diff --git "a/structures/1kd3.cif" "b/structures/1kd3.cif" new file mode 100644--- /dev/null +++ "b/structures/1kd3.cif" @@ -0,0 +1,1896 @@ +data_1KD3 +# +_entry.id 1KD3 +# +_audit_conform.dict_name mmcif_pdbx.dic +_audit_conform.dict_version 5.410 +_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 1KD3 pdb_00001kd3 10.2210/pdb1kd3/pdb +NDB AR0036 ? ? +RCSB RCSB014828 ? ? +WWPDB D_1000014828 ? ? +# +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 +_pdbx_audit_revision_history.part_number +1 'Structure model' 1 0 2003-03-04 ? +2 'Structure model' 1 1 2008-04-27 ? +3 'Structure model' 1 2 2011-07-13 ? +4 'Structure model' 1 3 2024-02-07 ? +5 'Structure model' 1 4 2026-03-04 ? +# +_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' 'Version format compliance' +3 4 'Structure model' 'Data collection' +4 4 'Structure model' 'Database references' +5 4 'Structure model' 'Derived calculations' +6 5 'Structure model' 'Refinement description' +7 5 'Structure model' 'Structure summary' +# +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 4 'Structure model' chem_comp_atom +2 4 'Structure model' chem_comp_bond +3 4 'Structure model' database_2 +4 4 'Structure model' pdbx_struct_conn_angle +5 4 'Structure model' struct_conn +6 4 'Structure model' struct_site +7 5 'Structure model' pdbx_entry_details +8 5 'Structure model' pdbx_initial_refinement_model +9 5 'Structure model' refine +# +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 4 'Structure model' '_database_2.pdbx_DOI' +2 4 'Structure model' '_database_2.pdbx_database_accession' +3 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_auth_asym_id' +4 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_auth_comp_id' +5 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_auth_seq_id' +6 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_asym_id' +7 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_atom_id' +8 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_comp_id' +9 4 'Structure model' '_pdbx_struct_conn_angle.ptnr1_label_seq_id' +10 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_auth_asym_id' +11 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_auth_comp_id' +12 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_auth_seq_id' +13 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_asym_id' +14 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_atom_id' +15 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_comp_id' +16 4 'Structure model' '_pdbx_struct_conn_angle.ptnr3_label_seq_id' +17 4 'Structure model' '_pdbx_struct_conn_angle.value' +18 4 'Structure model' '_struct_conn.pdbx_dist_value' +19 4 'Structure model' '_struct_conn.ptnr1_auth_asym_id' +20 4 'Structure model' '_struct_conn.ptnr1_auth_comp_id' +21 4 'Structure model' '_struct_conn.ptnr1_auth_seq_id' +22 4 'Structure model' '_struct_conn.ptnr1_label_asym_id' +23 4 'Structure model' '_struct_conn.ptnr1_label_atom_id' +24 4 'Structure model' '_struct_conn.ptnr1_label_comp_id' +25 4 'Structure model' '_struct_conn.ptnr1_label_seq_id' +26 4 'Structure model' '_struct_conn.ptnr2_auth_asym_id' +27 4 'Structure model' '_struct_conn.ptnr2_auth_comp_id' +28 4 'Structure model' '_struct_conn.ptnr2_auth_seq_id' +29 4 'Structure model' '_struct_conn.ptnr2_label_asym_id' +30 4 'Structure model' '_struct_conn.ptnr2_label_atom_id' +31 4 'Structure model' '_struct_conn.ptnr2_label_comp_id' +32 4 'Structure model' '_struct_conn.ptnr2_label_seq_id' +33 4 'Structure model' '_struct_site.pdbx_auth_asym_id' +34 4 'Structure model' '_struct_site.pdbx_auth_comp_id' +35 4 'Structure model' '_struct_site.pdbx_auth_seq_id' +36 5 'Structure model' '_refine.pdbx_starting_model' +# +_pdbx_database_status.status_code REL +_pdbx_database_status.entry_id 1KD3 +_pdbx_database_status.recvd_initial_deposition_date 2001-11-12 +_pdbx_database_status.deposit_site NDB +_pdbx_database_status.process_site RCSB +_pdbx_database_status.status_code_sf REL +_pdbx_database_status.SG_entry . +_pdbx_database_status.pdb_format_compatible Y +_pdbx_database_status.status_code_mr ? +_pdbx_database_status.status_code_cs ? +_pdbx_database_status.status_code_nmr_data ? +_pdbx_database_status.methods_development_category ? +# +loop_ +_audit_author.name +_audit_author.pdbx_ordinal +'Kacer, V.' 1 +'Scaringe, S.A.' 2 +'Scarsdale, J.N.' 3 +'Rife, J.P.' 4 +# +_citation.id primary +_citation.title 'Crystal structures of r(GGUCACAGCCC)2.' +_citation.journal_abbrev 'Acta Crystallogr.,Sect.D' +_citation.journal_volume 59 +_citation.page_first 423 +_citation.page_last 432 +_citation.year 2003 +_citation.journal_id_ASTM ABCRE6 +_citation.country DK +_citation.journal_id_ISSN 0907-4449 +_citation.journal_id_CSD 0766 +_citation.book_publisher ? +_citation.pdbx_database_id_PubMed 12595698 +_citation.pdbx_database_id_DOI 10.1107/S0907444902021911 +# +loop_ +_citation_author.citation_id +_citation_author.name +_citation_author.ordinal +_citation_author.identifier_ORCID +primary 'Kacer, V.' 1 ? +primary 'Scaringe, S.A.' 2 ? +primary 'Scarsdale, J.N.' 3 ? +primary 'Rife, J.P.' 4 ? +# +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 syn "5'-R(*GP*GP*UP*CP*AP*CP*AP*GP*CP*CP*C)-3'" 3481.146 2 ? ? ? ? +2 non-polymer syn 'THALLIUM (I) ION' 204.383 2 ? ? ? ? +3 water nat water 18.015 74 ? ? ? ? +# +_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 GGUCACAGCCC +_entity_poly.pdbx_seq_one_letter_code_can GGUCACAGCCC +_entity_poly.pdbx_strand_id A,B +_entity_poly.pdbx_target_identifier ? +# +loop_ +_pdbx_entity_nonpoly.entity_id +_pdbx_entity_nonpoly.name +_pdbx_entity_nonpoly.comp_id +2 'THALLIUM (I) ION' TL +3 water HOH +# +loop_ +_entity_poly_seq.entity_id +_entity_poly_seq.num +_entity_poly_seq.mon_id +_entity_poly_seq.hetero +1 1 G n +1 2 G n +1 3 U n +1 4 C n +1 5 A n +1 6 C n +1 7 A n +1 8 G n +1 9 C n +1 10 C n +1 11 C n +# +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 +TL non-polymer . 'THALLIUM (I) ION' ? 'Tl 1' 204.383 +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 G 1 1 1 G G A . n +A 1 2 G 2 2 2 G G A . n +A 1 3 U 3 3 3 U U A . n +A 1 4 C 4 4 4 C C A . n +A 1 5 A 5 5 5 A A A . n +A 1 6 C 6 6 6 C C A . n +A 1 7 A 7 7 7 A A A . n +A 1 8 G 8 8 8 G G A . n +A 1 9 C 9 9 9 C C A . n +A 1 10 C 10 10 10 C C A . n +A 1 11 C 11 11 11 C C A . n +B 1 1 G 1 1 1 G G B . n +B 1 2 G 2 2 2 G G B . n +B 1 3 U 3 3 3 U U B . n +B 1 4 C 4 4 4 C C B . n +B 1 5 A 5 5 5 A A B . n +B 1 6 C 6 6 6 C C B . n +B 1 7 A 7 7 7 A A B . n +B 1 8 G 8 8 8 G G B . n +B 1 9 C 9 9 9 C C B . n +B 1 10 C 10 10 10 C C B . n +B 1 11 C 11 11 11 C C B . 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 +C 2 TL 1 502 502 TL TL A . +D 2 TL 1 501 501 TL TL B . +E 3 HOH 1 18 18 HOH HOH A . +E 3 HOH 2 19 19 HOH HOH A . +E 3 HOH 3 23 23 HOH HOH A . +E 3 HOH 4 26 26 HOH HOH A . +E 3 HOH 5 31 31 HOH HOH A . +E 3 HOH 6 32 32 HOH HOH A . +E 3 HOH 7 36 36 HOH HOH A . +E 3 HOH 8 37 37 HOH HOH A . +E 3 HOH 9 41 41 HOH HOH A . +E 3 HOH 10 47 47 HOH HOH A . +E 3 HOH 11 48 48 HOH HOH A . +E 3 HOH 12 49 49 HOH HOH A . +E 3 HOH 13 56 56 HOH HOH A . +E 3 HOH 14 64 64 HOH HOH A . +E 3 HOH 15 66 66 HOH HOH A . +E 3 HOH 16 67 67 HOH HOH A . +E 3 HOH 17 69 69 HOH HOH A . +E 3 HOH 18 73 73 HOH HOH A . +E 3 HOH 19 78 78 HOH HOH A . +E 3 HOH 20 80 80 HOH HOH A . +E 3 HOH 21 82 82 HOH HOH A . +E 3 HOH 22 83 83 HOH HOH A . +E 3 HOH 23 85 85 HOH HOH A . +E 3 HOH 24 86 86 HOH HOH A . +E 3 HOH 25 115 115 HOH HOH A . +E 3 HOH 26 121 121 HOH HOH A . +E 3 HOH 27 131 131 HOH HOH A . +E 3 HOH 28 169 169 HOH HOH A . +E 3 HOH 29 173 173 HOH HOH A . +E 3 HOH 30 218 218 HOH HOH A . +E 3 HOH 31 310 310 HOH HOH A . +E 3 HOH 32 317 317 HOH HOH A . +E 3 HOH 33 318 318 HOH HOH A . +E 3 HOH 34 412 412 HOH HOH A . +F 3 HOH 1 14 14 HOH HOH B . +F 3 HOH 2 16 16 HOH HOH B . +F 3 HOH 3 17 17 HOH HOH B . +F 3 HOH 4 20 20 HOH HOH B . +F 3 HOH 5 22 22 HOH HOH B . +F 3 HOH 6 25 25 HOH HOH B . +F 3 HOH 7 30 30 HOH HOH B . +F 3 HOH 8 34 34 HOH HOH B . +F 3 HOH 9 35 35 HOH HOH B . +F 3 HOH 10 38 38 HOH HOH B . +F 3 HOH 11 39 39 HOH HOH B . +F 3 HOH 12 40 40 HOH HOH B . +F 3 HOH 13 42 42 HOH HOH B . +F 3 HOH 14 45 45 HOH HOH B . +F 3 HOH 15 55 55 HOH HOH B . +F 3 HOH 16 57 57 HOH HOH B . +F 3 HOH 17 58 58 HOH HOH B . +F 3 HOH 18 59 59 HOH HOH B . +F 3 HOH 19 60 60 HOH HOH B . +F 3 HOH 20 61 61 HOH HOH B . +F 3 HOH 21 68 68 HOH HOH B . +F 3 HOH 22 70 70 HOH HOH B . +F 3 HOH 23 72 72 HOH HOH B . +F 3 HOH 24 74 74 HOH HOH B . +F 3 HOH 25 77 77 HOH HOH B . +F 3 HOH 26 79 79 HOH HOH B . +F 3 HOH 27 87 87 HOH HOH B . +F 3 HOH 28 112 112 HOH HOH B . +F 3 HOH 29 124 124 HOH HOH B . +F 3 HOH 30 142 142 HOH HOH B . +F 3 HOH 31 157 157 HOH HOH B . +F 3 HOH 32 161 161 HOH HOH B . +F 3 HOH 33 172 172 HOH HOH B . +F 3 HOH 34 215 215 HOH HOH B . +F 3 HOH 35 311 311 HOH HOH B . +F 3 HOH 36 314 314 HOH HOH B . +F 3 HOH 37 315 315 HOH HOH B . +F 3 HOH 38 316 316 HOH HOH B . +F 3 HOH 39 319 319 HOH HOH B . +F 3 HOH 40 411 411 HOH HOH B . +# +loop_ +_software.name +_software.classification +_software.version +_software.citation_id +_software.pdbx_ordinal +DENZO 'data reduction' . ? 