diff --git "a/structures/2q1r.cif" "b/structures/2q1r.cif" new file mode 100644--- /dev/null +++ "b/structures/2q1r.cif" @@ -0,0 +1,2064 @@ +data_2Q1R +# +_entry.id 2Q1R +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.389 +_audit_conform.dict_location http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic +# +loop_ +_database_2.database_id +_database_2.database_code +_database_2.pdbx_database_accession +_database_2.pdbx_DOI +PDB 2Q1R pdb_00002q1r 10.2210/pdb2q1r/pdb +NDB AR0079 ? ? +RCSB RCSB043040 ? ? +WWPDB D_1000043040 ? ? +# +loop_ +_pdbx_audit_revision_history.ordinal +_pdbx_audit_revision_history.data_content_type +_pdbx_audit_revision_history.major_revision +_pdbx_audit_revision_history.minor_revision +_pdbx_audit_revision_history.revision_date +1 'Structure model' 1 0 2007-10-30 +2 'Structure model' 1 1 2011-07-13 +3 'Structure model' 1 2 2024-02-21 +4 'Structure model' 1 3 2024-04-03 +# +_pdbx_audit_revision_details.ordinal 1 +_pdbx_audit_revision_details.revision_ordinal 1 +_pdbx_audit_revision_details.data_content_type 'Structure model' +_pdbx_audit_revision_details.provider repository +_pdbx_audit_revision_details.type 'Initial release' +_pdbx_audit_revision_details.description ? +_pdbx_audit_revision_details.details ? +# +loop_ +_pdbx_audit_revision_group.ordinal +_pdbx_audit_revision_group.revision_ordinal +_pdbx_audit_revision_group.data_content_type +_pdbx_audit_revision_group.group +1 2 'Structure model' 'Version format compliance' +2 3 'Structure model' 'Data collection' +3 3 'Structure model' 'Database references' +4 3 'Structure model' 'Derived calculations' +5 4 'Structure model' 'Refinement description' +# +loop_ +_pdbx_audit_revision_category.ordinal +_pdbx_audit_revision_category.revision_ordinal +_pdbx_audit_revision_category.data_content_type +_pdbx_audit_revision_category.category +1 3 'Structure model' chem_comp_atom +2 3 'Structure model' chem_comp_bond +3 3 'Structure model' database_2 +4 3 'Structure model' pdbx_struct_conn_angle +5 3 'Structure model' struct_conn +6 3 'Structure model' struct_ref_seq +7 3 'Structure model' struct_site +8 4 'Structure model' pdbx_initial_refinement_model +# +loop_ +_pdbx_audit_revision_item.ordinal +_pdbx_audit_revision_item.revision_ordinal +_pdbx_audit_revision_item.data_content_type +_pdbx_audit_revision_item.item +1 3 'Structure model' '_database_2.pdbx_DOI' +2 3 'Structure model' '_database_2.pdbx_database_accession' +3 3 'Structure model' '_pdbx_struct_conn_angle.ptnr1_auth_seq_id' +4 3 'Structure model' '_pdbx_struct_conn_angle.ptnr3_auth_seq_id' +5 3 'Structure model' '_pdbx_struct_conn_angle.value' +6 3 'Structure model' '_struct_conn.pdbx_dist_value' +7 3 'Structure model' '_struct_conn.ptnr2_auth_seq_id' +8 3 'Structure model' '_struct_ref_seq.db_align_beg' +9 3 'Structure model' '_struct_ref_seq.db_align_end' +10 3 'Structure model' '_struct_site.pdbx_auth_asym_id' +11 3 'Structure model' '_struct_site.pdbx_auth_comp_id' +12 3 'Structure model' '_struct_site.pdbx_auth_seq_id' +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 2Q1R +_pdbx_database_status.recvd_initial_deposition_date 2007-05-25 +_pdbx_database_status.deposit_site RCSB +_pdbx_database_status.process_site RCSB +_pdbx_database_status.status_code_sf REL +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.SG_entry ? +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.methods_development_category ? +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_nmr_data ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Li, F.' 1 +'Pallan, P.S.' 2 +# +_citation.id primary +_citation.title +;Crystal structure, stability and in vitro RNAi activity of oligoribonucleotides containing the ribo-difluorotoluyl nucleotide: insights into substrate requirements by the human RISC Ago2 enzyme. +; +_citation.journal_abbrev 'Nucleic Acids Res.' +_citation.journal_volume 35 +_citation.page_first 6424 +_citation.page_last 6438 +_citation.year 2007 +_citation.journal_id_ASTM NARHAD +_citation.country UK +_citation.journal_id_ISSN 0305-1048 +_citation.journal_id_CSD 0389 +_citation.book_publisher ? +_citation.pdbx_database_id_PubMed 17881374 +_citation.pdbx_database_id_DOI 10.1093/nar/gkm664 +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +_citation_author.identifier_ORCID +primary 'Li, F.' 1 ? +primary 'Pallan, P.S.' 2 ? +primary 'Maier, M.A.' 3 ? +primary 'Rajeev, K.G.' 4 ? +primary 'Mathieu, S.L.' 5 ? +primary 'Kreutz, C.' 6 ? +primary 'Fan, Y.' 7 ? +primary 'Sanghvi, J.' 8 ? +primary 'Micura, R.' 9 ? +primary 'Rozners, E.' 10 ? +primary 'Manoharan, M.' 11 ? +primary 'Egli, M.' 12 ? +# +loop_ +_entity.id +_entity.type +_entity.src_method +_entity.pdbx_description +_entity.formula_weight +_entity.pdbx_number_of_molecules +_entity.pdbx_ec +_entity.pdbx_mutation +_entity.pdbx_fragment +_entity.details +1 polymer man +;RNA (5'-R(*CP*GP*CP*GP*AP*AP*UP*UP*AP*GP*CP*G)-3') +; +3851.360 1 ? ? ? ? +2 non-polymer syn 'MAGNESIUM ION' 24.305 2 ? ? ? ? +3 water nat water 18.015 75 ? ? ? ? +# +_entity_poly.entity_id 1 +_entity_poly.type polyribonucleotide +_entity_poly.nstd_linkage no +_entity_poly.nstd_monomer no +_entity_poly.pdbx_seq_one_letter_code CGCGAAUUAGCG +_entity_poly.pdbx_seq_one_letter_code_can CGCGAAUUAGCG +_entity_poly.pdbx_strand_id A +_entity_poly.pdbx_target_identifier ? +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 'MAGNESIUM ION' MG +3 water HOH +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 C n +1 2 G n +1 3 C n +1 4 G n +1 5 A n +1 6 A n +1 7 U n +1 8 U n +1 9 A n +1 10 G n +1 11 C n +1 12 G n +# +_pdbx_entity_src_syn.entity_id 1 +_pdbx_entity_src_syn.pdbx_src_id 1 +_pdbx_entity_src_syn.pdbx_alt_source_flag sample +_pdbx_entity_src_syn.pdbx_beg_seq_num ? +_pdbx_entity_src_syn.pdbx_end_seq_num ? +_pdbx_entity_src_syn.organism_scientific ? +_pdbx_entity_src_syn.organism_common_name ? +_pdbx_entity_src_syn.ncbi_taxonomy_id ? +_pdbx_entity_src_syn.details 'Chemically synthesized' +# +loop_ +_chem_comp.id +_chem_comp.type +_chem_comp.mon_nstd_flag +_chem_comp.name +_chem_comp.pdbx_synonyms +_chem_comp.formula +_chem_comp.formula_weight +A 'RNA linking' y "ADENOSINE-5'-MONOPHOSPHATE" ? 'C10 H14 N5 O7 P' 347.221 +C 'RNA linking' y "CYTIDINE-5'-MONOPHOSPHATE" ? 'C9 H14 N3 O8 P' 323.197 +G 'RNA linking' y "GUANOSINE-5'-MONOPHOSPHATE" ? 'C10 H14 N5 O8 P' 363.221 +HOH non-polymer . WATER ? 'H2 O' 18.015 +MG non-polymer . 'MAGNESIUM ION' ? 'Mg 2' 24.305 +U 'RNA linking' y "URIDINE-5'-MONOPHOSPHATE" ? 'C9 H13 N2 O9 P' 324.181 +# +loop_ +_pdbx_poly_seq_scheme.asym_id +_pdbx_poly_seq_scheme.entity_id +_pdbx_poly_seq_scheme.seq_id +_pdbx_poly_seq_scheme.mon_id +_pdbx_poly_seq_scheme.ndb_seq_num +_pdbx_poly_seq_scheme.pdb_seq_num +_pdbx_poly_seq_scheme.auth_seq_num +_pdbx_poly_seq_scheme.pdb_mon_id +_pdbx_poly_seq_scheme.auth_mon_id +_pdbx_poly_seq_scheme.pdb_strand_id +_pdbx_poly_seq_scheme.pdb_ins_code +_pdbx_poly_seq_scheme.hetero +A 1 1 C 1 1001 1001 C C A . n +A 1 2 G 2 1002 1002 G G A . n +A 1 3 C 3 1003 1003 C C A . n +A 1 4 G 4 1004 1004 G G A . n +A 1 5 A 5 1005 1005 A A A . n +A 1 6 A 6 1006 1006 A A A . n +A 1 7 U 7 1007 1007 U U A . n +A 1 8 U 8 1008 1008 U U A . n +A 1 9 A 9 1009 1009 A A A . n +A 1 10 G 10 1010 1010 G G A . n +A 1 11 C 11 1011 1011 C C A . n +A 1 12 G 12 1012 1012 G G A . n +# +loop_ +_pdbx_nonpoly_scheme.asym_id +_pdbx_nonpoly_scheme.entity_id +_pdbx_nonpoly_scheme.mon_id +_pdbx_nonpoly_scheme.ndb_seq_num +_pdbx_nonpoly_scheme.pdb_seq_num +_pdbx_nonpoly_scheme.auth_seq_num +_pdbx_nonpoly_scheme.pdb_mon_id +_pdbx_nonpoly_scheme.auth_mon_id +_pdbx_nonpoly_scheme.pdb_strand_id +_pdbx_nonpoly_scheme.pdb_ins_code +B 2 MG 1 8001 8001 MG MG A . +C 2 MG 1 8002 8002 MG MG A . +D 3 HOH 1 9001 9001 HOH HOH A . +D 3 HOH 2 9002 9002 HOH HOH A . +D 3 HOH 3 9003 9003 HOH HOH A . +D 3 HOH 4 9004 9004 HOH HOH A . +D 3 HOH 5 9005 9005 HOH HOH A . +D 3 HOH 6 9006 9006 HOH HOH A . +D 3 HOH 7 9007 9007 HOH HOH A . +D 3 HOH 8 9008 9008 HOH HOH A . +D 3 HOH 9 9009 9009 HOH HOH A . +D 3 HOH 10 9010 9010 HOH HOH A . +D 3 HOH 11 9011 9011 HOH HOH A . +D 3 HOH 12 9012 9012 HOH HOH A . +D 3 HOH 13 9013 9013 HOH HOH A . +D 3 HOH 14 9014 9014 HOH HOH A . +D 3 HOH 15 9015 9015 HOH HOH A . +D 3 HOH 16 9016 9016 HOH HOH A . +D 3 HOH 17 9017 9017 HOH HOH A . +D 3 HOH 18 9018 9018 HOH HOH A . +D 3 HOH 19 9019 9019 HOH HOH A . +D 3 HOH 20 9020 9020 HOH HOH A . +D 3 HOH 21 9021 9021 HOH HOH A . +D 3 HOH 22 9022 9022 HOH HOH A . +D 3 HOH 23 9023 9023 HOH HOH A . +D 3 HOH 24 9024 9024 HOH HOH A . +D 3 HOH 25 9025 9025 HOH HOH A . +D 3 HOH 26 9026 9026 HOH HOH A . +D 3 HOH 27 9027 9027 HOH HOH A . +D 3 HOH 28 9028 9028 HOH HOH A . +D 3 HOH 29 9029 9029 HOH HOH A . +D 3 HOH 30 9030 9030 HOH HOH A . +D 3 HOH 31 9031 9031 HOH HOH A . +D 3 HOH 32 9032 9032 HOH HOH A . +D 3 HOH 33 9033 9033 HOH HOH A . +D 3 HOH 34 9034 9034 HOH HOH A . +D 3 HOH 35 9035 9035 HOH HOH A . +D 3 HOH 36 9036 9036 HOH HOH A . +D 3 HOH 37 9037 9037 HOH HOH A . +D 3 HOH 38 9038 9038 HOH HOH A . +D 3 HOH 39 9039 9039 HOH HOH A . +D 3 HOH 40 9040 9040 HOH HOH A . +D 3 HOH 41 9041 9041 HOH HOH A . +D 3 HOH 42 9042 9042 HOH HOH A . +D 3 HOH 43 9043 9043 HOH HOH A . +D 3 HOH 44 9044 9044 HOH HOH A . +D 3 HOH 45 9045 9045 HOH HOH A . +D 3 HOH 46 9046 9046 HOH HOH A . +D 3 HOH 47 9047 9047 HOH HOH A . +D 3 HOH 48 9048 9048 HOH HOH A . +D 3 HOH 49 9049 9049 HOH HOH A . +D 3 HOH 50 9050 9050 HOH HOH A . +D 3 HOH 51 9051 9052 HOH HOH A . +D 3 HOH 52 9052 9053 HOH HOH A . +D 3 HOH 53 9053 9054 HOH HOH A . +D 3 HOH 54 9054 9055 HOH HOH A . +D 3 HOH 55 9055 9056 HOH HOH A . +D 3 HOH 56 9056 9058 HOH HOH A . +D 3 HOH 57 9057 9059 HOH HOH A . +D 3 HOH 58 9058 9060 HOH HOH A . +D 3 HOH 59 9059 9063 HOH HOH A . +D 3 HOH 60 9060 9064 HOH HOH A . +D 3 HOH 61 9061 9065 HOH HOH A . +D 3 HOH 62 9062 9066 HOH HOH A . +D 3 HOH 63 9063 9067 HOH HOH A . +D 3 HOH 64 9064 9068 HOH HOH A . +D 3 HOH 65 9065 9069 HOH HOH A . +D 3 HOH 66 9066 9070 HOH HOH A . +D 3 HOH 67 9067 9071 HOH HOH A . +D 3 HOH 68 9068 9072 HOH HOH A . +D 3 HOH 69 9069 9073 HOH HOH A . +D 3 HOH 70 9070 9074 HOH HOH A . +D 3 HOH 71 9071 9075 HOH HOH A . +D 3 HOH 72 9072 9076 HOH HOH A . +D 3 HOH 73 9073 9078 HOH HOH A . +D 3 HOH 74 9074 9079 HOH HOH A . +D 3 HOH 75 9075 9080 HOH HOH A . +# +loop_ +_software.name +_software.classification +_software.version +_software.citation_id +_software.pdbx_ordinal +HKL-2000 'data collection' . ? 1 +EPMR phasing . ? 2 +SHELXL-97 refinement . ? 3 +XDS 'data reduction' . ? 4 +XDS 'data scaling' . ? 5 +# +_cell.entry_id 2Q1R +_cell.length_a 41.339 +_cell.length_b 34.886 +_cell.length_c 32.118 +_cell.angle_alpha 90.00 +_cell.angle_beta 129.32 +_cell.angle_gamma 90.00 +_cell.Z_PDB 4 +_cell.pdbx_unique_axis ? +_cell.length_a_esd ? +_cell.length_b_esd ? +_cell.length_c_esd ? +_cell.angle_alpha_esd ? +_cell.angle_beta_esd ? +_cell.angle_gamma_esd ? +# +_symmetry.entry_id 2Q1R +_symmetry.space_group_name_H-M 'C 1 2 1' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting ? +_symmetry.Int_Tables_number 5 +_symmetry.space_group_name_Hall ? +# +_exptl.entry_id 2Q1R +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number 1 +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_Matthews 2.33 +_exptl_crystal.density_percent_sol 47.12 +_exptl_crystal.description ? +_exptl_crystal.F_000 ? +_exptl_crystal.preparation ? +# +_exptl_crystal_grow.crystal_id 1 +_exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' +_exptl_crystal_grow.temp 291 +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.pH 7.0 +_exptl_crystal_grow.pdbx_details +;Droplets containing 0.5 mM oligonucleotide, 5% MPD, 20 mM sodium cacodylate, pH 7.0, 6 mM spermine-4HCl, 40 mM sodium chloride and 10 mM magnesium chloride were equilibrated against a reservoir of 35% MPD., VAPOR DIFFUSION, HANGING DROP, temperature 291K +; +_exptl_crystal_grow.pdbx_pH_range . +# +loop_ +_exptl_crystal_grow_comp.crystal_id +_exptl_crystal_grow_comp.id +_exptl_crystal_grow_comp.sol_id +_exptl_crystal_grow_comp.name +_exptl_crystal_grow_comp.volume +_exptl_crystal_grow_comp.conc +_exptl_crystal_grow_comp.details +1 1 1 '5% MPD' ? ? ? +1 2 1 'sodium cacodylate' ? ? ? +1 3 1 spermine-4HCl ? ? ? +1 4 1 'sodium chloride' ? ? ? +1 5 1 'magnesium chloride' ? ? ? +1 6 2 '35% MPD' ? ? ? +# +_diffrn.id 1 +_diffrn.ambient_temp 120 +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_detector.diffrn_id 1 +_diffrn_detector.detector CCD +_diffrn_detector.type 'MARMOSAIC 225 mm CCD' +_diffrn_detector.pdbx_collection_date 2004-03-26 +_diffrn_detector.details ? +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.monochromator ? +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength 0.9790 +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.diffrn_id 