data_ZDFS33 # _entry.id ZDFS33 # _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 ZDFS33 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB ZDFS33 RCSB ZDFS33 # 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 1993-01-26 1993-01-26 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Zhang, H.' 'Van Der Marel, G.A.' 'Van Boom, J.H.' 'Wang, A. H.-J.' # _citation.id primary _citation.title ;Conformational Perturbation of the Anticancer Nucleoside Arabinosylcytosine on Z-DNA: Molecular Structure of (araC-dG)3 at 1.3 Angstroms Resolution ; _citation.journal_abbrev Biopolymers _citation.journal_volume 32 _citation.page_first 1559 _citation.page_last 1569 _citation.year 1992 _citation.journal_id_ASTM BIPMAA _citation.country US _citation.journal_id_ISSN 0006-3525 _citation.journal_id_CSD 0161 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Zhang, H.' primary 'Van Der Marel, G.A.' primary 'Van Boom, J.H.' primary 'Wang, A. H.-J.' # _cell.entry_id ZDFS33 _cell.length_a 17.960 _cell.length_b 17.960 _cell.length_c 43.220 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 120.00 _cell.Z_PDB 12 _cell.pdbx_unique_axis ? # _symmetry.entry_id ZDFS33 _symmetry.space_group_name_H-M 'P 65 2 2' _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'-ARA(*CP*)-D(*GP*)-ARA(*CP*)-D(*GP*)-ARA(*CP*)-D(*GP) -3') ; 605.434 1 ? 2 water nat water 18.015 16 ? # _entity_poly.entity_id 1 _entity_poly.type other _entity_poly.nstd_linkage no _entity_poly.nstd_monomer no # loop_ _entity_poly_seq.entity_id _entity_poly_seq.num _entity_poly_seq.mon_id 1 1 C 1 2 G # 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 G 'RNA linking' y 'GUANOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O8 P1' 363.223 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id ZDFS33 _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' _exptl_crystal_grow.temp ? _exptl_crystal_grow.temp_details ? _exptl_crystal_grow.pH 7.50 _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 MPD 4 5 6 1 3 1 'NA CACODYLATE' 7 8 9 1 4 1 MGCL2 10 11 12 1 5 1 NACL 13 14 15 1 6 1 SPERMINE_HCL 16 17 18 1 7 2 WATER 19 20 21 1 8 2 MPD 22 23 24 # _diffrn.id 1 _diffrn.ambient_temp 293.00 _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'RIGAKU AFC-5R' _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 1.5400 # _diffrn_source.diffrn_id 1 _diffrn_source.source 'ROTATING ANODE' _diffrn_source.type 'RIGAKU AFC-5R' _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # _reflns.entry_id ZDFS33 _reflns.observed_criterion_sigma_I ? _reflns.observed_criterion_sigma_F 3.000 _reflns.d_resolution_low ? _reflns.d_resolution_high 1.300 _reflns.number_obs 1123 _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 