data_DRB003
# 
_entry.id   DRB003 
# 
_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   DRB003 
_database.code_CSD   ADURAC 
# 
loop_
_database_2.database_id 
_database_2.database_code 
NDB  DRB003 
RCSB DRB003 
# 
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 
'Seeman, N.C.' 
'Day, R.O.'    
'Rich, A.'     
# 
_citation.id                primary 
_citation.title             
;Nucleic Acid-Mutagen Interactions: Crystal Structure of Adenylyl-3',5'-Uridine Plus 9-Aminoacridine
;
_citation.journal_abbrev    Nature 
_citation.journal_volume    253 
_citation.page_first        324 
_citation.page_last         326 
_citation.year              1975 
_citation.journal_id_ASTM   NATUAS 
_citation.country           UK 
_citation.journal_id_ISSN   0028-0836 
_citation.journal_id_CSD    0006 
_citation.book_publisher    ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
primary 'Seeman, N.C.' 
primary 'Day, R.O.'    
primary 'Rich, A.'     
# 
_cell.entry_id           DRB003 
_cell.length_a           13.261 
_cell.length_b           26.677 
_cell.length_c           6.922 
_cell.angle_alpha        90.00 
_cell.angle_beta         95.08 
_cell.angle_gamma        90.00 
_cell.Z_PDB              2 
_cell.pdbx_unique_axis   ? 
# 
_symmetry.entry_id                         DRB003 
_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 
;RNA (5'-R(*AP*U)-3')
;
590.419 1 ? 
2 non-polymer syn 9-AMINOACRIDINE        195.243 1 ? 
3 water       nat water                  18.015  9 ? 
# 
_entity_poly.entity_id      1 
_entity_poly.type           polyribonucleotide 
_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 U 
# 
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 
U   'RNA linking' y 'URIDINE-5'-MONOPHOSPHATE'   ? 'C9 H13 N2 O9 P1'  324.183 
AA  non-polymer   . 9-AMINOACRIDINE              ? 'C13 H11 N2 1+'    195.243 
HOH non-polymer   . WATER                        ? 'H2 O1'            18.015  
# 
_exptl.entry_id          DRB003 
_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          EVAPORATION 
_exptl_crystal_grow.temp            ? 
_exptl_crystal_grow.temp_details    ? 
_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 ISOPROPANOL     4 5 6 
1 3 1 'NA CACODYLATE' 7 8 9 
# 
_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                   'SYNTEX P1' 
_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                     DRB003 
_reflns.observed_criterion_sigma_I   2.000 
_reflns.observed_criterion_sigma_F   ? 
_reflns.d_resolution_low             ? 
_reflns.d_resolution_high            ? 
_reflns.number_obs                   2874 
_reflns.number_all                   3553 
_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                           DRB003 
_computing.data_collection                    ? 
_computing.data_reduction                     ? 
_computing.structure_solution                 ? 
_computing.structure_refinement               ? 
_computing.pdbx_structure_refinement_method   '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 
DRB003 2874 ? 2.000 ? ? ? ? ? 1.000 ? 0.0700000 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
DRB003 ?    ? ?     ? ? ? ? ? ?     ? ?         ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
# 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        0 
_refine_hist.pdbx_number_atoms_nucleic_acid   56 
_refine_hist.pdbx_number_atoms_ligand         15 
_refine_hist.number_atoms_solvent             9 
_refine_hist.number_atoms_total               80 
_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 
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             DRB003 
_struct.title                
;NUCLEIC ACID-MUTAGEN INTERACTIONS: CRYSTAL STRUCTURE OF ADENYLYL-3',5'-URIDINE PLUS 9-AMINOACRIDINE
;
_struct.pdbx_model_details   ? 
# 
_struct_keywords.entry_id        DRB003 
_struct_keywords.pdbx_keywords   RNA 
_struct_keywords.text            'U-RNA, SINGLE STRAND, COMPLEXED WITH DRUG, OPEN' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N 1 ? 
B N 2 ? 
C N 3 ? 
# 
_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 
# 
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 A 1 N7 ? ? ? 1_555 A U 2 N3 ? ? A A 1 A U 2 2_656 ? ? ? ? ? 
? HOOGSTEEN 
hydrog2 hydrog ? A A 1 N6 ? ? ? 1_555 A U 2 O4 ? ? A A 1 A U 2 2_656 ? ? ? ? ? 
