data_1S9Z
# 
_entry.id   1S9Z 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.007 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB  1S9Z       
RCSB RCSB021552 
# 
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 2004-04-06 2004-02-06 ? 1S9Z 0 
2 2009-02-24 ?          ? 1S9Z 1 
3 2011-07-13 ?          ? 1S9Z 1 
# 
loop_
_database_PDB_rev_record.rev_num 
_database_PDB_rev_record.type 
_database_PDB_rev_record.details 
2 VERSN ? 
3 VERSN ? 
# 
_pdbx_database_status.status_code      REL 
_pdbx_database_status.entry_id         1S9Z 
_pdbx_database_status.deposit_site     RCSB 
_pdbx_database_status.process_site     RCSB 
_pdbx_database_status.status_code_sf   REL 
_pdbx_database_status.SG_entry         . 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Kammerer, R.A.'        1  
'Kostrewa, D.'          2  
'Zurdo, J.'             3  
'Detken, A.'            4  
'Garcia-Echeverria, C.' 5  
'Green, J.D.'           6  
'Muller, S.A.'          7  
'Meier, B.H.'           8  
'Winkler, F.K.'         9  
'Dobson, C.M.'          10 
'Steinmetz, M.O.'       11 
# 
_citation.id                        primary 
_citation.title                     'Exploring amyloid formation by a de novo design' 
_citation.journal_abbrev            Proc.Natl.Acad.Sci.USA 
_citation.journal_volume            101 
_citation.page_first                4435 
_citation.page_last                 4440 
_citation.year                      2004 
_citation.journal_id_ASTM           PNASA6 
_citation.country                   US 
_citation.journal_id_ISSN           0027-8424 
_citation.journal_id_CSD            0040 
_citation.book_publisher            ? 
_citation.pdbx_database_id_PubMed   15070736 
_citation.pdbx_database_id_DOI      10.1073/pnas.0306786101 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Kammerer, R.A.'  1 
primary 'Kostrewa, D.'    2 
primary 'Zurdo, J.'       3 
primary 'Detken, A.'      4 
primary 'Green, J.D.'     5 
primary 'Meier, B.H.'     6 
primary 'Winkler, F.K.'   7 
primary 'Dobson, C.M.'    8 
primary 'Steinmetz, M.O.' 9 
# 
_cell.entry_id           1S9Z 
_cell.length_a           22.274 
_cell.length_b           22.274 
_cell.length_c           52.547 
_cell.angle_alpha        90.00 
_cell.angle_beta         90.00 
_cell.angle_gamma        120.00 
_cell.Z_PDB              6 
_cell.pdbx_unique_axis   ? 
# 
_symmetry.entry_id                         1S9Z 
_symmetry.space_group_name_H-M             'P 63' 
_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 'SYNTHETIC COILED-COIL PEPTIDE' 2083.456 1 ? 
2 non-polymer syn 'SODIUM ION'                    22.990   1 ? 
3 non-polymer syn 'ZINC ION'                      65.380   1 ? 
4 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       '(ACE)SIRELEARIRELELRIG' 
_entity_poly.pdbx_seq_one_letter_code_can   XSIRELEARIRELELRIG 
_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  ACE n 
1 2  SER n 
1 3  ILE n 
1 4  ARG n 
1 5  GLU n 
1 6  LEU n 
1 7  GLU n 
1 8  ALA n 
1 9  ARG n 
1 10 ILE n 
1 11 ARG n 
1 12 GLU n 
1 13 LEU n 
1 14 GLU n 
1 15 LEU n 
1 16 ARG n 
1 17 ILE n 
1 18 GLY n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.organism_scientific    ? 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       ? 
_pdbx_entity_src_syn.details                'DE NOVO DESIGN' 
# 
_struct_ref.id                  1 
_struct_ref.entity_id           1 
_struct_ref.db_name             PDB 
_struct_ref.db_code             1S9Z 
_struct_ref.pdbx_db_accession   1S9Z 
_struct_ref.biol_id             . 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              1S9Z 
_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                 18 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             1S9Z 
_struct_ref_seq.db_align_beg                  1 
_struct_ref_seq.db_align_end                  18 
_struct_ref_seq.pdbx_auth_seq_align_beg       1 
_struct_ref_seq.pdbx_auth_seq_align_end       18 
# 
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 
ACE NON-POLYMER         . 'ACETYL GROUP'  ? 'C2 H4 O'        44.053  
SER 'L-peptide linking' y SERINE          ? 'C3 H7 N O3'     105.093 
ILE 'L-peptide linking' y ISOLEUCINE      ? 'C6 H13 N O2'    131.174 
ARG 'L-peptide linking' y ARGININE        ? 'C6 H15 N4 O2 1' 175.210 
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4'     147.130 
LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'    131.174 
ALA 'L-peptide linking' y ALANINE         ? 'C3 H7 N O2'     89.094  
NA  NON-POLYMER         . 'SODIUM ION'    ? 'NA 1'           22.990  
ZN  NON-POLYMER         . 'ZINC ION'      ? 'ZN 2'           65.380  
HOH NON-POLYMER         . WATER           ? 'H2 O'           18.015  
GLY 'PEPTIDE LINKING'   y GLYCINE         ? 'C2 H5 N O2'     75.067  
# 
_exptl.entry_id          1S9Z 
_exptl.method            'X-RAY DIFFRACTION' 
_exptl.crystals_number   1 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_percent_sol   33.59 
_exptl_crystal.description           ? 
_exptl_crystal.density_Matthews      1.87 
# 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, HANGING DROP' 
_exptl_crystal_grow.temp            277 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.pH              6.5 
_exptl_crystal_grow.pdbx_details    
'SODIUM CACODYLATE, ZINC ACETATE, PEG 8000, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K' 
_exptl_crystal_grow.pdbx_pH_range   . 
# 
_diffrn.id                     1 
_diffrn.ambient_temp           298 
_diffrn.ambient_temp_details   ? 
