data_9G3U
# 
_entry.id   9G3U 
# 
_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   9G3U         pdb_00009g3u 10.2210/pdb9g3u/pdb 
WWPDB D_1292140220 ?            ?                   
# 
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                        9G3U 
_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 ? 
# 
loop_
_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 
_citation.database_id_Medline 
_citation.details 
_citation.id 
_citation.journal_abbrev 
_citation.journal_id_ASTM 
_citation.journal_id_CSD 
_citation.journal_id_ISSN 
_citation.journal_full 
_citation.journal_issue 
_citation.journal_volume 
_citation.language 
_citation.page_first 
_citation.page_last 
_citation.title 
_citation.year 
_citation.database_id_CSD 
_citation.pdbx_database_id_DOI 
_citation.pdbx_database_id_PubMed 
_citation.pdbx_database_id_patent 
_citation.unpublished_flag 
? ? ? ? ? ? ? US ? ? primary J.Inorg.Biochem.                                 JIBIDJ 0525 0162-0134 ? ? 264 ? 112810 112810 
'Structural insights into temperature-dependent dynamics of METPsc1, a miniaturized electron-transfer protein.' 2025 ? 
10.1016/j.jinorgbio.2024.112810 39689412 ? ? 
? ? ? ? ? ? ? DK ? ? 1       'Acta Crystallogr., Sect. D: Biol. Crystallogr.' ABCRE6 0766 0907-4449 ? ? 75  ? 861    877    
'Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix'    2019 ? 
10.1107/S2059798319011471       31588918 ? ? 
# 
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 ?                   
1       'Liebschner, D.'    12 0000-0003-3921-3209 
1       'Afonine, P.V.'     13 0000-0002-5052-991X 
1       'Baker, M.L.'       14 ?                   
1       'Bunkoczi, G.'      15 ?                   
1       'Chen, V.B.'        16 0000-0003-2492-979X 
1       'Croll, T.I.'       17 ?                   
1       'Hintze, B.'        18 0000-0002-4871-2096 
1       'Hung, L.W.'        19 0000-0001-6690-8458 
1       'Jain, S.'          20 ?                   
1       'McCoy, A.J.'       21 ?                   
1       'Moriarty, N.W.'    22 0000-0001-8857-9464 
1       'Oeffner, R.D.'     23 0000-0003-3107-2202 
1       'Poon, B.K.'        24 0000-0001-9633-6067 
1       'Prisant, M.G.'     25 ?                   
1       'Read, R.J.'        26 0000-0001-8273-0047 
1       'Richardson, J.S.'  27 0000-0002-3311-2944 
1       'Richardson, D.C.'  28 ?                   
1       'Sammito, M.D.'     29 0000-0002-8346-9247 
1       'Sobolev, O.V.'     30 0000-0002-0623-3214 
1       'Stockwell, D.H.'   31 ?                   
1       'Terwilliger, T.C.' 32 0000-0001-6384-0320 
1       'Urzhumtsev, A.G.'  33 ?                   
1       'Videau, L.L.'      34 ?                   
1       'Williams, C.J.'    35 ?                   
1       'Adams, P.D.'       36 0000-0001-9333-8219 
# 
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   15 ? ? ? ? 
# 
_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                'chemically synthesized' 
# 
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  201 215 HOH HOH C . 
C 3 HOH 2  202 202 HOH HOH C . 
C 3 HOH 3  203 225 HOH HOH C . 
C 3 HOH 4  204 223 HOH HOH C . 
C 3 HOH 5  205 209 HOH HOH C . 
C 3 HOH 6  206 207 HOH HOH C . 
C 3 HOH 7  207 213 HOH HOH C . 
C 3 HOH 8  208 222 HOH HOH C . 
C 3 HOH 9  209 212 HOH HOH C . 
C 3 HOH 10 210 218 HOH HOH C . 
C 3 HOH 11 211 204 HOH HOH C . 
C 3 HOH 12 212 211 HOH HOH C . 
C 3 HOH 13 213 220 HOH HOH C . 
C 3 HOH 14 214 216 HOH HOH C . 
C 3 HOH 15 215 201 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 reduction' ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .         2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? XDS    ? ? ? .         3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHENIX ? ? ? .         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                     9G3U 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     35.029 
_cell.length_a_esd                 ? 
_cell.length_b                     57.107 
_cell.length_b_esd                 ? 
_cell.length_c                     19.598 
_cell.length_c_esd                 ? 
_cell.volume                       39203.861 
_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                         9G3U 
_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                   9G3U 
_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                     300 
_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                          29.44 
_reflns.entry_id                                       9G3U 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              2.20 
_reflns.d_resolution_low                               29.86 
_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                                     4341 
_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                           90.3 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                1.6 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          5.18 
_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                                   0.991 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.148 
_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                                    2.20 
_reflns_shell.d_res_low                                     2.30 
_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                             100 
_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                                  0.806 
_reflns_shell.pdbx_CC_star                                  ? 
_reflns_shell.pdbx_R_split                                  ? 
_reflns_shell.percent_possible_all                          ? 
_reflns_shell.Rmerge_I_all                                  ? 
_reflns_shell.Rmerge_I_obs                                  0.367 
_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                               43.67 
_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                                 9G3U 
_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                            2.20 
_refine.ls_d_res_low                             29.86 
_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                     1033 
_refine.ls_number_reflns_R_free                  ? 
_refine.ls_number_reflns_R_work                  0 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    92.31 
_refine.ls_percent_reflns_R_free                 ? 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1731 
_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                       0.1731 
_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                          1.38 
_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          'MOLECULAR REPLACEMENT' 
_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                 15.6469 
_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                            0.1714 
_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                       2.20 
_refine_hist.d_res_low                        29.86 
_refine_hist.number_atoms_solvent             15 
_refine_hist.number_atoms_total               220 
_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' ? 0.0089  ? 204 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.2819  ? 276 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0485  ? 25  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0101  ? 38  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 14.3574 ? 74  ? f_dihedral_angle_d ? ? 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.d_res_high                       2.20 
_refine_ls_shell.d_res_low                        2.32 
_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             138 
_refine_ls_shell.percent_reflns_obs               93.88 
_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                  0.2858 
_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                     9G3U 
_struct.title                        
;Crystal Structure of the artificial protein METP in complex with cadmium ion at different temperatures. Room temperature data collection
;
_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        9G3U 
_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                    9G3U 
_struct_ref.pdbx_db_accession          9G3U 
_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              9G3U 
_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             9G3U 
_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_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
loop_
_pdbx_struct_assembly_prop.biol_id 
_pdbx_struct_assembly_prop.type 
_pdbx_struct_assembly_prop.value 
_pdbx_struct_assembly_prop.details 
1 'ABSA (A^2)' 260  ? 
1 MORE         -1   ? 
1 'SSA (A^2)'  2000 ? 
# 
_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 ? ? ? ? ? ? ? 1.340 ? ? 
covale2 covale both ? A ASP 9  C  ? ? ? 1_555 A AIB 10 N  ? ? C ASP 8  C AIB 9   1_555 ? ? ? ? ? ? ? 1.331 ? ? 
covale3 covale both ? A AIB 10 C  ? ? ? 1_555 A SER 11 N  ? ? C AIB 9  C SER 10  1_555 ? ? ? ? ? ? ? 1.328 ? ? 
covale4 covale both ? A SER 24 C  ? ? ? 1_555 A AIB 25 N  ? ? C SER 23 C AIB 24  1_555 ? ? ? ? ? ? ? 1.327 ? ? 
covale5 covale both ? A AIB 25 C  ? ? ? 1_555 A ASP 26 N  ? ? C AIB 24 C ASP 25  1_555 ? ? ? ? ? ? ? 1.337 ? ? 
covale6 covale both ? A ARG 29 C  ? ? ? 1_555 A NH2 30 N  ? ? C ARG 28 C NH2 29  1_555 ? ? ? ? ? ? ? 1.430 ? ? 
metalc1 metalc ?    ? A CYS 3  SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 2  C CD  101 1_555 ? ? ? ? ? ? ? 2.625 ? ? 
metalc2 metalc ?    ? A CYS 6  SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 5  C CD  101 1_555 ? ? ? ? ? ? ? 2.790 ? ? 
metalc3 metalc ?    ? A CYS 18 SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 17 C CD  101 1_555 ? ? ? ? ? ? ? 2.685 ? ? 
metalc4 metalc ?    ? A CYS 21 SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 20 C CD  101 1_555 ? ? ? ? ? ? ? 2.733 ? ? 
# 
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_555 103.9 ? 
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_555 113.5 ? 
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_555 115.2 ? 
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_555 105.6 ? 
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 95.0  ? 
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_555 121.0 ? 
# 
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                   9G3U 
_pdbx_entry_details.nonpolymer_details         ? 
_pdbx_entry_details.sequence_details           ? 
_pdbx_entry_details.compound_details           ? 
_pdbx_entry_details.source_details             ? 
