data_9HBG
# 
_entry.id   9HBG 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.403 
_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   9HBG         pdb_00009hbg 10.2210/pdb9hbg/pdb 
WWPDB D_1292143015 ?            ?                   
# 
loop_
_pdbx_audit_revision_history.ordinal 
_pdbx_audit_revision_history.data_content_type 
_pdbx_audit_revision_history.major_revision 
_pdbx_audit_revision_history.minor_revision 
_pdbx_audit_revision_history.revision_date 
_pdbx_audit_revision_history.part_number 
1 'Structure model' 1 0 2025-04-16 ? 
2 'Structure model' 1 1 2025-05-28 ? 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
_pdbx_audit_revision_details.details             ? 
# 
_pdbx_audit_revision_group.ordinal             1 
_pdbx_audit_revision_group.revision_ordinal    2 
_pdbx_audit_revision_group.data_content_type   'Structure model' 
_pdbx_audit_revision_group.group               'Database references' 
# 
loop_
_pdbx_audit_revision_category.ordinal 
_pdbx_audit_revision_category.revision_ordinal 
_pdbx_audit_revision_category.data_content_type 
_pdbx_audit_revision_category.category 
1 2 'Structure model' citation        
2 2 'Structure model' citation_author 
# 
loop_
_pdbx_audit_revision_item.ordinal 
_pdbx_audit_revision_item.revision_ordinal 
_pdbx_audit_revision_item.data_content_type 
_pdbx_audit_revision_item.item 
1 2 'Structure model' '_citation.journal_volume'          
2 2 'Structure model' '_citation_author.identifier_ORCID' 
3 2 'Structure model' '_citation_author.name'             
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9HBG 
_pdbx_database_status.recvd_initial_deposition_date   2024-11-06 
_pdbx_database_status.SG_entry                        N 
_pdbx_database_status.deposit_site                    PDBE 
_pdbx_database_status.process_site                    PDBE 
_pdbx_database_status.status_code_cs                  ? 
_pdbx_database_status.status_code_nmr_data            ? 
_pdbx_database_status.methods_development_category    ? 
_pdbx_database_status.pdb_format_compatible           Y 
# 
_pdbx_database_related.db_name        PDB 
_pdbx_database_related.details        . 
_pdbx_database_related.db_id          8C9Y 
_pdbx_database_related.content_type   unspecified 
# 
_pdbx_contact_author.id                 2 
_pdbx_contact_author.email              peter.crowley@universityofgalway.ie 
_pdbx_contact_author.name_first         Peter 
_pdbx_contact_author.name_last          Crowley 
_pdbx_contact_author.name_mi            B 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0002-5365-0096 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Mockler, N.M.' 1 0000-0003-3392-9564 
'Crowley, P.B.' 2 0000-0002-5365-0096 
# 
_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                   GE 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            Chemistry 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            ? 
_citation.journal_id_ISSN           0947-6539 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            31 
_citation.language                  ? 
_citation.page_first                e202500732 
_citation.page_last                 e202500732 
_citation.title                     'Making and Breaking Supramolecular Synthons for Modular Protein Frameworks.' 
_citation.year                      2025 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      10.1002/chem.202500732 
_citation.pdbx_database_id_PubMed   40178192 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Mockler, N.M.' 1 ?                   
primary 'Raston, C.L.'  2 0000-0003-4753-0079 
primary 'Crowley, P.B.' 3 0000-0002-5365-0096 
# 
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 'Fucose-binding lectin protein' 9872.778 1   ? 'Pro0, S1K' ? 
'Ralstonia solanacearum lectin with a Pro-Lys N-terminus' 
2 non-polymer syn beta-D-fructopyranose           180.156  2   ? ?           ? ? 
3 non-polymer syn 'phosphonato-calix[6]arene'     1116.611 1   ? ?           ? ? 
4 water       nat water                           18.015   120 ? ?           ? ? 
# 
_entity_poly.entity_id                      1 
_entity_poly.type                           'polypeptide(L)' 
_entity_poly.nstd_linkage                   no 
_entity_poly.nstd_monomer                   no 
_entity_poly.pdbx_seq_one_letter_code       
;PKSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGN
GWTKGAYTATN
;
_entity_poly.pdbx_seq_one_letter_code_can   
;PKSVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGN
GWTKGAYTATN
;
_entity_poly.pdbx_strand_id                 A 
_entity_poly.pdbx_target_identifier         ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
2 beta-D-fructopyranose       BDF 
3 'phosphonato-calix[6]arene' 7AZ 
4 water                       HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  PRO n 
1 2  LYS n 
1 3  SER n 
1 4  VAL n 
1 5  GLN n 
1 6  THR n 
1 7  ALA n 
1 8  ALA n 
1 9  THR n 
1 10 SER n 
1 11 TRP n 
1 12 GLY n 
1 13 THR n 
1 14 VAL n 
1 15 PRO n 
1 16 SER n 
1 17 ILE n 
1 18 ARG n 
1 19 VAL n 
1 20 TYR n 
1 21 THR n 
1 22 ALA n 
1 23 ASN n 
1 24 ASN n 
1 25 GLY n 
1 26 LYS n 
1 27 ILE n 
1 28 THR n 
1 29 GLU n 
1 30 ARG n 
1 31 CYS n 
1 32 TRP n 
1 33 ASP n 
1 34 GLY n 
1 35 LYS n 
1 36 GLY n 
1 37 TRP n 
1 38 TYR n 
1 39 THR n 
1 40 GLY n 
1 41 ALA n 
1 42 PHE n 
1 43 ASN n 
1 44 GLU n 
1 45 PRO n 
1 46 GLY n 
1 47 ASP n 
1 48 ASN n 
1 49 VAL n 
1 50 SER n 
1 51 VAL n 
1 52 THR n 
1 53 SER n 
1 54 TRP n 
1 55 LEU n 
1 56 VAL n 
1 57 GLY n 
1 58 SER n 
1 59 ALA n 
1 60 ILE n 
1 61 HIS n 
1 62 ILE n 
1 63 ARG n 
1 64 VAL n 
1 65 TYR n 
1 66 ALA n 
1 67 SER n 
1 68 THR n 
1 69 GLY n 
1 70 THR n 
1 71 THR n 
1 72 THR n 
1 73 THR n 
1 74 GLU n 
1 75 TRP n 
1 76 CYS n 
1 77 TRP n 
1 78 ASP n 
1 79 GLY n 
1 80 ASN n 
1 81 GLY n 
1 82 TRP n 
1 83 THR n 
1 84 LYS n 
1 85 GLY n 
1 86 ALA n 
1 87 TYR n 
1 88 THR n 
1 89 ALA n 
1 90 THR n 
1 91 ASN n 
# 
_entity_src_gen.entity_id                          1 
_entity_src_gen.pdbx_src_id                        1 
_entity_src_gen.pdbx_alt_source_flag               sample 
_entity_src_gen.pdbx_seq_type                      'Biological sequence' 
_entity_src_gen.pdbx_beg_seq_num                   1 
_entity_src_gen.pdbx_end_seq_num                   91 
_entity_src_gen.gene_src_common_name               ? 
_entity_src_gen.gene_src_genus                     ? 
_entity_src_gen.pdbx_gene_src_gene                 'E7Z57_08365, HF909_06975, LBW55_09125, RUN39_v1_50103' 
_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      'Ralstonia solanacearum' 
_entity_src_gen.pdbx_gene_src_ncbi_taxonomy_id     305 
_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      'Escherichia coli' 
_entity_src_gen.pdbx_host_org_ncbi_taxonomy_id     562 
_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                   ? 
# 
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 
7AZ non-polymer                  . 'phosphonato-calix[6]arene' ?                                       'C42 H42 O24 P6' 1116.611 
ALA 'L-peptide linking'          y ALANINE                     ?                                       'C3 H7 N O2'     89.093   
ARG 'L-peptide linking'          y ARGININE                    ?                                       'C6 H15 N4 O2 1' 175.209  
ASN 'L-peptide linking'          y ASPARAGINE                  ?                                       'C4 H8 N2 O3'    132.118  
ASP 'L-peptide linking'          y 'ASPARTIC ACID'             ?                                       'C4 H7 N O4'     133.103  
BDF 'D-saccharide, beta linking' . beta-D-fructopyranose       'beta-D-fructose; D-fructose; fructose' 'C6 H12 O6'      180.156  
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  
THR 'L-peptide linking'          y THREONINE                   ?                                       'C4 H9 N O3'     119.119  
TRP 'L-peptide linking'          y TRYPTOPHAN                  ?                                       'C11 H12 N2 O2'  204.225  
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_chem_comp_identifier.comp_id 
_pdbx_chem_comp_identifier.type 
_pdbx_chem_comp_identifier.program 
_pdbx_chem_comp_identifier.program_version 
_pdbx_chem_comp_identifier.identifier 
BDF 'CONDENSED IUPAC CARBOHYDRATE SYMBOL' GMML     1.0 DFrupb             
BDF 'COMMON NAME'                         GMML     1.0 b-D-fructopyranose 
BDF 'IUPAC CARBOHYDRATE SYMBOL'           PDB-CARE 1.0 b-D-Frup           
BDF 'SNFG CARBOHYDRATE SYMBOL'            GMML     1.0 Fru                
# 
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  PRO 1  0  0  PRO PRO A . n 
A 1 2  LYS 2  1  1  LYS LYS A . n 
A 1 3  SER 3  2  2  SER SER A . n 
A 1 4  VAL 4  3  3  VAL VAL A . n 
A 1 5  GLN 5  4  4  GLN GLN A . n 
A 1 6  THR 6  5  5  THR THR A . n 
A 1 7  ALA 7  6  6  ALA ALA A . n 
A 1 8  ALA 8  7  7  ALA ALA A . n 
A 1 9  THR 9  8  8  THR THR A . n 
A 1 10 SER 10 9  9  SER SER A . n 
A 1 11 TRP 11 10 10 TRP TRP A . n 
A 1 12 GLY 12 11 11 GLY GLY A . n 
A 1 13 THR 13 12 12 THR THR A . n 
A 1 14 VAL 14 13 13 VAL VAL A . n 
A 1 15 PRO 15 14 14 PRO PRO A . n 
A 1 16 SER 16 15 15 SER SER A . n 
A 1 17 ILE 17 16 16 ILE ILE A . n 
A 1 18 ARG 18 17 17 ARG ARG A . n 
A 1 19 VAL 19 18 18 VAL VAL A . n 
A 1 20 TYR 20 19 19 TYR TYR A . n 
A 1 21 THR 21 20 20 THR THR A . n 
A 1 22 ALA 22 21 21 ALA ALA A . n 
A 1 23 ASN 23 22 22 ASN ASN A . n 
A 1 24 ASN 24 23 23 ASN ASN A . n 
A 1 25 GLY 25 24 24 GLY GLY A . n 
A 1 26 LYS 26 25 25 LYS LYS A . n 
A 1 27 ILE 27 26 26 ILE ILE A . n 
A 1 28 THR 28 27 27 THR THR A . n 
A 1 29 GLU 29 28 28 GLU GLU A . n 
A 1 30 ARG 30 29 29 ARG ARG A . n 
A 1 31 CYS 31 30 30 CYS CYS A . n 
A 1 32 TRP 32 31 31 TRP TRP A . n 
A 1 33 ASP 33 32 32 ASP ASP A . n 
A 1 34 GLY 34 33 33 GLY GLY A . n 
A 1 35 LYS 35 34 34 LYS LYS A . n 
A 1 36 GLY 36 35 35 GLY GLY A . n 
A 1 37 TRP 37 36 36 TRP TRP A . n 
A 1 38 TYR 38 37 37 TYR TYR A . n 
A 1 39 THR 39 38 38 THR THR A . n 
A 1 40 GLY 40 39 39 GLY GLY A . n 
A 1 41 ALA 41 40 40 ALA ALA A . n 
A 1 42 PHE 42 41 41 PHE PHE A . n 
A 1 43 ASN 43 42 42 ASN ASN A . n 
A 1 44 GLU 44 43 43 GLU GLU A . n 
A 1 45 PRO 45 44 44 PRO PRO A . n 
A 1 46 GLY 46 45 45 GLY GLY A . n 
A 1 47 ASP 47 46 46 ASP ASP A . n 
A 1 48 ASN 48 47 47 ASN ASN A . n 
A 1 49 VAL 49 48 48 VAL VAL A . n 
A 1 50 SER 50 49 49 SER SER A . n 
A 1 51 VAL 51 50 50 VAL VAL A . n 
A 1 52 THR 52 51 51 THR THR A . n 
A 1 53 SER 53 52 52 SER SER A . n 
A 1 54 TRP 54 53 53 TRP TRP A . n 
A 1 55 LEU 55 54 54 LEU LEU A . n 
A 1 56 VAL 56 55 55 VAL VAL A . n 
A 1 57 GLY 57 56 56 GLY GLY A . n 
A 1 58 SER 58 57 57 SER SER A . n 
A 1 59 ALA 59 58 58 ALA ALA A . n 
A 1 60 ILE 60 59 59 ILE ILE A . n 
A 1 61 HIS 61 60 60 HIS HIS A . n 
A 1 62 ILE 62 61 61 ILE ILE A . n 
A 1 63 ARG 63 62 62 ARG ARG A . n 
A 1 64 VAL 64 63 63 VAL VAL A . n 
A 1 65 TYR 65 64 64 TYR TYR A . n 
A 1 66 ALA 66 65 65 ALA ALA A . n 
A 1 67 SER 67 66 66 SER SER A . n 
A 1 68 THR 68 67 67 THR THR A . n 
A 1 69 GLY 69 68 68 GLY GLY A . n 
A 1 70 THR 70 69 69 THR THR A . n 
A 1 71 THR 71 70 70 THR THR A . n 
A 1 72 THR 72 71 71 THR THR A . n 
A 1 73 THR 73 72 72 THR THR A . n 
A 1 74 GLU 74 73 73 GLU GLU A . n 
A 1 75 TRP 75 74 74 TRP TRP A . n 
A 1 76 CYS 76 75 75 CYS CYS A . n 
A 1 77 TRP 77 76 76 TRP TRP A . n 
A 1 78 ASP 78 77 77 ASP ASP A . n 
A 1 79 GLY 79 78 78 GLY GLY A . n 
A 1 80 ASN 80 79 79 ASN ASN A . n 
A 1 81 GLY 81 80 80 GLY GLY A . n 
A 1 82 TRP 82 81 81 TRP TRP A . n 
A 1 83 THR 83 82 82 THR THR A . n 
A 1 84 LYS 84 83 83 LYS LYS A . n 
A 1 85 GLY 85 84 84 GLY GLY A . n 
A 1 86 ALA 86 85 85 ALA ALA A . n 
A 1 87 TYR 87 86 86 TYR TYR A . n 
A 1 88 THR 88 87 87 THR THR A . n 
A 1 89 ALA 89 88 88 ALA ALA A . n 
A 1 90 THR 90 89 89 THR THR A . n 
A 1 91 ASN 91 90 90 ASN ASN A . n 
# 
loop_
_pdbx_entity_instance_feature.ordinal 
_pdbx_entity_instance_feature.comp_id 
_pdbx_entity_instance_feature.asym_id 
_pdbx_entity_instance_feature.seq_num 
_pdbx_entity_instance_feature.auth_comp_id 
_pdbx_entity_instance_feature.auth_asym_id 
_pdbx_entity_instance_feature.auth_seq_num 
_pdbx_entity_instance_feature.feature_type 
_pdbx_entity_instance_feature.details 
1 7AZ ? ? 7AZ ? ? 'SUBJECT OF INVESTIGATION' ? 
2 BDF ? ? BDF ? ? 'SUBJECT OF INVESTIGATION' ? 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
B 2 BDF 1   101 101 BDF BDF A . 
C 2 BDF 1   102 201 BDF BDF A . 
D 3 7AZ 1   103 301 7AZ 7AZ A . 
E 4 HOH 1   201 137 HOH HOH A . 
E 4 HOH 2   202 75  HOH HOH A . 
E 4 HOH 3   203 107 HOH HOH A . 
E 4 HOH 4   204 84  HOH HOH A . 
E 4 HOH 5   205 140 HOH HOH A . 
E 4 HOH 6   206 61  HOH HOH A . 
E 4 HOH 7   207 67  HOH HOH A . 
E 4 HOH 8   208 2   HOH HOH A . 
E 4 HOH 9   209 57  HOH HOH A . 
E 4 HOH 10  210 95  HOH HOH A . 
E 4 HOH 11  211 35  HOH HOH A . 
E 4 HOH 12  212 14  HOH HOH A . 
E 4 HOH 13  213 89  HOH HOH A . 
E 4 HOH 14  214 4   HOH HOH A . 
E 4 HOH 15  215 62  HOH HOH A . 
E 4 HOH 16  216 90  HOH HOH A . 
E 4 HOH 17  217 17  HOH HOH A . 
E 4 HOH 18  218 68  HOH HOH A . 
E 4 HOH 19  219 93  HOH HOH A . 
E 4 HOH 20  220 5   HOH HOH A . 
E 4 HOH 21  221 48  HOH HOH A . 
E 4 HOH 22  222 6   HOH HOH A . 
E 4 HOH 23  223 44  HOH HOH A . 
E 4 HOH 24  224 7   HOH HOH A . 
E 4 HOH 25  225 9   HOH HOH A . 
E 4 HOH 26  226 23  HOH HOH A . 
E 4 HOH 27  227 74  HOH HOH A . 
E 4 HOH 28  228 38  HOH HOH A . 
E 4 HOH 29  229 130 HOH HOH A . 
E 4 HOH 30  230 16  HOH HOH A . 
E 4 HOH 31  231 40  HOH HOH A . 
E 4 HOH 32  232 12  HOH HOH A . 
E 4 HOH 33  233 21  HOH HOH A . 
E 4 HOH 34  234 60  HOH HOH A . 
E 4 HOH 35  235 55  HOH HOH A . 
E 4 HOH 36  236 46  HOH HOH A . 
E 4 HOH 37  237 85  HOH HOH A . 
E 4 HOH 38  238 22  HOH HOH A . 
E 4 HOH 39  239 13  HOH HOH A . 
E 4 HOH 40  240 99  HOH HOH A . 
E 4 HOH 41  241 32  HOH HOH A . 
E 4 HOH 42  242 10  HOH HOH A . 
E 4 HOH 43  243 45  HOH HOH A . 
E 4 HOH 44  244 24  HOH HOH A . 
E 4 HOH 45  245 72  HOH HOH A . 
E 4 HOH 46  246 94  HOH HOH A . 
E 4 HOH 47  247 53  HOH HOH A . 
E 4 HOH 48  248 65  HOH HOH A . 
E 4 HOH 49  249 52  HOH HOH A . 
E 4 HOH 50  250 43  HOH HOH A . 
E 4 HOH 51  251 37  HOH HOH A . 
E 4 HOH 52  252 29  HOH HOH A . 
E 4 HOH 53  253 8   HOH HOH A . 
E 4 HOH 54  254 119 HOH HOH A . 
E 4 HOH 55  255 97  HOH HOH A . 
E 4 HOH 56  256 47  HOH HOH A . 
E 4 HOH 57  257 77  HOH HOH A . 
E 4 HOH 58  258 18  HOH HOH A . 
E 4 HOH 59  259 69  HOH HOH A . 
E 4 HOH 60  260 1   HOH HOH A . 
E 4 HOH 61  261 111 HOH HOH A . 
E 4 HOH 62  262 3   HOH HOH A . 
E 4 HOH 63  263 109 HOH HOH A . 
E 4 HOH 64  264 81  HOH HOH A . 
E 4 HOH 65  265 108 HOH HOH A . 
E 4 HOH 66  266 11  HOH HOH A . 
E 4 HOH 67  267 116 HOH HOH A . 
E 4 HOH 68  268 19  HOH HOH A . 
E 4 HOH 69  269 49  HOH HOH A . 
E 4 HOH 70  270 78  HOH HOH A . 
E 4 HOH 71  271 122 HOH HOH A . 
E 4 HOH 72  272 71  HOH HOH A . 
E 4 HOH 73  273 123 HOH HOH A . 
E 4 HOH 74  274 31  HOH HOH A . 
E 4 HOH 75  275 50  HOH HOH A . 
E 4 HOH 76  276 34  HOH HOH A . 
E 4 HOH 77  277 114 HOH HOH A . 
E 4 HOH 78  278 132 HOH HOH A . 
E 4 HOH 79  279 100 HOH HOH A . 
E 4 HOH 80  280 20  HOH HOH A . 
E 4 HOH 81  281 42  HOH HOH A . 
E 4 HOH 82  282 115 HOH HOH A . 
E 4 HOH 83  283 70  HOH HOH A . 
E 4 HOH 84  284 73  HOH HOH A . 
E 4 HOH 85  285 86  HOH HOH A . 
E 4 HOH 86  286 76  HOH HOH A . 
E 4 HOH 87  287 41  HOH HOH A . 
E 4 HOH 88  288 28  HOH HOH A . 
E 4 HOH 89  289 58  HOH HOH A . 
E 4 HOH 90  290 112 HOH HOH A . 
E 4 HOH 91  291 56  HOH HOH A . 
E 4 HOH 92  292 136 HOH HOH A . 
E 4 HOH 93  293 83  HOH HOH A . 
E 4 HOH 94  294 134 HOH HOH A . 
E 4 HOH 95  295 66  HOH HOH A . 
E 4 HOH 96  296 51  HOH HOH A . 
E 4 HOH 97  297 80  HOH HOH A . 
E 4 HOH 98  298 91  HOH HOH A . 
E 4 HOH 99  299 117 HOH HOH A . 
E 4 HOH 100 300 63  HOH HOH A . 
E 4 HOH 101 301 121 HOH HOH A . 
E 4 HOH 102 302 135 HOH HOH A . 
E 4 HOH 103 303 118 HOH HOH A . 
E 4 HOH 104 304 59  HOH HOH A . 
E 4 HOH 105 305 27  HOH HOH A . 
E 4 HOH 106 306 39  HOH HOH A . 
E 4 HOH 107 307 36  HOH HOH A . 
E 4 HOH 108 308 26  HOH HOH A . 
E 4 HOH 109 309 15  HOH HOH A . 
E 4 HOH 110 310 25  HOH HOH A . 
E 4 HOH 111 311 79  HOH HOH A . 
E 4 HOH 112 312 96  HOH HOH A . 
E 4 HOH 113 313 126 HOH HOH A . 
E 4 HOH 114 314 120 HOH HOH A . 
E 4 HOH 115 315 64  HOH HOH A . 
E 4 HOH 116 316 33  HOH HOH A . 
E 4 HOH 117 317 54  HOH HOH A . 
E 4 HOH 118 318 101 HOH HOH A . 
E 4 HOH 119 319 98  HOH HOH A . 
E 4 HOH 120 320 138 HOH HOH A . 