_diffrn.crystal_id             1 
# 
_diffrn_detector.diffrn_id              1 
_diffrn_detector.detector               'IMAGE PLATE' 
_diffrn_detector.type                   MARRESEARCH 
_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                    'OSMIC MIRRORS' 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   1.54178 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.diffrn_id                   1 
_diffrn_source.source                      'ROTATING ANODE' 
_diffrn_source.type                        'ENRAF-NONIUS FR591' 
_diffrn_source.pdbx_synchrotron_site       ? 
_diffrn_source.pdbx_synchrotron_beamline   ? 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_wavelength_list        1.54178 
# 
_reflns.entry_id                     1S9Z 
_reflns.observed_criterion_sigma_F   ? 
_reflns.observed_criterion_sigma_I   ? 
_reflns.d_resolution_high            2.01 
_reflns.d_resolution_low             15.54 
_reflns.number_all                   985 
_reflns.number_obs                   985 
_reflns.percent_possible_obs         97.1 
_reflns.pdbx_Rmerge_I_obs            ? 
_reflns.pdbx_Rsym_value              0.082 
_reflns.pdbx_netI_over_sigmaI        15.2 
_reflns.B_iso_Wilson_estimate        25.3 
_reflns.pdbx_redundancy              4.5 
_reflns.R_free_details               ? 
_reflns.limit_h_max                  ? 
_reflns.limit_h_min                  ? 
_reflns.limit_k_max                  ? 
_reflns.limit_k_min                  ? 
_reflns.limit_l_max                  ? 
_reflns.limit_l_min                  ? 
_reflns.observed_criterion_F_max     ? 
_reflns.observed_criterion_F_min     ? 
_reflns.pdbx_ordinal                 1 
_reflns.pdbx_diffrn_id               1 
# 
_reflns_shell.d_res_high             2.01 
_reflns_shell.d_res_low              2.07 
_reflns_shell.percent_possible_all   85.3 
_reflns_shell.Rmerge_I_obs           ? 
_reflns_shell.pdbx_Rsym_value        0.22 
_reflns_shell.meanI_over_sigI_obs    6.9 
_reflns_shell.pdbx_redundancy        4.5 
_reflns_shell.percent_possible_obs   ? 
_reflns_shell.number_unique_all      ? 
_reflns_shell.pdbx_ordinal           1 
_reflns_shell.pdbx_diffrn_id         1 
# 
_computing.entry_id                           1S9Z 
_computing.pdbx_data_reduction_ii             DENZO 
_computing.pdbx_data_reduction_ds             SCALEPACK 
_computing.data_collection                    ? 
_computing.structure_solution                 CNS 
_computing.structure_refinement               BUSTER 
_computing.pdbx_structure_refinement_method   ? 
# 
_refine.entry_id                               1S9Z 
_refine.ls_number_reflns_obs                   985 
_refine.ls_number_reflns_all                   985 
_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                           15.54 
_refine.ls_d_res_high                          2.01 
_refine.ls_percent_reflns_obs                  ? 
_refine.ls_R_factor_obs                        ? 
_refine.ls_R_factor_all                        0.2 
_refine.ls_R_factor_R_work                     0.196 
_refine.ls_R_factor_R_free                     0.233 
_refine.ls_R_factor_R_free_error               ? 
_refine.ls_R_factor_R_free_error_details       ? 
_refine.ls_percent_reflns_R_free               10.0 
_refine.ls_number_reflns_R_free                95 
_refine.ls_number_parameters                   ? 
_refine.ls_number_restraints                   ? 
_refine.occupancy_min                          ? 
_refine.occupancy_max                          ? 
_refine.correlation_coeff_Fo_to_Fc             ? 
_refine.correlation_coeff_Fo_to_Fc_free        ? 
_refine.B_iso_mean                             49.2 
_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_solvent_vdw_probe_radii           ? 
_refine.pdbx_solvent_ion_probe_radii           ? 
_refine.pdbx_solvent_shrinkage_radii           ? 
_refine.pdbx_ls_cross_valid_method             THROUGHOUT 
_refine.details                                
'THE STRUCTURE WAS REFINED AGAINST A TWINNED DATA SET WITH A TWIN LAW FOR A TWOFOLD AXIS ALONG A,B AND A TWIN FRACTION OF 0.12.' 
_refine.pdbx_starting_model                    ? 
_refine.pdbx_method_to_determine_struct        'MOLECULAR REPLACEMENT' 
_refine.pdbx_isotropic_thermal_model           ISOTROPIC 
_refine.pdbx_stereochemistry_target_values     'Engh & Huber' 
_refine.pdbx_stereochem_target_val_spec_case   ? 
_refine.pdbx_R_Free_selection_details          RANDOM 
_refine.pdbx_overall_ESU_R                     ? 
_refine.pdbx_overall_ESU_R_Free                ? 
_refine.overall_SU_ML                          ? 
_refine.overall_SU_B                           ? 
_refine.ls_redundancy_reflns_obs               ? 
_refine.B_iso_min                              ? 
_refine.B_iso_max                              ? 
_refine.overall_SU_R_Cruickshank_DPI           ? 
_refine.overall_SU_R_free                      ? 
_refine.pdbx_refine_id                         'X-RAY DIFFRACTION' 
_refine.pdbx_diffrn_id                         1 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        142 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         2 
_refine_hist.number_atoms_solvent             7 
_refine_hist.number_atoms_total               151 
_refine_hist.d_res_high                       2.01 
_refine_hist.d_res_low                        15.54 
# 
loop_
_refine_ls_restr.type 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.weight 
_refine_ls_restr.number 
_refine_ls_restr.pdbx_refine_id 
o_bond_d           0.012 ? ? ? 'X-RAY DIFFRACTION' 
o_angle_deg        1.7   ? ? ? 'X-RAY DIFFRACTION' 
o_dihedral_angle_d 16.0  ? ? ? 'X-RAY DIFFRACTION' 
# 
_struct.entry_id                  1S9Z 
_struct.title                     
;SYNTHETIC 17 AMINO ACID LONG PEPTIDE THAT FORMS A NATIVE-LIKE COILED-COIL AT AMBIENT TEMPERATURE AND AGGREGATES INTO AMYLOID-LIKE FIBRILS AT HIGHER TEMPERATURES.