1 +SCALEPACK 'data scaling' . ? 2 +CNS refinement . ? 3 +CNS phasing . ? 4 +# +_cell.entry_id 1KD3 +_cell.length_a 44.232 +_cell.length_b 44.232 +_cell.length_c 49.870 +_cell.angle_alpha 90.00 +_cell.angle_beta 90.00 +_cell.angle_gamma 90.00 +_cell.Z_PDB 8 +_cell.pdbx_unique_axis ? +# +_symmetry.entry_id 1KD3 +_symmetry.space_group_name_H-M 'P 43' +_symmetry.pdbx_full_space_group_name_H-M ? +_symmetry.cell_setting tetragonal +_symmetry.Int_Tables_number 78 +# +_exptl.entry_id 1KD3 +_exptl.method 'X-RAY DIFFRACTION' +_exptl.crystals_number 1 +# +_exptl_crystal.id 1 +_exptl_crystal.density_meas ? +_exptl_crystal.density_percent_sol 61.9 +_exptl_crystal.density_Matthews 3.25 +_exptl_crystal.description ? +# +_exptl_crystal_grow.crystal_id 1 +_exptl_crystal_grow.method 'VAPOR DIFFUSION, HANGING DROP' +_exptl_crystal_grow.temp 293 +_exptl_crystal_grow.temp_details ? +_exptl_crystal_grow.pH 6.4 +_exptl_crystal_grow.pdbx_details +'50 mM tris HCl (pH 6.4), 1.4 M (NH4)2SO4, 20 mM MgCl2, 18 mM spermine, neomycin B, pH 6.4, VAPOR DIFFUSION, HANGING DROP at 293K' +_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.conc +_exptl_crystal_grow_comp.volume +_exptl_crystal_grow_comp.details +1 1 1 'tris HCl' ? ? ? +1 2 1 '(NH4)2SO4' ? ? ? +1 3 1 MgCl2 ? ? ? +1 4 1 spermine ? ? ? +1 5 1 'neomycin B' ? ? ? +1 6 2 'tris HCl' ? ? ? +1 7 2 '(NH4)2SO4' ? ? ? +1 8 2 MgCl2 ? ? ? +1 9 2 spermine ? ? ? +# +_diffrn.id 1 +_diffrn.ambient_temp 98 +_diffrn.ambient_temp_details ? +_diffrn.crystal_id 1 +# +_diffrn_detector.diffrn_id 1 +_diffrn_detector.detector 'IMAGE PLATE' +_diffrn_detector.type 'RIGAKU RAXIS IIC' +_diffrn_detector.pdbx_collection_date 2000-05-31 +_diffrn_detector.details 'Osmic confocal optics' +# +_diffrn_radiation.diffrn_id 1 +_diffrn_radiation.wavelength_id 1 +_diffrn_radiation.pdbx_monochromatic_or_laue_m_l M +_diffrn_radiation.monochromator 'Osmic confocal optics' +_diffrn_radiation.pdbx_diffrn_protocol 'SINGLE WAVELENGTH' +_diffrn_radiation.pdbx_scattering_type x-ray +# +_diffrn_radiation_wavelength.id 1 +_diffrn_radiation_wavelength.wavelength 1.5418 +_diffrn_radiation_wavelength.wt 1.0 +# +_diffrn_source.diffrn_id 1 +_diffrn_source.source 'ROTATING ANODE' +_diffrn_source.type RIGAKU +_diffrn_source.pdbx_synchrotron_site ? +_diffrn_source.pdbx_synchrotron_beamline ? +_diffrn_source.pdbx_wavelength ? +_diffrn_source.pdbx_wavelength_list 1.5418 +# +_reflns.entry_id 1KD3 +_reflns.observed_criterion_sigma_I -3 +_reflns.observed_criterion_sigma_F ? +_reflns.d_resolution_low 99 +_reflns.d_resolution_high 1.80 +_reflns.number_obs 9145 +_reflns.number_all 9161 +_reflns.percent_possible_obs 99.8 +_reflns.pdbx_Rmerge_I_obs 0.102 +_reflns.pdbx_Rsym_value ? +_reflns.pdbx_netI_over_sigmaI 28.7 +_reflns.B_iso_Wilson_estimate 30.2 +_reflns.pdbx_redundancy 9.9 +_reflns.R_free_details ? +_reflns.pdbx_diffrn_id 1 +_reflns.pdbx_ordinal 1 +_reflns.pdbx_CC_half ? +_reflns.pdbx_CC_star ? +_reflns.pdbx_Rpim_I_all ? +_reflns.pdbx_Rrim_I_all ? +# +_reflns_shell.d_res_high 1.80 +_reflns_shell.d_res_low 1.83 +_reflns_shell.percent_possible_all 100 +_reflns_shell.Rmerge_I_obs 0.51 +_reflns_shell.pdbx_Rsym_value ? +_reflns_shell.meanI_over_sigI_obs 3.7 +_reflns_shell.pdbx_redundancy 9.3 +_reflns_shell.percent_possible_obs ? +_reflns_shell.number_unique_all 447 +_reflns_shell.pdbx_diffrn_id ? +_reflns_shell.pdbx_ordinal 1 +_reflns_shell.number_measured_obs ? +_reflns_shell.number_unique_obs ? +_reflns_shell.pdbx_CC_half ? +_reflns_shell.pdbx_CC_star ? +_reflns_shell.pdbx_Rpim_I_all ? +_reflns_shell.pdbx_Rrim_I_all ? +# +_refine.entry_id 1KD3 +_refine.ls_number_reflns_obs 8800 +_refine.ls_number_reflns_all ? +_refine.pdbx_ls_sigma_I ? +_refine.pdbx_ls_sigma_F 2.0 +_refine.pdbx_data_cutoff_high_absF 1381692.88 +_refine.pdbx_data_cutoff_low_absF 0.000000 +_refine.ls_d_res_low 21.72 +_refine.ls_d_res_high 1.80 +_refine.ls_percent_reflns_obs 97.9 +_refine.ls_R_factor_obs 0.215 +_refine.ls_R_factor_all ? +_refine.ls_R_factor_R_work 0.215 +_refine.ls_R_factor_R_free 0.241 +_refine.ls_R_factor_R_free_error 0.008 +_refine.ls_R_factor_R_free_error_details ? +_refine.ls_percent_reflns_R_free 10.4 +_refine.ls_number_reflns_R_free 911 +_refine.ls_number_parameters ? +_refine.ls_number_restraints ? +_refine.occupancy_min ? +_refine.occupancy_max ? +_refine.B_iso_mean 24.8 +_refine.aniso_B[1][1] 0.88 +_refine.aniso_B[2][2] 0.88 +_refine.aniso_B[3][3] -1.76 +_refine.aniso_B[1][2] 0.00 +_refine.aniso_B[1][3] 0.00 +_refine.aniso_B[2][3] 0.00 +_refine.solvent_model_details 'FLAT MODEL' +_refine.solvent_model_param_ksol 0.573747 +_refine.solvent_model_param_bsol 74.6805 +_refine.pdbx_ls_cross_valid_method THROUGHOUT +_refine.details ? +_refine.pdbx_starting_model 1KD5 +_refine.pdbx_method_to_determine_struct 'MOLECULAR REPLACEMENT' +_refine.pdbx_isotropic_thermal_model RESTRAINED +_refine.pdbx_stereochemistry_target_values ? +_refine.pdbx_stereochem_target_val_spec_case ? +_refine.pdbx_R_Free_selection_details RANDOM +_refine.pdbx_overall_ESU_R_Free ? +_refine.overall_SU_B ? +_refine.ls_redundancy_reflns_obs ? +_refine.correlation_coeff_Fo_to_Fc ? +_refine.overall_SU_R_Cruickshank_DPI ? +_refine.overall_SU_R_free ? +_refine.overall_SU_ML ? +_refine.pdbx_overall_ESU_R ? +_refine.pdbx_data_cutoff_high_rms_absF ? +_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.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine.pdbx_diffrn_id 1 +_refine.pdbx_TLS_residual_ADP_flag ? +_refine.pdbx_overall_phase_error ? +_refine.pdbx_overall_SU_R_free_Cruickshank_DPI ? +_refine.pdbx_overall_SU_R_Blow_DPI ? +_refine.pdbx_overall_SU_R_free_Blow_DPI ? +# +_refine_analyze.entry_id 1KD3 +_refine_analyze.Luzzati_coordinate_error_obs 0.22 +_refine_analyze.Luzzati_sigma_a_obs 0.17 +_refine_analyze.Luzzati_d_res_low_obs 5.00 +_refine_analyze.Luzzati_coordinate_error_free 0.27 +_refine_analyze.Luzzati_sigma_a_free 0.22 +_refine_analyze.Luzzati_d_res_low_free ? +_refine_analyze.number_disordered_residues ? +_refine_analyze.occupancy_sum_hydrogen ? +_refine_analyze.occupancy_sum_non_hydrogen ? +_refine_analyze.pdbx_refine_id 'X-RAY DIFFRACTION' +# +_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 460 +_refine_hist.pdbx_number_atoms_ligand 2 +_refine_hist.number_atoms_solvent 74 +_refine_hist.number_atoms_total 536 +_refine_hist.d_res_high 1.80 +_refine_hist.d_res_low 21.72 +# +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 +c_bond_d 0.004 ? ? ? 'X-RAY DIFFRACTION' ? +c_bond_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +c_bond_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_d ? ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_deg 0.8 ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_deg_na ? ? ? ? 'X-RAY DIFFRACTION' ? +c_angle_deg_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +c_dihedral_angle_d 11.1 ? ? ? 'X-RAY DIFFRACTION' ? +c_dihedral_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +c_dihedral_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +c_improper_angle_d 1.18 ? ? ? 'X-RAY DIFFRACTION' ? +c_improper_angle_d_na ? ? ? ? 'X-RAY DIFFRACTION' ? +c_improper_angle_d_prot ? ? ? ? 'X-RAY DIFFRACTION' ? +c_mcbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? +c_mcangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? +c_scbond_it ? ? ? ? 'X-RAY DIFFRACTION' ? +c_scangle_it ? ? ? ? 