_pdbx_entry_details.has_ligand_of_interest     Y 
_pdbx_entry_details.has_protein_modification   Y 
# 
loop_
_pdbx_validate_close_contact.id 
_pdbx_validate_close_contact.PDB_model_num 
_pdbx_validate_close_contact.auth_atom_id_1 
_pdbx_validate_close_contact.auth_asym_id_1 
_pdbx_validate_close_contact.auth_comp_id_1 
_pdbx_validate_close_contact.auth_seq_id_1 
_pdbx_validate_close_contact.PDB_ins_code_1 
_pdbx_validate_close_contact.label_alt_id_1 
_pdbx_validate_close_contact.auth_atom_id_2 
_pdbx_validate_close_contact.auth_asym_id_2 
_pdbx_validate_close_contact.auth_comp_id_2 
_pdbx_validate_close_contact.auth_seq_id_2 
_pdbx_validate_close_contact.PDB_ins_code_2 
_pdbx_validate_close_contact.label_alt_id_2 
_pdbx_validate_close_contact.dist 
1 1 C  C ARG 28  ? ? HN1 C NH2 29  ? ? 1.59 
2 1 O  C HOH 205 ? ? O   C HOH 208 ? ? 1.89 
3 1 O  C HOH 204 ? ? O   C HOH 209 ? ? 1.92 
4 1 OG C SER 3   ? ? O   C ARG 26  ? ? 2.04 
5 1 O  C HOH 205 ? ? O   C HOH 210 ? ? 2.11 
# 
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 H C GLY 14  ? ? 1_555 O C ASN 19  ? ? 6_554 1.51 
2 1 O C HOH 215 ? ? 1_555 O C HOH 215 ? ? 3_556 1.90 
3 1 O C HOH 206 ? ? 1_555 O C HOH 211 ? ? 8_456 1.96 
4 1 O C HOH 214 ? ? 1_555 O C HOH 214 ? ? 4_557 2.03 
5 1 O C HOH 211 ? ? 1_555 O C HOH 211 ? ? 3_656 2.19 
# 
loop_
_pdbx_validate_rmsd_angle.id 
_pdbx_validate_rmsd_angle.PDB_model_num 
_pdbx_validate_rmsd_angle.auth_atom_id_1 
_pdbx_validate_rmsd_angle.auth_asym_id_1 
_pdbx_validate_rmsd_angle.auth_comp_id_1 
_pdbx_validate_rmsd_angle.auth_seq_id_1 
_pdbx_validate_rmsd_angle.PDB_ins_code_1 
_pdbx_validate_rmsd_angle.label_alt_id_1 
_pdbx_validate_rmsd_angle.auth_atom_id_2 
_pdbx_validate_rmsd_angle.auth_asym_id_2 
_pdbx_validate_rmsd_angle.auth_comp_id_2 
_pdbx_validate_rmsd_angle.auth_seq_id_2 
_pdbx_validate_rmsd_angle.PDB_ins_code_2 
_pdbx_validate_rmsd_angle.label_alt_id_2 
_pdbx_validate_rmsd_angle.auth_atom_id_3 
_pdbx_validate_rmsd_angle.auth_asym_id_3 
_pdbx_validate_rmsd_angle.auth_comp_id_3 
_pdbx_validate_rmsd_angle.auth_seq_id_3 
_pdbx_validate_rmsd_angle.PDB_ins_code_3 
_pdbx_validate_rmsd_angle.label_alt_id_3 
_pdbx_validate_rmsd_angle.angle_value 
_pdbx_validate_rmsd_angle.angle_target_value 
_pdbx_validate_rmsd_angle.angle_deviation 
_pdbx_validate_rmsd_angle.angle_standard_deviation 
_pdbx_validate_rmsd_angle.linker_flag 
1 1 CA C CYS 20 ? ? CB C CYS 20 ? ? SG C CYS 20 ? ? 121.71 114.20 7.51   1.10 N 
2 1 CA C ARG 28 ? ? C  C ARG 28 ? ? N  C NH2 29 ? ? 82.01  117.20 -35.19 2.20 Y 
3 1 O  C ARG 28 ? ? C  C ARG 28 ? ? N  C NH2 29 ? ? 137.28 122.70 14.58  1.60 Y 
# 
loop_
_pdbx_validate_torsion.id 
_pdbx_validate_torsion.PDB_model_num 
_pdbx_validate_torsion.auth_comp_id 
_pdbx_validate_torsion.auth_asym_id 
_pdbx_validate_torsion.auth_seq_id 
_pdbx_validate_torsion.PDB_ins_code 
_pdbx_validate_torsion.label_alt_id 
_pdbx_validate_torsion.phi 
_pdbx_validate_torsion.psi 
1 1 ARG C 13 ? ? -170.48 142.43 
2 1 ASN C 19 ? ? -94.13  -60.84 
# 
_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     213 
_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 
# 
_pdbx_initial_refinement_model.id               1 
_pdbx_initial_refinement_model.entity_id_list   ? 
_pdbx_initial_refinement_model.type             'experimental model' 
_pdbx_initial_refinement_model.source_name      Other 
_pdbx_initial_refinement_model.accession_code   ? 
_pdbx_initial_refinement_model.details          'same structure at 100K' 
# 
_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                    9G3U 
_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]   0.028548 
_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]   0.017511 
_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]   0.051026 
_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  ? 4.38702  6.09184  6.83524  1.000 32.32146  ? 0   ACE C C    1 
HETATM 2   O  O    . ACE A 1 1  ? 3.31257  6.03649  7.44738  1.000 28.95315  ? 0   ACE C O    1 
HETATM 3   C  CH3  . ACE A 1 1  ? 4.47002  6.58803  5.42388  1.000 37.93065  ? 0   ACE C CH3  1 
HETATM 4   H  H1   . ACE A 1 1  ? 5.07946  7.49116  5.39153  1.000 45.40455  ? 0   ACE C H1   1 
HETATM 5   H  H2   . ACE A 1 1  ? 4.92293  5.82134  4.79527  1.000 45.40455  ? 0   ACE C H2   1 
HETATM 6   H  H3   . ACE A 1 1  ? 3.46804  6.81255  5.05818  1.000 45.40455  ? 0   ACE C H3   1 
ATOM   7   N  N    . TYR A 1 2  ? 5.57133  5.73890  7.35255  1.000 45.88671  ? 1   TYR C N    1 
ATOM   8   C  CA   . TYR A 1 2  ? 5.73332  5.23958  8.70942  1.000 58.61998  ? 1   TYR C CA   1 
ATOM   9   C  C    . TYR A 1 2  ? 7.16740  5.39369  9.22560  1.000 28.78651  ? 1   TYR C C    1 
ATOM   10  O  O    . TYR A 1 2  ? 8.10878  5.65070  8.45580  1.000 34.92929  ? 1   TYR C O    1 
ATOM   11  C  CB   . TYR A 1 2  ? 5.34989  3.75634  8.78855  1.000 44.91626  ? 1   TYR C CB   1 
ATOM   12  C  CG   . TYR A 1 2  ? 6.36553  2.87681  8.10841  1.000 39.82852  ? 1   TYR C CG   1 
ATOM   13  C  CD1  . TYR A 1 2  ? 6.30370  2.66271  6.74199  1.000 23.94606  ? 1   TYR C CD1  1 
ATOM   14  C  CD2  . TYR A 1 2  ? 7.40886  2.29658  8.81911  1.000 49.28043  ? 1   TYR C CD2  1 
ATOM   15  C  CE1  . TYR A 1 2  ? 7.22897  1.88300  6.10366  1.000 61.23656  ? 1   TYR C CE1  1 
ATOM   16  C  CE2  . TYR A 1 2  ? 8.34839  1.52085  8.18351  1.000 70.12090  ? 1   TYR C CE2  1 
ATOM   17  C  CZ   . TYR A 1 2  ? 8.24814  1.31856  6.82242  1.000 61.11409  ? 1   TYR C CZ   1 
ATOM   18  O  OH   . TYR A 1 2  ? 9.15326  0.54275  6.15457  1.000 63.97206  ? 1   TYR C OH   1 
ATOM   19  H  H    . TYR A 1 2  ? 6.31307  5.78332  6.91961  1.000 54.95182  ? 1   TYR C H    1 
ATOM   20  H  HA   . TYR A 1 2  ? 5.14729  5.76144  9.27961  1.000 70.23175  ? 1   TYR C HA   1 
ATOM   21  H  HB2  . TYR A 1 2  ? 5.29281  3.49081  9.71975  1.000 53.78727  ? 1   TYR C HB2  1 
ATOM   22  H  HB3  . TYR A 1 2  ? 4.49331  3.62456  8.35289  1.000 53.78727  ? 1   TYR C HB3  1 
ATOM   23  H  HD1  . TYR A 1 2  ? 5.62044  3.05626  6.24888  1.000 28.62304  ? 1   TYR C HD1  1 
ATOM   24  H  HD2  . TYR A 1 2  ? 7.47222  2.43492  9.73658  1.000 59.02428  ? 1   TYR C HD2  1 
ATOM   25  H  HE1  . TYR A 1 2  ? 7.16598  1.73736  5.18730  1.000 73.37164  ? 1   TYR C HE1  1 
