data_9G3B
# 
_entry.id   9G3B 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.401 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
_database_2.pdbx_database_accession 
_database_2.pdbx_DOI 
PDB   9G3B         pdb_00009g3b 10.2210/pdb9g3b/pdb 
WWPDB D_1292140202 ?            ?                   
# 
loop_
_pdbx_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
1 'Structure model' 1 0 2024-12-04 
2 'Structure model' 1 1 2025-01-22 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
_pdbx_audit_revision_details.details             ? 
# 
_pdbx_audit_revision_group.ordinal             1 
_pdbx_audit_revision_group.revision_ordinal    2 
_pdbx_audit_revision_group.data_content_type   'Structure model' 
_pdbx_audit_revision_group.group               'Database references' 
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 2 'Structure model' citation        
2 2 'Structure model' citation_author 
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1  2 'Structure model' '_citation.country'                 
2  2 'Structure model' '_citation.journal_abbrev'          
3  2 'Structure model' '_citation.journal_id_ASTM'         
4  2 'Structure model' '_citation.journal_id_CSD'          
5  2 'Structure model' '_citation.journal_id_ISSN'         
6  2 'Structure model' '_citation.journal_volume'          
7  2 'Structure model' '_citation.page_first'              
8  2 'Structure model' '_citation.page_last'               
9  2 'Structure model' '_citation.pdbx_database_id_DOI'    
10 2 'Structure model' '_citation.pdbx_database_id_PubMed' 
11 2 'Structure model' '_citation.title'                   
12 2 'Structure model' '_citation.year'                    
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9G3B 
_pdbx_database_status.recvd_initial_deposition_date   2024-07-12 
_pdbx_database_status.SG_entry                        N 
_pdbx_database_status.deposit_site                    PDBE 
_pdbx_database_status.process_site                    PDBE 
_pdbx_database_status.status_code_cs                  ? 
_pdbx_database_status.status_code_nmr_data            ? 
_pdbx_database_status.methods_development_category    ? 
_pdbx_database_status.pdb_format_compatible           Y 
# 
_pdbx_contact_author.id                 2 
_pdbx_contact_author.email              luigi.dicostanzo4@unina.it 
_pdbx_contact_author.name_first         Luigi 
_pdbx_contact_author.name_last          DiCostanzo 
_pdbx_contact_author.name_mi            F. 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0002-4795-2573 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Di Costanzo, L.' 1 ? 
'La Gatta, S.'    2 ? 
'Chino, M.'       3 ? 
# 
_citation.abstract                  ? 
_citation.abstract_id_CAS           ? 
_citation.book_id_ISBN              ? 
_citation.book_publisher            ? 
_citation.book_publisher_city       ? 
_citation.book_title                ? 
_citation.coordinate_linkage        ? 
_citation.country                   US 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            J.Inorg.Biochem. 
_citation.journal_id_ASTM           JIBIDJ 
_citation.journal_id_CSD            0525 
_citation.journal_id_ISSN           0162-0134 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            264 
_citation.language                  ? 
_citation.page_first                112810 
_citation.page_last                 112810 
_citation.title                     
'Structural insights into temperature-dependent dynamics of METPsc1, a miniaturized electron-transfer protein.' 
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1016/j.jinorgbio.2024.112810 
_citation.pdbx_database_id_PubMed   39689412 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Di Costanzo, L.F.' 1  ? 
primary 'Sgueglia, G.'      2  ? 
primary 'Orlando, C.'       3  ? 
primary 'Polentarutti, M.'  4  ? 
primary 'Leone, L.'         5  ? 
primary 'La Gatta, S.'      6  ? 
primary 'De Fenza, M.'      7  ? 
primary 'De Gioia, L.'      8  ? 
primary 'Lombardi, A.'      9  ? 
primary 'Arrigoni, F.'      10 ? 
primary 'Chino, M.'         11 ? 
# 
loop_
_entity.id 
_entity.type 
_entity.src_method 
_entity.pdbx_description 
_entity.formula_weight 
_entity.pdbx_number_of_molecules 
_entity.pdbx_ec 
_entity.pdbx_mutation 
_entity.pdbx_fragment 
_entity.details 
1 polymer     syn 'METP ARTIFICIAL PROTEIN' 2955.254 1  ? ? ? ? 
2 non-polymer syn 'CADMIUM ION'             112.411  1  ? ? ? ? 
3 water       nat water                     18.015   18 ? ? ? ? 
# 
_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)YCSDCGAD(AIB)SQVRGGYCTNCGAS(AIB)DRIR(NH2)' 
_entity_poly.pdbx_seq_one_letter_code_can   XYCSDCGADASQVRGGYCTNCGASADRIRX 
_entity_poly.pdbx_strand_id                 C 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'CADMIUM ION' CD  
3 water         HOH 
# 
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  TYR n 
1 3  CYS n 
1 4  SER n 
1 5  ASP n 
1 6  CYS n 
1 7  GLY n 
1 8  ALA n 
1 9  ASP n 
1 10 AIB n 
1 11 SER n 
1 12 GLN n 
1 13 VAL n 
1 14 ARG n 
1 15 GLY n 
1 16 GLY n 
1 17 TYR n 
1 18 CYS n 
1 19 THR n 
1 20 ASN n 
1 21 CYS n 
1 22 GLY n 
1 23 ALA n 
1 24 SER n 
1 25 AIB n 
1 26 ASP n 
1 27 ARG n 
1 28 ILE n 
1 29 ARG n 
1 30 NH2 n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.pdbx_src_id            1 
_pdbx_entity_src_syn.pdbx_alt_source_flag   sample 
_pdbx_entity_src_syn.pdbx_beg_seq_num       1 
_pdbx_entity_src_syn.pdbx_end_seq_num       30 
_pdbx_entity_src_syn.organism_scientific    'synthetic construct' 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       32630 
_pdbx_entity_src_syn.details                ? 
# 
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  
AIB 'L-peptide linking' n 'ALPHA-AMINOISOBUTYRIC ACID' ? 'C4 H9 N O2'     103.120 
ALA 'L-peptide linking' y ALANINE                      ? 'C3 H7 N O2'     89.093  
ARG 'L-peptide linking' y ARGININE                     ? 'C6 H15 N4 O2 1' 175.209 
ASN 'L-peptide linking' y ASPARAGINE                   ? 'C4 H8 N2 O3'    132.118 
ASP 'L-peptide linking' y 'ASPARTIC ACID'              ? 'C4 H7 N O4'     133.103 
CD  non-polymer         . 'CADMIUM ION'                ? 'Cd 2'           112.411 
CYS 'L-peptide linking' y CYSTEINE                     ? 'C3 H7 N O2 S'   121.158 
GLN 'L-peptide linking' y GLUTAMINE                    ? 'C5 H10 N2 O3'   146.144 
GLY 'peptide linking'   y GLYCINE                      ? 'C2 H5 N O2'     75.067  
HOH non-polymer         . WATER                        ? 'H2 O'           18.015  
ILE 'L-peptide linking' y ISOLEUCINE                   ? 'C6 H13 N O2'    131.173 
NH2 non-polymer         . 'AMINO GROUP'                ? 'H2 N'           16.023  
SER 'L-peptide linking' y SERINE                       ? 'C3 H7 N O3'     105.093 
THR 'L-peptide linking' y THREONINE                    ? 'C4 H9 N O3'     119.119 
TYR 'L-peptide linking' y TYROSINE                     ? 'C9 H11 N O3'    181.189 
VAL 'L-peptide linking' y VALINE                       ? 'C5 H11 N O2'    117.146 
# 
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  0  0  ACE ACE C . n 
A 1 2  TYR 2  1  1  TYR TYR C . n 
A 1 3  CYS 3  2  2  CYS CYS C . n 
A 1 4  SER 4  3  3  SER SER C . n 
A 1 5  ASP 5  4  4  ASP ASP C . n 
A 1 6  CYS 6  5  5  CYS CYS C . n 
A 1 7  GLY 7  6  6  GLY GLY C . n 
A 1 8  ALA 8  7  7  ALA ALA C . n 
A 1 9  ASP 9  8  8  ASP ASP C . n 
A 1 10 AIB 10 9  9  AIB AIB C . n 
A 1 11 SER 11 10 10 SER SER C . n 
A 1 12 GLN 12 11 11 GLN GLN C . n 
A 1 13 VAL 13 12 12 VAL VAL C . n 
A 1 14 ARG 14 13 13 ARG ARG C . n 
A 1 15 GLY 15 14 14 GLY GLY C . n 
A 1 16 GLY 16 15 15 GLY GLY C . n 
A 1 17 TYR 17 16 16 TYR TYR C . n 
A 1 18 CYS 18 17 17 CYS CYS C . n 
A 1 19 THR 19 18 18 THR THR C . n 
A 1 20 ASN 20 19 19 ASN ASN C . n 
A 1 21 CYS 21 20 20 CYS CYS C . n 
A 1 22 GLY 22 21 21 GLY GLY C . n 
A 1 23 ALA 23 22 22 ALA ALA C . n 
A 1 24 SER 24 23 23 SER SER C . n 
A 1 25 AIB 25 24 24 AIB AIB C . n 
A 1 26 ASP 26 25 25 ASP ASP C . n 
A 1 27 ARG 27 26 26 ARG ARG C . n 
A 1 28 ILE 28 27 27 ILE ILE C . n 
A 1 29 ARG 29 28 28 ARG ARG C . n 
A 1 30 NH2 30 29 29 NH2 NH2 C . n 
# 
_pdbx_entity_instance_feature.ordinal        1 
_pdbx_entity_instance_feature.comp_id        CD 
_pdbx_entity_instance_feature.asym_id        ? 
_pdbx_entity_instance_feature.seq_num        ? 
_pdbx_entity_instance_feature.auth_comp_id   CD 
_pdbx_entity_instance_feature.auth_asym_id   ? 
_pdbx_entity_instance_feature.auth_seq_num   ? 
_pdbx_entity_instance_feature.feature_type   'SUBJECT OF INVESTIGATION' 
_pdbx_entity_instance_feature.details        ? 
# 
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 CD  1  101 101 CD  CD  C . 
C 3 HOH 1  201 201 HOH HOH C . 
C 3 HOH 2  202 202 HOH HOH C . 
C 3 HOH 3  203 204 HOH HOH C . 
C 3 HOH 4  204 209 HOH HOH C . 
C 3 HOH 5  205 225 HOH HOH C . 
C 3 HOH 6  206 213 HOH HOH C . 
C 3 HOH 7  207 215 HOH HOH C . 
C 3 HOH 8  208 207 HOH HOH C . 
C 3 HOH 9  209 223 HOH HOH C . 
C 3 HOH 10 210 220 HOH HOH C . 
C 3 HOH 11 211 222 HOH HOH C . 
C 3 HOH 12 212 211 HOH HOH C . 
C 3 HOH 13 213 224 HOH HOH C . 
C 3 HOH 14 214 212 HOH HOH C . 
C 3 HOH 15 215 221 HOH HOH C . 
C 3 HOH 16 216 218 HOH HOH C . 
C 3 HOH 17 217 216 HOH HOH C . 
C 3 HOH 18 218 219 HOH HOH C . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? PHENIX ? ? ? 1.21_5207 1 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? SCALA  ? ? ? .         2 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .         3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER ? ? ? .         4 
# 
_cell.angle_alpha                  90.000 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.000 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.000 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9G3B 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     34.419 
_cell.length_a_esd                 ? 
_cell.length_b                     56.352 
_cell.length_b_esd                 ? 
_cell.length_c                     19.148 
_cell.length_c_esd                 ? 
_cell.volume                       37139.068 
_cell.volume_esd                   ? 
_cell.Z_PDB                        8 
_cell.reciprocal_angle_alpha       ? 
_cell.reciprocal_angle_beta        ? 
_cell.reciprocal_angle_gamma       ? 
_cell.reciprocal_angle_alpha_esd   ? 
_cell.reciprocal_angle_beta_esd    ? 
_cell.reciprocal_angle_gamma_esd   ? 
_cell.reciprocal_length_a          ? 
_cell.reciprocal_length_b          ? 
_cell.reciprocal_length_c          ? 
_cell.reciprocal_length_a_esd      ? 
_cell.reciprocal_length_b_esd      ? 
_cell.reciprocal_length_c_esd      ? 
_cell.pdbx_unique_axis             ? 
_cell.pdbx_esd_method              ? 
# 
_symmetry.entry_id                         9G3B 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                20 
_symmetry.space_group_name_Hall            'C 2c 2' 
_symmetry.space_group_name_H-M             'C 2 2 21' 
_symmetry.pdbx_full_space_group_name_H-M   ? 
# 
_exptl.absorpt_coefficient_mu     ? 
_exptl.absorpt_correction_T_max   ? 
_exptl.absorpt_correction_T_min   ? 
_exptl.absorpt_correction_type    ? 
_exptl.absorpt_process_details    ? 
_exptl.entry_id                   9G3B 
_exptl.crystals_number            1 
_exptl.details                    ? 
_exptl.method                     'X-RAY DIFFRACTION' 
_exptl.method_details             ? 
# 
_exptl_crystal.colour                       ? 
_exptl_crystal.density_diffrn               ? 
_exptl_crystal.density_Matthews             2.8 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          56.6 
_exptl_crystal.description                  ? 
_exptl_crystal.F_000                        ? 
_exptl_crystal.id                           1 
_exptl_crystal.preparation                  ? 
_exptl_crystal.size_max                     ? 
_exptl_crystal.size_mid                     ? 
_exptl_crystal.size_min                     ? 
_exptl_crystal.size_rad                     ? 
_exptl_crystal.colour_lustre                ? 
_exptl_crystal.colour_modifier              ? 
_exptl_crystal.colour_primary               ? 
_exptl_crystal.density_meas                 ? 
_exptl_crystal.density_meas_esd             ? 
_exptl_crystal.density_meas_gt              ? 
_exptl_crystal.density_meas_lt              ? 
_exptl_crystal.density_meas_temp            ? 
_exptl_crystal.density_meas_temp_esd        ? 
_exptl_crystal.density_meas_temp_gt         ? 
_exptl_crystal.density_meas_temp_lt         ? 
_exptl_crystal.pdbx_crystal_image_url       ? 
_exptl_crystal.pdbx_crystal_image_format    ? 
_exptl_crystal.pdbx_mosaicity               ? 
_exptl_crystal.pdbx_mosaicity_esd           ? 
_exptl_crystal.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, HANGING DROP' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              7.5 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    
;drop containing 2.0 &#956;L of 1:1 (v/v) mixture of protein solution (10 mg/mL, 7 mM DTT, 4 mM CdCl2) and 2.0 &#956;L of precipitant buffer (0.1 M HEPES at pH 7.5, 1.4 M sodium citrate tribasic dihydrate) was equilibrated against 0.5 mL reservoir of precipitant buffer
;
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            298 
# 
_diffrn.ambient_environment              ? 
_diffrn.ambient_temp                     100 
_diffrn.ambient_temp_details             ? 
_diffrn.ambient_temp_esd                 ? 
_diffrn.crystal_id                       1 
_diffrn.crystal_support                  ? 
_diffrn.crystal_treatment                ? 
_diffrn.details                          ? 
_diffrn.id                               1 
_diffrn.ambient_pressure                 ? 
_diffrn.ambient_pressure_esd             ? 
_diffrn.ambient_pressure_gt              ? 
_diffrn.ambient_pressure_lt              ? 
_diffrn.ambient_temp_gt                  ? 
_diffrn.ambient_temp_lt                  ? 
_diffrn.pdbx_serial_crystal_experiment   N 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS PILATUS3 6M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2000-01-01 
_diffrn_detector.pdbx_frequency               ? 