? HOOGSTEEN 
# 
_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          DRB003 
_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                    DRB003 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.075409 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.006704 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.037485 
_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]   0.145037 
_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 
H 
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*    . A   A 1 1 ? 5.115  3.540  4.818  1.00 10.00 ? ? ? ? ? 1  
A   A O5*    1 
ATOM   2  C C5*    . A   A 1 1 ? 4.549  4.815  4.675  1.00 10.00 ? ? ? ? ? 1  
A   A C5*    1 
ATOM   3  C C4*    . A   A 1 1 ? 3.332  4.732  3.798  1.00 10.00 ? ? ? ? ? 1  
A   A C4*    1 
ATOM   4  O O4*    . A   A 1 1 ? 2.618  6.010  3.889  1.00 10.00 ? ? ? ? ? 1  
A   A O4*    1 
ATOM   5  C C3*    . A   A 1 1 ? 3.712  4.543  2.299  1.00 10.00 ? ? ? ? ? 1  
A   A C3*    1 
ATOM   6  O O3*    . A   A 1 1 ? 2.772  3.636  1.662  1.00 10.00 ? ? ? ? ? 1  
A   A O3*    1 
ATOM   7  C C2*    . A   A 1 1 ? 3.503  5.925  1.705  1.00 10.00 ? ? ? ? ? 1  
A   A C2*    1 
ATOM   8  O O2*    . A   A 1 1 ? 3.261  6.008  0.322  1.00 10.00 ? ? ? ? ? 1  
A   A O2*    1 
ATOM   9  C C1*    . A   A 1 1 ? 2.357  6.477  2.546  1.00 10.00 ? ? ? ? ? 1  
A   A C1*    1 
ATOM   10 N N9     . A   A 1 1 ? 2.264  7.912  2.595  1.00 10.00 ? ? ? ? ? 1  
A   A N9     1 
ATOM   11 C C8     . A   A 1 1 ? 3.276  8.819  2.692  1.00 10.00 ? ? ? ? ? 1  
A   A C8     1 
ATOM   12 N N7     . A   A 1 1 ? 2.861  10.065 2.677  1.00 10.00 ? ? ? ? ? 1  
A   A N7     1 
ATOM   13 C C5     . A   A 1 1 ? 1.484  9.972  2.555  1.00 10.00 ? ? ? ? ? 1  
A   A C5     1 
ATOM   14 C C6     . A   A 1 1 ? 0.485  10.954 2.468  1.00 10.00 ? ? ? ? ? 1  
A   A C6     1 
ATOM   15 N N6     . A   A 1 1 ? 0.721  12.290 2.477  1.00 10.00 ? ? ? ? ? 1  
A   A N6     1 
ATOM   16 N N1     . A   A 1 1 ? -0.803 10.535 2.339  1.00 10.00 ? ? ? ? ? 1  
A   A N1     1 
ATOM   17 C C2     . A   A 1 1 ? -1.028 9.206  2.329  1.00 10.00 ? ? ? ? ? 1  
A   A C2     1 
ATOM   18 N N3     . A   A 1 1 ? -0.165 8.193  2.413  1.00 10.00 ? ? ? ? ? 1  
A   A N3     1 
ATOM   19 C C4     . A   A 1 1 ? 1.097  8.651  2.504  1.00 10.00 ? ? ? ? ? 1  
A   A C4     1 
ATOM   20 H 'H 9'  . A   A 1 1 ? 4.636  4.250  2.224  1.00 10.00 ? ? ? ? ? 1  
A   A 'H 9'  1 
ATOM   21 H 'H 7'  . A   A 1 1 ? 2.749  4.002  4.114  1.00 10.00 ? ? ? ? ? 1  
A   A 'H 7'  1 
ATOM   22 H '1H 6' . A   A 1 1 ? 4.289  5.175  5.547  1.00 10.00 ? ? ? ? ? 1  
A   A '1H 6' 1 
ATOM   23 H '2H 6' . A   A 1 1 ? 5.152  5.442  4.285  1.00 10.00 ? ? ? ? ? 1  
A   A '2H 6' 1 
ATOM   24 H 1H2    . A   A 1 1 ? -1.943 8.953  2.258  1.00 10.00 ? ? ? ? ? 1  
A   A 1H2    1 
