data_1XY2
# 
_entry.id   1XY2 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.022 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
_database_2.database_id     PDB 
_database_2.database_code   1XY2 
# 
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 1988-04-16 1987-06-05 ? 1XY2 0 
2 1988-10-09 ?          ? 1XY2 1 
3 1990-10-15 ?          ? 1XY2 3 
4 2003-04-01 ?          ? 1XY2 1 
5 2009-02-24 ?          ? 1XY2 1 
6 2012-02-29 ?          ? 1XY2 1 
# 
loop_
_database_PDB_rev_record.rev_num 
_database_PDB_rev_record.type 
_database_PDB_rev_record.details 
2 REMARK ? 
3 HET    ? 
3 HETATM ? 
3 ANISOU ? 
4 JRNL   ? 
5 VERSN  ? 
6 JRNL   ? 
6 VERSN  ? 
# 
_pdbx_database_status.status_code                    REL 
_pdbx_database_status.entry_id                       1XY2 
_pdbx_database_status.deposit_site                   ? 
_pdbx_database_status.process_site                   ? 
_pdbx_database_status.SG_entry                       . 
_pdbx_database_status.status_code_sf                 ? 
_pdbx_database_status.status_code_mr                 ? 
_pdbx_database_status.status_code_cs                 ? 
_pdbx_database_status.methods_development_category   ? 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Cooper, S.'     1 
'Blundell, T.L.' 2 
'Pitts, J.E.'    3 
'Wood, S.P.'     4 
'Tickle, I.J.'   5 
# 
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 
_citation.pdbx_database_id_PubMed 
_citation.pdbx_database_id_DOI 
primary 'Crystal structure analysis of deamino-oxytocin: conformational flexibility and receptor binding.' Science 232 633 636 
1986 SCIEAS US 0036-8075     0038 ?                            3008332 ? 
1       'X-Ray Analysis of Deamino-Oxytocin. Conformational Flexibility and Receptor Binding' 
'Biological Organization. Macromolecular Interactions at High Resolution' ?   289 ?   1987 ?      US 0-12-145948-9 0850 
'Academic Press, Orlando,Fl' ?       ? 
2       
;X-Ray Analysis of Polypeptide Hormones at (Less Than or Equal) 1 Angstrom Resolution. Anisotropic Thermal Motion and Secondary Structure of Pancreatic Polypeptide and Deamino-Oxytocin
;
'Crystallography in Molecular Biology'                                    126 153 ?   1988 ?      US 0-306-42497-5 0849 
'Plenum, New York, NY'       ?       ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Wood, S.P.'      1  
primary 'Tickle, I.J.'    2  
primary 'Treharne, A.M.'  3  
primary 'Pitts, J.E.'     4  
primary 'Mascarenhas, Y.' 5  
primary 'Li, J.Y.'        6  
primary 'Husain, J.'      7  
primary 'Cooper, S.'      8  
primary 'Blundell, T.L.'  9  
primary 'Hruby, V.J.'     10 
primary 'Buku, A.'        11 
primary 'Fischman, A.J.'  12 
primary 'Wyssbrod, H.R.'  13 
1       'Pitts, J.E.'     14 
1       'Wood, S.P.'      15 
1       'Tickle, I.J.'    16 
1       'Treharne, A.M.'  17 
1       'Mascarenhas, Y.' 18 
1       'Li, J.Y.'        19 
1       'Husain, J.'      20 
1       'Cooper, S.'      21 
1       'Blundell, T.L.'  22 
1       'Hruby, V.J.'     23 
1       'Wyssbrod, H.R.'  24 
1       'Baku, A.'        25 
1       'Fischman, A.J.'  26 
2       'Treharne, A.M.'  27 
2       'Wood, S.P.'      28 
2       'Tickle, I.J.'    29 
2       'Pitts, J.E.'     30 
2       'Husain, J.'      31 
2       'Glover, I.D.'    32 
2       'Cooper, S.'      33 
2       'Blundell, T.L.'  34 
# 
loop_
_citation_editor.citation_id 
_citation_editor.name 
1 'Burnett, R.M.'  
1 'Vogel, H.J.'    
2 'Moras, D.'      
2 'Drenth, J.'     
2 'Strandberg, B.' 
2 'Suck, D.'       
2 'Wilson, K.'     
# 
_cell.entry_id           1XY2 
_cell.length_a           27.080 
_cell.length_b           9.060 
_cell.length_c           22.980 
_cell.angle_alpha        90.00 
_cell.angle_beta         102.06 
_cell.angle_gamma        90.00 
_cell.Z_PDB              4 
_cell.pdbx_unique_axis   ? 
_cell.length_a_esd       ? 
_cell.length_b_esd       ? 
_cell.length_c_esd       ? 
_cell.angle_alpha_esd    ? 
_cell.angle_beta_esd     ? 
_cell.angle_gamma_esd    ? 
# 
_symmetry.entry_id                         1XY2 
_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                ? 
_symmetry.space_group_name_Hall            ? 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.details 
1 polymer man OXYTOCIN 977.181 1 ? 
2 water   nat water    18.015  7 ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   yes 
_entity_poly.pdbx_seq_one_letter_code       '(MPR)YIQNCPLG(NH2)' 
_entity_poly.pdbx_seq_one_letter_code_can   XYIQNCPLGX 
_entity_poly.pdbx_strand_id                 A 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  MPR n 
1 2  TYR n 
1 3  ILE n 
1 4  GLN n 
1 5  ASN n 
1 6  CYS n 
1 7  PRO n 
1 8  LEU n 
1 9  GLY n 
1 10 NH2 n 
# 
_struct_ref.id                         1 
_struct_ref.entity_id                  1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    1XY2 
_struct_ref.pdbx_db_accession          1XY2 
_struct_ref.biol_id                    . 