_diffrn_detector.id                           ? 
_diffrn_detector.number_of_axes               ? 
# 
_diffrn_radiation.collimation                      ? 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.filter_edge                      ? 
_diffrn_radiation.inhomogeneity                    ? 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.polarisn_norm                    ? 
_diffrn_radiation.polarisn_ratio                   ? 
_diffrn_radiation.probe                            ? 
_diffrn_radiation.type                             ? 
_diffrn_radiation.xray_symbol                      ? 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.pdbx_wavelength_list             ? 
_diffrn_radiation.pdbx_wavelength                  ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_analyzer                    ? 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.534 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.current                     ? 
_diffrn_source.details                     ? 
_diffrn_source.diffrn_id                   1 
_diffrn_source.power                       ? 
_diffrn_source.size                        ? 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.target                      ? 
_diffrn_source.type                        'ELETTRA BEAMLINE 5.2R' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.534 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   5.2R 
_diffrn_source.pdbx_synchrotron_site       ELETTRA 
# 
_reflns.B_iso_Wilson_estimate                          15.15 
_reflns.entry_id                                       9G3B 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.70 
_reflns.d_resolution_low                               29.37 
_reflns.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.number_all                                     ? 
_reflns.number_obs                                     8740 
_reflns.observed_criterion                             ? 
_reflns.observed_criterion_F_max                       ? 
_reflns.observed_criterion_F_min                       ? 
_reflns.observed_criterion_I_max                       ? 
_reflns.observed_criterion_I_min                       ? 
_reflns.observed_criterion_sigma_F                     ? 
_reflns.observed_criterion_sigma_I                     ? 
_reflns.percent_possible_obs                           95.1 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                2.2 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          8.82 
_reflns.pdbx_res_netI_over_av_sigmaI_2                 ? 
_reflns.pdbx_res_netI_over_sigmaI_2                    ? 
_reflns.pdbx_chi_squared                               ? 
_reflns.pdbx_scaling_rejects                           ? 
_reflns.pdbx_d_res_high_opt                            ? 
_reflns.pdbx_d_res_low_opt                             ? 
_reflns.pdbx_d_res_opt_method                          ? 
_reflns.phase_calculation_details                      ? 
_reflns.pdbx_Rrim_I_all                                ? 
_reflns.pdbx_Rpim_I_all                                ? 
_reflns.pdbx_d_opt                                     ? 
_reflns.pdbx_number_measured_all                       ? 
_reflns.pdbx_diffrn_id                                 1 
_reflns.pdbx_ordinal                                   1 
_reflns.pdbx_CC_half                                   0.995 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.079 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
_reflns_shell.d_res_high                                    1.70 
_reflns_shell.d_res_low                                     1.80 
_reflns_shell.meanI_over_sigI_all                           ? 
_reflns_shell.meanI_over_sigI_obs                           ? 
_reflns_shell.number_measured_all                           ? 
_reflns_shell.number_measured_obs                           ? 
_reflns_shell.number_possible                               ? 
_reflns_shell.number_unique_all                             ? 
_reflns_shell.number_unique_obs                             450 
_reflns_shell.percent_possible_obs                          ? 
_reflns_shell.Rmerge_F_all                                  ? 
_reflns_shell.Rmerge_F_obs                                  ? 
_reflns_shell.meanI_over_sigI_gt                            ? 
_reflns_shell.meanI_over_uI_all                             ? 
_reflns_shell.meanI_over_uI_gt                              ? 
_reflns_shell.number_measured_gt                            ? 
_reflns_shell.number_unique_gt                              ? 
_reflns_shell.percent_possible_gt                           ? 
_reflns_shell.Rmerge_F_gt                                   ? 
_reflns_shell.Rmerge_I_gt                                   ? 
_reflns_shell.pdbx_redundancy                               ? 
_reflns_shell.pdbx_chi_squared                              ? 
_reflns_shell.pdbx_netI_over_sigmaI_all                     ? 
_reflns_shell.pdbx_netI_over_sigmaI_obs                     ? 
_reflns_shell.pdbx_Rrim_I_all                               ? 
_reflns_shell.pdbx_Rpim_I_all                               ? 
_reflns_shell.pdbx_rejects                                  ? 
_reflns_shell.pdbx_ordinal                                  1 
_reflns_shell.pdbx_diffrn_id                                1 
_reflns_shell.pdbx_CC_half                                  0.903 
_reflns_shell.pdbx_CC_star                                  ? 
_reflns_shell.pdbx_R_split                                  ? 
_reflns_shell.percent_possible_all                          96.3 
_reflns_shell.Rmerge_I_all                                  ? 
_reflns_shell.Rmerge_I_obs                                  ? 
_reflns_shell.pdbx_Rsym_value                               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal             ? 
_reflns_shell.pdbx_percent_possible_spherical               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous   ? 
_reflns_shell.pdbx_percent_possible_spherical_anomalous     ? 
_reflns_shell.pdbx_redundancy_anomalous                     ? 
_reflns_shell.pdbx_CC_half_anomalous                        ? 
_reflns_shell.pdbx_absDiff_over_sigma_anomalous             ? 
_reflns_shell.pdbx_percent_possible_anomalous               ? 
# 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               20.31 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               ? 
_refine.correlation_coeff_Fo_to_Fc_free          ? 
_refine.details                                  ? 
_refine.diff_density_max                         ? 
_refine.diff_density_max_esd                     ? 
_refine.diff_density_min                         ? 
_refine.diff_density_min_esd                     ? 
_refine.diff_density_rms                         ? 
_refine.diff_density_rms_esd                     ? 
_refine.entry_id                                 9G3B 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            1.90 
_refine.ls_d_res_low                             29.37 
_refine.ls_extinction_coef                       ? 
_refine.ls_extinction_coef_esd                   ? 
_refine.ls_extinction_expression                 ? 
_refine.ls_extinction_method                     ? 
_refine.ls_goodness_of_fit_all                   ? 
_refine.ls_goodness_of_fit_all_esd               ? 
_refine.ls_goodness_of_fit_obs                   ? 
_refine.ls_goodness_of_fit_obs_esd               ? 
_refine.ls_hydrogen_treatment                    ? 
_refine.ls_matrix_type                           ? 
_refine.ls_number_constraints                    ? 
_refine.ls_number_parameters                     ? 
_refine.ls_number_reflns_all                     ? 
_refine.ls_number_reflns_obs                     1585 
_refine.ls_number_reflns_R_free                  ? 
_refine.ls_number_reflns_R_work                  1513 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    98.08 
_refine.ls_percent_reflns_R_free                 ? 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1489 
_refine.ls_R_factor_R_free                       ? 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1435 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    'FLAT BULK SOLVENT MODEL' 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          1.34 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          SAD 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       'GeoStd + Monomer Library + CDL v1.2' 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.pdbx_solvent_vdw_probe_radii             1.1000 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.9000 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 9.8902 
_refine.pdbx_overall_SU_R_free_Cruickshank_DPI   ? 
_refine.pdbx_overall_SU_R_free_Blow_DPI          ? 
_refine.pdbx_overall_SU_R_Blow_DPI               ? 
_refine.pdbx_TLS_residual_ADP_flag               ? 
_refine.pdbx_diffrn_id                           1 
_refine.overall_SU_B                             ? 
_refine.overall_SU_ML                            0.2588 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       1.90 
_refine_hist.d_res_low                        29.37 
_refine_hist.number_atoms_solvent             18 
_refine_hist.number_atoms_total               223 
_refine_hist.number_reflns_all                ? 
_refine_hist.number_reflns_obs                ? 
_refine_hist.number_reflns_R_free             ? 
_refine_hist.number_reflns_R_work             ? 
_refine_hist.R_factor_all                     ? 
_refine_hist.R_factor_obs                     ? 
_refine_hist.R_factor_R_free                  ? 
_refine_hist.R_factor_R_work                  ? 
_refine_hist.pdbx_number_residues_total       ? 
_refine_hist.pdbx_B_iso_mean_ligand           ? 
_refine_hist.pdbx_B_iso_mean_solvent          ? 
_refine_hist.pdbx_number_atoms_protein        204 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         1 
_refine_hist.pdbx_number_atoms_lipid          ? 
_refine_hist.pdbx_number_atoms_carb           ? 
_refine_hist.pdbx_pseudo_atom_details         ? 
# 
loop_
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.criterion 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.number 
_refine_ls_restr.rejects 
_refine_ls_restr.type 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_restraint_function 
'X-RAY DIFFRACTION' ? 0.0127  ? 204 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.3349  ? 276 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0845  ? 25  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0135  ? 38  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 17.3288 ? 74  ? f_dihedral_angle_d ? ? 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.d_res_high                       1.90 
_refine_ls_shell.d_res_low                        29.37 
_refine_ls_shell.number_reflns_all                ? 
_refine_ls_shell.number_reflns_obs                ? 
_refine_ls_shell.number_reflns_R_free             ? 
_refine_ls_shell.number_reflns_R_work             1513 
_refine_ls_shell.percent_reflns_obs               98.08 
_refine_ls_shell.percent_reflns_R_free            ? 
_refine_ls_shell.R_factor_all                     ? 
_refine_ls_shell.R_factor_obs                     ? 
_refine_ls_shell.R_factor_R_free_error            ? 
_refine_ls_shell.R_factor_R_work                  0.1435 
_refine_ls_shell.redundancy_reflns_all            ? 
_refine_ls_shell.redundancy_reflns_obs            ? 
_refine_ls_shell.wR_factor_all                    ? 
_refine_ls_shell.wR_factor_obs                    ? 
_refine_ls_shell.wR_factor_R_free                 ? 
_refine_ls_shell.wR_factor_R_work                 ? 
_refine_ls_shell.pdbx_R_complete                  ? 
_refine_ls_shell.pdbx_total_number_of_bins_used   ? 
_refine_ls_shell.pdbx_phase_error                 ? 
_refine_ls_shell.pdbx_fsc_work                    ? 
_refine_ls_shell.pdbx_fsc_free                    ? 
_refine_ls_shell.R_factor_R_free                  ? 
# 
_struct.entry_id                     9G3B 
_struct.title                        
'Crystal Structure of the artificial protein METP in complex with cadmium ion at different temperature, 130 K' 
_struct.pdbx_model_details           ? 
_struct.pdbx_formula_weight          ? 
_struct.pdbx_formula_weight_method   ? 
_struct.pdbx_model_type_details      ? 
_struct.pdbx_CASP_flag               N 
# 
_struct_keywords.entry_id        9G3B 
_struct_keywords.text            'de novo design, room temperature, cadmium-sulphur cluster, denovo protein, DE NOVO PROTEIN' 
_struct_keywords.pdbx_keywords   '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 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    PDB 
_struct_ref.db_code                    9G3B 
_struct_ref.pdbx_db_accession          9G3B 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   ? 
_struct_ref.pdbx_align_begin           1 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              9G3B 
_struct_ref_seq.pdbx_strand_id                C 
_struct_ref_seq.seq_align_beg                 1 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 30 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             9G3B 
_struct_ref_seq.db_align_beg                  0 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  29 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       0 
_struct_ref_seq.pdbx_auth_seq_align_end       29 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   none 
_pdbx_struct_assembly_auth_evidence.details                monomer 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_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 AA1 ASP A 9  ? SER A 11 ? ASP C 8  SER C 10 5 ? 3 
HELX_P HELX_P2 AA2 SER A 24 ? ASP A 26 ? SER C 23 ASP C 25 5 ? 3 
# 
_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_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
covale1 covale both ? A ACE 1  C  ? ? ? 1_555 A TYR 2  N  ? ? C ACE 0  C TYR 1   1_555 ? ? ? ? ? ? ? 1.339 ? ? 
covale2 covale both ? A ASP 9  C  ? ? ? 1_555 A AIB 10 N  ? ? C ASP 8  C AIB 9   1_555 ? ? ? ? ? ? ? 1.324 ? ? 
covale3 covale both ? A AIB 10 C  ? ? ? 1_555 A SER 11 N  ? ? C AIB 9  C SER 10  1_555 ? ? ? ? ? ? ? 1.327 ? ? 
covale4 covale both ? A SER 24 C  ? ? ? 1_555 A AIB 25 N  ? ? C SER 23 C AIB 24  1_555 ? ? ? ? ? ? ? 1.334 ? ? 
covale5 covale both ? A AIB 25 C  ? ? ? 1_555 A ASP 26 N  ? ? C AIB 24 C ASP 25  1_555 ? ? ? ? ? ? ? 1.321 ? ? 
covale6 covale both ? A ARG 29 C  ? ? ? 1_555 A NH2 30 N  ? ? C ARG 28 C NH2 29  1_555 ? ? ? ? ? ? ? 1.425 ? ? 
metalc1 metalc ?    ? A CYS 3  SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 2  C CD  101 1_555 ? ? ? ? ? ? ? 2.460 ? ? 
metalc2 metalc ?    ? A CYS 6  SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 5  C CD  101 1_555 ? ? ? ? ? ? ? 2.564 ? ? 
metalc3 metalc ?    ? A CYS 18 SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 17 C CD  101 1_555 ? ? ? ? ? ? ? 2.568 ? ? 
metalc4 metalc ?    ? A CYS 21 SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 20 C CD  101 1_555 ? ? ? ? ? ? ? 2.530 ? ? 
# 
loop_
_struct_conn_type.id 
_struct_conn_type.criteria 
_struct_conn_type.reference 
covale ? ? 
metalc ? ? 