1 +_diffrn_source.source SYNCHROTRON +_diffrn_source.type 'APS BEAMLINE 5ID-B' +_diffrn_source.pdbx_synchrotron_site APS +_diffrn_source.pdbx_synchrotron_beamline 5ID-B +_diffrn_source.pdbx_wavelength ? +_diffrn_source.pdbx_wavelength_list 0.9790 +# +_reflns.entry_id 2Q1R +_reflns.observed_criterion_sigma_F 0 +_reflns.observed_criterion_sigma_I 0 +_reflns.d_resolution_high 1.12 +_reflns.d_resolution_low 24.84 +_reflns.number_all 13446 +_reflns.number_obs 13280 +_reflns.percent_possible_obs 96.4 +_reflns.pdbx_Rmerge_I_obs 0.035 +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_netI_over_sigmaI ? +_reflns.B_iso_Wilson_estimate ? +_reflns.pdbx_redundancy ? +_reflns.R_free_details ? +_reflns.pdbx_chi_squared ? +_reflns.pdbx_scaling_rejects ? +_reflns.pdbx_diffrn_id 1 +_reflns.pdbx_ordinal 1 +# +_reflns_shell.d_res_high 1.12 +_reflns_shell.d_res_low 1.16 +_reflns_shell.percent_possible_all 89.3 +_reflns_shell.Rmerge_I_obs 0.277 +_reflns_shell.pdbx_Rsym_value ? +_reflns_shell.meanI_over_sigI_obs ? +_reflns_shell.pdbx_redundancy ? +_reflns_shell.percent_possible_obs ? +_reflns_shell.number_unique_all 1330 +_reflns_shell.number_measured_all ? +_reflns_shell.number_measured_obs ? +_reflns_shell.number_unique_obs ? +_reflns_shell.pdbx_chi_squared ? +_reflns_shell.pdbx_diffrn_id ? +_reflns_shell.pdbx_ordinal 1 +# +_refine.entry_id 2Q1R +_refine.ls_d_res_high 1.12 +_refine.ls_d_res_low 10 +_refine.pdbx_ls_sigma_F 4 +_refine.pdbx_ls_sigma_I ? +_refine.ls_number_reflns_all 13514 +_refine.ls_number_reflns_obs 12597 +_refine.ls_number_reflns_R_free 630 +_refine.ls_percent_reflns_obs 93.2 +_refine.ls_R_factor_all 0.149 +_refine.ls_R_factor_obs 0.144 +_refine.ls_R_factor_R_work 0.142 +_refine.ls_R_factor_R_free 0.182 +_refine.ls_redundancy_reflns_obs ? +_refine.pdbx_data_cutoff_high_absF ? +_refine.pdbx_data_cutoff_low_absF ? +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.ls_percent_reflns_R_free ? +_refine.ls_R_factor_R_free_error ? +_refine.ls_R_factor_R_free_error_details ? +_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' +_refine.pdbx_starting_model 'A native A-RNA' +_refine.pdbx_ls_cross_valid_method THROUGHOUT +_refine.pdbx_R_Free_selection_details random +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_stereochemistry_target_values 'Engh & Huber' +_refine.solvent_model_details ? +_refine.solvent_model_param_bsol ? +_refine.solvent_model_param_ksol ? +_refine.occupancy_max ? +_refine.occupancy_min ? +_refine.pdbx_isotropic_thermal_model ? +_refine.B_iso_mean ? +_refine.aniso_B[1][1] ? +_refine.aniso_B[1][2] ? +_refine.aniso_B[1][3] ? +_refine.aniso_B[2][2] ? +_refine.aniso_B[2][3] ? +_refine.aniso_B[3][3] ? +_refine.details ? +_refine.correlation_coeff_Fo_to_Fc ? +_refine.correlation_coeff_Fo_to_Fc_free ? +_refine.pdbx_solvent_vdw_probe_radii ? +_refine.pdbx_solvent_ion_probe_radii ? +_refine.pdbx_solvent_shrinkage_radii ? +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.overall_SU_R_free ? +_refine.overall_SU_ML ? +_refine.overall_SU_B ? +_refine.pdbx_overall_ESU_R_Free ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_refine.ls_wR_factor_R_free ? +_refine.ls_wR_factor_R_work ? +_refine.overall_FOM_free_R_set ? +_refine.overall_FOM_work_R_set ? +_refine.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_overall_phase_error ? +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_Blow_DPI ? +_refine.pdbx_overall_SU_R_free_Blow_DPI ? +# +_refine_hist.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_hist.cycle_id LAST +_refine_hist.pdbx_number_atoms_protein 0 +_refine_hist.pdbx_number_atoms_nucleic_acid 255 +_refine_hist.pdbx_number_atoms_ligand 2 +_refine_hist.number_atoms_solvent 75 +_refine_hist.number_atoms_total 332 +_refine_hist.d_res_high 1.12 +_refine_hist.d_res_low 10 +# +loop_ +_refine_ls_restr.type +_refine_ls_restr.dev_ideal +_refine_ls_restr.dev_ideal_target +_refine_ls_restr.weight +_refine_ls_restr.number +_refine_ls_restr.pdbx_refine_id +_refine_ls_restr.pdbx_restraint_function +s_angle_d 0.031 ? ? ? 'X-RAY DIFFRACTION' ? +s_bond_d 0.014 ? ? ? 'X-RAY DIFFRACTION' ? +# +_database_PDB_matrix.entry_id 2Q1R +_database_PDB_matrix.origx[1][1] 1.000000 +_database_PDB_matrix.origx[1][2] 0.000000 +_database_PDB_matrix.origx[1][3] 0.000000 +_database_PDB_matrix.origx[2][1] 0.000000 +_database_PDB_matrix.origx[2][2] 1.000000 +_database_PDB_matrix.origx[2][3] 0.000000 +_database_PDB_matrix.origx[3][1] 0.000000 +_database_PDB_matrix.origx[3][2] 0.000000 +_database_PDB_matrix.origx[3][3] 1.000000 +_database_PDB_matrix.origx_vector[1] 0.000000 +_database_PDB_matrix.origx_vector[2] 0.000000 +_database_PDB_matrix.origx_vector[3] 0.000000 +# +_struct.entry_id 2Q1R +_struct.title 'Crystal Structure Analysis of the RNA Dodecamer CGCGAAUUAGCG, with a G-A mismatch.' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 2Q1R +_struct_keywords.pdbx_keywords RNA +_struct_keywords.text 'G-A mismatch, RNA, RNAi' +# +loop_ +_struct_asym.id +_struct_asym.pdbx_blank_PDB_chainid_flag +_struct_asym.pdbx_modified +_struct_asym.entity_id +_struct_asym.details +A N N 1 ? +B N N 2 ? +C N N 2 ? +D N N 3 ? +# +_struct_ref.id 1 +_struct_ref.db_name PDB +_struct_ref.db_code 2Q1R +_struct_ref.entity_id 1 +_struct_ref.pdbx_seq_one_letter_code CGCGAAUUAGCG +_struct_ref.pdbx_align_begin 1 +_struct_ref.pdbx_db_accession 2Q1R +_struct_ref.pdbx_db_isoform ? +# +_struct_ref_seq.align_id 1 +_struct_ref_seq.ref_id 1 +_struct_ref_seq.pdbx_PDB_id_code 2Q1R +_struct_ref_seq.pdbx_strand_id A +_struct_ref_seq.seq_align_beg 1 +_struct_ref_seq.pdbx_seq_align_beg_ins_code ? +_struct_ref_seq.seq_align_end 12 +_struct_ref_seq.pdbx_seq_align_end_ins_code ? +_struct_ref_seq.pdbx_db_accession 2Q1R +_struct_ref_seq.db_align_beg 1001 +_struct_ref_seq.pdbx_db_align_beg_ins_code ? +_struct_ref_seq.db_align_end 1012 +_struct_ref_seq.pdbx_db_align_end_ins_code ? +_struct_ref_seq.pdbx_auth_seq_align_beg 1001 +_struct_ref_seq.pdbx_auth_seq_align_end 1012 +# +_pdbx_struct_assembly.id 1 +_pdbx_struct_assembly.details author_defined_assembly +_pdbx_struct_assembly.method_details ? +_pdbx_struct_assembly.oligomeric_details dimeric +_pdbx_struct_assembly.oligomeric_count 2 +# +_pdbx_struct_assembly_gen.assembly_id 1 +_pdbx_struct_assembly_gen.oper_expression 1,2 +_pdbx_struct_assembly_gen.asym_id_list A,B,C,D +# +loop_ +_pdbx_struct_oper_list.id +_pdbx_struct_oper_list.type +_pdbx_struct_oper_list.name +_pdbx_struct_oper_list.symmetry_operation +_pdbx_struct_oper_list.matrix[1][1] +_pdbx_struct_oper_list.matrix[1][2] +_pdbx_struct_oper_list.matrix[1][3] +_pdbx_struct_oper_list.vector[1] +_pdbx_struct_oper_list.matrix[2][1] +_pdbx_struct_oper_list.matrix[2][2] +_pdbx_struct_oper_list.matrix[2][3] +_pdbx_struct_oper_list.vector[2] +_pdbx_struct_oper_list.matrix[3][1] +_pdbx_struct_oper_list.matrix[3][2] +_pdbx_struct_oper_list.matrix[3][3] +_pdbx_struct_oper_list.vector[3] +1 'identity operation' 1_555 x,y,z 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 +0.0000000000 0.0000000000 0.0000000000 0.0000000000 1.0000000000 0.0000000000 +2 'crystal symmetry operation' 2_755 -x+2,y,-z -1.0000000000 0.0000000000 0.0000000000 82.6780000000 0.0000000000 1.0000000000 +0.0000000000 0.0000000000 0.0000000000 0.0000000000 -1.0000000000 0.0000000000 +# +_struct_biol.id 1 +_struct_biol.details +'The biological assembly is a duplex and correspnds to the crystallographic asymmetric unit, hence no symmetry operators are needed' +# +loop_ +_struct_conn.id +_struct_conn.conn_type_id +_struct_conn.pdbx_leaving_atom_flag +_struct_conn.pdbx_PDB_id +_struct_conn.ptnr1_label_asym_id +_struct_conn.ptnr1_label_comp_id +_struct_conn.ptnr1_label_seq_id +_struct_conn.ptnr1_label_atom_id +_struct_conn.pdbx_ptnr1_label_alt_id +_struct_conn.pdbx_ptnr1_PDB_ins_code +_struct_conn.pdbx_ptnr1_standard_comp_id +_struct_conn.ptnr1_symmetry +_struct_conn.ptnr2_label_asym_id +_struct_conn.ptnr2_label_comp_id +_struct_conn.ptnr2_label_seq_id +_struct_conn.ptnr2_label_atom_id +_struct_conn.pdbx_ptnr2_label_alt_id +_struct_conn.pdbx_ptnr2_PDB_ins_code +_struct_conn.ptnr1_auth_asym_id +_struct_conn.ptnr1_auth_comp_id +_struct_conn.ptnr1_auth_seq_id +_struct_conn.ptnr2_auth_asym_id +_struct_conn.ptnr2_auth_comp_id +_struct_conn.ptnr2_auth_seq_id +_struct_conn.ptnr2_symmetry +_struct_conn.pdbx_ptnr3_label_atom_id +_struct_conn.pdbx_ptnr3_label_seq_id +_struct_conn.pdbx_ptnr3_label_comp_id +_struct_conn.pdbx_ptnr3_label_asym_id +_struct_conn.pdbx_ptnr3_label_alt_id +_struct_conn.pdbx_ptnr3_PDB_ins_code +_struct_conn.details +_struct_conn.pdbx_dist_value +_struct_conn.pdbx_value_order +_struct_conn.pdbx_role +metalc1 metalc ? ? B MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8001 A HOH 9005 1_555 ? ? ? ? ? ? ? 2.077 ? ? +metalc2 metalc ? ? B MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8001 A HOH 9023 1_555 ? ? ? ? ? ? ? 1.827 ? ? +metalc3 metalc ? ? B MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8001 A HOH 9024 1_555 ? ? ? ? ? ? ? 1.982 ? ? +metalc4 metalc ? ? B MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8001 A HOH 9045 1_555 ? ? ? ? ? ? ? 1.852 ? ? +metalc5 metalc ? ? B MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8001 A HOH 9046 1_555 ? ? ? ? ? ? ? 2.084 ? ? +metalc6 metalc ? ? B MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8001 A HOH 9047 1_555 ? ? ? ? ? ? ? 2.000 ? ? +metalc7 metalc ? ? C MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8002 A HOH 9001 1_555 ? ? ? ? ? ? ? 2.117 ? ? +metalc8 metalc ? ? C MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8002 A HOH 9002 1_555 ? ? ? ? ? ? ? 1.966 ? ? +metalc9 metalc ? ? C MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8002 A HOH 9009 1_555 ? ? ? ? ? ? ? 2.190 ? ? +metalc10 metalc ? ? C MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8002 A HOH 9019 1_555 ? ? ? ? ? ? ? 2.011 ? ? +metalc11 metalc ? ? C MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8002 A HOH 9021 1_555 ? ? ? ? ? ? ? 2.029 ? ? +metalc12 metalc ? ? C MG . MG ? ? ? 1_555 D HOH . O ? ? A MG 8002 A HOH 9032 1_555 ? ? ? ? ? ? ? 2.162 ? ? +hydrog1 hydrog ? ? A C 1 N3 ? ? ? 1_555 A G 12 N1 ? ? A C 1001 A G 1012 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog2 hydrog ? ? A C 1 N4 ? ? ? 1_555 A G 12 O6 ? ? A C 1001 A G 1012 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog3 hydrog ? ? A C 1 O2 ? ? ? 1_555 A G 12 N2 ? ? A C 1001 A G 1012 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog4 hydrog ? ? A G 2 N1 ? ? ? 1_555 A C 11 N3 ? ? A G 1002 A C 1011 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog5 hydrog ? ? A G 2 N2 ? ? ? 1_555 A C 11 O2 ? ? A G 1002 A C 1011 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog6 hydrog ? ? A G 2 O6 ? ? ? 1_555 A C 11 N4 ? ? A G 1002 A C 1011 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog7 hydrog ? ? A C 3 N3 ? ? ? 1_555 A G 10 N1 ? ? A C 1003 A G 1010 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog8 hydrog ? ? A C 3 N4 ? ? ? 1_555 A G 10 O6 ? ? A C 1003 A G 1010 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog9 hydrog ? ? A C 3 O2 ? ? ? 1_555 A G 10 N2 ? ? A C 1003 A G 1010 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog10 hydrog ? ? A G 4 N1 ? ? ? 1_555 A A 9 N1 ? ? A G 1004 A A 1009 2_755 ? ? ? ? ? ? TYPE_8_PAIR ? ? ? +hydrog11 hydrog ? ? A G 4 O6 ? ? ? 1_555 A A 9 N6 ? ? A G 1004 A A 1009 2_755 ? ? ? ? ? ? TYPE_8_PAIR ? ? ? +hydrog12 hydrog ? ? A A 5 N1 ? ? ? 1_555 A U 8 N3 ? ? A A 1005 A U 1008 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog13 hydrog ? ? A A 5 N6 ? ? ? 1_555 A U 8 O4 ? ? A A 1005 A U 1008 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog14 hydrog ? ? A A 6 N1 ? ? ? 1_555 A U 7 N3 ? ? A A 1006 A U 1007 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog15 hydrog ? ? A A 6 N6 ? ? ? 1_555 A U 7 O4 ? ? A A 1006 A U 1007 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog16 hydrog ? ? A U 7 N3 ? ? ? 1_555 A A 6 N1 ? ? A U 1007 A A 1006 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog17 hydrog ? ? A U 7 O4 ? ? ? 1_555 A A 6 N6 ? ? A U 1007 A A 1006 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog18 hydrog ? ? A U 8 N3 ? ? ? 1_555 A A 5 N1 ? ? A U 1008 A A 1005 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog19 hydrog ? ? A U 8 O4 ? ? ? 1_555 A A 5 N6 ? ? A U 1008 A A 1005 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog20 hydrog ? ? A A 9 N1 ? ? ? 1_555 A G 4 N1 ? ? A A 1009 A G 1004 2_755 ? ? ? ? ? ? TYPE_8_PAIR ? ? ? +hydrog21 hydrog ? ? A A 9 N6 ? ? ? 1_555 A G 4 O6 ? ? A A 1009 A G 1004 2_755 ? ? ? ? ? ? TYPE_8_PAIR ? ? ? +hydrog22 hydrog ? ? A G 10 N1 ? ? ? 1_555 A C 3 N3 ? ? A G 1010 A C 1003 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog23 hydrog ? ? A G 10 N2 ? ? ? 