;
_struct.pdbx_descriptor           
;SYNTHETIC 17 AMINO ACID LONG PEPTIDE THAT FORMS A NATIVE-LIKE COILED-COIL AT AMBIENT TEMPERATURE AND AGGREGATES INTO AMYLOID-LIKE FIBRILS AT HIGHER TEMPERATURES.
;
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        1S9Z 
_struct_keywords.pdbx_keywords   'DE NOVO PROTEIN' 
_struct_keywords.text            'DE NOVO PROTEIN' 
# 
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 ? 
C N N 3 ? 
D N N 4 ? 
# 
_struct_biol.id   1 
# 
_struct_conf.conf_type_id            HELX_P 
_struct_conf.id                      HELX_P1 
_struct_conf.pdbx_PDB_helix_id       1 
_struct_conf.beg_label_comp_id       SER 
_struct_conf.beg_label_asym_id       A 
_struct_conf.beg_label_seq_id        2 
_struct_conf.pdbx_beg_PDB_ins_code   ? 
_struct_conf.end_label_comp_id       ILE 
_struct_conf.end_label_asym_id       A 
_struct_conf.end_label_seq_id        17 
_struct_conf.pdbx_end_PDB_ins_code   ? 
_struct_conf.beg_auth_comp_id        SER 
_struct_conf.beg_auth_asym_id        A 
_struct_conf.beg_auth_seq_id         2 
_struct_conf.end_auth_comp_id        ILE 
_struct_conf.end_auth_asym_id        A 
_struct_conf.end_auth_seq_id         17 
_struct_conf.pdbx_PDB_helix_class    1 
_struct_conf.details                 ? 
_struct_conf.pdbx_PDB_helix_length   16 
# 
_struct_conf_type.id          HELX_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 ACE 1 C   ? ? ? 1_555 A SER 2 N   ? ? A ACE 1   A SER 2   1_555 ? ? ? ? ? ? ? 1.327 ? 
metalc1 metalc ? B NA  . NA  ? ? ? 1_555 A GLU 5 OE1 ? ? A NA  101 A GLU 5   1_555 ? ? ? ? ? ? ? 2.288 ? 
metalc2 metalc ? B NA  . NA  ? ? ? 1_555 A GLU 5 OE1 ? ? A NA  101 A GLU 5   2_655 ? ? ? ? ? ? ? 2.288 ? 
metalc3 metalc ? B NA  . NA  ? ? ? 1_555 A GLU 5 OE1 ? ? A NA  101 A GLU 5   3_665 ? ? ? ? ? ? ? 2.288 ? 
metalc4 metalc ? A GLU 5 OE2 ? ? ? 1_555 B NA  . NA  ? ? A GLU 5   A NA  101 1_555 ? ? ? ? ? ? ? 2.872 ? 
# 
loop_
_struct_conn_type.id 
_struct_conn_type.criteria 
_struct_conn_type.reference 
covale ? ? 
metalc ? ? 
# 
loop_
_struct_site.id 
_struct_site.details 
_struct_site.pdbx_evidence_code 
AC1 'BINDING SITE FOR RESIDUE NA A 101' SOFTWARE 
AC2 'BINDING SITE FOR RESIDUE ZN A 102' 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 3 GLU A 5  ? GLU A 5   . . 2_655 ? 
2 AC1 3 GLU A 5  ? GLU A 5   . . 1_555 ? 
3 AC1 3 GLU A 5  ? GLU A 5   . . 3_665 ? 
4 AC2 6 GLU A 12 ? GLU A 12  . . 1_555 ? 
5 AC2 6 GLU A 12 ? GLU A 12  . . 3_665 ? 
6 AC2 6 GLU A 12 ? GLU A 12  . . 2_655 ? 
7 AC2 6 HOH D .  ? HOH A 103 . . 3_665 ? 
8 AC2 6 HOH D .  ? HOH A 103 . . 2_655 ? 
9 AC2 6 HOH D .  ? HOH A 103 . . 1_555 ? 
# 
_database_PDB_matrix.entry_id          1S9Z 
_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                    1S9Z 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.044895 
_atom_sites.fract_transf_matrix[1][2]   0.025920 
_atom_sites.fract_transf_matrix[1][3]   0.000000 
_atom_sites.fract_transf_matrix[2][1]   0.000000 
_atom_sites.fract_transf_matrix[2][2]   0.051841 
_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]   0.019031 
_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  
O  
N  
NA 
ZN 
# 
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  C   . ACE A 1 1  ? 12.013 11.467 -1.865 1.00 42.49  ? ? ? ? ? ? 1   ACE A C   1 
ATOM   2   O  O   . ACE A 1 1  ? 11.835 11.035 -0.725 1.00 38.47  ? ? ? ? ? ? 1   ACE A O   1 
ATOM   3   C  CH3 . ACE A 1 1  ? 11.421 10.757 -3.082 1.00 41.25  ? ? ? ? ? ? 1   ACE A CH3 1 
ATOM   4   N  N   . SER A 1 2  ? 12.767 12.533 -2.104 1.00 47.07  ? ? ? ? ? ? 2   SER A N   1 
