data_9G3A
# 
_entry.id   9G3A 
# 
_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   9G3A         pdb_00009g3a 10.2210/pdb9g3a/pdb 
WWPDB D_1292140204 ?            ?                   
# 
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                        9G3A 
_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   18 ? ? ? ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   yes 
_entity_poly.pdbx_seq_one_letter_code       '(ACE)YCSDCGAD(AIB)SQVRGGYCTNCGAS(AIB)DRIR(NH2)' 
_entity_poly.pdbx_seq_one_letter_code_can   XYCSDCGADASQVRGGYCTNCGASADRIRX 
_entity_poly.pdbx_strand_id                 C 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 'CADMIUM ION' CD  
3 water         HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  ACE n 
1 2  TYR n 
1 3  CYS n 
1 4  SER n 
1 5  ASP n 
1 6  CYS n 
1 7  GLY n 
1 8  ALA n 
1 9  ASP n 
1 10 AIB n 
1 11 SER n 
1 12 GLN n 
1 13 VAL n 
1 14 ARG n 
1 15 GLY n 
1 16 GLY n 
1 17 TYR n 
1 18 CYS n 
1 19 THR n 
1 20 ASN n 
1 21 CYS n 
1 22 GLY n 
1 23 ALA n 
1 24 SER n 
1 25 AIB n 
1 26 ASP n 
1 27 ARG n 
1 28 ILE n 
1 29 ARG n 
1 30 NH2 n 
# 
_pdbx_entity_src_syn.entity_id              1 
_pdbx_entity_src_syn.pdbx_src_id            1 
_pdbx_entity_src_syn.pdbx_alt_source_flag   sample 
_pdbx_entity_src_syn.pdbx_beg_seq_num       1 
_pdbx_entity_src_syn.pdbx_end_seq_num       30 
_pdbx_entity_src_syn.organism_scientific    'synthetic construct' 
_pdbx_entity_src_syn.organism_common_name   ? 
_pdbx_entity_src_syn.ncbi_taxonomy_id       32630 
_pdbx_entity_src_syn.details                '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  201 201 HOH HOH C . 
C 3 HOH 2  202 209 HOH HOH C . 
C 3 HOH 3  203 202 HOH HOH C . 
C 3 HOH 4  204 225 HOH HOH C . 
C 3 HOH 5  205 211 HOH HOH C . 
C 3 HOH 6  206 215 HOH HOH C . 
C 3 HOH 7  207 204 HOH HOH C . 
C 3 HOH 8  208 207 HOH HOH C . 
C 3 HOH 9  209 212 HOH HOH C . 
C 3 HOH 10 210 221 HOH HOH C . 
C 3 HOH 11 211 218 HOH HOH C . 
C 3 HOH 12 212 213 HOH HOH C . 
C 3 HOH 13 213 222 HOH HOH C . 
C 3 HOH 14 214 220 HOH HOH C . 
C 3 HOH 15 215 219 HOH HOH C . 
C 3 HOH 16 216 224 HOH HOH C . 
C 3 HOH 17 217 216 HOH HOH C . 
C 3 HOH 18 218 223 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' ? ? ? ? ? ? ? ? ? ? ? XPREP  ? ? ? .         2 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHENIX ? ? ? .         3 
# 
_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                     9G3A 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     37.384 
_cell.length_a_esd                 ? 
_cell.length_b                     56.338 
_cell.length_b_esd                 ? 
_cell.length_c                     19.191 
_cell.length_c_esd                 ? 
_cell.volume                       40418.929 
_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                         9G3A 
_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                   9G3A 
_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                     160 
_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 11.2C' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.534 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   11.2C 
_diffrn_source.pdbx_synchrotron_site       ELETTRA 
# 
_reflns.B_iso_Wilson_estimate                          13.05 
_reflns.entry_id                                       9G3A 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.70 
_reflns.d_resolution_low                               31.15 
_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                                     9670 
_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                           96.8 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                2.3 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          9.30 
_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                                   0.99 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.070 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
_reflns_shell.d_res_high                                    1.70 
_reflns_shell.d_res_low                                     1.80 
_reflns_shell.meanI_over_sigI_all                           ? 
_reflns_shell.meanI_over_sigI_obs                           ? 
_reflns_shell.number_measured_all                           ? 
_reflns_shell.number_measured_obs                           ? 
_reflns_shell.number_possible                               ? 
_reflns_shell.number_unique_all                             ? 
_reflns_shell.number_unique_obs                             400 
_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                                  0.952 
_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                                  0.150 
_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                               15.96 
_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                                 9G3A 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            1.90 
_refine.ls_d_res_low                             31.15 
_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                     1730 
_refine.ls_number_reflns_R_free                  ? 
_refine.ls_number_reflns_R_work                  0 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    98.52 
_refine.ls_percent_reflns_R_free                 ? 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1597 
_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                       0.1597 
_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                          1.41 
_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                 11.5586 
_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                            0.1307 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       1.90 
_refine_hist.d_res_low                        31.15 
_refine_hist.number_atoms_solvent             18 
_refine_hist.number_atoms_total               223 
_refine_hist.number_reflns_all                ? 
_refine_hist.number_reflns_obs                ? 
_refine_hist.number_reflns_R_free             ? 
_refine_hist.number_reflns_R_work             ? 
_refine_hist.R_factor_all                     ? 
_refine_hist.R_factor_obs                     ? 
_refine_hist.R_factor_R_free                  ? 
_refine_hist.R_factor_R_work                  ? 
_refine_hist.pdbx_number_residues_total       ? 
_refine_hist.pdbx_B_iso_mean_ligand           ? 
_refine_hist.pdbx_B_iso_mean_solvent          ? 
_refine_hist.pdbx_number_atoms_protein        204 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         1 
_refine_hist.pdbx_number_atoms_lipid          ? 
_refine_hist.pdbx_number_atoms_carb           ? 
_refine_hist.pdbx_pseudo_atom_details         ? 
# 
loop_
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.criterion 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.number 
_refine_ls_restr.rejects 
_refine_ls_restr.type 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_restraint_function 
'X-RAY DIFFRACTION' ? 0.0076  ? 204 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 1.0360  ? 276 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0493  ? 25  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0089  ? 38  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 16.0737 ? 74  ? f_dihedral_angle_d ? ? 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.d_res_high                       1.90 
_refine_ls_shell.d_res_low                        1.96 
_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             141 
_refine_ls_shell.percent_reflns_obs               98.60 
_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                  0.2100 
_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                     9G3A 
_struct.title                        
'Crystal Structure of the artificial protein METP in complex with cadmium ion at different temperature, 160 K' 
_struct.pdbx_model_details           ? 
_struct.pdbx_formula_weight          ? 
_struct.pdbx_formula_weight_method   ? 
_struct.pdbx_model_type_details      ? 
_struct.pdbx_CASP_flag               N 
# 
_struct_keywords.entry_id        9G3A 
_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                    9G3A 
_struct_ref.pdbx_db_accession          9G3A 
_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              9G3A 
_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             9G3A 
_struct_ref_seq.db_align_beg                  0 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  29 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       0 
_struct_ref_seq.pdbx_auth_seq_align_end       29 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   none 
_pdbx_struct_assembly_auth_evidence.details                monomer 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
HELX_P HELX_P1 AA1 ASP A 9  ? SER A 11 ? ASP C 8  SER C 10 5 ? 3 
HELX_P HELX_P2 AA2 SER A 24 ? ASP A 26 ? SER C 23 ASP C 25 5 ? 3 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
covale1 covale both ? A ACE 1  C  ? ? ? 1_555 A TYR 2  N  ? ? C ACE 0  C TYR 1   1_555 ? ? ? ? ? ? ? 1.333 ? ? 
covale2 covale both ? A ASP 9  C  ? ? ? 1_555 A AIB 10 N  ? ? C ASP 8  C AIB 9   1_555 ? ? ? ? ? ? ? 1.329 ? ? 
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 ? ? ? ? ? ? ? 1.338 ? ? 
covale5 covale both ? A AIB 25 C  ? ? ? 1_555 A ASP 26 N  ? ? C AIB 24 C ASP 25  1_555 ? ? ? ? ? ? ? 1.327 ? ? 
covale6 covale both ? A ARG 29 C  ? ? ? 1_555 A NH2 30 N  ? ? C ARG 28 C NH2 29  1_555 ? ? ? ? ? ? ? 1.429 ? ? 
metalc1 metalc ?    ? A CYS 3  SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 2  C CD  101 1_555 ? ? ? ? ? ? ? 2.546 ? ? 
metalc2 metalc ?    ? A CYS 6  SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 5  C CD  101 1_555 ? ? ? ? ? ? ? 2.694 ? ? 
metalc3 metalc ?    ? A CYS 18 SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 17 C CD  101 1_555 ? ? ? ? ? ? ? 2.607 ? ? 
metalc4 metalc ?    ? A CYS 21 SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 20 C CD  101 1_555 ? ? ? ? ? ? ? 2.656 ? ? 
# 
loop_
_struct_conn_type.id 
_struct_conn_type.criteria 
_struct_conn_type.reference 
covale ? ? 
metalc ? ? 
