data_UDBS38 # _entry.id UDBS38 # _audit.revision_id 1 _audit.creation_date 2001-10-03 _audit.update_record ; This preliminary mmCIF data file was originally created by the Nucleic Acid Database Project and is being released as part of the RCSB PDB data uniformity project. This data file is provided for test purposes. This file is not the author approved archival version of this entry which can be obtained in PDB format from ftp://ftp.rcsb.org or one of the PDB ftp mirror sites. ; # loop_ _audit_conform.dict_name _audit_conform.dict_version _audit_conform.dict_location cif_mm.dic 2.0.03 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/cif_mm.dic cif_pdbx.dic 0.8.07 http://pdb.rutgers.edu/mmcif/dictionaries/ascii/pdbx_exchange.dic # _database.entry_id UDBS38 _database.code_CSD SUMDAF # loop_ _database_2.database_id _database_2.database_code NDB UDBS38 RCSB UDBS38 # loop_ _database_PDB_rev.num _database_PDB_rev.date _database_PDB_rev.date_original _database_PDB_rev.status _database_PDB_rev.replaces _database_PDB_rev.mod_type 1 1994-05-04 1994-05-04 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Egli, M.' 'Lubini, P.' 'Bolli, M.' 'Dobler, M.' 'Leumann, C.' # _citation.id primary _citation.title ;Crystal Structure of a Parallel-Stranded Duplex of a Deoxycytidylyl-(3'-5')-deoxycytidine Analogue Containing Intranucleosidyl C(3')-C(5') Ethylene Bridges ; _citation.journal_abbrev J.Am.Chem.Soc. _citation.journal_volume 115 _citation.page_first 5855 _citation.page_last 5856 _citation.year 1993 _citation.journal_id_ASTM JACSAT _citation.country US _citation.journal_id_ISSN 0002-7863 _citation.journal_id_CSD 0004 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Egli, M.' primary 'Lubini, P.' primary 'Bolli, M.' primary 'Dobler, M.' primary 'Leumann, C.' # _cell.entry_id UDBS38 _cell.length_a 13.370 _cell.length_b 19.107 _cell.length_c 13.370 _cell.angle_alpha 90.00 _cell.angle_beta 91.45 _cell.angle_gamma 90.00 _cell.Z_PDB 4 _cell.pdbx_unique_axis ? # _symmetry.entry_id UDBS38 _symmetry.space_group_name_H-M 'P 1 21 1' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number ? # loop_ _entity.id _entity.type _entity.src_method _entity.pdbx_description _entity.formula_weight _entity.pdbx_number_of_molecules _entity.details 1 polymer syn ;DNA (5'-(C2H2)D(*CP*C)-3') ; 565.410 2 ? 2 non-polymer syn 'ETHENYLENE GROUP' 26.038 4 ? 3 water nat water 18.015 7 ? 