data_18984 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18984 _Entry.Title ; DNA containing a cluster of 8-oxo-guanine and abasic site lesion : alpha anomer (AP6, 8OG 14) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-01-29 _Entry.Accession_date 2013-01-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Jan Zalesak . . . 18984 2 Muriel Jourdan . . . 18984 3 Jean-Francois Constant . . . 18984 4 Morgane Lourdin . . . 18984 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' . 18984 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 8-oxo-guanine . 18984 'abasic site' . 18984 'DNA lesion cluster' . 18984 NMR . 18984 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18984 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 182 18984 '31P chemical shifts' 20 18984 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 3 . . 2014-05-05 2013-01-29 update BMRB 'update entry citation' 18984 2 . . 2014-02-17 2013-01-29 update BMRB 'update entry citation' 18984 1 . . 2014-01-06 2013-01-29 original author 'original release' 18984 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 18979 'DNA duplex containing a cluster of 8-oxo-guanine and abasic site lesion : beta anomer' 18984 BMRB 18981 'DNA duplex containing a cluster of mutagenic 8-oxo-guanine and abasic site lesion' 18984 BMRB 18985 'DNA containing a cluster of 8-oxo-guanine and abasic site lesion : beta anomer (6AP, 8OG14)' 18984 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18984 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24384094 _Citation.Full_citation . _Citation.Title 'Structure and dynamics of DNA duplexes containing a cluster of mutagenic 8-oxoguanine and abasic site lesions.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 426 _Citation.Journal_issue 7 _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 1524 _Citation.Page_last 1538 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jan Zaleak . . . 18984 1 2 Morgane Lourdin . . . 18984 1 3 Lumr Krej . . . 18984 1 4 Jean-Francois Constant . . . 18984 1 5 Muriel Jourdan . . . 18984 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18984 _Assembly.ID 1 _Assembly.Name 'DNA containing a cluster of 8-oxo-guanine and abasic site lesion : beta anomer' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 DNA_1 1 $DNA_1 A . yes native no no . . . 18984 1 2 DNA_2 2 $DNA_2 B . yes native no no . . . 18984 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_DNA_1 _Entity.Sf_category entity _Entity.Sf_framecode DNA_1 _Entity.Entry_ID 18984 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name DNA_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 CGCTCXCACGC _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 11 _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 2965.968 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 DC . 18984 1 2 2 DG . 18984 1 3 3 DC . 18984 1 4 4 DT . 18984 1 5 5 DC . 18984 1 6 6 ORP . 18984 1 7 7 DC . 18984 1 8 8 DA . 18984 1 9 9 DC . 18984 1 10 10 DG . 18984 1 11 11 DC . 18984 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 18984 1 . DG 2 2 18984 1 . DC 3 3 18984 1 . DT 4 4 18984 1 . DC 5 5 18984 1 . ORP 6 6 18984 1 . DC 7 7 18984 1 . DA 8 8 18984 1 . DC 9 9 18984 1 . DG 10 10 18984 1 . DC 11 11 18984 1 stop_ save_ save_DNA_2 _Entity.Sf_category entity _Entity.Sf_framecode DNA_2 _Entity.Entry_ID 18984 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name DNA_2 _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 GCXTGGGAGCG _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 11 _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 3471.274 _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 12 DG . 18984 2 2 13 DC . 18984 2 3 14 8OG . 18984 2 4 15 DT . 18984 2 5 16 DG . 18984 2 6 17 DG . 18984 2 7 18 DG . 18984 2 8 19 DA . 18984 2 9 20 DG . 18984 2 10 21 DC . 18984 2 11 22 DG . 18984 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 18984 2 . DC 2 2 18984 2 . 