data_UDB012 # _entry.id UDB012 # _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 UDB012 _database.code_CSD ? # loop_ _database_2.database_id _database_2.database_code NDB UDB012 RCSB UDB012 # 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 1991-06-19 1991-06-19 ? ? 0 2 2001-09-21 ? ? ? 5 # loop_ _audit_author.name 'Frederick, C.A.' 'Coll, M.' 'Van Der Marel, G.A.' 'Van Boom, J.H.' 'Wang, A.H.-J.' # _citation.id primary _citation.title 'Molecular Structure of Cyclic Deoxydiadenylic Acid at Atomic Resolution' _citation.journal_abbrev Biochemistry _citation.journal_volume 27 _citation.page_first 8350 _citation.page_last 8361 _citation.year 1988 _citation.journal_id_ASTM BICHAW _citation.country US _citation.journal_id_ISSN 0006-2960 _citation.journal_id_CSD 0033 _citation.book_publisher ? # loop_ _citation_author.citation_id _citation_author.name primary 'Frederick, C.A.' primary 'Coll, M.' primary 'Van Der Marel, G.A.' primary 'Van Boom, J.H.' primary 'Wang, A.H.-J.' # _cell.entry_id UDB012 _cell.length_a 24.511 _cell.length_b 24.785 _cell.length_c 13.743 _cell.angle_alpha 90.00 _cell.angle_beta 94.02 _cell.angle_gamma 90.00 _cell.Z_PDB 8 _cell.pdbx_unique_axis ? # _symmetry.entry_id UDB012 _symmetry.space_group_name_H-M 'C 1 2 1' _symmetry.pdbx_full_space_group_name_H-M ? _symmetry.cell_setting ? _symmetry.Int_Tables_number ? # 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(*AP*A)-3') ; 613.460 2 ? 2 non-polymer syn 'MAGNESIUM ION' 24.305 2 ? 3 water nat water 18.015 26 ? # _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 A 1 2 A # 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 P1' 347.224 MG non-polymer . 'MAGNESIUM ION' ? 'MG1 2+' 24.305 HOH non-polymer . WATER ? 'H2 O1' 18.015 # _exptl.entry_id UDB012 _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 6.00 _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 2 WATER 13 14 15 1 6 2 MPD 16 17 18 # _diffrn.id 1 _diffrn.ambient_temp ? _diffrn.ambient_temp_details ? _diffrn.crystal_id 1 # _diffrn_detector.diffrn_id 1 _diffrn_detector.detector DIFFRACTOMETER _diffrn_detector.type 'NICOLET P3' _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 ? _diffrn_source.type ? _diffrn_source.pdbx_synchrotron_site ? _diffrn_source.pdbx_synchrotron_beamline ? # _reflns.entry_id UDB012 _reflns.observed_criterion_sigma_I ? _reflns.observed_criterion_sigma_F 5.000 _reflns.d_resolution_low ? _reflns.d_resolution_high 1.000 _reflns.number_obs 5360 _reflns.number_all 6205 _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 UDB012 _computing.data_collection ? _computing.data_reduction ? _computing.structure_solution ? _computing.structure_refinement SHELX-86 _computing.pdbx_structure_refinement_method 'FULL MATRIX LEAST SQUARES' # 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 UDB012 5360 ? ? 