_struct_ref.pdbx_align_begin           ? 
_struct_ref.pdbx_seq_one_letter_code   ? 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              1XY2 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 1 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 10 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             1XY2 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.db_align_end                  10 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       10 
# 
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 
MPR NON-POLYMER         . '2-MERCAPTO-PROPION ALDEHYDE' ? 'C3 H6 O S'    90.140  
TYR 'L-peptide linking' y TYROSINE                      ? 'C9 H11 N O3'  181.191 
ILE 'L-peptide linking' y ISOLEUCINE                    ? 'C6 H13 N O2'  131.174 
GLN 'L-peptide linking' y GLUTAMINE                     ? 'C5 H10 N2 O3' 146.146 
ASN 'L-peptide linking' y ASPARAGINE                    ? 'C4 H8 N2 O3'  132.119 
CYS 'L-peptide linking' y CYSTEINE                      ? 'C3 H7 N O2 S' 121.154 
PRO 'L-peptide linking' y PROLINE                       ? 'C5 H9 N O2'   115.132 
LEU 'L-peptide linking' y LEUCINE                       ? 'C6 H13 N O2'  131.174 
GLY 'PEPTIDE LINKING'   y GLYCINE                       ? 'C2 H5 N O2'   75.067  
NH2 NON-POLYMER         . 'AMINO GROUP'                 ? 'H2 N'         16.022  
HOH NON-POLYMER         . WATER                         ? 'H2 O'         18.015  
# 
_exptl.entry_id          1XY2 
_exptl.method            'X-RAY DIFFRACTION' 
_exptl.crystals_number   ? 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_Matthews      ? 
_exptl_crystal.density_percent_sol   ? 
_exptl_crystal.description           ? 
_exptl_crystal.F_000                 ? 
_exptl_crystal.preparation           ? 
# 
_diffrn.id                     1 
_diffrn.ambient_temp           ? 
_diffrn.ambient_temp_details   ? 
_diffrn.crystal_id             1 
# 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   ? 
_diffrn_radiation.pdbx_diffrn_protocol             ? 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   . 
_diffrn_radiation_wavelength.wt           1.0 
# 
_computing.entry_id                           1XY2 
_computing.pdbx_data_reduction_ii             ? 
_computing.pdbx_data_reduction_ds             ? 
_computing.data_collection                    ? 
_computing.structure_solution                 SHELX 
_computing.structure_refinement               SHELX-76 
_computing.pdbx_structure_refinement_method   ? 
# 
_refine.entry_id                               1XY2 
_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                          1.20 
_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                     ? 
_refine.pdbx_overall_ESU_R_Free                ? 
_refine.overall_SU_ML                          ? 
_refine.overall_SU_B                           ? 
_refine.pdbx_refine_id                         'X-RAY DIFFRACTION' 
_refine.ls_redundancy_reflns_obs               ? 
_refine.pdbx_overall_phase_error               ? 
_refine.B_iso_min                              ? 
_refine.B_iso_max                              ? 
_refine.correlation_coeff_Fo_to_Fc             ? 
_refine.correlation_coeff_Fo_to_Fc_free        ? 
_refine.pdbx_solvent_vdw_probe_radii           ? 
_refine.pdbx_solvent_ion_probe_radii           ? 
_refine.pdbx_solvent_shrinkage_radii           ? 
_refine.overall_SU_R_Cruickshank_DPI           ? 
_refine.overall_SU_R_free                      ? 
_refine.ls_wR_factor_R_free                    ? 
_refine.ls_wR_factor_R_work                    ? 
_refine.overall_FOM_free_R_set                 ? 
_refine.overall_FOM_work_R_set                 ? 
_refine.pdbx_diffrn_id                         1 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        68 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         0 
_refine_hist.number_atoms_solvent             7 
_refine_hist.number_atoms_total               75 
_refine_hist.d_res_high                       1.20 
_refine_hist.d_res_low                        . 
# 
_pdbx_refine.entry_id                                    1XY2 
_pdbx_refine.R_factor_all_no_cutoff                      ? 
_pdbx_refine.R_factor_obs_no_cutoff                      ? 
_pdbx_refine.free_R_factor_no_cutoff                     ? 
_pdbx_refine.free_R_val_test_set_size_perc_no_cutoff     ? 
_pdbx_refine.free_R_val_test_set_ct_no_cutoff            ? 
_pdbx_refine.R_factor_all_4sig_cutoff                    ? 
_pdbx_refine.R_factor_obs_4sig_cutoff                    0.1 
_pdbx_refine.free_R_factor_4sig_cutoff                   ? 
_pdbx_refine.free_R_val_test_set_size_perc_4sig_cutoff   ? 
_pdbx_refine.free_R_val_test_set_ct_4sig_cutoff          ? 
_pdbx_refine.number_reflns_obs_4sig_cutoff               1800 
_pdbx_refine.pdbx_refine_id                              'X-RAY DIFFRACTION' 
# 
_struct.entry_id                  1XY2 
_struct.title                     'CRYSTAL STRUCTURE ANALYSIS OF DEAMINO-OXYTOCIN. CONFORMATIONAL FLEXIBILITY AND RECEPTOR BINDING' 
_struct.pdbx_descriptor           '1 BETA-MERCAPTOPROPIONATE-OXYTOCIN (DRY FORM)' 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        1XY2 
_struct_keywords.pdbx_keywords   HORMONE 
_struct_keywords.text            HORMONE 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
# 
_struct_biol.id        1 
_struct_biol.details   ? 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
TURN_P TURN_P1 TA1 TYR A 2 ? ASN A 5 ? TYR A 2 ASN A 5 ? 'TYPE II'  ? 
