data_9M50
# 
_entry.id   9M50 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.402 
_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   9M50         pdb_00009m50 10.2210/pdb9m50/pdb 
WWPDB D_1300057184 ?            ?                   
# 
_pdbx_audit_revision_history.ordinal             1 
_pdbx_audit_revision_history.data_content_type   'Structure model' 
_pdbx_audit_revision_history.major_revision      1 
_pdbx_audit_revision_history.minor_revision      0 
_pdbx_audit_revision_history.revision_date       2025-03-12 
_pdbx_audit_revision_history.part_number         ? 
# 
_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_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9M50 
_pdbx_database_status.recvd_initial_deposition_date   2025-03-05 
_pdbx_database_status.SG_entry                        N 
_pdbx_database_status.deposit_site                    PDBJ 
_pdbx_database_status.process_site                    PDBJ 
_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              esraayan20@ku.edu.tr 
_pdbx_contact_author.name_first         Esra 
_pdbx_contact_author.name_last          Ayan 
_pdbx_contact_author.name_mi            ? 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0001-7906-4426 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Ayan, E.'  1 0000-0001-7906-4426 
'Tosha, T.' 2 0000-0002-8971-0759 
# 
_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                        primary 
_citation.journal_abbrev            'To Be Published' 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            0353 
_citation.journal_id_ISSN           ? 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            ? 
_citation.language                  ? 
_citation.page_first                ? 
_citation.page_last                 ? 
_citation.title                     'Cubic insulin crystal, Esrapid, at pH 5' 
_citation.year                      ? 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      ? 
_citation.pdbx_database_id_PubMed   ? 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Ayan, E.'  1 0000-0001-7906-4426 
primary 'Tosha, T.' 2 0000-0002-8971-0759 
# 
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     man 'Insulin A chain' 2326.647 1  ? ? ? ? 
2 polymer     man 'Insulin B chain' 3332.849 1  ? ? ? ? 
3 non-polymer syn 'SULFATE ION'     96.063   1  ? ? ? ? 
4 water       nat water             18.015   18 ? ? ? ? 
# 
loop_
_entity_poly.entity_id 
_entity_poly.type 
_entity_poly.nstd_linkage 
_entity_poly.nstd_monomer 
_entity_poly.pdbx_seq_one_letter_code 
_entity_poly.pdbx_seq_one_letter_code_can 
_entity_poly.pdbx_strand_id 
_entity_poly.pdbx_target_identifier 
1 'polypeptide(L)' no no GIVEQCCTSICSLYQLENYCG         GIVEQCCTSICSLYQLENYCG         A ? 
2 'polypeptide(L)' no no FVNQHLCGSHLVEALYLVCGERGFFYTPK FVNQHLCGSHLVEALYLVCGERGFFYTPK B ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
3 'SULFATE ION' SO4 
4 water         HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  GLY n 
1 2  ILE n 
1 3  VAL n 
1 4  GLU n 
1 5  GLN n 
1 6  CYS n 
1 7  CYS n 
1 8  THR n 
1 9  SER n 
1 10 ILE n 
1 11 CYS n 
1 12 SER n 
1 13 LEU n 
1 14 TYR n 
1 15 GLN n 
1 16 LEU n 
1 17 GLU n 
1 18 ASN n 
1 19 TYR n 
1 20 CYS n 
1 21 GLY n 
2 1  PHE n 
2 2  VAL n 
2 3  ASN n 
2 4  GLN n 
2 5  HIS n 
2 6  LEU n 
2 7  CYS n 
2 8  GLY n 
2 9  SER n 
2 10 HIS n 
2 11 LEU n 
2 12 VAL n 
2 13 GLU n 
2 14 ALA n 
2 15 LEU n 
2 16 TYR n 
2 17 LEU n 
2 18 VAL n 
2 19 CYS n 
2 20 GLY n 
2 21 GLU n 
2 22 ARG n 
2 23 GLY n 
2 24 PHE n 
2 25 PHE n 
2 26 TYR n 
2 27 THR n 
2 28 PRO n 
2 29 LYS n 
# 
loop_
_entity_src_gen.entity_id 
_entity_src_gen.pdbx_src_id 
_entity_src_gen.pdbx_alt_source_flag 
_entity_src_gen.pdbx_seq_type 
_entity_src_gen.pdbx_beg_seq_num 
_entity_src_gen.pdbx_end_seq_num 
_entity_src_gen.gene_src_common_name 
_entity_src_gen.gene_src_genus 
_entity_src_gen.pdbx_gene_src_gene 
_entity_src_gen.gene_src_species 
_entity_src_gen.gene_src_strain 
_entity_src_gen.gene_src_tissue 
_entity_src_gen.gene_src_tissue_fraction 
_entity_src_gen.gene_src_details 
_entity_src_gen.pdbx_gene_src_fragment 
_entity_src_gen.pdbx_gene_src_scientific_name 
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id 
_entity_src_gen.pdbx_gene_src_variant 
_entity_src_gen.pdbx_gene_src_cell_line 
_entity_src_gen.pdbx_gene_src_atcc 
_entity_src_gen.pdbx_gene_src_organ 
_entity_src_gen.pdbx_gene_src_organelle 
_entity_src_gen.pdbx_gene_src_cell 
_entity_src_gen.pdbx_gene_src_cellular_location 
_entity_src_gen.host_org_common_name 
_entity_src_gen.pdbx_host_org_scientific_name 
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id 
_entity_src_gen.host_org_genus 
_entity_src_gen.pdbx_host_org_gene 
_entity_src_gen.pdbx_host_org_organ 
_entity_src_gen.host_org_species 
_entity_src_gen.pdbx_host_org_tissue 
_entity_src_gen.pdbx_host_org_tissue_fraction 
_entity_src_gen.pdbx_host_org_strain 
_entity_src_gen.pdbx_host_org_variant 
_entity_src_gen.pdbx_host_org_cell_line 
_entity_src_gen.pdbx_host_org_atcc 
_entity_src_gen.pdbx_host_org_culture_collection 
_entity_src_gen.pdbx_host_org_cell 
_entity_src_gen.pdbx_host_org_organelle 
_entity_src_gen.pdbx_host_org_cellular_location 
_entity_src_gen.pdbx_host_org_vector_type 
_entity_src_gen.pdbx_host_org_vector 
_entity_src_gen.host_org_details 
_entity_src_gen.expression_system_id 
_entity_src_gen.plasmid_name 
_entity_src_gen.plasmid_details 
_entity_src_gen.pdbx_description 
1 1 sample 'Biological sequence' 1 21 human ? INS ? ? ? ? ? ? 'Homo sapiens' 9606 ? ? ? ? ? ? ? ? 'Escherichia coli' 562 ? ? ? ? ? 
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
2 1 sample 'Biological sequence' 1 29 human ? INS ? ? ? ? ? ? 'Homo sapiens' 9606 ? ? ? ? ? ? ? ? 'Escherichia coli' 562 ? ? ? ? ? 
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
# 
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 
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 
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 
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4'     147.129 
GLY 'peptide linking'   y GLYCINE         ? 'C2 H5 N O2'     75.067  
HIS 'L-peptide linking' y HISTIDINE       ? 'C6 H10 N3 O2 1' 156.162 
HOH non-polymer         . WATER           ? 'H2 O'           18.015  
ILE 'L-peptide linking' y ISOLEUCINE      ? 'C6 H13 N O2'    131.173 
LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'    131.173 
LYS 'L-peptide linking' y LYSINE          ? 'C6 H15 N2 O2 1' 147.195 
PHE 'L-peptide linking' y PHENYLALANINE   ? 'C9 H11 N O2'    165.189 
PRO 'L-peptide linking' y PROLINE         ? 'C5 H9 N O2'     115.130 
SER 'L-peptide linking' y SERINE          ? 'C3 H7 N O3'     105.093 
SO4 non-polymer         . 'SULFATE ION'   ? 'O4 S -2'        96.063  
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  GLY 1  1  1  GLY GLY A . n 
A 1 2  ILE 2  2  2  ILE ILE A . n 
A 1 3  VAL 3  3  3  VAL VAL A . n 
A 1 4  GLU 4  4  4  GLU GLU A . n 
A 1 5  GLN 5  5  5  GLN GLN A . n 
A 1 6  CYS 6  6  6  CYS CYS A . n 
A 1 7  CYS 7  7  7  CYS CYS A . n 
A 1 8  THR 8  8  8  THR THR A . n 
A 1 9  SER 9  9  9  SER SER A . n 
A 1 10 ILE 10 10 10 ILE ILE A . n 
A 1 11 CYS 11 11 11 CYS CYS A . n 
A 1 12 SER 12 12 12 SER SER A . n 
A 1 13 LEU 13 13 13 LEU LEU A . n 
A 1 14 TYR 14 14 14 TYR TYR A . n 
A 1 15 GLN 15 15 15 GLN GLN A . n 
A 1 16 LEU 16 16 16 LEU LEU A . n 
A 1 17 GLU 17 17 17 GLU GLU A . n 
A 1 18 ASN 18 18 18 ASN ASN A . n 
A 1 19 TYR 19 19 19 TYR TYR A . n 
A 1 20 CYS 20 20 20 CYS CYS A . n 
A 1 21 GLY 21 21 21 GLY GLY A . n 
B 2 1  PHE 1  1  1  PHE PHE B . n 
B 2 2  VAL 2  2  2  VAL VAL B . n 
B 2 3  ASN 3  3  3  ASN ASN B . n 
B 2 4  GLN 4  4  4  GLN GLN B . n 
B 2 5  HIS 5  5  5  HIS HIS B . n 
B 2 6  LEU 6  6  6  LEU LEU B . n 
B 2 7  CYS 7  7  7  CYS CYS B . n 
B 2 8  GLY 8  8  8  GLY GLY B . n 
B 2 9  SER 9  9  9  SER SER B . n 
B 2 10 HIS 10 10 10 HIS HIS B . n 
B 2 11 LEU 11 11 11 LEU LEU B . n 
B 2 12 VAL 12 12 12 VAL VAL B . n 
B 2 13 GLU 13 13 13 GLU GLU B . n 
B 2 14 ALA 14 14 14 ALA ALA B . n 
B 2 15 LEU 15 15 15 LEU LEU B . n 
B 2 16 TYR 16 16 16 TYR TYR B . n 
B 2 17 LEU 17 17 17 LEU LEU B . n 
B 2 18 VAL 18 18 18 VAL VAL B . n 
B 2 19 CYS 19 19 19 CYS CYS B . n 
B 2 20 GLY 20 20 20 GLY GLY B . n 
B 2 21 GLU 21 21 21 GLU GLU B . n 
B 2 22 ARG 22 22 22 ARG ARG B . n 
B 2 23 GLY 23 23 23 GLY GLY B . n 
B 2 24 PHE 24 24 24 PHE PHE B . n 
B 2 25 PHE 25 25 25 PHE PHE B . n 
B 2 26 TYR 26 26 26 TYR TYR B . n 
B 2 27 THR 27 27 27 THR THR B . n 
B 2 28 PRO 28 28 28 PRO PRO B . n 
B 2 29 LYS 29 29 29 LYS LYS B . n 
# 
_pdbx_entity_instance_feature.ordinal        1 
_pdbx_entity_instance_feature.comp_id        SO4 
_pdbx_entity_instance_feature.asym_id        ? 
_pdbx_entity_instance_feature.seq_num        ? 
_pdbx_entity_instance_feature.auth_comp_id   SO4 
_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 
C 3 SO4 1  101 1  SO4 SO4 B . 
D 4 HOH 1  101 8  HOH HOH A . 
D 4 HOH 2  102 15 HOH HOH A . 
D 4 HOH 3  103 14 HOH HOH A . 
D 4 HOH 4  104 9  HOH HOH A . 
D 4 HOH 5  105 3  HOH HOH A . 
D 4 HOH 6  106 11 HOH HOH A . 
D 4 HOH 7  107 10 HOH HOH A . 
E 4 HOH 1  201 5  HOH HOH B . 
E 4 HOH 2  202 12 HOH HOH B . 
E 4 HOH 3  203 2  HOH HOH B . 
E 4 HOH 4  204 1  HOH HOH B . 
E 4 HOH 5  205 18 HOH HOH B . 
E 4 HOH 6  206 7  HOH HOH B . 
E 4 HOH 7  207 4  HOH HOH B . 
E 4 HOH 8  208 6  HOH HOH B . 
E 4 HOH 9  209 13 HOH HOH B . 
E 4 HOH 10 210 17 HOH HOH B . 
E 4 HOH 11 211 16 HOH HOH B . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? PHENIX   ? ? ? '(1.20.1_4487: ???)' 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? HKL-2000 ? ? ? .                    2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? HKL-2000 ? ? ? .                    3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER   ? ? ? .                    4 
# 
_cell.angle_alpha                  90.00 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.00 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.00 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9M50 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     78.180 
_cell.length_a_esd                 ? 
_cell.length_b                     78.180 
_cell.length_b_esd                 ? 
_cell.length_c                     78.180 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        24 
_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                         9M50 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                199 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'I 21 3' 
_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                   9M50 
_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             3.52 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          65.04 
_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, SITTING DROP' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              ? 
_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    '20mM citric acid, 0.5M sodium phosphate dibasic dihydrate, 0.1M sodium sulfate, pH 5' 
_exptl_crystal_grow.pdbx_pH_range   ? 
_exptl_crystal_grow.temp            293 
# 
_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 EIGER X 9M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2023-11-06 
_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   0.9 
_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                        'SPRING-8 BEAMLINE BL32XU' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.9 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   BL32XU 
_diffrn_source.pdbx_synchrotron_site       SPring-8 
# 
_reflns.B_iso_Wilson_estimate                          ? 
_reflns.entry_id                                       9M50 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.4 
_reflns.d_resolution_low                               20 
_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                                     198771 
_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                           99.90 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                2.0 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          16.97 
_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                                   0.999 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              ? 
_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                                    1.4 
_reflns_shell.d_res_low                                     1.451 
_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                             15819 
_reflns_shell.percent_possible_obs                          ? 
_reflns_shell.Rmerge_F_all                                  ? 
_reflns_shell.Rmerge_F_obs                                  ? 
_reflns_shell.meanI_over_sigI_gt                            ? 
_reflns_shell.meanI_over_uI_all                             ? 
_reflns_shell.meanI_over_uI_gt                              ? 
_reflns_shell.number_measured_gt                            ? 
_reflns_shell.number_unique_gt                              ? 
_reflns_shell.percent_possible_gt                           ? 
_reflns_shell.Rmerge_F_gt                                   ? 
_reflns_shell.Rmerge_I_gt                                   ? 
_reflns_shell.pdbx_redundancy                               ? 
_reflns_shell.pdbx_chi_squared                              ? 
_reflns_shell.pdbx_netI_over_sigmaI_all                     ? 
_reflns_shell.pdbx_netI_over_sigmaI_obs                     ? 
_reflns_shell.pdbx_Rrim_I_all                               ? 
_reflns_shell.pdbx_Rpim_I_all                               ? 
_reflns_shell.pdbx_rejects                                  ? 
_reflns_shell.pdbx_ordinal                                  1 
_reflns_shell.pdbx_diffrn_id                                1 
_reflns_shell.pdbx_CC_half                                  0.508 
_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                                  ? 
_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                               ? 
_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                                 9M50 
_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                            1.40 
_refine.ls_d_res_low                             19.55 
_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                     15819 
_refine.ls_number_reflns_R_free                  1579 
_refine.ls_number_reflns_R_work                  ? 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    99.96 
_refine.ls_percent_reflns_R_free                 9.98 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.2099 
_refine.ls_R_factor_R_free                       0.2110 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.2098 
_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.correlation_coeff_I_to_Fcsqd_work        ? 
_refine.correlation_coeff_I_to_Fcsqd_free        ? 
_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                          1.29 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       ML 
_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             1.10 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.90 
_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                 31.51 
_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                            0.16 
_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.pdbx_number_atoms_protein        393 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         5 
_refine_hist.number_atoms_solvent             18 
_refine_hist.number_atoms_total               416 
_refine_hist.d_res_high                       1.40 
_refine_hist.d_res_low                        19.55 
# 
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' ? 0.006  ? ?   ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 0.683  ? ?   ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 12.956 ? 145 ? f_dihedral_angle_d ? ? 
'X-RAY DIFFRACTION' ? 0.066  ? 61  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.003  ? 71  ? f_plane_restr      ? ? 
# 
loop_
_refine_ls_shell.pdbx_refine_id 
_refine_ls_shell.d_res_high 
_refine_ls_shell.d_res_low 
_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 
_refine_ls_shell.percent_reflns_obs 
_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 
_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.correlation_coeff_Fo_to_Fc 
_refine_ls_shell.correlation_coeff_Fo_to_Fc_free 
_refine_ls_shell.correlation_coeff_I_to_Fcsqd_work 
_refine_ls_shell.correlation_coeff_I_to_Fcsqd_free 
_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 
'X-RAY DIFFRACTION' 1.40 1.44 . . 149 1268 100.00 . . . . 0.3055 . . . . . . . . . . . . . . . 0.3387 
'X-RAY DIFFRACTION' 1.45 1.50 . . 141 1282 100.00 . . . . 0.2851 . . . . . . . . . . . . . . . 0.2872 
'X-RAY DIFFRACTION' 1.50 1.56 . . 140 1289 100.00 . . . . 0.3323 . . . . . . . . . . . . . . . 0.3695 
'X-RAY DIFFRACTION' 1.56 1.63 . . 145 1273 100.00 . . . . 0.3012 . . . . . . . . . . . . . . . 0.3156 
'X-RAY DIFFRACTION' 1.63 1.71 . . 142 1291 100.00 . . . . 0.2513 . . . . . . . . . . . . . . . 0.2932 
'X-RAY DIFFRACTION' 1.71 1.82 . . 140 1300 100.00 . . . . 0.2270 . . . . . . . . . . . . . . . 0.2284 
'X-RAY DIFFRACTION' 1.82 1.96 . . 139 1282 100.00 . . . . 0.2272 . . . . . . . . . . . . . . . 0.2560 
'X-RAY DIFFRACTION' 1.96 2.16 . . 143 1293 100.00 . . . . 0.2201 . . . . . . . . . . . . . . . 0.2345 
'X-RAY DIFFRACTION' 2.16 2.47 . . 140 1297 100.00 . . . . 0.2075 . . . . . . . . . . . . . . . 0.2200 
'X-RAY DIFFRACTION' 2.47 3.11 . . 150 1305 100.00 . . . . 0.1764 . . . . . . . . . . . . . . . 0.2105 
'X-RAY DIFFRACTION' 3.11 10   . . 150 1360 100.00 . . . . 0.1902 . . . . . . . . . . . . . . . 0.1951 
# 
_struct.entry_id                     9M50 
_struct.title                        'Cubic insulin crystal, Esrapid, at pH 5' 
_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        9M50 
_struct_keywords.text            'insulin; X-ray crystallography, structural biology; ionic strength, HORMONE' 
_struct_keywords.pdbx_keywords   HORMONE 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
C N N 3 ? 
D N N 4 ? 
E N N 4 ? 
# 
loop_
_struct_ref.id 
_struct_ref.db_name 
_struct_ref.db_code 
_struct_ref.pdbx_db_accession 
_struct_ref.pdbx_db_isoform 
_struct_ref.entity_id 
_struct_ref.pdbx_seq_one_letter_code 
_struct_ref.pdbx_align_begin 
1 UNP INS_HUMAN P01308 ? 1 GIVEQCCTSICSLYQLENYC          90 
2 UNP INS_HUMAN P01308 ? 2 FVNQHLCGSHLVEALYLVCGERGFFYTPK 25 
# 
loop_
_struct_ref_seq.align_id 
_struct_ref_seq.ref_id 
_struct_ref_seq.pdbx_PDB_id_code 
_struct_ref_seq.pdbx_strand_id 
_struct_ref_seq.seq_align_beg 
_struct_ref_seq.pdbx_seq_align_beg_ins_code 
_struct_ref_seq.seq_align_end 
_struct_ref_seq.pdbx_seq_align_end_ins_code 
_struct_ref_seq.pdbx_db_accession 
_struct_ref_seq.db_align_beg 
_struct_ref_seq.pdbx_db_align_beg_ins_code 
_struct_ref_seq.db_align_end 
_struct_ref_seq.pdbx_db_align_end_ins_code 
_struct_ref_seq.pdbx_auth_seq_align_beg 
_struct_ref_seq.pdbx_auth_seq_align_end 
1 1 9M50 A 1 ? 20 ? P01308 90 ? 109 ? 1 20 
2 2 9M50 B 1 ? 29 ? P01308 25 ? 53  ? 1 29 
# 
_struct_ref_seq_dif.align_id                     1 
_struct_ref_seq_dif.pdbx_pdb_id_code             9M50 
_struct_ref_seq_dif.mon_id                       GLY 
_struct_ref_seq_dif.pdbx_pdb_strand_id           A 
_struct_ref_seq_dif.seq_num                      21 
_struct_ref_seq_dif.pdbx_pdb_ins_code            ? 
_struct_ref_seq_dif.pdbx_seq_db_name             UNP 
_struct_ref_seq_dif.pdbx_seq_db_accession_code   P01308 
_struct_ref_seq_dif.db_mon_id                    ? 
_struct_ref_seq_dif.pdbx_seq_db_seq_num          ? 
_struct_ref_seq_dif.details                      'expression tag' 
_struct_ref_seq_dif.pdbx_auth_seq_num            21 
_struct_ref_seq_dif.pdbx_ordinal                 1 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   dimeric 
_pdbx_struct_assembly.oligomeric_count     2 
# 
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)' 1640 ? 
1 MORE         -28  ? 
1 'SSA (A^2)'  3330 ? 