5.000 ? ? ? ? 1.000 ? 0.0790000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? UDB012 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? UDB012 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? UDB012 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? UDB012 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? # _refine_hist.cycle_id LAST _refine_hist.pdbx_number_atoms_protein 0 _refine_hist.pdbx_number_atoms_nucleic_acid 84 _refine_hist.pdbx_number_atoms_ligand 2 _refine_hist.number_atoms_solvent 26 _refine_hist.number_atoms_total 112 _refine_hist.d_res_high 1.000 _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 ? ? ? ? # _struct.entry_id UDB012 _struct.title 'MOLECULAR STRUCTURE OF CYCLIC DEOXYDIADENYLIC ACID AT ATOMIC RESOLUTION' _struct.pdbx_model_details ? # _struct_keywords.entry_id UDB012 _struct_keywords.pdbx_keywords DNA _struct_keywords.text 'U-DNA, SINGLE STRAND, CYCLIC' # 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 3 ? # loop_ _struct_biol.id _struct_biol.pdbx_parent_biol_id _struct_biol.details 1 ? ? 2 ? ? # 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 2 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 # 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 mismat1 mismat ? A A 1 ? ? ? ? 1_555 B A 1 ? ? ? A A 1 B A 3 1_555 ? ? ? ? ? ? ? hydrog1 hydrog ? A A 1 N6 ? ? ? 1_555 B A 1 N7 ? ? A A 1 B A 3 1_555 ? ? ? ? ? ? 'A-A MISPAIR' hydrog2 hydrog ? A A 1 N1 ? ? ? 1_555 B A 1 N6 ? ? A A 1 B A 3 1_555 ? ? ? ? ? ? 'A-A MISPAIR' # loop_ _struct_conn_type.id _struct_conn_type.criteria _struct_conn_type.reference hydrog ;For hydrogen bonding between nucleic acid bases, donor to acceptor distance of 2.2 -3.5 Angstroms was used. ; ? mismat ? ? # _database_PDB_matrix.entry_id UDB012 _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 UDB012 _atom_sites.Cartn_transform_axes ? _atom_sites.fract_transf_matrix[1][1] 0.040798 _atom_sites.fract_transf_matrix[1][2] 0.000000 _atom_sites.fract_transf_matrix[1][3] 0.002867 _atom_sites.fract_transf_matrix[2][1] 0.000000 _atom_sites.fract_transf_matrix[2][2] 0.040347 _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] 0.072944 _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 MG # 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 . A A 1 1 ? 7.239 3.009 8.666 1.00 10.00 ? ? ? ? ? 1 A A P 1 ATOM 2 O O1P . A A 1 1 ? 6.284 1.916 8.970 1.00 10.00 ? ? ? ? ? 1 A A O1P 1 ATOM 3 O O2P . A A 1 1 ? 8.709 2.734 8.719 1.00 10.00 ? ? ? ? ? 1 A A O2P 1 ATOM 4 O O5* . A A 1 1 ? 7.016 4.248 9.654 1.00 10.00 ? ? ? ? ? 1 A A O5* 1 ATOM 5 C C5* . A A 1 1 ? 5.662 4.729 9.905 1.00 10.00 ? ? ? ? ? 1 A A C5* 1 ATOM 6 C C4* . A A 1 1 ? 5.713 6.107 10.500 1.00 10.00 ? ? ? ? ? 1 A A C4* 1 ATOM 7 O O4* . A A 1 1 ? 6.291 6.097 11.797 1.00 10.00 ? ? ? ? ? 