TURN_P TURN_P2 TA2 CYS A 6 ? GLY A 9 ? CYS A 6 GLY A 9 ? 'TYPE III' ? 
# 
_struct_conf_type.id          TURN_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
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 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
covale1 covale ? A GLY 9 C  ? ? ? 1_555 A NH2 10 N  ? ? A GLY 9 A NH2 10 1_555 ? ? ? ? ? ? ? 1.340 ? 
covale2 covale ? A MPR 1 C1 ? ? ? 1_555 A TYR 2  N  ? ? A MPR 1 A TYR 2  1_555 ? ? ? ? ? ? ? 1.288 ? 
covale3 covale ? A MPR 1 S3 A ? ? 1_555 A CYS 6  SG ? ? A MPR 1 A CYS 6  1_555 ? ? ? ? ? ? ? 1.985 ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
_struct_site.id                   AC1 
_struct_site.details              'BINDING SITE FOR RESIDUE NH2 A 10' 
_struct_site.pdbx_evidence_code   SOFTWARE 
# 
loop_
_struct_site_gen.id 
_struct_site_gen.site_id 
_struct_site_gen.pdbx_num_res 
_struct_site_gen.label_comp_id 
_struct_site_gen.label_asym_id 
_struct_site_gen.label_seq_id 
_struct_site_gen.pdbx_auth_ins_code 
_struct_site_gen.auth_comp_id 
_struct_site_gen.auth_asym_id 
_struct_site_gen.auth_seq_id 
_struct_site_gen.label_atom_id 
_struct_site_gen.label_alt_id 
_struct_site_gen.symmetry 
_struct_site_gen.details 
1 AC1 2 GLY A 9 ? GLY A 9  . . 1_555 ? 
2 AC1 2 HOH B . ? HOH A 13 . . 1_555 ? 
# 
_database_PDB_matrix.entry_id          1XY2 
_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                    1XY2 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.036930 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_atom_sites.fract_transf_matrix[1][3]   0.007890 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.110380 
_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]   0.044500 
_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_footnote.id     1 
_atom_sites_footnote.text   
'THE SG ATOM OF RESIDUE MPR 1 IS DISORDERED. THE TWO POSSIBLE SITES FOR THIS ATOM ARE GIVEN AS ALTERNATE LOCATIONS *A* AND *B*.' 
# 
loop_
_atom_type.symbol 
C 
O 
S 
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.pdbx_formal_charge 
_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  C C1  . MPR A 1 1  ? 11.012 5.337  14.055 1.00 0.08 ? ? ? ? ? ? 1  MPR A C1  1 
ATOM   2  O O   . MPR A 1 1  ? 11.586 4.345  13.604 1.00 0.10 ? ? ? ? ? ? 1  MPR A O   1 
ATOM   3  C C2  . MPR A 1 1  ? 9.700  5.917  13.356 1.00 0.10 ? ? ? ? ? ? 1  MPR A C2  1 
ATOM   4  C C3  A MPR A 1 1  ? 8.566  4.882  13.642 0.55 0.09 ? ? ? ? ? ? 1  MPR A C3  1 
ATOM   5  C C3  B MPR A 1 1  ? 8.683  4.848  12.851 0.55 0.08 ? ? ? ? ? ? 1  MPR A C3  1 
ATOM   6  S S3  A MPR A 1 1  ? 6.999  5.665  14.059 0.55 0.10 ? ? ? ? ? ? 1  MPR A S3  1 
ATOM   7  S S3  B MPR A 1 1  ? 8.168  3.931  14.363 0.55 0.09 ? ? ? ? ? ? 1  MPR A S3  1 
ATOM   8  N N   . TYR A 1 2  ? 11.357 6.060  15.063 1.00 0.07 ? ? ? ? ? ? 2  TYR A N   1 
ATOM   9  C CA  . TYR A 1 2  ? 12.658 5.808  15.732 1.00 0.07 ? ? ? ? ? ? 2  TYR A CA  1 
ATOM   10 C C   . TYR A 1 2  ? 12.360 5.594  17.210 1.00 0.08 ? ? ? ? ? ? 2  TYR A C   1 
ATOM   11 O O   . TYR A 1 2  ? 11.279 5.958  17.671 1.00 0.08 ? ? ? ? ? ? 2  TYR A O   1 
ATOM   12 C CB  . TYR A 1 2  ? 13.560 7.029  15.569 1.00 0.09 ? ? ? ? ? ? 2  TYR A CB  1 