# 
loop_
_pdbx_struct_conn_angle.id 
_pdbx_struct_conn_angle.ptnr1_label_atom_id 
_pdbx_struct_conn_angle.ptnr1_label_alt_id 
_pdbx_struct_conn_angle.ptnr1_label_asym_id 
_pdbx_struct_conn_angle.ptnr1_label_comp_id 
_pdbx_struct_conn_angle.ptnr1_label_seq_id 
_pdbx_struct_conn_angle.ptnr1_auth_atom_id 
_pdbx_struct_conn_angle.ptnr1_auth_asym_id 
_pdbx_struct_conn_angle.ptnr1_auth_comp_id 
_pdbx_struct_conn_angle.ptnr1_auth_seq_id 
_pdbx_struct_conn_angle.ptnr1_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr1_symmetry 
_pdbx_struct_conn_angle.ptnr2_label_atom_id 
_pdbx_struct_conn_angle.ptnr2_label_alt_id 
_pdbx_struct_conn_angle.ptnr2_label_asym_id 
_pdbx_struct_conn_angle.ptnr2_label_comp_id 
_pdbx_struct_conn_angle.ptnr2_label_seq_id 
_pdbx_struct_conn_angle.ptnr2_auth_atom_id 
_pdbx_struct_conn_angle.ptnr2_auth_asym_id 
_pdbx_struct_conn_angle.ptnr2_auth_comp_id 
_pdbx_struct_conn_angle.ptnr2_auth_seq_id 
_pdbx_struct_conn_angle.ptnr2_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr2_symmetry 
_pdbx_struct_conn_angle.ptnr3_label_atom_id 
_pdbx_struct_conn_angle.ptnr3_label_alt_id 
_pdbx_struct_conn_angle.ptnr3_label_asym_id 
_pdbx_struct_conn_angle.ptnr3_label_comp_id 
_pdbx_struct_conn_angle.ptnr3_label_seq_id 
_pdbx_struct_conn_angle.ptnr3_auth_atom_id 
_pdbx_struct_conn_angle.ptnr3_auth_asym_id 
_pdbx_struct_conn_angle.ptnr3_auth_comp_id 
_pdbx_struct_conn_angle.ptnr3_auth_seq_id 
_pdbx_struct_conn_angle.ptnr3_PDB_ins_code 
_pdbx_struct_conn_angle.ptnr3_symmetry 
_pdbx_struct_conn_angle.value 
_pdbx_struct_conn_angle.value_esd 
1 SG ? A CYS 3  ? C CYS 2  ? 1_555 CD ? B CD . ? C CD 101 ? 1_555 SG ? A CYS 6  ? C CYS 5  ? 1_555 111.1 ? 
2 SG ? A CYS 3  ? C CYS 2  ? 1_555 CD ? B CD . ? C CD 101 ? 1_555 SG ? A CYS 18 ? C CYS 17 ? 1_555 109.1 ? 
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_555 103.5 ? 
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_555 109.0 ? 
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_555 112.6 ? 
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_555 111.4 ? 
# 
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                   9G3A 
_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_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 ARG 28 ? ? C C ARG 28 ? ? N C NH2 29 ? ? 102.63 117.20 -14.57 2.20 Y 
2 1 O  C ARG 28 ? ? C C ARG 28 ? ? N C NH2 29 ? ? 135.07 122.70 12.37  1.60 Y 
# 
_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     214 
_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 complex at 100 K' 
# 
_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                    9G3A 
_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]   0.026749 
_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]   0.017750 
_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]   0.052108 
_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  ? 5.62117  5.60057  6.65593  1.000 26.08751 ? 0   ACE C C    1 
HETATM 2   O  O    . ACE A 1 1  ? 4.61715  5.64756  7.38753  1.000 7.66338  ? 0   ACE C O    1 
HETATM 3   C  CH3  . ACE A 1 1  ? 5.60466  6.02758  5.20851  1.000 14.27854 ? 0   ACE C CH3  1 
HETATM 4   H  H1   . ACE A 1 1  ? 6.46992  6.65879  5.00604  1.000 17.13425 ? 0   ACE C H1   1 
HETATM 5   H  H2   . ACE A 1 1  ? 5.64073  5.14557  4.56908  1.000 17.13425 ? 0   ACE C H2   1 
HETATM 6   H  H3   . ACE A 1 1  ? 4.69141  6.58675  5.00507  1.000 17.13425 ? 0   ACE C H3   1 
ATOM   7   N  N    . TYR A 1 2  ? 6.80648  5.17299  7.09106  1.000 6.02806  ? 1   TYR C N    1 
ATOM   8   C  CA   . TYR A 1 2  ? 6.99938  4.70126  8.45493  1.000 6.97460  ? 1   TYR C CA   1 
ATOM   9   C  C    . TYR A 1 2  ? 8.40870  4.97351  8.97789  1.000 9.50361  ? 1   TYR C C    1 
ATOM   10  O  O    . TYR A 1 2  ? 9.34680  5.17617  8.20020  1.000 11.56636 ? 1   TYR C O    1 
ATOM   11  C  CB   . TYR A 1 2  ? 6.71800  3.18305  8.53873  1.000 20.32293 ? 1   TYR C CB   1 
ATOM   12  C  CG   . TYR A 1 2  ? 7.75133  2.37396  7.80055  1.000 11.81245 ? 1   TYR C CG   1 
ATOM   13  C  CD1  . TYR A 1 2  ? 7.68793  2.23105  6.42868  1.000 13.72382 ? 1   TYR C CD1  1 
ATOM   14  C  CD2  . TYR A 1 2  ? 8.82594  1.79724  8.47362  1.000 10.29592 ? 1   TYR C CD2  1 
ATOM   15  C  CE1  . TYR A 1 2  ? 8.64608  1.51493  5.74219  1.000 13.79413 ? 1   TYR C CE1  1 
ATOM   16  C  CE2  . TYR A 1 2  ? 9.78613  1.08916  7.79798  1.000 7.24751  ? 1   TYR C CE2  1 
ATOM   17  C  CZ   . TYR A 1 2  ? 9.68827  0.94610  6.43115  1.000 16.18660 ? 1   TYR C CZ   1 
ATOM   18  O  OH   . TYR A 1 2  ? 10.64231 0.23579  5.74644  1.000 28.01374 ? 1   TYR C OH   1 
ATOM   19  H  H    . TYR A 1 2  ? 7.51839  5.14730  6.60927  1.000 7.23367  ? 1   TYR C H    1 
ATOM   20  H  HA   . TYR A 1 2  ? 6.37739  5.18120  9.02386  1.000 8.36952  ? 1   TYR C HA   1 
ATOM   21  H  HB2  . TYR A 1 2  ? 6.72610  2.90874  9.46909  1.000 24.38751 ? 1   TYR C HB2  1 
ATOM   22  H  HB3  . TYR A 1 2  ? 5.85067  2.99796  8.14582  1.000 24.38751 ? 1   TYR C HB3  1 
ATOM   23  H  HD1  . TYR A 1 2  ? 6.98756  2.62418  5.95982  1.000 16.46859 ? 1   TYR C HD1  1 
ATOM   24  H  HD2  . TYR A 1 2  ? 8.89316  1.89405  9.39612  1.000 12.35511 ? 1   TYR C HD2  1 
ATOM   25  H  HE1  . TYR A 1 2  ? 8.58653  1.41811  4.81917  1.000 16.55296 ? 1   TYR C HE1  1 
ATOM   26  H  HE2  . TYR A 1 2  ? 10.49834 0.70819  8.25897  1.000 8.69701  ? 1   TYR C HE2  1 
ATOM   27  H  HH   . TYR A 1 2  ? 11.23621 -0.03251 6.27643  1.000 33.61649 ? 1   TYR C HH   1 
ATOM   28  N  N    . CYS A 1 3  ? 8.55249  4.95388  10.30646 1.000 10.24533 ? 2   CYS C N    1 
ATOM   29  C  CA   . CYS A 1 3  ? 9.87028  4.99500  10.92025 1.000 4.01775  ? 2   CYS C CA   1 
ATOM   30  C  C    . CYS A 1 3  ? 10.48224 3.59971  10.94392 1.000 9.38077  ? 2   CYS C C    1 
ATOM   31  O  O    . CYS A 1 3  ? 9.88843  2.65115  11.47083 1.000 9.16782  ? 2   CYS C O    1 
ATOM   32  C  CB   . CYS A 1 3  ? 9.82838  5.54848  12.34751 1.000 17.68257 ? 2   CYS C CB   1 
ATOM   33  S  SG   . CYS A 1 3  ? 11.50161 5.58740  13.03945 1.000 13.64754 ? 2   CYS C SG   1 
