data_9G39
# 
_entry.id   9G39 
# 
_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   9G39         pdb_00009g39 10.2210/pdb9g39/pdb 
WWPDB D_1292140201 ?            ?                   
# 
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                        9G39 
_pdbx_database_status.recvd_initial_deposition_date   2024-07-11 
_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   25 ? ? ? ? 
# 
_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  202 225 HOH HOH C . 
C 3 HOH 3  203 211 HOH HOH C . 
C 3 HOH 4  204 203 HOH HOH C . 
C 3 HOH 5  205 210 HOH HOH C . 
C 3 HOH 6  206 202 HOH HOH C . 
C 3 HOH 7  207 208 HOH HOH C . 
C 3 HOH 8  208 206 HOH HOH C . 
C 3 HOH 9  209 207 HOH HOH C . 
C 3 HOH 10 210 209 HOH HOH C . 
C 3 HOH 11 211 204 HOH HOH C . 
C 3 HOH 12 212 221 HOH HOH C . 
C 3 HOH 13 213 205 HOH HOH C . 
C 3 HOH 14 214 212 HOH HOH C . 
C 3 HOH 15 215 215 HOH HOH C . 
C 3 HOH 16 216 216 HOH HOH C . 
C 3 HOH 17 217 220 HOH HOH C . 
C 3 HOH 18 218 218 HOH HOH C . 
C 3 HOH 19 219 213 HOH HOH C . 
C 3 HOH 20 220 217 HOH HOH C . 
C 3 HOH 21 221 214 HOH HOH C . 
C 3 HOH 22 222 222 HOH HOH C . 
C 3 HOH 23 223 224 HOH HOH C . 
C 3 HOH 24 224 223 HOH HOH C . 
C 3 HOH 25 225 219 HOH HOH C . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? 'Paul D. Adams' pdadams@lbl.gov ? ? ? ? Python/C++ https://www.phenix-online.org/ ? PHENIX ? ? program 
1.21_5207 1 
? 'data scaling'   ? ? ?               ?               ? ? ? ? ?          ?                              ? SCALA  ? ? ?       . 2 
? 'data reduction' ? ? ?               ?               ? ? ? ? ?          ?                              ? XDS    ? ? ?       . 3 
? phasing          ? ? ?               ?               ? ? ? ? ?          ?                              ? PHASER ? ? ?       . 4 
# 
_cell.angle_alpha                  90.000 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.000 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.000 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9G39 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     37.070 
_cell.length_a_esd                 ? 
_cell.length_b                     56.654 
_cell.length_b_esd                 ? 
_cell.length_c                     19.331 
_cell.length_c_esd                 ? 
_cell.volume                       40598.266 
_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                         9G39 
_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                   9G39 
_exptl.crystals_number            1 
_exptl.details                    ? 
_exptl.method                     'X-RAY DIFFRACTION' 
_exptl.method_details             ? 
# 
_exptl_crystal.colour                       ? 
_exptl_crystal.density_diffrn               ? 
_exptl_crystal.density_Matthews             2.8 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          56.6 
_exptl_crystal.description                  ? 
_exptl_crystal.F_000                        ? 
_exptl_crystal.id                           1 
_exptl_crystal.preparation                  ? 
_exptl_crystal.size_max                     ? 
_exptl_crystal.size_mid                     ? 
_exptl_crystal.size_min                     ? 
_exptl_crystal.size_rad                     ? 
_exptl_crystal.colour_lustre                ? 
_exptl_crystal.colour_modifier              ? 
_exptl_crystal.colour_primary               ? 
_exptl_crystal.density_meas                 ? 
_exptl_crystal.density_meas_esd             ? 
_exptl_crystal.density_meas_gt              ? 
_exptl_crystal.density_meas_lt              ? 
_exptl_crystal.density_meas_temp            ? 
_exptl_crystal.density_meas_temp_esd        ? 
_exptl_crystal.density_meas_temp_gt         ? 
_exptl_crystal.density_meas_temp_lt         ? 
_exptl_crystal.pdbx_crystal_image_url       ? 
_exptl_crystal.pdbx_crystal_image_format    ? 
_exptl_crystal.pdbx_mosaicity               ? 
_exptl_crystal.pdbx_mosaicity_esd           ? 
_exptl_crystal.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, HANGING DROP' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              7.5 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    
;drop containing 2.0 &#956;L of 1:1 (v/v) mixture of protein solution (10 mg/mL, 7 mM DTT, 4 mM CdCl2) and 2.0 &#956;L of precipitant buffer (0.1 M HEPES at pH 7.5, 1.4 M sodium citrate tribasic dihydrate) was equilibrated against 0.5 mL reservoir of precipitant buffer
;
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            298 
# 
_diffrn.ambient_environment              ? 
_diffrn.ambient_temp                     100 
_diffrn.ambient_temp_details             ? 
_diffrn.ambient_temp_esd                 ? 
_diffrn.crystal_id                       1 
_diffrn.crystal_support                  ? 
_diffrn.crystal_treatment                ? 
_diffrn.details                          ? 
_diffrn.id                               1 
_diffrn.ambient_pressure                 ? 
_diffrn.ambient_pressure_esd             ? 
_diffrn.ambient_pressure_gt              ? 
_diffrn.ambient_pressure_lt              ? 
_diffrn.ambient_temp_gt                  ? 
_diffrn.ambient_temp_lt                  ? 
_diffrn.pdbx_serial_crystal_experiment   N 
# 
_diffrn_detector.details                      ? 
_diffrn_detector.detector                     PIXEL 
_diffrn_detector.diffrn_id                    1 
_diffrn_detector.type                         'DECTRIS PILATUS3 6M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2000-01-01 
_diffrn_detector.pdbx_frequency               ? 
_diffrn_detector.id                           ? 
_diffrn_detector.number_of_axes               ? 
# 
_diffrn_radiation.collimation                      ? 
_diffrn_radiation.diffrn_id                        1 
_diffrn_radiation.filter_edge                      ? 
_diffrn_radiation.inhomogeneity                    ? 
_diffrn_radiation.monochromator                    ? 
_diffrn_radiation.polarisn_norm                    ? 
_diffrn_radiation.polarisn_ratio                   ? 
_diffrn_radiation.probe                            ? 
_diffrn_radiation.type                             ? 
_diffrn_radiation.xray_symbol                      ? 
_diffrn_radiation.wavelength_id                    1 
_diffrn_radiation.pdbx_monochromatic_or_laue_m_l   M 
_diffrn_radiation.pdbx_wavelength_list             ? 
_diffrn_radiation.pdbx_wavelength                  ? 
_diffrn_radiation.pdbx_diffrn_protocol             'SINGLE WAVELENGTH' 
_diffrn_radiation.pdbx_analyzer                    ? 
_diffrn_radiation.pdbx_scattering_type             x-ray 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.534 
_diffrn_radiation_wavelength.wt           1.0 
# 
_diffrn_source.current                     ? 
_diffrn_source.details                     ? 
_diffrn_source.diffrn_id                   1 
_diffrn_source.power                       ? 
_diffrn_source.size                        ? 
_diffrn_source.source                      SYNCHROTRON 
_diffrn_source.target                      ? 
_diffrn_source.type                        'ELETTRA BEAMLINE 5.2R' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.534 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   5.2R 
_diffrn_source.pdbx_synchrotron_site       ELETTRA 
# 
_reflns.B_iso_Wilson_estimate                          10.33 
_reflns.entry_id                                       9G39 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.28 
_reflns.d_resolution_low                               100 
_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                                     32461 
_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                           98.8 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                1.95 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          33.6 
_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                                   0.994 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.123 
_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                                    1.28 
_reflns_shell.d_res_low                                     1.29 
_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                             276 
_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                                  ? 
_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                                  0.715 
_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                               16.24 
_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                                 9G39 
_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                            1.28 
_refine.ls_d_res_low                             31.02 
_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                     5467 
_refine.ls_number_reflns_R_free                  ? 
_refine.ls_number_reflns_R_work                  0 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    98.77 
_refine.ls_percent_reflns_R_free                 ? 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1526 
_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                       0.1526 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    'FLAT BULK SOLVENT MODEL' 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          1.34 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          SAD 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       'GeoStd + Monomer Library + CDL v1.2' 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.pdbx_solvent_vdw_probe_radii             1.1000 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.9000 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 14.7501 
_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                            0.1145 
_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                       1.28 
_refine_hist.d_res_low                        31.02 
_refine_hist.number_atoms_solvent             25 
_refine_hist.number_atoms_total               230 
_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' ? 0.0058  ? 209 ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 0.8706  ? 283 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0810  ? 26  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0056  ? 39  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 15.6714 ? 77  ? f_dihedral_angle_d ? ? 
# 
_refine_ls_shell.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_ls_shell.d_res_high                       1.28 
_refine_ls_shell.d_res_low                        1.29 
_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             175 
_refine_ls_shell.percent_reflns_obs               99.43 
_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                  0.2919 
_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                     9G39 
_struct.title                        
'Crystal Structure of the artificial protein METP in complex with cadmium ion at different temperature (data set at 100 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        9G39 
_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                    9G39 
_struct_ref.pdbx_db_accession          9G39 
_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              9G39 
_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             9G39 
_struct_ref_seq.db_align_beg                  0 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  29 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       0 
_struct_ref_seq.pdbx_auth_seq_align_end       29 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
loop_
_pdbx_struct_assembly_prop.biol_id 
_pdbx_struct_assembly_prop.type 
_pdbx_struct_assembly_prop.value 
_pdbx_struct_assembly_prop.details 
1 'ABSA (A^2)' 270  ? 
1 MORE         -1   ? 
1 'SSA (A^2)'  1980 ? 
# 
_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                'PROTEIN IS CLEARLY A MONOMER' 
# 
_pdbx_struct_oper_list.id                   1 
_pdbx_struct_oper_list.type                 'identity operation' 
_pdbx_struct_oper_list.name                 1_555 
_pdbx_struct_oper_list.symmetry_operation   x,y,z 
_pdbx_struct_oper_list.matrix[1][1]         1.0000000000 
_pdbx_struct_oper_list.matrix[1][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[1][3]         0.0000000000 
_pdbx_struct_oper_list.vector[1]            0.0000000000 
_pdbx_struct_oper_list.matrix[2][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[2][2]         1.0000000000 
_pdbx_struct_oper_list.matrix[2][3]         0.0000000000 
_pdbx_struct_oper_list.vector[2]            0.0000000000 
_pdbx_struct_oper_list.matrix[3][1]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][2]         0.0000000000 
_pdbx_struct_oper_list.matrix[3][3]         1.0000000000 
_pdbx_struct_oper_list.vector[3]            0.0000000000 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
HELX_P HELX_P1 AA1 ASP A 9  ? SER A 11 ? ASP C 8  SER C 10 5 ? 3 
HELX_P HELX_P2 AA2 SER A 24 ? ASP A 26 ? SER C 23 ASP C 25 5 ? 3 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
covale1 covale both ? A ACE 1  C  ? ? ? 1_555 A TYR 2  N  ? ? C ACE 0  C TYR 1   1_555 ? ? ? ? ? ? ? 1.340 ? ? 
covale2 covale both ? A ASP 9  C  ? ? ? 1_555 A AIB 10 N  ? ? C ASP 8  C AIB 9   1_555 ? ? ? ? ? ? ? 1.333 ? ? 
covale3 covale both ? A AIB 10 C  ? ? ? 1_555 A SER 11 N  ? ? C AIB 9  C SER 10  1_555 ? ? ? ? ? ? ? 1.327 ? ? 
covale4 covale both ? A SER 24 C  ? ? ? 1_555 A AIB 25 N  ? ? C SER 23 C AIB 24  1_555 ? ? ? ? ? ? ? 1.332 ? ? 
covale5 covale both ? A AIB 25 C  ? ? ? 1_555 A ASP 26 N  ? ? C AIB 24 C ASP 25  1_555 ? ? ? ? ? ? ? 1.328 ? ? 
covale6 covale both ? A ARG 29 C  ? ? ? 1_555 A NH2 30 N  ? ? C ARG 28 C NH2 29  1_555 ? ? ? ? ? ? ? 1.428 ? ? 
metalc1 metalc ?    ? A CYS 3  SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 2  C CD  101 1_555 ? ? ? ? ? ? ? 2.535 ? ? 
metalc2 metalc ?    ? A CYS 6  SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 5  C CD  101 1_555 ? ? ? ? ? ? ? 2.590 ? ? 
metalc3 metalc ?    ? A CYS 18 SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 17 C CD  101 1_555 ? ? ? ? ? ? ? 2.579 ? ? 
metalc4 metalc ?    ? A CYS 21 SG ? ? ? 1_555 B CD  .  CD ? ? C CYS 20 C CD  101 1_555 ? ? ? ? ? ? ? 2.567 ? ? 