1 A A O4* 1 ATOM 8 C C3* . A A 1 1 ? 6.560 7.150 9.680 1.00 10.00 ? ? ? ? ? 1 A A C3* 1 ATOM 9 O O3* . A A 1 1 ? 5.606 7.877 8.856 1.00 10.00 ? ? ? ? ? 1 A A O3* 1 ATOM 10 C C2* . A A 1 1 ? 7.172 8.018 10.737 1.00 10.00 ? ? ? ? ? 1 A A C2* 1 ATOM 11 C C1* . A A 1 1 ? 7.311 7.076 11.935 1.00 10.00 ? ? ? ? ? 1 A A C1* 1 ATOM 12 N N9 . A A 1 1 ? 8.604 6.370 11.926 1.00 10.00 ? ? ? ? ? 1 A A N9 1 ATOM 13 C C8 . A A 1 1 ? 8.813 4.987 11.985 1.00 10.00 ? ? ? ? ? 1 A A C8 1 ATOM 14 N N7 . A A 1 1 ? 10.071 4.667 11.964 1.00 10.00 ? ? ? ? ? 1 A A N7 1 ATOM 15 C C5 . A A 1 1 ? 10.726 5.879 11.993 1.00 10.00 ? ? ? ? ? 1 A A C5 1 ATOM 16 C C6 . A A 1 1 ? 12.142 6.216 12.078 1.00 10.00 ? ? ? ? ? 1 A A C6 1 ATOM 17 N N6 . A A 1 1 ? 13.106 5.282 12.141 1.00 10.00 ? ? ? ? ? 1 A A N6 1 ATOM 18 N N1 . A A 1 1 ? 12.498 7.515 12.063 1.00 10.00 ? ? ? ? ? 1 A A N1 1 ATOM 19 C C2 . A A 1 1 ? 11.494 8.464 12.017 1.00 10.00 ? ? ? ? ? 1 A A C2 1 ATOM 20 N N3 . A A 1 1 ? 10.166 8.261 11.979 1.00 10.00 ? ? ? ? ? 1 A A N3 1 ATOM 21 C C4 . A A 1 1 ? 9.847 6.932 11.956 1.00 10.00 ? ? ? ? ? 1 A A C4 1 ATOM 22 P P . A A 1 2 ? 6.121 8.630 7.521 1.00 10.00 ? ? ? ? ? 2 A A P 1 ATOM 23 O O1P . A A 1 2 ? 7.291 9.530 7.821 1.00 10.00 ? ? ? ? ? 2 A A O1P 1 ATOM 24 O O2P . A A 1 2 ? 4.888 9.242 6.898 1.00 10.00 ? ? ? ? ? 2 A A O2P 1 ATOM 25 O O5* . A A 1 2 ? 6.710 7.470 6.607 1.00 10.00 ? ? ? ? ? 2 A A O5* 1 ATOM 26 C C5* . A A 1 2 ? 5.800 6.476 6.090 1.00 10.00 ? ? ? ? ? 2 A A C5* 1 ATOM 27 C C4* . A A 1 2 ? 6.601 5.284 5.580 1.00 10.00 ? ? ? ? ? 2 A A C4* 1 ATOM 28 O O4* . A A 1 2 ? 7.482 5.730 4.486 1.00 10.00 ? ? ? ? ? 2 A A O4* 1 ATOM 29 C C3* . A A 1 2 ? 7.573 4.657 6.612 1.00 10.00 ? ? ? ? ? 2 A A C3* 1 ATOM 30 O O3* . A A 1 2 ? 6.821 3.579 7.229 1.00 10.00 ? ? ? ? ? 2 A A O3* 1 ATOM 31 C C2* . A A 1 2 ? 8.756 4.186 5.784 1.00 10.00 ? ? ? ? ? 2 A A C2* 1 ATOM 32 C C1* . A A 1 2 ? 8.798 5.182 4.626 1.00 10.00 ? ? ? ? ? 2 A A C1* 1 ATOM 33 N N9 . A A 1 2 ? 9.707 6.338 4.912 1.00 10.00 ? ? ? ? ? 2 A A N9 1 ATOM 34 C C8 . A A 1 2 ? 9.361 7.698 4.945 1.00 10.00 ? ? ? ? ? 2 A A C8 1 ATOM 35 N N7 . A A 1 2 ? 10.412 8.459 5.057 1.00 10.00 ? ? ? ? ? 2 A A N7 1 ATOM 36 C C5 . A A 1 2 ? 11.476 7.609 5.089 1.00 10.00 ? ? ? ? ? 2 A A C5 1 ATOM 37 C C6 . A A 1 2 ? 12.900 7.842 5.196 1.00 10.00 ? ? ? ? ? 2 A A C6 1 ATOM 38 N N6 . A A 1 2 ? 13.398 9.069 5.332 1.00 10.00 ? ? ? ? ? 2 A A N6 1 ATOM 39 N N1 . A A 1 2 ? 13.689 6.774 5.133 1.00 10.00 ? ? ? ? ? 2 A A N1 1 ATOM 40 C C2 . A A 1 2 ? 13.140 5.564 4.997 1.00 10.00 ? ? ? ? ? 2 A A C2 1 ATOM 41 N N3 . A A 1 2 ? 11.847 5.197 4.945 1.00 10.00 ? ? ? ? ? 2 A A N3 1 ATOM 42 C C4 . A A 1 2 ? 11.064 6.268 4.997 1.00 10.00 ? ? ? ? ? 2 A A C4 1 ATOM 43 P P . A B 1 1 ? 15.212 0.682 9.686 1.00 10.00 ? ? ? ? ? 3 A B P 1 ATOM 44 O O1P . A B 1 1 ? 