data_34086 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34086 _Entry.Title ; Solution structure of a human G-Quadruplex hybrid-2 form in complex with a Gold-ligand ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-01-16 _Entry.Accession_date 2017-01-16 _Entry.Last_release_date 2017-05-24 _Entry.Original_release_date 2017-05-24 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 J. Wirmer-Bartoschek J. . . . 34086 2 H. Jonker H. R.A. . . 34086 3 L. Bendel L. E. . . 34086 4 T. Gruen T. . . . 34086 5 C. Bazzicalupi C. . . . 34086 6 L. Messori L. . . . 34086 7 P. Gratteri P. . . . 34086 8 H. Schwalbe H. . . . 34086 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID '2 Auoxo6' . 34086 DNA . 34086 'G-Quadruplex hybrid' . 34086 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34086 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 274 34086 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 . . 2017-06-27 2017-01-16 update BMRB 'update entry citation' 34086 1 . . 2017-05-25 2017-01-16 original author 'original release' 34086 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 5MVB 'BMRB Entry Tracking System' 34086 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34086 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1002/anie.201702135 _Citation.PubMed_ID 28524432 _Citation.Full_citation . _Citation.Title ; Solution NMR Structure of a Ligand/Hybrid-2-G-Quadruplex Complex Reveals Rearrangements that Affect Ligand Binding. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full . _Citation.Journal_volume 56 _Citation.Journal_issue 25 _Citation.Journal_ASTM ACIEAY _Citation.Journal_ISSN 1521-3773 _Citation.Journal_CSD 0179 _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 7102 _Citation.Page_last 7106 _Citation.Year 2017 _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 J. Wirmer-Bartoschek J. . . . 34086 1 2 L. Bendel L. E. . . 34086 1 3 H. Jonker H. R.A. . . 34086 1 4 J. Grun J. T. . . 34086 1 5 F. Papi F. . . . 34086 1 6 C. Bazzicalupi C. . . . 34086 1 7 L. Messori L. . . . 34086 1 8 P. Gratteri P. . . . 34086 1 9 H. Schwalbe H. . . . 34086 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34086 _Assembly.ID 1 _Assembly.Name 'DNA (26-MER)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 34086 1 2 'entity_2, 1' 2 $entity_K B A no . . . . . . 34086 1 3 'entity_2, 2' 2 $entity_K C A no . . . . . . 34086 1 4 entity_3 3 $entity_AUZ D A no . . . . . . 34086 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34086 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; TTAGGGTTAGGGTTAGGGTT AGGGTT ; _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 no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 26 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8200.269 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . DT . 34086 1 2 . DT . 34086 1 3 . DA . 34086 1 4 . DG . 34086 1 5 . DG . 34086 1 6 . DG . 34086 1 7 . DT . 34086 1 8 . DT . 34086 1 9 . DA . 34086 1 10 . DG . 34086 1 11 . DG . 34086 1 12 . DG . 34086 1 13 . DT . 34086 1 14 . DT . 34086 1 15 . DA . 34086 1 16 . DG . 34086 1 17 . DG . 34086 1 18 . DG . 34086 1 19 . DT . 34086 1 20 . DT . 34086 1 21 . DA . 34086 1 22 . DG . 34086 1 23 . DG . 34086 1 24 . DG . 34086 1 25 . DT . 34086 1 26 . DT . 34086 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . DT 1 1 34086 1 . DT 2 2 34086 1 . DA 3 3 34086 1 . DG 4 4 34086 1 . DG 5 5 34086 1 . DG 6 6 34086 1 . DT 7 7 34086 1 . DT 8 8 34086 1 . DA 9 9 34086 1 . DG 10 10 34086 1 . DG 11 11 34086 1 . DG 12 12 34086 1 . DT 13 13 34086 1 . DT 14 14 34086 1 . DA 15 15 34086 1 . DG 16 16 34086 1 . DG 17 17 34086 1 . DG 18 18 34086 1 . DT 19 19 34086 1 . DT 20 20 34086 1 . DA 21 21 34086 1 . DG 22 22 34086 1 . DG 23 23 34086 1 . DG 24 24 34086 1 . DT 25 25 34086 1 . DT 26 26 34086 1 stop_ save_ save_entity_K _Entity.Sf_category entity _Entity.Sf_framecode entity_K _Entity.Entry_ID 34086 _Entity.ID 2 _Entity.BMRB_code K _Entity.Name entity_K _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 K _Entity.Nonpolymer_comp_label $chem_comp_K _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 39.098 _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 'POTASSIUM ION' BMRB 34086 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'POTASSIUM ION' BMRB 34086 2 K 'Three letter code' 34086 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 K $chem_comp_K 34086 2 stop_ save_ save_entity_AUZ _Entity.Sf_category entity _Entity.Sf_framecode entity_AUZ _Entity.Entry_ID 34086 _Entity.ID 3 _Entity.BMRB_code AUZ _Entity.Name entity_AUZ _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 AUZ _Entity.Nonpolymer_comp_label $chem_comp_AUZ _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 794.406 _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 bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii) BMRB 34086 3 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii) BMRB 34086 3 AUZ 'Three letter code' 34086 