data_3ZI3
# 
_entry.id   3ZI3 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    4.031 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
PDB  3ZI3      
PDBE EBI-55306 
# 
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 2013-03-06 2013-01-02 ? 3ZI3 0 
2 2013-03-13 ?          ? 3ZI3 1 
3 2013-05-01 ?          ? 3ZI3 1 
# 
loop_
_database_PDB_rev_record.rev_num 
_database_PDB_rev_record.type 
_database_PDB_rev_record.details 
2 JRNL   ? 
3 JRNL   ? 
3 REMARK ? 
# 
_pdbx_database_status.status_code    REL 
_pdbx_database_status.entry_id       3ZI3 
_pdbx_database_status.deposit_site   PDBE 
_pdbx_database_status.process_site   PDBE 
_pdbx_database_status.SG_entry       . 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
'Zakova, L.'       1 
'Kletvikova, E.'   2 
'Veverka, V.'      3 
'Lepsik, M.'       4 
'Watson, C.J.'     5 
'Turkenburg, J.P.' 6 
'Jiracek, J.'      7 
'Brzozowski, A.M.' 8 
# 
_citation.id                        primary 
_citation.title                     'Structural Integrity of the B24 Site in Human Insulin is Important for Hormone Functionality' 
_citation.journal_abbrev            J.Biol.Chem. 
_citation.journal_volume            288 
_citation.page_first                10230 
_citation.page_last                 ? 
_citation.year                      2013 
_citation.journal_id_ASTM           JBCHA3 
_citation.country                   US 
_citation.journal_id_ISSN           0021-9258 
_citation.journal_id_CSD            0071 
_citation.book_publisher            ? 
_citation.pdbx_database_id_PubMed   23447530 
_citation.pdbx_database_id_DOI      10.1074/JBC.M112.448050 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
primary 'Zakova, L.'       1 
primary 'Kletvikova, E.'   2 
primary 'Veverka, V.'      3 
primary 'Lepsik, M.'       4 
primary 'Watson, C.J.'     5 
primary 'Turkenburg, J.P.' 6 
primary 'Jiracek, J.'      7 
primary 'Brzozowski, A.M.' 8 
# 
_cell.entry_id           3ZI3 
_cell.length_a           57.450 
_cell.length_b           57.450 
_cell.length_c           56.201 
_cell.angle_alpha        90.00 
_cell.angle_beta         90.00 
_cell.angle_gamma        90.00 
_cell.Z_PDB              16 
_cell.pdbx_unique_axis   ? 
# 
_symmetry.entry_id                         3ZI3 
_symmetry.space_group_name_H-M             'I 4 2 2' 
_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 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.pdbx_ec 
1 polymer     syn INSULIN       2383.700 1  ?                                                    ?   ? ? 
2 polymer     syn INSULIN       3424.954 1  'MUTANT OF HUMAN INSULIN WITH PHE24 REPLACED BY HIS' YES ? ? 
3 non-polymer syn 'SULFATE ION' 96.058   1  ?                                                    ?   ? ? 
4 water       nat water         18.015   31 ?                                                    ?   ? ? 
# 
loop_
_entity_keywords.entity_id 
_entity_keywords.text 
1 ? 
2 ? 
3 ? 
4 ? 
# 
loop_
_entity_name_com.entity_id 
_entity_name_com.name 
1 'INSULIN A CHAIN' 
2 'INSULIN B CHAIN' 
3 ?                 
4 ?                 
# 
loop_
_entity_poly.entity_id 
_entity_poly.type 
_entity_poly.nstd_linkage 
_entity_poly.nstd_monomer 
_entity_poly.pdbx_seq_one_letter_code 
_entity_poly.pdbx_seq_one_letter_code_can 
_entity_poly.pdbx_strand_id 
1 'polypeptide(L)' no no GIVEQCCTSICSLYQLENYCN          GIVEQCCTSICSLYQLENYCN          A 
2 'polypeptide(L)' no no FVNQHLCGSHLVEALYLVCGERGHFYTPKT FVNQHLCGSHLVEALYLVCGERGHFYTPKT B 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  GLY n 
1 2  ILE n 
1 3  VAL n 
1 4  GLU n 
1 5  GLN n 
1 6  CYS n 
1 7  CYS n 
1 8  THR n 
1 9  SER n 
1 10 ILE n 
1 11 CYS n 
1 12 SER n 
1 13 LEU n 
1 14 TYR n 
1 15 GLN n 
1 16 LEU n 
1 17 GLU n 
1 18 ASN n 
1 19 TYR n 
1 20 CYS n 
1 21 ASN n 
2 1  PHE n 
2 2  VAL n 
2 3  ASN n 
2 4  GLN n 
2 5  HIS n 
2 6  LEU n 
2 7  CYS n 
2 8  GLY n 
2 9  SER n 
2 10 HIS n 
2 11 LEU n 
2 12 VAL n 
2 13 GLU n 
2 14 ALA n 
2 15 LEU n 
2 16 TYR n 
2 17 LEU n 
2 18 VAL n 
2 19 CYS n 
2 20 GLY n 
2 21 GLU n 
2 22 ARG n 
2 23 GLY n 
2 24 HIS n 
2 25 PHE n 
2 26 TYR n 
2 27 THR n 
2 28 PRO n 
2 29 LYS n 
2 30 THR n 
# 
loop_
_pdbx_entity_src_syn.entity_id 
_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 
1 'HOMO SAPIENS' HUMAN 9606 SEMISYNTHESIS 
2 'HOMO SAPIENS' HUMAN 9606 SEMISYNTHESIS 
# 
loop_
_struct_ref.id 
_struct_ref.db_name 
_struct_ref.db_code 
_struct_ref.entity_id 
_struct_ref.pdbx_seq_one_letter_code 
_struct_ref.pdbx_align_begin 
_struct_ref.biol_id 
_struct_ref.pdbx_db_accession 
1 UNP INS_HUMAN 1 ? ? . P01308 
2 UNP INS_HUMAN 2 ? ? . P01308 
# 
loop_
_struct_ref_seq.align_id 
_struct_ref_seq.ref_id 
_struct_ref_seq.pdbx_PDB_id_code 
_struct_ref_seq.pdbx_strand_id 
_struct_ref_seq.seq_align_beg 
_struct_ref_seq.pdbx_seq_align_beg_ins_code 
_struct_ref_seq.seq_align_end 
_struct_ref_seq.pdbx_seq_align_end_ins_code 
_struct_ref_seq.pdbx_db_accession 
_struct_ref_seq.db_align_beg 
_struct_ref_seq.pdbx_db_align_beg_ins_code 
_struct_ref_seq.db_align_end 
_struct_ref_seq.pdbx_db_align_end_ins_code 
_struct_ref_seq.pdbx_auth_seq_align_beg 
_struct_ref_seq.pdbx_auth_seq_align_end 
1 1 3ZI3 A 1 ? 21 ? P01308 90 ? 110 ? 1 21 
2 2 3ZI3 B 1 ? 30 ? P01308 25 ? 54  ? 1 30 
# 
_struct_ref_seq_dif.align_id                     2 
_struct_ref_seq_dif.pdbx_pdb_id_code             3ZI3 
_struct_ref_seq_dif.mon_id                       HIS 
_struct_ref_seq_dif.pdbx_pdb_strand_id           B 
_struct_ref_seq_dif.seq_num                      24 
_struct_ref_seq_dif.pdbx_pdb_ins_code            ? 
_struct_ref_seq_dif.pdbx_seq_db_name             UNP 
_struct_ref_seq_dif.pdbx_seq_db_accession_code   P01308 
_struct_ref_seq_dif.db_mon_id                    PHE 
_struct_ref_seq_dif.pdbx_seq_db_seq_num          48 
_struct_ref_seq_dif.details                      'ENGINEERED MUTATION' 
_struct_ref_seq_dif.pdbx_auth_seq_num            24 
_struct_ref_seq_dif.pdbx_ordinal                 1 
# 
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 
GLY 'PEPTIDE LINKING'   y GLYCINE         ? 'C2 H5 N O2'     75.067  
ILE 'L-peptide linking' y ISOLEUCINE      ? 'C6 H13 N O2'    131.174 
VAL 'L-peptide linking' y VALINE          ? 'C5 H11 N O2'    117.147 
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4'     147.130 
GLN 'L-peptide linking' y GLUTAMINE       ? 'C5 H10 N2 O3'   146.146 
CYS 'L-peptide linking' y CYSTEINE        ? 'C3 H7 N O2 S'   121.154 
THR 'L-peptide linking' y THREONINE       ? 'C4 H9 N O3'     119.120 
SER 'L-peptide linking' y SERINE          ? 'C3 H7 N O3'     105.093 
LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'    131.174 
TYR 'L-peptide linking' y TYROSINE        ? 'C9 H11 N O3'    181.191 
ASN 'L-peptide linking' y ASPARAGINE      ? 'C4 H8 N2 O3'    132.119 
HIS 'L-peptide linking' y HISTIDINE       ? 'C6 H10 N3 O2 1' 156.164 
ALA 'L-peptide linking' y ALANINE         ? 'C3 H7 N O2'     89.094  
SO4 NON-POLYMER         . 'SULFATE ION'   ? 'O4 S -2'        96.058  
HOH NON-POLYMER         . WATER           ? 'H2 O'           18.015  
PHE 'L-peptide linking' y PHENYLALANINE   ? 'C9 H11 N O2'    165.191 
ARG 'L-peptide linking' y ARGININE        ? 'C6 H15 N4 O2 1' 175.210 
PRO 'L-peptide linking' y PROLINE         ? 'C5 H9 N O2'     115.132 
LYS 'L-peptide linking' y LYSINE          ? 'C6 H15 N2 O2 1' 147.197 
# 
_exptl.entry_id          3ZI3 
_exptl.method            'X-RAY DIFFRACTION' 
_exptl.crystals_number   1 
# 
_exptl_crystal.id                    1 
_exptl_crystal.density_meas          ? 
_exptl_crystal.density_Matthews      2.07 
_exptl_crystal.density_percent_sol   41 
_exptl_crystal.description           NONE 
# 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.method          ? 
_exptl_crystal_grow.temp            ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.pH              3.0 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.pdbx_details    '0.075 M LI2SO4, PH 3.0' 
# 
_diffrn.id                     1 
_diffrn.ambient_temp           100 
_diffrn.ambient_temp_details   ? 
_diffrn.crystal_id             1 
# 
_diffrn_detector.diffrn_id              1 
_diffrn_detector.detector               'PIXEL (PILATUS 6M)' 
_diffrn_detector.type                   DECTRIS 
_diffrn_detector.pdbx_collection_date   2011-06-15 
_diffrn_detector.details                ? 
# 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.9686 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.diffrn_id                   1 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.type                        'DIAMOND BEAMLINE I24' 
_diffrn_source.pdbx_synchrotron_site       DIAMOND 
_diffrn_source.pdbx_synchrotron_beamline   I24 
_diffrn_source.pdbx_wavelength             0.9686 
_diffrn_source.pdbx_wavelength_list        ? 
# 
_reflns.pdbx_diffrn_id               1 
_reflns.pdbx_ordinal                 1 
_reflns.entry_id                     3ZI3 
_reflns.observed_criterion_sigma_I   2.0 
_reflns.observed_criterion_sigma_F   ? 