ATOM   34  H  H    . CYS A 1 3  ? 7.90138  4.91704  10.86708 1.000 12.29440 ? 2   CYS C H    1 
ATOM   35  H  HA   . CYS A 1 3  ? 10.42429 5.58775  10.38863 1.000 4.82130  ? 2   CYS C HA   1 
ATOM   36  H  HB2  . CYS A 1 3  ? 9.47267  6.45085  12.33792 1.000 21.21909 ? 2   CYS C HB2  1 
ATOM   37  H  HB3  . CYS A 1 3  ? 9.27329  4.97894  12.90286 1.000 21.21909 ? 2   CYS C HB3  1 
ATOM   38  N  N    . SER A 1 4  ? 11.68748 3.48014  10.38937 1.000 10.88608 ? 3   SER C N    1 
ATOM   39  C  CA   . SER A 1 4  ? 12.33021 2.18012  10.33066 1.000 9.08188  ? 3   SER C CA   1 
ATOM   40  C  C    . SER A 1 4  ? 12.84791 1.74391  11.69066 1.000 11.81446 ? 3   SER C C    1 
ATOM   41  O  O    . SER A 1 4  ? 13.08762 0.54993  11.88269 1.000 13.78016 ? 3   SER C O    1 
ATOM   42  C  CB   . SER A 1 4  ? 13.46690 2.21162  9.31222  1.000 12.99053 ? 3   SER C CB   1 
ATOM   43  O  OG   . SER A 1 4  ? 14.54305 2.98025  9.79550  1.000 17.24370 ? 3   SER C OG   1 
ATOM   44  H  H    . SER A 1 4  ? 12.14147 4.12590  10.04806 1.000 13.06329 ? 3   SER C H    1 
ATOM   45  H  HA   . SER A 1 4  ? 11.68799 1.51686  10.03309 1.000 10.89825 ? 3   SER C HA   1 
ATOM   46  H  HB2  . SER A 1 4  ? 13.77239 1.30534  9.15025  1.000 15.58864 ? 3   SER C HB2  1 
ATOM   47  H  HB3  . SER A 1 4  ? 13.14217 2.60472  8.48704  1.000 15.58864 ? 3   SER C HB3  1 
ATOM   48  H  HG   . SER A 1 4  ? 15.13877 3.04276  9.20659  1.000 20.69243 ? 3   SER C HG   1 
ATOM   49  N  N    . ASP A 1 5  ? 13.01829 2.67657  12.63982 1.000 18.96691 ? 4   ASP C N    1 
ATOM   50  C  CA   . ASP A 1 5  ? 13.56067 2.31596  13.94865 1.000 14.44193 ? 4   ASP C CA   1 
ATOM   51  C  C    . ASP A 1 5  ? 12.48022 1.81378  14.89161 1.000 12.28497 ? 4   ASP C C    1 
ATOM   52  O  O    . ASP A 1 5  ? 12.74111 0.93250  15.71179 1.000 12.01247 ? 4   ASP C O    1 
ATOM   53  C  CB   . ASP A 1 5  ? 14.26880 3.50876  14.59777 1.000 20.79448 ? 4   ASP C CB   1 
ATOM   54  C  CG   . ASP A 1 5  ? 15.73193 3.60291  14.20788 1.000 16.74694 ? 4   ASP C CG   1 
ATOM   55  O  OD1  . ASP A 1 5  ? 16.15615 2.83671  13.31911 1.000 25.18648 ? 4   ASP C OD1  1 
ATOM   56  O  OD2  . ASP A 1 5  ? 16.45430 4.43799  14.78991 1.000 13.60374 ? 4   ASP C OD2  1 
ATOM   57  H  H    . ASP A 1 5  ? 12.82947 3.51061  12.54862 1.000 22.76029 ? 4   ASP C H    1 
ATOM   58  H  HA   . ASP A 1 5  ? 14.21622 1.61393  13.81330 1.000 17.33032 ? 4   ASP C HA   1 
ATOM   59  H  HB2  . ASP A 1 5  ? 13.83023 4.32756  14.31827 1.000 24.95338 ? 4   ASP C HB2  1 
ATOM   60  H  HB3  . ASP A 1 5  ? 14.22022 3.41899  15.56239 1.000 24.95338 ? 4   ASP C HB3  1 
ATOM   61  N  N    . CYS A 1 6  ? 11.27240 2.35744  14.79519 1.000 6.22399  ? 5   CYS C N    1 
ATOM   62  C  CA   . CYS A 1 6  ? 10.19650 2.00393  15.71409 1.000 8.17252  ? 5   CYS C CA   1 
ATOM   63  C  C    . CYS A 1 6  ? 8.86880  1.64849  15.04929 1.000 11.06711 ? 5   CYS C C    1 
ATOM   64  O  O    . CYS A 1 6  ? 7.98794  1.12546  15.73968 1.000 13.80044 ? 5   CYS C O    1 
ATOM   65  C  CB   . CYS A 1 6  ? 9.95043  3.15201  16.71122 1.000 17.96025 ? 5   CYS C CB   1 
ATOM   66  S  SG   . CYS A 1 6  ? 8.76460  4.41965  16.17393 1.000 18.23719 ? 5   CYS C SG   1 
ATOM   67  H  H    . CYS A 1 6  ? 11.04889 2.93814  14.20154 1.000 7.46879  ? 5   CYS C H    1 
ATOM   68  H  HA   . CYS A 1 6  ? 10.47969 1.22069  16.21131 1.000 9.80702  ? 5   CYS C HA   1 
ATOM   69  H  HB2  . CYS A 1 6  ? 9.61098  2.77110  17.53620 1.000 21.55230 ? 5   CYS C HB2  1 
ATOM   70  H  HB3  . CYS A 1 6  ? 10.79550 3.59904  16.87526 1.000 21.55230 ? 5   CYS C HB3  1 
ATOM   71  N  N    . GLY A 1 7  ? 8.69139  1.89907  13.74860 1.000 9.48903  ? 6   GLY C N    1 
ATOM   72  C  CA   . GLY A 1 7  ? 7.46189  1.54394  13.06761 1.000 14.29027 ? 6   GLY C CA   1 
ATOM   73  C  C    . GLY A 1 7  ? 6.36405  2.58854  13.11223 1.000 19.80027 ? 6   GLY C C    1 
ATOM   74  O  O    . GLY A 1 7  ? 5.28030  2.35235  12.55021 1.000 9.97837  ? 6   GLY C O    1 
ATOM   75  H  H    . GLY A 1 7  ? 9.27636  2.27618  13.24342 1.000 11.38684 ? 6   GLY C H    1 
ATOM   76  H  HA2  . GLY A 1 7  ? 7.66523  1.37254  12.13478 1.000 17.14832 ? 6   GLY C HA2  1 
ATOM   77  H  HA3  . GLY A 1 7  ? 7.11117  0.73327  13.46849 1.000 17.14832 ? 6   GLY C HA3  1 
ATOM   78  N  N    . ALA A 1 8  ? 6.60850  3.73613  13.74177 1.000 20.02205 ? 7   ALA C N    1 
ATOM   79  C  CA   . ALA A 1 8  ? 5.58714  4.77042  13.85631 1.000 19.30842 ? 7   ALA C CA   1 
ATOM   80  C  C    . ALA A 1 8  ? 5.24971  5.34965  12.48279 1.000 15.98775 ? 7   ALA C C    1 
ATOM   81  O  O    . ALA A 1 8  ? 6.09456  5.41414  11.57958 1.000 17.82162 ? 7   ALA C O    1 
ATOM   82  C  CB   . ALA A 1 8  ? 6.06144  5.87724  14.80558 1.000 22.92273 ? 7   ALA C CB   1 
ATOM   83  H  H    . ALA A 1 8  ? 7.35813  3.93953  14.11093 1.000 24.02646 ? 7   ALA C H    1 
ATOM   84  H  HA   . ALA A 1 8  ? 4.77407  4.39001  14.22388 1.000 23.17011 ? 7   ALA C HA   1 
ATOM   85  H  HB1  . ALA A 1 8  ? 5.38146  6.56753  14.85058 1.000 27.50728 ? 7   ALA C HB1  1 
ATOM   86  H  HB2  . ALA A 1 8  ? 6.20599  5.49740  15.68633 1.000 27.50728 ? 7   ALA C HB2  1 
ATOM   87  H  HB3  . ALA A 1 8  ? 6.88992  6.25065  14.46635 1.000 27.50728 ? 7   ALA C HB3  1 
ATOM   88  N  N    . ASP A 1 9  ? 3.99582  5.76680  12.33001 1.000 10.37527 ? 8   ASP C N    1 
ATOM   89  C  CA   . ASP A 1 9  ? 3.53151  6.39209  11.09843 1.000 16.57823 ? 8   ASP C CA   1 
ATOM   90  C  C    . ASP A 1 9  ? 4.27998  7.67918  10.78547 1.000 7.49477  ? 8   ASP C C    1 
ATOM   91  O  O    . ASP A 1 9  ? 4.39864  8.54597  11.64135 1.000 11.48808 ? 8   ASP C O    1 
ATOM   92  C  CB   . ASP A 1 9  ? 2.03600  6.72000  11.18182 1.000 20.25831 ? 8   ASP C CB   1 
ATOM   93  C  CG   . ASP A 1 9  ? 1.47882  7.17324  9.85716  1.000 23.23568 ? 8   ASP C CG   1 
ATOM   94  O  OD1  . ASP A 1 9  ? 1.23194  6.29673  9.00732  1.000 23.98992 ? 8   ASP C OD1  1 
ATOM   95  O  OD2  . ASP A 1 9  ? 1.32041  8.39280  9.64806  1.000 14.37055 ? 8   ASP C OD2  1 
ATOM   96  H  H    . ASP A 1 9  ? 3.38735  5.69757  12.93380 1.000 12.45033 ? 8   ASP C H    1 