ATOM   26  H  HE2  . TYR A 1 2  ? 9.04443  1.13630  8.66574  1.000 84.03285  ? 1   TYR C HE2  1 
ATOM   27  H  HH   . TYR A 1 2  ? 8.84667  0.32587  5.40319  1.000 76.65424  ? 1   TYR C HH   1 
ATOM   28  N  N    . CYS A 1 3  ? 7.32632  5.20797  10.53441 1.000 34.73877  ? 2   CYS C N    1 
ATOM   29  C  CA   . CYS A 1 3  ? 8.62838  5.25789  11.17884 1.000 14.94110  ? 2   CYS C CA   1 
ATOM   30  C  C    . CYS A 1 3  ? 9.18207  3.84878  11.31815 1.000 48.06020  ? 2   CYS C C    1 
ATOM   31  O  O    . CYS A 1 3  ? 8.61049  3.02934  12.04311 1.000 31.24266  ? 2   CYS C O    1 
ATOM   32  C  CB   . CYS A 1 3  ? 8.59489  5.89181  12.56633 1.000 28.40060  ? 2   CYS C CB   1 
ATOM   33  S  SG   . CYS A 1 3  ? 10.17264 5.50666  13.34599 1.000 31.01120  ? 2   CYS C SG   1 
ATOM   34  H  H    . CYS A 1 3  ? 6.67907  5.04850  11.07776 1.000 41.57429  ? 2   CYS C H    1 
ATOM   35  H  HA   . CYS A 1 3  ? 9.19746  5.79681  10.60734 1.000 17.81709  ? 2   CYS C HA   1 
ATOM   36  H  HB2  . CYS A 1 3  ? 8.49167  6.85382  12.49710 1.000 33.96849  ? 2   CYS C HB2  1 
ATOM   37  H  HB3  . CYS A 1 3  ? 7.87116  5.51752  13.09266 1.000 33.96849  ? 2   CYS C HB3  1 
ATOM   38  N  N    . SER A 1 4  ? 10.32252 3.59019  10.68357 1.000 29.56881  ? 3   SER C N    1 
ATOM   39  C  CA   . SER A 1 4  ? 10.87234 2.24469  10.67821 1.000 40.46060  ? 3   SER C CA   1 
ATOM   40  C  C    . SER A 1 4  ? 11.29240 1.79159  12.06335 1.000 28.41631  ? 3   SER C C    1 
ATOM   41  O  O    . SER A 1 4  ? 11.35163 0.58225  12.30932 1.000 58.53806  ? 3   SER C O    1 
ATOM   42  C  CB   . SER A 1 4  ? 12.05580 2.18899  9.71158  1.000 42.72489  ? 3   SER C CB   1 
ATOM   43  O  OG   . SER A 1 4  ? 12.74655 3.42789  9.72222  1.000 70.49873  ? 3   SER C OG   1 
ATOM   44  H  H    . SER A 1 4  ? 10.78977 4.17087  10.25451 1.000 35.37034  ? 3   SER C H    1 
ATOM   45  H  HA   . SER A 1 4  ? 10.19937 1.62011  10.36532 1.000 48.44048  ? 3   SER C HA   1 
ATOM   46  H  HB2  . SER A 1 4  ? 12.66116 1.48326  9.98794  1.000 51.15764  ? 3   SER C HB2  1 
ATOM   47  H  HB3  . SER A 1 4  ? 11.72850 2.01333  8.81552  1.000 51.15764  ? 3   SER C HB3  1 
ATOM   48  H  HG   . SER A 1 4  ? 13.57030 3.29842  9.62088  1.000 84.48624  ? 3   SER C HG   1 
ATOM   49  N  N    . ASP A 1 5  ? 11.57206 2.72235  12.97720 1.000 24.56650  ? 4   ASP C N    1 
ATOM   50  C  CA   . ASP A 1 5  ? 12.09927 2.32553  14.27199 1.000 18.30957  ? 4   ASP C CA   1 
ATOM   51  C  C    . ASP A 1 5  ? 11.01386 2.00198  15.29101 1.000 33.85090  ? 4   ASP C C    1 
ATOM   52  O  O    . ASP A 1 5  ? 11.28475 1.25695  16.23723 1.000 45.79987  ? 4   ASP C O    1 
ATOM   53  C  CB   . ASP A 1 5  ? 13.02190 3.41243  14.84069 1.000 20.94798  ? 4   ASP C CB   1 
ATOM   54  C  CG   . ASP A 1 5  ? 14.50566 3.17053  14.50111 1.000 44.07548  ? 4   ASP C CG   1 
ATOM   55  O  OD1  . ASP A 1 5  ? 14.83784 2.22106  13.75039 1.000 33.78281  ? 4   ASP C OD1  1 
ATOM   56  O  OD2  . ASP A 1 5  ? 15.35538 3.93984  14.99801 1.000 58.32976  ? 4   ASP C OD2  1 
ATOM   57  H  H    . ASP A 1 5  ? 11.46596 3.56891  12.86913 1.000 29.36756  ? 4   ASP C H    1 
ATOM   58  H  HA   . ASP A 1 5  ? 12.63449 1.52635  14.14653 1.000 21.85925  ? 4   ASP C HA   1 
ATOM   59  H  HB2  . ASP A 1 5  ? 12.76519 4.27115  14.46973 1.000 25.02535  ? 4   ASP C HB2  1 
ATOM   60  H  HB3  . ASP A 1 5  ? 12.93377 3.42858  15.80655 1.000 25.02535  ? 4   ASP C HB3  1 
ATOM   61  N  N    . CYS A 1 6  ? 9.80326  2.51823  15.11363 1.000 40.00134  ? 5   CYS C N    1 
ATOM   62  C  CA   . CYS A 1 6  ? 8.70018  2.05539  15.95490 1.000 51.16779  ? 5   CYS C CA   1 
ATOM   63  C  C    . CYS A 1 6  ? 7.39483  1.86971  15.20163 1.000 26.39894  ? 5   CYS C C    1 
ATOM   64  O  O    . CYS A 1 6  ? 6.47821  1.27829  15.76876 1.000 35.90561  ? 5   CYS C O    1 
ATOM   65  C  CB   . CYS A 1 6  ? 8.46387  3.02661  17.10431 1.000 56.21031  ? 5   CYS C CB   1 
ATOM   66  S  SG   . CYS A 1 6  ? 7.60457  4.46230  16.58800 1.000 53.09035  ? 5   CYS C SG   1 
ATOM   67  H  H    . CYS A 1 6  ? 9.59876  3.11830  14.53252 1.000 47.88937  ? 5   CYS C H    1 
ATOM   68  H  HA   . CYS A 1 6  ? 8.94446  1.19980  16.34116 1.000 61.28912  ? 5   CYS C HA   1 
ATOM   69  H  HB2  . CYS A 1 6  ? 7.93570  2.58684  17.78881 1.000 67.34014  ? 5   CYS C HB2  1 
ATOM   70  H  HB3  . CYS A 1 6  ? 9.31942  3.30049  17.47028 1.000 67.34014  ? 5   CYS C HB3  1 
ATOM   71  N  N    . GLY A 1 7  ? 7.26960  2.33471  13.96392 1.000 44.75983  ? 6   GLY C N    1 
ATOM   72  C  CA   . GLY A 1 7  ? 6.07074  2.13395  13.18083 1.000 34.64498  ? 6   GLY C CA   1 
ATOM   73  C  C    . GLY A 1 7  ? 4.99247  3.16914  13.37810 1.000 22.19715  ? 6   GLY C C    1 
ATOM   74  O  O    . GLY A 1 7  ? 3.84110  2.91153  13.01485 1.000 32.91220  ? 6   GLY C O    1 
ATOM   75  H  H    . GLY A 1 7  ? 7.88031  2.77806  13.55152 1.000 53.59956  ? 6   GLY C H    1 
ATOM   76  H  HA2  . GLY A 1 7  ? 6.31161  2.13555  12.24122 1.000 41.46175  ? 6   GLY C HA2  1 
ATOM   77  H  HA3  . GLY A 1 7  ? 5.69395  1.26968  13.40879 1.000 41.46175  ? 6   GLY C HA3  1 
ATOM   78  N  N    . ALA A 1 8  ? 5.31275  4.31764  13.95515 1.000 29.34119  ? 7   ALA C N    1 
ATOM   79  C  CA   . ALA A 1 8  ? 4.34331  5.38625  14.10134 1.000 35.79993  ? 7   ALA C CA   1 
ATOM   80  C  C    . ALA A 1 8  ? 4.01042  5.97222  12.73887 1.000 49.58333  ? 7   ALA C C    1 
ATOM   81  O  O    . ALA A 1 8  ? 4.76947  5.81649  11.77520 1.000 29.50980  ? 7   ALA C O    1 
ATOM   82  C  CB   . ALA A 1 8  ? 4.88959  6.46717  15.02370 1.000 29.65861  ? 7   ALA C CB   1 
ATOM   83  H  H    . ALA A 1 8  ? 6.09036  4.50319  14.27214 1.000 35.09720  ? 7   ALA C H    1 
ATOM   84  H  HA   . ALA A 1 8  ? 3.52509  5.04465  14.49469 1.000 42.84768  ? 7   ALA C HA   1 
ATOM   85  H  HB1  . ALA A 1 8  ? 4.29577  7.23374  14.99827 1.000 35.47810  ? 7   ALA C HB1  1 
ATOM   86  H  HB2  . ALA A 1 8  ? 4.93862  6.11655  15.92678 1.000 35.47810  ? 7   ALA C HB2  1 
ATOM   87  H  HB3  . ALA A 1 8  ? 5.77434  6.72390  14.72005 1.000 35.47810  ? 7   ALA C HB3  1 
ATOM   88  N  N    . ASP A 1 9  ? 2.86305  6.65605  12.65803 1.000 43.24570  ? 8   ASP C N    1 