# 
loop_
_pdbx_unobs_or_zero_occ_atoms.id 
_pdbx_unobs_or_zero_occ_atoms.PDB_model_num 
_pdbx_unobs_or_zero_occ_atoms.polymer_flag 
_pdbx_unobs_or_zero_occ_atoms.occupancy_flag 
_pdbx_unobs_or_zero_occ_atoms.auth_asym_id 
_pdbx_unobs_or_zero_occ_atoms.auth_comp_id 
_pdbx_unobs_or_zero_occ_atoms.auth_seq_id 
_pdbx_unobs_or_zero_occ_atoms.PDB_ins_code 
_pdbx_unobs_or_zero_occ_atoms.auth_atom_id 
_pdbx_unobs_or_zero_occ_atoms.label_alt_id 
_pdbx_unobs_or_zero_occ_atoms.label_asym_id 
_pdbx_unobs_or_zero_occ_atoms.label_comp_id 
_pdbx_unobs_or_zero_occ_atoms.label_seq_id 
_pdbx_unobs_or_zero_occ_atoms.label_atom_id 
1 1 Y 0 A LYS 25 ? CG ? A LYS 26 CG 
2 1 Y 0 A LYS 25 ? CD ? A LYS 26 CD 
3 1 Y 0 A LYS 25 ? CE ? A LYS 26 CE 
4 1 Y 0 A LYS 25 ? NZ ? A LYS 26 NZ 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? PHENIX  ? ? ? 1.21.1_5286 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS     ? ? ? .           2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? Aimless ? ? ? .           3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHASER  ? ? ? .           4 
# 
_cell.angle_alpha                  90.000 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.000 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.000 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9HBG 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     88.377 
_cell.length_a_esd                 ? 
_cell.length_b                     88.377 
_cell.length_b_esd                 ? 
_cell.length_c                     88.377 
_cell.length_c_esd                 ? 
_cell.volume                       690268.040 
_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                         9HBG 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                197 
_symmetry.space_group_name_Hall            'I 2 2 3' 
_symmetry.space_group_name_H-M             'I 2 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                   9HBG 
_exptl.crystals_number            1 
_exptl.details                    ? 
_exptl.method                     'X-RAY DIFFRACTION' 
_exptl.method_details             ? 
# 
_exptl_crystal.colour                       ? 
_exptl_crystal.density_diffrn               ? 
_exptl_crystal.density_Matthews             2.62 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          53 
_exptl_crystal.description                  ? 
_exptl_crystal.F_000                        ? 
_exptl_crystal.id                           1 
_exptl_crystal.preparation                  ? 
_exptl_crystal.size_max                     ? 
_exptl_crystal.size_mid                     ? 
_exptl_crystal.size_min                     ? 
_exptl_crystal.size_rad                     ? 
_exptl_crystal.colour_lustre                ? 
_exptl_crystal.colour_modifier              ? 
_exptl_crystal.colour_primary               ? 
_exptl_crystal.density_meas                 ? 
_exptl_crystal.density_meas_esd             ? 
_exptl_crystal.density_meas_gt              ? 
_exptl_crystal.density_meas_lt              ? 
_exptl_crystal.density_meas_temp            ? 
_exptl_crystal.density_meas_temp_esd        ? 
_exptl_crystal.density_meas_temp_gt         ? 
_exptl_crystal.density_meas_temp_lt         ? 
_exptl_crystal.pdbx_crystal_image_url       ? 
_exptl_crystal.pdbx_crystal_image_format    ? 
_exptl_crystal.pdbx_mosaicity               ? 
_exptl_crystal.pdbx_mosaicity_esd           ? 
_exptl_crystal.pdbx_mosaic_method           ? 
_exptl_crystal.pdbx_mosaic_block_size       ? 
_exptl_crystal.pdbx_mosaic_block_size_esd   ? 
# 
_exptl_crystal_grow.apparatus       ? 
_exptl_crystal_grow.atmosphere      ? 
_exptl_crystal_grow.crystal_id      1 
_exptl_crystal_grow.details         ? 
_exptl_crystal_grow.method          'VAPOR DIFFUSION, HANGING DROP' 
_exptl_crystal_grow.method_ref      ? 
_exptl_crystal_grow.pH              4.5 
_exptl_crystal_grow.pressure        ? 
_exptl_crystal_grow.pressure_esd    ? 
_exptl_crystal_grow.seeding         ? 
_exptl_crystal_grow.seeding_ref     ? 
_exptl_crystal_grow.temp_details    ? 
_exptl_crystal_grow.temp_esd        ? 
_exptl_crystal_grow.time            ? 
_exptl_crystal_grow.pdbx_details    '1.1 M Di-ammonium hydrogen phosphate, 0.1 M sodium acetate pH 4.5' 
_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         2021-11-16 
_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                    M 
_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   0.980 
_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                        'SOLEIL BEAMLINE PROXIMA 2' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.980 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   'PROXIMA 2' 
_diffrn_source.pdbx_synchrotron_site       SOLEIL 
# 
_reflns.B_iso_Wilson_estimate                          20.00 
_reflns.entry_id                                       9HBG 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              1.28 
_reflns.d_resolution_low                               31.25 
_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                                     29915 
_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                           100.0 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                39.0 
_reflns.pdbx_netI_over_av_sigmaI                       ? 
_reflns.pdbx_netI_over_sigmaI                          37.6 
_reflns.pdbx_res_netI_over_av_sigmaI_2                 ? 
_reflns.pdbx_res_netI_over_sigmaI_2                    ? 
_reflns.pdbx_chi_squared                               ? 
_reflns.pdbx_scaling_rejects                           ? 
_reflns.pdbx_d_res_high_opt                            ? 
_reflns.pdbx_d_res_low_opt                             ? 
_reflns.pdbx_d_res_opt_method                          ? 
_reflns.phase_calculation_details                      ? 
_reflns.pdbx_Rrim_I_all                                ? 
_reflns.pdbx_Rpim_I_all                                ? 
_reflns.pdbx_d_opt                                     ? 
_reflns.pdbx_number_measured_all                       ? 
_reflns.pdbx_diffrn_id                                 1 
_reflns.pdbx_ordinal                                   1 
_reflns.pdbx_CC_half                                   1.000 
_reflns.pdbx_CC_star                                   ? 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.048 
_reflns.pdbx_Rmerge_I_all                              ? 
_reflns.pdbx_Rsym_value                                ? 
_reflns.pdbx_CC_split_method                           ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_1_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_2_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[1]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[2]   ? 
_reflns.pdbx_aniso_diffraction_limit_axis_3_ortho[3]   ? 
_reflns.pdbx_aniso_diffraction_limit_1                 ? 
_reflns.pdbx_aniso_diffraction_limit_2                 ? 
_reflns.pdbx_aniso_diffraction_limit_3                 ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_1_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_2_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[1]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[2]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvector_3_ortho[3]     ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_1               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_2               ? 
_reflns.pdbx_aniso_B_tensor_eigenvalue_3               ? 
_reflns.pdbx_orthogonalization_convention              ? 
_reflns.pdbx_percent_possible_ellipsoidal              ? 
_reflns.pdbx_percent_possible_spherical                ? 
_reflns.pdbx_percent_possible_ellipsoidal_anomalous    ? 
_reflns.pdbx_percent_possible_spherical_anomalous      ? 
_reflns.pdbx_redundancy_anomalous                      ? 
_reflns.pdbx_CC_half_anomalous                         ? 
_reflns.pdbx_absDiff_over_sigma_anomalous              ? 
_reflns.pdbx_percent_possible_anomalous                ? 
_reflns.pdbx_observed_signal_threshold                 ? 
_reflns.pdbx_signal_type                               ? 
_reflns.pdbx_signal_details                            ? 
_reflns.pdbx_signal_software_id                        ? 
# 
_reflns_shell.d_res_high                                    1.28 
_reflns_shell.d_res_low                                     1.298 
_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                             1478 
_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                                  0.827 
_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                                  1.556 
_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                               27.61 
_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                                 9HBG 
_refine.pdbx_refine_id                           'X-RAY DIFFRACTION' 
_refine.ls_abs_structure_details                 ? 
_refine.ls_abs_structure_Flack                   ? 
_refine.ls_abs_structure_Flack_esd               ? 
_refine.ls_abs_structure_Rogers                  ? 
_refine.ls_abs_structure_Rogers_esd              ? 
_refine.ls_d_res_high                            1.28 
_refine.ls_d_res_low                             31.25 
_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                     29914 
_refine.ls_number_reflns_R_free                  1487 
_refine.ls_number_reflns_R_work                  28427 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    99.87 
_refine.ls_percent_reflns_R_free                 4.97 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1952 
_refine.ls_R_factor_R_free                       0.2044 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1947 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    'FLAT BULK SOLVENT MODEL' 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          1.37 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       'GeoStd + Monomer Library + CDL v1.2' 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.pdbx_solvent_vdw_probe_radii             1.1000 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.9000 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 30.6373 
_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                            0.1699 
_refine.overall_SU_R_Cruickshank_DPI             ? 
_refine.overall_SU_R_free                        ? 
_refine.overall_FOM_free_R_set                   ? 
_refine.overall_FOM_work_R_set                   ? 
_refine.pdbx_average_fsc_overall                 ? 
_refine.pdbx_average_fsc_work                    ? 
_refine.pdbx_average_fsc_free                    ? 
# 
_refine_hist.pdbx_refine_id                   'X-RAY DIFFRACTION' 
_refine_hist.cycle_id                         LAST 
_refine_hist.details                          ? 
_refine_hist.d_res_high                       1.28 
_refine_hist.d_res_low                        31.25 
_refine_hist.number_atoms_solvent             120 
_refine_hist.number_atoms_total               913 
_refine_hist.number_reflns_all                ? 
_refine_hist.number_reflns_obs                ? 
_refine_hist.number_reflns_R_free             ? 
_refine_hist.number_reflns_R_work             ? 
_refine_hist.R_factor_all                     ? 
_refine_hist.R_factor_obs                     ? 
_refine_hist.R_factor_R_free                  ? 
_refine_hist.R_factor_R_work                  ? 
_refine_hist.pdbx_number_residues_total       ? 
_refine_hist.pdbx_B_iso_mean_ligand           ? 
_refine_hist.pdbx_B_iso_mean_solvent          ? 
_refine_hist.pdbx_number_atoms_protein        697 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         96 
_refine_hist.pdbx_number_atoms_lipid          ? 
_refine_hist.pdbx_number_atoms_carb           ? 
_refine_hist.pdbx_pseudo_atom_details         ? 
# 
loop_
_refine_ls_restr.pdbx_refine_id 
_refine_ls_restr.criterion 
_refine_ls_restr.dev_ideal 
_refine_ls_restr.dev_ideal_target 
_refine_ls_restr.number 
_refine_ls_restr.rejects 
_refine_ls_restr.type 
_refine_ls_restr.weight 
_refine_ls_restr.pdbx_restraint_function 
'X-RAY DIFFRACTION' ? 0.0054  ? 830  ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 0.8108  ? 1163 ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 0.0734  ? 116  ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.0052  ? 130  ? f_plane_restr      ? ? 
'X-RAY DIFFRACTION' ? 10.7904 ? 303  ? f_dihedral_angle_d ? ? 
# 
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.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' 1.28 1.32  . . 119 2559 100.00 . . . . 0.3012 . . . . . . . . . . . 0.3804 
'X-RAY DIFFRACTION' 1.32 1.36  . . 145 2558 99.96  . . . . 0.2860 . . . . . . . . . . . 0.2915 
'X-RAY DIFFRACTION' 1.36 1.42  . . 156 2536 100.00 . . . . 0.2721 . . . . . . . . . . . 0.3059 
'X-RAY DIFFRACTION' 1.42 1.48  . . 151 2565 100.00 . . . . 0.2810 . . . . . . . . . . . 0.3087 
'X-RAY DIFFRACTION' 1.48 1.56  . . 156 2558 100.00 . . . . 0.2525 . . . . . . . . . . . 0.2297 
'X-RAY DIFFRACTION' 1.56 1.66  . . 107 2580 100.00 . . . . 0.2531 . . . . . . . . . . . 0.2304 
'X-RAY DIFFRACTION' 1.66 1.79  . . 150 2576 100.00 . . . . 0.2469 . . . . . . . . . . . 0.2756 
'X-RAY DIFFRACTION' 1.79 1.97  . . 102 2612 100.00 . . . . 0.2481 . . . . . . . . . . . 0.2759 
'X-RAY DIFFRACTION' 1.97 2.25  . . 162 2576 100.00 . . . . 0.2108 . . . . . . . . . . . 0.2330 
'X-RAY DIFFRACTION' 2.25 2.83  . . 109 2641 100.00 . . . . 0.2048 . . . . . . . . . . . 0.2442 
'X-RAY DIFFRACTION' 2.84 31.25 . . 130 2666 98.69  . . . . 0.1427 . . . . . . . . . . . 0.1380 
# 
_struct.entry_id                     9HBG 
_struct.title                        'The PK-RSL - phosphonato-calix[6]arene cocrystal structure' 
_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        9HBG 
_struct_keywords.text            'Beta-propeller, lectin, trimer, SUGAR BINDING PROTEIN' 
_struct_keywords.pdbx_keywords   'SUGAR BINDING PROTEIN' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
C N N 2 ? 
D N N 3 ? 
E N N 4 ? 
# 
_struct_ref.id                         1 
_struct_ref.db_name                    UNP 
_struct_ref.db_code                    A0A0S4TLR1_RALSL 
_struct_ref.pdbx_db_accession          A0A0S4TLR1 
_struct_ref.pdbx_db_isoform            ? 
_struct_ref.entity_id                  1 
_struct_ref.pdbx_seq_one_letter_code   
;SVQTAATSWGTVPSIRVYTANNGKITERCWDGKGWYTGAFNEPGDNVSVTSWLVGSAIHIRVYASTGTTTTEWCWDGNGW
TKGAYTATN
;
_struct_ref.pdbx_align_begin           3 
# 
_struct_ref_seq.align_id                      1 
_struct_ref_seq.ref_id                        1 
_struct_ref_seq.pdbx_PDB_id_code              9HBG 
_struct_ref_seq.pdbx_strand_id                A 
_struct_ref_seq.seq_align_beg                 3 
_struct_ref_seq.pdbx_seq_align_beg_ins_code   ? 
_struct_ref_seq.seq_align_end                 91 
_struct_ref_seq.pdbx_seq_align_end_ins_code   ? 
_struct_ref_seq.pdbx_db_accession             A0A0S4TLR1 
_struct_ref_seq.db_align_beg                  3 
_struct_ref_seq.pdbx_db_align_beg_ins_code    ? 
_struct_ref_seq.db_align_end                  91 
_struct_ref_seq.pdbx_db_align_end_ins_code    ? 
_struct_ref_seq.pdbx_auth_seq_align_beg       2 
_struct_ref_seq.pdbx_auth_seq_align_end       90 
# 
loop_
_struct_ref_seq_dif.align_id 
_struct_ref_seq_dif.pdbx_pdb_id_code 
_struct_ref_seq_dif.mon_id 
_struct_ref_seq_dif.pdbx_pdb_strand_id 
_struct_ref_seq_dif.seq_num 
_struct_ref_seq_dif.pdbx_pdb_ins_code 
_struct_ref_seq_dif.pdbx_seq_db_name 
_struct_ref_seq_dif.pdbx_seq_db_accession_code 
_struct_ref_seq_dif.db_mon_id 
_struct_ref_seq_dif.pdbx_seq_db_seq_num 
_struct_ref_seq_dif.details 
_struct_ref_seq_dif.pdbx_auth_seq_num 
_struct_ref_seq_dif.pdbx_ordinal 
1 9HBG PRO A 1 ? UNP A0A0S4TLR1 ? ? 'expression tag' 0 1 
1 9HBG LYS A 2 ? UNP A0A0S4TLR1 ? ? 'expression tag' 1 2 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_defined_assembly 
_pdbx_struct_assembly.method_details       ? 
_pdbx_struct_assembly.oligomeric_details   monomeric 
_pdbx_struct_assembly.oligomeric_count     1 
# 
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)' 590  ? 
1 MORE         1    ? 
1 'SSA (A^2)'  6520 ? 
# 
_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   none 
_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 
# 
_struct_mon_prot_cis.pdbx_id                1 
_struct_mon_prot_cis.label_comp_id          VAL 
_struct_mon_prot_cis.label_seq_id           14 
_struct_mon_prot_cis.label_asym_id          A 
_struct_mon_prot_cis.label_alt_id           . 
_struct_mon_prot_cis.pdbx_PDB_ins_code      ? 
_struct_mon_prot_cis.auth_comp_id           VAL 
_struct_mon_prot_cis.auth_seq_id            13 
_struct_mon_prot_cis.auth_asym_id           A 
_struct_mon_prot_cis.pdbx_label_comp_id_2   PRO 
_struct_mon_prot_cis.pdbx_label_seq_id_2    15 
_struct_mon_prot_cis.pdbx_label_asym_id_2   A 
_struct_mon_prot_cis.pdbx_PDB_ins_code_2    ? 
_struct_mon_prot_cis.pdbx_auth_comp_id_2    PRO 
_struct_mon_prot_cis.pdbx_auth_seq_id_2     14 
_struct_mon_prot_cis.pdbx_auth_asym_id_2    A 
_struct_mon_prot_cis.pdbx_PDB_model_num     1 
_struct_mon_prot_cis.pdbx_omega_angle       -5.27 
# 
loop_
_struct_sheet.id 
_struct_sheet.type 
_struct_sheet.number_strands 
_struct_sheet.details 
AA1 ? 4 ? 
AA2 ? 4 ? 
# 
loop_
_struct_sheet_order.sheet_id 
_struct_sheet_order.range_id_1 
_struct_sheet_order.range_id_2 
_struct_sheet_order.offset 
_struct_sheet_order.sense 
AA1 1 2 ? anti-parallel 
AA1 2 3 ? anti-parallel 
AA1 3 4 ? anti-parallel 
AA2 1 2 ? anti-parallel 
AA2 2 3 ? anti-parallel 
AA2 3 4 ? anti-parallel 
# 
loop_
_struct_sheet_range.sheet_id 
_struct_sheet_range.id 
_struct_sheet_range.beg_label_comp_id 
_struct_sheet_range.beg_label_asym_id 
_struct_sheet_range.beg_label_seq_id 
_struct_sheet_range.pdbx_beg_PDB_ins_code 
_struct_sheet_range.end_label_comp_id 
_struct_sheet_range.end_label_asym_id 
_struct_sheet_range.end_label_seq_id 
_struct_sheet_range.pdbx_end_PDB_ins_code 
_struct_sheet_range.beg_auth_comp_id 
_struct_sheet_range.beg_auth_asym_id 
_struct_sheet_range.beg_auth_seq_id 
_struct_sheet_range.end_auth_comp_id 
_struct_sheet_range.end_auth_asym_id 
_struct_sheet_range.end_auth_seq_id 
AA1 1 GLN A 5  ? TRP A 11 ? GLN A 4  TRP A 10 
AA1 2 SER A 16 ? ASN A 23 ? SER A 15 ASN A 22 
AA1 3 LYS A 26 ? TRP A 32 ? LYS A 25 TRP A 31 
AA1 4 TRP A 37 ? PRO A 45 ? TRP A 36 PRO A 44 
AA2 1 ASN A 48 ? VAL A 56 ? ASN A 47 VAL A 55 
AA2 2 ALA A 59 ? THR A 68 ? ALA A 58 THR A 67 
AA2 3 THR A 71 ? TRP A 77 ? THR A 70 TRP A 76 
AA2 4 TRP A 82 ? LYS A 84 ? TRP A 81 LYS A 83 
# 
loop_
_pdbx_struct_sheet_hbond.sheet_id 
_pdbx_struct_sheet_hbond.range_id_1 
_pdbx_struct_sheet_hbond.range_id_2 
_pdbx_struct_sheet_hbond.range_1_label_atom_id 
_pdbx_struct_sheet_hbond.range_1_label_comp_id 
_pdbx_struct_sheet_hbond.range_1_label_asym_id 
_pdbx_struct_sheet_hbond.range_1_label_seq_id 
_pdbx_struct_sheet_hbond.range_1_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_1_auth_atom_id 
_pdbx_struct_sheet_hbond.range_1_auth_comp_id 
_pdbx_struct_sheet_hbond.range_1_auth_asym_id 
_pdbx_struct_sheet_hbond.range_1_auth_seq_id 
_pdbx_struct_sheet_hbond.range_2_label_atom_id 
_pdbx_struct_sheet_hbond.range_2_label_comp_id 
_pdbx_struct_sheet_hbond.range_2_label_asym_id 
_pdbx_struct_sheet_hbond.range_2_label_seq_id 
_pdbx_struct_sheet_hbond.range_2_PDB_ins_code 
_pdbx_struct_sheet_hbond.range_2_auth_atom_id 
_pdbx_struct_sheet_hbond.range_2_auth_comp_id 
_pdbx_struct_sheet_hbond.range_2_auth_asym_id 
_pdbx_struct_sheet_hbond.range_2_auth_seq_id 
AA1 1 2 N GLN A 5  ? N GLN A 4  O ALA A 22 ? O ALA A 21 
AA1 2 3 N ASN A 23 ? N ASN A 22 O LYS A 26 ? O LYS A 25 
AA1 3 4 N CYS A 31 ? N CYS A 30 O TYR A 38 ? O TYR A 37 
AA2 1 2 N THR A 52 ? N THR A 51 O ARG A 63 ? O ARG A 62 
AA2 2 3 N ALA A 66 ? N ALA A 65 O THR A 73 ? O THR A 72 
AA2 3 4 N CYS A 76 ? N CYS A 75 O THR A 83 ? O THR A 82 
# 
_pdbx_entry_details.entry_id                   9HBG 
_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   N 
# 
loop_
_pdbx_validate_torsion.id 
_pdbx_validate_torsion.PDB_model_num 
_pdbx_validate_torsion.auth_comp_id 
_pdbx_validate_torsion.auth_asym_id 
_pdbx_validate_torsion.auth_seq_id 
_pdbx_validate_torsion.PDB_ins_code 
_pdbx_validate_torsion.label_alt_id 
_pdbx_validate_torsion.phi 
_pdbx_validate_torsion.psi 
1 1 LYS A 34 ? ? -144.04 42.99 
2 1 ASN A 79 ? A -141.80 24.74 
3 1 ASN A 79 ? B -149.38 54.62 
# 
loop_
_pdbx_struct_special_symmetry.id 
_pdbx_struct_special_symmetry.PDB_model_num 
_pdbx_struct_special_symmetry.auth_asym_id 
_pdbx_struct_special_symmetry.auth_comp_id 
_pdbx_struct_special_symmetry.auth_seq_id 
_pdbx_struct_special_symmetry.PDB_ins_code 
_pdbx_struct_special_symmetry.label_asym_id 
_pdbx_struct_special_symmetry.label_comp_id 
_pdbx_struct_special_symmetry.label_seq_id 
1 1 A HOH 292 ? E HOH . 
2 1 A HOH 320 ? E HOH . 
# 
loop_
_space_group_symop.id 
_space_group_symop.operation_xyz 
1  x,y,z               
2  z,x,y               
3  y,z,x               
4  -y,-z,x             
5  z,-x,-y             
6  -y,z,-x             
7  -z,-x,y             
8  -z,x,-y             
9  y,-z,-x             
10 x,-y,-z             
11 -x,y,-z             
12 -x,-y,z             
13 x+1/2,y+1/2,z+1/2   
14 z+1/2,x+1/2,y+1/2   
15 y+1/2,z+1/2,x+1/2   
16 -y+1/2,-z+1/2,x+1/2 
17 z+1/2,-x+1/2,-y+1/2 
18 -y+1/2,z+1/2,-x+1/2 
19 -z+1/2,-x+1/2,y+1/2 
20 -z+1/2,x+1/2,-y+1/2 
21 y+1/2,-z+1/2,-x+1/2 
22 x+1/2,-y+1/2,-z+1/2 
23 -x+1/2,y+1/2,-z+1/2 
24 -x+1/2,-y+1/2,z+1/2 
# 
loop_
_pdbx_distant_solvent_atoms.id 
_pdbx_distant_solvent_atoms.PDB_model_num 
_pdbx_distant_solvent_atoms.auth_atom_id 
_pdbx_distant_solvent_atoms.label_alt_id 
_pdbx_distant_solvent_atoms.auth_asym_id 
_pdbx_distant_solvent_atoms.auth_comp_id 
_pdbx_distant_solvent_atoms.auth_seq_id 
_pdbx_distant_solvent_atoms.PDB_ins_code 
_pdbx_distant_solvent_atoms.neighbor_macromolecule_distance 
_pdbx_distant_solvent_atoms.neighbor_ligand_distance 
1 1 O ? A HOH 319 ? 5.87 . 