ATOM   97  H  HA   . ASP A 1 9  ? 3.68774  5.75929  10.38006 1.000 19.89387 ? 8   ASP C HA   1 
ATOM   98  H  HB2  . ASP A 1 9  ? 1.55106  5.92678  11.45846 1.000 24.30997 ? 8   ASP C HB2  1 
ATOM   99  H  HB3  . ASP A 1 9  ? 1.90171  7.43251  11.82617 1.000 24.30997 ? 8   ASP C HB3  1 
HETATM 100 N  N    . AIB A 1 10 ? 4.71512  7.82192  9.53764  1.000 10.10789 ? 9   AIB C N    1 
HETATM 101 C  CA   . AIB A 1 10 ? 5.44132  9.00833  9.08384  1.000 17.68151 ? 9   AIB C CA   1 
HETATM 102 C  C    . AIB A 1 10 ? 4.84228  10.37980 9.47641  1.000 9.54277  ? 9   AIB C C    1 
HETATM 103 O  O    . AIB A 1 10 ? 5.56808  11.36635 9.54869  1.000 10.27838 ? 9   AIB C O    1 
HETATM 104 C  CB1  . AIB A 1 10 ? 5.64695  8.99261  7.55238  1.000 12.60267 ? 9   AIB C CB1  1 
HETATM 105 C  CB2  . AIB A 1 10 ? 6.82111  8.90047  9.70694  1.000 14.48403 ? 9   AIB C CB2  1 
HETATM 106 H  H    . AIB A 1 10 ? 4.60115  7.23460  8.91985  1.000 12.12947 ? 9   AIB C H    1 
HETATM 107 H  HB11 . AIB A 1 10 ? 6.13274  9.77403  7.24532  1.000 15.12321 ? 9   AIB C HB11 1 
HETATM 108 H  HB12 . AIB A 1 10 ? 6.14949  8.21483  7.26357  1.000 15.12321 ? 9   AIB C HB12 1 
HETATM 109 H  HB13 . AIB A 1 10 ? 4.80273  8.97795  7.07491  1.000 15.12321 ? 9   AIB C HB13 1 
HETATM 110 H  HB21 . AIB A 1 10 ? 7.41791  9.58884  9.37396  1.000 17.38084 ? 9   AIB C HB21 1 
HETATM 111 H  HB22 . AIB A 1 10 ? 6.78517  8.99257  10.67189 1.000 17.38084 ? 9   AIB C HB22 1 
HETATM 112 H  HB23 . AIB A 1 10 ? 7.23365  8.04391  9.51456  1.000 17.38084 ? 9   AIB C HB23 1 
ATOM   113 N  N    . SER A 1 11 ? 3.53845  10.45026 9.72080  1.000 9.24598  ? 10  SER C N    1 
ATOM   114 C  CA   . SER A 1 11 ? 2.90424  11.70959 10.13207 1.000 15.51264 ? 10  SER C CA   1 
ATOM   115 C  C    . SER A 1 11 ? 3.28295  12.15510 11.55405 1.000 17.44382 ? 10  SER C C    1 
ATOM   116 O  O    . SER A 1 11 ? 2.91109  13.24567 11.99398 1.000 26.68153 ? 10  SER C O    1 
ATOM   117 C  CB   . SER A 1 11 ? 1.39519  11.56544 10.06602 1.000 19.45927 ? 10  SER C CB   1 
ATOM   118 O  OG   . SER A 1 11 ? 0.96983  10.67321 11.09076 1.000 16.85570 ? 10  SER C OG   1 
ATOM   119 H  H    . SER A 1 11 ? 2.99532  9.78652  9.65717  1.000 11.09518 ? 10  SER C H    1 
ATOM   120 H  HA   . SER A 1 11 ? 3.21367  12.39837 9.52319  1.000 18.61517 ? 10  SER C HA   1 
ATOM   121 H  HB2  . SER A 1 11 ? 0.98157  12.43250 10.20030 1.000 23.35113 ? 10  SER C HB2  1 
ATOM   122 H  HB3  . SER A 1 11 ? 1.14232  11.20769 9.20059  1.000 23.35113 ? 10  SER C HB3  1 
ATOM   123 H  HG   . SER A 1 11 ? 0.15388  10.49675 10.99759 1.000 20.22684 ? 10  SER C HG   1 
ATOM   124 N  N    . GLN A 1 12 ? 3.99740  11.29727 12.28078 1.000 10.59408 ? 11  GLN C N    1 
ATOM   125 C  CA   . GLN A 1 12 ? 4.48504  11.61408 13.61602 1.000 14.06318 ? 11  GLN C CA   1 
ATOM   126 C  C    . GLN A 1 12 ? 5.92082  12.14185 13.60895 1.000 18.24462 ? 11  GLN C C    1 
ATOM   127 O  O    . GLN A 1 12 ? 6.59806  12.08899 14.63982 1.000 19.41912 ? 11  GLN C O    1 
ATOM   128 C  CB   . GLN A 1 12 ? 4.38600  10.37900 14.52000 1.000 21.89507 ? 11  GLN C CB   1 
ATOM   129 C  CG   . GLN A 1 12 ? 2.96300  9.81000  14.68900 1.000 19.88901 ? 11  GLN C CG   1 
ATOM   130 C  CD   . GLN A 1 12 ? 2.91700  8.58800  15.61700 1.000 47.02592 ? 11  GLN C CD   1 
ATOM   131 O  OE1  . GLN A 1 12 ? 2.52100  7.49600  15.20500 1.000 51.74189 ? 11  GLN C OE1  1 
ATOM   132 N  NE2  . GLN A 1 12 ? 3.32300  8.77400  16.87500 1.000 48.92161 ? 11  GLN C NE2  1 
ATOM   133 H  H    . GLN A 1 12 ? 4.21442  10.50834 12.01656 1.000 12.71289 ? 11  GLN C H    1 
ATOM   134 H  HA   . GLN A 1 12 ? 3.92045  12.30352 13.99883 1.000 16.87582 ? 11  GLN C HA   1 
ATOM   135 H  HB2  . GLN A 1 12 ? 4.93959  9.67645  14.14469 1.000 26.27408 ? 11  GLN C HB2  1 
ATOM   136 H  HB3  . GLN A 1 12 ? 4.71322  10.61479 15.40216 1.000 26.27408 ? 11  GLN C HB3  1 
ATOM   137 H  HG2  . GLN A 1 12 ? 2.39153  10.49600 15.06811 1.000 23.86682 ? 11  GLN C HG2  1 
ATOM   138 H  HG3  . GLN A 1 12 ? 2.62567  9.53975  13.82063 1.000 23.86682 ? 11  GLN C HG3  1 
ATOM   139 H  HE21 . GLN A 1 12 ? 3.59262  9.54987  17.12854 1.000 58.70593 ? 11  GLN C HE21 1 
ATOM   140 H  HE22 . GLN A 1 12 ? 3.31470  8.11824  17.43134 1.000 58.70593 ? 11  GLN C HE22 1 
ATOM   141 N  N    . VAL A 1 13 ? 6.40612  12.63887 12.47933 1.000 10.27791 ? 12  VAL C N    1 
ATOM   142 C  CA   . VAL A 1 13 ? 7.74779  13.20144 12.40203 1.000 10.44256 ? 12  VAL C CA   1 
ATOM   143 C  C    . VAL A 1 13 ? 7.62669  14.71075 12.40483 1.000 8.19382  ? 12  VAL C C    1 
ATOM   144 O  O    . VAL A 1 13 ? 6.77783  15.26422 11.70036 1.000 12.15149 ? 12  VAL C O    1 
ATOM   145 C  CB   . VAL A 1 13 ? 8.49830  12.71987 11.14955 1.000 15.37249 ? 12  VAL C CB   1 
ATOM   146 C  CG1  A VAL A 1 13 ? 9.75911  13.52838 10.97042 1.000 14.92885 ? 12  VAL C CG1  1 
ATOM   147 C  CG2  A VAL A 1 13 ? 8.85997  11.26358 11.28883 1.000 30.15595 ? 12  VAL C CG2  1 
ATOM   148 H  H    . VAL A 1 13 ? 5.97291  12.66173 11.73676 1.000 12.33350 ? 12  VAL C H    1 
ATOM   149 H  HA   . VAL A 1 13 ? 8.25471  12.91759 13.17879 1.000 12.53107 ? 12  VAL C HA   1 
ATOM   150 H  HB   A VAL A 1 13 ? 7.92715  12.83229 10.37363 1.000 18.44698 ? 12  VAL C HB   1 
ATOM   151 H  HG11 A VAL A 1 13 ? 10.36121 13.04802 10.38082 1.000 17.91462 ? 12  VAL C HG11 1 
ATOM   152 H  HG12 A VAL A 1 13 ? 9.53092  14.38732 10.58179 1.000 17.91462 ? 12  VAL C HG12 1 
ATOM   153 H  HG13 A VAL A 1 13 ? 10.17708 13.65758 11.83617 1.000 17.91462 ? 12  VAL C HG13 1 
ATOM   154 H  HG21 A VAL A 1 13 ? 8.87325  10.85592 10.40875 1.000 36.18714 ? 12  VAL C HG21 1 
ATOM   155 H  HG22 A VAL A 1 13 ? 9.73618  11.19363 11.69903 1.000 36.18714 ? 12  VAL C HG22 1 
ATOM   156 H  HG23 A VAL A 1 13 ? 8.19786  10.82567 11.84626 1.000 36.18714 ? 12  VAL C HG23 1 
ATOM   157 N  N    . ARG A 1 14 ? 8.47910  15.37591 13.19257 1.000 14.59703 ? 13  ARG C N    1 
ATOM   158 C  CA   . ARG A 1 14 ? 8.50406  16.83057 13.29485 1.000 14.15979 ? 13  ARG C CA   1 
ATOM   159 C  C    . ARG A 1 14 ? 9.89196  17.28633 13.73175 1.000 6.73675  ? 13  ARG C C    1 
