data_1BDK
# 
_entry.id   1BDK 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.279 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB   1BDK         
WWPDB D_1000171626 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.entry_id                        1BDK 
_pdbx_database_status.recvd_initial_deposition_date   1995-07-28 
_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.pdb_format_compatible           Y 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Sejbal, J.'    1 
'Kotovych, G.'  2 
'Cann, J.R.'    3 
'Stewart, J.M.' 4 
'Gera, L.'      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 
;An NMR, CD, molecular dynamics, and fluorometric study of the conformation of the bradykinin antagonist B-9340 in water and in aqueous micellar solutions.
;
J.Med.Chem.    39  1281 1292 1996 JMCMAR US 0022-2623 0151 ? 8632435 10.1021/jm950485f 
1       
;Combined Approach of NMR and Molecular Dynamics within a Biphasic Membrane Mimetics: Conformation and Orientation of the Bradykinin Antagonist Hoe 140
;
J.Am.Chem.Soc. 116 7532 ?    1994 JACSAT US 0002-7863 0004 ? ?       ?                 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Sejbal, J.'    1  
primary 'Cann, J.R.'    2  
primary 'Stewart, J.M.' 3  
primary 'Gera, L.'      4  
primary 'Kotovych, G.'  5  
1       'Guba, W.'      6  
1       'Haessner, R.'  7  
1       'Breipohl, G.'  8  
1       'Henke, S.'     9  
1       'Knolle, J.'    10 
1       'Santagada, V.' 11 
1       'Kessler, H.'   12 
# 
_cell.entry_id           1BDK 
_cell.length_a           1.000 
_cell.length_b           1.000 
_cell.length_c           1.000 
_cell.angle_alpha        90.00 
_cell.angle_beta         90.00 
_cell.angle_gamma        90.00 
_cell.Z_PDB              1 
_cell.pdbx_unique_axis   ? 
# 
_symmetry.entry_id                         1BDK 
_symmetry.space_group_name_H-M             'P 1' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                1 
# 
_entity.id                         1 
_entity.type                       polymer 
_entity.src_method                 syn 
_entity.pdbx_description           'bradykinin antagonist B-9340' 
_entity.formula_weight             1321.574 
_entity.pdbx_number_of_molecules   1 
_entity.pdbx_ec                    ? 
_entity.pdbx_mutation              ? 
_entity.pdbx_fragment              ? 
_entity.details                    ? 
# 
_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       '(DAR)RP(HYP)G(TIH)S(IGL)(OIC)R' 
_entity_poly.pdbx_seq_one_letter_code_can   RRPPGASGXR 
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  DAR n 
1 2  ARG n 
1 3  PRO n 
1 4  HYP n 
1 5  GLY n 
1 6  TIH n 
1 7  SER n 
1 8  IGL n 
1 9  OIC n 
1 10 ARG n 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    1BDK 
_struct_ref.pdbx_db_accession          1BDK 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_align_begin           ? 
_struct_ref.pdbx_seq_one_letter_code   RRPPGASGXR 
_struct_ref.pdbx_db_isoform            ? 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              1BDK 
_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             1BDK 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  10 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_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 
ARG 'L-peptide linking' y ARGININE                            ?              'C6 H15 N4 O2 1' 175.209 
DAR 'D-peptide linking' . D-ARGININE                          ?              'C6 H15 N4 O2 1' 175.209 
GLY 'peptide linking'   y GLYCINE                             ?              'C2 H5 N O2'     75.067  
HYP 'L-peptide linking' n 4-HYDROXYPROLINE                    HYDROXYPROLINE 'C5 H9 N O3'     131.130 
IGL 'L-peptide linking' n 'ALPHA-AMINO-2-INDANACETIC ACID'    ?              'C11 H13 N O2'   191.226 
OIC 'L-peptide linking' . 'OCTAHYDROINDOLE-2-CARBOXYLIC ACID' ?              'C9 H15 N O2'    169.221 
PRO 'L-peptide linking' y PROLINE                             ?              'C5 H9 N O2'     115.130 
SER 'L-peptide linking' y SERINE                              ?              'C3 H7 N O3'     105.093 
TIH 'L-peptide linking' n 'BETA(2-THIENYL)ALANINE'            ?              'C7 H9 N O2 S'   171.217 
# 
_pdbx_nmr_ensemble.entry_id                                      1BDK 
_pdbx_nmr_ensemble.conformers_calculated_total_number            ? 
_pdbx_nmr_ensemble.conformers_submitted_total_number             1 
_pdbx_nmr_ensemble.conformer_selection_criteria                  ? 
_pdbx_nmr_ensemble.average_constraints_per_residue               ? 
_pdbx_nmr_ensemble.average_constraint_violations_per_residue     ? 
_pdbx_nmr_ensemble.maximum_distance_constraint_violation         ? 
_pdbx_nmr_ensemble.average_distance_constraint_violation         ? 
_pdbx_nmr_ensemble.maximum_upper_distance_constraint_violation   ? 
_pdbx_nmr_ensemble.maximum_lower_distance_constraint_violation   ? 
_pdbx_nmr_ensemble.distance_constraint_violation_method          ? 
_pdbx_nmr_ensemble.maximum_torsion_angle_constraint_violation    ? 
_pdbx_nmr_ensemble.average_torsion_angle_constraint_violation    ? 
_pdbx_nmr_ensemble.torsion_angle_constraint_violation_method     ? 
# 
_pdbx_nmr_software.classification   refinement 
_pdbx_nmr_software.name             BIOGRAF 
_pdbx_nmr_software.version          ? 