2 1 O ? A HOH 320 ? 7.77 . 
# 
loop_
_pdbx_unobs_or_zero_occ_residues.id 
_pdbx_unobs_or_zero_occ_residues.PDB_model_num 
_pdbx_unobs_or_zero_occ_residues.polymer_flag 
_pdbx_unobs_or_zero_occ_residues.occupancy_flag 
_pdbx_unobs_or_zero_occ_residues.auth_asym_id 
_pdbx_unobs_or_zero_occ_residues.auth_comp_id 
_pdbx_unobs_or_zero_occ_residues.auth_seq_id 
_pdbx_unobs_or_zero_occ_residues.PDB_ins_code 
_pdbx_unobs_or_zero_occ_residues.label_asym_id 
_pdbx_unobs_or_zero_occ_residues.label_comp_id 
_pdbx_unobs_or_zero_occ_residues.label_seq_id 
1 1 Y 0 A THR 89 ? A THR 90 
2 1 Y 0 A ASN 90 ? A ASN 91 
# 
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 
7AZ C39  C N N 1   
7AZ C40  C Y N 2   
7AZ C26  C Y N 3   
7AZ C27  C Y N 4   
7AZ C28  C N N 5   
7AZ C29  C Y N 6   
7AZ C30  C Y N 7   
7AZ C31  C Y N 8   
7AZ C32  C Y N 9   
7AZ C33  C Y N 10  
7AZ C34  C Y N 11  
7AZ C35  C N N 12  
7AZ O38  O N N 13  
7AZ C1   C Y N 14  
7AZ C2   C Y N 15  
7AZ C3   C Y N 16  
7AZ C4   C Y N 17  
7AZ C5   C Y N 18  
7AZ C6   C Y N 19  
7AZ C7   C N N 20  
7AZ C8   C Y N 21  
7AZ C9   C Y N 22  
7AZ C10  C Y N 23  
7AZ C11  C Y N 24  
7AZ C12  C Y N 25  
7AZ C13  C Y N 26  
7AZ C14  C N N 27  
7AZ C15  C Y N 28  
7AZ C16  C Y N 29  
7AZ C17  C Y N 30  
7AZ C18  C Y N 31  
7AZ C19  C Y N 32  
7AZ C20  C Y N 33  
7AZ C21  C N N 34  
7AZ C22  C Y N 35  
7AZ C23  C Y N 36  
7AZ C24  C Y N 37  
7AZ C25  C Y N 38  
7AZ O72  O N N 39  
7AZ P51  P N N 40  
7AZ O52  O N N 41  
7AZ O63  O N N 42  
7AZ C44  C Y N 43  
7AZ C43  C Y N 44  
7AZ P49  P N N 45  
7AZ O62  O N N 46  
7AZ O61  O N N 47  
7AZ O50  O N N 48  
7AZ C41  C Y N 49  
7AZ C45  C Y N 50  
7AZ C42  C Y N 51  
7AZ O48  O N N 52  
7AZ O47  O N N 53  
7AZ P53  P N N 54  
7AZ O65  O N N 55  
7AZ O64  O N N 56  
7AZ O54  O N N 57  
7AZ O46  O N N 58  
7AZ P55  P N N 59  
7AZ O69  O N N 60  
7AZ O68  O N N 61  
7AZ O56  O N N 62  
7AZ P57  P N N 63  
7AZ O67  O N N 64  
7AZ O66  O N N 65  
7AZ O58  O N N 66  
7AZ P59  P N N 67  
7AZ O71  O N N 68  
7AZ O70  O N N 69  
7AZ O60  O N N 70  
7AZ O37  O N N 71  
7AZ O36  O N N 72  
7AZ H1   H N N 73  
7AZ H2   H N N 74  
7AZ H3   H N N 75  
7AZ H4   H N N 76  
7AZ H5   H N N 77  
7AZ H6   H N N 78  
7AZ H7   H N N 79  
7AZ H8   H N N 80  
7AZ H9   H N N 81  
7AZ H10  H N N 82  
7AZ H11  H N N 83  
7AZ H12  H N N 84  
7AZ H13  H N N 85  
7AZ H14  H N N 86  
7AZ H15  H N N 87  
7AZ H16  H N N 88  
7AZ H17  H N N 89  
7AZ H18  H N N 90  
7AZ H19  H N N 91  
7AZ H20  H N N 92  
7AZ H21  H N N 93  
7AZ H22  H N N 94  
7AZ H23  H N N 95  
7AZ H24  H N N 96  
7AZ H25  H N N 97  
7AZ H26  H N N 98  
7AZ H27  H N N 99  
7AZ H28  H N N 100 
7AZ H29  H N N 101 
7AZ H30  H N N 102 
7AZ H31  H N N 103 
7AZ H32  H N N 104 
7AZ H33  H N N 105 
7AZ H34  H N N 106 
7AZ H35  H N N 107 
7AZ H36  H N N 108 
7AZ H37  H N N 109 
7AZ H38  H N N 110 
7AZ H39  H N N 111 
7AZ H40  H N N 112 
7AZ H41  H N N 113 
7AZ H42  H N N 114 
ALA N    N N N 115 
ALA CA   C N S 116 
ALA C    C N N 117 
ALA O    O N N 118 
ALA CB   C N N 119 
ALA OXT  O N N 120 
ALA H    H N N 121 
ALA H2   H N N 122 
ALA HA   H N N 123 
ALA HB1  H N N 124 
ALA HB2  H N N 125 
ALA HB3  H N N 126 
ALA HXT  H N N 127 
ARG N    N N N 128 
ARG CA   C N S 129 
ARG C    C N N 130 
ARG O    O N N 131 
ARG CB   C N N 132 
ARG CG   C N N 133 
ARG CD   C N N 134 
ARG NE   N N N 135 
ARG CZ   C N N 136 
ARG NH1  N N N 137 
ARG NH2  N N N 138 
ARG OXT  O N N 139 
ARG H    H N N 140 
ARG H2   H N N 141 
ARG HA   H N N 142 
ARG HB2  H N N 143 
ARG HB3  H N N 144 
ARG HG2  H N N 145 
ARG HG3  H N N 146 
ARG HD2  H N N 147 
ARG HD3  H N N 148 
ARG HE   H N N 149 
ARG HH11 H N N 150 
ARG HH12 H N N 151 
ARG HH21 H N N 152 
ARG HH22 H N N 153 
ARG HXT  H N N 154 
ASN N    N N N 155 
ASN CA   C N S 156 
ASN C    C N N 157 
ASN O    O N N 158 
ASN CB   C N N 159 
ASN CG   C N N 160 
ASN OD1  O N N 161 
ASN ND2  N N N 162 
ASN OXT  O N N 163 
ASN H    H N N 164 
ASN H2   H N N 165 
ASN HA   H N N 166 
ASN HB2  H N N 167 
ASN HB3  H N N 168 
ASN HD21 H N N 169 
ASN HD22 H N N 170 
ASN HXT  H N N 171 
ASP N    N N N 172 
ASP CA   C N S 173 
ASP C    C N N 174 
ASP O    O N N 175 
ASP CB   C N N 176 
ASP CG   C N N 177 
ASP OD1  O N N 178 
ASP OD2  O N N 179 
ASP OXT  O N N 180 
ASP H    H N N 181 
ASP H2   H N N 182 
ASP HA   H N N 183 
ASP HB2  H N N 184 
ASP HB3  H N N 185 
ASP HD2  H N N 186 
ASP HXT  H N N 187 
BDF C1   C N N 188 
BDF C2   C N R 189 
BDF C3   C N S 190 
BDF C4   C N R 191 
BDF C5   C N R 192 
BDF C6   C N N 193 
BDF O1   O N N 194 
BDF O2   O N N 195 
BDF O3   O N N 196 
BDF O4   O N N 197 
BDF O5   O N N 198 
BDF O6   O N N 199 
BDF H11  H N N 200 
BDF H12  H N N 201 
BDF H3   H N N 202 
BDF H4   H N N 203 
BDF H5   H N N 204 
BDF H61  H N N 205 
BDF H62  H N N 206 
BDF HO1  H N N 207 
BDF HO2  H N N 208 
BDF HO3  H N N 209 
BDF HO4  H N N 210 
BDF HO5  H N N 211 
CYS N    N N N 212 
CYS CA   C N R 213 
CYS C    C N N 214 
CYS O    O N N 215 
CYS CB   C N N 216 
CYS SG   S N N 217 
CYS OXT  O N N 218 
CYS H    H N N 219 
CYS H2   H N N 220 
CYS HA   H N N 221 
CYS HB2  H N N 222 
CYS HB3  H N N 223 
CYS HG   H N N 224 
CYS HXT  H N N 225 
GLN N    N N N 226 
GLN CA   C N S 227 
GLN C    C N N 228 
GLN O    O N N 229 
GLN CB   C N N 230 
GLN CG   C N N 231 
GLN CD   C N N 232 
GLN OE1  O N N 233 
GLN NE2  N N N 234 
GLN OXT  O N N 235 
GLN H    H N N 236 
GLN H2   H N N 237 
GLN HA   H N N 238 
GLN HB2  H N N 239 
GLN HB3  H N N 240 
GLN HG2  H N N 241 
GLN HG3  H N N 242 
GLN HE21 H N N 243 
GLN HE22 H N N 244 
GLN HXT  H N N 245 
GLU N    N N N 246 
GLU CA   C N S 247 
GLU C    C N N 248 
GLU O    O N N 249 
GLU CB   C N N 250 
GLU CG   C N N 251 
GLU CD   C N N 252 
GLU OE1  O N N 253 
GLU OE2  O N N 254 
GLU OXT  O N N 255 
GLU H    H N N 256 
GLU H2   H N N 257 
GLU HA   H N N 258 
GLU HB2  H N N 259 
GLU HB3  H N N 260 
GLU HG2  H N N 261 
GLU HG3  H N N 262 
GLU HE2  H N N 263 
GLU HXT  H N N 264 
GLY N    N N N 265 
GLY CA   C N N 266 
GLY C    C N N 267 
GLY O    O N N 268 
GLY OXT  O N N 269 
GLY H    H N N 270 
GLY H2   H N N 271 
GLY HA2  H N N 272 
GLY HA3  H N N 273 
GLY HXT  H N N 274 
HIS N    N N N 275 
HIS CA   C N S 276 
HIS C    C N N 277 
HIS O    O N N 278 
HIS CB   C N N 279 
HIS CG   C Y N 280 
HIS ND1  N Y N 281 
HIS CD2  C Y N 282 
HIS CE1  C Y N 283 
HIS NE2  N Y N 284 
HIS OXT  O N N 285 
HIS H    H N N 286 
HIS H2   H N N 287 
HIS HA   H N N 288 
HIS HB2  H N N 289 
HIS HB3  H N N 290 
HIS HD1  H N N 291 
HIS HD2  H N N 292 
HIS HE1  H N N 293 
HIS HE2  H N N 294 
HIS HXT  H N N 295 
HOH O    O N N 296 
HOH H1   H N N 297 
HOH H2   H N N 298 
ILE N    N N N 299 
ILE CA   C N S 300 
ILE C    C N N 301 
ILE O    O N N 302 
ILE CB   C N S 303 
ILE CG1  C N N 304 
ILE CG2  C N N 305 
ILE CD1  C N N 306 
ILE OXT  O N N 307 
ILE H    H N N 308 
ILE H2   H N N 309 
ILE HA   H N N 310 
ILE HB   H N N 311 
ILE HG12 H N N 312 
ILE HG13 H N N 313 
ILE HG21 H N N 314 
ILE HG22 H N N 315 
ILE HG23 H N N 316 
ILE HD11 H N N 317 
ILE HD12 H N N 318 
ILE HD13 H N N 319 
ILE HXT  H N N 320 
LEU N    N N N 321 
LEU CA   C N S 322 
LEU C    C N N 323 
LEU O    O N N 324 
LEU CB   C N N 325 
LEU CG   C N N 326 
LEU CD1  C N N 327 
LEU CD2  C N N 328 
LEU OXT  O N N 329 
LEU H    H N N 330 
LEU H2   H N N 331 
LEU HA   H N N 332 
LEU HB2  H N N 333 
LEU HB3  H N N 334 
LEU HG   H N N 335 
LEU HD11 H N N 336 
LEU HD12 H N N 337 
LEU HD13 H N N 338 
LEU HD21 H N N 339 
LEU HD22 H N N 340 
LEU HD23 H N N 341 
LEU HXT  H N N 342 
LYS N    N N N 343 
LYS CA   C N S 344 
LYS C    C N N 345 
LYS O    O N N 346 
LYS CB   C N N 347 
LYS CG   C N N 348 
LYS CD   C N N 349 
LYS CE   C N N 350 
LYS NZ   N N N 351 
LYS OXT  O N N 352 
LYS H    H N N 353 
LYS H2   H N N 354 
LYS HA   H N N 355 
LYS HB2  H N N 356 
LYS HB3  H N N 357 
LYS HG2  H N N 358 
LYS HG3  H N N 359 
LYS HD2  H N N 360 
LYS HD3  H N N 361 
LYS HE2  H N N 362 
LYS HE3  H N N 363 
LYS HZ1  H N N 364 
LYS HZ2  H N N 365 
LYS HZ3  H N N 366 
LYS HXT  H N N 367 
PHE N    N N N 368 
PHE CA   C N S 369 
PHE C    C N N 370 
PHE O    O N N 371 
PHE CB   C N N 372 
PHE CG   C Y N 373 
PHE CD1  C Y N 374 
PHE CD2  C Y N 375 
PHE CE1  C Y N 376 
PHE CE2  C Y N 377 
PHE CZ   C Y N 378 
PHE OXT  O N N 379 
PHE H    H N N 380 
PHE H2   H N N 381 
PHE HA   H N N 382 
PHE HB2  H N N 383 
PHE HB3  H N N 384 
PHE HD1  H N N 385 
PHE HD2  H N N 386 
PHE HE1  H N N 387 
PHE HE2  H N N 388 
PHE HZ   H N N 389 
PHE HXT  H N N 390 
PRO N    N N N 391 
PRO CA   C N S 392 
PRO C    C N N 393 
PRO O    O N N 394 
PRO CB   C N N 395 
PRO CG   C N N 396 
PRO CD   C N N 397 
PRO OXT  O N N 398 
PRO H    H N N 399 
PRO HA   H N N 400 
PRO HB2  H N N 401 
PRO HB3  H N N 402 
PRO HG2  H N N 403 
PRO HG3  H N N 404 
PRO HD2  H N N 405 
PRO HD3  H N N 406 
PRO HXT  H N N 407 
SER N    N N N 408 
SER CA   C N S 409 
SER C    C N N 410 
SER O    O N N 411 
SER CB   C N N 412 
SER OG   O N N 413 
SER OXT  O N N 414 
SER H    H N N 415 
SER H2   H N N 416 
SER HA   H N N 417 
SER HB2  H N N 418 
SER HB3  H N N 419 
SER HG   H N N 420 
SER HXT  H N N 421 
THR N    N N N 422 
THR CA   C N S 423 
THR C    C N N 424 
THR O    O N N 425 
THR CB   C N R 426 
THR OG1  O N N 427 
THR CG2  C N N 428 
THR OXT  O N N 429 
THR H    H N N 430 
THR H2   H N N 431 
THR HA   H N N 432 
THR HB   H N N 433 
THR HG1  H N N 434 
THR HG21 H N N 435 
THR HG22 H N N 436 
THR HG23 H N N 437 
THR HXT  H N N 438 
TRP N    N N N 439 
TRP CA   C N S 440 
TRP C    C N N 441 
TRP O    O N N 442 
TRP CB   C N N 443 
TRP CG   C Y N 444 
TRP CD1  C Y N 445 
TRP CD2  C Y N 446 
TRP NE1  N Y N 447 
TRP CE2  C Y N 448 
TRP CE3  C Y N 449 
TRP CZ2  C Y N 450 
TRP CZ3  C Y N 451 
TRP CH2  C Y N 452 
TRP OXT  O N N 453 
TRP H    H N N 454 
TRP H2   H N N 455 
TRP HA   H N N 456 
TRP HB2  H N N 457 
TRP HB3  H N N 458 
TRP HD1  H N N 459 
TRP HE1  H N N 460 
TRP HE3  H N N 461 
TRP HZ2  H N N 462 
TRP HZ3  H N N 463 
TRP HH2  H N N 464 
TRP HXT  H N N 465 
TYR N    N N N 466 
TYR CA   C N S 467 
TYR C    C N N 468 
TYR O    O N N 469 
TYR CB   C N N 470 
TYR CG   C Y N 471 
TYR CD1  C Y N 472 
TYR CD2  C Y N 473 
TYR CE1  C Y N 474 
TYR CE2  C Y N 475 
TYR CZ   C Y N 476 
TYR OH   O N N 477 
TYR OXT  O N N 478 
TYR H    H N N 479 
TYR H2   H N N 480 
TYR HA   H N N 481 
TYR HB2  H N N 482 
TYR HB3  H N N 483 
TYR HD1  H N N 484 
TYR HD2  H N N 485 
TYR HE1  H N N 486 
TYR HE2  H N N 487 
TYR HH   H N N 488 
TYR HXT  H N N 489 
VAL N    N N N 490 
VAL CA   C N S 491 
VAL C    C N N 492 
VAL O    O N N 493 
VAL CB   C N N 494 
VAL CG1  C N N 495 
VAL CG2  C N N 496 
VAL OXT  O N N 497 
VAL H    H N N 498 
VAL H2   H N N 499 
VAL HA   H N N 500 
VAL HB   H N N 501 
VAL HG11 H N N 502 
VAL HG12 H N N 503 
VAL HG13 H N N 504 
VAL HG21 H N N 505 
VAL HG22 H N N 506 
VAL HG23 H N N 507 
VAL HXT  H N N 508 
# 
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 
7AZ O68 P55  doub N N 1   
7AZ O56 P55  sing N N 2   
7AZ P55 O69  sing N N 3   
7AZ P55 C26  sing N N 4   
7AZ O66 P57  doub N N 5   
7AZ O67 P57  sing N N 6   
7AZ P57 O58  sing N N 7   
7AZ P57 C20  sing N N 8   
7AZ C25 C26  doub Y N 9   
7AZ C25 C22  sing Y N 10  
7AZ C26 C23  sing Y N 11  
7AZ C16 C20  doub Y N 12  
7AZ C16 C19  sing Y N 13  
7AZ C20 C17  sing Y N 14  
7AZ C21 C22  sing N N 15  
7AZ C21 C19  sing N N 16  
7AZ C22 C24  doub Y N 17  
7AZ C23 C27  doub Y N 18  
7AZ C19 C18  doub Y N 19  
7AZ C17 C15  doub Y N 20  
7AZ C24 C27  sing Y N 21  
7AZ C24 O46  sing N N 22  
7AZ C27 C28  sing N N 23  
7AZ C18 C15  sing Y N 24  
7AZ C18 O38  sing N N 25  
7AZ C15 C14  sing N N 26  
7AZ O65 P53  doub N N 27  
7AZ O64 P53  sing N N 28  
7AZ C28 C29  sing N N 29  
7AZ C32 C29  doub Y N 30  
7AZ C32 C33  sing Y N 31  
7AZ P53 C33  sing N N 32  
7AZ P53 O54  sing N N 33  
7AZ C14 C12  sing N N 34  
7AZ C29 C31  sing Y N 35  
7AZ C33 C30  doub Y N 36  
7AZ C31 O47  sing N N 37  
7AZ C31 C34  doub Y N 38  
7AZ C12 C9   doub Y N 39  
7AZ C12 C11  sing Y N 40  
7AZ C30 C34  sing Y N 41  
7AZ O37 C11  sing N N 42  
7AZ C34 C35  sing N N 43  
7AZ C9  C13  sing Y N 44  
7AZ C11 C8   doub Y N 45  
7AZ C35 C45  sing N N 46  
7AZ O71 P59  doub N N 47  
7AZ C13 C10  doub Y N 48  
7AZ C13 P59  sing N N 49  
7AZ C8  C10  sing Y N 50  
7AZ C8  C7   sing N N 51  
7AZ O48 C42  sing N N 52  
7AZ P59 O60  sing N N 53  
7AZ P59 O70  sing N N 54  
7AZ O36 C2   sing N N 55  
7AZ C7  C6   sing N N 56  
7AZ C45 C42  doub Y N 57  
7AZ C45 C41  sing Y N 58  
7AZ C42 C40  sing Y N 59  
7AZ C2  C6   doub Y N 60  
7AZ C2  C5   sing Y N 61  
7AZ C6  C3   sing Y N 62  
7AZ C41 C44  doub Y N 63  
7AZ C40 C39  sing N N 64  
7AZ C40 C43  doub Y N 65  
7AZ C39 C5   sing N N 66  
7AZ C5  C4   doub Y N 67  
7AZ C3  C1   doub Y N 68  
7AZ C44 C43  sing Y N 69  
7AZ C44 P51  sing N N 70  
7AZ O63 P51  doub N N 71  
7AZ C4  C1   sing Y N 72  
7AZ C1  P49  sing N N 73  
7AZ P51 O52  sing N N 74  
7AZ P51 O72  sing N N 75  
7AZ O61 P49  doub N N 76  
7AZ P49 O50  sing N N 77  
7AZ P49 O62  sing N N 78  
7AZ C39 H1   sing N N 79  
7AZ C39 H2   sing N N 80  
7AZ C28 H3   sing N N 81  
7AZ C28 H4   sing N N 82  
7AZ C30 H5   sing N N 83  
7AZ C32 H6   sing N N 84  
7AZ C35 H7   sing N N 85  
7AZ C35 H8   sing N N 86  
7AZ O38 H9   sing N N 87  