ATOM   160 O  O    . ARG A 1 14 ? 10.55370 16.62662 14.53234 1.000 10.42817 ? 13  ARG C O    1 
ATOM   161 C  CB   A ARG A 1 14 ? 7.48392  17.37710 14.30484 1.000 9.51396  ? 13  ARG C CB   1 
ATOM   162 C  CG   A ARG A 1 14 ? 6.02340  17.07311 14.04187 1.000 21.26856 ? 13  ARG C CG   1 
ATOM   163 C  CD   A ARG A 1 14 ? 5.38180  18.01329 13.03582 1.000 14.49128 ? 13  ARG C CD   1 
ATOM   164 N  NE   A ARG A 1 14 ? 3.93041  17.90044 13.10297 1.000 23.14125 ? 13  ARG C NE   1 
ATOM   165 C  CZ   A ARG A 1 14 ? 3.23939  16.82974 12.72861 1.000 21.83684 ? 13  ARG C CZ   1 
ATOM   166 N  NH1  A ARG A 1 14 ? 3.82701  15.78415 12.16307 1.000 34.12158 ? 13  ARG C NH1  1 
ATOM   167 N  NH2  A ARG A 1 14 ? 1.92567  16.80246 12.93313 1.000 41.52623 ? 13  ARG C NH2  1 
ATOM   168 H  H    . ARG A 1 14 ? 9.06730  14.99316 13.68969 1.000 17.51644 ? 13  ARG C H    1 
ATOM   169 H  HA   . ARG A 1 14 ? 8.30053  17.18374 12.41465 1.000 16.99175 ? 13  ARG C HA   1 
ATOM   170 H  HB2  A ARG A 1 14 ? 7.69686  17.00600 15.17537 1.000 11.41676 ? 13  ARG C HB2  1 
ATOM   171 H  HB3  A ARG A 1 14 ? 7.57162  18.34291 14.32544 1.000 11.41676 ? 13  ARG C HB3  1 
ATOM   172 H  HG2  A ARG A 1 14 ? 5.94833  16.17067 13.69421 1.000 25.52227 ? 13  ARG C HG2  1 
ATOM   173 H  HG3  A ARG A 1 14 ? 5.53200  17.14974 14.87467 1.000 25.52227 ? 13  ARG C HG3  1 
ATOM   174 H  HD2  A ARG A 1 14 ? 5.63258  18.92832 13.23761 1.000 17.38953 ? 13  ARG C HD2  1 
ATOM   175 H  HD3  A ARG A 1 14 ? 5.67108  17.77991 12.13985 1.000 17.38953 ? 13  ARG C HD3  1 
ATOM   176 H  HE   A ARG A 1 14 ? 3.49054  18.57434 13.40624 1.000 27.76950 ? 13  ARG C HE   1 
ATOM   177 H  HH11 A ARG A 1 14 ? 4.67668  15.78814 12.03030 1.000 40.94590 ? 13  ARG C HH11 1 
ATOM   178 H  HH12 A ARG A 1 14 ? 3.35843  15.10203 11.92907 1.000 40.94590 ? 13  ARG C HH12 1 
ATOM   179 H  HH21 A ARG A 1 14 ? 1.53416  17.47262 13.30354 1.000 49.83147 ? 13  ARG C HH21 1 
ATOM   180 H  HH22 A ARG A 1 14 ? 1.46761  16.11466 12.69499 1.000 49.83147 ? 13  ARG C HH22 1 
ATOM   181 N  N    . GLY A 1 15 ? 10.30817 18.44303 13.23218 1.000 10.44571 ? 14  GLY C N    1 
ATOM   182 C  CA   . GLY A 1 15 ? 11.56988 19.00896 13.65997 1.000 10.33222 ? 14  GLY C CA   1 
ATOM   183 C  C    . GLY A 1 15 ? 12.79247 18.21538 13.27036 1.000 4.19152  ? 14  GLY C C    1 
ATOM   184 O  O    . GLY A 1 15 ? 13.85620 18.43173 13.84098 1.000 4.90543  ? 14  GLY C O    1 
ATOM   185 H  H    . GLY A 1 15 ? 9.88090  18.91159 12.65124 1.000 12.53485 ? 14  GLY C H    1 
ATOM   186 H  HA2  . GLY A 1 15 ? 11.65845 19.89474 13.27469 1.000 12.39867 ? 14  GLY C HA2  1 
ATOM   187 H  HA3  . GLY A 1 15 ? 11.56341 19.08440 14.62701 1.000 12.39867 ? 14  GLY C HA3  1 
ATOM   188 N  N    . GLY A 1 16 ? 12.67174 17.29938 12.31117 1.000 9.55447  ? 15  GLY C N    1 
ATOM   189 C  CA   . GLY A 1 16 ? 13.79135 16.49243 11.86902 1.000 7.56953  ? 15  GLY C CA   1 
ATOM   190 C  C    . GLY A 1 16 ? 13.97286 15.18730 12.61063 1.000 7.40537  ? 15  GLY C C    1 
ATOM   191 O  O    . GLY A 1 16 ? 15.00616 14.52927 12.43741 1.000 8.46711  ? 15  GLY C O    1 
ATOM   192 H  H    . GLY A 1 16 ? 11.93727 17.12810 11.89789 1.000 11.46537 ? 15  GLY C H    1 
ATOM   193 H  HA2  . GLY A 1 16 ? 13.67059 16.28352 10.92951 1.000 9.08343  ? 15  GLY C HA2  1 
ATOM   194 H  HA3  . GLY A 1 16 ? 14.60598 17.00809 11.97570 1.000 9.08343  ? 15  GLY C HA3  1 
ATOM   195 N  N    . TYR A 1 17 ? 13.00400 14.79355 13.42451 1.000 8.51921  ? 16  TYR C N    1 
ATOM   196 C  CA   . TYR A 1 17 ? 13.08462 13.59946 14.24737 1.000 15.20051 ? 16  TYR C CA   1 
ATOM   197 C  C    . TYR A 1 17 ? 11.72997 12.91275 14.26642 1.000 12.74731 ? 16  TYR C C    1 
ATOM   198 O  O    . TYR A 1 17 ? 10.68909 13.56424 14.18043 1.000 8.52291  ? 16  TYR C O    1 
ATOM   199 C  CB   . TYR A 1 17 ? 13.49045 13.92280 15.70555 1.000 11.13690 ? 16  TYR C CB   1 
ATOM   200 C  CG   . TYR A 1 17 ? 14.82866 14.61782 15.81613 1.000 11.95694 ? 16  TYR C CG   1 
ATOM   201 C  CD1  . TYR A 1 17 ? 16.00308 13.88827 15.82760 1.000 22.24983 ? 16  TYR C CD1  1 
ATOM   202 C  CD2  . TYR A 1 17 ? 14.92027 15.99820 15.88106 1.000 10.54856 ? 16  TYR C CD2  1 
ATOM   203 C  CE1  . TYR A 1 17 ? 17.21765 14.50178 15.90888 1.000 10.16070 ? 16  TYR C CE1  1 
ATOM   204 C  CE2  . TYR A 1 17 ? 16.14166 16.61719 15.97143 1.000 14.62485 ? 16  TYR C CE2  1 
ATOM   205 C  CZ   . TYR A 1 17 ? 17.28829 15.85179 15.97726 1.000 8.09170  ? 16  TYR C CZ   1 
ATOM   206 O  OH   . TYR A 1 17 ? 18.52218 16.42837 16.06009 1.000 19.98829 ? 16  TYR C OH   1 
ATOM   207 H  H    . TYR A 1 17 ? 12.26229 15.21809 13.52059 1.000 10.22306 ? 16  TYR C H    1 
ATOM   208 H  HA   . TYR A 1 17 ? 13.74501 13.00146 13.86372 1.000 18.24062 ? 16  TYR C HA   1 
ATOM   209 H  HB2  . TYR A 1 17 ? 12.81966 14.50480 16.09570 1.000 13.36428 ? 16  TYR C HB2  1 
ATOM   210 H  HB3  . TYR A 1 17 ? 13.54304 13.09423 16.20715 1.000 13.36428 ? 16  TYR C HB3  1 
ATOM   211 H  HD1  . TYR A 1 17 ? 15.96362 12.96038 15.77890 1.000 26.69980 ? 16  TYR C HD1  1 
ATOM   212 H  HD2  . TYR A 1 17 ? 14.14503 16.51160 15.86322 1.000 12.65828 ? 16  TYR C HD2  1 
ATOM   213 H  HE1  . TYR A 1 17 ? 17.99650 13.99362 15.91734 1.000 12.19283 ? 16  TYR C HE1  1 
ATOM   214 H  HE2  . TYR A 1 17 ? 16.19539 17.54390 16.02818 1.000 17.54982 ? 16  TYR C HE2  1 
ATOM   215 H  HH   . TYR A 1 17 ? 19.11743 15.83576 16.05068 1.000 23.98595 ? 16  TYR C HH   1 
ATOM   216 N  N    . CYS A 1 18 ? 11.75258 11.58973 14.40829 1.000 2.58677  ? 17  CYS C N    1 
ATOM   217 C  CA   . CYS A 1 18 ? 10.55998 10.86271 14.81873 1.000 9.73980  ? 17  CYS C CA   1 
ATOM   218 C  C    . CYS A 1 18 ? 10.21424 11.24546 16.25864 1.000 7.94347  ? 17  CYS C C    1 
ATOM   219 O  O    . CYS A 1 18 ? 11.06492 11.13232 17.14812 1.000 10.04600 ? 17  CYS C O    1 
ATOM   220 C  CB   . CYS A 1 18 ? 10.81503 9.36771  14.70178 1.000 13.68577 ? 17  CYS C CB   1 
ATOM   221 S  SG   . CYS A 1 18 ? 9.47686  8.43955  15.36195 1.000 11.95190 ? 17  CYS C SG   1 
ATOM   222 H  H    . CYS A 1 18 ? 12.44275 11.09472 14.27328 1.000 3.10412  ? 17  CYS C H    1 