_reflns.d_resolution_low             28.00 
_reflns.d_resolution_high            1.70 
_reflns.number_obs                   5435 
_reflns.number_all                   ? 
_reflns.percent_possible_obs         100.0 
_reflns.pdbx_Rmerge_I_obs            0.12 
_reflns.pdbx_Rsym_value              ? 
_reflns.pdbx_netI_over_sigmaI        12.60 
_reflns.B_iso_Wilson_estimate        ? 
_reflns.pdbx_redundancy              12.2 
# 
_reflns_shell.pdbx_diffrn_id         1 
_reflns_shell.pdbx_ordinal           1 
_reflns_shell.d_res_high             1.70 
_reflns_shell.d_res_low              1.79 
_reflns_shell.percent_possible_all   100.0 
_reflns_shell.Rmerge_I_obs           0.67 
_reflns_shell.pdbx_Rsym_value        ? 
_reflns_shell.meanI_over_sigI_obs    3.90 
_reflns_shell.pdbx_redundancy        12.6 
# 
_computing.entry_id                           3ZI3 
_computing.pdbx_data_reduction_ii             XDS 
_computing.pdbx_data_reduction_ds             SCALA 
_computing.data_collection                    ? 
_computing.structure_solution                 MOLREP 
_computing.structure_refinement               'REFMAC 5.7.0032' 
_computing.pdbx_structure_refinement_method   ? 
# 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.entry_id                                 3ZI3 
_refine.pdbx_diffrn_id                           1 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.ls_number_reflns_obs                     5181 
_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                             28.10 
_refine.ls_d_res_high                            1.70 
_refine.ls_percent_reflns_obs                    99.78 
_refine.ls_R_factor_obs                          0.17764 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_R_work                       0.17534 
_refine.ls_R_factor_R_free                       0.22116 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_percent_reflns_R_free                 4.5 
_refine.ls_number_reflns_R_free                  243 
_refine.ls_number_parameters                     ? 
_refine.ls_number_restraints                     ? 
_refine.occupancy_min                            ? 
_refine.occupancy_max                            ? 
_refine.correlation_coeff_Fo_to_Fc               0.972 
_refine.correlation_coeff_Fo_to_Fc_free          0.964 
_refine.B_iso_mean                               35.757 
_refine.aniso_B[1][1]                            -0.01 
_refine.aniso_B[2][2]                            -0.01 
_refine.aniso_B[3][3]                            0.02 
_refine.aniso_B[1][2]                            0.00 
_refine.aniso_B[1][3]                            0.00 
_refine.aniso_B[2][3]                            0.00 
_refine.solvent_model_details                    MASK 
_refine.solvent_model_param_ksol                 ? 
_refine.solvent_model_param_bsol                 ? 
_refine.pdbx_solvent_vdw_probe_radii             1.20 
_refine.pdbx_solvent_ion_probe_radii             0.80 
_refine.pdbx_solvent_shrinkage_radii             0.80 
_refine.pdbx_ls_cross_valid_method               THROUGHOUT 
_refine.details                                  
;HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT. U VALUES REFINED INDIVIDUALLY. RESIDUES B1 AND B21-B30 ARE DISORDERED RESIDUES B1 AND B21-B30 ARE DISORDERED HENCE NOT INCLUDED IN THE MODEL. ONLY THE CALPHA AND CO ATOMS FOR GLUB21 HAVE BEEN MODELLED. TYRB16 IS VERY MOBILE WITH ONLY SOME TERMINAL DENSITY FOR ITS SIDE CHAIN MISSING. THERE IS A LONG TUBULAR ELECTRON DENSITY NEXT TO, FOR EXAMPLE, GLUA4 SIDE CHAIN. AS IT APPEARS ALONG THE 4-FOLD AXIS, DOES NOT REPRESENT ANY CRYSTALLISATION SOLVENT, AND IS NOT A PART OF THE PROTEIN IS HAS BEEN LEFT UNMODELLED.
;
_refine.pdbx_starting_model                      'PDB ENTRY 1MSO' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_stereochemistry_target_values       'MAXIMUM LIKELIHOOD' 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_R_Free_selection_details            RANDOM 
_refine.pdbx_overall_ESU_R                       0.091 
_refine.pdbx_overall_ESU_R_Free                  0.099 
_refine.overall_SU_ML                            0.073 
_refine.pdbx_overall_phase_error                 ? 
_refine.overall_SU_B                             2.283 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.pdbx_number_atoms_protein        309 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         5 
_refine_hist.number_atoms_solvent             31 
_refine_hist.number_atoms_total               345 
_refine_hist.d_res_high                       1.70 
_refine_hist.d_res_low                        28.10 
# 
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 
_refine_ls_restr.pdbx_restraint_function 
r_bond_refined_d             0.025  0.019  ? 319 'X-RAY DIFFRACTION' ? 
r_bond_other_d               ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_angle_refined_deg          2.545  1.972  ? 434 'X-RAY DIFFRACTION' ? 
r_angle_other_deg            ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_dihedral_angle_1_deg       6.505  5.000  ? 39  'X-RAY DIFFRACTION' ? 
r_dihedral_angle_2_deg       42.358 26.429 ? 14  'X-RAY DIFFRACTION' ? 
r_dihedral_angle_3_deg       14.982 15.000 ? 50  'X-RAY DIFFRACTION' ? 
r_dihedral_angle_4_deg       ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_chiral_restr               0.173  0.200  ? 51  'X-RAY DIFFRACTION' ? 
r_gen_planes_refined         0.013  0.020  ? 232 'X-RAY DIFFRACTION' ? 
r_gen_planes_other           ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_nbd_refined                ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_nbd_other                  ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_nbtor_refined              ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_nbtor_other                ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_xyhbond_nbd_refined        ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_xyhbond_nbd_other          ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_metal_ion_refined          ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_metal_ion_other            ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_vdw_refined       ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_vdw_other         ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_hbond_refined     ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_hbond_other       ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_metal_ion_refined ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_symmetry_metal_ion_other   ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_mcbond_it                  5.011  2.948  ? 162 'X-RAY DIFFRACTION' ? 
r_mcbond_other               ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_mcangle_it                 7.894  4.341  ? 199 'X-RAY DIFFRACTION' ? 
r_scbond_it                  7.256  3.856  ? 157 'X-RAY DIFFRACTION' ? 
r_scangle_it                 ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_rigid_bond_restr           ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_sphericity_free            ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
r_sphericity_bonded          ?      ?      ? ?   'X-RAY DIFFRACTION' ? 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.pdbx_total_number_of_bins_used   20 
_refine_ls_shell.d_res_high                       1.700 
_refine_ls_shell.d_res_low                        1.744 
_refine_ls_shell.number_reflns_R_work             367 
_refine_ls_shell.R_factor_R_work                  0.197 
_refine_ls_shell.percent_reflns_obs               99.74 
_refine_ls_shell.R_factor_R_free                  0.398 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.percent_reflns_R_free            ? 
_refine_ls_shell.number_reflns_R_free             16 
_refine_ls_shell.number_reflns_all                ? 
_refine_ls_shell.R_factor_all                     ? 
# 
_struct.entry_id                  3ZI3 
_struct.title                     'Crystal structure of the B24His-insulin - human analogue' 
_struct.pdbx_descriptor           INSULIN 
_struct.pdbx_model_details        ? 
_struct.pdbx_CASP_flag            ? 
_struct.pdbx_model_type_details   ? 
# 
_struct_keywords.entry_id        3ZI3 
_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 ? 
C N N 3 ? 
D N N 4 ? 
E N N 4 ? 
# 
_struct_biol.id   1 
# 
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 
HELX_P HELX_P1 1 GLY A 1  ? CYS A 7  ? GLY A 1  CYS A 7  1 ? 7  
HELX_P HELX_P2 2 SER A 12 ? ASN A 18 ? SER A 12 ASN A 18 1 ? 7  
HELX_P HELX_P3 3 GLY B 8  ? GLY B 20 ? GLY B 8  GLY B 20 1 ? 13 
# 
_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 
disulf1 disulf ? A CYS 6  SG ? ? ? 1_555 A CYS 11 SG ? ? A CYS 6  A CYS 11 1_555 ? ? ? ? ? ? ? 2.102 ? 
disulf2 disulf ? A CYS 7  SG ? ? ? 1_555 B CYS 7  SG ? ? A CYS 7  B CYS 7  1_555 ? ? ? ? ? ? ? 2.122 ? 
disulf3 disulf ? A CYS 20 SG ? ? ? 1_555 B CYS 19 SG ? ? A CYS 20 B CYS 19 1_555 ? ? ? ? ? ? ? 1.951 ? 
# 
_struct_conn_type.id          disulf 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
_struct_site.id                   AC1 
_struct_site.details              'BINDING SITE FOR RESIDUE SO4 A 1022' 
_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 7 GLY A 1  ? GLY A 1    . . 4_555 ? 