# 
loop_
_pdbx_struct_conn_angle.id 
_pdbx_struct_conn_angle.ptnr1_label_atom_id 
_pdbx_struct_conn_angle.ptnr1_label_alt_id 
_pdbx_struct_conn_angle.ptnr1_label_asym_id 
_pdbx_struct_conn_angle.ptnr1_label_comp_id 
_pdbx_struct_conn_angle.ptnr1_label_seq_id 
_pdbx_struct_conn_angle.ptnr1_auth_atom_id 
_pdbx_struct_conn_angle.ptnr1_auth_asym_id 
_pdbx_struct_conn_angle.ptnr1_auth_comp_id 
_pdbx_struct_conn_angle.ptnr1_auth_seq_id 
_pdbx_struct_conn_angle.ptnr1_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr1_symmetry 
_pdbx_struct_conn_angle.ptnr2_label_atom_id 
_pdbx_struct_conn_angle.ptnr2_label_alt_id 
_pdbx_struct_conn_angle.ptnr2_label_asym_id 
_pdbx_struct_conn_angle.ptnr2_label_comp_id 
_pdbx_struct_conn_angle.ptnr2_label_seq_id 
_pdbx_struct_conn_angle.ptnr2_auth_atom_id 
_pdbx_struct_conn_angle.ptnr2_auth_asym_id 
_pdbx_struct_conn_angle.ptnr2_auth_comp_id 
_pdbx_struct_conn_angle.ptnr2_auth_seq_id 
_pdbx_struct_conn_angle.ptnr2_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr2_symmetry 
_pdbx_struct_conn_angle.ptnr3_label_atom_id 
_pdbx_struct_conn_angle.ptnr3_label_alt_id 
_pdbx_struct_conn_angle.ptnr3_label_asym_id 
_pdbx_struct_conn_angle.ptnr3_label_comp_id 
_pdbx_struct_conn_angle.ptnr3_label_seq_id 
_pdbx_struct_conn_angle.ptnr3_auth_atom_id 
_pdbx_struct_conn_angle.ptnr3_auth_asym_id 
_pdbx_struct_conn_angle.ptnr3_auth_comp_id 
_pdbx_struct_conn_angle.ptnr3_auth_seq_id 
_pdbx_struct_conn_angle.ptnr3_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr3_symmetry 
_pdbx_struct_conn_angle.value 
_pdbx_struct_conn_angle.value_esd 
1 SG ? A CYS 3  ? C CYS 2  ? 1_555 CD ? B CD . ? C CD 101 ? 1_555 SG ? A CYS 6  ? C CYS 5  ? 1_555 111.1 ? 
2 SG ? A CYS 3  ? C CYS 2  ? 1_555 CD ? B CD . ? C CD 101 ? 1_555 SG ? A CYS 18 ? C CYS 17 ? 1_555 111.7 ? 
3 SG ? A CYS 6  ? C CYS 5  ? 1_555 CD ? B CD . ? C CD 101 ? 1_555 SG ? A CYS 18 ? C CYS 17 ? 1_555 107.0 ? 
4 SG ? A CYS 3  ? C CYS 2  ? 1_555 CD ? B CD . ? C CD 101 ? 1_555 SG ? A CYS 21 ? C CYS 20 ? 1_555 106.6 ? 
5 SG ? A CYS 6  ? C CYS 5  ? 1_555 CD ? B CD . ? C CD 101 ? 1_555 SG ? A CYS 21 ? C CYS 20 ? 1_555 110.4 ? 
6 SG ? A CYS 18 ? C CYS 17 ? 1_555 CD ? B CD . ? C CD 101 ? 1_555 SG ? A CYS 21 ? C CYS 20 ? 1_555 110.2 ? 
# 
loop_
_pdbx_modification_feature.ordinal 
_pdbx_modification_feature.label_comp_id 
_pdbx_modification_feature.label_asym_id 
_pdbx_modification_feature.label_seq_id 
_pdbx_modification_feature.label_alt_id 
_pdbx_modification_feature.modified_residue_label_comp_id 
_pdbx_modification_feature.modified_residue_label_asym_id 
_pdbx_modification_feature.modified_residue_label_seq_id 
_pdbx_modification_feature.modified_residue_label_alt_id 
_pdbx_modification_feature.auth_comp_id 
_pdbx_modification_feature.auth_asym_id 
_pdbx_modification_feature.auth_seq_id 
_pdbx_modification_feature.PDB_ins_code 
_pdbx_modification_feature.symmetry 
_pdbx_modification_feature.modified_residue_auth_comp_id 
_pdbx_modification_feature.modified_residue_auth_asym_id 
_pdbx_modification_feature.modified_residue_auth_seq_id 
_pdbx_modification_feature.modified_residue_PDB_ins_code 
_pdbx_modification_feature.modified_residue_symmetry 
_pdbx_modification_feature.comp_id_linking_atom 
_pdbx_modification_feature.modified_residue_id_linking_atom 
_pdbx_modification_feature.modified_residue_id 
_pdbx_modification_feature.ref_pcm_id 
_pdbx_modification_feature.ref_comp_id 
_pdbx_modification_feature.type 
_pdbx_modification_feature.category 
1 AIB A 10 ? .   . .  . AIB C 9  ? 1_555 .   . .  . .     . . ALA 1 AIB Methylation 'Named protein modification' 
2 AIB A 25 ? .   . .  . AIB C 24 ? 1_555 .   . .  . .     . . ALA 1 AIB Methylation 'Named protein modification' 
3 ACE A 1  ? TYR A 2  ? ACE C 0  ? 1_555 TYR C 1  ? 1_555 . . TYR 5 ACE None        'Terminal acetylation'       
4 NH2 A 30 ? ARG A 29 ? NH2 C 29 ? 1_555 ARG C 28 ? 1_555 . . ARG 8 NH2 None        'Terminal amidation'         
# 
loop_
_struct_sheet.id 
_struct_sheet.type 
_struct_sheet.number_strands 
_struct_sheet.details 
AA1 ? 2 ? 
AA2 ? 2 ? 
# 
loop_
_struct_sheet_order.sheet_id 
_struct_sheet_order.range_id_1 
_struct_sheet_order.range_id_2 
_struct_sheet_order.offset 
_struct_sheet_order.sense 
AA1 1 2 ? anti-parallel 
AA2 1 2 ? anti-parallel 
# 
loop_
_struct_sheet_range.sheet_id 
_struct_sheet_range.id 
_struct_sheet_range.beg_label_comp_id 
_struct_sheet_range.beg_label_asym_id 
_struct_sheet_range.beg_label_seq_id 
_struct_sheet_range.pdbx_beg_PDB_ins_code 
_struct_sheet_range.end_label_comp_id 
_struct_sheet_range.end_label_asym_id 
_struct_sheet_range.end_label_seq_id 
_struct_sheet_range.pdbx_end_PDB_ins_code 
_struct_sheet_range.beg_auth_comp_id 
_struct_sheet_range.beg_auth_asym_id 
_struct_sheet_range.beg_auth_seq_id 
_struct_sheet_range.end_auth_comp_id 
_struct_sheet_range.end_auth_asym_id 
_struct_sheet_range.end_auth_seq_id 
AA1 1 TYR A 2  ? CYS A 3  ? TYR C 1  CYS C 2  
AA1 2 ILE A 28 ? ARG A 29 ? ILE C 27 ARG C 28 
AA2 1 VAL A 13 ? ARG A 14 ? VAL C 12 ARG C 13 
AA2 2 TYR A 17 ? CYS A 18 ? TYR C 16 CYS C 17 
# 
loop_
_pdbx_struct_sheet_hbond.sheet_id 
_pdbx_struct_sheet_hbond.range_id_1 
_pdbx_struct_sheet_hbond.range_id_2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id 
_pdbx_struct_sheet_hbond.range_1_label_comp_id 
_pdbx_struct_sheet_hbond.range_1_label_asym_id 
_pdbx_struct_sheet_hbond.range_1_label_seq_id 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id 
_pdbx_struct_sheet_hbond.range_2_label_atom_id 
_pdbx_struct_sheet_hbond.range_2_label_comp_id 
_pdbx_struct_sheet_hbond.range_2_label_asym_id 
_pdbx_struct_sheet_hbond.range_2_label_seq_id 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id 
AA1 1 2 N TYR A 2  ? N TYR C 1  O ARG A 29 ? O ARG C 28 
AA2 1 2 N ARG A 14 ? N ARG C 13 O TYR A 17 ? O TYR C 16 
# 
_pdbx_entry_details.entry_id                   9G3B 
_pdbx_entry_details.has_ligand_of_interest     Y 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.has_protein_modification   Y 
# 
loop_
_pdbx_validate_symm_contact.id 
_pdbx_validate_symm_contact.PDB_model_num 
_pdbx_validate_symm_contact.auth_atom_id_1 
_pdbx_validate_symm_contact.auth_asym_id_1 
_pdbx_validate_symm_contact.auth_comp_id_1 
_pdbx_validate_symm_contact.auth_seq_id_1 
_pdbx_validate_symm_contact.PDB_ins_code_1 
_pdbx_validate_symm_contact.label_alt_id_1 
_pdbx_validate_symm_contact.site_symmetry_1 
_pdbx_validate_symm_contact.auth_atom_id_2 
_pdbx_validate_symm_contact.auth_asym_id_2 
_pdbx_validate_symm_contact.auth_comp_id_2 
_pdbx_validate_symm_contact.auth_seq_id_2 
_pdbx_validate_symm_contact.PDB_ins_code_2 
_pdbx_validate_symm_contact.label_alt_id_2 
_pdbx_validate_symm_contact.site_symmetry_2 
_pdbx_validate_symm_contact.dist 
1 1 O C HOH 204 ? ? 1_555 O C HOH 211 ? ? 3_556 1.74 
2 1 O C HOH 203 ? ? 1_555 O C HOH 208 ? ? 8_556 1.94 
3 1 O C HOH 218 ? ? 1_555 O C HOH 218 ? ? 4_556 2.13 
# 
_pdbx_struct_special_symmetry.id              1 
_pdbx_struct_special_symmetry.PDB_model_num   1 
_pdbx_struct_special_symmetry.auth_asym_id    C 
_pdbx_struct_special_symmetry.auth_comp_id    HOH 
_pdbx_struct_special_symmetry.auth_seq_id     210 
_pdbx_struct_special_symmetry.PDB_ins_code    ? 
_pdbx_struct_special_symmetry.label_asym_id   C 
_pdbx_struct_special_symmetry.label_comp_id   HOH 
_pdbx_struct_special_symmetry.label_seq_id    . 
# 
loop_
_space_group_symop.id 
_space_group_symop.operation_xyz 
1 x,y,z               
2 x,-y,-z             
3 -x,y,-z+1/2         
4 -x,-y,z+1/2         
5 x+1/2,y+1/2,z       
6 x+1/2,-y+1/2,-z     
7 -x+1/2,y+1/2,-z+1/2 
8 -x+1/2,-y+1/2,z+1/2 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_ordinal 
ACE C    C  N N 1   
ACE O    O  N N 2   
ACE CH3  C  N N 3   
ACE H    H  N N 4   
ACE H1   H  N N 5   
ACE H2   H  N N 6   
ACE H3   H  N N 7   
AIB N    N  N N 8   
AIB CA   C  N N 9   
AIB C    C  N N 10  
AIB O    O  N N 11  
AIB OXT  O  N N 12  
AIB CB1  C  N N 13  
AIB CB2  C  N N 14  
AIB H    H  N N 15  
AIB H2   H  N N 16  
AIB HXT  H  N N 17  
AIB HB11 H  N N 18  
AIB HB12 H  N N 19  
AIB HB13 H  N N 20  
AIB HB21 H  N N 21  
AIB HB22 H  N N 22  
AIB HB23 H  N N 23  
ALA N    N  N N 24  
ALA CA   C  N S 25  
ALA C    C  N N 26  
ALA O    O  N N 27  
ALA CB   C  N N 28  
ALA OXT  O  N N 29  
ALA H    H  N N 30  
ALA H2   H  N N 31  
ALA HA   H  N N 32  
ALA HB1  H  N N 33  
ALA HB2  H  N N 34  
ALA HB3  H  N N 35  
ALA HXT  H  N N 36  
ARG N    N  N N 37  
ARG CA   C  N S 38  
ARG C    C  N N 39  
ARG O    O  N N 40  
ARG CB   C  N N 41  
ARG CG   C  N N 42  
ARG CD   C  N N 43  
ARG NE   N  N N 44  
ARG CZ   C  N N 45  
ARG NH1  N  N N 46  
ARG NH2  N  N N 47  
ARG OXT  O  N N 48  
ARG H    H  N N 49  
ARG H2   H  N N 50  
ARG HA   H  N N 51  
ARG HB2  H  N N 52  
ARG HB3  H  N N 53  
ARG HG2  H  N N 54  
ARG HG3  H  N N 55  
ARG HD2  H  N N 56  
ARG HD3  H  N N 57  
ARG HE   H  N N 58  
ARG HH11 H  N N 59  
ARG HH12 H  N N 60  
ARG HH21 H  N N 61  
ARG HH22 H  N N 62  
ARG HXT  H  N N 63  
ASN N    N  N N 64  
ASN CA   C  N S 65  
ASN C    C  N N 66  
ASN O    O  N N 67  
ASN CB   C  N N 68  
ASN CG   C  N N 69  
ASN OD1  O  N N 70  
ASN ND2  N  N N 71  
ASN OXT  O  N N 72  
ASN H    H  N N 73  
ASN H2   H  N N 74  
ASN HA   H  N N 75  
ASN HB2  H  N N 76  
ASN HB3  H  N N 77  
ASN HD21 H  N N 78  
ASN HD22 H  N N 79  
ASN HXT  H  N N 80  
ASP N    N  N N 81  
ASP CA   C  N S 82  
ASP C    C  N N 83  
ASP O    O  N N 84  
ASP CB   C  N N 85  
ASP CG   C  N N 86  
ASP OD1  O  N N 87  
ASP OD2  O  N N 88  
ASP OXT  O  N N 89  
ASP H    H  N N 90  
ASP H2   H  N N 91  
ASP HA   H  N N 92  
ASP HB2  H  N N 93  
ASP HB3  H  N N 94  
ASP HD2  H  N N 95  
ASP HXT  H  N N 96  
CD  CD   CD N N 97  
CYS N    N  N N 98  
CYS CA   C  N R 99  
CYS C    C  N N 100 
CYS O    O  N N 101 
CYS CB   C  N N 102 
CYS SG   S  N N 103 
CYS OXT  O  N N 104 
CYS H    H  N N 105 
CYS H2   H  N N 106 
CYS HA   H  N N 107 
CYS HB2  H  N N 108 
CYS HB3  H  N N 109 
CYS HG   H  N N 110 
CYS HXT  H  N N 111 
GLN N    N  N N 112 
GLN CA   C  N S 113 
GLN C    C  N N 114 
GLN O    O  N N 115 
GLN CB   C  N N 116 
GLN CG   C  N N 117 
GLN CD   C  N N 118 
GLN OE1  O  N N 119 
GLN NE2  N  N N 120 
GLN OXT  O  N N 121 
GLN H    H  N N 122 
GLN H2   H  N N 123 