# 
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_555 113.8 ? 
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_555 110.9 ? 
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_555 104.1 ? 
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_555 107.4 ? 
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_555 112.3 ? 
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_555 108.3 ? 
# 
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                   9G39 
_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_symm_contact.id 
_pdbx_validate_symm_contact.PDB_model_num 
_pdbx_validate_symm_contact.auth_atom_id_1 
_pdbx_validate_symm_contact.auth_asym_id_1 
_pdbx_validate_symm_contact.auth_comp_id_1 
_pdbx_validate_symm_contact.auth_seq_id_1 
_pdbx_validate_symm_contact.PDB_ins_code_1 
_pdbx_validate_symm_contact.label_alt_id_1 
_pdbx_validate_symm_contact.site_symmetry_1 
_pdbx_validate_symm_contact.auth_atom_id_2 
_pdbx_validate_symm_contact.auth_asym_id_2 
_pdbx_validate_symm_contact.auth_comp_id_2 
_pdbx_validate_symm_contact.auth_seq_id_2 
_pdbx_validate_symm_contact.PDB_ins_code_2 
_pdbx_validate_symm_contact.label_alt_id_2 
_pdbx_validate_symm_contact.site_symmetry_2 
_pdbx_validate_symm_contact.dist 
1 1 O C HOH 225 ? ? 1_555 O C HOH 225 ? ? 4_556 1.80 
2 1 O C HOH 221 ? ? 1_555 O C HOH 221 ? ? 4_556 2.03 
3 1 O C HOH 204 ? ? 1_555 O C HOH 221 ? ? 4_556 2.11 
4 1 O C HOH 213 ? ? 1_555 O C HOH 213 ? ? 3_556 2.14 
# 
_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     206 
_pdbx_struct_special_symmetry.PDB_ins_code    ? 
_pdbx_struct_special_symmetry.label_asym_id   C 
_pdbx_struct_special_symmetry.label_comp_id   HOH 
_pdbx_struct_special_symmetry.label_seq_id    . 
# 
loop_
_space_group_symop.id 
_space_group_symop.operation_xyz 
1 x,y,z               
2 x,-y,-z             
3 -x,y,-z+1/2         
4 -x,-y,z+1/2         
5 x+1/2,y+1/2,z       
6 x+1/2,-y+1/2,-z     
7 -x+1/2,y+1/2,-z+1/2 
8 -x+1/2,-y+1/2,z+1/2 
# 
loop_
_chem_comp_atom.comp_id 
_chem_comp_atom.atom_id 
_chem_comp_atom.type_symbol 
_chem_comp_atom.pdbx_aromatic_flag 
_chem_comp_atom.pdbx_stereo_config 
_chem_comp_atom.pdbx_ordinal 
ACE C    C  N N 1   
ACE O    O  N N 2   
ACE CH3  C  N N 3   
ACE H    H  N N 4   
ACE H1   H  N N 5   
ACE H2   H  N N 6   
ACE H3   H  N N 7   
AIB N    N  N N 8   
AIB CA   C  N N 9   
AIB C    C  N N 10  
AIB O    O  N N 11  
AIB OXT  O  N N 12  
AIB CB1  C  N N 13  
AIB CB2  C  N N 14  
AIB H    H  N N 15  
AIB H2   H  N N 16  
AIB HXT  H  N N 17  
AIB HB11 H  N N 18  
AIB HB12 H  N N 19  
AIB HB13 H  N N 20  
AIB HB21 H  N N 21  
AIB HB22 H  N N 22  
AIB HB23 H  N N 23  
ALA N    N  N N 24  
ALA CA   C  N S 25  
ALA C    C  N N 26  
ALA O    O  N N 27  
ALA CB   C  N N 28  
ALA OXT  O  N N 29  
ALA H    H  N N 30  
ALA H2   H  N N 31  
ALA HA   H  N N 32  
ALA HB1  H  N N 33  
ALA HB2  H  N N 34  
ALA HB3  H  N N 35  
ALA HXT  H  N N 36  
ARG N    N  N N 37  
ARG CA   C  N S 38  
ARG C    C  N N 39  
ARG O    O  N N 40  
ARG CB   C  N N 41  
ARG CG   C  N N 42  
ARG CD   C  N N 43  
ARG NE   N  N N 44  
ARG CZ   C  N N 45  
ARG NH1  N  N N 46  
ARG NH2  N  N N 47  
ARG OXT  O  N N 48  
ARG H    H  N N 49  
ARG H2   H  N N 50  
ARG HA   H  N N 51  
ARG HB2  H  N N 52  
ARG HB3  H  N N 53  
ARG HG2  H  N N 54  
ARG HG3  H  N N 55  
ARG HD2  H  N N 56  
ARG HD3  H  N N 57  
ARG HE   H  N N 58  
ARG HH11 H  N N 59  
ARG HH12 H  N N 60  
ARG HH21 H  N N 61  
ARG HH22 H  N N 62  
ARG HXT  H  N N 63  
ASN N    N  N N 64  
ASN CA   C  N S 65  
ASN C    C  N N 66  
ASN O    O  N N 67  
ASN CB   C  N N 68  
ASN CG   C  N N 69  
ASN OD1  O  N N 70  
ASN ND2  N  N N 71  
ASN OXT  O  N N 72  
ASN H    H  N N 73  
ASN H2   H  N N 74  
ASN HA   H  N N 75  
ASN HB2  H  N N 76  
ASN HB3  H  N N 77  
ASN HD21 H  N N 78  
ASN HD22 H  N N 79  
ASN HXT  H  N N 80  
ASP N    N  N N 81  
ASP CA   C  N S 82  
ASP C    C  N N 83  
ASP O    O  N N 84  
ASP CB   C  N N 85  
ASP CG   C  N N 86  
ASP OD1  O  N N 87  
ASP OD2  O  N N 88  
ASP OXT  O  N N 89  
ASP H    H  N N 90  
ASP H2   H  N N 91  
ASP HA   H  N N 92  
ASP HB2  H  N N 93  
ASP HB3  H  N N 94  
ASP HD2  H  N N 95  
ASP HXT  H  N N 96  
CD  CD   CD N N 97  
CYS N    N  N N 98  
CYS CA   C  N R 99  
CYS C    C  N N 100 
CYS O    O  N N 101 
CYS CB   C  N N 102 
CYS SG   S  N N 103 
CYS OXT  O  N N 104 
CYS H    H  N N 105 
CYS H2   H  N N 106 
CYS HA   H  N N 107 
CYS HB2  H  N N 108 
CYS HB3  H  N N 109 
CYS HG   H  N N 110 
CYS HXT  H  N N 111 
GLN N    N  N N 112 
GLN CA   C  N S 113 
GLN C    C  N N 114 
GLN O    O  N N 115 
GLN CB   C  N N 116 
GLN CG   C  N N 117 
GLN CD   C  N N 118 
GLN OE1  O  N N 119 
GLN NE2  N  N N 120 
GLN OXT  O  N N 121 
GLN H    H  N N 122 
GLN H2   H  N N 123 
GLN HA   H  N N 124 
GLN HB2  H  N N 125 
GLN HB3  H  N N 126 
GLN HG2  H  N N 127 
GLN HG3  H  N N 128 
GLN HE21 H  N N 129 
GLN HE22 H  N N 130 
GLN HXT  H  N N 131 
GLY N    N  N N 132 
GLY CA   C  N N 133 
GLY C    C  N N 134 
GLY O    O  N N 135 
GLY OXT  O  N N 136 
GLY H    H  N N 137 
GLY H2   H  N N 138 
GLY HA2  H  N N 139 
GLY HA3  H  N N 140 
GLY HXT  H  N N 141 
HOH O    O  N N 142 
HOH H1   H  N N 143 
HOH H2   H  N N 144 
ILE N    N  N N 145 
ILE CA   C  N S 146 
ILE C    C  N N 147 
ILE O    O  N N 148 
ILE CB   C  N S 149 
ILE CG1  C  N N 150 
ILE CG2  C  N N 151 
ILE CD1  C  N N 152 
ILE OXT  O  N N 153 
ILE H    H  N N 154 
ILE H2   H  N N 155 
ILE HA   H  N N 156 
ILE HB   H  N N 157 
ILE HG12 H  N N 158 
ILE HG13 H  N N 159 
ILE HG21 H  N N 160 
ILE HG22 H  N N 161 
ILE HG23 H  N N 162 
ILE HD11 H  N N 163 
ILE HD12 H  N N 164 
ILE HD13 H  N N 165 
ILE HXT  H  N N 166 
NH2 N    N  N N 167 
NH2 HN1  H  N N 168 
NH2 HN2  H  N N 169 
SER N    N  N N 170 
SER CA   C  N S 171 
SER C    C  N N 172 
SER O    O  N N 173 
SER CB   C  N N 174 
SER OG   O  N N 175 
SER OXT  O  N N 176 
SER H    H  N N 177 
SER H2   H  N N 178 
SER HA   H  N N 179 
SER HB2  H  N N 180 
SER HB3  H  N N 181 
SER HG   H  N N 182 
SER HXT  H  N N 183 
THR N    N  N N 184 
THR CA   C  N S 185 
THR C    C  N N 186 
THR O    O  N N 187 
THR CB   C  N R 188 
THR OG1  O  N N 189 
THR CG2  C  N N 190 
THR OXT  O  N N 191 
THR H    H  N N 192 
THR H2   H  N N 193 
THR HA   H  N N 194 
THR HB   H  N N 195 
THR HG1  H  N N 196 
THR HG21 H  N N 197 
THR HG22 H  N N 198 
THR HG23 H  N N 199 
THR HXT  H  N N 200 
TYR N    N  N N 201 
TYR CA   C  N S 202 
TYR C    C  N N 203 
TYR O    O  N N 204 
TYR CB   C  N N 205 
TYR CG   C  Y N 206 
TYR CD1  C  Y N 207 
TYR CD2  C  Y N 208 
TYR CE1  C  Y N 209 
TYR CE2  C  Y N 210 
TYR CZ   C  Y N 211 
TYR OH   O  N N 212 
TYR OXT  O  N N 213 
TYR H    H  N N 214 
TYR H2   H  N N 215 
TYR HA   H  N N 216 
TYR HB2  H  N N 217 
TYR HB3  H  N N 218 
TYR HD1  H  N N 219 
TYR HD2  H  N N 220 
TYR HE1  H  N N 221 
TYR HE2  H  N N 222 
TYR HH   H  N N 223 
TYR HXT  H  N N 224 
VAL N    N  N N 225 
VAL CA   C  N S 226 
VAL C    C  N N 227 
VAL O    O  N N 228 
VAL CB   C  N N 229 
VAL CG1  C  N N 230 
VAL CG2  C  N N 231 
VAL OXT  O  N N 232 
VAL H    H  N N 233 
VAL H2   H  N N 234 
VAL HA   H  N N 235 
VAL HB   H  N N 236 
VAL HG11 H  N N 237 
VAL HG12 H  N N 238 
VAL HG13 H  N N 239 
VAL HG21 H  N N 240 
VAL HG22 H  N N 241 
VAL HG23 H  N N 242 
VAL HXT  H  N N 243 
# 
loop_
_chem_comp_bond.comp_id 
_chem_comp_bond.atom_id_1 
_chem_comp_bond.atom_id_2 
_chem_comp_bond.value_order 
_chem_comp_bond.pdbx_aromatic_flag 
_chem_comp_bond.pdbx_stereo_config 
_chem_comp_bond.pdbx_ordinal 
ACE C   O    doub N N 1   
ACE C   CH3  sing N N 2   
ACE C   H    sing N N 3   
ACE CH3 H1   sing N N 4   
ACE CH3 H2   sing N N 5   
ACE CH3 H3   sing N N 6   
AIB N   CA   sing N N 7   
AIB N   H    sing N N 8   
AIB N   H2   sing N N 9   
AIB CA  C    sing N N 10  
AIB CA  CB1  sing N N 11  
AIB CA  CB2  sing N N 12  
AIB C   O    doub N N 13  
AIB C   OXT  sing N N 14  
AIB OXT HXT  sing N N 15  
AIB CB1 HB11 sing N N 16  