ATOM   25 H 1H1    . A   A 1 1 ? 4.291  6.467  1.765  1.00 10.00 ? ? ? ? ? 1  
A   A 1H1    1 
ATOM   26 H 3H1    . A   A 1 1 ? 1.523  6.130  2.241  1.00 10.00 ? ? ? ? ? 1  
A   A 3H1    1 
ATOM   27 H 5H1    . A   A 1 1 ? 4.225  8.587  2.743  1.00 10.00 ? ? ? ? ? 1  
A   A 5H1    1 
ATOM   28 P P      . U   A 1 2 ? 3.312  2.505  0.654  1.00 10.00 ? ? ? ? ? 2  
U   A P      1 
ATOM   29 O O1P    . U   A 1 2 ? 4.759  2.734  0.275  1.00 10.00 ? ? ? ? ? 2  
U   A O1P    1 
ATOM   30 O O2P    . U   A 1 2 ? 2.213  2.409  -0.366 1.00 10.00 ? ? ? ? ? 2  
U   A O2P    1 
ATOM   31 O O5*    . U   A 1 2 ? 3.319  1.187  1.534  1.00 10.00 ? ? ? ? ? 2  
U   A O5*    1 
ATOM   32 C C5*    . U   A 1 2 ? 2.164  0.365  1.670  1.00 10.00 ? ? ? ? ? 2  
U   A C5*    1 
ATOM   33 C C4*    . U   A 1 2 ? 2.276  -0.467 2.914  1.00 10.00 ? ? ? ? ? 2  
U   A C4*    1 
ATOM   34 O O4*    . U   A 1 2 ? 3.494  -1.240 2.849  1.00 10.00 ? ? ? ? ? 2  
U   A O4*    1 
ATOM   35 C C3*    . U   A 1 2 ? 2.328  0.317  4.213  1.00 10.00 ? ? ? ? ? 2  
U   A C3*    1 
ATOM   36 O O3*    . U   A 1 2 ? 1.054  0.656  4.677  1.00 10.00 ? ? ? ? ? 2  
U   A O3*    1 
ATOM   37 C C2*    . U   A 1 2 ? 3.133  -0.608 5.165  1.00 10.00 ? ? ? ? ? 2  
U   A C2*    1 
ATOM   38 O O2*    . U   A 1 2 ? 2.299  -1.555 5.836  1.00 10.00 ? ? ? ? ? 2  
U   A O2*    1 
ATOM   39 C C1*    . U   A 1 2 ? 4.074  -1.377 4.149  1.00 10.00 ? ? ? ? ? 2  
U   A C1*    1 
ATOM   40 N N1     . U   A 1 2 ? 5.444  -0.902 4.127  1.00 10.00 ? ? ? ? ? 2  
U   A N1     1 
ATOM   41 C C2     . U   A 1 2 ? 6.455  -1.849 4.164  1.00 10.00 ? ? ? ? ? 2  
U   A C2     1 
ATOM   42 O O2     . U   A 1 2 ? 6.261  -3.047 4.211  1.00 10.00 ? ? ? ? ? 2  
U   A O2     1 
ATOM   43 N N3     . U   A 1 2 ? 7.734  -1.313 4.177  1.00 10.00 ? ? ? ? ? 2  
U   A N3     1 
ATOM   44 C C4     . U   A 1 2 ? 8.111  0.021  4.143  1.00 10.00 ? ? ? ? ? 2  
U   A C4     1 
ATOM   45 O O4     . U   A 1 2 ? 9.285  0.320  4.153  1.00 10.00 ? ? ? ? ? 2  
U   A O4     1 
ATOM   46 C C5     . U   A 1 2 ? 7.000  0.934  4.035  1.00 10.00 ? ? ? ? ? 2  
U   A C5     1 
ATOM   47 C C6     . U   A 1 2 ? 5.732  0.448  4.020  1.00 10.00 ? ? ? ? ? 2  
U   A C6     1 
ATOM   48 H 'H 8'  . U   A 1 2 ? 2.831  1.110  4.071  1.00 10.00 ? ? ? ? ? 2  
U   A 'H 8'  1 
ATOM   49 H 'H 6'  . U   A 1 2 ? 1.535  -1.051 2.881  1.00 10.00 ? ? ? ? ? 2  
U   A 'H 6'  1 
ATOM   50 H '1H 5' . U   A 1 2 ? 2.057  -0.187 0.888  1.00 10.00 ? ? ? ? ? 2  
U   A '1H 5' 1 
ATOM   51 H '2H 5' . U   A 1 2 ? 1.370  0.920  1.729  1.00 10.00 ? ? ? ? ? 2  
U   A '2H 5' 1 
ATOM   52 H 0H2    . U   A 1 2 ? 5.004  1.056  3.921  1.00 10.00 ? ? ? ? ? 2  
U   A 0H2    1 
ATOM   53 H 0H1    . U   A 1 2 ? 3.660  -0.123 5.798  1.00 10.00 ? ? ? ? ? 2  
U   A 0H1    1 
ATOM   54 H 2H1    . U   A 1 2 ? 4.127  -2.300 4.386  1.00 10.00 ? ? ? ? ? 2  
U   A 2H1    1 