1_555 A C 3 O2 ? ? A G 1010 A C 1003 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog24 hydrog ? ? A G 10 O6 ? ? ? 1_555 A C 3 N4 ? ? A G 1010 A C 1003 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog25 hydrog ? ? A C 11 N3 ? ? ? 1_555 A G 2 N1 ? ? A C 1011 A G 1002 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog26 hydrog ? ? A C 11 N4 ? ? ? 1_555 A G 2 O6 ? ? A C 1011 A G 1002 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog27 hydrog ? ? A C 11 O2 ? ? ? 1_555 A G 2 N2 ? ? A C 1011 A G 1002 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog28 hydrog ? ? A G 12 N1 ? ? ? 1_555 A C 1 N3 ? ? A G 1012 A C 1001 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog29 hydrog ? ? A G 12 N2 ? ? ? 1_555 A C 1 O2 ? ? A G 1012 A C 1001 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog30 hydrog ? ? A G 12 O6 ? ? ? 1_555 A C 1 N4 ? ? A G 1012 A C 1001 2_755 ? ? ? ? ? ? WATSON-CRICK ? ? ? +# +loop_ +_struct_conn_type.id +_struct_conn_type.criteria +_struct_conn_type.reference +metalc ? ? +hydrog ? ? +# +loop_ +_pdbx_struct_conn_angle.id +_pdbx_struct_conn_angle.ptnr1_label_atom_id +_pdbx_struct_conn_angle.ptnr1_label_alt_id +_pdbx_struct_conn_angle.ptnr1_label_asym_id +_pdbx_struct_conn_angle.ptnr1_label_comp_id +_pdbx_struct_conn_angle.ptnr1_label_seq_id +_pdbx_struct_conn_angle.ptnr1_auth_atom_id +_pdbx_struct_conn_angle.ptnr1_auth_asym_id +_pdbx_struct_conn_angle.ptnr1_auth_comp_id +_pdbx_struct_conn_angle.ptnr1_auth_seq_id +_pdbx_struct_conn_angle.ptnr1_PDB_ins_code +_pdbx_struct_conn_angle.ptnr1_symmetry +_pdbx_struct_conn_angle.ptnr2_label_atom_id +_pdbx_struct_conn_angle.ptnr2_label_alt_id +_pdbx_struct_conn_angle.ptnr2_label_asym_id +_pdbx_struct_conn_angle.ptnr2_label_comp_id +_pdbx_struct_conn_angle.ptnr2_label_seq_id +_pdbx_struct_conn_angle.ptnr2_auth_atom_id +_pdbx_struct_conn_angle.ptnr2_auth_asym_id +_pdbx_struct_conn_angle.ptnr2_auth_comp_id +_pdbx_struct_conn_angle.ptnr2_auth_seq_id +_pdbx_struct_conn_angle.ptnr2_PDB_ins_code +_pdbx_struct_conn_angle.ptnr2_symmetry +_pdbx_struct_conn_angle.ptnr3_label_atom_id +_pdbx_struct_conn_angle.ptnr3_label_alt_id +_pdbx_struct_conn_angle.ptnr3_label_asym_id +_pdbx_struct_conn_angle.ptnr3_label_comp_id +_pdbx_struct_conn_angle.ptnr3_label_seq_id +_pdbx_struct_conn_angle.ptnr3_auth_atom_id +_pdbx_struct_conn_angle.ptnr3_auth_asym_id +_pdbx_struct_conn_angle.ptnr3_auth_comp_id +_pdbx_struct_conn_angle.ptnr3_auth_seq_id +_pdbx_struct_conn_angle.ptnr3_PDB_ins_code +_pdbx_struct_conn_angle.ptnr3_symmetry +_pdbx_struct_conn_angle.value +_pdbx_struct_conn_angle.value_esd +1 O ? D HOH . ? A HOH 9005 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9023 ? 1_555 92.9 ? +2 O ? D HOH . ? A HOH 9005 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9024 ? 1_555 92.3 ? +3 O ? D HOH . ? A HOH 9023 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9024 ? 1_555 80.5 ? +4 O ? D HOH . ? A HOH 9005 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9045 ? 1_555 94.1 ? +5 O ? D HOH . ? A HOH 9023 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9045 ? 1_555 159.1 ? +6 O ? D HOH . ? A HOH 9024 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9045 ? 1_555 79.6 ? +7 O ? D HOH . ? A HOH 9005 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9046 ? 1_555 179.5 ? +8 O ? D HOH . ? A HOH 9023 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9046 ? 1_555 87.0 ? +9 O ? D HOH . ? A HOH 9024 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9046 ? 1_555 88.2 ? +10 O ? D HOH . ? A HOH 9045 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9046 ? 1_555 86.1 ? +11 O ? D HOH . ? A HOH 9005 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9047 ? 1_555 87.0 ? +12 O ? D HOH . ? A HOH 9023 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9047 ? 1_555 105.7 ? +13 O ? D HOH . ? A HOH 9024 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9047 ? 1_555 173.8 ? +14 O ? D HOH . ? A HOH 9045 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9047 ? 1_555 94.3 ? +15 O ? D HOH . ? A HOH 9046 ? 1_555 MG ? B MG . ? A MG 8001 ? 1_555 O ? D HOH . ? A HOH 9047 ? 1_555 92.5 ? +16 O ? D HOH . ? A HOH 9001 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9002 ? 1_555 89.1 ? +17 O ? D HOH . ? A HOH 9001 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9009 ? 1_555 176.4 ? +18 O ? D HOH . ? A HOH 9002 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9009 ? 1_555 87.5 ? +19 O ? D HOH . ? A HOH 9001 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9019 ? 1_555 95.6 ? +20 O ? D HOH . ? A HOH 9002 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9019 ? 1_555 95.3 ? +21 O ? D HOH . ? A HOH 9009 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9019 ? 1_555 83.4 ? +22 O ? D HOH . ? A HOH 9001 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9021 ? 1_555 93.8 ? +23 O ? D HOH . ? A HOH 9002 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9021 ? 1_555 91.8 ? +24 O ? D HOH . ? A HOH 9009 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9021 ? 1_555 87.7 ? +25 O ? D HOH . ? A HOH 9019 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9021 ? 1_555 168.3 ? +26 O ? D HOH . ? A HOH 9001 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9032 ? 1_555 93.2 ? +27 O ? D HOH . ? A HOH 9002 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9032 ? 1_555 171.8 ? +28 O ? D HOH . ? A HOH 9009 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9032 ? 1_555 90.3 ? +29 O ? D HOH . ? A HOH 9019 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9032 ? 1_555 92.3 ? +30 O ? D HOH . ? A HOH 9021 ? 1_555 MG ? C MG . ? A MG 8002 ? 1_555 O ? D HOH . ? A HOH 9032 ? 1_555 80.2 ? +# +loop_ +_struct_site.id +_struct_site.pdbx_evidence_code +_struct_site.pdbx_auth_asym_id +_struct_site.pdbx_auth_comp_id +_struct_site.pdbx_auth_seq_id +_struct_site.pdbx_auth_ins_code +_struct_site.pdbx_num_residues +_struct_site.details +AC1 Software A MG 8001 ? 6 'BINDING SITE FOR RESIDUE MG A 8001' +AC2 Software A MG 8002 ? 6 'BINDING SITE FOR RESIDUE MG A 8002' +# +loop_ +_struct_site_gen.id +_struct_site_gen.site_id +_struct_site_gen.pdbx_num_res +_struct_site_gen.label_comp_id +_struct_site_gen.label_asym_id +_struct_site_gen.label_seq_id +_struct_site_gen.pdbx_auth_ins_code +_struct_site_gen.auth_comp_id +_struct_site_gen.auth_asym_id +_struct_site_gen.auth_seq_id +_struct_site_gen.label_atom_id +_struct_site_gen.label_alt_id +_struct_site_gen.symmetry +_struct_site_gen.details +1 AC1 6 HOH D . ? HOH A 9005 . ? 1_555 ? +2 AC1 6 HOH D . ? HOH A 9023 . ? 1_555 ? +3 AC1 6 HOH D . ? HOH A 9024 . ? 1_555 ? +4 AC1 6 HOH D . ? HOH A 9045 . ? 1_555 ? +5 AC1 6 HOH D . ? HOH A 9046 . ? 1_555 ? +6 AC1 6 HOH D . ? HOH A 9047 . ? 1_555 ? +7 AC2 6 HOH D . ? HOH A 9001 . ? 1_555 ? +8 AC2 6 HOH D . ? HOH A 9002 . ? 1_555 ? +9 AC2 6 HOH D . ? HOH A 9009 . ? 1_555 ? +10 AC2 6 HOH D . ? HOH A 9019 . ? 1_555 ? +11 AC2 6 HOH D . ? HOH A 9021 . ? 1_555 ? +12 AC2 6 HOH D . ? HOH A 9032 . ? 1_555 ? +# +_pdbx_validate_rmsd_bond.id 1 +_pdbx_validate_rmsd_bond.PDB_model_num 1 +_pdbx_validate_rmsd_bond.auth_atom_id_1 "C2'" +_pdbx_validate_rmsd_bond.auth_asym_id_1 A +_pdbx_validate_rmsd_bond.auth_comp_id_1 G +_pdbx_validate_rmsd_bond.auth_seq_id_1 1002 +_pdbx_validate_rmsd_bond.PDB_ins_code_1 ? +_pdbx_validate_rmsd_bond.label_alt_id_1 ? +_pdbx_validate_rmsd_bond.auth_atom_id_2 "C1'" +_pdbx_validate_rmsd_bond.auth_asym_id_2 A +_pdbx_validate_rmsd_bond.auth_comp_id_2 G +_pdbx_validate_rmsd_bond.auth_seq_id_2 1002 +_pdbx_validate_rmsd_bond.PDB_ins_code_2 ? +_pdbx_validate_rmsd_bond.label_alt_id_2 ? +_pdbx_validate_rmsd_bond.bond_value 1.461 +_pdbx_validate_rmsd_bond.bond_target_value 1.526 +_pdbx_validate_rmsd_bond.bond_deviation -0.065 +_pdbx_validate_rmsd_bond.bond_standard_deviation 0.008 +_pdbx_validate_rmsd_bond.linker_flag N +# +loop_ +_pdbx_validate_rmsd_angle.id +_pdbx_validate_rmsd_angle.PDB_model_num +_pdbx_validate_rmsd_angle.auth_atom_id_1 +_pdbx_validate_rmsd_angle.auth_asym_id_1 +_pdbx_validate_rmsd_angle.auth_comp_id_1 +_pdbx_validate_rmsd_angle.auth_seq_id_1 +_pdbx_validate_rmsd_angle.PDB_ins_code_1 +_pdbx_validate_rmsd_angle.label_alt_id_1 +_pdbx_validate_rmsd_angle.auth_atom_id_2 +_pdbx_validate_rmsd_angle.auth_asym_id_2 +_pdbx_validate_rmsd_angle.auth_comp_id_2 +_pdbx_validate_rmsd_angle.auth_seq_id_2 +_pdbx_validate_rmsd_angle.PDB_ins_code_2 +_pdbx_validate_rmsd_angle.label_alt_id_2 +_pdbx_validate_rmsd_angle.auth_atom_id_3 +_pdbx_validate_rmsd_angle.auth_asym_id_3 +_pdbx_validate_rmsd_angle.auth_comp_id_3 +_pdbx_validate_rmsd_angle.auth_seq_id_3 +_pdbx_validate_rmsd_angle.PDB_ins_code_3 +_pdbx_validate_rmsd_angle.label_alt_id_3 +_pdbx_validate_rmsd_angle.angle_value +_pdbx_validate_rmsd_angle.angle_target_value +_pdbx_validate_rmsd_angle.angle_deviation +_pdbx_validate_rmsd_angle.angle_standard_deviation +_pdbx_validate_rmsd_angle.linker_flag +1 1 "C3'" A G 1002 ? ? "C2'" A G 1002 ? ? "C1'" A G 1002 ? ? 96.91 101.30 -4.39 0.70 N +2 1 C2 A A 1005 ? ? N3 A A 1005 ? ? C4 A A 1005 ? ? 114.25 110.60 3.65 0.50 N +# +_pdbx_struct_special_symmetry.id 1 +_pdbx_struct_special_symmetry.PDB_model_num 1 +_pdbx_struct_special_symmetry.auth_asym_id A +_pdbx_struct_special_symmetry.auth_comp_id HOH +_pdbx_struct_special_symmetry.auth_seq_id 9033 +_pdbx_struct_special_symmetry.PDB_ins_code ? +_pdbx_struct_special_symmetry.label_asym_id D +_pdbx_struct_special_symmetry.label_comp_id HOH +_pdbx_struct_special_symmetry.label_seq_id . +# +loop_ +_chem_comp_atom.comp_id +_chem_comp_atom.atom_id +_chem_comp_atom.type_symbol +_chem_comp_atom.pdbx_aromatic_flag +_chem_comp_atom.pdbx_stereo_config +_chem_comp_atom.pdbx_ordinal +A OP3 O N N 1 +A P P N N 2 +A OP1 O N N 3 +A OP2 O N N 4 +A "O5'" O N N 5 +A "C5'" C N N 6 +A "C4'" C N R 7 +A "O4'" O N N 8 +A "C3'" C N S 9 +A "O3'" O N N 10 +A "C2'" C N R 11 +A "O2'" O N N 12 +A "C1'" C N R 13 +A N9 N Y N 14 +A C8 C Y N 15 +A N7 N Y N 16 +A C5 C Y N 17 +A C6 C Y N 18 +A N6 N N N 19 +A N1 N Y N 20 +A C2 C Y N 21 +A N3 N Y N 22 +A C4 C Y N 23 +A HOP3 H N N 24 +A HOP2 H N N 25 +A "H5'" H N N 26 +A "H5''" H N N 27 +A "H4'" H N N 28 +A "H3'" H N N 29 +A "HO3'" H N N 30 +A "H2'" H N N 31 +A "HO2'" H N N 32 +A "H1'" H N N 33 +A H8 H N N 34 +A H61 H N N 35 +A H62 H N N 36 +A H2 H N N 37 +C OP3 O N N 38 +C P P N N 39 +C OP1 O N N 40 +C OP2 O N N 41 +C "O5'" O N N 42 +C "C5'" C N N 43 +C "C4'" C N R 44 +C "O4'" O N N 45 +C "C3'" C N S 46 +C "O3'" O N N 47 +C "C2'" C N R 48 +C "O2'" O N N 49 +C "C1'" C N R 50 +C N1 N N N 51 +C C2 C N N 52 +C O2 O N N 53 +C N3 N N N 54 +C C4 C N N 55 +C N4 N N N 56 +C C5 C N N 57 +C C6 C N N 58 +C HOP3 H N N 59 +C HOP2 H N N 60 +C "H5'" H N N 61 +C "H5''" H N N 62 +C "H4'" H N N 63 +C "H3'" H N N 64 +C "HO3'" H N N 65 +C "H2'" H N N 66 +C "HO2'" H N N 67 +C "H1'" H N N 68 +C H41 H N N 69 +C H42 H N N 70 +C H5 H N N 71 +C H6 H N N 72 +G OP3 O N N 73 +G P P N N 74 +G OP1 O N N 75 +G OP2 O N N 76 +G "O5'" O N N 77 +G "C5'" C N N 78 +G "C4'" C N R 79 +G "O4'" O N N 80 +G "C3'" C N S 81 +G "O3'" O N N 82 +G "C2'" C N R 83 +G "O2'" O N N 84 +G "C1'" C N R 85 +G N9 N Y N 86 +G C8 C Y N 87 +G N7 N Y N 88 +G C5 C Y N 89 +G C6 C N N 90 +G O6 O N N 91 +G N1 N N N 92 +G C2 C N N 93 +G N2 N N N 94 +G N3 N N N 95 +G C4 C Y N 96 +G HOP3 H N N 97 +G HOP2 H N N 98 +G "H5'" H N N 99 +G "H5''" H N N 100 +G "H4'" H N N 101 +G "H3'" H N N 102 +G "HO3'" H N N 103 +G "H2'" H N N 104 +G "HO2'" H N N 105 +G "H1'" H N N 106 +G H8 H N N 107 +G H1 H N N 108 +G H21 H N N 109 +G H22 H N N 110 +HOH O O N N 111 +HOH H1 H N N 112 +HOH H2 H N N 113 +MG MG MG N N 114 +U OP3 O N N 115 +U P P N N 116 +U OP1 O N N 117 +U OP2 O N N 118 +U "O5'" O N N 119 +U "C5'" C N N 120 +U "C4'" C N R 121 +U "O4'" O N N 122 +U "C3'" C N S 123 +U "O3'" O N N 124 +U "C2'" C N R 125 +U "O2'" O N N 126 +U "C1'" C N R 127 +U N1 N N N 128 +U C2 C N N 129 +U O2 O N N 130 +U N3 N N N 131 +U C4 C N N 132 +U O4 O N N 133 +U C5 C N N 134 +U C6 C N N 135 +U HOP3 H N N 136 +U HOP2 H N N 137 +U "H5'" H N N 138 +U "H5''" H N N 139 +U "H4'" H N N 140 +U "H3'" H N N 141 +U "HO3'" H N N 142 +U "H2'" H N N 143 +U "HO2'" H N N 144 +U "H1'" H N N 145 +U H3 H N N 146 +U H5 H N N 147 +U H6 H N N 148 +# +loop_ +_chem_comp_bond.comp_id +_chem_comp_bond.atom_id_1 +_chem_comp_bond.atom_id_2 +_chem_comp_bond.value_order +_chem_comp_bond.pdbx_aromatic_flag +_chem_comp_bond.pdbx_stereo_config +_chem_comp_bond.pdbx_ordinal +A OP3 P sing N N 1 +A OP3 HOP3 sing N N 2 +A P OP1 doub N N 3 +A P OP2 sing N N 4 +A P "O5'" sing N N 5 +A OP2 HOP2 sing N N 6 +A "O5'" "C5'" sing N N 7 +A "C5'" "C4'" sing N N 8 +A "C5'" "H5'" sing N N 9 +A "C5'" "H5''" sing N N 10 +A "C4'" "O4'" sing N N 11 +A "C4'" "C3'" sing N N 12 +A "C4'" "H4'" sing N N 13 +A "O4'" "C1'" sing N N 14 +A "C3'" "O3'" sing N N 15 +A "C3'" "C2'" sing N N 16 +A "C3'" "H3'" sing N N 17 +A "O3'" "HO3'" sing N N 18 +A "C2'" "O2'" sing N N 19 +A "C2'" "C1'" sing N N 20 +A "C2'" "H2'" sing N N 21 +A "O2'" "HO2'" sing N N 22 +A "C1'" N9 sing N N 23 +A "C1'" "H1'" sing N N 24 +A N9 C8 sing Y N 25 +A N9 C4 sing Y N 26 +A C8 N7 doub Y N 27 +A C8 H8 sing N N 28 +A N7 C5 sing Y N 29 +A C5 C6 sing Y N 30 +A C5 C4 doub Y N 31 +A C6 N6 sing N N 32 +A C6 N1 doub Y N 33 +A N6 H61 sing N N 34 +A N6 H62 sing N N 35 +A N1 C2 sing Y N 36 +A C2 N3 doub Y N 37 +A C2 H2 sing N N 38 +A N3 C4 sing Y N 39 +C OP3 P sing N N 40 +C OP3 HOP3 sing N N 41 +C P OP1 doub N N 42 +C P OP2 sing N N 43 +C P "O5'" sing N N 44 +C OP2 HOP2 sing N N 45 +C "O5'" "C5'" sing N N 46 +C "C5'" "C4'" sing N N 47 +C "C5'" "H5'" sing N N 48 +C "C5'" "H5''" sing N N 49 +C "C4'" "O4'" sing N N 50 +C "C4'" "C3'" sing N N 51 +C "C4'" "H4'" sing N N 52 +C "O4'" "C1'" sing N N 53 +C "C3'" "O3'" sing N N 54 +C "C3'" "C2'" sing N N 55 +C "C3'" "H3'" sing N N 56 +C "O3'" "HO3'" sing N N 57 +C "C2'" "O2'" sing N N 58 +C "C2'" "C1'" sing N N 59 +C "C2'" "H2'" sing N N 60 +C "O2'" "HO2'" sing N N 61 +C "C1'" N1 sing N N 62 +C "C1'" "H1'" sing N N 63 +C N1 C2 sing N N 64 +C N1 C6 sing N N 65 +C C2 O2 doub N N 66 +C C2 N3 sing N N 67 +C N3 C4 doub N N 68 +C C4 N4 sing N N 69 +C C4 C5 sing N N 70 +C N4 H41 sing N N 71 +C N4 H42 sing N N 72 +C C5 C6 doub N N 73 +C C5 H5 sing N N 74 +C C6 H6 sing N N 75 +G OP3 P sing N N 76 +G OP3 HOP3 sing N N 77 +G P OP1 doub N N 78 +G P OP2 sing N N 79 +G P "O5'" sing N N 80 +G OP2 HOP2 sing N N 81 +G "O5'" "C5'" sing N N 82 +G "C5'" "C4'" sing N N 83 +G "C5'" "H5'" sing N N 84 +G "C5'" "H5''" sing N N 85 +G "C4'" "O4'" sing N N 86 +G "C4'" "C3'" sing N N 87 +G "C4'" "H4'" sing N N 88 +G "O4'" "C1'" sing N N 89 +G "C3'" "O3'" sing N N 90 +G "C3'" "C2'" sing N N 91 +G "C3'" "H3'" sing N N 92 +G "O3'" "HO3'" sing N N 93 +G "C2'" "O2'" sing N N 94 +G "C2'" "C1'" sing N N 95 +G "C2'" "H2'" sing N N 96 +G "O2'" "HO2'" sing N N 97 +G "C1'" N9 sing N N 98 +G "C1'" "H1'" sing N N 99 +G N9 C8 sing Y N 100 +G N9 C4 sing Y N 101 +G C8 N7 doub Y N 102 +G C8 H8 sing N N 103 +G N7 C5 sing Y N 104 +G C5 C6 sing N N 105 +G C5 C4 doub Y N 106 +G C6 O6 doub N N 107 +G C6 N1 sing N N 108 +G N1 C2 sing N N 109 +G N1 H1 sing N N 110 +G C2 N2 sing N N 111 +G C2 N3 doub N N 112 +G N2 H21 sing N N 113 +G N2 H22 sing N N 114 +G N3 C4 sing N N 115 +HOH O H1 sing N N 116 +HOH O H2 sing N N 117 +U OP3 P sing N N 118 +U OP3 HOP3 sing N N 119 +U P OP1 doub N N 120 +U P OP2 sing N N 121 +U P "O5'" sing N N 122 +U OP2 HOP2 sing N N 123 +U "O5'" "C5'" sing N N 124 +U "C5'" "C4'" sing N N 125 +U "C5'" "H5'" sing N N 126 +U "C5'" "H5''" sing N N 127 +U "C4'" "O4'" sing N N 128 +U "C4'" "C3'" sing N N 129 +U "C4'" "H4'" sing N N 130 +U "O4'" "C1'" sing N N 131 +U "C3'" "O3'" sing N N 132 +U "C3'" "C2'" sing N N 133 +U "C3'" "H3'" sing N N 134 +U "O3'" "HO3'" sing N N 135 +U "C2'" "O2'" sing N N 136 +U "C2'" "C1'" sing N N 137 +U "C2'" "H2'" sing N N 138 +U "O2'" "HO2'" sing N N 139 +U "C1'" N1 sing N N 140 +U "C1'" "H1'" sing N N 141 +U N1 C2 sing N N 142 +U N1 C6 sing N N 143 +U C2 O2 doub N N 144 +U C2 N3 sing N N 145 +U N3 C4 sing N N 146 +U N3 H3 sing N N 147 +U C4 O4 doub N N 148 +U C4 C5 sing N N 149 +U C5 C6 doub N N 150 +U C5 H5 sing N N 151 +U C6 H6 sing N N 152 +# +loop_ +_ndb_struct_conf_na.entry_id +_ndb_struct_conf_na.feature +2Q1R 'double helix' +2Q1R 'a-form double helix' +2Q1R 'mismatched base pair' +# +loop_ +_ndb_struct_na_base_pair.model_number +_ndb_struct_na_base_pair.i_label_asym_id +_ndb_struct_na_base_pair.i_label_comp_id +_ndb_struct_na_base_pair.i_label_seq_id +_ndb_struct_na_base_pair.i_symmetry +_ndb_struct_na_base_pair.j_label_asym_id +_ndb_struct_na_base_pair.j_label_comp_id +_ndb_struct_na_base_pair.j_label_seq_id +_ndb_struct_na_base_pair.j_symmetry +_ndb_struct_na_base_pair.shear +_ndb_struct_na_base_pair.stretch +_ndb_struct_na_base_pair.stagger +_ndb_struct_na_base_pair.buckle +_ndb_struct_na_base_pair.propeller +_ndb_struct_na_base_pair.opening +_ndb_struct_na_base_pair.pair_number +_ndb_struct_na_base_pair.pair_name +_ndb_struct_na_base_pair.i_auth_asym_id +_ndb_struct_na_base_pair.i_auth_seq_id +_ndb_struct_na_base_pair.i_PDB_ins_code +_ndb_struct_na_base_pair.j_auth_asym_id +_ndb_struct_na_base_pair.j_auth_seq_id +_ndb_struct_na_base_pair.j_PDB_ins_code +_ndb_struct_na_base_pair.hbond_type_28 +_ndb_struct_na_base_pair.hbond_type_12 +1 A C 1 1_555 A G 12 2_755 0.159 -0.084 -0.045 9.147 -17.370 0.498 1 A_C1001:G1012_A A 1001 ? A 1012 ? 19 1 +1 A G 2 1_555 A C 11 2_755 -0.297 -0.153 0.005 -5.080 -18.047 0.947 2 A_G1002:C1011_A A 1002 ? A 1011 ? 19 1 +1 A C 3 1_555 A G 10 2_755 0.159 -0.138 0.211 -2.446 -14.750 -1.971 3 A_C1003:G1010_A A 1003 ? A 1010 ? 19 1 +1 A G 4 1_555 A A 9 2_755 -0.001 1.500 -0.292 3.264 -10.075 -17.795 4 A_G1004:A1009_A A 1004 ? A 1009 ? 8 ? +1 A A 5 1_555 A U 8 2_755 0.105 -0.027 0.125 1.036 -15.573 -5.152 5 A_A1005:U1008_A A 1005 ? A 1008 ? 20 1 +1 A A 6 1_555 A U 7 2_755 0.038 -0.078 0.049 2.264 -25.321 -1.661 6 A_A1006:U1007_A A 1006 ? A 1007 ? 20 1 +1 A U 7 1_555 A A 6 2_755 -0.038 -0.078 0.049 -2.264 -25.321 -1.661 7 A_U1007:A1006_A A 1007 ? A 1006 ? 20 1 +1 A U 8 1_555 A A 5 2_755 -0.105 -0.027 0.125 -1.036 -15.573 -5.152 8 A_U1008:A1005_A A 1008 ? A 1005 ? 20 1 +1 A A 9 1_555 A G 4 2_755 0.001 1.500 -0.292 -3.264 -10.075 -17.795 9 A_A1009:G1004_A A 1009 ? A 1004 ? 8 ? +1 A G 10 1_555 A C 3 2_755 -0.159 -0.138 0.211 2.446 -14.750 -1.971 10 A_G1010:C1003_A A 1010 ? A 1003 ? 19 1 +1 A C 11 1_555 A G 2 2_755 0.297 -0.153 0.005 5.080 -18.048 0.947 11 A_C1011:G1002_A A 1011 ? A 1002 ? 19 1 +1 A G 12 1_555 A C 1 2_755 -0.159 -0.084 -0.045 -9.147 -17.370 0.498 12 A_G1012:C1001_A A 1012 ? A 1001 ? 19 1 +# +loop_ +_ndb_struct_na_base_pair_step.model_number +_ndb_struct_na_base_pair_step.i_label_asym_id_1 +_ndb_struct_na_base_pair_step.i_label_comp_id_1 +_ndb_struct_na_base_pair_step.i_label_seq_id_1 +_ndb_struct_na_base_pair_step.i_symmetry_1 +_ndb_struct_na_base_pair_step.j_label_asym_id_1 +_ndb_struct_na_base_pair_step.j_label_comp_id_1 +_ndb_struct_na_base_pair_step.j_label_seq_id_1 +_ndb_struct_na_base_pair_step.j_symmetry_1 +_ndb_struct_na_base_pair_step.i_label_asym_id_2 +_ndb_struct_na_base_pair_step.i_label_comp_id_2 +_ndb_struct_na_base_pair_step.i_label_seq_id_2 +_ndb_struct_na_base_pair_step.i_symmetry_2 +_ndb_struct_na_base_pair_step.j_label_asym_id_2 +_ndb_struct_na_base_pair_step.j_label_comp_id_2 +_ndb_struct_na_base_pair_step.j_label_seq_id_2 +_ndb_struct_na_base_pair_step.j_symmetry_2 +_ndb_struct_na_base_pair_step.shift +_ndb_struct_na_base_pair_step.slide +_ndb_struct_na_base_pair_step.rise +_ndb_struct_na_base_pair_step.tilt +_ndb_struct_na_base_pair_step.roll +_ndb_struct_na_base_pair_step.twist +_ndb_struct_na_base_pair_step.x_displacement +_ndb_struct_na_base_pair_step.y_displacement +_ndb_struct_na_base_pair_step.helical_rise +_ndb_struct_na_base_pair_step.inclination +_ndb_struct_na_base_pair_step.tip +_ndb_struct_na_base_pair_step.helical_twist +_ndb_struct_na_base_pair_step.step_number +_ndb_struct_na_base_pair_step.step_name +_ndb_struct_na_base_pair_step.i_auth_asym_id_1 +_ndb_struct_na_base_pair_step.i_auth_seq_id_1 +_ndb_struct_na_base_pair_step.i_PDB_ins_code_1 +_ndb_struct_na_base_pair_step.j_auth_asym_id_1 +_ndb_struct_na_base_pair_step.j_auth_seq_id_1 +_ndb_struct_na_base_pair_step.j_PDB_ins_code_1 +_ndb_struct_na_base_pair_step.i_auth_asym_id_2 +_ndb_struct_na_base_pair_step.i_auth_seq_id_2 +_ndb_struct_na_base_pair_step.i_PDB_ins_code_2 +_ndb_struct_na_base_pair_step.j_auth_asym_id_2 +_ndb_struct_na_base_pair_step.j_auth_seq_id_2 +_ndb_struct_na_base_pair_step.j_PDB_ins_code_2 +1 A C 1 1_555 A G 12 2_755 A G 2 1_555 A C 11 2_755 -0.412 -1.599 3.432 -3.057 13.673 32.919 -4.516 0.245 2.611 22.880 5.116 +35.700 1 AA_C1001G1002:C1011G1012_AA A 1001 ? A 1012 ? A 1002 ? A 1011 ? +1 A G 2 1_555 A C 11 2_755 A C 3 1_555 A G 10 2_755 -0.414 -1.321 3.185 -2.099 3.102 35.278 -2.605 0.385 3.080 5.100 3.451 +35.470 2 AA_G1002C1003:G1010C1011_AA A 1002 ? A 1011 ? A 1003 ? A 1010 ? +1 A C 3 1_555 A G 10 2_755 A G 4 1_555 A A 9 2_755 -0.988 -1.394 3.112 2.281 10.910 26.028 -5.024 2.477 2.262 22.931 -4.795 +28.276 3 AA_C1003G1004:A1009G1010_AA A 1003 ? A 1010 ? A 1004 ? A 1009 ? +1 A G 4 1_555 A A 9 2_755 A A 5 1_555 A U 8 2_755 0.453 -1.625 3.239 -3.315 13.227 29.760 -4.915 -1.313 2.269 24.218 6.070 +32.671 4 AA_G1004A1005:U1008A1009_AA A 1004 ? A 1009 ? A 1005 ? A 1008 ? +1 A A 5 1_555 A U 8 2_755 A A 6 1_555 A U 7 2_755 0.187 -0.908 3.179 1.871 7.895 35.626 -2.481 -0.053 2.924 12.702 -3.010 +36.509 5 AA_A1005A1006:U1007U1008_AA A 1005 ? A 1008 ? A 1006 ? A 1007 ? +1 A A 6 1_555 A U 7 2_755 A U 7 1_555 A A 6 2_755 0.000 -1.114 3.357 0.000 10.373 31.494 -3.660 0.000 2.857 18.494 0.000 +33.117 6 AA_A1006U1007:A1006U1007_AA A 1006 ? A 1007 ? A 1007 ? A 1006 ? +1 A U 7 1_555 A A 6 2_755 A U 8 1_555 A A 5 2_755 -0.187 -0.908 3.179 -1.871 7.895 35.626 -2.481 0.053 2.924 12.702 3.010 +36.509 7 AA_U1007U1008:A1005A1006_AA A 1007 ? A 1006 ? A 1008 ? A 1005 ? +1 A U 8 1_555 A A 5 2_755 A A 9 1_555 A G 4 2_755 -0.453 -1.625 3.239 3.315 13.227 29.760 -4.915 1.313 2.269 24.218 -6.070 +32.671 8 AA_U1008A1009:G1004A1005_AA A 1008 ? A 1005 ? A 1009 ? A 1004 ? +1 A A 9 1_555 A G 4 2_755 A G 10 1_555 A C 3 2_755 0.988 -1.394 3.112 -2.281 10.910 26.028 -5.024 -2.477 2.262 22.931 4.795 +28.276 9 AA_A1009G1010:C1003G1004_AA A 1009 ? A 1004 ? A 1010 ? A 1003 ? +1 A G 10 1_555 A C 3 2_755 A C 11 1_555 A G 2 2_755 0.414 -1.321 3.185 2.098 3.102 35.278 -2.605 -0.385 3.080 5.100 -3.450 +35.470 10 AA_G1010C1011:G1002C1003_AA A 1010 ? A 1003 ? A 1011 ? A 1002 ? +1 A C 11 1_555 A G 2 2_755 A G 12 1_555 A C 1 2_755 0.412 -1.599 3.432 3.057 13.673 32.919 -4.516 -0.245 2.611 22.880 -5.116 +35.700 11 AA_C1011G1012:C1001G1002_AA A 1011 ? A 1002 ? A 1012 ? A 1001 ? +# +_pdbx_initial_refinement_model.accession_code ? +_pdbx_initial_refinement_model.id 1 +_pdbx_initial_refinement_model.entity_id_list ? +_pdbx_initial_refinement_model.type 'experimental model' +_pdbx_initial_refinement_model.source_name Other +_pdbx_initial_refinement_model.details 'A native A-RNA' +# +_atom_sites.entry_id 2Q1R +_atom_sites.fract_transf_matrix[1][1] 0.024190 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.019814 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.028665 +_atom_sites.fract_transf_matrix[2][3] 0.000000 +_atom_sites.fract_transf_matrix[3][1] 0.000000 +_atom_sites.fract_transf_matrix[3][2] 0.000000 +_atom_sites.fract_transf_matrix[3][3] 0.040246 +_atom_sites.fract_transf_vector[1] 0.00000 +_atom_sites.fract_transf_vector[2] 0.00000 +_atom_sites.fract_transf_vector[3] 0.00000 +# +loop_ +_atom_type.symbol +C +MG +N +O +P +# +loop_ +_atom_site.group_PDB +_atom_site.id +_atom_site.type_symbol +_atom_site.label_atom_id +_atom_site.label_alt_id +_atom_site.label_comp_id +_atom_site.label_asym_id +_atom_site.label_entity_id +_atom_site.label_seq_id +_atom_site.pdbx_PDB_ins_code +_atom_site.Cartn_x +_atom_site.Cartn_y +_atom_site.Cartn_z +_atom_site.occupancy +_atom_site.B_iso_or_equiv +_atom_site.pdbx_formal_charge +_atom_site.auth_seq_id +_atom_site.auth_comp_id +_atom_site.auth_asym_id +_atom_site.auth_atom_id +_atom_site.pdbx_PDB_model_num +ATOM 1 O "O5'" . C A 1 1 ? 38.508 -2.687 13.468 1.00 21.59 ? 1001 C A "O5'" 1 +ATOM 2 C "C5'" . C A 1 1 ? 38.857 -3.966 14.001 1.00 17.03 ? 1001 C A "C5'" 1 +ATOM 3 C "C4'" . C A 1 1 ? 37.816 -5.037 13.787 1.00 14.79 ? 1001 C A "C4'" 1 +ATOM 4 O "O4'" . C A 1 1 ? 36.512 -4.599 14.281 1.00 12.73 ? 1001 C A "O4'" 1 +ATOM 5 C "C3'" . C A 1 1 ? 37.567 -5.261 12.285 1.00 13.23 ? 1001 C A "C3'" 1 +ATOM 6 O "O3'" . C A 1 1 ? 38.620 -6.057 11.752 1.00 14.75 ? 1001 C A "O3'" 1 +ATOM 7 C "C2'" . C A 1 1 ? 36.201 -5.931 12.383 1.00 12.36 ? 1001 C A "C2'" 1 +ATOM 8 O "O2'" . C A 1 1 ? 36.397 -7.236 12.941 1.00 13.94 ? 1001 C A "O2'" 1 +ATOM 9 C "C1'" . C A 1 1 ? 35.512 -5.041 13.369 1.00 11.54 ? 1001 C A "C1'" 1 +ATOM 10 N N1 . C A 1 1 ? 34.812 -3.893 12.778 1.00 11.30 ? 1001 C A N1 1 +ATOM 11 C C2 . C A 1 1 ? 33.598 -4.166 12.125 1.00 11.03 ? 1001 C A C2 1 +ATOM 12 O O2 . C A 1 1 ? 33.211 -5.348 12.076 1.00 11.94 ? 1001 C A O2 1 +ATOM 13 N N3 . C A 1 1 ? 32.860 -3.143 11.630 1.00 11.04 ? 1001 C A N3 1 +ATOM 14 C C4 . C A 1 1 ? 33.332 -1.885 11.703 1.00 10.95 ? 1001 C A C4 1 +ATOM 15 N N4 . C A 1 1 ? 32.572 -0.917 11.150 1.00 11.73 ? 1001 C A N4 1 +ATOM 16 C C5 . C A 1 1 ? 34.600 -1.592 12.261 1.00 11.83 ? 1001 C A C5 1 +ATOM 17 C C6 . C A 1 1 ? 35.285 -2.621 12.832 1.00 11.80 ? 