AIB CB1 HB12 sing N N 17  
AIB CB1 HB13 sing N N 18  
AIB CB2 HB21 sing N N 19  
AIB CB2 HB22 sing N N 20  
AIB CB2 HB23 sing N N 21  
ALA N   CA   sing N N 22  
ALA N   H    sing N N 23  
ALA N   H2   sing N N 24  
ALA CA  C    sing N N 25  
ALA CA  CB   sing N N 26  
ALA CA  HA   sing N N 27  
ALA C   O    doub N N 28  
ALA C   OXT  sing N N 29  
ALA CB  HB1  sing N N 30  
ALA CB  HB2  sing N N 31  
ALA CB  HB3  sing N N 32  
ALA OXT HXT  sing N N 33  
ARG N   CA   sing N N 34  
ARG N   H    sing N N 35  
ARG N   H2   sing N N 36  
ARG CA  C    sing N N 37  
ARG CA  CB   sing N N 38  
ARG CA  HA   sing N N 39  
ARG C   O    doub N N 40  
ARG C   OXT  sing N N 41  
ARG CB  CG   sing N N 42  
ARG CB  HB2  sing N N 43  
ARG CB  HB3  sing N N 44  
ARG CG  CD   sing N N 45  
ARG CG  HG2  sing N N 46  
ARG CG  HG3  sing N N 47  
ARG CD  NE   sing N N 48  
ARG CD  HD2  sing N N 49  
ARG CD  HD3  sing N N 50  
ARG NE  CZ   sing N N 51  
ARG NE  HE   sing N N 52  
ARG CZ  NH1  sing N N 53  
ARG CZ  NH2  doub N N 54  
ARG NH1 HH11 sing N N 55  
ARG NH1 HH12 sing N N 56  
ARG NH2 HH21 sing N N 57  
ARG NH2 HH22 sing N N 58  
ARG OXT HXT  sing N N 59  
ASN N   CA   sing N N 60  
ASN N   H    sing N N 61  
ASN N   H2   sing N N 62  
ASN CA  C    sing N N 63  
ASN CA  CB   sing N N 64  
ASN CA  HA   sing N N 65  
ASN C   O    doub N N 66  
ASN C   OXT  sing N N 67  
ASN CB  CG   sing N N 68  
ASN CB  HB2  sing N N 69  
ASN CB  HB3  sing N N 70  
ASN CG  OD1  doub N N 71  
ASN CG  ND2  sing N N 72  
ASN ND2 HD21 sing N N 73  
ASN ND2 HD22 sing N N 74  
ASN OXT HXT  sing N N 75  
ASP N   CA   sing N N 76  
ASP N   H    sing N N 77  
ASP N   H2   sing N N 78  
ASP CA  C    sing N N 79  
ASP CA  CB   sing N N 80  
ASP CA  HA   sing N N 81  
ASP C   O    doub N N 82  
ASP C   OXT  sing N N 83  
ASP CB  CG   sing N N 84  
ASP CB  HB2  sing N N 85  
ASP CB  HB3  sing N N 86  
ASP CG  OD1  doub N N 87  
ASP CG  OD2  sing N N 88  
ASP OD2 HD2  sing N N 89  
ASP OXT HXT  sing N N 90  
CYS N   CA   sing N N 91  
CYS N   H    sing N N 92  
CYS N   H2   sing N N 93  
CYS CA  C    sing N N 94  
CYS CA  CB   sing N N 95  
CYS CA  HA   sing N N 96  
CYS C   O    doub N N 97  
CYS C   OXT  sing N N 98  
CYS CB  SG   sing N N 99  
CYS CB  HB2  sing N N 100 
CYS CB  HB3  sing N N 101 
CYS SG  HG   sing N N 102 
CYS OXT HXT  sing N N 103 
GLN N   CA   sing N N 104 
GLN N   H    sing N N 105 
GLN N   H2   sing N N 106 
GLN CA  C    sing N N 107 
GLN CA  CB   sing N N 108 
GLN CA  HA   sing N N 109 
GLN C   O    doub N N 110 
GLN C   OXT  sing N N 111 
GLN CB  CG   sing N N 112 
GLN CB  HB2  sing N N 113 
GLN CB  HB3  sing N N 114 
GLN CG  CD   sing N N 115 
GLN CG  HG2  sing N N 116 
GLN CG  HG3  sing N N 117 
GLN CD  OE1  doub N N 118 
GLN CD  NE2  sing N N 119 
GLN NE2 HE21 sing N N 120 
GLN NE2 HE22 sing N N 121 
GLN OXT HXT  sing N N 122 
GLY N   CA   sing N N 123 
GLY N   H    sing N N 124 
GLY N   H2   sing N N 125 
GLY CA  C    sing N N 126 
GLY CA  HA2  sing N N 127 
GLY CA  HA3  sing N N 128 
GLY C   O    doub N N 129 
GLY C   OXT  sing N N 130 
GLY OXT HXT  sing N N 131 
HOH O   H1   sing N N 132 
HOH O   H2   sing N N 133 
ILE N   CA   sing N N 134 
ILE N   H    sing N N 135 
ILE N   H2   sing N N 136 
ILE CA  C    sing N N 137 
ILE CA  CB   sing N N 138 
ILE CA  HA   sing N N 139 
ILE C   O    doub N N 140 
ILE C   OXT  sing N N 141 
ILE CB  CG1  sing N N 142 
ILE CB  CG2  sing N N 143 
ILE CB  HB   sing N N 144 
ILE CG1 CD1  sing N N 145 
ILE CG1 HG12 sing N N 146 
ILE CG1 HG13 sing N N 147 
ILE CG2 HG21 sing N N 148 
ILE CG2 HG22 sing N N 149 
ILE CG2 HG23 sing N N 150 
ILE CD1 HD11 sing N N 151 
ILE CD1 HD12 sing N N 152 
ILE CD1 HD13 sing N N 153 
ILE OXT HXT  sing N N 154 
NH2 N   HN1  sing N N 155 
NH2 N   HN2  sing N N 156 
SER N   CA   sing N N 157 
SER N   H    sing N N 158 
SER N   H2   sing N N 159 
SER CA  C    sing N N 160 
SER CA  CB   sing N N 161 
SER CA  HA   sing N N 162 
SER C   O    doub N N 163 
SER C   OXT  sing N N 164 
SER CB  OG   sing N N 165 
SER CB  HB2  sing N N 166 
SER CB  HB3  sing N N 167 
SER OG  HG   sing N N 168 
SER OXT HXT  sing N N 169 
THR N   CA   sing N N 170 
THR N   H    sing N N 171 
THR N   H2   sing N N 172 
THR CA  C    sing N N 173 
THR CA  CB   sing N N 174 
THR CA  HA   sing N N 175 
THR C   O    doub N N 176 
THR C   OXT  sing N N 177 
THR CB  OG1  sing N N 178 
THR CB  CG2  sing N N 179 
THR CB  HB   sing N N 180 
THR OG1 HG1  sing N N 181 
THR CG2 HG21 sing N N 182 
THR CG2 HG22 sing N N 183 
THR CG2 HG23 sing N N 184 
THR OXT HXT  sing N N 185 
TYR N   CA   sing N N 186 
TYR N   H    sing N N 187 
TYR N   H2   sing N N 188 
TYR CA  C    sing N N 189 
TYR CA  CB   sing N N 190 
TYR CA  HA   sing N N 191 
TYR C   O    doub N N 192 
TYR C   OXT  sing N N 193 
TYR CB  CG   sing N N 194 
TYR CB  HB2  sing N N 195 
TYR CB  HB3  sing N N 196 
TYR CG  CD1  doub Y N 197 
TYR CG  CD2  sing Y N 198 
TYR CD1 CE1  sing Y N 199 
TYR CD1 HD1  sing N N 200 
TYR CD2 CE2  doub Y N 201 
TYR CD2 HD2  sing N N 202 
TYR CE1 CZ   doub Y N 203 
TYR CE1 HE1  sing N N 204 
TYR CE2 CZ   sing Y N 205 
TYR CE2 HE2  sing N N 206 
TYR CZ  OH   sing N N 207 
TYR OH  HH   sing N N 208 
TYR OXT HXT  sing N N 209 
VAL N   CA   sing N N 210 
VAL N   H    sing N N 211 
VAL N   H2   sing N N 212 
VAL CA  C    sing N N 213 
VAL CA  CB   sing N N 214 
VAL CA  HA   sing N N 215 
VAL C   O    doub N N 216 
VAL C   OXT  sing N N 217 
VAL CB  CG1  sing N N 218 
VAL CB  CG2  sing N N 219 
VAL CB  HB   sing N N 220 
VAL CG1 HG11 sing N N 221 
VAL CG1 HG12 sing N N 222 
VAL CG1 HG13 sing N N 223 
VAL CG2 HG21 sing N N 224 
VAL CG2 HG22 sing N N 225 
VAL CG2 HG23 sing N N 226 
VAL OXT HXT  sing N N 227 
# 
_pdbx_audit_support.funding_organization   
'NextGenerationEU-MUR PNRR Extended Partnership initiative on Emerging Infectious Diseases (INF-ACT)' 
_pdbx_audit_support.country                Italy 
_pdbx_audit_support.grant_number           'CUP H53D23007950001' 
_pdbx_audit_support.ordinal                1 
# 
_space_group.name_H-M_alt     'C 2 2 21' 
_space_group.name_Hall        'C 2c 2' 
_space_group.IT_number        20 
_space_group.crystal_system   orthorhombic 
_space_group.id               1 
# 
_atom_sites.entry_id                    9G39 
_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]   0.026976 
_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]   0.017651 
_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]   0.051730 
_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  ? 5.57767  5.65995  6.66893  1.000 11.09092 ? 0   ACE C C    1 
HETATM 2   O  O    . ACE A 1 1  ? 4.55777  5.70220  7.35404  1.000 12.64913 ? 0   ACE C O    1 
HETATM 3   C  CH3  . ACE A 1 1  ? 5.57024  6.12216  5.23376  1.000 14.42878 ? 0   ACE C CH3  1 
HETATM 4   H  H1   . ACE A 1 1  ? 6.46672  6.71005  5.03677  1.000 17.31454 ? 0   ACE C H1   1 
HETATM 5   H  H2   . ACE A 1 1  ? 5.55162  5.25545  4.57303  1.000 17.31454 ? 0   ACE C H2   1 
HETATM 6   H  H3   . ACE A 1 1  ? 4.68700  6.73510  5.05405  1.000 17.31454 ? 0   ACE C H3   1 
ATOM   7   N  N    . TYR A 1 2  ? 6.74593  5.21869  7.15466  1.000 10.02740 ? 1   TYR C N    1 
ATOM   8   C  CA   . TYR A 1 2  ? 6.88432  4.72004  8.52242  1.000 10.36396 ? 1   TYR C CA   1 
ATOM   9   C  C    . TYR A 1 2  ? 8.31936  4.94694  9.01686  1.000 10.54592 ? 1   TYR C C    1 
ATOM   10  O  O    . TYR A 1 2  ? 9.25390  5.08373  8.21830  1.000 9.76877  ? 1   TYR C O    1 
ATOM   11  C  CB   . TYR A 1 2  ? 6.56836  3.21544  8.57121  1.000 10.15678 ? 1   TYR C CB   1 
ATOM   12  C  CG   . TYR A 1 2  ? 7.61215  2.41318  7.83287  1.000 12.30830 ? 1   TYR C CG   1 
ATOM   13  C  CD1  . TYR A 1 2  ? 7.57451  2.30979  6.44644  1.000 11.16204 ? 1   TYR C CD1  1 
ATOM   14  C  CD2  . TYR A 1 2  ? 8.66687  1.80818  8.50853  1.000 11.50810 ? 1   TYR C CD2  1 
ATOM   15  C  CE1  . TYR A 1 2  ? 8.54242  1.61894  5.74867  1.000 12.70146 ? 1   TYR C CE1  1 