# 
_pdbx_struct_assembly_gen.assembly_id       1 
_pdbx_struct_assembly_gen.oper_expression   1 
_pdbx_struct_assembly_gen.asym_id_list      A,B,C,D,E 
# 
_pdbx_struct_assembly_auth_evidence.id                     1 
_pdbx_struct_assembly_auth_evidence.assembly_id            1 
_pdbx_struct_assembly_auth_evidence.experimental_support   'gel filtration' 
_pdbx_struct_assembly_auth_evidence.details                ? 
# 
_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 GLY A 1  ? CYS A 7  ? GLY A 1  CYS A 7  1 ? 7  
HELX_P HELX_P2 AA2 SER A 12 ? ASN A 18 ? SER A 12 ASN A 18 1 ? 7  
HELX_P HELX_P3 AA3 GLY B 8  ? GLY B 20 ? GLY B 8  GLY B 20 1 ? 13 
HELX_P HELX_P4 AA4 GLU B 21 ? GLY B 23 ? GLU B 21 GLY B 23 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 
disulf1 disulf ? ? A CYS 6  SG ? ? ? 1_555 A CYS 11 SG ? ? A CYS 6  A CYS 11 1_555 ? ? ? ? ? ? ? 2.050 ? ? 
disulf2 disulf ? ? A CYS 7  SG ? ? ? 1_555 B CYS 7  SG ? ? A CYS 7  B CYS 7  1_555 ? ? ? ? ? ? ? 2.039 ? ? 
disulf3 disulf ? ? A CYS 20 SG ? ? ? 1_555 B CYS 19 SG ? ? A CYS 20 B CYS 19 1_555 ? ? ? ? ? ? ? 2.037 ? ? 
# 
_struct_conn_type.id          disulf 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
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 CYS A 6  ? CYS A 11 ? CYS A 6  ? 1_555 CYS A 11 ? 1_555 SG SG . . . None 'Disulfide bridge' 
2 CYS A 7  ? CYS B 7  ? CYS A 7  ? 1_555 CYS B 7  ? 1_555 SG SG . . . None 'Disulfide bridge' 
3 CYS A 20 ? CYS B 19 ? CYS A 20 ? 1_555 CYS B 19 ? 1_555 SG SG . . . None 'Disulfide bridge' 
# 
_pdbx_entry_details.entry_id                   9M50 
_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_refine_tls.id 
_pdbx_refine_tls.pdbx_refine_id 
_pdbx_refine_tls.details 
_pdbx_refine_tls.method 
_pdbx_refine_tls.origin_x 
_pdbx_refine_tls.origin_y 
_pdbx_refine_tls.origin_z 
_pdbx_refine_tls.T[1][1] 
_pdbx_refine_tls.T[1][1]_esd 
_pdbx_refine_tls.T[1][2] 
_pdbx_refine_tls.T[1][2]_esd 
_pdbx_refine_tls.T[1][3] 
_pdbx_refine_tls.T[1][3]_esd 
_pdbx_refine_tls.T[2][2] 
_pdbx_refine_tls.T[2][2]_esd 
_pdbx_refine_tls.T[2][3] 
_pdbx_refine_tls.T[2][3]_esd 
_pdbx_refine_tls.T[3][3] 
_pdbx_refine_tls.T[3][3]_esd 
_pdbx_refine_tls.L[1][1] 
_pdbx_refine_tls.L[1][1]_esd 
_pdbx_refine_tls.L[1][2] 
_pdbx_refine_tls.L[1][2]_esd 
_pdbx_refine_tls.L[1][3] 
_pdbx_refine_tls.L[1][3]_esd 
_pdbx_refine_tls.L[2][2] 
_pdbx_refine_tls.L[2][2]_esd 
_pdbx_refine_tls.L[2][3] 
_pdbx_refine_tls.L[2][3]_esd 
_pdbx_refine_tls.L[3][3] 
_pdbx_refine_tls.L[3][3]_esd 
_pdbx_refine_tls.S[1][1] 
_pdbx_refine_tls.S[1][1]_esd 
_pdbx_refine_tls.S[1][2] 
_pdbx_refine_tls.S[1][2]_esd 
_pdbx_refine_tls.S[1][3] 
_pdbx_refine_tls.S[1][3]_esd 
_pdbx_refine_tls.S[2][1] 
_pdbx_refine_tls.S[2][1]_esd 
_pdbx_refine_tls.S[2][2] 
_pdbx_refine_tls.S[2][2]_esd 
_pdbx_refine_tls.S[2][3] 
_pdbx_refine_tls.S[2][3]_esd 
_pdbx_refine_tls.S[3][1] 
_pdbx_refine_tls.S[3][1]_esd 
_pdbx_refine_tls.S[3][2] 
_pdbx_refine_tls.S[3][2]_esd 
_pdbx_refine_tls.S[3][3] 
_pdbx_refine_tls.S[3][3]_esd 
1 'X-RAY DIFFRACTION' ? refined -23.8682 -1.5726 -14.6596 0.3103 ? 0.0036  ? -0.0017 ? 0.4011 ? 0.0325  ? 0.2592 ? 2.6437 ? 0.4058 
? 1.4348  ? 6.8506 ? -0.8218 ? 1.8490 ? -0.0499 ? -0.0402 ? -0.2861 ? 0.0821  ? 0.1458  ? 0.4738  ? 0.0821  ? -0.5948 ? -0.1427 ? 
2 'X-RAY DIFFRACTION' ? refined -15.4905 4.0731  -11.4212 0.3666 ? -0.0180 ? 0.0269  ? 0.3379 ? 0.0893  ? 0.3350 ? 9.1357 ? 
-2.0213 ? 0.0486  ? 7.0836 ? 2.5298  ? 2.1915 ? -0.1167 ? 0.5284  ? 0.9653  ? -0.2892 ? 0.0897  ? 0.2805  ? -0.9360 ? 0.0623  ? 
-0.0002 ? 
3 'X-RAY DIFFRACTION' ? refined -19.5904 -7.5975 -13.5989 0.3896 ? -0.0145 ? -0.0674 ? 0.3754 ? -0.0281 ? 0.2807 ? 4.5634 ? 0.2960 
? -4.9614 ? 9.4561 ? -0.1718 ? 9.6098 ? 0.1610  ? -0.0820 ? -0.8663 ? 0.1817  ? -0.0410 ? -0.2729 ? 0.5460  ? -0.1279 ? -0.0226 ? 
4 'X-RAY DIFFRACTION' ? refined -15.3359 -3.4299 -4.1376  0.2620 ? 0.0083  ? 0.0503  ? 0.2557 ? 0.0083  ? 0.1641 ? 8.6926 ? 
-0.1213 ? -0.3709 ? 8.2473 ? -1.6139 ? 6.2105 ? -0.2464 ? 0.0427  ? -0.4019 ? -0.1624 ? 0.1966  ? -0.2793 ? 0.2166  ? 0.0954  ? 
0.0391  ? 
5 'X-RAY DIFFRACTION' ? refined -22.9400 3.7808  -3.8179  0.3887 ? 0.0443  ? 0.0320  ? 0.4527 ? 0.0650  ? 0.4244 ? 3.2397 ? 2.7653 
? 0.9304  ? 4.5423 ? 1.0859  ? 6.0933 ? 0.1533  ? 0.7792  ? 1.6372  ? -0.3742 ? -0.0358 ? 2.1134  ? -1.1280 ? -0.7331 ? -0.1400 ? 
# 
loop_
_pdbx_refine_tls_group.id 
_pdbx_refine_tls_group.pdbx_refine_id 
_pdbx_refine_tls_group.refine_tls_id 
_pdbx_refine_tls_group.beg_label_asym_id 
_pdbx_refine_tls_group.beg_label_seq_id 
_pdbx_refine_tls_group.beg_auth_asym_id 
_pdbx_refine_tls_group.beg_auth_seq_id 
_pdbx_refine_tls_group.beg_PDB_ins_code 
_pdbx_refine_tls_group.end_label_asym_id 
_pdbx_refine_tls_group.end_label_seq_id 
_pdbx_refine_tls_group.end_auth_asym_id 
_pdbx_refine_tls_group.end_auth_seq_id 
_pdbx_refine_tls_group.end_PDB_ins_code 
_pdbx_refine_tls_group.selection 
_pdbx_refine_tls_group.selection_details 
1 'X-RAY DIFFRACTION' 1 ? ? ? ? ? ? ? ? ? ? ? 
;chain 'A' and (resid 1 through 12 )
;
2 'X-RAY DIFFRACTION' 2 ? ? ? ? ? ? ? ? ? ? ? 
;chain 'A' and (resid 13 through 21 )
;
3 'X-RAY DIFFRACTION' 3 ? ? ? ? ? ? ? ? ? ? ? 
;chain 'B' and (resid 1 through 7 )
;
4 'X-RAY DIFFRACTION' 4 ? ? ? ? ? ? ? ? ? ? ? 
;chain 'B' and (resid 8 through 22 )
;
5 'X-RAY DIFFRACTION' 5 ? ? ? ? ? ? ? ? ? ? ? 
;chain 'B' and (resid 23 through 29 )
;
# 
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 
ALA N    N N N 1   
ALA CA   C N S 2   
ALA C    C N N 3   
ALA O    O N N 4   
ALA CB   C N N 5   
ALA OXT  O N N 6   
ALA H    H N N 7   
ALA H2   H N N 8   
ALA HA   H N N 9   
ALA HB1  H N N 10  
ALA HB2  H N N 11  
ALA HB3  H N N 12  
ALA HXT  H N N 13  
ARG N    N N N 14  
ARG CA   C N S 15  
ARG C    C N N 16  
ARG O    O N N 17  
ARG CB   C N N 18  
ARG CG   C N N 19  
ARG CD   C N N 20  
ARG NE   N N N 21  
ARG CZ   C N N 22  
ARG NH1  N N N 23  
ARG NH2  N N N 24  
ARG OXT  O N N 25  
ARG H    H N N 26  
ARG H2   H N N 27  
ARG HA   H N N 28  
ARG HB2  H N N 29  
ARG HB3  H N N 30  
ARG HG2  H N N 31  
ARG HG3  H N N 32  
ARG HD2  H N N 33  
ARG HD3  H N N 34  
ARG HE   H N N 35  
ARG HH11 H N N 36  
ARG HH12 H N N 37  
ARG HH21 H N N 38  
ARG HH22 H N N 39  
ARG HXT  H N N 40  
ASN N    N N N 41  
ASN CA   C N S 42  
ASN C    C N N 43  
ASN O    O N N 44  
ASN CB   C N N 45  
ASN CG   C N N 46  
ASN OD1  O N N 47  
ASN ND2  N N N 48  
ASN OXT  O N N 49  
ASN H    H N N 50  
ASN H2   H N N 51  
ASN HA   H N N 52  
ASN HB2  H N N 53  
ASN HB3  H N N 54  
ASN HD21 H N N 55  
ASN HD22 H N N 56  
ASN HXT  H N N 57  
CYS N    N N N 58  
CYS CA   C N R 59  
CYS C    C N N 60  
CYS O    O N N 61  
CYS CB   C N N 62  
CYS SG   S N N 63  
CYS OXT  O N N 64  
CYS H    H N N 65  
CYS H2   H N N 66  
CYS HA   H N N 67  
CYS HB2  H N N 68  
CYS HB3  H N N 69  
CYS HG   H N N 70  
CYS HXT  H N N 71  
GLN N    N N N 72  
GLN CA   C N S 73  
GLN C    C N N 74  
GLN O    O N N 75  
GLN CB   C N N 76  
GLN CG   C N N 77  
GLN CD   C N N 78  
GLN OE1  O N N 79  
GLN NE2  N N N 80  
GLN OXT  O N N 81  
GLN H    H N N 82  
GLN H2   H N N 83  
GLN HA   H N N 84  
GLN HB2  H N N 85  
GLN HB3  H N N 86  
GLN HG2  H N N 87  
GLN HG3  H N N 88  
GLN HE21 H N N 89  
GLN HE22 H N N 90  
GLN HXT  H N N 91  
GLU N    N N N 92  
GLU CA   C N S 93  
GLU C    C N N 94  
GLU O    O N N 95  
GLU CB   C N N 96  
GLU CG   C N N 97  
GLU CD   C N N 98  
GLU OE1  O N N 99  
GLU OE2  O N N 100 
GLU OXT  O N N 101 
GLU H    H N N 102 
GLU H2   H N N 103 
GLU HA   H N N 104 
GLU HB2  H N N 105 
GLU HB3  H N N 106 
GLU HG2  H N N 107 
GLU HG3  H N N 108 
GLU HE2  H N N 109 
GLU HXT  H N N 110 
GLY N    N N N 111 
GLY CA   C N N 112 
GLY C    C N N 113 
GLY O    O N N 114 
GLY OXT  O N N 115 
GLY H    H N N 116 
GLY H2   H N N 117 
GLY HA2  H N N 118 
GLY HA3  H N N 119 
GLY HXT  H N N 120 
HIS N    N N N 121 
HIS CA   C N S 122 
HIS C    C N N 123 
HIS O    O N N 124 
HIS CB   C N N 125 
HIS CG   C Y N 126 
HIS ND1  N Y N 127 
HIS CD2  C Y N 128 
HIS CE1  C Y N 129 
HIS NE2  N Y N 130 
HIS OXT  O N N 131 
HIS H    H N N 132 
HIS H2   H N N 133 
HIS HA   H N N 134 
HIS HB2  H N N 135 
HIS HB3  H N N 136 
HIS HD1  H N N 137 
HIS HD2  H N N 138 
HIS HE1  H N N 139 
HIS HE2  H N N 140 
HIS 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 
LEU N    N N N 167 
LEU CA   C N S 168 
LEU C    C N N 169 
LEU O    O N N 170 
LEU CB   C N N 171 
LEU CG   C N N 172 
LEU CD1  C N N 173 
LEU CD2  C N N 174 
LEU OXT  O N N 175 
LEU H    H N N 176 
LEU H2   H N N 177 
LEU HA   H N N 178 
LEU HB2  H N N 179 
LEU HB3  H N N 180 
LEU HG   H N N 181 
LEU HD11 H N N 182 
LEU HD12 H N N 183 
LEU HD13 H N N 184 
LEU HD21 H N N 185 
LEU HD22 H N N 186 
LEU HD23 H N N 187 
LEU HXT  H N N 188 
LYS N    N N N 189 
LYS CA   C N S 190 
LYS C    C N N 191 
LYS O    O N N 192 
LYS CB   C N N 193 
LYS CG   C N N 194 
LYS CD   C N N 195 
LYS CE   C N N 196 
LYS NZ   N N N 197 
LYS OXT  O N N 198 
LYS H    H N N 199 
LYS H2   H N N 200 
LYS HA   H N N 201 
LYS HB2  H N N 202 
LYS HB3  H N N 203 
LYS HG2  H N N 204 
LYS HG3  H N N 205 
LYS HD2  H N N 206 
LYS HD3  H N N 207 
LYS HE2  H N N 208 
LYS HE3  H N N 209 
LYS HZ1  H N N 210 
LYS HZ2  H N N 211 
LYS HZ3  H N N 212 
LYS HXT  H N N 213 
PHE N    N N N 214 
PHE CA   C N S 215 
PHE C    C N N 216 
PHE O    O N N 217 
PHE CB   C N N 218 
PHE CG   C Y N 219 
PHE CD1  C Y N 220 
PHE CD2  C Y N 221 
PHE CE1  C Y N 222 
PHE CE2  C Y N 223 
PHE CZ   C Y N 224 
PHE OXT  O N N 225 
PHE H    H N N 226 
PHE H2   H N N 227 
PHE HA   H N N 228 
PHE HB2  H N N 229 
PHE HB3  H N N 230 
PHE HD1  H N N 231 
PHE HD2  H N N 232 
PHE HE1  H N N 233 
PHE HE2  H N N 234 
PHE HZ   H N N 235 
PHE HXT  H N N 236 
PRO N    N N N 237 
PRO CA   C N S 238 
PRO C    C N N 239 
PRO O    O N N 240 
PRO CB   C N N 241 
PRO CG   C N N 242 
PRO CD   C N N 243 
PRO OXT  O N N 244 
PRO H    H N N 245 
PRO HA   H N N 246 
PRO HB2  H N N 247 
PRO HB3  H N N 248 
PRO HG2  H N N 249 
PRO HG3  H N N 250 
PRO HD2  H N N 251 
PRO HD3  H N N 252 
PRO HXT  H N N 253 
SER N    N N N 254 
SER CA   C N S 255 
SER C    C N N 256 
SER O    O N N 257 
SER CB   C N N 258 
SER OG   O N N 259 
SER OXT  O N N 260 
SER H    H N N 261 
SER H2   H N N 262 
SER HA   H N N 263 
SER HB2  H N N 264 
SER HB3  H N N 265 
SER HG   H N N 266 
SER HXT  H N N 267 
SO4 S    S N N 268 
SO4 O1   O N N 269 
SO4 O2   O N N 270 
SO4 O3   O N N 271 
SO4 O4   O N N 272 
THR N    N N N 273 
THR CA   C N S 274 
THR C    C N N 275 
THR O    O N N 276 
THR CB   C N R 277 
THR OG1  O N N 278 
THR CG2  C N N 279 
THR OXT  O N N 280 
THR H    H N N 281 
THR H2   H N N 282 
THR HA   H N N 283 
THR HB   H N N 284 
THR HG1  H N N 285 
THR HG21 H N N 286 
THR HG22 H N N 287 
THR HG23 H N N 288 
THR HXT  H N N 289 
TYR N    N N N 290 
TYR CA   C N S 291 
TYR C    C N N 292 
TYR O    O N N 293 
TYR CB   C N N 294 
TYR CG   C Y N 295 
TYR CD1  C Y N 296 
TYR CD2  C Y N 297 
TYR CE1  C Y N 298 
TYR CE2  C Y N 299 
TYR CZ   C Y N 300 
TYR OH   O N N 301 
TYR OXT  O N N 302 
TYR H    H N N 303 
TYR H2   H N N 304 
TYR HA   H N N 305 
TYR HB2  H N N 306 
TYR HB3  H N N 307 
TYR HD1  H N N 308 
TYR HD2  H N N 309 
TYR HE1  H N N 310 
TYR HE2  H N N 311 
TYR HH   H N N 312 
TYR HXT  H N N 313 
VAL N    N N N 314 
VAL CA   C N S 315 
VAL C    C N N 316 
VAL O    O N N 317 
VAL CB   C N N 318 
VAL CG1  C N N 319 
VAL CG2  C N N 320 
VAL OXT  O N N 321 
VAL H    H N N 322 
VAL H2   H N N 323 
VAL HA   H N N 324 
VAL HB   H N N 325 
VAL HG11 H N N 326 
VAL HG12 H N N 327 
VAL HG13 H N N 328 
VAL HG21 H N N 329 
VAL HG22 H N N 330 
VAL HG23 H N N 331 
VAL HXT  H N N 332 
# 
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 
ALA N   CA   sing N N 1   
ALA N   H    sing N N 2   
ALA N   H2   sing N N 3   
ALA CA  C    sing N N 4   
ALA CA  CB   sing N N 5   
ALA CA  HA   sing N N 6   
ALA C   O    doub N N 7   
ALA C   OXT  sing N N 8   
ALA CB  HB1  sing N N 9   
ALA CB  HB2  sing N N 10  
ALA CB  HB3  sing N N 11  
ALA OXT HXT  sing N N 12  
ARG N   CA   sing N N 13  
ARG N   H    sing N N 14  
ARG N   H2   sing N N 15  
ARG CA  C    sing N N 16  
ARG CA  CB   sing N N 17  
ARG CA  HA   sing N N 18  
ARG C   O    doub N N 19  
ARG C   OXT  sing N N 20  
ARG CB  CG   sing N N 21  
ARG CB  HB2  sing N N 22  
ARG CB  HB3  sing N N 23  
ARG CG  CD   sing N N 24  
ARG CG  HG2  sing N N 25  
ARG CG  HG3  sing N N 26  
ARG CD  NE   sing N N 27  
ARG CD  HD2  sing N N 28  
ARG CD  HD3  sing N N 29  
ARG NE  CZ   sing N N 30  
ARG NE  HE   sing N N 31  
ARG CZ  NH1  sing N N 32  
ARG CZ  NH2  doub N N 33  
ARG NH1 HH11 sing N N 34  
ARG NH1 HH12 sing N N 35  
ARG NH2 HH21 sing N N 36  
ARG NH2 HH22 sing N N 37  
ARG OXT HXT  sing N N 38  
ASN N   CA   sing N N 39  
ASN N   H    sing N N 40  
ASN N   H2   sing N N 41  
ASN CA  C    sing N N 42  
ASN CA  CB   sing N N 43  
ASN CA  HA   sing N N 44  
ASN C   O    doub N N 45  
ASN C   OXT  sing N N 46  
ASN CB  CG   sing N N 47  
ASN CB  HB2  sing N N 48  
ASN CB  HB3  sing N N 49  
ASN CG  OD1  doub N N 50  
ASN CG  ND2  sing N N 51  
ASN ND2 HD21 sing N N 52  
ASN ND2 HD22 sing N N 53  