8OG 3 3 18984 2 . DT 4 4 18984 2 . DG 5 5 18984 2 . DG 6 6 18984 2 . DG 7 7 18984 2 . DA 8 8 18984 2 . DG 9 9 18984 2 . DC 10 10 18984 2 . DG 11 11 18984 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 18984 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $DNA_1 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18984 1 2 2 $DNA_2 . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18984 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 18984 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $DNA_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18984 1 2 2 $DNA_2 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18984 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ORP _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ORP _Chem_comp.Entry_ID 18984 _Chem_comp.ID ORP _Chem_comp.Provenance PDB _Chem_comp.Name 2-DEOXY-5-PHOSPHONO-RIBOSE _Chem_comp.Type SACCHARIDE _Chem_comp.BMRB_code ORP _Chem_comp.PDB_code ORP _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 D1P _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ORP _Chem_comp.Number_atoms_all 24 _Chem_comp.Number_atoms_nh 13 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H11 O7 P' _Chem_comp.Formula_weight 214.110 _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 1SJK _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 C1C(C(OC1O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18984 ORP C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18984 ORP InChI=1S/C5H11O7P/c6-3-1-5(7)12-4(3)2-11-13(8,9)10/h3-7H,1-2H2,(H2,8,9,10)/t3-,4+,5-/m0/s1 InChI InChI 1.03 18984 ORP KKZFLSZAWCYPOC-LMVFSUKVSA-N InChIKey InChI 1.03 18984 ORP O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(O)=O)O1 SMILES_CANONICAL CACTVS 3.341 18984 ORP O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1 SMILES CACTVS 3.341 18984 ORP O=P(OCC1OC(O)CC1O)(O)O SMILES ACDLabs 10.04 18984 ORP 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 2-deoxy-5-O-phosphono-alpha-D-erythro-pentofuranose 'SYSTEMATIC NAME' ACDLabs 10.04 18984 ORP '[(2R,3S,5S)-3,5-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18984 ORP stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . S 0 . . . 1 no no . . . . 0.293 . -4.309 . 14.240 . 1.067 -0.392 -2.790 1 . 18984 ORP O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 0.685 . -2.953 . 14.307 . 2.032 0.149 -3.694 2 . 18984 ORP C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . -1.235 . -4.510 . 14.300 . -0.345 -0.352 -3.424 3 . 18984 ORP C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . -1.487 . -5.763 . 15.152 . -1.238 -0.338 -2.153 4 . 18984 ORP O3 O3 O3 O3 . O . . N 0 . . . 1 no no . . . . -2.619 . -5.432 . 15.957 . -2.484 0.310 -2.414 5 . 18984 ORP C4 C4 C4 C4 . C . . R 0 . . . 1 no no . . . . -0.193 . -5.849 . 15.937 . -0.384 0.479 -1.161 6 . 18984 ORP O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 0.765 . -4.921 . 15.399 . 0.975 0.424 -1.611 7 . 18984 ORP C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 0.408 . -7.227 . 16.046 . -0.492 -0.127 0.238 8 . 18984 ORP O5 O5 O5 O5 . O . . N 0 . . . 1 no no . . . . 1.832 . -7.173 . 16.290 . 0.300 0.635 1.150 9 . 18984 ORP P P P P . P . . N 0 . . . 1 no no . . . . 2.493 . -6.605 . 17.651 . 0.140 -0.055 2.596 10 . 18984 ORP O1P O1P O1P O1P . O . . N 0 . . . 1 no no . . . . 1.520 . -5.740 . 18.373 . 0.617 -1.454 2.529 11 . 18984 ORP O2P O2P O2P O2P . O . . N 0 . . . 1 no no . . . . 3.144 . -7.736 . 18.337 . 1.012 0.757 3.678 12 . 18984 ORP O3P O3P O3P O3P . O . . N 0 . . . 1 no yes . . . . 3.665 . -5.642 . 17.062 . -1.408 -0.035 3.032 13 . 18984 ORP H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 0.778 . -4.732 . 13.378 . 1.333 -1.414 -2.522 14 . 18984 ORP HO1 HO1 HO1 HO1 . H . . N 0 . . . 1 no no . . . . 0.333 . -2.604 . 14.805 . 2.886 0.120 -3.241 15 . 18984 ORP H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . -1.626 . -3.648 . 14.772 . -0.486 0.554 -4.013 16 . 18984 ORP H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . -1.641 . -4.534 . 13.321 . -0.531 -1.241 -4.026 17 . 18984 ORP H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -1.626 . -6.741 . 14.719 . -1.400 -1.351 -1.783 18 . 18984 ORP HO3 HO3 HO3 HO3 . H . . N 0 . . . 1 no no . . . . -2.774 . -6.206 . 16.483 . -2.927 -0.201 -3.104 19 . 