ATOM   16  C  CE2  . TYR A 1 2  ? 9.64559  1.10289  7.81705  1.000 10.99985 ? 1   TYR C CE2  1 
ATOM   17  C  CZ   . TYR A 1 2  ? 9.57827  1.02004  6.43599  1.000 12.23368 ? 1   TYR C CZ   1 
ATOM   18  O  OH   . TYR A 1 2  ? 10.54072 0.33662  5.73104  1.000 17.55801 ? 1   TYR C OH   1 
ATOM   19  H  H    . TYR A 1 2  ? 7.47842  5.19916  6.70446  1.000 12.03288 ? 1   TYR C H    1 
ATOM   20  H  HA   . TYR A 1 2  ? 6.26451  5.18668  9.10465  1.000 12.43675 ? 1   TYR C HA   1 
ATOM   21  H  HB2  . TYR A 1 2  ? 6.55145  2.92025  9.49505  1.000 12.18814 ? 1   TYR C HB2  1 
ATOM   22  H  HB3  . TYR A 1 2  ? 5.70688  3.05416  8.15557  1.000 12.18814 ? 1   TYR C HB3  1 
ATOM   23  H  HD1  . TYR A 1 2  ? 6.88051  2.71599  5.97926  1.000 13.39445 ? 1   TYR C HD1  1 
ATOM   24  H  HD2  . TYR A 1 2  ? 8.71808  1.87629  9.43461  1.000 13.80972 ? 1   TYR C HD2  1 
ATOM   25  H  HE1  . TYR A 1 2  ? 8.49750  1.55707  4.82182  1.000 15.24175 ? 1   TYR C HE1  1 
ATOM   26  H  HE2  . TYR A 1 2  ? 10.33981 0.69011  8.27810  1.000 13.19982 ? 1   TYR C HE2  1 
ATOM   27  H  HH   . TYR A 1 2  ? 11.14513 0.07304  6.25144  1.000 21.06961 ? 1   TYR C HH   1 
ATOM   28  N  N    . CYS A 1 3  ? 8.49240  4.97357  10.33678 1.000 10.98937 ? 2   CYS C N    1 
ATOM   29  C  CA   . CYS A 1 3  ? 9.82049  5.02892  10.92940 1.000 10.63858 ? 2   CYS C CA   1 
ATOM   30  C  C    . CYS A 1 3  ? 10.41622 3.62548  10.95695 1.000 10.05765 ? 2   CYS C C    1 
ATOM   31  O  O    . CYS A 1 3  ? 9.83008  2.71071  11.54245 1.000 10.98411 ? 2   CYS C O    1 
ATOM   32  C  CB   . CYS A 1 3  ? 9.73919  5.57299  12.35206 1.000 11.26898 ? 2   CYS C CB   1 
ATOM   33  S  SG   . CYS A 1 3  ? 11.35657 5.67451  13.13190 1.000 11.00145 ? 2   CYS C SG   1 
ATOM   34  H  H    . CYS A 1 3  ? 7.85203  4.96030  10.91067 1.000 13.18724 ? 2   CYS C H    1 
ATOM   35  H  HA   . CYS A 1 3  ? 10.38553 5.61082  10.39739 1.000 12.76630 ? 2   CYS C HA   1 
ATOM   36  H  HB2  . CYS A 1 3  ? 9.35664  6.46410  12.33036 1.000 13.52277 ? 2   CYS C HB2  1 
ATOM   37  H  HB3  . CYS A 1 3  ? 9.18163  4.98550  12.88582 1.000 13.52277 ? 2   CYS C HB3  1 
ATOM   38  N  N    . SER A 1 4  ? 11.58967 3.45444  10.34825 1.000 10.80195 ? 3   SER C N    1 
ATOM   39  C  CA   . SER A 1 4  ? 12.22498 2.14580  10.36371 1.000 9.43395  ? 3   SER C CA   1 
ATOM   40  C  C    . SER A 1 4  ? 12.66746 1.73732  11.75796 1.000 13.07772 ? 3   SER C C    1 
ATOM   41  O  O    . SER A 1 4  ? 12.80406 0.54007  12.01706 1.000 11.77703 ? 3   SER C O    1 
ATOM   42  C  CB   . SER A 1 4  ? 13.41092 2.11054  9.40003  1.000 11.90393 ? 3   SER C CB   1 
ATOM   43  O  OG   . SER A 1 4  ? 14.40256 3.03527  9.79925  1.000 15.34058 ? 3   SER C OG   1 
ATOM   44  H  H    . SER A 1 4  ? 12.02542 4.06692  9.93042  1.000 12.96234 ? 3   SER C H    1 
ATOM   45  H  HA   . SER A 1 4  ? 11.58212 1.48960  10.05222 1.000 11.32074 ? 3   SER C HA   1 
ATOM   46  H  HB2  . SER A 1 4  ? 13.79171 1.21841  9.39866  1.000 14.28471 ? 3   SER C HB2  1 
ATOM   47  H  HB3  . SER A 1 4  ? 13.10270 2.34107  8.50966  1.000 14.28471 ? 3   SER C HB3  1 
ATOM   48  H  HG   . SER A 1 4  ? 15.05145 3.00855  9.26649  1.000 18.40869 ? 3   SER C HG   1 
ATOM   49  N  N    . ASP A 1 5  ? 12.87046 2.69575  12.67014 1.000 10.58216 ? 4   ASP C N    1 
ATOM   50  C  CA   . ASP A 1 5  ? 13.38702 2.35358  13.99095 1.000 9.18780  ? 4   ASP C CA   1 
ATOM   51  C  C    . ASP A 1 5  ? 12.30297 1.86282  14.93598 1.000 9.22198  ? 4   ASP C C    1 
ATOM   52  O  O    . ASP A 1 5  ? 12.58111 1.01024  15.78510 1.000 13.00303 ? 4   ASP C O    1 
ATOM   53  C  CB   . ASP A 1 5  ? 14.09266 3.55136  14.63297 1.000 14.32331 ? 4   ASP C CB   1 
ATOM   54  C  CG   . ASP A 1 5  ? 15.58294 3.58856  14.33924 1.000 18.04317 ? 4   ASP C CG   1 
ATOM   55  O  OD1  . ASP A 1 5  ? 16.05059 2.80695  13.48661 1.000 18.93111 ? 4   ASP C OD1  1 
ATOM   56  O  OD2  . ASP A 1 5  ? 16.29262 4.40570  14.96849 1.000 16.44141 ? 4   ASP C OD2  1 
ATOM   57  H  H    . ASP A 1 5  ? 12.71889 3.53340  12.54778 1.000 12.69859 ? 4   ASP C H    1 
ATOM   58  H  HA   . ASP A 1 5  ? 14.03696 1.64413  13.86782 1.000 11.02536 ? 4   ASP C HA   1 
ATOM   59  H  HB2  . ASP A 1 5  ? 13.69982 4.36946  14.29050 1.000 17.18797 ? 4   ASP C HB2  1 
ATOM   60  H  HB3  . ASP A 1 5  ? 13.97852 3.50597  15.59516 1.000 17.18797 ? 4   ASP C HB3  1 
ATOM   61  N  N    . CYS A 1 6  ? 11.08554 2.39912  14.84007 1.000 10.36245 ? 5   CYS C N    1 
ATOM   62  C  CA   . CYS A 1 6  ? 10.03087 2.02514  15.77375 1.000 12.50305 ? 5   CYS C CA   1 
ATOM   63  C  C    . CYS A 1 6  ? 8.70265  1.65096  15.12981 1.000 12.80215 ? 5   CYS C C    1 
ATOM   64  O  O    . CYS A 1 6  ? 7.84945  1.08670  15.82025 1.000 10.89531 ? 5   CYS C O    1 
ATOM   65  C  CB   . CYS A 1 6  ? 9.78738  3.14390  16.80833 1.000 16.14565 ? 5   CYS C CB   1 
ATOM   66  S  SG   . CYS A 1 6  ? 8.68863  4.50144  16.28382 1.000 13.82036 ? 5   CYS C SG   1 
ATOM   67  H  H    . CYS A 1 6  ? 10.85081 2.97621  14.24722 1.000 12.43494 ? 5   CYS C H    1 
ATOM   68  H  HA   . CYS A 1 6  ? 10.33778 1.24210  16.25704 1.000 15.00366 ? 5   CYS C HA   1 
ATOM   69  H  HB2  . CYS A 1 6  ? 9.39040  2.74401  17.59789 1.000 19.37479 ? 5   CYS C HB2  1 
ATOM   70  H  HB3  . CYS A 1 6  ? 10.64404 3.54006  17.03211 1.000 19.37479 ? 5   CYS C HB3  1 
ATOM   71  N  N    . GLY A 1 7  ? 8.49425  1.94410  13.85464 1.000 9.25604  ? 6   GLY C N    1 
ATOM   72  C  CA   . GLY A 1 7  ? 7.25667  1.60064  13.18636 1.000 11.42727 ? 6   GLY C CA   1 
ATOM   73  C  C    . GLY A 1 7  ? 6.18312  2.67153  13.19942 1.000 16.04646 ? 6   GLY C C    1 
ATOM   74  O  O    . GLY A 1 7  ? 5.12245  2.47007  12.59097 1.000 15.11034 ? 6   GLY C O    1 
ATOM   75  H  H    . GLY A 1 7  ? 9.06356  2.34683  13.35137 1.000 11.10725 ? 6   GLY C H    1 
ATOM   76  H  HA2  . GLY A 1 7  ? 7.45468  1.39667  12.25895 1.000 13.71273 ? 6   GLY C HA2  1 
ATOM   77  H  HA3  . GLY A 1 7  ? 6.88692  0.81100  13.61139 1.000 13.71273 ? 6   GLY C HA3  1 
ATOM   78  N  N    . ALA A 1 8  ? 6.42188  3.79968  13.85929 1.000 10.83662 ? 7   ALA C N    1 
ATOM   79  C  CA   . ALA A 1 8  ? 5.43911  4.86981  13.89369 1.000 12.01143 ? 7   ALA C CA   1 
ATOM   80  C  C    . ALA A 1 8  ? 5.12075  5.35711  12.48658 1.000 11.99051 ? 7   ALA C C    1 
ATOM   81  O  O    . ALA A 1 8  ? 5.97212  5.35740  11.58971 1.000 12.73016 ? 7   ALA C O    1 
ATOM   82  C  CB   . ALA A 1 8  ? 5.98050  6.04084  14.71234 1.000 14.68207 ? 7   ALA C CB   1 
ATOM   83  H  H    . ALA A 1 8  ? 7.14444  3.96852  14.29403 1.000 13.00395 ? 7   ALA C H    1 
ATOM   84  H  HA   . ALA A 1 8  ? 4.62237  4.54097  14.30076 1.000 14.41371 ? 7   ALA C HA   1 
ATOM   85  H  HB1  . ALA A 1 8  ? 5.31835  6.74955  14.72588 1.000 17.61849 ? 7   ALA C HB1  1 
ATOM   86  H  HB2  . ALA A 1 8  ? 6.15956  5.73814  15.61634 1.000 17.61849 ? 7   ALA C HB2  1 
ATOM   87  H  HB3  . ALA A 1 8  ? 6.79928  6.36093  14.30242 1.000 17.61849 ? 7   ALA C HB3  1 
ATOM   88  N  N    . ASP A 1 9  ? 3.88427  5.79923  12.30300 1.000 11.90706 ? 8   ASP C N    1 
ATOM   89  C  CA   . ASP A 1 9  ? 3.48482  6.38218  11.03582 1.000 15.70835 ? 8   ASP C CA   1 
ATOM   90  C  C    . ASP A 1 9  ? 4.27415  7.66516  10.75261 1.000 11.13447 ? 8   ASP C C    1 
ATOM   91  O  O    . ASP A 1 9  ? 4.53828  8.44875  11.65949 1.000 12.22872 ? 8   ASP C O    1 
ATOM   92  C  CB   . ASP A 1 9  ? 1.98851  6.70387  11.02089 1.000 16.64547 ? 8   ASP C CB   1 
ATOM   93  C  CG   . ASP A 1 9  ? 1.53230  7.22048  9.66375  1.000 24.64990 ? 8   ASP C CG   1 
ATOM   94  O  OD1  . ASP A 1 9  ? 1.35010  6.39039  8.74425  1.000 26.58241 ? 8   ASP C OD1  1 
ATOM   95  O  OD2  . ASP A 1 9  ? 1.39889  8.45368  9.49835  1.000 19.20777 ? 8   ASP C OD2  1 
ATOM   96  H  H    . ASP A 1 9  ? 3.26195  5.77203  12.89593 1.000 14.28847 ? 8   ASP C H    1 
ATOM   97  H  HA   . ASP A 1 9  ? 3.66398  5.73642  10.33454 1.000 18.85003 ? 8   ASP C HA   1 
ATOM   98  H  HB2  . ASP A 1 9  ? 1.48673  5.89887  11.22358 1.000 19.97457 ? 8   ASP C HB2  1 