GLN HA   H  N N 124 
GLN HB2  H  N N 125 
GLN HB3  H  N N 126 
GLN HG2  H  N N 127 
GLN HG3  H  N N 128 
GLN HE21 H  N N 129 
GLN HE22 H  N N 130 
GLN HXT  H  N N 131 
GLY N    N  N N 132 
GLY CA   C  N N 133 
GLY C    C  N N 134 
GLY O    O  N N 135 
GLY OXT  O  N N 136 
GLY H    H  N N 137 
GLY H2   H  N N 138 
GLY HA2  H  N N 139 
GLY HA3  H  N N 140 
GLY HXT  H  N N 141 
HOH O    O  N N 142 
HOH H1   H  N N 143 
HOH H2   H  N N 144 
ILE N    N  N N 145 
ILE CA   C  N S 146 
ILE C    C  N N 147 
ILE O    O  N N 148 
ILE CB   C  N S 149 
ILE CG1  C  N N 150 
ILE CG2  C  N N 151 
ILE CD1  C  N N 152 
ILE OXT  O  N N 153 
ILE H    H  N N 154 
ILE H2   H  N N 155 
ILE HA   H  N N 156 
ILE HB   H  N N 157 
ILE HG12 H  N N 158 
ILE HG13 H  N N 159 
ILE HG21 H  N N 160 
ILE HG22 H  N N 161 
ILE HG23 H  N N 162 
ILE HD11 H  N N 163 
ILE HD12 H  N N 164 
ILE HD13 H  N N 165 
ILE HXT  H  N N 166 
NH2 N    N  N N 167 
NH2 HN1  H  N N 168 
NH2 HN2  H  N N 169 
SER N    N  N N 170 
SER CA   C  N S 171 
SER C    C  N N 172 
SER O    O  N N 173 
SER CB   C  N N 174 
SER OG   O  N N 175 
SER OXT  O  N N 176 
SER H    H  N N 177 
SER H2   H  N N 178 
SER HA   H  N N 179 
SER HB2  H  N N 180 
SER HB3  H  N N 181 
SER HG   H  N N 182 
SER HXT  H  N N 183 
THR N    N  N N 184 
THR CA   C  N S 185 
THR C    C  N N 186 
THR O    O  N N 187 
THR CB   C  N R 188 
THR OG1  O  N N 189 
THR CG2  C  N N 190 
THR OXT  O  N N 191 
THR H    H  N N 192 
THR H2   H  N N 193 
THR HA   H  N N 194 
THR HB   H  N N 195 
THR HG1  H  N N 196 
THR HG21 H  N N 197 
THR HG22 H  N N 198 
THR HG23 H  N N 199 
THR HXT  H  N N 200 
TYR N    N  N N 201 
TYR CA   C  N S 202 
TYR C    C  N N 203 
TYR O    O  N N 204 
TYR CB   C  N N 205 
TYR CG   C  Y N 206 
TYR CD1  C  Y N 207 
TYR CD2  C  Y N 208 
TYR CE1  C  Y N 209 
TYR CE2  C  Y N 210 
TYR CZ   C  Y N 211 
TYR OH   O  N N 212 
TYR OXT  O  N N 213 
TYR H    H  N N 214 
TYR H2   H  N N 215 
TYR HA   H  N N 216 
TYR HB2  H  N N 217 
TYR HB3  H  N N 218 
TYR HD1  H  N N 219 
TYR HD2  H  N N 220 
TYR HE1  H  N N 221 
TYR HE2  H  N N 222 
TYR HH   H  N N 223 
TYR HXT  H  N N 224 
VAL N    N  N N 225 
VAL CA   C  N S 226 
VAL C    C  N N 227 
VAL O    O  N N 228 
VAL CB   C  N N 229 
VAL CG1  C  N N 230 
VAL CG2  C  N N 231 
VAL OXT  O  N N 232 
VAL H    H  N N 233 
VAL H2   H  N N 234 
VAL HA   H  N N 235 
VAL HB   H  N N 236 
VAL HG11 H  N N 237 
VAL HG12 H  N N 238 
VAL HG13 H  N N 239 
VAL HG21 H  N N 240 
VAL HG22 H  N N 241 
VAL HG23 H  N N 242 
VAL HXT  H  N N 243 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ACE C   O    doub N N 1   
ACE C   CH3  sing N N 2   
ACE C   H    sing N N 3   
ACE CH3 H1   sing N N 4   
ACE CH3 H2   sing N N 5   
ACE CH3 H3   sing N N 6   
AIB N   CA   sing N N 7   
AIB N   H    sing N N 8   
AIB N   H2   sing N N 9   
AIB CA  C    sing N N 10  
AIB CA  CB1  sing N N 11  
AIB CA  CB2  sing N N 12  
AIB C   O    doub N N 13  
AIB C   OXT  sing N N 14  
AIB OXT HXT  sing N N 15  
AIB CB1 HB11 sing N N 16  
AIB CB1 HB12 sing N N 17  
AIB CB1 HB13 sing N N 18  
AIB CB2 HB21 sing N N 19  
AIB CB2 HB22 sing N N 20  
AIB CB2 HB23 sing N N 21  
ALA N   CA   sing N N 22  
ALA N   H    sing N N 23  
ALA N   H2   sing N N 24  
ALA CA  C    sing N N 25  
ALA CA  CB   sing N N 26  
ALA CA  HA   sing N N 27  
ALA C   O    doub N N 28  
ALA C   OXT  sing N N 29  
ALA CB  HB1  sing N N 30  
ALA CB  HB2  sing N N 31  
ALA CB  HB3  sing N N 32  
ALA OXT HXT  sing N N 33  
ARG N   CA   sing N N 34  
ARG N   H    sing N N 35  
ARG N   H2   sing N N 36  
ARG CA  C    sing N N 37  
ARG CA  CB   sing N N 38  
ARG CA  HA   sing N N 39  
ARG C   O    doub N N 40  
ARG C   OXT  sing N N 41  
ARG CB  CG   sing N N 42  
ARG CB  HB2  sing N N 43  
ARG CB  HB3  sing N N 44  
ARG CG  CD   sing N N 45  
ARG CG  HG2  sing N N 46  
ARG CG  HG3  sing N N 47  
ARG CD  NE   sing N N 48  
ARG CD  HD2  sing N N 49  
ARG CD  HD3  sing N N 50  
ARG NE  CZ   sing N N 51  
ARG NE  HE   sing N N 52  
ARG CZ  NH1  sing N N 53  
ARG CZ  NH2  doub N N 54  
ARG NH1 HH11 sing N N 55  
ARG NH1 HH12 sing N N 56  
ARG NH2 HH21 sing N N 57  
ARG NH2 HH22 sing N N 58  
ARG OXT HXT  sing N N 59  
ASN N   CA   sing N N 60  
ASN N   H    sing N N 61  
ASN N   H2   sing N N 62  
ASN CA  C    sing N N 63  
ASN CA  CB   sing N N 64  
ASN CA  HA   sing N N 65  
ASN C   O    doub N N 66  
ASN C   OXT  sing N N 67  
ASN CB  CG   sing N N 68  
ASN CB  HB2  sing N N 69  
ASN CB  HB3  sing N N 70  
ASN CG  OD1  doub N N 71  
ASN CG  ND2  sing N N 72  
ASN ND2 HD21 sing N N 73  
ASN ND2 HD22 sing N N 74  
ASN OXT HXT  sing N N 75  
ASP N   CA   sing N N 76  
ASP N   H    sing N N 77  
ASP N   H2   sing N N 78  
ASP CA  C    sing N N 79  
ASP CA  CB   sing N N 80  
ASP CA  HA   sing N N 81  
ASP C   O    doub N N 82  
ASP C   OXT  sing N N 83  
ASP CB  CG   sing N N 84  
ASP CB  HB2  sing N N 85  
ASP CB  HB3  sing N N 86  
ASP CG  OD1  doub N N 87  
ASP CG  OD2  sing N N 88  
ASP OD2 HD2  sing N N 89  
ASP OXT HXT  sing N N 90  
CYS N   CA   sing N N 91  
CYS N   H    sing N N 92  
CYS N   H2   sing N N 93  
CYS CA  C    sing N N 94  
CYS CA  CB   sing N N 95  
CYS CA  HA   sing N N 96  
CYS C   O    doub N N 97  
CYS C   OXT  sing N N 98  
CYS CB  SG   sing N N 99  
CYS CB  HB2  sing N N 100 
CYS CB  HB3  sing N N 101 
CYS SG  HG   sing N N 102 
CYS OXT HXT  sing N N 103 
GLN N   CA   sing N N 104 
GLN N   H    sing N N 105 
GLN N   H2   sing N N 106 
GLN CA  C    sing N N 107 
GLN CA  CB   sing N N 108 
GLN CA  HA   sing N N 109 
GLN C   O    doub N N 110 
GLN C   OXT  sing N N 111 
GLN CB  CG   sing N N 112 
GLN CB  HB2  sing N N 113 
GLN CB  HB3  sing N N 114 
GLN CG  CD   sing N N 115 
GLN CG  HG2  sing N N 116 
GLN CG  HG3  sing N N 117 
GLN CD  OE1  doub N N 118 
GLN CD  NE2  sing N N 119 
GLN NE2 HE21 sing N N 120 
GLN NE2 HE22 sing N N 121 
GLN OXT HXT  sing N N 122 
GLY N   CA   sing N N 123 
GLY N   H    sing N N 124 
GLY N   H2   sing N N 125 
GLY CA  C    sing N N 126 
GLY CA  HA2  sing N N 127 
GLY CA  HA3  sing N N 128 
GLY C   O    doub N N 129 
GLY C   OXT  sing N N 130 
GLY OXT HXT  sing N N 131 
HOH O   H1   sing N N 132 
HOH O   H2   sing N N 133 
ILE N   CA   sing N N 134 
ILE N   H    sing N N 135 
ILE N   H2   sing N N 136 
ILE CA  C    sing N N 137 
ILE CA  CB   sing N N 138 
ILE CA  HA   sing N N 139 
ILE C   O    doub N N 140 
ILE C   OXT  sing N N 141 
ILE CB  CG1  sing N N 142 
ILE CB  CG2  sing N N 143 
ILE CB  HB   sing N N 144 
ILE CG1 CD1  sing N N 145 
ILE CG1 HG12 sing N N 146 
ILE CG1 HG13 sing N N 147 
ILE CG2 HG21 sing N N 148 
ILE CG2 HG22 sing N N 149 
ILE CG2 HG23 sing N N 150 
ILE CD1 HD11 sing N N 151 
ILE CD1 HD12 sing N N 152 
ILE CD1 HD13 sing N N 153 
ILE OXT HXT  sing N N 154 
NH2 N   HN1  sing N N 155 
NH2 N   HN2  sing N N 156 
SER N   CA   sing N N 157 
SER N   H    sing N N 158 
SER N   H2   sing N N 159 
SER CA  C    sing N N 160 
SER CA  CB   sing N N 161 
SER CA  HA   sing N N 162 
SER C   O    doub N N 163 
SER C   OXT  sing N N 164 
SER CB  OG   sing N N 165 
SER CB  HB2  sing N N 166 
SER CB  HB3  sing N N 167 
SER OG  HG   sing N N 168 
SER OXT HXT  sing N N 169 
THR N   CA   sing N N 170 
THR N   H    sing N N 171 
THR N   H2   sing N N 172 
THR CA  C    sing N N 173 
THR CA  CB   sing N N 174 
THR CA  HA   sing N N 175 
THR C   O    doub N N 176 
THR C   OXT  sing N N 177 
THR CB  OG1  sing N N 178 
THR CB  CG2  sing N N 179 
THR CB  HB   sing N N 180 
THR OG1 HG1  sing N N 181 
THR CG2 HG21 sing N N 182 
THR CG2 HG22 sing N N 183 
THR CG2 HG23 sing N N 184 
THR OXT HXT  sing N N 185 
TYR N   CA   sing N N 186 
TYR N   H    sing N N 187 
TYR N   H2   sing N N 188 
TYR CA  C    sing N N 189 
TYR CA  CB   sing N N 190 
TYR CA  HA   sing N N 191 
TYR C   O    doub N N 192 
TYR C   OXT  sing N N 193 
TYR CB  CG   sing N N 194 
TYR CB  HB2  sing N N 195 
TYR CB  HB3  sing N N 196 
TYR CG  CD1  doub Y N 197 
TYR CG  CD2  sing Y N 198 
TYR CD1 CE1  sing Y N 199 
TYR CD1 HD1  sing N N 200 
TYR CD2 CE2  doub Y N 201 
TYR CD2 HD2  sing N N 202 
TYR CE1 CZ   doub Y N 203 
TYR CE1 HE1  sing N N 204 
TYR CE2 CZ   sing Y N 205 
TYR CE2 HE2  sing N N 206 
TYR CZ  OH   sing N N 207 
TYR OH  HH   sing N N 208 
TYR OXT HXT  sing N N 209 
VAL N   CA   sing N N 210 
VAL N   H    sing N N 211 
VAL N   H2   sing N N 212 
VAL CA  C    sing N N 213 
VAL CA  CB   sing N N 214 
VAL CA  HA   sing N N 215 
VAL C   O    doub N N 216 
VAL C   OXT  sing N N 217 
VAL CB  CG1  sing N N 218 
VAL CB  CG2  sing N N 219 
VAL CB  HB   sing N N 220 
VAL CG1 HG11 sing N N 221 
VAL CG1 HG12 sing N N 222 
VAL CG1 HG13 sing N N 223 
VAL CG2 HG21 sing N N 224 
VAL CG2 HG22 sing N N 225 
VAL CG2 HG23 sing N N 226 
VAL OXT HXT  sing N N 227 
# 
_pdbx_audit_support.funding_organization   
'NextGenerationEU-MUR PNRR Extended Partnership initiative on Emerging Infectious Diseases (INF-ACT)' 
_pdbx_audit_support.country                Italy 
_pdbx_audit_support.grant_number           'CUP H53D23007950001' 
_pdbx_audit_support.ordinal                1 
# 
_space_group.name_H-M_alt     'C 2 2 21' 
_space_group.name_Hall        'C 2c 2' 
_space_group.IT_number        20 
_space_group.crystal_system   orthorhombic 
_space_group.id               1 
# 
_atom_sites.entry_id                    9G3B 
_atom_sites.Cartn_transf_matrix[1][1]   ? 
_atom_sites.Cartn_transf_matrix[1][2]   ? 
_atom_sites.Cartn_transf_matrix[1][3]   ? 
_atom_sites.Cartn_transf_matrix[2][1]   ? 
_atom_sites.Cartn_transf_matrix[2][2]   ? 
_atom_sites.Cartn_transf_matrix[2][3]   ? 
_atom_sites.Cartn_transf_matrix[3][1]   ? 
_atom_sites.Cartn_transf_matrix[3][2]   ? 
_atom_sites.Cartn_transf_matrix[3][3]   ? 
_atom_sites.Cartn_transf_vector[1]      ? 
_atom_sites.Cartn_transf_vector[2]      ? 
_atom_sites.Cartn_transf_vector[3]      ? 
_atom_sites.Cartn_transform_axes        ? 
_atom_sites.fract_transf_matrix[1][1]   0.029054 
_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]   0.017746 
_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]   0.052225 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
_atom_sites.solution_primary            ? 
_atom_sites.solution_secondary          ? 
_atom_sites.solution_hydrogens          ? 
_atom_sites.special_details             ? 