7AZ C3  H10  sing N N 88  
7AZ C4  H11  sing N N 89  
7AZ C7  H12  sing N N 90  
7AZ C7  H13  sing N N 91  
7AZ C9  H14  sing N N 92  
7AZ C10 H15  sing N N 93  
7AZ C14 H16  sing N N 94  
7AZ C14 H17  sing N N 95  
7AZ C16 H18  sing N N 96  
7AZ C17 H19  sing N N 97  
7AZ C21 H20  sing N N 98  
7AZ C21 H21  sing N N 99  
7AZ C23 H22  sing N N 100 
7AZ C25 H23  sing N N 101 
7AZ O72 H24  sing N N 102 
7AZ O52 H25  sing N N 103 
7AZ C43 H26  sing N N 104 
7AZ O62 H27  sing N N 105 
7AZ O50 H28  sing N N 106 
7AZ C41 H29  sing N N 107 
7AZ O48 H30  sing N N 108 
7AZ O47 H31  sing N N 109 
7AZ O64 H32  sing N N 110 
7AZ O54 H33  sing N N 111 
7AZ O46 H34  sing N N 112 
7AZ O69 H35  sing N N 113 
7AZ O56 H36  sing N N 114 
7AZ O67 H37  sing N N 115 
7AZ O58 H38  sing N N 116 
7AZ O70 H39  sing N N 117 
7AZ O60 H40  sing N N 118 
7AZ O37 H41  sing N N 119 
7AZ O36 H42  sing N N 120 
ALA N   CA   sing N N 121 
ALA N   H    sing N N 122 
ALA N   H2   sing N N 123 
ALA CA  C    sing N N 124 
ALA CA  CB   sing N N 125 
ALA CA  HA   sing N N 126 
ALA C   O    doub N N 127 
ALA C   OXT  sing N N 128 
ALA CB  HB1  sing N N 129 
ALA CB  HB2  sing N N 130 
ALA CB  HB3  sing N N 131 
ALA OXT HXT  sing N N 132 
ARG N   CA   sing N N 133 
ARG N   H    sing N N 134 
ARG N   H2   sing N N 135 
ARG CA  C    sing N N 136 
ARG CA  CB   sing N N 137 
ARG CA  HA   sing N N 138 
ARG C   O    doub N N 139 
ARG C   OXT  sing N N 140 
ARG CB  CG   sing N N 141 
ARG CB  HB2  sing N N 142 
ARG CB  HB3  sing N N 143 
ARG CG  CD   sing N N 144 
ARG CG  HG2  sing N N 145 
ARG CG  HG3  sing N N 146 
ARG CD  NE   sing N N 147 
ARG CD  HD2  sing N N 148 
ARG CD  HD3  sing N N 149 
ARG NE  CZ   sing N N 150 
ARG NE  HE   sing N N 151 
ARG CZ  NH1  sing N N 152 
ARG CZ  NH2  doub N N 153 
ARG NH1 HH11 sing N N 154 
ARG NH1 HH12 sing N N 155 
ARG NH2 HH21 sing N N 156 
ARG NH2 HH22 sing N N 157 
ARG OXT HXT  sing N N 158 
ASN N   CA   sing N N 159 
ASN N   H    sing N N 160 
ASN N   H2   sing N N 161 
ASN CA  C    sing N N 162 
ASN CA  CB   sing N N 163 
ASN CA  HA   sing N N 164 
ASN C   O    doub N N 165 
ASN C   OXT  sing N N 166 
ASN CB  CG   sing N N 167 
ASN CB  HB2  sing N N 168 
ASN CB  HB3  sing N N 169 
ASN CG  OD1  doub N N 170 
ASN CG  ND2  sing N N 171 
ASN ND2 HD21 sing N N 172 
ASN ND2 HD22 sing N N 173 
ASN OXT HXT  sing N N 174 
ASP N   CA   sing N N 175 
ASP N   H    sing N N 176 
ASP N   H2   sing N N 177 
ASP CA  C    sing N N 178 
ASP CA  CB   sing N N 179 
ASP CA  HA   sing N N 180 
ASP C   O    doub N N 181 
ASP C   OXT  sing N N 182 
ASP CB  CG   sing N N 183 
ASP CB  HB2  sing N N 184 
ASP CB  HB3  sing N N 185 
ASP CG  OD1  doub N N 186 
ASP CG  OD2  sing N N 187 
ASP OD2 HD2  sing N N 188 
ASP OXT HXT  sing N N 189 
BDF C1  C2   sing N N 190 
BDF C1  O1   sing N N 191 
BDF C1  H11  sing N N 192 
BDF C1  H12  sing N N 193 
BDF C2  C3   sing N N 194 
BDF C2  O2   sing N N 195 
BDF C2  O6   sing N N 196 
BDF C3  C4   sing N N 197 
BDF C3  O3   sing N N 198 
BDF C3  H3   sing N N 199 
BDF C4  C5   sing N N 200 
BDF C4  O4   sing N N 201 
BDF C4  H4   sing N N 202 
BDF C5  C6   sing N N 203 
BDF C5  O5   sing N N 204 
BDF C5  H5   sing N N 205 
BDF C6  O6   sing N N 206 
BDF C6  H61  sing N N 207 
BDF C6  H62  sing N N 208 
BDF O1  HO1  sing N N 209 
BDF O2  HO2  sing N N 210 
BDF O3  HO3  sing N N 211 
BDF O4  HO4  sing N N 212 
BDF O5  HO5  sing N N 213 
CYS N   CA   sing N N 214 
CYS N   H    sing N N 215 
CYS N   H2   sing N N 216 
CYS CA  C    sing N N 217 
CYS CA  CB   sing N N 218 
CYS CA  HA   sing N N 219 
CYS C   O    doub N N 220 
CYS C   OXT  sing N N 221 
CYS CB  SG   sing N N 222 
CYS CB  HB2  sing N N 223 
CYS CB  HB3  sing N N 224 
CYS SG  HG   sing N N 225 
CYS OXT HXT  sing N N 226 
GLN N   CA   sing N N 227 
GLN N   H    sing N N 228 
GLN N   H2   sing N N 229 
GLN CA  C    sing N N 230 
GLN CA  CB   sing N N 231 
GLN CA  HA   sing N N 232 
GLN C   O    doub N N 233 
GLN C   OXT  sing N N 234 
GLN CB  CG   sing N N 235 
GLN CB  HB2  sing N N 236 
GLN CB  HB3  sing N N 237 
GLN CG  CD   sing N N 238 
GLN CG  HG2  sing N N 239 
GLN CG  HG3  sing N N 240 
GLN CD  OE1  doub N N 241 
GLN CD  NE2  sing N N 242 
GLN NE2 HE21 sing N N 243 
GLN NE2 HE22 sing N N 244 
GLN OXT HXT  sing N N 245 
GLU N   CA   sing N N 246 
GLU N   H    sing N N 247 
GLU N   H2   sing N N 248 
GLU CA  C    sing N N 249 
GLU CA  CB   sing N N 250 
GLU CA  HA   sing N N 251 
GLU C   O    doub N N 252 
GLU C   OXT  sing N N 253 
GLU CB  CG   sing N N 254 
GLU CB  HB2  sing N N 255 
GLU CB  HB3  sing N N 256 
GLU CG  CD   sing N N 257 
GLU CG  HG2  sing N N 258 
GLU CG  HG3  sing N N 259 
GLU CD  OE1  doub N N 260 
GLU CD  OE2  sing N N 261 
GLU OE2 HE2  sing N N 262 
GLU OXT HXT  sing N N 263 
GLY N   CA   sing N N 264 
GLY N   H    sing N N 265 
GLY N   H2   sing N N 266 
GLY CA  C    sing N N 267 
GLY CA  HA2  sing N N 268 
GLY CA  HA3  sing N N 269 
GLY C   O    doub N N 270 
GLY C   OXT  sing N N 271 
GLY OXT HXT  sing N N 272 
HIS N   CA   sing N N 273 
HIS N   H    sing N N 274 
HIS N   H2   sing N N 275 
HIS CA  C    sing N N 276 
HIS CA  CB   sing N N 277 
HIS CA  HA   sing N N 278 
HIS C   O    doub N N 279 
HIS C   OXT  sing N N 280 
HIS CB  CG   sing N N 281 
HIS CB  HB2  sing N N 282 
HIS CB  HB3  sing N N 283 
HIS CG  ND1  sing Y N 284 
HIS CG  CD2  doub Y N 285 
HIS ND1 CE1  doub Y N 286 
HIS ND1 HD1  sing N N 287 
HIS CD2 NE2  sing Y N 288 
HIS CD2 HD2  sing N N 289 
HIS CE1 NE2  sing Y N 290 
HIS CE1 HE1  sing N N 291 
HIS NE2 HE2  sing N N 292 
HIS OXT HXT  sing N N 293 
HOH O   H1   sing N N 294 
HOH O   H2   sing N N 295 
ILE N   CA   sing N N 296 
ILE N   H    sing N N 297 
ILE N   H2   sing N N 298 
ILE CA  C    sing N N 299 
ILE CA  CB   sing N N 300 
ILE CA  HA   sing N N 301 
ILE C   O    doub N N 302 
ILE C   OXT  sing N N 303 
ILE CB  CG1  sing N N 304 
ILE CB  CG2  sing N N 305 
ILE CB  HB   sing N N 306 
ILE CG1 CD1  sing N N 307 
ILE CG1 HG12 sing N N 308 
ILE CG1 HG13 sing N N 309 
ILE CG2 HG21 sing N N 310 
ILE CG2 HG22 sing N N 311 
ILE CG2 HG23 sing N N 312 
ILE CD1 HD11 sing N N 313 
ILE CD1 HD12 sing N N 314 
ILE CD1 HD13 sing N N 315 
ILE OXT HXT  sing N N 316 
LEU N   CA   sing N N 317 
LEU N   H    sing N N 318 
LEU N   H2   sing N N 319 
LEU CA  C    sing N N 320 
LEU CA  CB   sing N N 321 
LEU CA  HA   sing N N 322 
LEU C   O    doub N N 323 
LEU C   OXT  sing N N 324 
LEU CB  CG   sing N N 325 
LEU CB  HB2  sing N N 326 
LEU CB  HB3  sing N N 327 
LEU CG  CD1  sing N N 328 
LEU CG  CD2  sing N N 329 
LEU CG  HG   sing N N 330 
LEU CD1 HD11 sing N N 331 
LEU CD1 HD12 sing N N 332 
LEU CD1 HD13 sing N N 333 
LEU CD2 HD21 sing N N 334 
LEU CD2 HD22 sing N N 335 
LEU CD2 HD23 sing N N 336 
LEU OXT HXT  sing N N 337 
LYS N   CA   sing N N 338 
LYS N   H    sing N N 339 
LYS N   H2   sing N N 340 
LYS CA  C    sing N N 341 
LYS CA  CB   sing N N 342 
LYS CA  HA   sing N N 343 
LYS C   O    doub N N 344 
LYS C   OXT  sing N N 345 
LYS CB  CG   sing N N 346 
LYS CB  HB2  sing N N 347 
LYS CB  HB3  sing N N 348 
LYS CG  CD   sing N N 349 
LYS CG  HG2  sing N N 350 
LYS CG  HG3  sing N N 351 
LYS CD  CE   sing N N 352 
LYS CD  HD2  sing N N 353 
LYS CD  HD3  sing N N 354 
LYS CE  NZ   sing N N 355 
LYS CE  HE2  sing N N 356 
LYS CE  HE3  sing N N 357 
LYS NZ  HZ1  sing N N 358 
LYS NZ  HZ2  sing N N 359 
LYS NZ  HZ3  sing N N 360 
LYS OXT HXT  sing N N 361 
PHE N   CA   sing N N 362 
PHE N   H    sing N N 363 
PHE N   H2   sing N N 364 
PHE CA  C    sing N N 365 
PHE CA  CB   sing N N 366 
PHE CA  HA   sing N N 367 
PHE C   O    doub N N 368 
PHE C   OXT  sing N N 369 
PHE CB  CG   sing N N 370 
PHE CB  HB2  sing N N 371 
PHE CB  HB3  sing N N 372 
PHE CG  CD1  doub Y N 373 
PHE CG  CD2  sing Y N 374 
PHE CD1 CE1  sing Y N 375 
PHE CD1 HD1  sing N N 376 
PHE CD2 CE2  doub Y N 377 
PHE CD2 HD2  sing N N 378 
PHE CE1 CZ   doub Y N 379 
PHE CE1 HE1  sing N N 380 
PHE CE2 CZ   sing Y N 381 
PHE CE2 HE2  sing N N 382 
PHE CZ  HZ   sing N N 383 
PHE OXT HXT  sing N N 384 
PRO N   CA   sing N N 385 
PRO N   CD   sing N N 386 
PRO N   H    sing N N 387 
PRO CA  C    sing N N 388 
PRO CA  CB   sing N N 389 
PRO CA  HA   sing N N 390 
PRO C   O    doub N N 391 
PRO C   OXT  sing N N 392 
PRO CB  CG   sing N N 393 
PRO CB  HB2  sing N N 394 
PRO CB  HB3  sing N N 395 
PRO CG  CD   sing N N 396 
PRO CG  HG2  sing N N 397 
PRO CG  HG3  sing N N 398 
PRO CD  HD2  sing N N 399 
PRO CD  HD3  sing N N 400 
PRO OXT HXT  sing N N 401 
SER N   CA   sing N N 402 
SER N   H    sing N N 403 
SER N   H2   sing N N 404 
SER CA  C    sing N N 405 
SER CA  CB   sing N N 406 
SER CA  HA   sing N N 407 
SER C   O    doub N N 408 
SER C   OXT  sing N N 409 
SER CB  OG   sing N N 410 
SER CB  HB2  sing N N 411 
SER CB  HB3  sing N N 412 
SER OG  HG   sing N N 413 
SER OXT HXT  sing N N 414 
THR N   CA   sing N N 415 
THR N   H    sing N N 416 
THR N   H2   sing N N 417 
THR CA  C    sing N N 418 
THR CA  CB   sing N N 419 
THR CA  HA   sing N N 420 
THR C   O    doub N N 421 
THR C   OXT  sing N N 422 
THR CB  OG1  sing N N 423 
THR CB  CG2  sing N N 424 
THR CB  HB   sing N N 425 
THR OG1 HG1  sing N N 426 
THR CG2 HG21 sing N N 427 
THR CG2 HG22 sing N N 428 
THR CG2 HG23 sing N N 429 
THR OXT HXT  sing N N 430 
TRP N   CA   sing N N 431 
TRP N   H    sing N N 432 
TRP N   H2   sing N N 433 
TRP CA  C    sing N N 434 
TRP CA  CB   sing N N 435 
TRP CA  HA   sing N N 436 
TRP C   O    doub N N 437 
TRP C   OXT  sing N N 438 
TRP CB  CG   sing N N 439 
TRP CB  HB2  sing N N 440 
TRP CB  HB3  sing N N 441 
TRP CG  CD1  doub Y N 442 
TRP CG  CD2  sing Y N 443 
TRP CD1 NE1  sing Y N 444 
TRP CD1 HD1  sing N N 445 
TRP CD2 CE2  doub Y N 446 
TRP CD2 CE3  sing Y N 447 
TRP NE1 CE2  sing Y N 448 
TRP NE1 HE1  sing N N 449 
TRP CE2 CZ2  sing Y N 450 
TRP CE3 CZ3  doub Y N 451 
TRP CE3 HE3  sing N N 452 
TRP CZ2 CH2  doub Y N 453 
TRP CZ2 HZ2  sing N N 454 
TRP CZ3 CH2  sing Y N 455 
TRP CZ3 HZ3  sing N N 456 
TRP CH2 HH2  sing N N 457 
TRP OXT HXT  sing N N 458 
TYR N   CA   sing N N 459 
TYR N   H    sing N N 460 
TYR N   H2   sing N N 461 
TYR CA  C    sing N N 462 
TYR CA  CB   sing N N 463 
TYR CA  HA   sing N N 464 
TYR C   O    doub N N 465 
TYR C   OXT  sing N N 466 
TYR CB  CG   sing N N 467 
TYR CB  HB2  sing N N 468 
TYR CB  HB3  sing N N 469 
TYR CG  CD1  doub Y N 470 
TYR CG  CD2  sing Y N 471 
TYR CD1 CE1  sing Y N 472 
TYR CD1 HD1  sing N N 473 
TYR CD2 CE2  doub Y N 474 
TYR CD2 HD2  sing N N 475 
TYR CE1 CZ   doub Y N 476 
TYR CE1 HE1  sing N N 477 
TYR CE2 CZ   sing Y N 478 
TYR CE2 HE2  sing N N 479 
TYR CZ  OH   sing N N 480 
TYR OH  HH   sing N N 481 
TYR OXT HXT  sing N N 482 
VAL N   CA   sing N N 483 
VAL N   H    sing N N 484 
VAL N   H2   sing N N 485 
VAL CA  C    sing N N 486 
VAL CA  CB   sing N N 487 
VAL CA  HA   sing N N 488 
VAL C   O    doub N N 489 
VAL C   OXT  sing N N 490 
VAL CB  CG1  sing N N 491 
VAL CB  CG2  sing N N 492 
VAL CB  HB   sing N N 493 
VAL CG1 HG11 sing N N 494 
VAL CG1 HG12 sing N N 495 
VAL CG1 HG13 sing N N 496 
VAL CG2 HG21 sing N N 497 
VAL CG2 HG22 sing N N 498 
VAL CG2 HG23 sing N N 499 
VAL OXT HXT  sing N N 500 
# 
loop_
_pdbx_audit_support.funding_organization 
_pdbx_audit_support.country 
_pdbx_audit_support.grant_number 
_pdbx_audit_support.ordinal 
'Irish Research Council'     Ireland GOIPG/2021/333 1 
'Science Foundation Ireland' Ireland 12/RC/2275_P2  2 
# 
_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   2BT9 
_pdbx_initial_refinement_model.details          ? 
# 
_space_group.name_H-M_alt     'I 2 3' 
_space_group.name_Hall        'I 2 2 3' 
_space_group.IT_number        197 
_space_group.crystal_system   cubic 
_space_group.id               1 
# 
_atom_sites.entry_id                    9HBG 
_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]   0.011315 
_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]   0.011315 
_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]   0.011315 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
_atom_sites.solution_primary            ? 
_atom_sites.solution_secondary          ? 
_atom_sites.solution_hydrogens          ? 
_atom_sites.special_details             ? 
# 
loop_
_atom_type.symbol 
_atom_type.scat_dispersion_real 
_atom_type.scat_dispersion_imag 
_atom_type.scat_Cromer_Mann_a1 
_atom_type.scat_Cromer_Mann_a2 
_atom_type.scat_Cromer_Mann_a3 
_atom_type.scat_Cromer_Mann_a4 
_atom_type.scat_Cromer_Mann_b1 
_atom_type.scat_Cromer_Mann_b2 
_atom_type.scat_Cromer_Mann_b3 
_atom_type.scat_Cromer_Mann_b4 
_atom_type.scat_Cromer_Mann_c 
_atom_type.scat_source 
_atom_type.scat_dispersion_source 
C ? ? 3.54356 2.42580 ? ? 25.62398 1.50364  ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
N ? ? 4.01032 2.96436 ? ? 19.97189 1.75589  ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
O ? ? 4.49882 3.47563 ? ? 15.80542 1.70748  ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
P ? ? 9.51135 5.44231 ? ? 1.42069  35.72801 ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
S ? ? 9.55732 6.39887 ? ? 1.23737  29.19336 ? ? 0.0 
;2-Gaussian fit: Grosse-Kunstleve RW, Sauter NK, Adams PD: Newsletter of the IUCr Commission on Crystallographic Computing 2004, 3, 22-31.
;
? 