ATOM   99  H  HB3  . ASP A 1 9  ? 1.80203  7.38682  11.68400 1.000 19.97457 ? 8   ASP C HB3  1 
HETATM 100 N  N    . AIB A 1 10 ? 4.60855  7.87813  9.47998  1.000 10.04249 ? 9   AIB C N    1 
HETATM 101 C  CA   . AIB A 1 10 ? 5.39064  9.04437  9.04709  1.000 11.69093 ? 9   AIB C CA   1 
HETATM 102 C  C    . AIB A 1 10 ? 4.79952  10.39052 9.49427  1.000 13.65911 ? 9   AIB C C    1 
HETATM 103 O  O    . AIB A 1 10 ? 5.51077  11.38089 9.58595  1.000 11.39667 ? 9   AIB C O    1 
HETATM 104 C  CB1  . AIB A 1 10 ? 5.48979  9.09862  7.50785  1.000 12.64403 ? 9   AIB C CB1  1 
HETATM 105 C  CB2  . AIB A 1 10 ? 6.80118  8.88429  9.62241  1.000 12.60723 ? 9   AIB C CB2  1 
HETATM 106 H  H    . AIB A 1 10 ? 4.39210  7.35405  8.83338  1.000 12.05098 ? 9   AIB C H    1 
HETATM 107 H  HB11 . AIB A 1 10 ? 5.90141  9.92175  7.20139  1.000 15.17284 ? 9   AIB C HB11 1 
HETATM 108 H  HB12 . AIB A 1 10 ? 6.02038  8.36762  7.15428  1.000 15.17284 ? 9   AIB C HB12 1 
HETATM 109 H  HB13 . AIB A 1 10 ? 4.61715  9.04456  7.08775  1.000 15.17284 ? 9   AIB C HB13 1 
HETATM 110 H  HB21 . AIB A 1 10 ? 7.39887  9.57693  9.30003  1.000 15.12868 ? 9   AIB C HB21 1 
HETATM 111 H  HB22 . AIB A 1 10 ? 6.79923  8.93353  10.59116 1.000 15.12868 ? 9   AIB C HB22 1 
HETATM 112 H  HB23 . AIB A 1 10 ? 7.19148  8.03051  9.37822  1.000 15.12868 ? 9   AIB C HB23 1 
ATOM   113 N  N    . SER A 1 11 ? 3.50406  10.43113 9.77806  1.000 11.08271 ? 10  SER C N    1 
ATOM   114 C  CA   . SER A 1 11 ? 2.86149  11.67074 10.18855 1.000 12.51086 ? 10  SER C CA   1 
ATOM   115 C  C    . SER A 1 11 ? 3.27767  12.09287 11.59795 1.000 13.94861 ? 10  SER C C    1 
ATOM   116 O  O    . SER A 1 11 ? 2.89350  13.16973 12.07331 1.000 15.53543 ? 10  SER C O    1 
ATOM   117 C  CB   . SER A 1 11 ? 1.35512  11.49071 10.15894 1.000 12.97089 ? 10  SER C CB   1 
ATOM   118 O  OG   . SER A 1 11 ? 0.97578  10.52185 11.12214 1.000 15.96766 ? 10  SER C OG   1 
ATOM   119 H  H    . SER A 1 11 ? 2.97553  9.75376  9.74036  1.000 13.29925 ? 10  SER C H    1 
ATOM   120 H  HA   . SER A 1 11 ? 3.12618  12.37438 9.57559  1.000 15.01304 ? 10  SER C HA   1 
ATOM   121 H  HB2  . SER A 1 11 ? 0.92650  12.33560 10.36718 1.000 15.56507 ? 10  SER C HB2  1 
ATOM   122 H  HB3  . SER A 1 11 ? 1.08484  11.19002 9.27722  1.000 15.56507 ? 10  SER C HB3  1 
ATOM   123 H  HG   . SER A 1 11 ? 0.13989  10.43967 11.13319 1.000 19.16119 ? 10  SER C HG   1 
ATOM   124 N  N    . GLN A 1 12 ? 4.04826  11.24419 12.27102 1.000 12.31959 ? 11  GLN C N    1 
ATOM   125 C  CA   . GLN A 1 12 ? 4.49765  11.52157 13.62699 1.000 12.93926 ? 11  GLN C CA   1 
ATOM   126 C  C    . GLN A 1 12 ? 5.86970  12.18434 13.67368 1.000 15.56197 ? 11  GLN C C    1 
ATOM   127 O  O    . GLN A 1 12 ? 6.45502  12.29841 14.75492 1.000 14.63415 ? 11  GLN C O    1 
ATOM   128 C  CB   . GLN A 1 12 ? 4.49000  10.23700 14.46200 1.000 18.96858 ? 11  GLN C CB   1 
ATOM   129 C  CG   . GLN A 1 12 ? 3.08500  9.64200  14.65100 1.000 18.67587 ? 11  GLN C CG   1 
ATOM   130 C  CD   . GLN A 1 12 ? 3.09200  8.33300  15.42800 1.000 41.89990 ? 11  GLN C CD   1 
ATOM   131 O  OE1  . GLN A 1 12 ? 2.81800  7.26800  14.87000 1.000 51.21806 ? 11  GLN C OE1  1 
ATOM   132 N  NE2  . GLN A 1 12 ? 3.41100  8.40700  16.72600 1.000 37.54136 ? 11  GLN C NE2  1 
ATOM   133 H  H    . GLN A 1 12 ? 4.32477  10.49010 11.96560 1.000 14.78351 ? 11  GLN C H    1 
ATOM   134 H  HA   . GLN A 1 12 ? 3.86898  12.13505 14.03833 1.000 15.52711 ? 11  GLN C HA   1 
ATOM   135 H  HB2  . GLN A 1 12 ? 5.03852  9.57101  14.01874 1.000 22.76230 ? 11  GLN C HB2  1 
ATOM   136 H  HB3  . GLN A 1 12 ? 4.85192  10.43102 15.34078 1.000 22.76230 ? 11  GLN C HB3  1 
ATOM   137 H  HG2  . GLN A 1 12 ? 2.53718  10.27650 15.13905 1.000 22.41104 ? 11  GLN C HG2  1 
ATOM   138 H  HG3  . GLN A 1 12 ? 2.69561  9.47014  13.77938 1.000 22.41104 ? 11  GLN C HG3  1 
ATOM   139 H  HE21 . GLN A 1 12 ? 3.59696  9.16821  17.08037 1.000 45.04964 ? 11  GLN C HE21 1 
ATOM   140 H  HE22 . GLN A 1 12 ? 3.42854  7.69352  17.20584 1.000 45.04964 ? 11  GLN C HE22 1 
ATOM   141 N  N    . VAL A 1 13 ? 6.38425  12.64430 12.54495 1.000 10.37225 ? 12  VAL C N    1 
ATOM   142 C  CA   . VAL A 1 13 ? 7.69994  13.26462 12.49234 1.000 9.24248  ? 12  VAL C CA   1 
ATOM   143 C  C    . VAL A 1 13 ? 7.52190  14.77039 12.52668 1.000 10.91148 ? 12  VAL C C    1 
ATOM   144 O  O    . VAL A 1 13 ? 6.64802  15.31495 11.84196 1.000 11.00417 ? 12  VAL C O    1 
ATOM   145 C  CB   . VAL A 1 13 ? 8.48721  12.80909 11.25009 1.000 9.47193  ? 12  VAL C CB   1 
ATOM   146 C  CG1  A VAL A 1 13 ? 9.72922  13.66400 11.05493 0.894 9.27023  ? 12  VAL C CG1  1 
ATOM   147 C  CG1  B VAL A 1 13 ? 7.97002  13.49307 9.99372  0.106 8.48971  ? 12  VAL C CG1  1 
ATOM   148 C  CG2  A VAL A 1 13 ? 8.88319  11.34519 11.39114 0.894 15.68097 ? 12  VAL C CG2  1 
ATOM   149 H  H    . VAL A 1 13 ? 5.98496  12.60842 11.78411 1.000 12.44670 ? 12  VAL C H    1 
ATOM   150 H  HA   . VAL A 1 13 ? 8.21178  13.00644 13.27481 1.000 11.09098 ? 12  VAL C HA   1 
ATOM   151 H  HB   A VAL A 1 13 ? 7.92161  12.91068 10.46864 0.894 11.36632 ? 12  VAL C HB   1 
ATOM   152 H  HB   B VAL A 1 13 ? 9.41746  13.06033 11.36143 0.106 11.36632 ? 12  VAL C HB   1 
ATOM   153 H  HG11 A VAL A 1 13 ? 10.32345 13.21970 10.43012 0.894 11.12427 ? 12  VAL C HG11 1 
ATOM   154 H  HG11 B VAL A 1 13 ? 8.56876  13.29458 9.25684  0.106 10.18765 ? 12  VAL C HG11 1 
ATOM   155 H  HG12 A VAL A 1 13 ? 9.46543  14.52849 10.70284 0.894 11.12427 ? 12  VAL C HG12 1 
ATOM   156 H  HG12 B VAL A 1 13 ? 7.08064  13.16006 9.79619  0.106 10.18765 ? 12  VAL C HG12 1 
ATOM   157 H  HG13 A VAL A 1 13 ? 10.17274 13.77653 11.91023 0.894 11.12427 ? 12  VAL C HG13 1 
ATOM   158 H  HG13 B VAL A 1 13 ? 7.93852  14.45058 10.14563 0.106 10.18765 ? 12  VAL C HG13 1 
ATOM   159 H  HG21 A VAL A 1 13 ? 8.90370  10.93739 10.51126 0.894 18.81717 ? 12  VAL C HG21 1 
ATOM   160 H  HG22 A VAL A 1 13 ? 9.76120  11.29354 11.80020 0.894 18.81717 ? 12  VAL C HG22 1 
ATOM   161 H  HG23 A VAL A 1 13 ? 8.23099  10.89402 11.94970 0.894 18.81717 ? 12  VAL C HG23 1 
ATOM   162 N  N    . ARG A 1 14 ? 8.32787  15.44028 13.34897 1.000 9.92664  ? 13  ARG C N    1 
ATOM   163 C  CA   . ARG A 1 14 ? 8.34778  16.89501 13.41043 1.000 10.81484 ? 13  ARG C CA   1 
ATOM   164 C  C    . ARG A 1 14 ? 9.74707  17.35160 13.79756 1.000 9.94143  ? 13  ARG C C    1 
ATOM   165 O  O    . ARG A 1 14 ? 10.43647 16.67722 14.56294 1.000 9.86789  ? 13  ARG C O    1 
ATOM   166 C  CB   A ARG A 1 14 ? 7.41848  17.48052 14.48301 1.000 13.67010 ? 13  ARG C CB   1 
ATOM   167 C  CG   A ARG A 1 14 ? 5.94713  17.27717 14.29273 1.000 13.97478 ? 13  ARG C CG   1 
ATOM   168 C  CD   A ARG A 1 14 ? 5.36375  18.18047 13.21736 1.000 17.80567 ? 13  ARG C CD   1 
ATOM   169 N  NE   A ARG A 1 14 ? 3.91494  18.01693 13.13189 1.000 21.29470 ? 13  ARG C NE   1 
ATOM   170 C  CZ   A ARG A 1 14 ? 3.30564  16.90952 12.71551 1.000 35.56902 ? 13  ARG C CZ   1 
ATOM   171 N  NH1  A ARG A 1 14 ? 3.98878  15.84171 12.31649 1.000 23.78283 ? 13  ARG C NH1  1 
ATOM   172 N  NH2  A ARG A 1 14 ? 1.97752  16.86575 12.70229 1.000 49.66113 ? 13  ARG C NH2  1 
ATOM   173 H  H    . ARG A 1 14 ? 8.88160  15.06582 13.89004 1.000 11.91197 ? 13  ARG C H    1 
ATOM   174 H  HA   . ARG A 1 14 ? 8.08345  17.21280 12.53291 1.000 12.97781 ? 13  ARG C HA   1 
ATOM   175 H  HB2  A ARG A 1 14 ? 7.65146  17.07647 15.33352 1.000 16.40411 ? 13  ARG C HB2  1 
ATOM   176 H  HB3  A ARG A 1 14 ? 7.56867  18.43817 14.51845 1.000 16.40411 ? 13  ARG C HB3  1 
ATOM   177 H  HG2  A ARG A 1 14 ? 5.78581  16.35712 14.03125 1.000 16.76974 ? 13  ARG C HG2  1 
ATOM   178 H  HG3  A ARG A 1 14 ? 5.49036  17.47010 15.12642 1.000 16.76974 ? 13  ARG C HG3  1 
ATOM   179 H  HD2  A ARG A 1 14 ? 5.55696  19.10636 13.43252 1.000 21.36681 ? 13  ARG C HD2  1 
ATOM   180 H  HD3  A ARG A 1 14 ? 5.75068  17.95193 12.35773 1.000 21.36681 ? 13  ARG C HD3  1 