ASN OXT HXT  sing N N 54  
CYS N   CA   sing N N 55  
CYS N   H    sing N N 56  
CYS N   H2   sing N N 57  
CYS CA  C    sing N N 58  
CYS CA  CB   sing N N 59  
CYS CA  HA   sing N N 60  
CYS C   O    doub N N 61  
CYS C   OXT  sing N N 62  
CYS CB  SG   sing N N 63  
CYS CB  HB2  sing N N 64  
CYS CB  HB3  sing N N 65  
CYS SG  HG   sing N N 66  
CYS OXT HXT  sing N N 67  
GLN N   CA   sing N N 68  
GLN N   H    sing N N 69  
GLN N   H2   sing N N 70  
GLN CA  C    sing N N 71  
GLN CA  CB   sing N N 72  
GLN CA  HA   sing N N 73  
GLN C   O    doub N N 74  
GLN C   OXT  sing N N 75  
GLN CB  CG   sing N N 76  
GLN CB  HB2  sing N N 77  
GLN CB  HB3  sing N N 78  
GLN CG  CD   sing N N 79  
GLN CG  HG2  sing N N 80  
GLN CG  HG3  sing N N 81  
GLN CD  OE1  doub N N 82  
GLN CD  NE2  sing N N 83  
GLN NE2 HE21 sing N N 84  
GLN NE2 HE22 sing N N 85  
GLN OXT HXT  sing N N 86  
GLU N   CA   sing N N 87  
GLU N   H    sing N N 88  
GLU N   H2   sing N N 89  
GLU CA  C    sing N N 90  
GLU CA  CB   sing N N 91  
GLU CA  HA   sing N N 92  
GLU C   O    doub N N 93  
GLU C   OXT  sing N N 94  
GLU CB  CG   sing N N 95  
GLU CB  HB2  sing N N 96  
GLU CB  HB3  sing N N 97  
GLU CG  CD   sing N N 98  
GLU CG  HG2  sing N N 99  
GLU CG  HG3  sing N N 100 
GLU CD  OE1  doub N N 101 
GLU CD  OE2  sing N N 102 
GLU OE2 HE2  sing N N 103 
GLU OXT HXT  sing N N 104 
GLY N   CA   sing N N 105 
GLY N   H    sing N N 106 
GLY N   H2   sing N N 107 
GLY CA  C    sing N N 108 
GLY CA  HA2  sing N N 109 
GLY CA  HA3  sing N N 110 
GLY C   O    doub N N 111 
GLY C   OXT  sing N N 112 
GLY OXT HXT  sing N N 113 
HIS N   CA   sing N N 114 
HIS N   H    sing N N 115 
HIS N   H2   sing N N 116 
HIS CA  C    sing N N 117 
HIS CA  CB   sing N N 118 
HIS CA  HA   sing N N 119 
HIS C   O    doub N N 120 
HIS C   OXT  sing N N 121 
HIS CB  CG   sing N N 122 
HIS CB  HB2  sing N N 123 
HIS CB  HB3  sing N N 124 
HIS CG  ND1  sing Y N 125 
HIS CG  CD2  doub Y N 126 
HIS ND1 CE1  doub Y N 127 
HIS ND1 HD1  sing N N 128 
HIS CD2 NE2  sing Y N 129 
HIS CD2 HD2  sing N N 130 
HIS CE1 NE2  sing Y N 131 
HIS CE1 HE1  sing N N 132 
HIS NE2 HE2  sing N N 133 
HIS OXT HXT  sing N N 134 
HOH O   H1   sing N N 135 
HOH O   H2   sing N N 136 
ILE N   CA   sing N N 137 
ILE N   H    sing N N 138 
ILE N   H2   sing N N 139 
ILE CA  C    sing N N 140 
ILE CA  CB   sing N N 141 
ILE CA  HA   sing N N 142 
ILE C   O    doub N N 143 
ILE C   OXT  sing N N 144 
ILE CB  CG1  sing N N 145 
ILE CB  CG2  sing N N 146 
ILE CB  HB   sing N N 147 
ILE CG1 CD1  sing N N 148 
ILE CG1 HG12 sing N N 149 
ILE CG1 HG13 sing N N 150 
ILE CG2 HG21 sing N N 151 
ILE CG2 HG22 sing N N 152 
ILE CG2 HG23 sing N N 153 
ILE CD1 HD11 sing N N 154 
ILE CD1 HD12 sing N N 155 
ILE CD1 HD13 sing N N 156 
ILE OXT HXT  sing N N 157 
LEU N   CA   sing N N 158 
LEU N   H    sing N N 159 
LEU N   H2   sing N N 160 
LEU CA  C    sing N N 161 
LEU CA  CB   sing N N 162 
LEU CA  HA   sing N N 163 
LEU C   O    doub N N 164 
LEU C   OXT  sing N N 165 
LEU CB  CG   sing N N 166 
LEU CB  HB2  sing N N 167 
LEU CB  HB3  sing N N 168 
LEU CG  CD1  sing N N 169 
LEU CG  CD2  sing N N 170 
LEU CG  HG   sing N N 171 
LEU CD1 HD11 sing N N 172 
LEU CD1 HD12 sing N N 173 
LEU CD1 HD13 sing N N 174 
LEU CD2 HD21 sing N N 175 
LEU CD2 HD22 sing N N 176 
LEU CD2 HD23 sing N N 177 
LEU OXT HXT  sing N N 178 
LYS N   CA   sing N N 179 
LYS N   H    sing N N 180 
LYS N   H2   sing N N 181 
LYS CA  C    sing N N 182 
LYS CA  CB   sing N N 183 
LYS CA  HA   sing N N 184 
LYS C   O    doub N N 185 
LYS C   OXT  sing N N 186 
LYS CB  CG   sing N N 187 
LYS CB  HB2  sing N N 188 
LYS CB  HB3  sing N N 189 
LYS CG  CD   sing N N 190 
LYS CG  HG2  sing N N 191 
LYS CG  HG3  sing N N 192 
LYS CD  CE   sing N N 193 
LYS CD  HD2  sing N N 194 
LYS CD  HD3  sing N N 195 
LYS CE  NZ   sing N N 196 
LYS CE  HE2  sing N N 197 
LYS CE  HE3  sing N N 198 
LYS NZ  HZ1  sing N N 199 
LYS NZ  HZ2  sing N N 200 
LYS NZ  HZ3  sing N N 201 
LYS OXT HXT  sing N N 202 
PHE N   CA   sing N N 203 
PHE N   H    sing N N 204 
PHE N   H2   sing N N 205 
PHE CA  C    sing N N 206 
PHE CA  CB   sing N N 207 
PHE CA  HA   sing N N 208 
PHE C   O    doub N N 209 
PHE C   OXT  sing N N 210 
PHE CB  CG   sing N N 211 
PHE CB  HB2  sing N N 212 
PHE CB  HB3  sing N N 213 
PHE CG  CD1  doub Y N 214 
PHE CG  CD2  sing Y N 215 
PHE CD1 CE1  sing Y N 216 
PHE CD1 HD1  sing N N 217 
PHE CD2 CE2  doub Y N 218 
PHE CD2 HD2  sing N N 219 
PHE CE1 CZ   doub Y N 220 
PHE CE1 HE1  sing N N 221 
PHE CE2 CZ   sing Y N 222 
PHE CE2 HE2  sing N N 223 
PHE CZ  HZ   sing N N 224 
PHE OXT HXT  sing N N 225 
PRO N   CA   sing N N 226 
PRO N   CD   sing N N 227 
PRO N   H    sing N N 228 
PRO CA  C    sing N N 229 
PRO CA  CB   sing N N 230 
PRO CA  HA   sing N N 231 
PRO C   O    doub N N 232 
PRO C   OXT  sing N N 233 
PRO CB  CG   sing N N 234 
PRO CB  HB2  sing N N 235 
PRO CB  HB3  sing N N 236 
PRO CG  CD   sing N N 237 
PRO CG  HG2  sing N N 238 
PRO CG  HG3  sing N N 239 
PRO CD  HD2  sing N N 240 
PRO CD  HD3  sing N N 241 
PRO OXT HXT  sing N N 242 
SER N   CA   sing N N 243 
SER N   H    sing N N 244 
SER N   H2   sing N N 245 
SER CA  C    sing N N 246 
SER CA  CB   sing N N 247 
SER CA  HA   sing N N 248 
SER C   O    doub N N 249 
SER C   OXT  sing N N 250 
SER CB  OG   sing N N 251 
SER CB  HB2  sing N N 252 
SER CB  HB3  sing N N 253 
SER OG  HG   sing N N 254 
SER OXT HXT  sing N N 255 
SO4 S   O1   doub N N 256 
SO4 S   O2   doub N N 257 
SO4 S   O3   sing N N 258 
SO4 S   O4   sing N N 259 
THR N   CA   sing N N 260 
THR N   H    sing N N 261 
THR N   H2   sing N N 262 
THR CA  C    sing N N 263 
THR CA  CB   sing N N 264 
THR CA  HA   sing N N 265 
THR C   O    doub N N 266 
THR C   OXT  sing N N 267 
THR CB  OG1  sing N N 268 
THR CB  CG2  sing N N 269 
THR CB  HB   sing N N 270 
THR OG1 HG1  sing N N 271 
THR CG2 HG21 sing N N 272 
THR CG2 HG22 sing N N 273 
THR CG2 HG23 sing N N 274 
THR OXT HXT  sing N N 275 
TYR N   CA   sing N N 276 
TYR N   H    sing N N 277 
TYR N   H2   sing N N 278 
TYR CA  C    sing N N 279 
TYR CA  CB   sing N N 280 
TYR CA  HA   sing N N 281 
TYR C   O    doub N N 282 
TYR C   OXT  sing N N 283 
TYR CB  CG   sing N N 284 
TYR CB  HB2  sing N N 285 
TYR CB  HB3  sing N N 286 
TYR CG  CD1  doub Y N 287 
TYR CG  CD2  sing Y N 288 
TYR CD1 CE1  sing Y N 289 
TYR CD1 HD1  sing N N 290 
TYR CD2 CE2  doub Y N 291 
TYR CD2 HD2  sing N N 292 
TYR CE1 CZ   doub Y N 293 
TYR CE1 HE1  sing N N 294 
TYR CE2 CZ   sing Y N 295 
TYR CE2 HE2  sing N N 296 
TYR CZ  OH   sing N N 297 
TYR OH  HH   sing N N 298 
TYR OXT HXT  sing N N 299 
VAL N   CA   sing N N 300 
VAL N   H    sing N N 301 
VAL N   H2   sing N N 302 
VAL CA  C    sing N N 303 
VAL CA  CB   sing N N 304 
VAL CA  HA   sing N N 305 
VAL C   O    doub N N 306 
VAL C   OXT  sing N N 307 
VAL CB  CG1  sing N N 308 
VAL CB  CG2  sing N N 309 
VAL CB  HB   sing N N 310 
VAL CG1 HG11 sing N N 311 
VAL CG1 HG12 sing N N 312 
VAL CG1 HG13 sing N N 313 
VAL CG2 HG21 sing N N 314 
VAL CG2 HG22 sing N N 315 
VAL CG2 HG23 sing N N 316 
VAL OXT HXT  sing N N 317 
# 
_pdbx_audit_support.funding_organization   'Other government' 
_pdbx_audit_support.country                ? 
_pdbx_audit_support.grant_number           ? 
_pdbx_audit_support.ordinal                1 
# 
_pdbx_initial_refinement_model.id               1 
_pdbx_initial_refinement_model.entity_id_list   ? 
_pdbx_initial_refinement_model.type             'experimental model' 
_pdbx_initial_refinement_model.source_name      PDB 
_pdbx_initial_refinement_model.accession_code   5VIZ 
_pdbx_initial_refinement_model.details          ? 
# 
_atom_sites.entry_id                    9M50 
_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]   0.012791 
_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]   0.012791 
_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]   0.012791 
_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 
C 
N 
O 
S 
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
ATOM   1   N N   . GLY A 1 1  ? -27.017 6.246   -12.147 1.00 48.00 ?  1   GLY A N   1 
ATOM   2   C CA  . GLY A 1 1  ? -26.385 5.668   -10.976 1.00 42.04 ?  1   GLY A CA  1 
ATOM   3   C C   . GLY A 1 1  ? -25.630 4.386   -11.270 1.00 39.09 ?  1   GLY A C   1 
ATOM   4   O O   . GLY A 1 1  ? -25.662 3.881   -12.393 1.00 38.66 ?  1   GLY A O   1 
ATOM   5   N N   . ILE A 1 2  ? -24.955 3.850   -10.248 1.00 35.95 ?  2   ILE A N   1 
ATOM   6   C CA  . ILE A 1 2  ? -24.122 2.666   -10.446 1.00 35.69 ?  2   ILE A CA  1 
ATOM   7   C C   . ILE A 1 2  ? -24.957 1.446   -10.815 1.00 32.86 ?  2   ILE A C   1 
ATOM   8   O O   . ILE A 1 2  ? -24.502 0.582   -11.576 1.00 31.51 ?  2   ILE A O   1 
ATOM   9   C CB  . ILE A 1 2  ? -23.202 2.412   -9.234  1.00 32.50 ?  2   ILE A CB  1 
ATOM   10  C CG1 . ILE A 1 2  ? -22.126 1.386   -9.595  1.00 33.15 ?  2   ILE A CG1 1 
ATOM   11  C CG2 . ILE A 1 2  ? -24.002 1.949   -8.016  1.00 34.01 ?  2   ILE A CG2 1 
ATOM   12  C CD1 . ILE A 1 2  ? -21.113 1.164   -8.505  1.00 33.52 ?  2   ILE A CD1 1 
ATOM   13  N N   . VAL A 1 3  ? -26.173 1.338   -10.277 1.00 32.46 ?  3   VAL A N   1 
ATOM   14  C CA  . VAL A 1 3  ? -27.001 0.173   -10.568 1.00 35.64 ?  3   VAL A CA  1 
ATOM   15  C C   . VAL A 1 3  ? -27.379 0.136   -12.042 1.00 36.27 ?  3   VAL A C   1 
ATOM   16  O O   . VAL A 1 3  ? -27.340 -0.922  -12.682 1.00 33.48 ?  3   VAL A O   1 
ATOM   17  C CB  . VAL A 1 3  ? -28.232 0.138   -9.647  1.00 37.71 ?  3   VAL A CB  1 
ATOM   18  C CG1 . VAL A 1 3  ? -29.123 -1.043  -9.998  1.00 38.90 ?  3   VAL A CG1 1 
ATOM   19  C CG2 . VAL A 1 3  ? -27.792 0.058   -8.202  1.00 38.32 ?  3   VAL A CG2 1 
ATOM   20  N N   . GLU A 1 4  ? -27.735 1.289   -12.610 1.00 35.79 ?  4   GLU A N   1 
ATOM   21  C CA  . GLU A 1 4  ? -28.107 1.326   -14.018 1.00 34.82 ?  4   GLU A CA  1 
ATOM   22  C C   . GLU A 1 4  ? -26.922 1.024   -14.924 1.00 33.63 ?  4   GLU A C   1 
ATOM   23  O O   . GLU A 1 4  ? -27.101 0.440   -15.999 1.00 36.54 ?  4   GLU A O   1 
ATOM   24  C CB  . GLU A 1 4  ? -28.731 2.678   -14.372 1.00 38.52 ?  4   GLU A CB  1 
ATOM   25  C CG  . GLU A 1 4  ? -30.088 2.940   -13.720 1.00 49.15 ?  4   GLU A CG  1 
ATOM   26  C CD  . GLU A 1 4  ? -29.985 3.288   -12.241 1.00 53.28 ?  4   GLU A CD  1 
ATOM   27  O OE1 . GLU A 1 4  ? -28.883 3.667   -11.789 1.00 51.56 ?  4   GLU A OE1 1 
ATOM   28  O OE2 . GLU A 1 4  ? -31.007 3.179   -11.528 1.00 60.97 -1 4   GLU A OE2 1 
ATOM   29  N N   . GLN A 1 5  ? -25.712 1.409   -14.519 1.00 30.99 ?  5   GLN A N   1 
ATOM   30  C CA  . GLN A 1 5  ? -24.544 1.215   -15.371 1.00 30.33 ?  5   GLN A CA  1 
ATOM   31  C C   . GLN A 1 5  ? -23.877 -0.140  -15.189 1.00 29.34 ?  5   GLN A C   1 
ATOM   32  O O   . GLN A 1 5  ? -23.211 -0.618  -16.118 1.00 32.19 ?  5   GLN A O   1 
ATOM   33  C CB  . GLN A 1 5  ? -23.509 2.321   -15.142 1.00 32.02 ?  5   GLN A CB  1 
ATOM   34  C CG  . GLN A 1 5  ? -24.015 3.724   -15.453 1.00 33.92 ?  5   GLN A CG  1 
ATOM   35  C CD  . GLN A 1 5  ? -24.700 3.828   -16.812 1.00 35.26 ?  5   GLN A CD  1 
ATOM   36  O OE1 . GLN A 1 5  ? -24.256 3.239   -17.804 1.00 32.79 ?  5   GLN A OE1 1 
ATOM   37  N NE2 . GLN A 1 5  ? -25.794 4.580   -16.862 1.00 37.48 ?  5   GLN A NE2 1 
ATOM   38  N N   . CYS A 1 6  ? -24.037 -0.772  -14.024 1.00 29.18 ?  6   CYS A N   1 
ATOM   39  C CA  . CYS A 1 6  ? -23.295 -1.979  -13.703 1.00 28.45 ?  6   CYS A CA  1 
ATOM   40  C C   . CYS A 1 6  ? -24.151 -3.189  -13.399 1.00 28.10 ?  6   CYS A C   1 
ATOM   41  O O   . CYS A 1 6  ? -23.639 -4.310  -13.480 1.00 29.30 ?  6   CYS A O   1 
ATOM   42  C CB  . CYS A 1 6  ? -22.358 -1.731  -12.516 1.00 26.34 ?  6   CYS A CB  1 
ATOM   43  S SG  . CYS A 1 6  ? -20.903 -0.841  -13.037 1.00 30.73 ?  6   CYS A SG  1 
ATOM   44  N N   . CYS A 1 7  ? -25.420 -3.007  -13.049 1.00 28.48 ?  7   CYS A N   1 
ATOM   45  C CA  . CYS A 1 7  ? -26.307 -4.121  -12.747 1.00 29.95 ?  7   CYS A CA  1 
ATOM   46  C C   . CYS A 1 7  ? -27.302 -4.391  -13.869 1.00 31.38 ?  7   CYS A C   1 
ATOM   47  O O   . CYS A 1 7  ? -27.387 -5.520  -14.362 1.00 33.52 ?  7   CYS A O   1 
ATOM   48  C CB  . CYS A 1 7  ? -27.036 -3.864  -11.425 1.00 31.57 ?  7   CYS A CB  1 
ATOM   49  S SG  . CYS A 1 7  ? -28.369 -5.015  -11.080 1.00 36.15 ?  7   CYS A SG  1 
ATOM   50  N N   . THR A 1 8  ? -28.059 -3.374  -14.290 1.00 31.64 ?  8   THR A N   1 
ATOM   51  C CA  . THR A 1 8  ? -28.993 -3.547  -15.397 1.00 33.04 ?  8   THR A CA  1 
ATOM   52  C C   . THR A 1 8  ? -28.302 -3.483  -16.755 1.00 32.60 ?  8   THR A C   1 
ATOM   53  O O   . THR A 1 8  ? -28.887 -3.908  -17.757 1.00 36.42 ?  8   THR A O   1 
ATOM   54  C CB  . THR A 1 8  ? -30.152 -2.554  -15.281 1.00 34.88 ?  8   THR A CB  1 
ATOM   55  O OG1 . THR A 1 8  ? -29.650 -1.217  -15.355 1.00 41.80 ?  8   THR A OG1 1 
ATOM   56  C CG2 . THR A 1 8  ? -30.869 -2.740  -13.951 1.00 38.27 ?  8   THR A CG2 1 
ATOM   57  N N   . SER A 1 9  ? -27.084 -2.953  -16.805 1.00 30.48 ?  9   SER A N   1 
ATOM   58  C CA  A SER A 1 9  ? -26.227 -3.042  -17.977 0.57 31.49 ?  9   SER A CA  1 