'X-RAY DIFFRACTION' ? +# +_refine_ls_shell.pdbx_total_number_of_bins_used 6 +_refine_ls_shell.d_res_high 1.80 +_refine_ls_shell.d_res_low 1.91 +_refine_ls_shell.number_reflns_R_work 1288 +_refine_ls_shell.R_factor_R_work 0.266 +_refine_ls_shell.percent_reflns_obs 96.0 +_refine_ls_shell.R_factor_R_free 0.3 +_refine_ls_shell.R_factor_R_free_error 0.026 +_refine_ls_shell.percent_reflns_R_free 9.6 +_refine_ls_shell.number_reflns_R_free 136 +_refine_ls_shell.redundancy_reflns_obs ? +_refine_ls_shell.pdbx_refine_id 'X-RAY DIFFRACTION' +_refine_ls_shell.number_reflns_all ? +_refine_ls_shell.R_factor_all ? +_refine_ls_shell.R_factor_obs ? +_refine_ls_shell.number_reflns_obs ? +# +loop_ +_pdbx_xplor_file.serial_no +_pdbx_xplor_file.param_file +_pdbx_xplor_file.topol_file +_pdbx_xplor_file.pdbx_refine_id +1 DNA-RNA_REP.PARAM DNA-RNA.TOP 'X-RAY DIFFRACTION' +2 WATER_REP.PARAM WATER.TOP 'X-RAY DIFFRACTION' +3 ION.PARAM ION.TOP 'X-RAY DIFFRACTION' +# +_database_PDB_matrix.entry_id 1KD3 +_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] 0.00000 +_database_PDB_matrix.origx_vector[2] 0.00000 +_database_PDB_matrix.origx_vector[3] 0.00000 +# +_struct.entry_id 1KD3 +_struct.title 'The Crystal Structure of r(GGUCACAGCCC)2, Thallium form' +_struct.pdbx_model_details ? +_struct.pdbx_CASP_flag ? +_struct.pdbx_model_type_details ? +# +_struct_keywords.entry_id 1KD3 +_struct_keywords.pdbx_keywords RNA +_struct_keywords.text 'RNA duplex, metal binding, RNA' +# +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 1 ? +C N N 2 ? +D N N 2 ? +E N N 3 ? +F N N 3 ? +# +_struct_ref.id 1 +_struct_ref.entity_id 1 +_struct_ref.db_name PDB +_struct_ref.db_code 1KD3 +_struct_ref.pdbx_db_accession 1KD3 +_struct_ref.pdbx_db_isoform ? +_struct_ref.pdbx_seq_one_letter_code ? +_struct_ref.pdbx_align_begin ? +# +loop_ +_struct_ref_seq.align_id +_struct_ref_seq.ref_id +_struct_ref_seq.pdbx_PDB_id_code +_struct_ref_seq.pdbx_strand_id +_struct_ref_seq.seq_align_beg +_struct_ref_seq.pdbx_seq_align_beg_ins_code +_struct_ref_seq.seq_align_end +_struct_ref_seq.pdbx_seq_align_end_ins_code +_struct_ref_seq.pdbx_db_accession +_struct_ref_seq.db_align_beg +_struct_ref_seq.pdbx_db_align_beg_ins_code +_struct_ref_seq.db_align_end +_struct_ref_seq.pdbx_db_align_end_ins_code +_struct_ref_seq.pdbx_auth_seq_align_beg +_struct_ref_seq.pdbx_auth_seq_align_end +1 1 1KD3 A 1 ? 11 ? 1KD3 1 ? 11 ? 1 11 +2 1 1KD3 B 1 ? 11 ? 1KD3 1 ? 11 ? 1 11 +# +_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 +_pdbx_struct_assembly_gen.asym_id_list A,B,C,D,E,F +# +_pdbx_struct_oper_list.id 1 +_pdbx_struct_oper_list.type 'identity operation' +_pdbx_struct_oper_list.name 1_555 +_pdbx_struct_oper_list.symmetry_operation x,y,z +_pdbx_struct_oper_list.matrix[1][1] 1.0000000000 +_pdbx_struct_oper_list.matrix[1][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[1][3] 0.0000000000 +_pdbx_struct_oper_list.vector[1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[2][2] 1.0000000000 +_pdbx_struct_oper_list.matrix[2][3] 0.0000000000 +_pdbx_struct_oper_list.vector[2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][1] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][2] 0.0000000000 +_pdbx_struct_oper_list.matrix[3][3] 1.0000000000 +_pdbx_struct_oper_list.vector[3] 0.0000000000 +# +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 ? ? A C 4 O2 ? ? ? 1_555 C TL . TL ? ? A C 4 A TL 502 1_555 ? ? ? ? ? ? ? 2.558 ? ? +metalc2 metalc ? ? A C 4 N3 ? ? ? 1_555 C TL . TL ? ? A C 4 A TL 502 1_555 ? ? ? ? ? ? ? 3.273 ? ? +metalc3 metalc ? ? A A 7 N7 ? ? ? 1_555 D TL . TL ? ? A A 7 B TL 501 1_555 ? ? ? ? ? ? ? 2.972 ? ? +metalc4 metalc ? ? A G 8 O6 ? ? ? 1_555 D TL . TL ? ? A G 8 B TL 501 1_555 ? ? ? ? ? ? ? 3.215 ? ? +metalc5 metalc ? ? E HOH . O ? ? ? 1_555 D TL . TL ? ? A HOH 19 B TL 501 1_555 ? ? ? ? ? ? ? 2.991 ? ? +metalc6 metalc ? ? C TL . TL ? ? ? 1_555 B A 7 N7 ? ? A TL 502 B A 7 1_555 ? ? ? ? ? ? ? 2.929 ? ? +metalc7 metalc ? ? C TL . TL ? ? ? 1_555 B G 8 O6 ? ? A TL 502 B G 8 1_555 ? ? ? ? ? ? ? 3.199 ? ? +metalc8 metalc ? ? C TL . TL ? ? ? 1_555 F HOH . O ? ? A TL 502 B HOH 20 1_555 ? ? ? ? ? ? ? 3.050 ? ? +metalc9 metalc ? ? B C 4 O2 ? ? ? 1_555 D TL . TL ? ? B C 4 B TL 501 1_555 ? ? ? ? ? ? ? 2.607 ? ? +metalc10 metalc ? ? B C 4 N3 ? ? ? 1_555 D TL . TL ? ? B C 4 B TL 501 1_555 ? ? ? ? ? ? ? 3.261 ? ? +hydrog1 hydrog ? ? A G 1 N1 ? ? ? 1_555 B C 10 N3 ? ? A G 1 B C 10 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog2 hydrog ? ? A G 1 N2 ? ? ? 1_555 B C 10 O2 ? ? A G 1 B C 10 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog3 hydrog ? ? A G 1 O6 ? ? ? 1_555 B C 10 N4 ? ? A G 1 B C 10 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog4 hydrog ? ? A G 2 N1 ? ? ? 1_555 B C 9 N3 ? ? A G 2 B C 9 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog5 hydrog ? ? A G 2 N2 ? ? ? 1_555 B C 9 O2 ? ? A G 2 B C 9 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog6 hydrog ? ? A G 2 O6 ? ? ? 1_555 B C 9 N4 ? ? A G 2 B C 9 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog7 hydrog ? ? A U 3 N3 ? ? ? 1_555 B G 8 O6 ? ? A U 3 B G 8 1_555 ? ? ? ? ? ? TYPE_28_PAIR ? ? ? +hydrog8 hydrog ? ? A U 3 O2 ? ? ? 1_555 B G 8 N1 ? ? A U 3 B G 8 1_555 ? ? ? ? ? ? TYPE_28_PAIR ? ? ? +hydrog9 hydrog ? ? A C 4 O2 ? ? ? 1_555 B A 7 N6 ? ? A C 4 B A 7 1_555 ? ? ? ? ? ? 'C-A MISPAIR' ? ? ? +hydrog10 hydrog ? ? A A 5 N6 ? ? ? 1_555 B C 6 N3 ? ? A A 5 B C 6 1_555 ? ? ? ? ? ? TYPE_25_PAIR ? ? ? +hydrog11 hydrog ? ? A A 5 N7 ? ? ? 1_555 B C 6 N4 ? ? A A 5 B C 6 1_555 ? ? ? ? ? ? TYPE_25_PAIR ? ? ? +hydrog12 hydrog ? ? A C 6 N3 ? ? ? 1_555 B A 5 N6 ? ? A C 6 B A 5 1_555 ? ? ? ? ? ? TYPE_25_PAIR ? ? ? +hydrog13 hydrog ? ? A C 6 N4 ? ? ? 1_555 B A 5 N7 ? ? A C 6 B A 5 1_555 ? ? ? ? ? ? TYPE_25_PAIR ? ? ? +hydrog14 hydrog ? ? A A 7 N6 ? ? ? 1_555 B C 4 O2 ? ? A A 7 B C 4 1_555 ? ? ? ? ? ? 'A-C MISPAIR' ? ? ? +hydrog15 hydrog ? ? A G 8 N1 ? ? ? 1_555 B U 3 O2 ? ? A G 8 B U 3 1_555 ? ? ? ? ? ? TYPE_28_PAIR ? ? ? +hydrog16 hydrog ? ? A G 8 O6 ? ? ? 1_555 B U 3 N3 ? ? A G 8 B U 3 1_555 ? ? ? ? ? ? TYPE_28_PAIR ? ? ? +hydrog17 hydrog ? ? A C 9 N3 ? ? ? 1_555 B G 2 N1 ? ? A C 9 B G 2 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog18 hydrog ? ? A C 9 N4 ? ? ? 1_555 B G 2 O6 ? ? A C 9 B G 2 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog19 hydrog ? ? A C 9 O2 ? ? ? 1_555 B G 2 N2 ? ? A C 9 B G 2 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog20 hydrog ? ? A C 10 N3 ? ? ? 1_555 B G 1 N1 ? ? A C 10 B G 1 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog21 hydrog ? ? A C 10 N4 ? ? ? 1_555 B G 1 O6 ? ? A C 10 B G 1 1_555 ? ? ? ? ? ? WATSON-CRICK ? ? ? +hydrog22 hydrog ? ? A C 10 O2 ? ? ? 1_555 B G 1 N2 ? ? A C 10 B G 1 1_555 ? ? ? ? ? ? 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 O2 ? A C 4 ? A C 4 ? 1_555 TL ? C TL . ? A TL 502 ? 1_555 N3 ? A C 4 ? A C 4 ? 1_555 43.5 ? +2 O2 ? A C 4 ? A C 4 ? 1_555 TL ? C TL . ? A TL 502 ? 1_555 N7 ? B A 7 ? B A 7 ? 1_555 95.8 ? +3 N3 ? A C 4 ? A C 4 ? 1_555 TL ? C TL . ? A TL 502 ? 1_555 N7 ? B A 7 ? B A 7 ? 1_555 137.9 ? +4 O2 ? A C 4 ? A C 4 ? 1_555 TL ? C TL . ? A TL 502 ? 1_555 O6 ? B G 8 ? B G 8 ? 1_555 80.3 ? +5 N3 ? A C 4 ? A C 4 ? 1_555 TL ? C TL . ? A TL 502 ? 1_555 O6 ? B G 8 ? B G 8 ? 1_555 94.1 ? +6 N7 ? B A 7 ? B A 7 ? 1_555 TL ? C TL . ? A TL 502 ? 1_555 O6 ? B G 8 ? B G 8 ? 1_555 87.0 ? +7 O2 ? A C 4 ? A C 4 ? 1_555 TL ? C TL . ? A TL 502 ? 1_555 O ? F HOH . ? B HOH 20 ? 1_555 138.2 ? +8 N3 ? A C 4 ? A C 4 ? 1_555 TL ? C TL . ? A TL 502 ? 1_555 O ? F HOH . ? B HOH 20 ? 1_555 102.3 ? +9 N7 ? B A 7 ? B A 7 ? 1_555 TL ? C TL . ? A TL 502 ? 1_555 O ? F HOH . ? B HOH 20 ? 1_555 106.6 ? +10 O6 ? B G 8 ? B G 8 ? 1_555 TL ? C TL . ? A TL 502 ? 1_555 O ? F HOH . ? B HOH 20 ? 1_555 134.5 ? +11 N7 ? A A 7 ? A A 7 ? 1_555 TL ? D TL . ? B TL 501 ? 1_555 O6 ? A G 8 ? A G 8 ? 1_555 85.2 ? +12 N7 ? A A 7 ? A A 7 ? 1_555 TL ? D TL . ? B TL 501 ? 1_555 O ? E HOH . ? A HOH 19 ? 1_555 107.1 ? +13 O6 ? A G 8 ? A G 8 ? 1_555 TL ? D TL . ? B TL 501 ? 1_555 O ? E HOH . ? A HOH 19 ? 1_555 133.4 ? +14 N7 ? A A 7 ? A A 7 ? 1_555 TL ? D TL . ? B TL 501 ? 1_555 O2 ? B C 4 ? B C 4 ? 1_555 93.0 ? +15 O6 ? A G 8 ? A G 8 ? 1_555 TL ? D TL . ? B TL 501 ? 1_555 O2 ? B C 4 ? B C 4 ? 1_555 80.5 ? +16 O ? E HOH . ? A HOH 19 ? 1_555 TL ? D TL . ? B TL 501 ? 1_555 O2 ? B C 4 ? B C 4 ? 1_555 140.7 ? +17 N7 ? A A 7 ? A A 7 ? 1_555 TL ? D TL . ? B TL 501 ? 1_555 N3 ? B C 4 ? B C 4 ? 1_555 135.5 ? +18 O6 ? A G 8 ? A G 8 ? 1_555 TL ? D TL . ? B TL 501 ? 1_555 N3 ? B C 4 ? B C 4 ? 1_555 94.5 ? +19 O ? E HOH . ? A HOH 19 ? 1_555 TL ? D TL . ? B TL 501 ? 1_555 N3 ? B C 4 ? B C 4 ? 1_555 105.0 ? +20 O2 ? B C 4 ? B C 4 ? 1_555 TL ? D TL . ? B TL 501 ? 1_555 N3 ? B C 4 ? B C 4 ? 1_555 43.7 ? +# +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 B TL 501 ? 5 'BINDING SITE FOR RESIDUE TL B 501' +AC2 Software A TL 502 ? 5 'BINDING SITE FOR RESIDUE TL A 502' +# +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 5 A A 7 ? A A 7 . ? 1_555 ? +2 AC1 5 G A 8 ? G A 8 . ? 1_555 ? +3 AC1 5 HOH E . ? HOH A 19 . ? 1_555 ? +4 AC1 5 U B 3 ? U B 3 . ? 1_555 ? +5 AC1 5 C B 4 ? C B 4 . ? 1_555 ? +6 AC2 5 U A 3 ? U A 3 . ? 1_555 ? +7 AC2 5 C A 4 ? C A 4 . ? 1_555 ? +8 AC2 5 A B 7 ? A B 7 . ? 1_555 ? +9 AC2 5 G B 8 ? G B 8 . ? 1_555 ? +10 AC2 5 HOH F . ? HOH B 20 . ? 1_555 ? +# +_pdbx_entry_details.entry_id 1KD3 +_pdbx_entry_details.compound_details ? +_pdbx_entry_details.source_details ? +_pdbx_entry_details.nonpolymer_details ? +_pdbx_entry_details.sequence_details ? +_pdbx_entry_details.has_ligand_of_interest ? +_pdbx_entry_details.has_protein_modification N +# +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 +TL TL TL 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 +1KD3 'double helix' +1KD3 'a-form double helix' +1KD3 '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 G 1 1_555 B C 10 1_555 -0.165 -0.158 -0.110 -6.598 -6.007 -0.623 1 A_G1:C10_B A 1 ? B 10 ? 