ATOM   181 H  HE   A ARG A 1 14 ? 3.42208  18.68146 13.36661 1.000 25.55364 ? 13  ARG C HE   1 
ATOM   182 H  HH11 A ARG A 1 14 ? 4.84867  15.85428 12.32287 1.000 28.53939 ? 13  ARG C HH11 1 
ATOM   183 H  HH12 A ARG A 1 14 ? 3.57097  15.13813 12.05188 1.000 28.53939 ? 13  ARG C HH12 1 
ATOM   184 H  HH21 A ARG A 1 14 ? 1.52221  17.54797 12.96087 1.000 59.59335 ? 13  ARG C HH21 1 
ATOM   185 H  HH22 A ARG A 1 14 ? 1.57335  16.15520 12.43516 1.000 59.59335 ? 13  ARG C HH22 1 
ATOM   186 N  N    . GLY A 1 15 ? 10.13985 18.52254 13.30436 1.000 9.49646  ? 14  GLY C N    1 
ATOM   187 C  CA   . GLY A 1 15 ? 11.38598 19.12793 13.73568 1.000 11.25035 ? 14  GLY C CA   1 
ATOM   188 C  C    . GLY A 1 15 ? 12.62448 18.34204 13.39581 1.000 10.40858 ? 14  GLY C C    1 
ATOM   189 O  O    . GLY A 1 15 ? 13.67929 18.58188 13.98850 1.000 9.72952  ? 14  GLY C O    1 
ATOM   190 H  H    . GLY A 1 15 ? 9.70314  18.98124 12.72257 1.000 11.39575 ? 14  GLY C H    1 
ATOM   191 H  HA2  . GLY A 1 15 ? 11.46701 20.00091 13.32068 1.000 13.50042 ? 14  GLY C HA2  1 
ATOM   192 H  HA3  . GLY A 1 15 ? 11.36081 19.23739 14.69916 1.000 13.50042 ? 14  GLY C HA3  1 
ATOM   193 N  N    . GLY A 1 16 ? 12.53034 17.42004 12.43807 1.000 9.87950  ? 15  GLY C N    1 
ATOM   194 C  CA   . GLY A 1 16 ? 13.65361 16.61431 12.01203 1.000 9.77248  ? 15  GLY C CA   1 
ATOM   195 C  C    . GLY A 1 16 ? 13.79166 15.28315 12.71570 1.000 9.20182  ? 15  GLY C C    1 
ATOM   196 O  O    . GLY A 1 16 ? 14.80465 14.59795 12.51439 1.000 9.60879  ? 15  GLY C O    1 
ATOM   197 H  H    . GLY A 1 16 ? 11.80384 17.24340 12.01310 1.000 11.85540 ? 15  GLY C H    1 
ATOM   198 H  HA2  . GLY A 1 16 ? 13.56555 16.43802 11.06226 1.000 11.72697 ? 15  GLY C HA2  1 
ATOM   199 H  HA3  . GLY A 1 16 ? 14.46990 17.11521 12.16590 1.000 11.72697 ? 15  GLY C HA3  1 
ATOM   200 N  N    . TYR A 1 17 ? 12.81983 14.90091 13.54573 1.000 9.03764  ? 16  TYR C N    1 
ATOM   201 C  CA   . TYR A 1 17 ? 12.90399 13.67432 14.32328 1.000 8.86185  ? 16  TYR C CA   1 
ATOM   202 C  C    . TYR A 1 17 ? 11.54967 12.98314 14.38103 1.000 9.78323  ? 16  TYR C C    1 
ATOM   203 O  O    . TYR A 1 17 ? 10.49702 13.62675 14.32891 1.000 8.78682  ? 16  TYR C O    1 
ATOM   204 C  CB   . TYR A 1 17 ? 13.33330 13.94656 15.77480 1.000 9.84686  ? 16  TYR C CB   1 
ATOM   205 C  CG   . TYR A 1 17 ? 14.65702 14.64913 15.87126 1.000 9.68699  ? 16  TYR C CG   1 
ATOM   206 C  CD1  . TYR A 1 17 ? 15.84158 13.93333 15.88492 1.000 11.88545 ? 16  TYR C CD1  1 
ATOM   207 C  CD2  . TYR A 1 17 ? 14.72342 16.03339 15.91967 1.000 10.42261 ? 16  TYR C CD2  1 
ATOM   208 C  CE1  . TYR A 1 17 ? 17.05205 14.57525 15.94941 1.000 12.66104 ? 16  TYR C CE1  1 
ATOM   209 C  CE2  . TYR A 1 17 ? 15.93069 16.68149 15.98968 1.000 13.95952 ? 16  TYR C CE2  1 
ATOM   210 C  CZ   . TYR A 1 17 ? 17.09124 15.94638 16.00204 1.000 11.58225 ? 16  TYR C CZ   1 
ATOM   211 O  OH   . TYR A 1 17 ? 18.29151 16.60625 16.06797 1.000 12.92846 ? 16  TYR C OH   1 
ATOM   212 H  H    . TYR A 1 17 ? 12.09410 15.34408 13.67425 1.000 10.84517 ? 16  TYR C H    1 
ATOM   213 H  HA   . TYR A 1 17 ? 13.54397 13.09281 13.88379 1.000 10.63422 ? 16  TYR C HA   1 
ATOM   214 H  HB2  . TYR A 1 17 ? 12.66540 14.50597 16.20126 1.000 11.81624 ? 16  TYR C HB2  1 
ATOM   215 H  HB3  . TYR A 1 17 ? 13.40764 13.10149 16.24515 1.000 11.81624 ? 16  TYR C HB3  1 
ATOM   216 H  HD1  . TYR A 1 17 ? 15.81644 13.00433 15.84990 1.000 14.26253 ? 16  TYR C HD1  1 
ATOM   217 H  HD2  . TYR A 1 17 ? 13.93738 16.53019 15.90444 1.000 12.50714 ? 16  TYR C HD2  1 
ATOM   218 H  HE1  . TYR A 1 17 ? 17.84184 14.08426 15.95742 1.000 15.19325 ? 16  TYR C HE1  1 
ATOM   219 H  HE2  . TYR A 1 17 ? 15.96310 17.61012 16.02843 1.000 16.75143 ? 16  TYR C HE2  1 
ATOM   220 H  HH   . TYR A 1 17 ? 18.92387 16.06370 15.96137 1.000 15.51415 ? 16  TYR C HH   1 
ATOM   221 N  N    . CYS A 1 18 ? 11.59502 11.65750 14.51665 1.000 8.40790  ? 17  CYS C N    1 
ATOM   222 C  CA   . CYS A 1 18 ? 10.41447 10.91127 14.91777 1.000 8.88455  ? 17  CYS C CA   1 
ATOM   223 C  C    . CYS A 1 18 ? 10.05971 11.29102 16.35020 1.000 10.02347 ? 17  CYS C C    1 
ATOM   224 O  O    . CYS A 1 18 ? 10.88979 11.14838 17.25760 1.000 11.01728 ? 17  CYS C O    1 
ATOM   225 C  CB   . CYS A 1 18 ? 10.68998 9.41732  14.84792 1.000 7.37504  ? 17  CYS C CB   1 
ATOM   226 S  SG   . CYS A 1 18 ? 9.35702  8.46016  15.57892 1.000 9.28865  ? 17  CYS C SG   1 
ATOM   227 H  H    . CYS A 1 18 ? 12.29401 11.17486 14.38226 1.000 10.08947 ? 17  CYS C H    1 
ATOM   228 H  HA   . CYS A 1 18 ? 9.67711  11.12170 14.32370 1.000 10.66146 ? 17  CYS C HA   1 
ATOM   229 H  HB2  . CYS A 1 18 ? 10.78171 9.15242  13.91931 1.000 8.85005  ? 17  CYS C HB2  1 
ATOM   230 H  HB3  . CYS A 1 18 ? 11.50745 9.22022  15.33144 1.000 8.85005  ? 17  CYS C HB3  1 
ATOM   231 N  N    . THR A 1 19 ? 8.82792  11.76399 16.56204 1.000 9.95784  ? 18  THR C N    1 
ATOM   232 C  CA   . THR A 1 19 ? 8.44739  12.22372 17.89359 1.000 8.89509  ? 18  THR C CA   1 
ATOM   233 C  C    . THR A 1 19 ? 8.21521  11.08108 18.87077 1.000 9.60858  ? 18  THR C C    1 
ATOM   234 O  O    . THR A 1 19 ? 8.04233  11.34442 20.06692 1.000 10.41127 ? 18  THR C O    1 
ATOM   235 C  CB   . THR A 1 19 ? 7.21950  13.14713 17.85141 1.000 7.99885  ? 18  THR C CB   1 
ATOM   236 O  OG1  . THR A 1 19 ? 6.07660  12.42515 17.38011 1.000 11.34664 ? 18  THR C OG1  1 
ATOM   237 C  CG2  . THR A 1 19 ? 7.49392  14.35688 16.96256 1.000 9.20139  ? 18  THR C CG2  1 
ATOM   238 H  H    . THR A 1 19 ? 8.21232  11.82618 15.96475 1.000 11.94940 ? 18  THR C H    1 
ATOM   239 H  HA   . THR A 1 19 ? 9.17835  12.76307 18.23374 1.000 10.67410 ? 18  THR C HA   1 
ATOM   240 H  HB   . THR A 1 19 ? 7.02543  13.47298 18.74419 1.000 9.59862  ? 18  THR C HB   1 
ATOM   241 H  HG1  . THR A 1 19 ? 6.21943  12.13556 16.60465 1.000 13.61597 ? 18  THR C HG1  1 
ATOM   242 H  HG21 . THR A 1 19 ? 6.73144  14.95638 16.97350 1.000 11.04167 ? 18  THR C HG21 1 
ATOM   243 H  HG22 . THR A 1 19 ? 8.27456  14.83453 17.28406 1.000 11.04167 ? 18  THR C HG22 1 
ATOM   244 H  HG23 . THR A 1 19 ? 7.65474  14.06872 16.05042 1.000 11.04167 ? 18  THR C HG23 1 
ATOM   245 N  N    . ASN A 1 20 ? 8.22573  9.83014  18.40988 1.000 9.22728  ? 19  ASN C N    1 
ATOM   246 C  CA   . ASN A 1 20 ? 8.11254  8.70904  19.33709 1.000 10.98652 ? 19  ASN C CA   1 
ATOM   247 C  C    . ASN A 1 20 ? 9.47538  8.26396  19.87257 1.000 13.90138 ? 19  ASN C C    1 
ATOM   248 O  O    . ASN A 1 20 ? 9.71219  8.31100  21.08232 1.000 13.87343 ? 19  ASN C O    1 
ATOM   249 C  CB   . ASN A 1 20 ? 7.37699  7.54194  18.67721 1.000 13.50022 ? 19  ASN C CB   1 
ATOM   250 C  CG   . ASN A 1 20 ? 7.14306  6.39946  19.63460 1.000 13.35823 ? 19  ASN C CG   1 
ATOM   251 O  OD1  . ASN A 1 20 ? 6.64902  6.59430  20.74809 1.000 17.05368 ? 19  ASN C OD1  1 
ATOM   252 N  ND2  . ASN A 1 20 ? 7.51658  5.20146  19.21832 1.000 13.70321 ? 19  ASN C ND2  1 
ATOM   253 H  H    . ASN A 1 20 ? 8.29599  9.61099  17.58125 1.000 11.07274 ? 19  ASN C H    1 
ATOM   254 H  HA   . ASN A 1 20 ? 7.58305  9.00070  20.09569 1.000 13.18383 ? 19  ASN C HA   1 
ATOM   255 H  HB2  . ASN A 1 20 ? 6.51442  7.84959  18.35750 1.000 16.20027 ? 19  ASN C HB2  1 
ATOM   256 H  HB3  . ASN A 1 20 ? 7.90690  7.21069  17.93533 1.000 16.20027 ? 19  ASN C HB3  1 
ATOM   257 H  HD21 . ASN A 1 20 ? 7.87066  5.10768  18.44023 1.000 16.44386 ? 19  ASN C HD21 1 
ATOM   258 H  HD22 . ASN A 1 20 ? 7.40547  4.51598  19.72564 1.000 16.44386 ? 19  ASN C HD22 1 
ATOM   259 N  N    . CYS A 1 21 ? 10.38425 7.83681  18.99170 1.000 8.72153  ? 20  CYS C N    1 
ATOM   260 C  CA   . CYS A 1 21 ? 11.63620 7.23851  19.43782 1.000 9.40992  ? 20  CYS C CA   1 
ATOM   261 C  C    . CYS A 1 21 ? 12.84154 8.16140  19.30357 1.000 10.31630 ? 20  CYS C C    1 
ATOM   262 O  O    . CYS A 1 21 ? 13.93711 7.79439  19.74789 1.000 11.64929 ? 20  CYS C O    1 
ATOM   263 C  CB   . CYS A 1 21 ? 11.90718 5.94291  18.67749 1.000 10.19087 ? 20  CYS C CB   1 