_pdbx_nmr_software.authors          'MOLECULAR SIMULATIONS,INC' 
_pdbx_nmr_software.ordinal          1 
# 
_exptl.entry_id          1BDK 
_exptl.method            'SOLUTION NMR' 
_exptl.crystals_number   ? 
# 
_struct.entry_id                  1BDK 
_struct.title                     
;AN NMR, CD, MOLECULAR DYNAMICS, AND FLUOROMETRIC STUDY OF THE CONFORMATION OF THE BRADYKININ ANTAGONIST B-9340 IN WATER AND IN AQUEOUS MICELLAR SOLUTIONS
;
_struct.pdbx_descriptor           B9340 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        1BDK 
_struct_keywords.pdbx_keywords   ANTAGONIST 
_struct_keywords.text            'BRADYKININ ANTAGONIST, ANTAGONIST' 
# 
_struct_asym.id                            A 
_struct_asym.pdbx_blank_PDB_chainid_flag   Y 
_struct_asym.pdbx_modified                 N 
_struct_asym.entity_id                     1 
_struct_asym.details                       ? 
# 
_struct_biol.id        1 
_struct_biol.details   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_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 PRO 3 C ? ? ? 1_555 A HYP 4  N ? ? A PRO 3 A HYP 4  1_555 ? ? ? ? ? ? ? 1.372 ? 
covale2 covale ? ? A HYP 4 C ? ? ? 1_555 A GLY 5  N ? ? A HYP 4 A GLY 5  1_555 ? ? ? ? ? ? ? 1.344 ? 
covale3 covale ? ? A GLY 5 C ? ? ? 1_555 A TIH 6  N ? ? A GLY 5 A TIH 6  1_555 ? ? ? ? ? ? ? 1.353 ? 
covale4 covale ? ? A TIH 6 C ? ? ? 1_555 A SER 7  N ? ? A TIH 6 A SER 7  1_555 ? ? ? ? ? ? ? 1.355 ? 
covale5 covale ? ? A SER 7 C ? ? ? 1_555 A IGL 8  N ? ? A SER 7 A IGL 8  1_555 ? ? ? ? ? ? ? 1.350 ? 
covale6 covale ? ? A IGL 8 C ? ? ? 1_555 A OIC 9  N ? ? A IGL 8 A OIC 9  1_555 ? ? ? ? ? ? ? 1.377 ? 
covale7 covale ? ? A OIC 9 C ? ? ? 1_555 A ARG 10 N ? ? A OIC 9 A ARG 10 1_555 ? ? ? ? ? ? ? 1.358 ? 
covale8 covale ? ? A DAR 1 C ? ? ? 1_555 A ARG 2  N ? ? A DAR 1 A ARG 2  1_555 ? ? ? ? ? ? ? 1.358 ? 
# 
_struct_conn_type.id          covale 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
loop_
_struct_site.id 
_struct_site.pdbx_evidence_code 
_struct_site.pdbx_auth_asym_id 
_struct_site.pdbx_auth_comp_id 
_struct_site.pdbx_auth_seq_id 
_struct_site.pdbx_auth_ins_code 
_struct_site.pdbx_num_residues 
_struct_site.details 
AC1 Software ? ? ? ? 2 'BINDING SITE FOR RESIDUE DAR A 1' 
AC2 Software ? ? ? ? 3 'BINDING SITE FOR RESIDUE OIC A 9' 
# 
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 ARG A 2 ? ARG A 2 . ? 1_555 ? 
2 AC1 2 PRO A 3 ? PRO A 3 . ? 1_555 ? 
3 AC2 3 TIH A 6 ? TIH A 6 . ? 1_555 ? 
4 AC2 3 SER A 7 ? SER A 7 . ? 1_555 ? 
5 AC2 3 IGL A 8 ? IGL A 8 . ? 1_555 ? 
# 
_database_PDB_matrix.entry_id          1BDK 
_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                    1BDK 
_atom_sites.fract_transf_matrix[1][1]   1.000000 
_atom_sites.fract_transf_matrix[1][2]   0.000000 
_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]   1.000000 
_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]   1.000000 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
# 
loop_
_atom_type.symbol 
C 
H 
N 
O 
S 
# 
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.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 
HETATM 1   N N    . DAR A 1 1  ? 2.926  -5.879  -6.718 1.00 0.00 ? 1  DAR A N    1 
HETATM 2   C CA   . DAR A 1 1  ? 1.873  -6.196  -5.715 1.00 0.00 ? 1  DAR A CA   1 
HETATM 3   C CB   . DAR A 1 1  ? 0.674  -6.777  -6.518 1.00 0.00 ? 1  DAR A CB   1 