4 non-polymer syn METHANOL 32.042 4 ? # _entity_poly.entity_id 1 _entity_poly.type polydeoxyribonucleotide _entity_poly.nstd_linkage no _entity_poly.nstd_monomer yes # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 +C 1 2 +C # 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 +C 'RNA linking' y 'CYTIDINE-5'-MONOPHOSPHATE' ? 'C9 H14 N3 O8 P1' 323.199 ETD non-polymer . 'ETHENYLENE GROUP' ? 'C2 H2' 26.038 HOH non-polymer . WATER ? 'H2 O1' 18.015 MOH non-polymer . METHANOL ? 'C1 H4 O1' 32.042 # _exptl.entry_id UDBS38 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas ? _exptl_crystal.density_percent_sol ? _exptl_crystal.density_Matthews ? _exptl_crystal.description ? # _exptl_crystal_grow.crystal_id 1 _exptl_crystal_grow.method 'VAPOR DIFFUSION, SITTING DROP' _exptl_crystal_grow.temp ? _exptl_crystal_grow.temp_details 'ROOM TEMPERATURE' _exptl_crystal_grow.pH ? _exptl_crystal_grow.pdbx_details ? _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 WATER 1 2 3 1 2 1 NH4+ 4 5 6 1 3 2 METHANOL 7 8 9 # _diffrn.id 1 _diffrn.ambient_temp 273.00 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'ENRAF-NONIUS CAD4' _diffrn_detector.pdbx_collection_date ? _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_wavelength.id 1 _diffrn_radiation_wavelength.wavelength 0.7100 # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # _reflns.entry_id UDBS38 _reflns.observed_criterion_sigma_I ? _reflns.observed_criterion_sigma_F 4.000 _reflns.d_resolution_low ? _reflns.d_resolution_high 1.040 _reflns.number_obs 2556 _reflns.number_all ? _reflns.percent_possible_obs ? _reflns.pdbx_Rmerge_I_obs ? _reflns.pdbx_Rsym_value ? _reflns.pdbx_netI_over_av_sigmaI ? _reflns.B_iso_Wilson_estimate ? _reflns.pdbx_redundancy ? _reflns.R_free_details ? # _computing.entry_id UDBS38 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement SHELXL-92 _computing.pdbx_structure_refinement_method ? # _refine.entry_id UDBS38 _refine.ls_number_reflns_obs 2556 _refine.ls_number_reflns_all ? _refine.pdbx_ls_sigma_I ? _refine.pdbx_ls_sigma_F 4.000 _refine.pdbx_data_cutoff_high_absF ? _refine.pdbx_data_cutoff_low_absF ? _refine.pdbx_data_cutoff_high_rms_absF ? _refine.ls_d_res_low ? _refine.ls_d_res_high 1.040 _refine.ls_percent_reflns_obs ? _refine.ls_R_factor_obs 0.0930000 _refine.ls_R_factor_all ? _refine.ls_R_factor_R_work ? _refine.ls_R_factor_R_free ? _refine.ls_R_factor_R_free_error ? _refine.ls_R_factor_R_free_error_details ? _refine.ls_percent_reflns_R_free ? _refine.ls_number_reflns_R_free ? _refine.ls_number_parameters ? _refine.ls_number_restraints ? _refine.occupancy_min ? _refine.occupancy_max ? _refine.B_iso_mean ? _refine.aniso_B[1][1] ? _refine.aniso_B[2][2] ? _refine.aniso_B[3][3] ? _refine.aniso_B[1][2] ? _refine.aniso_B[1][3] ? _refine.aniso_B[2][3] ? _refine.solvent_model_details ? _refine.solvent_model_param_ksol ? _refine.solvent_model_param_bsol ? _refine.pdbx_ls_cross_valid_method ? _refine.details ? _refine.pdbx_starting_model ? _refine.pdbx_method_to_determine_struct ? _refine.pdbx_isotropic_thermal_model ? _refine.pdbx_stereochemistry_target_values ? _refine.pdbx_stereochem_target_val_spec_case ? _refine.pdbx_R_Free_selection_details ? _refine.pdbx_overall_ESU_R_Free ? _refine.ls_redundancy_reflns_obs ? _refine.correlation_coeff_Fo_to_Fc ? _refine.correlation_coeff_Fo_to_Fc_free ? _refine.overall_SU_R_Cruickshank_DPI ? _refine.overall_SU_R_free ? _refine.overall_SU_ML ? _refine.overall_SU_B ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 70 _refine_hist.pdbx_number_atoms_ligand 8 _refine_hist.number_atoms_solvent 15 _refine_hist.number_atoms_total 93 _refine_hist.d_res_high 1.040 _refine_hist.d_res_low . # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number s_bond_d ? ? ? ? s_angle_d ? ? ? ? s_similar_dist ? ? ? ? s_from_restr_planes ? ? ? ? s_zero_chiral_vol ? ? ? ? s_non_zero_chiral_vol ? ? ? ? s_anti_bump_dis_restr ? ? ? ? s_rigid_bond_adp_cmpnt ? ? ? ? s_similar_adp_cmpnt ? ? ? ? s_approx_iso_adps ? ? ? ? # _pdbx_refine.entry_id UDBS38 _pdbx_refine.R_factor_all_no_cutoff ? _pdbx_refine.R_factor_obs_no_cutoff ? _pdbx_refine.free_R_factor_no_cutoff ? _pdbx_refine.free_R_val_test_set_size_perc_no_cutoff ? _pdbx_refine.free_R_val_test_set_ct_no_cutoff ? _pdbx_refine.R_factor_all_4sig_cutoff ? _pdbx_refine.R_factor_obs_4sig_cutoff 0.0930000 _pdbx_refine.free_R_factor_4sig_cutoff ? _pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff ? _pdbx_refine.free_R_val_test_set_ct_4sig_cutoff ? _pdbx_refine.number_reflns_obs_4sig_cutoff 2556 _pdbx_refine.number_reflns_obs_no_cutoff ? # _struct.entry_id UDBS38 _struct.title ;CRYSTAL STRUCTURE OF A PARALLEL-STRANDED DUPLEX OF A DEOXYCYTIDYLYL-(3'-5')-DEOXYCYTIDINE ANALOGUE CONTAINING INTRANUCLEOSIDYL C(3')-C(5') ETHYLENE BRIDGES ; _struct.pdbx_model_details ? # _struct_keywords.entry_id UDBS38 _struct_keywords.pdbx_keywords DNA _struct_keywords.text 'U-DNA, DOUBLE HELIX, PARALLEL HELIX, MODIFIED' # loop_ _struct_asym.id _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N 1 ? B N 1 ? C N 2 ? D N 2 ? E N 2 ? F N 2 ? G N 3 ? H N 4 ? I N 4 ? J N 4 ? K N 4 ? # _struct_biol.id 1 _struct_biol.pdbx_parent_biol_id ? _struct_biol.details ? # loop_ _struct_biol_gen.biol_id _struct_biol_gen.asym_id _struct_biol_gen.symmetry _struct_biol_gen.details _struct_biol_gen.pdbx_full_symmetry_operation 1 A 1_555 ? x,y,z 1 B 1_555 ? x,y,z 1 C 1_555 ? x,y,z 1 D 1_555 ? x,y,z 1 E 1_555 ? x,y,z 1 F 1_555 ? x,y,z 1 G 1_555 ? x,y,z 1 H 1_555 ? x,y,z 1 I 1_555 ? x,y,z 1 J 1_555 ? x,y,z 1 K 1_555 ? x,y,z # loop_ _struct_conn.id _struct_conn.conn_type_id _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 covale1 covale ? C ETD . C10 ? ? ? 1_555 A +C 1 C5* ? ? A ETD 1 A +C 1 1_555 ? ? ? ? ? ? ? covale2 covale ? C ETD . C11 ? ? ? 1_555 A +C 1 C3* ? ? A ETD 1 A +C 1 1_555 ? ? ? ? ? ? ? covale3 covale ? D ETD . C10 ? ? ? 1_555 A +C 2 C5* ? ? A ETD 2 A +C 2 1_555 ? ? ? ? ? ? ? covale4 covale ? D ETD . C11 ? ? ? 1_555 A +C 2 C3* ? ? A ETD 2 A +C 2 1_555 ? ? ? ? ? ? ? covale5 covale ? E ETD . C10 ? ? ? 1_555 B +C 1 C5* ? ? B ETD 3 B +C 3 1_555 ? ? ? ? ? ? ? covale6 covale ? E ETD . C11 ? ? ? 1_555 B +C 1 C3* ? ? B ETD 3 B +C 3 1_555 ? ? ? ? ? ? ? covale7 covale ? F ETD . C10 ? ? ? 1_555 B +C 2 C5* ? ? B ETD 4 B +C 4 1_555 ? ? ? ? ? ? ? covale8 covale ? F ETD . C11 ? ? ? 1_555 B +C 2 C3* ? ? B ETD 4 B +C 4 1_555 ? ? ? ? ? ? ? covale9 covale ? D ETD . C10 ? ? ? 1_555 A +C 2 C3* ? ? A ETD 2 A +C 2 1_555 ? ? ? ? ? ? ? covale10 covale ? D ETD . C11 ? ? ? 1_555 A +C 2 C5* ? ? A ETD 2 A +C 2 1_555 ? ? ? ? ? ? ? mismat1 mismat ? A +C 1 ? ? ? ? 1_555 B +C 1 ? ? ? A +C 1 B +C 3 1_555 ? ? ? ? ? ? ? mismat2 mismat ? A +C 2 ? ? ? ? 1_555 B +C 2 ? ? ? A +C 2 B +C 4 1_555 ? ? ? ? ? ? ? hydrog1 hydrog ? A +C 1 O2 ? ? ? 1_555 B +C 1 N4 ? ? A +C 1 B +C 3 1_555 ? ? ? ? ? ? 'C-C MISPAIR' hydrog2 hydrog ? A +C 1 N4 ? ? ? 1_555 B +C 1 O2 ? ? A +C 1 B +C 3 1_555 ? ? ? ? ? ? 'C-C MISPAIR' hydrog3 hydrog ? A +C 2 N4 ? ? ? 1_555 B +C 2 O2 ? ? A +C 2 B +C 4 1_555 ? ? ? ? ? ? 'C-C MISPAIR' hydrog4 hydrog ? A +C 2 O2 ? ? ? 1_555 B +C 2 N4 ? ? A +C 2 B +C 4 1_555 ? ? ? ? ? ? 'C-C MISPAIR' covale_sugar1 covale_sugar ? C ETD . C10 ? ? ? 1_555 A +C 1 C5* ? ? A ETD 1 A +C 1 1_555 ? ? ? ? ? ? ? covale_sugar2 covale_sugar ? C ETD . C11 ? ? ? 1_555 A +C 1 C3* ? ? A ETD 1 A +C 1 1_555 ? ? ? ? ? ? ? covale_sugar3 covale_sugar ? D ETD . C10 ? ? ? 1_555 A +C 2 C5* ? ? A ETD 2 A +C 2 1_555 ? ? ? ? ? ? ? covale_sugar4 covale_sugar ? D ETD . C11 ? ? ? 1_555 A +C 2 C3* ? ? A ETD 2 A +C 2 1_555 ? ? ? ? ? ? ? covale_sugar5 covale_sugar ? E ETD . C10 ? ? ? 1_555 B +C 1 C5* ? ? B ETD 3 B +C 3 1_555 ? ? ? ? ? ? ? covale_sugar6 covale_sugar ? E ETD . C11 ? ? ? 