2 AC1 7 GLY A 1  ? GLY A 1    . . 1_555 ? 
3 AC1 7 ILE A 2  ? ILE A 2    . . 4_555 ? 
4 AC1 7 VAL A 3  ? VAL A 3    . . 4_555 ? 
5 AC1 7 GLU A 4  ? GLU A 4    . . 4_555 ? 
6 AC1 7 TYR A 19 ? TYR A 19   . . 1_555 ? 
7 AC1 7 HOH D .  ? HOH A 2019 . . 4_555 ? 
# 
_database_PDB_matrix.entry_id          3ZI3 
_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                    3ZI3 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.017406 
_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]   0.017406 
_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]   0.017793 
_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 
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.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   N N   . GLY A 1 1  ? -3.766  -2.982  -3.560  1.00 30.41  ? ? ? ? ? ? 1    GLY A N   1 
ATOM   2   C CA  . GLY A 1 1  ? -4.340  -2.777  -4.935  1.00 28.20  ? ? ? ? ? ? 1    GLY A CA  1 
ATOM   3   C C   . GLY A 1 1  ? -5.047  -4.075  -5.349  1.00 22.83  ? ? ? ? ? ? 1    GLY A C   1 
ATOM   4   O O   . GLY A 1 1  ? -5.439  -4.861  -4.473  1.00 27.12  ? ? ? ? ? ? 1    GLY A O   1 
ATOM   5   N N   . ILE A 1 2  ? -5.216  -4.189  -6.657  1.00 24.20  ? ? ? ? ? ? 2    ILE A N   1 
ATOM   6   C CA  . ILE A 1 2  ? -6.080  -5.250  -7.238  1.00 22.21  ? ? ? ? ? ? 2    ILE A CA  1 
ATOM   7   C C   . ILE A 1 2  ? -5.545  -6.657  -6.942  1.00 22.71  ? ? ? ? ? ? 2    ILE A C   1 
ATOM   8   O O   . ILE A 1 2  ? -6.363  -7.554  -6.654  1.00 22.07  ? ? ? ? ? ? 2    ILE A O   1 
ATOM   9   C CB  . ILE A 1 2  ? -6.309  -5.039  -8.718  1.00 22.82  ? ? ? ? ? ? 2    ILE A CB  1 
ATOM   10  C CG1 . ILE A 1 2  ? -7.502  -5.913  -9.119  1.00 25.03  ? ? ? ? ? ? 2    ILE A CG1 1 
ATOM   11  C CG2 . ILE A 1 2  ? -4.993  -5.259  -9.552  1.00 26.40  ? ? ? ? ? ? 2    ILE A CG2 1 
ATOM   12  C CD1 . ILE A 1 2  ? -7.775  -5.760  -10.625 1.00 29.63  ? ? ? ? ? ? 2    ILE A CD1 1 
ATOM   13  N N   . VAL A 1 3  ? -4.241  -6.824  -6.903  1.00 23.49  ? ? ? ? ? ? 3    VAL A N   1 
ATOM   14  C CA  . VAL A 1 3  ? -3.729  -8.168  -6.601  1.00 21.07  ? ? ? ? ? ? 3    VAL A CA  1 
ATOM   15  C C   . VAL A 1 3  ? -3.964  -8.551  -5.155  1.00 21.15  ? ? ? ? ? ? 3    VAL A C   1 
ATOM   16  O O   . VAL A 1 3  ? -4.387  -9.667  -4.856  1.00 24.51  ? ? ? ? ? ? 3    VAL A O   1 
ATOM   17  C CB  . VAL A 1 3  ? -2.245  -8.361  -7.112  1.00 22.82  ? ? ? ? ? ? 3    VAL A CB  1 
ATOM   18  C CG1 . VAL A 1 3  ? -1.679  -9.730  -6.666  1.00 26.92  ? ? ? ? ? ? 3    VAL A CG1 1 
ATOM   19  C CG2 . VAL A 1 3  ? -2.237  -8.327  -8.636  1.00 26.19  ? ? ? ? ? ? 3    VAL A CG2 1 
ATOM   20  N N   . GLU A 1 4  ? -3.712  -7.652  -4.199  1.00 24.83  ? ? ? ? ? ? 4    GLU A N   1 
ATOM   21  C CA  . GLU A 1 4  ? -4.017  -7.878  -2.818  1.00 22.79  ? ? ? ? ? ? 4    GLU A CA  1 
ATOM   22  C C   . GLU A 1 4  ? -5.534  -8.147  -2.560  1.00 21.59  ? ? ? ? ? ? 4    GLU A C   1 
ATOM   23  O O   . GLU A 1 4  ? -5.928  -9.061  -1.788  1.00 25.37  ? ? ? ? ? ? 4    GLU A O   1 
ATOM   24  C CB  . GLU A 1 4  ? -3.587  -6.636  -2.018  1.00 25.00  ? ? ? ? ? ? 4    GLU A CB  1 
ATOM   25  C CG  . GLU A 1 4  ? -3.795  -6.859  -0.519  1.00 31.96  ? ? ? ? ? ? 4    GLU A CG  1 
ATOM   26  C CD  . GLU A 1 4  ? -3.279  -5.631  0.297   1.00 49.51  ? ? ? ? ? ? 4    GLU A CD  1 
ATOM   27  O OE1 . GLU A 1 4  ? -2.554  -4.764  -0.287  1.00 52.71  ? ? ? ? ? ? 4    GLU A OE1 1 
ATOM   28  O OE2 . GLU A 1 4  ? -3.629  -5.493  1.497   1.00 43.10  ? ? ? ? ? ? 4    GLU A OE2 1 
ATOM   29  N N   . GLN A 1 5  ? -6.353  -7.385  -3.274  1.00 22.61  ? ? ? ? ? ? 5    GLN A N   1 
ATOM   30  C CA  . GLN A 1 5  ? -7.803  -7.518  -2.988  1.00 20.09  ? ? ? ? ? ? 5    GLN A CA  1 
ATOM   31  C C   . GLN A 1 5  ? -8.442  -8.723  -3.592  1.00 23.17  ? ? ? ? ? ? 5    GLN A C   1 
ATOM   32  O O   . GLN A 1 5  ? -9.397  -9.270  -3.053  1.00 25.90  ? ? ? ? ? ? 5    GLN A O   1 
ATOM   33  C CB  . GLN A 1 5  ? -8.444  -6.271  -3.581  1.00 24.82  ? ? ? ? ? ? 5    GLN A CB  1 
ATOM   34  C CG  . GLN A 1 5  ? -8.376  -5.194  -2.601  1.00 29.19  ? ? ? ? ? ? 5    GLN A CG  1 
ATOM   35  C CD  . GLN A 1 5  ? -9.053  -3.989  -3.183  1.00 40.67  ? ? ? ? ? ? 5    GLN A CD  1 
ATOM   36  O OE1 . GLN A 1 5  ? -9.475  -3.996  -4.331  1.00 46.00  ? ? ? ? ? ? 5    GLN A OE1 1 
ATOM   37  N NE2 . GLN A 1 5  ? -9.110  -2.952  -2.428  1.00 44.39  ? ? ? ? ? ? 5    GLN A NE2 1 
ATOM   38  N N   . CYS A 1 6  ? -7.943  -9.131  -4.766  1.00 22.82  ? ? ? ? ? ? 6    CYS A N   1 
ATOM   39  C CA  . CYS A 1 6  ? -8.625  -10.164 -5.601  1.00 23.02  ? ? ? ? ? ? 6    CYS A CA  1 
ATOM   40  C C   . CYS A 1 6  ? -7.867  -11.464 -5.736  1.00 22.09  ? ? ? ? ? ? 6    CYS A C   1 
ATOM   41  O O   . CYS A 1 6  ? -8.479  -12.525 -6.033  1.00 23.57  ? ? ? ? ? ? 6    CYS A O   1 
ATOM   42  C CB  . CYS A 1 6  ? -8.880  -9.643  -7.060  1.00 22.05  ? ? ? ? ? ? 6    CYS A CB  1 
ATOM   43  S SG  . CYS A 1 6  ? -10.114 -8.272  -7.092  1.00 27.71  ? ? ? ? ? ? 6    CYS A SG  1 
ATOM   44  N N   . CYS A 1 7  ? -6.540  -11.373 -5.530  1.00 20.62  ? ? ? ? ? ? 7    CYS A N   1 
ATOM   45  C CA  . CYS A 1 7  ? -5.702  -12.548 -5.590  1.00 20.52  ? ? ? ? ? ? 7    CYS A CA  1 
ATOM   46  C C   . CYS A 1 7  ? -5.349  -13.026 -4.204  1.00 23.77  ? ? ? ? ? ? 7    CYS A C   1 
ATOM   47  O O   . CYS A 1 7  ? -5.595  -14.204 -3.930  1.00 25.90  ? ? ? ? ? ? 7    CYS A O   1 
ATOM   48  C CB  . CYS A 1 7  ? -4.471  -12.213 -6.498  1.00 22.36  ? ? ? ? ? ? 7    CYS A CB  1 
ATOM   49  S SG  . CYS A 1 7  ? -3.276  -13.591 -6.456  1.00 28.30  ? ? ? ? ? ? 7    CYS A SG  1 
ATOM   50  N N   . THR A 1 8  ? -4.724  -12.191 -3.329  1.00 23.95  ? ? ? ? ? ? 8    THR A N   1 
ATOM   51  C CA  . THR A 1 8  ? -4.464  -12.634 -1.986  1.00 26.95  ? ? ? ? ? ? 8    THR A CA  1 
ATOM   52  C C   . THR A 1 8  ? -5.710  -12.913 -1.149  1.00 21.63  ? ? ? ? ? ? 8    THR A C   1 
ATOM   53  O O   . THR A 1 8  ? -5.892  -14.009 -0.572  1.00 27.93  ? ? ? ? ? ? 8    THR A O   1 
ATOM   54  C CB  . THR A 1 8  ? -3.594  -11.603 -1.306  1.00 30.97  ? ? ? ? ? ? 8    THR A CB  1 
ATOM   55  O OG1 . THR A 1 8  ? -2.452  -11.410 -2.150  1.00 32.33  ? ? ? ? ? ? 8    THR A OG1 1 
ATOM   56  C CG2 . THR A 1 8  ? -3.143  -12.117 0.040   1.00 30.44  ? ? ? ? ? ? 8    THR A CG2 1 
ATOM   57  N N   . SER A 1 9  ? -6.634  -11.966 -1.194  1.00 24.32  ? ? ? ? ? ? 9    SER A N   1 
ATOM   58  C CA  . SER A 1 9  ? -7.941  -12.085 -0.627  1.00 21.28  ? ? ? ? ? ? 9    SER A CA  1 
ATOM   59  C C   . SER A 1 9  ? -8.957  -12.410 -1.719  1.00 22.94  ? ? ? ? ? ? 9    SER A C   1 
ATOM   60  O O   . SER A 1 9  ? -8.580  -12.522 -2.889  1.00 26.53  ? ? ? ? ? ? 9    SER A O   1 
ATOM   61  C CB  . SER A 1 9  ? -8.271  -10.685 -0.014  1.00 23.36  ? ? ? ? ? ? 9    SER A CB  1 
ATOM   62  O OG  . SER A 1 9  ? -7.621  -10.633 1.242   1.00 25.87  ? ? ? ? ? ? 9    SER A OG  1 