19 1 +1 A G 2 1_555 B C 9 1_555 -0.194 -0.154 -0.198 -14.336 -13.882 1.558 2 A_G2:C9_B A 2 ? B 9 ? 19 1 +1 A U 3 1_555 B G 8 1_555 2.398 -0.711 0.160 -10.110 -3.201 -3.123 3 A_U3:G8_B A 3 ? B 8 ? 28 ? +1 A C 4 1_555 B A 7 1_555 6.857 -4.369 0.532 -8.398 6.152 -8.519 4 A_C4:A7_B A 4 ? B 7 ? ? 6 +1 A A 5 1_555 B C 6 1_555 -3.126 -0.078 0.031 -1.558 -6.894 -97.071 5 A_A5:C6_B A 5 ? B 6 ? 25 4 +1 A C 6 1_555 B A 5 1_555 3.008 -0.017 0.079 2.775 -7.302 -97.676 6 A_C6:A5_B A 6 ? B 5 ? 25 4 +1 A A 7 1_555 B C 4 1_555 -6.847 -4.404 0.591 10.007 6.490 -8.696 7 A_A7:C4_B A 7 ? B 4 ? ? 6 +1 A G 8 1_555 B U 3 1_555 -2.408 -0.690 0.106 10.663 -3.013 -3.288 8 A_G8:U3_B A 8 ? B 3 ? 28 ? +1 A C 9 1_555 B G 2 1_555 0.307 -0.144 -0.132 12.743 -13.160 1.657 9 A_C9:G2_B A 9 ? B 2 ? 19 1 +1 A C 10 1_555 B G 1 1_555 0.268 -0.115 -0.051 6.729 -6.095 2.058 10 A_C10:G1_B A 10 ? B 1 ? 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 G 1 1_555 B C 10 1_555 A G 2 1_555 B C 9 1_555 -0.036 -2.090 3.440 2.459 6.071 31.968 -4.769 0.488 2.992 10.881 -4.407 +32.615 1 AA_G1G2:C9C10_BB A 1 ? B 10 ? A 2 ? B 9 ? +1 A G 2 1_555 B C 9 1_555 A U 3 1_555 B G 8 1_555 0.005 -1.373 3.174 -0.062 2.022 42.203 -2.103 -0.014 3.108 2.806 0.086 +42.250 2 AA_G2U3:G8C9_BB A 2 ? B 9 ? A 3 ? B 8 ? +1 A U 3 1_555 B G 8 1_555 A C 4 1_555 B A 7 1_555 0.355 -1.197 3.256 6.666 5.944 58.257 -1.519 -0.023 3.151 6.066 -6.803 +58.878 3 AA_U3C4:A7G8_BB A 3 ? B 8 ? A 4 ? B 7 ? +1 A C 4 1_555 B A 7 1_555 A A 5 1_555 B C 6 1_555 -5.369 -0.991 2.847 4.062 -1.631 -13.585 5.625 -17.545 4.119 6.674 16.617 +-14.270 4 AA_C4A5:C6A7_BB A 4 ? B 7 ? A 5 ? B 6 ? +1 A A 5 1_555 B C 6 1_555 A C 6 1_555 B A 5 1_555 -0.039 -3.866 3.165 -0.538 -5.608 67.304 -3.261 0.014 3.440 -5.051 0.485 +67.512 5 AA_A5C6:A5C6_BB A 5 ? B 6 ? A 6 ? B 5 ? +1 A C 6 1_555 B A 5 1_555 A A 7 1_555 B C 4 1_555 5.399 -1.029 2.781 -3.816 -2.792 -12.756 7.322 18.725 3.907 12.040 -16.455 +-13.601 6 AA_C6A7:C4A5_BB A 6 ? B 5 ? A 7 ? B 4 ? +1 A A 7 1_555 B C 4 1_555 A G 8 1_555 B U 3 1_555 -0.352 -1.190 3.317 -6.263 6.613 58.538 -1.542 0.037 3.197 6.719 6.362 +59.180 7 AA_A7G8:U3C4_BB A 7 ? B 4 ? A 8 ? B 3 ? +1 A G 8 1_555 B U 3 1_555 A C 9 1_555 B G 2 1_555 0.007 -1.373 3.233 -0.729 1.827 42.596 -2.068 -0.081 3.174 2.513 1.003 +42.639 8 AA_G8C9:G2U3_BB A 8 ? B 3 ? A 9 ? B 2 ? +1 A C 9 1_555 B G 2 1_555 A C 10 1_555 B G 1 1_555 0.040 -2.074 3.383 -2.073 5.351 31.886 -4.645 -0.430 2.996 9.642 3.736 +32.385 9 AA_C9C10:G1G2_BB A 9 ? B 2 ? A 10 ? B 1 ? +# +_pdbx_initial_refinement_model.accession_code 1KD5 +_pdbx_initial_refinement_model.details 'r(GGUCACAGCCC)2 metal free form' +_pdbx_initial_refinement_model.entity_id_list 1 +_pdbx_initial_refinement_model.id 1 +_pdbx_initial_refinement_model.source_name PDB +_pdbx_initial_refinement_model.type 'experimental model' +# +_atom_sites.entry_id 1KD3 +_atom_sites.fract_transf_matrix[1][1] 0.022608 +_atom_sites.fract_transf_matrix[1][2] 0.000000 +_atom_sites.fract_transf_matrix[1][3] 0.000000 +_atom_sites.fract_transf_matrix[2][1] 0.000000 +_atom_sites.fract_transf_matrix[2][2] 0.022608 +_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] 0.020052 +_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 +N +O +P +TL +# +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'" . G A 1 1 ? 12.532 2.206 66.591 1.00 25.25 ? 1 G A "O5'" 1 +ATOM 2 C "C5'" . G A 1 1 ? 13.262 3.416 66.421 1.00 23.30 ? 1 G A "C5'" 1 +ATOM 3 C "C4'" . G A 1 1 ? 12.709 4.540 67.262 1.00 23.66 ? 1 G A "C4'" 1 +ATOM 4 O "O4'" . G A 1 1 ? 11.295 4.711 66.972 1.00 22.90 ? 1 G A "O4'" 1 +ATOM 5 C "C3'" . G A 1 1 ? 12.742 4.309 68.763 1.00 23.07 ? 1 G A "C3'" 1 +ATOM 6 O "O3'" . G A 1 1 ? 14.013 4.617 69.316 1.00 23.49 ? 1 G A "O3'" 1 +ATOM 7 C "C2'" . G A 1 1 ? 11.665 5.269 69.240 1.00 21.63 ? 1 G A "C2'" 1 +ATOM 8 O "O2'" . G A 1 1 ? 12.099 6.615 69.230 1.00 23.52 ? 1 G A "O2'" 1 +ATOM 9 C "C1'" . G A 1 1 ? 10.599 5.048 68.166 1.00 21.60 ? 1 G A "C1'" 1 +ATOM 10 N N9 . G A 1 1 ? 9.756 3.914 68.527 1.00 19.81 ? 1 G A N9 1 +ATOM 11 C C8 . G A 1 1 ? 9.684 2.693 67.903 1.00 20.60 ? 1 G A C8 1 +ATOM 12 N N7 . G A 1 1 ? 8.868 1.861 68.496 1.00 19.84 ? 1 G A N7 1 +ATOM 13 C C5 . G A 1 1 ? 8.369 2.581 69.572 1.00 20.59 ? 1 G A C5 1 +ATOM 14 C C6 . G A 1 1 ? 7.456 2.197 70.594 1.00 19.51 ? 1 G A C6 1 +ATOM 15 O O6 . G A 1 1 ? 6.894 1.108 70.750 1.00 20.01 ? 1 G A O6 1 +ATOM 16 N N1 . G A 1 1 ? 7.225 3.238 71.491 1.00 18.69 ? 1 G A N1 1 +ATOM 17 C C2 . G A 1 1 ? 7.800 4.489 71.417 1.00 20.44 ? 1 G A C2 1 +ATOM 18 N N2 . G A 1 1 ? 7.456 5.368 72.376 1.00 20.14 ? 1 G A N2 1 +ATOM 19 N N3 . G A 1 1 ? 8.655 4.853 70.472 1.00 21.09 ? 1 G A N3 1 +ATOM 20 C C4 . G A 1 1 ? 8.895 3.856 69.594 1.00 20.00 ? 1 G A C4 1 +ATOM 21 P P . G A 1 2 ? 14.510 3.846 70.638 1.00 26.05 ? 2 G A P 1 +ATOM 22 O OP1 . G A 1 2 ? 15.920 4.249 70.878 1.00 25.50 ? 2 G A OP1 1 +ATOM 23 O OP2 . G A 1 2 ? 14.167 2.411 70.510 1.00 25.05 ? 2 G A OP2 1 +ATOM 24 O "O5'" . G A 1 2 ? 13.620 4.466 71.797 1.00 23.79 ? 2 G A "O5'" 1 +ATOM 25 C "C5'" . G A 1 2 ? 13.699 5.849 72.114 1.00 24.26 ? 2 G A "C5'" 1 +ATOM 26 C "C4'" . G A 1 2 ? 12.763 6.167 73.251 1.00 24.03 ? 2 G A "C4'" 1 +ATOM 27 O "O4'" . G A 1 2 ? 11.399 5.894 72.827 1.00 23.40 ? 2 G A "O4'" 1 +ATOM 28 C "C3'" . G A 1 2 ? 12.936 5.297 74.487 1.00 24.48 ? 2 G A "C3'" 1 +ATOM 29 O "O3'" . G A 1 2 ? 13.967 5.788 75.334 1.00 24.26 ? 2 G A "O3'" 1 +ATOM 30 C "C2'" . G A 1 2 ? 11.571 5.422 75.144 1.00 23.86 ? 2 G A "C2'" 1 +ATOM 31 O "O2'" . G A 1 2 ? 11.421 6.663 75.793 1.00 25.07 ? 2 G A "O2'" 1 +ATOM 32 C "C1'" . G A 1 2 ? 10.656 5.376 73.920 1.00 22.86 ? 2 G A "C1'" 1 +ATOM 33 N N9 . G A 1 2 ? 10.268 4.005 73.605 1.00 21.81 ? 2 G A N9 1 +ATOM 34 C C8 . G A 1 2 ? 10.728 3.209 72.585 1.00 21.65 ? 2 G A C8 1 +ATOM 35 N N7 . G A 1 2 ? 10.199 2.014 72.592 1.00 21.88 ? 2 G A N7 1 +ATOM 36 C C5 . G A 1 2 ? 9.338 2.029 73.680 1.00 21.05 ? 2 G A C5 1 +ATOM 37 C C6 . G A 1 2 ? 8.491 1.019 74.198 1.00 20.57 ? 2 G A C6 1 +ATOM 38 O O6 . G A 1 2 ? 8.318 -0.133 73.783 1.00 21.11 ? 2 G A O6 1 +ATOM 39 N N1 . G A 1 2 ? 7.796 1.462 75.316 1.00 20.44 ? 2 G A N1 1 +ATOM 40 C C2 . G A 1 2 ? 7.893 2.713 75.864 1.00 21.59 ? 2 G A C2 1 +ATOM 41 N N2 . G A 1 2 ? 7.140 2.950 76.942 1.00 20.20 ? 2 G A N2 1 +ATOM 42 N N3 . G A 1 2 ? 8.674 3.667 75.389 1.00 20.17 ? 2 G A N3 1 +ATOM 43 C C4 . G A 1 2 ? 9.365 3.255 74.307 1.00 21.07 ? 2 G A C4 1 +ATOM 44 P P . U A 1 3 ? 14.820 4.754 76.218 1.00 24.70 ? 3 U A P 1 +ATOM 45 O OP1 . U A 1 3 ? 15.835 5.539 76.967 1.00 26.77 ? 3 U A OP1 1 +ATOM 46 O OP2 . U A 1 3 ? 15.247 3.633 75.345 1.00 20.52 ? 3 U A OP2 1 +ATOM 47 O "O5'" . U A 1 3 ? 13.773 4.200 77.278 1.00 23.01 ? 3 U A "O5'" 1 +ATOM 48 C "C5'" . U A 1 3 ? 13.161 5.076 78.215 1.00 24.33 ? 3 U A "C5'" 1 +ATOM 49 C "C4'" . U A 1 3 ? 12.079 4.351 78.976 1.00 24.63 ? 3 U A "C4'" 1 +ATOM 50 O "O4'" . U A 1 3 ? 11.066 3.899 78.040 1.00 24.85 ? 3 U A "O4'" 1 +ATOM 51 C "C3'" . U A 1 3 ? 12.511 3.076 79.678 1.00 24.62 ? 3 U A "C3'" 1 +ATOM 52 O "O3'" . U A 1 3 ? 13.101 3.353 80.942 1.00 26.03 ? 3 U A "O3'" 1 +ATOM 53 C "C2'" . U A 1 3 ? 11.187 2.340 79.826 1.00 24.08 ? 3 U A "C2'" 1 +ATOM 54 O "O2'" . U A 1 3 ? 10.401 2.857 80.877 1.00 22.72 ? 3 U A "O2'" 1 +ATOM 55 C "C1'" . U A 1 3 ? 10.516 2.672 78.492 1.00 23.72 ? 3 U A "C1'" 1 +ATOM 56 N N1 . U A 1 3 ? 10.761 1.643 77.472 1.00 22.18 ? 3 U A N1 1 +ATOM 57 C C2 . U A 1 3 ? 10.021 0.488 77.563 1.00 21.40 ? 3 U A C2 1 +ATOM 58 O O2 . U A 1 3 ? 9.209 0.304 78.451 1.00 21.19 ? 3 U A O2 1 +ATOM 59 N N3 . U A 1 3 ? 10.272 -0.445 76.588 1.00 20.07 ? 3 U A N3 1 +ATOM 60 C C4 . U A 1 3 ? 11.181 -0.343 75.557 1.00 20.97 ? 3 U A C4 1 +ATOM 61 O O4 . U A 1 3 ? 11.303 -1.276 74.766 1.00 21.59 ? 3 U A O4 1 +ATOM 62 C C5 . U A 1 3 ? 11.922 0.883 75.533 1.00 21.97 ? 3 U A C5 1 +ATOM 63 C C6 . U A 1 3 ? 11.689 1.815 76.468 1.00 23.02 ? 3 U A C6 1 +ATOM 64 P P . C A 1 4 ? 14.344 2.469 81.446 1.00 25.90 ? 4 C A P 1 +ATOM 65 O OP1 . C A 1 4 ? 14.720 2.971 82.790 1.00 24.81 ? 4 C A OP1 1 +ATOM 66 O OP2 . C A 1 4 ? 15.355 2.427 80.365 1.00 24.89 ? 4 C A OP2 1 +ATOM 67 O "O5'" . C A 1 4 ? 13.747 1.000 81.590 1.00 24.86 ? 4 C A "O5'" 1 +ATOM 68 C "C5'" . C A 1 4 ? 12.660 0.734 82.467 1.00 24.76 ? 4 C A "C5'" 1 +ATOM 69 C "C4'" . C A 1 4 ? 12.096 -0.636 82.187 1.00 24.29 ? 4 C A "C4'" 1 +ATOM 70 O "O4'" . C A 1 4 ? 11.523 -0.661 80.853 1.00 22.81 ? 4 C A "O4'" 1 +ATOM 71 C "C3'" . C A 1 4 ? 13.115 -1.763 82.167 1.00 24.43 ? 4 C A "C3'" 1 +ATOM 72 O "O3'" . C A 1 4 ? 13.388 -2.225 83.481 1.00 27.37 ? 4 C A "O3'" 1 +ATOM 73 C "C2'" . C A 1 4 ? 12.403 -2.811 81.326 1.00 23.87 ? 4 C A "C2'" 1 +ATOM 74 O "O2'" . C A 1 4 ? 11.411 -3.507 82.051 1.00 22.31 ? 