1001 C A C6 1 +ATOM 18 P P . G A 1 2 ? 38.962 -5.991 10.206 1.00 14.40 ? 1002 G A P 1 +ATOM 19 O OP1 . G A 1 2 ? 40.260 -6.716 10.093 1.00 17.64 ? 1002 G A OP1 1 +ATOM 20 O OP2 . G A 1 2 ? 38.939 -4.610 9.645 1.00 14.84 ? 1002 G A OP2 1 +ATOM 21 O "O5'" . G A 1 2 ? 37.741 -6.730 9.525 1.00 13.71 ? 1002 G A "O5'" 1 +ATOM 22 C "C5'" . G A 1 2 ? 37.477 -8.122 9.716 1.00 14.56 ? 1002 G A "C5'" 1 +ATOM 23 C "C4'" . G A 1 2 ? 36.257 -8.553 8.932 1.00 13.93 ? 1002 G A "C4'" 1 +ATOM 24 O "O4'" . G A 1 2 ? 35.123 -7.791 9.468 1.00 14.21 ? 1002 G A "O4'" 1 +ATOM 25 C "C3'" . G A 1 2 ? 36.290 -8.097 7.469 1.00 14.93 ? 1002 G A "C3'" 1 +ATOM 26 O "O3'" . G A 1 2 ? 36.974 -9.077 6.686 1.00 13.85 ? 1002 G A "O3'" 1 +ATOM 27 C "C2'" . G A 1 2 ? 34.788 -8.123 7.142 1.00 13.31 ? 1002 G A "C2'" 1 +ATOM 28 O "O2'" . G A 1 2 ? 34.329 -9.459 7.070 1.00 17.44 ? 1002 G A "O2'" 1 +ATOM 29 C "C1'" . G A 1 2 ? 34.332 -7.450 8.356 1.00 13.57 ? 1002 G A "C1'" 1 +ATOM 30 N N9 . G A 1 2 ? 34.191 -6.016 8.351 1.00 12.05 ? 1002 G A N9 1 +ATOM 31 C C8 . G A 1 2 ? 34.985 -5.094 8.975 1.00 12.21 ? 1002 G A C8 1 +ATOM 32 N N7 . G A 1 2 ? 34.566 -3.880 8.819 1.00 12.16 ? 1002 G A N7 1 +ATOM 33 C C5 . G A 1 2 ? 33.421 -3.990 8.005 1.00 11.04 ? 1002 G A C5 1 +ATOM 34 C C6 . G A 1 2 ? 32.536 -3.007 7.499 1.00 10.39 ? 1002 G A C6 1 +ATOM 35 O O6 . G A 1 2 ? 32.512 -1.785 7.731 1.00 10.96 ? 1002 G A O6 1 +ATOM 36 N N1 . G A 1 2 ? 31.537 -3.572 6.683 1.00 10.86 ? 1002 G A N1 1 +ATOM 37 C C2 . G A 1 2 ? 31.416 -4.907 6.456 1.00 11.01 ? 1002 G A C2 1 +ATOM 38 N N2 . G A 1 2 ? 30.421 -5.257 5.625 1.00 11.87 ? 1002 G A N2 1 +ATOM 39 N N3 . G A 1 2 ? 32.210 -5.851 6.939 1.00 11.96 ? 1002 G A N3 1 +ATOM 40 C C4 . G A 1 2 ? 33.195 -5.304 7.708 1.00 10.98 ? 1002 G A C4 1 +ATOM 41 P P . C A 1 3 ? 37.710 -8.575 5.360 1.00 14.23 ? 1003 C A P 1 +ATOM 42 O OP1 . C A 1 3 ? 38.468 -9.751 4.898 1.00 16.65 ? 1003 C A OP1 1 +ATOM 43 O OP2 . C A 1 3 ? 38.373 -7.277 5.571 1.00 14.22 ? 1003 C A OP2 1 +ATOM 44 O "O5'" . C A 1 3 ? 36.493 -8.252 4.355 1.00 12.90 ? 1003 C A "O5'" 1 +ATOM 45 C "C5'" . C A 1 3 ? 35.632 -9.305 3.908 1.00 13.70 ? 1003 C A "C5'" 1 +ATOM 46 C "C4'" . C A 1 3 ? 34.571 -8.741 3.039 1.00 11.89 ? 1003 C A "C4'" 1 +ATOM 47 O "O4'" . C A 1 3 ? 33.711 -7.872 3.842 1.00 11.77 ? 1003 C A "O4'" 1 +ATOM 48 C "C3'" . C A 1 3 ? 34.967 -7.799 1.897 1.00 11.52 ? 1003 C A "C3'" 1 +ATOM 49 O "O3'" . C A 1 3 ? 35.441 -8.596 0.782 1.00 11.77 ? 1003 C A "O3'" 1 +ATOM 50 C "C2'" . C A 1 3 ? 33.653 -7.105 1.603 1.00 10.77 ? 1003 C A "C2'" 1 +ATOM 51 O "O2'" . C A 1 3 ? 32.694 -7.970 0.982 1.00 11.49 ? 1003 C A "O2'" 1 +ATOM 52 C "C1'" . C A 1 3 ? 33.169 -6.818 3.015 1.00 10.92 ? 1003 C A "C1'" 1 +ATOM 53 N N1 . C A 1 3 ? 33.628 -5.543 3.571 1.00 10.07 ? 1003 C A N1 1 +ATOM 54 C C2 . C A 1 3 ? 32.908 -4.384 3.228 1.00 9.23 ? 1003 C A C2 1 +ATOM 55 O O2 . C A 1 3 ? 31.965 -4.495 2.438 1.00 10.06 ? 1003 C A O2 1 +ATOM 56 N N3 . C A 1 3 ? 33.236 -3.218 3.801 1.00 8.95 ? 1003 C A N3 1 +ATOM 57 C C4 . C A 1 3 ? 34.333 -3.126 4.579 1.00 9.40 ? 1003 C A C4 1 +ATOM 58 N N4 . C A 1 3 ? 34.605 -1.948 5.114 1.00 10.30 ? 1003 C A N4 1 +ATOM 59 C C5 . C A 1 3 ? 35.139 -4.281 4.863 1.00 10.09 ? 1003 C A C5 1 +ATOM 60 C C6 . C A 1 3 ? 34.761 -5.461 4.342 1.00 10.66 ? 1003 C A C6 1 +ATOM 61 P P . G A 1 4 ? 36.867 -8.261 0.101 1.00 12.86 ? 1004 G A P 1 +ATOM 62 O OP1 . G A 1 4 ? 37.373 -9.492 -0.505 1.00 16.56 ? 1004 G A OP1 1 +ATOM 63 O OP2 . G A 1 4 ? 37.693 -7.478 0.983 1.00 14.25 ? 1004 G A OP2 1 +ATOM 64 O "O5'" . G A 1 4 ? 36.538 -7.223 -1.093 1.00 12.23 ? 1004 G A "O5'" 1 +ATOM 65 C "C5'" . G A 1 4 ? 35.731 -7.776 -2.216 1.00 12.64 ? 1004 G A "C5'" 1 +ATOM 66 C "C4'" . G A 1 4 ? 34.822 -6.732 -2.758 1.00 11.01 ? 1004 G A "C4'" 1 +ATOM 67 O "O4'" . G A 1 4 ? 33.937 -6.316 -1.676 1.00 11.70 ? 1004 G A "O4'" 1 +ATOM 68 C "C3'" . G A 1 4 ? 35.411 -5.392 -3.196 1.00 10.75 ? 1004 G A "C3'" 1 +ATOM 69 O "O3'" . G A 1 4 ? 36.013 -5.567 -4.471 1.00 11.94 ? 1004 G A "O3'" 1 +ATOM 70 C "C2'" . G A 1 4 ? 34.144 -4.545 -3.203 1.00 10.49 ? 1004 G A "C2'" 1 +ATOM 71 O "O2'" . G A 1 4 ? 33.304 -4.997 -4.250 1.00 12.54 ? 1004 G A "O2'" 1 +ATOM 72 C "C1'" . G A 1 4 ? 33.568 -4.965 -1.851 1.00 10.38 ? 1004 G A "C1'" 1 +ATOM 73 N N9 . G A 1 4 ? 34.124 -4.140 -0.764 1.00 9.93 ? 1004 G A N9 1 +ATOM 74 C C8 . G A 1 4 ? 35.140 -4.408 0.114 1.00 9.86 ? 1004 G A C8 1 +ATOM 75 N N7 . G A 1 4 ? 35.370 -3.422 0.943 1.00 9.33 ? 1004 G A N7 1 +ATOM 76 C C5 . G A 1 4 ? 34.468 -2.443 0.576 1.00 8.69 ? 1004 G A C5 1 +ATOM 77 C C6 . G A 1 4 ? 34.248 -1.122 1.033 1.00 8.65 ? 1004 G A C6 1 +ATOM 78 O O6 . G A 1 4 ? 34.805 -0.559 1.989 1.00 8.60 ? 1004 G A O6 1 +ATOM 79 N N1 . G A 1 4 ? 33.256 -0.448 0.306 1.00 9.60 ? 1004 G A N1 1 +ATOM 80 C C2 . G A 1 4 ? 32.560 -0.976 -0.753 1.00 9.43 ? 1004 G A C2 1 +ATOM 81 N N2 . G A 1 4 ? 31.661 -0.185 -1.377 1.00 11.70 ? 1004 G A N2 1 +ATOM 82 N N3 . G A 1 4 ? 32.768 -2.216 -1.186 1.00 9.91 ? 1004 G A N3 1 +ATOM 83 C C4 . G A 1 4 ? 33.718 -2.861 -0.493 1.00 9.56 ? 1004 G A C4 1 +ATOM 84 P P . A A 1 5 ? 37.110 -4.521 -4.974 1.00 13.55 ? 1005 A A P 1 +ATOM 85 O OP1 . A A 1 5 ? 37.499 -4.996 -6.338 1.00 18.73 ? 1005 A A OP1 1 +ATOM 86 O OP2 . A A 1 5 ? 38.179 -4.373 -3.939 1.00 16.57 ? 1005 A A OP2 1 +ATOM 87 O "O5'" . A A 1 5 ? 36.366 -3.127 -5.058 1.00 12.46 ? 1005 A A "O5'" 1 +ATOM 88 C "C5'" . A A 1 5 ? 35.323 -2.888 -6.064 1.00 13.33 ? 1005 A A "C5'" 1 +ATOM 89 C "C4'" . A A 1 5 ? 34.770 -1.487 -5.899 1.00 12.40 ? 1005 A A "C4'" 1 +ATOM 90 O "O4'" . A A 1 5 ? 34.268 -1.257 -4.547 1.00 12.35 ? 1005 A A "O4'" 1 +ATOM 91 C "C3'" . A A 1 5 ? 35.849 -0.391 -6.031 1.00 12.31 ? 1005 A A "C3'" 1 +ATOM 92 O "O3'" . A A 1 5 ? 36.169 -0.227 -7.401 1.00 14.86 ? 1005 A A "O3'" 1 +ATOM 93 C "C2'" . A A 1 5 ? 35.135 0.777 -5.394 1.00 12.26 ? 1005 A A "C2'" 1 +ATOM 94 O "O2'" . A A 1 5 ? 34.147 1.257 -6.292 1.00 15.26 ? 1005 A A "O2'" 1 +ATOM 95 C "C1'" . A A 1 5 ? 34.459 0.126 -4.204 1.00 11.71 ? 1005 A A "C1'" 1 +ATOM 96 N N9 . A A 1 5 ? 35.256 0.143 -2.975 1.00 10.54 ? 1005 A A N9 1 +ATOM 97 C C8 . A A 1 5 ? 35.969 -0.868 -2.401 1.00 11.28 ? 1005 A A C8 1 +ATOM 98 N N7 . A A 1 5 ? 36.551 -0.502 -1.289 1.00 10.84 ? 1005 A A N7 1 +ATOM 99 C C5 . A A 1 5 ? 36.229 0.822 -1.091 1.00 10.26 ? 1005 A A C5 1 +ATOM 100 C C6 . A A 1 5 ? 36.517 1.762 -0.088 1.00 10.06 ? 1005 A A C6 1 +ATOM 101 N N6 . A A 1 5 ? 37.239 1.462 0.997 1.00 10.89 ? 1005 A A N6 1 +ATOM 102 N N1 . A A 1 5 ? 36.033 3.015 -0.235 1.00 11.25 ? 1005 A A N1 1 +ATOM 103 C C2 . A A 1 5 ? 35.261 3.313 -1.302 1.00 10.93 ? 1005 A A C2 1 +ATOM 104 N N3 . A A 1 5 ? 34.920 2.489 -2.292 1.00 11.42 ? 1005 A A N3 1 +ATOM 105 C C4 . A A 1 5 ? 35.392 1.237 -2.156 1.00 10.02 ? 1005 A A C4 1 +ATOM 106 P P . A A 1 6 ? 37.659 0.170 -7.854 1.00 15.80 ? 1006 A A P 1 +ATOM 107 O OP1 . A A 1 6 ? 37.665 -0.021 -9.317 1.00 21.12 ? 1006 A A OP1 1 +ATOM 108 O OP2 . A A 1 6 ? 38.665 -0.480 -6.982 1.00 19.37 ? 1006 A A OP2 1 +ATOM 109 O "O5'" . A A 1 6 ? 37.678 1.734 -7.520 1.00 15.36 ? 1006 A A "O5'" 1 +ATOM 110 C "C5'" . A A 1 6 ? 36.758 2.676 -8.190 1.00 17.62 ? 1006 A A "C5'" 1 +ATOM 111 C "C4'" . A A 1 6 ? 36.904 3.969 -7.449 1.00 15.60 ? 1006 A A "C4'" 1 +ATOM 112 O "O4'" . A A 1 6 ? 36.372 3.782 -6.088 1.00 14.56 ? 1006 A A "O4'" 1 +ATOM 113 C "C3'" . A A 1 6 ? 38.318 4.507 -7.208 1.00 14.84 ? 1006 A A "C3'" 1 +ATOM 114 O "O3'" . A A 1 6 ? 38.772 5.181 -8.407 1.00 15.07 ? 1006 A A "O3'" 1 +ATOM 115 C "C2'" . A A 1 6 ? 38.079 5.463 -6.051 1.00 13.81 ? 1006 A A "C2'" 1 +ATOM 116 O "O2'" . A A 1 6 ? 37.399 6.650 -6.392 1.00 15.78 ? 1006 A A "O2'" 1 +ATOM 117 C "C1'" . A A 1 6 ? 37.110 4.625 -5.217 1.00 14.17 ? 1006 A A "C1'" 1 +ATOM 118 N N9 . A A 1 6 ? 37.824 3.780 -4.258 1.00 12.82 ? 1006 A A N9 1 +ATOM 119 C C8 . A A 1 6 ? 38.243 2.479 -4.414 1.00 13.25 ? 1006 A A C8 1 +ATOM 120 N N7 . A A 1 6 ? 38.828 1.990 -3.356 1.00 12.47 ? 1006 A A N7 1 +ATOM 121 C C5 . A A 1 6 ? 38.841 3.027 -2.429 1.00 11.86 ? 1006 A A C5 1 +ATOM 122 C C6 . A A 1 6 ? 39.364 3.129 -1.128 1.00 12.29 ? 1006 A A C6 1 +ATOM 123 N N6 . A A 1 6 ? 39.937 2.144 -0.449 1.00 13.55 ? 1006 A A N6 1 +ATOM 124 N N1 . A A 1 6 ? 39.212 4.331 -0.501 1.00 13.34 ? 1006 A A N1 1 +ATOM 125 C C2 . A A 1 6 ? 38.590 5.316 -1.158 1.00 14.54 ? 1006 A A C2 1 +ATOM 126 N N3 . A A 1 6 ? 38.081 5.331 -2.405 1.00 13.30 ? 1006 A A N3 1 +ATOM 127 C C4 . A A 1 6 ? 38.243 4.147 -2.986 1.00 12.06 ? 1006 A A C4 1 +ATOM 128 P P . U A 1 7 ? 40.346 5.267 -8.700 1.00 14.72 ? 1007 U A P 1 +ATOM 129 O OP1 . U A 1 7 ? 40.501 5.784 -10.044 1.00 18.86 ? 1007 U A OP1 1 +ATOM 130 O OP2 . U A 1 7 ? 41.052 4.031 -8.301 1.00 18.90 ? 1007 U A OP2 1 +ATOM 131 O "O5'" . U A 1 7 ? 40.923 6.298 -7.617 1.00 14.26 ? 1007 U A "O5'" 1 +ATOM 132 C "C5'" . U A 1 7 ? 40.478 7.666 -7.637 1.00 14.63 ? 1007 U A "C5'" 1 +ATOM 133 C "C4'" . U A 1 7 ? 40.940 8.372 -6.363 1.00 13.80 ? 1007 U A "C4'" 1 +ATOM 134 O "O4'" . U A 1 7 ? 40.352 7.673 -5.200 1.00 14.27 ? 1007 U A "O4'" 1 +ATOM 135 C "C3'" . U A 1 7 ? 42.449 8.265 -6.061 1.00 12.44 ? 1007 U A "C3'" 1 +ATOM 136 O "O3'" . U A 1 7 ? 43.132 9.263 -6.861 1.00 14.99 ? 1007 U A "O3'" 1 +ATOM 137 C "C2'" . U A 1 7 ? 42.434 8.519 -4.575 1.00 13.45 ? 1007 U A "C2'" 1 +ATOM 138 O "O2'" . U A 1 7 ? 42.156 9.908 -4.380 1.00 15.44 ? 1007 U A "O2'" 1 +ATOM 139 C "C1'" . U A 1 7 ? 41.265 7.672 -4.103 1.00 14.53 ? 1007 U A "C1'" 1 +ATOM 140 N N1 . U A 1 7 ? 41.594 6.256 -3.749 1.00 13.64 ? 1007 U A N1 1 +ATOM 141 C C2 . U A 1 7 ? 42.084 6.077 -2.473 1.00 13.20 ? 1007 U A C2 1 +ATOM 142 O O2 . U A 1 7 ? 42.293 7.036 -1.751 1.00 15.05 ? 1007 U A O2 1 +ATOM 143 N N3 . U A 1 7 ? 42.363 4.768 -2.109 1.00 12.33 ? 1007 U A N3 1 +ATOM 144 C C4 . U A 1 7 ? 42.237 3.667 -2.924 1.00 12.83 ? 1007 U A C4 1 +ATOM 145 O O4 . U A 1 7 ? 42.480 2.542 -2.471 1.00 12.84 ? 1007 U A O4 1 +ATOM 146 C C5 . U A 1 7 ? 41.777 3.944 -4.238 1.00 13.01 ? 1007 U A C5 1 +ATOM 147 C C6 . U A 1 7 ? 41.530 5.205 -4.629 1.00 12.67 ? 1007 U A C6 1 +ATOM 148 P P . U A 1 8 ? 44.658 9.037 -7.251 1.00 15.51 ? 1008 U A P 1 +ATOM 149 O OP1 . U A 1 8 ? 44.991 10.175 -8.136 1.00 18.52 ? 1008 U A OP1 1 +ATOM 150 O OP2 . U A 1 8 ? 44.907 7.656 -7.682 1.00 18.39 ? 1008 U A OP2 1 +ATOM 151 O "O5'" . U A 1 8 ? 45.430 9.225 -5.853 1.00 15.63 ? 1008 U A "O5'" 1 +ATOM 152 C "C5'" . U A 1 8 ? 45.456 10.486 -5.147 1.00 17.46 ? 1008 U A "C5'" 1 +ATOM 153 C "C4'" . U A 1 8 ? 46.172 10.409 -3.799 1.00 17.35 ? 1008 U A "C4'" 1 +ATOM 154 O "O4'" . U A 1 8 ? 45.372 9.495 -2.967 1.00 15.53 ? 1008 U A "O4'" 1 +ATOM 155 C "C3'" . U A 1 8 ? 47.512 9.666 -3.870 1.00 17.00 ? 1008 U A "C3'" 1 +ATOM 156 O "O3'" . U A 1 8 ? 48.515 10.571 -4.248 1.00 20.94 ? 1008 U A "O3'" 1 +ATOM 157 C "C2'" . U A 1 8 ? 47.682 9.252 -2.401 1.00 17.27 ? 1008 U A "C2'" 1 +ATOM 158 O "O2'" . U A 1 8 ? 47.966 10.395 -1.599 1.00 20.67 ? 1008 U A "O2'" 1 +ATOM 159 C "C1'" . U A 1 8 ? 46.272 8.735 -2.163 1.00 14.92 ? 1008 U A "C1'" 1 +ATOM 160 N N1 . U A 1 8 ? 46.039 7.304 -2.475 1.00 12.28 ? 1008 U A N1 1 +ATOM 161 C C2 . U A 1 8 ? 46.359 6.378 -1.483 1.00 12.13 ? 1008 U A C2 1 +ATOM 162 O O2 . U A 1 8 ? 46.826 6.689 -0.388 1.00 15.41 ? 1008 U A O2 1 +ATOM 163 N N3 . U A 1 8 ? 46.083 5.079 -1.761 1.00 11.42 ? 1008 U A N3 1 +ATOM 164 C C4 . U A 1 8 ? 45.604 4.613 -2.994 1.00 11.25 ? 1008 U A C4 1 +ATOM 165 O O4 . U A 1 8 ? 45.385 3.403 -3.106 1.00 11.63 ? 1008 U A O4 1 +ATOM 166 C C5 . U A 1 8 ? 45.330 5.612 -3.981 1.00 11.82 ? 1008 U A C5 1 +ATOM 167 C C6 . U A 1 8 ? 45.581 6.907 -3.715 1.00 12.91 ? 1008 U A C6 1 +ATOM 168 P P . A A 1 9 ? 49.629 10.142 -5.276 1.00 23.55 ? 1009 A A P 1 +ATOM 169 O OP1 . A A 1 9 ? 50.306 11.366 -5.763 1.00 32.79 ? 1009 A A OP1 1 +ATOM 170 O OP2 . A A 1 9 ? 49.165 9.208 -6.319 1.00 27.33 ? 1009 A A OP2 1 +ATOM 171 O "O5'" . A A 1 9 ? 50.645 9.232 -4.403 1.00 18.18 ? 1009 A A "O5'" 1 +ATOM 172 C "C5'" . A A 1 9 ? 51.548 9.974 -3.549 1.00 20.85 ? 1009 A A "C5'" 1 +ATOM 173 C "C4'" . A A 1 9 ? 52.084 9.004 -2.535 1.00 15.46 ? 1009 A A "C4'" 1 +ATOM 174 O "O4'" . A A 1 9 ? 50.970 8.479 -1.776 1.00 15.07 ? 1009 A A "O4'" 1 +ATOM 175 C "C3'" . A A 1 9 ? 52.727 7.724 -3.080 1.00 13.59 ? 1009 A A "C3'" 1 +ATOM 176 O "O3'" . A A 1 9 ? 54.031 7.989 -3.584 1.00 12.70 ? 1009 A A "O3'" 1 +ATOM 177 C "C2'" . A A 1 9 ? 52.712 6.923 -1.762 1.00 11.40 ? 1009 A A "C2'" 1 +ATOM 178 O "O2'" . A A 1 9 ? 53.639 7.473 -0.848 1.00 13.01 ? 1009 A A "O2'" 1 +ATOM 179 C "C1'" . A A 1 9 ? 51.256 7.210 -1.221 1.00 13.05 ? 1009 A A "C1'" 1 +ATOM 180 N N9 . A A 1 9 ? 50.369 6.201 -1.881 1.00 11.91 ? 1009 A A N9 1 +ATOM 181 C C8 . A A 1 9 ? 49.682 6.238 -3.048 1.00 12.32 ? 1009 A A C8 1 +ATOM 182 N N7 . A A 1 9 ? 49.082 5.091 -3.311 1.00 10.70 ? 1009 A A N7 1 +ATOM 183 C C5 . A A 1 9 ? 49.421 4.255 -2.247 1.00 9.71 ? 