ATOM   63  N N   . ILE A 1 10 ? -10.249 -12.437 -1.380  1.00 23.00  ? ? ? ? ? ? 10   ILE A N   1 
ATOM   64  C CA  . ILE A 1 10 ? -11.353 -12.668 -2.341  1.00 22.08  ? ? ? ? ? ? 10   ILE A CA  1 
ATOM   65  C C   . ILE A 1 10 ? -12.144 -11.375 -2.538  1.00 22.64  ? ? ? ? ? ? 10   ILE A C   1 
ATOM   66  O O   . ILE A 1 10 ? -12.454 -10.699 -1.533  1.00 22.27  ? ? ? ? ? ? 10   ILE A O   1 
ATOM   67  C CB  . ILE A 1 10 ? -12.295 -13.740 -1.845  1.00 23.43  ? ? ? ? ? ? 10   ILE A CB  1 
ATOM   68  C CG1 . ILE A 1 10 ? -11.466 -15.012 -1.757  1.00 28.01  ? ? ? ? ? ? 10   ILE A CG1 1 
ATOM   69  C CG2 . ILE A 1 10 ? -13.553 -13.807 -2.762  1.00 24.33  ? ? ? ? ? ? 10   ILE A CG2 1 
ATOM   70  C CD1 . ILE A 1 10 ? -12.134 -16.123 -1.008  1.00 32.83  ? ? ? ? ? ? 10   ILE A CD1 1 
ATOM   71  N N   . CYS A 1 11 ? -12.312 -10.931 -3.788  1.00 21.67  ? ? ? ? ? ? 11   CYS A N   1 
ATOM   72  C CA  . CYS A 1 11 ? -13.007 -9.637  -4.054  1.00 21.88  ? ? ? ? ? ? 11   CYS A CA  1 
ATOM   73  C C   . CYS A 1 11 ? -14.380 -9.826  -4.678  1.00 23.73  ? ? ? ? ? ? 11   CYS A C   1 
ATOM   74  O O   . CYS A 1 11 ? -14.639 -10.830 -5.279  1.00 28.90  ? ? ? ? ? ? 11   CYS A O   1 
ATOM   75  C CB  . CYS A 1 11 ? -12.217 -8.687  -4.958  1.00 25.41  ? ? ? ? ? ? 11   CYS A CB  1 
ATOM   76  S SG  . CYS A 1 11 ? -11.877 -9.305  -6.600  1.00 30.41  ? ? ? ? ? ? 11   CYS A SG  1 
ATOM   77  N N   . SER A 1 12 ? -15.258 -8.893  -4.445  1.00 26.01  ? ? ? ? ? ? 12   SER A N   1 
ATOM   78  C CA  . SER A 1 12 ? -16.607 -8.937  -5.087  1.00 28.64  ? ? ? ? ? ? 12   SER A CA  1 
ATOM   79  C C   . SER A 1 12 ? -16.613 -8.257  -6.439  1.00 25.84  ? ? ? ? ? ? 12   SER A C   1 
ATOM   80  O O   . SER A 1 12 ? -15.648 -7.590  -6.861  1.00 23.98  ? ? ? ? ? ? 12   SER A O   1 
ATOM   81  C CB  . SER A 1 12 ? -17.602 -8.237  -4.188  1.00 30.88  ? ? ? ? ? ? 12   SER A CB  1 
ATOM   82  O OG  . SER A 1 12 ? -17.219 -6.882  -4.037  1.00 36.41  ? ? ? ? ? ? 12   SER A OG  1 
ATOM   83  N N   . LEU A 1 13 ? -17.685 -8.387  -7.182  1.00 23.20  ? ? ? ? ? ? 13   LEU A N   1 
ATOM   84  C CA  . LEU A 1 13 ? -17.798 -7.815  -8.453  1.00 22.97  ? ? ? ? ? ? 13   LEU A CA  1 
ATOM   85  C C   . LEU A 1 13 ? -17.615 -6.316  -8.307  1.00 21.98  ? ? ? ? ? ? 13   LEU A C   1 
ATOM   86  O O   . LEU A 1 13 ? -16.976 -5.747  -9.178  1.00 22.99  ? ? ? ? ? ? 13   LEU A O   1 
ATOM   87  C CB  . LEU A 1 13 ? -19.232 -8.059  -9.009  1.00 24.81  ? ? ? ? ? ? 13   LEU A CB  1 
ATOM   88  C CG  . LEU A 1 13 ? -19.570 -7.548  -10.407 1.00 28.42  ? ? ? ? ? ? 13   LEU A CG  1 
ATOM   89  C CD1 . LEU A 1 13 ? -18.747 -8.134  -11.533 1.00 29.85  ? ? ? ? ? ? 13   LEU A CD1 1 
ATOM   90  C CD2 . LEU A 1 13 ? -21.073 -7.803  -10.635 1.00 34.57  ? ? ? ? ? ? 13   LEU A CD2 1 
ATOM   91  N N   . TYR A 1 14 ? -18.223 -5.672  -7.339  1.00 27.53  ? ? ? ? ? ? 14   TYR A N   1 
ATOM   92  C CA  . TYR A 1 14 ? -18.126 -4.190  -7.430  1.00 31.65  ? ? ? ? ? ? 14   TYR A CA  1 
ATOM   93  C C   . TYR A 1 14 ? -16.712 -3.670  -7.105  1.00 26.22  ? ? ? ? ? ? 14   TYR A C   1 
ATOM   94  O O   . TYR A 1 14 ? -16.268 -2.709  -7.688  1.00 28.97  ? ? ? ? ? ? 14   TYR A O   1 
ATOM   95  C CB  . TYR A 1 14 ? -19.144 -3.470  -6.528  1.00 45.12  ? ? ? ? ? ? 14   TYR A CB  1 
ATOM   96  C CG  . TYR A 1 14 ? -20.632 -3.870  -6.700  1.00 65.70  ? ? ? ? ? ? 14   TYR A CG  1 
ATOM   97  C CD1 . TYR A 1 14 ? -21.236 -4.053  -7.983  1.00 68.34  ? ? ? ? ? ? 14   TYR A CD1 1 
ATOM   98  C CD2 . TYR A 1 14 ? -21.447 -4.023  -5.552  1.00 87.28  ? ? ? ? ? ? 14   TYR A CD2 1 
ATOM   99  C CE1 . TYR A 1 14 ? -22.582 -4.410  -8.092  1.00 79.15  ? ? ? ? ? ? 14   TYR A CE1 1 
ATOM   100 C CE2 . TYR A 1 14 ? -22.791 -4.364  -5.643  1.00 102.32 ? ? ? ? ? ? 14   TYR A CE2 1 
ATOM   101 C CZ  . TYR A 1 14 ? -23.365 -4.562  -6.896  1.00 110.71 ? ? ? ? ? ? 14   TYR A CZ  1 
ATOM   102 O OH  . TYR A 1 14 ? -24.720 -4.905  -6.894  1.00 120.03 ? ? ? ? ? ? 14   TYR A OH  1 
ATOM   103 N N   . GLN A 1 15 ? -15.957 -4.442  -6.329  1.00 22.59  ? ? ? ? ? ? 15   GLN A N   1 
ATOM   104 C CA  . GLN A 1 15 ? -14.508 -4.132  -6.088  1.00 23.13  ? ? ? ? ? ? 15   GLN A CA  1 
ATOM   105 C C   . GLN A 1 15 ? -13.730 -4.296  -7.303  1.00 23.72  ? ? ? ? ? ? 15   GLN A C   1 
ATOM   106 O O   . GLN A 1 15 ? -12.901 -3.454  -7.655  1.00 25.00  ? ? ? ? ? ? 15   GLN A O   1 
ATOM   107 C CB  . GLN A 1 15 ? -13.943 -5.079  -5.065  1.00 25.94  ? ? ? ? ? ? 15   GLN A CB  1 
ATOM   108 C CG  . GLN A 1 15 ? -13.943 -4.643  -3.701  1.00 30.97  ? ? ? ? ? ? 15   GLN A CG  1 
ATOM   109 C CD  . GLN A 1 15 ? -13.243 -5.767  -2.910  1.00 31.48  ? ? ? ? ? ? 15   GLN A CD  1 
ATOM   110 O OE1 . GLN A 1 15 ? -13.887 -6.833  -2.653  1.00 32.10  ? ? ? ? ? ? 15   GLN A OE1 1 
ATOM   111 N NE2 . GLN A 1 15 ? -11.968 -5.568  -2.559  1.00 26.94  ? ? ? ? ? ? 15   GLN A NE2 1 
ATOM   112 N N   . LEU A 1 16 ? -13.916 -5.416  -8.036  1.00 24.72  ? ? ? ? ? ? 16   LEU A N   1 
ATOM   113 C CA  . LEU A 1 16 ? -13.238 -5.627  -9.266  1.00 23.45  ? ? ? ? ? ? 16   LEU A CA  1 
ATOM   114 C C   . LEU A 1 16 ? -13.519 -4.536  -10.312 1.00 24.46  ? ? ? ? ? ? 16   LEU A C   1 
ATOM   115 O O   . LEU A 1 16 ? -12.562 -4.076  -10.971 1.00 25.76  ? ? ? ? ? ? 16   LEU A O   1 
ATOM   116 C CB  . LEU A 1 16 ? -13.668 -6.974  -9.769  1.00 25.56  ? ? ? ? ? ? 16   LEU A CB  1 
ATOM   117 C CG  . LEU A 1 16 ? -12.738 -7.951  -10.396 1.00 35.50  ? ? ? ? ? ? 16   LEU A CG  1 
ATOM   118 C CD1 . LEU A 1 16 ? -13.585 -8.702  -11.463 1.00 33.38  ? ? ? ? ? ? 16   LEU A CD1 1 
ATOM   119 C CD2 . LEU A 1 16 ? -11.287 -7.585  -10.779 1.00 27.01  ? ? ? ? ? ? 16   LEU A CD2 1 
ATOM   120 N N   . GLU A 1 17 ? -14.787 -4.081  -10.356 1.00 24.66  ? ? ? ? ? ? 17   GLU A N   1 
ATOM   121 C CA  . GLU A 1 17 ? -15.233 -3.079  -11.290 1.00 25.97  ? ? ? ? ? ? 17   GLU A CA  1 
ATOM   122 C C   . GLU A 1 17 ? -14.589 -1.698  -11.024 1.00 25.46  ? ? ? ? ? ? 17   GLU A C   1 
ATOM   123 O O   . GLU A 1 17 ? -14.513 -0.882  -11.940 1.00 26.07  ? ? ? ? ? ? 17   GLU A O   1 
ATOM   124 C CB  . GLU A 1 17 ? -16.780 -2.966  -11.321 1.00 25.49  ? ? ? ? ? ? 17   GLU A CB  1 
ATOM   125 C CG  . GLU A 1 17 ? -17.283 -4.147  -12.182 1.00 30.86  ? ? ? ? ? ? 17   GLU A CG  1 
ATOM   126 C CD  . GLU A 1 17 ? -18.786 -4.218  -12.351 1.00 36.66  ? ? ? ? ? ? 17   GLU A CD  1 
ATOM   127 O OE1 . GLU A 1 17 ? -19.420 -3.538  -11.578 1.00 39.63  ? ? ? ? ? ? 17   GLU A OE1 1 
ATOM   128 O OE2 . GLU A 1 17 ? -19.305 -5.026  -13.199 1.00 44.09  ? ? ? ? ? ? 17   GLU A OE2 1 
ATOM   129 N N   . ASN A 1 18 ? -14.104 -1.497  -9.829  1.00 23.36  ? ? ? ? ? ? 18   ASN A N   1 
ATOM   130 C CA  . ASN A 1 18 ? -13.429 -0.252  -9.567  1.00 22.74  ? ? ? ? ? ? 18   ASN A CA  1 
ATOM   131 C C   . ASN A 1 18 ? -12.162 -0.136  -10.336 1.00 23.13  ? ? ? ? ? ? 18   ASN A C   1 
ATOM   132 O O   . ASN A 1 18 ? -11.640 1.055   -10.532 1.00 25.38  ? ? ? ? ? ? 18   ASN A O   1 