4 C A "O2'" 1 +ATOM 75 C "C1'" . C A 1 4 ? 11.738 -1.932 80.265 1.00 22.23 ? 4 C A "C1'" 1 +ATOM 76 N N1 . C A 1 4 ? 12.576 -1.754 79.067 1.00 21.92 ? 4 C A N1 1 +ATOM 77 C C2 . C A 1 4 ? 12.539 -2.733 78.078 1.00 21.39 ? 4 C A C2 1 +ATOM 78 O O2 . C A 1 4 ? 11.798 -3.710 78.236 1.00 21.74 ? 4 C A O2 1 +ATOM 79 N N3 . C A 1 4 ? 13.308 -2.594 76.976 1.00 22.00 ? 4 C A N3 1 +ATOM 80 C C4 . C A 1 4 ? 14.087 -1.522 76.837 1.00 22.19 ? 4 C A C4 1 +ATOM 81 N N4 . C A 1 4 ? 14.822 -1.425 75.725 1.00 22.59 ? 4 C A N4 1 +ATOM 82 C C5 . C A 1 4 ? 14.144 -0.500 77.831 1.00 23.21 ? 4 C A C5 1 +ATOM 83 C C6 . C A 1 4 ? 13.379 -0.656 78.922 1.00 23.80 ? 4 C A C6 1 +ATOM 84 P P . A A 1 5 ? 14.665 -3.163 83.740 1.00 30.46 ? 5 A A P 1 +ATOM 85 O OP1 . A A 1 5 ? 14.865 -3.229 85.211 1.00 30.26 ? 5 A A OP1 1 +ATOM 86 O OP2 . A A 1 5 ? 15.778 -2.719 82.868 1.00 30.48 ? 5 A A OP2 1 +ATOM 87 O "O5'" . A A 1 5 ? 14.179 -4.593 83.244 1.00 28.38 ? 5 A A "O5'" 1 +ATOM 88 C "C5'" . A A 1 5 ? 14.070 -5.680 84.157 1.00 27.82 ? 5 A A "C5'" 1 +ATOM 89 C "C4'" . A A 1 5 ? 12.784 -5.575 84.942 1.00 26.20 ? 5 A A "C4'" 1 +ATOM 90 O "O4'" . A A 1 5 ? 11.702 -5.218 84.051 1.00 24.12 ? 5 A A "O4'" 1 +ATOM 91 C "C3'" . A A 1 5 ? 12.363 -6.870 85.617 1.00 26.43 ? 5 A A "C3'" 1 +ATOM 92 O "O3'" . A A 1 5 ? 12.917 -6.945 86.924 1.00 28.20 ? 5 A A "O3'" 1 +ATOM 93 C "C2'" . A A 1 5 ? 10.846 -6.768 85.620 1.00 25.21 ? 5 A A "C2'" 1 +ATOM 94 O "O2'" . A A 1 5 ? 10.330 -5.977 86.675 1.00 25.53 ? 5 A A "O2'" 1 +ATOM 95 C "C1'" . A A 1 5 ? 10.600 -6.066 84.283 1.00 24.48 ? 5 A A "C1'" 1 +ATOM 96 N N9 . A A 1 5 ? 10.521 -6.979 83.147 1.00 21.69 ? 5 A A N9 1 +ATOM 97 C C8 . A A 1 5 ? 11.296 -6.954 82.013 1.00 21.91 ? 5 A A C8 1 +ATOM 98 N N7 . A A 1 5 ? 10.973 -7.869 81.133 1.00 19.47 ? 5 A A N7 1 +ATOM 99 C C5 . A A 1 5 ? 9.923 -8.547 81.731 1.00 21.48 ? 5 A A C5 1 +ATOM 100 C C6 . A A 1 5 ? 9.130 -9.619 81.297 1.00 21.69 ? 5 A A C6 1 +ATOM 101 N N6 . A A 1 5 ? 9.278 -10.212 80.104 1.00 21.48 ? 5 A A N6 1 +ATOM 102 N N1 . A A 1 5 ? 8.164 -10.065 82.132 1.00 23.92 ? 5 A A N1 1 +ATOM 103 C C2 . A A 1 5 ? 8.016 -9.458 83.323 1.00 21.63 ? 5 A A C2 1 +ATOM 104 N N3 . A A 1 5 ? 8.702 -8.437 83.840 1.00 21.85 ? 5 A A N3 1 +ATOM 105 C C4 . A A 1 5 ? 9.646 -8.021 82.981 1.00 21.65 ? 5 A A C4 1 +ATOM 106 P P . C A 1 6 ? 14.012 -8.073 87.255 1.00 29.34 ? 6 C A P 1 +ATOM 107 O OP1 . C A 1 6 ? 14.355 -7.971 88.701 1.00 30.62 ? 6 C A OP1 1 +ATOM 108 O OP2 . C A 1 6 ? 15.091 -8.001 86.241 1.00 25.81 ? 6 C A OP2 1 +ATOM 109 O "O5'" . C A 1 6 ? 13.211 -9.428 87.035 1.00 28.79 ? 6 C A "O5'" 1 +ATOM 110 C "C5'" . C A 1 6 ? 11.933 -9.614 87.622 1.00 27.74 ? 6 C A "C5'" 1 +ATOM 111 C "C4'" . C A 1 6 ? 11.141 -10.612 86.822 1.00 27.39 ? 6 C A "C4'" 1 +ATOM 112 O "O4'" . C A 1 6 ? 10.865 -10.069 85.503 1.00 25.97 ? 6 C A "O4'" 1 +ATOM 113 C "C3'" . C A 1 6 ? 11.879 -11.900 86.515 1.00 26.56 ? 6 C A "C3'" 1 +ATOM 114 O "O3'" . C A 1 6 ? 11.829 -12.790 87.618 1.00 30.07 ? 6 C A "O3'" 1 +ATOM 115 C "C2'" . C A 1 6 ? 11.106 -12.422 85.316 1.00 25.44 ? 6 C A "C2'" 1 +ATOM 116 O "O2'" . C A 1 6 ? 9.874 -12.994 85.700 1.00 23.06 ? 6 C A "O2'" 1 +ATOM 117 C "C1'" . C A 1 6 ? 10.837 -11.124 84.556 1.00 24.37 ? 6 C A "C1'" 1 +ATOM 118 N N1 . C A 1 6 ? 11.834 -10.840 83.516 1.00 22.97 ? 6 C A N1 1 +ATOM 119 C C2 . C A 1 6 ? 11.728 -11.510 82.292 1.00 21.22 ? 6 C A C2 1 +ATOM 120 O O2 . C A 1 6 ? 10.839 -12.355 82.151 1.00 22.82 ? 6 C A O2 1 +ATOM 121 N N3 . C A 1 6 ? 12.602 -11.221 81.301 1.00 20.92 ? 6 C A N3 1 +ATOM 122 C C4 . C A 1 6 ? 13.560 -10.315 81.503 1.00 20.53 ? 6 C A C4 1 +ATOM 123 N N4 . C A 1 6 ? 14.384 -10.039 80.488 1.00 21.70 ? 6 C A N4 1 +ATOM 124 C C5 . C A 1 6 ? 13.713 -9.643 82.754 1.00 22.37 ? 6 C A C5 1 +ATOM 125 C C6 . C A 1 6 ? 12.835 -9.935 83.724 1.00 21.40 ? 6 C A C6 1 +ATOM 126 P P . A A 1 7 ? 12.821 -14.045 87.652 1.00 30.65 ? 7 A A P 1 +ATOM 127 O OP1 . A A 1 7 ? 12.501 -14.829 88.873 1.00 32.31 ? 7 A A OP1 1 +ATOM 128 O OP2 . A A 1 7 ? 14.208 -13.577 87.420 1.00 30.42 ? 7 A A OP2 1 +ATOM 129 O "O5'" . A A 1 7 ? 12.363 -14.873 86.372 1.00 30.49 ? 7 A A "O5'" 1 +ATOM 130 C "C5'" . A A 1 7 ? 13.306 -15.549 85.562 1.00 26.30 ? 7 A A "C5'" 1 +ATOM 131 C "C4'" . A A 1 7 ? 12.644 -16.042 84.299 1.00 24.69 ? 7 A A "C4'" 1 +ATOM 132 O "O4'" . A A 1 7 ? 12.381 -14.920 83.412 1.00 23.43 ? 7 A A "O4'" 1 +ATOM 133 C "C3'" . A A 1 7 ? 13.525 -16.970 83.483 1.00 23.16 ? 7 A A "C3'" 1 +ATOM 134 O "O3'" . A A 1 7 ? 13.355 -18.293 83.956 1.00 23.14 ? 7 A A "O3'" 1 +ATOM 135 C "C2'" . A A 1 7 ? 12.987 -16.781 82.073 1.00 23.29 ? 7 A A "C2'" 1 +ATOM 136 O "O2'" . A A 1 7 ? 11.789 -17.497 81.860 1.00 22.61 ? 7 A A "O2'" 1 +ATOM 137 C "C1'" . A A 1 7 ? 12.693 -15.281 82.074 1.00 21.84 ? 7 A A "C1'" 1 +ATOM 138 N N9 . A A 1 7 ? 13.830 -14.469 81.642 1.00 21.46 ? 7 A A N9 1 +ATOM 139 C C8 . A A 1 7 ? 14.486 -13.495 82.358 1.00 21.14 ? 7 A A C8 1 +ATOM 140 N N7 . A A 1 7 ? 15.471 -12.930 81.704 1.00 20.81 ? 7 A A N7 1 +ATOM 141 C C5 . A A 1 7 ? 15.463 -13.568 80.474 1.00 18.11 ? 7 A A C5 1 +ATOM 142 C C6 . A A 1 7 ? 16.262 -13.419 79.326 1.00 19.76 ? 7 A A C6 1 +ATOM 143 N N6 . A A 1 7 ? 17.248 -12.523 79.220 1.00 21.06 ? 7 A A N6 1 +ATOM 144 N N1 . A A 1 7 ? 16.003 -14.227 78.272 1.00 18.07 ? 7 A A N1 1 +ATOM 145 C C2 . A A 1 7 ? 14.999 -15.107 78.371 1.00 18.47 ? 7 A A C2 1 +ATOM 146 N N3 . A A 1 7 ? 14.171 -15.333 79.391 1.00 17.96 ? 7 A A N3 1 +ATOM 147 C C4 . A A 1 7 ? 14.461 -14.523 80.423 1.00 19.32 ? 7 A A C4 1 +ATOM 148 P P . G A 1 8 ? 14.644 -19.173 84.306 1.00 22.88 ? 8 G A P 1 +ATOM 149 O OP1 . G A 1 8 ? 14.146 -20.502 84.750 1.00 22.93 ? 8 G A OP1 1 +ATOM 150 O OP2 . G A 1 8 ? 15.537 -18.385 85.195 1.00 20.10 ? 8 G A OP2 1 +ATOM 151 O "O5'" . G A 1 8 ? 15.367 -19.332 82.899 1.00 22.92 ? 8 G A "O5'" 1 +ATOM 152 C "C5'" . G A 1 8 ? 14.741 -20.055 81.844 1.00 22.27 ? 8 G A "C5'" 1 +ATOM 153 C "C4'" . G A 1 8 ? 15.549 -19.922 80.585 1.00 20.41 ? 8 G A "C4'" 1 +ATOM 154 O "O4'" . G A 1 8 ? 15.478 -18.560 80.095 1.00 20.11 ? 8 G A "O4'" 1 +ATOM 155 C "C3'" . G A 1 8 ? 17.032 -20.178 80.768 1.00 20.88 ? 8 G A "C3'" 1 +ATOM 156 O "O3'" . G A 1 8 ? 17.292 -21.565 80.703 1.00 22.52 ? 8 G A "O3'" 1 +ATOM 157 C "C2'" . G A 1 8 ? 17.620 -19.427 79.585 1.00 20.37 ? 8 G A "C2'" 1 +ATOM 158 O "O2'" . G A 1 8 ? 17.422 -20.148 78.385 1.00 21.15 ? 8 G A "O2'" 1 +ATOM 159 C "C1'" . G A 1 8 ? 16.739 -18.174 79.574 1.00 18.46 ? 8 G A "C1'" 1 +ATOM 160 N N9 . G A 1 8 ? 17.243 -17.090 80.411 1.00 18.08 ? 8 G A N9 1 +ATOM 161 C C8 . G A 1 8 ? 16.693 -16.657 81.594 1.00 17.79 ? 8 G A C8 1 +ATOM 162 N N7 . G A 1 8 ? 17.331 -15.647 82.117 1.00 19.27 ? 8 G A N7 1 +ATOM 163 C C5 . G A 1 8 ? 18.375 -15.400 81.234 1.00 19.63 ? 8 G A C5 1 +ATOM 164 C C6 . G A 1 8 ? 19.406 -14.420 81.281 1.00 20.16 ? 8 G A C6 1 +ATOM 165 O O6 . G A 1 8 ? 19.595 -13.546 82.133 1.00 21.36 ? 8 G A O6 1 +ATOM 166 N N1 . G A 1 8 ? 20.270 -14.531 80.193 1.00 18.55 ? 8 G A N1 1 +ATOM 167 C C2 . G A 1 8 ? 20.155 -15.468 79.189 1.00 19.52 ? 8 G A C2 1 +ATOM 168 N N2 . G A 1 8 ? 21.096 -15.427 78.230 1.00 20.12 ? 8 G A N2 1 +ATOM 169 N N3 . G A 1 8 ? 19.194 -16.381 79.131 1.00 19.07 ? 8 G A N3 1 +ATOM 170 C C4 . G A 1 8 ? 18.343 -16.289 80.178 1.00 17.68 ? 8 G A C4 1 +ATOM 171 P P . C A 1 9 ? 18.451 -22.196 81.614 1.00 24.32 ? 9 C A P 1 +ATOM 172 O OP1 . C A 1 9 ? 18.454 -23.657 81.338 1.00 25.96 ? 9 C A OP1 1 +ATOM 173 O OP2 . C A 1 9 ? 18.300 -21.713 83.008 1.00 24.19 ? 9 C A OP2 1 +ATOM 174 O "O5'" . C A 1 9 ? 19.780 -21.568 81.017 1.00 24.50 ? 9 C A "O5'" 1 +ATOM 175 C "C5'" . C A 1 9 ? 20.169 -21.828 79.674 1.00 25.14 ? 9 C A "C5'" 1 +ATOM 176 C "C4'" . C A 1 9 ? 21.356 -20.974 79.314 1.00 24.69 ? 9 C A "C4'" 1 +ATOM 177 O "O4'" . C A 1 9 ? 20.958 -19.579 79.268 1.00 25.56 ? 9 C A "O4'" 1 +ATOM 178 C "C3'" . C A 1 9 ? 22.475 -20.991 80.341 1.00 24.78 ? 9 C A "C3'" 1 +ATOM 179 O "O3'" . C A 1 9 ? 23.307 -22.131 80.184 1.00 27.02 ? 9 C A "O3'" 1 +ATOM 180 C "C2'" . C A 1 9 ? 23.197 -19.689 80.038 1.00 23.86 ? 9 C A "C2'" 1 +ATOM 181 O "O2'" . C A 1 9 ? 24.013 -19.765 78.889 1.00 24.32 ? 9 C A "O2'" 1 +ATOM 182 C "C1'" . C A 1 9 ? 22.013 -18.761 79.763 1.00 24.20 ? 9 C A "C1'" 1 +ATOM 183 N N1 . C A 1 9 ? 21.545 -18.094 80.991 1.00 23.13 ? 9 C A N1 1 +ATOM 184 C C2 . C A 1 9 ? 22.234 -16.965 81.453 1.00 21.59 ? 9 C A C2 1 +ATOM 185 O O2 . C A 1 9 ? 23.220 -16.563 80.820 1.00 22.27 ? 9 C A O2 1 +ATOM 186 N N3 . C A 1 9 ? 21.810 -16.345 82.580 1.00 20.91 ? 9 C A N3 1 +ATOM 187 C C4 . C A 1 9 ? 20.753 -16.818 83.243 1.00 21.31 ? 9 C A C4 1 +ATOM 188 N N4 . C A 1 9 ? 20.375 -16.180 84.353 1.00 21.52 ? 9 C A N4 1 +ATOM 189 C C5 . C A 1 9 ? 20.036 -17.969 82.798 1.00 21.52 ? 9 C A C5 1 +ATOM 190 C C6 . C A 1 9 ? 20.460 -18.568 81.677 1.00 21.18 ? 