ATOM   264 S  SG   . CYS A 1 21 ? 12.54832 6.20108  17.03218 1.000 10.01714 ? 20  CYS C SG   1 
ATOM   265 H  H    . CYS A 1 21 ? 10.29555 7.88410  18.13759 1.000 10.46584 ? 20  CYS C H    1 
ATOM   266 H  HA   . CYS A 1 21 ? 11.54412 7.01931  20.37823 1.000 11.29190 ? 20  CYS C HA   1 
ATOM   267 H  HB2  . CYS A 1 21 ? 12.55878 5.42122  19.17162 1.000 12.22905 ? 20  CYS C HB2  1 
ATOM   268 H  HB3  . CYS A 1 21 ? 11.07687 5.44771  18.59831 1.000 12.22905 ? 20  CYS C HB3  1 
ATOM   269 N  N    . GLY A 1 22 ? 12.67196 9.33905  18.70859 1.000 10.51204 ? 21  GLY C N    1 
ATOM   270 C  CA   . GLY A 1 22 ? 13.75675 10.28510 18.57093 1.000 11.12971 ? 21  GLY C CA   1 
ATOM   271 C  C    . GLY A 1 22 ? 14.65482 10.05417 17.38112 1.000 8.43773  ? 21  GLY C C    1 
ATOM   272 O  O    . GLY A 1 22 ? 15.64962 10.77326 17.22463 1.000 11.44162 ? 21  GLY C O    1 
ATOM   273 H  H    . GLY A 1 22 ? 11.92709 9.61008  18.37496 1.000 12.61445 ? 21  GLY C H    1 
ATOM   274 H  HA2  . GLY A 1 22 ? 13.38269 11.17643 18.49029 1.000 13.35566 ? 21  GLY C HA2  1 
ATOM   275 H  HA3  . GLY A 1 22 ? 14.30692 10.24449 19.36877 1.000 13.35566 ? 21  GLY C HA3  1 
ATOM   276 N  N    . ALA A 1 23 ? 14.33441 9.09421  16.52881 1.000 9.42362  ? 22  ALA C N    1 
ATOM   277 C  CA   . ALA A 1 23 ? 15.16750 8.83843  15.36624 1.000 8.15486  ? 22  ALA C CA   1 
ATOM   278 C  C    . ALA A 1 23 ? 15.27502 10.08433 14.49808 1.000 8.48698  ? 22  ALA C C    1 
ATOM   279 O  O    . ALA A 1 23 ? 14.33791 10.88009 14.38470 1.000 10.57919 ? 22  ALA C O    1 
ATOM   280 C  CB   . ALA A 1 23 ? 14.59118 7.69504  14.54197 1.000 12.27169 ? 22  ALA C CB   1 
ATOM   281 H  H    . ALA A 1 23 ? 13.64739 8.58172  16.59931 1.000 11.30834 ? 22  ALA C H    1 
ATOM   282 H  HA   . ALA A 1 23 ? 16.05694 8.58896  15.66215 1.000 9.78583  ? 22  ALA C HA   1 
ATOM   283 H  HB1  . ALA A 1 23 ? 15.12923 7.57903  13.74326 1.000 14.72603 ? 22  ALA C HB1  1 
ATOM   284 H  HB2  . ALA A 1 23 ? 14.60786 6.88335  15.07281 1.000 14.72603 ? 22  ALA C HB2  1 
ATOM   285 H  HB3  . ALA A 1 23 ? 13.67789 7.91136  14.29702 1.000 14.72603 ? 22  ALA C HB3  1 
ATOM   286 N  N    . SER A 1 24 ? 16.43829 10.24825 13.88208 1.000 8.64033  ? 23  SER C N    1 
ATOM   287 C  CA   . SER A 1 24 ? 16.64215 11.29947 12.90362 1.000 9.21567  ? 23  SER C CA   1 
ATOM   288 C  C    . SER A 1 24 ? 15.70223 11.05857 11.72515 1.000 11.96629 ? 23  SER C C    1 
ATOM   289 O  O    . SER A 1 24 ? 15.31372 9.91290  11.45095 1.000 9.83495  ? 23  SER C O    1 
ATOM   290 C  CB   . SER A 1 24 ? 18.10025 11.31085 12.43866 1.000 10.36187 ? 23  SER C CB   1 
ATOM   291 O  OG   . SER A 1 24 ? 18.46182 10.04837 11.91628 1.000 12.44257 ? 23  SER C OG   1 
ATOM   292 H  H    . SER A 1 24 ? 17.13116 9.75690  14.01661 1.000 10.36839 ? 23  SER C H    1 
ATOM   293 H  HA   . SER A 1 24 ? 16.45690 12.17147 13.28598 1.000 11.05880 ? 23  SER C HA   1 
ATOM   294 H  HB2  . SER A 1 24 ? 18.20768 11.98286 11.74745 1.000 12.43424 ? 23  SER C HB2  1 
ATOM   295 H  HB3  . SER A 1 24 ? 18.67261 11.51745 13.19405 1.000 12.43424 ? 23  SER C HB3  1 
ATOM   296 H  HG   . SER A 1 24 ? 19.27751 10.04335 11.71571 1.000 14.93109 ? 23  SER C HG   1 
HETATM 297 N  N    . AIB A 1 25 ? 15.36038 12.14576 11.03657 1.000 10.73577 ? 24  AIB C N    1 
HETATM 298 C  CA   . AIB A 1 25 ? 14.40191 12.14898 9.92249  1.000 8.60893  ? 24  AIB C CA   1 
HETATM 299 C  C    . AIB A 1 25 ? 14.71950 11.08969 8.85435  1.000 12.54302 ? 24  AIB C C    1 
HETATM 300 O  O    . AIB A 1 25 ? 13.81452 10.52546 8.22782  1.000 11.78592 ? 24  AIB C O    1 
HETATM 301 C  CB1  . AIB A 1 25 ? 14.46153 13.49873 9.17084  1.000 12.15518 ? 24  AIB C CB1  1 
HETATM 302 C  CB2  . AIB A 1 25 ? 12.99531 11.95891 10.50831 1.000 12.14174 ? 24  AIB C CB2  1 
HETATM 303 H  H    . AIB A 1 25 ? 15.68005 12.92761 11.19819 1.000 12.88292 ? 24  AIB C H    1 
HETATM 304 H  HB11 . AIB A 1 25 ? 13.83745 13.52658 8.42879  1.000 14.58622 ? 24  AIB C HB11 1 
HETATM 305 H  HB12 . AIB A 1 25 ? 14.24514 14.24509 9.75137  1.000 14.58622 ? 24  AIB C HB12 1 
HETATM 306 H  HB13 . AIB A 1 25 ? 15.34376 13.67002 8.80584  1.000 14.58622 ? 24  AIB C HB13 1 
HETATM 307 H  HB21 . AIB A 1 25 ? 12.31648 11.96348 9.81544  1.000 14.57009 ? 24  AIB C HB21 1 
HETATM 308 H  HB22 . AIB A 1 25 ? 12.91705 11.11641 10.98262 1.000 14.57009 ? 24  AIB C HB22 1 
HETATM 309 H  HB23 . AIB A 1 25 ? 12.77153 12.66431 11.13540 1.000 14.57009 ? 24  AIB C HB23 1 
ATOM   310 N  N    . ASP A 1 26 ? 16.00446 10.82403 8.65026  1.000 12.22497 ? 25  ASP C N    1 
ATOM   311 C  CA   . ASP A 1 26 ? 16.44364 9.94854  7.57060  1.000 14.04741 ? 25  ASP C CA   1 
ATOM   312 C  C    . ASP A 1 26 ? 16.09530 8.48903  7.84079  1.000 11.71547 ? 25  ASP C C    1 
ATOM   313 O  O    . ASP A 1 26 ? 16.19813 7.64929  6.95066  1.000 11.53544 ? 25  ASP C O    1 
ATOM   314 C  CB   A ASP A 1 26 ? 17.93087 10.12906 7.28503  0.391 28.20433 ? 25  ASP C CB   1 
ATOM   315 C  CB   B ASP A 1 26 ? 17.95937 10.17558 7.37178  0.609 29.42633 ? 25  ASP C CB   1 
ATOM   316 C  CG   A ASP A 1 26 ? 18.77919 9.93498  8.50306  0.391 6.73454  ? 25  ASP C CG   1 
ATOM   317 C  CG   B ASP A 1 26 ? 18.72404 8.92486  6.96269  0.609 35.27530 ? 25  ASP C CG   1 
ATOM   318 O  OD1  A ASP A 1 26 ? 18.22779 9.54825  9.54530  0.391 13.29429 ? 25  ASP C OD1  1 
ATOM   319 O  OD1  B ASP A 1 26 ? 18.87767 8.00234  7.78938  0.609 18.58612 ? 25  ASP C OD1  1 
ATOM   320 O  OD2  A ASP A 1 26 ? 20.00154 10.17173 8.41779  0.391 35.19455 ? 25  ASP C OD2  1 
ATOM   321 O  OD2  B ASP A 1 26 ? 19.20757 8.87989  5.81176  0.609 29.11341 ? 25  ASP C OD2  1 
ATOM   322 H  H    A ASP A 1 26 ? 16.64646 11.14080 9.12681  0.391 14.66996 ? 25  ASP C H    1 
ATOM   323 H  H    B ASP A 1 26 ? 16.64646 11.14080 9.12681  0.609 14.66996 ? 25  ASP C H    1 
ATOM   324 H  HA   A ASP A 1 26 ? 15.97059 10.19844 6.76148  0.391 16.85689 ? 25  ASP C HA   1 
ATOM   325 H  HA   B ASP A 1 26 ? 15.98767 10.15700 6.74022  0.609 16.85689 ? 25  ASP C HA   1 
ATOM   326 H  HB2  B ASP A 1 26 ? 18.08612 10.83928 6.67584  0.609 35.31160 ? 25  ASP C HB2  1 
ATOM   327 H  HB3  B ASP A 1 26 ? 18.33870 10.49316 8.20614  0.609 35.31160 ? 25  ASP C HB3  1 
ATOM   328 N  N    . ARG A 1 27 ? 15.59083 8.19884  9.03569  1.000 9.62919  ? 26  ARG C N    1 
ATOM   329 C  CA   . ARG A 1 27 ? 15.12997 6.85043  9.33142  1.000 8.60791  ? 26  ARG C CA   1 
ATOM   330 C  C    . ARG A 1 27 ? 13.71684 6.58654  8.82269  1.000 10.47492 ? 26  ARG C C    1 
ATOM   331 O  O    . ARG A 1 27 ? 13.25747 5.43943  8.87640  1.000 10.54918 ? 26  ARG C O    1 
ATOM   332 C  CB   . ARG A 1 27 ? 15.21335 6.57203  10.83504 1.000 12.10472 ? 26  ARG C CB   1 
ATOM   333 C  CG   . ARG A 1 27 ? 16.53265 5.97137  11.30010 1.000 14.22533 ? 26  ARG C CG   1 
ATOM   334 C  CD   . ARG A 1 27 ? 17.73779 6.80583  10.90524 1.000 15.92150 ? 26  ARG C CD   1 
ATOM   335 N  NE   . ARG A 1 27 ? 18.96113 6.26489  11.48867 1.000 15.97367 ? 26  ARG C NE   1 
ATOM   336 C  CZ   . ARG A 1 27 ? 20.19020 6.56685  11.09159 1.000 14.95512 ? 26  ARG C CZ   1 
ATOM   337 N  NH1  . ARG A 1 27 ? 20.41178 7.40654  10.09299 1.000 16.19739 ? 26  ARG C NH1  1 
ATOM   338 N  NH2  . ARG A 1 27 ? 21.22501 6.01039  11.71695 1.000 13.65925 ? 26  ARG C NH2  1 
ATOM   339 H  H    . ARG A 1 27 ? 15.50645 8.75902  9.68274  1.000 11.55503 ? 26  ARG C H    1 
ATOM   340 H  HA   . ARG A 1 27 ? 15.72104 6.21752  8.89444  1.000 10.32950 ? 26  ARG C HA   1 
ATOM   341 H  HB2  . ARG A 1 27 ? 15.08986 7.40852  11.31036 1.000 14.52567 ? 26  ARG C HB2  1 
ATOM   342 H  HB3  . ARG A 1 27 ? 14.50911 5.94858  11.07224 1.000 14.52567 ? 26  ARG C HB3  1 
ATOM   343 H  HG2  . ARG A 1 27 ? 16.52316 5.90022  12.26744 1.000 17.07040 ? 26  ARG C HG2  1 
ATOM   344 H  HG3  . ARG A 1 27 ? 16.63593 5.09208  10.90377 1.000 17.07040 ? 26  ARG C HG3  1 
ATOM   345 H  HD2  . ARG A 1 27 ? 17.83043 6.80302  9.93968  1.000 19.10580 ? 26  ARG C HD2  1 