ATOM   13 C CG  . TYR A 1 2  ? 13.782 7.416  14.094 1.00 0.08 ? ? ? ? ? ? 2  TYR A CG  1 
ATOM   14 C CD1 . TYR A 1 2  ? 12.923 8.328  13.528 1.00 0.08 ? ? ? ? ? ? 2  TYR A CD1 1 
ATOM   15 C CD2 . TYR A 1 2  ? 14.750 6.785  13.348 1.00 0.09 ? ? ? ? ? ? 2  TYR A CD2 1 
ATOM   16 C CE1 . TYR A 1 2  ? 13.109 8.705  12.201 1.00 0.06 ? ? ? ? ? ? 2  TYR A CE1 1 
ATOM   17 C CE2 . TYR A 1 2  ? 14.990 7.174  12.040 1.00 0.11 ? ? ? ? ? ? 2  TYR A CE2 1 
ATOM   18 C CZ  . TYR A 1 2  ? 14.145 8.107  11.471 1.00 0.09 ? ? ? ? ? ? 2  TYR A CZ  1 
ATOM   19 O OH  . TYR A 1 2  ? 14.327 8.495  10.173 1.00 0.12 ? ? ? ? ? ? 2  TYR A OH  1 
ATOM   20 N N   . ILE A 1 3  ? 13.344 5.138  17.964 1.00 0.08 ? ? ? ? ? ? 3  ILE A N   1 
ATOM   21 C CA  . ILE A 1 3  ? 13.168 4.863  19.394 1.00 0.09 ? ? ? ? ? ? 3  ILE A CA  1 
ATOM   22 C C   . ILE A 1 3  ? 13.150 6.140  20.230 1.00 0.07 ? ? ? ? ? ? 3  ILE A C   1 
ATOM   23 O O   . ILE A 1 3  ? 13.820 7.140  19.920 1.00 0.10 ? ? ? ? ? ? 3  ILE A O   1 
ATOM   24 C CB  . ILE A 1 3  ? 14.231 3.928  19.903 1.00 0.17 ? ? ? ? ? ? 3  ILE A CB  1 
ATOM   25 C CG1 . ILE A 1 3  ? 13.880 3.260  21.200 1.00 0.24 ? ? ? ? ? ? 3  ILE A CG1 1 
ATOM   26 C CG2 . ILE A 1 3  ? 15.580 4.540  19.790 1.00 0.30 ? ? ? ? ? ? 3  ILE A CG2 1 
ATOM   27 C CD1 . ILE A 1 3  ? 14.640 1.970  21.470 1.00 0.23 ? ? ? ? ? ? 3  ILE A CD1 1 
ATOM   28 N N   . GLN A 1 4  ? 11.789 6.231  20.841 1.00 0.08 ? ? ? ? ? ? 4  GLN A N   1 
ATOM   29 C CA  . GLN A 1 4  ? 11.266 7.399  21.541 1.00 0.08 ? ? ? ? ? ? 4  GLN A CA  1 
ATOM   30 C C   . GLN A 1 4  ? 11.063 8.583  20.631 1.00 0.10 ? ? ? ? ? ? 4  GLN A C   1 
ATOM   31 O O   . GLN A 1 4  ? 10.959 9.715  21.089 1.00 0.11 ? ? ? ? ? ? 4  GLN A O   1 
ATOM   32 C CB  . GLN A 1 4  ? 12.085 7.775  22.769 1.00 0.12 ? ? ? ? ? ? 4  GLN A CB  1 
ATOM   33 C CG  . GLN A 1 4  ? 12.119 6.698  23.862 1.00 0.12 ? ? ? ? ? ? 4  GLN A CG  1 
ATOM   34 C CD  . GLN A 1 4  ? 10.677 6.387  24.282 1.00 0.13 ? ? ? ? ? ? 4  GLN A CD  1 
ATOM   35 O OE1 . GLN A 1 4  ? 10.233 5.134  24.275 1.00 0.18 ? ? ? ? ? ? 4  GLN A OE1 1 
ATOM   36 N NE2 . GLN A 1 4  ? 9.843  7.342  24.577 1.00 0.13 ? ? ? ? ? ? 4  GLN A NE2 1 
ATOM   37 N N   . ASN A 1 5  ? 10.817 8.315  19.349 1.00 0.07 ? ? ? ? ? ? 5  ASN A N   1 
ATOM   38 C CA  . ASN A 1 5  ? 10.355 9.334  18.408 1.00 0.10 ? ? ? ? ? ? 5  ASN A CA  1 
ATOM   39 C C   . ASN A 1 5  ? 9.599  8.657  17.278 1.00 0.08 ? ? ? ? ? ? 5  ASN A C   1 
ATOM   40 O O   . ASN A 1 5  ? 10.032 8.634  16.142 1.00 0.08 ? ? ? ? ? ? 5  ASN A O   1 
ATOM   41 C CB  . ASN A 1 5  ? 11.554 10.088 17.828 1.00 0.09 ? ? ? ? ? ? 5  ASN A CB  1 
ATOM   42 C CG  . ASN A 1 5  ? 11.137 11.217 16.905 1.00 0.14 ? ? ? ? ? ? 5  ASN A CG  1 
ATOM   43 O OD1 . ASN A 1 5  ? 10.040 11.873 17.220 1.00 0.19 ? ? ? ? ? ? 5  ASN A OD1 1 
ATOM   44 N ND2 . ASN A 1 5  ? 11.871 11.471 15.839 1.00 0.13 ? ? ? ? ? ? 5  ASN A ND2 1 
ATOM   45 N N   . CYS A 1 6  ? 8.487  8.033  17.668 1.00 0.08 ? ? ? ? ? ? 6  CYS A N   1 
ATOM   46 C CA  . CYS A 1 6  ? 7.603  7.351  16.731 1.00 0.07 ? ? ? ? ? ? 6  CYS A CA  1 
ATOM   47 C C   . CYS A 1 6  ? 6.194  7.923  16.950 1.00 0.08 ? ? ? ? ? ? 6  CYS A C   1 
ATOM   48 O O   . CYS A 1 6  ? 5.504  7.330  17.773 1.00 0.11 ? ? ? ? ? ? 6  CYS A O   1 