ATOM   59  C CA  B SER A 1 9  ? -26.219 -3.017  -17.973 0.43 31.52 ?  9   SER A CA  1 
ATOM   60  C C   . SER A 1 9  ? -24.867 -3.568  -17.538 1.00 29.47 ?  9   SER A C   1 
ATOM   61  O O   . SER A 1 9  ? -24.594 -3.727  -16.346 1.00 28.99 ?  9   SER A O   1 
ATOM   62  C CB  A SER A 1 9  ? -26.095 -1.692  -18.700 0.57 32.58 ?  9   SER A CB  1 
ATOM   63  C CB  B SER A 1 9  ? -26.056 -1.639  -18.631 0.43 32.59 ?  9   SER A CB  1 
ATOM   64  O OG  A SER A 1 9  ? -25.308 -0.778  -17.957 0.57 30.05 ?  9   SER A OG  1 
ATOM   65  O OG  B SER A 1 9  ? -27.313 -1.097  -18.997 0.43 34.97 ?  9   SER A OG  1 
ATOM   66  N N   . ILE A 1 10 ? -24.007 -3.858  -18.509 1.00 28.01 ?  10  ILE A N   1 
ATOM   67  C CA  . ILE A 1 10 ? -22.719 -4.478  -18.202 1.00 27.40 ?  10  ILE A CA  1 
ATOM   68  C C   . ILE A 1 10 ? -21.765 -3.438  -17.632 1.00 27.69 ?  10  ILE A C   1 
ATOM   69  O O   . ILE A 1 10 ? -21.580 -2.359  -18.209 1.00 29.53 ?  10  ILE A O   1 
ATOM   70  C CB  . ILE A 1 10 ? -22.128 -5.168  -19.441 1.00 28.32 ?  10  ILE A CB  1 
ATOM   71  C CG1 . ILE A 1 10 ? -23.093 -6.232  -19.963 1.00 29.17 ?  10  ILE A CG1 1 
ATOM   72  C CG2 . ILE A 1 10 ? -20.787 -5.798  -19.101 1.00 32.64 ?  10  ILE A CG2 1 
ATOM   73  C CD1 . ILE A 1 10 ? -22.574 -6.990  -21.163 1.00 34.81 ?  10  ILE A CD1 1 
ATOM   74  N N   . CYS A 1 11 ? -21.142 -3.778  -16.505 1.00 28.57 ?  11  CYS A N   1 
ATOM   75  C CA  . CYS A 1 11 ? -20.234 -2.891  -15.797 1.00 26.95 ?  11  CYS A CA  1 
ATOM   76  C C   . CYS A 1 11 ? -18.907 -2.773  -16.550 1.00 29.31 ?  11  CYS A C   1 
ATOM   77  O O   . CYS A 1 11 ? -18.638 -3.494  -17.515 1.00 30.97 ?  11  CYS A O   1 
ATOM   78  C CB  . CYS A 1 11 ? -19.992 -3.443  -14.393 1.00 28.14 ?  11  CYS A CB  1 
ATOM   79  S SG  . CYS A 1 11 ? -19.451 -2.287  -13.110 1.00 31.14 ?  11  CYS A SG  1 
ATOM   80  N N   . SER A 1 12 ? -18.071 -1.840  -16.090 1.00 28.15 ?  12  SER A N   1 
ATOM   81  C CA  . SER A 1 12 ? -16.726 -1.657  -16.616 1.00 28.86 ?  12  SER A CA  1 
ATOM   82  C C   . SER A 1 12 ? -15.830 -1.163  -15.491 1.00 29.16 ?  12  SER A C   1 
ATOM   83  O O   . SER A 1 12 ? -16.303 -0.623  -14.487 1.00 26.44 ?  12  SER A O   1 
ATOM   84  C CB  . SER A 1 12 ? -16.696 -0.648  -17.768 1.00 28.30 ?  12  SER A CB  1 
ATOM   85  O OG  . SER A 1 12 ? -16.925 0.662   -17.289 1.00 30.64 ?  12  SER A OG  1 
ATOM   86  N N   . LEU A 1 13 ? -14.520 -1.354  -15.665 1.00 28.69 ?  13  LEU A N   1 
ATOM   87  C CA  . LEU A 1 13 ? -13.577 -0.857  -14.671 1.00 26.98 ?  13  LEU A CA  1 
ATOM   88  C C   . LEU A 1 13 ? -13.656 0.660   -14.553 1.00 29.02 ?  13  LEU A C   1 
ATOM   89  O O   . LEU A 1 13 ? -13.619 1.200   -13.440 1.00 28.07 ?  13  LEU A O   1 
ATOM   90  C CB  . LEU A 1 13 ? -12.158 -1.319  -15.000 1.00 28.08 ?  13  LEU A CB  1 
ATOM   91  C CG  . LEU A 1 13 ? -11.081 -0.963  -13.974 1.00 27.43 ?  13  LEU A CG  1 
ATOM   92  C CD1 . LEU A 1 13 ? -11.450 -1.440  -12.599 1.00 31.24 ?  13  LEU A CD1 1 
ATOM   93  C CD2 . LEU A 1 13 ? -9.766  -1.571  -14.403 1.00 28.71 ?  13  LEU A CD2 1 
ATOM   94  N N   . TYR A 1 14 ? -13.801 1.357   -15.687 1.00 29.86 ?  14  TYR A N   1 
ATOM   95  C CA  . TYR A 1 14 ? -13.960 2.810   -15.668 1.00 33.72 ?  14  TYR A CA  1 
ATOM   96  C C   . TYR A 1 14 ? -15.140 3.220   -14.800 1.00 33.88 ?  14  TYR A C   1 
ATOM   97  O O   . TYR A 1 14 ? -15.046 4.165   -14.009 1.00 35.06 ?  14  TYR A O   1 
ATOM   98  C CB  . TYR A 1 14 ? -14.150 3.340   -17.093 1.00 38.24 ?  14  TYR A CB  1 
ATOM   99  C CG  . TYR A 1 14 ? -14.411 4.834   -17.179 1.00 41.82 ?  14  TYR A CG  1 
ATOM   100 C CD1 . TYR A 1 14 ? -15.667 5.369   -16.893 1.00 40.67 ?  14  TYR A CD1 1 
ATOM   101 C CD2 . TYR A 1 14 ? -13.409 5.709   -17.575 1.00 44.60 ?  14  TYR A CD2 1 
ATOM   102 C CE1 . TYR A 1 14 ? -15.905 6.728   -16.971 1.00 41.68 ?  14  TYR A CE1 1 
ATOM   103 C CE2 . TYR A 1 14 ? -13.642 7.073   -17.661 1.00 46.96 ?  14  TYR A CE2 1 
ATOM   104 C CZ  . TYR A 1 14 ? -14.892 7.575   -17.350 1.00 48.27 ?  14  TYR A CZ  1 
ATOM   105 O OH  . TYR A 1 14 ? -15.133 8.928   -17.439 1.00 53.89 ?  14  TYR A OH  1 
ATOM   106 N N   . GLN A 1 15 ? -16.275 2.535   -14.956 1.00 29.83 ?  15  GLN A N   1 
ATOM   107 C CA  . GLN A 1 15 ? -17.463 2.902   -14.195 1.00 32.83 ?  15  GLN A CA  1 
ATOM   108 C C   . GLN A 1 15 ? -17.276 2.641   -12.709 1.00 31.07 ?  15  GLN A C   1 
ATOM   109 O O   . GLN A 1 15 ? -17.684 3.459   -11.876 1.00 33.29 ?  15  GLN A O   1 
ATOM   110 C CB  A GLN A 1 15 ? -18.686 2.159   -14.735 0.46 33.47 ?  15  GLN A CB  1 
ATOM   111 C CB  B GLN A 1 15 ? -18.690 2.165   -14.733 0.54 33.49 ?  15  GLN A CB  1 
ATOM   112 C CG  . GLN A 1 15 ? -19.162 2.660   -16.086 1.00 36.45 ?  15  GLN A CG  1 
ATOM   113 C CD  A GLN A 1 15 ? -19.535 4.129   -16.052 0.46 38.41 ?  15  GLN A CD  1 
ATOM   114 C CD  B GLN A 1 15 ? -19.797 4.032   -16.021 0.54 38.47 ?  15  GLN A CD  1 
ATOM   115 O OE1 A GLN A 1 15 ? -19.933 4.658   -15.012 0.46 39.98 ?  15  GLN A OE1 1 
ATOM   116 O OE1 B GLN A 1 15 ? -20.735 4.260   -15.255 0.54 42.08 ?  15  GLN A OE1 1 
ATOM   117 N NE2 A GLN A 1 15 ? -19.400 4.800   -17.190 0.46 39.32 ?  15  GLN A NE2 1 
ATOM   118 N NE2 B GLN A 1 15 ? -19.288 4.958   -16.825 0.54 39.32 ?  15  GLN A NE2 1 
ATOM   119 N N   . LEU A 1 16 ? -16.673 1.506   -12.351 1.00 26.51 ?  16  LEU A N   1 
ATOM   120 C CA  . LEU A 1 16 ? -16.435 1.236   -10.939 1.00 26.97 ?  16  LEU A CA  1 
ATOM   121 C C   . LEU A 1 16 ? -15.536 2.296   -10.325 1.00 26.64 ?  16  LEU A C   1 
ATOM   122 O O   . LEU A 1 16 ? -15.812 2.792   -9.228  1.00 26.94 ?  16  LEU A O   1 
ATOM   123 C CB  . LEU A 1 16 ? -15.818 -0.149  -10.759 1.00 28.72 ?  16  LEU A CB  1 
ATOM   124 C CG  . LEU A 1 16 ? -16.729 -1.344  -11.025 1.00 26.98 ?  16  LEU A CG  1 
ATOM   125 C CD1 . LEU A 1 16 ? -15.907 -2.623  -11.035 1.00 29.74 ?  16  LEU A CD1 1 
ATOM   126 C CD2 . LEU A 1 16 ? -17.852 -1.440  -10.004 1.00 27.80 ?  16  LEU A CD2 1 
ATOM   127 N N   . GLU A 1 17 ? -14.461 2.666   -11.023 1.00 25.96 ?  17  GLU A N   1 
ATOM   128 C CA  . GLU A 1 17 ? -13.524 3.628   -10.457 1.00 25.88 ?  17  GLU A CA  1 
ATOM   129 C C   . GLU A 1 17 ? -14.132 5.016   -10.307 1.00 28.27 ?  17  GLU A C   1 
ATOM   130 O O   . GLU A 1 17 ? -13.595 5.831   -9.550  1.00 31.57 ?  17  GLU A O   1 
ATOM   131 C CB  . GLU A 1 17 ? -12.210 3.645   -11.240 1.00 26.60 ?  17  GLU A CB  1 
ATOM   132 C CG  . GLU A 1 17 ? -11.375 2.391   -11.005 1.00 27.40 ?  17  GLU A CG  1 
ATOM   133 C CD  . GLU A 1 17 ? -9.939  2.544   -11.453 1.00 32.23 ?  17  GLU A CD  1 
ATOM   134 O OE1 . GLU A 1 17 ? -9.676  3.354   -12.364 1.00 31.75 ?  17  GLU A OE1 1 
ATOM   135 O OE2 . GLU A 1 17 ? -9.058  1.869   -10.876 1.00 33.63 -1 17  GLU A OE2 1 
ATOM   136 N N   . ASN A 1 18 ? -15.242 5.298   -10.996 1.00 29.35 ?  18  ASN A N   1 
ATOM   137 C CA  . ASN A 1 18 ? -15.932 6.566   -10.785 1.00 31.86 ?  18  ASN A CA  1 
ATOM   138 C C   . ASN A 1 18 ? -16.407 6.704   -9.349  1.00 31.53 ?  18  ASN A C   1 
ATOM   139 O O   . ASN A 1 18 ? -16.588 7.825   -8.862  1.00 33.91 ?  18  ASN A O   1 
ATOM   140 C CB  . ASN A 1 18 ? -17.141 6.674   -11.713 1.00 33.17 ?  18  ASN A CB  1 
ATOM   141 C CG  . ASN A 1 18 ? -16.771 7.111   -13.104 1.00 38.63 ?  18  ASN A CG  1 
ATOM   142 O OD1 . ASN A 1 18 ? -15.721 7.715   -13.320 1.00 42.59 ?  18  ASN A OD1 1 
ATOM   143 N ND2 . ASN A 1 18 ? -17.641 6.816   -14.064 1.00 41.69 ?  18  ASN A ND2 1 
ATOM   144 N N   . TYR A 1 19 ? -16.624 5.584   -8.666  1.00 29.23 ?  19  TYR A N   1 
ATOM   145 C CA  . TYR A 1 19 ? -17.175 5.586   -7.319  1.00 31.66 ?  19  TYR A CA  1 
ATOM   146 C C   . TYR A 1 19 ? -16.135 5.333   -6.236  1.00 32.16 ?  19  TYR A C   1 
ATOM   147 O O   . TYR A 1 19 ? -16.500 5.262   -5.060  1.00 33.66 ?  19  TYR A O   1 
ATOM   148 C CB  . TYR A 1 19 ? -18.337 4.590   -7.224  1.00 29.04 ?  19  TYR A CB  1 
ATOM   149 C CG  . TYR A 1 19 ? -19.462 4.959   -8.165  1.00 32.95 ?  19  TYR A CG  1 
ATOM   150 C CD1 . TYR A 1 19 ? -20.386 5.933   -7.821  1.00 36.35 ?  19  TYR A CD1 1 
ATOM   151 C CD2 . TYR A 1 19 ? -19.578 4.357   -9.410  1.00 32.97 ?  19  TYR A CD2 1 
ATOM   152 C CE1 . TYR A 1 19 ? -21.405 6.290   -8.683  1.00 37.77 ?  19  TYR A CE1 1 
ATOM   153 C CE2 . TYR A 1 19 ? -20.594 4.708   -10.281 1.00 34.88 ?  19  TYR A CE2 1 
ATOM   154 C CZ  . TYR A 1 19 ? -21.505 5.671   -9.910  1.00 38.77 ?  19  TYR A CZ  1 
ATOM   155 O OH  . TYR A 1 19 ? -22.520 6.025   -10.769 1.00 47.12 ?  19  TYR A OH  1 
ATOM   156 N N   . CYS A 1 20 ? -14.859 5.201   -6.589  1.00 29.69 ?  20  CYS A N   1 
ATOM   157 C CA  . CYS A 1 20 ? -13.843 5.104   -5.554  1.00 31.62 ?  20  CYS A CA  1 
ATOM   158 C C   . CYS A 1 20 ? -13.641 6.462   -4.893  1.00 34.21 ?  20  CYS A C   1 
ATOM   159 O O   . CYS A 1 20 ? -13.887 7.517   -5.487  1.00 35.58 ?  20  CYS A O   1 
ATOM   160 C CB  . CYS A 1 20 ? -12.508 4.625   -6.123  1.00 33.32 ?  20  CYS A CB  1 
ATOM   161 S SG  . CYS A 1 20 ? -12.501 3.003   -6.931  1.00 30.94 ?  20  CYS A SG  1 
ATOM   162 N N   . GLY A 1 21 ? -13.180 6.428   -3.647  1.00 36.55 ?  21  GLY A N   1 
ATOM   163 C CA  . GLY A 1 21 ? -12.975 7.641   -2.877  1.00 39.93 ?  21  GLY A CA  1 
ATOM   164 C C   . GLY A 1 21 ? -11.660 8.335   -3.177  1.00 50.68 ?  21  GLY A C   1 
ATOM   165 O O   . GLY A 1 21 ? -10.795 7.791   -3.865  1.00 52.30 ?  21  GLY A O   1 
ATOM   166 O OXT . GLY A 1 21 ? -11.425 9.462   -2.736  1.00 63.99 -1 21  GLY A OXT 1 
ATOM   167 N N   . PHE B 2 1  ? -12.803 -9.380  -14.071 1.00 44.13 ?  1   PHE B N   1 
ATOM   168 C CA  . PHE B 2 1  ? -14.011 -9.853  -13.403 1.00 45.29 ?  1   PHE B CA  1 
ATOM   169 C C   . PHE B 2 1  ? -15.066 -8.754  -13.360 1.00 42.19 ?  1   PHE B C   1 
ATOM   170 O O   . PHE B 2 1  ? -16.184 -8.964  -12.889 1.00 45.41 ?  1   PHE B O   1 
ATOM   171 C CB  . PHE B 2 1  ? -13.692 -10.336 -11.984 1.00 46.06 ?  1   PHE B CB  1 
ATOM   172 C CG  . PHE B 2 1  ? -13.148 -9.263  -11.078 1.00 44.29 ?  1   PHE B CG  1 
ATOM   173 C CD1 . PHE B 2 1  ? -11.810 -8.909  -11.128 1.00 44.03 ?  1   PHE B CD1 1 
ATOM   174 C CD2 . PHE B 2 1  ? -13.972 -8.620  -10.169 1.00 40.44 ?  1   PHE B CD2 1 
ATOM   175 C CE1 . PHE B 2 1  ? -11.304 -7.930  -10.294 1.00 46.47 ?  1   PHE B CE1 1 
ATOM   176 C CE2 . PHE B 2 1  ? -13.468 -7.639  -9.328  1.00 42.78 ?  1   PHE B CE2 1 
ATOM   177 C CZ  . PHE B 2 1  ? -12.139 -7.292  -9.397  1.00 43.12 ?  1   PHE B CZ  1 
ATOM   178 N N   . VAL B 2 2  ? -14.701 -7.575  -13.870 1.00 42.39 ?  2   VAL B N   1 
ATOM   179 C CA  . VAL B 2 2  ? -15.573 -6.407  -13.777 1.00 34.40 ?  2   VAL B CA  1 
ATOM   180 C C   . VAL B 2 2  ? -16.484 -6.232  -14.985 1.00 36.50 ?  2   VAL B C   1 
ATOM   181 O O   . VAL B 2 2  ? -17.425 -5.426  -14.925 1.00 34.98 ?  2   VAL B O   1 
ATOM   182 C CB  . VAL B 2 2  ? -14.735 -5.145  -13.493 1.00 36.18 ?  2   VAL B CB  1 
ATOM   183 C CG1 . VAL B 2 2  ? -13.973 -5.315  -12.192 1.00 38.74 ?  2   VAL B CG1 1 
ATOM   184 C CG2 . VAL B 2 2  ? -13.769 -4.884  -14.636 1.00 41.39 ?  2   VAL B CG2 1 
ATOM   185 N N   . ASN B 2 3  ? -16.252 -6.963  -16.070 1.00 35.17 ?  3   ASN B N   1 
ATOM   186 C CA  . ASN B 2 3  ? -17.008 -6.764  -17.304 1.00 36.98 ?  3   ASN B CA  1 
ATOM   187 C C   . ASN B 2 3  ? -18.165 -7.760  -17.388 1.00 39.85 ?  3   ASN B C   1 
ATOM   188 O O   . ASN B 2 3  ? -18.206 -8.659  -18.227 1.00 42.74 ?  3   ASN B O   1 
ATOM   189 C CB  . ASN B 2 3  ? -16.080 -6.839  -18.510 1.00 39.23 ?  3   ASN B CB  1 
ATOM   190 C CG  . ASN B 2 3  ? -14.960 -5.821  -18.438 1.00 37.84 ?  3   ASN B CG  1 
ATOM   191 O OD1 . ASN B 2 3  ? -15.187 -4.623  -18.597 1.00 35.14 ?  3   ASN B OD1 1 
ATOM   192 N ND2 . ASN B 2 3  ? -13.743 -6.293  -18.194 1.00 44.80 ?  3   ASN B ND2 1 
ATOM   193 N N   . GLN B 2 4  ? -19.125 -7.564  -16.489 1.00 34.42 ?  4   GLN B N   1 
ATOM   194 C CA  . GLN B 2 4  ? -20.325 -8.387  -16.433 1.00 35.22 ?  4   GLN B CA  1 
ATOM   195 C C   . GLN B 2 4  ? -21.391 -7.610  -15.675 1.00 30.54 ?  4   GLN B C   1 
ATOM   196 O O   . GLN B 2 4  ? -21.139 -6.520  -15.159 1.00 29.10 ?  4   GLN B O   1 
ATOM   197 C CB  . GLN B 2 4  ? -20.042 -9.732  -15.755 1.00 37.91 ?  4   GLN B CB  1 
ATOM   198 C CG  . GLN B 2 4  ? -19.390 -9.601  -14.390 1.00 39.92 ?  4   GLN B CG  1 
ATOM   199 C CD  . GLN B 2 4  ? -19.192 -10.940 -13.701 1.00 43.25 ?  4   GLN B CD  1 
ATOM   200 O OE1 . GLN B 2 4  ? -20.048 -11.822 -13.772 1.00 46.63 ?  4   GLN B OE1 1 
ATOM   201 N NE2 . GLN B 2 4  ? -18.057 -11.096 -13.031 1.00 47.29 ?  4   GLN B NE2 1 
ATOM   202 N N   . HIS B 2 5  ? -22.594 -8.175  -15.630 1.00 31.66 ?  5   HIS B N   1 
ATOM   203 C CA  . HIS B 2 5  ? -23.633 -7.621  -14.774 1.00 31.19 ?  5   HIS B CA  1 
ATOM   204 C C   . HIS B 2 5  ? -23.295 -7.919  -13.321 1.00 30.94 ?  5   HIS B C   1 
ATOM   205 O O   . HIS B 2 5  ? -23.108 -9.079  -12.943 1.00 34.80 ?  5   HIS B O   1 
ATOM   206 C CB  . HIS B 2 5  ? -24.983 -8.241  -15.120 1.00 32.66 ?  5   HIS B CB  1 
ATOM   207 C CG  . HIS B 2 5  ? -25.491 -7.869  -16.476 1.00 33.99 ?  5   HIS B CG  1 
ATOM   208 N ND1 . HIS B 2 5  ? -25.391 -8.708  -17.564 1.00 39.24 ?  5   HIS B ND1 1 