HETATM 4   C CG   . DAR A 1 1  ? -0.485 -7.382  -5.667 1.00 0.00 ? 1  DAR A CG   1 
HETATM 5   C CD   . DAR A 1 1  ? -0.099 -8.646  -4.858 1.00 0.00 ? 1  DAR A CD   1 
HETATM 6   N NE   . DAR A 1 1  ? -1.289 -9.163  -4.264 1.00 0.00 ? 1  DAR A NE   1 
HETATM 7   C CZ   . DAR A 1 1  ? -1.681 -9.128  -2.986 1.00 0.00 ? 1  DAR A CZ   1 
HETATM 8   N NH1  . DAR A 1 1  ? -1.044 -8.602  -1.946 1.00 0.00 ? 1  DAR A NH1  1 
HETATM 9   N NH2  . DAR A 1 1  ? -2.852 -9.695  -2.783 1.00 0.00 ? 1  DAR A NH2  1 
HETATM 10  C C    . DAR A 1 1  ? 1.538  -4.977  -4.917 1.00 0.00 ? 1  DAR A C    1 
HETATM 11  O O    . DAR A 1 1  ? 1.241  -3.938  -5.559 1.00 0.00 ? 1  DAR A O    1 
HETATM 12  H H1   . DAR A 1 1  ? 2.653  -5.053  -7.264 1.00 0.00 ? 1  DAR A H1   1 
HETATM 13  H H2   . DAR A 1 1  ? 3.813  -5.657  -6.253 1.00 0.00 ? 1  DAR A H2   1 
HETATM 14  H H3   . DAR A 1 1  ? 3.088  -6.637  -7.375 1.00 0.00 ? 1  DAR A H3   1 
HETATM 15  H HA   . DAR A 1 1  ? 2.265  -6.960  -5.035 1.00 0.00 ? 1  DAR A HA   1 
HETATM 16  H HB2  . DAR A 1 1  ? 0.280  -5.971  -7.151 1.00 0.00 ? 1  DAR A HB2  1 
HETATM 17  H HB3  . DAR A 1 1  ? 1.046  -7.555  -7.196 1.00 0.00 ? 1  DAR A HB3  1 
HETATM 18  H HG2  . DAR A 1 1  ? -0.895 -6.636  -4.977 1.00 0.00 ? 1  DAR A HG2  1 
HETATM 19  H HG3  . DAR A 1 1  ? -1.304 -7.655  -6.345 1.00 0.00 ? 1  DAR A HG3  1 
HETATM 20  H HD2  . DAR A 1 1  ? 0.336  -9.407  -5.515 1.00 0.00 ? 1  DAR A HD2  1 
HETATM 21  H HD3  . DAR A 1 1  ? 0.644  -8.416  -4.095 1.00 0.00 ? 1  DAR A HD3  1 
HETATM 22  H HE   . DAR A 1 1  ? -1.948 -9.590  -4.824 1.00 0.00 ? 1  DAR A HE   1 
HETATM 23  H HH11 . DAR A 1 1  ? -0.183 -8.193  -2.046 1.00 0.00 ? 1  DAR A HH11 1 
HETATM 24  H HH12 . DAR A 1 1  ? -1.416 -8.685  -1.063 1.00 0.00 ? 1  DAR A HH12 1 
HETATM 25  H HH21 . DAR A 1 1  ? -3.278 -10.092 -3.546 1.00 0.00 ? 1  DAR A HH21 1 
HETATM 26  H HH22 . DAR A 1 1  ? -3.255 -9.688  -1.910 1.00 0.00 ? 1  DAR A HH22 1 
ATOM   27  N N    . ARG A 1 2  ? 1.613  -4.981  -3.561 1.00 0.00 ? 2  ARG A N    1 
ATOM   28  C CA   . ARG A 1 2  ? 1.546  -3.854  -2.675 1.00 0.00 ? 2  ARG A CA   1 
ATOM   29  C C    . ARG A 1 2  ? 2.576  -4.002  -1.582 1.00 0.00 ? 2  ARG A C    1 
ATOM   30  O O    . ARG A 1 2  ? 2.168  -4.061  -0.392 1.00 0.00 ? 2  ARG A O    1 
ATOM   31  C CB   . ARG A 1 2  ? 0.047  -3.609  -2.276 1.00 0.00 ? 2  ARG A CB   1 
ATOM   32  C CG   . ARG A 1 2  ? -0.853 -4.822  -1.874 1.00 0.00 ? 2  ARG A CG   1 
ATOM   33  C CD   . ARG A 1 2  ? -0.782 -5.271  -0.391 1.00 0.00 ? 2  ARG A CD   1 
ATOM   34  N NE   . ARG A 1 2  ? -1.524 -4.370  0.442  1.00 0.00 ? 2  ARG A NE   1 
ATOM   35  C CZ   . ARG A 1 2  ? -1.072 -3.510  1.360  1.00 0.00 ? 2  ARG A CZ   1 
ATOM   36  N NH1  . ARG A 1 2  ? 0.208  -3.208  1.549  1.00 0.00 ? 2  ARG A NH1  1 
ATOM   37  N NH2  . ARG A 1 2  ? -2.028 -2.891  2.048  1.00 0.00 ? 2  ARG A NH2  1 
ATOM   38  H H    . ARG A 1 2  ? 1.706  -5.830  -3.117 1.00 0.00 ? 2  ARG A H    1 
ATOM   39  H HA   . ARG A 1 2  ? 1.859  -2.949  -3.202 1.00 0.00 ? 2  ARG A HA   1 
ATOM   40  H HB2  . ARG A 1 2  ? 0.001  -2.862  -1.477 1.00 0.00 ? 2  ARG A HB2  1 
ATOM   41  H HB3  . ARG A 1 2  ? -0.420 -3.142  -3.154 1.00 0.00 ? 2  ARG A HB3  1 
ATOM   42  H HG2  . ARG A 1 2  ? -1.900 -4.554  -2.069 1.00 0.00 ? 2  ARG A HG2  1 