ATOM   49 C CB  . CYS A 1 6  ? 7.596  5.976  17.120 0.55 0.04 ? ? ? ? ? ? 6  CYS A CB  1 
ATOM   50 S SG  . CYS A 1 6  ? 6.479  5.018  15.862 0.55 0.08 ? ? ? ? ? ? 6  CYS A SG  1 
ATOM   51 N N   . PRO A 1 7  ? 5.747  8.909  16.194 1.00 0.07 ? ? ? ? ? ? 7  PRO A N   1 
ATOM   52 C CA  . PRO A 1 7  ? 4.479  9.551  16.567 1.00 0.08 ? ? ? ? ? ? 7  PRO A CA  1 
ATOM   53 C C   . PRO A 1 7  ? 3.300  8.698  16.149 1.00 0.07 ? ? ? ? ? ? 7  PRO A C   1 
ATOM   54 O O   . PRO A 1 7  ? 2.159  9.039  16.428 1.00 0.10 ? ? ? ? ? ? 7  PRO A O   1 
ATOM   55 C CB  . PRO A 1 7  ? 4.546  10.840 15.775 1.00 0.11 ? ? ? ? ? ? 7  PRO A CB  1 
ATOM   56 C CG  . PRO A 1 7  ? 5.510  10.570 14.615 1.00 0.12 ? ? ? ? ? ? 7  PRO A CG  1 
ATOM   57 C CD  . PRO A 1 7  ? 6.564  9.650  15.206 1.00 0.10 ? ? ? ? ? ? 7  PRO A CD  1 
ATOM   58 N N   . LEU A 1 8  ? 3.544  7.624  15.408 1.00 0.07 ? ? ? ? ? ? 8  LEU A N   1 
ATOM   59 C CA  . LEU A 1 8  ? 2.456  6.735  14.991 1.00 0.09 ? ? ? ? ? ? 8  LEU A CA  1 
ATOM   60 C C   . LEU A 1 8  ? 1.973  5.846  16.130 1.00 0.09 ? ? ? ? ? ? 8  LEU A C   1 
ATOM   61 O O   . LEU A 1 8  ? 0.798  5.510  16.207 1.00 0.10 ? ? ? ? ? ? 8  LEU A O   1 
ATOM   62 C CB  . LEU A 1 8  ? 2.952  5.793  13.883 1.00 0.08 ? ? ? ? ? ? 8  LEU A CB  1 
ATOM   63 C CG  . LEU A 1 8  ? 3.306  6.567  12.638 1.00 0.12 ? ? ? ? ? ? 8  LEU A CG  1 
ATOM   64 C CD1 . LEU A 1 8  ? 3.941  5.614  11.620 1.00 0.19 ? ? ? ? ? ? 8  LEU A CD1 1 
ATOM   65 C CD2 . LEU A 1 8  ? 2.157  7.309  11.971 1.00 0.15 ? ? ? ? ? ? 8  LEU A CD2 1 
ATOM   66 N N   . GLY A 1 9  ? 2.859  5.394  16.981 1.00 0.11 ? ? ? ? ? ? 9  GLY A N   1 
ATOM   67 C CA  . GLY A 1 9  ? 2.422  4.621  18.144 1.00 0.13 ? ? ? ? ? ? 9  GLY A CA  1 
ATOM   68 C C   . GLY A 1 9  ? 3.561  3.943  18.832 1.00 0.12 ? ? ? ? ? ? 9  GLY A C   1 
ATOM   69 O O   . GLY A 1 9  ? 4.713  4.145  18.491 1.00 0.13 ? ? ? ? ? ? 9  GLY A O   1 
ATOM   70 N N   . NH2 A 1 10 ? 3.189  3.173  19.864 1.00 0.12 ? ? ? ? ? ? 10 NH2 A N   1 
HETATM 71 O O   . HOH B 2 .  ? 7.192  11.565 18.212 1.00 0.22 ? ? ? ? ? ? 11 HOH A O   1 
HETATM 72 O O   . HOH B 2 .  ? 9.724  10.175 13.602 1.00 0.13 ? ? ? ? ? ? 12 HOH A O   1 
HETATM 73 O O   . HOH B 2 .  ? 11.721 11.538 23.428 1.00 0.24 ? ? ? ? ? ? 13 HOH A O   1 
HETATM 74 O O   . HOH B 2 .  ? 9.925  3.813  20.195 1.00 0.18 ? ? ? ? ? ? 14 HOH A O   1 
HETATM 75 O O   . HOH B 2 .  ? 11.360 2.860  11.020 0.50 0.11 ? ? ? ? ? ? 15 HOH A O   1 
HETATM 76 O O   . HOH B 2 .  ? 9.030  2.325  22.110 0.58 0.32 ? ? ? ? ? ? 16 HOH A O   1 
HETATM 77 O O   . HOH B 2 .  ? 7.187  10.023 20.194 1.00 0.33 ? ? ? ? ? ? 17 HOH A 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[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.U[1][1]_esd 
_atom_site_anisotrop.U[2][2]_esd 
_atom_site_anisotrop.U[3][3]_esd 
_atom_site_anisotrop.U[1][2]_esd 
_atom_site_anisotrop.U[1][3]_esd 
_atom_site_anisotrop.U[2][3]_esd 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
1  C C1  . MPR A 1  0.0733 0.1008 0.0772 0.0217  0.0070  -0.0208 ? ? ? ? ? ? 1  MPR A C1  
2  O O   . MPR A 1  0.1120 0.1095 0.0668 -0.0136 0.0174  -0.0287 ? ? ? ? ? ? 1  MPR A O   
3  C C2  . MPR A 1  0.0984 0.0815 0.1165 0.0150  -0.0094 -0.0359 ? ? ? ? ? ? 1  MPR A C2  