18984 ORP H4 H4 H4 H4 . H . . N 0 . . . 1 no no . . . . -0.455 . -5.451 . 16.902 . -0.727 1.513 -1.143 20 . 18984 ORP H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . -0.061 . -7.753 . 16.843 . -1.533 -0.112 0.562 21 . 18984 ORP H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 0.242 . -7.757 . 15.118 . -0.133 -1.156 0.217 22 . 18984 ORP HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 3.532 . -7.402 . 19.137 . 0.889 0.312 4.528 23 . 18984 ORP HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 4.053 . -5.308 . 17.862 . -1.678 0.892 3.063 24 . 18984 ORP stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING C1 O1 no N 1 . 18984 ORP 2 . SING C1 C2 no N 2 . 18984 ORP 3 . SING C1 O4 no N 3 . 18984 ORP 4 . SING C1 H1 no N 4 . 18984 ORP 5 . SING O1 HO1 no N 5 . 18984 ORP 6 . SING C2 C3 no N 6 . 18984 ORP 7 . SING C2 H21 no N 7 . 18984 ORP 8 . SING C2 H22 no N 8 . 18984 ORP 9 . SING C3 O3 no N 9 . 18984 ORP 10 . SING C3 C4 no N 10 . 18984 ORP 11 . SING C3 H3 no N 11 . 18984 ORP 12 . SING O3 HO3 no N 12 . 18984 ORP 13 . SING C4 O4 no N 13 . 18984 ORP 14 . SING C4 C5 no N 14 . 18984 ORP 15 . SING C4 H4 no N 15 . 18984 ORP 16 . SING C5 O5 no N 16 . 18984 ORP 17 . SING C5 H51 no N 17 . 18984 ORP 18 . SING C5 H52 no N 18 . 18984 ORP 19 . SING O5 P no N 19 . 18984 ORP 20 . DOUB P O1P no N 20 . 18984 ORP 21 . SING P O2P no N 21 . 18984 ORP 22 . SING P O3P no N 22 . 18984 ORP 23 . SING O2P HOP2 no N 23 . 18984 ORP 24 . SING O3P HOP3 no N 24 . 18984 ORP stop_ save_ save_chem_comp_8OG _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_8OG _Chem_comp.Entry_ID 18984 _Chem_comp.ID 8OG _Chem_comp.Provenance PDB _Chem_comp.Name 8-OXO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Type 'DNA LINKING' _Chem_comp.BMRB_code 8OG _Chem_comp.PDB_code 8OG _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 G42 _Chem_comp.One_letter_code G _Chem_comp.Three_letter_code 8OG _Chem_comp.Number_atoms_all 38 _Chem_comp.Number_atoms_nh 24 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID DG _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 8-OXO-7,8-DIHYDRO-2'-DEOXY-GUANOSINE-5'-MONOPHOSPHATE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic no _Chem_comp.Aromatic no _Chem_comp.Formula 'C10 H14 N5 O8 P' _Chem_comp.Formula_weight 363.221 _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 1FYI _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 AQIVLFLYHYFRKU-VPENINKCSA-N InChIKey InChI 1.03 18984 8OG C1C(C(OC1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 18984 8OG C1[C@@H]([C@H](O[C@H]1N2C3=C(C(=O)NC(=N3)N)NC2=O)COP(=O)(O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 18984 8OG InChI=1S/C10H14N5O8P/c11-9-13-7-6(8(17)14-9)12-10(18)15(7)5-1-3(16)4(23-5)2-22-24(19,20)21/h3-5,16H,1-2H2,(H,12,18)(H2,19,20,21)(H3,11,13,14,17)/t3-,4+,5+/m0/s1 InChI InChI 1.03 18984 8OG NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3)C(=O)N1 SMILES_CANONICAL CACTVS 3.341 18984 8OG NC1=NC2=C(NC(=O)N2[CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C(=O)N1 SMILES CACTVS 3.341 18984 8OG O=C1C=2NC(=O)N(C=2N=C(N)N1)C3OC(C(O)C3)COP(=O)(O)O SMILES ACDLabs 10.04 18984 8OG 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 '2'-deoxy-8-oxoguanosine 5'-(dihydrogen phosphate)' 'SYSTEMATIC NAME' ACDLabs 10.04 18984 8OG '[(2R,3S,5R)-5-(2-amino-6,8-dioxo-1,7-dihydropurin-9-yl)-3-hydroxy-oxolan-2-yl]methyl dihydrogen phosphate' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 18984 8OG 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 OP3 OP3 OP3 O3P . O . . N 0 . . . 1 no yes . . . . 7.429 . 2.159 . 13.160 . -2.374 -1.097 5.276 1 . 18984 8OG P P P P . P . . N 0 . . . 1 no no . . . . 8.128 . 0.716 . 13.345 . -1.154 -0.182 4.760 2 . 18984 8OG OP1 OP1 OP1 O1P . O . . N 0 . . . 1 no no . . . . 9.570 . 0.857 . 13.045 . -1.651 1.177 4.455 3 . 18984 8OG OP2 OP2 OP2 O2P . O . . N 0 . . . 1 no yes . . . . 7.319 . -0.291 . 12.620 . -0.026 -0.096 5.906 4 . 18984 8OG O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 7.962 . 0.444 . 14.922 . -0.520 -0.832 3.431 5 . 18984 8OG C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 8.821 . 