data_DDB011 # _entry.id DDB011 # _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 DDB011 _database.code_CSD BEJXET # loop_ _database_2.database_id _database_2.database_code NDB DDB011 RCSB DDB011 # 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 1988-08-18 1988-08-18 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Takusagawa, F.' 'Dabrow, M.' 'Neidle, S.' 'Berman, H.M.' # loop_ _citation.id _citation.title _citation.journal_abbrev _citation.journal_volume _citation.page_first _citation.page_last _citation.year _citation.journal_id_ASTM _citation.country _citation.journal_id_ISSN _citation.journal_id_CSD _citation.book_publisher primary ;The Structure of a Pseudo Intercalated Complex between Actinomycin and the DNA Binding Sequence d(GpC) ; Nature 296 466 469 1982 NATUAS UK 0028-0836 0006 ? 1 'Some New Aspects of Actinomycin D-Nucleic Acid Binding' 'Cold Spring Harbor Symp. Quant.Biol.' 47 315 321 1983 CSHSAZ US 0091-7451 0421 ? # loop_ _citation_author.citation_id _citation_author.name primary 'Takusagawa, F.' primary 'Dabrow, M.' primary 'Neidle, S.' primary 'Berman, H.M.' 1 'Takusagawa, F.' 1 'Berman, H.M.' # _cell.entry_id DDB011 _cell.length_a 16.577 _cell.length_b 16.577 _cell.length_c 56.200 _cell.angle_alpha 90.00 _cell.angle_beta 90.00 _cell.angle_gamma 120.00 _cell.Z_PDB 6 _cell.pdbx_unique_axis ? # _symmetry.entry_id DDB011 _symmetry.space_group_name_H-M 'P 32 2 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 man ;DNA (5'-D(*GP*C)-3') ; 605.434 1 ? 2 non-polymer syn 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZIN-3-ONE 296.282 1 ? 3 non-polymer syn SARCOSINE 89.094 1 ? 4 non-polymer syn N-METHYLVALINE 131.174 1 ? 5 non-polymer syn THREONINE 119.120 1 ? 6 non-polymer syn VALINE 117.147 1 ? 7 non-polymer syn PROLINE 116.140 1 ? 8 water nat water 18.015 40 ? 9 water nat water 18.015 44 ? # _entity_poly.entity_id 1 _entity_poly.type polydeoxyribonucleotide _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 G 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 G 'RNA linking' y 'GUANOSINE-5'-MONOPHOSPHATE' ? 'C10 H14 N5 O8 P1' 363.223 C 'RNA linking' y 'CYTIDINE-5'-MONOPHOSPHATE' ? 'C9 H14 N3 O8 P1' 323.199 PXZ non-polymer . 2-AMINO-1,9-DICARBONYL-4,6-DIMETHYL-10-DEHYDRO-PHENOXAZIN-3-ONE PHENOXAZINE 'C16 H12 N2 O4' 296.282 SAR 'L-peptide linking' n SARCOSINE ? 'C3 H7 N1 O2' 89.094 MVA 'L-peptide linking' n N-METHYLVALINE ? 'C6 H13 N1 O2' 131.174 THR 'L-peptide linking' y THREONINE ? 'C4 H9 N1 O3' 119.120 VAL 'L-peptide linking' y VALINE ? 'C5 H11 N1 O2' 117.147 PRO 'L-peptide linking' y PROLINE ? 