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 AUZ $chem_comp_AUZ 34086 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 34086 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 34086 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 34086 _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 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 34086 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_K _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_K _Chem_comp.Entry_ID 34086 _Chem_comp.ID K _Chem_comp.Provenance PDB _Chem_comp.Name 'POTASSIUM ION' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code K _Chem_comp.PDB_code K _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 K _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/K/q+1 _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 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula K _Chem_comp.Formula_weight 39.098 _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 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 InChI=1S/K/q+1 InChI InChI 1.03 34086 K NPYPAHLBTDXSSS-UHFFFAOYSA-N InChIKey InChI 1.03 34086 K [K+] SMILES ACDLabs 10.04 34086 K [K+] SMILES CACTVS 3.341 34086 K [K+] SMILES 'OpenEye OEToolkits' 1.5.0 34086 K [K+] SMILES_CANONICAL CACTVS 3.341 34086 K [K+] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34086 K 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 potassium 'SYSTEMATIC NAME' ACDLabs 10.04 34086 K 'potassium(+1) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34086 K 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 K K K K . K . . N 1 . . . 1 no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 34086 K stop_ save_ save_chem_comp_AUZ _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_AUZ _Chem_comp.Entry_ID 34086 _Chem_comp.ID AUZ _Chem_comp.Provenance PDB _Chem_comp.Name bis(m2-Oxo)-bis(2-methyl-2,2'-bipyridine)-di-gold(iii) _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code AUZ _Chem_comp.PDB_code AUZ _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2017-02-07 _Chem_comp.Modified_date 2017-02-07 _Chem_comp.Release_status HOLD _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code AUZ _Chem_comp.Number_atoms_all 56 _Chem_comp.Number_atoms_nh 32 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/2C12H12N2.2Au.2O/c2*1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12;;;;/h2*3-8H,1-2H3;;;;/q;;2*+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 4 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C24 H24 Au2 N4 O2' _Chem_comp.Formula_weight 794.406 _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 5MVB _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 Cc1cccc-2[n+]1[Au]3([n+]4c2cccc4C)O[Au]5(O3)[n+]6c(cccc6-c7[n+]5c(ccc7)C)C SMILES 'OpenEye OEToolkits' 2.0.6 34086 AUZ Cc1cccc-2[n+]1[Au]3([n+]4c2cccc4C)O[Au]5(O3)[n+]6c(cccc6-c7[n+]5c(ccc7)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 2.0.6 34086 AUZ Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n+]6c(C)cccc6c7cccc(C)[n+]57)[n+]12 SMILES CACTVS 3.385 34086 AUZ Cc1cccc2c3cccc(C)[n+]3[Au]4(O[Au]5(O4)[n+]6c(C)cccc6c7cccc(C)[n+]57)[n+]12 SMILES_CANONICAL CACTVS 3.385 34086 AUZ GICNHPJNXLRXOX-UHFFFAOYSA-N InChIKey InChI 1.03 34086 AUZ InChI=1S/2C12H12N2.2Au.2O/c2*1-9-5-3-7-11(13-9)12-8-4-6-10(2)14-12;;;;/h2*3-8H,1-2H3;;;;/q;;2*+2;; InChI InChI 1.03 34086 AUZ 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 C11 C11 C11 C1 . C . . N 0 . . . 1 yes no . . . . -4.693 . 4.170 . 2.010 . 2.886 -2.739 -0.001 1 . 34086 AUZ C12 C12 C12 C2 . C . . N 0 . . . 1 yes no . . . . -6.463 . -0.743 . 0.513 . 2.868 2.742 -0.002 2 . 34086 AUZ C14 C14 C14 C3 . C . . N 0 . . . 1 yes no . . . . -2.758 . -3.325 . 4.426 . -2.868 2.742 0.002 3 . 34086 AUZ C13 C13 C13 C4 . C . . N 0 . . . 1 yes no . . . . -0.892 . 1.515 . 6.035 . -2.886 -2.739 -0.003 4 . 34086 AUZ N11 N11 N11 N1 . N . . N 1 . . . 1 yes no . . . . -5.200 . 2.980 . 1.620 . 2.943 -1.419 0.002 5 . 34086 AUZ C21 C21 C21 C5 . C . . N 0 . . . 1 yes no . . . . -5.193 . 5.338 . 1.487 . 4.027 -3.515 0.006 6 . 34086 AUZ C31 C31 C31 C6 . C . . N 0 . . . 1 yes no . . . . -6.209 . 5.301 . 0.566 . 5.254 -2.868 0.011 7 . 34086 AUZ C41 C41 C41 C7 . C . . N 0 . . . 1 yes no . . . . -6.727 . 4.098 . 0.168 . 5.280 -1.495 0.008 8 . 34086 AUZ C51 C51 C51 C8 . C . . N 0 . . . 1 yes no . . . . -6.202 . 2.932 . 0.710 . 4.078 -0.740 0.006 9 . 34086 AUZ C61 C61 C61 C9 . C . . N 0 . . . 1 no no . . . . -3.568 . 4.207 . 2.999 . 1.539 -3.414 -0.006 10 . 34086 AUZ N12 N12 N12 N2 . N . . N 1 . . . 1 yes no . . . . -6.086 . 0.508 . 0.861 . 2.934 1.423 -0.000 11 . 34086 AUZ C22 C22 C22 C10 . C . . N 0 . . . 1 yes no . . . . -7.464 . -0.933 . -0.408 . 4.003 3.526 -0.002 12 . 34086 AUZ C32 C32 C32 C11 . C . . N 0 . . . 1 yes no . . . . -8.087 . 0.147 . -0.979 . 5.235 2.887 -0.006 13 . 34086 AUZ C42 C42 C42 C12 . C . . N 0 . . . 1 yes no . . . . -7.707 . 1.418 . -0.635 . 5.270 1.514 -0.001 14 . 34086 AUZ C52 C52 C52 C13 . C . . N 0 . . . 1 yes no . . . . -6.690 . 