1.090 . 15.868 . 0.551 0.020 3.025 6 . 18984 8OG C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 8.557 . 0.605 . 17.292 . 1.200 -0.543 1.759 7 . 18984 8OG O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 7.204 . 0.919 . 17.702 . 0.277 -0.503 0.648 8 . 18984 8OG C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 8.735 . -0.908 . 17.399 . 2.369 0.362 1.295 9 . 18984 8OG O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 9.677 . -1.231 . 18.432 . 3.583 0.011 1.960 10 . 18984 8OG C2' C2' C2' C2* . C . . N 0 . . . 1 no no . . . . 7.362 . -1.441 . 17.714 . 2.451 0.036 -0.215 11 . 18984 8OG C1' C1' C1' C1* . C . . R 0 . . . 1 no no . . . . 6.602 . -0.255 . 18.274 . 1.066 -0.549 -0.552 12 . 18984 8OG N9 N9 N9 N9 . N . . N 0 . . . 1 no no . . . . 5.163 . -0.328 . 17.949 . 0.428 0.251 -1.599 13 . 18984 8OG C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 4.182 . -0.132 . 18.866 . 0.134 1.562 -1.514 14 . 18984 8OG N7 N7 N7 N7 . N . . N 0 . . . 1 no no . . . . 2.999 . -0.208 . 18.425 . -0.447 1.967 -2.660 15 . 18984 8OG C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 3.127 . -0.485 . 17.066 . -0.526 0.864 -3.514 16 . 18984 8OG C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 2.154 . -0.681 . 16.054 . -1.019 0.670 -4.812 17 . 18984 8OG O6 O6 O6 O6 . O . . N 0 . . . 1 no no . . . . 0.931 . -0.645 . 16.151 . -1.513 1.595 -5.437 18 . 18984 8OG N1 N1 N1 N1 . N . . N 0 . . . 1 no no . . . . 2.753 . -0.941 . 14.827 . -0.930 -0.563 -5.358 19 . 18984 8OG C2 C2 C2 C2 . C . . N 0 . . . 1 no no . . . . 4.117 . -1.003 . 14.598 . -0.381 -1.587 -4.647 20 . 18984 8OG N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 4.494 . -1.251 . 13.345 . -0.306 -2.832 -5.218 21 . 18984 8OG N3 N3 N3 N3 . N . . N 0 . . . 1 no no . . . . 5.044 . -0.818 . 15.548 . 0.082 -1.411 -3.429 22 . 18984 8OG C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 4.490 . -0.565 . 16.752 . 0.028 -0.213 -2.835 23 . 18984 8OG O8 O8 O8 O8 . O . . N 0 . . . 1 no no . . . . 4.496 . 0.091 . 20.033 . 0.357 2.271 -0.551 24 . 18984 8OG HOP3 HOP3 HOP3 3HOP . H . . N 0 . . . 0 no no . . . . 6.503 . 2.068 . 13.352 . -2.725 -0.673 6.071 25 . 18984 8OG HOP2 HOP2 HOP2 2HOP . H . . N 0 . . . 0 no no . . . . 7.730 . -1.140 . 12.728 . 0.270 -1.001 6.075 26 . 18984 8OG H5' H5' H5' 1H5* . H . . N 0 . . . 1 no no . . . . 8.655 . 2.166 . 15.823 . 1.294 0.074 3.821 27 . 18984 8OG H5'' H5'' H5'' 2H5* . H . . N 0 . . . 0 no no . . . . 9.858 . 0.878 . 15.608 . 0.164 1.018 2.820 28 . 18984 8OG H4' H4' H4' H4* . H . . N 0 . . . 1 no no . . . . 9.255 . 1.094 . 17.970 . 1.549 -1.562 1.930 29 . 18984 8OG H3' H3' H3' H3* . H . . N 0 . . . 1 no no . . . . 9.068 . -1.308 . 16.446 . 2.131 1.414 1.453 30 . 18984 8OG HO3' HO3' HO3' H3T . H . . N 0 . . . 0 no yes . . . . 9.787 . -2.172 . 18.498 . 4.285 0.544 1.562 31 . 18984 8OG H2' H2' H2' 1H2* . H . . N 0 . . . 1 no no . . . . 6.884 . -1.789 . 16.798 . 3.233 -0.699 -0.404 32 . 18984 8OG H2'' H2'' H2'' 2H2* . H . . N 0 . . . 0 no no . . . . 7.416 . -2.255 . 18.441 . 2.633 0.942 -0.792 33 . 18984 8OG H1' H1' H1' H1* . H . . N 0 . . . 1 no no . . . . 6.728 . -0.223 . 19.355 . 1.172 -1.581 -0.887 34 . 18984 8OG H7 H7 H7 H7 . H . . N 0 . . . 1 no no . . . . 2.149 . -0.134 . 18.957 . -0.755 2.865 -2.858 35 . 18984 8OG H1 H1 H1 H1 . H . . N 0 . . . 1 no no . . . . 2.123 . -1.093 . 14.052 . -1.264 -0.721 -6.255 36 . 18984 8OG H21 H21 H21 1H2 . H . . N 0 . . . 1 no no . . . . 5.475 . -1.299 . 13.114 . 0.084 -3.569 -4.725 37 . 18984 8OG H22 H22 H22 2H2 . H . . N 0 . . . 1 no no . . . . 3.798 . -1.392 . 12.628 . -0.649 -2.976 -6.114 38 . 18984 8OG stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING OP3 P no N 1 . 18984 8OG 2 . SING OP3 HOP3 no N 2 . 18984 8OG 3 . DOUB P OP1 no N 3 . 18984 8OG 4 . SING P OP2 no N 4 . 18984 8OG 5 . SING P O5' no N 5 . 18984 8OG 6 . SING OP2 HOP2 no N 6 . 18984 8OG 7 . SING O5' C5' no N 7 . 18984 8OG 8 . SING C5' C4' no N 8 . 18984 8OG 9 . SING C5' H5' no N 9 . 18984 8OG 10 . SING C5' H5'' no N 10 . 18984 8OG 11 . SING C4' O4' no N 11 . 18984 8OG 12 . SING C4' C3' no N 12 . 