ATOM   133 C CB  . ASN A 1 18 ? -13.107 -0.172  -8.105  1.00 25.22  ? ? ? ? ? ? 18   ASN A CB  1 
ATOM   134 C CG  . ASN A 1 18 ? -14.334 0.061   -7.212  1.00 27.39  ? ? ? ? ? ? 18   ASN A CG  1 
ATOM   135 O OD1 . ASN A 1 18 ? -15.444 0.489   -7.628  1.00 26.77  ? ? ? ? ? ? 18   ASN A OD1 1 
ATOM   136 N ND2 . ASN A 1 18 ? -14.132 -0.255  -5.957  1.00 28.47  ? ? ? ? ? ? 18   ASN A ND2 1 
ATOM   137 N N   . TYR A 1 19 ? -11.623 -1.288  -10.815 1.00 22.60  ? ? ? ? ? ? 19   TYR A N   1 
ATOM   138 C CA  . TYR A 1 19 ? -10.321 -1.293  -11.574 1.00 25.04  ? ? ? ? ? ? 19   TYR A CA  1 
ATOM   139 C C   . TYR A 1 19 ? -10.523 -1.273  -13.080 1.00 26.52  ? ? ? ? ? ? 19   TYR A C   1 
ATOM   140 O O   . TYR A 1 19 ? -9.558  -1.414  -13.811 1.00 31.57  ? ? ? ? ? ? 19   TYR A O   1 
ATOM   141 C CB  . TYR A 1 19 ? -9.456  -2.486  -11.136 1.00 27.07  ? ? ? ? ? ? 19   TYR A CB  1 
ATOM   142 C CG  . TYR A 1 19 ? -9.017  -2.281  -9.703  1.00 25.65  ? ? ? ? ? ? 19   TYR A CG  1 
ATOM   143 C CD1 . TYR A 1 19 ? -7.859  -1.479  -9.408  1.00 27.95  ? ? ? ? ? ? 19   TYR A CD1 1 
ATOM   144 C CD2 . TYR A 1 19 ? -9.705  -2.894  -8.624  1.00 25.73  ? ? ? ? ? ? 19   TYR A CD2 1 
ATOM   145 C CE1 . TYR A 1 19 ? -7.453  -1.286  -8.094  1.00 26.19  ? ? ? ? ? ? 19   TYR A CE1 1 
ATOM   146 C CE2 . TYR A 1 19 ? -9.305  -2.688  -7.289  1.00 27.60  ? ? ? ? ? ? 19   TYR A CE2 1 
ATOM   147 C CZ  . TYR A 1 19 ? -8.158  -1.885  -7.049  1.00 29.37  ? ? ? ? ? ? 19   TYR A CZ  1 
ATOM   148 O OH  . TYR A 1 19 ? -7.795  -1.621  -5.739  1.00 34.13  ? ? ? ? ? ? 19   TYR A OH  1 
ATOM   149 N N   . CYS A 1 20 ? -11.789 -1.188  -13.520 1.00 25.25  ? ? ? ? ? ? 20   CYS A N   1 
ATOM   150 C CA  . CYS A 1 20 ? -12.090 -1.135  -14.986 1.00 27.59  ? ? ? ? ? ? 20   CYS A CA  1 
ATOM   151 C C   . CYS A 1 20 ? -11.349 0.072   -15.646 1.00 39.04  ? ? ? ? ? ? 20   CYS A C   1 
ATOM   152 O O   . CYS A 1 20 ? -11.307 1.152   -15.067 1.00 33.31  ? ? ? ? ? ? 20   CYS A O   1 
ATOM   153 C CB  . CYS A 1 20 ? -13.569 -1.066  -15.251 1.00 26.72  ? ? ? ? ? ? 20   CYS A CB  1 
ATOM   154 S SG  . CYS A 1 20 ? -14.429 -2.681  -14.996 1.00 33.26  ? ? ? ? ? ? 20   CYS A SG  1 
ATOM   155 N N   . ASN A 1 21 ? -10.776 -0.153  -16.835 1.00 51.24  ? ? ? ? ? ? 21   ASN A N   1 
ATOM   156 C CA  . ASN A 1 21 ? -9.659  0.655   -17.460 1.00 83.78  ? ? ? ? ? ? 21   ASN A CA  1 
ATOM   157 C C   . ASN A 1 21 ? -8.393  0.965   -16.579 1.00 104.18 ? ? ? ? ? ? 21   ASN A C   1 
ATOM   158 O O   . ASN A 1 21 ? -8.434  1.739   -15.599 1.00 117.09 ? ? ? ? ? ? 21   ASN A O   1 
ATOM   159 C CB  . ASN A 1 21 ? -10.175 1.888   -18.228 1.00 85.32  ? ? ? ? ? ? 21   ASN A CB  1 
ATOM   160 C CG  . ASN A 1 21 ? -11.288 1.553   -19.210 1.00 86.65  ? ? ? ? ? ? 21   ASN A CG  1 
ATOM   161 O OD1 . ASN A 1 21 ? -12.473 1.740   -18.896 1.00 91.17  ? ? ? ? ? ? 21   ASN A OD1 1 
ATOM   162 N ND2 . ASN A 1 21 ? -10.919 1.056   -20.401 1.00 90.08  ? ? ? ? ? ? 21   ASN A ND2 1 
ATOM   163 O OXT . ASN A 1 21 ? -7.285  0.422   -16.817 1.00 113.43 ? ? ? ? ? ? 21   ASN A OXT 1 
ATOM   164 N N   . VAL B 2 2  ? -14.247 -24.994 -5.216  1.00 57.65  ? ? ? ? ? ? 2    VAL B N   1 
ATOM   165 C CA  . VAL B 2 2  ? -14.111 -23.763 -6.086  1.00 57.08  ? ? ? ? ? ? 2    VAL B CA  1 
ATOM   166 C C   . VAL B 2 2  ? -13.229 -22.657 -5.468  1.00 50.33  ? ? ? ? ? ? 2    VAL B C   1 
ATOM   167 O O   . VAL B 2 2  ? -13.591 -21.987 -4.468  1.00 54.38  ? ? ? ? ? ? 2    VAL B O   1 
ATOM   168 C CB  . VAL B 2 2  ? -15.496 -23.199 -6.561  1.00 58.56  ? ? ? ? ? ? 2    VAL B CB  1 
ATOM   169 C CG1 . VAL B 2 2  ? -15.394 -21.889 -7.356  1.00 51.62  ? ? ? ? ? ? 2    VAL B CG1 1 
ATOM   170 C CG2 . VAL B 2 2  ? -16.175 -24.242 -7.441  1.00 66.21  ? ? ? ? ? ? 2    VAL B CG2 1 
ATOM   171 N N   . ASN B 2 3  ? -12.106 -22.462 -6.139  1.00 49.52  ? ? ? ? ? ? 3    ASN B N   1 
ATOM   172 C CA  . ASN B 2 3  ? -11.200 -21.345 -5.873  1.00 44.71  ? ? ? ? ? ? 3    ASN B CA  1 
ATOM   173 C C   . ASN B 2 3  ? -11.803 -19.949 -6.249  1.00 36.58  ? ? ? ? ? ? 3    ASN B C   1 
ATOM   174 O O   . ASN B 2 3  ? -12.163 -19.720 -7.391  1.00 37.83  ? ? ? ? ? ? 3    ASN B O   1 
ATOM   175 C CB  . ASN B 2 3  ? -9.874  -21.624 -6.551  1.00 38.54  ? ? ? ? ? ? 3    ASN B CB  1 
ATOM   176 C CG  . ASN B 2 3  ? -8.866  -20.559 -6.247  1.00 45.36  ? ? ? ? ? ? 3    ASN B CG  1 
ATOM   177 O OD1 . ASN B 2 3  ? -9.071  -19.723 -5.339  1.00 38.96  ? ? ? ? ? ? 3    ASN B OD1 1 
ATOM   178 N ND2 . ASN B 2 3  ? -7.814  -20.515 -7.054  1.00 52.56  ? ? ? ? ? ? 3    ASN B ND2 1 
ATOM   179 N N   . GLN B 2 4  ? -11.951 -19.065 -5.279  1.00 30.74  ? ? ? ? ? ? 4    GLN B N   1 
ATOM   180 C CA  . GLN B 2 4  ? -12.514 -17.784 -5.548  1.00 29.39  ? ? ? ? ? ? 4    GLN B CA  1 
ATOM   181 C C   . GLN B 2 4  ? -11.484 -16.679 -5.641  1.00 25.01  ? ? ? ? ? ? 4    GLN B C   1 
ATOM   182 O O   . GLN B 2 4  ? -11.862 -15.477 -5.850  1.00 26.63  ? ? ? ? ? ? 4    GLN B O   1 
ATOM   183 C CB  . GLN B 2 4  ? -13.542 -17.463 -4.529  1.00 38.11  ? ? ? ? ? ? 4    GLN B CB  1 
ATOM   184 C CG  . GLN B 2 4  ? -14.791 -18.271 -4.853  1.00 41.67  ? ? ? ? ? ? 4    GLN B CG  1 
ATOM   185 C CD  . GLN B 2 4  ? -15.712 -18.478 -3.685  1.00 59.76  ? ? ? ? ? ? 4    GLN B CD  1 
ATOM   186 O OE1 . GLN B 2 4  ? -15.747 -17.675 -2.757  1.00 59.76  ? ? ? ? ? ? 4    GLN B OE1 1 
ATOM   187 N NE2 . GLN B 2 4  ? -16.505 -19.559 -3.740  1.00 69.33  ? ? ? ? ? ? 4    GLN B NE2 1 
ATOM   188 N N   . HIS B 2 5  ? -10.223 -17.085 -5.576  1.00 27.28  ? ? ? ? ? ? 5    HIS B N   1 
ATOM   189 C CA  . HIS B 2 5  ? -9.154  -16.116 -5.811  1.00 27.91  ? ? ? ? ? ? 5    HIS B CA  1 
ATOM   190 C C   . HIS B 2 5  ? -8.867  -15.912 -7.271  1.00 24.13  ? ? ? ? ? ? 5    HIS B C   1 
ATOM   191 O O   . HIS B 2 5  ? -8.971  -16.865 -8.015  1.00 31.18  ? ? ? ? ? ? 5    HIS B O   1 
ATOM   192 C CB  . HIS B 2 5  ? -7.871  -16.585 -5.135  1.00 26.18  ? ? ? ? ? ? 5    HIS B CB  1 
ATOM   193 C CG  . HIS B 2 5  ? -8.004  -16.639 -3.645  1.00 28.93  ? ? ? ? ? ? 5    HIS B CG  1 
ATOM   194 N ND1 . HIS B 2 5  ? -8.461  -17.764 -2.972  1.00 35.39  ? ? ? ? ? ? 5    HIS B ND1 1 
ATOM   195 C CD2 . HIS B 2 5  ? -7.765  -15.712 -2.699  1.00 24.23  ? ? ? ? ? ? 5    HIS B CD2 1 
ATOM   196 C CE1 . HIS B 2 5  ? -8.487  -17.509 -1.671  1.00 30.09  ? ? ? ? ? ? 5    HIS B CE1 1 
ATOM   197 N NE2 . HIS B 2 5  ? -8.021  -16.292 -1.483  1.00 30.68  ? ? ? ? ? ? 5    HIS B NE2 1 
ATOM   198 N N   . LEU B 2 6  ? -8.488  -14.705 -7.653  1.00 21.48  ? ? ? ? ? ? 6    LEU B N   1 
ATOM   199 C CA  . LEU B 2 6  ? -8.259  -14.421 -9.049  1.00 19.90  ? ? ? ? ? ? 6    LEU B CA  1 
ATOM   200 C C   . LEU B 2 6  ? -6.876  -13.857 -9.216  1.00 24.79  ? ? ? ? ? ? 6    LEU B C   1 
ATOM   201 O O   . LEU B 2 6  ? -6.595  -12.740 -8.736  1.00 25.29  ? ? ? ? ? ? 6    LEU B O   1 
ATOM   202 C CB  . LEU B 2 6  ? -9.238  -13.397 -9.469  1.00 24.36  ? ? ? ? ? ? 6    LEU B CB  1 