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
ATOM   1   N N   . PRO A 1 1  ? -20.90138 -32.72576 27.90951 1.000 54.74187 ? 0   PRO A N   1 
ATOM   2   C CA  . PRO A 1 1  ? -20.09794 -32.06631 28.94595 1.000 44.03754 ? 0   PRO A CA  1 
ATOM   3   C C   . PRO A 1 1  ? -20.16111 -30.54965 28.83267 1.000 48.30083 ? 0   PRO A C   1 
ATOM   4   O O   . PRO A 1 1  ? -20.39239 -30.01926 27.74326 1.000 46.95635 ? 0   PRO A O   1 
ATOM   5   C CB  . PRO A 1 1  ? -18.67735 -32.55248 28.64807 1.000 39.40030 ? 0   PRO A CB  1 
ATOM   6   C CG  . PRO A 1 1  ? -18.87134 -33.87533 27.97781 1.000 50.16866 ? 0   PRO A CG  1 
ATOM   7   C CD  . PRO A 1 1  ? -20.12921 -33.73845 27.16714 1.000 53.44020 ? 0   PRO A CD  1 
ATOM   8   N N   . LYS A 1 2  ? -19.95590 -29.86604 29.95480 1.000 33.70544 ? 1   LYS A N   1 
ATOM   9   C CA  . LYS A 1 2  ? -19.99003 -28.41481 29.98259 1.000 32.39757 ? 1   LYS A CA  1 
ATOM   10  C C   . LYS A 1 2  ? -18.66858 -27.84772 29.48555 1.000 35.55064 ? 1   LYS A C   1 
ATOM   11  O O   . LYS A 1 2  ? -17.61508 -28.48903 29.56178 1.000 31.79158 ? 1   LYS A O   1 
ATOM   12  C CB  . LYS A 1 2  ? -20.21239 -27.91792 31.40742 1.000 31.71506 ? 1   LYS A CB  1 
ATOM   13  C CG  . LYS A 1 2  ? -21.48220 -28.41170 32.05060 1.000 31.28326 ? 1   LYS A CG  1 
ATOM   14  C CD  . LYS A 1 2  ? -21.63703 -27.81601 33.43299 1.000 39.02495 ? 1   LYS A CD  1 
ATOM   15  C CE  . LYS A 1 2  ? -22.74527 -28.50441 34.19831 1.000 39.54428 ? 1   LYS A CE  1 
ATOM   16  N NZ  . LYS A 1 2  ? -24.01665 -28.50389 33.43554 1.000 45.94355 ? 1   LYS A NZ  1 
ATOM   17  N N   . SER A 1 3  ? -18.72802 -26.61399 28.99474 1.000 33.19379 ? 2   SER A N   1 
ATOM   18  C CA  . SER A 1 3  ? -17.53783 -25.96293 28.47856 1.000 33.77290 ? 2   SER A CA  1 
ATOM   19  C C   . SER A 1 3  ? -17.71133 -24.46134 28.61316 1.000 30.08450 ? 2   SER A C   1 
ATOM   20  O O   . SER A 1 3  ? -18.81705 -23.94768 28.42417 1.000 29.85898 ? 2   SER A O   1 
ATOM   21  C CB  . SER A 1 3  ? -17.34221 -26.31545 27.00522 1.000 35.08780 ? 2   SER A CB  1 
ATOM   22  O OG  . SER A 1 3  ? -16.16689 -25.71247 26.51975 1.000 45.30948 ? 2   SER A OG  1 
ATOM   23  N N   . VAL A 1 4  ? -16.62396 -23.76706 28.97323 1.000 29.71521 ? 3   VAL A N   1 
ATOM   24  C CA  . VAL A 1 4  ? -16.60725 -22.31929 28.78825 1.000 32.07343 ? 3   VAL A CA  1 
ATOM   25  C C   . VAL A 1 4  ? -16.72397 -22.02655 27.29596 1.000 29.52383 ? 3   VAL A C   1 
ATOM   26  O O   . VAL A 1 4  ? -16.53302 -22.90218 26.44591 1.000 32.07912 ? 3   VAL A O   1 
ATOM   27  C CB  . VAL A 1 4  ? -15.35872 -21.64707 29.38472 1.000 30.48863 ? 3   VAL A CB  1 
ATOM   28  C CG1 . VAL A 1 4  ? -15.37090 -21.73664 30.90361 1.000 34.06793 ? 3   VAL A CG1 1 
ATOM   29  C CG2 . VAL A 1 4  ? -14.09313 -22.26883 28.83033 1.000 32.58059 ? 3   VAL A CG2 1 
ATOM   30  N N   . GLN A 1 5  ? -17.04849 -20.77757 26.97648 1.000 31.87665 ? 4   GLN A N   1 
ATOM   31  C CA  . GLN A 1 5  ? -17.21866 -20.36152 25.59084 1.000 31.42092 ? 4   GLN A CA  1 
ATOM   32  C C   . GLN A 1 5  ? -16.35195 -19.13613 25.32255 1.000 26.71547 ? 4   GLN A C   1 
ATOM   33  O O   . GLN A 1 5  ? -16.35741 -18.18326 26.11112 1.000 28.89271 ? 4   GLN A O   1 
ATOM   34  C CB  . GLN A 1 5  ? -18.69469 -20.08790 25.29501 1.000 34.26507 ? 4   GLN A CB  1 
ATOM   35  C CG  . GLN A 1 5  ? -19.00578 -19.80185 23.84033 1.000 40.98727 ? 4   GLN A CG  1 
ATOM   36  C CD  . GLN A 1 5  ? -19.11528 -18.31887 23.56553 1.000 38.89761 ? 4   GLN A CD  1 
ATOM   37  O OE1 . GLN A 1 5  ? -19.55614 -17.55179 24.42294 1.000 46.11965 ? 4   GLN A OE1 1 
ATOM   38  N NE2 . GLN A 1 5  ? -18.70168 -17.90212 22.37195 1.000 42.88729 ? 4   GLN A NE2 1 
ATOM   39  N N   . THR A 1 6  ? -15.58964 -19.16973 24.22185 1.000 26.81250 ? 5   THR A N   1 
ATOM   40  C CA  . THR A 1 6  ? -14.61867 -18.11834 23.92922 1.000 22.85923 ? 5   THR A CA  1 
ATOM   41  C C   . THR A 1 6  ? -14.85567 -17.47040 22.56792 1.000 23.96137 ? 5   THR A C   1 
ATOM   42  O O   . THR A 1 6  ? -15.52201 -18.02251 21.68790 1.000 22.97954 ? 5   THR A O   1 
ATOM   43  C CB  . THR A 1 6  ? -13.16640 -18.62187 23.98994 1.000 22.94045 ? 5   THR A CB  1 
ATOM   44  O OG1 . THR A 1 6  ? -12.92425 -19.51680 22.90029 1.000 23.97653 ? 5   THR A OG1 1 
ATOM   45  C CG2 . THR A 1 6  ? -12.88142 -19.34003 25.31239 1.000 25.47464 ? 5   THR A CG2 1 
ATOM   46  N N   . ALA A 1 7  ? -14.27639 -16.27857 22.42093 1.000 22.50634 ? 6   ALA A N   1 
ATOM   47  C CA  . ALA A 1 7  ? -14.21687 -15.53262 21.17138 1.000 22.14463 ? 6   ALA A CA  1 
ATOM   48  C C   . ALA A 1 7  ? -12.85368 -14.86470 21.12626 1.000 23.25716 ? 6   ALA A C   1 
ATOM   49  O O   . ALA A 1 7  ? -12.30535 -14.49084 22.16412 1.000 21.97024 ? 6   ALA A O   1 
ATOM   50  C CB  . ALA A 1 7  ? -15.30851 -14.46316 21.11237 1.000 22.31016 ? 6   ALA A CB  1 
ATOM   51  N N   . ALA A 1 8  ? -12.30241 -14.71425 19.92020 1.000 19.10477 ? 7   ALA A N   1 
ATOM   52  C CA  . ALA A 1 8  ? -10.93815 -14.21091 19.77747 1.000 20.06863 ? 7   ALA A CA  1 
ATOM   53  C C   . ALA A 1 8  ? -10.83691 -13.24162 18.60520 1.000 17.81011 ? 7   ALA A C   1 
ATOM   54  O O   . ALA A 1 8  ? -11.54221 -13.37773 17.60135 1.000 18.41826 ? 7   ALA A O   1 
ATOM   55  C CB  . ALA A 1 8  ? -9.93109  -15.34626 19.57579 1.000 20.10191 ? 7   ALA A CB  1 
ATOM   56  N N   . THR A 1 9  ? -9.95854  -12.25593 18.76012 1.000 17.15825 ? 8   THR A N   1 
ATOM   57  C CA  . THR A 1 9  ? -9.63672  -11.33222 17.67694 1.000 17.57319 ? 8   THR A CA  1 
ATOM   58  C C   . THR A 1 9  ? -8.15803  -10.97302 17.77690 1.000 16.74512 ? 8   THR A C   1 
ATOM   59  O O   . THR A 1 9  ? -7.52744  -11.14168 18.83242 1.000 16.83034 ? 8   THR A O   1 
ATOM   60  C CB  . THR A 1 9  ? -10.54501 -10.09136 17.71391 1.000 16.33286 ? 8   THR A CB  1 
ATOM   61  O OG1 . THR A 1 9  ? -10.45390 -9.36987  16.47641 1.000 17.69032 ? 8   THR A OG1 1 
ATOM   62  C CG2 . THR A 1 9  ? -10.17835 -9.18297  18.86067 1.000 17.44179 ? 8   THR A CG2 1 
ATOM   63  N N   . SER A 1 10 ? -7.59380  -10.47627 16.67280 1.000 16.57046 ? 9   SER A N   1 
ATOM   64  C CA  . SER A 1 10 ? -6.17242  -10.12198 16.63315 1.000 14.65485 ? 9   SER A CA  1 
ATOM   65  C C   . SER A 1 10 ? -5.96294  -8.98686  15.63445 1.000 16.04542 ? 9   SER A C   1 
ATOM   66  O O   . SER A 1 10 ? -6.75728  -8.81018  14.71022 1.000 15.33189 ? 9   SER A O   1 
ATOM   67  C CB  . SER A 1 10 ? -5.31767  -11.33856 16.25259 1.000 16.25874 ? 9   SER A CB  1 
ATOM   68  O OG  . SER A 1 10 ? -5.68951  -11.83709 14.97692 1.000 16.30504 ? 9   SER A OG  1 
ATOM   69  N N   . TRP A 1 11 ? -4.86744  -8.24074  15.80229 1.000 16.40885 ? 10  TRP A N   1 
ATOM   70  C CA  . TRP A 1 11 ? -4.54637  -7.16091  14.86737 1.000 16.91122 ? 10  TRP A CA  1 
ATOM   71  C C   . TRP A 1 11 ? -3.04116  -6.92148  14.77859 1.000 14.98150 ? 10  TRP A C   1 
ATOM   72  O O   . TRP A 1 11 ? -2.28023  -7.16524  15.72603 1.000 15.87528 ? 10  TRP A O   1 
ATOM   73  C CB  . TRP A 1 11 ? -5.27117  -5.84468  15.17955 1.000 14.08879 ? 10  TRP A CB  1 
ATOM   74  C CG  . TRP A 1 11 ? -4.91478  -5.22514  16.47846 1.000 15.06235 ? 10  TRP A CG  1 
ATOM   75  C CD1 . TRP A 1 11 ? -3.96489  -4.28192  16.71547 1.000 16.38360 ? 10  TRP A CD1 1 
ATOM   76  C CD2 . TRP A 1 11 ? -5.54740  -5.47481  17.75224 1.000 14.88786 ? 10  TRP A CD2 1 
ATOM   77  N NE1 . TRP A 1 11 ? -3.96070  -3.92697  18.04129 1.000 18.28894 ? 10  TRP A NE1 1 
ATOM   78  C CE2 . TRP A 1 11 ? -4.92568  -4.64080  18.69791 1.000 16.58115 ? 10  TRP A CE2 1 
ATOM   79  C CE3 . TRP A 1 11 ? -6.58419  -6.32270  18.17866 1.000 16.98047 ? 10  TRP A CE3 1 
ATOM   80  C CZ2 . TRP A 1 11 ? -5.28746  -4.64017  20.05525 1.000 17.91181 ? 10  TRP A CZ2 1 
ATOM   81  C CZ3 . TRP A 1 11 ? -6.95252  -6.31275  19.53552 1.000 17.01326 ? 10  TRP A CZ3 1 
ATOM   82  C CH2 . TRP A 1 11 ? -6.30327  -5.47666  20.44498 1.000 18.17690 ? 10  TRP A CH2 1 
ATOM   83  N N   . GLY A 1 12 ? -2.62538  -6.38195  13.61713 1.000 15.71936 ? 11  GLY A N   1 
ATOM   84  C CA  . GLY A 1 12 ? -1.24069  -6.02696  13.39663 1.000 16.35601 ? 11  GLY A CA  1 
ATOM   85  C C   . GLY A 1 12 ? -0.35856  -7.23576  13.18712 1.000 15.14732 ? 11  GLY A C   1 
ATOM   86  O O   . GLY A 1 12 ? -0.81258  -8.35888  12.98453 1.000 17.42450 ? 11  GLY A O   1 
ATOM   87  N N   . THR A 1 13 ? 0.94128   -6.98611  13.27350 1.000 15.80237 ? 12  THR A N   1 
ATOM   88  C CA  . THR A 1 13 ? 1.95431   -7.98949  12.96183 1.000 16.21239 ? 12  THR A CA  1 
ATOM   89  C C   . THR A 1 13 ? 2.66119   -8.56217  14.18675 1.000 17.98039 ? 12  THR A C   1 
ATOM   90  O O   . THR A 1 13 ? 3.43252   -9.51816  14.03838 1.000 18.56784 ? 12  THR A O   1 
ATOM   91  C CB  . THR A 1 13 ? 2.99622   -7.40151  11.99032 1.000 17.85700 ? 12  THR A CB  1 
ATOM   92  O OG1 . THR A 1 13 ? 3.58987   -6.23194  12.57761 1.000 17.09339 ? 12  THR A OG1 1 
ATOM   93  C CG2 . THR A 1 13 ? 2.32622   -7.00146  10.70144 1.000 19.05675 ? 12  THR A CG2 1 
ATOM   94  N N   . VAL A 1 14 ? 2.44545   -8.01120  15.37916 1.000 16.19149 ? 13  VAL A N   1 
ATOM   95  C CA  . VAL A 1 14 ? 3.09225   -8.56192  16.56641 1.000 18.10194 ? 13  VAL A CA  1 
ATOM   96  C C   . VAL A 1 14 ? 2.66077   -9.99726  16.83746 1.000 17.47597 ? 13  VAL A C   1 
ATOM   97  O O   . VAL A 1 14 ? 3.53935   -10.86012 17.01346 1.000 18.90220 ? 13  VAL A O   1 
ATOM   98  C CB  . VAL A 1 14 ? 2.92783   -7.60781  17.76370 1.000 17.84896 ? 13  VAL A CB  1 
ATOM   99  C CG1 . VAL A 1 14 ? 3.52358   -8.23837  19.02668 1.000 20.22442 ? 13  VAL A CG1 1 
ATOM   100 C CG2 . VAL A 1 14 ? 3.57232   -6.26661  17.45382 1.000 20.99996 ? 13  VAL A CG2 1 
ATOM   101 N N   . PRO A 1 15 ? 1.35749   -10.33223 16.90162 1.000 16.77383 ? 14  PRO A N   1 
ATOM   102 C CA  . PRO A 1 15 ? 0.19122   -9.44553  16.84303 1.000 15.53713 ? 14  PRO A CA  1 
ATOM   103 C C   . PRO A 1 15 ? -0.25131  -9.09124  18.25941 1.000 16.32104 ? 14  PRO A C   1 
ATOM   104 O O   . PRO A 1 15 ? 0.33459   -9.54807  19.26064 1.000 18.46283 ? 14  PRO A O   1 
ATOM   105 C CB  . PRO A 1 15 ? -0.85959  -10.36159 16.22016 1.000 17.08454 ? 14  PRO A CB  1 
ATOM   106 C CG  . PRO A 1 15 ? -0.59658  -11.66168 16.92973 1.000 18.38966 ? 14  PRO A CG  1 
ATOM   107 C CD  . PRO A 1 15 ? 0.92130   -11.74036 17.04286 1.000 16.92784 ? 14  PRO A CD  1 
ATOM   108 N N   . SER A 1 16 ? -1.26737  -8.24650  18.37468 1.000 15.97751 ? 15  SER A N   1 
ATOM   109 C CA  . SER A 1 16 ? -2.08887  -8.19907  19.57396 1.000 14.74825 ? 15  SER A CA  1 
ATOM   110 C C   . SER A 1 16 ? -3.22298  -9.19555  19.40846 1.000 16.47128 ? 15  SER A C   1 
ATOM   111 O O   . SER A 1 16 ? -3.82041  -9.29385  18.33005 1.000 17.00133 ? 15  SER A O   1 
ATOM   112 C CB  . SER A 1 16 ? -2.67244  -6.80522  19.79116 1.000 17.55150 ? 15  SER A CB  1 
ATOM   113 O OG  . SER A 1 16 ? -1.70012  -5.87238  20.24022 1.000 18.62404 ? 15  SER A OG  1 
ATOM   114 N N   . ILE A 1 17 ? -3.49992  -9.95644  20.47341 1.000 16.89799 ? 16  ILE A N   1 
ATOM   115 C CA  . ILE A 1 17 ? -4.60866  -10.90488 20.51646 1.000 17.52275 ? 16  ILE A CA  1 
ATOM   116 C C   . ILE A 1 17 ? -5.43458  -10.59169 21.75451 1.000 16.56652 ? 16  ILE A C   1 
ATOM   117 O O   . ILE A 1 17 ? -4.87925  -10.25502 22.80883 1.000 17.40110 ? 16  ILE A O   1 
ATOM   118 C CB  . ILE A 1 17 ? -4.12614  -12.37761 20.56201 1.000 17.04181 ? 16  ILE A CB  1 
ATOM   119 C CG1 . ILE A 1 17 ? -3.06725  -12.68269 19.49278 1.000 18.87244 ? 16  ILE A CG1 1 
ATOM   120 C CG2 . ILE A 1 17 ? -5.30237  -13.33435 20.46517 1.000 19.43105 ? 16  ILE A CG2 1 
ATOM   121 C CD1 . ILE A 1 17 ? -2.40550  -14.05173 19.68502 1.000 20.20978 ? 16  ILE A CD1 1 
ATOM   122 N N   . ARG A 1 18 ? -6.76014  -10.66458 21.61709 1.000 16.57696 ? 17  ARG A N   1 
ATOM   123 C CA  . ARG A 1 18 ? -7.67486  -10.62472 22.75105 1.000 17.87537 ? 17  ARG A CA  1 
ATOM   124 C C   . ARG A 1 18 ? -8.57270  -11.85146 22.69662 1.000 19.74519 ? 17  ARG A C   1 
ATOM   125 O O   . ARG A 1 18 ? -9.17727  -12.14666 21.65969 1.000 18.85305 ? 17  ARG A O   1 
ATOM   126 C CB  . ARG A 1 18 ? -8.52360  -9.35640  22.72329 1.000 18.33828 ? 17  ARG A CB  1 
ATOM   127 C CG  . ARG A 1 18 ? -7.70278  -8.06073  22.76219 1.000 18.63708 ? 17  ARG A CG  1 
ATOM   128 C CD  . ARG A 1 18 ? -6.95369  -7.85513  24.08926 1.000 17.36240 ? 17  ARG A CD  1 
ATOM   129 N NE  . ARG A 1 18 ? -6.22779  -6.58824  24.13062 1.000 18.77341 ? 17  ARG A NE  1 
ATOM   130 C CZ  . ARG A 1 18 ? -4.95890  -6.43004  23.76245 1.000 19.87219 ? 17  ARG A CZ  1 
ATOM   131 N NH1 . ARG A 1 18 ? -4.23657  -7.44523  23.31006 1.000 18.73095 ? 17  ARG A NH1 1 
ATOM   132 N NH2 . ARG A 1 18 ? -4.40340  -5.22395  23.84871 1.000 20.52384 ? 17  ARG A NH2 1 
ATOM   133 N N   . VAL A 1 19 ? -8.65714  -12.56424 23.81883 1.000 19.75042 ? 18  VAL A N   1 
ATOM   134 C CA  . VAL A 1 19 ? -9.51352  -13.73946 23.96239 1.000 19.43758 ? 18  VAL A CA  1 
ATOM   135 C C   . VAL A 1 19 ? -10.52337 -13.45692 25.07343 1.000 20.01960 ? 18  VAL A C   1 
ATOM   136 O O   . VAL A 1 19 ? -10.13525 -13.14949 26.21053 1.000 20.29982 ? 18  VAL A O   1 
ATOM   137 C CB  . VAL A 1 19 ? -8.68956  -14.99236 24.28486 1.000 20.98079 ? 18  VAL A CB  1 
ATOM   138 C CG1 . VAL A 1 19 ? -9.58705  -16.21572 24.38678 1.000 21.74936 ? 18  VAL A CG1 1 
ATOM   139 C CG2 . VAL A 1 19 ? -7.61075  -15.18961 23.23799 1.000 20.21482 ? 18  VAL A CG2 1 
ATOM   140 N N   . TYR A 1 20 ? -11.80793 -13.56483 24.74036 1.000 21.69847 ? 19  TYR A N   1 
ATOM   141 C CA  . TYR A 1 20 ? -12.91533 -13.34176 25.66171 1.000 23.37119 ? 19  TYR A CA  1 
ATOM   142 C C   . TYR A 1 20 ? -13.49946 -14.68932 26.05517 1.000 23.26565 ? 19  TYR A C   1 
ATOM   143 O O   . TYR A 1 20 ? -13.70639 -15.55550 25.20400 1.000 22.32091 ? 19  TYR A O   1 
ATOM   144 C CB  . TYR A 1 20 ? -13.98863 -12.45749 25.00449 1.000 23.05435 ? 19  TYR A CB  1 
ATOM   145 C CG  . TYR A 1 20 ? -13.36510 -11.14145 24.58781 1.000 20.62462 ? 19  TYR A CG  1 
ATOM   146 C CD1 . TYR A 1 20 ? -13.30460 -10.07495 25.48098 1.000 22.04834 ? 19  TYR A CD1 1 
ATOM   147 C CD2 . TYR A 1 20 ? -12.74614 -10.98897 23.33641 1.000 19.00617 ? 19  TYR A CD2 1 
ATOM   148 C CE1 . TYR A 1 20 ? -12.68394 -8.88811  25.14165 1.000 22.83192 ? 19  TYR A CE1 1 
ATOM   149 C CE2 . TYR A 1 20 ? -12.11934 -9.80391  22.99534 1.000 19.93467 ? 19  TYR A CE2 1 
ATOM   150 C CZ  . TYR A 1 20 ? -12.09313 -8.75810  23.89394 1.000 20.72484 ? 19  TYR A CZ  1 
ATOM   151 O OH  . TYR A 1 20 ? -11.45994 -7.59059  23.55438 1.000 20.85184 ? 19  TYR A OH  1 
ATOM   152 N N   . THR A 1 21 ? -13.74971 -14.86797 27.35670 1.000 24.31309 ? 20  THR A N   1 
ATOM   153 C CA  . THR A 1 21 ? -14.27571 -16.12293 27.88992 1.000 24.67018 ? 20  THR A CA  1 
ATOM   154 C C   . THR A 1 21 ? -15.54327 -15.84718 28.68265 1.000 25.46353 ? 20  THR A C   1 
ATOM   155 O O   . THR A 1 21 ? -15.52216 -15.05786 29.63362 1.000 25.34235 ? 20  THR A O   1 
ATOM   156 C CB  . THR A 1 21 ? -13.24574 -16.79891 28.79083 1.000 25.19346 ? 20  THR A CB  1 
ATOM   157 O OG1 . THR A 1 21 ? -12.06749 -17.08756 28.03112 1.000 25.79791 ? 20  THR A OG1 1 
ATOM   158 C CG2 . THR A 1 21 ? -13.80335 -18.09295 29.34819 1.000 27.50845 ? 20  THR A CG2 1 
ATOM   159 N N   . ALA A 1 22 ? -16.63752 -16.49545 28.29021 1.000 25.31228 ? 21  ALA A N   1 
ATOM   160 C CA  . ALA A 1 22 ? -17.86352 -16.49260 29.07853 1.000 27.38383 ? 21  ALA A CA  1 
ATOM   161 C C   . ALA A 1 22 ? -17.83500 -17.70212 30.00877 1.000 33.80460 ? 21  ALA A C   1 