ATOM   43  H HG3  . ARG A 1 2  ? -0.630 -5.674  -2.519 1.00 0.00 ? 2  ARG A HG3  1 
ATOM   44  H HD2  . ARG A 1 2  ? -1.273 -6.247  -0.292 1.00 0.00 ? 2  ARG A HD2  1 
ATOM   45  H HD3  . ARG A 1 2  ? 0.249  -5.421  -0.064 1.00 0.00 ? 2  ARG A HD3  1 
ATOM   46  H HE   . ARG A 1 2  ? -2.484 -4.355  0.355  1.00 0.00 ? 2  ARG A HE   1 
ATOM   47  H HH11 . ARG A 1 2  ? 0.849  -3.528  0.905  1.00 0.00 ? 2  ARG A HH11 1 
ATOM   48  H HH12 . ARG A 1 2  ? 0.481  -2.720  2.327  1.00 0.00 ? 2  ARG A HH12 1 
ATOM   49  H HH21 . ARG A 1 2  ? -2.931 -3.197  1.891  1.00 0.00 ? 2  ARG A HH21 1 
ATOM   50  H HH22 . ARG A 1 2  ? -1.828 -2.140  2.613  1.00 0.00 ? 2  ARG A HH22 1 
ATOM   51  N N    . PRO A 1 3  ? 3.933  -4.046  -1.821 1.00 0.00 ? 3  PRO A N    1 
ATOM   52  C CA   . PRO A 1 3  ? 4.939  -4.194  -0.792 1.00 0.00 ? 3  PRO A CA   1 
ATOM   53  C C    . PRO A 1 3  ? 4.693  -3.609  0.565  1.00 0.00 ? 3  PRO A C    1 
ATOM   54  O O    . PRO A 1 3  ? 4.790  -2.358  0.716  1.00 0.00 ? 3  PRO A O    1 
ATOM   55  C CB   . PRO A 1 3  ? 6.183  -3.574  -1.474 1.00 0.00 ? 3  PRO A CB   1 
ATOM   56  C CG   . PRO A 1 3  ? 6.036  -3.998  -2.940 1.00 0.00 ? 3  PRO A CG   1 
ATOM   57  C CD   . PRO A 1 3  ? 4.512  -3.991  -3.139 1.00 0.00 ? 3  PRO A CD   1 
ATOM   58  H HA   . PRO A 1 3  ? 5.122  -5.265  -0.674 1.00 0.00 ? 3  PRO A HA   1 
ATOM   59  H HB2  . PRO A 1 3  ? 6.145  -2.479  -1.411 1.00 0.00 ? 3  PRO A HB2  1 
ATOM   60  H HB3  . PRO A 1 3  ? 7.125  -3.923  -1.041 1.00 0.00 ? 3  PRO A HB3  1 
ATOM   61  H HG2  . PRO A 1 3  ? 6.553  -3.309  -3.617 1.00 0.00 ? 3  PRO A HG2  1 
ATOM   62  H HG3  . PRO A 1 3  ? 6.433  -5.010  -3.098 1.00 0.00 ? 3  PRO A HG3  1 
ATOM   63  H HD2  . PRO A 1 3  ? 4.205  -3.081  -3.670 1.00 0.00 ? 3  PRO A HD2  1 
ATOM   64  H HD3  . PRO A 1 3  ? 4.220  -4.866  -3.727 1.00 0.00 ? 3  PRO A HD3  1 
HETATM 65  N N    . HYP A 1 4  ? 4.359  -4.336  1.679  1.00 0.00 ? 4  HYP A N    1 
HETATM 66  C CA   . HYP A 1 4  ? 4.388  -3.732  2.988  1.00 0.00 ? 4  HYP A CA   1 
HETATM 67  C C    . HYP A 1 4  ? 5.761  -3.257  3.333  1.00 0.00 ? 4  HYP A C    1 
HETATM 68  O O    . HYP A 1 4  ? 6.756  -3.988  3.146  1.00 0.00 ? 4  HYP A O    1 
HETATM 69  C CB   . HYP A 1 4  ? 3.819  -4.812  3.923  1.00 0.00 ? 4  HYP A CB   1 
HETATM 70  C CG   . HYP A 1 4  ? 3.107  -5.796  2.990  1.00 0.00 ? 4  HYP A CG   1 
HETATM 71  C CD   . HYP A 1 4  ? 3.975  -5.723  1.724  1.00 0.00 ? 4  HYP A CD   1 
HETATM 72  O OD1  . HYP A 1 4  ? 1.791  -5.330  2.690  1.00 0.00 ? 4  HYP A OD1  1 
HETATM 73  H HA   . HYP A 1 4  ? 3.697  -2.881  2.992  1.00 0.00 ? 4  HYP A HA   1 
HETATM 74  H HB2  . HYP A 1 4  ? 3.133  -4.394  4.666  1.00 0.00 ? 4  HYP A HB2  1 
HETATM 75  H HB3  . HYP A 1 4  ? 4.637  -5.327  4.430  1.00 0.00 ? 4  HYP A HB3  1 
HETATM 76  H HG   . HYP A 1 4  ? 3.063  -6.800  3.436  1.00 0.00 ? 4  HYP A HG   1 
HETATM 77  H HD22 . HYP A 1 4  ? 3.397  -6.069  0.858  1.00 0.00 ? 4  HYP A HD22 1 
HETATM 78  H HD23 . HYP A 1 4  ? 4.868  -6.348  1.839  1.00 0.00 ? 4  HYP A HD23 1 
HETATM 79  H HD1  . HYP A 1 4  ? 1.888  -4.716  1.919  1.00 0.00 ? 4  HYP A HD1  1 
ATOM   80  N N    . GLY A 1 5  ? 5.929  -1.999  3.775  1.00 0.00 ? 5  GLY A N    1 
ATOM   81  C CA   . GLY A 1 5  ? 7.120  -1.195  3.714  1.00 0.00 ? 5  GLY A CA   1 
ATOM   82  C C    . GLY A 1 5  ? 6.683  0.175   3.392  1.00 0.00 ? 5  GLY A C    1 