1009 A A C5 1 +ATOM 184 C C6 . A A 1 9 ? 49.160 2.903 -2.012 1.00 9.01 ? 1009 A A C6 1 +ATOM 185 N N6 . A A 1 9 ? 48.364 2.159 -2.757 1.00 9.09 ? 1009 A A N6 1 +ATOM 186 N N1 . A A 1 9 ? 49.680 2.391 -0.864 1.00 9.44 ? 1009 A A N1 1 +ATOM 187 C C2 . A A 1 9 ? 50.454 3.156 -0.122 1.00 10.53 ? 1009 A A C2 1 +ATOM 188 N N3 . A A 1 9 ? 50.786 4.419 -0.254 1.00 11.93 ? 1009 A A N3 1 +ATOM 189 C C4 . A A 1 9 ? 50.253 4.921 -1.369 1.00 10.49 ? 1009 A A C4 1 +ATOM 190 P P . G A 1 10 ? 54.773 6.958 -4.564 1.00 14.11 ? 1010 G A P 1 +ATOM 191 O OP1 . G A 1 10 ? 56.091 7.575 -4.889 1.00 17.09 ? 1010 G A OP1 1 +ATOM 192 O OP2 . G A 1 10 ? 53.918 6.445 -5.655 1.00 18.52 ? 1010 G A OP2 1 +ATOM 193 O "O5'" . G A 1 10 ? 54.998 5.679 -3.661 1.00 12.53 ? 1010 G A "O5'" 1 +ATOM 194 C "C5'" . G A 1 10 ? 55.858 5.744 -2.492 1.00 13.04 ? 1010 G A "C5'" 1 +ATOM 195 C "C4'" . G A 1 10 ? 55.761 4.402 -1.804 1.00 12.48 ? 1010 G A "C4'" 1 +ATOM 196 O "O4'" . G A 1 10 ? 54.403 4.088 -1.435 1.00 11.90 ? 1010 G A "O4'" 1 +ATOM 197 C "C3'" . G A 1 10 ? 56.179 3.198 -2.633 1.00 12.89 ? 1010 G A "C3'" 1 +ATOM 198 O "O3'" . G A 1 10 ? 57.620 3.108 -2.611 1.00 14.76 ? 1010 G A "O3'" 1 +ATOM 199 C "C2'" . G A 1 10 ? 55.544 2.060 -1.789 1.00 13.32 ? 1010 G A "C2'" 1 +ATOM 200 O "O2'" . G A 1 10 ? 56.247 1.848 -0.556 1.00 14.66 ? 1010 G A "O2'" 1 +ATOM 201 C "C1'" . G A 1 10 ? 54.198 2.697 -1.489 1.00 11.24 ? 1010 G A "C1'" 1 +ATOM 202 N N9 . G A 1 10 ? 53.196 2.382 -2.458 1.00 10.22 ? 1010 G A N9 1 +ATOM 203 C C8 . G A 1 10 ? 52.687 3.173 -3.461 1.00 10.87 ? 1010 G A C8 1 +ATOM 204 N N7 . G A 1 10 ? 51.758 2.602 -4.176 1.00 10.29 ? 1010 G A N7 1 +ATOM 205 C C5 . G A 1 10 ? 51.666 1.307 -3.626 1.00 9.61 ? 1010 G A C5 1 +ATOM 206 C C6 . G A 1 10 ? 50.841 0.229 -3.997 1.00 9.40 ? 1010 G A C6 1 +ATOM 207 O O6 . G A 1 10 ? 49.965 0.179 -4.864 1.00 10.30 ? 1010 G A O6 1 +ATOM 208 N N1 . G A 1 10 ? 51.057 -0.905 -3.208 1.00 9.70 ? 1010 G A N1 1 +ATOM 209 C C2 . G A 1 10 ? 51.976 -0.944 -2.173 1.00 9.19 ? 1010 G A C2 1 +ATOM 210 N N2 . G A 1 10 ? 52.094 -2.101 -1.529 1.00 10.42 ? 1010 G A N2 1 +ATOM 211 N N3 . G A 1 10 ? 52.731 0.090 -1.804 1.00 10.33 ? 1010 G A N3 1 +ATOM 212 C C4 . G A 1 10 ? 52.539 1.169 -2.588 1.00 10.19 ? 1010 G A C4 1 +ATOM 213 P P . C A 1 11 ? 58.362 2.522 -3.890 1.00 17.13 ? 1011 C A P 1 +ATOM 214 O OP1 . C A 1 11 ? 59.826 2.717 -3.578 1.00 23.12 ? 1011 C A OP1 1 +ATOM 215 O OP2 . C A 1 11 ? 57.808 3.029 -5.131 1.00 19.07 ? 1011 C A OP2 1 +ATOM 216 O "O5'" . C A 1 11 ? 58.065 0.965 -3.840 1.00 16.89 ? 1011 C A "O5'" 1 +ATOM 217 C "C5'" . C A 1 11 ? 58.581 0.213 -2.708 1.00 20.61 ? 1011 C A "C5'" 1 +ATOM 218 C "C4'" . C A 1 11 ? 57.894 -1.144 -2.684 1.00 17.19 ? 1011 C A "C4'" 1 +ATOM 219 O "O4'" . C A 1 11 ? 56.473 -0.944 -2.555 1.00 16.47 ? 1011 C A "O4'" 1 +ATOM 220 C "C3'" . C A 1 11 ? 57.977 -1.997 -3.954 1.00 16.23 ? 1011 C A "C3'" 1 +ATOM 221 O "O3'" . C A 1 11 ? 59.220 -2.688 -3.898 1.00 18.54 ? 1011 C A "O3'" 1 +ATOM 222 C "C2'" . C A 1 11 ? 56.804 -2.957 -3.728 1.00 15.18 ? 1011 C A "C2'" 1 +ATOM 223 O "O2'" . C A 1 11 ? 57.083 -3.909 -2.712 1.00 17.50 ? 1011 C A "O2'" 1 +ATOM 224 C "C1'" . C A 1 11 ? 55.767 -2.002 -3.193 1.00 13.52 ? 1011 C A "C1'" 1 +ATOM 225 N N1 . C A 1 11 ? 54.933 -1.390 -4.243 1.00 12.35 ? 1011 C A N1 1 +ATOM 226 C C2 . C A 1 11 ? 53.884 -2.190 -4.716 1.00 11.84 ? 1011 C A C2 1 +ATOM 227 O O2 . C A 1 11 ? 53.804 -3.324 -4.221 1.00 13.17 ? 1011 C A O2 1 +ATOM 228 N N3 . C A 1 11 ? 53.060 -1.716 -5.691 1.00 11.60 ? 1011 C A N3 1 +ATOM 229 C C4 . C A 1 11 ? 53.266 -0.486 -6.173 1.00 11.24 ? 1011 C A C4 1 +ATOM 230 N N4 . C A 1 11 ? 52.407 -0.012 -7.072 1.00 12.18 ? 1011 C A N4 1 +ATOM 231 C C5 . C A 1 11 ? 54.351 0.341 -5.725 1.00 12.16 ? 1011 C A C5 1 +ATOM 232 C C6 . C A 1 11 ? 55.171 -0.165 -4.786 1.00 12.78 ? 1011 C A C6 1 +ATOM 233 P P . G A 1 12 ? 59.861 -2.996 -5.344 1.00 18.88 ? 1012 G A P 1 +ATOM 234 O OP1 . G A 1 12 ? 61.170 -3.623 -5.053 1.00 23.77 ? 1012 G A OP1 1 +ATOM 235 O OP2 . G A 1 12 ? 59.759 -1.797 -6.222 1.00 23.43 ? 1012 G A OP2 1 +ATOM 236 O "O5'" . G A 1 12 ? 58.932 -4.108 -6.004 1.00 15.40 ? 1012 G A "O5'" 1 +ATOM 237 C "C5'" . G A 1 12 ? 58.815 -5.395 -5.348 1.00 15.22 ? 1012 G A "C5'" 1 +ATOM 238 C "C4'" . G A 1 12 ? 57.769 -6.206 -6.074 1.00 13.20 ? 1012 G A "C4'" 1 +ATOM 239 O "O4'" . G A 1 12 ? 56.471 -5.561 -5.933 1.00 12.27 ? 1012 G A "O4'" 1 +ATOM 240 C "C3'" . G A 1 12 ? 57.905 -6.316 -7.599 1.00 12.98 ? 1012 G A "C3'" 1 +ATOM 241 O "O3'" . G A 1 12 ? 58.881 -7.310 -7.940 1.00 17.31 ? 1012 G A "O3'" 1 +ATOM 242 C "C2'" . G A 1 12 ? 56.480 -6.740 -7.980 1.00 11.77 ? 1012 G A "C2'" 1 +ATOM 243 O "O2'" . G A 1 12 ? 56.206 -8.085 -7.607 1.00 13.63 ? 1012 G A "O2'" 1 +ATOM 244 C "C1'" . G A 1 12 ? 55.661 -5.877 -7.047 1.00 11.63 ? 1012 G A "C1'" 1 +ATOM 245 N N9 . G A 1 12 ? 55.225 -4.608 -7.661 1.00 10.79 ? 1012 G A N9 1 +ATOM 246 C C8 . G A 1 12 ? 55.803 -3.365 -7.557 1.00 11.75 ? 1012 G A C8 1 +ATOM 247 N N7 . G A 1 12 ? 55.109 -2.474 -8.263 1.00 11.11 ? 1012 G A N7 1 +ATOM 248 C C5 . G A 1 12 ? 54.054 -3.156 -8.823 1.00 10.42 ? 1012 G A C5 1 +ATOM 249 C C6 . G A 1 12 ? 53.002 -2.723 -9.680 1.00 9.62 ? 1012 G A C6 1 +ATOM 250 O O6 . G A 1 12 ? 52.719 -1.592 -10.103 1.00 10.74 ? 1012 G A O6 1 +ATOM 251 N N1 . G A 1 12 ? 52.182 -3.785 -10.060 1.00 10.22 ? 1012 G A N1 1 +ATOM 252 C C2 . G A 1 12 ? 52.327 -5.095 -9.664 1.00 10.29 ? 1012 G A C2 1 +ATOM 253 N N2 . G A 1 12 ? 51.458 -5.987 -10.142 1.00 10.60 ? 1012 G A N2 1 +ATOM 254 N N3 . G A 1 12 ? 53.316 -5.503 -8.857 1.00 10.96 ? 1012 G A N3 1 +ATOM 255 C C4 . G A 1 12 ? 54.126 -4.480 -8.466 1.00 10.44 ? 1012 G A C4 1 +HETATM 256 MG MG . MG B 2 . ? 48.730 3.563 -7.222 1.00 19.94 ? 8001 MG A MG 1 +HETATM 257 MG MG . MG C 2 . ? 38.837 -1.700 3.336 1.00 19.94 ? 8002 MG A MG 1 +HETATM 258 O O . HOH D 3 . ? 37.670 -3.321 2.633 1.00 13.63 ? 9001 HOH A O 1 +HETATM 259 O O . HOH D 3 . ? 37.201 -0.619 3.471 1.00 15.51 ? 9002 HOH A O 1 +HETATM 260 O O . HOH D 3 . ? 38.375 -5.875 3.096 1.00 13.88 ? 9003 HOH A O 1 +HETATM 261 O O . HOH D 3 . ? 33.784 -7.985 12.729 1.00 20.94 ? 9004 HOH A O 1 +HETATM 262 O O . HOH D 3 . ? 50.677 3.671 -6.507 1.00 17.98 ? 9005 HOH A O 1 +HETATM 263 O O . HOH D 3 . ? 57.400 -9.968 -9.176 1.00 16.59 ? 9006 HOH A O 1 +HETATM 264 O O . HOH D 3 . ? 36.935 -1.031 7.090 1.00 21.35 ? 9007 HOH A O 1 +HETATM 265 O O . HOH D 3 . ? 42.664 10.648 -1.879 1.00 22.55 ? 9008 HOH A O 1 +HETATM 266 O O . HOH D 3 . ? 39.943 0.062 4.021 1.00 18.66 ? 9009 HOH A O 1 +HETATM 267 O O . HOH D 3 . ? 29.575 2.226 -1.875 1.00 19.99 ? 9010 HOH A O 1 +HETATM 268 O O . HOH D 3 . ? 62.568 -5.400 -6.268 1.00 16.57 ? 9011 HOH A O 1 +HETATM 269 O O . HOH D 3 . ? 38.209 -4.743 6.772 1.00 16.29 ? 9012 HOH A O 1 +HETATM 270 O O . HOH D 3 . ? 29.845 -7.887 4.423 1.00 31.32 ? 9013 HOH A O 1 +HETATM 271 O O . HOH D 3 . ? 30.518 -1.056 -3.862 1.00 21.48 ? 9014 HOH A O 1 +HETATM 272 O O . HOH D 3 . ? 33.644 -6.319 -6.879 1.00 26.81 ? 9015 HOH A O 1 +HETATM 273 O O . HOH D 3 . ? 61.158 -5.775 -8.508 1.00 23.97 ? 9016 HOH A O 1 +HETATM 274 O O . HOH D 3 . ? 45.628 1.705 -5.012 1.00 18.83 ? 9017 HOH A O 1 +HETATM 275 O O . HOH D 3 . ? 30.973 -5.793 0.120 1.00 21.22 ? 9018 HOH A O 1 +HETATM 276 O O . HOH D 3 . ? 39.354 -1.027 1.513 1.00 21.11 ? 9019 HOH A O 1 +HETATM 277 O O . HOH D 3 . ? 37.322 7.779 -3.943 1.00 25.03 ? 9020 HOH A O 1 +HETATM 278 O O . HOH D 3 . ? 38.700 -2.268 5.279 1.00 20.42 ? 9021 HOH A O 1 +HETATM 279 O O . HOH D 3 . ? 34.437 -0.071 8.425 1.00 20.85 ? 9022 HOH A O 1 +HETATM 280 O O . HOH D 3 . ? 48.063 4.528 -5.822 1.00 23.47 ? 9023 HOH A O 1 +HETATM 281 O O . HOH D 3 . ? 48.275 2.079 -5.989 1.00 19.95 ? 9024 HOH A O 1 +HETATM 282 O O . HOH D 3 . ? 33.315 3.435 -4.312 1.00 22.04 ? 9025 HOH A O 1 +HETATM 283 O O . HOH D 3 . ? 30.239 -8.825 2.091 1.00 27.31 ? 9026 HOH A O 1 +HETATM 284 O O . HOH D 3 . ? 53.693 0.954 -10.221 1.00 24.55 ? 9027 HOH A O 1 +HETATM 285 O O . HOH D 3 . ? 36.725 -11.811 1.229 1.00 28.41 ? 9028 HOH A O 1 +HETATM 286 O O . HOH D 3 . ? 36.910 -2.444 9.444 1.00 22.96 ? 9029 HOH A O 1 +HETATM 287 O O . HOH D 3 . ? 38.488 -2.143 -0.279 1.00 24.88 ? 9030 HOH A O 1 +HETATM 288 O O . HOH D 3 . ? 54.637 -5.488 -2.653 1.00 33.03 ? 9031 HOH A O 1 +HETATM 289 O O . HOH D 3 . ? 40.628 -2.901 3.495 1.00 24.04 ? 9032 HOH A O 1 +HETATM 290 O O . HOH D 3 . ? 41.339 8.997 0.000 0.50 18.62 ? 9033 HOH A O 1 +HETATM 291 O O . HOH D 3 . ? 38.403 -8.907 13.466 1.00 27.00 ? 9034 HOH A O 1 +HETATM 292 O O . HOH D 3 . ? 38.669 -10.199 -2.603 1.00 31.30 ? 9035 HOH A O 1 +HETATM 293 O O . HOH D 3 . ? 42.147 -0.688 1.403 1.00 27.01 ? 9036 HOH A O 1 +HETATM 294 O O . HOH D 3 . ? 56.148 -0.006 -8.932 1.00 27.62 ? 9037 HOH A O 1 +HETATM 295 O O . HOH D 3 . ? 53.347 5.878 1.159 1.00 34.51 ? 9038 HOH A O 1 +HETATM 296 O O . HOH D 3 . ? 34.115 -9.103 -6.618 0.50 41.34 ? 9039 HOH A O 1 +HETATM 297 O O . HOH D 3 . ? 59.401 -4.574 -1.315 1.00 39.09 ? 9040 HOH A O 1 +HETATM 298 O O . HOH D 3 . ? 38.841 -4.934 -0.387 1.00 29.45 ? 9041 HOH A O 1 +HETATM 299 O O . HOH D 3 . ? 44.148 5.014 -7.288 1.00 27.49 ? 9042 HOH A O 1 +HETATM 300 O O . HOH D 3 . ? 31.210 -3.585 -4.746 1.00 28.35 ? 9043 HOH A O 1 +HETATM 301 O O . HOH D 3 . ? 52.722 2.521 -8.029 1.00 28.36 ? 9044 HOH A O 1 +HETATM 302 O O . HOH D 3 . ? 49.070 2.106 -8.313 1.00 41.56 ? 9045 HOH A O 1 +HETATM 303 O O . HOH D 3 . ? 46.779 3.472 -7.948 1.00 32.55 ? 9046 HOH A O 1 +HETATM 304 O O . HOH D 3 . ? 49.272 4.909 -8.599 1.00 36.37 ? 9047 HOH A O 1 +HETATM 305 O O . HOH D 3 . ? 33.366 1.900 11.642 1.00 29.76 ? 9048 HOH A O 1 +HETATM 306 O O . HOH D 3 . ? 37.404 -0.435 11.005 1.00 38.67 ? 9049 HOH A O 1 +HETATM 307 O O . HOH D 3 . ? 41.665 -7.195 14.103 1.00 36.73 ? 9050 HOH A O 1 +HETATM 308 O O . HOH D 3 . ? 41.044 -4.256 1.369 1.00 36.48 ? 9051 HOH A O 1 +HETATM 309 O O . HOH D 3 . ? 39.372 -7.761 -4.312 1.00 45.48 ? 9052 HOH A O 1 +HETATM 310 O O . HOH D 3 . ? 32.147 -3.378 -7.756 1.00 38.49 ? 9053 HOH A O 1 +HETATM 311 O O . HOH D 3 . ? 34.993 -11.016 14.366 1.00 39.08 ? 9054 HOH A O 1 +HETATM 312 O O . HOH D 3 . ? 32.338 -10.066 5.595 1.00 32.85 ? 9055 HOH A O 1 +HETATM 313 O O . HOH D 3 . ? 40.920 1.726 -6.711 1.00 25.04 ? 9056 HOH A O 1 +HETATM 314 O O . HOH D 3 . ? 44.223 12.855 -7.544 1.00 30.64 ? 9057 HOH A O 1 +HETATM 315 O O . HOH D 3 . ? 47.267 14.171 -4.171 0.50 23.59 ? 9058 HOH A O 1 +HETATM 316 O O . HOH D 3 . ? 34.134 -13.032 2.144 1.00 34.89 ? 9059 HOH A O 1 +HETATM 317 O O . HOH D 3 . ? 33.830 -3.195 -9.308 1.00 40.04 ? 9060 HOH A O 1 +HETATM 318 O O . HOH D 3 . ? 36.094 -7.967 -6.720 0.50 20.08 ? 9061 HOH A O 1 +HETATM 319 O O . HOH D 3 . ? 55.091 -9.122 -5.249 1.00 34.00 ? 9062 HOH A O 1 +HETATM 320 O O . HOH D 3 . ? 43.621 8.772 -0.122 1.00 40.40 ? 9063 HOH A O 1 +HETATM 321 O O . HOH D 3 . ? 48.815 7.374 1.224 1.00 25.19 ? 9064 HOH A O 1 +HETATM 322 O O . HOH D 3 . ? 55.141 -0.203 0.430 1.00 28.57 ? 9065 HOH A O 1 +HETATM 323 O O . HOH D 3 . ? 57.784 6.072 -5.280 1.00 40.71 ? 9066 HOH A O 1 +HETATM 324 O O . HOH D 3 . ? 40.725 -6.067 -3.384 1.00 48.62 ? 9067 HOH A O 1 +HETATM 325 O O . HOH D 3 . ? 39.666 -10.020 2.597 1.00 37.30 ? 9068 HOH A O 1 +HETATM 326 O O . HOH D 3 . ? 30.011 -3.684 -1.396 1.00 27.37 ? 9069 HOH A O 1 +HETATM 327 O O . HOH D 3 . ? 28.261 -2.900 -0.129 1.00 34.73 ? 9070 HOH A O 1 +HETATM 328 O O . HOH D 3 . ? 35.504 -5.494 -8.461 1.00 44.43 ? 9071 HOH A O 1 +HETATM 329 O O . HOH D 3 . ? 58.526 3.223 0.388 1.00 28.81 ? 9072 HOH A O 1 +HETATM 330 O O . HOH D 3 . ? 61.659 -4.026 -2.273 1.00 41.14 ? 9073 HOH A O 1 +HETATM 331 O O . HOH D 3 . ? 48.974 13.088 -2.804 0.50 28.96 ? 9074 HOH A O 1 +HETATM 332 O O . HOH D 3 . ? 42.395 6.917 -11.510 1.00 45.48 ? 9075 HOH A O 1 +# +loop_ +_atom_site_anisotrop.id +_atom_site_anisotrop.type_symbol +_atom_site_anisotrop.pdbx_label_atom_id +_atom_site_anisotrop.pdbx_label_alt_id +_atom_site_anisotrop.pdbx_label_comp_id +_atom_site_anisotrop.pdbx_label_asym_id +_atom_site_anisotrop.pdbx_label_seq_id +_atom_site_anisotrop.pdbx_PDB_ins_code +_atom_site_anisotrop.U[1][1] +_atom_site_anisotrop.U[2][2] +_atom_site_anisotrop.U[3][3] +_atom_site_anisotrop.U[1][2] +_atom_site_anisotrop.U[1][3] +_atom_site_anisotrop.U[2][3] +_atom_site_anisotrop.pdbx_auth_seq_id +_atom_site_anisotrop.pdbx_auth_comp_id +_atom_site_anisotrop.pdbx_auth_asym_id +_atom_site_anisotrop.pdbx_auth_atom_id +1 O "O5'" . C A 1 ? 0.2159 0.3062 0.2983 -0.0212 -0.0012 0.0606 1001 C A "O5'" +2 C "C5'" . C A 1 ? 0.1751 0.2843 0.1876 -0.0087 -0.0271 0.0007 1001 C A "C5'" +3 C "C4'" . C A 1 ? 0.1386 0.2628 0.1603 0.0287 0.0063 0.0003 1001 C A "C4'" +4 O "O4'" . C A 1 ? 0.1585 0.1809 0.1443 0.0194 0.0082 0.0076 1001 C A "O4'" +5 C "C3'" . C A 1 ? 0.1264 0.2023 0.1739 0.0284 0.0072 -0.0182 1001 C A "C3'" +6 O "O3'" . C A 1 ? 