ATOM   5   C  CA  . SER A 1 2  ? 13.459 13.187 -1.011 1.00 44.62  ? ? ? ? ? ? 2   SER A CA  1 
ATOM   6   C  C   . SER A 1 2  ? 12.387 13.821 -0.171 1.00 41.09  ? ? ? ? ? ? 2   SER A C   1 
ATOM   7   O  O   . SER A 1 2  ? 12.440 13.782 1.055  1.00 34.04  ? ? ? ? ? ? 2   SER A O   1 
ATOM   8   C  CB  . SER A 1 2  ? 14.395 14.272 -1.534 1.00 54.85  ? ? ? ? ? ? 2   SER A CB  1 
ATOM   9   O  OG  . SER A 1 2  ? 13.714 15.128 -2.434 1.00 78.90  ? ? ? ? ? ? 2   SER A OG  1 
ATOM   10  N  N   . ILE A 1 3  ? 11.390 14.394 -0.841 1.00 39.18  ? ? ? ? ? ? 3   ILE A N   1 
ATOM   11  C  CA  . ILE A 1 3  ? 10.330 15.068 -0.120 1.00 38.77  ? ? ? ? ? ? 3   ILE A CA  1 
ATOM   12  C  C   . ILE A 1 3  ? 9.516  14.143 0.783  1.00 37.58  ? ? ? ? ? ? 3   ILE A C   1 
ATOM   13  O  O   . ILE A 1 3  ? 9.085  14.554 1.879  1.00 25.52  ? ? ? ? ? ? 3   ILE A O   1 
ATOM   14  C  CB  . ILE A 1 3  ? 9.470  16.003 -1.003 1.00 44.53  ? ? ? ? ? ? 3   ILE A CB  1 
ATOM   15  C  CG1 . ILE A 1 3  ? 10.319 16.693 -2.066 1.00 40.59  ? ? ? ? ? ? 3   ILE A CG1 1 
ATOM   16  C  CG2 . ILE A 1 3  ? 8.811  17.093 -0.149 1.00 55.48  ? ? ? ? ? ? 3   ILE A CG2 1 
ATOM   17  C  CD1 . ILE A 1 3  ? 9.864  18.111 -2.347 1.00 42.96  ? ? ? ? ? ? 3   ILE A CD1 1 
ATOM   18  N  N   . ARG A 1 4  ? 9.343  12.888 0.355  1.00 31.70  ? ? ? ? ? ? 4   ARG A N   1 
ATOM   19  C  CA  . ARG A 1 4  ? 8.614  11.901 1.164  1.00 29.27  ? ? ? ? ? ? 4   ARG A CA  1 
ATOM   20  C  C   . ARG A 1 4  ? 9.424  11.477 2.409  1.00 27.67  ? ? ? ? ? ? 4   ARG A C   1 
ATOM   21  O  O   . ARG A 1 4  ? 8.863  11.171 3.470  1.00 31.30  ? ? ? ? ? ? 4   ARG A O   1 
ATOM   22  C  CB  . ARG A 1 4  ? 8.216  10.672 0.324  1.00 59.91  ? ? ? ? ? ? 4   ARG A CB  1 
ATOM   23  C  CG  . ARG A 1 4  ? 6.763  10.687 -0.216 1.00 118.88 ? ? ? ? ? ? 4   ARG A CG  1 
ATOM   24  C  CD  . ARG A 1 4  ? 6.513  9.608  -1.295 1.00 187.56 ? ? ? ? ? ? 4   ARG A CD  1 
ATOM   25  N  NE  . ARG A 1 4  ? 6.183  10.184 -2.606 1.00 251.98 ? ? ? ? ? ? 4   ARG A NE  1 
ATOM   26  C  CZ  . ARG A 1 4  ? 6.001  9.484  -3.728 1.00 300.00 ? ? ? ? ? ? 4   ARG A CZ  1 
ATOM   27  N  NH1 . ARG A 1 4  ? 6.117  8.161  -3.710 1.00 300.00 ? ? ? ? ? ? 4   ARG A NH1 1 
ATOM   28  N  NH2 . ARG A 1 4  ? 5.714  10.107 -4.868 1.00 300.00 ? ? ? ? ? ? 4   ARG A NH2 1 
ATOM   29  N  N   . GLU A 1 5  ? 10.746 11.477 2.315  1.00 31.32  ? ? ? ? ? ? 5   GLU A N   1 
ATOM   30  C  CA  . GLU A 1 5  ? 11.512 11.127 3.509  1.00 28.70  ? ? ? ? ? ? 5   GLU A CA  1 
ATOM   31  C  C   . GLU A 1 5  ? 11.495 12.266 4.528  1.00 31.46  ? ? ? ? ? ? 5   GLU A C   1 
ATOM   32  O  O   . GLU A 1 5  ? 11.470 12.017 5.741  1.00 36.97  ? ? ? ? ? ? 5   GLU A O   1 
ATOM   33  C  CB  . GLU A 1 5  ? 12.953 10.659 3.222  1.00 30.78  ? ? ? ? ? ? 5   GLU A CB  1 
ATOM   34  C  CG  . GLU A 1 5  ? 13.568 9.902  4.452  1.00 37.06  ? ? ? ? ? ? 5   GLU A CG  1 
ATOM   35  C  CD  . GLU A 1 5  ? 12.597 8.908  5.065  1.00 83.28  ? ? ? ? ? ? 5   GLU A CD  1 
ATOM   36  O  OE1 . GLU A 1 5  ? 11.805 8.348  4.289  1.00 137.36 ? ? ? ? ? ? 5   GLU A OE1 1 
ATOM   37  O  OE2 . GLU A 1 5  ? 12.606 8.704  6.301  1.00 73.69  ? ? ? ? ? ? 5   GLU A OE2 1 
ATOM   38  N  N   . LEU A 1 6  ? 11.517 13.508 4.019  1.00 25.54  ? ? ? ? ? ? 6   LEU A N   1 
ATOM   39  C  CA  . LEU A 1 6  ? 11.471 14.729 4.860  1.00 21.80  ? ? ? ? ? ? 6   LEU A CA  1 
ATOM   40  C  C   . LEU A 1 6  ? 10.111 14.784 5.570  1.00 12.05  ? ? ? ? ? ? 6   LEU A C   1 
ATOM   41  O  O   . LEU A 1 6  ? 10.051 15.015 6.764  1.00 13.65  ? ? ? ? ? ? 6   LEU A O   1 
ATOM   42  C  CB  . LEU A 1 6  ? 11.632 15.986 4.006  1.00 22.99  ? ? ? ? ? ? 6   LEU A CB  1 