ATOM   83  O O    . GLY A 1 5  ? 7.125  1.110   4.091  1.00 0.00 ? 5  GLY A O    1 
ATOM   84  H H    . GLY A 1 5  ? 5.125  -1.581  4.094  1.00 0.00 ? 5  GLY A H    1 
ATOM   85  H HA2  . GLY A 1 5  ? 7.632  -1.217  4.679  1.00 0.00 ? 5  GLY A HA2  1 
ATOM   86  H HA3  . GLY A 1 5  ? 7.826  -1.516  2.946  1.00 0.00 ? 5  GLY A HA3  1 
HETATM 87  N N    . TIH A 1 6  ? 5.732  0.320   2.441  1.00 0.00 ? 6  TIH A N    1 
HETATM 88  C CA   . TIH A 1 6  ? 4.729  1.337   2.341  1.00 0.00 ? 6  TIH A CA   1 
HETATM 89  C C    . TIH A 1 6  ? 4.012  1.176   1.051  1.00 0.00 ? 6  TIH A C    1 
HETATM 90  O O    . TIH A 1 6  ? 4.630  1.277   -0.035 1.00 0.00 ? 6  TIH A O    1 
HETATM 91  C CB   . TIH A 1 6  ? 4.955  2.816   2.817  1.00 0.00 ? 6  TIH A CB   1 
HETATM 92  C CG   . TIH A 1 6  ? 5.589  3.866   1.985  1.00 0.00 ? 6  TIH A CG   1 
HETATM 93  C CD   . TIH A 1 6  ? 5.475  5.211   2.355  1.00 0.00 ? 6  TIH A CD   1 
HETATM 94  C CE1  . TIH A 1 6  ? 6.045  6.083   1.444  1.00 0.00 ? 6  TIH A CE1  1 
HETATM 95  C CE2  . TIH A 1 6  ? 6.618  5.394   0.386  1.00 0.00 ? 6  TIH A CE2  1 
HETATM 96  S SD   . TIH A 1 6  ? 6.520  3.665   0.527  1.00 0.00 ? 6  TIH A SD   1 
HETATM 97  H H    . TIH A 1 6  ? 5.570  -0.468  1.889  1.00 0.00 ? 6  TIH A H    1 
HETATM 98  H HA   . TIH A 1 6  ? 4.032  0.981   3.099  1.00 0.00 ? 6  TIH A HA   1 
HETATM 99  H HB2  . TIH A 1 6  ? 3.960  3.205   3.031  1.00 0.00 ? 6  TIH A HB2  1 
HETATM 100 H HB3  . TIH A 1 6  ? 5.463  2.818   3.780  1.00 0.00 ? 6  TIH A HB3  1 
HETATM 101 H HD   . TIH A 1 6  ? 4.996  5.529   3.202  1.00 0.00 ? 6  TIH A HD   1 
HETATM 102 H HE1  . TIH A 1 6  ? 6.034  7.104   1.539  1.00 0.00 ? 6  TIH A HE1  1 
HETATM 103 H HE2  . TIH A 1 6  ? 7.059  5.868   -0.402 1.00 0.00 ? 6  TIH A HE2  1 
ATOM   104 N N    . SER A 1 7  ? 2.678  0.937   1.075  1.00 0.00 ? 7  SER A N    1 
ATOM   105 C CA   . SER A 1 7  ? 1.778  1.005   -0.048 1.00 0.00 ? 7  SER A CA   1 
ATOM   106 C C    . SER A 1 7  ? 1.010  2.286   0.057  1.00 0.00 ? 7  SER A C    1 
ATOM   107 O O    . SER A 1 7  ? -0.212 2.405   -0.202 1.00 0.00 ? 7  SER A O    1 
ATOM   108 C CB   . SER A 1 7  ? 0.918  -0.281  -0.008 1.00 0.00 ? 7  SER A CB   1 
ATOM   109 O OG   . SER A 1 7  ? 0.056  -0.277  -1.142 1.00 0.00 ? 7  SER A OG   1 
ATOM   110 H H    . SER A 1 7  ? 2.281  0.845   1.954  1.00 0.00 ? 7  SER A H    1 
ATOM   111 H HA   . SER A 1 7  ? 2.309  1.034   -1.006 1.00 0.00 ? 7  SER A HA   1 
ATOM   112 H HB2  . SER A 1 7  ? 1.557  -1.172  -0.045 1.00 0.00 ? 7  SER A HB2  1 
ATOM   113 H HB3  . SER A 1 7  ? 0.329  -0.323  0.919  1.00 0.00 ? 7  SER A HB3  1 
ATOM   114 H HG   . SER A 1 7  ? -0.353 0.612   -1.071 1.00 0.00 ? 7  SER A HG   1 
HETATM 115 N N    . IGL A 1 8  ? 1.695  3.367   0.487  1.00 0.00 ? 8  IGL A N    1 
HETATM 116 C CA   . IGL A 1 8  ? 1.161  4.555   1.122  1.00 0.00 ? 8  IGL A CA   1 
HETATM 117 C C    . IGL A 1 8  ? 0.929  4.291   2.595  1.00 0.00 ? 8  IGL A C    1 
HETATM 118 O O    . IGL A 1 8  ? 1.493  3.291   3.098  1.00 0.00 ? 8  IGL A O    1 
HETATM 119 C CB   . IGL A 1 8  ? 2.219  5.662   0.743  1.00 0.00 ? 8  IGL A CB   1 
HETATM 120 C CG1  . IGL A 1 8  ? 1.970  6.239   -0.681 1.00 0.00 ? 8  IGL A CG1  1 
HETATM 121 C CG2  . IGL A 1 8  ? 2.261  6.930   1.633  1.00 0.00 ? 8  IGL A CG2  1 
HETATM 122 C CD1  . IGL A 1 8  ? 1.282  7.505   -0.417 1.00 0.00 ? 8  IGL A CD1  1 