ATOM   89  C  CA   . ASP A 1 9  ? 2.39886  7.16555  11.36077 1.000 67.18776  ? 8   ASP C CA   1 
ATOM   90  C  C    . ASP A 1 9  ? 3.16008  8.43161  10.93596 1.000 18.54083  ? 8   ASP C C    1 
ATOM   91  O  O    . ASP A 1 9  ? 3.30720  9.36516  11.71555 1.000 48.06551  ? 8   ASP C O    1 
ATOM   92  C  CB   . ASP A 1 9  ? 0.89444  7.46459  11.37378 1.000 78.38950  ? 8   ASP C CB   1 
ATOM   93  C  CG   . ASP A 1 9  ? 0.36007  7.85468  9.98868  1.000 47.59797  ? 8   ASP C CG   1 
ATOM   94  O  OD1  . ASP A 1 9  ? 0.01680  6.95257  9.18703  1.000 109.77832 ? 8   ASP C OD1  1 
ATOM   95  O  OD2  . ASP A 1 9  ? 0.30258  9.06505  9.69194  1.000 53.65905  ? 8   ASP C OD2  1 
ATOM   96  H  H    . ASP A 1 9  ? 2.34784  6.83394  13.32325 1.000 51.78261  ? 8   ASP C H    1 
ATOM   97  H  HA   . ASP A 1 9  ? 2.56439  6.47117  10.70400 1.000 80.51308  ? 8   ASP C HA   1 
ATOM   98  H  HB2  . ASP A 1 9  ? 0.41663  6.67367  11.66878 1.000 93.95516  ? 8   ASP C HB2  1 
ATOM   99  H  HB3  . ASP A 1 9  ? 0.72302  8.20146  11.98085 1.000 93.95516  ? 8   ASP C HB3  1 
HETATM 100 N  N    . AIB A 1 10 ? 3.61512  8.44762  9.68489  1.000 44.47183  ? 9   AIB C N    1 
HETATM 101 C  CA   . AIB A 1 10 ? 4.42277  9.53908  9.13734  1.000 20.93838  ? 9   AIB C CA   1 
HETATM 102 C  C    . AIB A 1 10 ? 3.95435  10.91749 9.58505  1.000 53.45647  ? 9   AIB C C    1 
HETATM 103 O  O    . AIB A 1 10 ? 4.75641  11.84980 9.72944  1.000 33.58210  ? 9   AIB C O    1 
HETATM 104 C  CB1  . AIB A 1 10 ? 4.30178  9.57250  7.59952  1.000 10.48480  ? 9   AIB C CB1  1 
HETATM 105 C  CB2  . AIB A 1 10 ? 5.88502  9.31241  9.54191  1.000 40.40963  ? 9   AIB C CB2  1 
HETATM 106 H  H    . AIB A 1 10 ? 3.46639  7.82066  9.11533  1.000 53.25396  ? 9   AIB C H    1 
HETATM 107 H  HB11 . AIB A 1 10 ? 4.66093  10.39289 7.22688  1.000 12.46953  ? 9   AIB C HB11 1 
HETATM 108 H  HB12 . AIB A 1 10 ? 4.78088  8.83872  7.18367  1.000 12.46953  ? 9   AIB C HB12 1 
HETATM 109 H  HB13 . AIB A 1 10 ? 3.37860  9.50933  7.30857  1.000 12.46953  ? 9   AIB C HB13 1 
HETATM 110 H  HB21 . AIB A 1 10 ? 6.48109  9.92602  9.08466  1.000 48.37932  ? 9   AIB C HB21 1 
HETATM 111 H  HB22 . AIB A 1 10 ? 6.01568  9.44011  10.49455 1.000 48.37932  ? 9   AIB C HB22 1 
HETATM 112 H  HB23 . AIB A 1 10 ? 6.17895  8.41289  9.32892  1.000 48.37932  ? 9   AIB C HB23 1 
ATOM   113 N  N    . SER A 1 11 ? 2.64856  11.02984 9.80012  1.000 28.92980  ? 10  SER C N    1 
ATOM   114 C  CA   . SER A 1 11 ? 2.04143  12.26785 10.23375 1.000 34.24796  ? 10  SER C CA   1 
ATOM   115 C  C    . SER A 1 11 ? 2.48528  12.68893 11.63595 1.000 42.53284  ? 10  SER C C    1 
ATOM   116 O  O    . SER A 1 11 ? 2.12464  13.76833 12.11413 1.000 39.35327  ? 10  SER C O    1 
ATOM   117 C  CB   . SER A 1 11 ? 0.52625  12.10629 10.19509 1.000 38.28434  ? 10  SER C CB   1 
ATOM   118 O  OG   . SER A 1 11 ? 0.13988  10.97060 10.96253 1.000 49.18662  ? 10  SER C OG   1 
ATOM   119 H  H    . SER A 1 11 ? 2.08640  10.38703 9.69824  1.000 34.60353  ? 10  SER C H    1 
ATOM   120 H  HA   . SER A 1 11 ? 2.31747  12.98059 9.63651  1.000 40.98531  ? 10  SER C HA   1 
ATOM   121 H  HB2  . SER A 1 11 ? 0.11075  12.89981 10.56736 1.000 45.82898  ? 10  SER C HB2  1 
ATOM   122 H  HB3  . SER A 1 11 ? 0.24148  11.98276 9.27610  1.000 45.82898  ? 10  SER C HB3  1 
ATOM   123 H  HG   . SER A 1 11 ? -0.69062 10.97788 11.08830 1.000 58.91171  ? 10  SER C HG   1 
ATOM   124 N  N    . GLN A 1 12 ? 3.28515  11.84835 12.28935 1.000 47.50037  ? 11  GLN C N    1 
ATOM   125 C  CA   . GLN A 1 12 ? 3.74189  12.10209 13.65342 1.000 50.62227  ? 11  GLN C CA   1 
ATOM   126 C  C    . GLN A 1 12 ? 5.18321  12.62049 13.72200 1.000 36.58282  ? 11  GLN C C    1 
ATOM   127 O  O    . GLN A 1 12 ? 5.70216  12.83845 14.82256 1.000 49.46126  ? 11  GLN C O    1 
ATOM   128 C  CB   . GLN A 1 12 ? 3.58845  10.81839 14.49261 1.000 60.22813  ? 11  GLN C CB   1 
ATOM   129 C  CG   . GLN A 1 12 ? 2.16159  10.24088 14.50913 1.000 48.72626  ? 11  GLN C CG   1 
ATOM   130 C  CD   . GLN A 1 12 ? 2.00401  9.02037  15.41107 1.000 61.92146  ? 11  GLN C CD   1 
ATOM   131 O  OE1  . GLN A 1 12 ? 1.51807  7.97006  14.97653 1.000 51.94857  ? 11  GLN C OE1  1 
ATOM   132 N  NE2  . GLN A 1 12 ? 2.40228  9.15807  16.67128 1.000 35.30913  ? 11  GLN C NE2  1 
ATOM   133 H  H    . GLN A 1 12 ? 3.58145  11.11225 11.95774 1.000 56.88821  ? 11  GLN C H    1 
ATOM   134 H  HA   . GLN A 1 12 ? 3.18216  12.78621 14.05290 1.000 60.63449  ? 11  GLN C HA   1 
ATOM   135 H  HB2  . GLN A 1 12 ? 4.17678  10.13827 14.12903 1.000 72.16152  ? 11  GLN C HB2  1 
ATOM   136 H  HB3  . GLN A 1 12 ? 3.83637  11.01594 15.40935 1.000 72.16152  ? 11  GLN C HB3  1 
ATOM   137 H  HG2  . GLN A 1 12 ? 1.55149  10.92460 14.82725 1.000 58.35928  ? 11  GLN C HG2  1 
ATOM   138 H  HG3  . GLN A 1 12 ? 1.92153  9.97548  13.60755 1.000 58.35928  ? 11  GLN C HG3  1 
ATOM   139 H  HE21 . GLN A 1 12 ? 2.72862  9.90710  16.93970 1.000 42.25872  ? 11  GLN C HE21 1 
ATOM   140 H  HE22 . GLN A 1 12 ? 2.33370  8.49815  17.21846 1.000 42.25872  ? 11  GLN C HE22 1 
ATOM   141 N  N    . VAL A 1 13 ? 5.83448  12.83542 12.58634 1.000 32.08449  ? 12  VAL C N    1 
ATOM   142 C  CA   . VAL A 1 13 ? 7.15651  13.44488 12.57481 1.000 38.08837  ? 12  VAL C CA   1 
ATOM   143 C  C    . VAL A 1 13 ? 7.01071  14.96331 12.61754 1.000 35.71758  ? 12  VAL C C    1 
ATOM   144 O  O    . VAL A 1 13 ? 6.01962  15.52776 12.13514 1.000 49.23601  ? 12  VAL C O    1 
ATOM   145 C  CB   . VAL A 1 13 ? 7.95100  13.00600 11.33000 1.000 22.55612  ? 12  VAL C CB   1 
ATOM   146 C  CG1  A VAL A 1 13 ? 7.59300  13.89100 10.14600 0.830 91.79685  ? 12  VAL C CG1  1 
ATOM   147 C  CG2  A VAL A 1 13 ? 9.42400  13.06100 11.62500 0.830 66.08513  ? 12  VAL C CG2  1 
ATOM   148 H  H    . VAL A 1 13 ? 5.53198  12.63655 11.80571 1.000 38.38915  ? 12  VAL C H    1 
ATOM   149 H  HA   . VAL A 1 13 ? 7.64797  13.16356 13.36275 1.000 45.59381  ? 12  VAL C HA   1 
ATOM   150 H  HB   A VAL A 1 13 ? 7.71869  12.09084 11.10769 0.830 26.95511  ? 12  VAL C HB   1 
ATOM   151 H  HG11 A VAL A 1 13 ? 7.93491  13.48477 9.33423  0.830 110.04399 ? 12  VAL C HG11 1 
ATOM   152 H  HG12 A VAL A 1 13 ? 6.63292  13.97288 10.09423 0.830 110.04399 ? 12  VAL C HG12 1 