'C5 H10 N1 O2' 116.140 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id DDB011 _exptl.method 'X-RAY DIFFRACTION' _exptl.crystals_number ? # _exptl_crystal.id 1 _exptl_crystal.density_meas 1.3600 _exptl_crystal.density_Matthews ? _exptl_crystal.density_percent_sol ? _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 ? _exptl_crystal_grow.pdbx_details ? _exptl_crystal_grow.pdbx_pH_range ? # _exptl_crystal_grow_comp.crystal_id 1 _exptl_crystal_grow_comp.id 1 _exptl_crystal_grow_comp.sol_id 1 _exptl_crystal_grow_comp.name WATER _exptl_crystal_grow_comp.volume 1 _exptl_crystal_grow_comp.conc 2 _exptl_crystal_grow_comp.details 3 # _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 ? _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 ? # _diffrn_source.diffrn_id 1 _diffrn_source.source ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # loop_ _reflns.entry_id _reflns.observed_criterion_sigma_I _reflns.observed_criterion_sigma_F _reflns.d_resolution_low _reflns.d_resolution_high _reflns.number_obs _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 DDB011 1.000 ? ? 1.500 1668 3706 ? ? ? ? ? ? ? DDB011 2.000 ? ? ? 1234 ? ? ? ? ? ? ? ? DDB011 ? ? ? ? 967 ? ? ? ? ? ? ? ? # _computing.entry_id DDB011 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement ? _computing.pdbx_structure_refinement_method 'CONSTRAINED RESTRAINED L. SQUARES' # _refine.entry_id DDB011 _refine.ls_number_reflns_obs 967 _refine.ls_number_reflns_all ? _refine.pdbx_ls_sigma_I 2.000 _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 1.500 _refine.ls_percent_reflns_obs ? _refine.ls_R_factor_obs 0.1500000 _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 ; TRANSLATION FOR G-C FOR SYMMETRY 1) 0,0,0 TRANSLATION FOR G-C FOR SYMMETRY 2) 1,0,-1 TRANSLATION FOR AMD FOR SYMMETRY 1) 0,0,0 TRANSLATION FOR AMD FOR SYMMETRY 5) 0,0,1 ; _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 38 _refine_hist.pdbx_number_atoms_ligand 47 _refine_hist.number_atoms_solvent 84 _refine_hist.number_atoms_total 169 _refine_hist.d_res_high 1.500 _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 o_bond_d ? ? ? ? o_bond_d_na ? ? ? ? o_bond_d_prot ? ? ? ? o_angle_d ? ? ? ? o_angle_d_na ? ? ? ? o_angle_d_prot ? ? ? ? o_angle_deg ? ? ? ? o_angle_deg_na ? ? ? ? o_angle_deg_prot ? ? ? ? o_dihedral_angle_d ? ? ? ? o_dihedral_angle_d_na ? ? ? ? o_dihedral_angle_d_prot ? ? ? ? o_improper_angle_d ? ? ? ? o_improper_angle_d_na ? ? ? ? o_improper_angle_d_prot ? ? ? ? o_mcbond_it ? ? ? ? o_mcangle_it ? ? ? ? o_scbond_it ? ? ? ? o_scangle_it ? ? ? ? # _struct.entry_id DDB011 _struct.title ;THE STRUCTURE OF A PSEUDO INTERCALATED COMPLEX BETWEEN ACTINOMYCIN AND THE DNA BINDING SEQUENCE D(GPC) ; _struct.pdbx_model_details ? # _struct_keywords.entry_id DDB011 _struct_keywords.pdbx_keywords DNA _struct_keywords.text 'U-DNA, SINGLE STRAND, OPEN, COMPLEXED WITH DRUG' # loop_ _struct_asym.id _struct_asym.pdbx_modified _struct_asym.entity_id _struct_asym.details A N 1 ? C N 2 ? E N 3 ? F N 4 ? G N 5 ? I N 6 ? K N 7 ? L N 8 ? M N 9 ? # _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 2_654 ? 