ZDFS33 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement NUCLSQ _computing.pdbx_structure_refinement_method KONNERT-HENDRICKSON # loop_ _refine.entry_id _refine.ls_number_reflns_obs _refine.ls_number_reflns_all _refine.pdbx_ls_sigma_I _refine.pdbx_ls_sigma_F _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 _refine.ls_percent_reflns_obs _refine.ls_R_factor_obs _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 ZDFS33 737 ? ? 3.000 ? ? ? 10.000 1.300 ? 0.2870000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ZDFS33 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 42 _refine_hist.pdbx_number_atoms_ligand 0 _refine_hist.number_atoms_solvent 16 _refine_hist.number_atoms_total 58 _refine_hist.d_res_high 1.300 _refine_hist.d_res_low 10.000 # loop_ _refine_ls_restr.type _refine_ls_restr.dev_ideal _refine_ls_restr.dev_ideal_target _refine_ls_restr.weight _refine_ls_restr.number n_bond_d ? ? ? ? n_angle_d ? ? ? ? n_planar_d ? ? ? ? n_hb_or_metal_coord ? ? ? ? n_sugar_bond_it ? ? ? ? n_sugar_angle_it ? ? ? ? n_phos_bond_it ? ? ? ? n_phos_angle_it ? ? ? ? n_bond_angle_restr ? ? ? ? n_dihedral_angle_restr ? ? ? ? n_impr_tor ? ? ? ? n_sugar_bond_d ? ? ? ? n_sugar_bond_angle_d ? ? ? ? n_phos_bond_d ? ? ? ? n_phos_bond_angle_d ? ? ? ? n_plane_restr ? ? ? ? n_chiral_restr ? ? ? ? n_singtor_nbd ? ? ? ? n_multtor_nbd ? ? ? ? n_xhyhbond_nbd ? ? ? ? # _struct.entry_id ZDFS33 _struct.title ;CONFORMATIONAL PERTURBATION OF THE ANTICANCER NUCLEOSIDE ARABINOSYLCYTOSINE ON Z-DNA: MOLECULAR STRUCTURE OF (ARAC-DG)3 AT 1.3 ANGSTROMS RESOLUTION ; _struct.pdbx_model_details ? # _struct_keywords.entry_id ZDFS33 _struct_keywords.pdbx_keywords DNA _struct_keywords.text 'Z-DNA, DOUBLE HELIX, MODIFIED' # loop_ _struct_asym.id _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N 1 ? G N 2 ? # _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 A 5_555 ? y,-x+y,1/6+z 1 A 6_554 ? x-y,x,-1/6+z 1 A 8_555 ? x-y,-y,-z 1 A 10_555 ? -y,-x,1/6-z 1 A 12_554 ? x,x-y,-1/6-z 1 G 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 hydrog1 hydrog ? A C 1 N3 ? ? ? 1_555 A G 2 N1 ? ? A C 1 A G 2 8_555 ? ? ? ? ? ? WATSON-CRICK hydrog2 hydrog ? A C 1 N4 ? ? ? 1_555 A G 2 O6 ? ? A C 1 A G 2 8_555 ? ? ? ? ? ? WATSON-CRICK hydrog3 hydrog ? A C 1 O2 ? ? ? 1_555 A G 2 N2 ? ? A C 1 A G 2 8_555 ? ? ? ? ? ? WATSON-CRICK hydrog4 hydrog ? A G 2 N2 ? ? ? 1_555 A C 1 O2 ? ? A G 2 A C 1 8_555 ? ? ? ? ? ? WATSON-CRICK hydrog5 hydrog ? A G 2 O6 ? ? ? 1_555 A C 1 N4 ? ? A G 2 A C 1 8_555 ? ? ? ? ? ? WATSON-CRICK hydrog6 hydrog ? A G 2 N1 ? ? ? 