ATOM   153 H  HG13 A VAL A 1 13 ? 7.99275  14.76377 10.27289 0.830 110.04399 ? 12  VAL C HG13 1 
ATOM   154 H  HG21 A VAL A 1 13 ? 9.91442  13.08786 10.78923 0.830 79.18992  ? 12  VAL C HG21 1 
ATOM   155 H  HG22 A VAL A 1 13 ? 9.60930  13.86691 12.12901 0.830 79.18992  ? 12  VAL C HG22 1 
ATOM   156 H  HG23 A VAL A 1 13 ? 9.67648  12.28045 12.14257 0.830 79.18992  ? 12  VAL C HG23 1 
ATOM   157 N  N    . ARG A 1 14 ? 8.02624  15.63365 13.16900 1.000 46.72328  ? 13  ARG C N    1 
ATOM   158 C  CA   . ARG A 1 14 ? 8.01036  17.08402 13.33946 1.000 40.78293  ? 13  ARG C CA   1 
ATOM   159 C  C    . ARG A 1 14 ? 9.39881  17.54676 13.77314 1.000 57.54161  ? 13  ARG C C    1 
ATOM   160 O  O    . ARG A 1 14 ? 10.07678 16.84254 14.52871 1.000 38.32205  ? 13  ARG C O    1 
ATOM   161 C  CB   A ARG A 1 14 ? 6.93782  17.49714 14.36834 1.000 81.35126  ? 13  ARG C CB   1 
ATOM   162 C  CG   A ARG A 1 14 ? 6.35284  18.91476 14.22258 1.000 79.06163  ? 13  ARG C CG   1 
ATOM   163 C  CD   A ARG A 1 14 ? 5.08417  18.97525 13.35501 1.000 85.20500  ? 13  ARG C CD   1 
ATOM   164 N  NE   A ARG A 1 14 ? 4.18368  17.84007 13.52462 1.000 51.45420  ? 13  ARG C NE   1 
ATOM   165 C  CZ   A ARG A 1 14 ? 2.93279  17.79940 13.08506 1.000 50.13287  ? 13  ARG C CZ   1 
ATOM   166 N  NH1  A ARG A 1 14 ? 2.36146  18.85790 12.53618 1.000 100.70160 ? 13  ARG C NH1  1 
ATOM   167 N  NH2  A ARG A 1 14 ? 2.24324  16.66429 13.18462 1.000 45.73866  ? 13  ARG C NH2  1 
ATOM   168 H  H    . ARG A 1 14 ? 8.74684  15.26260 13.45652 1.000 55.95570  ? 13  ARG C H    1 
ATOM   169 H  HA   . ARG A 1 14 ? 7.80716  17.51988 12.49706 1.000 48.82728  ? 13  ARG C HA   1 
ATOM   170 H  HB2  A ARG A 1 14 ? 6.19681  16.87533 14.29654 1.000 97.50928  ? 13  ARG C HB2  1 
ATOM   171 H  HB3  A ARG A 1 14 ? 7.33245  17.44227 15.25274 1.000 97.50928  ? 13  ARG C HB3  1 
ATOM   172 H  HG2  A ARG A 1 14 ? 6.12455  19.25089 15.10337 1.000 94.76172  ? 13  ARG C HG2  1 
ATOM   173 H  HG3  A ARG A 1 14 ? 7.01927  19.48727 13.81147 1.000 94.76172  ? 13  ARG C HG3  1 
ATOM   174 H  HD2  A ARG A 1 14 ? 4.58991  19.77781 13.58414 1.000 102.13377 ? 13  ARG C HD2  1 
ATOM   175 H  HD3  A ARG A 1 14 ? 5.34774  19.00300 12.42192 1.000 102.13377 ? 13  ARG C HD3  1 
ATOM   176 H  HE   A ARG A 1 14 ? 4.48486  17.14899 13.93849 1.000 61.63280  ? 13  ARG C HE   1 
ATOM   177 H  HH11 A ARG A 1 14 ? 2.80200  19.59237 12.45823 1.000 120.72968 ? 13  ARG C HH11 1 
ATOM   178 H  HH12 A ARG A 1 14 ? 1.54930  18.81193 12.25711 1.000 120.72968 ? 13  ARG C HH12 1 
ATOM   179 H  HH21 A ARG A 1 14 ? 2.60958  15.96760 13.53106 1.000 54.77416  ? 13  ARG C HH21 1 
ATOM   180 H  HH22 A ARG A 1 14 ? 1.43165  16.62802 12.90246 1.000 54.77416  ? 13  ARG C HH22 1 
ATOM   181 N  N    . GLY A 1 15 ? 9.82455  18.70688 13.26892 1.000 36.98505  ? 14  GLY C N    1 
ATOM   182 C  CA   . GLY A 1 15 ? 11.13151 19.25336 13.61164 1.000 17.99808  ? 14  GLY C CA   1 
ATOM   183 C  C    . GLY A 1 15 ? 12.31054 18.35887 13.33454 1.000 68.44021  ? 14  GLY C C    1 
ATOM   184 O  O    . GLY A 1 15 ? 13.37571 18.55703 13.93339 1.000 36.01991  ? 14  GLY C O    1 
ATOM   185 H  H    . GLY A 1 15 ? 9.37252  19.19620 12.72502 1.000 44.26983  ? 14  GLY C H    1 
ATOM   186 H  HA2  . GLY A 1 15 ? 11.26287 20.07254 13.10906 1.000 21.48546  ? 14  GLY C HA2  1 
ATOM   187 H  HA3  . GLY A 1 15 ? 11.13880 19.45971 14.55940 1.000 21.48546  ? 14  GLY C HA3  1 
ATOM   188 N  N    . GLY A 1 16 ? 12.17379 17.38604 12.44472 1.000 56.26220  ? 15  GLY C N    1 
ATOM   189 C  CA   . GLY A 1 16 ? 13.26270 16.50725 12.09541 1.000 44.15204  ? 15  GLY C CA   1 
ATOM   190 C  C    . GLY A 1 16 ? 13.37283 15.24575 12.91677 1.000 28.66048  ? 15  GLY C C    1 
ATOM   191 O  O    . GLY A 1 16 ? 14.39975 14.55766 12.83739 1.000 29.18658  ? 15  GLY C O    1 
ATOM   192 H  H    . GLY A 1 16 ? 11.44303 17.21614 12.02433 1.000 67.40240  ? 15  GLY C H    1 
ATOM   193 H  HA2  . GLY A 1 16 ? 13.15987 16.24411 11.16746 1.000 52.87022  ? 15  GLY C HA2  1 
ATOM   194 H  HA3  . GLY A 1 16 ? 14.09533 16.99481 12.19500 1.000 52.87022  ? 15  GLY C HA3  1 
ATOM   195 N  N    . TYR A 1 17 ? 12.34709 14.90602 13.69474 1.000 36.19103  ? 16  TYR C N    1 
ATOM   196 C  CA   . TYR A 1 17 ? 12.37807 13.70786 14.50473 1.000 35.35818  ? 16  TYR C CA   1 
ATOM   197 C  C    . TYR A 1 17 ? 11.00042 13.06954 14.55846 1.000 35.08990  ? 16  TYR C C    1 
ATOM   198 O  O    . TYR A 1 17 ? 9.96589  13.73119 14.42263 1.000 37.33808  ? 16  TYR C O    1 
ATOM   199 C  CB   . TYR A 1 17 ? 12.84315 14.00574 15.93603 1.000 38.51086  ? 16  TYR C CB   1 
ATOM   200 C  CG   . TYR A 1 17 ? 14.25563 14.54587 16.04892 1.000 48.35833  ? 16  TYR C CG   1 
ATOM   201 C  CD1  . TYR A 1 17 ? 15.33922 13.68585 16.16348 1.000 40.13732  ? 16  TYR C CD1  1 
ATOM   202 C  CD2  . TYR A 1 17 ? 14.50213 15.91331 16.04945 1.000 30.69603  ? 16  TYR C CD2  1 
ATOM   203 C  CE1  . TYR A 1 17 ? 16.62793 14.16975 16.27352 1.000 38.04130  ? 16  TYR C CE1  1 
ATOM   204 C  CE2  . TYR A 1 17 ? 15.78825 16.40830 16.15241 1.000 50.14115  ? 16  TYR C CE2  1 
ATOM   205 C  CZ   . TYR A 1 17 ? 16.84986 15.53023 16.26840 1.000 63.51883  ? 16  TYR C CZ   1 
ATOM   206 O  OH   . TYR A 1 17 ? 18.14108 16.00518 16.37226 1.000 51.35897  ? 16  TYR C OH   1 
ATOM   207 H  H    . TYR A 1 17 ? 11.62078 15.36100 13.76588 1.000 43.31700  ? 16  TYR C H    1 
ATOM   208 H  HA   . TYR A 1 17 ? 12.98868 13.07593 14.09397 1.000 42.31758  ? 16  TYR C HA   1 
ATOM   209 H  HB2  . TYR A 1 17 ? 12.24698 14.66659 16.32173 1.000 46.10080  ? 16  TYR C HB2  1 
ATOM   210 H  HB3  . TYR A 1 17 ? 12.80384 13.18368 16.44941 1.000 46.10080  ? 16  TYR C HB3  1 
ATOM   211 H  HD1  . TYR A 1 17 ? 15.19469 12.76715 16.16616 1.000 48.05255  ? 16  TYR C HD1  1 
ATOM   212 H  HD2  . TYR A 1 17 ? 13.78890 16.50600 15.97927 1.000 36.72300  ? 16  TYR C HD2  1 
ATOM   213 H  HE1  . TYR A 1 17 ? 17.34307 13.58025 16.35076 1.000 45.53733  ? 16  TYR C HE1  1 
ATOM   214 H  HE2  . TYR A 1 17 ? 15.93867 17.32602 16.14372 1.000 60.05715  ? 16  TYR C HE2  1 
ATOM   215 H  HH   . TYR A 1 17 ? 18.16538 16.81893 16.16534 1.000 61.51853  ? 16  TYR C HH   1 
ATOM   216 N  N    . CYS A 1 18 ? 10.99439 11.77360 14.80630 1.000 21.92405  ? 17  CYS C N    1 