1-y,x-y,-1/3+z 1 C 1_555 ? x,y,z 1 C 5_556 ? x-y,-y,4/3-z 1 E 1_555 ? x,y,z 1 F 1_555 ? x,y,z 1 G 1_555 ? x,y,z 1 G 2_654 ? 1-y,x-y,-1/3+z 1 I 1_555 ? x,y,z 1 I 5_556 ? x-y,-y,4/3-z 1 K 1_555 ? x,y,z 1 L 1_555 ? x,y,z 1 M 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 G 1 N2 ? ? ? 1_555 A C 2 O2 ? ? A G 1 A C 2 2_654 ? ? ? ? ? ? WATSON-CRICK hydrog2 hydrog ? A G 1 N1 ? ? ? 1_555 A C 2 N3 ? ? A G 1 A C 2 2_654 ? ? ? ? ? ? WATSON-CRICK hydrog3 hydrog ? A G 1 O6 ? ? ? 1_555 A C 2 N4 ? ? A G 1 A C 2 2_654 ? ? ? ? ? ? WATSON-CRICK hydrog4 hydrog ? A C 2 O2 ? ? ? 1_555 A G 1 N2 ? ? A C 2 A G 1 2_654 ? ? ? ? ? ? WATSON-CRICK hydrog5 hydrog ? A C 2 N3 ? ? ? 1_555 A G 1 N1 ? ? A C 2 A G 1 2_654 ? ? ? ? ? ? WATSON-CRICK hydrog6 hydrog ? A C 2 N4 ? ? ? 1_555 A G 1 O6 ? ? A C 2 A G 1 2_654 ? ? ? ? ? ? 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 ? # _struct_site.id 1 _struct_site.details ? # _database_PDB_matrix.entry_id DDB011 _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 DDB011 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.060325 _atom_sites.fract_transf_matrix[1][2] 0.034828 _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] 0.069657 _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] 0.017794 _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 ? # _atom_sites_footnote.id 1 _atom_sites_footnote.text 'THESE ATOMS ARE THE AMINO ACID RESIDUES OF ACTINOMYCIN D.' # loop_ _atom_type.symbol O C N P H # 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* . G A 1 1 ? 10.371 7.160 43.621 1.00 34.69 ? ? ? ? ? 1 G A O5* 1 ATOM 2 C C5* . G A 1 1 ? 9.853 5.988 43.017 1.00 23.89 ? ? ? ? ? 1 G A C5* 1 ATOM 3 C C4* . G A 1 1 ? 8.369 5.805 43.004 1.00 11.53 ? ? ? ? ? 1 G A C4* 1 ATOM 4 O O4* . G A 1 1 ? 8.272 5.535 41.565 1.00 22.41 ? ? ? ? ? 1 G A O4* 1 ATOM 5 C C3* . G A 1 1 ? 7.970 4.530 43.678 1.00 26.16 ? ? ? ? ? 1 G A C3* 1 ATOM 6 O O3* . G A 1 1 ? 6.578 4.411 43.847 1.00 30.05 ? ? ? ? ? 1 G A O3* 1 ATOM 7 C C2* . G A 1 1 ? 8.499 3.499 42.614 1.00 26.54 ? ? ? ? ? 1 G A C2* 1 ATOM 8 C C1* . G A 1 1 ? 8.281 4.135 41.367 1.00 13.95 ? ? ? ? ? 1 G A C1* 1 ATOM 9 N N9 . G A 1 1 ? 9.438 3.668 40.495 1.00 14.15 ? ? ? ? ? 1 G A N9 1 ATOM 10 C C8 . G A 1 1 ? 10.775 3.929 40.752 1.00 15.16 ? ? ? ? ? 1 G A C8 1 ATOM 11 N N7 . G A 1 1 ? 11.557 3.733 39.732 1.00 18.35 ? ? ? ? ? 