# 
loop_
_atom_type.symbol 
_atom_type.scat_dispersion_real 
_atom_type.scat_dispersion_imag 
_atom_type.scat_Cromer_Mann_a1 
_atom_type.scat_Cromer_Mann_a2 
_atom_type.scat_Cromer_Mann_a3 
_atom_type.scat_Cromer_Mann_a4 
_atom_type.scat_Cromer_Mann_b1 
_atom_type.scat_Cromer_Mann_b2 
_atom_type.scat_Cromer_Mann_b3 
_atom_type.scat_Cromer_Mann_b4 
_atom_type.scat_Cromer_Mann_c 
_atom_type.scat_source 
_atom_type.scat_dispersion_source 
C  ? ? 3.54356  2.42580  ? ? 25.62398 1.50364  ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
CD ? ? 36.69012 11.13669 ? ? 1.60906  22.94611 ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
H  ? ? 0.51345  0.48472  ? ? 24.73122 6.32584  ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
N  ? ? 4.01032  2.96436  ? ? 19.97189 1.75589  ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
O  ? ? 4.49882  3.47563  ? ? 15.80542 1.70748  ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
S  ? ? 9.55732  6.39887  ? ? 1.23737  29.19336 ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
HETATM 1   C  C    . ACE A 1 1  ? 4.15490  5.98580  6.76709  1.000 9.49721  ? 0   ACE C C    1 
HETATM 2   O  O    . ACE A 1 1  ? 3.19146  6.09046  7.54169  1.000 11.47971 ? 0   ACE C O    1 
HETATM 3   C  CH3  . ACE A 1 1  ? 4.14568  6.47447  5.35128  1.000 20.70055 ? 0   ACE C CH3  1 
HETATM 4   H  H1   . ACE A 1 1  ? 4.81995  7.32561  5.25631  1.000 24.84323 ? 0   ACE C H1   1 
HETATM 5   H  H2   . ACE A 1 1  ? 4.47511  5.67422  4.68858  1.000 24.84323 ? 0   ACE C H2   1 
HETATM 6   H  H3   . ACE A 1 1  ? 3.13526  6.77917  5.07868  1.000 24.84323 ? 0   ACE C H3   1 
ATOM   7   N  N    . TYR A 1 2  ? 5.29283  5.45246  7.22950  1.000 12.35911 ? 1   TYR C N    1 
ATOM   8   C  CA   . TYR A 1 2  ? 5.39478  4.93384  8.59182  1.000 13.59319 ? 1   TYR C CA   1 
ATOM   9   C  C    . TYR A 1 2  ? 6.84568  5.07213  9.06861  1.000 17.42534 ? 1   TYR C C    1 
ATOM   10  O  O    . TYR A 1 2  ? 7.76887  5.06734  8.22479  1.000 15.11453 ? 1   TYR C O    1 
ATOM   11  C  CB   . TYR A 1 2  ? 4.99717  3.44423  8.65786  1.000 14.40459 ? 1   TYR C CB   1 
ATOM   12  C  CG   . TYR A 1 2  ? 5.95137  2.57408  7.87876  1.000 29.00128 ? 1   TYR C CG   1 
ATOM   13  C  CD1  . TYR A 1 2  ? 5.80964  2.42577  6.50198  1.000 20.88361 ? 1   TYR C CD1  1 
ATOM   14  C  CD2  . TYR A 1 2  ? 7.04054  1.96025  8.49881  1.000 26.95944 ? 1   TYR C CD2  1 
ATOM   15  C  CE1  . TYR A 1 2  ? 6.70288  1.67382  5.75738  1.000 12.69746 ? 1   TYR C CE1  1 
ATOM   16  C  CE2  . TYR A 1 2  ? 7.93143  1.18873  7.76858  1.000 24.03538 ? 1   TYR C CE2  1 
ATOM   17  C  CZ   . TYR A 1 2  ? 7.76213  1.06053  6.38690  1.000 21.46712 ? 1   TYR C CZ   1 
ATOM   18  O  OH   . TYR A 1 2  ? 8.66178  0.31575  5.64312  1.000 30.62422 ? 1   TYR C OH   1 
ATOM   19  H  H    . TYR A 1 2  ? 6.01709  5.38126  6.77127  1.000 14.83350 ? 1   TYR C H    1 
ATOM   20  H  HA   . TYR A 1 2  ? 4.79245  5.42861  9.16914  1.000 16.31440 ? 1   TYR C HA   1 
ATOM   21  H  HB2  . TYR A 1 2  ? 5.00530  3.15229  9.58285  1.000 17.28808 ? 1   TYR C HB2  1 
ATOM   22  H  HB3  . TYR A 1 2  ? 4.10941  3.33379  8.28291  1.000 17.28808 ? 1   TYR C HB3  1 
ATOM   23  H  HD1  . TYR A 1 2  ? 5.09779  2.84176  6.07173  1.000 25.06291 ? 1   TYR C HD1  1 
ATOM   24  H  HD2  . TYR A 1 2  ? 7.17037  2.07007  9.41313  1.000 32.35390 ? 1   TYR C HD2  1 
ATOM   25  H  HE1  . TYR A 1 2  ? 6.58790  1.58391  4.83891  1.000 15.23952 ? 1   TYR C HE1  1 
ATOM   26  H  HE2  . TYR A 1 2  ? 8.63730  0.75914  8.19532  1.000 28.84503 ? 1   TYR C HE2  1 
ATOM   27  H  HH   . TYR A 1 2  ? 9.36001  0.17911  6.08966  1.000 36.75164 ? 1   TYR C HH   1 
ATOM   28  N  N    . CYS A 1 3  ? 7.02783  5.11868  10.39272 1.000 20.27580 ? 2   CYS C N    1 
ATOM   29  C  CA   . CYS A 1 3  ? 8.36371  5.06240  10.99195 1.000 20.42303 ? 2   CYS C CA   1 
ATOM   30  C  C    . CYS A 1 3  ? 8.88091  3.62731  10.96017 1.000 13.22897 ? 2   CYS C C    1 
ATOM   31  O  O    . CYS A 1 3  ? 8.24671  2.72774  11.50830 1.000 14.76875 ? 2   CYS C O    1 
ATOM   32  C  CB   . CYS A 1 3  ? 8.36865  5.52966  12.45263 1.000 11.86433 ? 2   CYS C CB   1 
ATOM   33  S  SG   . CYS A 1 3  ? 10.01700 5.41374  13.17095 1.000 14.27061 ? 2   CYS C SG   1 
ATOM   34  H  H    . CYS A 1 3  ? 6.39074  5.18305  10.96681 1.000 24.33353 ? 2   CYS C H    1 
ATOM   35  H  HA   . CYS A 1 3  ? 8.93280  5.65034  10.47103 1.000 24.51021 ? 2   CYS C HA   1 
ATOM   36  H  HB2  . CYS A 1 3  ? 8.08007  6.45477  12.49492 1.000 14.23977 ? 2   CYS C HB2  1 
ATOM   37  H  HB3  . CYS A 1 3  ? 7.76840  4.97088  12.97066 1.000 14.23977 ? 2   CYS C HB3  1 
ATOM   38  N  N    . SER A 1 4  ? 10.06776 3.41217  10.41561 1.000 12.91913 ? 3   SER C N    1 
ATOM   39  C  CA   . SER A 1 4  ? 10.56233 2.04223  10.34769 1.000 18.79641 ? 3   SER C CA   1 
ATOM   40  C  C    . SER A 1 4  ? 11.00622 1.54531  11.71538 1.000 13.82094 ? 3   SER C C    1 
ATOM   41  O  O    . SER A 1 4  ? 11.10008 0.34087  11.91575 1.000 22.72910 ? 3   SER C O    1 
ATOM   42  C  CB   . SER A 1 4  ? 11.71695 1.94555  9.33564  1.000 24.87506 ? 3   SER C CB   1 
ATOM   43  O  OG   . SER A 1 4  ? 12.83373 2.63086  9.83588  1.000 30.20709 ? 3   SER C OG   1 
ATOM   44  H  H    . SER A 1 4  ? 10.58757 4.01525  10.09051 1.000 15.50552 ? 3   SER C H    1 
ATOM   45  H  HA   . SER A 1 4  ? 9.85595  1.45815  10.03022 1.000 22.55826 ? 3   SER C HA   1 
ATOM   46  H  HB2  . SER A 1 4  ? 11.94685 1.01324  9.19831  1.000 29.85264 ? 3   SER C HB2  1 
ATOM   47  H  HB3  . SER A 1 4  ? 11.44302 2.34684  8.49610  1.000 29.85264 ? 3   SER C HB3  1 
ATOM   48  H  HG   . SER A 1 4  ? 13.49311 2.51456  9.32864  1.000 36.25108 ? 3   SER C HG   1 
ATOM   49  N  N    . ASP A 1 5  ? 11.23491 2.44823  12.66718 1.000 17.45459 ? 4   ASP C N    1 
ATOM   50  C  CA   . ASP A 1 5  ? 11.80620 2.06018  13.94615 1.000 15.37220 ? 4   ASP C CA   1 
ATOM   51  C  C    . ASP A 1 5  ? 10.77207 1.60205  14.93556 1.000 14.62525 ? 4   ASP C C    1 
ATOM   52  O  O    . ASP A 1 5  ? 11.06093 0.73243  15.74941 1.000 19.58365 ? 4   ASP C O    1 
ATOM   53  C  CB   . ASP A 1 5  ? 12.58558 3.22107  14.58694 1.000 15.53050 ? 4   ASP C CB   1 
ATOM   54  C  CG   . ASP A 1 5  ? 14.05013 3.20086  14.20768 1.000 15.30016 ? 4   ASP C CG   1 
ATOM   55  O  OD1  . ASP A 1 5  ? 14.42816 2.49687  13.22477 1.000 24.23837 ? 4   ASP C OD1  1 
ATOM   56  O  OD2  . ASP A 1 5  ? 14.79557 3.93056  14.86499 1.000 28.80069 ? 4   ASP C OD2  1 
ATOM   57  H  H    . ASP A 1 5  ? 11.06715 3.28848  12.59344 1.000 20.94808 ? 4   ASP C H    1 
ATOM   58  H  HA   . ASP A 1 5  ? 12.42708 1.33525  13.77329 1.000 18.44920 ? 4   ASP C HA   1 
ATOM   59  H  HB2  . ASP A 1 5  ? 12.20695 4.06256  14.28789 1.000 18.63916 ? 4   ASP C HB2  1 
ATOM   60  H  HB3  . ASP A 1 5  ? 12.52187 3.15311  15.55246 1.000 18.63916 ? 4   ASP C HB3  1 
ATOM   61  N  N    . CYS A 1 6  ? 9.58104  2.15981  14.86674 1.000 14.81309 ? 5   CYS C N    1 
ATOM   62  C  CA   . CYS A 1 6  ? 8.52166  1.88416  15.80789 1.000 7.37393  ? 5   CYS C CA   1 
ATOM   63  C  C    . CYS A 1 6  ? 7.16977  1.67243  15.14097 1.000 27.00035 ? 5   CYS C C    1 
ATOM   64  O  O    . CYS A 1 6  ? 6.25883  1.17169  15.80074 1.000 16.77968 ? 5   CYS C O    1 
ATOM   65  C  CB   . CYS A 1 6  ? 8.38943  3.05062  16.80487 1.000 22.74310 ? 5   CYS C CB   1 
ATOM   66  S  SG   . CYS A 1 6  ? 7.34887  4.47282  16.19853 1.000 21.98090 ? 5   CYS C SG   1 
ATOM   67  H  H    . CYS A 1 6  ? 9.35352  2.72415  14.25900 1.000 17.77828 ? 5   CYS C H    1 
ATOM   68  H  HA   . CYS A 1 6  ? 8.74253  1.08303  16.30818 1.000 8.85129  ? 5   CYS C HA   1 
ATOM   69  H  HB2  . CYS A 1 6  ? 7.98218  2.71602  17.61917 1.000 27.29428 ? 5   CYS C HB2  1 
ATOM   70  H  HB3  . CYS A 1 6  ? 9.27563  3.39623  16.99489 1.000 27.29428 ? 5   CYS C HB3  1 
ATOM   71  N  N    . GLY A 1 7  ? 7.00194  2.03096  13.86777 1.000 12.71600 ? 6   GLY C N    1 
ATOM   72  C  CA   . GLY A 1 7  ? 5.74381  1.78101  13.19153 1.000 11.14501 ? 6   GLY C CA   1 
ATOM   73  C  C    . GLY A 1 7  ? 4.78072  2.92768  13.17052 1.000 17.86476 ? 6   GLY C C    1 
ATOM   74  O  O    . GLY A 1 7  ? 3.70501  2.81502  12.53000 1.000 14.80468 ? 6   GLY C O    1 
ATOM   75  H  H    . GLY A 1 7  ? 7.59987  2.41631  13.38447 1.000 15.26176 ? 6   GLY C H    1 
ATOM   76  H  HA2  . GLY A 1 7  ? 5.93207  1.54022  12.27094 1.000 13.37658 ? 6   GLY C HA2  1 
ATOM   77  H  HA3  . GLY A 1 7  ? 5.30235  1.03618  13.62883 1.000 13.37658 ? 6   GLY C HA3  1 
ATOM   78  N  N    . ALA A 1 8  ? 5.12170  4.02036  13.83363 1.000 21.22395 ? 7   ALA C N    1 
ATOM   79  C  CA   . ALA A 1 8  ? 4.22112  5.14669  13.88557 1.000 25.46791 ? 7   ALA C CA   1 
ATOM   80  C  C    . ALA A 1 8  ? 3.85439  5.61405  12.48578 1.000 15.83314 ? 7   ALA C C    1 
ATOM   81  O  O    . ALA A 1 8  ? 4.59680  5.43394  11.50916 1.000 10.87671 ? 7   ALA C O    1 
ATOM   82  C  CB   . ALA A 1 8  ? 4.83878  6.28606  14.67080 1.000 13.77231 ? 7   ALA C CB   1 
ATOM   83  H  H    . ALA A 1 8  ? 5.86242  4.13006  14.25658 1.000 25.47130 ? 7   ALA C H    1 
ATOM   84  H  HA   . ALA A 1 8  ? 3.40487  4.87846  14.33579 1.000 30.56406 ? 7   ALA C HA   1 
ATOM   85  H  HB1  . ALA A 1 8  ? 4.20346  7.01748  14.71868 1.000 16.52934 ? 7   ALA C HB1  1 
ATOM   86  H  HB2  . ALA A 1 8  ? 5.05246  5.97451  15.56421 1.000 16.52934 ? 7   ALA C HB2  1 
ATOM   87  H  HB3  . ALA A 1 8  ? 5.64658  6.57853  14.22044 1.000 16.52934 ? 7   ALA C HB3  1 
ATOM   88  N  N    . ASP A 1 9  ? 2.68135  6.21554  12.39484 1.000 12.85038 ? 8   ASP C N    1 
ATOM   89  C  CA   . ASP A 1 9  ? 2.25656  6.81161  11.14913 1.000 15.91080 ? 8   ASP C CA   1 
ATOM   90  C  C    . ASP A 1 9  ? 3.14195  8.02294  10.83372 1.000 21.60699 ? 8   ASP C C    1 
ATOM   91  O  O    . ASP A 1 9  ? 3.50431  8.78636  11.73387 1.000 16.71546 ? 8   ASP C O    1 
ATOM   92  C  CB   . ASP A 1 9  ? 0.81221  7.21826  11.23199 1.000 21.98007 ? 8   ASP C CB   1 
ATOM   93  C  CG   . ASP A 1 9  ? 0.30311  7.70409  9.91142  1.000 24.14679 ? 8   ASP C CG   1 
ATOM   94  O  OD1  . ASP A 1 9  ? 0.04163  6.83545  9.08796  1.000 16.65318 ? 8   ASP C OD1  1 