ATOM   203 C CG  . LEU B 2 6  ? -10.769 -13.789 -9.530  1.00 26.35  ? ? ? ? ? ? 6    LEU B CG  1 
ATOM   204 C CD1 . LEU B 2 6  ? -11.626 -12.535 -9.777  1.00 26.49  ? ? ? ? ? ? 6    LEU B CD1 1 
ATOM   205 C CD2 . LEU B 2 6  ? -11.012 -14.759 -10.666 1.00 29.67  ? ? ? ? ? ? 6    LEU B CD2 1 
ATOM   206 N N   . CYS B 2 7  ? -6.028  -14.655 -9.803  1.00 23.98  ? ? ? ? ? ? 7    CYS B N   1 
ATOM   207 C CA  . CYS B 2 7  ? -4.606  -14.265 -9.890  1.00 26.56  ? ? ? ? ? ? 7    CYS B CA  1 
ATOM   208 C C   . CYS B 2 7  ? -4.081  -14.307 -11.321 1.00 26.62  ? ? ? ? ? ? 7    CYS B C   1 
ATOM   209 O O   . CYS B 2 7  ? -4.464  -15.133 -12.096 1.00 25.70  ? ? ? ? ? ? 7    CYS B O   1 
ATOM   210 C CB  . CYS B 2 7  ? -3.789  -15.278 -9.061  1.00 27.41  ? ? ? ? ? ? 7    CYS B CB  1 
ATOM   211 S SG  . CYS B 2 7  ? -4.263  -15.279 -7.280  1.00 30.52  ? ? ? ? ? ? 7    CYS B SG  1 
ATOM   212 N N   . GLY B 2 8  ? -3.069  -13.513 -11.604 1.00 24.75  ? ? ? ? ? ? 8    GLY B N   1 
ATOM   213 C CA  . GLY B 2 8  ? -2.381  -13.694 -12.904 1.00 27.59  ? ? ? ? ? ? 8    GLY B CA  1 
ATOM   214 C C   . GLY B 2 8  ? -3.369  -13.593 -14.055 1.00 26.29  ? ? ? ? ? ? 8    GLY B C   1 
ATOM   215 O O   . GLY B 2 8  ? -4.208  -12.678 -14.100 1.00 24.42  ? ? ? ? ? ? 8    GLY B O   1 
ATOM   216 N N   . SER B 2 9  ? -3.246  -14.492 -15.019 1.00 25.38  ? ? ? ? ? ? 9    SER B N   1 
ATOM   217 C CA  . SER B 2 9  ? -4.069  -14.250 -16.196 1.00 29.72  ? ? ? ? ? ? 9    SER B CA  1 
ATOM   218 C C   . SER B 2 9  ? -5.572  -14.514 -15.894 1.00 25.54  ? ? ? ? ? ? 9    SER B C   1 
ATOM   219 O O   . SER B 2 9  ? -6.415  -13.969 -16.605 1.00 28.33  ? ? ? ? ? ? 9    SER B O   1 
ATOM   220 C CB  . SER B 2 9  ? -3.592  -15.105 -17.372 1.00 33.29  ? ? ? ? ? ? 9    SER B CB  1 
ATOM   221 O OG  . SER B 2 9  ? -3.856  -16.414 -16.950 1.00 39.20  ? ? ? ? ? ? 9    SER B OG  1 
ATOM   222 N N   . HIS B 2 10 ? -5.943  -15.277 -14.847 1.00 25.28  ? ? ? ? ? ? 10   HIS B N   1 
ATOM   223 C CA  . HIS B 2 10 ? -7.355  -15.366 -14.425 1.00 26.94  ? ? ? ? ? ? 10   HIS B CA  1 
ATOM   224 C C   . HIS B 2 10 ? -7.882  -14.040 -13.950 1.00 21.45  ? ? ? ? ? ? 10   HIS B C   1 
ATOM   225 O O   . HIS B 2 10 ? -9.059  -13.715 -14.182 1.00 23.63  ? ? ? ? ? ? 10   HIS B O   1 
ATOM   226 C CB  . HIS B 2 10 ? -7.519  -16.395 -13.297 1.00 27.39  ? ? ? ? ? ? 10   HIS B CB  1 
ATOM   227 C CG  . HIS B 2 10 ? -7.051  -17.761 -13.672 1.00 43.04  ? ? ? ? ? ? 10   HIS B CG  1 
ATOM   228 N ND1 . HIS B 2 10 ? -7.636  -18.498 -14.683 1.00 44.29  ? ? ? ? ? ? 10   HIS B ND1 1 
ATOM   229 C CD2 . HIS B 2 10 ? -6.012  -18.503 -13.212 1.00 53.94  ? ? ? ? ? ? 10   HIS B CD2 1 
ATOM   230 C CE1 . HIS B 2 10 ? -6.992  -19.643 -14.812 1.00 46.54  ? ? ? ? ? ? 10   HIS B CE1 1 
ATOM   231 N NE2 . HIS B 2 10 ? -5.984  -19.658 -13.954 1.00 51.64  ? ? ? ? ? ? 10   HIS B NE2 1 
ATOM   232 N N   . LEU B 2 11 ? -7.056  -13.189 -13.348 1.00 25.23  ? ? ? ? ? ? 11   LEU B N   1 
ATOM   233 C CA  . LEU B 2 11 ? -7.516  -11.878 -12.919 1.00 23.93  ? ? ? ? ? ? 11   LEU B CA  1 
ATOM   234 C C   . LEU B 2 11 ? -7.751  -10.990 -14.144 1.00 21.49  ? ? ? ? ? ? 11   LEU B C   1 
ATOM   235 O O   . LEU B 2 11 ? -8.748  -10.220 -14.277 1.00 24.43  ? ? ? ? ? ? 11   LEU B O   1 
ATOM   236 C CB  . LEU B 2 11 ? -6.441  -11.259 -11.993 1.00 22.20  ? ? ? ? ? ? 11   LEU B CB  1 
ATOM   237 C CG  . LEU B 2 11 ? -6.812  -9.825  -11.512 1.00 24.79  ? ? ? ? ? ? 11   LEU B CG  1 
ATOM   238 C CD1 . LEU B 2 11 ? -8.195  -9.823  -10.850 1.00 21.05  ? ? ? ? ? ? 11   LEU B CD1 1 
ATOM   239 C CD2 . LEU B 2 11 ? -5.762  -9.472  -10.486 1.00 24.39  ? ? ? ? ? ? 11   LEU B CD2 1 
ATOM   240 N N   . VAL B 2 12 ? -6.817  -11.069 -15.103 1.00 23.63  ? ? ? ? ? ? 12   VAL B N   1 
ATOM   241 C CA  . VAL B 2 12 ? -6.942  -10.284 -16.366 1.00 23.53  ? ? ? ? ? ? 12   VAL B CA  1 
ATOM   242 C C   . VAL B 2 12 ? -8.254  -10.760 -17.109 1.00 22.35  ? ? ? ? ? ? 12   VAL B C   1 
ATOM   243 O O   . VAL B 2 12 ? -9.030  -9.895  -17.592 1.00 26.59  ? ? ? ? ? ? 12   VAL B O   1 
ATOM   244 C CB  . VAL B 2 12 ? -5.671  -10.391 -17.283 1.00 31.03  ? ? ? ? ? ? 12   VAL B CB  1 
ATOM   245 C CG1 . VAL B 2 12 ? -5.878  -9.576  -18.576 1.00 33.35  ? ? ? ? ? ? 12   VAL B CG1 1 
ATOM   246 C CG2 . VAL B 2 12 ? -4.523  -9.781  -16.515 1.00 33.23  ? ? ? ? ? ? 12   VAL B CG2 1 
ATOM   247 N N   . GLU B 2 13 ? -8.502  -12.061 -17.134 1.00 23.90  ? ? ? ? ? ? 13   GLU B N   1 
ATOM   248 C CA  . GLU B 2 13 ? -9.687  -12.549 -17.850 1.00 28.01  ? ? ? ? ? ? 13   GLU B CA  1 
ATOM   249 C C   . GLU B 2 13 ? -10.954 -12.073 -17.143 1.00 24.37  ? ? ? ? ? ? 13   GLU B C   1 
ATOM   250 O O   . GLU B 2 13 ? -11.921 -11.649 -17.796 1.00 27.61  ? ? ? ? ? ? 13   GLU B O   1 
ATOM   251 C CB  . GLU B 2 13 ? -9.649  -14.084 -17.891 1.00 28.85  ? ? ? ? ? ? 13   GLU B CB  1 
ATOM   252 C CG  . GLU B 2 13 ? -10.977 -14.849 -18.197 1.00 45.16  ? ? ? ? ? ? 13   GLU B CG  1 
ATOM   253 C CD  . GLU B 2 13 ? -11.921 -14.295 -19.306 1.00 56.40  ? ? ? ? ? ? 13   GLU B CD  1 
ATOM   254 O OE1 . GLU B 2 13 ? -11.485 -13.547 -20.255 1.00 53.43  ? ? ? ? ? ? 13   GLU B OE1 1 
ATOM   255 O OE2 . GLU B 2 13 ? -13.156 -14.636 -19.230 1.00 49.63  ? ? ? ? ? ? 13   GLU B OE2 1 
ATOM   256 N N   . ALA B 2 14 ? -10.956 -12.103 -15.784 1.00 25.35  ? ? ? ? ? ? 14   ALA B N   1 
ATOM   257 C CA  . ALA B 2 14 ? -12.087 -11.530 -15.058 1.00 24.27  ? ? ? ? ? ? 14   ALA B CA  1 
ATOM   258 C C   . ALA B 2 14 ? -12.346 -10.066 -15.386 1.00 23.12  ? ? ? ? ? ? 14   ALA B C   1 
ATOM   259 O O   . ALA B 2 14 ? -13.493 -9.622  -15.482 1.00 24.99  ? ? ? ? ? ? 14   ALA B O   1 
ATOM   260 C CB  . ALA B 2 14 ? -11.962 -11.708 -13.566 1.00 22.58  ? ? ? ? ? ? 14   ALA B CB  1 
ATOM   261 N N   . LEU B 2 15 ? -11.304 -9.242  -15.451 1.00 23.43  ? ? ? ? ? ? 15   LEU B N   1 
ATOM   262 C CA  . LEU B 2 15 ? -11.457 -7.824  -15.820 1.00 26.98  ? ? ? ? ? ? 15   LEU B CA  1 
ATOM   263 C C   . LEU B 2 15 ? -11.984 -7.625  -17.245 1.00 27.51  ? ? ? ? ? ? 15   LEU B C   1 
ATOM   264 O O   . LEU B 2 15 ? -12.962 -6.817  -17.463 1.00 29.22  ? ? ? ? ? ? 15   LEU B O   1 
ATOM   265 C CB  . LEU B 2 15 ? -10.114 -7.090  -15.737 1.00 30.62  ? ? ? ? ? ? 15   LEU B CB  1 
ATOM   266 C CG  . LEU B 2 15 ? -9.816  -6.706  -14.326 1.00 27.59  ? ? ? ? ? ? 15   LEU B CG  1 
ATOM   267 C CD1 . LEU B 2 15 ? -8.346  -6.330  -14.332 1.00 30.65  ? ? ? ? ? ? 15   LEU B CD1 1 
ATOM   268 C CD2 . LEU B 2 15 ? -10.645 -5.510  -13.824 1.00 25.83  ? ? ? ? ? ? 15   LEU B CD2 1 
ATOM   269 N N   . TYR B 2 16 ? -11.486 -8.454  -18.151 1.00 27.55  ? ? ? ? ? ? 16   TYR B N   1 
ATOM   270 C CA  . TYR B 2 16 ? -11.945 -8.398  -19.538 1.00 29.92  ? ? ? ? ? ? 16   TYR B CA  1 
ATOM   271 C C   . TYR B 2 16 ? -13.402 -8.759  -19.499 1.00 27.62  ? ? ? ? ? ? 16   TYR B C   1 
ATOM   272 O O   . TYR B 2 16 ? -14.191 -8.125  -20.171 1.00 32.74  ? ? ? ? ? ? 16   TYR B O   1 