1.582 . 0.300 . 4.074 0.751 0.002 15 . 34086 AUZ C62 C62 C62 C14 . C . . N 0 . . . 1 no no . . . . -5.787 . -1.928 . 1.130 . 1.516 3.408 -0.004 16 . 34086 AUZ N14 N14 N14 N3 . N . . N 1 . . . 1 yes no . . . . -2.207 . -2.159 . 4.821 . -2.934 1.423 0.002 17 . 34086 AUZ C24 C24 C24 C15 . C . . N 0 . . . 1 yes no . . . . -2.265 . -4.516 . 4.888 . -4.003 3.526 0.005 18 . 34086 AUZ C34 C34 C34 C16 . C . . N 0 . . . 1 yes no . . . . -1.211 . -4.528 . 5.762 . -5.235 2.887 0.007 19 . 34086 AUZ C44 C44 C44 C17 . C . . N 0 . . . 1 yes no . . . . -0.650 . -3.349 . 6.173 . -5.270 1.514 0.006 20 . 34086 AUZ C54 C54 C54 C18 . C . . N 0 . . . 1 yes no . . . . -1.174 . -2.152 . 5.687 . -4.074 0.751 0.003 21 . 34086 AUZ C64 C64 C64 C19 . C . . N 0 . . . 1 no no . . . . -3.957 . -3.308 . 3.530 . -1.516 3.408 0.001 22 . 34086 AUZ N13 N13 N13 N4 . N . . N 1 . . . 1 yes no . . . . -1.270 . 0.279 . 5.621 . -2.943 -1.419 -0.002 23 . 34086 AUZ C23 C23 C23 C20 . C . . N 0 . . . 1 yes no . . . . 0.070 . 1.655 . 7.000 . -4.026 -3.516 0.000 24 . 34086 AUZ C33 C33 C33 C21 . C . . N 0 . . . 1 yes no . . . . 0.658 . 0.549 . 7.549 . -5.254 -2.869 0.004 25 . 34086 AUZ C43 C43 C43 C22 . C . . N 0 . . . 1 yes no . . . . 0.289 . -0.702 . 7.135 . -5.280 -1.495 0.003 26 . 34086 AUZ C63 C63 C63 C23 . C . . N 0 . . . 1 no no . . . . -1.512 . 2.736 . 5.429 . -1.538 -3.414 -0.007 27 . 34086 AUZ AU1 AU1 AU1 AU1 . AU . . N 0 . . . 0 no no . . . . -4.628 . 1.072 . 2.260 . 1.404 -0.003 0.000 28 . 34086 AUZ AU2 AU2 AU2 AU2 . AU . . N 0 . . . 0 no no . . . . -2.733 . -0.227 . 4.206 . -1.404 -0.003 -0.002 29 . 34086 AUZ O2 O2 O2 O1 . O . . N 0 . . . 1 no no . . . . -4.096 . -0.718 . 2.876 . 0.001 -0.002 -1.416 30 . 34086 AUZ O1 O1 O1 O2 . O . . N 0 . . . 1 no no . . . . -3.263 . 1.572 . 3.595 . -0.001 -0.007 1.414 31 . 34086 AUZ C53 C53 C53 C24 . C . . N 0 . . . 1 yes no . . . . -0.688 . -0.821 . 6.158 . -4.078 -0.740 0.002 32 . 34086 AUZ H21 H21 H21 H1 . H . . N 0 . . . 1 no no . . . . -4.785 . 6.287 . 1.802 . 3.966 -4.594 0.009 33 . 34086 AUZ H31 H31 H31 H2 . H . . N 0 . . . 1 no no . . . . -6.600 . 6.220 . 0.155 . 6.174 -3.435 0.017 34 . 34086 AUZ H41 H41 H41 H3 . H . . N 0 . . . 1 no no . . . . -7.529 . 4.056 . -0.554 . 6.230 -0.982 0.011 35 . 34086 AUZ H613 H613 H613 H4 . H . . N 0 . . . 0 no no . . . . -3.977 . 4.262 . 4.019 . 1.172 -3.485 -1.030 36 . 34086 AUZ H611 H611 H611 H5 . H . . N 0 . . . 0 no no . . . . -2.960 . 3.296 . 2.897 . 1.633 -4.415 0.415 37 . 34086 AUZ H612 H612 H612 H6 . H . . N 0 . . . 0 no no . . . . -2.941 . 5.090 . 2.808 . 0.838 -2.832 0.592 38 . 34086 AUZ H22 H22 H22 H7 . H . . N 0 . . . 1 no no . . . . -7.761 . -1.934 . -0.683 . 3.935 4.604 -0.003 39 . 34086 AUZ H32 H32 H32 H8 . H . . N 0 . . . 1 no no . . . . -8.877 . -0.004 . -1.700 . 6.151 3.460 -0.008 40 . 34086 AUZ H42 H42 H42 H9 . H . . N 0 . . . 1 no no . . . . -8.188 . 2.276 . -1.081 . 6.223 1.007 0.001 41 . 34086 AUZ H623 H623 H623 H10 . H . . N 0 . . . 0 no no . . . . -4.920 . -2.216 . 0.517 . 1.189 3.570 1.023 42 . 34086 AUZ H622 H622 H622 H11 . H . . N 0 . . . 0 no no . . . . -5.449 . -1.670 . 2.145 . 1.584 4.366 -0.518 43 . 34086 AUZ H621 H621 H621 H12 . H . . N 0 . . . 0 no no . . . . -6.495 . -2.768 . 1.182 . 0.797 2.770 -0.518 44 . 34086 AUZ H24 H24 H24 H13 . H . . N 0 . . . 1 no no . . . . -2.708 . -5.446 . 4.563 . -3.936 4.604 0.007 45 . 34086 AUZ H34 H34 H34 H14 . H . . N 0 . . . 1 no no . . . . -0.822 . -5.467 . 6.127 . -6.151 3.460 0.009 46 . 34086 AUZ H44 H44 H44 H15 . H . . N 0 . . . 1 no no . . . . 0.183 . -3.346 . 6.861 . -6.224 1.007 0.007 47 . 34086 AUZ H643 H643 H643 H16 . H . . N 0 . . . 0 no no . . . . -3.631 . -3.342 . 2.480 . -1.192 3.570 -1.027 48 . 34086 AUZ H641 H641 H641 H17 . H . . N 0 . . . 0 no no . . . . -4.589 . -4.182 . 3.746 . -1.583 4.367 0.515 49 . 34086 AUZ H642 H642 H642 H18 . H . . N 0 . . . 0 no no . . . . -4.533 . -2.387 . 3.705 . -0.796 2.770 0.513 50 . 34086 AUZ H23 H23 H23 H19 . H . . N 0 . . . 1 no no . . . . 0.365 . 2.641 . 7.328 . -3.966 -4.594 -0.001 51 . 34086 AUZ H33 H33 H33 H20 . H . . N 0 . . . 1 no no . . . . 1.415 . 0.663 . 8.311 . -6.174 -3.435 0.007 52 . 34086 AUZ H43 H43 H43 H21 . H . . N 0 . . . 1 no no . . . . 0.750 . -1.581 . 7.561 . -6.230 -0.982 0.006 53 . 34086 AUZ H633 H633 H633 H22 . H . . N 0 . . . 0 no no . . . . -2.401 . 3.023 . 6.009 . -1.171 -3.486 -1.031 54 . 34086 AUZ H631 H631 H631 H23 . H . . N 0 . . . 0 no no . . . . -0.785 . 3.561 . 5.441 . -0.838 -2.832 0.590 55 . 34086 AUZ H632 H632 H632 H24 . H . . N 0 . . . 0 no no . . . . -1.805 . 2.521 . 4.391 . -1.632 -4.415 0.415 56 . 34086 AUZ stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C32 C42 yes N 1 . 34086 AUZ 2 . SING C32 C22 yes N 2 . 34086 AUZ 3 . SING C42 C52 yes N 3 . 34086 AUZ 4 . DOUB C22 C12 yes N 4 . 34086 AUZ 5 . DOUB C41 C31 yes N 5 . 34086 AUZ 6 . SING C41 C51 yes N 6 . 34086 AUZ 7 . SING C52 C51 no N 7 . 34086 AUZ 8 . DOUB C52 N12 yes N 8 . 34086 AUZ 9 . SING C12 N12 yes N 9 . 34086 AUZ 10 . SING C12 C62 no N 10 . 