1_555 A C 1 N3 ? ? A G 2 A C 1 8_555 ? ? ? ? ? ? WATSON-CRICK # _struct_conn_type.id hydrog _struct_conn_type.criteria ;For hydrogen bonding between nucleic acid bases, donor to acceptor distance of 2.2 -3.5 Angstroms was used. ; _struct_conn_type.reference ? # _database_PDB_matrix.entry_id ZDFS33 _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 ZDFS33 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.055679 _atom_sites.fract_transf_matrix[1][2] 0.032146 _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] 0.064293 _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] 0.023137 _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 P O C N # 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 P P . C A 1 1 ? 0.198 -7.746 -0.735 1.00 24.00 ? ? ? ? ? 1 C A P 1 ATOM 2 O O1P . C A 1 1 ? -0.323 -7.279 -2.118 1.00 21.90 ? ? ? ? ? 1 C A O1P 1 ATOM 3 O O2P . C A 1 1 ? -0.530 -9.130 -0.648 1.00 26.50 ? ? ? ? ? 1 C A O2P 1 ATOM 4 O O5* . C A 1 1 ? -0.332 -6.890 0.519 1.00 22.80 ? ? ? ? ? 1 C A O5* 1 ATOM 5 C C5* . C A 1 1 ? -0.117 -6.766 1.902 1.00 24.00 ? ? ? ? ? 1 C A C5* 1 ATOM 6 C C4* . C A 1 1 ? -0.709 -5.459 2.420 1.00 23.80 ? ? ? ? ? 1 C A C4* 1 ATOM 7 O O4* . C A 1 1 ? 0.224 -4.651 3.155 1.00 23.30 ? ? ? ? ? 1 C A O4* 1 ATOM 8 C C3* . C A 1 1 ? -1.374 -4.588 1.383 1.00 23.40 ? ? ? ? ? 1 C A C3* 1 ATOM 9 O O3* . C A 1 1 ? -2.568 -3.982 2.075 1.00 24.30 ? ? ? ? ? 1 C A O3* 1 ATOM 10 C C2* . C A 1 1 ? -0.377 -3.577 0.994 1.00 23.10 ? ? ? ? ? 1 C A C2* 1 ATOM 11 O O2* . C A 1 1 ? 0.431 -3.857 -0.130 1.00 23.40 ? ? ? ? ? 1 C A O2* 1 ATOM 12 C C1* . C A 1 1 ? 0.368 -3.469 2.334 1.00 23.10 ? ? ? ? ? 1 C A C1* 1 ATOM 13 N N1 . C A 1 1 ? 1.769 -3.126 2.118 1.00 22.60 ? ? ? ? ? 1 C A N1 1 ATOM 14 C C2 . C A 1 1 ? 2.012 -1.742 2.031 1.00 22.80 ? ? ? ? ? 1 C A C2 1 ATOM 15 O O2 . C A 1 1 ? 1.167 -0.871 2.075 1.00 22.20 ? ? ? ? ? 1 C A O2 1 ATOM 16 N N3 . C A 1 1 ? 3.367 -1.447 1.902 1.00 22.50 ? ? ? ? ? 1 C A N3 1 ATOM 17 C C4 . C A 1 1 ? 4.310 -2.333 1.815 1.00 22.50 ? ? ? ? ? 1 C A C4 1 ATOM 18 N N4 . C A 1 1 ? 5.559 -1.913 1.772 1.00 23.30 ? ? ? ? ? 1 C A N4 1 ATOM 19 C C5 . C A 1 1 ? 3.978 -3.686 1.902 1.00 22.80 ? ? ? ? ? 1 C A C5 1 ATOM 20 C C6 . C A 1 1 ? 2.757 -4.028 2.075 1.00 22.70 ? ? ? ? ? 1 C A C6 1 ATOM 21 P P . G A 1 2 ? 1.042 -5.164 -5.921 1.00 27.60 ? ? ? ? ? 2 G A P 1 ATOM 22 O O1P . G A 1 2 ? -0.332 -4.837 -5.921 1.00 29.80 ? ? ? ? ? 2 G A O1P 1 ATOM 23 O O2P . G A 1 2 ? 1.563 -6.004 -7.002 1.00 30.50 ? ? ? ? ? 2 G A O2P 1 ATOM 24 O O5* . G A 1 2 ? 1.482 -6.299 -4.797 1.00 22.30 ? ? ? ? ? 2 G A O5* 1 ATOM 25 C C5* . G A 1 2 ? 2.658 -5.942 -4.149 1.00 21.00 ? ? ? ? ? 2 G A C5* 1 ATOM 26 C C4* . G A 1 2 ? 2.892 -6.875 -3.025 1.00 21.20 ? ? ? ? ? 2 G A C4* 1 ATOM 27 O O4* . G A 1 2 ? 4.265 -6.766 -2.853 1.00 20.70 ? ? ? ? ? 2 G A O4* 1 ATOM 28 C C3* . G A 1 2 ? 