15.378 0.595 8.205 1.00 10.00 ? ? ? ? ? 3 A B O1P 1 ATOM 45 O O2P . A B 1 1 ? 13.901 1.160 10.237 1.00 10.00 ? ? ? ? ? 3 A B O2P 1 ATOM 46 O O5* . A B 1 1 ? 16.337 1.604 10.323 1.00 10.00 ? ? ? ? ? 3 A B O5* 1 ATOM 47 C C5* . A B 1 1 ? 17.724 1.371 9.901 1.00 10.00 ? ? ? ? ? 3 A B C5* 1 ATOM 48 C C4* . A B 1 1 ? 18.676 2.144 10.799 1.00 10.00 ? ? ? ? ? 3 A B C4* 1 ATOM 49 O O4* . A B 1 1 ? 18.587 3.554 10.494 1.00 10.00 ? ? ? ? ? 3 A B O4* 1 ATOM 50 C C3* . A B 1 1 ? 18.478 2.040 12.292 1.00 10.00 ? ? ? ? ? 3 A B C3* 1 ATOM 51 O O3* . A B 1 1 ? 19.138 0.895 12.763 1.00 10.00 ? ? ? ? ? 3 A B O3* 1 ATOM 52 C C2* . A B 1 1 ? 19.132 3.336 12.821 1.00 10.00 ? ? ? ? ? 3 A B C2* 1 ATOM 53 C C1* . A B 1 1 ? 18.956 4.315 11.618 1.00 10.00 ? ? ? ? ? 3 A B C1* 1 ATOM 54 N N9 . A B 1 1 ? 17.909 5.272 11.873 1.00 10.00 ? ? ? ? ? 3 A B N9 1 ATOM 55 C C8 . A B 1 1 ? 16.638 5.044 12.353 1.00 10.00 ? ? ? ? ? 3 A B C8 1 ATOM 56 N N7 . A B 1 1 ? 15.868 6.100 12.359 1.00 10.00 ? ? ? ? ? 3 A B N7 1 ATOM 57 C C5 . A B 1 1 ? 16.644 7.096 11.884 1.00 10.00 ? ? ? ? ? 3 A B C5 1 ATOM 58 C C6 . A B 1 1 ? 16.383 8.464 11.609 1.00 10.00 ? ? ? ? ? 3 A B C6 1 ATOM 59 N N6 . A B 1 1 ? 15.184 8.999 11.804 1.00 10.00 ? ? ? ? ? 3 A B N6 1 ATOM 60 N N1 . A B 1 1 ? 17.418 9.203 11.117 1.00 10.00 ? ? ? ? ? 3 A B N1 1 ATOM 61 C C2 . A B 1 1 ? 18.635 8.603 10.896 1.00 10.00 ? ? ? ? ? 3 A B C2 1 ATOM 62 N N3 . A B 1 1 ? 18.973 7.354 11.040 1.00 10.00 ? ? ? ? ? 3 A B N3 1 ATOM 63 C C4 . A B 1 1 ? 17.943 6.628 11.572 1.00 10.00 ? ? ? ? ? 3 A B C4 1 ATOM 64 P P . A B 1 2 ? 18.630 0.166 14.108 1.00 10.00 ? ? ? ? ? 4 A B P 1 ATOM 65 O O1P . A B 1 2 ? 18.109 1.167 15.095 1.00 10.00 ? ? ? ? ? 4 A B O1P 1 ATOM 66 O O2P . A B 1 2 ? 19.749 -0.748 14.498 1.00 10.00 ? ? ? ? ? 4 A B O2P 1 ATOM 67 O O5* . A B 1 2 ? 17.369 -0.642 13.634 1.00 10.00 ? ? ? ? ? 4 A B O5* 1 ATOM 68 C C5* . A B 1 2 ? 17.545 -1.690 12.665 1.00 10.00 ? ? ? ? ? 4 A B C5* 1 ATOM 69 C C4* . A B 1 2 ? 16.297 -2.146 12.104 1.00 10.00 ? ? ? ? ? 4 A B C4* 1 ATOM 70 O O4* . A B 1 2 ? 15.528 -2.798 13.177 1.00 10.00 ? ? ? ? ? 4 A B O4* 1 ATOM 71 C C3* . A B 1 2 ? 15.266 -1.115 11.638 1.00 10.00 ? ? ? ? ? 4 A B C3* 1 ATOM 72 O O3* . A B 1 2 ? 15.532 -0.783 10.260 1.00 10.00 ? ? ? ? ? 4 A B O3* 1 ATOM 73 C C2* . A B 1 2 ? 13.915 -1.725 11.819 1.00 10.00 ? ? ? ? ? 4 A B C2* 1 ATOM 74 C C1* . A B 1 2 ? 14.116 -3.049 12.660 1.00 10.00 ? ? ? ? ? 4 A B C1* 1 ATOM 75 N N9 . A B 1 2 ? 13.351 -2.890 13.990 1.00 7.77 ? ? ? ? ? 4 A B N9 1 ATOM 76 C C8 . A B 1 2 ? 12.888 -1.683 14.824 1.00 8.79 ? ? ? ? ? 4 A B C8 1 ATOM 77 N N7 . A B 1 2 ? 12.172 -2.194 15.803 1.00 10.25 ? ? ? ? ? 4 A B N7 1 ATOM 78 C C5 . A B 1 2 ? 12.127 -3.619 15.705 1.00 6.97 ? ? ? ? ? 4 A B C5 1 ATOM 79 C C6 . A B 1 2 ? 11.415 -4.615 16.640 1.00 17.03 ? ? ? ? ? 4 A B C6 1 ATOM 80 N N6 . A B 1 2 ? 