1 G A N7 1 ATOM 12 C C5 . G A 1 1 ? 10.700 3.424 38.681 1.00 12.47 ? ? ? ? ? 1 G A C5 1 ATOM 13 C C6 . G A 1 1 ? 10.965 3.347 37.280 1.00 12.61 ? ? ? ? ? 1 G A C6 1 ATOM 14 O O6 . G A 1 1 ? 12.022 3.337 36.695 1.00 17.67 ? ? ? ? ? 1 G A O6 1 ATOM 15 N N1 . G A 1 1 ? 9.767 3.203 36.573 1.00 14.13 ? ? ? ? ? 1 G A N1 1 ATOM 16 C C2 . G A 1 1 ? 8.502 3.113 37.113 1.00 17.87 ? ? ? ? ? 1 G A C2 1 ATOM 17 N N2 . G A 1 1 ? 7.512 2.933 36.244 1.00 16.24 ? ? ? ? ? 1 G A N2 1 ATOM 18 N N3 . G A 1 1 ? 8.245 3.445 38.385 1.00 18.89 ? ? ? ? ? 1 G A N3 1 ATOM 19 C C4 . G A 1 1 ? 9.393 3.546 39.107 1.00 7.93 ? ? ? ? ? 1 G A C4 1 ATOM 20 P P . C A 1 2 ? 5.931 3.846 45.215 1.00 26.90 ? ? ? ? ? 2 C A P 1 ATOM 21 O O1P . C A 1 2 ? 6.427 2.454 45.437 1.00 19.30 ? ? ? ? ? 2 C A O1P 1 ATOM 22 O O2P . C A 1 2 ? 4.469 3.991 45.161 1.00 22.73 ? ? ? ? ? 2 C A O2P 1 ATOM 23 O O5* . C A 1 2 ? 6.556 4.776 46.317 1.00 24.09 ? ? ? ? ? 2 C A O5* 1 ATOM 24 C C5* . C A 1 2 ? 6.034 6.087 46.488 1.00 19.98 ? ? ? ? ? 2 C A C5* 1 ATOM 25 C C4* . C A 1 2 ? 6.788 6.782 47.553 1.00 25.11 ? ? ? ? ? 2 C A C4* 1 ATOM 26 O O4* . C A 1 2 ? 6.214 6.634 48.875 1.00 26.71 ? ? ? ? ? 2 C A O4* 1 ATOM 27 C C3* . C A 1 2 ? 8.187 6.250 47.603 1.00 34.31 ? ? ? ? ? 2 C A C3* 1 ATOM 28 O O3* . C A 1 2 ? 9.101 7.266 48.035 1.00 26.59 ? ? ? ? ? 2 C A O3* 1 ATOM 29 C C2* . C A 1 2 ? 7.893 5.052 48.529 1.00 28.98 ? ? ? ? ? 2 C A C2* 1 ATOM 30 C C1* . C A 1 2 ? 7.029 5.770 49.513 1.00 21.68 ? ? ? ? ? 2 C A C1* 1 ATOM 31 N N1 . C A 1 2 ? 6.228 4.915 50.361 1.00 19.32 ? ? ? ? ? 2 C A N1 1 ATOM 32 C C2 . C A 1 2 ? 6.522 4.916 51.714 1.00 17.52 ? ? ? ? ? 2 C A C2 1 ATOM 33 O O2 . C A 1 2 ? 7.352 5.732 52.127 1.00 19.24 ? ? ? ? ? 2 C A O2 1 ATOM 34 N N3 . C A 1 2 ? 5.864 4.029 52.497 1.00 16.73 ? ? ? ? ? 2 C A N3 1 ATOM 35 C C4 . C A 1 2 ? 5.266 2.942 51.976 1.00 9.98 ? ? ? ? ? 2 C A C4 1 ATOM 36 N N4 . C A 1 2 ? 4.854 1.988 52.771 1.00 23.18 ? ? ? ? ? 2 C A N4 1 ATOM 37 C C5 . C A 1 2 ? 4.923 2.915 50.581 1.00 17.32 ? ? ? ? ? 2 C A C5 1 ATOM 38 C C6 . C A 1 2 ? 5.367 3.970 49.844 1.00 12.37 ? ? ? ? ? 2 C A C6 1 HETATM 39 C C1 . PXZ C 2 . ? 8.278 0.209 39.831 1.00 16.81 ? ? ? ? ? 3 PXZ B C1 1 HETATM 40 C C . PXZ C 2 . ? 6.805 0.228 39.899 1.00 16.23 ? ? ? ? ? 3 PXZ B C 1 HETATM 41 O O . PXZ C 2 . ? 6.170 -0.587 40.580 1.00 27.27 ? ? ? ? ? 3 PXZ B O 1 HETATM 42 C C2 . PXZ C 2 . ? 8.989 0.033 40.998 1.00 17.01 ? ? ? ? ? 3 PXZ B C2 1 HETATM 43 N N2 . PXZ C 2 . ? 8.273 0.233 42.262 0.50 12.49 ? ? ? ? ? 3 PXZ B N2 1 HETATM 44 C C3 . PXZ C 2 . ? 10.393 0.235 40.985 1.00 13.52 ? ? ? ? ? 3 PXZ B C3 1 HETATM 45 O O3 . PXZ C 2 . ? 10.994 0.198 42.094 0.50 20.80 ? ? ? ? ? 3 PXZ B O3 1 HETATM 46 C C4 . PXZ C 2 . ? 