1_555 B +C 1 C3* ? ? B ETD 3 B +C 3 1_555 ? ? ? ? ? ? ? covale_sugar7 covale_sugar ? F ETD . C10 ? ? ? 1_555 B +C 2 C5* ? ? B ETD 4 B +C 4 1_555 ? ? ? ? ? ? ? covale_sugar8 covale_sugar ? F ETD . C11 ? ? ? 1_555 B +C 2 C3* ? ? B ETD 4 B +C 4 1_555 ? ? ? ? ? ? ? covale_sugar9 covale_sugar ? D ETD . C10 ? ? ? 1_555 A +C 2 C3* ? ? A ETD 2 A +C 2 1_555 ? ? ? ? ? ? ? covale_sugar10 covale_sugar ? D ETD . C11 ? ? ? 1_555 A +C 2 C5* ? ? A ETD 2 A +C 2 1_555 ? ? ? ? ? ? ? modres1 modres ? A +C 1 ? ? ? C 1_555 ? ? ? ? ? ? A +C 1 ? ? ? 1_555 ? ? ? ? ? ? 'CYTOSINE MODIFIED WITH C2H2' modres2 modres ? A +C 2 ? ? ? C 1_555 ? ? ? ? ? ? A +C 2 ? ? ? 1_555 ? ? ? ? ? ? 'CYTOSINE MODIFIED WITH C2H2' modres3 modres ? B +C 1 ? ? ? C 1_555 ? ? ? ? ? ? B +C 3 ? ? ? 1_555 ? ? ? ? ? ? 'CYTOSINE MODIFIED WITH C2H2' modres4 modres ? B +C 2 ? ? ? C 1_555 ? ? ? ? ? ? B +C 4 ? ? ? 1_555 ? ? ? ? ? ? 'CYTOSINE MODIFIED WITH C2H2' # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference covale ? ? hydrog ;For hydrogen bonding between nucleic acid bases, donor to acceptor distance of 2.2 -3.5 Angstroms was used. ; ? mismat ? ? covale_sugar ? ? modres ? ? # _database_PDB_matrix.entry_id UDBS38 _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 # _atom_sites.entry_id UDBS38 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.074794 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.001893 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.052337 _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] 0.074818 _atom_sites.fract_transf_vector[1] 0.00000 _atom_sites.fract_transf_vector[2] 0.00000 _atom_sites.fract_transf_vector[3] 0.00000 # _atom_sites_alt.id . _atom_sites_alt.details ? # loop_ _atom_type.symbol O C N 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.Cartn_x_esd _atom_site.Cartn_y_esd _atom_site.Cartn_z_esd _atom_site.occupancy_esd _atom_site.B_iso_or_equiv_esd _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 ? 1.829 -3.583 8.626 1.00 10.00 ? ? ? ? ? 1 +C A O5* 1 ATOM 2 C C5* . +C A 1 1 ? 2.898 -4.140 8.019 1.00 10.00 ? ? ? ? ? 1 +C A C5* 1 ATOM 3 C C4* . +C A 1 1 ? 3.140 -3.634 6.680 1.00 10.00 ? ? ? ? ? 1 +C A C4* 1 ATOM 4 O O4* . +C A 1 1 ? 2.884 -2.237 6.560 1.00 10.00 ? ? ? ? ? 1 +C A O4* 1 ATOM 5 C C3* . +C A 1 1 ? 4.708 -3.816 6.337 1.00 10.00 ? ? ? ? ? 1 +C A C3* 1 ATOM 6 O O3* . +C A 1 1 ? 4.733 -4.834 5.306 1.00 10.00 ? ? ? ? ? 1 +C A O3* 1 ATOM 7 C C2* . +C A 1 1 ? 5.130 -2.448 5.876 1.00 10.00 ? ? ? ? ? 