ATOM   162 O O   . ALA A 1 22 ? -17.68166 -18.84170 29.55288 1.000 31.51118 ? 21  ALA A O   1 
ATOM   163 C CB  . ALA A 1 22 ? -19.08609 -16.53830 28.16365 1.000 29.32125 ? 21  ALA A CB  1 
ATOM   164 N N   . ASN A 1 23 ? -17.96118 -17.45216 31.30858 1.000 34.92326 ? 22  ASN A N   1 
ATOM   165 C CA  . ASN A 1 23 ? -17.86464 -18.51462 32.30349 1.000 37.41176 ? 22  ASN A CA  1 
ATOM   166 C C   . ASN A 1 23 ? -18.73515 -18.12099 33.48349 1.000 36.97909 ? 22  ASN A C   1 
ATOM   167 O O   . ASN A 1 23 ? -18.48398 -17.09238 34.11698 1.000 38.55464 ? 22  ASN A O   1 
ATOM   168 C CB  . ASN A 1 23 ? -16.40809 -18.69064 32.74203 1.000 32.13548 ? 22  ASN A CB  1 
ATOM   169 C CG  . ASN A 1 23 ? -16.21980 -19.83887 33.71807 1.000 41.27935 ? 22  ASN A CG  1 
ATOM   170 O OD1 . ASN A 1 23 ? -17.13440 -20.62706 33.95870 1.000 40.73351 ? 22  ASN A OD1 1 
ATOM   171 N ND2 . ASN A 1 23 ? -15.01950 -19.94564 34.27407 1.000 36.54729 ? 22  ASN A ND2 1 
ATOM   172 N N   . ASN A 1 24 ? -19.76066 -18.92650 33.75981 1.000 45.19523 ? 23  ASN A N   1 
ATOM   173 C CA  . ASN A 1 24 ? -20.66974 -18.69055 34.88494 1.000 41.12073 ? 23  ASN A CA  1 
ATOM   174 C C   . ASN A 1 24 ? -21.28110 -17.29185 34.85503 1.000 39.87695 ? 23  ASN A C   1 
ATOM   175 O O   . ASN A 1 24 ? -21.36898 -16.60471 35.87397 1.000 44.47769 ? 23  ASN A O   1 
ATOM   176 C CB  . ASN A 1 24 ? -20.00090 -18.98520 36.22805 1.000 45.87679 ? 23  ASN A CB  1 
ATOM   177 C CG  . ASN A 1 24 ? -20.35123 -20.35927 36.75845 1.000 53.71836 ? 23  ASN A CG  1 
ATOM   178 O OD1 . ASN A 1 24 ? -21.46956 -20.84762 36.56524 1.000 51.50609 ? 23  ASN A OD1 1 
ATOM   179 N ND2 . ASN A 1 24 ? -19.39816 -20.99328 37.43208 1.000 63.53857 ? 23  ASN A ND2 1 
ATOM   180 N N   . GLY A 1 25 ? -21.69939 -16.86081 33.66921 1.000 34.69717 ? 24  GLY A N   1 
ATOM   181 C CA  . GLY A 1 25 ? -22.38195 -15.59594 33.51548 1.000 34.38703 ? 24  GLY A CA  1 
ATOM   182 C C   . GLY A 1 25 ? -21.49819 -14.36970 33.49544 1.000 31.69465 ? 24  GLY A C   1 
ATOM   183 O O   . GLY A 1 25 ? -22.02757 -13.25413 33.40584 1.000 33.32631 ? 24  GLY A O   1 
ATOM   184 N N   . LYS A 1 26 ? -20.17803 -14.53002 33.58044 1.000 37.47264 ? 25  LYS A N   1 
ATOM   185 C CA  . LYS A 1 26 ? -19.23985 -13.41782 33.51769 1.000 37.09410 ? 25  LYS A CA  1 
ATOM   186 C C   . LYS A 1 26 ? -18.32501 -13.59360 32.31160 1.000 32.90470 ? 25  LYS A C   1 
ATOM   187 O O   . LYS A 1 26 ? -17.85832 -14.70453 32.03622 1.000 29.27054 ? 25  LYS A O   1 
ATOM   188 C CB  . LYS A 1 26 ? -18.39246 -13.33596 34.79770 1.000 32.42971 ? 25  LYS A CB  1 
ATOM   189 C CG  . LYS A 1 26 ? -19.10440 -12.71271 35.99017 0.000 35.68733 ? 25  LYS A CG  1 
ATOM   190 C CD  . LYS A 1 26 ? -18.61762 -11.29040 36.23426 0.000 36.77517 ? 25  LYS A CD  1 
ATOM   191 C CE  . LYS A 1 26 ? -19.41355 -10.59997 37.33392 0.000 36.71874 ? 25  LYS A CE  1 
ATOM   192 N NZ  . LYS A 1 26 ? -19.32640 -11.31031 38.64031 0.000 36.18850 ? 25  LYS A NZ  1 
ATOM   193 N N   . ILE A 1 27 ? -18.08240 -12.49866 31.58742 1.000 34.48011 ? 26  ILE A N   1 
ATOM   194 C CA  . ILE A 1 27 ? -17.13039 -12.47752 30.47733 1.000 28.68253 ? 26  ILE A CA  1 
ATOM   195 C C   . ILE A 1 27 ? -15.90142 -11.69610 30.91593 1.000 24.94517 ? 26  ILE A C   1 
ATOM   196 O O   . ILE A 1 27 ? -16.00775 -10.53080 31.31488 1.000 27.17564 ? 26  ILE A O   1 
ATOM   197 C CB  . ILE A 1 27 ? -17.73627 -11.87382 29.20102 1.000 27.96829 ? 26  ILE A CB  1 
ATOM   198 C CG1 . ILE A 1 27 ? -18.93177 -12.69917 28.73048 1.000 26.85377 ? 26  ILE A CG1 1 
ATOM   199 C CG2 . ILE A 1 27 ? -16.67636 -11.81180 28.08755 1.000 29.96262 ? 26  ILE A CG2 1 
ATOM   200 C CD1 . ILE A 1 27 ? -19.71905 -12.03381 27.63024 1.000 29.20371 ? 26  ILE A CD1 1 
ATOM   201 N N   . THR A 1 28 ? -14.73647 -12.33232 30.82271 1.000 28.14867 ? 27  THR A N   1 
ATOM   202 C CA  . THR A 1 28 ? -13.45307 -11.70334 31.09964 1.000 26.63679 ? 27  THR A CA  1 
ATOM   203 C C   . THR A 1 28 ? -12.54706 -11.78921 29.87113 1.000 27.03463 ? 27  THR A C   1 
ATOM   204 O O   . THR A 1 28 ? -12.84702 -12.47204 28.88589 1.000 25.10895 ? 27  THR A O   1 
ATOM   205 C CB  . THR A 1 28 ? -12.77251 -12.35381 32.30910 1.000 27.21724 ? 27  THR A CB  1 
ATOM   206 O OG1 . THR A 1 28 ? -12.60159 -13.75492 32.06146 1.000 28.08240 ? 27  THR A OG1 1 
ATOM   207 C CG2 . THR A 1 28 ? -13.61900 -12.15571 33.56576 1.000 28.86464 ? 27  THR A CG2 1 
ATOM   208 N N   . GLU A 1 29 ? -11.40847 -11.10218 29.95991 1.000 22.75407 ? 28  GLU A N   1 
ATOM   209 C CA  . GLU A 1 29 ? -10.55447 -10.84860 28.80402 1.000 27.05459 ? 28  GLU A CA  1 
ATOM   210 C C   . GLU A 1 29 ? -9.10400  -11.16100 29.14221 1.000 23.82033 ? 28  GLU A C   1 
ATOM   211 O O   . GLU A 1 29 ? -8.59447  -10.71090 30.17493 1.000 24.68391 ? 28  GLU A O   1 
ATOM   212 C CB  . GLU A 1 29 ? -10.67317 -9.38033  28.38301 1.000 23.11173 ? 28  GLU A CB  1 
ATOM   213 C CG  . GLU A 1 29 ? -9.85131  -8.99353  27.14934 1.000 22.42178 ? 28  GLU A CG  1 
ATOM   214 C CD  . GLU A 1 29 ? -9.81813  -7.48766  26.95817 1.000 22.68506 ? 28  GLU A CD  1 
ATOM   215 O OE1 . GLU A 1 29 ? -9.71320  -6.75208  27.96610 1.000 23.27265 ? 28  GLU A OE1 1 
ATOM   216 O OE2 . GLU A 1 29 ? -9.92386  -7.01761  25.80061 1.000 22.50382 ? 28  GLU A OE2 1 
ATOM   217 N N   . ARG A 1 30 ? -8.44053  -11.91319 28.26206 1.000 23.39141 ? 29  ARG A N   1 
ATOM   218 C CA  . ARG A 1 30 ? -7.00453  -12.15160 28.32206 1.000 22.00551 ? 29  ARG A CA  1 
ATOM   219 C C   . ARG A 1 30 ? -6.34125  -11.56509 27.07704 1.000 20.82796 ? 29  ARG A C   1 
ATOM   220 O O   . ARG A 1 30 ? -6.87743  -11.67957 25.96344 1.000 22.04666 ? 29  ARG A O   1 
ATOM   221 C CB  . ARG A 1 30 ? -6.70302  -13.65460 28.41326 1.000 22.41848 ? 29  ARG A CB  1 
ATOM   222 C CG  . ARG A 1 30 ? -7.12430  -14.28697 29.74149 1.000 25.72909 ? 29  ARG A CG  1 
ATOM   223 C CD  . ARG A 1 30 ? -6.21626  -13.81129 30.85923 1.000 26.12579 ? 29  ARG A CD  1 
ATOM   224 N NE  . ARG A 1 30 ? -5.03770  -14.65287 30.98566 1.000 25.50518 ? 29  ARG A NE  1 
ATOM   225 C CZ  . ARG A 1 30 ? -4.03042  -14.41242 31.81462 1.000 23.16250 ? 29  ARG A CZ  1 
ATOM   226 N NH1 . ARG A 1 30 ? -4.03264  -13.35635 32.61682 1.000 28.31867 ? 29  ARG A NH1 1 
ATOM   227 N NH2 . ARG A 1 30 ? -2.99383  -15.24582 31.83304 1.000 26.59557 ? 29  ARG A NH2 1 
ATOM   228 N N   . CYS A 1 31 ? -5.16427  -10.96603 27.26898 1.000 20.73728 ? 30  CYS A N   1 
ATOM   229 C CA  . CYS A 1 31 ? -4.52612  -10.13389 26.25786 1.000 20.59944 ? 30  CYS A CA  1 
ATOM   230 C C   . CYS A 1 31 ? -3.10158  -10.59546 26.00814 1.000 20.10341 ? 30  CYS A C   1 
ATOM   231 O O   . CYS A 1 31 ? -2.38674  -10.98182 26.94143 1.000 22.03138 ? 30  CYS A O   1 
ATOM   232 C CB  . CYS A 1 31 ? -4.44682  -8.68692  26.72172 1.000 21.88578 ? 30  CYS A CB  1 
ATOM   233 S SG  . CYS A 1 31 ? -5.98318  -8.02669  27.36308 1.000 21.91742 ? 30  CYS A SG  1 
ATOM   234 N N   . TRP A 1 32 ? -2.68715  -10.52277 24.73886 1.000 19.30506 ? 31  TRP A N   1 
ATOM   235 C CA  . TRP A 1 32 ? -1.31126  -10.74469 24.30349 1.000 19.94841 ? 31  TRP A CA  1 
ATOM   236 C C   . TRP A 1 32 ? -0.88271  -9.56821  23.42629 1.000 19.95607 ? 31  TRP A C   1 
ATOM   237 O O   . TRP A 1 32 ? -1.59914  -9.19910  22.48655 1.000 19.93380 ? 31  TRP A O   1 
ATOM   238 C CB  . TRP A 1 32 ? -1.23342  -12.04709 23.50123 1.000 20.68426 ? 31  TRP A CB  1 
ATOM   239 C CG  . TRP A 1 32 ? 0.10665   -12.33482 22.86407 1.000 19.54686 ? 31  TRP A CG  1 
ATOM   240 C CD1 . TRP A 1 32 ? 0.51911   -11.97530 21.60381 1.000 19.21868 ? 31  TRP A CD1 1 
ATOM   241 C CD2 . TRP A 1 32 ? 1.20199   -13.05894 23.44666 1.000 20.79109 ? 31  TRP A CD2 1 
ATOM   242 N NE1 . TRP A 1 32 ? 1.80260   -12.41747 21.37371 1.000 19.47000 ? 31  TRP A NE1 1 
ATOM   243 C CE2 . TRP A 1 32 ? 2.24168   -13.09412 22.48768 1.000 20.86687 ? 31  TRP A CE2 1 
ATOM   244 C CE3 . TRP A 1 32 ? 1.40189   -13.69125 24.68117 1.000 21.81654 ? 31  TRP A CE3 1 
ATOM   245 C CZ2 . TRP A 1 32 ? 3.46656   -13.73490 22.73109 1.000 20.88685 ? 31  TRP A CZ2 1 
ATOM   246 C CZ3 . TRP A 1 32 ? 2.61964   -14.32348 24.91562 1.000 22.95504 ? 31  TRP A CZ3 1 
ATOM   247 C CH2 . TRP A 1 32 ? 3.63280   -14.33471 23.94734 1.000 22.30460 ? 31  TRP A CH2 1 
ATOM   248 N N   . ASP A 1 33 ? 0.27627   -8.96706  23.74112 1.000 20.36300 ? 32  ASP A N   1 
ATOM   249 C CA  . ASP A 1 33 ? 0.91506   -7.96481  22.89264 1.000 20.15726 ? 32  ASP A CA  1 
ATOM   250 C C   . ASP A 1 33 ? 2.37103   -8.34478  22.64503 1.000 20.09179 ? 32  ASP A C   1 
ATOM   251 O O   . ASP A 1 33 ? 3.23775   -7.47150  22.53010 1.000 21.75170 ? 32  ASP A O   1 
ATOM   252 C CB  . ASP A 1 33 ? 0.82546   -6.55703  23.49158 1.000 22.29029 ? 32  ASP A CB  1 
ATOM   253 C CG  . ASP A 1 33 ? -0.60583  -6.11849  23.80772 1.000 23.08284 ? 32  ASP A CG  1 
ATOM   254 O OD1 . ASP A 1 33 ? -1.51142  -6.24818  22.94768 1.000 21.94774 ? 32  ASP A OD1 1 
ATOM   255 O OD2 . ASP A 1 33 ? -0.80994  -5.60023  24.93081 1.000 27.94700 ? 32  ASP A OD2 1 
ATOM   256 N N   . GLY A 1 34 ? 2.65820   -9.64011  22.58026 1.000 20.63902 ? 33  GLY A N   1 
ATOM   257 C CA  . GLY A 1 34 ? 3.96810   -10.13183 22.22092 1.000 20.97062 ? 33  GLY A CA  1 
ATOM   258 C C   . GLY A 1 34 ? 4.85906   -10.53342 23.37869 1.000 23.06489 ? 33  GLY A C   1 
ATOM   259 O O   . GLY A 1 34 ? 5.94238   -11.08279 23.13163 1.000 24.28008 ? 33  GLY A O   1 
ATOM   260 N N   . LYS A 1 35 ? 4.44678   -10.29800 24.62316 1.000 21.00174 ? 34  LYS A N   1 
ATOM   261 C CA  . LYS A 1 35 ? 5.35918   -10.47146 25.75109 1.000 22.83346 ? 34  LYS A CA  1 
ATOM   262 C C   . LYS A 1 35 ? 4.63134   -11.01657 26.97327 1.000 26.12825 ? 34  LYS A C   1 
ATOM   263 O O   . LYS A 1 35 ? 4.85780   -10.56734 28.10067 1.000 28.13689 ? 34  LYS A O   1 
ATOM   264 C CB  . LYS A 1 35 ? 6.10662   -9.17235  26.05963 1.000 24.95620 ? 34  LYS A CB  1 
ATOM   265 C CG  . LYS A 1 35 ? 5.22167   -7.95823  26.35228 1.000 28.93458 ? 34  LYS A CG  1 
ATOM   266 C CD  . LYS A 1 35 ? 6.08374   -6.70936  26.56357 1.000 29.63208 ? 34  LYS A CD  1 
ATOM   267 C CE  . LYS A 1 35 ? 5.34130   -5.58838  27.27184 1.000 33.02958 ? 34  LYS A CE  1 
ATOM   268 N NZ  . LYS A 1 35 ? 4.32443   -4.95855  26.41272 1.000 42.89134 ? 34  LYS A NZ  1 
ATOM   269 N N   . GLY A 1 36 ? 3.76276   -11.99076 26.77324 1.000 24.17744 ? 35  GLY A N   1 
ATOM   270 C CA  . GLY A 1 36 ? 3.09011   -12.66388 27.86682 1.000 23.67738 ? 35  GLY A CA  1 
ATOM   271 C C   . GLY A 1 36 ? 1.60184   -12.34751 27.91516 1.000 22.82509 ? 35  GLY A C   1 
ATOM   272 O O   . GLY A 1 36 ? 1.14923   -11.26154 27.52552 1.000 23.15265 ? 35  GLY A O   1 
ATOM   273 N N   . TRP A 1 37 ? 0.82854   -13.31065 28.40810 1.000 21.37207 ? 36  TRP A N   1 
ATOM   274 C CA  . TRP A 1 37 ? -0.60933  -13.12744 28.55339 1.000 21.32320 ? 36  TRP A CA  1 
ATOM   275 C C   . TRP A 1 37 ? -0.92415  -12.40937 29.86231 1.000 23.90585 ? 36  TRP A C   1 
ATOM   276 O O   . TRP A 1 37 ? -0.27327  -12.63915 30.88906 1.000 25.21597 ? 36  TRP A O   1 
ATOM   277 C CB  . TRP A 1 37 ? -1.31280  -14.48182 28.50958 1.000 24.13006 ? 36  TRP A CB  1 
ATOM   278 C CG  . TRP A 1 37 ? -1.34236  -15.06899 27.12775 1.000 23.36572 ? 36  TRP A CG  1 
ATOM   279 C CD1 . TRP A 1 37 ? -0.43819  -15.94022 26.57740 1.000 22.72868 ? 36  TRP A CD1 1 
ATOM   280 C CD2 . TRP A 1 37 ? -2.32133  -14.81142 26.10748 1.000 23.45367 ? 36  TRP A CD2 1 
ATOM   281 N NE1 . TRP A 1 37 ? -0.79161  -16.23414 25.27206 1.000 22.73973 ? 36  TRP A NE1 1 
ATOM   282 C CE2 . TRP A 1 37 ? -1.95084  -15.56533 24.96827 1.000 21.83725 ? 36  TRP A CE2 1 
ATOM   283 C CE3 . TRP A 1 37 ? -3.47895  -14.02174 26.05009 1.000 21.35143 ? 36  TRP A CE3 1 
ATOM   284 C CZ2 . TRP A 1 37 ? -2.70161  -15.54970 23.78127 1.000 21.93907 ? 36  TRP A CZ2 1 
ATOM   285 C CZ3 . TRP A 1 37 ? -4.22867  -14.01350 24.86967 1.000 20.31884 ? 36  TRP A CZ3 1 
ATOM   286 C CH2 . TRP A 1 37 ? -3.83119  -14.77002 23.75448 1.000 22.47724 ? 36  TRP A CH2 1 
ATOM   287 N N   . TYR A 1 38 ? -1.91772  -11.52588 29.82850 1.000 22.11059 ? 37  TYR A N   1 
ATOM   288 C CA  . TYR A 1 38 ? -2.29445  -10.75634 31.00831 1.000 24.28035 ? 37  TYR A CA  1 
ATOM   289 C C   . TYR A 1 38 ? -3.78876  -10.48328 30.95752 1.000 25.86950 ? 37  TYR A C   1 
ATOM   290 O O   . TYR A 1 38 ? -4.43046  -10.62402 29.91211 1.000 26.05509 ? 37  TYR A O   1 
ATOM   291 C CB  . TYR A 1 38 ? -1.49465  -9.44785  31.14019 1.000 22.67470 ? 37  TYR A CB  1 
ATOM   292 C CG  . TYR A 1 38 ? -1.74047  -8.45577  30.01728 1.000 23.63624 ? 37  TYR A CG  1 
ATOM   293 C CD1 . TYR A 1 38 ? -1.01025  -8.51309  28.82769 1.000 23.48900 ? 37  TYR A CD1 1 
ATOM   294 C CD2 . TYR A 1 38 ? -2.68659  -7.44947  30.15183 1.000 23.48447 ? 37  TYR A CD2 1 
ATOM   295 C CE1 . TYR A 1 38 ? -1.23987  -7.61287  27.79956 1.000 24.89755 ? 37  TYR A CE1 1 
ATOM   296 C CE2 . TYR A 1 38 ? -2.92162  -6.54441  29.13621 1.000 27.39930 ? 37  TYR A CE2 1 
ATOM   297 C CZ  . TYR A 1 38 ? -2.18906  -6.62861  27.96273 1.000 23.33114 ? 37  TYR A CZ  1 
ATOM   298 O OH  . TYR A 1 38 ? -2.43392  -5.73027  26.95088 1.000 26.52094 ? 37  TYR A OH  1 
ATOM   299 N N   . THR A 1 39 ? -4.34520  -10.08613 32.09805 1.000 26.19274 ? 38  THR A N   1 
ATOM   300 C CA  . THR A 1 39 ? -5.78444  -9.89091  32.20691 1.000 25.25685 ? 38  THR A CA  1 
ATOM   301 C C   . THR A 1 39 ? -6.16304  -8.48674  31.75343 1.000 22.97613 ? 38  THR A C   1 
ATOM   302 O O   . THR A 1 39 ? -5.58993  -7.49810  32.22319 1.000 25.88876 ? 38  THR A O   1 
ATOM   303 C CB  . THR A 1 39 ? -6.25948  -10.15615 33.63771 1.000 25.18027 ? 38  THR A CB  1 
ATOM   304 O OG1 . THR A 1 39 ? -5.97864  -11.51950 33.96272 1.000 32.66535 ? 38  THR A OG1 1 
ATOM   305 C CG2 . THR A 1 39 ? -7.75277  -9.91605  33.75527 1.000 25.61335 ? 38  THR A CG2 1 
ATOM   306 N N   . GLY A 1 40 ? -7.12594  -8.40761  30.81463 1.000 23.17205 ? 39  GLY A N   1 
ATOM   307 C CA  . GLY A 1 40 ? -7.55798  -7.13195  30.28064 1.000 24.41928 ? 39  GLY A CA  1 
ATOM   308 C C   . GLY A 1 40 ? -8.64249  -6.47023  31.11484 1.000 24.24565 ? 39  GLY A C   1 
ATOM   309 O O   . GLY A 1 40 ? -9.20202  -7.06338  32.04428 1.000 26.14549 ? 39  GLY A O   1 
ATOM   310 N N   . ALA A 1 41 ? -8.94540  -5.22090  30.75192 1.000 24.47039 ? 40  ALA A N   1 
ATOM   311 C CA  . ALA A 1 41 ? -9.89615  -4.42083  31.51585 1.000 26.41937 ? 40  ALA A CA  1 
ATOM   312 C C   . ALA A 1 41 ? -11.33803 -4.86570  31.32256 1.000 33.57525 ? 40  ALA A C   1 
ATOM   313 O O   . ALA A 1 41 ? -12.19569 -4.50934  32.13942 1.000 29.48881 ? 40  ALA A O   1 
ATOM   314 C CB  . ALA A 1 41 ? -9.77520  -2.95043  31.12183 1.000 25.71179 ? 40  ALA A CB  1 
ATOM   315 N N   . PHE A 1 42 ? -11.63195 -5.62234  30.26717 1.000 26.95193 ? 41  PHE A N   1 
ATOM   316 C CA  . PHE A 1 42 ? -13.01798 -5.92968  29.95142 1.000 24.81960 ? 41  PHE A CA  1 
ATOM   317 C C   . PHE A 1 42 ? -13.59570 -6.87408  30.99229 1.000 25.36532 ? 41  PHE A C   1 
ATOM   318 O O   . PHE A 1 42 ? -13.03059 -7.93654  31.26428 1.000 28.56001 ? 41  PHE A O   1 
ATOM   319 C CB  . PHE A 1 42 ? -13.14304 -6.56006  28.56617 1.000 27.58916 ? 41  PHE A CB  1 
ATOM   320 C CG  . PHE A 1 42 ? -14.56444 -6.83493  28.17190 1.000 26.14199 ? 41  PHE A CG  1 
ATOM   321 C CD1 . PHE A 1 42 ? -15.34803 -5.82316  27.65355 1.000 28.68901 ? 41  PHE A CD1 1 
ATOM   322 C CD2 . PHE A 1 42 ? -15.12807 -8.08385  28.35354 1.000 24.87804 ? 41  PHE A CD2 1 