ATOM   95  O  OD2  . ASP A 1 9  ? 0.21921  8.92276  9.70747  1.000 23.93899 ? 8   ASP C OD2  1 
ATOM   96  H  H    . ASP A 1 9  ? 2.11722  6.29006  13.03968 1.000 15.42302 ? 8   ASP C H    1 
ATOM   97  H  HA   . ASP A 1 9  ? 2.33562  6.17175  10.42440 1.000 19.09553 ? 8   ASP C HA   1 
ATOM   98  H  HB2  . ASP A 1 9  ? 0.27878  6.45466  11.50269 1.000 26.37865 ? 8   ASP C HB2  1 
ATOM   99  H  HB3  . ASP A 1 9  ? 0.71718  7.93523  11.87837 1.000 26.37865 ? 8   ASP C HB3  1 
HETATM 100 N  N    . AIB A 1 10 ? 3.43588  8.23486  9.56046  1.000 19.16253 ? 9   AIB C N    1 
HETATM 101 C  CA   . AIB A 1 10 ? 4.40597  9.26293  9.13064  1.000 19.22763 ? 9   AIB C CA   1 
HETATM 102 C  C    . AIB A 1 10 ? 3.90742  10.66329 9.53254  1.000 10.69112 ? 9   AIB C C    1 
HETATM 103 O  O    . AIB A 1 10 ? 4.68761  11.59958 9.60292  1.000 20.67136 ? 9   AIB C O    1 
HETATM 104 C  CB1  . AIB A 1 10 ? 4.59538  9.33127  7.58060  1.000 15.30314 ? 9   AIB C CB1  1 
HETATM 105 C  CB2  . AIB A 1 10 ? 5.75827  8.98077  9.80806  1.000 24.48704 ? 9   AIB C CB2  1 
HETATM 106 H  H    . AIB A 1 10 ? 3.08842  7.79632  8.90734  1.000 22.99760 ? 9   AIB C H    1 
HETATM 107 H  HB11 . AIB A 1 10 ? 5.10730  10.11068 7.31347  1.000 18.36634 ? 9   AIB C HB11 1 
HETATM 108 H  HB12 . AIB A 1 10 ? 5.06428  8.55363  7.23957  1.000 18.36634 ? 9   AIB C HB12 1 
HETATM 109 H  HB13 . AIB A 1 10 ? 3.74579  9.37685  7.11475  1.000 18.36634 ? 9   AIB C HB13 1 
HETATM 110 H  HB21 . AIB A 1 10 ? 6.43907  9.60951  9.52154  1.000 29.38702 ? 9   AIB C HB21 1 
HETATM 111 H  HB22 . AIB A 1 10 ? 5.69419  9.04589  10.77374 1.000 29.38702 ? 9   AIB C HB22 1 
HETATM 112 H  HB23 . AIB A 1 10 ? 6.08266  8.09054  9.60033  1.000 29.38702 ? 9   AIB C HB23 1 
ATOM   113 N  N    . SER A 1 11 ? 2.60863  10.77042 9.78502  1.000 9.62563  ? 10  SER C N    1 
ATOM   114 C  CA   . SER A 1 11 ? 1.98307  12.03022 10.15957 1.000 10.17755 ? 10  SER C CA   1 
ATOM   115 C  C    . SER A 1 11 ? 2.43434  12.46942 11.55816 1.000 18.86416 ? 10  SER C C    1 
ATOM   116 O  O    . SER A 1 11 ? 2.15183  13.58680 11.97622 1.000 18.43850 ? 10  SER C O    1 
ATOM   117 C  CB   . SER A 1 11 ? 0.44835  11.89797 10.13429 1.000 20.55309 ? 10  SER C CB   1 
ATOM   118 O  OG   . SER A 1 11 ? 0.01107  11.18939 11.30698 1.000 23.88214 ? 10  SER C OG   1 
ATOM   119 H  H    . SER A 1 11 ? 2.05599  10.11269 9.74522  1.000 11.55332 ? 10  SER C H    1 
ATOM   120 H  HA   . SER A 1 11 ? 2.24397  12.71257 9.52143  1.000 12.21563 ? 10  SER C HA   1 
ATOM   121 H  HB2  . SER A 1 11 ? 0.04948  12.78212 10.12538 1.000 24.66628 ? 10  SER C HB2  1 
ATOM   122 H  HB3  . SER A 1 11 ? 0.18101  11.40541 9.34257  1.000 24.66628 ? 10  SER C HB3  1 
ATOM   123 H  HG   . SER A 1 11 ? -0.78957 10.95170 11.21716 1.000 28.66114 ? 10  SER C HG   1 
ATOM   124 N  N    . GLN A 1 12 ? 3.12054  11.57463 12.27660 1.000 15.09181 ? 11  GLN C N    1 
ATOM   125 C  CA   . GLN A 1 12 ? 3.61549  11.83647 13.61770 1.000 20.70489 ? 11  GLN C CA   1 
ATOM   126 C  C    . GLN A 1 12 ? 5.05793  12.32204 13.61870 1.000 23.74702 ? 11  GLN C C    1 
ATOM   127 O  O    . GLN A 1 12 ? 5.70747  12.30232 14.67319 1.000 27.61432 ? 11  GLN C O    1 
ATOM   128 C  CB   . GLN A 1 12 ? 3.50237  10.56737 14.46854 1.000 27.42684 ? 11  GLN C CB   1 
ATOM   129 C  CG   . GLN A 1 12 ? 2.06437  10.12554 14.74212 1.000 28.01482 ? 11  GLN C CG   1 
ATOM   130 C  CD   . GLN A 1 12 ? 1.99310  8.74650  15.38129 1.000 37.54844 ? 11  GLN C CD   1 
ATOM   131 O  OE1  . GLN A 1 12 ? 1.44587  7.79967  14.80603 1.000 37.80048 ? 11  GLN C OE1  1 
ATOM   132 N  NE2  . GLN A 1 12 ? 2.51882  8.63451  16.57852 1.000 31.30443 ? 11  GLN C NE2  1 
ATOM   133 H  H    . GLN A 1 12 ? 3.31440  10.78602 11.99358 1.000 18.11274 ? 11  GLN C H    1 
ATOM   134 H  HA   . GLN A 1 12 ? 3.06589  12.52588 14.02212 1.000 24.84843 ? 11  GLN C HA   1 
ATOM   135 H  HB2  . GLN A 1 12 ? 3.95048  9.84224  14.00565 1.000 32.91477 ? 11  GLN C HB2  1 
ATOM   136 H  HB3  . GLN A 1 12 ? 3.92913  10.72842 15.32460 1.000 32.91477 ? 11  GLN C HB3  1 
ATOM   137 H  HG2  . GLN A 1 12 ? 1.64687  10.75958 15.34593 1.000 33.62036 ? 11  GLN C HG2  1 
ATOM   138 H  HG3  . GLN A 1 12 ? 1.57679  10.09495 13.90413 1.000 33.62036 ? 11  GLN C HG3  1 
ATOM   139 H  HE21 . GLN A 1 12 ? 2.87688  9.31890  16.95666 1.000 37.56788 ? 11  GLN C HE21 1 
ATOM   140 H  HE22 . GLN A 1 12 ? 2.50527  7.87672  16.98494 1.000 37.56788 ? 11  GLN C HE22 1 
ATOM   141 N  N    . VAL A 1 13 ? 5.59820  12.70882 12.45728 1.000 14.55009 ? 12  VAL C N    1 
ATOM   142 C  CA   . VAL A 1 13 ? 6.95592  13.24062 12.38365 1.000 13.31308 ? 12  VAL C CA   1 
ATOM   143 C  C    . VAL A 1 13 ? 6.90202  14.75794 12.43561 1.000 16.60466 ? 12  VAL C C    1 
ATOM   144 O  O    . VAL A 1 13 ? 6.07773  15.37365 11.77381 1.000 18.38750 ? 12  VAL C O    1 
ATOM   145 C  CB   . VAL A 1 13 ? 7.68318  12.71415 11.13632 1.000 20.25221 ? 12  VAL C CB   1 
ATOM   146 C  CG1  A VAL A 1 13 ? 9.04300  13.37224 10.97676 1.000 15.66049 ? 12  VAL C CG1  1 
ATOM   147 C  CG2  A VAL A 1 13 ? 7.93674  11.21618 11.34067 1.000 30.30152 ? 12  VAL C CG2  1 
ATOM   148 H  H    . VAL A 1 13 ? 5.19336  12.67089 11.69947 1.000 17.46268 ? 12  VAL C H    1 
ATOM   149 H  HA   . VAL A 1 13 ? 7.46181  12.95579 13.16073 1.000 15.97826 ? 12  VAL C HA   1 
ATOM   150 H  HB   A VAL A 1 13 ? 7.14187  12.89863 10.35283 1.000 24.30522 ? 12  VAL C HB   1 
ATOM   151 H  HG11 A VAL A 1 13 ? 9.54618  12.89676 10.29733 1.000 18.79516 ? 12  VAL C HG11 1 
ATOM   152 H  HG12 A VAL A 1 13 ? 8.91729  14.29614 10.70933 1.000 18.79516 ? 12  VAL C HG12 1 
ATOM   153 H  HG13 A VAL A 1 13 ? 9.51360  13.33426 11.82410 1.000 18.79516 ? 12  VAL C HG13 1 
ATOM   154 H  HG21 A VAL A 1 13 ? 7.83066  10.75922 10.49165 1.000 36.36439 ? 12  VAL C HG21 1 
ATOM   155 H  HG22 A VAL A 1 13 ? 8.83937  11.09114 11.67310 1.000 36.36439 ? 12  VAL C HG22 1 
ATOM   156 H  HG23 A VAL A 1 13 ? 7.29688  10.87240 11.98355 1.000 36.36439 ? 12  VAL C HG23 1 
ATOM   157 N  N    . ARG A 1 14 ? 7.70598  15.35420 13.31178 1.000 9.14915  ? 13  ARG C N    1 
ATOM   158 C  CA   . ARG A 1 14 ? 7.84858  16.80538 13.38306 1.000 14.73519 ? 13  ARG C CA   1 
ATOM   159 C  C    . ARG A 1 14 ? 9.28937  17.18660 13.71465 1.000 15.08875 ? 13  ARG C C    1 
ATOM   160 O  O    . ARG A 1 14 ? 9.98613  16.47224 14.43694 1.000 13.48842 ? 13  ARG C O    1 
ATOM   161 C  CB   A ARG A 1 14 ? 6.97338  17.43279 14.47886 1.000 20.64165 ? 13  ARG C CB   1 
ATOM   162 C  CG   A ARG A 1 14 ? 5.52942  17.22836 14.27529 1.000 24.27578 ? 13  ARG C CG   1 
ATOM   163 C  CD   A ARG A 1 14 ? 4.95471  18.13786 13.18007 1.000 28.89636 ? 13  ARG C CD   1 
ATOM   164 N  NE   A ARG A 1 14 ? 3.49797  18.05503 13.23277 1.000 14.25066 ? 13  ARG C NE   1 
ATOM   165 C  CZ   A ARG A 1 14 ? 2.78761  16.96752 12.94445 1.000 29.75529 ? 13  ARG C CZ   1 
ATOM   166 N  NH1  A ARG A 1 14 ? 3.36405  15.86590 12.50110 1.000 29.18784 ? 13  ARG C NH1  1 
ATOM   167 N  NH2  A ARG A 1 14 ? 1.46750  16.97576 13.14450 1.000 33.76296 ? 13  ARG C NH2  1 
ATOM   168 H  H    . ARG A 1 14 ? 8.18787  14.93228 13.88569 1.000 10.98155 ? 13  ARG C H    1 
ATOM   169 H  HA   . ARG A 1 14 ? 7.60103  17.15403 12.51239 1.000 17.68480 ? 13  ARG C HA   1 
ATOM   170 H  HB2  A ARG A 1 14 ? 7.21096  17.03724 15.33208 1.000 24.77255 ? 13  ARG C HB2  1 
ATOM   171 H  HB3  A ARG A 1 14 ? 7.13704  18.38867 14.49926 1.000 24.77255 ? 13  ARG C HB3  1 
ATOM   172 H  HG2  A ARG A 1 14 ? 5.37311  16.30747 14.01369 1.000 29.13350 ? 13  ARG C HG2  1 
ATOM   173 H  HG3  A ARG A 1 14 ? 5.06176  17.42214 15.10272 1.000 29.13350 ? 13  ARG C HG3  1 
ATOM   174 H  HD2  A ARG A 1 14 ? 5.22711  19.05622 13.33274 1.000 34.67820 ? 13  ARG C HD2  1 
ATOM   175 H  HD3  A ARG A 1 14 ? 5.25905  17.84218 12.30780 1.000 34.67820 ? 13  ARG C HD3  1 
ATOM   176 H  HE   A ARG A 1 14 ? 3.06719  18.76138 13.46751 1.000 17.10336 ? 13  ARG C HE   1 
ATOM   177 H  HH11 A ARG A 1 14 ? 4.21684  15.84046 12.39285 1.000 35.02797 ? 13  ARG C HH11 1 
ATOM   178 H  HH12 A ARG A 1 14 ? 2.88683  15.17363 12.32049 1.000 35.02797 ? 13  ARG C HH12 1 
ATOM   179 H  HH21 A ARG A 1 14 ? 1.08432  17.67945 13.45688 1.000 40.51813 ? 13  ARG C HH21 1 
ATOM   180 H  HH22 A ARG A 1 14 ? 1.00042  16.27737 12.96098 1.000 40.51813 ? 13  ARG C HH22 1 
ATOM   181 N  N    . GLY A 1 15 ? 9.74201  18.31684 13.18810 1.000 13.15816 ? 14  GLY C N    1 
ATOM   182 C  CA   . GLY A 1 15 ? 11.01918 18.81435 13.66703 1.000 16.21679 ? 14  GLY C CA   1 
ATOM   183 C  C    . GLY A 1 15 ? 12.23803 17.98397 13.32253 1.000 17.08532 ? 14  GLY C C    1 
ATOM   184 O  O    . GLY A 1 15 ? 13.29723 18.16485 13.94107 1.000 13.80049 ? 14  GLY C O    1 
ATOM   185 H  H    . GLY A 1 15 ? 9.34917  18.78788 12.58528 1.000 15.79236 ? 14  GLY C H    1 
ATOM   186 H  HA2  . GLY A 1 15 ? 11.15909 19.70004 13.29705 1.000 19.46272 ? 14  GLY C HA2  1 
ATOM   187 H  HA3  . GLY A 1 15 ? 10.97760 18.87898 14.63398 1.000 19.46272 ? 14  GLY C HA3  1 
ATOM   188 N  N    . GLY A 1 16 ? 12.13023 17.06012 12.37912 1.000 11.97822 ? 15  GLY C N    1 
ATOM   189 C  CA   . GLY A 1 16 ? 13.23607 16.21505 12.05524 1.000 13.83016 ? 15  GLY C CA   1 
ATOM   190 C  C    . GLY A 1 16 ? 13.23083 14.85593 12.72718 1.000 10.55573 ? 15  GLY C C    1 
ATOM   191 O  O    . GLY A 1 16 ? 14.15911 14.07088 12.49469 1.000 13.26442 ? 15  GLY C O    1 
ATOM   192 H  H    . GLY A 1 16 ? 11.41926 16.91287 11.91822 1.000 14.37643 ? 15  GLY C H    1 
ATOM   193 H  HA2  . GLY A 1 16 ? 13.24272 16.06895 11.09633 1.000 16.59876 ? 15  GLY C HA2  1 
ATOM   194 H  HA3  . GLY A 1 16 ? 14.05538 16.66662 12.31158 1.000 16.59876 ? 15  GLY C HA3  1 
ATOM   195 N  N    . TYR A 1 17 ? 12.23168 14.55839 13.54888 1.000 8.74835  ? 16  TYR C N    1 
ATOM   196 C  CA   . TYR A 1 17 ? 12.19432 13.32759 14.33187 1.000 26.03988 ? 16  TYR C CA   1 
ATOM   197 C  C    . TYR A 1 17 ? 10.79376 12.73369 14.33966 1.000 21.92709 ? 16  TYR C C    1 
ATOM   198 O  O    . TYR A 1 17 ? 9.82052  13.43615 14.13628 1.000 13.52717 ? 16  TYR C O    1 
ATOM   199 C  CB   . TYR A 1 17 ? 12.61266 13.59203 15.77763 1.000 14.50767 ? 16  TYR C CB   1 
ATOM   200 C  CG   . TYR A 1 17 ? 13.99479 14.21964 15.88648 1.000 8.93006  ? 16  TYR C CG   1 