ATOM   273 C CB  . TYR B 2 16 ? -11.302 -9.512  -20.345 1.00 35.70  ? ? ? ? ? ? 16   TYR B CB  1 
ATOM   274 C CG  . TYR B 2 16 ? -9.908  -9.173  -20.812 1.00 47.27  ? ? ? ? ? ? 16   TYR B CG  1 
ATOM   275 C CD1 . TYR B 2 16 ? -9.368  -7.890  -20.574 1.00 54.64  ? ? ? ? ? ? 16   TYR B CD1 1 
ATOM   276 C CD2 . TYR B 2 16 ? -9.119  -10.126 -21.451 1.00 53.78  ? ? ? ? ? ? 16   TYR B CD2 1 
ATOM   277 C CE1 . TYR B 2 16 ? -8.082  -7.546  -20.966 1.00 69.76  ? ? ? ? ? ? 16   TYR B CE1 1 
ATOM   278 C CE2 . TYR B 2 16 ? -7.820  -9.807  -21.848 1.00 78.87  ? ? ? ? ? ? 16   TYR B CE2 1 
ATOM   279 C CZ  . TYR B 2 16 ? -7.306  -8.513  -21.610 1.00 82.99  ? ? ? ? ? ? 16   TYR B CZ  1 
ATOM   280 O OH  . TYR B 2 16 ? -6.013  -8.175  -22.007 1.00 105.43 ? ? ? ? ? ? 16   TYR B OH  1 
ATOM   281 N N   . LEU B 2 17 ? -13.775 -9.809  -18.772 1.00 29.17  ? ? ? ? ? ? 17   LEU B N   1 
ATOM   282 C CA  . LEU B 2 17 ? -15.219 -10.117 -18.690 1.00 28.16  ? ? ? ? ? ? 17   LEU B CA  1 
ATOM   283 C C   . LEU B 2 17 ? -16.122 -9.028  -18.124 1.00 29.86  ? ? ? ? ? ? 17   LEU B C   1 
ATOM   284 O O   . LEU B 2 17 ? -17.185 -8.693  -18.699 1.00 30.22  ? ? ? ? ? ? 17   LEU B O   1 
ATOM   285 C CB  . LEU B 2 17 ? -15.409 -11.393 -17.855 1.00 29.81  ? ? ? ? ? ? 17   LEU B CB  1 
ATOM   286 C CG  . LEU B 2 17 ? -16.789 -11.993 -17.659 1.00 34.80  ? ? ? ? ? ? 17   LEU B CG  1 
ATOM   287 C CD1 . LEU B 2 17 ? -17.418 -12.531 -18.966 1.00 35.53  ? ? ? ? ? ? 17   LEU B CD1 1 
ATOM   288 C CD2 . LEU B 2 17 ? -16.674 -13.104 -16.572 1.00 32.97  ? ? ? ? ? ? 17   LEU B CD2 1 
ATOM   289 N N   . VAL B 2 18 ? -15.816 -8.547  -16.922 1.00 26.40  ? ? ? ? ? ? 18   VAL B N   1 
ATOM   290 C CA  . VAL B 2 18 ? -16.720 -7.608  -16.270 1.00 29.33  ? ? ? ? ? ? 18   VAL B CA  1 
ATOM   291 C C   . VAL B 2 18 ? -16.669 -6.165  -16.751 1.00 30.77  ? ? ? ? ? ? 18   VAL B C   1 
ATOM   292 O O   . VAL B 2 18 ? -17.647 -5.424  -16.580 1.00 41.38  ? ? ? ? ? ? 18   VAL B O   1 
ATOM   293 C CB  . VAL B 2 18 ? -16.623 -7.702  -14.736 1.00 29.17  ? ? ? ? ? ? 18   VAL B CB  1 
ATOM   294 C CG1 . VAL B 2 18 ? -16.815 -9.137  -14.253 1.00 27.93  ? ? ? ? ? ? 18   VAL B CG1 1 
ATOM   295 C CG2 . VAL B 2 18 ? -15.355 -7.047  -14.210 1.00 28.17  ? ? ? ? ? ? 18   VAL B CG2 1 
ATOM   296 N N   . CYS B 2 19 ? -15.568 -5.765  -17.355 1.00 27.98  ? ? ? ? ? ? 19   CYS B N   1 
ATOM   297 C CA  . CYS B 2 19 ? -15.342 -4.390  -17.802 1.00 31.08  ? ? ? ? ? ? 19   CYS B CA  1 
ATOM   298 C C   . CYS B 2 19 ? -15.682 -4.271  -19.266 1.00 42.25  ? ? ? ? ? ? 19   CYS B C   1 
ATOM   299 O O   . CYS B 2 19 ? -15.809 -3.155  -19.769 1.00 43.66  ? ? ? ? ? ? 19   CYS B O   1 
ATOM   300 C CB  . CYS B 2 19 ? -13.890 -3.978  -17.681 1.00 28.65  ? ? ? ? ? ? 19   CYS B CB  1 
ATOM   301 S SG  . CYS B 2 19 ? -13.392 -4.055  -15.914 1.00 29.95  ? ? ? ? ? ? 19   CYS B SG  1 
ATOM   302 N N   . GLY B 2 20 ? -15.749 -5.437  -19.917 1.00 48.63  ? ? ? ? ? ? 20   GLY B N   1 
ATOM   303 C CA  . GLY B 2 20 ? -16.021 -5.596  -21.336 1.00 57.73  ? ? ? ? ? ? 20   GLY B CA  1 
ATOM   304 C C   . GLY B 2 20 ? -14.871 -5.106  -22.203 1.00 66.11  ? ? ? ? ? ? 20   GLY B C   1 
ATOM   305 O O   . GLY B 2 20 ? -15.094 -4.796  -23.381 1.00 88.45  ? ? ? ? ? ? 20   GLY B O   1 
ATOM   306 N N   . GLU B 2 21 ? -13.653 -5.009  -21.662 1.00 65.39  ? ? ? ? ? ? 21   GLU B N   1 
ATOM   307 C CA  . GLU B 2 21 ? -12.506 -4.639  -22.502 1.00 66.85  ? ? ? ? ? ? 21   GLU B CA  1 
ATOM   308 C C   . GLU B 2 21 ? -11.218 -4.831  -21.743 1.00 65.07  ? ? ? ? ? ? 21   GLU B C   1 
ATOM   309 O O   . GLU B 2 21 ? -11.134 -4.448  -20.585 1.00 72.92  ? ? ? ? ? ? 21   GLU B O   1 
HETATM 310 S S   . SO4 C 3 .  ? -4.788  1.240   -5.771  1.00 39.74  ? ? ? ? ? ? 1022 SO4 A S   1 
HETATM 311 O O1  . SO4 C 3 .  ? -5.270  2.048   -4.659  1.00 31.50  ? ? ? ? ? ? 1022 SO4 A O1  1 
HETATM 312 O O2  . SO4 C 3 .  ? -3.317  0.907   -5.726  1.00 48.83  ? ? ? ? ? ? 1022 SO4 A O2  1 
HETATM 313 O O3  . SO4 C 3 .  ? -4.860  1.883   -7.087  1.00 39.70  ? ? ? ? ? ? 1022 SO4 A O3  1 
HETATM 314 O O4  . SO4 C 3 .  ? -5.515  -0.035  -5.646  1.00 48.90  ? ? ? ? ? ? 1022 SO4 A O4  1 
HETATM 315 O O   . HOH D 4 .  ? -4.012  -1.985  -8.116  1.00 36.18  ? ? ? ? ? ? 2001 HOH A O   1 
HETATM 316 O O   . HOH D 4 .  ? -0.171  -4.380  -1.950  1.00 57.96  ? ? ? ? ? ? 2002 HOH A O   1 
HETATM 317 O O   . HOH D 4 .  ? -2.328  -2.328  0.000   0.50 50.40  ? ? ? ? ? ? 2003 HOH A O   1 
HETATM 318 O O   . HOH D 4 .  ? -4.702  -18.964 -5.134  1.00 55.86  ? ? ? ? ? ? 2004 HOH A O   1 
HETATM 319 O O   . HOH D 4 .  ? 0.000   -14.722 0.000   0.50 50.10  ? ? ? ? ? ? 2005 HOH A O   1 
HETATM 320 O O   . HOH D 4 .  ? 0.000   -17.613 0.000   0.50 61.09  ? ? ? ? ? ? 2006 HOH A O   1 
HETATM 321 O O   . HOH D 4 .  ? -18.816 -9.558  -0.881  1.00 53.90  ? ? ? ? ? ? 2007 HOH A O   1 
HETATM 322 O O   . HOH D 4 .  ? -11.249 -12.732 -5.720  1.00 23.51  ? ? ? ? ? ? 2008 HOH A O   1 
HETATM 323 O O   . HOH D 4 .  ? -4.006  -16.373 -3.831  1.00 45.09  ? ? ? ? ? ? 2009 HOH A O   1 
HETATM 324 O O   . HOH D 4 .  ? -4.423  -16.390 -0.223  1.00 45.59  ? ? ? ? ? ? 2010 HOH A O   1 
HETATM 325 O O   . HOH D 4 .  ? -1.194  -13.774 -2.621  1.00 55.84  ? ? ? ? ? ? 2011 HOH A O   1 
HETATM 326 O O   . HOH D 4 .  ? -15.886 -7.754  -1.179  1.00 50.96  ? ? ? ? ? ? 2012 HOH A O   1 
HETATM 327 O O   . HOH D 4 .  ? -20.529 -6.741  -5.497  1.00 48.81  ? ? ? ? ? ? 2013 HOH A O   1 
HETATM 328 O O   . HOH D 4 .  ? -18.121 -5.963  -1.472  1.00 60.07  ? ? ? ? ? ? 2014 HOH A O   1 
HETATM 329 O O   . HOH D 4 .  ? -19.594 -10.655 -6.809  1.00 33.39  ? ? ? ? ? ? 2015 HOH A O   1 
HETATM 330 O O   . HOH D 4 .  ? -17.885 -0.595  -8.893  1.00 51.80  ? ? ? ? ? ? 2016 HOH A O   1 
HETATM 331 O O   . HOH D 4 .  ? -15.943 1.331   -4.342  1.00 56.24  ? ? ? ? ? ? 2017 HOH A O   1 
HETATM 332 O O   . HOH D 4 .  ? -10.473 -3.010  -18.338 1.00 57.51  ? ? ? ? ? ? 2018 HOH A O   1 
HETATM 333 O O   . HOH D 4 .  ? -1.143  -1.448  -7.249  1.00 52.22  ? ? ? ? ? ? 2019 HOH A O   1 
HETATM 334 O O   . HOH E 4 .  ? -10.561 -24.242 -3.302  1.00 66.63  ? ? ? ? ? ? 2001 HOH B O   1 
HETATM 335 O O   . HOH E 4 .  ? -11.760 -17.128 2.483   1.00 43.03  ? ? ? ? ? ? 2002 HOH B O   1 
HETATM 336 O O   . HOH E 4 .  ? -11.615 -19.674 -2.392  1.00 51.16  ? ? ? ? ? ? 2003 HOH B O   1 
HETATM 337 O O   . HOH E 4 .  ? -6.775  -17.547 -9.998  1.00 31.30  ? ? ? ? ? ? 2004 HOH B O   1 
HETATM 338 O O   . HOH E 4 .  ? -9.914  -15.219 1.245   1.00 41.05  ? ? ? ? ? ? 2005 HOH B O   1 
HETATM 339 O O   . HOH E 4 .  ? -2.445  -10.012 -12.456 1.00 46.02  ? ? ? ? ? ? 2006 HOH B O   1 
HETATM 340 O O   . HOH E 4 .  ? -1.061  -16.480 -14.915 1.00 49.56  ? ? ? ? ? ? 2007 HOH B O   1 
HETATM 341 O O   . HOH E 4 .  ? -6.565  -16.529 -18.822 1.00 51.04  ? ? ? ? ? ? 2008 HOH B O   1 
HETATM 342 O O   . HOH E 4 .  ? -11.356 -15.702 -14.782 1.00 41.72  ? ? ? ? ? ? 2009 HOH B O   1 