11.028 -4.226 17.951 1.00 25.15 ? ? ? ? ? 4 A B N6 1 ATOM 81 N N1 . A B 1 2 ? 11.592 -5.886 16.132 1.00 13.54 ? ? ? ? ? 4 A B N1 1 ATOM 82 C C2 . A B 1 2 ? 12.351 -6.194 14.966 1.00 11.06 ? ? ? ? ? 4 A B C2 1 ATOM 83 N N3 . A B 1 2 ? 13.068 -5.274 14.115 1.00 8.81 ? ? ? ? ? 4 A B N3 1 ATOM 84 C C4 . A B 1 2 ? 12.826 -4.018 14.587 1.00 7.01 ? ? ? ? ? 4 A B C4 1 HETATM 85 MG MG . MG C 2 . ? 10.051 1.321 9.218 1.00 10.00 ? ? ? ? ? 5 MG ? MG 1 HETATM 86 MG MG . MG D 2 . ? 4.911 0.530 8.423 1.00 10.00 ? ? ? ? ? 6 MG ? MG 1 HETATM 87 O O . HOH E 3 . ? 11.782 2.488 8.973 1.00 10.00 ? ? ? ? ? 7 HOH ? O 1 HETATM 88 O O . HOH E 3 . ? 8.578 -0.124 9.561 1.00 10.00 ? ? ? ? ? 8 HOH ? O 1 HETATM 89 O O . HOH E 3 . ? 11.418 -0.203 9.784 1.00 10.00 ? ? ? ? ? 9 HOH ? O 1 HETATM 90 O O . HOH E 3 . ? 9.933 1.948 11.220 1.00 10.00 ? ? ? ? ? 10 HOH ? O 1 HETATM 91 O O . HOH E 3 . ? 10.252 0.701 7.237 1.00 10.00 ? ? ? ? ? 11 HOH ? O 1 HETATM 92 O O . HOH E 3 . ? 5.534 -0.533 10.157 1.00 10.00 ? ? ? ? ? 12 HOH ? O 1 HETATM 93 O O . HOH E 3 . ? 4.173 1.789 6.894 1.00 10.00 ? ? ? ? ? 13 HOH ? O 1 HETATM 94 O O . HOH E 3 . ? 6.306 -0.439 7.229 1.00 10.00 ? ? ? ? ? 14 HOH ? O 1 HETATM 95 O O . HOH E 3 . ? 3.474 1.410 9.713 1.00 10.00 ? ? ? ? ? 15 HOH ? O 1 HETATM 96 O O . HOH E 3 . ? 3.544 -0.919 7.848 1.00 10.00 ? ? ? ? ? 16 HOH ? O 1 HETATM 97 O O . HOH E 3 . ? 2.079 1.066 5.229 1.00 10.00 ? ? ? ? ? 17 HOH ? O 1 HETATM 98 O O . HOH E 3 . ? 13.547 2.367 12.665 1.00 10.00 ? ? ? ? ? 18 HOH ? O 1 HETATM 99 O O . HOH E 3 . ? 10.334 11.195 4.991 1.00 10.00 ? ? ? ? ? 19 HOH ? O 1 HETATM 100 O O . HOH E 3 . ? 2.638 9.753 5.218 1.00 10.00 ? ? ? ? ? 20 HOH ? O 1 HETATM 101 O O . HOH E 3 . ? 11.920 12.801 15.028 1.00 10.00 ? ? ? ? ? 21 HOH ? O 1 HETATM 102 O O . HOH E 3 . ? 10.492 12.293 2.528 1.00 10.00 ? ? ? ? ? 22 HOH ? O 1 HETATM 103 O O . HOH E 3 . ? 21.004 6.228 9.101 1.00 10.00 ? ? ? ? ? 23 HOH ? O 1 HETATM 104 O O . HOH E 3 . ? 15.375 2.092 14.764 1.00 10.00 ? ? ? ? ? 24 HOH ? O 1 HETATM 105 O O . HOH E 3 . ? 13.700 10.749 15.198 1.00 10.00 ? ? ? ? ? 25 HOH ? O 1 HETATM 106 O O . HOH E 3 . ? 14.688 11.476 17.694 1.00 10.00 ? ? ? ? ? 26 HOH ? O 1 HETATM 107 O O . HOH E 3 . ? 11.292 10.739 13.709 0.50 7.51 ? ? ? ? ? 27 HOH ? O 1 HETATM 108 O O . HOH E 3 . ? 11.774 12.566 6.855 0.50 12.70 ? ? ? ? ? 28 HOH ? O 1 HETATM 109 O O . HOH E 3 . ? 1.350 3.140 3.423 1.00 21.32 ? ? ? ? ? 29 HOH ? O 1 HETATM 110 O O . HOH E 3 . ? 20.532 29.130 6.783 1.00 19.92 ? ? ? ? ? 30 HOH ? O 1 HETATM 111 O O . HOH E 3 . ? 13.760 21.278 22.403 1.00 22.06 ? ? ? ? ? 31 HOH ? O 1 HETATM 112 O O . HOH E 3 . ? 9.869 22.636 19.802 1.00 22.17 ? ? ? ? ? 32 HOH ? O 1 # loop_ _atom_site_anisotrop.id _atom_site_anisotrop.type_symbol _atom_site_anisotrop.pdbx_label_atom_id _atom_site_anisotrop.pdbx_label_alt_id _atom_site_anisotrop.pdbx_label_comp_id _atom_site_anisotrop.pdbx_label_asym_id _atom_site_anisotrop.pdbx_label_seq_id _atom_site_anisotrop.