34086 AUZ 11 . SING C31 C21 yes N 11 . 34086 AUZ 12 . DOUB C51 N11 yes N 12 . 34086 AUZ 13 . SING N12 AU1 no N 13 . 34086 AUZ 14 . DOUB C21 C11 yes N 14 . 34086 AUZ 15 . SING N11 C11 yes N 15 . 34086 AUZ 16 . SING N11 AU1 no N 16 . 34086 AUZ 17 . SING C11 C61 no N 17 . 34086 AUZ 18 . SING AU1 O2 no N 18 . 34086 AUZ 19 . SING AU1 O1 no N 19 . 34086 AUZ 20 . SING O2 AU2 no N 20 . 34086 AUZ 21 . SING C64 C14 no N 21 . 34086 AUZ 22 . SING O1 AU2 no N 22 . 34086 AUZ 23 . SING AU2 N14 no N 23 . 34086 AUZ 24 . SING AU2 N13 no N 24 . 34086 AUZ 25 . SING C14 N14 yes N 25 . 34086 AUZ 26 . DOUB C14 C24 yes N 26 . 34086 AUZ 27 . DOUB N14 C54 yes N 27 . 34086 AUZ 28 . SING C24 C34 yes N 28 . 34086 AUZ 29 . SING C63 C13 no N 29 . 34086 AUZ 30 . SING N13 C13 yes N 30 . 34086 AUZ 31 . DOUB N13 C53 yes N 31 . 34086 AUZ 32 . SING C54 C53 no N 32 . 34086 AUZ 33 . SING C54 C44 yes N 33 . 34086 AUZ 34 . DOUB C34 C44 yes N 34 . 34086 AUZ 35 . DOUB C13 C23 yes N 35 . 34086 AUZ 36 . SING C53 C43 yes N 36 . 34086 AUZ 37 . SING C23 C33 yes N 37 . 34086 AUZ 38 . DOUB C43 C33 yes N 38 . 34086 AUZ 39 . SING C21 H21 no N 39 . 34086 AUZ 40 . SING C31 H31 no N 40 . 34086 AUZ 41 . SING C41 H41 no N 41 . 34086 AUZ 42 . SING C61 H613 no N 42 . 34086 AUZ 43 . SING C61 H611 no N 43 . 34086 AUZ 44 . SING C61 H612 no N 44 . 34086 AUZ 45 . SING C22 H22 no N 45 . 34086 AUZ 46 . SING C32 H32 no N 46 . 34086 AUZ 47 . SING C42 H42 no N 47 . 34086 AUZ 48 . SING C62 H623 no N 48 . 34086 AUZ 49 . SING C62 H622 no N 49 . 34086 AUZ 50 . SING C62 H621 no N 50 . 34086 AUZ 51 . SING C24 H24 no N 51 . 34086 AUZ 52 . SING C34 H34 no N 52 . 34086 AUZ 53 . SING C44 H44 no N 53 . 34086 AUZ 54 . SING C64 H643 no N 54 . 34086 AUZ 55 . SING C64 H641 no N 55 . 34086 AUZ 56 . SING C64 H642 no N 56 . 34086 AUZ 57 . SING C23 H23 no N 57 . 34086 AUZ 58 . SING C33 H33 no N 58 . 34086 AUZ 59 . SING C43 H43 no N 59 . 34086 AUZ 60 . SING C63 H633 no N 60 . 34086 AUZ 61 . SING C63 H631 no N 61 . 34086 AUZ 62 . SING C63 H632 no N 62 . 34086 AUZ stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34086 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM DNA 26mer, 70 mM potassium chloride, 25 mM KPi, 0.3 mM DSS, 1.3 mM Auoxo6, 93% H2O/ 7%DMSO-d6.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/ 7%DMSO-d6' _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 Auoxo6 'natural abundance' . . . . . . 1.3 . . mM . . . . 34086 1 2 'DNA 26mer' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34086 1 3 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 34086 1 4 KPi 'natural abundance' . . . . . . 25 . . mM . . . . 34086 1 5 'potassium chloride' 'natural abundance' . . . . . . 70 . . mM . . . . 34086 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 34086 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM DNA 26mer, 70 mM potassium chloride, 25 mM KPi, 0.3 mM DSS, 1.3 mM Auoxo6, 93% D2O / 7% DMSO-d6.' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% D2O / 7% DMSO-d6' _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 Auoxo6 'natural abundance' . . . . . . 1.3 . . mM . . . . 34086 2 2 'DNA 26mer' 'natural abundance' . . 1 $entity_1 . . 1 . . mM . . . . 34086 2 3 DSS 'natural abundance' . . . . . . 0.3 . . mM . . . . 34086 2 4 KPi 'natural abundance' . . . . . . 25 . . mM . . . . 34086 2 5 'potassium chloride' 'natural abundance' . . . . . . 70 . . mM . . . . 34086 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 34086 _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' 95 . mM 34086 1 pH 7 . pH 34086 1 pressure 1 . atm 34086 1 temperature 298 . K 34086 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 34086 _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' 95 . mM 34086 2 pH 7 . pH 34086 2 pressure 1 . atm 34086 2 temperature 298 . K 34086 2 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34086 _Software.ID 1 _Software.Name ARIA _Software.Version '1.2 HJ development version' _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Linge, O'Donoghue and Nilges" . . 34086 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 34086 1 'structure calculation' 34086 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34086 _Software.ID 2 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34086 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 34086 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34086 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard and Kneller' . . 34086 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 34086 3 'data analysis' 34086 3 'peak picking' 34086 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 34086 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34086 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 34086 4 processing 34086 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34086 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 34086 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details cryoprobe _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AV700 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 34086 _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 NMR_spectrometer_1 Bruker AVIII . 