1 +C A C2* 1 ATOM 8 C C1* . +C A 1 1 ? 3.831 -1.727 5.620 1.00 10.00 ? ? ? ? ? 1 +C A C1* 1 ATOM 9 N N1 . +C A 1 1 ? 3.831 -0.291 5.725 1.00 10.00 ? ? ? ? ? 1 +C A N1 1 ATOM 10 C C2 . +C A 1 1 ? 3.267 0.485 4.727 1.00 10.00 ? ? ? ? ? 1 +C A C2 1 ATOM 11 O O2 . +C A 1 1 ? 2.704 -0.009 3.782 1.00 10.00 ? ? ? ? ? 1 +C A O2 1 ATOM 12 N N3 . +C A 1 1 ? 3.386 1.838 4.866 1.00 10.00 ? ? ? ? ? 1 +C A N3 1 ATOM 13 C C4 . +C A 1 1 ? 4.020 2.436 5.885 1.00 10.00 ? ? ? ? ? 1 +C A C4 1 ATOM 14 N N4 . +C A 1 1 ? 4.147 3.734 5.881 1.00 10.00 ? ? ? ? ? 1 +C A N4 1 ATOM 15 C C5 . +C A 1 1 ? 4.572 1.626 6.925 1.00 10.00 ? ? ? ? ? 1 +C A C5 1 ATOM 16 C C6 . +C A 1 1 ? 4.427 0.279 6.839 1.00 10.00 ? ? ? ? ? 1 +C A C6 1 ATOM 17 P P . +C A 1 2 ? 6.117 -5.337 4.655 1.00 10.00 ? ? ? ? ? 2 +C A P 1 ATOM 18 O O1P . +C A 1 2 ? 5.972 -6.768 4.457 1.00 10.00 ? ? ? ? ? 2 +C A O1P 1 ATOM 19 O O2P . +C A 1 2 ? 7.268 -4.795 5.394 1.00 10.00 ? ? ? ? ? 2 +C A O2P 1 ATOM 20 O O5* . +C A 1 2 ? 6.163 -4.617 3.230 1.00 10.00 ? ? ? ? ? 2 +C A O5* 1 ATOM 21 C C5* . +C A 1 2 ? 5.376 -5.079 2.167 1.00 10.00 ? ? ? ? ? 2 +C A C5* 1 ATOM 22 C C4* . +C A 1 2 ? 4.058 -4.305 1.910 1.00 10.00 ? ? ? ? ? 2 +C A C4* 1 ATOM 23 O O4* . +C A 1 2 ? 4.106 -3.050 2.499 1.00 10.00 ? ? ? ? ? 2 +C A O4* 1 ATOM 24 C C3* . +C A 1 2 ? 3.955 -4.108 0.373 1.00 10.00 ? ? ? ? ? 2 +C A C3* 1 ATOM 25 O O3* . +C A 1 2 ? 2.671 -4.399 -0.133 1.00 10.00 ? ? ? ? ? 2 +C A O3* 1 ATOM 26 C C2* . +C A 1 2 ? 4.254 -2.664 0.167 1.00 10.00 ? ? ? ? ? 2 +C A C2* 1 ATOM 27 C C1* . +C A 1 2 ? 4.112 -2.075 1.434 1.00 10.00 ? ? ? ? ? 2 +C A C1* 1 ATOM 28 N N1 . +C A 1 2 ? 4.910 -0.954 1.930 1.00 10.00 ? ? ? ? ? 2 +C A N1 1 ATOM 29 C C2 . +C A 1 2 ? 4.574 0.369 1.616 1.00 10.00 ? ? ? ? ? 2 +C A C2 1 ATOM 30 O O2 . +C A 1 2 ? 3.632 0.562 0.818 1.00 10.00 ? ? ? ? ? 2 +C A O2 1 ATOM 31 N N3 . +C A 1 2 ? 5.279 1.378 2.104 1.00 10.00 ? ? ? ? ? 2 +C A N3 1 ATOM 32 C C4 . +C A 1 2 ? 6.338 1.145 2.916 1.00 10.00 ? ? ? ? ? 2 +C A C4 1 ATOM 33 N N4 . +C A 1 2 ? 6.981 2.134 3.447 1.00 10.00 ? ? ? ? ? 2 +C A N4 1 ATOM 34 C C5 . +C A 1 2 ? 6.701 -0.178 3.222 1.00 10.00 ? ? ? ? ? 2 +C A C5 1 ATOM 35 C C6 . +C A 1 2 ? 5.929 -1.150 2.767 1.00 10.00 ? ? ? ? ? 2 +C A C6 1 ATOM 36 O O5* . +C B 1 1 ? -2.136 8.835 4.623 1.00 10.00 ? ? ? ? ? 3 +C B O5* 1 ATOM 37 C C5* . +C B 1 1 ? -1.458 9.359 3.519 1.00 10.00 ? ? ? ? ? 3 +C B C5* 1 ATOM 38 C C4* . +C B 1 1 ? -0.076 8.904 3.415 1.00 10.00 ? ? ? ? ? 3 +C B C4* 1 ATOM 39 O O4* . +C B 1 1 ? 0.067 7.508 3.605 1.00 10.00 ? ? ? ? ? 