9 C A C6 1 +ATOM 191 P P . C A 1 10 ? 24.060 -22.742 81.463 1.00 26.50 ? 10 C A P 1 +ATOM 192 O OP1 . C A 1 10 ? 24.754 -23.970 81.000 1.00 29.12 ? 10 C A OP1 1 +ATOM 193 O OP2 . C A 1 10 ? 23.129 -22.820 82.611 1.00 23.25 ? 10 C A OP2 1 +ATOM 194 O "O5'" . C A 1 10 ? 25.164 -21.648 81.797 1.00 25.90 ? 10 C A "O5'" 1 +ATOM 195 C "C5'" . C A 1 10 ? 26.229 -21.400 80.890 1.00 25.30 ? 10 C A "C5'" 1 +ATOM 196 C "C4'" . C A 1 10 ? 27.096 -20.274 81.396 1.00 24.98 ? 10 C A "C4'" 1 +ATOM 197 O "O4'" . C A 1 10 ? 26.306 -19.056 81.460 1.00 24.98 ? 10 C A "O4'" 1 +ATOM 198 C "C3'" . C A 1 10 ? 27.621 -20.415 82.817 1.00 23.91 ? 10 C A "C3'" 1 +ATOM 199 O "O3'" . C A 1 10 ? 28.767 -21.254 82.896 1.00 24.17 ? 10 C A "O3'" 1 +ATOM 200 C "C2'" . C A 1 10 ? 27.969 -18.974 83.144 1.00 23.13 ? 10 C A "C2'" 1 +ATOM 201 O "O2'" . C A 1 10 ? 29.137 -18.547 82.479 1.00 24.18 ? 10 C A "O2'" 1 +ATOM 202 C "C1'" . C A 1 10 ? 26.774 -18.248 82.531 1.00 23.83 ? 10 C A "C1'" 1 +ATOM 203 N N1 . C A 1 10 ? 25.689 -18.077 83.504 1.00 21.91 ? 10 C A N1 1 +ATOM 204 C C2 . C A 1 10 ? 25.822 -17.085 84.478 1.00 21.71 ? 10 C A C2 1 +ATOM 205 O O2 . C A 1 10 ? 26.870 -16.418 84.509 1.00 21.33 ? 10 C A O2 1 +ATOM 206 N N3 . C A 1 10 ? 24.819 -16.884 85.361 1.00 21.71 ? 10 C A N3 1 +ATOM 207 C C4 . C A 1 10 ? 23.722 -17.643 85.308 1.00 22.03 ? 10 C A C4 1 +ATOM 208 N N4 . C A 1 10 ? 22.746 -17.400 86.194 1.00 20.68 ? 10 C A N4 1 +ATOM 209 C C5 . C A 1 10 ? 23.571 -18.683 84.342 1.00 22.63 ? 10 C A C5 1 +ATOM 210 C C6 . C A 1 10 ? 24.570 -18.861 83.464 1.00 21.61 ? 10 C A C6 1 +ATOM 211 P P . C A 1 11 ? 28.967 -22.202 84.180 1.00 26.55 ? 11 C A P 1 +ATOM 212 O OP1 . C A 1 11 ? 30.185 -23.027 83.928 1.00 26.91 ? 11 C A OP1 1 +ATOM 213 O OP2 . C A 1 11 ? 27.679 -22.869 84.491 1.00 24.93 ? 11 C A OP2 1 +ATOM 214 O "O5'" . C A 1 11 ? 29.290 -21.198 85.371 1.00 23.22 ? 11 C A "O5'" 1 +ATOM 215 C "C5'" . C A 1 11 ? 30.481 -20.427 85.363 1.00 22.23 ? 11 C A "C5'" 1 +ATOM 216 C "C4'" . C A 1 11 ? 30.401 -19.343 86.405 1.00 21.95 ? 11 C A "C4'" 1 +ATOM 217 O "O4'" . C A 1 11 ? 29.252 -18.500 86.123 1.00 20.44 ? 11 C A "O4'" 1 +ATOM 218 C "C3'" . C A 1 11 ? 30.147 -19.804 87.832 1.00 21.54 ? 11 C A "C3'" 1 +ATOM 219 O "O3'" . C A 1 11 ? 31.300 -20.332 88.500 1.00 23.30 ? 11 C A "O3'" 1 +ATOM 220 C "C2'" . C A 1 11 ? 29.620 -18.527 88.466 1.00 20.77 ? 11 C A "C2'" 1 +ATOM 221 O "O2'" . C A 1 11 ? 30.659 -17.602 88.711 1.00 19.72 ? 11 C A "O2'" 1 +ATOM 222 C "C1'" . C A 1 11 ? 28.726 -17.996 87.341 1.00 21.30 ? 11 C A "C1'" 1 +ATOM 223 N N1 . C A 1 11 ? 27.352 -18.484 87.493 1.00 20.95 ? 11 C A N1 1 +ATOM 224 C C2 . C A 1 11 ? 26.517 -17.843 88.409 1.00 20.62 ? 11 C A C2 1 +ATOM 225 O O2 . C A 1 11 ? 26.953 -16.855 89.027 1.00 20.81 ? 11 C A O2 1 +ATOM 226 N N3 . C A 1 11 ? 25.264 -18.312 88.601 1.00 21.73 ? 11 C A N3 1 +ATOM 227 C C4 . C A 1 11 ? 24.835 -19.374 87.911 1.00 21.12 ? 11 C A C4 1 +ATOM 228 N N4 . C A 1 11 ? 23.598 -19.809 88.138 1.00 21.07 ? 11 C A N4 1 +ATOM 229 C C5 . C A 1 11 ? 25.660 -20.036 86.957 1.00 21.41 ? 11 C A C5 1 +ATOM 230 C C6 . C A 1 11 ? 26.900 -19.558 86.778 1.00 22.52 ? 11 C A C6 1 +ATOM 231 O "O5'" . G B 1 1 ? 24.363 -9.514 92.216 1.00 26.16 ? 1 G B "O5'" 1 +ATOM 232 C "C5'" . G B 1 1 ? 25.613 -8.884 92.486 1.00 23.40 ? 1 G B "C5'" 1 +ATOM 233 C "C4'" . G B 1 1 ? 26.727 -9.430 91.628 1.00 23.24 ? 1 G B "C4'" 1 +ATOM 234 O "O4'" . G B 1 1 ? 26.907 -10.849 91.906 1.00 23.23 ? 1 G B "O4'" 1 +ATOM 235 C "C3'" . G B 1 1 ? 26.481 -9.385 90.129 1.00 23.06 ? 1 G B "C3'" 1 +ATOM 236 O "O3'" . G B 1 1 ? 26.763 -8.103 89.584 1.00 22.63 ? 1 G B "O3'" 1 +ATOM 237 C "C2'" . G B 1 1 ? 27.446 -10.455 89.640 1.00 21.95 ? 1 G B "C2'" 1 +ATOM 238 O "O2'" . G B 1 1 ? 28.791 -10.014 89.680 1.00 22.99 ? 1 G B "O2'" 1 +ATOM 239 C "C1'" . G B 1 1 ? 27.225 -11.536 90.702 1.00 21.08 ? 1 G B "C1'" 1 +ATOM 240 N N9 . G B 1 1 ? 26.086 -12.378 90.356 1.00 19.96 ? 1 G B N9 1 +ATOM 241 C C8 . G B 1 1 ? 24.876 -12.450 91.001 1.00 20.74 ? 1 G B C8 1 +ATOM 242 N N7 . G B 1 1 ? 24.032 -13.259 90.421 1.00 20.53 ? 1 G B N7 1 +ATOM 243 C C5 . G B 1 1 ? 24.731 -13.757 89.330 1.00 21.44 ? 1 G B C5 1 +ATOM 244 C C6 . G B 1 1 ? 24.325 -14.661 88.311 1.00 19.81 ? 1 G B C6 1 +ATOM 245 O O6 . G B 1 1 ? 23.230 -15.208 88.165 1.00 20.39 ? 1 G B O6 1 +ATOM 246 N N1 . G B 1 1 ? 25.351 -14.897 87.398 1.00 19.89 ? 1 G B N1 1 +ATOM 247 C C2 . G B 1 1 ? 26.601 -14.335 87.455 1.00 19.81 ? 1 G B C2 1 +ATOM 248 N N2 . G B 1 1 ? 27.464 -14.703 86.493 1.00 21.56 ? 1 G B N2 1 +ATOM 249 N N3 . G B 1 1 ? 26.984 -13.478 88.390 1.00 20.54 ? 1 G B N3 1 +ATOM 250 C C4 . G B 1 1 ? 26.006 -13.237 89.287 1.00 20.58 ? 1 G B C4 1 +ATOM 251 P P . G B 1 2 ? 25.958 -7.597 88.284 1.00 25.19 ? 2 G B P 1 +ATOM 252 O OP1 . G B 1 2 ? 26.335 -6.179 88.061 1.00 24.71 ? 2 G B OP1 1 +ATOM 253 O OP2 . G B 1 2 ? 24.531 -7.964 88.420 1.00 25.73 ? 2 G B OP2 1 +ATOM 254 O "O5'" . G B 1 2 ? 26.573 -8.453 87.099 1.00 22.75 ? 2 G B "O5'" 1 +ATOM 255 C "C5'" . G B 1 2 ? 27.960 -8.391 86.803 1.00 23.84 ? 2 G B "C5'" 1 +ATOM 256 C "C4'" . G B 1 2 ? 28.280 -9.339 85.681 1.00 22.88 ? 2 G B "C4'" 1 +ATOM 257 O "O4'" . G B 1 2 ? 27.985 -10.696 86.113 1.00 23.64 ? 2 G B "O4'" 1 +ATOM 258 C "C3'" . G B 1 2 ? 27.405 -9.165 84.451 1.00 23.78 ? 2 G B "C3'" 1 +ATOM 259 O "O3'" . G B 1 2 ? 27.886 -8.126 83.616 1.00 24.33 ? 2 G B "O3'" 1 +ATOM 260 C "C2'" . G B 1 2 ? 27.522 -10.528 83.792 1.00 23.38 ? 2 G B "C2'" 1 +ATOM 261 O "O2'" . G B 1 2 ? 28.744 -10.690 83.110 1.00 24.32 ? 2 G B "O2'" 1 +ATOM 262 C "C1'" . G B 1 2 ? 27.481 -11.445 85.017 1.00 22.50 ? 2 G B "C1'" 1 +ATOM 263 N N9 . G B 1 2 ? 26.113 -11.849 85.322 1.00 21.42 ? 2 G B N9 1 +ATOM 264 C C8 . G B 1 2 ? 25.307 -11.402 86.342 1.00 21.56 ? 2 G B C8 1 +ATOM 265 N N7 . G B 1 2 ? 24.116 -11.942 86.325 1.00 21.40 ? 2 G B N7 1 +ATOM 266 C C5 . G B 1 2 ? 24.143 -12.798 85.233 1.00 20.49 ? 2 G B C5 1 +ATOM 267 C C6 . G B 1 2 ? 23.141 -13.657 84.709 1.00 20.61 ? 2 G B C6 1 +ATOM 268 O O6 . G B 1 2 ? 21.991 -13.845 85.125 1.00 20.41 ? 2 G B O6 1 +ATOM 269 N N1 . G B 1 2 ? 23.595 -14.343 83.587 1.00 21.17 ? 2 G B N1 1 +ATOM 270 C C2 . G B 1 2 ? 24.852 -14.228 83.044 1.00 21.13 ? 2 G B C2 1 +ATOM 271 N N2 . G B 1 2 ? 25.108 -14.975 81.966 1.00 20.02 ? 2 G B N2 1 +ATOM 272 N N3 . G B 1 2 ? 25.792 -13.437 83.526 1.00 19.02 ? 2 G B N3 1 +ATOM 273 C C4 . G B 1 2 ? 25.370 -12.757 84.610 1.00 20.85 ? 2 G B C4 1 +ATOM 274 P P . U B 1 3 ? 26.849 -7.297 82.716 1.00 25.48 ? 3 U B P 1 +ATOM 275 O OP1 . U B 1 3 ? 27.632 -6.281 81.967 1.00 26.96 ? 3 U B OP1 1 +ATOM 276 O OP2 . U B 1 3 ? 25.724 -6.872 83.573 1.00 21.34 ? 3 U B OP2 1 +ATOM 277 O "O5'" . U B 1 3 ? 26.316 -8.373 81.672 1.00 22.17 ? 3 U B "O5'" 1 +ATOM 278 C "C5'" . U B 1 3 ? 27.206 -8.991 80.752 1.00 23.83 ? 3 U B "C5'" 1 +ATOM 279 C "C4'" . U B 1 3 ? 26.483 -10.060 79.974 1.00 24.31 ? 3 U B "C4'" 1 +ATOM 280 O "O4'" . U B 1 3 ? 26.023 -11.079 80.898 1.00 23.56 ? 3 U B "O4'" 1 +ATOM 281 C "C3'" . U B 1 3 ? 25.211 -9.603 79.281 1.00 24.46 ? 3 U B "C3'" 1 +ATOM 282 O "O3'" . U B 1 3 ? 25.488 -9.005 78.020 1.00 25.28 ? 3 U B "O3'" 1 +ATOM 283 C "C2'" . U B 1 3 ? 24.450 -10.914 79.128 1.00 24.18 ? 3 U B "C2'" 1 +ATOM 284 O "O2'" . U B 1 3 ? 24.926 -11.697 78.057 1.00 23.00 ? 3 U B "O2'" 1 +ATOM 285 C "C1'" . U B 1 3 ? 24.786 -11.605 80.449 1.00 24.52 ? 3 U B "C1'" 1 +ATOM 286 N N1 . U B 1 3 ? 23.762 -11.364 81.475 1.00 23.03 ? 3 U B N1 1 +ATOM 287 C C2 . U B 1 3 ? 22.607 -12.108 81.377 1.00 22.17 ? 3 U B C2 1 +ATOM 288 O O2 . U B 1 3 ? 22.435 -12.920 80.489 1.00 20.59 ? 3 U B O2 1 +ATOM 289 N N3 . U B 1 3 ? 21.665 -11.861 82.348 1.00 20.24 ? 3 U B N3 1 +ATOM 290 C C4 . U B 1 3 ? 21.759 -10.955 83.382 1.00 21.63 ? 3 U B C4 1 +ATOM 291 O O4 . U B 1 3 ? 20.825 -10.851 84.179 1.00 20.52 ? 3 U B O4 1 +ATOM 292 C C5 . U B 1 3 ? 22.987 -10.210 83.416 1.00 22.27 ? 3 U B C5 1 +ATOM 293 C C6 . U B 1 3 ? 23.927 -10.438 82.484 1.00 23.86 ? 3 U B C6 1 +ATOM 294 P P . C B 1 4 ? 24.601 -7.760 77.525 1.00 25.41 ? 4 C B P 1 +ATOM 295 O OP1 . C B 1 4 ? 25.083 -7.378 76.175 1.00 25.17 ? 4 C B OP1 1 +ATOM 296 O OP2 . C B 1 4 ? 24.578 -6.754 78.610 1.00 23.96 ? 4 C B OP2 1 +ATOM 297 O "O5'" . C B 1 4 ? 23.133 -8.359 77.384 1.00 25.24 ? 4 C B "O5'" 1 +ATOM 298 C "C5'" . C B 1 4 ? 22.864 -9.423 76.479 1.00 23.84 ? 4 C B "C5'" 1 +ATOM 299 C "C4'" . C B 1 4 ? 21.490 -9.991 76.738 1.00 23.43 ? 4 C B "C4'" 1 +ATOM 300 O "O4'" . C B 1 4 ? 21.454 -10.587 78.062 1.00 21.31 ? 4 C B "O4'" 1 +ATOM 301 C "C3'" . C B 1 4 ? 20.354 -8.982 76.761 1.00 23.20 ? 4 C B "C3'" 1 +ATOM 302 O "O3'" . C B 1 4 ? 19.910 -8.677 75.445 1.00 26.14 ? 4 C B "O3'" 1 +ATOM 303 C "C2'" . C B 1 4 ? 19.304 -9.723 77.573 1.00 22.75 ? 4 C B "C2'" 1 +ATOM 304 O "O2'" . C B 1 4 ? 18.662 -10.734 76.824 1.00 21.25 ? 4 C B "O2'" 1 +ATOM 305 C "C1'" . C B 1 4 ? 