ATOM   43  C  CG  . LEU A 1 6  ? 12.815 15.903 3.064  1.00 34.97  ? ? ? ? ? ? 6   LEU A CG  1 
ATOM   44  C  CD1 . LEU A 1 6  ? 12.780 16.990 1.993  1.00 43.05  ? ? ? ? ? ? 6   LEU A CD1 1 
ATOM   45  C  CD2 . LEU A 1 6  ? 14.058 15.969 3.870  1.00 25.22  ? ? ? ? ? ? 6   LEU A CD2 1 
ATOM   46  N  N   . GLU A 1 7  ? 9.029  14.545 4.821  1.00 19.76  ? ? ? ? ? ? 7   GLU A N   1 
ATOM   47  C  CA  . GLU A 1 7  ? 7.666  14.479 5.396  1.00 18.86  ? ? ? ? ? ? 7   GLU A CA  1 
ATOM   48  C  C   . GLU A 1 7  ? 7.619  13.474 6.570  1.00 10.94  ? ? ? ? ? ? 7   GLU A C   1 
ATOM   49  O  O   . GLU A 1 7  ? 7.177  13.792 7.691  1.00 15.34  ? ? ? ? ? ? 7   GLU A O   1 
ATOM   50  C  CB  . GLU A 1 7  ? 6.699  14.065 4.298  1.00 28.32  ? ? ? ? ? ? 7   GLU A CB  1 
ATOM   51  C  CG  . GLU A 1 7  ? 5.244  14.496 4.423  1.00 48.89  ? ? ? ? ? ? 7   GLU A CG  1 
ATOM   52  C  CD  . GLU A 1 7  ? 4.441  14.156 3.154  1.00 116.41 ? ? ? ? ? ? 7   GLU A CD  1 
ATOM   53  O  OE1 . GLU A 1 7  ? 4.040  15.096 2.429  1.00 165.28 ? ? ? ? ? ? 7   GLU A OE1 1 
ATOM   54  O  OE2 . GLU A 1 7  ? 4.237  12.950 2.870  1.00 114.86 ? ? ? ? ? ? 7   GLU A OE2 1 
ATOM   55  N  N   . ALA A 1 8  ? 8.150  12.282 6.343  1.00 25.40  ? ? ? ? ? ? 8   ALA A N   1 
ATOM   56  C  CA  . ALA A 1 8  ? 8.217  11.276 7.394  1.00 20.21  ? ? ? ? ? ? 8   ALA A CA  1 
ATOM   57  C  C   . ALA A 1 8  ? 9.001  11.762 8.609  1.00 19.03  ? ? ? ? ? ? 8   ALA A C   1 
ATOM   58  O  O   . ALA A 1 8  ? 8.605  11.511 9.746  1.00 24.98  ? ? ? ? ? ? 8   ALA A O   1 
ATOM   59  C  CB  . ALA A 1 8  ? 8.827  9.988  6.866  1.00 25.56  ? ? ? ? ? ? 8   ALA A CB  1 
ATOM   60  N  N   . ARG A 1 9  ? 10.123 12.450 8.390  1.00 25.70  ? ? ? ? ? ? 9   ARG A N   1 
ATOM   61  C  CA  . ARG A 1 9  ? 10.934 12.923 9.510  1.00 21.17  ? ? ? ? ? ? 9   ARG A CA  1 
ATOM   62  C  C   . ARG A 1 9  ? 10.199 14.005 10.328 1.00 3.62   ? ? ? ? ? ? 9   ARG A C   1 
ATOM   63  O  O   . ARG A 1 9  ? 10.195 13.978 11.565 1.00 9.98   ? ? ? ? ? ? 9   ARG A O   1 
ATOM   64  C  CB  . ARG A 1 9  ? 12.309 13.384 9.037  1.00 30.72  ? ? ? ? ? ? 9   ARG A CB  1 
ATOM   65  C  CG  . ARG A 1 9  ? 13.282 12.248 8.679  1.00 28.32  ? ? ? ? ? ? 9   ARG A CG  1 
ATOM   66  C  CD  . ARG A 1 9  ? 14.454 12.890 7.955  1.00 24.86  ? ? ? ? ? ? 9   ARG A CD  1 
ATOM   67  N  NE  . ARG A 1 9  ? 15.483 13.431 8.869  1.00 21.40  ? ? ? ? ? ? 9   ARG A NE  1 
ATOM   68  C  CZ  . ARG A 1 9  ? 16.640 13.971 8.452  1.00 21.77  ? ? ? ? ? ? 9   ARG A CZ  1 
ATOM   69  N  NH1 . ARG A 1 9  ? 16.899 14.073 7.156  1.00 28.44  ? ? ? ? ? ? 9   ARG A NH1 1 
ATOM   70  N  NH2 . ARG A 1 9  ? 17.547 14.392 9.329  1.00 24.31  ? ? ? ? ? ? 9   ARG A NH2 1 
ATOM   71  N  N   . ILE A 1 10 ? 9.555  14.937 9.644  1.00 18.75  ? ? ? ? ? ? 10  ILE A N   1 
ATOM   72  C  CA  . ILE A 1 10 ? 8.786  15.953 10.367 1.00 7.88   ? ? ? ? ? ? 10  ILE A CA  1 
ATOM   73  C  C   . ILE A 1 10 ? 7.595  15.264 11.135 1.00 13.80  ? ? ? ? ? ? 10  ILE A C   1 
ATOM   74  O  O   . ILE A 1 10 ? 7.358  15.531 12.275 1.00 14.68  ? ? ? ? ? ? 10  ILE A O   1 
ATOM   75  C  CB  . ILE A 1 10 ? 8.231  16.967 9.331  1.00 14.66  ? ? ? ? ? ? 10  ILE A CB  1 
ATOM   76  C  CG1 . ILE A 1 10 ? 9.341  17.827 8.749  1.00 29.34  ? ? ? ? ? ? 10  ILE A CG1 1 
ATOM   77  C  CG2 . ILE A 1 10 ? 7.311  17.965 10.013 1.00 23.81  ? ? ? ? ? ? 10  ILE A CG2 1 
ATOM   78  C  CD1 . ILE A 1 10 ? 8.849  18.751 7.630  1.00 41.61  ? ? ? ? ? ? 10  ILE A CD1 1 
ATOM   79  N  N   . ARG A 1 11 ? 6.842  14.380 10.501 1.00 15.34  ? ? ? ? ? ? 11  ARG A N   1 
ATOM   80  C  CA  . ARG A 1 11 ? 5.739  13.718 11.221 1.00 13.62  ? ? ? ? ? ? 11  ARG A CA  1 