ATOM   55 H 6H1    . U   A 1 2 ? 8.434  -1.905 4.165  1.00 10.00 ? ? ? ? ? 2  
U   A 6H1    1 
ATOM   56 H 9H1    . U   A 1 2 ? 7.133  1.870  3.998  1.00 10.00 ? ? ? ? ? 2  
U   A 9H1    1 
HETATM 57 C C1     . AA  B 2 . ? 5.658  10.788 6.123  1.00 10.00 ? ? ? ? ? 3  
AA  ? C1     1 
HETATM 58 C C2     . AA  B 2 . ? 6.369  11.935 6.137  1.00 10.00 ? ? ? ? ? 3  
AA  ? C2     1 
HETATM 59 C C3     . AA  B 2 . ? 5.760  13.181 6.164  1.00 10.00 ? ? ? ? ? 3  
AA  ? C3     1 
HETATM 60 C C4     . AA  B 2 . ? 4.402  13.258 6.179  1.00 10.00 ? ? ? ? ? 3  
AA  ? C4     1 
HETATM 61 C C5     . AA  B 2 . ? 0.022  11.292 5.985  1.00 10.00 ? ? ? ? ? 3  
AA  ? C5     1 
HETATM 62 C C6     . AA  B 2 . ? -0.756 10.167 5.908  1.00 10.00 ? ? ? ? ? 3  
AA  ? C6     1 
HETATM 63 C C7     . AA  B 2 . ? -0.245 8.921  5.849  1.00 10.00 ? ? ? ? ? 3  
AA  ? C7     1 
HETATM 64 C C8     . AA  B 2 . ? 1.109  8.697  5.917  1.00 10.00 ? ? ? ? ? 3  
AA  ? C8     1 
HETATM 65 C C9     . AA  B 2 . ? 3.421  9.622  6.103  1.00 10.00 ? ? ? ? ? 3  
AA  ? C9     1 
HETATM 66 N N10    . AA  B 2 . ? 2.228  12.199 6.130  1.00 10.00 ? ? ? ? ? 3  
AA  ? N10    1 
HETATM 67 C C11    . AA  B 2 . ? 1.515  11.098 6.051  1.00 10.00 ? ? ? ? ? 3  
AA  ? C11    1 
HETATM 68 C C12    . AA  B 2 . ? 1.987  9.801  6.035  1.00 10.00 ? ? ? ? ? 3  
AA  ? C12    1 
HETATM 69 C C13    . AA  B 2 . ? 4.223  10.810 6.134  1.00 10.00 ? ? ? ? ? 3  
AA  ? C13    1 
HETATM 70 C C14    . AA  B 2 . ? 3.595  12.087 6.129  1.00 10.00 ? ? ? ? ? 3  
AA  ? C14    1 
HETATM 71 N N9     . AA  B 2 . ? 3.976  8.419  6.183  1.00 10.00 ? ? ? ? ? 3  
AA  ? N9     1 
HETATM 72 O O      . HOH C 3 . ? 0.356  4.855  6.284  1.00 10.00 ? ? ? ? ? 4  
HOH ? O      1 
HETATM 73 O O      . HOH C 3 . ? 11.711 1.342  0.664  1.00 10.00 ? ? ? ? ? 5  
HOH ? O      1 
HETATM 74 O O      . HOH C 3 . ? 7.186  3.871  0.998  1.00 10.00 ? ? ? ? ? 6  
HOH ? O      1 
HETATM 75 O O      . HOH C 3 . ? 8.917  9.313  6.550  1.00 10.00 ? ? ? ? ? 7  
HOH ? O      1 
HETATM 76 O O      . HOH C 3 . ? 7.210  7.299  -0.458 1.00 10.00 ? ? ? ? ? 8  
HOH ? O      1 
HETATM 77 O O      . HOH C 3 . ? 12.742 2.905  2.812  1.00 10.00 ? ? ? ? ? 9  
HOH ? O      1 
HETATM 78 O O      . HOH C 3 . ? 6.547  7.632  3.367  1.00 10.00 ? ? ? ? ? 10 
HOH ? O      1 
HETATM 79 O O      . HOH C 3 . ? 10.663 2.508  4.915  1.00 10.00 ? ? ? ? ? 11 
HOH ? O      1 
HETATM 80 O O      . HOH C 3 . ? 12.310 5.666  3.877  1.00 10.00 ? ? ? ? ? 12 
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 A 1 1 1 A A A 
A 1 2 U 2 2 2 U U A 
# 
loop_
_refine_B_iso.class 
_refine_B_iso.details 
_refine_B_iso.treatment 
'ALL ATOMS'  TR anisotropic 
'ALL WATERS' TR anisotropic 
# 
loop_
_refine_occupancy.class 
_refine_occupancy.treatment 
'ALL ATOMS'  fix 
'ALL WATERS' fix 
# 
_struct_site_keywords.site_id   1 
_struct_site_keywords.text      STACKING 
#