2.362 -6.641 -1.686 1.00 21.30 ? ? ? ? ? 2 G A C3* 1 ATOM 29 O O3* . G A 1 2 ? 1.706 -7.839 -1.167 1.00 22.30 ? ? ? ? ? 2 G A O3* 1 ATOM 30 C C2* . G A 1 2 ? 3.538 -6.439 -0.778 1.00 21.30 ? ? ? ? ? 2 G A C2* 1 ATOM 31 C C1* . G A 1 2 ? 4.732 -6.486 -1.599 1.00 22.10 ? ? ? ? ? 2 G A C1* 1 ATOM 32 N N9 . G A 1 2 ? 5.325 -5.179 -1.772 1.00 22.50 ? ? ? ? ? 2 G A N9 1 ATOM 33 C C8 . G A 1 2 ? 6.708 -4.962 -1.902 1.00 23.10 ? ? ? ? ? 2 G A C8 1 ATOM 34 N N7 . G A 1 2 ? 7.013 -3.655 -1.988 1.00 23.50 ? ? ? ? ? 2 G A N7 1 ATOM 35 C C5 . G A 1 2 ? 5.765 -3.017 -1.902 1.00 23.50 ? ? ? ? ? 2 G A C5 1 ATOM 36 C C6 . G A 1 2 ? 5.442 -1.649 -2.031 1.00 23.40 ? ? ? ? ? 2 G A C6 1 ATOM 37 O O6 . G A 1 2 ? 6.214 -0.747 -2.161 1.00 23.50 ? ? ? ? ? 2 G A O6 1 ATOM 38 N N1 . G A 1 2 ? 4.059 -1.369 -1.902 1.00 23.50 ? ? ? ? ? 2 G A N1 1 ATOM 39 C C2 . G A 1 2 ? 3.188 -2.349 -1.686 1.00 23.30 ? ? ? ? ? 2 G A C2 1 ATOM 40 N N2 . G A 1 2 ? 1.904 -1.991 -1.513 1.00 23.70 ? ? ? ? ? 2 G A N2 1 ATOM 41 N N3 . G A 1 2 ? 3.475 -3.655 -1.686 1.00 23.40 ? ? ? ? ? 2 G A N3 1 ATOM 42 C C4 . G A 1 2 ? 4.759 -3.951 -1.815 1.00 23.30 ? ? ? ? ? 2 G A C4 1 HETATM 43 O O . HOH G 2 . ? -9.097 -0.669 0.951 1.00 23.50 ? ? ? ? ? 3 HOH ? O 1 HETATM 44 O O . HOH G 2 . ? 0.054 -11.852 -2.550 1.00 26.10 ? ? ? ? ? 4 HOH ? O 1 HETATM 45 O O . HOH G 2 . ? -2.209 -10.825 -1.729 1.00 27.60 ? ? ? ? ? 5 HOH ? O 1 HETATM 46 O O . HOH G 2 . ? -2.775 6.797 1.167 1.00 30.60 ? ? ? ? ? 6 HOH ? O 1 HETATM 47 O O . HOH G 2 . ? -6.843 6.035 3.414 1.00 34.20 ? ? ? ? ? 7 HOH ? O 1 HETATM 48 O O . HOH G 2 . ? -2.335 -7.746 -0.648 1.00 35.70 ? ? ? ? ? 8 HOH ? O 1 HETATM 49 O O . HOH G 2 . ? -0.745 4.899 2.464 1.00 37.20 ? ? ? ? ? 9 HOH ? O 1 HETATM 50 O O . HOH G 2 . ? -3.906 4.868 3.025 1.00 40.40 ? ? ? ? ? 10 HOH ? O 1 HETATM 51 O O . HOH G 2 . ? -1.841 3.469 0.864 1.00 42.60 ? ? ? ? ? 11 HOH ? O 1 HETATM 52 O O . HOH G 2 . ? 3.080 0.327 1.210 1.00 47.30 ? ? ? ? ? 12 HOH ? O 1 HETATM 53 O O . HOH G 2 . ? 8.666 0.762 -3.847 1.00 51.20 ? ? ? ? ? 13 HOH ? O 1 HETATM 54 O O . HOH G 2 . ? -7.552 5.397 0.086 1.00 52.00 ? ? ? ? ? 14 HOH ? O 1 HETATM 55 O O . HOH G 2 . ? -6.717 0.529 1.297 1.00 57.20 ? ? ? ? ? 15 HOH ? O 1 HETATM 56 O O . HOH G 2 . ? -0.943 0.700 2.291 1.00 63.40 ? ? ? ? ? 16 HOH ? O 1 HETATM 57 O O . HOH G 2 . ? -5.864 3.313 2.204 1.00 64.30 ? ? ? ? ? 17 HOH ? O 1 HETATM 58 O O . HOH G 2 . ? -7.292 2.458 -0.346 1.00 64.40 ? ? ? ? ? 18 HOH ? 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 G 2 2 2 G G A # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment 'ALL ATOMS' TR isotropic 'ALL WATERS' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment 'ALL ATOMS' fix 'ALL WATERS' fix #