11.122 0.308 39.778 1.00 19.12 ? ? ? ? ? 3 PXZ B C4 1 HETATM 47 O O5 . PXZ C 2 . ? 11.109 0.000 37.467 0.50 9.98 ? ? ? ? ? 3 PXZ B O5 1 HETATM 48 N N10 . PXZ C 2 . ? 8.268 0.000 37.467 0.50 18.19 ? ? ? ? ? 3 PXZ B N10 1 HETATM 49 C C11 . PXZ C 2 . ? 8.990 0.125 38.604 1.00 11.81 ? ? ? ? ? 3 PXZ B C11 1 HETATM 50 C C12 . PXZ C 2 . ? 10.388 0.267 38.613 1.00 12.75 ? ? ? ? ? 3 PXZ B C12 1 HETATM 51 C C15 . PXZ C 2 . ? 12.659 0.157 39.767 1.00 19.36 ? ? ? ? ? 3 PXZ B C15 1 HETATM 52 N N . SAR E 3 . ? 3.204 5.962 35.695 1.00 22.17 ? ? ? ? ? 7 SAR B N 1 HETATM 53 C CA . SAR E 3 . ? 4.456 5.952 36.406 1.00 21.30 ? ? ? ? ? 7 SAR B CA 1 HETATM 54 C C . SAR E 3 . ? 4.150 5.649 37.948 1.00 11.71 ? ? ? ? ? 7 SAR B C 1 HETATM 55 O O . SAR E 3 . ? 2.968 5.635 38.345 1.00 16.21 ? ? ? ? ? 7 SAR B O 1 HETATM 56 C CN . SAR E 3 . ? 2.468 7.269 35.720 1.00 19.13 ? ? ? ? ? 7 SAR B CN 1 HETATM 57 N N . MVA F 4 . ? 5.093 6.040 38.725 1.00 13.91 ? ? ? ? ? 8 MVA B N 1 HETATM 58 C CN . MVA F 4 . ? 6.466 6.181 38.288 1.00 23.58 ? ? ? ? ? 8 MVA B CN 1 HETATM 59 C CA . MVA F 4 . ? 4.963 5.987 40.213 1.00 14.98 ? ? ? ? ? 8 MVA B CA 1 HETATM 60 C CB . MVA F 4 . ? 4.478 7.400 40.778 1.00 24.83 ? ? ? ? ? 8 MVA B CB 1 HETATM 61 C CG1 . MVA F 4 . ? 5.289 8.423 39.958 1.00 23.96 ? ? ? ? ? 8 MVA B CG1 1 HETATM 62 C CG2 . MVA F 4 . ? 3.021 7.503 40.517 1.00 48.88 ? ? ? ? ? 8 MVA B CG2 1 HETATM 63 C C . MVA F 4 . ? 4.687 4.698 40.807 1.00 20.36 ? ? ? ? ? 8 MVA B C 1 HETATM 64 O O . MVA F 4 . ? 3.578 4.745 41.369 1.00 33.02 ? ? ? ? ? 8 MVA B O 1 HETATM 65 N N . THR G 5 . ? 6.195 1.324 39.385 1.00 14.64 ? ? ? ? ? 4 DTH A N 1 HETATM 66 C CA . THR G 5 . ? 4.723 1.375 39.394 1.00 11.41 ? ? ? ? ? 4 DTH A CA 1 HETATM 67 C C . THR G 5 . ? 4.218 1.734 38.036 1.00 15.50 ? ? ? ? ? 4 DTH A C 1 HETATM 68 O O . THR G 5 . ? 4.977 2.323 37.220 1.00 23.47 ? ? ? ? ? 4 DTH A O 1 HETATM 69 C CB . THR G 5 . ? 4.169 2.416 40.376 1.00 10.15 ? ? ? ? ? 4 DTH A CB 1 HETATM 70 O OG1 . THR G 5 . ? 5.114 3.531 40.320 1.00 26.42 ? ? ? ? ? 4 DTH A OG1 1 HETATM 71 C CG2 . THR G 5 . ? 4.215 1.941 41.863 1.00 18.46 ? ? ? ? ? 4 DTH A CG2 1 HETATM 72 N N . VAL I 6 . ? 2.919 1.617 37.826 1.00 18.34 ? ? ? ? ? 5 DVA B N 1 HETATM 73 C CA . VAL I 6 . ? 2.026 2.261 36.864 1.00 30.18 ? ? ? ? ? 5 DVA B CA 1 HETATM 74 C C . VAL I 6 . ? 2.351 1.684 35.471 1.00 17.97 ? ? ? ? ? 5 DVA B C 1 HETATM 75 O O . VAL I 6 . ? 1.930 0.512 35.258 1.00 16.57 ? ? ? ? ? 5 DVA B O 1 HETATM 76 C CB . VAL I 6 . ? 0.606 2.097 37.468 1.00 24.94 ? ? ? ? ? 5 DVA B CB 1 HETATM 77 C CG1 . VAL I 6 . ? -0.365 2.694 36.446 1.00 25.15 ? ? ? ? ? 5 DVA B CG1 1 HETATM 78 C CG2 . VAL I 6 . ? 0.409 2.752 38.840 1.00 51.54 ? ? ? ? ? 