ATOM   217 C  CA   . CYS A 1 18 ? 9.74795  11.10020 15.12164 1.000 21.93289  ? 17  CYS C CA   1 
ATOM   218 C  C    . CYS A 1 18 ? 9.31926  11.47334 16.53663 1.000 38.10312  ? 17  CYS C C    1 
ATOM   219 O  O    . CYS A 1 18 ? 9.98816  11.11370 17.51120 1.000 22.39373  ? 17  CYS C O    1 
ATOM   220 C  CB   . CYS A 1 18 ? 9.91009  9.59608  14.98569 1.000 14.24476  ? 17  CYS C CB   1 
ATOM   221 S  SG   . CYS A 1 18 ? 8.39370  8.90402  15.58641 1.000 21.86203  ? 17  CYS C SG   1 
ATOM   222 H  H    . CYS A 1 18 ? 11.68934 11.26706 14.79855 1.000 26.19662  ? 17  CYS C H    1 
ATOM   223 H  HA   . CYS A 1 18 ? 9.06222  11.38849 14.49910 1.000 26.20723  ? 17  CYS C HA   1 
ATOM   224 H  HB2  . CYS A 1 18 ? 10.04259 9.34736  14.05753 1.000 16.98148  ? 17  CYS C HB2  1 
ATOM   225 H  HB3  . CYS A 1 18 ? 10.65355 9.28076  15.52304 1.000 16.98148  ? 17  CYS C HB3  1 
ATOM   226 N  N    . THR A 1 19 ? 8.18606  12.16714 16.66500 1.000 34.94928  ? 18  THR C N    1 
ATOM   227 C  CA   . THR A 1 19 ? 7.77476  12.67162 17.97494 1.000 39.46319  ? 18  THR C CA   1 
ATOM   228 C  C    . THR A 1 19 ? 7.28255  11.58408 18.90076 1.000 54.34894  ? 18  THR C C    1 
ATOM   229 O  O    . THR A 1 19 ? 6.88657  11.89822 20.03551 1.000 39.91979  ? 18  THR C O    1 
ATOM   230 C  CB   . THR A 1 19 ? 6.67479  13.72040 17.82744 1.000 17.07343  ? 18  THR C CB   1 
ATOM   231 O  OG1  . THR A 1 19 ? 5.50734  13.09749 17.28215 1.000 48.62963  ? 18  THR C OG1  1 
ATOM   232 C  CG2  . THR A 1 19 ? 7.15202  14.83458 16.92851 1.000 23.56711  ? 18  THR C CG2  1 
ATOM   233 H  H    . THR A 1 19 ? 7.64866  12.35507 16.02042 1.000 41.82690  ? 18  THR C H    1 
ATOM   234 H  HA   . THR A 1 19 ? 8.54747  13.09598 18.37960 1.000 47.24359  ? 18  THR C HA   1 
ATOM   235 H  HB   . THR A 1 19 ? 6.44837  14.10729 18.68764 1.000 20.37588  ? 18  THR C HB   1 
ATOM   236 H  HG1  . THR A 1 19 ? 5.72947  12.49913 16.73606 1.000 58.24332  ? 18  THR C HG1  1 
ATOM   237 H  HG21 . THR A 1 19 ? 6.50459  15.55687 16.92313 1.000 28.16830  ? 18  THR C HG21 1 
ATOM   238 H  HG22 . THR A 1 19 ? 8.00228  15.17633 17.24656 1.000 28.16830  ? 18  THR C HG22 1 
ATOM   239 H  HG23 . THR A 1 19 ? 7.26393  14.50538 16.02297 1.000 28.16830  ? 18  THR C HG23 1 
ATOM   240 N  N    . ASN A 1 20 ? 7.28823  10.32501 18.46827 1.000 26.95740  ? 19  ASN C N    1 
ATOM   241 C  CA   . ASN A 1 20 ? 7.03233  9.25953  19.42544 1.000 36.36770  ? 19  ASN C CA   1 
ATOM   242 C  C    . ASN A 1 20 ? 8.32561  8.68000  20.00382 1.000 30.60679  ? 19  ASN C C    1 
ATOM   243 O  O    . ASN A 1 20 ? 8.54417  8.72645  21.21525 1.000 39.40999  ? 19  ASN C O    1 
ATOM   244 C  CB   . ASN A 1 20 ? 6.21893  8.13092  18.79405 1.000 52.14030  ? 19  ASN C CB   1 
ATOM   245 C  CG   . ASN A 1 20 ? 5.94800  7.01652  19.77974 1.000 76.05208  ? 19  ASN C CG   1 
ATOM   246 O  OD1  . ASN A 1 20 ? 5.72691  7.26843  20.96414 1.000 55.45571  ? 19  ASN C OD1  1 
ATOM   247 N  ND2  . ASN A 1 20 ? 5.99336  5.77750  19.30618 1.000 44.99400  ? 19  ASN C ND2  1 
ATOM   248 H  H    . ASN A 1 20 ? 7.43212  10.07539 17.65798 1.000 32.23665  ? 19  ASN C H    1 
ATOM   249 H  HA   . ASN A 1 20 ? 6.51113  9.64986  20.14439 1.000 43.52901  ? 19  ASN C HA   1 
ATOM   250 H  HB2  . ASN A 1 20 ? 5.36729  8.48173  18.48982 1.000 62.45613  ? 19  ASN C HB2  1 
ATOM   251 H  HB3  . ASN A 1 20 ? 6.71213  7.76134  18.04501 1.000 62.45613  ? 19  ASN C HB3  1 
ATOM   252 H  HD21 . ASN A 1 20 ? 6.17021  5.64077  18.47574 1.000 53.88057  ? 19  ASN C HD21 1 
ATOM   253 H  HD22 . ASN A 1 20 ? 5.84591  5.11138  19.82976 1.000 53.88057  ? 19  ASN C HD22 1 
ATOM   254 N  N    . CYS A 1 21 ? 9.19170  8.11648  19.15439 1.000 27.50953  ? 20  CYS C N    1 
ATOM   255 C  CA   . CYS A 1 21 ? 10.35206 7.39355  19.66485 1.000 29.80594  ? 20  CYS C CA   1 
ATOM   256 C  C    . CYS A 1 21 ? 11.66619 8.16574  19.53522 1.000 33.67198  ? 20  CYS C C    1 
ATOM   257 O  O    . CYS A 1 21 ? 12.67604 7.73897  20.10643 1.000 22.13777  ? 20  CYS C O    1 
ATOM   258 C  CB   . CYS A 1 21 ? 10.44388 6.00458  18.98835 1.000 27.48462  ? 20  CYS C CB   1 
ATOM   259 S  SG   . CYS A 1 21 ? 11.37303 5.75224  17.43597 1.000 29.82469  ? 20  CYS C SG   1 
ATOM   260 H  H    . CYS A 1 21 ? 9.12652  8.14097  18.29721 1.000 32.89920  ? 20  CYS C H    1 
ATOM   261 H  HA   . CYS A 1 21 ? 10.23600 7.23496  20.61473 1.000 35.65489  ? 20  CYS C HA   1 
ATOM   262 H  HB2  . CYS A 1 21 ? 10.84674 5.40398  19.63479 1.000 32.86931  ? 20  CYS C HB2  1 
ATOM   263 H  HB3  . CYS A 1 21 ? 9.53486  5.72511  18.79739 1.000 32.86931  ? 20  CYS C HB3  1 
ATOM   264 N  N    . GLY A 1 22 ? 11.67667 9.30740  18.85442 1.000 18.56070  ? 21  GLY C N    1 
ATOM   265 C  CA   . GLY A 1 22 ? 12.85334 10.14447 18.82067 1.000 31.65047  ? 21  GLY C CA   1 
ATOM   266 C  C    . GLY A 1 22 ? 13.76992 9.90205  17.64770 1.000 17.54774  ? 21  GLY C C    1 
ATOM   267 O  O    . GLY A 1 22 ? 14.81793 10.55089 17.55085 1.000 31.01274  ? 21  GLY C O    1 
ATOM   268 H  H    . GLY A 1 22 ? 11.00991 9.61316  18.40550 1.000 22.16061  ? 21  GLY C H    1 
ATOM   269 H  HA2  . GLY A 1 22 ? 12.57342 11.07272 18.79062 1.000 37.86833  ? 21  GLY C HA2  1 
ATOM   270 H  HA3  . GLY A 1 22 ? 13.36435 9.99481  19.63145 1.000 37.86833  ? 21  GLY C HA3  1 
ATOM   271 N  N    . ALA A 1 23 ? 13.41059 8.98972  16.75101 1.000 38.95501  ? 22  ALA C N    1 
ATOM   272 C  CA   . ALA A 1 23 ? 14.26908 8.66409  15.62532 1.000 30.88705  ? 22  ALA C CA   1 
ATOM   273 C  C    . ALA A 1 23 ? 14.43099 9.87321  14.71427 1.000 47.85670  ? 22  ALA C C    1 
ATOM   274 O  O    . ALA A 1 23 ? 13.61900 10.79888 14.70699 1.000 42.44631  ? 22  ALA C O    1 
ATOM   275 C  CB   . ALA A 1 23 ? 13.69804 7.46994  14.86337 1.000 29.08795  ? 22  ALA C CB   1 
ATOM   276 H  H    . ALA A 1 23 ? 12.67417 8.54612  16.77363 1.000 46.63378  ? 22  ALA C H    1 
ATOM   277 H  HA   . ALA A 1 23 ? 15.15374 8.41737  15.93744 1.000 36.95222  ? 22  ALA C HA   1 
ATOM   278 H  HB1  . ALA A 1 23 ? 14.25608 7.29262  14.09003 1.000 34.79330  ? 22  ALA C HB1  1 
ATOM   279 H  HB2  . ALA A 1 23 ? 13.68895 6.69672  15.44899 1.000 34.79330  ? 22  ALA C HB2  1 