600 . . . 34086 1 2 NMR_spectrometer_2 Bruker AV700 . 700 . . . 34086 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 34086 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34086 1 2 '2D NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34086 1 3 '2D COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34086 1 4 '2D COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34086 1 5 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 34086 1 6 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . . . . . . . . . . . . . . . . . . . 34086 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34086 _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 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 34086 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34086 _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 $chem_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 NOESY' . . . 34086 1 2 '2D NOESY' . . . 34086 1 3 '2D COSY' . . . 34086 1 4 '2D COSY' . . . 34086 1 5 '2D 1H-13C HSQC aliphatic' . . . 34086 1 6 '2D 1H-13C HSQC aromatic' . . . 34086 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 DT H1' H 1 5.89 0.02 . 1 . . . A 1 DT H1' . 34086 1 2 . 1 1 1 1 DT H2' H 1 1.99 0.02 . 2 . . . A 1 DT H2' . 34086 1 3 . 1 1 1 1 DT H2'' H 1 2.28 0.02 . 2 . . . A 1 DT H2'' . 34086 1 4 . 1 1 1 1 DT H3' H 1 4.57 0.02 . 1 . . . A 1 DT H3' . 34086 1 5 . 1 1 1 1 DT H4' H 1 3.93 0.02 . 1 . . . A 1 DT H4' . 34086 1 6 . 1 1 1 1 DT H5' H 1 3.74 0.02 . 2 . . . A 1 DT H5' . 34086 1 7 . 1 1 1 1 DT H5'' H 1 3.58 0.02 . 2 . . . A 1 DT H5'' . 34086 1 8 . 1 1 1 1 DT H6 H 1 7.35 0.02 . 1 . . . A 1 DT H6 . 34086 1 9 . 1 1 1 1 DT H71 H 1 1.57 0.02 . 1 . . . A 1 DT H71 . 34086 1 10 . 1 1 1 1 DT H72 H 1 1.57 0.02 . 1 . . . A 1 DT H72 . 34086 1 11 . 1 1 1 1 DT H73 H 1 1.57 0.02 . 1 . . . A 1 DT H73 . 34086 1 12 . 1 1 2 2 DT H1' H 1 5.63 0.02 . 1 . . . A 2 DT H1' . 34086 1 13 . 1 1 2 2 DT H2' H 1 1.70 0.02 . 2 . . . A 2 DT H2' . 34086 1 14 . 1 1 2 2 DT H2'' H 1 1.99 0.02 . 2 . . . A 2 DT H2'' . 34086 1 15 . 1 1 2 2 DT H3' H 1 4.62 0.02 . 1 . . . A 2 DT H3' . 34086 1 16 . 1 1 2 2 DT H4' H 1 3.97 0.02 . 1 . . . A 2 DT H4' . 34086 1 17 . 1 1 2 2 DT H5' H 1 3.78 0.02 . 2 . . . A 2 DT H5' . 34086 1 18 . 1 1 2 2 DT H5'' H 1 3.74 0.02 . 2 . . . A 2 DT H5'' . 34086 1 19 . 1 1 2 2 DT H6 H 1 7.20 0.02 . 1 . . . A 2 DT H6 . 34086 1 20 . 1 1 2 2 DT H71 H 1 1.64 0.02 . 1 . . . A 2 DT H71 . 34086 1 21 . 1 1 2 2 DT H72 H 1 1.64 0.02 . 1 . . . A 2 DT H72 . 34086 1 22 . 1 1 2 2 DT H73 H 1 1.64 0.02 . 1 . . . A 2 DT H73 . 34086 1 23 . 1 1 3 3 DA H1' H 1 5.66 0.02 . 1 . . . A 3 DA H1' . 34086 1 24 . 1 1 3 3 DA H2 H 1 7.80 0.02 . 1 . . . A 3 DA H2 . 34086 1 25 . 1 1 3 3 DA H2' H 1 2.73 0.02 . 2 . . . A 3 DA H2' . 34086 1 26 . 1 1 3 3 DA H2'' H 1 2.62 0.02 . 2 . . . A 3 DA H2'' . 34086 1 27 . 1 1 3 3 DA H3' H 1 4.99 0.02 . 1 . . . A 3 DA H3' . 34086 1 28 . 1 1 3 3 DA H4' H 1 4.28 0.02 . 1 . . . A 3 DA H4' . 34086 1 29 . 1 1 3 3 DA H8 H 1 7.97 0.02 . 1 . . . A 3 DA H8 . 34086 1 30 . 1 1 4 4 DG H1 H 1 11.61 0.02 . 1 . . . A 4 DG H1 . 34086 1 31 . 1 1 4 4 DG H1' H 1 6.01 0.02 . 1 . . . A 4 DG H1' . 34086 1 32 . 1 1 4 4 DG H2' H 1 3.48 0.02 . 2 . . . A 4 DG H2' . 34086 1 33 . 1 1 4 4 DG H2'' H 1 2.95 0.02 . 2 . . . A 4 DG H2'' . 34086 1 34 . 1 1 4 4 DG H3' H 1 4.89 0.02 . 1 . . . A 4 DG H3' . 34086 1 35 . 1 1 4 4 DG H4' H 1 4.62 0.02 . 1 . . . A 4 DG H4' . 34086 1 36 . 1 1 4 4 DG H5' H 1 4.44 0.02 . 2 . . . A 4 DG H5' . 34086 1 37 . 1 1 4 4 DG H5'' H 1 4.28 0.02 . 2 . . . A 4 DG H5'' . 34086 1 38 . 1 1 4 4 DG H8 H 1 7.34 0.02 . 1 . . . A 4 DG H8 . 34086 1 39 . 1 1 5 5 DG H1 H 1 11.84 0.02 . 1 . . . A 5 DG H1 . 34086 1 40 . 1 1 5 5 DG H1' H 1 5.63 0.02 . 1 . . . A 5 DG H1' . 34086 1 41 . 1 1 5 5 DG H2' H 1 2.51 0.02 . 2 . . . A 5 DG H2' . 34086 1 42 . 1 1 5 5 DG H2'' H 1 2.62 0.02 . 2 . . . A 5 DG H2'' . 34086 1 43 . 1 1 5 5 DG H3' H 1 5.03 0.02 . 1 . . . A 5 DG H3' . 34086 1 44 . 1 1 5 5 DG H4' H 1 4.28 0.02 . 1 . . . A 5 DG H4' . 34086 1 45 . 1 1 5 5 DG H5' H 1 4.35 0.02 . 2 . . . A 5 DG H5' . 34086 1 46 . 1 1 5 5 DG H5'' H 1 4.24 0.02 . 2 . . . A 5 DG H5'' . 34086 1 47 . 1 1 5 5 DG H8 H 1 7.92 0.02 . 1 . . . A 5 DG H8 . 34086 1 48 . 1 1 6 6 DG H1 H 1 10.94 0.02 . 1 . . . A 6 DG H1 . 34086 1 49 . 1 1 6 6 DG H1' H 1 6.01 0.02 . 1 . . . A 6 DG H1' . 34086 1 50 . 1 1 6 6 DG H2' H 1 2.41 0.02 . 2 . . . A 6 DG H2' . 34086 1 51 . 1 1 6 6 DG H2'' H 1 2.33 0.02 . 2 . . . A 6 DG H2'' . 34086 1 52 . 1 1 6 6 DG H3' H 1 4.98 0.02 . 1 . . . A 6 DG H3' . 34086 1 53 . 1 1 6 6 DG H4' H 1 4.42 0.02 . 1 . . . A 6 DG H4' . 34086 1 54 . 1 1 6 6 DG H5' H 1 4.21 0.02 . 2 . . . A 6 DG H5' . 34086 1 55 . 1 1 6 6 DG H5'' H 1 4.08 0.02 . 2 . . . A 6 DG H5'' . 34086 1 56 . 1 1 6 6 DG H8 H 1 7.76 0.02 . 1 . . . A 6 DG H8 . 34086 1 57 . 1 1 7 7 DT H1' H 1 6.27 0.02 . 