ATOM   346 H  HD3  . ARG A 1 27 ? 17.62052 7.71420  11.22463 1.000 19.10580 ? 26  ARG C HD3  1 
ATOM   347 H  HE   . ARG A 1 27 ? 18.87900 5.70828  12.13908 1.000 19.16841 ? 26  ARG C HE   1 
ATOM   348 H  HH11 . ARG A 1 27 ? 19.74967 7.77195  9.68349  1.000 19.43686 ? 26  ARG C HH11 1 
ATOM   349 H  HH12 . ARG A 1 27 ? 21.21787 7.58679  9.85357  1.000 19.43686 ? 26  ARG C HH12 1 
ATOM   350 H  HH21 . ARG A 1 27 ? 21.09117 5.46431  12.36770 1.000 16.39110 ? 26  ARG C HH21 1 
ATOM   351 H  HH22 . ARG A 1 27 ? 22.02747 6.19693  11.47026 1.000 16.39110 ? 26  ARG C HH22 1 
ATOM   352 N  N    . ILE A 1 28 ? 13.02963 7.59661  8.31044  1.000 9.33959  ? 27  ILE C N    1 
ATOM   353 C  CA   . ILE A 1 28 ? 11.69739 7.39597  7.75908  1.000 10.66165 ? 27  ILE C CA   1 
ATOM   354 C  C    . ILE A 1 28 ? 11.81118 6.80723  6.36332  1.000 13.74873 ? 27  ILE C C    1 
ATOM   355 O  O    . ILE A 1 28 ? 12.64107 7.23818  5.55083  1.000 15.06011 ? 27  ILE C O    1 
ATOM   356 C  CB   . ILE A 1 28 ? 10.91605 8.71688  7.71141  1.000 9.43454  ? 27  ILE C CB   1 
ATOM   357 C  CG1  . ILE A 1 28 ? 10.84241 9.35852  9.08410  1.000 13.98015 ? 27  ILE C CG1  1 
ATOM   358 C  CG2  . ILE A 1 28 ? 9.52101  8.47285  7.15952  1.000 14.20123 ? 27  ILE C CG2  1 
ATOM   359 C  CD1  . ILE A 1 28 ? 10.43525 8.41688  10.17791 1.000 13.84588 ? 27  ILE C CD1  1 
ATOM   360 H  H    . ILE A 1 28 ? 13.31207 8.40791  8.27004  1.000 11.20751 ? 27  ILE C H    1 
ATOM   361 H  HA   . ILE A 1 28 ? 11.22336 6.77353  8.33247  1.000 12.79398 ? 27  ILE C HA   1 
ATOM   362 H  HB   . ILE A 1 28 ? 11.38775 9.32824  7.12434  1.000 11.32145 ? 27  ILE C HB   1 
ATOM   363 H  HG12 . ILE A 1 28 ? 11.71736 9.71145  9.30948  1.000 16.77619 ? 27  ILE C HG12 1 
ATOM   364 H  HG13 . ILE A 1 28 ? 10.19172 10.07737 9.05658  1.000 16.77619 ? 27  ILE C HG13 1 
ATOM   365 H  HG21 . ILE A 1 28 ? 8.98528  9.27070  7.29119  1.000 17.04148 ? 27  ILE C HG21 1 
ATOM   366 H  HG22 . ILE A 1 28 ? 9.58667  8.27099  6.21303  1.000 17.04148 ? 27  ILE C HG22 1 
ATOM   367 H  HG23 . ILE A 1 28 ? 9.12153  7.72476  7.63035  1.000 17.04148 ? 27  ILE C HG23 1 
ATOM   368 H  HD11 . ILE A 1 28 ? 10.15509 8.93237  10.95036 1.000 16.61506 ? 27  ILE C HD11 1 
ATOM   369 H  HD12 . ILE A 1 28 ? 9.70104  7.86635  9.86364  1.000 16.61506 ? 27  ILE C HD12 1 
ATOM   370 H  HD13 . ILE A 1 28 ? 11.19238 7.85703  10.41075 1.000 16.61506 ? 27  ILE C HD13 1 
ATOM   371 N  N    . ARG A 1 29 ? 10.95225 5.84098  6.07232  1.000 12.65382 ? 28  ARG C N    1 
ATOM   372 C  CA   . ARG A 1 29 ? 10.91907 5.20187  4.76705  1.000 15.17003 ? 28  ARG C CA   1 
ATOM   373 C  C    . ARG A 1 29 ? 9.47122  5.06205  4.31513  1.000 20.19991 ? 28  ARG C C    1 
ATOM   374 O  O    . ARG A 1 29 ? 8.54964  5.44930  5.02160  1.000 24.86622 ? 28  ARG C O    1 
ATOM   375 C  CB   . ARG A 1 29 ? 11.57286 3.82417  4.84092  1.000 17.97362 ? 28  ARG C CB   1 
ATOM   376 C  CG   . ARG A 1 29 ? 12.83861 3.81382  5.66406  1.000 36.25603 ? 28  ARG C CG   1 
ATOM   377 C  CD   . ARG A 1 29 ? 13.86911 2.88327  5.07285  1.000 45.19720 ? 28  ARG C CD   1 
ATOM   378 N  NE   . ARG A 1 29 ? 14.60929 2.17698  6.10862  1.000 54.83230 ? 28  ARG C NE   1 
ATOM   379 C  CZ   . ARG A 1 29 ? 15.16087 0.98384  5.94004  1.000 68.13012 ? 28  ARG C CZ   1 
ATOM   380 N  NH1  . ARG A 1 29 ? 15.09628 0.35571  4.77693  1.000 68.17388 ? 28  ARG C NH1  1 
ATOM   381 N  NH2  . ARG A 1 29 ? 15.78218 0.40212  6.96426  1.000 48.93173 ? 28  ARG C NH2  1 
ATOM   382 H  H    . ARG A 1 29 ? 10.36848 5.53250  6.62337  1.000 15.18459 ? 28  ARG C H    1 
ATOM   383 H  HA   . ARG A 1 29 ? 11.40931 5.73145  4.11889  1.000 18.20404 ? 28  ARG C HA   1 
ATOM   384 H  HB2  . ARG A 1 29 ? 10.94855 3.20098  5.24437  1.000 21.56834 ? 28  ARG C HB2  1 
ATOM   385 H  HB3  . ARG A 1 29 ? 11.79758 3.53412  3.94299  1.000 21.56834 ? 28  ARG C HB3  1 
ATOM   386 H  HG2  . ARG A 1 29 ? 13.21332 4.70815  5.68995  1.000 43.50724 ? 28  ARG C HG2  1 
ATOM   387 H  HG3  . ARG A 1 29 ? 12.63540 3.51309  6.56360  1.000 43.50724 ? 28  ARG C HG3  1 
ATOM   388 H  HD2  . ARG A 1 29 ? 13.42519 2.22651  4.51385  1.000 54.23664 ? 28  ARG C HD2  1 
ATOM   389 H  HD3  . ARG A 1 29 ? 14.49960 3.39703  4.54423  1.000 54.23664 ? 28  ARG C HD3  1 
ATOM   390 H  HE   . ARG A 1 29 ? 14.69361 2.55670  6.87563  1.000 65.79876 ? 28  ARG C HE   1 
ATOM   391 H  HH11 . ARG A 1 29 ? 14.69063 0.72148  4.11265  1.000 81.80866 ? 28  ARG C HH11 1 
ATOM   392 H  HH12 . ARG A 1 29 ? 15.45995 -0.41821 4.68541  1.000 81.80866 ? 28  ARG C HH12 1 
ATOM   393 H  HH21 . ARG A 1 29 ? 15.82239 0.80064  7.72530  1.000 58.71807 ? 28  ARG C HH21 1 
ATOM   394 H  HH22 . ARG A 1 29 ? 16.14319 -0.37205 6.86466  1.000 58.71807 ? 28  ARG C HH22 1 
HETATM 395 N  N    . NH2 A 1 30 ? 9.36244  4.74780  2.92676  1.000 28.75652 ? 29  NH2 C N    1 
HETATM 396 H  HN1  . NH2 A 1 30 ? 8.70455  5.17274  2.50358  1.000 34.50782 ? 29  NH2 C HN1  1 
HETATM 397 H  HN2  . NH2 A 1 30 ? 10.05326 4.83574  2.37199  1.000 34.50782 ? 29  NH2 C HN2  1 
HETATM 398 CD CD   . CD  B 2 .  ? 10.50940 6.15518  15.47274 1.000 10.77770 ? 101 CD  C CD   1 
HETATM 399 O  O    . HOH C 3 .  ? 1.74382  5.30606  14.58241 1.000 32.58804 ? 201 HOH C O    1 
HETATM 400 O  O    . HOH C 3 .  ? 3.43756  20.16991 13.98697 1.000 32.96511 ? 202 HOH C O    1 
HETATM 401 O  O    . HOH C 3 .  ? 2.01356  6.55249  6.45073  1.000 27.67445 ? 203 HOH C O    1 
HETATM 402 O  O    . HOH C 3 .  ? 16.27516 2.06748  11.19986 1.000 38.54207 ? 204 HOH C O    1 
HETATM 403 O  O    . HOH C 3 .  ? 18.40280 3.06769  12.65345 1.000 39.06954 ? 205 HOH C O    1 
HETATM 404 O  O    . HOH C 3 .  ? 18.528   5.610    14.599   0.500 9.83518  ? 206 HOH C O    1 
HETATM 405 O  O    . HOH C 3 .  ? 14.10830 6.04972  21.73626 1.000 37.46460 ? 207 HOH C O    1 
HETATM 406 O  O    . HOH C 3 .  ? 17.05640 15.33973 11.32279 1.000 13.12088 ? 208 HOH C O    1 
HETATM 407 O  O    . HOH C 3 .  ? 18.23742 19.28028 16.22504 1.000 30.26306 ? 209 HOH C O    1 
HETATM 408 O  O    . HOH C 3 .  ? 4.52591  10.33235 18.28041 1.000 17.72175 ? 210 HOH C O    1 
HETATM 409 O  O    . HOH C 3 .  ? 16.16975 19.72081 13.80120 1.000 23.12930 ? 211 HOH C O    1 
HETATM 410 O  O    . HOH C 3 .  ? 10.69541 16.32267 17.28224 1.000 31.35253 ? 212 HOH C O    1 
HETATM 411 O  O    . HOH C 3 .  ? 0.279    8.207    15.531   1.000 59.49469 ? 213 HOH C O    1 
HETATM 412 O  O    . HOH C 3 .  ? 16.29370 12.63872 19.29068 1.000 13.10502 ? 214 HOH C O    1 
HETATM 413 O  O    . HOH C 3 .  ? 5.08144  14.39723 9.62798  1.000 14.17781 ? 215 HOH C O    1 
HETATM 414 O  O    . HOH C 3 .  ? 8.48116  -0.71246 18.01074 1.000 24.69144 ? 216 HOH C O    1 
HETATM 415 O  O    . HOH C 3 .  ? 18.63964 8.17564  14.16300 0.500 9.99977  ? 217 HOH C O    1 
HETATM 416 O  O    . HOH C 3 .  ? 4.20416  8.46632  20.54486 1.000 24.26775 ? 218 HOH C O    1 
HETATM 417 O  O    . HOH C 3 .  ? 3.67558  5.72481  21.52795 1.000 42.89413 ? 219 HOH C O    1 
HETATM 418 O  O    . HOH C 3 .  ? 6.865    2.832    2.111    1.000 35.66846 ? 220 HOH C O    1 
HETATM 419 O  O    . HOH C 3 .  ? 17.58818 -0.97085 9.36282  1.000 55.14092 ? 221 HOH C O    1 
HETATM 420 O  O    . HOH C 3 .  ? -2.087   10.861   9.927    1.000 26.26582 ? 222 HOH C O    1 
HETATM 421 O  O    . HOH C 3 .  ? -0.16898 14.31449 12.85255 1.000 30.61913 ? 223 HOH C O    1 
HETATM 422 O  O    . HOH C 3 .  ? 18.15926 13.43511 9.36643  1.000 15.11578 ? 224 HOH C O    1 
HETATM 423 O  O    . HOH C 3 .  ? 4.13353  -0.33688 10.50255 1.000 41.68373 ? 225 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  ? 0.13746 0.13940 0.14114 0.00359  -0.01306 -0.00827 2   CYS C SG 
66  S  SG . CYS A 6  ? 0.18716 0.18307 0.15488 0.01641  0.01794  -0.04931 5   CYS C SG 
226 S  SG . CYS A 18 ? 0.13163 0.10404 0.11726 0.00183  0.00578  -0.00057 17  CYS C SG 
264 S  SG . CYS A 21 ? 0.12929 0.13275 0.11857 -0.00792 0.00500  -0.00466 20  CYS C SG 
398 CD CD . CD  B .  ? 0.15859 0.11984 0.13107 -0.00157 0.00074  -0.00683 101 CD  C CD 
# 