ATOM   323 C CE1 . PHE A 1 42 ? -16.66342 -6.05178  27.29825 1.000 29.97858 ? 41  PHE A CE1 1 
ATOM   324 C CE2 . PHE A 1 42 ? -16.44411 -8.31689  28.00770 1.000 25.84051 ? 41  PHE A CE2 1 
ATOM   325 C CZ  . PHE A 1 42 ? -17.21416 -7.29795  27.47980 1.000 24.28125 ? 41  PHE A CZ  1 
ATOM   326 N N   . ASN A 1 43 ? -14.73948 -6.49155  31.55455 1.000 29.23958 ? 42  ASN A N   1 
ATOM   327 C CA  . ASN A 1 43 ? -15.45168 -7.35355  32.49480 1.000 33.76587 ? 42  ASN A CA  1 
ATOM   328 C C   . ASN A 1 43 ? -16.91800 -6.94361  32.46587 1.000 32.29525 ? 42  ASN A C   1 
ATOM   329 O O   . ASN A 1 43 ? -17.27173 -5.87863  32.97993 1.000 32.68972 ? 42  ASN A O   1 
ATOM   330 C CB  . ASN A 1 43 ? -14.86549 -7.22090  33.89698 1.000 36.31593 ? 42  ASN A CB  1 
ATOM   331 C CG  . ASN A 1 43 ? -15.35279 -8.31257  34.83535 1.000 49.13055 ? 42  ASN A CG  1 
ATOM   332 O OD1 . ASN A 1 43 ? -16.54098 -8.64250  34.86446 1.000 48.50151 ? 42  ASN A OD1 1 
ATOM   333 N ND2 . ASN A 1 43 ? -14.43162 -8.89265  35.59444 1.000 57.91445 ? 42  ASN A ND2 1 
ATOM   334 N N   . GLU A 1 44 ? -17.75525 -7.77297  31.86062 1.000 28.72144 ? 43  GLU A N   1 
ATOM   335 C CA  . GLU A 1 44 ? -19.17536 -7.49968  31.71601 1.000 31.47503 ? 43  GLU A CA  1 
ATOM   336 C C   . GLU A 1 44 ? -19.93547 -8.80967  31.83498 1.000 31.90096 ? 43  GLU A C   1 
ATOM   337 O O   . GLU A 1 44 ? -19.37404 -9.88567  31.59927 1.000 30.75551 ? 43  GLU A O   1 
ATOM   338 C CB  . GLU A 1 44 ? -19.50108 -6.86102  30.35776 1.000 30.11396 ? 43  GLU A CB  1 
ATOM   339 C CG  . GLU A 1 44 ? -18.82345 -5.52522  30.08588 1.000 34.40963 ? 43  GLU A CG  1 
ATOM   340 C CD  . GLU A 1 44 ? -19.18571 -4.45494  31.09884 1.000 42.87963 ? 43  GLU A CD  1 
ATOM   341 O OE1 . GLU A 1 44 ? -20.24565 -4.57225  31.75116 1.000 44.39920 ? 43  GLU A OE1 1 
ATOM   342 O OE2 . GLU A 1 44 ? -18.40385 -3.49100  31.24644 1.000 45.95481 ? 43  GLU A OE2 1 
ATOM   343 N N   . PRO A 1 45 ? -21.21310 -8.75376  32.20027 1.000 34.84629 ? 44  PRO A N   1 
ATOM   344 C CA  . PRO A 1 45 ? -21.99477 -9.98782  32.31077 1.000 29.09529 ? 44  PRO A CA  1 
ATOM   345 C C   . PRO A 1 45 ? -22.36614 -10.56740 30.95289 1.000 31.00222 ? 44  PRO A C   1 
ATOM   346 O O   . PRO A 1 45 ? -22.54722 -9.85788  29.95897 1.000 31.89970 ? 44  PRO A O   1 
ATOM   347 C CB  . PRO A 1 45 ? -23.24462 -9.54442  33.08406 1.000 32.11805 ? 44  PRO A CB  1 
ATOM   348 C CG  . PRO A 1 45 ? -23.35600 -8.08496  32.83360 1.000 33.39044 ? 44  PRO A CG  1 
ATOM   349 C CD  . PRO A 1 45 ? -21.95154 -7.57853  32.69513 1.000 30.39147 ? 44  PRO A CD  1 
ATOM   350 N N   . GLY A 1 46 ? -22.47437 -11.88921 30.92367 1.000 30.05880 ? 45  GLY A N   1 
ATOM   351 C CA  . GLY A 1 46 ? -22.88162 -12.57300 29.71265 1.000 33.47402 ? 45  GLY A CA  1 
ATOM   352 C C   . GLY A 1 46 ? -22.62444 -14.06383 29.74130 1.000 27.79779 ? 45  GLY A C   1 
ATOM   353 O O   . GLY A 1 46 ? -21.68397 -14.52747 30.39244 1.000 30.55441 ? 45  GLY A O   1 
ATOM   354 N N   . ASP A 1 47 ? -23.45139 -14.83015 29.03480 1.000 27.20787 ? 46  ASP A N   1 
ATOM   355 C CA  . ASP A 1 47 ? -23.24345 -16.26412 28.91336 1.000 24.31042 ? 46  ASP A CA  1 
ATOM   356 C C   . ASP A 1 47 ? -22.76180 -16.68680 27.53297 1.000 30.85574 ? 46  ASP A C   1 
ATOM   357 O O   . ASP A 1 47 ? -22.36896 -17.84486 27.35753 1.000 29.76945 ? 46  ASP A O   1 
ATOM   358 C CB  . ASP A 1 47 ? -24.52661 -17.02215 29.28667 1.000 32.41044 ? 46  ASP A CB  1 
ATOM   359 C CG  . ASP A 1 47 ? -24.88731 -16.85685 30.75624 1.000 48.80592 ? 46  ASP A CG  1 
ATOM   360 O OD1 . ASP A 1 47 ? -24.17875 -17.42966 31.61611 1.000 40.05658 ? 46  ASP A OD1 1 
ATOM   361 O OD2 . ASP A 1 47 ? -25.85652 -16.12567 31.04910 1.000 45.67888 ? 46  ASP A OD2 1 
ATOM   362 N N   . ASN A 1 48 ? -22.77158 -15.77792 26.56129 1.000 31.97908 ? 47  ASN A N   1 
ATOM   363 C CA  . ASN A 1 48 ? -22.25914 -16.02240 25.22281 1.000 25.85405 ? 47  ASN A CA  1 
ATOM   364 C C   . ASN A 1 48 ? -21.56856 -14.75521 24.75027 1.000 26.52966 ? 47  ASN A C   1 
ATOM   365 O O   . ASN A 1 48 ? -22.00223 -13.64321 25.07384 1.000 25.14147 ? 47  ASN A O   1 
ATOM   366 C CB  . ASN A 1 48 ? -23.39283 -16.34409 24.25107 1.000 30.16755 ? 47  ASN A CB  1 
ATOM   367 C CG  . ASN A 1 48 ? -22.90173 -16.53381 22.83021 1.000 29.89555 ? 47  ASN A CG  1 
ATOM   368 O OD1 . ASN A 1 48 ? -22.42425 -17.61034 22.47156 1.000 38.87104 ? 47  ASN A OD1 1 
ATOM   369 N ND2 . ASN A 1 48 ? -23.02718 -15.49199 22.00867 1.000 25.92669 ? 47  ASN A ND2 1 
ATOM   370 N N   . VAL A 1 49 ? -20.49004 -14.92586 23.98293 1.000 25.82950 ? 48  VAL A N   1 
ATOM   371 C CA  . VAL A 1 49 ? -19.68772 -13.79362 23.52423 1.000 22.88831 ? 48  VAL A CA  1 
ATOM   372 C C   . VAL A 1 49 ? -19.25046 -13.99861 22.07753 1.000 24.71543 ? 48  VAL A C   1 
ATOM   373 O O   . VAL A 1 49 ? -18.89961 -15.11011 21.66727 1.000 23.18385 ? 48  VAL A O   1 
ATOM   374 C CB  . VAL A 1 49 ? -18.48242 -13.54324 24.45049 1.000 25.73408 ? 48  VAL A CB  1 
ATOM   375 C CG1 . VAL A 1 49 ? -17.51008 -14.71630 24.40735 1.000 28.46797 ? 48  VAL A CG1 1 
ATOM   376 C CG2 . VAL A 1 49 ? -17.79410 -12.24000 24.08802 1.000 24.80857 ? 48  VAL A CG2 1 
ATOM   377 N N   . SER A 1 50 ? -19.31384 -12.92378 21.29140 1.000 22.78555 ? 49  SER A N   1 
ATOM   378 C CA  . SER A 1 50 ? -18.60126 -12.84368 20.01892 1.000 21.86504 ? 49  SER A CA  1 
ATOM   379 C C   . SER A 1 50 ? -17.86608 -11.51383 19.96245 1.000 18.36619 ? 49  SER A C   1 
ATOM   380 O O   . SER A 1 50 ? -18.09759 -10.61667 20.77138 1.000 20.43162 ? 49  SER A O   1 
ATOM   381 C CB  . SER A 1 50 ? -19.52594 -13.03027 18.80902 1.000 24.18930 ? 49  SER A CB  1 
ATOM   382 O OG  . SER A 1 50 ? -20.40977 -11.94297 18.68077 1.000 21.50792 ? 49  SER A OG  1 
ATOM   383 N N   . VAL A 1 51 ? -16.95142 -11.39165 18.99564 1.000 19.17390 ? 50  VAL A N   1 
ATOM   384 C CA  . VAL A 1 51 ? -16.09737 -10.20722 18.89326 1.000 18.35876 ? 50  VAL A CA  1 
ATOM   385 C C   . VAL A 1 51 ? -15.71670 -9.95921  17.43996 1.000 18.22092 ? 50  VAL A C   1 
ATOM   386 O O   . VAL A 1 51 ? -15.60214 -10.89061 16.63896 1.000 18.33712 ? 50  VAL A O   1 
ATOM   387 C CB  . VAL A 1 51 ? -14.84429 -10.31244 19.79921 1.000 17.63502 ? 50  VAL A CB  1 
ATOM   388 C CG1 . VAL A 1 51 ? -13.93456 -11.45208 19.35229 1.000 20.24539 ? 50  VAL A CG1 1 
ATOM   389 C CG2 . VAL A 1 51 ? -14.06973 -8.99564  19.86527 1.000 18.03846 ? 50  VAL A CG2 1 
ATOM   390 N N   . THR A 1 52 ? -15.55055 -8.68543  17.09672 1.000 17.10100 ? 51  THR A N   1 
ATOM   391 C CA  . THR A 1 52 ? -14.88291 -8.30883  15.85766 1.000 16.26118 ? 51  THR A CA  1 
ATOM   392 C C   . THR A 1 52 ? -14.07564 -7.05282  16.15188 1.000 18.14584 ? 51  THR A C   1 
ATOM   393 O O   . THR A 1 52 ? -14.34761 -6.33738  17.12027 1.000 17.76880 ? 51  THR A O   1 
ATOM   394 C CB  . THR A 1 52 ? -15.91414 -8.09612  14.73830 1.000 15.88676 ? 51  THR A CB  1 
ATOM   395 O OG1 . THR A 1 52 ? -15.24563 -7.89821  13.48056 1.000 17.28225 ? 51  THR A OG1 1 
ATOM   396 C CG2 . THR A 1 52 ? -16.81190 -6.87553  15.01372 1.000 18.79687 ? 51  THR A CG2 1 
ATOM   397 N N   . SER A 1 53 ? -13.06142 -6.79193  15.32589 1.000 16.82694 ? 52  SER A N   1 
ATOM   398 C CA  . SER A 1 53 ? -12.23938 -5.59881  15.47809 1.000 16.24574 ? 52  SER A CA  1 
ATOM   399 C C   . SER A 1 53 ? -11.74375 -5.14249  14.11522 1.000 16.72910 ? 52  SER A C   1 
ATOM   400 O O   . SER A 1 53 ? -11.66576 -5.93372  13.16732 1.000 15.76218 ? 52  SER A O   1 
ATOM   401 C CB  . SER A 1 53 ? -11.06793 -5.82627  16.45516 1.000 16.25644 ? 52  SER A CB  1 
ATOM   402 O OG  . SER A 1 53 ? -10.11752 -6.75213  15.94966 1.000 16.62369 ? 52  SER A OG  1 
ATOM   403 N N   . TRP A 1 54 ? -11.42533 -3.84701  14.02576 1.000 15.08339 ? 53  TRP A N   1 
ATOM   404 C CA  . TRP A 1 54 ? -10.89025 -3.26365  12.79687 1.000 14.90817 ? 53  TRP A CA  1 
ATOM   405 C C   . TRP A 1 54 ? -9.94893  -2.12121  13.16907 1.000 15.83444 ? 53  TRP A C   1 
ATOM   406 O O   . TRP A 1 54 ? -10.07081 -1.50466  14.24048 1.000 16.53776 ? 53  TRP A O   1 
ATOM   407 C CB  . TRP A 1 54 ? -11.99384 -2.75865  11.85001 1.000 15.32368 ? 53  TRP A CB  1 
ATOM   408 C CG  . TRP A 1 54 ? -12.73778 -1.58778  12.41442 1.000 16.52620 ? 53  TRP A CG  1 
ATOM   409 C CD1 . TRP A 1 54 ? -12.51299 -0.26810  12.18426 1.000 17.21654 ? 53  TRP A CD1 1 
ATOM   410 C CD2 . TRP A 1 54 ? -13.83601 -1.65182  13.33291 1.000 16.29824 ? 53  TRP A CD2 1 
ATOM   411 N NE1 . TRP A 1 54 ? -13.39138 0.50872   12.92615 1.000 17.12298 ? 53  TRP A NE1 1 
ATOM   412 C CE2 . TRP A 1 54 ? -14.21566 -0.32592  13.63355 1.000 16.95074 ? 53  TRP A CE2 1 
ATOM   413 C CE3 . TRP A 1 54 ? -14.54423 -2.70863  13.93085 1.000 16.25288 ? 53  TRP A CE3 1 
ATOM   414 C CZ2 . TRP A 1 54 ? -15.27256 -0.02686  14.51432 1.000 18.69105 ? 53  TRP A CZ2 1 
ATOM   415 C CZ3 . TRP A 1 54 ? -15.59849 -2.40346  14.81412 1.000 15.89567 ? 53  TRP A CZ3 1 
ATOM   416 C CH2 . TRP A 1 54 ? -15.94300 -1.08360  15.08556 1.000 19.88060 ? 53  TRP A CH2 1 
ATOM   417 N N   . LEU A 1 55 ? -9.01196  -1.83160  12.26242 1.000 16.43632 ? 54  LEU A N   1 
ATOM   418 C CA  . LEU A 1 55 ? -8.07646  -0.72033  12.39042 1.000 15.80701 ? 54  LEU A CA  1 
ATOM   419 C C   . LEU A 1 55 ? -8.54690  0.46577   11.55951 1.000 15.37041 ? 54  LEU A C   1 
ATOM   420 O O   . LEU A 1 55 ? -9.08501  0.30369   10.45837 1.000 16.29971 ? 54  LEU A O   1 
ATOM   421 C CB  . LEU A 1 55 ? -6.68628  -1.14331  11.90307 1.000 17.04134 ? 54  LEU A CB  1 
ATOM   422 C CG  . LEU A 1 55 ? -5.90443  -2.13239  12.77522 1.000 14.63971 ? 54  LEU A CG  1 
ATOM   423 C CD1 . LEU A 1 55 ? -4.78018  -2.81802  11.98167 1.000 18.06855 ? 54  LEU A CD1 1 
ATOM   424 C CD2 . LEU A 1 55 ? -5.36177  -1.46384  14.03933 1.000 18.42500 ? 54  LEU A CD2 1 
ATOM   425 N N   . VAL A 1 56 ? -8.34163  1.65866   12.09307 1.000 15.66155 ? 55  VAL A N   1 
ATOM   426 C CA  . VAL A 1 56 ? -8.34094  2.88966   11.31346 1.000 16.09666 ? 55  VAL A CA  1 
ATOM   427 C C   . VAL A 1 56 ? -6.94714  3.45888   11.47133 1.000 17.85856 ? 55  VAL A C   1 
ATOM   428 O O   . VAL A 1 56 ? -6.58888  3.94248   12.55183 1.000 16.99940 ? 55  VAL A O   1 
ATOM   429 C CB  . VAL A 1 56 ? -9.40045  3.88716   11.78928 1.000 18.08433 ? 55  VAL A CB  1 
ATOM   430 C CG1 . VAL A 1 56 ? -9.35937  5.14908   10.94095 1.000 21.88211 ? 55  VAL A CG1 1 
ATOM   431 C CG2 . VAL A 1 56 ? -10.80342 3.23851   11.78960 1.000 18.76354 ? 55  VAL A CG2 1 
ATOM   432 N N   . GLY A 1 57 ? -6.15055  3.38556   10.41501 1.000 18.37329 ? 56  GLY A N   1 
ATOM   433 C CA  . GLY A 1 57 ? -4.74523  3.71577   10.57869 1.000 19.01674 ? 56  GLY A CA  1 
ATOM   434 C C   . GLY A 1 57 ? -4.14075  2.75476   11.57784 1.000 17.49959 ? 56  GLY A C   1 
ATOM   435 O O   . GLY A 1 57 ? -4.27233  1.53226   11.45167 1.000 20.43238 ? 56  GLY A O   1 
ATOM   436 N N   . SER A 1 58 ? -3.49781  3.28724   12.60740 1.000 16.41240 ? 57  SER A N   1 
ATOM   437 C CA  . SER A 1 58 ? -2.88613  2.44987   13.62506 1.000 18.71588 ? 57  SER A CA  1 
ATOM   438 C C   . SER A 1 58 ? -3.78643  2.22112   14.83534 1.000 19.06771 ? 57  SER A C   1 
ATOM   439 O O   . SER A 1 58 ? -3.37262  1.50600   15.75576 1.000 21.61197 ? 57  SER A O   1 
ATOM   440 C CB  . SER A 1 58 ? -1.54074  3.03660   14.05763 1.000 21.00675 ? 57  SER A CB  1 
ATOM   441 O OG  . SER A 1 58 ? -1.72292  4.33441   14.56875 1.000 21.04901 ? 57  SER A OG  1 
ATOM   442 N N   . ALA A 1 59 ? -5.00162  2.77941   14.84960 1.000 16.49456 ? 58  ALA A N   1 
ATOM   443 C CA  . ALA A 1 59 ? -5.89649  2.71324   16.00215 1.000 16.76440 ? 58  ALA A CA  1 
ATOM   444 C C   . ALA A 1 59 ? -6.84706  1.52435   15.90167 1.000 15.06065 ? 58  ALA A C   1 
ATOM   445 O O   . ALA A 1 59 ? -7.57266  1.39743   14.91150 1.000 16.80843 ? 58  ALA A O   1 
ATOM   446 C CB  . ALA A 1 59 ? -6.73448  3.98390   16.05248 1.000 19.82112 ? 58  ALA A CB  1 
ATOM   447 N N   . ILE A 1 60 ? -6.87317  0.67023   16.94570 1.000 16.70992 ? 59  ILE A N   1 
ATOM   448 C CA  . ILE A 1 60 ? -7.77722  -0.47659  16.98673 1.000 15.54267 ? 59  ILE A CA  1 
ATOM   449 C C   . ILE A 1 60 ? -9.13465  -0.06829  17.56188 1.000 15.41468 ? 59  ILE A C   1 
ATOM   450 O O   . ILE A 1 60 ? -9.24120  0.75964   18.47946 1.000 17.79149 ? 59  ILE A O   1 
ATOM   451 C CB  . ILE A 1 60 ? -7.15399  -1.65524  17.77083 1.000 15.24796 ? 59  ILE A CB  1 
ATOM   452 C CG1 . ILE A 1 60 ? -7.96739  -2.93478  17.58863 1.000 17.51927 ? 59  ILE A CG1 1 
ATOM   453 C CG2 . ILE A 1 60 ? -7.00706  -1.32167  19.25241 1.000 20.27375 ? 59  ILE A CG2 1 
ATOM   454 C CD1 . ILE A 1 60 ? -7.95773  -3.48163  16.19135 1.000 18.98575 ? 59  ILE A CD1 1 
ATOM   455 N N   . HIS A 1 61 ? -10.17695 -0.68971  17.03341 1.000 14.57756 ? 60  HIS A N   1 
ATOM   456 C CA  . HIS A 1 61 ? -11.53187 -0.58723  17.54429 1.000 16.17943 ? 60  HIS A CA  1 
ATOM   457 C C   . HIS A 1 61 ? -12.05816 -2.00505  17.70396 1.000 16.93378 ? 60  HIS A C   1 
ATOM   458 O O   . HIS A 1 61 ? -11.91550 -2.82367  16.78774 1.000 17.06566 ? 60  HIS A O   1 
ATOM   459 C CB  . HIS A 1 61 ? -12.39941 0.17993   16.54684 1.000 17.97379 ? 60  HIS A CB  1 
ATOM   460 C CG  . HIS A 1 61 ? -11.91820 1.57314   16.30829 1.000 16.43276 ? 60  HIS A CG  1 
ATOM   461 N ND1 . HIS A 1 61 ? -12.39970 2.65284   17.01867 1.000 19.27864 ? 60  HIS A ND1 1 
ATOM   462 C CD2 . HIS A 1 61 ? -10.95456 2.05780   15.48871 1.000 19.41689 ? 60  HIS A CD2 1 
ATOM   463 C CE1 . HIS A 1 61 ? -11.76405 3.74620   16.63269 1.000 19.71899 ? 60  HIS A CE1 1 
ATOM   464 N NE2 . HIS A 1 61 ? -10.88311 3.41230   15.70477 1.000 20.55827 ? 60  HIS A NE2 1 
ATOM   465 N N   . ILE A 1 62 ? -12.64188 -2.30873  18.86510 1.000 17.35395 ? 61  ILE A N   1 
ATOM   466 C CA  . ILE A 1 62 ? -13.10870 -3.64991  19.20195 1.000 17.57724 ? 61  ILE A CA  1 
ATOM   467 C C   . ILE A 1 62 ? -14.58706 -3.56343  19.56284 1.000 16.95445 ? 61  ILE A C   1 
ATOM   468 O O   . ILE A 1 62 ? -15.00874 -2.64045  20.27571 1.000 18.53722 ? 61  ILE A O   1 
ATOM   469 C CB  . ILE A 1 62 ? -12.31384 -4.25521  20.38002 1.000 17.04742 ? 61  ILE A CB  1 
ATOM   470 C CG1 . ILE A 1 62 ? -10.79781 -4.11494  20.20608 1.000 17.40334 ? 61  ILE A CG1 1 
ATOM   471 C CG2 . ILE A 1 62 ? -12.69608 -5.71011  20.55405 1.000 20.13548 ? 61  ILE A CG2 1 
ATOM   472 C CD1 . ILE A 1 62 ? -10.02786 -4.52800  21.44707 1.000 20.58018 ? 61  ILE A CD1 1 
ATOM   473 N N   . ARG A 1 63 ? -15.37692 -4.51494  19.07645 1.000 16.74890 ? 62  ARG A N   1 
ATOM   474 C CA  . ARG A 1 63 ? -16.78254 -4.63247  19.46369 1.000 17.71956 ? 62  ARG A CA  1 
ATOM   475 C C   . ARG A 1 63 ? -17.01457 -6.04080  19.98113 1.000 20.93521 ? 62  ARG A C   1 
ATOM   476 O O   . ARG A 1 63 ? -16.75304 -7.01404  19.26435 1.000 19.22031 ? 62  ARG A O   1 
ATOM   477 C CB  . ARG A 1 63 ? -17.72383 -4.34707  18.29050 1.000 18.06570 ? 62  ARG A CB  1 
ATOM   478 C CG  . ARG A 1 63 ? -17.62109 -2.92964  17.74871 1.000 17.96872 ? 62  ARG A CG  1 
ATOM   479 C CD  . ARG A 1 63 ? -18.02263 -1.87200  18.78618 1.000 17.86787 ? 62  ARG A CD  1 
ATOM   480 N NE  . ARG A 1 63 ? -17.95446 -0.51505  18.25257 1.000 18.29041 ? 62  ARG A NE  1 
ATOM   481 C CZ  . ARG A 1 63 ? -16.88734 0.27402   18.33082 1.000 17.93131 ? 62  ARG A CZ  1 
ATOM   482 N NH1 . ARG A 1 63 ? -15.77916 -0.11726  18.94179 1.000 19.58652 ? 62  ARG A NH1 1 
ATOM   483 N NH2 . ARG A 1 63 ? -16.93664 1.49292   17.79529 1.000 20.02401 ? 62  ARG A NH2 1 
ATOM   484 N N   . VAL A 1 64 ? -17.49940 -6.14181  21.22443 1.000 20.31682 ? 63  VAL A N   1 