3 +C B O4* 1 ATOM 40 C C3* . +C B 1 1 ? 0.298 9.133 1.897 1.00 10.00 ? ? ? ? ? 3 +C B C3* 1 ATOM 41 O O3* . +C B 1 1 ? 1.319 10.102 1.814 1.00 10.00 ? ? ? ? ? 3 +C B O3* 1 ATOM 42 C C2* . +C B 1 1 ? 0.758 7.771 1.421 1.00 10.00 ? ? ? ? ? 3 +C B C2* 1 ATOM 43 C C1* . +C B 1 1 ? 1.020 7.010 2.751 1.00 10.00 ? ? ? ? ? 3 +C B C1* 1 ATOM 44 N N1 . +C B 1 1 ? 0.888 5.563 2.676 1.00 10.00 ? ? ? ? ? 3 +C B N1 1 ATOM 45 C C2 . +C B 1 1 ? 1.883 4.828 3.308 1.00 10.00 ? ? ? ? ? 3 +C B C2 1 ATOM 46 O O2 . +C B 1 1 ? 2.782 5.312 3.922 1.00 10.00 ? ? ? ? ? 3 +C B O2 1 ATOM 47 N N3 . +C B 1 1 ? 1.762 3.435 3.193 1.00 10.00 ? ? ? ? ? 3 +C B N3 1 ATOM 48 C C4 . +C B 1 1 ? 0.722 2.860 2.467 1.00 10.00 ? ? ? ? ? 3 +C B C4 1 ATOM 49 N N4 . +C B 1 1 ? 0.750 1.536 2.384 1.00 10.00 ? ? ? ? ? 3 +C B N4 1 ATOM 50 C C5 . +C B 1 1 ? -0.248 3.716 1.946 1.00 10.00 ? ? ? ? ? 3 +C B C5 1 ATOM 51 C C6 . +C B 1 1 ? -0.180 5.012 2.092 1.00 10.00 ? ? ? ? ? 3 +C B C6 1 ATOM 52 P P . +C B 1 2 ? 2.017 10.628 0.457 1.00 10.00 ? ? ? ? ? 4 +C B P 1 ATOM 53 O O1P . +C B 1 2 ? 2.164 12.091 0.624 1.00 10.00 ? ? ? ? ? 4 +C B O1P 1 ATOM 54 O O2P . +C B 1 2 ? 1.278 10.096 -0.721 1.00 10.00 ? ? ? ? ? 4 +C B O2P 1 ATOM 55 O O5* . +C B 1 2 ? 3.472 9.871 0.400 1.00 10.00 ? ? ? ? ? 4 +C B O5* 1 ATOM 56 C C5* . +C B 1 2 ? 4.532 10.417 1.280 1.00 10.00 ? ? ? ? ? 4 +C B C5* 1 ATOM 57 C C4* . +C B 1 2 ? 4.732 9.620 2.566 1.00 10.00 ? ? ? ? ? 4 +C B C4* 1 ATOM 58 O O4* . +C B 1 2 ? 4.164 8.284 2.508 1.00 10.00 ? ? ? ? ? 4 +C B O4* 1 ATOM 59 C C3* . +C B 1 2 ? 6.196 9.414 2.732 1.00 10.00 ? ? ? ? ? 4 +C B C3* 1 ATOM 60 O O3* . +C B 1 2 ? 6.692 9.712 4.003 1.00 10.00 ? ? ? ? ? 4 +C B O3* 1 ATOM 61 C C2* . +C B 1 2 ? 6.440 7.895 2.478 1.00 10.00 ? ? ? ? ? 4 +C B C2* 1 ATOM 62 C C1* . +C B 1 2 ? 5.210 7.327 2.581 1.00 10.00 ? ? ? ? ? 4 +C B C1* 1 ATOM 63 N N1 . +C B 1 2 ? 4.723 6.207 1.767 1.00 10.00 ? ? ? ? ? 4 +C B N1 1 ATOM 64 C C2 . +C B 1 2 ? 5.039 4.954 2.117 1.00 10.00 ? ? ? ? ? 4 +C B C2 1 ATOM 65 O O2 . +C B 1 2 ? 5.817 4.743 3.062 1.00 10.00 ? ? ? ? ? 4 +C B O2 1 ATOM 66 N N3 . +C B 1 2 ? 4.546 3.915 1.377 1.00 10.00 ? ? ? ? ? 4 +C B N3 1 ATOM 67 C C4 . +C B 1 2 ? 3.733 4.167 0.305 1.00 10.00 ? ? ? ? ? 4 +C B C4 1 ATOM 68 N N4 . +C B 1 2 ? 3.263 3.109 -0.361 1.00 10.00 ? ? ? ? ? 4 +C B N4 1 ATOM 69 C C5 . +C B 1 2 ? 3.406 5.463 -0.087 1.00 10.00 ? ? ? ? ? 4 +C B C5 1 ATOM 70 C C6 . +C B 1 2 ? 3.860 6.472 0.682 1.00 10.00 ? ? ? ? ? 4 +C B C6 1 HETATM 71 C C10 . ETD C 2 . ? 4.177 -3.753 8.692 1.00 10.00 ? ? ? ? ? 