0.1498 0.2439 0.1669 0.0533 0.0229 0.0130 1001 C A "O3'" +7 C "C2'" . C A 1 ? 0.1444 0.1725 0.1528 0.0221 0.0179 0.0061 1001 C A "C2'" +8 O "O2'" . C A 1 ? 0.1851 0.1778 0.1667 0.0413 0.0126 0.0097 1001 C A "O2'" +9 C "C1'" . C A 1 ? 0.1415 0.1564 0.1407 0.0077 0.0146 0.0227 1001 C A "C1'" +10 N N1 . C A 1 ? 0.1411 0.1531 0.1352 0.0136 0.0221 0.0126 1001 C A N1 +11 C C2 . C A 1 ? 0.1250 0.1526 0.1414 0.0180 0.0344 0.0054 1001 C A C2 +12 O O2 . C A 1 ? 0.1337 0.1510 0.1689 0.0137 0.0230 0.0151 1001 C A O2 +13 N N3 . C A 1 ? 0.1418 0.1400 0.1375 0.0073 0.0320 0.0058 1001 C A N3 +14 C C4 . C A 1 ? 0.1285 0.1388 0.1486 0.0073 0.0468 -0.0121 1001 C A C4 +15 N N4 . C A 1 ? 0.1469 0.1381 0.1607 0.0051 0.0243 -0.0089 1001 C A N4 +16 C C5 . C A 1 ? 0.1417 0.1489 0.1588 0.0032 0.0338 0.0016 1001 C A C5 +17 C C6 . C A 1 ? 0.1508 0.1499 0.1477 0.0150 0.0402 -0.0058 1001 C A C6 +18 P P . G A 2 ? 0.1618 0.2082 0.1773 0.0430 0.0300 0.0053 1002 G A P +19 O OP1 . G A 2 ? 0.1532 0.2940 0.2230 0.0643 0.0421 0.0040 1002 G A OP1 +20 O OP2 . G A 2 ? 0.1577 0.2146 0.1917 0.0060 0.0405 0.0115 1002 G A OP2 +21 O "O5'" . G A 2 ? 0.1714 0.1777 0.1717 0.0387 0.0210 0.0223 1002 G A "O5'" +22 C "C5'" . G A 2 ? 0.2151 0.1832 0.1551 0.0356 0.0123 0.0399 1002 G A "C5'" +23 C "C4'" . G A 2 ? 0.1955 0.1663 0.1677 0.0343 0.0269 0.0249 1002 G A "C4'" +24 O "O4'" . G A 2 ? 0.2073 0.1679 0.1648 0.0301 0.0269 0.0278 1002 G A "O4'" +25 C "C3'" . G A 2 ? 0.2107 0.2015 0.1552 0.0791 0.0082 -0.0105 1002 G A "C3'" +26 O "O3'" . G A 2 ? 0.2170 0.1432 0.1662 0.0646 0.0212 0.0087 1002 G A "O3'" +27 C "C2'" . G A 2 ? 0.1945 0.1522 0.1590 0.0293 0.0366 0.0105 1002 G A "C2'" +28 O "O2'" . G A 2 ? 0.3024 0.1420 0.2183 0.0218 0.0400 0.0157 1002 G A "O2'" +29 C "C1'" . G A 2 ? 0.1899 0.1560 0.1697 0.0346 0.0299 0.0195 1002 G A "C1'" +30 N N9 . G A 2 ? 0.1486 0.1529 0.1564 0.0239 0.0360 0.0142 1002 G A N9 +31 C C8 . G A 2 ? 0.1583 0.1739 0.1316 0.0261 0.0285 0.0083 1002 G A C8 +32 N N7 . G A 2 ? 0.1427 0.1631 0.1561 0.0005 0.0182 0.0212 1002 G A N7 +33 C C5 . G A 2 ? 0.1258 0.1474 0.1462 0.0223 0.0409 -0.0032 1002 G A C5 +34 C C6 . G A 2 ? 0.1164 0.1278 0.1506 -0.0021 0.0436 0.0197 1002 G A C6 +35 O O6 . G A 2 ? 0.1266 0.1338 0.1562 0.0126 0.0273 0.0094 1002 G A O6 +36 N N1 . G A 2 ? 0.1297 0.1368 0.1459 0.0066 0.0377 0.0123 1002 G A N1 +37 C C2 . G A 2 ? 0.1381 0.1387 0.1414 0.0011 0.0316 0.0085 1002 G A C2 +38 N N2 . G A 2 ? 0.1383 0.1503 0.1624 -0.0009 0.0229 0.0162 1002 G A N2 +39 N N3 . G A 2 ? 0.1637 0.1427 0.1482 0.0103 0.0235 0.0173 1002 G A N3 +40 C C4 . G A 2 ? 0.1356 0.1390 0.1424 0.0254 0.0415 -0.0031 1002 G A C4 +41 P P . C A 3 ? 0.1899 0.1741 0.1766 0.0629 0.0186 0.0021 1003 C A P +42 O OP1 . C A 3 ? 0.2158 0.2101 0.2067 0.1027 0.0309 -0.0065 1003 C A OP1 +43 O OP2 . C A 3 ? 0.1573 0.2089 0.1742 0.0380 0.0212 -0.0140 1003 C A OP2 +44 O "O5'" . C A 3 ? 0.1829 0.1464 0.1609 0.0419 0.0141 -0.0040 1003 C A "O5'" +45 C "C5'" . C A 3 ? 0.2117 0.1252 0.1837 0.0345 0.0156 0.0111 1003 C A "C5'" +46 C "C4'" . C A 3 ? 0.1652 0.1105 0.1760 0.0231 0.0330 -0.0065 1003 C A "C4'" +47 O "O4'" . C A 3 ? 0.1849 0.0994 0.1629 0.0168 0.0409 -0.0024 1003 C A "O4'" +48 C "C3'" . C A 3 ? 0.1562 0.1374 0.1440 0.0276 0.0140 -0.0034 1003 C A "C3'" +49 O "O3'" . C A 3 ? 0.1648 0.1163 0.1663 0.0182 0.0135 -0.0242 1003 C A "O3'" +50 C "C2'" . C A 3 ? 0.1325 0.1178 0.1589 -0.0010 0.0203 -0.0121 1003 C A "C2'" +51 O "O2'" . C A 3 ? 0.1397 0.1162 0.1805 -0.0155 0.0241 -0.0125 1003 C A "O2'" +52 C "C1'" . C A 3 ? 0.1632 0.0910 0.1606 0.0095 0.0237 -0.0013 1003 C A "C1'" +53 N N1 . C A 3 ? 0.1332 0.0988 0.1507 0.0229 0.0337 -0.0039 1003 C A N1 +54 C C2 . C A 3 ? 0.1170 0.0905 0.1432 0.0008 0.0302 0.0058 1003 C A C2 +55 O O2 . C A 3 ? 0.1181 0.0956 0.1685 -0.0012 0.0213 -0.0074 1003 C A O2 +56 N N3 . C A 3 ? 0.1122 0.0888 0.1389 0.0052 0.0334 -0.0024 1003 C A N3 +57 C C4 . C A 3 ? 0.1147 0.1118 0.1307 0.0078 0.0308 0.0035 1003 C A C4 +58 N N4 . C A 3 ? 0.1314 0.1210 0.1390 -0.0101 0.0334 -0.0117 1003 C A N4 +59 C C5 . C A 3 ? 0.1321 0.1300 0.1211 0.0235 0.0302 0.0021 1003 C A C5 +60 C C6 . C A 3 ? 0.1298 0.1162 0.1591 0.0023 0.0265 0.0203 1003 C A C6 +61 P P . G A 4 ? 0.1416 0.1637 0.1835 0.0309 0.0161 -0.0420 1004 G A P +62 O OP1 . G A 4 ? 0.1973 0.1705 0.2616 0.0785 0.0051 -0.0567 1004 G A OP1 +63 O OP2 . G A 4 ? 0.1510 0.2000 0.1905 0.0032 0.0242 -0.0385 1004 G A OP2 +64 O "O5'" . G A 4 ? 0.1358 0.1270 0.2017 0.0014 0.0213 -0.0328 1004 G A "O5'" +65 C "C5'" . G A 4 ? 0.2062 0.1120 0.1622 -0.0022 0.0266 -0.0223 1004 G A "C5'" +66 C "C4'" . G A 4 ? 0.1604 0.1047 0.1533 -0.0236 0.0360 -0.0187 1004 G A "C4'" +67 O "O4'" . G A 4 ? 0.1800 0.0873 0.1770 -0.0234 0.0535 -0.0116 1004 G A "O4'" +68 C "C3'" . G A 4 ? 0.1531 0.0998 0.1557 -0.0059 0.0471 -0.0077 1004 G A "C3'" +69 O "O3'" . G A 4 ? 0.1630 0.1379 0.1528 -0.0227 0.0457 -0.0195 1004 G A "O3'" +70 C "C2'" . G A 4 ? 0.1377 0.1127 0.1480 -0.0116 0.0169 -0.0112 1004 G A "C2'" +71 O "O2'" . G A 4 ? 0.1573 0.1528 0.1665 -0.0331 0.0182 -0.0215 1004 G A "O2'" +72 C "C1'" . G A 4 ? 0.1441 0.0899 0.1604 -0.0246 0.0335 -0.0177 1004 G A "C1'" +73 N N9 . G A 4 ? 0.1388 0.0892 0.1492 0.0031 0.0370 -0.0156 1004 G A N9 +74 C C8 . G A 4 ? 0.1437 0.0846 0.1465 -0.0069 0.0313 -0.0049 1004 G A C8 +75 N N7 . G A 4 ? 0.1081 0.0844 0.1618 0.0000 0.0322 -0.0084 1004 G A N7 +76 C C5 . G A 4 ? 0.1128 0.0851 0.1324 -0.0042 0.0302 0.0025 1004 G A C5 +77 C C6 . G A 4 ? 0.0884 0.0762 0.1639 -0.0116 0.0178 -0.0071 1004 G A C6 +78 O O6 . G A 4 ? 0.0996 0.0771 0.1499 0.0008 0.0222 0.0006 1004 G A O6 +79 N N1 . G A 4 ? 0.1088 0.1041 0.1520 -0.0015 0.0187 -0.0057 1004 G A N1 +80 C C2 . G A 4 ? 0.1009 0.1049 0.1524 -0.0034 0.0206 -0.0026 1004 G A C2 +81 N N2 . G A 4 ? 0.1465 0.1122 0.1858 0.0131 -0.0097 -0.0017 1004 G A N2 +82 N N3 . G A 4 ? 0.1285 0.1060 0.1418 0.0042 0.0168 -0.0108 1004 G A N3 +83 C C4 . G A 4 ? 0.1174 0.0826 0.1630 -0.0128 0.0181 -0.0106 1004 G A C4 +84 P P . A A 5 ? 0.1725 0.1595 0.1827 -0.0219 0.0646 -0.0068 1005 A A P +85 O OP1 . A A 5 ? 0.2766 0.2064 0.2288 -0.0202 0.1260 -0.0298 1005 A A OP1 +86 O OP2 . A A 5 ? 0.1449 0.1924 0.2924 -0.0244 0.0250 -0.0109 1005 A A OP2 +87 O "O5'" . A A 5 ? 0.1745 0.1466 0.1524 -0.0406 0.0397 0.0025 1005 A A "O5'" +88 C "C5'" . A A 5 ? 0.1927 0.1391 0.1746 -0.0390 0.0271 -0.0030 1005 A A "C5'" +89 C "C4'" . A A 5 ? 0.1756 0.1430 0.1525 -0.0360 0.0282 -0.0089 1005 A A "C4'" +90 O "O4'" . A A 5 ? 0.1881 0.1375 0.1437 -0.0410 0.0158 -0.0031 1005 A A "O4'" +91 C "C3'" . A A 5 ? 0.1938 0.1314 0.1424 -0.0298 0.0251 0.0084 1005 A A "C3'" +92 O "O3'" . A A 5 ? 0.2637 0.1546 0.1464 -0.0661 0.0377 0.0002 1005 A A "O3'" +93 C "C2'" . A A 5 ? 0.1761 0.1322 0.1576 -0.0187 0.0120 0.0163 1005 A A "C2'" +94 O "O2'" . A A 5 ? 0.2074 0.1779 0.1947 0.0011 -0.0022 0.0322 1005 A A "O2'" +95 C "C1'" . A A 5 ? 0.1607 0.1297 0.1547 -0.0259 0.0099 -0.0001 1005 A A "C1'" +96 N N9 . A A 5 ? 0.1326 0.1202 0.1476 -0.0284 0.0180 0.0045 1005 A A N9 +97 C C8 . A A 5 ? 0.1548 0.1149 0.1589 -0.0240 0.0208 0.0045 1005 A A C8 +98 N N7 . A A 5 ? 0.1574 0.1067 0.1479 -0.0131 0.0250 0.0116 1005 A A N7 +99 C C5 . A A 5 ? 0.1338 0.1139 0.1423 -0.0258 0.0332 0.0021 1005 A A C5 +100 C C6 . A A 5 ? 0.1045 0.1278 0.1500 -0.0184 0.0407 -0.0145 1005 A A C6 +101 N N6 . A A 5 ? 0.1189 0.1421 0.1527 -0.0208 0.0378 -0.0144 1005 A A N6 +102 N N1 . A A 5 ? 0.1175 0.1355 0.1743 -0.0143 0.0315 -0.0240 1005 A A N1 +103 C C2 . A A 5 ? 0.1108 0.1182 0.1864 -0.0056 0.0380 -0.0135 1005 A A C2 +104 N N3 . A A 5 ? 0.1431 0.1331 0.1577 -0.0134 0.0166 0.0085 1005 A A N3 +105 C C4 . A A 5 ? 0.1228 0.1103 0.1474 -0.0320 0.0314 0.0078 1005 A A C4 +106 P P . A A 6 ? 0.2495 0.1823 0.1686 -0.0508 0.0606 -0.0008 1006 A A P +107 O OP1 . A A 6 ? 0.3545 0.2761 0.1717 -0.0868 0.0878 -0.0339 1006 A A OP1 +108 O OP2 . A A 6 ? 0.2709 0.2342 0.2309 0.0329 0.0794 0.0185 1006 A A OP2 +109 O "O5'" . A A 6 ? 0.2473 0.1701 0.1661 -0.0617 0.0015 0.0202 1006 A A "O5'" +110 C "C5'" . A A 6 ? 0.2660 0.1902 0.2135 -0.0507 -0.0227 0.0179 1006 A A "C5'" +111 C "C4'" . A A 6 ? 0.2173 0.1800 0.1956 -0.0360 -0.0183 0.0354 1006 A A "C4'" +112 O "O4'" . A A 6 ? 0.1818 0.1682 0.2034 -0.0457 -0.0174 0.0352 1006 A A "O4'" +113 C "C3'" . A A 6 ? 0.2153 0.1744 0.1742 -0.0374 0.0049 0.0246 1006 A A "C3'" +114 O "O3'" . A A 6 ? 0.2115 0.1762 0.1848 -0.0081 0.0115 0.0336 1006 A A "O3'" +115 C "C2'" . A A 6 ? 0.1643 0.1641 0.1963 -0.0321 0.0202 0.0243 1006 A A "C2'" +116 O "O2'" . A A 6 ? 0.2264 0.1492 0.2241 -0.0333 -0.0243 0.0288 1006 A A "O2'" +117 C "C1'" . A A 6 ? 0.1657 0.1769 0.1959 -0.0568 -0.0054 0.0322 1006 A A "C1'" +118 N N9 . A A 6 ? 0.1500 0.1653 0.1718 -0.0474 0.0097 0.0122 1006 A A N9 +119 C C8 . A A 6 ? 0.1436 0.1931 0.1666 -0.0178 0.0056 -0.0041 1006 A A C8 +120 N N7 . A A 6 ? 0.1310 0.1845 0.1583 -0.0405 0.0020 0.0036 1006 A A N7 +121 C C5 . A A 6 ? 0.1001 0.1982 0.1523 -0.0194 0.0333 -0.0090 1006 A A C5 +122 C C6 . A A 6 ? 0.1153 0.2060 0.1455 -0.0326 0.0338 -0.0017 1006 A A C6 +123 N N6 . A A 6 ? 0.1075 0.2377 0.1697 -0.0134 0.0316 0.0159 1006 A A N6 +124 N N1 . A A 6 ? 0.1295 0.2157 0.1616 -0.0379 0.0245 -0.0180 1006 A A N1 +125 C C2 . A A 6 ? 0.1706 0.2176 0.1642 -0.0159 0.0370 -0.0120 1006 A A C2 +126 N N3 . A A 6 ? 0.1299 0.1958 0.1795 -0.0182 0.0288 -0.0123 1006 A A N3 +127 C C4 . A A 6 ? 0.1136 0.1769 0.1677 -0.0522 0.0235 0.0033 1006 A A C4 +128 P P . U A 7 ? 0.2140 0.1591 0.1863 0.0017 0.0296 0.0321 1007 U A P +129 O OP1 . U A 7 ? 0.2399 0.2982 0.1786 -0.0290 0.0128 0.0552 1007 U A OP1 +130 O OP2 . U A 7 ? 0.2725 0.1739 0.2716 0.0501 0.0658 0.0370 1007 U A OP2 +131 O "O5'" . U A 7 ? 0.2168 0.1431 0.1820 -0.0153 0.0116 0.0568 1007 U A "O5'" +132 C "C5'" . U A 7 ? 0.2110 0.1322 0.2126 -0.0259 -0.0329 0.0503 1007 U A "C5'" +133 C "C4'" . U A 7 ? 0.1548 0.1581 0.2113 -0.0037 -0.0130 0.0336 1007 U A "C4'" +134 O "O4'" . U A 7 ? 0.1366 0.1958 0.2098 -0.0024 -0.0034 0.0194 1007 U A "O4'" +135 C "C3'" . U A 7 ? 0.1575 0.1018 0.2136 -0.0139 -0.0059 0.0288 1007 U A "C3'" +136 O "O3'" . U A 7 ? 0.1622 0.1543 0.2532 0.0066 0.0128 0.0665 1007 U A "O3'" +137 C "C2'" . U A 7 ? 0.1562 0.1371 0.2178 -0.0144 -0.0035 0.0036 1007 U A "C2'" +138 O "O2'" . U A 7 ? 0.1833 0.1415 0.2619 -0.0113 0.0222 -0.0113 1007 U A "O2'" +139 C "C1'" . U A 7 ? 0.1766 0.1707 0.2049 -0.0410 -0.0213 0.0293 1007 U A "C1'" +140 N N1 . U A 7 ? 0.1275 0.1790 0.2117 -0.0197 -0.0015 0.0308 1007 U A N1 +141 C C2 . U A 7 ? 0.1222 0.1842 0.1952 0.0050 0.0222 0.0245 1007 U A C2 +142 O O2 . U A 7 ? 0.1571 0.1926 0.2223 0.0154 0.0106 -0.0012 1007 U A O2 +143 N N3 . U A 7 ? 0.0969 0.1800 0.1914 -0.0110 0.0279 0.0276 1007 U A N3 +144 C C4 . U A 7 ? 0.1315 0.1827 0.1733 -0.0319 0.0295 0.0333 1007 U A C4 +145 O O4 . U A 7 ? 0.1218 0.1834 0.1825 -0.0263 0.0259 0.0501 1007 U A O4 +146 C C5 . U A 7 ? 0.1312 0.1789 0.1843 -0.0339 0.0135 0.0451 1007 U A C5 +147 C C6 . U A 7 ? 0.1033 0.1814 0.1966 -0.0065 0.0265 0.0286 1007 U A C6 +148 P P . U A 8 ? 0.1741 0.1803 0.2348 0.0099 0.0284 0.0589 1008 U A P +149 O OP1 . U A 8 ? 0.2232 0.2125 0.2680 -0.0063 0.0456 0.0885 1008 U A OP1 +150 O OP2 . U A 8 ? 0.2643 0.1895 0.2448 0.0533 0.0331 0.0521 1008 U A OP2 +151 O "O5'" . U A 8 ? 0.1501 0.1699 0.2737 -0.0173 -0.0061 0.0812 1008 U A "O5'" +152 C "C5'" . U A 8 ? 0.1792 0.1456 0.3384 -0.0353 -0.0607 0.0827 1008 U A "C5'" +153 C "C4'" . U A 8 ? 0.1528 0.1763 0.3303 -0.0406 -0.0348 0.0507 1008 U A "C4'" +154 O "O4'" . U A 8 ? 0.1592 0.1446 0.2864 0.0088 0.0007 0.0279 1008 U A "O4'" +155 C "C3'" . U A 8 ? 0.1358 0.1768 0.3331 -0.0461 -0.0378 0.0787 1008 U A "C3'" +156 O "O3'" . U A 8 ? 0.1457 0.2156 0.4341 -0.0561 -0.0530 0.1286 1008 U A "O3'" +157 C "C2'" . U A 8 ? 0.1683 0.1811 0.3068 -0.0353 -0.0379 0.0326 1008 U A "C2'" +158 O "O2'" . U A 8 ? 0.2275 0.1668 0.3910 -0.0073 -0.0821 0.0100 1008 U A "O2'" +159 C "C1'" . U A 8 ? 0.1378 0.1347 0.2943 0.0244 0.0054 0.0113 1008 U A "C1'" +160 N N1 . U A 8 ? 0.1280 0.1382 0.2004 0.0049 0.0323 0.0255 1008 U A N1 +161 C C2 . U A 8 ? 0.1066 0.1437 0.2105 0.0052 0.0126 0.0225 1008 U A C2 +162 O O2 . U A 8 ? 0.1789 0.1836 0.2229 -0.0121 -0.0156 0.0127 1008 U A O2 +163 N N3 . U A 8 ? 0.0978 0.1455 0.1905 -0.0128 0.0199 0.0330 1008 U A N3 +164 C C4 . U A 8 ? 0.1106 0.1354 0.1816 -0.0042 0.0275 0.0354 1008 U A C4 +165 O O4 . U A 8 ? 0.1153 0.1304 0.1960 -0.0013 0.0139 0.0272 1008 U A O4 +166 C C5 . U A 8 ? 0.1069 0.1464 0.1959 0.0013 0.0180 0.0447 1008 U A C5 +167 C C6 . U A 8 ? 0.1327 0.1476 0.2101 0.0163 0.0263 0.0283 1008 U A C6 +168 P P . A A 9 ? 0.1698 0.3774 0.3476 -0.0851 -0.0353 0.1908 1009 A A P +169 O OP1 . A A 9 ? 0.2600 0.4749 0.5110 -0.1187 -0.0518 0.3394 1009 A A OP1 +170 O OP2 . A A 9 ? 