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 1 P P ? A A 1 0.3243 0.0329 0.0022 0.2260 -0.0328 0.4232 ? ? ? ? ? ? 1 A A 2 O O1P ? A A 1 0.4818 0.0413 0.0217 0.2508 -0.1144 0.5053 ? ? ? ? ? ? 1 A A 3 O O2P ? A A 1 0.3474 0.0479 -0.0068 0.2356 0.0101 0.5509 ? ? ? ? ? ? 1 A A 4 O O5* ? A A 1 0.3392 -0.0337 0.0128 0.2247 -0.0147 0.4309 ? ? ? ? ? ? 1 A A 5 C C5* ? A A 1 0.3862 0.0306 0.0763 0.3180 -0.0445 0.6123 ? ? ? ? ? ? 1 A A 6 C C4* ? A A 1 0.3090 0.0127 0.0565 0.4296 0.0073 0.4593 ? ? ? ? ? ? 1 A A 7 O O4* ? A A 1 0.4759 0.0474 0.0847 0.3924 -0.0266 0.3942 ? ? ? ? ? ? 1 A A 8 C C3* ? A A 1 0.3510 0.0035 0.0156 0.2372 0.0760 0.4865 ? ? ? ? ? ? 1 A A 9 O O3* ? A A 1 0.2982 0.0959 0.0668 0.4171 0.0682 0.3957 ? ? ? ? ? ? 1 A A 10 C C2* ? A A 1 0.4658 -0.0004 -0.0483 0.2722 0.0153 0.3765 ? ? ? ? ? ? 1 A A 11 C C1* ? A A 1 0.3716 -0.1078 0.0928 0.4499 0.0057 0.4349 ? ? ? ? ? ? 1 A A 12 N N9 ? A A 1 0.4910 -0.0101 -0.0973 0.3017 -0.0325 0.3914 ? ? ? ? ? ? 1 A A 13 C C8 ? A A 1 0.6458 0.0011 -0.1004 0.3758 -0.1011 0.3833 ? ? ? ? ? ? 1 A A 14 N N7 ? A A 1 0.5227 0.0290 -0.0252 0.3179 -0.0441 0.4640 ? ? ? ? ? ? 1 A A 15 C C5 ? A A 1 0.5038 0.0256 -0.0181 0.3885 0.0007 0.2855 ? ? ? ? ? ? 1 A A 16 C C6 ? A A 1 0.4920 -0.0321 0.0035 0.4806 0.0408 0.2714 ? ? ? ? ? ? 1 A A 17 N N6 ? A A 1 0.4698 0.0236 0.0570 0.3859 0.0877 0.4841 ? ? ? ? ? ? 1 A A 18 N N1 ? A A 1 0.5089 -0.0337 -0.0496 0.3560 -0.0112 0.5245 ? ? ? ? ? ? 1 A A 19 C C2 ? A A 1 0.7307 -0.0022 -0.0754 0.2901 -0.0120 0.5750 ? ? ? ? ? ? 1 A A 20 N N3 ? A A 1 0.4369 -0.0022 -0.0208 0.3154 -0.0132 0.4543 ? ? ? ? ? ? 1 A A 21 C C4 ? A A 1 0.5101 -0.0477 -0.0331 0.4492 0.0793 0.2434 ? ? ? ? ? ? 1 A A 22 P P ? A A 2 0.3267 0.0057 0.0079 0.2902 0.0486 0.4552 ? ? ? ? ? ? 2 A A 23 O O1P ? A A 2 0.5065 0.0388 -0.0195 0.2732 0.0285 0.5164 ? ? ? ? ? ? 2 A A 24 O O2P ? A A 2 0.4171 0.0825 0.0230 0.3373 0.0859 0.6581 ? ? ? ? ? ? 2 A A 25 O O5* ? A A 2 0.2945 -0.0384 0.0027 0.3088 0.0341 0.4758 ? ? ? ? ? ? 2 A A 26 C C5* ? A A 2 0.3047 -0.0262 0.0000 0.2631 -0.0007 0.5900 ? ? ? ? ? ? 2 A A 27 C C4* ? A A 2 0.2703 -0.0273 -0.0077 0.2554 -0.0203 0.5080 ? ? ? ? ? ? 2 A A 28 O O4* ? A A 2 0.3735 0.0821 -0.0207 0.4351 -0.0233 0.3681 ? ? ? ? ? ? 2 A A 29 C C3* ? A A 2 0.3144 0.0166 -0.0246 0.2519 -0.0395 0.3809 ? ? ? ? ? ? 2 A A 30 O O3* ? A A 2 0.3273 0.0745 -0.0825 0.3308 -0.0797 0.3382 ? ? ? ? ? ? 2 A A 31 C C2* ? A A 2 0.3167 0.0697 0.0272 0.2666 0.0019 0.3819 ? ? ? ? ? ? 2 A A 32 C C1* ? A A 2 0.3291 0.0021 0.0151 0.3930 0.0393 0.4247 ? ? ? ? ? ? 2 A A 33 N N9 ? A A 2 0.2911 0.0202 0.0479 0.3037 0.0010 0.5339 ? ? ? ? ? ? 2 A A 34 C C8 ? A A 2 0.3793 0.0633 0.0672 0.3368 0.1528 0.5163 ? ? ? ? ? ? 