1 ETD A C10 1 HETATM 72 C C11 . ETD C 2 . ? 5.246 -4.364 7.668 1.00 10.00 ? ? ? ? ? 1 ETD A C11 1 HETATM 73 C C10 . ETD D 2 . ? 5.054 -5.040 -0.207 1.00 10.00 ? ? ? ? ? 2 ETD A C10 1 HETATM 74 C C11 . ETD D 2 . ? 6.212 -4.966 0.845 1.00 10.00 ? ? ? ? ? 2 ETD A C11 1 HETATM 75 C C10 . ETD E 2 . ? -2.112 9.101 2.291 1.00 10.00 ? ? ? ? ? 3 ETD B C10 1 HETATM 76 C C11 . ETD E 2 . ? -1.020 9.596 1.248 1.00 10.00 ? ? ? ? ? 3 ETD B C11 1 HETATM 77 C C10 . ETD F 2 . ? 5.811 10.293 0.476 1.00 10.00 ? ? ? ? ? 4 ETD B C10 1 HETATM 78 C C11 . ETD F 2 . ? 6.838 10.322 1.677 1.00 10.00 ? ? ? ? ? 4 ETD B C11 1 HETATM 79 O O . HOH G 3 . ? -2.089 17.334 2.184 1.00 10.00 ? ? ? ? ? 5 HOH ? O 1 HETATM 80 O O . HOH G 3 . ? 8.577 -2.554 4.674 1.00 10.00 ? ? ? ? ? 6 HOH ? O 1 HETATM 81 O O . HOH G 3 . ? 0.768 13.105 2.919 1.00 10.00 ? ? ? ? ? 7 HOH ? O 1 HETATM 82 O O . HOH G 3 . ? 3.558 -7.730 5.872 1.00 10.00 ? ? ? ? ? 8 HOH ? O 1 HETATM 83 O O . HOH G 3 . ? 12.367 2.593 7.505 1.00 10.00 ? ? ? ? ? 9 HOH ? O 1 HETATM 84 O O . HOH G 3 . ? 8.815 -1.731 6.733 1.00 10.00 ? ? ? ? ? 10 HOH ? O 1 HETATM 85 O O . HOH G 3 . ? -0.363 15.703 2.894 1.00 10.00 ? ? ? ? ? 11 HOH ? O 1 HETATM 86 C C . MOH H 4 . ? 0.410 5.736 6.611 1.00 10.00 ? ? ? ? ? 12 MOH ? C 1 HETATM 87 O O . MOH H 4 . ? -0.067 4.668 5.852 1.00 10.00 ? ? ? ? ? 12 MOH ? O 1 HETATM 88 C C . MOH I 4 . ? 2.452 3.701 9.454 1.00 10.00 ? ? ? ? ? 13 MOH ? C 1 HETATM 89 O O . MOH I 4 . ? 1.665 3.571 10.590 1.00 10.00 ? ? ? ? ? 13 MOH ? O 1 HETATM 90 C C . MOH J 4 . ? 10.343 1.487 3.744 1.00 10.00 ? ? ? ? ? 14 MOH ? C 1 HETATM 91 O O . MOH J 4 . ? 9.394 1.699 4.764 1.00 10.00 ? ? ? ? ? 14 MOH ? O 1 HETATM 92 C C . MOH K 4 . ? -0.015 -0.189 5.680 1.00 10.00 ? ? ? ? ? 15 MOH ? C 1 HETATM 93 O O . MOH K 4 . ? 0.517 0.720 6.609 1.00 10.00 ? ? ? ? ? 15 MOH ? O 1 # _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.U[1][1] ? _atom_site_anisotrop.U[1][2] ? _atom_site_anisotrop.U[1][3] ? _atom_site_anisotrop.U[2][2] ? _atom_site_anisotrop.U[2][3] ? _atom_site_anisotrop.U[3][3] ? _atom_site_anisotrop.U[1][1]_esd ? _atom_site_anisotrop.U[1][2]_esd ? _atom_site_anisotrop.U[1][3]_esd ? _atom_site_anisotrop.U[2][2]_esd ? _atom_site_anisotrop.U[2][3]_esd ? _atom_site_anisotrop.U[3][3]_esd ? _atom_site_anisotrop.pdbx_auth_seq_id ? _atom_site_anisotrop.pdbx_auth_comp_id ? _atom_site_anisotrop.pdbx_auth_asym_id ? # 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 A 1 1 +C 1 1 1 +C +C A A 1 2 +C 2 2 2 +C +C A B 1 1 +C 1 3 3 +C +C B B 1 2 +C 2 4 4 +C +C B #