HETATM 123 C CE1  . IGL A 1 8  ? 0.547  8.304   -1.311 1.00 0.00 ? 8  IGL A CE1  1 
HETATM 124 C CH1  . IGL A 1 8  ? 0.023  9.537   -0.862 1.00 0.00 ? 8  IGL A CH1  1 
HETATM 125 C CH2  . IGL A 1 8  ? 0.233  9.955   0.469  1.00 0.00 ? 8  IGL A CH2  1 
HETATM 126 C CE2  . IGL A 1 8  ? 0.976  9.149   1.360  1.00 0.00 ? 8  IGL A CE2  1 
HETATM 127 C CD2  . IGL A 1 8  ? 1.478  7.917   0.898  1.00 0.00 ? 8  IGL A CD2  1 
HETATM 128 H H    . IGL A 1 8  ? 2.664  3.267   0.492  1.00 0.00 ? 8  IGL A H    1 
HETATM 129 H HA   . IGL A 1 8  ? 0.184  4.809   0.694  1.00 0.00 ? 8  IGL A HA   1 
HETATM 130 H HB   . IGL A 1 8  ? 3.222  5.214   0.775  1.00 0.00 ? 8  IGL A HB   1 
HETATM 131 H HG12 . IGL A 1 8  ? 1.369  5.575   -1.304 1.00 0.00 ? 8  IGL A HG12 1 
HETATM 132 H HG13 . IGL A 1 8  ? 2.918  6.450   -1.194 1.00 0.00 ? 8  IGL A HG13 1 
HETATM 133 H HG22 . IGL A 1 8  ? 3.277  7.322   1.729  1.00 0.00 ? 8  IGL A HG22 1 
HETATM 134 H HG23 . IGL A 1 8  ? 1.874  6.749   2.627  1.00 0.00 ? 8  IGL A HG23 1 
HETATM 135 H HE1  . IGL A 1 8  ? 0.423  8.004   -2.280 1.00 0.00 ? 8  IGL A HE1  1 
HETATM 136 H HH1  . IGL A 1 8  ? -0.495 10.143  -1.507 1.00 0.00 ? 8  IGL A HH1  1 
HETATM 137 H HH2  . IGL A 1 8  ? -0.149 10.850  0.783  1.00 0.00 ? 8  IGL A HH2  1 
HETATM 138 H HE2  . IGL A 1 8  ? 1.155  9.452   2.322  1.00 0.00 ? 8  IGL A HE2  1 
HETATM 139 N N    . OIC A 1 9  ? 0.068  4.952   3.443  1.00 0.00 ? 9  OIC A N    1 
HETATM 140 C CA   . OIC A 1 9  ? -0.036 4.622   4.852  1.00 0.00 ? 9  OIC A CA   1 
HETATM 141 C C    . OIC A 1 9  ? -1.116 3.626   5.135  1.00 0.00 ? 9  OIC A C    1 
HETATM 142 O O    . OIC A 1 9  ? -2.066 3.924   5.892  1.00 0.00 ? 9  OIC A O    1 
HETATM 143 C CB   . OIC A 1 9  ? -0.192 6.037   5.474  1.00 0.00 ? 9  OIC A CB   1 
HETATM 144 C CG   . OIC A 1 9  ? -0.776 6.953   4.371  1.00 0.00 ? 9  OIC A CG   1 
HETATM 145 C CD   . OIC A 1 9  ? -0.792 6.056   3.098  1.00 0.00 ? 9  OIC A CD   1 
HETATM 146 C C4   . OIC A 1 9  ? -2.152 7.609   4.723  1.00 0.00 ? 9  OIC A C4   1 
HETATM 147 C C5   . OIC A 1 9  ? -2.849 8.060   3.407  1.00 0.00 ? 9  OIC A C5   1 
HETATM 148 C C6   . OIC A 1 9  ? -3.180 6.852   2.475  1.00 0.00 ? 9  OIC A C6   1 
HETATM 149 C C7   . OIC A 1 9  ? -2.229 5.637   2.686  1.00 0.00 ? 9  OIC A C7   1 
HETATM 150 H HA   . OIC A 1 9  ? 0.882  4.170   5.244  1.00 0.00 ? 9  OIC A HA   1 
HETATM 151 H HB2  . OIC A 1 9  ? 0.799  6.401   5.756  1.00 0.00 ? 9  OIC A HB2  1 
HETATM 152 H HB3  . OIC A 1 9  ? -0.803 6.010   6.378  1.00 0.00 ? 9  OIC A HB3  1 
HETATM 153 H HG   . OIC A 1 9  ? -0.065 7.772   4.204  1.00 0.00 ? 9  OIC A HG   1 
HETATM 154 H HD   . OIC A 1 9  ? -0.410 6.630   2.257  1.00 0.00 ? 9  OIC A HD   1 
HETATM 155 H H41  . OIC A 1 9  ? -2.000 8.466   5.398  1.00 0.00 ? 9  OIC A H41  1 
HETATM 156 H H42  . OIC A 1 9  ? -2.803 6.891   5.241  1.00 0.00 ? 9  OIC A H42  1 
HETATM 157 H H51  . OIC A 1 9  ? -2.199 8.772   2.881  1.00 0.00 ? 9  OIC A H51  1 
HETATM 158 H H52  . OIC A 1 9  ? -3.774 8.596   3.639  1.00 0.00 ? 9  OIC A H52  1 
HETATM 159 H H61  . OIC A 1 9  ? -3.150 7.170   1.427  1.00 0.00 ? 9  OIC A H61  1 
HETATM 160 H H62  . OIC A 1 9  ? -4.212 6.520   2.661  1.00 0.00 ? 9  OIC A H62  1 
HETATM 161 H H71  . OIC A 1 9  ? -2.660 5.009   3.464  1.00 0.00 ? 9  OIC A H71  1 