4  C C3  A MPR A 1  0.0949 0.0738 0.0967 -0.0590 0.0064  -0.0465 ? ? ? ? ? ? 1  MPR A C3  
5  C C3  B MPR A 1  0.0830 0.1064 0.0513 0.0065  0.0544  0.0016  ? ? ? ? ? ? 1  MPR A C3  
6  S S3  A MPR A 1  0.0943 0.1118 0.1074 0.0025  0.0202  -0.0247 ? ? ? ? ? ? 1  MPR A S3  
7  S S3  B MPR A 1  0.0942 0.0710 0.1164 0.0120  0.0035  0.0081  ? ? ? ? ? ? 1  MPR A S3  
8  N N   . TYR A 2  0.0777 0.0614 0.0713 0.0070  0.0008  0.0124  ? ? ? ? ? ? 2  TYR A N   
9  C CA  . TYR A 2  0.0876 0.0752 0.0618 0.0011  0.0004  0.0067  ? ? ? ? ? ? 2  TYR A CA  
10 C C   . TYR A 2  0.0653 0.0789 0.0929 -0.0127 -0.0108 -0.0194 ? ? ? ? ? ? 2  TYR A C   
11 O O   . TYR A 2  0.0683 0.0989 0.0715 -0.0157 0.0079  -0.0077 ? ? ? ? ? ? 2  TYR A O   
12 C CB  . TYR A 2  0.0974 0.1080 0.0670 -0.0340 -0.0180 -0.0479 ? ? ? ? ? ? 2  TYR A CB  
13 C CG  . TYR A 2  0.0761 0.1164 0.0490 -0.0093 -0.0164 -0.0197 ? ? ? ? ? ? 2  TYR A CG  
14 C CD1 . TYR A 2  0.0887 0.0801 0.0658 -0.0099 0.0012  -0.0154 ? ? ? ? ? ? 2  TYR A CD1 
15 C CD2 . TYR A 2  0.1006 0.0896 0.0693 0.0127  -0.0453 -0.0013 ? ? ? ? ? ? 2  TYR A CD2 
16 C CE1 . TYR A 2  0.0629 0.0623 0.0630 0.0115  0.0033  0.0085  ? ? ? ? ? ? 2  TYR A CE1 
17 C CE2 . TYR A 2  0.0998 0.0955 0.1328 -0.0132 -0.0246 -0.0269 ? ? ? ? ? ? 2  TYR A CE2 
18 C CZ  . TYR A 2  0.0921 0.0848 0.0940 0.0157  -0.0283 0.0001  ? ? ? ? ? ? 2  TYR A CZ  
19 O OH  . TYR A 2  0.1425 0.1214 0.0856 0.0056  -0.0117 0.0317  ? ? ? ? ? ? 2  TYR A OH  
20 N N   . ILE A 3  0.0951 0.0862 0.0623 0.0197  0.0036  -0.0038 ? ? ? ? ? ? 3  ILE A N   
21 C CA  . ILE A 3  0.0613 0.1040 0.1122 0.0196  0.0233  -0.0334 ? ? ? ? ? ? 3  ILE A CA  
22 C C   . ILE A 3  0.0976 0.0635 0.0585 0.0002  0.0070  -0.0114 ? ? ? ? ? ? 3  ILE A C   
23 O O   . ILE A 3  0.0935 0.1218 0.0980 0.0000  -0.0332 -0.0109 ? ? ? ? ? ? 3  ILE A O   
24 C CB  . ILE A 3  0.1164 0.3085 0.0715 0.0732  -0.0366 0.0009  ? ? ? ? ? ? 3  ILE A CB  
25 C CG1 . ILE A 3  0.2966 0.2997 0.1166 0.0758  0.1090  -0.0761 ? ? ? ? ? ? 3  ILE A CG1 
26 C CG2 . ILE A 3  0.1717 0.4898 0.2361 0.0057  -0.0169 0.0317  ? ? ? ? ? ? 3  ILE A CG2 
27 C CD1 . ILE A 3  0.3045 0.1668 0.2301 0.0141  0.0824  0.0640  ? ? ? ? ? ? 3  ILE A CD1 
28 N N   . GLN A 4  0.0710 0.0733 0.0937 0.0034  -0.0172 -0.0035 ? ? ? ? ? ? 4  GLN A N   
29 C CA  . GLN A 4  0.0911 0.0725 0.0737 0.0100  -0.0433 -0.0105 ? ? ? ? ? ? 4  GLN A CA  
30 C C   . GLN A 4  0.1064 0.1003 0.0924 0.0206  0.0075  0.0140  ? ? ? ? ? ? 4  GLN A C   
31 O O   . GLN A 4  0.1163 0.0979 0.1105 -0.0044 0.0054  0.0052  ? ? ? ? ? ? 4  GLN A O   
32 C CB  . GLN A 4  0.0319 0.1396 0.1736 0.0183  -0.0249 -0.0240 ? ? ? ? ? ? 4  GLN A CB  
33 C CG  . GLN A 4  0.1216 0.1310 0.1144 0.0428  0.0197  0.0700  ? ? ? ? ? ? 4  GLN A CG  
34 C CD  . GLN A 4  0.1761 0.1482 0.0649 0.0282  -0.0049 0.0046  ? ? ? ? ? ? 4  GLN A CD  
35 O OE1 . GLN A 4  0.1558 0.2184 0.1777 0.0465  -0.0397 0.0448  ? ? ? ? ? ? 4  GLN A OE1 
36 N NE2 . GLN A 4  0.1234 0.1624 0.1079 0.0008  0.0472  0.0306  ? ? ? ? ? ? 4  GLN A NE2 
37 N N   . ASN A 5  0.0665 0.0563 0.0924 0.0126  -0.0090 -0.0238 ? ? ? ? ? ? 5  ASN A N   
38 C CA  . ASN A 5  0.1002 0.1038 0.0968 0.0003  -0.0096 0.0048  ? ? ? ? ? ? 5  ASN A CA  
39 C C   . ASN A 5  0.1061 0.0708 0.0665 -0.0030 -0.0088 0.0016  ? ? ? ? ? ? 5  ASN A C   