2 A A 35 N N7 ? A A 2 0.3092 0.0741 0.0740 0.2638 -0.0065 0.6181 ? ? ? ? ? ? 2 A A 36 C C5 ? A A 2 0.3573 0.0236 0.0376 0.3649 0.0216 0.3510 ? ? ? ? ? ? 2 A A 37 C C6 ? A A 2 0.3293 0.0001 -0.0150 0.4045 -0.1102 0.3909 ? ? ? ? ? ? 2 A A 38 N N6 ? A A 2 0.3166 -0.0537 0.0210 0.5042 -0.0210 0.6578 ? ? ? ? ? ? 2 A A 39 N N1 ? A A 2 0.3050 -0.0049 -0.0136 0.3714 -0.0084 0.5750 ? ? ? ? ? ? 2 A A 40 C C2 ? A A 2 0.4298 0.0546 -0.0719 0.4308 0.1230 0.5074 ? ? ? ? ? ? 2 A A 41 N N3 ? A A 2 0.4033 0.0148 -0.0260 0.2076 0.0675 0.5192 ? ? ? ? ? ? 2 A A 42 C C4 ? A A 2 0.2981 0.0928 0.0426 0.4515 -0.0293 0.3548 ? ? ? ? ? ? 2 A A 43 P P ? A B 1 0.3939 0.0040 0.0020 0.4486 0.1333 0.3986 ? ? ? ? ? ? 3 A B 44 O O1P ? A B 1 0.5019 -0.0195 -0.0104 0.5688 0.2187 0.4844 ? ? ? ? ? ? 3 A B 45 O O2P ? A B 1 0.4254 -0.0120 0.0550 0.6228 0.1600 0.4429 ? ? ? ? ? ? 3 A B 46 O O5* ? A B 1 0.4455 -0.0174 0.0395 0.4580 0.0847 0.4506 ? ? ? ? ? ? 3 A B 47 C C5* ? A B 1 0.2917 -0.0494 0.0428 0.5106 0.0911 0.6439 ? ? ? ? ? ? 3 A B 48 C C4* ? A B 1 0.4261 -0.0066 -0.0281 0.3402 0.1488 0.6172 ? ? ? ? ? ? 3 A B 49 O O4* ? A B 1 0.6073 0.0100 0.0008 0.3696 0.0687 0.5395 ? ? ? ? ? ? 3 A B 50 C C3* ? A B 1 0.5252 0.1159 -0.0559 0.2939 0.1178 0.4791 ? ? ? ? ? ? 3 A B 51 O O3* ? A B 1 0.6385 0.0732 0.1272 0.4104 0.2221 0.5234 ? ? ? ? ? ? 3 A B 52 C C2* ? A B 1 0.7420 0.0145 -0.3691 0.2770 0.1279 0.9160 ? ? ? ? ? ? 3 A B 53 C C1* ? A B 1 0.5037 0.0743 -0.0875 0.3290 0.0129 0.7645 ? ? ? ? ? ? 3 A B 54 N N9 ? A B 1 0.4608 0.0854 -0.1545 0.2479 -0.0300 0.7607 ? ? ? ? ? ? 3 A B 55 C C8 ? A B 1 0.5681 0.0383 -0.0540 0.2696 -0.0433 0.6719 ? ? ? ? ? ? 3 A B 56 N N7 ? A B 1 0.5046 0.0141 0.0038 0.3613 -0.0503 0.5256 ? ? ? ? ? ? 3 A B 57 C C5 ? A B 1 0.5303 -0.0350 -0.1126 0.3182 0.0185 0.4382 ? ? ? ? ? ? 3 A B 58 C C6 ? A B 1 0.6340 -0.0537 -0.1078 0.3438 -0.0839 0.4537 ? ? ? ? ? ? 3 A B 59 N N6 ? A B 1 0.6659 -0.0020 0.1054 0.2988 0.1038 0.9602 ? ? ? ? ? ? 3 A B 60 N N1 ? A B 1 0.6734 0.0222 -0.0505 0.2642 -0.0131 0.6038 ? ? ? ? ? ? 3 A B 61 C C2 ? A B 1 0.7776 0.0180 0.1656 0.4883 -0.1303 0.7700 ? ? ? ? ? ? 3 A B 62 N N3 ? A B 1 0.4693 0.1310 -0.0535 0.3397 -0.0357 0.8218 ? ? ? ? ? ? 3 A B 63 C C4 ? A B 1 0.6028 -0.0422 -0.2013 0.3751 0.0596 0.5647 ? ? ? ? ? ? 3 A B 64 P P ? A B 2 0.5290 0.0387 0.0074 0.3996 0.1554 0.4645 ? ? ? ? ? ? 4 A B 65 O O1P ? A B 2 0.7386 -0.0005 -0.0057 0.6754 0.2402 0.4553 ? ? ? ? ? ? 4 A B 66 O O2P ? A B 2 0.6158 0.1563 0.0306 0.4429 0.1393 0.5722 ? ? ? ? ? ? 4 A B 67 O O5* ? A B 2 0.6641 -0.0251 -0.0112 0.5249 0.1513 0.6260 ? ? ? ? ? ? 4 A B 68 C C5* ? A B 2 0.5577 0.1055 -0.1212 0.5745 0.0788 0.8050 ? ? ? ? ? ? 4 A B 69 C C4* ? A B 2 0.5561 0.0863 -0.0299 0.6960 0.1543 0.5835 ? ? ? ? ? ? 4 A B 70 O O4* ? A B 2 0.7245 0.7818 -0.1370 1.3147 -0.2297 1.3774 ? ? ? ? ? ? 