HETATM 162 H H72  . OIC A 1 9  ? -2.174 5.050   1.775  1.00 0.00 ? 9  OIC A H72  1 
ATOM   163 N N    . ARG A 1 10 ? -1.107 2.393   4.565  1.00 0.00 ? 10 ARG A N    1 
ATOM   164 C CA   . ARG A 1 10 ? -2.219 1.449   4.597  1.00 0.00 ? 10 ARG A CA   1 
ATOM   165 C C    . ARG A 1 10 ? -1.884 0.001   4.440  1.00 0.00 ? 10 ARG A C    1 
ATOM   166 O O    . ARG A 1 10 ? -2.285 -0.845  5.274  1.00 0.00 ? 10 ARG A O    1 
ATOM   167 C CB   . ARG A 1 10 ? -3.269 1.894   3.535  1.00 0.00 ? 10 ARG A CB   1 
ATOM   168 C CG   . ARG A 1 10 ? -2.715 1.949   2.080  1.00 0.00 ? 10 ARG A CG   1 
ATOM   169 C CD   . ARG A 1 10 ? -3.702 2.643   1.115  1.00 0.00 ? 10 ARG A CD   1 
ATOM   170 N NE   . ARG A 1 10 ? -2.963 3.240   0.045  1.00 0.00 ? 10 ARG A NE   1 
ATOM   171 C CZ   . ARG A 1 10 ? -3.448 4.213   -0.738 1.00 0.00 ? 10 ARG A CZ   1 
ATOM   172 N NH1  . ARG A 1 10 ? -4.676 4.710   -0.660 1.00 0.00 ? 10 ARG A NH1  1 
ATOM   173 N NH2  . ARG A 1 10 ? -2.639 4.709   -1.652 1.00 0.00 ? 10 ARG A NH2  1 
ATOM   174 O OXT  . ARG A 1 10 ? -1.298 -0.445  3.424  1.00 0.00 ? 10 ARG A OXT  1 
ATOM   175 H H    . ARG A 1 10 ? -0.304 2.182   4.060  1.00 0.00 ? 10 ARG A H    1 
ATOM   176 H HA   . ARG A 1 10 ? -2.709 1.509   5.579  1.00 0.00 ? 10 ARG A HA   1 
ATOM   177 H HB2  . ARG A 1 10 ? -4.133 1.221   3.554  1.00 0.00 ? 10 ARG A HB2  1 
ATOM   178 H HB3  . ARG A 1 10 ? -3.648 2.876   3.835  1.00 0.00 ? 10 ARG A HB3  1 
ATOM   179 H HG2  . ARG A 1 10 ? -1.757 2.481   2.072  1.00 0.00 ? 10 ARG A HG2  1 
ATOM   180 H HG3  . ARG A 1 10 ? -2.518 0.936   1.709  1.00 0.00 ? 10 ARG A HG3  1 
ATOM   181 H HD2  . ARG A 1 10 ? -4.434 1.923   0.726  1.00 0.00 ? 10 ARG A HD2  1 
ATOM   182 H HD3  . ARG A 1 10 ? -4.266 3.412   1.656  1.00 0.00 ? 10 ARG A HD3  1 
ATOM   183 H HE   . ARG A 1 10 ? -2.058 2.930   -0.115 1.00 0.00 ? 10 ARG A HE   1 
ATOM   184 H HH11 . ARG A 1 10 ? -5.312 4.403   -0.007 1.00 0.00 ? 10 ARG A HH11 1 
ATOM   185 H HH12 . ARG A 1 10 ? -4.957 5.310   -1.356 1.00 0.00 ? 10 ARG A HH12 1 
ATOM   186 H HH21 . ARG A 1 10 ? -1.774 4.306   -1.787 1.00 0.00 ? 10 ARG A HH21 1 
ATOM   187 H HH22 . ARG A 1 10 ? -2.916 5.480   -2.152 1.00 0.00 ? 10 ARG A HH22 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 
_pdbx_poly_seq_scheme.pdb_ins_code 
_pdbx_poly_seq_scheme.hetero 
A 1 1  DAR 1  1  1  DAR DAR A . n 
A 1 2  ARG 2  2  2  ARG ARG A . n 
A 1 3  PRO 3  3  3  PRO PRO A . n 
A 1 4  HYP 4  4  4  HYP HYP A . n 
A 1 5  GLY 5  5  5  GLY GLY A . n 
A 1 6  TIH 6  6  6  TIH TIH A . n 
A 1 7  SER 7  7  7  SER SER A . n 
A 1 8  IGL 8  8  8  IGL IGL A . n 
A 1 9  OIC 9  9  9  OIC OIC A . n 
A 1 10 ARG 10 10 10 ARG ARG A . n 
# 
loop_
_pdbx_struct_mod_residue.id 
_pdbx_struct_mod_residue.label_asym_id 
_pdbx_struct_mod_residue.label_comp_id 
_pdbx_struct_mod_residue.label_seq_id 
_pdbx_struct_mod_residue.auth_asym_id 
_pdbx_struct_mod_residue.auth_comp_id 
_pdbx_struct_mod_residue.auth_seq_id 
_pdbx_struct_mod_residue.PDB_ins_code 
_pdbx_struct_mod_residue.parent_comp_id 
_pdbx_struct_mod_residue.details 
1 A HYP 4 A HYP 4 ? PRO 4-HYDROXYPROLINE                 
2 A TIH 6 A TIH 6 ? ALA 'BETA(2-THIENYL)ALANINE'         
3 A IGL 8 A IGL 8 ? GLY 'ALPHA-AMINO-2-INDANACETIC ACID' 
# 
_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 
# 
_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_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