40 O O   . ASN A 5  0.0787 0.0937 0.0769 0.0187  -0.0173 -0.0189 ? ? ? ? ? ? 5  ASN A O   
41 C CB  . ASN A 5  0.0726 0.0550 0.1289 0.0109  -0.0033 -0.0421 ? ? ? ? ? ? 5  ASN A CB  
42 C CG  . ASN A 5  0.1234 0.0883 0.2051 -0.0565 0.0199  -0.0395 ? ? ? ? ? ? 5  ASN A CG  
43 O OD1 . ASN A 5  0.1536 0.1046 0.3025 0.0741  -0.0343 -0.0748 ? ? ? ? ? ? 5  ASN A OD1 
44 N ND2 . ASN A 5  0.1155 0.1373 0.1507 0.0431  -0.0410 -0.0391 ? ? ? ? ? ? 5  ASN A ND2 
45 N N   . CYS A 6  0.1058 0.0650 0.0578 -0.0009 -0.0112 -0.0072 ? ? ? ? ? ? 6  CYS A N   
46 C CA  . CYS A 6  0.0769 0.0807 0.0435 0.0027  0.0012  -0.0006 ? ? ? ? ? ? 6  CYS A CA  
47 C C   . CYS A 6  0.0730 0.0813 0.0838 0.0373  -0.0240 -0.0271 ? ? ? ? ? ? 6  CYS A C   
48 O O   . CYS A 6  0.0989 0.1415 0.1015 0.0789  -0.0117 -0.0153 ? ? ? ? ? ? 6  CYS A O   
49 C CB  . CYS A 6  0.0485 0.0399 0.0462 -0.0452 -0.0208 -0.0026 ? ? ? ? ? ? 6  CYS A CB  
50 S SG  . CYS A 6  0.0862 0.0789 0.0876 0.0030  -0.0248 0.0070  ? ? ? ? ? ? 6  CYS A SG  
51 N N   . PRO A 7  0.0682 0.0553 0.0858 -0.0014 -0.0235 -0.0078 ? ? ? ? ? ? 7  PRO A N   
52 C CA  . PRO A 7  0.0617 0.0915 0.0820 0.0081  0.0083  -0.0094 ? ? ? ? ? ? 7  PRO A CA  
53 C C   . PRO A 7  0.0477 0.0832 0.0757 0.0087  -0.0028 0.0127  ? ? ? ? ? ? 7  PRO A C   
54 O O   . PRO A 7  0.0825 0.0912 0.1173 -0.0188 -0.0152 0.0264  ? ? ? ? ? ? 7  PRO A O   
55 C CB  . PRO A 7  0.1533 0.0736 0.1153 0.0052  0.0123  -0.0102 ? ? ? ? ? ? 7  PRO A CB  
56 C CG  . PRO A 7  0.1687 0.0720 0.1102 0.0146  -0.0066 -0.0161 ? ? ? ? ? ? 7  PRO A CG  
57 C CD  . PRO A 7  0.1256 0.0761 0.0996 0.0361  -0.0376 -0.0348 ? ? ? ? ? ? 7  PRO A CD  
58 N N   . LEU A 8  0.0548 0.0746 0.0720 0.0041  0.0011  -0.0087 ? ? ? ? ? ? 8  LEU A N   
59 C CA  . LEU A 8  0.0766 0.0868 0.0945 0.0361  -0.0137 0.0023  ? ? ? ? ? ? 8  LEU A CA  
60 C C   . LEU A 8  0.0917 0.1019 0.0631 -0.0018 -0.0282 -0.0223 ? ? ? ? ? ? 8  LEU A C   
61 O O   . LEU A 8  0.0766 0.1443 0.0850 0.0035  -0.0367 -0.0031 ? ? ? ? ? ? 8  LEU A O   
62 C CB  . LEU A 8  0.0811 0.0833 0.0749 -0.0111 -0.0366 -0.0111 ? ? ? ? ? ? 8  LEU A CB  
63 C CG  . LEU A 8  0.1456 0.1329 0.0946 -0.0182 -0.0566 0.0077  ? ? ? ? ? ? 8  LEU A CG  
64 C CD1 . LEU A 8  0.1534 0.2911 0.1270 -0.0340 -0.0641 -0.0202 ? ? ? ? ? ? 8  LEU A CD1 
65 C CD2 . LEU A 8  0.1598 0.1408 0.1546 0.0202  -0.0209 0.0269  ? ? ? ? ? ? 8  LEU A CD2 
66 N N   . GLY A 9  0.1159 0.1252 0.0987 0.0287  -0.0239 -0.0070 ? ? ? ? ? ? 9  GLY A N   
67 C CA  . GLY A 9  0.0835 0.1956 0.1154 0.0450  -0.0144 -0.0299 ? ? ? ? ? ? 9  GLY A CA  
68 C C   . GLY A 9  0.1418 0.1299 0.0884 -0.0082 0.0125  0.0142  ? ? ? ? ? ? 9  GLY A C   
69 O O   . GLY A 9  0.1102 0.1363 0.1329 0.0000  -0.0022 -0.0065 ? ? ? ? ? ? 9  GLY A O   
70 N N   . NH2 A 10 0.0864 0.1125 0.1460 -0.0172 0.0172  -0.0068 ? ? ? ? ? ? 10 NH2 A N   
71 O O   . HOH B .  0.2958 0.1650 0.1959 0.0144  -0.0532 0.0535  ? ? ? ? ? ? 11 HOH A O   
72 O O   . HOH B .  0.1211 0.1428 0.1177 -0.0289 0.0056  -0.0374 ? ? ? ? ? ? 12 HOH A O   
73 O O   . HOH B .  0.2607 0.1927 0.2777 -0.0211 -0.0565 0.0026  ? ? ? ? ? ? 13 HOH A O   
74 O O   . HOH B .  0.1189 0.1611 0.2454 -0.0365 0.0081  -0.0447 ? ? ? ? ? ? 14 HOH A O   