ATOM   223 H  HA   . CYS A 1 18 ? 9.80898  11.09041 14.24860 1.000 11.68776 ? 17  CYS C HA   1 
ATOM   224 H  HB2  . CYS A 1 18 ? 10.92022 9.13185  13.76679 1.000 16.42293 ? 17  CYS C HB2  1 
ATOM   225 H  HB3  . CYS A 1 18 ? 11.61908 9.13942  15.19401 1.000 16.42293 ? 17  CYS C HB3  1 
ATOM   226 N  N    . THR A 1 19 ? 8.98541  11.72823 16.48757 1.000 7.49971  ? 18  THR C N    1 
ATOM   227 C  CA   . THR A 1 19 ? 8.56700  12.18564 17.81306 1.000 12.87716 ? 18  THR C CA   1 
ATOM   228 C  C    . THR A 1 19 ? 8.30689  11.04149 18.77900 1.000 14.93693 ? 18  THR C C    1 
ATOM   229 O  O    . THR A 1 19 ? 7.97647  11.29089 19.94310 1.000 9.19146  ? 18  THR C O    1 
ATOM   230 C  CB   . THR A 1 19 ? 7.29938  13.03869 17.73519 1.000 2.33710  ? 18  THR C CB   1 
ATOM   231 O  OG1  . THR A 1 19 ? 6.25672  12.29887 17.08773 1.000 12.30950 ? 18  THR C OG1  1 
ATOM   232 C  CG2  . THR A 1 19 ? 7.54942  14.32122 16.97402 1.000 1.80764  ? 18  THR C CG2  1 
ATOM   233 H  H    . THR A 1 19 ? 8.37453  11.80032 15.88654 1.000 8.99966  ? 18  THR C H    1 
ATOM   234 H  HA   . THR A 1 19 ? 9.28273  12.74158 18.15882 1.000 15.45259 ? 18  THR C HA   1 
ATOM   235 H  HB   . THR A 1 19 ? 7.02209  13.27289 18.63472 1.000 2.80452  ? 18  THR C HB   1 
ATOM   236 H  HG1  . THR A 1 19 ? 6.49212  12.09288 16.30814 1.000 14.77140 ? 18  THR C HG1  1 
ATOM   237 H  HG21 . THR A 1 19 ? 6.79742  14.92405 17.08362 1.000 2.16917  ? 18  THR C HG21 1 
ATOM   238 H  HG22 . THR A 1 19 ? 8.35097  14.75398 17.30739 1.000 2.16917  ? 18  THR C HG22 1 
ATOM   239 H  HG23 . THR A 1 19 ? 7.66442  14.12976 16.03008 1.000 2.16917  ? 18  THR C HG23 1 
ATOM   240 N  N    . ASN A 1 20 ? 8.43616  9.79550  18.33928 1.000 11.37207 ? 19  ASN C N    1 
ATOM   241 C  CA   . ASN A 1 20 ? 8.27131  8.68704  19.26332 1.000 7.75023  ? 19  ASN C CA   1 
ATOM   242 C  C    . ASN A 1 20 ? 9.60998  8.23927  19.84843 1.000 11.29604 ? 19  ASN C C    1 
ATOM   243 O  O    . ASN A 1 20 ? 9.78920  8.23518  21.06560 1.000 11.92772 ? 19  ASN C O    1 
ATOM   244 C  CB   . ASN A 1 20 ? 7.57705  7.52626  18.56242 1.000 9.96404  ? 19  ASN C CB   1 
ATOM   245 C  CG   . ASN A 1 20 ? 7.26604  6.41281  19.51206 1.000 5.86653  ? 19  ASN C CG   1 
ATOM   246 O  OD1  . ASN A 1 20 ? 6.65353  6.62964  20.55771 1.000 9.49280  ? 19  ASN C OD1  1 
ATOM   247 N  ND2  . ASN A 1 20 ? 7.74069  5.22470  19.19395 1.000 13.37557 ? 19  ASN C ND2  1 
ATOM   248 H  H    . ASN A 1 20 ? 8.61516  9.57334  17.52798 1.000 13.64648 ? 19  ASN C H    1 
ATOM   249 H  HA   . ASN A 1 20 ? 7.70770  8.97736  19.99745 1.000 9.30027  ? 19  ASN C HA   1 
ATOM   250 H  HB2  . ASN A 1 20 ? 6.74396  7.83799  18.17553 1.000 11.95685 ? 19  ASN C HB2  1 
ATOM   251 H  HB3  . ASN A 1 20 ? 8.15689  7.17962  17.86634 1.000 11.95685 ? 19  ASN C HB3  1 
ATOM   252 H  HD21 . ASN A 1 20 ? 8.20056  5.12398  18.47424 1.000 16.05068 ? 19  ASN C HD21 1 
ATOM   253 H  HD22 . ASN A 1 20 ? 7.59045  4.55040  19.70614 1.000 16.05068 ? 19  ASN C HD22 1 
ATOM   254 N  N    . CYS A 1 21 ? 10.55862 7.86481  18.99111 1.000 5.06879  ? 20  CYS C N    1 
ATOM   255 C  CA   . CYS A 1 21 ? 11.80607 7.26345  19.43145 1.000 9.95817  ? 20  CYS C CA   1 
ATOM   256 C  C    . CYS A 1 21 ? 13.01303 8.17225  19.24571 1.000 20.61328 ? 20  CYS C C    1 
ATOM   257 O  O    . CYS A 1 21 ? 14.11393 7.80764  19.67122 1.000 11.49627 ? 20  CYS C O    1 
ATOM   258 C  CB   . CYS A 1 21 ? 12.03821 5.94682  18.67879 1.000 13.78704 ? 20  CYS C CB   1 
ATOM   259 S  SG   . CYS A 1 21 ? 12.77315 6.15232  17.03940 1.000 12.17660 ? 20  CYS C SG   1 
ATOM   260 H  H    . CYS A 1 21 ? 10.49803 7.95184  18.13767 1.000 6.08255  ? 20  CYS C H    1 
ATOM   261 H  HA   . CYS A 1 21 ? 11.74206 7.05991  20.37769 1.000 11.94980 ? 20  CYS C HA   1 
ATOM   262 H  HB2  . CYS A 1 21 ? 12.63668 5.39140  19.20248 1.000 16.54445 ? 20  CYS C HB2  1 
ATOM   263 H  HB3  . CYS A 1 21 ? 11.18492 5.49972  18.56524 1.000 16.54445 ? 20  CYS C HB3  1 
ATOM   264 N  N    . GLY A 1 22 ? 12.84123 9.33452  18.62716 1.000 16.84614 ? 21  GLY C N    1 
ATOM   265 C  CA   . GLY A 1 22 ? 13.93236 10.25873 18.45949 1.000 8.72737  ? 21  GLY C CA   1 
ATOM   266 C  C    . GLY A 1 22 ? 14.80535 9.99816  17.25381 1.000 13.94591 ? 21  GLY C C    1 
ATOM   267 O  O    . GLY A 1 22 ? 15.80164 10.70225 17.06133 1.000 8.56913  ? 21  GLY C O    1 
ATOM   268 H  H    . GLY A 1 22 ? 12.09447 9.60444  18.29686 1.000 20.21537 ? 21  GLY C H    1 
ATOM   269 H  HA2  . GLY A 1 22 ? 13.57034 11.15464 18.37470 1.000 10.47284 ? 21  GLY C HA2  1 
ATOM   270 H  HA3  . GLY A 1 22 ? 14.49662 10.21940 19.24750 1.000 10.47284 ? 21  GLY C HA3  1 
ATOM   271 N  N    . ALA A 1 23 ? 14.48059 9.01397  16.43646 1.000 15.54892 ? 22  ALA C N    1 
ATOM   272 C  CA   . ALA A 1 23 ? 15.29958 8.75082  15.26306 1.000 7.18643  ? 22  ALA C CA   1 
ATOM   273 C  C    . ALA A 1 23 ? 15.41979 10.00721 14.40198 1.000 8.74174  ? 22  ALA C C    1 
ATOM   274 O  O    . ALA A 1 23 ? 14.48949 10.81470 14.30811 1.000 14.21859 ? 22  ALA C O    1 
ATOM   275 C  CB   . ALA A 1 23 ? 14.70236 7.59023  14.47135 1.000 5.57767  ? 22  ALA C CB   1 
ATOM   276 H  H    . ALA A 1 23 ? 13.80437 8.49162  16.53381 1.000 18.65870 ? 22  ALA C H    1 
ATOM   277 H  HA   . ALA A 1 23 ? 16.19682 8.49714  15.53048 1.000 8.62371  ? 22  ALA C HA   1 
ATOM   278 H  HB1  . ALA A 1 23 ? 15.18070 7.50112  13.63222 1.000 6.69320  ? 22  ALA C HB1  1 
ATOM   279 H  HB2  . ALA A 1 23 ? 14.79034 6.77551  14.99038 1.000 6.69320  ? 22  ALA C HB2  1 
ATOM   280 H  HB3  . ALA A 1 23 ? 13.76540 7.77380  14.30012 1.000 6.69320  ? 22  ALA C HB3  1 
ATOM   281 N  N    . SER A 1 24 ? 16.59369 10.18771 13.80951 1.000 12.39325 ? 23  SER C N    1 
ATOM   282 C  CA   . SER A 1 24 ? 16.81917 11.20031 12.78129 1.000 11.74138 ? 23  SER C CA   1 
ATOM   283 C  C    . SER A 1 24 ? 15.86329 10.99660 11.60825 1.000 6.98789  ? 23  SER C C    1 
ATOM   284 O  O    . SER A 1 24 ? 15.49873 9.85293  11.29375 1.000 10.45317 ? 23  SER C O    1 
ATOM   285 C  CB   . SER A 1 24 ? 18.27439 11.14173 12.29053 1.000 12.46011 ? 23  SER C CB   1 