1 'Structure model' 1 0 1995-12-07 
2 'Structure model' 1 1 2008-03-24 
3 'Structure model' 1 2 2011-07-13 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
# 
loop_
_pdbx_audit_revision_group.ordinal 
_pdbx_audit_revision_group.revision_ordinal 
_pdbx_audit_revision_group.data_content_type 
_pdbx_audit_revision_group.group 
1 2 'Structure model' 'Version format compliance' 
2 3 'Structure model' 'Atomic model'              
3 3 'Structure model' 'Database references'       
4 3 'Structure model' 'Derived calculations'      
5 3 'Structure model' 'Non-polymer description'   
6 3 'Structure model' 'Structure summary'         
7 3 'Structure model' 'Version format compliance' 
# 
loop_
_pdbx_validate_rmsd_angle.id 
_pdbx_validate_rmsd_angle.PDB_model_num 
_pdbx_validate_rmsd_angle.auth_atom_id_1 
_pdbx_validate_rmsd_angle.auth_asym_id_1 
_pdbx_validate_rmsd_angle.auth_comp_id_1 
_pdbx_validate_rmsd_angle.auth_seq_id_1 
_pdbx_validate_rmsd_angle.PDB_ins_code_1 
_pdbx_validate_rmsd_angle.label_alt_id_1 
_pdbx_validate_rmsd_angle.auth_atom_id_2 
_pdbx_validate_rmsd_angle.auth_asym_id_2 
_pdbx_validate_rmsd_angle.auth_comp_id_2 
_pdbx_validate_rmsd_angle.auth_seq_id_2 
_pdbx_validate_rmsd_angle.PDB_ins_code_2 
_pdbx_validate_rmsd_angle.label_alt_id_2 
_pdbx_validate_rmsd_angle.auth_atom_id_3 
_pdbx_validate_rmsd_angle.auth_asym_id_3 
_pdbx_validate_rmsd_angle.auth_comp_id_3 
_pdbx_validate_rmsd_angle.auth_seq_id_3 
_pdbx_validate_rmsd_angle.PDB_ins_code_3 
_pdbx_validate_rmsd_angle.label_alt_id_3 
_pdbx_validate_rmsd_angle.angle_value 
_pdbx_validate_rmsd_angle.angle_target_value 
_pdbx_validate_rmsd_angle.angle_deviation 
_pdbx_validate_rmsd_angle.angle_standard_deviation 
_pdbx_validate_rmsd_angle.linker_flag 
1 1 NE A DAR 1  ? ? CZ A DAR 1  ? ? NH1 A DAR 1  ? ? 128.18 120.30 7.88  0.50 N 
2 1 NE A DAR 1  ? ? CZ A DAR 1  ? ? NH2 A DAR 1  ? ? 113.38 120.30 -6.92 0.50 N 
3 1 NE A ARG 2  ? ? CZ A ARG 2  ? ? NH1 A ARG 2  ? ? 124.73 120.30 4.43  0.50 N 
4 1 NE A ARG 2  ? ? CZ A ARG 2  ? ? NH2 A ARG 2  ? ? 114.30 120.30 -6.00 0.50 N 
5 1 NE A ARG 10 ? ? CZ A ARG 10 ? ? NH1 A ARG 10 ? ? 124.93 120.30 4.63  0.50 N 
6 1 NE A ARG 10 ? ? CZ A ARG 10 ? ? NH2 A ARG 10 ? ? 117.16 120.30 -3.14 0.50 N 
# 
loop_
_pdbx_validate_torsion.id 
_pdbx_validate_torsion.PDB_model_num 
_pdbx_validate_torsion.auth_comp_id 
_pdbx_validate_torsion.auth_asym_id 
_pdbx_validate_torsion.auth_seq_id 
_pdbx_validate_torsion.PDB_ins_code 
_pdbx_validate_torsion.label_alt_id 
_pdbx_validate_torsion.phi 
_pdbx_validate_torsion.psi 
1 1 PRO A 3 ? ? -32.35 104.86  
2 1 TIH A 6 ? ? 173.60 119.46  
3 1 IGL A 8 ? ? 81.17  -157.12 
4 1 OIC A 9 ? ? -93.07 59.25   
# 
_pdbx_validate_peptide_omega.id               1 
_pdbx_validate_peptide_omega.PDB_model_num    1 
_pdbx_validate_peptide_omega.auth_comp_id_1   GLY 
_pdbx_validate_peptide_omega.auth_asym_id_1   A 
_pdbx_validate_peptide_omega.auth_seq_id_1    5 
_pdbx_validate_peptide_omega.PDB_ins_code_1   ? 
_pdbx_validate_peptide_omega.label_alt_id_1   ? 
_pdbx_validate_peptide_omega.auth_comp_id_2   TIH 
_pdbx_validate_peptide_omega.auth_asym_id_2   A 
_pdbx_validate_peptide_omega.auth_seq_id_2    6 
_pdbx_validate_peptide_omega.PDB_ins_code_2   ? 
_pdbx_validate_peptide_omega.label_alt_id_2   ? 
_pdbx_validate_peptide_omega.omega            149.02 
# 