ATOM   209 C CD2 . HIS B 2 5  ? -26.115 -6.752  -16.920 1.00 35.06 ?  5   HIS B CD2 1 
ATOM   210 C CE1 . HIS B 2 5  ? -25.926 -8.123  -18.621 1.00 38.47 ?  5   HIS B CE1 1 
ATOM   211 N NE2 . HIS B 2 5  ? -26.369 -6.932  -18.256 1.00 38.83 ?  5   HIS B NE2 1 
ATOM   212 N N   . LEU B 2 6  ? -23.209 -6.869  -12.507 1.00 28.25 ?  6   LEU B N   1 
ATOM   213 C CA  . LEU B 2 6  ? -22.889 -6.976  -11.089 1.00 29.50 ?  6   LEU B CA  1 
ATOM   214 C C   . LEU B 2 6  ? -24.013 -6.319  -10.300 1.00 31.82 ?  6   LEU B C   1 
ATOM   215 O O   . LEU B 2 6  ? -24.221 -5.106  -10.409 1.00 30.73 ?  6   LEU B O   1 
ATOM   216 C CB  . LEU B 2 6  ? -21.565 -6.269  -10.790 1.00 28.47 ?  6   LEU B CB  1 
ATOM   217 C CG  . LEU B 2 6  ? -20.294 -6.722  -11.512 1.00 29.09 ?  6   LEU B CG  1 
ATOM   218 C CD1 . LEU B 2 6  ? -19.184 -5.711  -11.311 1.00 29.99 ?  6   LEU B CD1 1 
ATOM   219 C CD2 . LEU B 2 6  ? -19.853 -8.086  -11.009 1.00 35.69 ?  6   LEU B CD2 1 
ATOM   220 N N   . CYS B 2 7  ? -24.723 -7.106  -9.494  1.00 31.48 ?  7   CYS B N   1 
ATOM   221 C CA  . CYS B 2 7  ? -25.880 -6.605  -8.771  1.00 32.97 ?  7   CYS B CA  1 
ATOM   222 C C   . CYS B 2 7  ? -25.772 -6.935  -7.293  1.00 34.66 ?  7   CYS B C   1 
ATOM   223 O O   . CYS B 2 7  ? -25.217 -7.966  -6.907  1.00 35.75 ?  7   CYS B O   1 
ATOM   224 C CB  . CYS B 2 7  ? -27.182 -7.199  -9.312  1.00 35.35 ?  7   CYS B CB  1 
ATOM   225 S SG  . CYS B 2 7  ? -27.478 -6.849  -11.059 1.00 38.80 ?  7   CYS B SG  1 
ATOM   226 N N   . GLY B 2 8  ? -26.319 -6.044  -6.473  1.00 32.55 ?  8   GLY B N   1 
ATOM   227 C CA  . GLY B 2 8  ? -26.430 -6.326  -5.051  1.00 31.51 ?  8   GLY B CA  1 
ATOM   228 C C   . GLY B 2 8  ? -25.067 -6.465  -4.409  1.00 28.55 ?  8   GLY B C   1 
ATOM   229 O O   . GLY B 2 8  ? -24.158 -5.662  -4.637  1.00 27.82 ?  8   GLY B O   1 
ATOM   230 N N   . SER B 2 9  ? -24.915 -7.507  -3.588  1.00 29.51 ?  9   SER B N   1 
ATOM   231 C CA  . SER B 2 9  ? -23.644 -7.707  -2.904  1.00 27.55 ?  9   SER B CA  1 
ATOM   232 C C   . SER B 2 9  ? -22.503 -7.949  -3.875  1.00 26.42 ?  9   SER B C   1 
ATOM   233 O O   . SER B 2 9  ? -21.349 -7.664  -3.537  1.00 27.54 ?  9   SER B O   1 
ATOM   234 C CB  . SER B 2 9  ? -23.731 -8.880  -1.935  1.00 29.78 ?  9   SER B CB  1 
ATOM   235 O OG  . SER B 2 9  ? -23.961 -10.102 -2.618  1.00 32.51 ?  9   SER B OG  1 
ATOM   236 N N   . HIS B 2 10 ? -22.801 -8.456  -5.076  1.00 28.24 ?  10  HIS B N   1 
ATOM   237 C CA  . HIS B 2 10 ? -21.762 -8.687  -6.074  1.00 28.09 ?  10  HIS B CA  1 
ATOM   238 C C   . HIS B 2 10 ? -21.128 -7.369  -6.496  1.00 27.51 ?  10  HIS B C   1 
ATOM   239 O O   . HIS B 2 10 ? -19.912 -7.290  -6.707  1.00 28.90 ?  10  HIS B O   1 
ATOM   240 C CB  . HIS B 2 10 ? -22.347 -9.358  -7.326  1.00 31.65 ?  10  HIS B CB  1 
ATOM   241 C CG  . HIS B 2 10 ? -23.207 -10.565 -7.068  1.00 39.74 ?  10  HIS B CG  1 
ATOM   242 N ND1 . HIS B 2 10 ? -23.615 -10.964 -5.811  1.00 42.53 ?  10  HIS B ND1 1 
ATOM   243 C CD2 . HIS B 2 10 ? -23.750 -11.457 -7.933  1.00 39.29 ?  10  HIS B CD2 1 
ATOM   244 C CE1 . HIS B 2 10 ? -24.365 -12.047 -5.912  1.00 43.24 ?  10  HIS B CE1 1 
ATOM   245 N NE2 . HIS B 2 10 ? -24.455 -12.373 -7.190  1.00 46.65 ?  10  HIS B NE2 1 
ATOM   246 N N   . LEU B 2 11 ? -21.951 -6.332  -6.652  1.00 25.61 ?  11  LEU B N   1 
ATOM   247 C CA  . LEU B 2 11 ? -21.453 -5.026  -7.064  1.00 25.52 ?  11  LEU B CA  1 
ATOM   248 C C   . LEU B 2 11 ? -20.652 -4.375  -5.951  1.00 23.47 ?  11  LEU B C   1 
ATOM   249 O O   . LEU B 2 11 ? -19.590 -3.786  -6.187  1.00 24.93 ?  11  LEU B O   1 
ATOM   250 C CB  . LEU B 2 11 ? -22.639 -4.148  -7.459  1.00 26.28 ?  11  LEU B CB  1 
ATOM   251 C CG  . LEU B 2 11 ? -22.343 -2.712  -7.892  1.00 23.82 ?  11  LEU B CG  1 
ATOM   252 C CD1 . LEU B 2 11 ? -21.240 -2.666  -8.930  1.00 26.92 ?  11  LEU B CD1 1 
ATOM   253 C CD2 . LEU B 2 11 ? -23.622 -2.089  -8.427  1.00 27.56 ?  11  LEU B CD2 1 
ATOM   254 N N   . VAL B 2 12 ? -21.138 -4.485  -4.725  1.00 24.72 ?  12  VAL B N   1 
ATOM   255 C CA  . VAL B 2 12 ? -20.422 -3.912  -3.600  1.00 24.00 ?  12  VAL B CA  1 
ATOM   256 C C   . VAL B 2 12 ? -19.069 -4.607  -3.422  1.00 26.83 ?  12  VAL B C   1 
ATOM   257 O O   . VAL B 2 12 ? -18.047 -3.963  -3.142  1.00 25.89 ?  12  VAL B O   1 
ATOM   258 C CB  . VAL B 2 12 ? -21.336 -3.996  -2.367  1.00 28.99 ?  12  VAL B CB  1 
ATOM   259 C CG1 . VAL B 2 12 ? -20.573 -3.928  -1.163  1.00 34.34 ?  12  VAL B CG1 1 
ATOM   260 C CG2 . VAL B 2 12 ? -22.371 -2.873  -2.406  1.00 30.71 ?  12  VAL B CG2 1 
ATOM   261 N N   . GLU B 2 13 ? -19.035 -5.924  -3.636  1.00 22.45 ?  13  GLU B N   1 
ATOM   262 C CA  . GLU B 2 13 ? -17.789 -6.676  -3.553  1.00 25.89 ?  13  GLU B CA  1 
ATOM   263 C C   . GLU B 2 13 ? -16.797 -6.236  -4.626  1.00 26.25 ?  13  GLU B C   1 
ATOM   264 O O   . GLU B 2 13 ? -15.592 -6.132  -4.364  1.00 26.42 ?  13  GLU B O   1 
ATOM   265 C CB  . GLU B 2 13 ? -18.113 -8.165  -3.654  1.00 28.32 ?  13  GLU B CB  1 
ATOM   266 C CG  . GLU B 2 13 ? -16.993 -9.081  -4.067  1.00 34.42 ?  13  GLU B CG  1 
ATOM   267 C CD  . GLU B 2 13 ? -17.473 -10.522 -4.171  1.00 40.14 ?  13  GLU B CD  1 
ATOM   268 O OE1 . GLU B 2 13 ? -18.143 -10.988 -3.222  1.00 37.27 ?  13  GLU B OE1 1 
ATOM   269 O OE2 . GLU B 2 13 ? -17.204 -11.175 -5.206  1.00 41.62 -1 13  GLU B OE2 1 
ATOM   270 N N   . ALA B 2 14 ? -17.280 -5.970  -5.845  1.00 24.96 ?  14  ALA B N   1 
ATOM   271 C CA  . ALA B 2 14 ? -16.391 -5.493  -6.902  1.00 24.19 ?  14  ALA B CA  1 
ATOM   272 C C   . ALA B 2 14 ? -15.799 -4.128  -6.562  1.00 24.34 ?  14  ALA B C   1 
ATOM   273 O O   . ALA B 2 14 ? -14.613 -3.879  -6.816  1.00 26.64 ?  14  ALA B O   1 
ATOM   274 C CB  . ALA B 2 14 ? -17.139 -5.442  -8.233  1.00 26.31 ?  14  ALA B CB  1 
ATOM   275 N N   . LEU B 2 15 ? -16.617 -3.223  -6.020  1.00 22.84 ?  15  LEU B N   1 
ATOM   276 C CA  . LEU B 2 15 ? -16.107 -1.917  -5.603  1.00 23.79 ?  15  LEU B CA  1 
ATOM   277 C C   . LEU B 2 15 ? -15.043 -2.066  -4.527  1.00 24.70 ?  15  LEU B C   1 
ATOM   278 O O   . LEU B 2 15 ? -14.026 -1.360  -4.541  1.00 26.82 ?  15  LEU B O   1 
ATOM   279 C CB  . LEU B 2 15 ? -17.255 -1.063  -5.073  1.00 24.08 ?  15  LEU B CB  1 
ATOM   280 C CG  . LEU B 2 15 ? -18.234 -0.507  -6.092  1.00 22.86 ?  15  LEU B CG  1 
ATOM   281 C CD1 . LEU B 2 15 ? -19.502 -0.007  -5.416  1.00 26.42 ?  15  LEU B CD1 1 
ATOM   282 C CD2 . LEU B 2 15 ? -17.564 0.610   -6.874  1.00 27.38 ?  15  LEU B CD2 1 
ATOM   283 N N   . TYR B 2 16 ? -15.272 -2.972  -3.576  1.00 22.30 ?  16  TYR B N   1 
ATOM   284 C CA  . TYR B 2 16 ? -14.313 -3.197  -2.501  1.00 23.90 ?  16  TYR B CA  1 
ATOM   285 C C   . TYR B 2 16 ? -12.970 -3.666  -3.049  1.00 25.25 ?  16  TYR B C   1 
ATOM   286 O O   . TYR B 2 16 ? -11.914 -3.174  -2.630  1.00 26.72 ?  16  TYR B O   1 
ATOM   287 C CB  . TYR B 2 16 ? -14.905 -4.207  -1.519  1.00 24.08 ?  16  TYR B CB  1 
ATOM   288 C CG  . TYR B 2 16 ? -13.928 -4.793  -0.530  1.00 22.88 ?  16  TYR B CG  1 
ATOM   289 C CD1 . TYR B 2 16 ? -13.568 -4.099  0.625   1.00 24.26 ?  16  TYR B CD1 1 
ATOM   290 C CD2 . TYR B 2 16 ? -13.384 -6.056  -0.730  1.00 23.89 ?  16  TYR B CD2 1 
ATOM   291 C CE1 . TYR B 2 16 ? -12.675 -4.640  1.535   1.00 26.48 ?  16  TYR B CE1 1 
ATOM   292 C CE2 . TYR B 2 16 ? -12.495 -6.605  0.169   1.00 26.02 ?  16  TYR B CE2 1 
ATOM   293 C CZ  . TYR B 2 16 ? -12.144 -5.901  1.306   1.00 26.64 ?  16  TYR B CZ  1 
ATOM   294 O OH  . TYR B 2 16 ? -11.257 -6.464  2.192   1.00 29.17 ?  16  TYR B OH  1 
ATOM   295 N N   . LEU B 2 17 ? -12.990 -4.599  -4.008  1.00 23.64 ?  17  LEU B N   1 
ATOM   296 C CA  . LEU B 2 17 ? -11.752 -5.135  -4.570  1.00 25.60 ?  17  LEU B CA  1 
ATOM   297 C C   . LEU B 2 17 ? -11.052 -4.109  -5.452  1.00 27.06 ?  17  LEU B C   1 
ATOM   298 O O   . LEU B 2 17 ? -9.820  -3.997  -5.434  1.00 29.92 ?  17  LEU B O   1 
ATOM   299 C CB  . LEU B 2 17 ? -12.053 -6.405  -5.367  1.00 28.82 ?  17  LEU B CB  1 
ATOM   300 C CG  . LEU B 2 17 ? -12.508 -7.613  -4.548  1.00 27.05 ?  17  LEU B CG  1 
ATOM   301 C CD1 . LEU B 2 17 ? -12.910 -8.756  -5.459  1.00 30.25 ?  17  LEU B CD1 1 
ATOM   302 C CD2 . LEU B 2 17 ? -11.389 -8.048  -3.627  1.00 31.02 ?  17  LEU B CD2 1 
ATOM   303 N N   . VAL B 2 18 ? -11.823 -3.371  -6.250  1.00 26.36 ?  18  VAL B N   1 
ATOM   304 C CA  . VAL B 2 18 ? -11.241 -2.425  -7.196  1.00 26.59 ?  18  VAL B CA  1 
ATOM   305 C C   . VAL B 2 18 ? -10.672 -1.213  -6.470  1.00 25.69 ?  18  VAL B C   1 
ATOM   306 O O   . VAL B 2 18 ? -9.562  -0.754  -6.767  1.00 31.28 ?  18  VAL B O   1 
ATOM   307 C CB  . VAL B 2 18 ? -12.287 -2.022  -8.251  1.00 29.40 ?  18  VAL B CB  1 
ATOM   308 C CG1 . VAL B 2 18 ? -11.835 -0.785  -9.005  1.00 34.39 ?  18  VAL B CG1 1 
ATOM   309 C CG2 . VAL B 2 18 ? -12.544 -3.179  -9.206  1.00 34.09 ?  18  VAL B CG2 1 
ATOM   310 N N   . CYS B 2 19 ? -11.432 -0.663  -5.526  1.00 25.45 ?  19  CYS B N   1 
ATOM   311 C CA  . CYS B 2 19 ? -11.057 0.617   -4.935  1.00 28.27 ?  19  CYS B CA  1 
ATOM   312 C C   . CYS B 2 19 ? -10.006 0.482   -3.844  1.00 31.07 ?  19  CYS B C   1 
ATOM   313 O O   . CYS B 2 19 ? -9.222  1.414   -3.635  1.00 31.21 ?  19  CYS B O   1 
ATOM   314 C CB  . CYS B 2 19 ? -12.292 1.347   -4.414  1.00 26.89 ?  19  CYS B CB  1 
ATOM   315 S SG  . CYS B 2 19 ? -13.500 1.723   -5.701  1.00 27.20 ?  19  CYS B SG  1 
ATOM   316 N N   . GLY B 2 20 ? -9.980  -0.647  -3.142  1.00 28.97 ?  20  GLY B N   1 
ATOM   317 C CA  . GLY B 2 20 ? -8.944  -0.870  -2.148  1.00 33.00 ?  20  GLY B CA  1 
ATOM   318 C C   . GLY B 2 20 ? -8.943  0.209   -1.084  1.00 35.06 ?  20  GLY B C   1 
ATOM   319 O O   . GLY B 2 20 ? -9.991  0.585   -0.548  1.00 31.42 ?  20  GLY B O   1 
ATOM   320 N N   . GLU B 2 21 ? -7.746  0.731   -0.796  1.00 35.32 ?  21  GLU B N   1 
ATOM   321 C CA  . GLU B 2 21 ? -7.568  1.716   0.265   1.00 42.10 ?  21  GLU B CA  1 
ATOM   322 C C   . GLU B 2 21 ? -8.253  3.039   -0.040  1.00 35.85 ?  21  GLU B C   1 
ATOM   323 O O   . GLU B 2 21 ? -8.423  3.856   0.872   1.00 40.26 ?  21  GLU B O   1 
ATOM   324 C CB  . GLU B 2 21 ? -6.078  1.979   0.492   1.00 47.95 ?  21  GLU B CB  1 
ATOM   325 C CG  . GLU B 2 21 ? -5.183  0.756   0.348   1.00 57.07 ?  21  GLU B CG  1 
ATOM   326 C CD  . GLU B 2 21 ? -5.257  -0.178  1.541   1.00 67.87 ?  21  GLU B CD  1 
ATOM   327 O OE1 . GLU B 2 21 ? -5.952  0.158   2.524   1.00 71.12 ?  21  GLU B OE1 1 
ATOM   328 O OE2 . GLU B 2 21 ? -4.614  -1.250  1.498   1.00 73.92 -1 21  GLU B OE2 1 
ATOM   329 N N   . ARG B 2 22 ? -8.626  3.280   -1.298  1.00 35.76 ?  22  ARG B N   1 
ATOM   330 C CA  . ARG B 2 22 ? -9.347  4.499   -1.632  1.00 33.39 ?  22  ARG B CA  1 
ATOM   331 C C   . ARG B 2 22 ? -10.744 4.516   -1.035  1.00 31.97 ?  22  ARG B C   1 
ATOM   332 O O   . ARG B 2 22 ? -11.311 5.597   -0.845  1.00 36.65 ?  22  ARG B O   1 
ATOM   333 C CB  . ARG B 2 22 ? -9.454  4.654   -3.149  1.00 35.31 ?  22  ARG B CB  1 
ATOM   334 C CG  . ARG B 2 22 ? -8.138  4.952   -3.839  1.00 38.83 ?  22  ARG B CG  1 
ATOM   335 C CD  . ARG B 2 22 ? -8.304  4.992   -5.355  1.00 44.34 ?  22  ARG B CD  1 
ATOM   336 N NE  . ARG B 2 22 ? -8.491  3.664   -5.930  1.00 45.76 ?  22  ARG B NE  1 
ATOM   337 C CZ  . ARG B 2 22 ? -8.602  3.418   -7.230  1.00 45.02 ?  22  ARG B CZ  1 
ATOM   338 N NH1 . ARG B 2 22 ? -8.569  4.394   -8.123  1.00 43.03 ?  22  ARG B NH1 1 
ATOM   339 N NH2 . ARG B 2 22 ? -8.751  2.161   -7.643  1.00 41.26 ?  22  ARG B NH2 1 
ATOM   340 N N   . GLY B 2 23 ? -11.310 3.352   -0.736  1.00 34.06 ?  23  GLY B N   1 
ATOM   341 C CA  . GLY B 2 23 ? -12.701 3.284   -0.341  1.00 32.27 ?  23  GLY B CA  1 
ATOM   342 C C   . GLY B 2 23 ? -13.596 3.601   -1.525  1.00 32.91 ?  23  GLY B C   1 
ATOM   343 O O   . GLY B 2 23 ? -13.147 3.807   -2.643  1.00 31.82 ?  23  GLY B O   1 
ATOM   344 N N   . PHE B 2 24 ? -14.898 3.642   -1.257  1.00 31.13 ?  24  PHE B N   1 
ATOM   345 C CA  . PHE B 2 24 ? -15.864 3.888   -2.319  1.00 30.33 ?  24  PHE B CA  1 
ATOM   346 C C   . PHE B 2 24 ? -17.163 4.366   -1.691  1.00 30.50 ?  24  PHE B C   1 
ATOM   347 O O   . PHE B 2 24 ? -17.359 4.271   -0.480  1.00 32.13 ?  24  PHE B O   1 
ATOM   348 C CB  . PHE B 2 24 ? -16.096 2.628   -3.165  1.00 30.76 ?  24  PHE B CB  1 
ATOM   349 C CG  . PHE B 2 24 ? -16.644 1.469   -2.385  1.00 26.80 ?  24  PHE B CG  1 
ATOM   350 C CD1 . PHE B 2 24 ? -15.795 0.595   -1.725  1.00 27.71 ?  24  PHE B CD1 1 
ATOM   351 C CD2 . PHE B 2 24 ? -18.012 1.267   -2.279  1.00 31.08 ?  24  PHE B CD2 1 
ATOM   352 C CE1 . PHE B 2 24 ? -16.296 -0.467  -1.003  1.00 26.94 ?  24  PHE B CE1 1 
ATOM   353 C CE2 . PHE B 2 24 ? -18.519 0.210   -1.551  1.00 31.21 ?  24  PHE B CE2 1 
ATOM   354 C CZ  . PHE B 2 24 ? -17.658 -0.661  -0.913  1.00 30.24 ?  24  PHE B CZ  1 
ATOM   355 N N   . PHE B 2 25 ? -18.045 4.903   -2.531  1.00 33.32 ?  25  PHE B N   1 
ATOM   356 C CA  . PHE B 2 25 ? -19.416 5.171   -2.127  1.00 34.67 ?  25  PHE B CA  1 
ATOM   357 C C   . PHE B 2 25 ? -20.376 4.377   -3.001  1.00 33.81 ?  25  PHE B C   1 
ATOM   358 O O   . PHE B 2 25 ? -20.210 4.307   -4.223  1.00 34.99 ?  25  PHE B O   1 
ATOM   359 C CB  . PHE B 2 25 ? -19.761 6.675   -2.076  1.00 37.50 ?  25  PHE B CB  1 