ATOM   201 C  CD1  . TYR A 1 17 ? 15.09510 13.42619 15.95334 1.000 17.68789 ? 16  TYR C CD1  1 
ATOM   202 C  CD2  . TYR A 1 17 ? 14.17242 15.59232 15.89095 1.000 22.93868 ? 16  TYR C CD2  1 
ATOM   203 C  CE1  . TYR A 1 17 ? 16.35195 13.95729 16.04736 1.000 33.47991 ? 16  TYR C CE1  1 
ATOM   204 C  CE2  . TYR A 1 17 ? 15.40552 16.13238 16.00793 1.000 14.46983 ? 16  TYR C CE2  1 
ATOM   205 C  CZ   . TYR A 1 17 ? 16.51040 15.30578 16.06522 1.000 17.11415 ? 16  TYR C CZ   1 
ATOM   206 O  OH   . TYR A 1 17 ? 17.78270 15.81308 16.16197 1.000 17.62748 ? 16  TYR C OH   1 
ATOM   207 H  H    . TYR A 1 17 ? 11.54756 15.06432 13.67382 1.000 10.50058 ? 16  TYR C H    1 
ATOM   208 H  HA   . TYR A 1 17 ? 12.79064 12.68262 13.92039 1.000 31.25042 ? 16  TYR C HA   1 
ATOM   209 H  HB2  . TYR A 1 17 ? 11.97466 14.19874 16.18476 1.000 17.41178 ? 16  TYR C HB2  1 
ATOM   210 H  HB3  . TYR A 1 17 ? 12.62596 12.75119 16.26107 1.000 17.41178 ? 16  TYR C HB3  1 
ATOM   211 H  HD1  . TYR A 1 17 ? 14.99168 12.50214 15.93480 1.000 21.22804 ? 16  TYR C HD1  1 
ATOM   212 H  HD2  . TYR A 1 17 ? 13.43284 16.15067 15.81234 1.000 27.52899 ? 16  TYR C HD2  1 
ATOM   213 H  HE1  . TYR A 1 17 ? 17.09345 13.39833 16.09875 1.000 40.17847 ? 16  TYR C HE1  1 
ATOM   214 H  HE2  . TYR A 1 17 ? 15.50959 17.05560 16.04964 1.000 17.36636 ? 16  TYR C HE2  1 
ATOM   215 H  HH   . TYR A 1 17 ? 17.78927 16.61924 15.92602 1.000 21.15554 ? 16  TYR C HH   1 
ATOM   216 N  N    . CYS A 1 18 ? 10.71948 11.42563 14.56109 1.000 10.01122 ? 17  CYS C N    1 
ATOM   217 C  CA   . CYS A 1 18 ? 9.48566  10.73902 14.88956 1.000 13.04853 ? 17  CYS C CA   1 
ATOM   218 C  C    . CYS A 1 18 ? 9.12746  11.10360 16.31630 1.000 10.00635 ? 17  CYS C C    1 
ATOM   219 O  O    . CYS A 1 18 ? 9.95667  10.94629 17.21431 1.000 13.59448 ? 17  CYS C O    1 
ATOM   220 C  CB   . CYS A 1 18 ? 9.67133  9.23558  14.76918 1.000 8.22632  ? 17  CYS C CB   1 
ATOM   221 S  SG   . CYS A 1 18 ? 8.26971  8.42348  15.45127 1.000 13.83209 ? 17  CYS C SG   1 
ATOM   222 H  H    . CYS A 1 18 ? 11.39680 10.89692 14.52495 1.000 12.01603 ? 17  CYS C H    1 
ATOM   223 H  HA   . CYS A 1 18 ? 8.77604  11.00139 14.28252 1.000 15.66080 ? 17  CYS C HA   1 
ATOM   224 H  HB2  . CYS A 1 18 ? 9.75558  8.98808  13.83507 1.000 9.87415  ? 17  CYS C HB2  1 
ATOM   225 H  HB3  . CYS A 1 18 ? 10.46326 8.96157  15.25771 1.000 9.87415  ? 17  CYS C HB3  1 
ATOM   226 N  N    . THR A 1 19 ? 7.94560  11.67750 16.51426 1.000 10.86646 ? 18  THR C N    1 
ATOM   227 C  CA   . THR A 1 19 ? 7.56244  12.17582 17.82687 1.000 10.33472 ? 18  THR C CA   1 
ATOM   228 C  C    . THR A 1 19 ? 7.14212  11.07357 18.78528 1.000 11.45954 ? 18  THR C C    1 
ATOM   229 O  O    . THR A 1 19 ? 6.98941  11.34644 19.98380 1.000 14.70191 ? 18  THR C O    1 
ATOM   230 C  CB   . THR A 1 19 ? 6.47464  13.24076 17.72735 1.000 15.09270 ? 18  THR C CB   1 
ATOM   231 O  OG1  . THR A 1 19 ? 5.26307  12.74334 17.13703 1.000 19.16571 ? 18  THR C OG1  1 
ATOM   232 C  CG2  . THR A 1 19 ? 6.99571  14.41477 16.91045 1.000 9.86302  ? 18  THR C CG2  1 
ATOM   233 H  H    . THR A 1 19 ? 7.34985  11.78923 15.90418 1.000 13.04232 ? 18  THR C H    1 
ATOM   234 H  HA   . THR A 1 19 ? 8.33659  12.61662 18.21065 1.000 12.40423 ? 18  THR C HA   1 
ATOM   235 H  HB   . THR A 1 19 ? 6.24833  13.53061 18.62494 1.000 18.11380 ? 18  THR C HB   1 
ATOM   236 H  HG1  . THR A 1 19 ? 5.43301  12.36903 16.40449 1.000 23.00142 ? 18  THR C HG1  1 
ATOM   237 H  HG21 . THR A 1 19 ? 6.29427  15.07434 16.79272 1.000 11.83820 ? 18  THR C HG21 1 
ATOM   238 H  HG22 . THR A 1 19 ? 7.74468  14.82969 17.36628 1.000 11.83820 ? 18  THR C HG22 1 
ATOM   239 H  HG23 . THR A 1 19 ? 7.28887  14.10789 16.03822 1.000 11.83820 ? 18  THR C HG23 1 
ATOM   240 N  N    . ASN A 1 20 ? 7.11196  9.83193  18.32681 1.000 11.92675 ? 19  ASN C N    1 
ATOM   241 C  CA   . ASN A 1 20 ? 6.92359  8.69615  19.22923 1.000 9.20050  ? 19  ASN C CA   1 
ATOM   242 C  C    . ASN A 1 20 ? 8.24847  8.18199  19.78039 1.000 15.65100 ? 19  ASN C C    1 
ATOM   243 O  O    . ASN A 1 20 ? 8.47983  8.22613  20.98232 1.000 17.83228 ? 19  ASN C O    1 
ATOM   244 C  CB   . ASN A 1 20 ? 6.19141  7.55454  18.52006 1.000 13.37644 ? 19  ASN C CB   1 
ATOM   245 C  CG   . ASN A 1 20 ? 5.87073  6.41923  19.48167 1.000 23.18135 ? 19  ASN C CG   1 
ATOM   246 O  OD1  . ASN A 1 20 ? 5.30565  6.67411  20.52609 1.000 28.41230 ? 19  ASN C OD1  1 
ATOM   247 N  ND2  . ASN A 1 20 ? 6.27956  5.18423  19.16703 1.000 20.02894 ? 19  ASN C ND2  1 
ATOM   248 H  H    . ASN A 1 20 ? 7.19773  9.61605  17.49878 1.000 14.31467 ? 19  ASN C H    1 
ATOM   249 H  HA   . ASN A 1 20 ? 6.38488  9.02004  19.96801 1.000 11.04317 ? 19  ASN C HA   1 
ATOM   250 H  HB2  . ASN A 1 20 ? 5.35832  7.88722  18.15104 1.000 16.05429 ? 19  ASN C HB2  1 
ATOM   251 H  HB3  . ASN A 1 20 ? 6.75244  7.20479  17.81026 1.000 16.05429 ? 19  ASN C HB3  1 
ATOM   252 H  HD21 . ASN A 1 20 ? 6.71221  5.04757  18.43646 1.000 24.03730 ? 19  ASN C HD21 1 
ATOM   253 H  HD22 . ASN A 1 20 ? 6.10959  4.52733  19.69543 1.000 24.03730 ? 19  ASN C HD22 1 
ATOM   254 N  N    . CYS A 1 21 ? 9.11099  7.64106  18.90949 1.000 16.07570 ? 20  CYS C N    1 
ATOM   255 C  CA   . CYS A 1 21 ? 10.32228 7.01568  19.39324 1.000 14.51435 ? 20  CYS C CA   1 
ATOM   256 C  C    . CYS A 1 21 ? 11.54722 7.91330  19.25832 1.000 9.11911  ? 20  CYS C C    1 
ATOM   257 O  O    . CYS A 1 21 ? 12.64035 7.51871  19.67743 1.000 16.28624 ? 20  CYS C O    1 
ATOM   258 C  CB   . CYS A 1 21 ? 10.57005 5.67727  18.67029 1.000 11.99231 ? 20  CYS C CB   1 
ATOM   259 S  SG   . CYS A 1 21 ? 11.21696 5.87008  16.96120 1.000 15.23639 ? 20  CYS C SG   1 
ATOM   260 H  H    . CYS A 1 21 ? 9.00816  7.63020  18.05573 1.000 19.29341 ? 20  CYS C H    1 
ATOM   261 H  HA   . CYS A 1 21 ? 10.20519 6.81548  20.33510 1.000 17.41979 ? 20  CYS C HA   1 
ATOM   262 H  HB2  . CYS A 1 21 ? 11.21911 5.16451  19.17694 1.000 14.39333 ? 20  CYS C HB2  1 
ATOM   263 H  HB3  . CYS A 1 21 ? 9.73207  5.19161  18.61713 1.000 14.39333 ? 20  CYS C HB3  1 
ATOM   264 N  N    . GLY A 1 22 ? 11.40120 9.09510  18.67132 1.000 16.36508 ? 21  GLY C N    1 
ATOM   265 C  CA   . GLY A 1 22 ? 12.55323 9.96112  18.51550 1.000 18.55419 ? 21  GLY C CA   1 
ATOM   266 C  C    . GLY A 1 22 ? 13.45766 9.60972  17.35368 1.000 15.45348 ? 21  GLY C C    1 
ATOM   267 O  O    . GLY A 1 22 ? 14.49901 10.26159 17.17376 1.000 21.96899 ? 21  GLY C O    1 
ATOM   268 H  H    . GLY A 1 22 ? 10.66132 9.40722  18.36349 1.000 19.64067 ? 21  GLY C H    1 
ATOM   269 H  HA2  . GLY A 1 22 ? 12.24299 10.87085 18.38493 1.000 22.26760 ? 21  GLY C HA2  1 
ATOM   270 H  HA3  . GLY A 1 22 ? 13.08383 9.92174  19.32655 1.000 22.26760 ? 21  GLY C HA3  1 
ATOM   271 N  N    . ALA A 1 23 ? 13.10785 8.61114  16.56304 1.000 14.80443 ? 22  ALA C N    1 
ATOM   272 C  CA   . ALA A 1 23 ? 13.88265 8.30342  15.36549 1.000 11.70883 ? 22  ALA C CA   1 
ATOM   273 C  C    . ALA A 1 23 ? 14.09307 9.54538  14.51006 1.000 7.83454  ? 22  ALA C C    1 
ATOM   274 O  O    . ALA A 1 23 ? 13.22243 10.43149 14.39192 1.000 16.93185 ? 22  ALA C O    1 
ATOM   275 C  CB   . ALA A 1 23 ? 13.17936 7.19637  14.54044 1.000 11.95413 ? 22  ALA C CB   1 
ATOM   276 H  H    . ALA A 1 23 ? 12.43100 8.09661  16.69240 1.000 17.76789 ? 22  ALA C H    1 
ATOM   277 H  HA   . ALA A 1 23 ? 14.75681 7.97739  15.63089 1.000 14.05317 ? 22  ALA C HA   1 
ATOM   278 H  HB1  . ALA A 1 23 ? 13.68790 7.03503  13.73034 1.000 14.34752 ? 22  ALA C HB1  1 
ATOM   279 H  HB2  . ALA A 1 23 ? 13.13694 6.38565  15.07134 1.000 14.34752 ? 22  ALA C HB2  1 
ATOM   280 H  HB3  . ALA A 1 23 ? 12.28323 7.49152  14.31519 1.000 14.34752 ? 22  ALA C HB3  1 
ATOM   281 N  N    . SER A 1 24 ? 15.24125 9.58651  13.84859 1.000 15.72596 ? 23  SER C N    1 
ATOM   282 C  CA   . SER A 1 24 ? 15.48901 10.62690 12.83650 1.000 11.47229 ? 23  SER C CA   1 
ATOM   283 C  C    . SER A 1 24 ? 14.59593 10.55036 11.60810 1.000 11.88730 ? 23  SER C C    1 
ATOM   284 O  O    . SER A 1 24 ? 14.11299 9.46662  11.26156 1.000 19.42805 ? 23  SER C O    1 
ATOM   285 C  CB   . SER A 1 24 ? 16.93042 10.57481 12.35109 1.000 13.88115 ? 23  SER C CB   1 
ATOM   286 O  OG   . SER A 1 24 ? 17.21416 9.37596  11.64744 1.000 15.11473 ? 23  SER C OG   1 
ATOM   287 H  H    . SER A 1 24 ? 15.89051 9.03367  13.96009 1.000 18.87372 ? 23  SER C H    1 
ATOM   288 H  HA   . SER A 1 24 ? 15.29736 11.46640 13.28305 1.000 13.76932 ? 23  SER C HA   1 
ATOM   289 H  HB2  . SER A 1 24 ? 17.08608 11.32697 11.75869 1.000 16.65994 ? 23  SER C HB2  1 
ATOM   290 H  HB3  . SER A 1 24 ? 17.51930 10.63058 13.11986 1.000 16.65994 ? 23  SER C HB3  1 
ATOM   291 H  HG   . SER A 1 24 ? 18.03428 9.33380  11.47071 1.000 18.14025 ? 23  SER C HG   1 
HETATM 292 N  N    . AIB A 1 25 ? 14.38842 11.69465 10.95408 1.000 18.63483 ? 24  AIB C N    1 
HETATM 293 C  CA   . AIB A 1 25 ? 13.47288 11.79405 9.78646  1.000 24.62745 ? 24  AIB C CA   1 
HETATM 294 C  C    . AIB A 1 25 ? 13.72063 10.69818 8.76521  1.000 18.15812 ? 24  AIB C C    1 
HETATM 295 O  O    . AIB A 1 25 ? 12.81236 10.21882 8.10762  1.000 15.00350 ? 24  AIB C O    1 
HETATM 296 C  CB1  . AIB A 1 25 ? 13.72660 13.07848 8.96006  1.000 16.45203 ? 24  AIB C CB1  1 
HETATM 297 C  CB2  . AIB A 1 25 ? 12.00423 11.72622 10.23244 1.000 17.62499 ? 24  AIB C CB2  1 
HETATM 298 H  H    . AIB A 1 25 ? 14.76381 12.44055 11.15977 1.000 22.36437 ? 24  AIB C H    1 
HETATM 299 H  HB11 . AIB A 1 25 ? 13.17547 13.10932 8.16243  1.000 19.74500 ? 24  AIB C HB11 1 
HETATM 300 H  HB12 . AIB A 1 25 ? 13.53209 13.88027 9.47016  1.000 19.74500 ? 24  AIB C HB12 1 
HETATM 301 H  HB13 . AIB A 1 25 ? 14.64971 13.14435 8.66949  1.000 19.74500 ? 24  AIB C HB13 1 
HETATM 302 H  HB21 . AIB A 1 25 ? 11.39942 11.75442 9.47461  1.000 21.15255 ? 24  AIB C HB21 1 
HETATM 303 H  HB22 . AIB A 1 25 ? 11.81673 10.90906 10.72029 1.000 21.15255 ? 24  AIB C HB22 1 
HETATM 304 H  HB23 . AIB A 1 25 ? 11.77296 12.46789 10.81324 1.000 21.15255 ? 24  AIB C HB23 1 
ATOM   305 N  N    . ASP A 1 26 ? 14.98719 10.33080 8.68080  1.000 21.87186 ? 25  ASP C N    1 