ATOM   81  C  C   . ARG A 1 11 ? 6.146  13.121 12.540 1.00 12.15  ? ? ? ? ? ? 11  ARG A C   1 
ATOM   82  O  O   . ARG A 1 11 ? 5.503  13.294 13.581 1.00 14.81  ? ? ? ? ? ? 11  ARG A O   1 
ATOM   83  C  CB  . ARG A 1 11 ? 5.186  12.656 10.290 1.00 15.92  ? ? ? ? ? ? 11  ARG A CB  1 
ATOM   84  C  CG  . ARG A 1 11 ? 4.018  11.944 10.831 1.00 36.20  ? ? ? ? ? ? 11  ARG A CG  1 
ATOM   85  C  CD  . ARG A 1 11 ? 3.537  11.064 9.741  1.00 61.78  ? ? ? ? ? ? 11  ARG A CD  1 
ATOM   86  N  NE  . ARG A 1 11 ? 4.645  10.310 9.161  1.00 107.19 ? ? ? ? ? ? 11  ARG A NE  1 
ATOM   87  C  CZ  . ARG A 1 11 ? 4.997  10.344 7.879  1.00 124.62 ? ? ? ? ? ? 11  ARG A CZ  1 
ATOM   88  N  NH1 . ARG A 1 11 ? 4.331  11.092 7.011  1.00 49.22  ? ? ? ? ? ? 11  ARG A NH1 1 
ATOM   89  N  NH2 . ARG A 1 11 ? 6.006  9.596  7.456  1.00 159.70 ? ? ? ? ? ? 11  ARG A NH2 1 
ATOM   90  N  N   . GLU A 1 12 ? 7.278  12.434 12.558 1.00 13.52  ? ? ? ? ? ? 12  GLU A N   1 
ATOM   91  C  CA  . GLU A 1 12 ? 7.749  11.850 13.813 1.00 10.43  ? ? ? ? ? ? 12  GLU A CA  1 
ATOM   92  C  C   . GLU A 1 12 ? 8.156  12.843 14.854 1.00 16.50  ? ? ? ? ? ? 12  GLU A C   1 
ATOM   93  O  O   . GLU A 1 12 ? 7.979  12.630 16.039 1.00 21.95  ? ? ? ? ? ? 12  GLU A O   1 
ATOM   94  C  CB  . GLU A 1 12 ? 8.979  11.023 13.484 1.00 14.96  ? ? ? ? ? ? 12  GLU A CB  1 
ATOM   95  C  CG  . GLU A 1 12 ? 8.782  10.345 12.165 1.00 30.95  ? ? ? ? ? ? 12  GLU A CG  1 
ATOM   96  C  CD  . GLU A 1 12 ? 9.837  9.291  11.889 1.00 108.23 ? ? ? ? ? ? 12  GLU A CD  1 
ATOM   97  O  OE1 . GLU A 1 12 ? 10.553 8.943  12.853 1.00 46.96  ? ? ? ? ? ? 12  GLU A OE1 1 
ATOM   98  O  OE2 . GLU A 1 12 ? 9.931  8.826  10.728 1.00 136.72 ? ? ? ? ? ? 12  GLU A OE2 1 
ATOM   99  N  N   . LEU A 1 13 ? 8.752  13.936 14.397 1.00 22.01  ? ? ? ? ? ? 13  LEU A N   1 
ATOM   100 C  CA  . LEU A 1 13 ? 9.202  14.991 15.310 1.00 21.56  ? ? ? ? ? ? 13  LEU A CA  1 
ATOM   101 C  C   . LEU A 1 13 ? 7.974  15.568 16.004 1.00 9.12   ? ? ? ? ? ? 13  LEU A C   1 
ATOM   102 O  O   . LEU A 1 13 ? 7.963  15.785 17.227 1.00 20.09  ? ? ? ? ? ? 13  LEU A O   1 
ATOM   103 C  CB  . LEU A 1 13 ? 9.914  16.124 14.527 1.00 19.44  ? ? ? ? ? ? 13  LEU A CB  1 
ATOM   104 C  CG  . LEU A 1 13 ? 11.438 16.043 14.307 1.00 28.89  ? ? ? ? ? ? 13  LEU A CG  1 
ATOM   105 C  CD1 . LEU A 1 13 ? 11.886 17.079 13.263 1.00 27.38  ? ? ? ? ? ? 13  LEU A CD1 1 
ATOM   106 C  CD2 . LEU A 1 13 ? 12.148 16.270 15.646 1.00 41.42  ? ? ? ? ? ? 13  LEU A CD2 1 
ATOM   107 N  N   . GLU A 1 14 ? 6.955  15.795 15.180 1.00 22.82  ? ? ? ? ? ? 14  GLU A N   1 
ATOM   108 C  CA  . GLU A 1 14 ? 5.668  16.340 15.595 1.00 22.27  ? ? ? ? ? ? 14  GLU A CA  1 
ATOM   109 C  C   . GLU A 1 14 ? 5.087  15.398 16.613 1.00 28.85  ? ? ? ? ? ? 14  GLU A C   1 
ATOM   110 O  O   . GLU A 1 14 ? 4.686  15.799 17.705 1.00 29.21  ? ? ? ? ? ? 14  GLU A O   1 
ATOM   111 C  CB  . GLU A 1 14 ? 4.715  16.420 14.389 1.00 22.85  ? ? ? ? ? ? 14  GLU A CB  1 
ATOM   112 C  CG  . GLU A 1 14 ? 4.685  17.750 13.725 1.00 27.57  ? ? ? ? ? ? 14  GLU A CG  1 
ATOM   113 C  CD  . GLU A 1 14 ? 4.187  17.693 12.314 1.00 25.14  ? ? ? ? ? ? 14  GLU A CD  1 
ATOM   114 O  OE1 . GLU A 1 14 ? 3.786  16.599 11.869 1.00 34.16  ? ? ? ? ? ? 14  GLU A OE1 1 
ATOM   115 O  OE2 . GLU A 1 14 ? 4.186  18.755 11.637 1.00 36.98  ? ? ? ? ? ? 14  GLU A OE2 1 
ATOM   116 N  N   . LEU A 1 15 ? 5.046  14.128 16.232 1.00 29.70  ? ? ? ? ? ? 15  LEU A N   1 
ATOM   117 C  CA  . LEU A 1 15 ? 4.523  13.069 17.095 1.00 25.89  ? ? ? ? ? ? 15  LEU A CA  1 