20.178 -10.382 78.643 1.00 21.82 ? 4 C B "C1'" 1 +ATOM 306 N N1 . C B 1 4 ? 20.345 -9.543 79.842 1.00 21.55 ? 4 C B N1 1 +ATOM 307 C C2 . C B 1 4 ? 19.348 -9.562 80.819 1.00 21.32 ? 4 C B C2 1 +ATOM 308 O O2 . C B 1 4 ? 18.356 -10.285 80.648 1.00 23.35 ? 4 C B O2 1 +ATOM 309 N N3 . C B 1 4 ? 19.488 -8.795 81.924 1.00 22.21 ? 4 C B N3 1 +ATOM 310 C C4 . C B 1 4 ? 20.571 -8.031 82.073 1.00 22.03 ? 4 C B C4 1 +ATOM 311 N N4 . C B 1 4 ? 20.668 -7.295 83.188 1.00 23.26 ? 4 C B N4 1 +ATOM 312 C C5 . C B 1 4 ? 21.604 -7.990 81.091 1.00 23.10 ? 4 C B C5 1 +ATOM 313 C C6 . C B 1 4 ? 21.452 -8.756 80.000 1.00 22.28 ? 4 C B C6 1 +ATOM 314 P P . A B 1 5 ? 18.960 -7.404 75.204 1.00 30.12 ? 5 A B P 1 +ATOM 315 O OP1 . A B 1 5 ? 18.933 -7.138 73.743 1.00 29.99 ? 5 A B OP1 1 +ATOM 316 O OP2 . A B 1 5 ? 19.332 -6.318 76.140 1.00 29.90 ? 5 A B OP2 1 +ATOM 317 O "O5'" . A B 1 5 ? 17.525 -7.940 75.625 1.00 27.40 ? 5 A B "O5'" 1 +ATOM 318 C "C5'" . A B 1 5 ? 16.477 -8.038 74.672 1.00 27.45 ? 5 A B "C5'" 1 +ATOM 319 C "C4'" . A B 1 5 ? 16.563 -9.352 73.938 1.00 25.45 ? 5 A B "C4'" 1 +ATOM 320 O "O4'" . A B 1 5 ? 16.889 -10.411 74.868 1.00 24.00 ? 5 A B "O4'" 1 +ATOM 321 C "C3'" . A B 1 5 ? 15.260 -9.772 73.279 1.00 25.44 ? 5 A B "C3'" 1 +ATOM 322 O "O3'" . A B 1 5 ? 15.189 -9.246 71.961 1.00 27.70 ? 5 A B "O3'" 1 +ATOM 323 C "C2'" . A B 1 5 ? 15.356 -11.287 73.293 1.00 24.51 ? 5 A B "C2'" 1 +ATOM 324 O "O2'" . A B 1 5 ? 16.159 -11.787 72.240 1.00 25.35 ? 5 A B "O2'" 1 +ATOM 325 C "C1'" . A B 1 5 ? 16.046 -11.522 74.639 1.00 23.44 ? 5 A B "C1'" 1 +ATOM 326 N N9 . A B 1 5 ? 15.127 -11.602 75.775 1.00 22.03 ? 5 A B N9 1 +ATOM 327 C C8 . A B 1 5 ? 15.145 -10.807 76.895 1.00 21.67 ? 5 A B C8 1 +ATOM 328 N N7 . A B 1 5 ? 14.224 -11.114 77.778 1.00 20.52 ? 5 A B N7 1 +ATOM 329 C C5 . A B 1 5 ? 13.550 -12.181 77.199 1.00 21.18 ? 5 A B C5 1 +ATOM 330 C C6 . A B 1 5 ? 12.466 -12.963 77.640 1.00 21.00 ? 5 A B C6 1 +ATOM 331 N N6 . A B 1 5 ? 11.854 -12.784 78.818 1.00 20.62 ? 5 A B N6 1 +ATOM 332 N N1 . A B 1 5 ? 12.028 -13.947 76.821 1.00 22.91 ? 5 A B N1 1 +ATOM 333 C C2 . A B 1 5 ? 12.644 -14.120 75.640 1.00 20.43 ? 5 A B C2 1 +ATOM 334 N N3 . A B 1 5 ? 13.672 -13.448 75.116 1.00 20.11 ? 5 A B N3 1 +ATOM 335 C C4 . A B 1 5 ? 14.087 -12.484 75.957 1.00 21.36 ? 5 A B C4 1 +ATOM 336 P P . C B 1 6 ? 14.059 -8.170 71.604 1.00 28.28 ? 6 C B P 1 +ATOM 337 O OP1 . C B 1 6 ? 14.151 -7.881 70.146 1.00 28.42 ? 6 C B OP1 1 +ATOM 338 O OP2 . C B 1 6 ? 14.138 -7.055 72.577 1.00 24.46 ? 6 C B OP2 1 +ATOM 339 O "O5'" . C B 1 6 ? 12.705 -8.963 71.859 1.00 27.59 ? 6 C B "O5'" 1 +ATOM 340 C "C5'" . C B 1 6 ? 12.514 -10.252 71.297 1.00 27.37 ? 6 C B "C5'" 1 +ATOM 341 C "C4'" . C B 1 6 ? 11.497 -11.015 72.100 1.00 27.23 ? 6 C B "C4'" 1 +ATOM 342 O "O4'" . C B 1 6 ? 12.031 -11.297 73.421 1.00 25.31 ? 6 C B "O4'" 1 +ATOM 343 C "C3'" . C B 1 6 ? 10.229 -10.242 72.393 1.00 26.51 ? 6 C B "C3'" 1 +ATOM 344 O "O3'" . C B 1 6 ? 9.339 -10.287 71.291 1.00 29.98 ? 6 C B "O3'" 1 +ATOM 345 C "C2'" . C B 1 6 ? 9.687 -10.978 73.609 1.00 25.21 ? 6 C B "C2'" 1 +ATOM 346 O "O2'" . C B 1 6 ? 9.073 -12.194 73.255 1.00 23.96 ? 6 C B "O2'" 1 +ATOM 347 C "C1'" . C B 1 6 ? 10.977 -11.276 74.370 1.00 24.30 ? 6 C B "C1'" 1 +ATOM 348 N N1 . C B 1 6 ? 11.288 -10.270 75.396 1.00 23.04 ? 6 C B N1 1 +ATOM 349 C C2 . C B 1 6 ? 10.641 -10.360 76.632 1.00 21.58 ? 6 C B C2 1 +ATOM 350 O O2 . C B 1 6 ? 9.806 -11.252 76.797 1.00 22.03 ? 6 C B O2 1 +ATOM 351 N N3 . C B 1 6 ? 10.942 -9.469 77.607 1.00 20.13 ? 6 C B N3 1 +ATOM 352 C C4 . C B 1 6 ? 11.838 -8.509 77.375 1.00 21.62 ? 6 C B C4 1 +ATOM 353 N N4 . C B 1 6 ? 12.114 -7.655 78.366 1.00 22.92 ? 6 C B N4 1 +ATOM 354 C C5 . C B 1 6 ? 12.497 -8.379 76.113 1.00 22.44 ? 6 C B C5 1 +ATOM 355 C C6 . C B 1 6 ? 12.194 -9.275 75.162 1.00 22.13 ? 6 C B C6 1 +ATOM 356 P P . A B 1 7 ? 8.061 -9.327 71.283 1.00 31.57 ? 7 A B P 1 +ATOM 357 O OP1 . A B 1 7 ? 7.226 -9.706 70.113 1.00 32.66 ? 7 A B OP1 1 +ATOM 358 O OP2 . A B 1 7 ? 8.496 -7.920 71.452 1.00 29.45 ? 7 A B OP2 1 +ATOM 359 O "O5'" . A B 1 7 ? 7.302 -9.773 72.605 1.00 30.34 ? 7 A B "O5'" 1 +ATOM 360 C "C5'" . A B 1 7 ? 6.522 -8.856 73.338 1.00 26.05 ? 7 A B "C5'" 1 +ATOM 361 C "C4'" . A B 1 7 ? 6.052 -9.500 74.610 1.00 24.30 ? 7 A B "C4'" 1 +ATOM 362 O "O4'" . A B 1 7 ? 7.187 -9.753 75.477 1.00 23.68 ? 7 A B "O4'" 1 +ATOM 363 C "C3'" . A B 1 7 ? 5.143 -8.611 75.428 1.00 22.68 ? 7 A B "C3'" 1 +ATOM 364 O "O3'" . A B 1 7 ? 3.828 -8.773 74.949 1.00 22.93 ? 7 A B "O3'" 1 +ATOM 365 C "C2'" . A B 1 7 ? 5.341 -9.154 76.834 1.00 22.41 ? 7 A B "C2'" 1 +ATOM 366 O "O2'" . A B 1 7 ? 4.642 -10.361 77.051 1.00 22.65 ? 7 A B "O2'" 1 +ATOM 367 C "C1'" . A B 1 7 ? 6.843 -9.441 76.817 1.00 21.89 ? 7 A B "C1'" 1 +ATOM 368 N N9 . A B 1 7 ? 7.644 -8.292 77.231 1.00 21.11 ? 7 A B N9 1 +ATOM 369 C C8 . A B 1 7 ? 8.622 -7.643 76.516 1.00 20.71 ? 7 A B C8 1 +ATOM 370 N N7 . A B 1 7 ? 9.188 -6.655 77.168 1.00 21.56 ? 7 A B N7 1 +ATOM 371 C C5 . A B 1 7 ? 8.533 -6.648 78.392 1.00 19.97 ? 7 A B C5 1 +ATOM 372 C C6 . A B 1 7 ? 8.668 -5.837 79.532 1.00 21.04 ? 7 A B C6 1 +ATOM 373 N N6 . A B 1 7 ? 9.558 -4.845 79.636 1.00 22.71 ? 7 A B N6 1 +ATOM 374 N N1 . A B 1 7 ? 7.850 -6.089 80.582 1.00 19.57 ? 7 A B N1 1 +ATOM 375 C C2 . A B 1 7 ? 6.969 -7.092 80.483 1.00 19.78 ? 7 A B C2 1 +ATOM 376 N N3 . A B 1 7 ? 6.754 -7.926 79.469 1.00 18.31 ? 7 A B N3 1 +ATOM 377 C C4 . A B 1 7 ? 7.576 -7.647 78.442 1.00 19.43 ? 7 A B C4 1 +ATOM 378 P P . G B 1 8 ? 2.959 -7.483 74.609 1.00 24.12 ? 8 G B P 1 +ATOM 379 O OP1 . G B 1 8 ? 1.625 -7.977 74.181 1.00 23.19 ? 8 G B OP1 1 +ATOM 380 O OP2 . G B 1 8 ? 3.734 -6.573 73.714 1.00 21.45 ? 8 G B OP2 1 +ATOM 381 O "O5'" . G B 1 8 ? 2.825 -6.768 76.023 1.00 23.05 ? 8 G B "O5'" 1 +ATOM 382 C "C5'" . G B 1 8 ? 2.092 -7.386 77.077 1.00 22.75 ? 8 G B "C5'" 1 +ATOM 383 C "C4'" . G B 1 8 ? 2.231 -6.584 78.341 1.00 19.87 ? 8 G B "C4'" 1 +ATOM 384 O "O4'" . G B 1 8 ? 3.599 -6.652 78.816 1.00 20.65 ? 8 G B "O4'" 1 +ATOM 385 C "C3'" . G B 1 8 ? 1.969 -5.100 78.177 1.00 21.05 ? 8 G B "C3'" 1 +ATOM 386 O "O3'" . G B 1 8 ? 0.580 -4.836 78.252 1.00 22.14 ? 8 G B "O3'" 1 +ATOM 387 C "C2'" . G B 1 8 ? 2.730 -4.522 79.359 1.00 20.10 ? 8 G B "C2'" 1 +ATOM 388 O "O2'" . G B 1 8 ? 2.034 -4.731 80.573 1.00 20.75 ? 8 G B "O2'" 1 +ATOM 389 C "C1'" . G B 1 8 ? 3.989 -5.393 79.340 1.00 19.51 ? 8 G B "C1'" 1 +ATOM 390 N N9 . G B 1 8 ? 5.057 -4.873 78.489 1.00 18.85 ? 8 G B N9 1 +ATOM 391 C C8 . G B 1 8 ? 5.487 -5.415 77.299 1.00 18.57 ? 8 G B C8 1 +ATOM 392 N N7 . G B 1 8 ? 6.486 -4.762 76.769 1.00 19.92 ? 8 G B N7 1 +ATOM 393 C C5 . G B 1 8 ? 6.731 -3.721 77.657 1.00 19.04 ? 8 G B C5 1 +ATOM 394 C C6 . G B 1 8 ? 7.704 -2.687 77.611 1.00 20.09 ? 8 G B C6 1 +ATOM 395 O O6 . G B 1 8 ? 8.576 -2.496 76.766 1.00 19.20 ? 8 G B O6 1 +ATOM 396 N N1 . G B 1 8 ? 7.587 -1.823 78.697 1.00 19.20 ? 8 G B N1 1 +ATOM 397 C C2 . G B 1 8 ? 6.649 -1.939 79.701 1.00 19.33 ? 8 G B C2 1 +ATOM 398 N N2 . G B 1 8 ? 6.678 -0.984 80.649 1.00 20.06 ? 8 G B N2 1 +ATOM 399 N N3 . G B 1 8 ? 5.749 -2.910 79.765 1.00 18.58 ? 8 G B N3 1 +ATOM 400 C C4 . G B 1 8 ? 5.848 -3.762 78.718 1.00 18.58 ? 8 G B C4 1 +ATOM 401 P P . C B 1 9 ? -0.058 -3.688 77.330 1.00 24.49 ? 9 C B P 1 +ATOM 402 O OP1 . C B 1 9 ? -1.516 -3.685 77.613 1.00 25.07 ? 9 C B OP1 1 +ATOM 403 O OP2 . C B 1 9 ? 0.420 -3.858 75.936 1.00 23.43 ? 9 C B OP2 1 +ATOM 404 O "O5'" . C B 1 9 ? 0.569 -2.354 77.910 1.00 24.85 ? 9 C B "O5'" 1 +ATOM 405 C "C5'" . C B 1 9 ? 0.303 -1.957 79.248 1.00 26.04 ? 9 C B "C5'" 1 +ATOM 406 C "C4'" . C B 1 9 ? 1.142 -0.761 79.598 1.00 25.25 ? 9 C B "C4'" 1 +ATOM 407 O "O4'" . C B 1 9 ? 2.542 -1.143 79.650 1.00 25.29 ? 9 C B "O4'" 1 +ATOM 408 C "C3'" . C B 1 9 ? 1.114 0.345 78.560 1.00 25.75 ? 9 C B "C3'" 1 +ATOM 409 O "O3'" . C B 1 9 ? -0.046 1.146 78.714 1.00 27.76 ? 9 C B "O3'" 1 +ATOM 410 C "C2'" . C B 1 9 ? 2.398 1.092 78.879 1.00 23.60 ? 9 C B "C2'" 1 +ATOM 411 O "O2'" . C B 1 9 ? 2.286 1.890 80.038 1.00 25.65 ? 9 C B "O2'" 1 +ATOM 412 C "C1'" . C B 1 9 ? 3.346 -0.076 79.159 1.00 24.43 ? 9 C B "C1'" 1 +ATOM 413 N N1 . C B 1 9 ? 4.028 -0.532 77.932 1.00 22.07 ? 9 C B N1 1 +ATOM 414 C C2 . C B 1 9 ? 5.176 0.151 77.503 1.00 21.31 ? 9 C B C2 1 +ATOM 415 O O2 . C B 1 9 ? 5.581 1.118 78.166 1.00 22.76 ? 9 C B O2 1 +ATOM 416 N N3 . C B 1 9 ? 5.812 -0.262 76.379 1.00 19.93 ? 9 C B N3 1 +ATOM 417 C C4 . C B 1 9 ? 5.341 -1.308 75.694 1.00 20.48 ? 9 C B C4 1 +ATOM 418 N N4 . C B 1 9 ? 6.001 -1.690 74.601 1.00 20.46 ? 9 C B N4 1 +ATOM 419 C C5 . C B 1 9 ? 4.171 -2.012 76.103 1.00 21.14 ? 9 C B C5 1 +ATOM 420 C C6 . C B 1 9 ? 3.553 -1.596 77.219 1.00 20.79 ? 9 C B C6 1 +ATOM 421 P P . C B 1 10 ? -0.646 1.928 77.447 1.00 27.43 ? 10 C B P 1 +ATOM 422 O OP1 . C B 1 10 ? -1.856 2.633 77.941 1.00 29.86 ? 