4 A B 71 C C3* ? A B 2 0.4543 0.2421 0.0480 0.5867 0.1537 0.6955 ? ? ? ? ? ? 4 A B 72 O O3* ? A B 2 0.5465 0.0327 0.0129 0.3790 0.1421 0.5327 ? ? ? ? ? ? 4 A B 73 C C2* ? A B 2 0.5561 0.9215 -0.0366 1.7430 -0.1874 1.1018 ? ? ? ? ? ? 4 A B 74 C C1* ? A B 2 0.4007 0.5156 -0.1082 3.0538 -0.3338 1.1990 ? ? ? ? ? ? 4 A B 85 MG MG ? MG C . 0.4134 0.0321 -0.0578 0.2998 0.0406 0.4840 ? ? ? ? ? ? 5 MG ? 86 MG MG ? MG D . 0.3832 -0.0253 0.0567 0.3005 -0.0902 0.4753 ? ? ? ? ? ? 6 MG ? 87 O O ? HOH E . 0.3573 0.0678 -0.0390 0.4335 0.0025 0.6932 ? ? ? ? ? ? 7 HOH ? 88 O O ? HOH E . 0.4919 0.1972 -0.1701 0.4190 -0.0806 1.0794 ? ? ? ? ? ? 8 HOH ? 89 O O ? HOH E . 0.4774 0.1259 -0.0555 0.4637 0.1020 0.8193 ? ? ? ? ? ? 9 HOH ? 90 O O ? HOH E . 0.6752 0.0242 -0.0271 0.4354 0.0816 0.4775 ? ? ? ? ? ? 10 HOH ? 91 O O ? HOH E . 0.7240 -0.1495 -0.1151 0.8311 0.1967 0.4322 ? ? ? ? ? ? 11 HOH ? 92 O O ? HOH E . 0.6409 0.0892 0.0824 0.3015 -0.0775 0.5390 ? ? ? ? ? ? 12 HOH ? 93 O O ? HOH E . 0.6108 0.0412 -0.1567 0.5538 0.0648 0.6556 ? ? ? ? ? ? 13 HOH ? 94 O O ? HOH E . 0.6026 -0.0847 0.2291 0.3638 -0.0500 0.5936 ? ? ? ? ? ? 14 HOH ? 95 O O ? HOH E . 0.5639 -0.1285 0.1571 0.7166 0.0333 0.5851 ? ? ? ? ? ? 15 HOH ? 96 O O ? HOH E . 0.5774 -0.2668 0.1163 0.4713 -0.2180 0.7535 ? ? ? ? ? ? 16 HOH ? 97 O O ? HOH E . 1.1172 -0.0725 -0.3588 1.1358 0.0253 1.3495 ? ? ? ? ? ? 17 HOH ? 98 O O ? HOH E . 0.9632 -0.1164 0.0809 0.5606 0.1860 0.6913 ? ? ? ? ? ? 18 HOH ? 99 O O ? HOH E . 0.5584 0.0239 0.1299 0.3711 0.0769 0.9104 ? ? ? ? ? ? 19 HOH ? 100 O O ? HOH E . 1.0664 -0.0177 -0.1709 1.2457 -0.0180 1.4302 ? ? ? ? ? ? 20 HOH ? 101 O O ? HOH E . 1.1591 0.3805 0.4597 2.0081 0.4979 1.8532 ? ? ? ? ? ? 21 HOH ? 102 O O ? HOH E . 0.9534 0.2991 -0.0572 1.7567 -0.2411 1.0422 ? ? ? ? ? ? 22 HOH ? 103 O O ? HOH E . 1.1747 -0.2124 0.0907 3.0191 0.2403 2.0615 ? ? ? ? ? ? 23 HOH ? 104 O O ? HOH E . 1.1901 0.1085 -0.0117 1.6178 -0.7790 0.7920 ? ? ? ? ? ? 24 HOH ? 105 O O ? HOH E . 0.7281 -0.0553 0.0523 0.5730 0.1949 0.8284 ? ? ? ? ? ? 25 HOH ? 106 O O ? HOH E . 1.0308 0.2463 -0.1059 0.4460 -0.1609 0.9738 ? ? ? ? ? ? 26 HOH ? # loop_ _database_PDB_remark.id _database_PDB_remark.text 1 'THE ANISOTROPIC U VALUES ARE MULTIPLIED BY 10^5' 2 ;THE ISOTROPIC U VALUES HAVE BEEN MULTIPLIED BY 8*PI*2 TO GET B VALUES ; # 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 A 1 1 1 A A A A 1 2 A 2 2 2 A A A B 1 1 A 1 3 3 A A B B 1 2 A 2 4 4 A A B # loop_ _refine_B_iso.class _refine_B_iso.details _refine_B_iso.treatment ATOMS TR anisotropic 'ADENINE ATOMS' TR isotropic '20 WATERS' TR anisotropic '6 WATERS' TR isotropic 'TWO HYDRATED MG IONS' TR isotropic # loop_ _refine_occupancy.class _refine_occupancy.treatment ATOMS fix 'ADENINE ATOMS' fix '20 WATERS' fix '6 WATERS' fix 'TWO HYDRATED MG IONS' fix #