18984 8OG 13 . SING C4' H4' no N 13 . 18984 8OG 14 . SING O4' C1' no N 14 . 18984 8OG 15 . SING C3' O3' no N 15 . 18984 8OG 16 . SING C3' C2' no N 16 . 18984 8OG 17 . SING C3' H3' no N 17 . 18984 8OG 18 . SING O3' HO3' no N 18 . 18984 8OG 19 . SING C2' C1' no N 19 . 18984 8OG 20 . SING C2' H2' no N 20 . 18984 8OG 21 . SING C2' H2'' no N 21 . 18984 8OG 22 . SING C1' N9 no N 22 . 18984 8OG 23 . SING C1' H1' no N 23 . 18984 8OG 24 . SING N9 C8 no N 24 . 18984 8OG 25 . SING N9 C4 no N 25 . 18984 8OG 26 . SING C8 N7 no N 26 . 18984 8OG 27 . DOUB C8 O8 no N 27 . 18984 8OG 28 . SING N7 C5 no N 28 . 18984 8OG 29 . SING N7 H7 no N 29 . 18984 8OG 30 . SING C5 C6 no N 30 . 18984 8OG 31 . DOUB C5 C4 no N 31 . 18984 8OG 32 . DOUB C6 O6 no N 32 . 18984 8OG 33 . SING C6 N1 no N 33 . 18984 8OG 34 . SING N1 C2 no N 34 . 18984 8OG 35 . SING N1 H1 no N 35 . 18984 8OG 36 . SING C2 N2 no N 36 . 18984 8OG 37 . DOUB C2 N3 no N 37 . 18984 8OG 38 . SING N2 H21 no N 38 . 18984 8OG 39 . SING N2 H22 no N 39 . 18984 8OG 40 . SING N3 C4 no N 40 . 18984 8OG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18984 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 DNA_1 'natural abundance' . . 1 $DNA_1 . . 0.88 . . mM . . . . 18984 1 2 DNA_2 'natural abundance' . . 2 $DNA_2 . . 0.88 . . mM . . . . 18984 1 3 D2O 'natural abundance' . . . . . . 100 . . % . . . . 18984 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18984 _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' 120 . mM 18984 1 pH 6 . pH 18984 1 pressure 1 . atm 18984 1 temperature 283 . K 18984 1 stop_ save_ ############################ # Computer software used # ############################ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 18984 _Software.ID 1 _Software.Name AMBER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Case, Darden, Cheatham, III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . 18984 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18984 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18984 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 18984 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian UnityPlus . 500 . . . 18984 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 18984 _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 . . . . . . . . . . . . . . . . 18984 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18984 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18984 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 18984 _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 water protons . . . . ppm 4.96 internal direct 1 . . . . . . . . . 18984 1 P 31 TMP protons . . . . ppm 0 external direct 1 . . . . . . . . . 18984 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 18984 _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' . . . 18984 1 3 '2D DQF-COSY' . . . 18984 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 5.79 0.000 . 1 . . . A 1 DC H1' . 18984 1 2 . 1 1 1 1 DC H2' H 1 2.03 0.000 . 1 . . . A 1 DC H2' . 18984 1 3 . 1 1 1 1 DC H2'' H 1 2.47 0.000 . 1 . . . A 1 DC H2'' . 18984 1 4 . 1 1 1 1 DC H3' H 1 4.75 0.000 . 1 . . . A 1 DC H3' . 18984 1 5 . 1 1 1 1 DC H4' H 1 4.11 0.000 . 1 . . . A 1 DC H4' . 18984 1 6 . 1 1 1 1 DC H5 H 1 5.93 0.000 . 1 . . . A 1 DC H5 . 18984 1 7 . 1 1 1 1 DC H6 H 1 7.67 0.000 . 1 . . . A 1 DC H6 . 18984 1 8 . 1 1 1 1 DC H41 H 1 7.16 0.000 . 2 . . . A 1 DC H41 . 18984 1 9 . 1 1 1 1 DC H42 H 1 8.22 0.000 . 2 . . . A 1 DC H42 . 18984 1 10 . 1 1 2 2 DG H1 H 1 13.13 0.000 . 1 . . . A 2 DG H1 . 18984 1 11 . 1 1 2 2 DG H1' H 1 5.97 0.000 . 1 . . . A 2 DG H1' . 18984 1 12 . 1 1 2 2 DG H2' H 1 2.76 0.000 . 1 . . . A 2 DG H2' . 18984 1 13 . 1 1 2 2 DG H2'' H 1 2.78 0.000 . 1 . . . A 2 DG H2'' . 18984 1 14 . 1 1 2 2 DG H3' H 1 5.04 0.000 . 1 . . . A 2 DG H3' . 18984 1 15 . 1 1 2 2 DG H4' H 1 4.42 0.000 . 1 . . . A 2 DG H4' . 18984 1 16 . 1 1 2 2 DG H5' H 1 4.13 0.000 . 2 . . . A 2 DG H5' . 18984 1 17 . 1 1 2 2 DG H8 H 1 8.03 0.000 . 1 . . . A 2 DG H8 . 18984 1 18 . 1 1 2 2 DG P P 31 -3.68 0.000 . 1 . . . A 2 DG P . 18984 1 19 . 1 1 3 3 DC H1' H 1 6.05 0.000 . 1 . . . A 3 DC H1' . 18984 1 20 . 