ATOM   360 C CG  . PHE B 2 25 ? -19.916 7.335   -3.418  1.00 41.91 ?  25  PHE B CG  1 
ATOM   361 C CD1 . PHE B 2 25 ? -18.822 7.879   -4.072  1.00 43.78 ?  25  PHE B CD1 1 
ATOM   362 C CD2 . PHE B 2 25 ? -21.170 7.473   -4.000  1.00 45.19 ?  25  PHE B CD2 1 
ATOM   363 C CE1 . PHE B 2 25 ? -18.967 8.510   -5.299  1.00 45.04 ?  25  PHE B CE1 1 
ATOM   364 C CE2 . PHE B 2 25 ? -21.322 8.105   -5.227  1.00 44.92 ?  25  PHE B CE2 1 
ATOM   365 C CZ  . PHE B 2 25 ? -20.219 8.627   -5.876  1.00 45.54 ?  25  PHE B CZ  1 
ATOM   366 N N   . TYR B 2 26 ? -21.356 3.750   -2.357  1.00 30.14 ?  26  TYR B N   1 
ATOM   367 C CA  . TYR B 2 26 ? -22.355 2.919   -3.017  1.00 30.05 ?  26  TYR B CA  1 
ATOM   368 C C   . TYR B 2 26 ? -23.696 3.615   -2.843  1.00 37.13 ?  26  TYR B C   1 
ATOM   369 O O   . TYR B 2 26 ? -24.204 3.718   -1.722  1.00 35.35 ?  26  TYR B O   1 
ATOM   370 C CB  . TYR B 2 26 ? -22.374 1.516   -2.406  1.00 30.42 ?  26  TYR B CB  1 
ATOM   371 C CG  . TYR B 2 26 ? -23.481 0.624   -2.928  1.00 32.76 ?  26  TYR B CG  1 
ATOM   372 C CD1 . TYR B 2 26 ? -23.448 0.131   -4.227  1.00 33.43 ?  26  TYR B CD1 1 
ATOM   373 C CD2 . TYR B 2 26 ? -24.557 0.271   -2.123  1.00 34.96 ?  26  TYR B CD2 1 
ATOM   374 C CE1 . TYR B 2 26 ? -24.456 -0.683  -4.708  1.00 38.52 ?  26  TYR B CE1 1 
ATOM   375 C CE2 . TYR B 2 26 ? -25.568 -0.542  -2.596  1.00 34.98 ?  26  TYR B CE2 1 
ATOM   376 C CZ  . TYR B 2 26 ? -25.511 -1.019  -3.888  1.00 36.19 ?  26  TYR B CZ  1 
ATOM   377 O OH  . TYR B 2 26 ? -26.517 -1.828  -4.362  1.00 44.10 ?  26  TYR B OH  1 
ATOM   378 N N   . THR B 2 27 ? -24.261 4.109   -3.944  1.00 37.91 ?  27  THR B N   1 
ATOM   379 C CA  . THR B 2 27 ? -25.523 4.848   -3.925  1.00 43.67 ?  27  THR B CA  1 
ATOM   380 C C   . THR B 2 27 ? -26.469 4.204   -4.926  1.00 48.17 ?  27  THR B C   1 
ATOM   381 O O   . THR B 2 27 ? -26.523 4.604   -6.099  1.00 49.65 ?  27  THR B O   1 
ATOM   382 C CB  . THR B 2 27 ? -25.305 6.333   -4.218  1.00 47.80 ?  27  THR B CB  1 
ATOM   383 O OG1 . THR B 2 27 ? -24.396 6.879   -3.253  1.00 50.50 ?  27  THR B OG1 1 
ATOM   384 C CG2 . THR B 2 27 ? -26.622 7.090   -4.146  1.00 54.99 ?  27  THR B CG2 1 
ATOM   385 N N   . PRO B 2 28 ? -27.229 3.193   -4.501  1.00 46.75 ?  28  PRO B N   1 
ATOM   386 C CA  . PRO B 2 28 ? -28.149 2.521   -5.432  1.00 52.25 ?  28  PRO B CA  1 
ATOM   387 C C   . PRO B 2 28 ? -29.261 3.413   -5.953  1.00 61.03 ?  28  PRO B C   1 
ATOM   388 O O   . PRO B 2 28 ? -29.909 3.045   -6.941  1.00 62.28 ?  28  PRO B O   1 
ATOM   389 C CB  . PRO B 2 28 ? -28.696 1.349   -4.605  1.00 53.37 ?  28  PRO B CB  1 
ATOM   390 C CG  . PRO B 2 28 ? -28.524 1.780   -3.181  1.00 44.72 ?  28  PRO B CG  1 
ATOM   391 C CD  . PRO B 2 28 ? -27.279 2.614   -3.149  1.00 44.65 ?  28  PRO B CD  1 
ATOM   392 N N   . LYS B 2 29 ? -29.507 4.556   -5.316  1.00 67.38 ?  29  LYS B N   1 
ATOM   393 C CA  . LYS B 2 29 ? -30.554 5.493   -5.724  1.00 73.43 ?  29  LYS B CA  1 
ATOM   394 C C   . LYS B 2 29 ? -31.936 4.857   -5.610  1.00 82.73 ?  29  LYS B C   1 
ATOM   395 O O   . LYS B 2 29 ? -32.183 4.050   -4.713  1.00 82.25 ?  29  LYS B O   1 
ATOM   396 C CB  . LYS B 2 29 ? -30.312 6.016   -7.146  1.00 78.51 ?  29  LYS B CB  1 
ATOM   397 C CG  . LYS B 2 29 ? -31.323 7.052   -7.612  1.00 89.93 ?  29  LYS B CG  1 
ATOM   398 C CD  . LYS B 2 29 ? -31.932 6.675   -8.957  1.00 94.68 ?  29  LYS B CD  1 
ATOM   399 C CE  . LYS B 2 29 ? -30.871 6.548   -10.041 1.00 87.13 ?  29  LYS B CE  1 
ATOM   400 N NZ  . LYS B 2 29 ? -30.229 7.854   -10.359 1.00 89.95 ?  29  LYS B NZ  1 
HETATM 401 S S   . SO4 C 3 .  ? -14.313 -10.126 -17.214 1.00 73.79 ?  101 SO4 B S   1 
HETATM 402 O O1  . SO4 C 3 .  ? -14.746 -10.484 -18.564 1.00 69.88 ?  101 SO4 B O1  1 
HETATM 403 O O2  . SO4 C 3 .  ? -13.758 -8.774  -17.212 1.00 63.29 -1 101 SO4 B O2  1 
HETATM 404 O O3  . SO4 C 3 .  ? -15.459 -10.175 -16.308 1.00 65.06 ?  101 SO4 B O3  1 
HETATM 405 O O4  . SO4 C 3 .  ? -13.291 -11.069 -16.767 1.00 68.76 ?  101 SO4 B O4  1 
HETATM 406 O O   . HOH D 4 .  ? -28.910 0.094   -17.855 1.00 44.15 ?  101 HOH A O   1 
HETATM 407 O O   . HOH D 4 .  ? -21.564 5.970   -13.871 1.00 45.67 ?  102 HOH A O   1 
HETATM 408 O O   . HOH D 4 .  ? -27.081 6.296   -14.735 1.00 51.92 ?  103 HOH A O   1 
HETATM 409 O O   . HOH D 4 .  ? -13.478 8.379   -8.369  1.00 42.17 ?  104 HOH A O   1 
HETATM 410 O O   . HOH D 4 .  ? -17.324 -3.300  -20.026 1.00 35.79 ?  105 HOH A O   1 
HETATM 411 O O   . HOH D 4 .  ? -27.918 5.362   -18.689 1.00 44.37 ?  106 HOH A O   1 
HETATM 412 O O   . HOH D 4 .  ? -13.142 0.722   -18.486 1.00 41.21 ?  107 HOH A O   1 
HETATM 413 O O   . HOH E 4 .  ? -22.429 -11.710 -13.615 1.00 46.49 ?  201 HOH B O   1 
HETATM 414 O O   . HOH E 4 .  ? -28.747 -2.322  -3.180  1.00 43.43 ?  202 HOH B O   1 
HETATM 415 O O   . HOH E 4 .  ? -12.107 -0.999  -0.622  1.00 36.77 ?  203 HOH B O   1 
HETATM 416 O O   . HOH E 4 .  ? -18.121 -13.509 -2.341  1.00 33.09 ?  204 HOH B O   1 
HETATM 417 O O   . HOH E 4 .  ? -9.156  -5.248  3.499   1.00 46.21 ?  205 HOH B O   1 
HETATM 418 O O   . HOH E 4 .  ? -22.473 4.188   -6.042  1.00 39.81 ?  206 HOH B O   1 
HETATM 419 O O   . HOH E 4 .  ? -24.599 5.487   -7.932  1.00 40.54 ?  207 HOH B O   1 
HETATM 420 O O   . HOH E 4 .  ? -27.909 3.575   -8.981  1.00 46.02 ?  208 HOH B O   1 
HETATM 421 O O   . HOH E 4 .  ? -18.219 -10.299 -0.375  1.00 43.97 ?  209 HOH B O   1 
HETATM 422 O O   . HOH E 4 .  ? -21.117 -10.802 -2.250  1.00 44.49 ?  210 HOH B O   1 
HETATM 423 O O   . HOH E 4 .  ? -19.242 -10.332 -7.853  1.00 40.00 ?  211 HOH B 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 
1   N N   . GLY A 1  ? 0.5774 0.7124 0.5340 0.1125  0.0282  0.0278  1   GLY A N   
2   C CA  . GLY A 1  ? 0.5235 0.6333 0.4406 0.1103  0.0424  0.0275  1   GLY A CA  
3   C C   . GLY A 1  ? 0.4914 0.5930 0.4008 0.0894  0.0357  0.0319  1   GLY A C   
4   O O   . GLY A 1  ? 0.4734 0.5896 0.4060 0.0767  0.0234  0.0337  1   GLY A O   
5   N N   . ILE A 2  ? 0.4726 0.5465 0.3467 0.0860  0.0422  0.0332  2   ILE A N   
6   C CA  . ILE A 2  ? 0.4750 0.5362 0.3446 0.0681  0.0337  0.0367  2   ILE A CA  
7   C C   . ILE A 2  ? 0.4181 0.5090 0.3213 0.0527  0.0411  0.0432  2   ILE A C   
8   O O   . ILE A 2  ? 0.3978 0.4872 0.3121 0.0386  0.0296  0.0430  2   ILE A O   
9   C CB  . ILE A 2  ? 0.4630 0.4830 0.2888 0.0679  0.0329  0.0383  2   ILE A CB  
10  C CG1 . ILE A 2  ? 0.4748 0.4792 0.3054 0.0524  0.0184  0.0404  2   ILE A CG1 
11  C CG2 . ILE A 2  ? 0.4889 0.5084 0.2952 0.0679  0.0557  0.0446  2   ILE A CG2 
12  C CD1 . ILE A 2  ? 0.5062 0.4669 0.3006 0.0512  0.0090  0.0434  2   ILE A CD1 
13  N N   . VAL A 3  ? 0.3982 0.5148 0.3202 0.0550  0.0608  0.0490  3   VAL A N   
14  C CA  . VAL A 3  ? 0.4162 0.5611 0.3768 0.0386  0.0657  0.0577  3   VAL A CA  
15  C C   . VAL A 3  ? 0.4041 0.5712 0.4028 0.0321  0.0463  0.0549  3   VAL A C   
16  O O   . VAL A 3  ? 0.3634 0.5321 0.3764 0.0152  0.0350  0.0567  3   VAL A O   
17  C CB  . VAL A 3  ? 0.4274 0.5981 0.4074 0.0426  0.0946  0.0667  3   VAL A CB  
18  C CG1 . VAL A 3  ? 0.4151 0.6174 0.4455 0.0236  0.0968  0.0783  3   VAL A CG1 
19  C CG2 . VAL A 3  ? 0.4640 0.6021 0.3897 0.0464  0.1132  0.0696  3   VAL A CG2 
20  N N   . GLU A 4  ? 0.3901 0.5688 0.4009 0.0451  0.0395  0.0503  4   GLU A N   
21  C CA  . GLU A 4  ? 0.3645 0.5569 0.4017 0.0382  0.0173  0.0489  4   GLU A CA  
22  C C   . GLU A 4  ? 0.3700 0.5330 0.3748 0.0293  -0.0002 0.0418  4   GLU A C   
23  O O   . GLU A 4  ? 0.4033 0.5678 0.4171 0.0165  -0.0161 0.0405  4   GLU A O   
24  C CB  . GLU A 4  ? 0.4000 0.6072 0.4562 0.0543  0.0114  0.0472  4   GLU A CB  
25  C CG  . GLU A 4  ? 0.5061 0.7497 0.6116 0.0638  0.0294  0.0536  4   GLU A CG  
26  C CD  . GLU A 4  ? 0.5691 0.8046 0.6506 0.0784  0.0604  0.0521  4   GLU A CD  
27  O OE1 . GLU A 4  ? 0.5777 0.7766 0.6048 0.0846  0.0599  0.0453  4   GLU A OE1 
28  O OE2 . GLU A 4  ? 0.6456 0.9091 0.7620 0.0834  0.0853  0.0581  4   GLU A OE2 
29  N N   . GLN A 5  ? 0.3584 0.4927 0.3265 0.0358  0.0025  0.0370  5   GLN A N   
30  C CA  . GLN A 5  ? 0.3657 0.4754 0.3112 0.0292  -0.0086 0.0308  5   GLN A CA  
31  C C   . GLN A 5  ? 0.3599 0.4546 0.3005 0.0163  -0.0059 0.0295  5   GLN A C   
32  O O   . GLN A 5  ? 0.4033 0.4838 0.3359 0.0085  -0.0127 0.0232  5   GLN A O   
33  C CB  . GLN A 5  ? 0.4029 0.4904 0.3235 0.0413  -0.0100 0.0280  5   GLN A CB  
34  C CG  . GLN A 5  ? 0.4231 0.5187 0.3468 0.0542  -0.0167 0.0285  5   GLN A CG  
35  C CD  . GLN A 5  ? 0.4316 0.5406 0.3677 0.0476  -0.0308 0.0293  5   GLN A CD  
36  O OE1 . GLN A 5  ? 0.4082 0.5063 0.3315 0.0352  -0.0374 0.0266  5   GLN A OE1 
37  N NE2 . GLN A 5  ? 0.4450 0.5742 0.4047 0.0563  -0.0364 0.0325  5   GLN A NE2 
38  N N   . CYS A 6  ? 0.3570 0.4516 0.3002 0.0141  0.0045  0.0354  6   CYS A N   
39  C CA  . CYS A 6  ? 0.3558 0.4307 0.2943 0.0032  0.0038  0.0355  6   CYS A CA  
40  C C   . CYS A 6  ? 0.3399 0.4280 0.2997 -0.0105 0.0070  0.0430  6   CYS A C   
41  O O   . CYS A 6  ? 0.3598 0.4317 0.3218 -0.0217 0.0014  0.0417  6   CYS A O   
42  C CB  . CYS A 6  ? 0.3460 0.3946 0.2603 0.0101  0.0070  0.0381  6   CYS A CB  
43  S SG  . CYS A 6  ? 0.4134 0.4389 0.3152 0.0188  -0.0026 0.0304  6   CYS A SG  
44  N N   . CYS A 7  ? 0.3282 0.4449 0.3090 -0.0099 0.0161  0.0512  7   CYS A N   
45  C CA  . CYS A 7  ? 0.3320 0.4648 0.3410 -0.0247 0.0203  0.0617  7   CYS A CA  
46  C C   . CYS A 7  ? 0.3291 0.4868 0.3765 -0.0337 0.0070  0.0616  7   CYS A C   
47  O O   . CYS A 7  ? 0.3537 0.5053 0.4145 -0.0495 -0.0056 0.0616  7   CYS A O   
48  C CB  . CYS A 7  ? 0.3472 0.4944 0.3578 -0.0197 0.0441  0.0740  7   CYS A CB  
49  S SG  . CYS A 7  ? 0.3792 0.5569 0.4375 -0.0380 0.0546  0.0916  7   CYS A SG  
50  N N   . THR A 8  ? 0.3183 0.5000 0.3839 -0.0240 0.0057  0.0614  8   THR A N   
51  C CA  . THR A 8  ? 0.3179 0.5184 0.4191 -0.0328 -0.0140 0.0621  8   THR A CA  
52  C C   . THR A 8  ? 0.3315 0.5052 0.4019 -0.0356 -0.0368 0.0486  8   THR A C   
53  O O   . THR A 8  ? 0.3749 0.5494 0.4596 -0.0469 -0.0589 0.0474  8   THR A O   
54  C CB  . THR A 8  ? 0.3156 0.5524 0.4571 -0.0219 -0.0087 0.0692  8   THR A CB  
55  O OG1 . THR A 8  ? 0.4157 0.6433 0.5291 -0.0034 -0.0069 0.0614  8   THR A OG1 
56  C CG2 . THR A 8  ? 0.3402 0.6029 0.5110 -0.0199 0.0208  0.0823  8   THR A CG2 
57  N N   . SER A 9  ? 0.3274 0.4754 0.3552 -0.0261 -0.0319 0.0393  9   SER A N   
58  C CA  A SER A 9  ? 0.3613 0.4802 0.3550 -0.0295 -0.0445 0.0269  9   SER A CA  
59  C CA  B SER A 9  ? 0.3617 0.4807 0.3551 -0.0292 -0.0443 0.0269  9   SER A CA  
60  C C   . SER A 9  ? 0.3524 0.4447 0.3226 -0.0287 -0.0332 0.0206  9   SER A C   
61  O O   . SER A 9  ? 0.3443 0.4376 0.3194 -0.0255 -0.0209 0.0267  9   SER A O   
62  C CB  A SER A 9  ? 0.3825 0.4988 0.3566 -0.0188 -0.0508 0.0239  9   SER A CB  
63  C CB  B SER A 9  ? 0.3827 0.4993 0.3565 -0.0178 -0.0496 0.0241  9   SER A CB  
64  O OG  A SER A 9  ? 0.3568 0.4686 0.3166 -0.0045 -0.0365 0.0243  9   SER A OG  
65  O OG  B SER A 9  ? 0.3954 0.5359 0.3973 -0.0172 -0.0634 0.0308  9   SER A OG  
66  N N   . ILE A 10 ? 0.3513 0.4172 0.2956 -0.0317 -0.0376 0.0086  10  ILE A N   
67  C CA  . ILE A 10 ? 0.3546 0.3967 0.2896 -0.0311 -0.0281 0.0021  10  ILE A CA  
68  C C   . ILE A 10 ? 0.3627 0.4008 0.2884 -0.0178 -0.0176 0.0043  10  ILE A C   
69  O O   . ILE A 10 ? 0.3910 0.4294 0.3016 -0.0107 -0.0175 0.0030  10  ILE A O   
70  C CB  . ILE A 10 ? 0.3823 0.3974 0.2963 -0.0372 -0.0312 -0.0130 10  ILE A CB  
71  C CG1 . ILE A 10 ? 0.3918 0.4042 0.3125 -0.0514 -0.0474 -0.0158 10  ILE A CG1 
72  C CG2 . ILE A 10 ? 0.4430 0.4367 0.3604 -0.0345 -0.0199 -0.0198 10  ILE A CG2 
73  C CD1 . ILE A 10 ? 0.4846 0.4624 0.3756 -0.0567 -0.0509 -0.0337 10  ILE A CD1 
74  N N   . CYS A 11 ? 0.3739 0.4039 0.3077 -0.0157 -0.0123 0.0087  11  CYS A N   
75  C CA  . CYS A 11 ? 0.3586 0.3795 0.2857 -0.0045 -0.0081 0.0119  11  CYS A CA  
76  C C   . CYS A 11 ? 0.3952 0.3979 0.3206 -0.0019 -0.0047 0.0036  11  CYS A C   
77  O O   . CYS A 11 ? 0.4193 0.4133 0.3442 -0.0078 -0.0016 -0.0062 11  CYS A O   
78  C CB  . CYS A 11 ? 0.3758 0.3861 0.3072 -0.0057 -0.0085 0.0199  11  CYS A CB  
79  S SG  . CYS A 11 ? 0.4242 0.4212 0.3378 0.0071  -0.0097 0.0274  11  CYS A SG  
80  N N   . SER A 12 ? 0.3831 0.3782 0.3081 0.0071  -0.0044 0.0075  12  SER A N   
81  C CA  . SER A 12 ? 0.3933 0.3744 0.3288 0.0097  0.0011  0.0033  12  SER A CA  
82  C C   . SER A 12 ? 0.3973 0.3650 0.3455 0.0161  -0.0068 0.0113  12  SER A C   
83  O O   . SER A 12 ? 0.3679 0.3345 0.3021 0.0206  -0.0153 0.0183  12  SER A O   
84  C CB  . SER A 12 ? 0.3898 0.3759 0.3096 0.0123  0.0072  0.0014  12  SER A CB  
85  O OG  . SER A 12 ? 0.4203 0.4115 0.3324 0.0202  -0.0003 0.0099  12  SER A OG  
86  N N   . LEU A 13 ? 0.3038 0.5177 0.2687 -0.0315 0.0149  0.0473  13  LEU A N   
87  C CA  . LEU A 13 ? 0.2941 0.4754 0.2555 -0.0474 0.0290  0.0527  13  LEU A CA  
88  C C   . LEU A 13 ? 0.3459 0.4761 0.2808 -0.0496 0.0302  0.0796  13  LEU A C   
89  O O   . LEU A 13 ? 0.3423 0.4368 0.2876 -0.0495 0.0340  0.0781  13  LEU A O   
90  C CB  . LEU A 13 ? 0.2989 0.5096 0.2585 -0.0685 0.0393  0.0410  13  LEU A CB  