1 . . . A 7 DT H1' . 34086 1 58 . 1 1 7 7 DT H2' H 1 2.25 0.02 . 2 . . . A 7 DT H2' . 34086 1 59 . 1 1 7 7 DT H2'' H 1 2.49 0.02 . 2 . . . A 7 DT H2'' . 34086 1 60 . 1 1 7 7 DT H3' H 1 4.61 0.02 . 1 . . . A 7 DT H3' . 34086 1 61 . 1 1 7 7 DT H4' H 1 4.35 0.02 . 1 . . . A 7 DT H4' . 34086 1 62 . 1 1 7 7 DT H5' H 1 4.09 0.02 . 2 . . . A 7 DT H5' . 34086 1 63 . 1 1 7 7 DT H5'' H 1 4.05 0.02 . 2 . . . A 7 DT H5'' . 34086 1 64 . 1 1 7 7 DT H6 H 1 7.67 0.02 . 1 . . . A 7 DT H6 . 34086 1 65 . 1 1 7 7 DT H71 H 1 1.86 0.02 . 1 . . . A 7 DT H71 . 34086 1 66 . 1 1 7 7 DT H72 H 1 1.86 0.02 . 1 . . . A 7 DT H72 . 34086 1 67 . 1 1 7 7 DT H73 H 1 1.86 0.02 . 1 . . . A 7 DT H73 . 34086 1 68 . 1 1 8 8 DT H1' H 1 5.76 0.02 . 1 . . . A 8 DT H1' . 34086 1 69 . 1 1 8 8 DT H2' H 1 1.96 0.02 . 2 . . . A 8 DT H2' . 34086 1 70 . 1 1 8 8 DT H2'' H 1 2.16 0.02 . 2 . . . A 8 DT H2'' . 34086 1 71 . 1 1 8 8 DT H3' H 1 4.61 0.02 . 1 . . . A 8 DT H3' . 34086 1 72 . 1 1 8 8 DT H4' H 1 4.05 0.02 . 1 . . . A 8 DT H4' . 34086 1 73 . 1 1 8 8 DT H5' H 1 3.97 0.02 . 2 . . . A 8 DT H5' . 34086 1 74 . 1 1 8 8 DT H5'' H 1 3.93 0.02 . 2 . . . A 8 DT H5'' . 34086 1 75 . 1 1 8 8 DT H6 H 1 7.43 0.02 . 1 . . . A 8 DT H6 . 34086 1 76 . 1 1 8 8 DT H71 H 1 1.77 0.02 . 1 . . . A 8 DT H71 . 34086 1 77 . 1 1 8 8 DT H72 H 1 1.77 0.02 . 1 . . . A 8 DT H72 . 34086 1 78 . 1 1 8 8 DT H73 H 1 1.77 0.02 . 1 . . . A 8 DT H73 . 34086 1 79 . 1 1 9 9 DA H1' H 1 5.59 0.02 . 1 . . . A 9 DA H1' . 34086 1 80 . 1 1 9 9 DA H2 H 1 7.55 0.02 . 1 . . . A 9 DA H2 . 34086 1 81 . 1 1 9 9 DA H2' H 1 1.95 0.02 . 2 . . . A 9 DA H2' . 34086 1 82 . 1 1 9 9 DA H2'' H 1 2.44 0.02 . 2 . . . A 9 DA H2'' . 34086 1 83 . 1 1 9 9 DA H3' H 1 4.66 0.02 . 1 . . . A 9 DA H3' . 34086 1 84 . 1 1 9 9 DA H4' H 1 4.26 0.02 . 1 . . . A 9 DA H4' . 34086 1 85 . 1 1 9 9 DA H5' H 1 3.63 0.02 . 2 . . . A 9 DA H5' . 34086 1 86 . 1 1 9 9 DA H5'' H 1 3.14 0.02 . 2 . . . A 9 DA H5'' . 34086 1 87 . 1 1 9 9 DA H8 H 1 7.71 0.02 . 1 . . . A 9 DA H8 . 34086 1 88 . 1 1 10 10 DG H1 H 1 11.08 0.02 . 1 . . . A 10 DG H1 . 34086 1 89 . 1 1 10 10 DG H1' H 1 6.08 0.02 . 1 . . . A 10 DG H1' . 34086 1 90 . 1 1 10 10 DG H2' H 1 3.72 0.02 . 2 . . . A 10 DG H2' . 34086 1 91 . 1 1 10 10 DG H2'' H 1 3.14 0.02 . 2 . . . A 10 DG H2'' . 34086 1 92 . 1 1 10 10 DG H3' H 1 4.85 0.02 . 1 . . . A 10 DG H3' . 34086 1 93 . 1 1 10 10 DG H4' H 1 4.54 0.02 . 1 . . . A 10 DG H4' . 34086 1 94 . 1 1 10 10 DG H5' H 1 4.45 0.02 . 2 . . . A 10 DG H5' . 34086 1 95 . 1 1 10 10 DG H5'' H 1 4.10 0.02 . 2 . . . A 10 DG H5'' . 34086 1 96 . 1 1 10 10 DG H8 H 1 7.26 0.02 . 1 . . . A 10 DG H8 . 34086 1 97 . 1 1 11 11 DG H1 H 1 11.15 0.02 . 1 . . . A 11 DG H1 . 34086 1 98 . 1 1 11 11 DG H1' H 1 5.83 0.02 . 1 . . . A 11 DG H1' . 34086 1 99 . 1 1 11 11 DG H2' H 1 2.55 0.02 . 2 . . . A 11 DG H2' . 34086 1 100 . 1 1 11 11 DG H2'' H 1 2.38 0.02 . 2 . . . A 11 DG H2'' . 34086 1 101 . 1 1 11 11 DG H3' H 1 5.07 0.02 . 1 . . . A 11 DG H3' . 34086 1 102 . 1 1 11 11 DG H4' H 1 4.25 0.02 . 1 . . . A 11 DG H4' . 34086 1 103 . 1 1 11 11 DG H5' H 1 4.33 0.02 . 2 . . . A 11 DG H5' . 34086 1 104 . 1 1 11 11 DG H5'' H 1 4.24 0.02 . 2 . . . A 11 DG H5'' . 34086 1 105 . 1 1 11 11 DG H8 H 1 7.42 0.02 . 1 . . . A 11 DG H8 . 34086 1 106 . 1 1 12 12 DG H1 H 1 11.79 0.02 . 1 . . . A 12 DG H1 . 34086 1 107 . 1 1 12 12 DG H1' H 1 6.04 0.02 . 1 . . . A 12 DG H1' . 34086 1 108 . 1 1 12 12 DG H2' H 1 2.72 0.02 . 2 . . . A 12 DG H2' . 34086 1 109 . 1 1 12 12 DG H2'' H 1 2.54 0.02 . 2 . . . A 12 DG H2'' . 34086 1 110 . 1 1 12 12 DG H3' H 1 5.14 0.02 . 1 . . . A 12 DG H3' . 34086 1 111 . 1 1 12 12 DG H4' H 1 4.48 0.02 . 1 . . . A 12 DG H4' . 34086 1 112 . 1 1 12 12 DG H5' H 1 4.17 0.02 . 2 . . . A 12 DG H5' . 34086 1 113 . 1 1 12 12 DG H5'' H 1 4.24 0.02 . 2 . . . A 12 DG H5'' . 34086 1 114 . 1 1 12 12 DG H8 H 1 8.20 0.02 . 1 . . . A 12 DG H8 . 34086 1 115 . 1 1 13 13 DT H1' H 1 6.24 0.02 . 1 . . . A 13 DT H1' . 34086 1 116 . 1 1 13 13 DT H2' H 1 2.35 0.02 . 2 . . . A 13 DT H2' . 34086 1 117 . 1 1 13 13 DT H2'' H 1 2.63 0.02 . 2 . . . A 13 DT H2'' . 34086 1 118 . 1 1 13 13 DT H3' H 1 4.94 0.02 . 1 . . . A 13 DT H3' . 34086 1 119 . 1 1 13 13 DT H4' H 1 4.45 0.02 . 1 . . . A 13 DT H4' . 34086 1 120 . 1 1 13 13 DT H5' H 1 4.28 0.02 . 2 . . . A 13 DT H5' . 34086 1 121 . 1 1 13 13 DT H5'' H 1 4.17 0.02 . 2 . . . A 13 DT H5'' . 34086 1 122 . 1 1 13 13 DT H6 H 1 7.78 0.02 . 1 . . . A 13 DT H6 . 34086 1 123 . 1 1 13 13 DT H71 H 1 1.95 0.02 . 1 . . . A 13 DT H71 . 34086 1 124 . 1 1 13 13 DT H72 H 1 1.95 0.02 . 1 . . . A 13 DT H72 . 34086 1 125 . 1 1 13 13 DT H73 H 1 1.95 0.02 . 2 . . . A 13 DT H73 . 34086 1 126 . 1 1 14 14 DT H1' H 1 5.87 0.02 . 1 . . . A 14 DT H1' . 34086 1 127 . 1 1 14 14 DT H2' H 1 1.63 0.02 . 2 . . . A 14 DT H2' . 34086 1 128 . 1 1 14 14 DT H2'' H 1 2.15 0.02 . 2 . . . A 14 DT H2'' . 34086 1 129 . 1 1 14 14 DT H3' H 1 4.79 0.02 . 1 . . . A 14 DT H3' . 34086 1 130 . 1 1 14 14 DT H4' H 1 4.38 0.02 . 1 . . . A 14 DT H4' . 34086 1 131 . 1 1 14 14 DT H5' H 1 4.24 0.02 . 