1 1 3 3 DC H2' H 1 2.16 0.000 . 1 . . . A 3 DC H2' . 18984 1 21 . 1 1 3 3 DC H2'' H 1 2.57 0.000 . 1 . . . A 3 DC H2'' . 18984 1 22 . 1 1 3 3 DC H3' H 1 4.79 0.000 . 1 . . . A 3 DC H3' . 18984 1 23 . 1 1 3 3 DC H4' H 1 4.31 0.000 . 1 . . . A 3 DC H4' . 18984 1 24 . 1 1 3 3 DC H5 H 1 5.40 0.000 . 1 . . . A 3 DC H5 . 18984 1 25 . 1 1 3 3 DC H5' H 1 4.11 0.000 . 1 . . . A 3 DC H5' . 18984 1 26 . 1 1 3 3 DC H6 H 1 7.50 0.000 . 1 . . . A 3 DC H6 . 18984 1 27 . 1 1 3 3 DC H41 H 1 6.96 0.000 . 2 . . . A 3 DC H41 . 18984 1 28 . 1 1 3 3 DC H42 H 1 8.32 0.000 . 2 . . . A 3 DC H42 . 18984 1 29 . 1 1 3 3 DC P P 31 -3.65 0.000 . 1 . . . A 3 DC P . 18984 1 30 . 1 1 4 4 DT H1' H 1 6.10 0.000 . 1 . . . A 4 DT H1' . 18984 1 31 . 1 1 4 4 DT H2' H 1 2.17 0.000 . 1 . . . A 4 DT H2' . 18984 1 32 . 1 1 4 4 DT H2'' H 1 2.53 0.000 . 1 . . . A 4 DT H2'' . 18984 1 33 . 1 1 4 4 DT H3 H 1 14.12 0.000 . 1 . . . A 4 DT H3 . 18984 1 34 . 1 1 4 4 DT H3' H 1 4.91 0.000 . 1 . . . A 4 DT H3' . 18984 1 35 . 1 1 4 4 DT H4' H 1 4.21 0.000 . 1 . . . A 4 DT H4' . 18984 1 36 . 1 1 4 4 DT H6 H 1 7.48 0.000 . 1 . . . A 4 DT H6 . 18984 1 37 . 1 1 4 4 DT H71 H 1 1.65 0.000 . 1 . . . A 4 DT H7 . 18984 1 38 . 1 1 4 4 DT H72 H 1 1.65 0.000 . 1 . . . A 4 DT H7 . 18984 1 39 . 1 1 4 4 DT H73 H 1 1.65 0.000 . 1 . . . A 4 DT H7 . 18984 1 40 . 1 1 4 4 DT P P 31 -3.94 0.000 . 1 . . . A 4 DT P . 18984 1 41 . 1 1 5 5 DC H1' H 1 6.17 0.000 . 1 . . . A 5 DC H1' . 18984 1 42 . 1 1 5 5 DC H2' H 1 2.39 0.000 . 1 . . . A 5 DC H2' . 18984 1 43 . 1 1 5 5 DC H2'' H 1 2.41 0.000 . 1 . . . A 5 DC H2'' . 18984 1 44 . 1 1 5 5 DC H3' H 1 4.91 0.000 . 1 . . . A 5 DC H3' . 18984 1 45 . 1 1 5 5 DC H4' H 1 4.32 0.000 . 1 . . . A 5 DC H4' . 18984 1 46 . 1 1 5 5 DC H5 H 1 5.78 0.000 . 1 . . . A 5 DC H5 . 18984 1 47 . 1 1 5 5 DC H6 H 1 7.67 0.000 . 1 . . . A 5 DC H6 . 18984 1 48 . 1 1 5 5 DC H41 H 1 7.00 0.000 . 2 . . . A 5 DC H41 . 18984 1 49 . 1 1 5 5 DC H42 H 1 8.36 0.000 . 2 . . . A 5 DC H42 . 18984 1 50 . 1 1 5 5 DC P P 31 -3.79 0.000 . 1 . . . A 5 DC P . 18984 1 51 . 1 1 6 6 ORP H1 H 1 5.63 0.000 . 1 . . . A 6 ORP H1 . 18984 1 52 . 1 1 6 6 ORP H21 H 1 2.21 0.000 . 1 . . . A 6 ORP H21 . 18984 1 53 . 1 1 6 6 ORP H22 H 1 1.95 0.000 . 1 . . . A 6 ORP H22 . 18984 1 54 . 1 1 6 6 ORP H3 H 1 4.63 0.000 . 1 . . . A 6 ORP H3 . 18984 1 55 . 1 1 6 6 ORP H4 H 1 4.49 0.000 . 1 . . . A 6 ORP H4 . 18984 1 56 . 1 1 6 6 ORP P P 31 -2.74 0.000 . 1 . . . A 6 ORP P . 18984 1 57 . 1 1 7 7 DC H1' H 1 5.61 0.000 . 1 . . . A 7 DC H1' . 18984 1 58 . 1 1 7 7 DC H2' H 1 2.18 0.000 . 1 . . . A 7 DC H2' . 18984 1 59 . 1 1 7 7 DC H2'' H 1 2.45 0.000 . 1 . . . A 7 DC H2'' . 18984 1 60 . 1 1 7 7 DC H3' H 1 4.84 0.000 . 1 . . . A 7 DC H3' . 18984 1 61 . 1 1 7 7 DC H4' H 1 4.28 0.000 . 1 . . . A 7 DC H4' . 18984 1 62 . 1 1 7 7 DC H5 H 1 6.10 0.000 . 1 . . . A 7 DC H5 . 18984 1 63 . 1 1 7 7 DC H6 H 1 7.77 0.000 . 1 . . . A 7 DC H6 . 18984 1 64 . 1 1 7 7 DC H41 H 1 7.30 0.000 . 2 . . . A 7 DC H41 . 18984 1 65 . 1 1 7 7 DC H42 H 1 8.47 0.000 . 2 . . . A 7 DC H42 . 18984 1 66 . 1 1 7 7 DC P P 31 -3.37 0.000 . 1 . . . A 7 DC P . 18984 1 67 . 1 1 8 8 DA H1' H 1 6.23 0.000 . 1 . . . A 8 DA H1' . 18984 1 68 . 1 1 8 8 DA H2 H 1 7.86 0.000 . 1 . . . A 8 DA H2 . 18984 1 69 . 1 1 8 8 DA H2' H 1 2.83 0.000 . 1 . . . A 8 DA H2' . 18984 1 70 . 1 1 8 8 DA H2'' H 1 2.91 0.000 . 1 . . . A 8 DA H2'' . 18984 1 71 . 1 1 8 8 DA H3' H 1 5.08 0.000 . 1 . . . A 8 DA H3' . 18984 1 72 . 1 1 8 8 DA H4' H 1 4.44 0.000 . 1 . . . A 8 DA H4' . 18984 1 73 . 1 1 8 8 DA H5' H 1 4.14 0.000 . 2 . . . A 8 DA H5' . 18984 1 74 . 1 1 8 8 DA H8 H 1 8.40 0.000 . 1 . . . A 8 DA H8 . 18984 1 75 . 1 1 8 8 DA P P 31 -3.67 0.000 . 1 . . . A 8 DA P . 18984 1 76 . 1 1 9 9 DC H1' H 1 5.61 0.000 . 1 . . . A 9 DC H1' . 18984 1 77 . 1 1 9 9 DC H2' H 1 1.94 0.000 . 1 . . . A 9 DC H2' . 18984 1 78 . 1 1 9 9 DC H2'' H 1 2.30 0.000 . 1 . . . A 9 DC H2'' . 18984 1 79 . 1 1 9 9 DC H3' H 1 4.84 0.000 . 1 . . . A 9 DC H3' . 18984 1 80 . 1 1 9 9 DC H4' H 1 4.28 0.000 . 1 . . . A 9 DC H4' . 18984 1 81 . 1 1 9 9 DC H5 H 1 5.39 0.000 . 1 . . . A 9 DC H5 . 18984 1 82 . 1 1 9 9 DC H5' H 1 4.14 0.000 . 