ATOM   280 H  HB3  . ALA A 1 23 ? 12.79488 7.67972  14.57845 1.000 34.79330  ? 22  ALA C HB3  1 
ATOM   281 N  N    . SER A 1 24 ? 15.50978 9.85850  13.94638 1.000 25.31996  ? 23  SER C N    1 
ATOM   282 C  CA   . SER A 1 24 ? 15.80200 10.94035 13.02730 1.000 26.13882  ? 23  SER C CA   1 
ATOM   283 C  C    . SER A 1 24 ? 14.94546 10.80051 11.78636 1.000 28.40314  ? 23  SER C C    1 
ATOM   284 O  O    . SER A 1 24 ? 14.40489 9.73641  11.52331 1.000 29.29843  ? 23  SER C O    1 
ATOM   285 C  CB   . SER A 1 24 ? 17.27151 10.92821 12.65481 1.000 16.31327  ? 23  SER C CB   1 
ATOM   286 O  OG   . SER A 1 24 ? 17.61737 9.71583  12.00146 1.000 31.54526  ? 23  SER C OG   1 
ATOM   287 H  H    . SER A 1 24 ? 16.09258 9.22611  13.94046 1.000 30.27171  ? 23  SER C H    1 
ATOM   288 H  HA   . SER A 1 24 ? 15.61006 11.79463 13.44476 1.000 31.25436  ? 23  SER C HA   1 
ATOM   289 H  HB2  . SER A 1 24 ? 17.45205 11.67117 12.05789 1.000 19.46369  ? 23  SER C HB2  1 
ATOM   290 H  HB3  . SER A 1 24 ? 17.80253 11.01451 13.46195 1.000 19.46369  ? 23  SER C HB3  1 
ATOM   291 H  HG   . SER A 1 24 ? 18.43482 9.71670  11.80816 1.000 37.74207  ? 23  SER C HG   1 
HETATM 292 N  N    . AIB A 1 25 ? 14.86476 11.86740 11.00221 1.000 25.98650  ? 24  AIB C N    1 
HETATM 293 C  CA   . AIB A 1 25 ? 13.98526 11.90859 9.83653  1.000 51.99168  ? 24  AIB C CA   1 
HETATM 294 C  C    . AIB A 1 25 ? 14.27107 10.85083 8.75052  1.000 25.93164  ? 24  AIB C C    1 
HETATM 295 O  O    . AIB A 1 25 ? 13.37842 10.52947 7.95851  1.000 32.76060  ? 24  AIB C O    1 
HETATM 296 C  CB1  . AIB A 1 25 ? 14.08164 13.25727 9.07803  1.000 46.59767  ? 24  AIB C CB1  1 
HETATM 297 C  CB2  . AIB A 1 25 ? 12.56822 11.77983 10.41237 1.000 58.54951  ? 24  AIB C CB2  1 
HETATM 298 H  H    . AIB A 1 25 ? 15.31391 12.59072 11.12336 1.000 31.07157  ? 24  AIB C H    1 
HETATM 299 H  HB11 . AIB A 1 25 ? 13.51723 13.26897 8.28922  1.000 55.80497  ? 24  AIB C HB11 1 
HETATM 300 H  HB12 . AIB A 1 25 ? 13.80819 14.00411 9.63333  1.000 55.80497  ? 24  AIB C HB12 1 
HETATM 301 H  HB13 . AIB A 1 25 ? 14.98681 13.44090 8.78165  1.000 55.80497  ? 24  AIB C HB13 1 
HETATM 302 H  HB21 . AIB A 1 25 ? 11.89287 11.99330 9.74962  1.000 70.14718  ? 24  AIB C HB21 1 
HETATM 303 H  HB22 . AIB A 1 25 ? 12.39044 10.87891 10.72485 1.000 70.14718  ? 24  AIB C HB22 1 
HETATM 304 H  HB23 . AIB A 1 25 ? 12.43285 12.37744 11.16432 1.000 70.14718  ? 24  AIB C HB23 1 
ATOM   305 N  N    . ASP A 1 26 ? 15.50724 10.34376 8.70154  1.000 67.31203  ? 25  ASP C N    1 
ATOM   306 C  CA   . ASP A 1 26 ? 15.93535 9.39214  7.66691  1.000 75.46321  ? 25  ASP C CA   1 
ATOM   307 C  C    . ASP A 1 26 ? 15.26281 8.03818  7.79757  1.000 26.62916  ? 25  ASP C C    1 
ATOM   308 O  O    . ASP A 1 26 ? 15.20138 7.26707  6.83536  1.000 37.76063  ? 25  ASP C O    1 
ATOM   309 C  CB   B ASP A 1 26 ? 17.46925 9.19983  7.71848  1.000 63.00136  ? 25  ASP C CB   1 
ATOM   310 C  CG   B ASP A 1 26 ? 17.96478 7.99581  6.89115  1.000 55.35994  ? 25  ASP C CG   1 
ATOM   311 O  OD1  B ASP A 1 26 ? 18.32610 8.16962  5.71147  1.000 43.58126  ? 25  ASP C OD1  1 
ATOM   312 O  OD2  B ASP A 1 26 ? 18.01555 6.87451  7.42508  1.000 51.45928  ? 25  ASP C OD2  1 
ATOM   313 H  H    B ASP A 1 26 ? 16.12770 10.53742 9.26468  1.000 80.66221  ? 25  ASP C H    1 
ATOM   314 H  HA   B ASP A 1 26 ? 15.68127 9.76128  6.80662  1.000 90.44361  ? 25  ASP C HA   1 
ATOM   315 H  HB2  B ASP A 1 26 ? 17.89706 9.99696  7.36853  1.000 75.48940  ? 25  ASP C HB2  1 
ATOM   316 H  HB3  B ASP A 1 26 ? 17.73650 9.05723  8.63996  1.000 75.48940  ? 25  ASP C HB3  1 
ATOM   317 N  N    . ARG A 1 27 ? 14.76519 7.74617  8.99204  1.000 36.80990  ? 26  ARG C N    1 
ATOM   318 C  CA   . ARG A 1 27 ? 14.19122 6.43966  9.28328  1.000 64.72296  ? 26  ARG C CA   1 
ATOM   319 C  C    . ARG A 1 27 ? 12.72639 6.32358  8.88298  1.000 35.92285  ? 26  ARG C C    1 
ATOM   320 O  O    . ARG A 1 27 ? 12.12807 5.25308  9.05478  1.000 37.24190  ? 26  ARG C O    1 
ATOM   321 C  CB   . ARG A 1 27 ? 14.32365 6.12040  10.77507 1.000 58.79405  ? 26  ARG C CB   1 
ATOM   322 C  CG   . ARG A 1 27 ? 15.66907 6.46303  11.34415 1.000 31.62632  ? 26  ARG C CG   1 
ATOM   323 C  CD   . ARG A 1 27 ? 16.72449 5.69279  10.62221 1.000 46.26670  ? 26  ARG C CD   1 
ATOM   324 N  NE   . ARG A 1 27 ? 17.91527 5.53746  11.43545 1.000 67.25768  ? 26  ARG C NE   1 
ATOM   325 C  CZ   . ARG A 1 27 ? 19.03383 6.21798  11.24946 1.000 57.40806  ? 26  ARG C CZ   1 
ATOM   326 N  NH1  . ARG A 1 27 ? 19.15095 7.10201  10.26729 1.000 46.67567  ? 26  ARG C NH1  1 
ATOM   327 N  NH2  . ARG A 1 27 ? 20.06484 5.99460  12.05953 1.000 50.52216  ? 26  ARG C NH2  1 
ATOM   328 H  H    . ARG A 1 27 ? 14.74833 8.29264  9.65587  1.000 44.05965  ? 26  ARG C H    1 
ATOM   329 H  HA   . ARG A 1 27 ? 14.69290 5.77633  8.78407  1.000 77.55532  ? 26  ARG C HA   1 
ATOM   330 H  HB2  . ARG A 1 27 ? 13.65655 6.62744  11.26371 1.000 70.44062  ? 26  ARG C HB2  1 
ATOM   331 H  HB3  . ARG A 1 27 ? 14.17924 5.17011  10.90542 1.000 70.44062  ? 26  ARG C HB3  1 
ATOM   332 H  HG2  . ARG A 1 27 ? 15.84163 7.41109  11.23318 1.000 37.83934  ? 26  ARG C HG2  1 
ATOM   333 H  HG3  . ARG A 1 27 ? 15.69796 6.22845  12.28491 1.000 37.83934  ? 26  ARG C HG3  1 
ATOM   334 H  HD2  . ARG A 1 27 ? 16.38608 4.81026  10.40421 1.000 55.40781  ? 26  ARG C HD2  1 
ATOM   335 H  HD3  . ARG A 1 27 ? 16.96825 6.16449  9.81044  1.000 55.40781  ? 26  ARG C HD3  1 
ATOM   336 H  HE   . ARG A 1 27 ? 17.89254 4.96720  12.07879 1.000 80.59698  ? 26  ARG C HE   1 
ATOM   337 H  HH11 . ARG A 1 27 ? 18.49071 7.24283  9.73451  1.000 55.89857  ? 26  ARG C HH11 1 
ATOM   338 H  HH12 . ARG A 1 27 ? 19.88712 7.53428  10.16336 1.000 55.89857  ? 26  ARG C HH12 1 
ATOM   339 H  HH21 . ARG A 1 27 ? 19.99740 5.41543  12.69168 1.000 60.51436  ? 26  ARG C HH21 1 
ATOM   340 H  HH22 . ARG A 1 27 ? 20.79891 6.42934  11.95115 1.000 60.51436  ? 26  ARG C HH22 1 
ATOM   341 N  N    . ILE A 1 28 ? 12.13188 7.39578  8.37980  1.000 67.40790  ? 27  ILE C N    1 
ATOM   342 C  CA   . ILE A 1 28 ? 10.76723 7.34213  7.88029  1.000 37.92427  ? 27  ILE C CA   1 
ATOM   343 C  C    . ILE A 1 28 ? 10.77551 6.76963  6.46945  1.000 33.95809  ? 27  ILE C C    1 