10 C B OP1 1 +ATOM 423 O OP2 . C B 1 10 ? -0.748 1.023 76.281 1.00 25.58 ? 10 C B OP2 1 +ATOM 424 O "O5'" . C B 1 10 ? 0.454 3.028 77.125 1.00 25.78 ? 10 C B "O5'" 1 +ATOM 425 C "C5'" . C B 1 10 ? 0.717 4.074 78.047 1.00 25.21 ? 10 C B "C5'" 1 +ATOM 426 C "C4'" . C B 1 10 ? 1.846 4.933 77.544 1.00 24.68 ? 10 C B "C4'" 1 +ATOM 427 O "O4'" . C B 1 10 ? 3.046 4.122 77.443 1.00 24.60 ? 10 C B "O4'" 1 +ATOM 428 C "C3'" . C B 1 10 ? 1.683 5.473 76.132 1.00 23.74 ? 10 C B "C3'" 1 +ATOM 429 O "O3'" . C B 1 10 ? 0.861 6.629 76.077 1.00 23.05 ? 10 C B "O3'" 1 +ATOM 430 C "C2'" . C B 1 10 ? 3.119 5.801 75.768 1.00 23.10 ? 10 C B "C2'" 1 +ATOM 431 O "O2'" . C B 1 10 ? 3.577 6.982 76.387 1.00 24.40 ? 10 C B "O2'" 1 +ATOM 432 C "C1'" . C B 1 10 ? 3.849 4.608 76.378 1.00 24.10 ? 10 C B "C1'" 1 +ATOM 433 N N1 . C B 1 10 ? 4.049 3.536 75.393 1.00 23.14 ? 10 C B N1 1 +ATOM 434 C C2 . C B 1 10 ? 5.050 3.707 74.440 1.00 22.88 ? 10 C B C2 1 +ATOM 435 O O2 . C B 1 10 ? 5.691 4.764 74.438 1.00 23.11 ? 10 C B O2 1 +ATOM 436 N N3 . C B 1 10 ? 5.292 2.729 73.545 1.00 21.93 ? 10 C B N3 1 +ATOM 437 C C4 . C B 1 10 ? 4.565 1.612 73.570 1.00 22.41 ? 10 C B C4 1 +ATOM 438 N N4 . C B 1 10 ? 4.861 0.659 72.683 1.00 20.58 ? 10 C B N4 1 +ATOM 439 C C5 . C B 1 10 ? 3.508 1.420 74.513 1.00 23.23 ? 10 C B C5 1 +ATOM 440 C C6 . C B 1 10 ? 3.288 2.400 75.401 1.00 21.92 ? 10 C B C6 1 +ATOM 441 P P . C B 1 11 ? -0.088 6.857 74.806 1.00 26.75 ? 11 C B P 1 +ATOM 442 O OP1 . C B 1 11 ? -0.910 8.067 75.088 1.00 26.65 ? 11 C B OP1 1 +ATOM 443 O OP2 . C B 1 11 ? -0.756 5.577 74.480 1.00 23.85 ? 11 C B OP2 1 +ATOM 444 O "O5'" . C B 1 11 ? 0.911 7.185 73.610 1.00 22.26 ? 11 C B "O5'" 1 +ATOM 445 C "C5'" . C B 1 11 ? 1.710 8.360 73.625 1.00 22.69 ? 11 C B "C5'" 1 +ATOM 446 C "C4'" . C B 1 11 ? 2.782 8.274 72.564 1.00 21.10 ? 11 C B "C4'" 1 +ATOM 447 O "O4'" . C B 1 11 ? 3.629 7.125 72.836 1.00 19.77 ? 11 C B "O4'" 1 +ATOM 448 C "C3'" . C B 1 11 ? 2.313 8.036 71.135 1.00 20.94 ? 11 C B "C3'" 1 +ATOM 449 O "O3'" . C B 1 11 ? 1.794 9.190 70.458 1.00 21.81 ? 11 C B "O3'" 1 +ATOM 450 C "C2'" . C B 1 11 ? 3.577 7.486 70.488 1.00 20.46 ? 11 C B "C2'" 1 +ATOM 451 O "O2'" . C B 1 11 ? 4.523 8.489 70.184 1.00 20.88 ? 11 C B "O2'" 1 +ATOM 452 C "C1'" . C B 1 11 ? 4.121 6.602 71.614 1.00 21.33 ? 11 C B "C1'" 1 +ATOM 453 N N1 . C B 1 11 ? 3.635 5.228 71.466 1.00 21.92 ? 11 C B N1 1 +ATOM 454 C C2 . C B 1 11 ? 4.263 4.403 70.533 1.00 22.22 ? 11 C B C2 1 +ATOM 455 O O2 . C B 1 11 ? 5.247 4.846 69.908 1.00 22.74 ? 11 C B O2 1 +ATOM 456 N N3 . C B 1 11 ? 3.789 3.151 70.332 1.00 22.04 ? 11 C B N3 1 +ATOM 457 C C4 . C B 1 11 ? 2.735 2.719 71.030 1.00 21.85 ? 11 C B C4 1 +ATOM 458 N N4 . C B 1 11 ? 2.284 1.489 70.785 1.00 20.40 ? 11 C B N4 1 +ATOM 459 C C5 . C B 1 11 ? 2.092 3.534 72.009 1.00 22.95 ? 11 C B C5 1 +ATOM 460 C C6 . C B 1 11 ? 2.575 4.770 72.195 1.00 22.86 ? 11 C B C6 1 +HETATM 461 TL TL . TL C 2 . ? 10.888 -4.572 76.006 0.50 43.39 ? 502 TL A TL 1 +HETATM 462 TL TL . TL D 2 . ? 17.547 -11.206 82.949 0.30 30.02 ? 501 TL B TL 1 +HETATM 463 O O . HOH E 3 . ? 17.181 -14.291 84.655 1.00 26.40 ? 18 HOH A O 1 +HETATM 464 O O . HOH E 3 . ? 16.448 -10.258 85.564 1.00 28.22 ? 19 HOH A O 1 +HETATM 465 O O . HOH E 3 . ? 9.385 -2.857 73.186 1.00 28.88 ? 23 HOH A O 1 +HETATM 466 O O . HOH E 3 . ? 15.306 -12.542 85.502 1.00 33.64 ? 26 HOH A O 1 +HETATM 467 O O . HOH E 3 . ? 11.159 0.341 70.821 1.00 37.35 ? 31 HOH A O 1 +HETATM 468 O O . HOH E 3 . ? 14.687 7.683 69.240 1.00 26.05 ? 32 HOH A O 1 +HETATM 469 O O . HOH E 3 . ? 10.884 4.807 82.555 1.00 40.29 ? 36 HOH A O 1 +HETATM 470 O O . HOH E 3 . ? 25.023 -17.130 78.564 1.00 40.55 ? 37 HOH A O 1 +HETATM 471 O O . HOH E 3 . ? 8.919 -14.785 84.325 1.00 27.94 ? 41 HOH A O 1 +HETATM 472 O O . HOH E 3 . ? 24.124 -22.127 77.142 1.00 41.68 ? 47 HOH A O 1 +HETATM 473 O O . HOH E 3 . ? 17.962 2.574 70.037 1.00 40.36 ? 48 HOH A O 1 +HETATM 474 O O . HOH E 3 . ? 8.532 5.422 80.147 1.00 46.13 ? 49 HOH A O 1 +HETATM 475 O O . HOH E 3 . ? 15.501 -17.643 87.914 1.00 47.18 ? 56 HOH A O 1 +HETATM 476 O O . HOH E 3 . ? 14.775 -11.874 89.822 1.00 44.01 ? 64 HOH A O 1 +HETATM 477 O O . HOH E 3 . ? 17.006 4.415 73.407 1.00 33.88 ? 66 HOH A O 1 +HETATM 478 O O . HOH E 3 . ? 16.695 4.513 79.504 1.00 36.08 ? 67 HOH A O 1 +HETATM 479 O O . HOH E 3 . ? 15.337 -3.374 79.679 1.00 34.89 ? 69 HOH A O 1 +HETATM 480 O O . HOH E 3 . ? 31.415 -19.745 81.661 1.00 43.51 ? 73 HOH A O 1 +HETATM 481 O O . HOH E 3 . ? 12.282 -1.624 86.644 1.00 47.64 ? 78 HOH A O 1 +HETATM 482 O O . HOH E 3 . ? 32.400 -23.530 85.970 1.00 39.89 ? 80 HOH A O 1 +HETATM 483 O O . HOH E 3 . ? 12.903 -1.386 72.386 1.00 37.95 ? 82 HOH A O 1 +HETATM 484 O O . HOH E 3 . ? 17.460 0.422 80.508 1.00 43.23 ? 83 HOH A O 1 +HETATM 485 O O . HOH E 3 . ? 17.880 -25.081 78.905 1.00 38.76 ? 85 HOH A O 1 +HETATM 486 O O . HOH E 3 . ? 26.757 -22.729 77.012 1.00 49.10 ? 86 HOH A O 1 +HETATM 487 O O . HOH E 3 . ? 16.458 1.206 75.786 1.00 34.25 ? 115 HOH A O 1 +HETATM 488 O O . HOH E 3 . ? 13.182 8.708 75.856 1.00 32.71 ? 121 HOH A O 1 +HETATM 489 O O . HOH E 3 . ? 9.724 -13.978 80.426 1.00 19.99 ? 131 HOH A O 1 +HETATM 490 O O . HOH E 3 . ? 18.157 -10.660 87.513 1.00 41.18 ? 169 HOH A O 1 +HETATM 491 O O . HOH E 3 . ? 18.318 -23.028 85.231 1.00 42.07 ? 173 HOH A O 1 +HETATM 492 O O . HOH E 3 . ? 19.408 -23.404 76.652 1.00 30.85 ? 218 HOH A O 1 +HETATM 493 O O . HOH E 3 . ? 20.292 -18.996 86.464 1.00 25.22 ? 310 HOH A O 1 +HETATM 494 O O . HOH E 3 . ? 16.950 6.142 69.121 1.00 29.61 ? 317 HOH A O 1 +HETATM 495 O O . HOH E 3 . ? 16.194 -22.471 77.759 1.00 23.02 ? 318 HOH A O 1 +HETATM 496 O O . HOH E 3 . ? 8.707 -1.054 71.200 1.00 20.95 ? 412 HOH A O 1 +HETATM 497 O O . HOH F 3 . ? 30.903 -8.983 82.988 1.00 31.36 ? 14 HOH B O 1 +HETATM 498 O O . HOH F 3 . ? 26.445 -5.128 85.645 1.00 33.32 ? 16 HOH B O 1 +HETATM 499 O O . HOH F 3 . ? 9.508 -6.816 73.400 1.00 30.89 ? 17 HOH B O 1 +HETATM 500 O O . HOH F 3 . ? 11.976 -5.698 73.389 1.00 28.79 ? 20 HOH B O 1 +HETATM 501 O O . HOH F 3 . ? 19.249 -12.870 85.556 1.00 26.48 ? 22 HOH B O 1 +HETATM 502 O O . HOH F 3 . ? 23.487 -5.544 82.811 1.00 33.42 ? 25 HOH B O 1 +HETATM 503 O O . HOH F 3 . ? 22.438 -10.731 88.083 1.00 37.82 ? 30 HOH B O 1 +HETATM 504 O O . HOH F 3 . ? 19.762 -15.958 87.874 1.00 39.22 ? 34 HOH B O 1 +HETATM 505 O O . HOH F 3 . ? 5.355 -4.371 72.966 1.00 29.73 ? 35 HOH B O 1 +HETATM 506 O O . HOH F 3 . ? 18.722 -6.806 79.244 1.00 36.93 ? 38 HOH B O 1 +HETATM 507 O O . HOH F 3 . ? 6.131 7.480 74.904 1.00 33.12 ? 39 HOH B O 1 +HETATM 508 O O . HOH F 3 . ? -0.471 -6.245 74.316 1.00 43.50 ? 40 HOH B O 1 +HETATM 509 O O . HOH F 3 . ? 0.071 2.048 81.624 1.00 40.24 ? 42 HOH B O 1 +HETATM 510 O O . HOH F 3 . ? 18.782 -11.282 71.452 1.00 37.41 ? 45 HOH B O 1 +HETATM 511 O O . HOH F 3 . ? 5.064 0.111 82.484 1.00 41.11 ? 55 HOH B O 1 +HETATM 512 O O . HOH F 3 . ? 4.300 -6.554 71.050 1.00 35.56 ? 57 HOH B O 1 +HETATM 513 O O . HOH F 3 . ? 20.764 -9.152 86.349 1.00 37.84 ? 58 HOH B O 1 +HETATM 514 O O . HOH F 3 . ? -2.929 -4.111 80.056 1.00 35.46 ? 59 HOH B O 1 +HETATM 515 O O . HOH F 3 . ? -3.233 -0.532 75.411 1.00 43.87 ? 60 HOH B O 1 +HETATM 516 O O . HOH F 3 . ? 28.560 -13.214 82.022 1.00 38.82 ? 61 HOH B O 1 +HETATM 517 O O . HOH F 3 . ? 5.070 2.826 80.317 1.00 38.11 ? 68 HOH B O 1 +HETATM 518 O O . HOH F 3 . ? -2.753 -2.436 68.069 1.00 52.24 ? 70 HOH B O 1 +HETATM 519 O O . HOH F 3 . ? 24.499 -4.070 88.396 1.00 36.54 ? 72 HOH B O 1 +HETATM 520 O O . HOH F 3 . ? 0.417 -2.106 69.153 1.00 44.08 ? 74 HOH B O 1 +HETATM 521 O O . HOH F 3 . ? 19.455 -4.492 80.256 1.00 38.26 ? 77 HOH B O 1 +HETATM 522 O O . HOH F 3 . ? 0.837 -4.348 71.000 1.00 47.80 ? 79 HOH B O 1 +HETATM 523 O O . HOH F 3 . ? 20.631 -10.222 72.980 1.00 45.91 ? 87 HOH B O 1 +HETATM 524 O O . HOH F 3 . ? 3.131 -1.790 72.397 1.00 25.77 ? 112 HOH B O 1 +HETATM 525 O O . HOH F 3 . ? 29.896 -7.396 89.637 1.00 24.33 ? 124 HOH B O 1 +HETATM 526 O O . HOH F 3 . ? 4.929 -13.663 73.027 1.00 43.26 ? 142 HOH B O 1 +HETATM 527 O O . HOH F 3 . ? 27.217 -15.656 79.981 1.00 40.28 ? 157 HOH B O 1 +HETATM 528 O O . HOH F 3 . ? 11.177 -8.974 67.730 1.00 46.99 ? 161 HOH B O 1 +HETATM 529 O O . HOH F 3 . ? 26.745 -5.483 79.583 1.00 36.64 ? 172 HOH B O 1 +HETATM 530 O O . HOH F 3 . ? 26.606 -4.484 91.954 1.00 45.71 ? 215 HOH B O 1 +HETATM 531 O O . HOH F 3 . ? 7.812 -5.069 74.175 1.00 23.85 ? 311 HOH B O 1 +HETATM 532 O O . HOH F 3 . ? 8.242 -12.356 78.497 1.00 20.10 ? 314 HOH B O 1 +HETATM 533 O O . HOH F 3 . ? 28.237 -5.109 89.705 1.00 28.64 ? 315 HOH B O 1 +HETATM 534 O O . HOH F 3 . ? -0.395 -5.964 81.164 1.00 24.03 ? 316 HOH B O 1 +HETATM 535 O O . HOH F 3 . ? 7.344 -13.083 74.613 1.00 29.74 ? 319 HOH B O 1 +HETATM 536 O O . HOH F 3 . ? 21.177 -13.260 87.674 1.00 21.91 ? 411 HOH B O 1 +#