2 . . . A 9 DC H5' . 18984 1 83 . 1 1 9 9 DC H6 H 1 7.31 0.000 . 1 . . . A 9 DC H6 . 18984 1 84 . 1 1 9 9 DC H41 H 1 6.72 0.000 . 2 . . . A 9 DC H41 . 18984 1 85 . 1 1 9 9 DC H42 H 1 8.32 0.000 . 2 . . . A 9 DC H42 . 18984 1 86 . 1 1 9 9 DC P P 31 -3.78 0.000 . 1 . . . A 9 DC P . 18984 1 87 . 1 1 10 10 DG H1 H 1 13.18 0.000 . 1 . . . A 10 DG H1 . 18984 1 88 . 1 1 10 10 DG H1' H 1 6.00 0.000 . 1 . . . A 10 DG H1' . 18984 1 89 . 1 1 10 10 DG H2' H 1 2.65 0.000 . 1 . . . A 10 DG H2' . 18984 1 90 . 1 1 10 10 DG H2'' H 1 2.76 0.000 . 1 . . . A 10 DG H2'' . 18984 1 91 . 1 1 10 10 DG H3' H 1 5.40 0.000 . 1 . . . A 10 DG H3' . 18984 1 92 . 1 1 10 10 DG H4' H 1 4.11 0.000 . 1 . . . A 10 DG H4' . 18984 1 93 . 1 1 10 10 DG H8 H 1 7.90 0.000 . 1 . . . A 10 DG H8 . 18984 1 94 . 1 1 10 10 DG P P 31 -3.66 0.000 . 1 . . . A 10 DG P . 18984 1 95 . 1 1 11 11 DC H1' H 1 6.18 0.000 . 1 . . . A 11 DC H1' . 18984 1 96 . 1 1 11 11 DC H2' H 1 2.23 0.000 . 1 . . . A 11 DC H2' . 18984 1 97 . 1 1 11 11 DC H2'' H 1 2.24 0.000 . 1 . . . A 11 DC H2'' . 18984 1 98 . 1 1 11 11 DC H3' H 1 4.53 0.000 . 1 . . . A 11 DC H3' . 18984 1 99 . 1 1 11 11 DC H4' H 1 4.28 0.000 . 1 . . . A 11 DC H4' . 18984 1 100 . 1 1 11 11 DC H5 H 1 5.40 0.000 . 1 . . . A 11 DC H5 . 18984 1 101 . 1 1 11 11 DC H5' H 1 4.07 0.000 . 2 . . . A 11 DC H5' . 18984 1 102 . 1 1 11 11 DC H6 H 1 7.41 0.000 . 1 . . . A 11 DC H6 . 18984 1 103 . 1 1 11 11 DC H41 H 1 6.73 0.000 . 2 . . . A 11 DC H41 . 18984 1 104 . 1 1 11 11 DC H42 H 1 8.25 0.000 . 2 . . . A 11 DC H42 . 18984 1 105 . 1 1 11 11 DC P P 31 -3.78 0.000 . 1 . . . A 11 DC P . 18984 1 106 . 2 2 1 1 DG H1' H 1 6.06 0.000 . 1 . . . B 12 DG H1' . 18984 1 107 . 2 2 1 1 DG H2' H 1 2.87 0.000 . 1 . . . B 12 DG H2' . 18984 1 108 . 2 2 1 1 DG H2'' H 1 2.68 0.000 . 1 . . . B 12 DG H2'' . 18984 1 109 . 2 2 1 1 DG H3' H 1 5.46 0.000 . 1 . . . B 12 DG H3' . 18984 1 110 . 2 2 1 1 DG H4' H 1 4.32 0.000 . 1 . . . B 12 DG H4' . 18984 1 111 . 2 2 1 1 DG H8 H 1 8.02 0.000 . 1 . . . B 12 DG H8 . 18984 1 112 . 2 2 2 2 DC H1' H 1 6.20 0.000 . 1 . . . B 13 DC H1' . 18984 1 113 . 2 2 2 2 DC H2' H 1 2.73 0.000 . 1 . . . B 13 DC H2' . 18984 1 114 . 2 2 2 2 DC H2'' H 1 2.02 0.000 . 1 . . . B 13 DC H2'' . 18984 1 115 . 2 2 2 2 DC H3' H 1 5.78 0.000 . 1 . . . B 13 DC H3' . 18984 1 116 . 2 2 2 2 DC H4' H 1 4.22 0.000 . 1 . . . B 13 DC H4' . 18984 1 117 . 2 2 2 2 DC H5 H 1 5.46 0.000 . 1 . . . B 13 DC H5 . 18984 1 118 . 2 2 2 2 DC H5' H 1 4.12 0.000 . 2 . . . B 13 DC H5' . 18984 1 119 . 2 2 2 2 DC H6 H 1 7.58 0.000 . 1 . . . B 13 DC H6 . 18984 1 120 . 2 2 2 2 DC H41 H 1 6.66 0.000 . 2 . . . B 13 DC H41 . 18984 1 121 . 2 2 2 2 DC H42 H 1 8.47 0.000 . 2 . . . B 13 DC H42 . 18984 1 122 . 2 2 2 2 DC P P 31 -3.55 0.000 . 1 . . . B 13 DC P . 18984 1 123 . 2 2 3 3 8OG H1 H 1 13.09 0.000 . 1 . . . B 14 8OG H1 . 18984 1 124 . 2 2 3 3 8OG H1' H 1 5.76 0.000 . 1 . . . B 14 8OG H1' . 18984 1 125 . 2 2 3 3 8OG H2' H 1 3.32 0.000 . 1 . . . B 14 8OG H2' . 18984 1 126 . 2 2 3 3 8OG H2'' H 1 2.47 0.000 . 1 . . . B 14 8OG H2'' . 18984 1 127 . 2 2 3 3 8OG H3' H 1 4.90 0.000 . 1 . . . B 14 8OG H3' . 18984 1 128 . 2 2 3 3 8OG H4' H 1 4.11 0.000 . 1 . . . B 14 8OG H4' . 18984 1 129 . 2 2 3 3 8OG H7 H 1 10.19 0.000 . 1 . . . B 14 8OG H7 . 18984 1 130 . 2 2 3 3 8OG P P 31 -3.69 0.000 . 1 . . . B 14 8OG P . 18984 1 131 . 2 2 4 4 DT H1' H 1 5.68 0.000 . 1 . . . B 15 DT H1' . 18984 1 132 . 2 2 4 4 DT H2' H 1 2.18 0.000 . 1 . . . B 15 DT H2' . 18984 1 133 . 2 2 4 4 DT H2'' H 1 1.92 0.000 . 1 . . . B 15 DT H2'' . 18984 1 134 . 2 2 4 4 DT H3 H 1 14.19 0.000 . 1 . . . B 15 DT H3 . 18984 1 135 . 2 2 4 4 DT H3' H 1 4.84 0.000 . 1 . . . B 15 DT H3' . 18984 1 136 . 2 2 4 4 DT H4' H 1 4.12 0.000 . 1 . . . B 15 DT H4' . 18984 1 137 . 2 2 4 4 DT H6 H 1 7.31 0.000 . 1 . . . B 15 DT H6 . 18984 1 138 . 2 2 4 4 DT H71 H 1 1.75 0.000 . 1 . . . B 15 DT H7 . 18984 1 139 . 2 2 4 4 DT H72 H 1 1.75 0.000 . 1 . . . B 15 DT H7 . 18984 1 140 . 2 2 4 4 DT H73 H 1 1.75 0.000 . 1 . . . B 15 DT H7 . 18984 1 141 . 2 2 4 4 DT P P 31 -3.03 0.000 . 1 . . . B 15 DT P . 18984 1 142 . 2 2 5 5 DG H1 H 1 12.76 0.000 . 1 . . . B 16 DG H1 . 