ATOM   286 O  OG   . SER A 1 24 ? 18.57732 9.86744  11.72536 1.000 7.12420  ? 23  SER C OG   1 
ATOM   287 H  H    . SER A 1 24 ? 17.29598 9.72485  13.98883 1.000 14.87190 ? 23  SER C H    1 
ATOM   288 H  HA   . SER A 1 24 ? 16.65996 12.08147 13.15428 1.000 14.08965 ? 23  SER C HA   1 
ATOM   289 H  HB2  . SER A 1 24 ? 18.40584 11.82473 11.61441 1.000 14.95213 ? 23  SER C HB2  1 
ATOM   290 H  HB3  . SER A 1 24 ? 18.86630 11.30088 13.04234 1.000 14.95213 ? 23  SER C HB3  1 
ATOM   291 H  HG   . SER A 1 24 ? 19.40085 9.81052  11.56994 1.000 8.54904  ? 23  SER C HG   1 
HETATM 292 N  N    . AIB A 1 25 ? 15.47447 12.10153 10.96146 1.000 16.57598 ? 24  AIB C N    1 
HETATM 293 C  CA   . AIB A 1 25 ? 14.53028 12.09313 9.82081  1.000 8.39035  ? 24  AIB C CA   1 
HETATM 294 C  C    . AIB A 1 25 ? 14.89874 11.03517 8.76473  1.000 14.02904 ? 24  AIB C C    1 
HETATM 295 O  O    . AIB A 1 25 ? 14.04110 10.42504 8.13386  1.000 8.24144  ? 24  AIB C O    1 
HETATM 296 C  CB1  . AIB A 1 25 ? 14.53783 13.45147 9.08720  1.000 13.60214 ? 24  AIB C CB1  1 
HETATM 297 C  CB2  . AIB A 1 25 ? 13.11407 11.91210 10.35228 1.000 13.40431 ? 24  AIB C CB2  1 
HETATM 298 H  H    . AIB A 1 25 ? 15.74649 12.89177 11.16423 1.000 19.89117 ? 24  AIB C H    1 
HETATM 299 H  HB11 . AIB A 1 25 ? 13.94519 13.45033 8.31929  1.000 16.32256 ? 24  AIB C HB11 1 
HETATM 300 H  HB12 . AIB A 1 25 ? 14.25119 14.17564 9.66539  1.000 16.32256 ? 24  AIB C HB12 1 
HETATM 301 H  HB13 . AIB A 1 25 ? 15.42239 13.68136 8.76225  1.000 16.32256 ? 24  AIB C HB13 1 
HETATM 302 H  HB21 . AIB A 1 25 ? 12.47261 11.81117 9.63170  1.000 16.08517 ? 24  AIB C HB21 1 
HETATM 303 H  HB22 . AIB A 1 25 ? 13.04176 11.12503 10.91459 1.000 16.08517 ? 24  AIB C HB22 1 
HETATM 304 H  HB23 . AIB A 1 25 ? 12.83246 12.67286 10.88411 1.000 16.08517 ? 24  AIB C HB23 1 
ATOM   305 N  N    . ASP A 1 26 ? 16.20203 10.84582 8.59919  1.000 14.39698 ? 25  ASP C N    1 
ATOM   306 C  CA   . ASP A 1 26 ? 16.77923 9.91983  7.64052  1.000 12.85624 ? 25  ASP C CA   1 
ATOM   307 C  C    . ASP A 1 26 ? 16.22603 8.50494  7.80211  1.000 12.60821 ? 25  ASP C C    1 
ATOM   308 O  O    . ASP A 1 26 ? 16.21893 7.71333  6.85895  1.000 9.71478  ? 25  ASP C O    1 
ATOM   309 C  CB   B ASP A 1 26 ? 18.30987 9.97219  7.81146  1.000 37.20648 ? 25  ASP C CB   1 
ATOM   310 C  CG   B ASP A 1 26 ? 19.03619 8.89837  7.04367  1.000 21.28106 ? 25  ASP C CG   1 
ATOM   311 O  OD1  B ASP A 1 26 ? 19.43735 7.90808  7.66734  1.000 17.11119 ? 25  ASP C OD1  1 
ATOM   312 O  OD2  B ASP A 1 26 ? 19.22906 9.04406  5.82108  1.000 32.25680 ? 25  ASP C OD2  1 
ATOM   313 H  H    B ASP A 1 26 ? 16.80109 11.26332 9.05352  1.000 17.27638 ? 25  ASP C H    1 
ATOM   314 H  HA   B ASP A 1 26 ? 16.55221 10.17085 6.73149  1.000 15.42749 ? 25  ASP C HA   1 
ATOM   315 H  HB2  B ASP A 1 26 ? 18.63119 10.83148 7.49639  1.000 44.64777 ? 25  ASP C HB2  1 
ATOM   316 H  HB3  B ASP A 1 26 ? 18.52424 9.86205  8.75105  1.000 44.64777 ? 25  ASP C HB3  1 
ATOM   317 N  N    . ARG A 1 27 ? 15.73824 8.18290  8.99569  1.000 13.65074 ? 26  ARG C N    1 
ATOM   318 C  CA   . ARG A 1 27 ? 15.27566 6.82153  9.24663  1.000 17.03797 ? 26  ARG C CA   1 
ATOM   319 C  C    . ARG A 1 27 ? 13.86239 6.57028  8.73387  1.000 10.82763 ? 26  ARG C C    1 
ATOM   320 O  O    . ARG A 1 27 ? 13.41404 5.42137  8.75905  1.000 10.60803 ? 26  ARG C O    1 
ATOM   321 C  CB   . ARG A 1 27 ? 15.34815 6.49682  10.74837 1.000 14.85125 ? 26  ARG C CB   1 
ATOM   322 C  CG   . ARG A 1 27 ? 16.66663 5.87191  11.21678 1.000 21.14219 ? 26  ARG C CG   1 
ATOM   323 C  CD   . ARG A 1 27 ? 17.90833 6.63248  10.75381 1.000 18.07317 ? 26  ARG C CD   1 
ATOM   324 N  NE   . ARG A 1 27 ? 19.12381 6.10455  11.36906 1.000 19.74892 ? 26  ARG C NE   1 
ATOM   325 C  CZ   . ARG A 1 27 ? 20.35982 6.37468  10.96500 1.000 31.33699 ? 26  ARG C CZ   1 
ATOM   326 N  NH1  . ARG A 1 27 ? 20.59431 7.15603  9.92089  1.000 14.22909 ? 26  ARG C NH1  1 
ATOM   327 N  NH2  . ARG A 1 27 ? 21.38822 5.84344  11.62317 1.000 16.10920 ? 26  ARG C NH2  1 
ATOM   328 H  H    . ARG A 1 27 ? 15.66601 8.72194  9.66188  1.000 16.38089 ? 26  ARG C H    1 
ATOM   329 H  HA   . ARG A 1 27 ? 15.87025 6.20777  8.78764  1.000 20.44556 ? 26  ARG C HA   1 
ATOM   330 H  HB2  . ARG A 1 27 ? 15.22427 7.32010  11.24615 1.000 17.82149 ? 26  ARG C HB2  1 
ATOM   331 H  HB3  . ARG A 1 27 ? 14.63856 5.87060  10.96101 1.000 17.82149 ? 26  ARG C HB3  1 
ATOM   332 H  HG2  . ARG A 1 27 ? 16.67650 5.85336  12.18655 1.000 25.37063 ? 26  ARG C HG2  1 
ATOM   333 H  HG3  . ARG A 1 27 ? 16.72615 4.96911  10.86706 1.000 25.37063 ? 26  ARG C HG3  1 
ATOM   334 H  HD2  . ARG A 1 27 ? 17.99403 6.55060  9.79108  1.000 21.68781 ? 26  ARG C HD2  1 
ATOM   335 H  HD3  . ARG A 1 27 ? 17.82286 7.56655  11.00102 1.000 21.68781 ? 26  ARG C HD3  1 
ATOM   336 H  HE   . ARG A 1 27 ? 19.03200 5.57924  12.04376 1.000 23.69871 ? 26  ARG C HE   1 
ATOM   337 H  HH11 . ARG A 1 27 ? 19.93758 7.50216  9.48673  1.000 17.07490 ? 26  ARG C HH11 1 
ATOM   338 H  HH12 . ARG A 1 27 ? 21.40325 7.31703  9.67737  1.000 17.07490 ? 26  ARG C HH12 1 
ATOM   339 H  HH21 . ARG A 1 27 ? 21.24756 5.33263  12.30059 1.000 19.33104 ? 26  ARG C HH21 1 
ATOM   340 H  HH22 . ARG A 1 27 ? 22.19309 6.01114  11.37085 1.000 19.33104 ? 26  ARG C HH22 1 
ATOM   341 N  N    . ILE A 1 28 ? 13.15102 7.59509  8.27553  1.000 12.17000 ? 27  ILE C N    1 
ATOM   342 C  CA   . ILE A 1 28 ? 11.80192 7.39655  7.76241  1.000 5.84519  ? 27  ILE C CA   1 
ATOM   343 C  C    . ILE A 1 28 ? 11.87926 6.82686  6.35639  1.000 8.55819  ? 27  ILE C C    1 
ATOM   344 O  O    . ILE A 1 28 ? 12.73962 7.20925  5.55272  1.000 21.32617 ? 27  ILE C O    1 
ATOM   345 C  CB   . ILE A 1 28 ? 11.00458 8.70999  7.75932  1.000 6.88268  ? 27  ILE C CB   1 
ATOM   346 C  CG1  . ILE A 1 28 ? 11.02017 9.38071  9.12346  1.000 12.52181 ? 27  ILE C CG1  1 
ATOM   347 C  CG2  . ILE A 1 28 ? 9.56704  8.44914  7.29622  1.000 14.13114 ? 27  ILE C CG2  1 
ATOM   348 C  CD1  . ILE A 1 28 ? 10.51170 8.50108  10.25050 1.000 11.92818 ? 27  ILE C CD1  1 
