 DT H71 H 1 1.64 0.01 . 1 . . . B 16 DT H71 . 11528 1 175 . 2 2 6 6 DT H72 H 1 1.64 0.01 . 1 . . . B 16 DT H72 . 11528 1 176 . 2 2 6 6 DT H73 H 1 1.64 0.01 . 1 . . . B 16 DT H73 . 11528 1 177 . 2 2 7 7 DC H1' H 1 5.70 0.01 . 1 . . . B 17 DC H1' . 11528 1 178 . 2 2 7 7 DC H2' H 1 2.11 0.01 . 1 . . . B 17 DC H2' . 11528 1 179 . 2 2 7 7 DC H2'' H 1 2.38 0.01 . 1 . . . B 17 DC H2'' . 11528 1 180 . 2 2 7 7 DC H3' H 1 4.82 0.01 . 1 . . . B 17 DC H3' . 11528 1 181 . 2 2 7 7 DC H4' H 1 4.08 0.01 . 1 . . . B 17 DC H4' . 11528 1 182 . 2 2 7 7 DC H5 H 1 5.66 0.01 . 1 . . . B 17 DC H5 . 11528 1 183 . 2 2 7 7 DC H5' H 1 4.10 0.01 . 2 . . . B 17 DC H5' . 11528 1 184 . 2 2 7 7 DC H5'' H 1 4.21 0.01 . 2 . . . B 17 DC H5'' . 11528 1 185 . 2 2 7 7 DC H6 H 1 7.50 0.01 . 1 . . . B 17 DC H6 . 11528 1 186 . 2 2 7 7 DC H41 H 1 7.75 0.01 . 1 . . . B 17 DC H41 . 11528 1 187 . 2 2 7 7 DC H42 H 1 7.06 0.01 . 1 . . . B 17 DC H42 . 11528 1 188 . 2 2 8 8 DG H1 H 1 12.87 0.01 . 1 . . . B 18 DG H1 . 11528 1 189 . 2 2 8 8 DG H1' H 1 5.90 0.01 . 1 . . . B 18 DG H1' . 11528 1 190 . 2 2 8 8 DG H2' H 1 2.61 0.01 . 1 . . . B 18 DG H2' . 11528 1 191 . 2 2 8 8 DG H2'' H 1 2.71 0.01 . 1 . . . B 18 DG H2'' . 11528 1 192 . 2 2 8 8 DG H3' H 1 4.97 0.01 . 1 . . . B 18 DG H3' . 11528 1 193 . 2 2 8 8 DG H4' H 1 4.34 0.01 . 1 . . . B 18 DG H4' . 11528 1 194 . 2 2 8 8 DG H5' H 1 4.00 0.01 . 2 . . . B 18 DG H5' . 11528 1 195 . 2 2 8 8 DG H5'' H 1 4.10 0.01 . 2 . . . B 18 DG H5'' . 11528 1 196 . 2 2 8 8 DG H8 H 1 7.90 0.01 . 1 . . . B 18 DG H8 . 11528 1 197 . 2 2 8 8 DG H21 H 1 8.34 0.01 . 1 . . . B 18 DG H21 . 11528 1 198 . 2 2 8 8 DG H22 H 1 6.91 0.01 . 1 . . . B 18 DG H22 . 11528 1 199 . 2 2 9 9 DC H1' H 1 5.76 0.01 . 1 . . . B 19 DC H1' . 11528 1 200 . 2 2 9 9 DC H2' H 1 1.90 0.01 . 1 . . . B 19 DC H2' . 11528 1 201 . 2 2 9 9 DC H2'' H 1 2.32 0.01 . 1 . . . B 19 DC H2'' . 11528 1 202 . 2 2 9 9 DC H3' H 1 4.81 0.01 . 1 . . . B 19 DC H3' . 11528 1 203 . 2 2 9 9 DC H4' H 1 4.15 0.01 . 1 . . . B 19 DC H4' . 11528 1 204 . 2 2 9 9 DC H5 H 1 5.42 0.01 . 1 . . . B 19 DC H5 . 11528 1 205 . 2 2 9 9 DC H5' H 1 4.07 0.01 . 2 . . . B 19 DC H5' . 11528 1 206 . 2 2 9 9 DC H5'' H 1 4.09 0.01 . 2 . . . B 19 DC H5'' . 11528 1 207 . 2 2 9 9 DC H6 H 1 7.32 0.01 . 1 . . . B 19 DC H6 . 11528 1 208 . 2 2 9 9 DC H41 H 1 8.51 0.01 . 1 . . . B 19 DC H41 . 11528 1 209 . 2 2 9 9 DC H42 H 1 6.66 0.01 . 1 . . . B 19 DC H42 . 11528 1 210 . 2 2 10 10 DG H1 H 1 12.87 0.01 . 1 . . . B 20 DG H1 . 11528 1 211 . 2 2 10 10 DG H1' H 1 6.15 0.01 . 1 . . . B 20 DG H1' . 11528 1 212 . 2 2 10 10 DG H2' H 1 2.36 0.01 . 1 . . . B 20 DG H2' . 11528 1 213 . 2 2 10 10 DG H2'' H 1 2.61 0.01 . 1 . . . B 20 DG H2'' . 11528 1 214 . 2 2 10 10 DG H3' H 1 4.67 0.01 . 1 . . . B 20 DG H3' . 11528 1 215 . 2 2 10 10 DG H4' H 1 4.17 0.01 . 1 . . . B 20 DG H4' . 11528 1 216 . 2 2 10 10 DG H5' H 1 4.05 0.01 . 2 . . . B 20 DG H5' . 11528 1 217 . 2 2 10 10 DG H5'' H 1 4.04 0.01 . 2 . . . B 20 DG H5'' . 11528 1 218 . 2 2 10 10 DG H8 H 1 7.94 0.01 . 1 . . . B 20 DG H8 . 11528 1 219 . 2 2 10 10 DG H21 H 1 7.25 0.01 . 1 . . . B 20 DG H21 . 11528 1 220 . 2 2 10 10 DG H22 H 1 6.95 0.01 . 1 . . . B 20 DG H22 . 11528 1 stop_ save_