5 DVA B CG2 1 HETATM 79 N N . PRO K 7 . ? 2.779 2.523 34.502 1.00 14.67 ? ? ? ? ? 6 DPR B N 1 HETATM 80 C CA . PRO K 7 . ? 3.448 3.772 34.719 1.00 28.50 ? ? ? ? ? 6 DPR B CA 1 HETATM 81 C C . PRO K 7 . ? 2.824 5.063 34.755 1.00 17.90 ? ? ? ? ? 6 DPR B C 1 HETATM 82 O O . PRO K 7 . ? 1.619 5.044 34.378 1.00 19.91 ? ? ? ? ? 6 DPR B O 1 HETATM 83 C CB . PRO K 7 . ? 4.477 3.853 33.559 1.00 16.41 ? ? ? ? ? 6 DPR B CB 1 HETATM 84 C CG . PRO K 7 . ? 3.661 3.123 32.395 1.00 14.33 ? ? ? ? ? 6 DPR B CG 1 HETATM 85 C CD . PRO K 7 . ? 2.960 1.981 33.088 1.00 11.81 ? ? ? ? ? 6 DPR B CD 1 HETATM 86 O O . HOH L 8 . ? 5.897 0.155 43.819 1.00 23.65 ? ? ? ? ? 9 HOH A O 1 HETATM 87 O O . HOH L 8 . ? 7.694 3.426 45.694 0.50 27.90 ? ? ? ? ? 10 HOH A O 1 HETATM 88 O O . HOH L 8 . ? 9.683 4.850 52.672 1.00 27.95 ? ? ? ? ? 11 HOH A O 1 HETATM 89 O O . HOH L 8 . ? 0.819 4.091 41.396 0.50 29.77 ? ? ? ? ? 12 HOH A O 1 HETATM 90 O O . HOH L 8 . ? -2.919 4.887 28.851 1.00 37.65 ? ? ? ? ? 13 HOH A O 1 HETATM 91 O O . HOH L 8 . ? -2.337 0.000 37.466 0.50 48.69 ? ? ? ? ? 14 HOH A O 1 HETATM 92 O O . HOH L 8 . ? 7.387 1.557 47.792 1.00 42.24 ? ? ? ? ? 15 HOH A O 1 HETATM 93 O O . HOH L 8 . ? -4.198 8.084 44.892 0.50 31.96 ? ? ? ? ? 16 HOH A O 1 HETATM 94 O O . HOH L 8 . ? -0.603 3.635 46.204 1.00 32.87 ? ? ? ? ? 17 HOH A O 1 HETATM 95 O O . HOH L 8 . ? -0.304 5.066 30.616 1.00 28.85 ? ? ? ? ? 18 HOH A O 1 HETATM 96 O O . HOH L 8 . ? -1.471 0.944 32.237 1.00 30.46 ? ? ? ? ? 19 HOH A O 1 HETATM 97 O O . HOH L 8 . ? 1.888 8.234 44.667 1.00 36.22 ? ? ? ? ? 20 HOH A O 1 HETATM 98 O O . HOH L 8 . ? 3.822 0.127 30.079 1.00 33.28 ? ? ? ? ? 21 HOH A O 1 HETATM 99 O O . HOH L 8 . ? -3.249 6.900 42.247 1.00 34.35 ? ? ? ? ? 22 HOH A O 1 HETATM 100 O O . HOH L 8 . ? -2.379 2.803 41.537 0.50 29.23 ? ? ? ? ? 23 HOH A O 1 HETATM 101 O O . HOH L 8 . ? 9.790 0.371 45.161 1.00 40.01 ? ? ? ? ? 24 HOH A O 1 HETATM 102 O O . HOH L 8 . ? -3.341 5.135 38.053 0.50 32.41 ? ? ? ? ? 25 HOH A O 1 HETATM 103 O O . HOH L 8 . ? 11.272 0.903 48.703 1.00 44.67 ? ? ? ? ? 26 HOH A O 1 HETATM 104 O O . HOH L 8 . ? 0.327 1.575 29.151 1.00 34.62 ? ? ? ? ? 27 HOH A O 1 HETATM 105 O O . HOH L 8 . ? 2.189 1.064 48.033 1.00 33.04 ? ? ? ? ? 28 HOH A O 1 HETATM 106 O O . HOH L 8 . ? 10.700 4.322 46.420 1.00 34.94 ? ? ? ? ? 29 HOH A O 1 HETATM 107 O O . HOH L 8 . ? 12.483 2.541 51.939 1.00 27.59 ? ? ? ? ? 30 HOH A O 1 HETATM 108 O O . HOH L 8 . ? 1.686 7.755 47.365 1.00 28.87 ? ? ? ? ? 31 HOH A O 1 HETATM 109 O O . HOH L 8 . ? -4.843 5.084 44.310 0.50 26.71 ? ? ? ? ? 32 HOH A O 1 HETATM 110 O O . HOH L 8 . ? 3.290 1.341 46.457 1.00 34.57 ? ? ? ? ? 33 HOH A O 1 HETATM 111 O O . HOH L 8 . ? -1.402 5.589 42.919 1.00 35.19 ? ? ? ? ? 