18984 1 143 . 2 2 5 5 DG H1' H 1 5.52 0.000 . 1 . . . B 16 DG H1' . 18984 1 144 . 2 2 5 5 DG H2' H 1 2.45 0.000 . 1 . . . B 16 DG H2' . 18984 1 145 . 2 2 5 5 DG H2'' H 1 2.41 0.000 . 1 . . . B 16 DG H2'' . 18984 1 146 . 2 2 5 5 DG H3' H 1 4.86 0.000 . 1 . . . B 16 DG H3' . 18984 1 147 . 2 2 5 5 DG H4' H 1 4.22 0.000 . 1 . . . B 16 DG H4' . 18984 1 148 . 2 2 5 5 DG H8 H 1 7.71 0.000 . 1 . . . B 16 DG H8 . 18984 1 149 . 2 2 5 5 DG P P 31 -3.55 0.000 . 1 . . . B 16 DG P . 18984 1 150 . 2 2 6 6 DG H1 H 1 9.54 0.000 . 1 . . . B 17 DG H1 . 18984 1 151 . 2 2 6 6 DG H1' H 1 5.11 0.000 . 1 . . . B 17 DG H1' . 18984 1 152 . 2 2 6 6 DG H2' H 1 2.41 0.000 . 1 . . . B 17 DG H2' . 18984 1 153 . 2 2 6 6 DG H2'' H 1 2.38 0.000 . 1 . . . B 17 DG H2'' . 18984 1 154 . 2 2 6 6 DG H3' H 1 4.86 0.000 . 1 . . . B 17 DG H3' . 18984 1 155 . 2 2 6 6 DG H4' H 1 4.22 0.000 . 1 . . . B 17 DG H4' . 18984 1 156 . 2 2 6 6 DG H8 H 1 7.74 0.000 . 1 . . . B 17 DG H8 . 18984 1 157 . 2 2 6 6 DG P P 31 -3.76 0.000 . 1 . . . B 17 DG P . 18984 1 158 . 2 2 7 7 DG H1 H 1 12.58 0.000 . 1 . . . B 18 DG H1 . 18984 1 159 . 2 2 7 7 DG H1' H 1 5.40 0.000 . 1 . . . B 18 DG H1' . 18984 1 160 . 2 2 7 7 DG H2' H 1 2.78 0.000 . 1 . . . B 18 DG H2' . 18984 1 161 . 2 2 7 7 DG H2'' H 1 2.74 0.000 . 1 . . . B 18 DG H2'' . 18984 1 162 . 2 2 7 7 DG H3' H 1 5.03 0.000 . 1 . . . B 18 DG H3' . 18984 1 163 . 2 2 7 7 DG H4' H 1 4.35 0.000 . 1 . . . B 18 DG H4' . 18984 1 164 . 2 2 7 7 DG H5' H 1 4.20 0.000 . 2 . . . B 18 DG H5' . 18984 1 165 . 2 2 7 7 DG H8 H 1 7.90 0.000 . 1 . . . B 18 DG H8 . 18984 1 166 . 2 2 7 7 DG P P 31 -2.96 0.000 . 1 . . . B 18 DG P . 18984 1 167 . 2 2 8 8 DA H1' H 1 6.02 0.000 . 1 . . . B 19 DA H1' . 18984 1 168 . 2 2 8 8 DA H2 H 1 7.90 0.000 . 1 . . . B 19 DA H2 . 18984 1 169 . 2 2 8 8 DA H2' H 1 2.90 0.000 . 1 . . . B 19 DA H2' . 18984 1 170 . 2 2 8 8 DA H2'' H 1 2.76 0.000 . 1 . . . B 19 DA H2'' . 18984 1 171 . 2 2 8 8 DA H3' H 1 5.08 0.000 . 1 . . . B 19 DA H3' . 18984 1 172 . 2 2 8 8 DA H4' H 1 4.44 0.000 . 1 . . . B 19 DA H4' . 18984 1 173 . 2 2 8 8 DA H5' H 1 4.18 0.000 . 2 . . . B 19 DA H5' . 18984 1 174 . 2 2 8 8 DA H8 H 1 8.17 0.000 . 1 . . . B 19 DA H8 . 18984 1 175 . 2 2 8 8 DA P P 31 -3.65 0.000 . 1 . . . B 19 DA P . 18984 1 176 . 2 2 9 9 DG H1 H 1 12.90 0.000 . 1 . . . B 20 DG H1 . 18984 1 177 . 2 2 9 9 DG H1' H 1 5.80 0.000 . 1 . . . B 20 DG H1' . 18984 1 178 . 2 2 9 9 DG H2' H 1 2.67 0.000 . 1 . . . B 20 DG H2' . 18984 1 179 . 2 2 9 9 DG H2'' H 1 2.53 0.000 . 1 . . . B 20 DG H2'' . 18984 1 180 . 2 2 9 9 DG H3' H 1 5.00 0.000 . 1 . . . B 20 DG H3' . 18984 1 181 . 2 2 9 9 DG H4' H 1 4.42 0.000 . 1 . . . B 20 DG H4' . 18984 1 182 . 2 2 9 9 DG H8 H 1 7.73 0.000 . 1 . . . B 20 DG H8 . 18984 1 183 . 2 2 9 9 DG P P 31 -3.65 0.000 . 1 . . . B 20 DG P . 18984 1 184 . 2 2 10 10 DC H1' H 1 5.78 0.000 . 1 . . . B 21 DC H1' . 18984 1 185 . 2 2 10 10 DC H2' H 1 2.38 0.000 . 1 . . . B 21 DC H2' . 18984 1 186 . 2 2 10 10 DC H2'' H 1 1.92 0.000 . 1 . . . B 21 DC H2'' . 18984 1 187 . 2 2 10 10 DC H3' H 1 4.85 0.000 . 1 . . . B 21 DC H3' . 18984 1 188 . 2 2 10 10 DC H4' H 1 4.20 0.000 . 1 . . . B 21 DC H4' . 18984 1 189 . 2 2 10 10 DC H5 H 1 5.36 0.000 . 1 . . . B 21 DC H5 . 18984 1 190 . 2 2 10 10 DC H6 H 1 7.34 0.000 . 1 . . . B 21 DC H6 . 18984 1 191 . 2 2 10 10 DC H41 H 1 6.30 0.000 . 2 . . . B 21 DC H41 . 18984 1 192 . 2 2 10 10 DC H42 H 1 8.43 0.000 . 2 . . . B 21 DC H42 . 18984 1 193 . 2 2 10 10 DC P P 31 -3.63 0.000 . 1 . . . B 21 DC P . 18984 1 194 . 2 2 11 11 DG H1 H 1 13.13 0.000 . 1 . . . B 22 DG H1 . 18984 1 195 . 2 2 11 11 DG H1' H 1 6.20 0.000 . 1 . . . B 22 DG H1' . 18984 1 196 . 2 2 11 11 DG H2' H 1 2.67 0.000 . 1 . . . B 22 DG H2' . 18984 1 197 . 2 2 11 11 DG H2'' H 1 2.40 0.000 . 1 . . . B 22 DG H2'' . 18984 1 198 . 2 2 11 11 DG H3' H 1 4.71 0.000 . 1 . . . B 22 DG H3' . 18984 1 199 . 2 2 11 11 DG H4' H 1 4.20 0.000 . 1 . . . B 22 DG H4' . 18984 1 200 . 2 2 11 11 DG H5' H 1 4.11 0.000 . 2 . . . B 22 DG H5' . 18984 1 201 . 2 2 11 11 DG H8 H 1 7.98 0.000 . 1 . . . B 22 DG H8 . 18984 1 202 . 2 2 11 11 DG P P 31 -3.55 0.000 . 1 . . . B 22 DG P . 18984 1 stop_ save_