91  C CG  . LEU A 13 ? 0.2956 0.4826 0.2639 -0.0835 0.0482  0.0368  13  LEU A CG  
92  C CD1 . LEU A 13 ? 0.3417 0.5133 0.3321 -0.0701 0.0440  0.0258  13  LEU A CD1 
93  C CD2 . LEU A 13 ? 0.2945 0.5202 0.2761 -0.1020 0.0565  0.0191  13  LEU A CD2 
94  N N   . TYR A 14 ? 0.3694 0.4951 0.2702 -0.0492 0.0262  0.1042  14  TYR A N   
95  C CA  . TYR A 14 ? 0.4417 0.5132 0.3263 -0.0495 0.0262  0.1347  14  TYR A CA  
96  C C   . TYR A 14 ? 0.4455 0.4849 0.3568 -0.0286 0.0148  0.1305  14  TYR A C   
97  O O   . TYR A 14 ? 0.4712 0.4660 0.3949 -0.0315 0.0189  0.1344  14  TYR A O   
98  C CB  . TYR A 14 ? 0.5140 0.5870 0.3520 -0.0449 0.0208  0.1683  14  TYR A CB  
99  C CG  . TYR A 14 ? 0.5836 0.5949 0.4105 -0.0422 0.0190  0.2072  14  TYR A CG  
100 C CD1 . TYR A 14 ? 0.5734 0.5543 0.4174 -0.0171 -0.0019 0.2127  14  TYR A CD1 
101 C CD2 . TYR A 14 ? 0.6339 0.6172 0.4434 -0.0650 0.0396  0.2383  14  TYR A CD2 
102 C CE1 . TYR A 14 ? 0.6059 0.5277 0.4498 -0.0129 -0.0058 0.2471  14  TYR A CE1 
103 C CE2 . TYR A 14 ? 0.6840 0.6055 0.4948 -0.0629 0.0387  0.2767  14  TYR A CE2 
104 C CZ  . TYR A 14 ? 0.7056 0.5953 0.5332 -0.0358 0.0140  0.2805  14  TYR A CZ  
105 O OH  . TYR A 14 ? 0.7945 0.6202 0.6327 -0.0318 0.0107  0.3176  14  TYR A OH  
106 N N   . GLN A 15 ? 0.3804 0.4447 0.3085 -0.0072 0.0011  0.1182  15  GLN A N   
107 C CA  . GLN A 15 ? 0.4155 0.4552 0.3766 0.0129  -0.0057 0.1120  15  GLN A CA  
108 C C   . GLN A 15 ? 0.3886 0.4181 0.3737 0.0092  0.0110  0.0907  15  GLN A C   
109 O O   . GLN A 15 ? 0.4245 0.4183 0.4220 0.0168  0.0139  0.0886  15  GLN A O   
110 C CB  A GLN A 15 ? 0.4029 0.4781 0.3906 0.0352  -0.0227 0.0990  15  GLN A CB  
111 C CB  B GLN A 15 ? 0.4032 0.4782 0.3910 0.0353  -0.0228 0.0991  15  GLN A CB  
112 C CG  . GLN A 15 ? 0.4490 0.5282 0.4077 0.0499  -0.0479 0.1197  15  GLN A CG  
113 C CD  A GLN A 15 ? 0.4957 0.5184 0.4454 0.0591  -0.0567 0.1488  15  GLN A CD  
114 C CD  B GLN A 15 ? 0.4920 0.5189 0.4510 0.0640  -0.0600 0.1441  15  GLN A CD  
115 O OE1 A GLN A 15 ? 0.5146 0.5044 0.5000 0.0629  -0.0497 0.1408  15  GLN A OE1 
116 O OE1 B GLN A 15 ? 0.5269 0.5384 0.5335 0.0788  -0.0625 0.1297  15  GLN A OE1 
117 N NE2 A GLN A 15 ? 0.5272 0.5379 0.4287 0.0640  -0.0712 0.1834  15  GLN A NE2 
118 N NE2 B GLN A 15 ? 0.5284 0.5269 0.4385 0.0595  -0.0649 0.1821  15  GLN A NE2 
119 N N   . LEU A 16 ? 0.3186 0.3797 0.3091 0.0001  0.0212  0.0742  16  LEU A N   
120 C CA  . LEU A 16 ? 0.3247 0.3759 0.3240 0.0002  0.0354  0.0594  16  LEU A CA  
121 C C   . LEU A 16 ? 0.3391 0.3548 0.3184 -0.0108 0.0378  0.0599  16  LEU A C   
122 O O   . LEU A 16 ? 0.3499 0.3417 0.3318 -0.0014 0.0428  0.0490  16  LEU A O   
123 C CB  . LEU A 16 ? 0.3319 0.4190 0.3403 -0.0066 0.0421  0.0474  16  LEU A CB  
124 C CG  . LEU A 16 ? 0.2853 0.4057 0.3342 0.0047  0.0433  0.0392  16  LEU A CG  
125 C CD1 . LEU A 16 ? 0.3047 0.4569 0.3686 -0.0045 0.0469  0.0287  16  LEU A CD1 
126 C CD2 . LEU A 16 ? 0.2909 0.3981 0.3671 0.0215  0.0574  0.0368  16  LEU A CD2 
127 N N   . GLU A 17 ? 0.3357 0.3505 0.3001 -0.0305 0.0359  0.0689  17  GLU A N   
128 C CA  . GLU A 17 ? 0.3452 0.3295 0.3086 -0.0436 0.0382  0.0638  17  GLU A CA  
129 C C   . GLU A 17 ? 0.3878 0.3249 0.3615 -0.0362 0.0339  0.0724  17  GLU A C   
130 O O   . GLU A 17 ? 0.4344 0.3442 0.4208 -0.0415 0.0341  0.0578  17  GLU A O   
131 C CB  . GLU A 17 ? 0.3511 0.3489 0.3105 -0.0691 0.0431  0.0702  17  GLU A CB  
132 C CG  . GLU A 17 ? 0.3460 0.3861 0.3091 -0.0759 0.0453  0.0500  17  GLU A CG  
133 C CD  . GLU A 17 ? 0.3996 0.4523 0.3728 -0.1017 0.0524  0.0457  17  GLU A CD  
134 O OE1 . GLU A 17 ? 0.3993 0.4385 0.3685 -0.1165 0.0616  0.0675  17  GLU A OE1 
135 O OE2 . GLU A 17 ? 0.4048 0.4801 0.3930 -0.1064 0.0498  0.0218  17  GLU A OE2 
136 N N   . ASN A 18 ? 0.4039 0.3320 0.3795 -0.0219 0.0269  0.0916  18  ASN A N   
137 C CA  . ASN A 18 ? 0.4442 0.3265 0.4397 -0.0105 0.0203  0.0976  18  ASN A CA  
138 C C   . ASN A 18 ? 0.4372 0.3102 0.4508 0.0044  0.0246  0.0649  18  ASN A C   
139 O O   . ASN A 18 ? 0.4721 0.3074 0.5089 0.0098  0.0213  0.0560  18  ASN A O   
140 C CB  . ASN A 18 ? 0.4604 0.3417 0.4582 0.0083  0.0067  0.1196  18  ASN A CB  
141 C CG  . ASN A 18 ? 0.5415 0.4135 0.5128 -0.0006 0.0000  0.1586  18  ASN A CG  
142 O OD1 . ASN A 18 ? 0.6014 0.4517 0.5653 -0.0221 0.0098  0.1740  18  ASN A OD1 
143 N ND2 . ASN A 18 ? 0.5787 0.4688 0.5367 0.0171  -0.0162 0.1745  18  ASN A ND2 
144 N N   . TYR A 19 ? 0.3997 0.3067 0.4041 0.0122  0.0337  0.0473  19  TYR A N   
145 C CA  . TYR A 19 ? 0.4298 0.3344 0.4388 0.0294  0.0438  0.0207  19  TYR A CA  
146 C C   . TYR A 19 ? 0.4422 0.3539 0.4259 0.0244  0.0484  -0.0022 19  TYR A C   
147 O O   . TYR A 19 ? 0.4644 0.3784 0.4362 0.0409  0.0582  -0.0237 19  TYR A O   
148 C CB  . TYR A 19 ? 0.3832 0.3163 0.4039 0.0457  0.0551  0.0215  19  TYR A CB  
149 C CG  . TYR A 19 ? 0.4234 0.3513 0.4774 0.0566  0.0440  0.0346  19  TYR A CG  
150 C CD1 . TYR A 19 ? 0.4646 0.3671 0.5494 0.0735  0.0420  0.0247  19  TYR A CD1 
151 C CD2 . TYR A 19 ? 0.4152 0.3662 0.4711 0.0526  0.0319  0.0531  19  TYR A CD2 
152 C CE1 . TYR A 19 ? 0.4727 0.3704 0.5918 0.0870  0.0259  0.0360  19  TYR A CE1 
153 C CE2 . TYR A 19 ? 0.4314 0.3805 0.5133 0.0672  0.0148  0.0629  19  TYR A CE2 
154 C CZ  . TYR A 19 ? 0.4791 0.4003 0.5937 0.0848  0.0106  0.0560  19  TYR A CZ  
155 O OH  . TYR A 19 ? 0.5754 0.4950 0.7201 0.1029  -0.0118 0.0650  19  TYR A OH  
156 N N   . CYS A 20 ? 0.4119 0.3297 0.3865 0.0042  0.0415  0.0002  20  CYS A N   
157 C CA  . CYS A 20 ? 0.4400 0.3638 0.3978 0.0027  0.0381  -0.0267 20  CYS A CA  
158 C C   . CYS A 20 ? 0.4775 0.3690 0.4531 0.0055  0.0299  -0.0541 20  CYS A C   
159 O O   . CYS A 20 ? 0.4944 0.3541 0.5034 -0.0010 0.0264  -0.0453 20  CYS A O   
160 C CB  . CYS A 20 ? 0.4547 0.3975 0.4137 -0.0199 0.0319  -0.0229 20  CYS A CB  
161 S SG  . CYS A 20 ? 0.4134 0.3986 0.3636 -0.0247 0.0382  -0.0014 20  CYS A SG  
162 N N   . GLY A 21 ? 0.5115 0.4112 0.4659 0.0173  0.0248  -0.0886 21  GLY A N   
163 C CA  . GLY A 21 ? 0.5553 0.4318 0.5301 0.0237  0.0141  -0.1273 21  GLY A CA  
164 C C   . GLY A 21 ? 0.6815 0.5464 0.6976 0.0003  -0.0015 -0.1428 21  GLY A C   
165 O O   . GLY A 21 ? 0.6953 0.5757 0.7162 -0.0203 -0.0023 -0.1256 21  GLY A O   
166 O OXT . GLY A 21 ? 0.8449 0.6863 0.9001 0.0007  -0.0121 -0.1762 21  GLY A OXT 
167 N N   . PHE B 1  ? 0.5100 0.5486 0.6180 0.0822  -0.0807 -0.0228 1   PHE B N   
168 C CA  . PHE B 1  ? 0.5573 0.5540 0.6096 0.0704  -0.0920 -0.0082 1   PHE B CA  
169 C C   . PHE B 1  ? 0.5325 0.5345 0.5359 0.0409  -0.0894 -0.0196 1   PHE B C   
170 O O   . PHE B 1  ? 0.5946 0.5718 0.5590 0.0273  -0.0923 -0.0109 1   PHE B O   
171 C CB  . PHE B 1  ? 0.5636 0.5705 0.6158 0.0831  -0.1229 0.0253  1   PHE B CB  
172 C CG  . PHE B 1  ? 0.5195 0.5894 0.5740 0.0706  -0.1504 0.0292  1   PHE B CG  
173 C CD1 . PHE B 1  ? 0.4711 0.6101 0.5916 0.0812  -0.1629 0.0253  1   PHE B CD1 
174 C CD2 . PHE B 1  ? 0.4952 0.5550 0.4864 0.0447  -0.1606 0.0344  1   PHE B CD2 
175 C CE1 . PHE B 1  ? 0.4826 0.6809 0.6023 0.0594  -0.1898 0.0227  1   PHE B CE1 
176 C CE2 . PHE B 1  ? 0.5142 0.6186 0.4925 0.0267  -0.1827 0.0330  1   PHE B CE2 
177 C CZ  . PHE B 1  ? 0.4745 0.6488 0.5150 0.0306  -0.1996 0.0252  1   PHE B CZ  
178 N N   . VAL B 2  ? 0.5239 0.5551 0.5317 0.0329  -0.0777 -0.0380 2   VAL B N   
179 C CA  . VAL B 2  ? 0.4381 0.4702 0.3988 0.0134  -0.0696 -0.0442 2   VAL B CA  
180 C C   . VAL B 2  ? 0.4813 0.4912 0.4144 0.0135  -0.0492 -0.0590 2   VAL B C   
181 O O   . VAL B 2  ? 0.4738 0.4848 0.3703 0.0062  -0.0424 -0.0574 2   VAL B O   
182 C CB  . VAL B 2  ? 0.4484 0.5119 0.4142 0.0016  -0.0643 -0.0538 2   VAL B CB  
183 C CG1 . VAL B 2  ? 0.4634 0.5604 0.4481 -0.0038 -0.0960 -0.0393 2   VAL B CG1 
184 C CG2 . VAL B 2  ? 0.4986 0.5719 0.5021 0.0089  -0.0402 -0.0744 2   VAL B CG2 
185 N N   . ASN B 3  ? 0.4673 0.4565 0.4125 0.0235  -0.0390 -0.0721 3   ASN B N   
186 C CA  . ASN B 3  ? 0.5084 0.4799 0.4169 0.0227  -0.0257 -0.0883 3   ASN B CA  
187 C C   . ASN B 3  ? 0.5539 0.5115 0.4489 0.0108  -0.0390 -0.0880 3   ASN B C   
188 O O   . ASN B 3  ? 0.6035 0.5295 0.4909 0.0079  -0.0343 -0.1036 3   ASN B O   
189 C CB  . ASN B 3  ? 0.5434 0.4917 0.4557 0.0345  -0.0014 -0.1080 3   ASN B CB  
190 C CG  . ASN B 3  ? 0.5117 0.4793 0.4467 0.0386  0.0177  -0.1116 3   ASN B CG  
191 O OD1 . ASN B 3  ? 0.4884 0.4573 0.3894 0.0348  0.0317  -0.1141 3   ASN B OD1 
192 N ND2 . ASN B 3  ? 0.5743 0.5579 0.5700 0.0466  0.0213  -0.1113 3   ASN B ND2 
193 N N   . GLN B 4  ? 0.4797 0.4582 0.3698 -0.0004 -0.0511 -0.0725 4   GLN B N   
194 C CA  . GLN B 4  ? 0.4908 0.4686 0.3789 -0.0192 -0.0604 -0.0726 4   GLN B CA  
195 C C   . GLN B 4  ? 0.4203 0.4355 0.3045 -0.0251 -0.0627 -0.0566 4   GLN B C   
196 O O   . GLN B 4  ? 0.4022 0.4284 0.2750 -0.0143 -0.0551 -0.0459 4   GLN B O   
197 C CB  . GLN B 4  ? 0.5330 0.4705 0.4369 -0.0262 -0.0618 -0.0648 4   GLN B CB  
198 C CG  . GLN B 4  ? 0.5561 0.4923 0.4686 -0.0155 -0.0674 -0.0391 4   GLN B CG  
199 C CD  . GLN B 4  ? 0.6129 0.5012 0.5293 -0.0144 -0.0675 -0.0239 4   GLN B CD  
200 O OE1 . GLN B 4  ? 0.6692 0.5256 0.5769 -0.0345 -0.0592 -0.0280 4   GLN B OE1 
201 N NE2 . GLN B 4  ? 0.6612 0.5450 0.5907 0.0089  -0.0761 -0.0055 4   GLN B NE2 
202 N N   . HIS B 5  ? 0.4250 0.4579 0.3201 -0.0448 -0.0681 -0.0571 5   HIS B N   
203 C CA  . HIS B 5  ? 0.4047 0.4723 0.3081 -0.0496 -0.0628 -0.0392 5   HIS B CA  
204 C C   . HIS B 5  ? 0.4157 0.4476 0.3123 -0.0548 -0.0555 -0.0194 5   HIS B C   
205 O O   . HIS B 5  ? 0.4763 0.4696 0.3765 -0.0674 -0.0571 -0.0173 5   HIS B O   
206 C CB  . HIS B 5  ? 0.4002 0.5082 0.3325 -0.0742 -0.0694 -0.0471 5   HIS B CB  
207 C CG  . HIS B 5  ? 0.4006 0.5582 0.3328 -0.0687 -0.0852 -0.0632 5   HIS B CG  
208 N ND1 . HIS B 5  ? 0.4748 0.6197 0.3964 -0.0864 -0.0999 -0.0905 5   HIS B ND1 
209 C CD2 . HIS B 5  ? 0.3954 0.6098 0.3270 -0.0448 -0.0881 -0.0541 5   HIS B CD2 
210 C CE1 . HIS B 5  ? 0.4517 0.6483 0.3619 -0.0760 -0.1172 -0.0983 5   HIS B CE1 
211 N NE2 . HIS B 5  ? 0.4382 0.6798 0.3572 -0.0469 -0.1108 -0.0738 5   HIS B NE2 
212 N N   . LEU B 6  ? 0.3877 0.4227 0.2631 -0.0446 -0.0452 -0.0044 6   LEU B N   
213 C CA  . LEU B 6  ? 0.4238 0.4236 0.2734 -0.0499 -0.0412 0.0142  6   LEU B CA  
214 C C   . LEU B 6  ? 0.4540 0.4642 0.2909 -0.0555 -0.0177 0.0284  6   LEU B C   
215 O O   . LEU B 6  ? 0.4392 0.4660 0.2623 -0.0427 -0.0025 0.0291  6   LEU B O   
216 C CB  . LEU B 6  ? 0.4229 0.4104 0.2484 -0.0386 -0.0489 0.0137  6   LEU B CB  
217 C CG  . LEU B 6  ? 0.4232 0.4097 0.2723 -0.0279 -0.0653 0.0015  6   LEU B CG  
218 C CD1 . LEU B 6  ? 0.4348 0.4314 0.2735 -0.0238 -0.0673 -0.0038 6   LEU B CD1 
219 C CD2 . LEU B 6  ? 0.5139 0.4701 0.3722 -0.0263 -0.0791 0.0136  6   LEU B CD2 
220 N N   . CYS B 7  ? 0.4557 0.4469 0.2936 -0.0729 -0.0069 0.0408  7   CYS B N   
221 C CA  . CYS B 7  ? 0.4718 0.4737 0.3072 -0.0787 0.0241  0.0543  7   CYS B CA  
222 C C   . CYS B 7  ? 0.5332 0.4703 0.3132 -0.0900 0.0389  0.0737  7   CYS B C   
223 O O   . CYS B 7  ? 0.5681 0.4607 0.3293 -0.0970 0.0251  0.0799  7   CYS B O   
224 C CB  . CYS B 7  ? 0.4627 0.5174 0.3632 -0.0948 0.0325  0.0489  7   CYS B CB  
225 S SG  . CYS B 7  ? 0.4619 0.5984 0.4140 -0.0821 0.0082  0.0278  7   CYS B SG  
226 N N   . GLY B 8  ? 0.3347 0.4782 0.4241 -0.1143 -0.0339 0.0571  8   GLY B N   
227 C CA  . GLY B 8  ? 0.3096 0.4575 0.4303 -0.1019 -0.0021 0.0777  8   GLY B CA  
228 C C   . GLY B 8  ? 0.3049 0.4036 0.3763 -0.0828 0.0196  0.0700  8   GLY B C   
229 O O   . GLY B 8  ? 0.3157 0.3988 0.3424 -0.0647 0.0191  0.0586  8   GLY B O   
230 N N   . SER B 9  ? 0.3197 0.3962 0.4053 -0.0879 0.0376  0.0805  9   SER B N   
231 C CA  . SER B 9  ? 0.3206 0.3585 0.3676 -0.0680 0.0534  0.0793  9   SER B CA  
232 C C   . SER B 9  ? 0.3323 0.3284 0.3432 -0.0695 0.0432  0.0499  9   SER B C   
233 O O   . SER B 9  ? 0.3612 0.3416 0.3434 -0.0489 0.0509  0.0465  9   SER B O   
234 C CB  . SER B 9  ? 0.3473 0.3665 0.4178 -0.0733 0.0717  0.1031  9   SER B CB  
235 O OG  . SER B 9  ? 0.3839 0.3686 0.4826 -0.1027 0.0630  0.0935  9   SER B OG  
236 N N   . HIS B 10 ? 0.3599 0.3416 0.3715 -0.0938 0.0264  0.0275  10  HIS B N   
237 C CA  . HIS B 10 ? 0.3844 0.3281 0.3546 -0.0933 0.0236  -0.0037 10  HIS B CA  
238 C C   . HIS B 10 ? 0.3831 0.3467 0.3155 -0.0760 0.0216  -0.0075 10  HIS B C   
239 O O   . HIS B 10 ? 0.4158 0.3596 0.3226 -0.0625 0.0329  -0.0193 10  HIS B O   
240 C CB  . HIS B 10 ? 0.4376 0.3642 0.4006 -0.1244 0.0033  -0.0319 10  HIS B CB  
241 C CG  . HIS B 10 ? 0.5303 0.4384 0.5414 -0.1519 -0.0014 -0.0295 10  HIS B CG  
242 N ND1 . HIS B 10 ? 0.5465 0.4621 0.6074 -0.1495 0.0144  0.0049  10  HIS B ND1 
243 C CD2 . HIS B 10 ? 0.5322 0.4126 0.5481 -0.1859 -0.0208 -0.0574 10  HIS B CD2 
244 C CE1 . HIS B 10 ? 0.5485 0.4424 0.6520 -0.1819 0.0072  0.0028  10  HIS B CE1 
245 N NE2 . HIS B 10 ? 0.6079 0.4776 0.6868 -0.2056 -0.0164 -0.0380 10  HIS B NE2 
246 N N   . LEU B 11 ? 0.3443 0.3478 0.2811 -0.0764 0.0083  0.0048  11  LEU B N   
247 C CA  . LEU B 11 ? 0.3491 0.3648 0.2559 -0.0623 0.0058  0.0065  11  LEU B CA  