ATOM   118 C  C   . LEU A 1 15 ? 5.201  13.068 18.468 1.00 34.18  ? ? ? ? ? ? 15  LEU A C   1 
ATOM   119 O  O   . LEU A 1 15 ? 4.516  13.189 19.509 1.00 34.60  ? ? ? ? ? ? 15  LEU A O   1 
ATOM   120 C  CB  . LEU A 1 15 ? 4.590  11.718 16.363 1.00 28.52  ? ? ? ? ? ? 15  LEU A CB  1 
ATOM   121 C  CG  . LEU A 1 15 ? 3.334  11.521 15.493 1.00 32.79  ? ? ? ? ? ? 15  LEU A CG  1 
ATOM   122 C  CD1 . LEU A 1 15 ? 3.480  10.464 14.389 1.00 35.52  ? ? ? ? ? ? 15  LEU A CD1 1 
ATOM   123 C  CD2 . LEU A 1 15 ? 2.209  11.196 16.407 1.00 25.09  ? ? ? ? ? ? 15  LEU A CD2 1 
ATOM   124 N  N   . ARG A 1 16 ? 6.539  13.002 18.451 1.00 37.43  ? ? ? ? ? ? 16  ARG A N   1 
ATOM   125 C  CA  . ARG A 1 16 ? 7.395  13.044 19.649 1.00 40.07  ? ? ? ? ? ? 16  ARG A CA  1 
ATOM   126 C  C   . ARG A 1 16 ? 7.133  14.302 20.478 1.00 48.09  ? ? ? ? ? ? 16  ARG A C   1 
ATOM   127 O  O   . ARG A 1 16 ? 6.772  14.234 21.656 1.00 54.72  ? ? ? ? ? ? 16  ARG A O   1 
ATOM   128 C  CB  . ARG A 1 16 ? 8.882  13.039 19.247 1.00 39.38  ? ? ? ? ? ? 16  ARG A CB  1 
ATOM   129 C  CG  . ARG A 1 16 ? 9.448  11.676 18.839 1.00 84.70  ? ? ? ? ? ? 16  ARG A CG  1 
ATOM   130 C  CD  . ARG A 1 16 ? 10.943 11.762 18.486 1.00 121.13 ? ? ? ? ? ? 16  ARG A CD  1 
ATOM   131 N  NE  . ARG A 1 16 ? 11.257 11.135 17.200 1.00 136.44 ? ? ? ? ? ? 16  ARG A NE  1 
ATOM   132 C  CZ  . ARG A 1 16 ? 12.431 11.240 16.579 1.00 131.90 ? ? ? ? ? ? 16  ARG A CZ  1 
ATOM   133 N  NH1 . ARG A 1 16 ? 13.420 11.950 17.120 1.00 108.85 ? ? ? ? ? ? 16  ARG A NH1 1 
ATOM   134 N  NH2 . ARG A 1 16 ? 12.615 10.637 15.410 1.00 85.22  ? ? ? ? ? ? 16  ARG A NH2 1 
ATOM   135 N  N   . ILE A 1 17 ? 7.335  15.447 19.842 1.00 39.88  ? ? ? ? ? ? 17  ILE A N   1 
ATOM   136 C  CA  . ILE A 1 17 ? 7.147  16.738 20.475 1.00 35.14  ? ? ? ? ? ? 17  ILE A CA  1 
ATOM   137 C  C   . ILE A 1 17 ? 5.724  16.892 20.950 1.00 44.66  ? ? ? ? ? ? 17  ILE A C   1 
ATOM   138 O  O   . ILE A 1 17 ? 5.472  16.856 22.146 1.00 62.94  ? ? ? ? ? ? 17  ILE A O   1 
ATOM   139 C  CB  . ILE A 1 17 ? 7.483  17.843 19.487 1.00 45.26  ? ? ? ? ? ? 17  ILE A CB  1 
ATOM   140 C  CG1 . ILE A 1 17 ? 8.989  18.090 19.491 1.00 51.16  ? ? ? ? ? ? 17  ILE A CG1 1 
ATOM   141 C  CG2 . ILE A 1 17 ? 6.733  19.126 19.797 1.00 48.11  ? ? ? ? ? ? 17  ILE A CG2 1 
ATOM   142 C  CD1 . ILE A 1 17 ? 9.384  19.282 18.641 1.00 47.86  ? ? ? ? ? ? 17  ILE A CD1 1 
HETATM 143 NA NA  . NA  B 2 .  ? 11.137 6.430  5.342  0.33 37.69  ? ? ? ? ? ? 101 NA  A NA  1 
HETATM 144 ZN ZN  . ZN  C 3 .  ? 11.137 6.430  11.645 0.33 39.89  ? ? ? ? ? ? 102 ZN  A ZN  1 
HETATM 145 O  O   . HOH D 4 .  ? 11.137 6.430  8.629  0.33 24.22  ? ? ? ? ? ? 103 HOH A O   1 
HETATM 146 O  O   . HOH D 4 .  ? 0.000  12.861 12.099 0.33 41.53  ? ? ? ? ? ? 104 HOH A O   1 
HETATM 147 O  O   . HOH D 4 .  ? 2.387  14.634 12.806 1.00 38.75  ? ? ? ? ? ? 105 HOH A O   1 
HETATM 148 O  O   . HOH D 4 .  ? 4.728  21.174 12.703 1.00 23.71  ? ? ? ? ? ? 106 HOH A O   1 
HETATM 149 O  O   . HOH D 4 .  ? 5.830  10.621 4.234  1.00 35.25  ? ? ? ? ? ? 107 HOH A O   1 
HETATM 150 O  O   . HOH D 4 .  ? 11.709 9.326  8.874  1.00 41.78  ? ? ? ? ? ? 108 HOH A O   1 
HETATM 151 O  O   . HOH D 4 .  ? 7.265  8.778  10.199 1.00 44.48  ? ? ? ? ? ? 109 HOH A O   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  ACE 1  1  1  ACE ACE A . n 
A 1 2  SER 2  2  2  SER SER A . n 
A 1 3  ILE 3  3  3  ILE ILE A . n 
A 1 4  ARG 4  4  4  ARG ARG A . n 
A 1 5  GLU 5  5  5  GLU GLU A . n 
A 1 6  LEU 6  6  6  LEU LEU A . n 
A 1 7  GLU 7  7  7  GLU GLU A . n 
A 1 8  ALA 8  8  8  ALA ALA A . n 
A 1 9  ARG 9  9  9  ARG ARG A . n 
A 1 10 ILE 10 10 10 ILE ILE A . n 