ATOM   344 O  O    . ILE A 1 28 ? 11.64033 7.09092  5.64080  1.000 40.54201  ? 27  ILE C O    1 
ATOM   345 C  CB   . ILE A 1 28 ? 10.12738 8.73877  7.89935  1.000 67.51947  ? 27  ILE C CB   1 
ATOM   346 C  CG1  . ILE A 1 28 ? 10.21444 9.33386  9.29744  1.000 50.52915  ? 27  ILE C CG1  1 
ATOM   347 C  CG2  . ILE A 1 28 ? 8.69081  8.66410  7.42617  1.000 53.23759  ? 27  ILE C CG2  1 
ATOM   348 C  CD1  . ILE A 1 28 ? 9.61553  10.70815 9.38864  1.000 75.49726  ? 27  ILE C CD1  1 
ATOM   349 H  H    . ILE A 1 28 ? 12.49976 8.17053  8.31629  1.000 80.77724  ? 27  ILE C H    1 
ATOM   350 H  HA   . ILE A 1 28 ? 10.24524 6.75894  8.45329  1.000 45.39688  ? 27  ILE C HA   1 
ATOM   351 H  HB   . ILE A 1 28 ? 10.61543 9.31695  7.29238  1.000 80.91113  ? 27  ILE C HB   1 
ATOM   352 H  HG12 . ILE A 1 28 ? 9.73723  8.75786  9.91502  1.000 60.52275  ? 27  ILE C HG12 1 
ATOM   353 H  HG13 . ILE A 1 28 ? 11.14741 9.39626  9.55548  1.000 60.52275  ? 27  ILE C HG13 1 
ATOM   354 H  HG21 . ILE A 1 28 ? 8.35538  9.56429  7.29180  1.000 63.77288  ? 27  ILE C HG21 1 
ATOM   355 H  HG22 . ILE A 1 28 ? 8.65848  8.17103  6.59146  1.000 63.77288  ? 27  ILE C HG22 1 
ATOM   356 H  HG23 . ILE A 1 28 ? 8.15981  8.21027  8.09921  1.000 63.77288  ? 27  ILE C HG23 1 
ATOM   357 H  HD11 . ILE A 1 28 ? 9.77842  11.06540 10.27562 1.000 90.48448  ? 27  ILE C HD11 1 
ATOM   358 H  HD12 . ILE A 1 28 ? 10.02930 11.27786 8.72146  1.000 90.48448  ? 27  ILE C HD12 1 
ATOM   359 H  HD13 . ILE A 1 28 ? 8.66109  10.64810 9.22636  1.000 90.48448  ? 27  ILE C HD13 1 
ATOM   360 N  N    . ARG A 1 29 ? 9.79129  5.94082  6.18461  1.000 46.79336  ? 28  ARG C N    1 
ATOM   361 C  CA   . ARG A 1 29 ? 9.64461  5.36312  4.86538  1.000 39.08817  ? 28  ARG C CA   1 
ATOM   362 C  C    . ARG A 1 29 ? 8.22966  5.59798  4.37439  1.000 41.35587  ? 28  ARG C C    1 
ATOM   363 O  O    . ARG A 1 29 ? 7.40529  6.16966  5.09291  1.000 42.54368  ? 28  ARG C O    1 
ATOM   364 C  CB   . ARG A 1 29 ? 9.97565  3.88635  4.92077  1.000 35.98764  ? 28  ARG C CB   1 
ATOM   365 C  CG   . ARG A 1 29 ? 11.45848 3.59147  5.07528  1.000 57.08660  ? 28  ARG C CG   1 
ATOM   366 C  CD   . ARG A 1 29 ? 11.66903 2.35133  5.94075  1.000 83.65456  ? 28  ARG C CD   1 
ATOM   367 N  NE   . ARG A 1 29 ? 12.98173 1.73887  5.75103  1.000 57.01375  ? 28  ARG C NE   1 
ATOM   368 C  CZ   . ARG A 1 29 ? 14.13593 2.29211  6.10432  1.000 92.98398  ? 28  ARG C CZ   1 
ATOM   369 N  NH1  . ARG A 1 29 ? 14.19344 3.51210  6.61396  1.000 101.26314 ? 28  ARG C NH1  1 
ATOM   370 N  NH2  . ARG A 1 29 ? 15.26360 1.60909  5.92914  1.000 128.86889 ? 28  ARG C NH2  1 
ATOM   371 H  H    . ARG A 1 29 ? 9.18743  5.69378  6.74491  1.000 56.03980  ? 28  ARG C H    1 
ATOM   372 H  HA   . ARG A 1 29 ? 10.25473 5.76992  4.23042  1.000 46.79357  ? 28  ARG C HA   1 
ATOM   373 H  HB2  . ARG A 1 29 ? 9.51581  3.49279  5.67876  1.000 43.07293  ? 28  ARG C HB2  1 
ATOM   374 H  HB3  . ARG A 1 29 ? 9.67588  3.46938  4.09786  1.000 43.07293  ? 28  ARG C HB3  1 
ATOM   375 H  HG2  . ARG A 1 29 ? 11.85055 3.42986  4.20289  1.000 68.39169  ? 28  ARG C HG2  1 
ATOM   376 H  HG3  . ARG A 1 29 ? 11.89703 4.34423  5.50181  1.000 68.39169  ? 28  ARG C HG3  1 
ATOM   377 H  HD2  . ARG A 1 29 ? 11.58806 2.60103  6.87455  1.000 100.27324 ? 28  ARG C HD2  1 
ATOM   378 H  HD3  . ARG A 1 29 ? 10.99571 1.69080  5.71438  1.000 100.27324 ? 28  ARG C HD3  1 
ATOM   379 H  HE   . ARG A 1 29 ? 13.00896 0.96204  5.38306  1.000 68.30427  ? 28  ARG C HE   1 
ATOM   380 H  HH11 . ARG A 1 29 ? 13.47176 3.96684  6.72344  1.000 121.40353 ? 28  ARG C HH11 1 
ATOM   381 H  HH12 . ARG A 1 29 ? 14.95250 3.85016  6.83567  1.000 121.40353 ? 28  ARG C HH12 1 
ATOM   382 H  HH21 . ARG A 1 29 ? 15.23954 0.81889  5.59062  1.000 154.53044 ? 28  ARG C HH21 1 
ATOM   383 H  HH22 . ARG A 1 29 ? 16.01685 1.95764  6.15439  1.000 154.53044 ? 28  ARG C HH22 1 
HETATM 384 N  N    . NH2 A 1 30 ? 8.91259  5.85955  3.14534  1.000 51.37081  ? 29  NH2 C N    1 
HETATM 385 H  HN1  . NH2 A 1 30 ? 8.10432  6.09988  2.87558  1.000 61.53274  ? 29  NH2 C HN1  1 
HETATM 386 H  HN2  . NH2 A 1 30 ? 9.09392  5.15133  2.62999  1.000 61.53274  ? 29  NH2 C HN2  1 
HETATM 387 CD CD   . CD  B 2 .  ? 9.38345  6.41041  15.68129 1.000 51.99198  ? 101 CD  C CD   1 
HETATM 388 O  O    . HOH C 3 .  ? 4.43379  14.06068 9.80703  1.000 46.96005  ? 201 HOH C O    1 
HETATM 389 O  O    . HOH C 3 .  ? 17.529   4.326    15.416   0.405 12.13019  ? 202 HOH C O    1 
HETATM 390 O  O    . HOH C 3 .  ? 14.164   6.798    4.538    1.000 32.31207  ? 203 HOH C O    1 
HETATM 391 O  O    . HOH C 3 .  ? 2.732    16.206   10.704   1.000 54.74266  ? 204 HOH C O    1 
HETATM 392 O  O    . HOH C 3 .  ? 3.63187  10.04702 18.86540 1.000 67.13612  ? 205 HOH C O    1 
HETATM 393 O  O    . HOH C 3 .  ? -0.509   9.043    7.032    1.000 32.53542  ? 206 HOH C O    1 
HETATM 394 O  O    . HOH C 3 .  ? -1.978   6.630    7.256    1.000 43.54056  ? 207 HOH C O    1 
HETATM 395 O  O    . HOH C 3 .  ? 3.25739  11.86240 18.52136 1.000 34.88685  ? 208 HOH C O    1 
HETATM 396 O  O    . HOH C 3 .  ? 0.859    16.586   10.501   1.000 49.79479  ? 209 HOH C O    1 
HETATM 397 O  O    . HOH C 3 .  ? 3.17218  9.09542  20.69515 1.000 47.65005  ? 210 HOH C O    1 
HETATM 398 O  O    . HOH C 3 .  ? 16.45480 19.18206 14.41349 1.000 32.86394  ? 211 HOH C O    1 
HETATM 399 O  O    . HOH C 3 .  ? 0.29358  6.71464  5.98747  1.000 48.58174  ? 212 HOH C O    1 
HETATM 400 O  O    . HOH C 3 .  ? 17.49545 7.23777  14.70223 0.399 24.92830  ? 213 HOH C O    1 
HETATM 401 O  O    . HOH C 3 .  ? 7.63503  -0.41067 18.66992 1.000 43.32206  ? 214 HOH C O    1 
HETATM 402 O  O    . HOH C 3 .  ? 0.93444  4.16427  14.88223 1.000 36.28869  ? 215 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  ? 0.37686 0.38660 0.41482 0.02755  0.02743  0.04162  2   CYS C SG 
66  S  SG . CYS A 6  ? 0.65232 0.69673 0.66815 -0.39790 0.03457  -0.05011 5   CYS C SG 
221 S  SG . CYS A 18 ? 0.24153 0.23240 0.35673 0.08267  0.01035  0.00013  17  CYS C SG 
259 S  SG . CYS A 21 ? 0.35524 0.36002 0.41795 0.13440  0.03484  -0.04794 20  CYS C SG 
387 CD CD . CD  B .  ? 0.63418 0.81016 0.53112 0.10833  -0.03061 -0.09990 101 CD  C CD 
# 