248 C C   . LEU B 11 ? 0.3232 0.3373 0.2315 -0.0386 0.0223  0.0169  11  LEU B C   
249 O O   . LEU B 11 ? 0.3525 0.3566 0.2382 -0.0301 0.0274  0.0110  11  LEU B O   
250 C CB  . LEU B 11 ? 0.3408 0.3955 0.2622 -0.0655 -0.0140 0.0216  11  LEU B CB  
251 C CG  . LEU B 11 ? 0.3146 0.3772 0.2131 -0.0510 -0.0184 0.0313  11  LEU B CG  
252 C CD1 . LEU B 11 ? 0.3797 0.4174 0.2257 -0.0565 -0.0157 0.0167  11  LEU B CD1 
253 C CD2 . LEU B 11 ? 0.3418 0.4429 0.2626 -0.0536 -0.0426 0.0494  11  LEU B CD2 
254 N N   . VAL B 12 ? 0.3266 0.3524 0.2601 -0.0298 0.0307  0.0323  12  VAL B N   
255 C CA  . VAL B 12 ? 0.3215 0.3451 0.2451 -0.0092 0.0415  0.0380  12  VAL B CA  
256 C C   . VAL B 12 ? 0.3689 0.3683 0.2822 -0.0052 0.0471  0.0307  12  VAL B C   
257 O O   . VAL B 12 ? 0.3612 0.3595 0.2629 0.0053  0.0467  0.0268  12  VAL B O   
258 C CB  . VAL B 12 ? 0.3722 0.4156 0.3136 -0.0007 0.0527  0.0560  12  VAL B CB  
259 C CG1 . VAL B 12 ? 0.4498 0.4854 0.3695 0.0155  0.0615  0.0599  12  VAL B CG1 
260 C CG2 . VAL B 12 ? 0.3799 0.4514 0.3355 0.0076  0.0516  0.0615  12  VAL B CG2 
261 N N   . GLU B 13 ? 0.3160 0.2957 0.2414 -0.0141 0.0512  0.0285  13  GLU B N   
262 C CA  . GLU B 13 ? 0.3666 0.3232 0.2938 -0.0052 0.0582  0.0234  13  GLU B CA  
263 C C   . GLU B 13 ? 0.3770 0.3306 0.2899 -0.0046 0.0601  0.0034  13  GLU B C   
264 O O   . GLU B 13 ? 0.3752 0.3325 0.2960 0.0087  0.0650  0.0037  13  GLU B O   
265 C CB  . GLU B 13 ? 0.4013 0.3261 0.3486 -0.0145 0.0641  0.0237  13  GLU B CB  
266 C CG  . GLU B 13 ? 0.4873 0.3782 0.4423 -0.0056 0.0738  0.0102  13  GLU B CG  
267 C CD  . GLU B 13 ? 0.5672 0.4134 0.5446 -0.0170 0.0791  0.0081  13  GLU B CD  
268 O OE1 . GLU B 13 ? 0.5246 0.3689 0.5227 -0.0207 0.0797  0.0362  13  GLU B OE1 
269 O OE2 . GLU B 13 ? 0.5998 0.4099 0.5719 -0.0234 0.0846  -0.0221 13  GLU B OE2 
270 N N   . ALA B 14 ? 0.3675 0.3202 0.2606 -0.0194 0.0561  -0.0109 14  ALA B N   
271 C CA  . ALA B 14 ? 0.3649 0.3182 0.2358 -0.0196 0.0633  -0.0248 14  ALA B CA  
272 C C   . ALA B 14 ? 0.3587 0.3344 0.2316 -0.0122 0.0615  -0.0125 14  ALA B C   
273 O O   . ALA B 14 ? 0.3838 0.3654 0.2630 -0.0072 0.0728  -0.0155 14  ALA B O   
274 C CB  . ALA B 14 ? 0.4048 0.3545 0.2404 -0.0377 0.0554  -0.0382 14  ALA B CB  
275 N N   . LEU B 15 ? 0.3356 0.3232 0.2089 -0.0120 0.0489  0.0003  15  LEU B N   
276 C CA  . LEU B 15 ? 0.3438 0.3399 0.2203 -0.0065 0.0455  0.0074  15  LEU B CA  
277 C C   . LEU B 15 ? 0.3473 0.3479 0.2431 0.0035  0.0463  0.0072  15  LEU B C   
278 O O   . LEU B 15 ? 0.3679 0.3759 0.2753 0.0019  0.0458  0.0064  15  LEU B O   
279 C CB  . LEU B 15 ? 0.3462 0.3467 0.2222 -0.0022 0.0356  0.0165  15  LEU B CB  
280 C CG  . LEU B 15 ? 0.3322 0.3374 0.1990 -0.0086 0.0276  0.0242  15  LEU B CG  
281 C CD1 . LEU B 15 ? 0.3678 0.3846 0.2516 0.0019  0.0222  0.0341  15  LEU B CD1 
282 C CD2 . LEU B 15 ? 0.3960 0.3933 0.2510 -0.0125 0.0278  0.0303  15  LEU B CD2 
283 N N   . TYR B 16 ? 0.3153 0.3145 0.2174 0.0120  0.0453  0.0117  16  TYR B N   
284 C CA  . TYR B 16 ? 0.3282 0.3362 0.2436 0.0232  0.0397  0.0167  16  TYR B CA  
285 C C   . TYR B 16 ? 0.3331 0.3489 0.2773 0.0259  0.0468  0.0131  16  TYR B C   
286 O O   . TYR B 16 ? 0.3376 0.3742 0.3035 0.0283  0.0380  0.0147  16  TYR B O   
287 C CB  . TYR B 16 ? 0.3335 0.3362 0.2454 0.0320  0.0403  0.0304  16  TYR B CB  
288 C CG  . TYR B 16 ? 0.3115 0.3227 0.2350 0.0459  0.0323  0.0430  16  TYR B CG  
289 C CD1 . TYR B 16 ? 0.3297 0.3573 0.2346 0.0522  0.0152  0.0464  16  TYR B CD1 
290 C CD2 . TYR B 16 ? 0.3185 0.3191 0.2700 0.0542  0.0397  0.0511  16  TYR B CD2 
291 C CE1 . TYR B 16 ? 0.3503 0.3927 0.2630 0.0649  0.0005  0.0618  16  TYR B CE1 
292 C CE2 . TYR B 16 ? 0.3359 0.3480 0.3047 0.0709  0.0291  0.0696  16  TYR B CE2 
293 C CZ  . TYR B 16 ? 0.3421 0.3795 0.2906 0.0756  0.0070  0.0773  16  TYR B CZ  
294 O OH  . TYR B 16 ? 0.3632 0.4183 0.3267 0.0921  -0.0103 0.0994  16  TYR B OH  
295 N N   . LEU B 17 ? 0.3162 0.3176 0.2643 0.0252  0.0631  0.0057  17  LEU B N   
296 C CA  . LEU B 17 ? 0.3285 0.3372 0.3070 0.0336  0.0786  -0.0001 17  LEU B CA  
297 C C   . LEU B 17 ? 0.3390 0.3683 0.3208 0.0237  0.0880  -0.0052 17  LEU B C   
298 O O   . LEU B 17 ? 0.3519 0.4092 0.3757 0.0295  0.0947  -0.0017 17  LEU B O   
299 C CB  . LEU B 17 ? 0.3822 0.3586 0.3542 0.0362  0.0968  -0.0141 17  LEU B CB  
300 C CG  . LEU B 17 ? 0.3644 0.3143 0.3491 0.0455  0.0926  -0.0042 17  LEU B CG  
301 C CD1 . LEU B 17 ? 0.4222 0.3283 0.3989 0.0414  0.1085  -0.0253 17  LEU B CD1 
302 C CD2 . LEU B 17 ? 0.3945 0.3606 0.4235 0.0686  0.0893  0.0142  17  LEU B CD2 
303 N N   . VAL B 18 ? 0.3461 0.3655 0.2900 0.0086  0.0888  -0.0089 18  VAL B N   
304 C CA  . VAL B 18 ? 0.3452 0.3787 0.2862 -0.0025 0.1013  -0.0065 18  VAL B CA  
305 C C   . VAL B 18 ? 0.3180 0.3695 0.2886 -0.0092 0.0864  0.0052  18  VAL B C   
306 O O   . VAL B 18 ? 0.3687 0.4449 0.3748 -0.0154 0.0973  0.0109  18  VAL B O   
307 C CB  . VAL B 18 ? 0.4043 0.4207 0.2921 -0.0150 0.1016  -0.0075 18  VAL B CB  
308 C CG1 . VAL B 18 ? 0.4660 0.4931 0.3475 -0.0273 0.1098  0.0068  18  VAL B CG1 
309 C CG2 . VAL B 18 ? 0.4800 0.4799 0.3354 -0.0141 0.1169  -0.0266 18  VAL B CG2 
310 N N   . CYS B 19 ? 0.3233 0.3623 0.2815 -0.0096 0.0632  0.0072  19  CYS B N   
311 C CA  . CYS B 19 ? 0.3528 0.3942 0.3272 -0.0191 0.0474  0.0105  19  CYS B CA  
312 C C   . CYS B 19 ? 0.3669 0.4332 0.3805 -0.0162 0.0313  0.0081  19  CYS B C   
313 O O   . CYS B 19 ? 0.3547 0.4322 0.3988 -0.0306 0.0204  0.0082  19  CYS B O   
314 C CB  . CYS B 19 ? 0.3551 0.3694 0.2971 -0.0172 0.0332  0.0085  19  CYS B CB  
315 S SG  . CYS B 19 ? 0.3762 0.3723 0.2851 -0.0209 0.0424  0.0185  19  CYS B SG  
316 N N   . GLY B 20 ? 0.3366 0.4116 0.3524 0.0005  0.0263  0.0085  20  GLY B N   
317 C CA  . GLY B 20 ? 0.3649 0.4709 0.4179 0.0059  0.0061  0.0120  20  GLY B CA  
318 C C   . GLY B 20 ? 0.3971 0.4995 0.4354 -0.0045 -0.0246 0.0033  20  GLY B C   
319 O O   . GLY B 20 ? 0.3780 0.4504 0.3656 -0.0016 -0.0302 -0.0045 20  GLY B O   
320 N N   . GLU B 21 ? 0.3737 0.5080 0.4603 -0.0175 -0.0438 0.0024  21  GLU B N   
321 C CA  . GLU B 21 ? 0.4658 0.5949 0.5389 -0.0312 -0.0792 -0.0130 21  GLU B CA  
322 C C   . GLU B 21 ? 0.4116 0.4935 0.4570 -0.0474 -0.0747 -0.0281 21  GLU B C   
323 O O   . GLU B 21 ? 0.4853 0.5434 0.5011 -0.0545 -0.0993 -0.0490 21  GLU B O   
324 C CB  . GLU B 21 ? 0.4986 0.6782 0.6449 -0.0478 -0.1039 -0.0104 21  GLU B CB  
325 C CG  . GLU B 21 ? 0.5760 0.8104 0.7819 -0.0298 -0.0984 0.0113  21  GLU B CG  
326 C CD  . GLU B 21 ? 0.7179 0.9649 0.8959 -0.0062 -0.1250 0.0199  21  GLU B CD  
327 O OE1 . GLU B 21 ? 0.7923 1.0111 0.8989 -0.0062 -0.1471 0.0075  21  GLU B OE1 
328 O OE2 . GLU B 21 ? 0.7660 1.0499 0.9928 0.0146  -0.1212 0.0411  21  GLU B OE2 
329 N N   . ARG B 22 ? 0.4139 0.4793 0.4657 -0.0520 -0.0448 -0.0181 22  ARG B N   
330 C CA  . ARG B 22 ? 0.4073 0.4250 0.4365 -0.0621 -0.0406 -0.0245 22  ARG B CA  
331 C C   . ARG B 22 ? 0.4212 0.4041 0.3893 -0.0421 -0.0404 -0.0354 22  ARG B C   
332 O O   . ARG B 22 ? 0.5004 0.4413 0.4506 -0.0443 -0.0440 -0.0476 22  ARG B O   
333 C CB  . ARG B 22 ? 0.4285 0.4425 0.4708 -0.0690 -0.0105 -0.0036 22  ARG B CB  
334 C CG  . ARG B 22 ? 0.4417 0.4872 0.5466 -0.0916 -0.0013 0.0101  22  ARG B CG  
335 C CD  . ARG B 22 ? 0.5144 0.5579 0.6124 -0.0952 0.0334  0.0331  22  ARG B CD  
336 N NE  . ARG B 22 ? 0.5319 0.5982 0.6085 -0.0758 0.0549  0.0351  22  ARG B NE  
337 C CZ  . ARG B 22 ? 0.5285 0.5980 0.5841 -0.0758 0.0848  0.0484  22  ARG B CZ  
338 N NH1 . ARG B 22 ? 0.5093 0.5656 0.5602 -0.0928 0.0983  0.0689  22  ARG B NH1 
339 N NH2 . ARG B 22 ? 0.4839 0.5658 0.5179 -0.0589 0.1013  0.0409  22  ARG B NH2 
340 N N   . GLY B 23 ? 0.5071 0.4650 0.3220 -0.1375 0.0528  -0.0378 23  GLY B N   
341 C CA  . GLY B 23 ? 0.4903 0.4300 0.3057 -0.1195 0.0600  -0.0373 23  GLY B CA  
342 C C   . GLY B 23 ? 0.4996 0.4530 0.2979 -0.0954 0.0567  -0.0219 23  GLY B C   
343 O O   . GLY B 23 ? 0.4846 0.4556 0.2688 -0.0957 0.0470  -0.0109 23  GLY B O   
344 N N   . PHE B 24 ? 0.4781 0.4259 0.2787 -0.0769 0.0661  -0.0192 24  PHE B N   
345 C CA  . PHE B 24 ? 0.4653 0.4343 0.2528 -0.0533 0.0635  0.0028  24  PHE B CA  
346 C C   . PHE B 24 ? 0.4706 0.4251 0.2630 -0.0448 0.0895  0.0045  24  PHE B C   
347 O O   . PHE B 24 ? 0.4880 0.4263 0.3064 -0.0473 0.1031  -0.0164 24  PHE B O   
348 C CB  . PHE B 24 ? 0.4563 0.4594 0.2529 -0.0462 0.0429  0.0038  24  PHE B CB  
349 C CG  . PHE B 24 ? 0.3929 0.4070 0.2182 -0.0472 0.0428  -0.0122 24  PHE B CG  
350 C CD1 . PHE B 24 ? 0.3948 0.4137 0.2444 -0.0666 0.0384  -0.0253 24  PHE B CD1 
351 C CD2 . PHE B 24 ? 0.4440 0.4648 0.2721 -0.0305 0.0496  -0.0101 24  PHE B CD2 
352 C CE1 . PHE B 24 ? 0.3748 0.4014 0.2472 -0.0713 0.0381  -0.0339 24  PHE B CE1 
353 C CE2 . PHE B 24 ? 0.4338 0.4644 0.2876 -0.0378 0.0490  -0.0254 24  PHE B CE2 
354 C CZ  . PHE B 24 ? 0.4144 0.4459 0.2886 -0.0594 0.0420  -0.0356 24  PHE B CZ  
355 N N   . PHE B 25 ? 0.5305 0.4542 0.2814 -0.0471 0.1034  0.0326  25  PHE B N   
356 C CA  . PHE B 25 ? 0.5261 0.4378 0.3535 -0.0218 0.1187  0.0305  25  PHE B CA  
357 C C   . PHE B 25 ? 0.4792 0.4529 0.3526 -0.0038 0.0796  0.0456  25  PHE B C   
358 O O   . PHE B 25 ? 0.4970 0.4899 0.3426 -0.0046 0.0391  0.0770  25  PHE B O   
359 C CB  . PHE B 25 ? 0.5710 0.4172 0.4366 -0.0034 0.1279  0.0490  25  PHE B CB  
360 C CG  . PHE B 25 ? 0.6308 0.4655 0.4961 0.0096  0.0828  0.0972  25  PHE B CG  
361 C CD1 . PHE B 25 ? 0.6938 0.4949 0.4748 -0.0156 0.0703  0.1214  25  PHE B CD1 
362 C CD2 . PHE B 25 ? 0.6372 0.4934 0.5866 0.0448  0.0524  0.1191  25  PHE B CD2 
363 C CE1 . PHE B 25 ? 0.7195 0.5021 0.4898 -0.0092 0.0278  0.1680  25  PHE B CE1 
364 C CE2 . PHE B 25 ? 0.6415 0.4803 0.5850 0.0553  0.0060  0.1669  25  PHE B CE2 
365 C CZ  . PHE B 25 ? 0.6944 0.4921 0.5437 0.0268  -0.0062 0.1922  25  PHE B CZ  
366 N N   . TYR B 26 ? 0.4003 0.4067 0.3381 0.0069  0.0928  0.0217  26  TYR B N   
367 C CA  . TYR B 26 ? 0.3616 0.4315 0.3486 0.0194  0.0597  0.0303  26  TYR B CA  
368 C C   . TYR B 26 ? 0.4111 0.4881 0.5115 0.0525  0.0632  0.0353  26  TYR B C   
369 O O   . TYR B 26 ? 0.3734 0.4452 0.5245 0.0567  0.1043  0.0034  26  TYR B O   
370 C CB  . TYR B 26 ? 0.3614 0.4678 0.3267 -0.0005 0.0714  -0.0036 26  TYR B CB  
371 C CG  . TYR B 26 ? 0.3527 0.5224 0.3697 0.0068  0.0424  0.0001  26  TYR B CG  
372 C CD1 . TYR B 26 ? 0.3593 0.5624 0.3487 0.0058  -0.0059 0.0269  26  TYR B CD1 
373 C CD2 . TYR B 26 ? 0.3467 0.5448 0.4369 0.0101  0.0645  -0.0246 26  TYR B CD2 
374 C CE1 . TYR B 26 ? 0.3903 0.6503 0.4228 0.0083  -0.0338 0.0302  26  TYR B CE1 
375 C CE2 . TYR B 26 ? 0.3106 0.5706 0.4478 0.0118  0.0379  -0.0215 26  TYR B CE2 
376 C CZ  . TYR B 26 ? 0.3260 0.6154 0.4337 0.0110  -0.0125 0.0065  26  TYR B CZ  
377 O OH  . TYR B 26 ? 0.3915 0.7417 0.5424 0.0088  -0.0404 0.0094  26  TYR B OH  
378 N N   . THR B 27 ? 0.4036 0.4931 0.5439 0.0757  0.0198  0.0744  27  THR B N   
379 C CA  . THR B 27 ? 0.4344 0.5339 0.6909 0.1143  0.0145  0.0836  27  THR B CA  
380 C C   . THR B 27 ? 0.4502 0.6233 0.7568 0.1257  -0.0363 0.1066  27  THR B C   
381 O O   . THR B 27 ? 0.4726 0.6427 0.7711 0.1361  -0.0857 0.1501  27  THR B O   
382 C CB  . THR B 27 ? 0.5093 0.5360 0.7709 0.1359  0.0078  0.1127  27  THR B CB  
383 O OG1 . THR B 27 ? 0.5838 0.5427 0.7922 0.1190  0.0563  0.0886  27  THR B OG1 
384 C CG2 . THR B 27 ? 0.5543 0.5902 0.9450 0.1828  0.0017  0.1188  27  THR B CG2 
385 N N   . PRO B 28 ? 0.3949 0.6333 0.7481 0.1194  -0.0270 0.0793  28  PRO B N   
386 C CA  . PRO B 28 ? 0.4244 0.7371 0.8237 0.1250  -0.0757 0.0993  28  PRO B CA  
387 C C   . PRO B 28 ? 0.4902 0.8255 1.0031 0.1676  -0.1071 0.1280  28  PRO B C   
388 O O   . PRO B 28 ? 0.4781 0.8680 1.0201 0.1725  -0.1589 0.1556  28  PRO B O   
389 C CB  . PRO B 28 ? 0.4122 0.7793 0.8365 0.1046  -0.0478 0.0575  28  PRO B CB  
390 C CG  . PRO B 28 ? 0.3105 0.6386 0.7503 0.1039  0.0160  0.0186  28  PRO B CG  
391 C CD  . PRO B 28 ? 0.3642 0.6091 0.7232 0.1016  0.0275  0.0297  28  PRO B CD  
392 N N   . LYS B 29 ? 0.5625 0.8568 1.1407 0.1989  -0.0789 0.1214  29  LYS B N   
393 C CA  . LYS B 29 ? 0.5954 0.9040 1.2907 0.2474  -0.1079 0.1461  29  LYS B CA  
394 C C   . LYS B 29 ? 0.6504 1.0534 1.4396 0.2550  -0.1121 0.1245  29  LYS B C   
395 O O   . LYS B 29 ? 0.6236 1.0700 1.4316 0.2345  -0.0710 0.0825  29  LYS B O   
396 C CB  . LYS B 29 ? 0.6845 0.9634 1.3353 0.2554  -0.1747 0.2052  29  LYS B CB  
397 C CG  . LYS B 29 ? 0.8119 1.0782 1.5270 0.2946  -0.2012 0.2208  29  LYS B CG  
398 C CD  . LYS B 29 ? 0.8661 1.1748 1.5566 0.2878  -0.2601 0.2485  29  LYS B CD  
399 C CE  . LYS B 29 ? 0.8296 1.0930 1.3878 0.2541  -0.2928 0.2822  29  LYS B CE  
400 N NZ  . LYS B 29 ? 0.9116 1.0800 1.4259 0.2658  -0.3031 0.3142  29  LYS B NZ  
401 S S   . SO4 C .  ? 0.9523 0.8362 1.0152 -0.0193 -0.0013 -0.0480 101 SO4 B S   
402 O O1  . SO4 C .  ? 0.9137 0.7915 0.9500 -0.0211 0.0100  -0.0663 101 SO4 B O1  
403 O O2  . SO4 C .  ? 0.8153 0.7126 0.8766 -0.0107 0.0086  -0.0420 101 SO4 B O2  
404 O O3  . SO4 C .  ? 0.8440 0.7376 0.8903 -0.0292 -0.0178 -0.0322 101 SO4 B O3  
405 O O4  . SO4 C .  ? 0.8804 0.7434 0.9888 -0.0167 -0.0072 -0.0507 101 SO4 B O4  
# 