0.1605 0.5855 0.2926 -0.0866 -0.0149 0.1177 1009 A A OP2 +171 O "O5'" . A A 9 ? 0.1653 0.2095 0.3161 -0.0401 -0.0153 0.0714 1009 A A "O5'" +172 C "C5'" . A A 9 ? 0.1612 0.1704 0.4604 -0.0526 -0.0863 0.1209 1009 A A "C5'" +173 C "C4'" . A A 9 ? 0.1280 0.1157 0.3437 0.0132 0.0010 0.0422 1009 A A "C4'" +174 O "O4'" . A A 9 ? 0.1270 0.0772 0.3684 -0.0054 0.0094 -0.0050 1009 A A "O4'" +175 C "C3'" . A A 9 ? 0.1256 0.1311 0.2596 -0.0206 0.0017 0.0185 1009 A A "C3'" +176 O "O3'" . A A 9 ? 0.1274 0.1108 0.2445 -0.0330 0.0042 0.0060 1009 A A "O3'" +177 C "C2'" . A A 9 ? 0.1147 0.0990 0.2195 -0.0013 0.0086 -0.0139 1009 A A "C2'" +178 O "O2'" . A A 9 ? 0.1423 0.1244 0.2276 -0.0085 0.0127 -0.0469 1009 A A "O2'" +179 C "C1'" . A A 9 ? 0.1302 0.0734 0.2923 -0.0002 0.0269 -0.0276 1009 A A "C1'" +180 N N9 . A A 9 ? 0.1149 0.0795 0.2580 -0.0077 0.0103 0.0101 1009 A A N9 +181 C C8 . A A 9 ? 0.1544 0.1006 0.2132 -0.0236 0.0361 0.0185 1009 A A C8 +182 N N7 . A A 9 ? 0.1214 0.1004 0.1849 -0.0126 0.0321 0.0182 1009 A A N7 +183 C C5 . A A 9 ? 0.0971 0.0934 0.1783 -0.0131 0.0258 0.0102 1009 A A C5 +184 C C6 . A A 9 ? 0.0889 0.0895 0.1638 -0.0055 0.0265 -0.0019 1009 A A C6 +185 N N6 . A A 9 ? 0.0910 0.0933 0.1610 -0.0124 0.0154 0.0048 1009 A A N6 +186 N N1 . A A 9 ? 0.1087 0.0853 0.1648 -0.0003 0.0126 -0.0004 1009 A A N1 +187 C C2 . A A 9 ? 0.1212 0.1034 0.1756 -0.0070 0.0109 -0.0018 1009 A A C2 +188 N N3 . A A 9 ? 0.1329 0.0992 0.2210 -0.0181 -0.0125 -0.0088 1009 A A N3 +189 C C4 . A A 9 ? 0.1089 0.0899 0.1997 -0.0220 0.0240 0.0010 1009 A A C4 +190 P P . G A 10 ? 0.1795 0.1456 0.2109 -0.0491 0.0227 -0.0149 1010 G A P +191 O OP1 . G A 10 ? 0.2153 0.1877 0.2462 -0.0793 0.0787 -0.0490 1010 G A OP1 +192 O OP2 . G A 10 ? 0.2545 0.2240 0.2251 -0.0509 -0.0249 -0.0192 1010 G A OP2 +193 O "O5'" . G A 10 ? 0.1398 0.1190 0.2174 -0.0187 0.0242 -0.0398 1010 G A "O5'" +194 C "C5'" . G A 10 ? 0.1211 0.1225 0.2521 -0.0051 0.0103 -0.0221 1010 G A "C5'" +195 C "C4'" . G A 10 ? 0.1209 0.1072 0.2462 -0.0064 0.0081 -0.0446 1010 G A "C4'" +196 O "O4'" . G A 10 ? 0.1287 0.1017 0.2219 -0.0029 0.0159 -0.0332 1010 G A "O4'" +197 C "C3'" . G A 10 ? 0.1277 0.1207 0.2414 0.0038 0.0211 -0.0425 1010 G A "C3'" +198 O "O3'" . G A 10 ? 0.1225 0.1298 0.3084 -0.0175 0.0175 -0.0718 1010 G A "O3'" +199 C "C2'" . G A 10 ? 0.1182 0.1155 0.2722 0.0124 -0.0018 -0.0092 1010 G A "C2'" +200 O "O2'" . G A 10 ? 0.1483 0.1166 0.2920 -0.0161 -0.0304 0.0048 1010 G A "O2'" +201 C "C1'" . G A 10 ? 0.1297 0.0954 0.2018 0.0043 0.0039 -0.0219 1010 G A "C1'" +202 N N9 . G A 10 ? 0.1079 0.1041 0.1762 0.0009 0.0217 -0.0186 1010 G A N9 +203 C C8 . G A 10 ? 0.1559 0.1069 0.1501 -0.0121 0.0237 -0.0154 1010 G A C8 +204 N N7 . G A 10 ? 0.1525 0.1009 0.1375 -0.0042 0.0203 -0.0105 1010 G A N7 +205 C C5 . G A 10 ? 0.1335 0.0996 0.1322 0.0024 0.0283 -0.0208 1010 G A C5 +206 C C6 . G A 10 ? 0.1376 0.1016 0.1180 0.0068 0.0281 -0.0215 1010 G A C6 +207 O O6 . G A 10 ? 0.1466 0.1059 0.1386 -0.0037 0.0196 -0.0121 1010 G A O6 +208 N N1 . G A 10 ? 0.1165 0.1102 0.1418 0.0075 0.0334 -0.0094 1010 G A N1 +209 C C2 . G A 10 ? 0.0934 0.1053 0.1504 0.0041 0.0361 -0.0012 1010 G A C2 +210 N N2 . G A 10 ? 0.1358 0.1019 0.1582 0.0058 0.0215 -0.0051 1010 G A N2 +211 N N3 . G A 10 ? 0.1191 0.1070 0.1666 0.0011 0.0251 -0.0077 1010 G A N3 +212 C C4 . G A 10 ? 0.1268 0.0935 0.1668 0.0064 0.0138 -0.0191 1010 G A C4 +213 P P . C A 11 ? 0.1304 0.1632 0.3573 -0.0023 0.0478 -0.0723 1011 C A P +214 O OP1 . C A 11 ? 0.1388 0.3032 0.4366 -0.0157 0.0638 -0.1568 1011 C A OP1 +215 O OP2 . C A 11 ? 0.2244 0.1881 0.3123 -0.0193 0.0849 -0.0378 1011 C A OP2 +216 O "O5'" . C A 11 ? 0.1686 0.1510 0.3221 0.0288 0.0271 -0.0807 1011 C A "O5'" +217 C "C5'" . C A 11 ? 0.2148 0.1683 0.4000 0.0090 -0.0909 -0.0781 1011 C A "C5'" +218 C "C4'" . C A 11 ? 0.1735 0.1594 0.3202 0.0239 -0.0487 -0.0697 1011 C A "C4'" +219 O "O4'" . C A 11 ? 0.1828 0.1728 0.2702 0.0399 -0.0558 -0.0977 1011 C A "O4'" +220 C "C3'" . C A 11 ? 0.1563 0.1389 0.3214 0.0285 -0.0113 -0.0545 1011 C A "C3'" +221 O "O3'" . C A 11 ? 0.1629 0.1508 0.3906 0.0330 -0.0199 -0.0627 1011 C A "O3'" +222 C "C2'" . C A 11 ? 0.1771 0.1378 0.2619 0.0211 -0.0239 -0.0458 1011 C A "C2'" +223 O "O2'" . C A 11 ? 0.2547 0.1739 0.2363 0.0439 0.0115 -0.0321 1011 C A "O2'" +224 C "C1'" . C A 11 ? 0.1769 0.1503 0.1866 0.0001 -0.0017 -0.0442 1011 C A "C1'" +225 N N1 . C A 11 ? 0.1416 0.1505 0.1773 0.0093 0.0089 -0.0541 1011 C A N1 +226 C C2 . C A 11 ? 0.1244 0.1548 0.1708 0.0018 0.0360 -0.0304 1011 C A C2 +227 O O2 . C A 11 ? 0.1649 0.1725 0.1630 -0.0049 0.0276 -0.0107 1011 C A O2 +228 N N3 . C A 11 ? 0.1284 0.1430 0.1694 -0.0152 0.0240 -0.0321 1011 C A N3 +229 C C4 . C A 11 ? 0.1310 0.1319 0.1641 -0.0025 0.0359 -0.0407 1011 C A C4 +230 N N4 . C A 11 ? 0.1378 0.1463 0.1788 -0.0008 0.0233 -0.0298 1011 C A N4 +231 C C5 . C A 11 ? 0.1166 0.1363 0.2094 0.0037 0.0223 -0.0459 1011 C A C5 +232 C C6 . C A 11 ? 0.1471 0.1393 0.1990 0.0121 0.0120 -0.0501 1011 C A C6 +233 P P . G A 12 ? 0.1399 0.1425 0.4349 0.0170 0.0350 -0.0404 1012 G A P +234 O OP1 . G A 12 ? 0.1240 0.2032 0.5760 0.0214 -0.0150 -0.0989 1012 G A OP1 +235 O OP2 . G A 12 ? 0.1812 0.1846 0.5245 -0.0156 0.0957 0.0356 1012 G A OP2 +236 O "O5'" . G A 12 ? 0.1425 0.1427 0.2998 0.0239 0.0160 0.0017 1012 G A "O5'" +237 C "C5'" . G A 12 ? 0.1885 0.0978 0.2922 0.0545 -0.0577 -0.0285 1012 G A "C5'" +238 C "C4'" . G A 12 ? 0.1415 0.1634 0.1966 0.0202 0.0073 -0.0120 1012 G A "C4'" +239 O "O4'" . G A 12 ? 0.1601 0.1462 0.1599 0.0362 0.0031 -0.0061 1012 G A "O4'" +240 C "C3'" . G A 12 ? 0.1531 0.1387 0.2014 0.0325 0.0293 -0.0032 1012 G A "C3'" +241 O "O3'" . G A 12 ? 0.2002 0.2143 0.2433 0.1101 0.0118 -0.0153 1012 G A "O3'" +242 C "C2'" . G A 12 ? 0.1630 0.1167 0.1676 0.0153 0.0218 -0.0049 1012 G A "C2'" +243 O "O2'" . G A 12 ? 0.1912 0.1211 0.2057 0.0088 0.0133 0.0004 1012 G A "O2'" +244 C "C1'" . G A 12 ? 0.1547 0.1409 0.1464 0.0200 0.0140 -0.0089 1012 G A "C1'" +245 N N9 . G A 12 ? 0.1268 0.1332 0.1499 0.0186 0.0185 -0.0130 1012 G A N9 +246 C C8 . G A 12 ? 0.1356 0.1313 0.1797 0.0204 0.0077 -0.0206 1012 G A C8 +247 N N7 . G A 12 ? 0.1176 0.1442 0.1604 0.0017 0.0278 0.0020 1012 G A N7 +248 C C5 . G A 12 ? 0.1169 0.1401 0.1391 0.0016 0.0357 -0.0008 1012 G A C5 +249 C C6 . G A 12 ? 0.1120 0.1182 0.1354 -0.0034 0.0395 -0.0135 1012 G A C6 +250 O O6 . G A 12 ? 0.1325 0.1175 0.1582 -0.0002 0.0306 -0.0168 1012 G A O6 +251 N N1 . G A 12 ? 0.1358 0.1209 0.1317 -0.0173 0.0421 -0.0091 1012 G A N1 +252 C C2 . G A 12 ? 0.1225 0.1244 0.1440 -0.0108 0.0298 0.0016 1012 G A C2 +253 N N2 . G A 12 ? 0.1415 0.1209 0.1404 -0.0138 0.0288 0.0003 1012 G A N2 +254 N N3 . G A 12 ? 0.1366 0.1319 0.1478 0.0047 0.0232 -0.0202 1012 G A N3 +255 C C4 . G A 12 ? 0.1154 0.1387 0.1424 0.0049 0.0280 -0.0097 1012 G A C4 +256 MG MG . MG B . ? 0.2627 0.2121 0.2830 0.0016 0.0032 0.0171 8001 MG A MG +257 MG MG . MG C . ? 0.1656 0.1689 0.4231 0.0046 0.0348 0.0476 8002 MG A MG +258 O O . HOH D . ? 0.1598 0.1532 0.2047 0.0045 0.0222 -0.0034 9001 HOH A O +259 O O . HOH D . ? 0.1450 0.1578 0.2867 0.0059 -0.0031 0.0340 9002 HOH A O +260 O O . HOH D . ? 0.1791 0.1399 0.2083 0.0133 0.0032 -0.0081 9003 HOH A O +261 O O . HOH D . ? 0.2957 0.1997 0.3004 0.0226 -0.0233 0.0631 9004 HOH A O +262 O O . HOH D . ? 0.2376 0.1997 0.2460 -0.0683 -0.0301 0.0226 9005 HOH A O +263 O O . HOH D . ? 0.2241 0.2032 0.2030 0.0297 -0.0144 -0.0118 9006 HOH A O +264 O O . HOH D . ? 0.2083 0.3649 0.2381 0.0242 0.0187 0.0512 9007 HOH A O +265 O O . HOH D . ? 0.2180 0.2497 0.3892 0.0500 -0.0031 -0.0682 9008 HOH A O +266 O O . HOH D . ? 0.1582 0.2614 0.2893 -0.0015 -0.0064 0.0292 9009 HOH A O +267 O O . HOH D . ? 0.1900 0.2929 0.2768 -0.0002 0.0000 0.0353 9010 HOH A O +268 O O . HOH D . ? 0.1817 0.1776 0.2704 0.0123 0.0436 -0.0048 9011 HOH A O +269 O O . HOH D . ? 0.2192 0.1956 0.2042 0.0366 0.0461 0.0268 9012 HOH A O +270 O O . HOH D . ? 0.5391 0.3182 0.3326 -0.2450 0.2379 -0.1492 9013 HOH A O +271 O O . HOH D . ? 0.2526 0.3440 0.2197 -0.0134 -0.0435 -0.0330 9014 HOH A O +272 O O . HOH D . ? 0.3545 0.3857 0.2786 -0.0389 0.0320 -0.1290 9015 HOH A O +273 O O . HOH D . ? 0.2600 0.4173 0.2334 0.1418 0.0247 0.0165 9016 HOH A O +274 O O . HOH D . ? 0.2683 0.1965 0.2507 -0.0087 0.0423 0.0388 9017 HOH A O +275 O O . HOH D . ? 0.2635 0.2726 0.2703 0.0363 0.0170 -0.0637 9018 HOH A O +276 O O . HOH D . ? 0.2820 0.1992 0.3208 0.0117 0.0526 0.0278 9019 HOH A O +277 O O . HOH D . ? 0.2068 0.3665 0.3779 0.0525 0.0265 -0.1488 9020 HOH A O +278 O O . HOH D . ? 0.2969 0.2146 0.2643 0.0393 -0.0445 0.0423 9021 HOH A O +279 O O . HOH D . ? 0.2391 0.2875 0.2659 -0.0482 0.0068 0.0045 9022 HOH A O +280 O O . HOH D . ? 0.2437 0.4310 0.2170 0.0486 -0.0235 -0.0440 9023 HOH A O +281 O O . HOH D . ? 0.2275 0.2197 0.3107 -0.0012 -0.0040 0.0395 9024 HOH A O +282 O O . HOH D . ? 0.2322 0.3362 0.2692 -0.0357 -0.0328 0.1309 9025 HOH A O +283 O O . HOH D . ? 0.4227 0.3009 0.3143 -0.1689 0.1171 -0.1044 9026 HOH A O +284 O O . HOH D . ? 0.4805 0.1908 0.2616 -0.1225 0.0902 -0.0081 9027 HOH A O +285 O O . HOH D . ? 0.5251 0.1982 0.3562 0.0623 -0.0923 -0.1220 9028 HOH A O +286 O O . HOH D . ? 0.2548 0.3401 0.2777 -0.0132 0.0557 -0.0766 9029 HOH A O +287 O O . HOH D . ? 0.1835 0.2817 0.4801 -0.0510 -0.0102 0.1370 9030 HOH A O +288 O O . HOH D . ? 0.5841 0.3291 0.3418 -0.1646 -0.1623 0.1641 9031 HOH A O +289 O O . HOH D . ? 0.2990 0.2213 0.3931 0.0608 0.1147 0.0635 9032 HOH A O +290 O O . HOH D . ? 0.2592 0.2305 0.2177 0.0000 0.0184 0.0000 9033 HOH A O +291 O O . HOH D . ? 0.4267 0.2936 0.3057 0.1552 0.0309 0.1068 9034 HOH A O +292 O O . HOH D . ? 0.3300 0.4639 0.3954 -0.0575 0.1103 -0.1601 9035 HOH A O +293 O O . HOH D . ? 0.2019 0.3398 0.4847 -0.0138 0.0630 -0.0830 9036 HOH A O +294 O O . HOH D . ? 0.3968 0.2228 0.4297 -0.1511 -0.0122 0.0147 9037 HOH A O +295 O O . HOH D . ? 0.8729 0.2397 0.1986 -0.1036 0.0734 -0.0393 9038 HOH A O +296 O O . HOH D . ? 0.4457 0.6305 0.4947 0.1622 0.0905 -0.1364 9039 HOH A O +297 O O . HOH D . ? 0.2897 0.6777 0.5179 -0.0463 -0.1062 0.2010 9040 HOH A O +298 O O . HOH D . ? 0.3097 0.2304 0.5791 -0.0322 0.0468 -0.1071 9041 HOH A O +299 O O . HOH D . ? 0.5321 0.2690 0.2434 0.1338 0.0317 0.0632 9042 HOH A O +300 O O . HOH D . ? 0.2350 0.2599 0.5823 0.0627 -0.1423 -0.1229 9043 HOH A O +301 O O . HOH D . ? 0.4708 0.2252 0.3816 0.0170 0.0195 -0.0874 9044 HOH A O +302 O O . HOH D . ? 0.6456 0.2599 0.6736 -0.0188 -0.1894 -0.0701 9045 HOH A O +303 O O . HOH D . ? 0.6080 0.2260 0.4028 0.0011 -0.2694 -0.0155 9046 HOH A O +304 O O . HOH D . ? 0.5081 0.4523 0.4215 0.1927 0.1150 0.1727 9047 HOH A O +305 O O . HOH D . ? 0.3868 0.2167 0.5273 -0.0658 -0.0613 -0.0078 9048 HOH A O +306 O O . HOH D . ? 0.4251 0.6640 0.3804 -0.1563 0.0282 -0.0945 9049 HOH A O +307 O O . HOH D . ? 0.4612 0.6151 0.3195 0.0889 -0.0354 -0.0717 9050 HOH A O +308 O O . HOH D . ? 0.3649 0.5341 0.4870 -0.1359 -0.1134 0.1132 9051 HOH A O +309 O O . HOH D . ? 0.6525 0.5317 0.5437 0.1740 -0.0099 -0.0631 9052 HOH A O +310 O O . HOH D . ? 0.5498 0.4832 0.4296 -0.2342 -0.1383 0.1226 9053 HOH A O +311 O O . HOH D . ? 0.4584 0.6234 0.4029 -0.1096 -0.0996 0.1141 9054 HOH A O +312 O O . HOH D . ? 0.4787 0.3088 0.4606 0.0301 -0.0019 0.0898 9055 HOH A O +313 O O . HOH D . ? 0.3634 0.2808 0.3071 0.0167 -0.0148 0.0712 9056 HOH A O +314 O O . HOH D . ? 0.2920 0.3774 0.4948 0.0238 0.0380 0.2161 9057 HOH A O +315 O O . HOH D . ? 0.3295 0.1812 0.3854 -0.0022 -0.0254 0.0204 9058 HOH A O +316 O O . HOH D . ? 0.5871 0.3633 0.3752 0.0723 -0.1502 -0.0295 9059 HOH A O +317 O O . HOH D . ? 0.5565 0.5289 0.4361 -0.2261 -0.0478 0.0306 9060 HOH A O +318 O O . HOH D . ? 0.3292 0.1978 0.2359 -0.0099 0.0710 0.0517 9061 HOH A O +319 O O . HOH D . ? 0.4089 0.5315 0.3516 0.0943 0.2107 0.0888 9062 HOH A O +320 O O . HOH D . ? 0.7202 0.3251 0.4897 -0.0069 -0.2035 -0.1103 9063 HOH A O +321 O O . HOH D . ? 0.3246 0.3798 0.2528 -0.0633 0.0260 0.0029 9064 HOH A O +322 O O . HOH D . ? 0.3560 0.3018 0.4275 0.0335 0.0210 0.1314 9065 HOH A O +323 O O . HOH D . ? 0.6336 0.3950 0.5181 -0.0393 0.0243 0.1408 9066 HOH A O +324 O O . HOH D . ? 0.7867 0.4091 0.6518 -0.0436 -0.0724 0.1087 9067 HOH A O +325 O O . HOH D . ? 0.4304 0.6377 0.3491 0.0585 0.0143 -0.1574 9068 HOH A O +326 O O . HOH D . ? 0.2278 0.2752 0.5367 -0.1028 -0.0270 0.0309 9069 HOH A O +327 O O . HOH D . ? 0.4801 0.4995 0.3400 0.1900 -0.0416 -0.0980 9070 HOH A O +328 O O . HOH D . ? 0.6395 0.5150 0.5337 0.2429 -0.1282 -0.1658 9071 HOH A O +329 O O . HOH D . ? 0.2667 0.3043 0.5235 0.0281 -0.1426 -0.0852 9072 HOH A O +330 O O . HOH D . ? 0.5379 0.3889 0.6364 -0.0427 -0.0189 -0.2103 9073 HOH A O +331 O O . HOH D . ? 0.4586 0.3160 0.3258 -0.2242 -0.0634 0.0348 9074 HOH A O +332 O O . HOH D . ? 0.4797 0.5827 0.6657 -0.2174 0.1069 0.0709 9075 HOH A O +#