2 . . . A 14 DT H5' . 34086 1 132 . 1 1 14 14 DT H5'' H 1 4.06 0.02 . 2 . . . A 14 DT H5'' . 34086 1 133 . 1 1 14 14 DT H6 H 1 7.55 0.02 . 1 . . . A 14 DT H6 . 34086 1 134 . 1 1 14 14 DT H71 H 1 1.70 0.02 . 1 . . . A 14 DT H71 . 34086 1 135 . 1 1 14 14 DT H72 H 1 1.70 0.02 . 1 . . . A 14 DT H72 . 34086 1 136 . 1 1 14 14 DT H73 H 1 1.70 0.02 . 1 . . . A 14 DT H73 . 34086 1 137 . 1 1 15 15 DA H1' H 1 5.63 0.02 . 1 . . . A 15 DA H1' . 34086 1 138 . 1 1 15 15 DA H2 H 1 7.69 0.02 . 1 . . . A 15 DA H2 . 34086 1 139 . 1 1 15 15 DA H2' H 1 2.55 0.02 . 2 . . . A 15 DA H2' . 34086 1 140 . 1 1 15 15 DA H2'' H 1 2.61 0.02 . 2 . . . A 15 DA H2'' . 34086 1 141 . 1 1 15 15 DA H3' H 1 5.02 0.02 . 1 . . . A 15 DA H3' . 34086 1 142 . 1 1 15 15 DA H4' H 1 4.32 0.02 . 1 . . . A 15 DA H4' . 34086 1 143 . 1 1 15 15 DA H5' H 1 4.09 0.02 . 2 . . . A 15 DA H5' . 34086 1 144 . 1 1 15 15 DA H5'' H 1 3.98 0.02 . 2 . . . A 15 DA H5'' . 34086 1 145 . 1 1 15 15 DA H8 H 1 8.02 0.02 . 1 . . . A 15 DA H8 . 34086 1 146 . 1 1 16 16 DG H1 H 1 10.99 0.02 . 1 . . . A 16 DG H1 . 34086 1 147 . 1 1 16 16 DG H1' H 1 5.97 0.02 . 1 . . . A 16 DG H1' . 34086 1 148 . 1 1 16 16 DG H2' H 1 3.52 0.02 . 2 . . . A 16 DG H2' . 34086 1 149 . 1 1 16 16 DG H2'' H 1 2.94 0.02 . 2 . . . A 16 DG H2'' . 34086 1 150 . 1 1 16 16 DG H3' H 1 4.88 0.02 . 1 . . . A 16 DG H3' . 34086 1 151 . 1 1 16 16 DG H4' H 1 4.65 0.02 . 1 . . . A 16 DG H4' . 34086 1 152 . 1 1 16 16 DG H5' H 1 4.47 0.02 . 2 . . . A 16 DG H5' . 34086 1 153 . 1 1 16 16 DG H5'' H 1 4.34 0.02 . 2 . . . A 16 DG H5'' . 34086 1 154 . 1 1 16 16 DG H8 H 1 7.10 0.02 . 1 . . . A 16 DG H8 . 34086 1 155 . 1 1 17 17 DG H1 H 1 11.42 0.02 . 1 . . . A 17 DG H1 . 34086 1 156 . 1 1 17 17 DG H1' H 1 5.75 0.02 . 1 . . . A 17 DG H1' . 34086 1 157 . 1 1 17 17 DG H2' H 1 2.32 0.02 . 2 . . . A 17 DG H2' . 34086 1 158 . 1 1 17 17 DG H2'' H 1 2.69 0.02 . 2 . . . A 17 DG H2'' . 34086 1 159 . 1 1 17 17 DG H3' H 1 4.91 0.02 . 1 . . . A 17 DG H3' . 34086 1 160 . 1 1 17 17 DG H4' H 1 4.22 0.02 . 1 . . . A 17 DG H4' . 34086 1 161 . 1 1 17 17 DG H5' H 1 4.39 0.02 . 2 . . . A 17 DG H5' . 34086 1 162 . 1 1 17 17 DG H5'' H 1 4.23 0.02 . 2 . . . A 17 DG H5'' . 34086 1 163 . 1 1 17 17 DG H8 H 1 7.64 0.02 . 1 . . . A 17 DG H8 . 34086 1 164 . 1 1 18 18 DG H1 H 1 10.71 0.02 . 1 . . . A 18 DG H1 . 34086 1 165 . 1 1 18 18 DG H1' H 1 6.24 0.02 . 1 . . . A 18 DG H1' . 34086 1 166 . 1 1 18 18 DG H2' H 1 2.25 0.02 . 2 . . . A 18 DG H2' . 34086 1 167 . 1 1 18 18 DG H2'' H 1 2.54 0.02 . 2 . . . A 18 DG H2'' . 34086 1 168 . 1 1 18 18 DG H3' H 1 4.99 0.02 . 1 . . . A 18 DG H3' . 34086 1 169 . 1 1 18 18 DG H4' H 1 4.28 0.02 . 1 . . . A 18 DG H4' . 34086 1 170 . 1 1 18 18 DG H5' H 1 3.97 0.02 . 2 . . . A 18 DG H5' . 34086 1 171 . 1 1 18 18 DG H5'' H 1 3.89 0.02 . 2 . . . A 18 DG H5'' . 34086 1 172 . 1 1 18 18 DG H8 H 1 7.69 0.02 . 1 . . . A 18 DG H8 . 34086 1 173 . 1 1 19 19 DT H1' H 1 6.37 0.02 . 1 . . . A 19 DT H1' . 34086 1 174 . 1 1 19 19 DT H2' H 1 2.45 0.02 . 2 . . . A 19 DT H2' . 34086 1 175 . 1 1 19 19 DT H2'' H 1 2.54 0.02 . 2 . . . A 19 DT H2'' . 34086 1 176 . 1 1 19 19 DT H3' H 1 4.81 0.02 . 1 . . . A 19 DT H3' . 34086 1 177 . 1 1 19 19 DT H4' H 1 4.36 0.02 . 1 . . . A 19 DT H4' . 34086 1 178 . 1 1 19 19 DT H5' H 1 4.12 0.02 . 2 . . . A 19 DT H5' . 34086 1 179 . 1 1 19 19 DT H5'' H 1 4.05 0.02 . 2 . . . A 19 DT H5'' . 34086 1 180 . 1 1 19 19 DT H6 H 1 7.73 0.02 . 1 . . . A 19 DT H6 . 34086 1 181 . 1 1 19 19 DT H71 H 1 1.96 0.02 . 1 . . . A 19 DT H71 . 34086 1 182 . 1 1 19 19 DT H72 H 1 1.96 0.02 . 1 . . . A 19 DT H72 . 34086 1 183 . 1 1 19 19 DT H73 H 1 1.96 0.02 . 1 . . . A 19 DT H73 . 34086 1 184 . 1 1 20 20 DT H1' H 1 6.24 0.02 . 1 . . . A 20 DT H1' . 34086 1 185 . 1 1 20 20 DT H2' H 1 2.16 0.02 . 2 . . . A 20 DT H2' . 34086 1 186 . 1 1 20 20 DT H2'' H 1 2.47 0.02 . 2 . . . A 20 DT H2'' . 34086 1 187 . 1 1 20 20 DT H3' H 1 4.90 0.02 . 1 . . . A 20 DT H3' . 34086 1 188 . 1 1 20 20 DT H4' H 1 4.31 0.02 . 1 . . . A 20 DT H4' . 34086 1 189 . 1 1 20 20 DT H5' H 1 4.23 0.02 . 2 . . . A 20 DT H5' . 34086 1 190 . 1 1 20 20 DT H5'' H 1 4.13 0.02 . 2 . . . A 20 DT H5'' . 34086 1 191 . 1 1 20 20 DT H6 H 1 7.67 0.02 . 1 . . . A 20 DT H6 . 34086 1 192 . 1 1 20 20 DT H71 H 1 2.02 0.02 . 1 . . . A 20 DT H71 . 34086 1 193 . 1 1 20 20 DT H72 H 1 2.02 0.02 . 1 . . . A 20 DT H72 . 34086 1 194 . 1 1 20 20 DT H73 H 1 2.02 0.02 . 1 . . . A 20 DT H73 . 34086 1 195 . 1 1 21 21 DA H1' H 1 6.58 0.02 . 1 . . . A 21 DA H1' . 34086 1 196 . 1 1 21 21 DA H2 H 1 8.31 0.02 . 1 . . . A 21 DA H2 . 34086 1 197 . 1 1 21 21 DA H2' H 1 3.06 0.02 . 2 . . . A 21 DA H2' . 34086 1 198 . 1 1 21 21 DA H2'' H 1 2.86 0.02 . 2 . . . A 21 DA H2'' . 34086 1 199 . 1 1 21 21 DA H3' H 1 5.17 0.02 . 1 . . . A 21 DA H3' . 34086 1 200 . 1 1 21 21 DA H4' H 1 4.55 0.02 . 1 . . . A 21 DA H4' . 34086 1 201 . 1 1 21 21 DA H5' H 1 4.22 0.02 . 2 . . . A 21 DA H5' . 34086 1 202 . 1 1 21 21 DA H5'' H 1 4.18 0.02 . 2 . . . A 21 DA H5'' . 34086 1 203 . 1 1 21 21 DA H8 H 1 8.50 0.02 . 