ATOM   306 C  CA   . ASP A 1 26 ? 15.50392 9.38461  7.72431  1.000 27.38397 ? 25  ASP C CA   1 
ATOM   307 C  C    . ASP A 1 26 ? 14.87965 8.02638  7.86706  1.000 16.16571 ? 25  ASP C C    1 
ATOM   308 O  O    . ASP A 1 26 ? 14.84493 7.25710  6.91037  1.000 23.55988 ? 25  ASP C O    1 
ATOM   309 C  CB   B ASP A 1 26 ? 17.02865 9.27179  7.92058  1.000 27.52330 ? 25  ASP C CB   1 
ATOM   310 C  CG   B ASP A 1 26 ? 17.64326 8.18103  7.08239  1.000 30.65026 ? 25  ASP C CG   1 
ATOM   311 O  OD1  B ASP A 1 26 ? 18.01507 7.11222  7.61794  1.000 22.48860 ? 25  ASP C OD1  1 
ATOM   312 O  OD2  B ASP A 1 26 ? 17.76440 8.39738  5.87258  1.000 29.45169 ? 25  ASP C OD2  1 
ATOM   313 H  H    B ASP A 1 26 ? 15.60107 10.63633 9.19985  1.000 26.24880 ? 25  ASP C H    1 
ATOM   314 H  HA   B ASP A 1 26 ? 15.30066 9.69517  6.82813  1.000 32.86334 ? 25  ASP C HA   1 
ATOM   315 H  HB2  B ASP A 1 26 ? 17.44293 10.11237 7.67019  1.000 33.03053 ? 25  ASP C HB2  1 
ATOM   316 H  HB3  B ASP A 1 26 ? 17.21403 9.07509  8.85217  1.000 33.03053 ? 25  ASP C HB3  1 
ATOM   317 N  N    . ARG A 1 27 ? 14.45561 7.67286  9.06982  1.000 11.39083 ? 26  ARG C N    1 
ATOM   318 C  CA   . ARG A 1 27 ? 13.89785 6.34616  9.24365  1.000 17.98958 ? 26  ARG C CA   1 
ATOM   319 C  C    . ARG A 1 27 ? 12.44422 6.22426  8.77441  1.000 16.38671 ? 26  ARG C C    1 
ATOM   320 O  O    . ARG A 1 27 ? 11.88252 5.13234  8.88603  1.000 14.80342 ? 26  ARG C O    1 
ATOM   321 C  CB   . ARG A 1 27 ? 14.01844 5.94295  10.71699 1.000 21.43246 ? 26  ARG C CB   1 
ATOM   322 C  CG   . ARG A 1 27 ? 15.34310 6.34950  11.34652 1.000 21.99901 ? 26  ARG C CG   1 
ATOM   323 C  CD   . ARG A 1 27 ? 16.54790 6.09143  10.49724 1.000 29.89653 ? 26  ARG C CD   1 
ATOM   324 N  NE   . ARG A 1 27 ? 17.71390 5.75004  11.30550 1.000 20.30879 ? 26  ARG C NE   1 
ATOM   325 C  CZ   . ARG A 1 27 ? 18.96761 5.83515  10.88128 1.000 15.15287 ? 26  ARG C CZ   1 
ATOM   326 N  NH1  . ARG A 1 27 ? 19.26175 6.34208  9.69406  1.000 18.99745 ? 26  ARG C NH1  1 
ATOM   327 N  NH2  . ARG A 1 27 ? 19.95869 5.42048  11.68625 1.000 24.16122 ? 26  ARG C NH2  1 
ATOM   328 H  H    . ARG A 1 27 ? 14.47996 8.16622  9.77381  1.000 13.67156 ? 26  ARG C H    1 
ATOM   329 H  HA   . ARG A 1 27 ? 14.40982 5.71664  8.71215  1.000 21.59006 ? 26  ARG C HA   1 
ATOM   330 H  HB2  . ARG A 1 27 ? 13.30660 6.37059  11.21829 1.000 25.72151 ? 26  ARG C HB2  1 
ATOM   331 H  HB3  . ARG A 1 27 ? 13.93947 4.97860  10.78555 1.000 25.72151 ? 26  ARG C HB3  1 
ATOM   332 H  HG2  . ARG A 1 27 ? 15.31709 7.30114  11.53257 1.000 26.40138 ? 26  ARG C HG2  1 
ATOM   333 H  HG3  . ARG A 1 27 ? 15.45763 5.85310  12.17197 1.000 26.40138 ? 26  ARG C HG3  1 
ATOM   334 H  HD2  . ARG A 1 27 ? 16.36513 5.35048  9.89849  1.000 35.87840 ? 26  ARG C HD2  1 
ATOM   335 H  HD3  . ARG A 1 27 ? 16.75552 6.88851  9.98494  1.000 35.87840 ? 26  ARG C HD3  1 
ATOM   336 H  HE   . ARG A 1 27 ? 17.57935 5.47575  12.10940 1.000 24.37312 ? 26  ARG C HE   1 
ATOM   337 H  HH11 . ARG A 1 27 ? 18.63333 6.62494  9.17960  1.000 22.79951 ? 26  ARG C HH11 1 
ATOM   338 H  HH12 . ARG A 1 27 ? 20.08124 6.38849  9.43737  1.000 22.79951 ? 26  ARG C HH12 1 
ATOM   339 H  HH21 . ARG A 1 27 ? 19.77642 5.10494  12.46523 1.000 28.99603 ? 26  ARG C HH21 1 
ATOM   340 H  HH22 . ARG A 1 27 ? 20.77587 5.47038  11.42295 1.000 28.99603 ? 26  ARG C HH22 1 
ATOM   341 N  N    . ILE A 1 28 ? 11.79910 7.30541  8.35191  1.000 25.78141 ? 27  ILE C N    1 
ATOM   342 C  CA   . ILE A 1 28 ? 10.42141 7.22419  7.85892  1.000 18.63519 ? 27  ILE C CA   1 
ATOM   343 C  C    . ILE A 1 28 ? 10.47350 6.63105  6.45019  1.000 22.07010 ? 27  ILE C C    1 
ATOM   344 O  O    . ILE A 1 28 ? 11.35868 6.96675  5.63432  1.000 21.09658 ? 27  ILE C O    1 
ATOM   345 C  CB   . ILE A 1 28 ? 9.74787  8.60906  7.88018  1.000 9.49957  ? 27  ILE C CB   1 
ATOM   346 C  CG1  . ILE A 1 28 ? 9.65844  9.20587  9.29450  1.000 20.09442 ? 27  ILE C CG1  1 
ATOM   347 C  CG2  . ILE A 1 28 ? 8.34492  8.59673  7.22346  1.000 16.83253 ? 27  ILE C CG2  1 
ATOM   348 C  CD1  . ILE A 1 28 ? 9.19586  8.26142  10.37574 1.000 33.56406 ? 27  ILE C CD1  1 
ATOM   349 H  H    . ILE A 1 28 ? 12.13306 8.09781  8.33911  1.000 30.94026 ? 27  ILE C H    1 
ATOM   350 H  HA   . ILE A 1 28 ? 9.89188  6.64181  8.42578  1.000 22.36479 ? 27  ILE C HA   1 
ATOM   351 H  HB   . ILE A 1 28 ? 10.32904 9.17727  7.35078  1.000 11.40206 ? 27  ILE C HB   1 
ATOM   352 H  HG12 . ILE A 1 28 ? 10.53968 9.52284  9.54720  1.000 24.11587 ? 27  ILE C HG12 1 
ATOM   353 H  HG13 . ILE A 1 28 ? 9.03290  9.94691  9.27298  1.000 24.11587 ? 27  ILE C HG13 1 
ATOM   354 H  HG21 . ILE A 1 28 ? 7.95226  9.48032  7.30079  1.000 20.20161 ? 27  ILE C HG21 1 
ATOM   355 H  HG22 . ILE A 1 28 ? 8.43611  8.35597  6.28825  1.000 20.20161 ? 27  ILE C HG22 1 
ATOM   356 H  HG23 . ILE A 1 28 ? 7.78837  7.94635  7.67971  1.000 20.20161 ? 27  ILE C HG23 1 
ATOM   357 H  HD11 . ILE A 1 28 ? 8.97853  8.77336  11.17047 1.000 40.27944 ? 27  ILE C HD11 1 
ATOM   358 H  HD12 . ILE A 1 28 ? 8.41047  7.78501  10.06413 1.000 40.27944 ? 27  ILE C HD12 1 
ATOM   359 H  HD13 . ILE A 1 28 ? 9.90801  7.63268  10.57176 1.000 40.27944 ? 27  ILE C HD13 1 
ATOM   360 N  N    . ARG A 1 29 ? 9.59404  5.67111  6.18834  1.000 18.95519 ? 28  ARG C N    1 
ATOM   361 C  CA   . ARG A 1 29 ? 9.51217  5.07236  4.85933  1.000 19.68162 ? 28  ARG C CA   1 
ATOM   362 C  C    . ARG A 1 29 ? 8.10707  5.32944  4.23748  1.000 17.37854 ? 28  ARG C C    1 
ATOM   363 O  O    . ARG A 1 29 ? 7.10155  5.53093  4.96152  1.000 24.43177 ? 28  ARG C O    1 
ATOM   364 C  CB   . ARG A 1 29 ? 9.84764  3.56946  4.94369  1.000 30.94694 ? 28  ARG C CB   1 
ATOM   365 C  CG   . ARG A 1 29 ? 11.10454 3.25999  5.78007  1.000 42.94854 ? 28  ARG C CG   1 
ATOM   366 C  CD   . ARG A 1 29 ? 12.16785 2.36935  5.08647  1.000 33.15580 ? 28  ARG C CD   1 
ATOM   367 N  NE   . ARG A 1 29 ? 13.32239 2.12955  5.94732  1.000 50.38058 ? 28  ARG C NE   1 
ATOM   368 C  CZ   . ARG A 1 29 ? 14.21616 3.05370  6.29001  1.000 62.50666 ? 28  ARG C CZ   1 
ATOM   369 N  NH1  . ARG A 1 29 ? 14.14924 4.29157  5.82303  1.000 69.97538 ? 28  ARG C NH1  1 
ATOM   370 N  NH2  . ARG A 1 29 ? 15.19826 2.73027  7.12983  1.000 50.81292 ? 28  ARG C NH2  1 
ATOM   371 H  H    . ARG A 1 29 ? 9.03647  5.35019  6.75907  1.000 22.74879 ? 28  ARG C H    1 
ATOM   372 H  HA   . ARG A 1 29 ? 10.16185 5.47216  4.26018  1.000 23.62052 ? 28  ARG C HA   1 
ATOM   373 H  HB2  . ARG A 1 29 ? 9.09941  3.10533  5.35067  1.000 37.13889 ? 28  ARG C HB2  1 
ATOM   374 H  HB3  . ARG A 1 29 ? 9.99859  3.23284  4.04659  1.000 37.13889 ? 28  ARG C HB3  1 
ATOM   375 H  HG2  . ARG A 1 29 ? 11.53556 4.09910  6.00592  1.000 51.54082 ? 28  ARG C HG2  1 
ATOM   376 H  HG3  . ARG A 1 29 ? 10.82818 2.80082  6.58858  1.000 51.54082 ? 28  ARG C HG3  1 
ATOM   377 H  HD2  . ARG A 1 29 ? 11.77145 1.51226  4.86476  1.000 39.78952 ? 28  ARG C HD2  1 
ATOM   378 H  HD3  . ARG A 1 29 ? 12.47722 2.81039  4.27983  1.000 39.78952 ? 28  ARG C HD3  1 
ATOM   379 H  HE   . ARG A 1 29 ? 13.43267 1.33404  6.25490  1.000 60.45927 ? 28  ARG C HE   1 
ATOM   380 H  HH11 . ARG A 1 29 ? 13.51682 4.51439  5.28452  1.000 83.97302 ? 28  ARG C HH11 1 
ATOM   381 H  HH12 . ARG A 1 29 ? 14.73821 4.87236  6.05838  1.000 83.97302 ? 28  ARG C HH12 1 
ATOM   382 H  HH21 . ARG A 1 29 ? 15.24957 1.93145  7.44424  1.000 60.97807 ? 28  ARG C HH21 1 
ATOM   383 H  HH22 . ARG A 1 29 ? 15.78101 3.32028  7.35762  1.000 60.97807 ? 28  ARG C HH22 1 
HETATM 384 N  N    . NH2 A 1 30 ? 8.03507  4.82902  2.90494  1.000 36.34050 ? 29  NH2 C N    1 
HETATM 385 H  HN1  . NH2 A 1 30 ? 7.90273  5.60054  2.47600  1.000 43.61117 ? 29  NH2 C HN1  1 
HETATM 386 H  HN2  . NH2 A 1 30 ? 8.84756  4.58690  2.60795  1.000 43.61117 ? 29  NH2 C HN2  1 
HETATM 387 CD CD   . CD  B 2 .  ? 9.22207  6.03841  15.41364 1.000 16.43641 ? 101 CD  C CD   1 
HETATM 388 O  O    . HOH C 3 .  ? 0.90207  5.93250  14.81386 0.500 30.51312 ? 201 HOH C O    1 
HETATM 389 O  O    . HOH C 3 .  ? 16.988   4.912    14.688   0.500 14.25714 ? 202 HOH C O    1 
HETATM 390 O  O    . HOH C 3 .  ? 15.55433 19.19331 13.55655 1.000 24.78932 ? 203 HOH C O    1 
HETATM 391 O  O    . HOH C 3 .  ? 3.66728  10.49610 17.87835 1.000 35.01186 ? 204 HOH C O    1 
HETATM 392 O  O    . HOH C 3 .  ? 14.181   6.943    4.454    1.000 37.58746 ? 205 HOH C O    1 
HETATM 393 O  O    . HOH C 3 .  ? 2.86387  6.22421  21.30702 1.000 37.15268 ? 206 HOH C O    1 
HETATM 394 O  O    . HOH C 3 .  ? 4.75532  14.55716 9.57098  1.000 31.04066 ? 207 HOH C O    1 
HETATM 395 O  O    . HOH C 3 .  ? -0.454   9.172    7.097    1.000 16.75179 ? 208 HOH C O    1 
HETATM 396 O  O    . HOH C 3 .  ? 15.147   11.973   19.171   1.000 28.74653 ? 209 HOH C O    1 
HETATM 397 O  O    . HOH C 3 .  ? 17.081   7.581    14.283   0.500 12.20668 ? 210 HOH C O    1 
HETATM 398 O  O    . HOH C 3 .  ? -2.639   11.898   10.747   1.000 39.39119 ? 211 HOH C O    1 
HETATM 399 O  O    . HOH C 3 .  ? 1.30800  7.70768  6.01636  1.000 22.31007 ? 212 HOH C O    1 
HETATM 400 O  O    . HOH C 3 .  ? -0.65106 14.89473 12.55121 1.000 35.46700 ? 213 HOH C O    1 
HETATM 401 O  O    . HOH C 3 .  ? 17.090   12.524   8.909    1.000 33.08566 ? 214 HOH C O    1 
HETATM 402 O  O    . HOH C 3 .  ? 9.93331  15.81603 17.44048 1.000 44.78288 ? 215 HOH C O    1 
HETATM 403 O  O    . HOH C 3 .  ? 3.13638  9.01193  19.80006 1.000 35.45556 ? 216 HOH C O    1 
HETATM 404 O  O    . HOH C 3 .  ? 7.47630  -0.95551 17.99986 1.000 29.83941 ? 217 HOH C O    1 
HETATM 405 O  O    . HOH C 3 .  ? 2.76218  0.08747  10.63413 1.000 43.66716 ? 218 HOH C O    1 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
33  S  SG . CYS A 3  ? 0.19198 0.15884 0.19140 -0.01136 -0.04970 -0.02477 2   CYS C SG 
66  S  SG . CYS A 6  ? 0.28155 0.25388 0.29975 0.05070  0.05113  0.02744  5   CYS C SG 
221 S  SG . CYS A 18 ? 0.17439 0.11847 0.23269 -0.01229 0.02986  -0.02553 17  CYS C SG 
259 S  SG . CYS A 21 ? 0.16688 0.17451 0.23752 0.00385  -0.02786 -0.03505 20  CYS C SG 
387 CD CD . CD  B .  ? 0.20611 0.19444 0.22396 -0.02614 -0.00498 0.01142  101 CD  C CD 
# 