A 1 11 ARG 11 11 11 ARG ARG A . n 
A 1 12 GLU 12 12 12 GLU GLU A . n 
A 1 13 LEU 13 13 13 LEU LEU A . n 
A 1 14 GLU 14 14 14 GLU GLU A . n 
A 1 15 LEU 15 15 15 LEU LEU A . n 
A 1 16 ARG 16 16 16 ARG ARG A . n 
A 1 17 ILE 17 17 17 ILE ILE A . n 
A 1 18 GLY 18 18 ?  ?   ?   A . n 
# 
_pdbx_prerelease_seq.entity_id             1 
_pdbx_prerelease_seq.seq_one_letter_code   '(ACE)SIRELEARIRELELRIG' 
# 
_software.name             BUSTER 
_software.classification   refinement 
_software.version          . 
_software.citation_id      ? 
_software.pdbx_ordinal     1 
# 
loop_
_pdbx_version.entry_id 
_pdbx_version.revision_date 
_pdbx_version.major_version 
_pdbx_version.minor_version 
_pdbx_version.revision_type 
_pdbx_version.details 
1S9Z 2008-04-29 3 2    'Version format compliance' 'compliance with PDB format V.3.15'          
1S9Z 2011-07-13 4 0000 'Version format compliance' 'compliance with PDB Exchange Dictionary V4' 
1S9Z 2011-07-13 4 0000 'Biological assembly'       'Added software calculated values'           
# 
_pdbx_unobs_or_zero_occ_residues.id               1 
_pdbx_unobs_or_zero_occ_residues.polymer_flag     Y 
_pdbx_unobs_or_zero_occ_residues.occupancy_flag   1 
_pdbx_unobs_or_zero_occ_residues.PDB_model_num    1 
_pdbx_unobs_or_zero_occ_residues.auth_asym_id     A 
_pdbx_unobs_or_zero_occ_residues.auth_comp_id     GLY 
_pdbx_unobs_or_zero_occ_residues.auth_seq_id      18 
_pdbx_unobs_or_zero_occ_residues.PDB_ins_code     ? 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA,PQS 
_pdbx_struct_assembly.oligomeric_details   trimeric 
_pdbx_struct_assembly.oligomeric_count     3 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1,2,3 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D 
# 
loop_
_pdbx_struct_assembly_prop.biol_id 
_pdbx_struct_assembly_prop.type 
_pdbx_struct_assembly_prop.value 
_pdbx_struct_assembly_prop.details 
1 'ABSA (A^2)' 2590 ? 
1 'SSA (A^2)'  3660 ? 
1 MORE         -18  ? 
# 
loop_
_pdbx_struct_oper_list.id 
_pdbx_struct_oper_list.type 
_pdbx_struct_oper_list.name 
_pdbx_struct_oper_list.symmetry_operation 
_pdbx_struct_oper_list.matrix[1][1] 
_pdbx_struct_oper_list.matrix[1][2] 
_pdbx_struct_oper_list.matrix[1][3] 
_pdbx_struct_oper_list.vector[1] 
_pdbx_struct_oper_list.matrix[2][1] 
_pdbx_struct_oper_list.matrix[2][2] 
_pdbx_struct_oper_list.matrix[2][3] 
_pdbx_struct_oper_list.vector[2] 
_pdbx_struct_oper_list.matrix[3][1] 
_pdbx_struct_oper_list.matrix[3][2] 
_pdbx_struct_oper_list.matrix[3][3] 
_pdbx_struct_oper_list.vector[3] 
1 'identity operation'         1_555 x,y,z         1.0000000000  0.0000000000  0.0000000000 0.0000000000  0.0000000000  
1.0000000000  0.0000000000 0.0000000000  0.0000000000 0.0000000000 1.0000000000 0.0000000000 
2 'crystal symmetry operation' 2_765 -y+2,x-y+1,z  -0.5000000000 -0.8660254038 0.0000000000 33.4110000000 0.8660254038  
-0.5000000000 0.0000000000 19.2898498439 0.0000000000 0.0000000000 1.0000000000 0.0000000000 
3 'crystal symmetry operation' 3_675 -x+y+1,-x+2,z -0.5000000000 0.8660254038  0.0000000000 0.0000000000  -0.8660254038 
-0.5000000000 0.0000000000 38.5796996878 0.0000000000 0.0000000000 1.0000000000 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 NA  1 101 101 NA  NA  A . 
C 3 ZN  1 102 102 ZN  ZN  A . 
D 4 HOH 1 103 103 HOH HOH A . 
D 4 HOH 2 104 104 HOH HOH A . 
D 4 HOH 3 105 105 HOH HOH A . 
D 4 HOH 4 106 106 HOH HOH A . 
D 4 HOH 5 107 107 HOH HOH A . 
D 4 HOH 6 108 108 HOH HOH A . 
D 4 HOH 7 109 109 HOH HOH A . 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'SODIUM ION' NA  
3 'ZINC ION'   ZN  
4 water        HOH 
# 