34 HOH A O 1 HETATM 112 O O . HOH L 8 . ? 1.438 5.888 39.988 0.50 33.36 ? ? ? ? ? 35 HOH A O 1 HETATM 113 O O . HOH L 8 . ? -2.070 5.845 45.846 0.50 41.04 ? ? ? ? ? 36 HOH A O 1 HETATM 114 O O . HOH L 8 . ? 0.180 7.288 30.538 0.50 25.97 ? ? ? ? ? 37 HOH A O 1 HETATM 115 O O . HOH L 8 . ? 10.602 3.363 54.758 0.50 44.69 ? ? ? ? ? 38 HOH A O 1 HETATM 116 O O . HOH L 8 . ? 1.767 2.652 43.720 0.50 37.12 ? ? ? ? ? 39 HOH A O 1 HETATM 117 O O . HOH L 8 . ? -0.905 3.111 42.797 1.00 43.65 ? ? ? ? ? 40 HOH A O 1 HETATM 118 O O . HOH L 8 . ? -1.581 4.387 40.306 1.00 58.98 ? ? ? ? ? 41 HOH A O 1 HETATM 119 O O . HOH L 8 . ? 10.223 2.285 50.781 1.00 33.46 ? ? ? ? ? 42 HOH A O 1 HETATM 120 O O . HOH L 8 . ? -0.931 4.701 44.371 0.50 24.23 ? ? ? ? ? 43 HOH A O 1 HETATM 121 O O . HOH L 8 . ? 3.732 5.806 46.781 0.50 31.10 ? ? ? ? ? 44 HOH A O 1 HETATM 122 O O . HOH L 8 . ? 0.312 3.873 49.461 0.50 33.95 ? ? ? ? ? 45 HOH A O 1 HETATM 123 O O . HOH L 8 . ? 10.190 5.578 50.133 1.00 48.48 ? ? ? ? ? 46 HOH A O 1 HETATM 124 O O . HOH L 8 . ? -1.211 -0.358 30.190 0.50 56.20 ? ? ? ? ? 47 HOH A O 1 HETATM 125 O O . HOH L 8 . ? -4.290 0.281 29.053 1.00 36.16 ? ? ? ? ? 48 HOH A O 1 HETATM 126 O O . HOH M 9 . ? 12.900 4.124 54.750 0.50 20.30 ? ? ? ? ? 49 HOH B O 1 HETATM 127 O O . HOH M 9 . ? 3.624 3.056 47.641 0.50 43.59 ? ? ? ? ? 50 HOH B O 1 HETATM 128 O O . HOH M 9 . ? 12.110 1.922 46.988 0.50 26.00 ? ? ? ? ? 51 HOH B O 1 HETATM 129 O O . HOH M 9 . ? -2.131 5.581 41.361 0.50 30.94 ? ? ? ? ? 52 HOH B O 1 HETATM 130 O O . HOH M 9 . ? -0.182 2.153 44.599 0.50 24.09 ? ? ? ? ? 53 HOH B O 1 HETATM 131 O O . HOH M 9 . ? 2.865 2.175 26.828 0.50 31.98 ? ? ? ? ? 54 HOH B O 1 HETATM 132 O O . HOH M 9 . ? 12.135 3.322 44.717 0.50 32.45 ? ? ? ? ? 55 HOH B O 1 HETATM 133 O O . HOH M 9 . ? 10.812 4.698 51.712 0.50 35.88 ? ? ? ? ? 56 HOH B O 1 HETATM 134 O O . HOH M 9 . ? 11.875 3.010 42.893 0.50 28.10 ? ? ? ? ? 57 HOH B O 1 HETATM 135 O O . HOH M 9 . ? -1.599 5.866 32.353 0.50 32.05 ? ? ? ? ? 58 HOH B O 1 HETATM 136 O O . HOH M 9 . ? 3.083 3.128 29.135 0.50 27.55 ? ? ? ? ? 59 HOH B O 1 HETATM 137 O O . HOH M 9 . ? -2.710 6.688 47.889 0.50 36.65 ? ? ? ? ? 60 HOH B O 1 HETATM 138 O O . HOH M 9 . ? 1.039 1.807 31.620 0.50 54.52 ? ? ? ? ? 61 HOH B O 1 HETATM 139 O O . HOH M 9 . ? 2.628 -0.374 52.440 0.50 39.47 ? ? ? ? ? 62 HOH B O 1 HETATM 140 O O . HOH M 9 . ? 1.978 4.775 48.959 0.50 34.56 ? ? ? ? ? 63 HOH B O 1 HETATM 141 O O . HOH M 9 . ? 11.724 3.167 54.554 0.50 31.46 ? ? ? ? ? 64 HOH B O 1 HETATM 142 O O . HOH M 9 . ? 10.884 3.942 48.910 0.50 46.42 ? ? ? ? ? 65 HOH B O 1 HETATM 143 O O . HOH M 9 . ? 2.766 5.088 29.521 0.50 70.73 ? ? ? ? ? 