ATOM   349 H  H    . ILE A 1 28 ? 13.42613 8.40954  8.25149  1.000 14.60400 ? 27  ILE C H    1 
ATOM   350 H  HA   . ILE A 1 28 ? 11.34886 6.76519  8.34294  1.000 7.01423  ? 27  ILE C HA   1 
ATOM   351 H  HB   . ILE A 1 28 ? 11.43365 9.31732  7.13645  1.000 8.25921  ? 27  ILE C HB   1 
ATOM   352 H  HG12 . ILE A 1 28 ? 11.93245 9.63330  9.33520  1.000 15.02618 ? 27  ILE C HG12 1 
ATOM   353 H  HG13 . ILE A 1 28 ? 10.45711 10.16978 9.08829  1.000 15.02618 ? 27  ILE C HG13 1 
ATOM   354 H  HG21 . ILE A 1 28 ? 9.05292  9.26671  7.38646  1.000 16.95736 ? 27  ILE C HG21 1 
ATOM   355 H  HG22 . ILE A 1 28 ? 9.58044  8.16756  6.36808  1.000 16.95736 ? 27  ILE C HG22 1 
ATOM   356 H  HG23 . ILE A 1 28 ? 9.17916  7.75189  7.84785  1.000 16.95736 ? 27  ILE C HG23 1 
ATOM   357 H  HD11 . ILE A 1 28 ? 10.46086 9.02753  11.06362 1.000 14.31382 ? 27  ILE C HD11 1 
ATOM   358 H  HD12 . ILE A 1 28 ? 9.63154  8.16653  10.01748 1.000 14.31382 ? 27  ILE C HD12 1 
ATOM   359 H  HD13 . ILE A 1 28 ? 11.12522 7.75999  10.37407 1.000 14.31382 ? 27  ILE C HD13 1 
ATOM   360 N  N    . ARG A 1 29 ? 10.94899 5.93639  6.04662  1.000 11.81991 ? 28  ARG C N    1 
ATOM   361 C  CA   . ARG A 1 29 ? 10.87589 5.30336  4.73971  1.000 13.09909 ? 28  ARG C CA   1 
ATOM   362 C  C    . ARG A 1 29 ? 9.42823  5.34977  4.25717  1.000 16.05624 ? 28  ARG C C    1 
ATOM   363 O  O    . ARG A 1 29 ? 8.50304  5.51361  5.05660  1.000 25.56413 ? 28  ARG C O    1 
ATOM   364 C  CB   . ARG A 1 29 ? 11.37911 3.85798  4.81312  1.000 23.22133 ? 28  ARG C CB   1 
ATOM   365 C  CG   . ARG A 1 29 ? 12.77208 3.71259  5.41208  1.000 31.73585 ? 28  ARG C CG   1 
ATOM   366 C  CD   . ARG A 1 29 ? 13.11227 2.26937  5.72900  1.000 48.85457 ? 28  ARG C CD   1 
ATOM   367 N  NE   . ARG A 1 29 ? 13.96135 1.65157  4.71873  1.000 71.29456 ? 28  ARG C NE   1 
ATOM   368 C  CZ   . ARG A 1 29 ? 15.27799 1.79090  4.66655  1.000 67.06055 ? 28  ARG C CZ   1 
ATOM   369 N  NH1  . ARG A 1 29 ? 15.92522 2.56447  5.52533  1.000 49.97885 ? 28  ARG C NH1  1 
ATOM   370 N  NH2  . ARG A 1 29 ? 15.96119 1.13923  3.72982  1.000 37.20237 ? 28  ARG C NH2  1 
ATOM   371 H  H    . ARG A 1 29 ? 10.33416 5.67564  6.58846  1.000 14.18390 ? 28  ARG C H    1 
ATOM   372 H  HA   . ARG A 1 29 ? 11.44176 5.76421  4.10072  1.000 15.71891 ? 28  ARG C HA   1 
ATOM   373 H  HB2  . ARG A 1 29 ? 10.76713 3.34394  5.36279  1.000 27.86559 ? 28  ARG C HB2  1 
ATOM   374 H  HB3  . ARG A 1 29 ? 11.40519 3.49255  3.91496  1.000 27.86559 ? 28  ARG C HB3  1 
ATOM   375 H  HG2  . ARG A 1 29 ? 13.42738 4.04508  4.77889  1.000 38.08302 ? 28  ARG C HG2  1 
ATOM   376 H  HG3  . ARG A 1 29 ? 12.81912 4.22175  6.23636  1.000 38.08302 ? 28  ARG C HG3  1 
ATOM   377 H  HD2  . ARG A 1 29 ? 13.58245 2.23471  6.57672  1.000 58.62548 ? 28  ARG C HD2  1 
ATOM   378 H  HD3  . ARG A 1 29 ? 12.29097 1.75619  5.78393  1.000 58.62548 ? 28  ARG C HD3  1 
ATOM   379 H  HE   . ARG A 1 29 ? 13.58384 1.16552  4.11804  1.000 85.55348 ? 28  ARG C HE   1 
ATOM   380 H  HH11 . ARG A 1 29 ? 15.49037 2.98952  6.13348  1.000 59.97462 ? 28  ARG C HH11 1 
ATOM   381 H  HH12 . ARG A 1 29 ? 16.78026 2.64162  5.47472  1.000 59.97462 ? 28  ARG C HH12 1 
ATOM   382 H  HH21 . ARG A 1 29 ? 15.54803 0.63560  3.16833  1.000 44.64284 ? 28  ARG C HH21 1 
ATOM   383 H  HH22 . ARG A 1 29 ? 16.81610 1.22147  3.68560  1.000 44.64284 ? 28  ARG C HH22 1 
HETATM 384 N  N    . NH2 A 1 30 ? 9.53173  4.87680  2.91300  1.000 21.73237 ? 29  NH2 C N    1 
HETATM 385 H  HN1  . NH2 A 1 30 ? 8.88742  5.41551  2.61453  1.000 26.07885 ? 29  NH2 C HN1  1 
HETATM 386 H  HN2  . NH2 A 1 30 ? 10.05506 4.76941  2.20169  1.000 26.07885 ? 29  NH2 C HN2  1 
HETATM 387 CD CD   . CD  B 2 .  ? 10.69063 6.13218  15.39102 1.000 12.35066 ? 101 CD  C CD   1 
HETATM 388 O  O    . HOH C 3 .  ? 1.93378  6.08180  14.58591 0.500 17.86613 ? 201 HOH C O    1 
HETATM 389 O  O    . HOH C 3 .  ? 4.59712  10.29807 18.23013 1.000 18.30037 ? 202 HOH C O    1 
HETATM 390 O  O    . HOH C 3 .  ? 18.435   5.821    14.740   0.500 4.03387  ? 203 HOH C O    1 
HETATM 391 O  O    . HOH C 3 .  ? 15.710   7.827    4.357    1.000 31.44972 ? 204 HOH C O    1 
HETATM 392 O  O    . HOH C 3 .  ? 2.18048  6.83174  6.54559  1.000 28.93495 ? 205 HOH C O    1 
HETATM 393 O  O    . HOH C 3 .  ? 5.40469  14.27903 9.58859  1.000 11.31604 ? 206 HOH C O    1 
HETATM 394 O  O    . HOH C 3 .  ? 16.27791 19.79891 13.55427 1.000 20.18013 ? 207 HOH C O    1 
HETATM 395 O  O    . HOH C 3 .  ? 18.66932 19.28969 16.03239 1.000 29.97591 ? 208 HOH C O    1 
HETATM 396 O  O    . HOH C 3 .  ? 16.43865 12.47080 19.24115 1.000 12.58260 ? 209 HOH C O    1 
HETATM 397 O  O    . HOH C 3 .  ? 10.63287 15.87789 17.35999 1.000 25.30123 ? 210 HOH C O    1 
HETATM 398 O  O    . HOH C 3 .  ? 4.40549  8.60195  20.29015 1.000 18.53179 ? 211 HOH C O    1 
HETATM 399 O  O    . HOH C 3 .  ? 3.81013  6.07003  21.46865 1.000 25.62054 ? 212 HOH C O    1 
HETATM 400 O  O    . HOH C 3 .  ? -1.901   11.468   10.347   1.000 21.84080 ? 213 HOH C O    1 
HETATM 401 O  O    . HOH C 3 .  ? 18.569   7.913    14.511   0.500 10.31439 ? 214 HOH C O    1 
HETATM 402 O  O    . HOH C 3 .  ? 4.15810  -0.23309 11.03152 1.000 38.59054 ? 215 HOH C O    1 
HETATM 403 O  O    . HOH C 3 .  ? -0.11833 14.40366 12.36694 1.000 37.30422 ? 216 HOH C O    1 
HETATM 404 O  O    . HOH C 3 .  ? 8.95546  -0.85988 18.16687 1.000 22.23820 ? 217 HOH C O    1 
HETATM 405 O  O    . HOH C 3 .  ? 18.26171 13.33553 9.22788  1.000 18.29894 ? 218 HOH C O    1 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
33  S  SG . CYS A 3  ? 0.18470 0.20837 0.12547 0.00825  0.01930  -0.01610 2   CYS C SG 
66  S  SG . CYS A 6  ? 0.24062 0.21752 0.23479 -0.02938 0.13766  -0.04853 5   CYS C SG 
221 S  SG . CYS A 18 ? 0.15700 0.16325 0.13387 0.01317  0.01993  -0.08302 17  CYS C SG 
259 S  SG . CYS A 21 ? 0.16981 0.17458 0.11826 0.01063  -0.07507 0.03089  20  CYS C SG 
387 CD CD . CD  B .  ? 0.20066 0.09998 0.16863 0.00900  0.00365  -0.00399 101 CD  C CD 
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