HETATM 343 O O   . HOH E 4 .  ? -10.459 -18.138 -16.133 1.00 45.19  ? ? ? ? ? ? 2010 HOH B O   1 
HETATM 344 O O   . HOH E 4 .  ? -14.925 -14.660 -21.158 1.00 53.41  ? ? ? ? ? ? 2011 HOH B O   1 
HETATM 345 O O   . HOH E 4 .  ? -15.891 -9.425  -22.747 1.00 50.88  ? ? ? ? ? ? 2012 HOH B 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  GLY 1  1  1  GLY GLY A . n 
A 1 2  ILE 2  2  2  ILE ILE A . n 
A 1 3  VAL 3  3  3  VAL VAL A . n 
A 1 4  GLU 4  4  4  GLU GLU A . n 
A 1 5  GLN 5  5  5  GLN GLN A . n 
A 1 6  CYS 6  6  6  CYS CYS A . n 
A 1 7  CYS 7  7  7  CYS CYS A . n 
A 1 8  THR 8  8  8  THR THR A . n 
A 1 9  SER 9  9  9  SER SER A . n 
A 1 10 ILE 10 10 10 ILE ILE A . n 
A 1 11 CYS 11 11 11 CYS CYS A . n 
A 1 12 SER 12 12 12 SER SER A . n 
A 1 13 LEU 13 13 13 LEU LEU A . n 
A 1 14 TYR 14 14 14 TYR TYR A . n 
A 1 15 GLN 15 15 15 GLN GLN A . n 
A 1 16 LEU 16 16 16 LEU LEU A . n 
A 1 17 GLU 17 17 17 GLU GLU A . n 
A 1 18 ASN 18 18 18 ASN ASN A . n 
A 1 19 TYR 19 19 19 TYR TYR A . n 
A 1 20 CYS 20 20 20 CYS CYS A . n 
A 1 21 ASN 21 21 21 ASN ASN A . n 
B 2 1  PHE 1  1  ?  ?   ?   B . n 
B 2 2  VAL 2  2  2  VAL VAL B . n 
B 2 3  ASN 3  3  3  ASN ASN B . n 
B 2 4  GLN 4  4  4  GLN GLN B . n 
B 2 5  HIS 5  5  5  HIS HIS B . n 
B 2 6  LEU 6  6  6  LEU LEU B . n 
B 2 7  CYS 7  7  7  CYS CYS B . n 
B 2 8  GLY 8  8  8  GLY GLY B . n 
B 2 9  SER 9  9  9  SER SER B . n 
B 2 10 HIS 10 10 10 HIS HIS B . n 
B 2 11 LEU 11 11 11 LEU LEU B . n 
B 2 12 VAL 12 12 12 VAL VAL B . n 
B 2 13 GLU 13 13 13 GLU GLU B . n 
B 2 14 ALA 14 14 14 ALA ALA B . n 
B 2 15 LEU 15 15 15 LEU LEU B . n 
B 2 16 TYR 16 16 16 TYR TYR B . n 
B 2 17 LEU 17 17 17 LEU LEU B . n 
B 2 18 VAL 18 18 18 VAL VAL B . n 
B 2 19 CYS 19 19 19 CYS CYS B . n 
B 2 20 GLY 20 20 20 GLY GLY B . n 
B 2 21 GLU 21 21 21 GLU GLU B . n 
B 2 22 ARG 22 22 ?  ?   ?   B . n 
B 2 23 GLY 23 23 ?  ?   ?   B . n 
B 2 24 HIS 24 24 ?  ?   ?   B . n 
B 2 25 PHE 25 25 ?  ?   ?   B . n 
B 2 26 TYR 26 26 ?  ?   ?   B . n 
B 2 27 THR 27 27 ?  ?   ?   B . n 
B 2 28 PRO 28 28 ?  ?   ?   B . n 
B 2 29 LYS 29 29 ?  ?   ?   B . n 
B 2 30 THR 30 30 ?  ?   ?   B . n 
# 
loop_
_software.name 
_software.classification 
_software.version 
_software.citation_id 
_software.pdbx_ordinal 
MOLREP 'model building' .        ? 1 
REFMAC refinement       5.7.0032 ? 2 
# 
loop_
_pdbx_unobs_or_zero_occ_residues.id 
_pdbx_unobs_or_zero_occ_residues.polymer_flag 
_pdbx_unobs_or_zero_occ_residues.occupancy_flag 
_pdbx_unobs_or_zero_occ_residues.PDB_model_num 
_pdbx_unobs_or_zero_occ_residues.auth_asym_id 
_pdbx_unobs_or_zero_occ_residues.auth_comp_id 
_pdbx_unobs_or_zero_occ_residues.auth_seq_id 
_pdbx_unobs_or_zero_occ_residues.PDB_ins_code 
1  Y 1 1 B PHE 1  ? 
2  Y 1 1 B ARG 22 ? 
3  Y 1 1 B GLY 23 ? 
4  Y 1 1 B HIS 24 ? 
5  Y 1 1 B PHE 25 ? 
6  Y 1 1 B TYR 26 ? 
7  Y 1 1 B THR 27 ? 
8  Y 1 1 B PRO 28 ? 
9  Y 1 1 B LYS 29 ? 
10 Y 1 1 B THR 30 ? 
# 
loop_
_pdbx_unobs_or_zero_occ_atoms.id 
_pdbx_unobs_or_zero_occ_atoms.polymer_flag 
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag 
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num 
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id 
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id 
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id 
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code 
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id 
_pdbx_unobs_or_zero_occ_atoms.label_alt_id 
1 Y 1 1 B GLU 21 ? CB  ? 
2 Y 1 1 B GLU 21 ? CG  ? 
3 Y 1 1 B GLU 21 ? CD  ? 
4 Y 1 1 B GLU 21 ? OE1 ? 
5 Y 1 1 B GLU 21 ? OE2 ? 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   dimeric 
_pdbx_struct_assembly.oligomeric_count     2 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,C,D,B,E 
# 
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)' 1030  ? 
1 'SSA (A^2)'  3180  ? 
1 MORE         -24.2 ? 
# 
_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 
# 
_pdbx_entry_details.entry_id             3ZI3 
_pdbx_entry_details.compound_details     ? 
_pdbx_entry_details.source_details       ? 
_pdbx_entry_details.nonpolymer_details   ? 
_pdbx_entry_details.sequence_details     'PHEB24 IN CHAIN B IS REPLACED IN THIS ANALOGUE BY HIS' 
# 
loop_
_pdbx_version.entry_id 
_pdbx_version.revision_date 
_pdbx_version.major_version 
_pdbx_version.minor_version 
_pdbx_version.revision_type 
_pdbx_version.details 
3ZI3 2013-03-06 4 0000 'Initial release'        'Entry released' 
3ZI3 2013-03-13 4 0001 Citation                 JRNL             
3ZI3 2013-05-01 4 0002 'Refinement description' 'REMARK 3'       
3ZI3 2013-05-01 4 0002 Citation                 JRNL             
# 
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 
C 3 SO4 1  1022 1022 SO4 SO4 A . 
D 4 HOH 1  2001 2001 HOH HOH A . 
D 4 HOH 2  2002 2002 HOH HOH A . 
D 4 HOH 3  2003 2003 HOH HOH A . 
D 4 HOH 4  2004 2004 HOH HOH A . 
D 4 HOH 5  2005 2005 HOH HOH A . 
D 4 HOH 6  2006 2006 HOH HOH A . 
D 4 HOH 7  2007 2007 HOH HOH A . 
D 4 HOH 8  2008 2008 HOH HOH A . 
D 4 HOH 9  2009 2009 HOH HOH A . 
D 4 HOH 10 2010 2010 HOH HOH A . 
D 4 HOH 11 2011 2011 HOH HOH A . 
D 4 HOH 12 2012 2012 HOH HOH A . 
D 4 HOH 13 2013 2013 HOH HOH A . 
D 4 HOH 14 2014 2014 HOH HOH A . 
D 4 HOH 15 2015 2015 HOH HOH A . 
D 4 HOH 16 2016 2016 HOH HOH A . 
D 4 HOH 17 2017 2017 HOH HOH A . 
D 4 HOH 18 2018 2018 HOH HOH A . 
D 4 HOH 19 2019 2019 HOH HOH A . 
E 4 HOH 1  2001 2001 HOH HOH B . 
E 4 HOH 2  2002 2002 HOH HOH B . 
E 4 HOH 3  2003 2003 HOH HOH B . 
E 4 HOH 4  2004 2004 HOH HOH B . 
E 4 HOH 5  2005 2005 HOH HOH B . 
E 4 HOH 6  2006 2006 HOH HOH B . 
E 4 HOH 7  2007 2007 HOH HOH B . 
E 4 HOH 8  2008 2008 HOH HOH B . 
E 4 HOH 9  2009 2009 HOH HOH B . 
E 4 HOH 10 2010 2010 HOH HOH B . 
E 4 HOH 11 2011 2011 HOH HOH B . 
E 4 HOH 12 2012 2012 HOH HOH B . 
# 
_pdbx_validate_rmsd_angle.id                1 
_pdbx_validate_rmsd_angle.PDB_model_num     1 
_pdbx_validate_rmsd_angle.auth_atom_id_1    CB 
_pdbx_validate_rmsd_angle.auth_asym_id_1    A 
_pdbx_validate_rmsd_angle.auth_comp_id_1    LEU 
_pdbx_validate_rmsd_angle.auth_seq_id_1     16 
_pdbx_validate_rmsd_angle.PDB_ins_code_1    ? 
_pdbx_validate_rmsd_angle.label_alt_id_1    ? 
_pdbx_validate_rmsd_angle.auth_atom_id_2    CG 
_pdbx_validate_rmsd_angle.auth_asym_id_2    A 
_pdbx_validate_rmsd_angle.auth_comp_id_2    LEU 
_pdbx_validate_rmsd_angle.auth_seq_id_2     16 
_pdbx_validate_rmsd_angle.PDB_ins_code_2    ? 
_pdbx_validate_rmsd_angle.label_alt_id_2    ? 
_pdbx_validate_rmsd_angle.auth_atom_id_3    CD2 
_pdbx_validate_rmsd_angle.auth_asym_id_3    A 
_pdbx_validate_rmsd_angle.auth_comp_id_3    LEU 
_pdbx_validate_rmsd_angle.auth_seq_id_3     16 
_pdbx_validate_rmsd_angle.PDB_ins_code_3    ? 
_pdbx_validate_rmsd_angle.label_alt_id_3    ? 
_pdbx_validate_rmsd_angle.angle_deviation   11.4 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
3 'SULFATE ION' SO4 
4 water         HOH 
# 