66 HOH B O 1 HETATM 144 O O . HOH M 9 . ? 0.748 5.536 35.954 0.50 61.56 ? ? ? ? ? 67 HOH B O 1 HETATM 145 O O . HOH M 9 . ? 9.929 1.726 48.072 0.50 27.96 ? ? ? ? ? 68 HOH B O 1 HETATM 146 O O . HOH M 9 . ? 2.066 2.424 42.706 0.50 27.27 ? ? ? ? ? 69 HOH B O 1 HETATM 147 O O . HOH M 9 . ? -0.570 2.578 48.657 0.50 43.43 ? ? ? ? ? 70 HOH B O 1 HETATM 148 O O . HOH M 9 . ? 1.545 -0.418 49.417 0.50 37.56 ? ? ? ? ? 71 HOH B O 1 HETATM 149 O O . HOH M 9 . ? -2.374 3.346 37.147 0.50 51.35 ? ? ? ? ? 72 HOH B O 1 HETATM 150 O O . HOH M 9 . ? 0.141 3.523 42.944 0.50 33.47 ? ? ? ? ? 73 HOH B O 1 HETATM 151 O O . HOH M 9 . ? 3.228 5.561 44.741 0.50 27.34 ? ? ? ? ? 74 HOH B O 1 HETATM 152 O O . HOH M 9 . ? -1.311 1.698 41.968 0.50 39.20 ? ? ? ? ? 75 HOH B O 1 HETATM 153 O O . HOH M 9 . ? -1.883 6.643 44.915 0.50 37.54 ? ? ? ? ? 76 HOH B O 1 HETATM 154 O O . HOH M 9 . ? -0.263 0.280 46.166 0.50 27.45 ? ? ? ? ? 77 HOH B O 1 HETATM 155 O O . HOH M 9 . ? -1.116 3.419 32.283 0.50 34.24 ? ? ? ? ? 78 HOH B O 1 HETATM 156 O O . HOH M 9 . ? 4.997 3.638 26.481 0.50 20.28 ? ? ? ? ? 79 HOH B O 1 HETATM 157 O O . HOH M 9 . ? 0.851 4.882 43.739 0.50 35.68 ? ? ? ? ? 80 HOH B O 1 HETATM 158 O O . HOH M 9 . ? 2.906 1.662 49.717 0.50 65.94 ? ? ? ? ? 81 HOH B O 1 HETATM 159 O O . HOH M 9 . ? -4.078 1.179 41.250 0.50 75.52 ? ? ? ? ? 82 HOH B O 1 HETATM 160 O O . HOH M 9 . ? -1.505 0.339 31.082 0.50 48.05 ? ? ? ? ? 83 HOH B O 1 HETATM 161 O O . HOH M 9 . ? -3.368 6.643 30.835 0.50 45.95 ? ? ? ? ? 84 HOH B O 1 HETATM 162 O O . HOH M 9 . ? -0.561 7.507 49.729 0.50 38.43 ? ? ? ? ? 85 HOH B O 1 HETATM 163 H 8H7 . HOH M 9 . ? 5.762 9.891 25.262 1.00 36.13 ? ? ? ? ? 86 HOH B 8H7 1 HETATM 164 H 9H7 . HOH M 9 . ? 0.482 0.941 41.869 1.00 21.92 ? ? ? ? ? 87 HOH B 9H7 1 HETATM 165 H 0H8 . HOH M 9 . ? 8.290 -0.144 45.280 1.00 37.28 ? ? ? ? ? 88 HOH B 0H8 1 HETATM 166 H 1H8 . HOH M 9 . ? 0.322 3.805 32.273 1.00 27.58 ? ? ? ? ? 89 HOH B 1H8 1 HETATM 167 H 2H8 . HOH M 9 . ? 1.810 0.529 44.467 1.00 22.38 ? ? ? ? ? 90 HOH B 2H8 1 HETATM 168 H 3H8 . HOH M 9 . ? -2.720 4.953 30.301 1.00 34.95 ? ? ? ? ? 91 HOH B 3H8 1 HETATM 169 H 4H8 . HOH M 9 . ? 3.233 1.516 29.418 0.50 53.46 ? ? ? ? ? 92 HOH B 4H8 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 ? # _database_PDB_remark.id 1 _database_PDB_remark.text ;TRANSLATION FOR G-C FOR SYMMETRY 1) 0,0,0 TRANSLATION FOR G-C FOR SYMMETRY 2) 1,0,-1 TRANSLATION FOR AMD FOR SYMMETRY 1) 0,0,0 TRANSLATION FOR AMD FOR SYMMETRY 5) 0,0,1 ; # 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 G 1 1 1 G G A A 1 2 C 2 2 2 C C 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 # _struct_site_keywords.site_id 1 _struct_site_keywords.text STACKING #