75 O O   . HOH B .  0.1094 0.1084 0.0989 -0.0281 -0.0121 -0.0170 ? ? ? ? ? ? 15 HOH A O   
76 O O   . HOH B .  0.3387 0.3415 0.2751 -0.1023 -0.0334 0.0568  ? ? ? ? ? ? 16 HOH A O   
77 O O   . HOH B .  0.5267 0.2896 0.1802 -0.0217 0.0754  0.0030  ? ? ? ? ? ? 17 HOH A O   
# 
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 
_pdbx_poly_seq_scheme.pdb_ins_code 
_pdbx_poly_seq_scheme.hetero 
A 1 1  MPR 1  1  1  MPR MPR A . n 
A 1 2  TYR 2  2  2  TYR TYR A . n 
A 1 3  ILE 3  3  3  ILE ILE A . n 
A 1 4  GLN 4  4  4  GLN GLN A . n 
A 1 5  ASN 5  5  5  ASN ASN A . n 
A 1 6  CYS 6  6  6  CYS CYS A . n 
A 1 7  PRO 7  7  7  PRO PRO A . n 
A 1 8  LEU 8  8  8  LEU LEU A . n 
A 1 9  GLY 9  9  9  GLY GLY A . n 
A 1 10 NH2 10 10 10 NH2 NH2 A . n 
# 
loop_
_software.name 
_software.classification 
_software.version 
_software.citation_id 
_software.pdbx_ordinal 
SHELX    'model building' . ? 1 
SHELX-76 refinement       . ? 2 
# 
loop_
_pdbx_version.entry_id 
_pdbx_version.revision_date 
_pdbx_version.major_version 
_pdbx_version.minor_version 
_pdbx_version.revision_type 
_pdbx_version.details 
1XY2 2008-03-24 3 2    'Version format compliance' 'compliance with PDB format V.3.15'          
1XY2 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4' 
1XY2 2012-02-29 4 0001 Citation                    ?                                            
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
B 2 HOH 1 11 1 HOH HOH A . 
B 2 HOH 2 12 2 HOH HOH A . 
B 2 HOH 3 13 3 HOH HOH A . 
B 2 HOH 4 14 4 HOH HOH A . 
B 2 HOH 5 15 5 HOH HOH A . 
B 2 HOH 6 16 6 HOH HOH A . 
B 2 HOH 7 17 7 HOH HOH A . 
# 
loop_
_pdbx_validate_rmsd_bond.id 
_pdbx_validate_rmsd_bond.PDB_model_num 
_pdbx_validate_rmsd_bond.auth_atom_id_1 
_pdbx_validate_rmsd_bond.auth_asym_id_1 
_pdbx_validate_rmsd_bond.auth_comp_id_1 
_pdbx_validate_rmsd_bond.auth_seq_id_1 
_pdbx_validate_rmsd_bond.PDB_ins_code_1 
_pdbx_validate_rmsd_bond.label_alt_id_1 
_pdbx_validate_rmsd_bond.auth_atom_id_2 
_pdbx_validate_rmsd_bond.auth_asym_id_2 
_pdbx_validate_rmsd_bond.auth_comp_id_2 
_pdbx_validate_rmsd_bond.auth_seq_id_2 
_pdbx_validate_rmsd_bond.PDB_ins_code_2 
_pdbx_validate_rmsd_bond.label_alt_id_2 
_pdbx_validate_rmsd_bond.bond_deviation 
1 1 C  A ILE 3 ? ? N  A GLN 4 ? ? 0.159  
2 1 CA A CYS 6 ? ? CB A CYS 6 ? ? -0.097 
3 1 CB A CYS 6 ? ? SG A CYS 6 ? ? 0.118  
# 
_pdbx_validate_torsion.id              1 
_pdbx_validate_torsion.PDB_model_num   1 
_pdbx_validate_torsion.auth_comp_id    ASN 
_pdbx_validate_torsion.auth_asym_id    A 
_pdbx_validate_torsion.auth_seq_id     5 
_pdbx_validate_torsion.PDB_ins_code    ? 
_pdbx_validate_torsion.phi             -154.94 
_pdbx_validate_torsion.psi             63.68 
# 
_pdbx_validate_main_chain_plane.id                       1 
_pdbx_validate_main_chain_plane.PDB_model_num            1 
_pdbx_validate_main_chain_plane.auth_comp_id             ILE 
_pdbx_validate_main_chain_plane.auth_asym_id             A 
_pdbx_validate_main_chain_plane.auth_seq_id              3 
_pdbx_validate_main_chain_plane.PDB_ins_code             ? 
_pdbx_validate_main_chain_plane.improper_torsion_angle   15.123 
# 
_pdbx_entity_nonpoly.entity_id   2 
_pdbx_entity_nonpoly.name        water 
_pdbx_entity_nonpoly.comp_id     HOH 
# 