1 . . . A 21 DA H8 . 34086 1 204 . 1 1 22 22 DG H1 H 1 11.63 0.02 . 1 . . . A 22 DG H1 . 34086 1 205 . 1 1 22 22 DG H1' H 1 5.84 0.02 . 1 . . . A 22 DG H1' . 34086 1 206 . 1 1 22 22 DG H2' H 1 3.32 0.02 . 2 . . . A 22 DG H2' . 34086 1 207 . 1 1 22 22 DG H2'' H 1 2.93 0.02 . 2 . . . A 22 DG H2'' . 34086 1 208 . 1 1 22 22 DG H3' H 1 4.98 0.02 . 1 . . . A 22 DG H3' . 34086 1 209 . 1 1 22 22 DG H4' H 1 4.45 0.02 . 1 . . . A 22 DG H4' . 34086 1 210 . 1 1 22 22 DG H5' H 1 4.26 0.02 . 2 . . . A 22 DG H5' . 34086 1 211 . 1 1 22 22 DG H5'' H 1 4.19 0.02 . 2 . . . A 22 DG H5'' . 34086 1 212 . 1 1 22 22 DG H8 H 1 6.95 0.02 . 1 . . . A 22 DG H8 . 34086 1 213 . 1 1 23 23 DG H1 H 1 11.46 0.02 . 1 . . . A 23 DG H1 . 34086 1 214 . 1 1 23 23 DG H1' H 1 5.70 0.02 . 1 . . . A 23 DG H1' . 34086 1 215 . 1 1 23 23 DG H2' H 1 2.58 0.02 . 2 . . . A 23 DG H2' . 34086 1 216 . 1 1 23 23 DG H2'' H 1 2.62 0.02 . 2 . . . A 23 DG H2'' . 34086 1 217 . 1 1 23 23 DG H3' H 1 5.04 0.02 . 1 . . . A 23 DG H3' . 34086 1 218 . 1 1 23 23 DG H4' H 1 4.33 0.02 . 1 . . . A 23 DG H4' . 34086 1 219 . 1 1 23 23 DG H8 H 1 7.91 0.02 . 1 . . . A 23 DG H8 . 34086 1 220 . 1 1 24 24 DG H1 H 1 11.28 0.02 . 1 . . . A 24 DG H1 . 34086 1 221 . 1 1 24 24 DG H1' H 1 6.18 0.02 . 1 . . . A 24 DG H1' . 34086 1 222 . 1 1 24 24 DG H2' H 1 2.50 0.02 . 2 . . . A 24 DG H2' . 34086 1 223 . 1 1 24 24 DG H2'' H 1 2.75 0.02 . 2 . . . A 24 DG H2'' . 34086 1 224 . 1 1 24 24 DG H3' H 1 4.92 0.02 . 1 . . . A 24 DG H3' . 34086 1 225 . 1 1 24 24 DG H4' H 1 4.47 0.02 . 1 . . . A 24 DG H4' . 34086 1 226 . 1 1 24 24 DG H5' H 1 4.12 0.02 . 2 . . . A 24 DG H5' . 34086 1 227 . 1 1 24 24 DG H5'' H 1 4.24 0.02 . 2 . . . A 24 DG H5'' . 34086 1 228 . 1 1 24 24 DG H8 H 1 7.75 0.02 . 1 . . . A 24 DG H8 . 34086 1 229 . 1 1 25 25 DT H1' H 1 6.07 0.02 . 1 . . . A 25 DT H1' . 34086 1 230 . 1 1 25 25 DT H2' H 1 2.10 0.02 . 2 . . . A 25 DT H2' . 34086 1 231 . 1 1 25 25 DT H2'' H 1 2.37 0.02 . 2 . . . A 25 DT H2'' . 34086 1 232 . 1 1 25 25 DT H3' H 1 4.77 0.02 . 1 . . . A 25 DT H3' . 34086 1 233 . 1 1 25 25 DT H4' H 1 4.23 0.02 . 1 . . . A 25 DT H4' . 34086 1 234 . 1 1 25 25 DT H5' H 1 4.30 0.02 . 2 . . . A 25 DT H5' . 34086 1 235 . 1 1 25 25 DT H5'' H 1 4.11 0.02 . 2 . . . A 25 DT H5'' . 34086 1 236 . 1 1 25 25 DT H6 H 1 7.28 0.02 . 1 . . . A 25 DT H6 . 34086 1 237 . 1 1 25 25 DT H71 H 1 1.48 0.02 . 1 . . . A 25 DT H71 . 34086 1 238 . 1 1 25 25 DT H72 H 1 1.48 0.02 . 1 . . . A 25 DT H72 . 34086 1 239 . 1 1 25 25 DT H73 H 1 1.48 0.02 . 1 . . . A 25 DT H73 . 34086 1 240 . 1 1 26 26 DT H1' H 1 5.82 0.02 . 1 . . . A 26 DT H1' . 34086 1 241 . 1 1 26 26 DT H2' H 1 2.07 0.02 . 2 . . . A 26 DT H2' . 34086 1 242 . 1 1 26 26 DT H2'' H 1 2.18 0.02 . 2 . . . A 26 DT H2'' . 34086 1 243 . 1 1 26 26 DT H3' H 1 4.41 0.02 . 1 . . . A 26 DT H3' . 34086 1 244 . 1 1 26 26 DT H4' H 1 3.88 0.02 . 1 . . . A 26 DT H4' . 34086 1 245 . 1 1 26 26 DT H5' H 1 4.06 0.02 . 2 . . . A 26 DT H5' . 34086 1 246 . 1 1 26 26 DT H5'' H 1 3.97 0.02 . 2 . . . A 26 DT H5'' . 34086 1 247 . 1 1 26 26 DT H6 H 1 7.33 0.02 . 1 . . . A 26 DT H6 . 34086 1 248 . 1 1 26 26 DT H71 H 1 1.57 0.02 . 1 . . . A 26 DT H71 . 34086 1 249 . 1 1 26 26 DT H72 H 1 1.57 0.02 . 1 . . . A 26 DT H72 . 34086 1 250 . 1 1 26 26 DT H73 H 1 1.57 0.02 . 1 . . . A 26 DT H73 . 34086 1 251 . 4 3 1 1 AUZ H21 H 1 6.99 0.02 . 4 . . . A 103 AUZ H21 . 34086 1 252 . 4 3 1 1 AUZ H22 H 1 7.00 0.02 . 4 . . . A 103 AUZ H22 . 34086 1 253 . 4 3 1 1 AUZ H23 H 1 7.00 0.02 . 4 . . . A 103 AUZ H23 . 34086 1 254 . 4 3 1 1 AUZ H24 H 1 6.99 0.02 . 4 . . . A 103 AUZ H24 . 34086 1 255 . 4 3 1 1 AUZ H31 H 1 8.01 0.02 . 4 . . . A 103 AUZ H31 . 34086 1 256 . 4 3 1 1 AUZ H32 H 1 7.91 0.02 . 4 . . . A 103 AUZ H32 . 34086 1 257 . 4 3 1 1 AUZ H33 H 1 7.91 0.02 . 4 . . . A 103 AUZ H33 . 34086 1 258 . 4 3 1 1 AUZ H34 H 1 8.01 0.02 . 4 . . . A 103 AUZ H34 . 34086 1 259 . 4 3 1 1 AUZ H41 H 1 7.83 0.02 . 4 . . . A 103 AUZ H41 . 34086 1 260 . 4 3 1 1 AUZ H42 H 1 7.83 0.02 . 4 . . . A 103 AUZ H42 . 34086 1 261 . 4 3 1 1 AUZ H43 H 1 7.83 0.02 . 4 . . . A 103 AUZ H43 . 34086 1 262 . 4 3 1 1 AUZ H44 H 1 7.83 0.02 . 4 . . . A 103 AUZ H44 . 34086 1 263 . 4 3 1 1 AUZ H611 H 1 1.94 0.02 . 4 . . . A 103 AUZ H611 . 34086 1 264 . 4 3 1 1 AUZ H612 H 1 1.94 0.02 . 4 . . . A 103 AUZ H612 . 34086 1 265 . 4 3 1 1 AUZ H613 H 1 1.94 0.02 . 4 . . . A 103 AUZ H613 . 34086 1 266 . 4 3 1 1 AUZ H621 H 1 2.20 0.02 . 4 . . . A 103 AUZ H621 . 34086 1 267 . 4 3 1 1 AUZ H622 H 1 2.20 0.02 . 4 . . . A 103 AUZ H622 . 34086 1 268 . 4 3 1 1 AUZ H623 H 1 2.20 0.02 . 4 . . . A 103 AUZ H623 . 34086 1 269 . 4 3 1 1 AUZ H631 H 1 2.20 0.02 . 4 . . . A 103 AUZ H631 . 34086 1 270 . 4 3 1 1 AUZ H632 H 1 2.20 0.02 . 4 . . . A 103 AUZ H632 . 34086 1 271 . 4 3 1 1 AUZ H633 H 1 2.20 0.02 . 4 . . . A 103 AUZ H633 . 34086 1 272 . 4 3 1 1 AUZ H641 H 1 1.94 0.02 . 4 . . . A 103 AUZ H641 . 34086 1 273 . 4 3 1 1 AUZ H642 H 1 1.94 0.02 . 4 . . . A 103 AUZ H642 . 34086 1 274 . 4 3 1 1 AUZ H643 H 1 1.94 0.02 . 4 . . . A 103 AUZ H643 . 34086 1 stop_ save_