ATOM   485 C CA  . VAL A 1 64 ? -17.79810 -7.41015  21.88889 1.000 22.23239 ? 63  VAL A CA  1 
ATOM   486 C C   . VAL A 1 64 ? -19.30988 -7.50650  22.05717 1.000 20.89427 ? 63  VAL A C   1 
ATOM   487 O O   . VAL A 1 64 ? -19.94700 -6.56325  22.54258 1.000 22.23874 ? 63  VAL A O   1 
ATOM   488 C CB  . VAL A 1 64 ? -17.08823 -7.49483  23.25312 1.000 22.88290 ? 63  VAL A CB  1 
ATOM   489 C CG1 . VAL A 1 64 ? -17.55417 -8.71269  24.02712 1.000 25.20741 ? 63  VAL A CG1 1 
ATOM   490 C CG2 . VAL A 1 64 ? -15.57478 -7.50494  23.06748 1.000 22.14911 ? 63  VAL A CG2 1 
ATOM   491 N N   . TYR A 1 65 ? -19.88633 -8.61423  21.61607 1.000 20.07730 ? 64  TYR A N   1 
ATOM   492 C CA  . TYR A 1 65 ? -21.32889 -8.83380  21.70396 1.000 22.16713 ? 64  TYR A CA  1 
ATOM   493 C C   . TYR A 1 65 ? -21.58390 -9.86578  22.79905 1.000 22.22419 ? 64  TYR A C   1 
ATOM   494 O O   . TYR A 1 65 ? -21.26805 -11.05161 22.63462 1.000 24.79707 ? 64  TYR A O   1 
ATOM   495 C CB  . TYR A 1 65 ? -21.90396 -9.22409  20.34037 1.000 20.96135 ? 64  TYR A CB  1 
ATOM   496 C CG  . TYR A 1 65 ? -21.64127 -8.10187  19.36212 1.000 21.19627 ? 64  TYR A CG  1 
ATOM   497 C CD1 . TYR A 1 65 ? -22.51070 -7.02278  19.27400 1.000 22.37541 ? 64  TYR A CD1 1 
ATOM   498 C CD2 . TYR A 1 65 ? -20.46825 -8.06722  18.59242 1.000 19.69306 ? 64  TYR A CD2 1 
ATOM   499 C CE1 . TYR A 1 65 ? -22.24732 -5.95009  18.41873 1.000 23.36983 ? 64  TYR A CE1 1 
ATOM   500 C CE2 . TYR A 1 65 ? -20.19602 -6.99975  17.73757 1.000 21.16671 ? 64  TYR A CE2 1 
ATOM   501 C CZ  . TYR A 1 65 ? -21.08450 -5.94840  17.65348 1.000 18.63398 ? 64  TYR A CZ  1 
ATOM   502 O OH  . TYR A 1 65 ? -20.83260 -4.86554  16.82500 1.000 21.25714 ? 64  TYR A OH  1 
ATOM   503 N N   . ALA A 1 66 ? -22.10995 -9.38782  23.92919 1.000 25.45952 ? 65  ALA A N   1 
ATOM   504 C CA  . ALA A 1 66 ? -22.32920 -10.18278 25.13030 1.000 26.44395 ? 65  ALA A CA  1 
ATOM   505 C C   . ALA A 1 66 ? -23.82149 -10.45596 25.27030 1.000 29.96176 ? 65  ALA A C   1 
ATOM   506 O O   . ALA A 1 66 ? -24.63176 -9.52145  25.26890 1.000 28.56582 ? 65  ALA A O   1 
ATOM   507 C CB  . ALA A 1 66 ? -21.82546 -9.42112  26.35878 1.000 26.92074 ? 65  ALA A CB  1 
ATOM   508 N N   . SER A 1 67 ? -24.18228 -11.72938 25.39282 1.000 25.78693 ? 66  SER A N   1 
ATOM   509 C CA  . SER A 1 67 ? -25.57998 -12.13583 25.42666 1.000 29.10205 ? 66  SER A CA  1 
ATOM   510 C C   . SER A 1 67 ? -25.90789 -12.79817 26.75712 1.000 33.23096 ? 66  SER A C   1 
ATOM   511 O O   . SER A 1 67 ? -25.21189 -13.72708 27.18368 1.000 29.28132 ? 66  SER A O   1 
ATOM   512 C CB  . SER A 1 67 ? -25.89784 -13.09065 24.27673 1.000 29.25171 ? 66  SER A CB  1 
ATOM   513 O OG  . SER A 1 67 ? -25.76886 -12.42582 23.03065 1.000 29.02165 ? 66  SER A OG  1 
ATOM   514 N N   . THR A 1 68 ? -26.96127 -12.30114 27.40652 1.000 37.00836 ? 67  THR A N   1 
ATOM   515 C CA  . THR A 1 68 ? -27.61658 -12.96492 28.52752 1.000 39.53025 ? 67  THR A CA  1 
ATOM   516 C C   . THR A 1 68 ? -29.08043 -13.13364 28.14889 1.000 36.01431 ? 67  THR A C   1 
ATOM   517 O O   . THR A 1 68 ? -29.75900 -12.14941 27.83222 1.000 30.84300 ? 67  THR A O   1 
ATOM   518 C CB  . THR A 1 68 ? -27.50119 -12.12649 29.80076 1.000 38.24284 ? 67  THR A CB  1 
ATOM   519 O OG1 . THR A 1 68 ? -26.12215 -11.94679 30.13647 1.000 41.20160 ? 67  THR A OG1 1 
ATOM   520 C CG2 . THR A 1 68 ? -28.19775 -12.82159 30.95133 1.000 38.13477 ? 67  THR A CG2 1 
ATOM   521 N N   . GLY A 1 69 ? -29.56059 -14.37183 28.16738 1.000 34.20901 ? 68  GLY A N   1 
ATOM   522 C CA  . GLY A 1 69 ? -30.92273 -14.61009 27.72644 1.000 31.86002 ? 68  GLY A CA  1 
ATOM   523 C C   . GLY A 1 69 ? -31.08117 -14.18177 26.28316 1.000 39.63729 ? 68  GLY A C   1 
ATOM   524 O O   . GLY A 1 69 ? -30.26569 -14.52676 25.42035 1.000 35.92165 ? 68  GLY A O   1 
ATOM   525 N N   . THR A 1 70 ? -32.13754 -13.42022 26.00468 1.000 34.98806 ? 69  THR A N   1 
ATOM   526 C CA  . THR A 1 70 ? -32.40089 -12.95465 24.65016 1.000 37.25663 ? 69  THR A CA  1 
ATOM   527 C C   . THR A 1 70 ? -31.83056 -11.57152 24.38054 1.000 31.19849 ? 69  THR A C   1 
ATOM   528 O O   . THR A 1 70 ? -32.05651 -11.02948 23.29529 1.000 44.74147 ? 69  THR A O   1 
ATOM   529 C CB  . THR A 1 70 ? -33.90807 -12.95216 24.35582 1.000 38.93708 ? 69  THR A CB  1 
ATOM   530 O OG1 . THR A 1 70 ? -34.58178 -12.12837 25.31288 1.000 42.50018 ? 69  THR A OG1 1 
ATOM   531 C CG2 . THR A 1 70 ? -34.47116 -14.35694 24.41194 1.000 37.82883 ? 69  THR A CG2 1 
ATOM   532 N N   . THR A 1 71 ? -31.09991 -10.99219 25.32566 1.000 31.04562 ? 70  THR A N   1 
ATOM   533 C CA  . THR A 1 71 ? -30.61070 -9.62641  25.21325 1.000 39.22213 ? 70  THR A CA  1 
ATOM   534 C C   . THR A 1 71 ? -29.11768 -9.64785  24.92197 1.000 34.73209 ? 70  THR A C   1 
ATOM   535 O O   . THR A 1 71 ? -28.33319 -10.19324 25.70922 1.000 28.86361 ? 70  THR A O   1 
ATOM   536 C CB  . THR A 1 71 ? -30.89681 -8.84745  26.49446 1.000 38.04332 ? 70  THR A CB  1 
ATOM   537 O OG1 . THR A 1 71 ? -32.31046 -8.84214  26.72807 1.000 48.17249 ? 70  THR A OG1 1 
ATOM   538 C CG2 . THR A 1 71 ? -30.40191 -7.41092  26.36636 1.000 38.16937 ? 70  THR A CG2 1 
ATOM   539 N N   . THR A 1 72 ? -28.73579 -9.06005  23.79043 1.000 28.22413 ? 71  THR A N   1 
ATOM   540 C CA  . THR A 1 72 ? -27.33541 -8.91106  23.40976 1.000 28.42382 ? 71  THR A CA  1 
ATOM   541 C C   . THR A 1 72 ? -26.91065 -7.46573  23.63356 1.000 26.51906 ? 71  THR A C   1 
ATOM   542 O O   . THR A 1 72 ? -27.56560 -6.53830  23.15062 1.000 29.43496 ? 71  THR A O   1 
ATOM   543 C CB  . THR A 1 72 ? -27.12807 -9.28216  21.94173 1.000 26.47459 ? 71  THR A CB  1 
ATOM   544 O OG1 . THR A 1 72 ? -27.50397 -10.64576 21.72460 1.000 28.77051 ? 71  THR A OG1 1 
ATOM   545 C CG2 . THR A 1 72 ? -25.67277 -9.10693  21.57538 1.000 27.37312 ? 71  THR A CG2 1 
ATOM   546 N N   . THR A 1 73 ? -25.82746 -7.27624  24.37178 1.000 24.33841 ? 72  THR A N   1 
ATOM   547 C CA  . THR A 1 73 ? -25.27645 -5.95084  24.62159 1.000 25.54944 ? 72  THR A CA  1 
ATOM   548 C C   . THR A 1 73 ? -23.94423 -5.81399  23.89256 1.000 24.21823 ? 72  THR A C   1 
ATOM   549 O O   . THR A 1 73 ? -23.07868 -6.68900  24.00799 1.000 26.53763 ? 72  THR A O   1 
ATOM   550 C CB  . THR A 1 73 ? -25.06083 -5.73249  26.12033 1.000 27.25840 ? 72  THR A CB  1 
ATOM   551 O OG1 . THR A 1 73 ? -26.29884 -5.93556  26.81816 1.000 30.05036 ? 72  THR A OG1 1 
ATOM   552 C CG2 . THR A 1 73 ? -24.56759 -4.32526  26.39085 1.000 25.80659 ? 72  THR A CG2 1 
ATOM   553 N N   . GLU A 1 74 ? -23.78067 -4.71634  23.15954 1.000 24.76431 ? 73  GLU A N   1 
ATOM   554 C CA  . GLU A 1 74 ? -22.53015 -4.43532  22.46503 1.000 21.69270 ? 73  GLU A CA  1 
ATOM   555 C C   . GLU A 1 74 ? -21.65461 -3.57943  23.36311 1.000 22.91475 ? 73  GLU A C   1 
ATOM   556 O O   . GLU A 1 74 ? -22.11715 -2.57718  23.91824 1.000 24.05859 ? 73  GLU A O   1 
ATOM   557 C CB  . GLU A 1 74 ? -22.81776 -3.67648  21.17420 1.000 22.41226 ? 73  GLU A CB  1 
ATOM   558 C CG  . GLU A 1 74 ? -21.56766 -3.24220  20.40156 1.000 20.39383 ? 73  GLU A CG  1 
ATOM   559 C CD  . GLU A 1 74 ? -21.91818 -2.32596  19.24546 1.000 20.74725 ? 73  GLU A CD  1 
ATOM   560 O OE1 . GLU A 1 74 ? -22.67195 -1.34501  19.47044 1.000 21.78511 ? 73  GLU A OE1 1 
ATOM   561 O OE2 . GLU A 1 74 ? -21.46178 -2.58028  18.10758 1.000 21.61195 ? 73  GLU A OE2 1 
ATOM   562 N N   . TRP A 1 75 ? -20.40119 -3.98188  23.51535 1.000 22.13770 ? 74  TRP A N   1 
ATOM   563 C CA  . TRP A 1 75 ? -19.40485 -3.21470  24.23931 1.000 22.50143 ? 74  TRP A CA  1 
ATOM   564 C C   . TRP A 1 75 ? -18.32160 -2.76056  23.26872 1.000 20.68572 ? 74  TRP A C   1 
ATOM   565 O O   . TRP A 1 75 ? -17.91164 -3.51802  22.37242 1.000 21.57950 ? 74  TRP A O   1 
ATOM   566 C CB  . TRP A 1 75 ? -18.81784 -4.06684  25.35050 1.000 20.73321 ? 74  TRP A CB  1 
ATOM   567 C CG  . TRP A 1 75 ? -19.85680 -4.38283  26.38815 1.000 24.28325 ? 74  TRP A CG  1 
ATOM   568 C CD1 . TRP A 1 75 ? -20.57345 -5.53519  26.50999 1.000 23.67035 ? 74  TRP A CD1 1 
ATOM   569 C CD2 . TRP A 1 75 ? -20.33084 -3.50025  27.41384 1.000 31.46690 ? 74  TRP A CD2 1 
ATOM   570 N NE1 . TRP A 1 75 ? -21.44992 -5.43797  27.57860 1.000 26.99358 ? 74  TRP A NE1 1 
ATOM   571 C CE2 . TRP A 1 75 ? -21.32198 -4.19600  28.14239 1.000 29.30216 ? 74  TRP A CE2 1 
ATOM   572 C CE3 . TRP A 1 75 ? -20.00497 -2.19398  27.79398 1.000 29.17747 ? 74  TRP A CE3 1 
ATOM   573 C CZ2 . TRP A 1 75 ? -21.98600 -3.62998  29.23225 1.000 29.24594 ? 74  TRP A CZ2 1 
ATOM   574 C CZ3 . TRP A 1 75 ? -20.67121 -1.63144  28.87755 1.000 32.83714 ? 74  TRP A CZ3 1 
ATOM   575 C CH2 . TRP A 1 75 ? -21.65193 -2.34973  29.57773 1.000 31.46706 ? 74  TRP A CH2 1 
ATOM   576 N N   . CYS A 1 76 ? -17.85667 -1.52788  23.45138 1.000 20.57308 ? 75  CYS A N   1 
ATOM   577 C CA  . CYS A 1 76 ? -17.02238 -0.84311  22.47028 1.000 21.67400 ? 75  CYS A CA  1 
ATOM   578 C C   . CYS A 1 76 ? -15.71057 -0.38702  23.09073 1.000 20.84738 ? 75  CYS A C   1 
ATOM   579 O O   . CYS A 1 76 ? -15.70606 0.35948   24.08056 1.000 22.90170 ? 75  CYS A O   1 
ATOM   580 C CB  . CYS A 1 76 ? -17.74342 0.38829   21.93483 1.000 20.09261 ? 75  CYS A CB  1 
ATOM   581 S SG  . CYS A 1 76 ? -19.40647 0.09978   21.30629 0.863 20.41996 ? 75  CYS A SG  1 
ATOM   582 N N   . TRP A 1 77 ? -14.60038 -0.79764  22.48223 1.000 21.33634 ? 76  TRP A N   1 
ATOM   583 C CA  . TRP A 1 77 ? -13.28413 -0.25363  22.78489 1.000 19.66793 ? 76  TRP A CA  1 
ATOM   584 C C   . TRP A 1 77 ? -12.82848 0.58413   21.59960 1.000 19.09283 ? 76  TRP A C   1 
ATOM   585 O O   . TRP A 1 77 ? -12.81841 0.10007   20.46009 1.000 20.57951 ? 76  TRP A O   1 
ATOM   586 C CB  . TRP A 1 77 ? -12.26073 -1.35709  23.04119 1.000 20.82335 ? 76  TRP A CB  1 
ATOM   587 C CG  . TRP A 1 77 ? -10.91027 -0.78152  23.29011 1.000 23.64214 ? 76  TRP A CG  1 
ATOM   588 C CD1 . TRP A 1 77 ? -9.94085  -0.50650  22.35791 1.000 23.96579 ? 76  TRP A CD1 1 
ATOM   589 C CD2 . TRP A 1 77 ? -10.37945 -0.37337  24.55275 1.000 24.60191 ? 76  TRP A CD2 1 
ATOM   590 N NE1 . TRP A 1 77 ? -8.83705  0.03619   22.97101 1.000 23.17629 ? 76  TRP A NE1 1 
ATOM   591 C CE2 . TRP A 1 77 ? -9.07947  0.13046   24.31812 1.000 23.24740 ? 76  TRP A CE2 1 
ATOM   592 C CE3 . TRP A 1 77 ? -10.87357 -0.38522  25.86434 1.000 22.77585 ? 76  TRP A CE3 1 
ATOM   593 C CZ2 . TRP A 1 77 ? -8.26642  0.60892   25.34719 1.000 25.68215 ? 76  TRP A CZ2 1 
ATOM   594 C CZ3 . TRP A 1 77 ? -10.05829 0.07994   26.88430 1.000 24.91577 ? 76  TRP A CZ3 1 
ATOM   595 C CH2 . TRP A 1 77 ? -8.77291  0.57416   26.61968 1.000 25.85009 ? 76  TRP A CH2 1 
ATOM   596 N N   . ASP A 1 78 ? -12.46922 1.83880   21.86748 1.000 20.57237 ? 77  ASP A N   1 
ATOM   597 C CA  . ASP A 1 78 ? -12.02568 2.77431   20.84370 1.000 20.86618 ? 77  ASP A CA  1 
ATOM   598 C C   . ASP A 1 78 ? -10.75957 3.50385   21.26764 1.000 20.53149 ? 77  ASP A C   1 
ATOM   599 O O   . ASP A 1 78 ? -10.45819 4.56764   20.72563 1.000 23.10531 ? 77  ASP A O   1 
ATOM   600 C CB  . ASP A 1 78 ? -13.14528 3.74946   20.47943 1.000 22.17740 ? 77  ASP A CB  1 
ATOM   601 C CG  . ASP A 1 78 ? -14.37724 3.03419   19.97473 1.000 23.22726 ? 77  ASP A CG  1 
ATOM   602 O OD1 . ASP A 1 78 ? -14.38920 2.60452   18.79943 1.000 21.48003 ? 77  ASP A OD1 1 
ATOM   603 O OD2 . ASP A 1 78 ? -15.33619 2.86270   20.76242 1.000 25.52733 ? 77  ASP A OD2 1 
ATOM   604 N N   . GLY A 1 79 ? -10.01198 2.94491   22.21496 1.000 19.24636 ? 78  GLY A N   1 
ATOM   605 C CA  . GLY A 1 79 ? -8.73968  3.48888   22.63383 1.000 22.36894 ? 78  GLY A CA  1 
ATOM   606 C C   . GLY A 1 79 ? -8.70338  4.03947   24.04555 1.000 20.97248 ? 78  GLY A C   1 
ATOM   607 O O   . GLY A 1 79 ? -7.60353  4.25066   24.57102 1.000 24.62261 ? 78  GLY A O   1 
ATOM   608 N N   A ASN A 1 80 ? -9.86448  4.24910   24.70028 0.567 22.73020 ? 79  ASN A N   1 
ATOM   609 N N   B ASN A 1 80 ? -9.85146  4.29578   24.66538 0.433 22.79254 ? 79  ASN A N   1 
ATOM   610 C CA  A ASN A 1 80 ? -9.86371  4.93226   25.99209 0.567 24.54280 ? 79  ASN A CA  1 
ATOM   611 C CA  B ASN A 1 80 ? -9.86057  4.88090   26.00266 0.433 24.57026 ? 79  ASN A CA  1 
ATOM   612 C C   A ASN A 1 80 ? -10.86472 4.36705   27.00156 0.567 24.44903 ? 79  ASN A C   1 
ATOM   613 C C   B ASN A 1 80 ? -11.08495 4.41237   26.78411 0.433 23.25388 ? 79  ASN A C   1 
ATOM   614 O O   A ASN A 1 80 ? -11.27303 5.08911   27.91706 0.567 23.66204 ? 79  ASN A O   1 
ATOM   615 O O   B ASN A 1 80 ? -11.86862 5.21233   27.29644 0.433 26.59881 ? 79  ASN A O   1 
ATOM   616 C CB  A ASN A 1 80 ? -10.09194 6.44863   25.83103 0.567 25.83526 ? 79  ASN A CB  1 
ATOM   617 C CB  B ASN A 1 80 ? -9.76261  6.40643   25.95074 0.433 24.39488 ? 79  ASN A CB  1 
ATOM   618 C CG  A ASN A 1 80 ? -11.55617 6.80501   25.58486 0.567 23.44667 ? 79  ASN A CG  1 
ATOM   619 C CG  B ASN A 1 80 ? -9.46789  7.02006   27.31340 0.433 24.98082 ? 79  ASN A CG  1 
ATOM   620 O OD1 A ASN A 1 80 ? -12.32303 5.99469   25.06776 0.567 26.36191 ? 79  ASN A OD1 1 
ATOM   621 O OD1 B ASN A 1 80 ? -8.87469  6.37634   28.17606 0.433 29.42214 ? 79  ASN A OD1 1 
ATOM   622 N ND2 A ASN A 1 80 ? -11.94885 8.02132   25.96117 0.567 23.59132 ? 79  ASN A ND2 1 
ATOM   623 N ND2 B ASN A 1 80 ? -9.88488  8.26758   27.50925 0.433 29.64994 ? 79  ASN A ND2 1 
ATOM   624 N N   . GLY A 1 81 ? -11.25993 3.10482   26.88157 1.000 23.51649 ? 80  GLY A N   1 
ATOM   625 C CA  . GLY A 1 81 ? -12.23799 2.53537   27.78650 1.000 25.46128 ? 80  GLY A CA  1 
ATOM   626 C C   . GLY A 1 81 ? -13.37397 1.83278   27.06379 1.000 24.53376 ? 80  GLY A C   1 
ATOM   627 O O   . GLY A 1 81 ? -13.66799 2.11129   25.89442 1.000 25.22686 ? 80  GLY A O   1 
ATOM   628 N N   . TRP A 1 82 ? -14.02611 0.92196   27.77114 1.000 22.81743 ? 81  TRP A N   1 
ATOM   629 C CA  . TRP A 1 82 ? -15.16380 0.19185   27.23389 1.000 22.51296 ? 81  TRP A CA  1 
ATOM   630 C C   . TRP A 1 82 ? -16.46001 0.93984   27.53271 1.000 26.44634 ? 81  TRP A C   1 
ATOM   631 O O   . TRP A 1 82 ? -16.72518 1.30341   28.68317 1.000 27.30157 ? 81  TRP A O   1 
ATOM   632 C CB  . TRP A 1 82 ? -15.22014 -1.20068  27.85038 1.000 22.30819 ? 81  TRP A CB  1 
ATOM   633 C CG  . TRP A 1 82 ? -14.11258 -2.10012  27.42181 1.000 21.03414 ? 81  TRP A CG  1 
ATOM   634 C CD1 . TRP A 1 82 ? -12.94409 -2.33040  28.07196 1.000 23.97160 ? 81  TRP A CD1 1 
ATOM   635 C CD2 . TRP A 1 82 ? -14.07314 -2.89586  26.22702 1.000 22.24220 ? 81  TRP A CD2 1 
ATOM   636 N NE1 . TRP A 1 82 ? -12.17901 -3.22790  27.36561 1.000 22.91664 ? 81  TRP A NE1 1 
ATOM   637 C CE2 . TRP A 1 82 ? -12.85189 -3.58945  26.22838 1.000 21.66254 ? 81  TRP A CE2 1 
ATOM   638 C CE3 . TRP A 1 82 ? -14.96213 -3.09454  25.16707 1.000 23.24833 ? 81  TRP A CE3 1 
ATOM   639 C CZ2 . TRP A 1 82 ? -12.48509 -4.46367  25.20532 1.000 21.46424 ? 81  TRP A CZ2 1 
ATOM   640 C CZ3 . TRP A 1 82 ? -14.60290 -3.97061  24.14726 1.000 22.05157 ? 81  TRP A CZ3 1 
ATOM   641 C CH2 . TRP A 1 82 ? -13.37494 -4.64389  24.17763 1.000 21.51043 ? 81  TRP A CH2 1 
ATOM   642 N N   . THR A 1 83 ? -17.26404 1.16411   26.49749 1.000 23.62779 ? 82  THR A N   1 
ATOM   643 C CA  . THR A 1 83 ? -18.55894 1.82463   26.61629 1.000 28.62215 ? 82  THR A CA  1 
ATOM   644 C C   . THR A 1 83 ? -19.62327 0.97300   25.94147 1.000 24.81672 ? 82  THR A C   1 
ATOM   645 O O   . THR A 1 83 ? -19.33485 0.14922   25.06822 1.000 26.11977 ? 82  THR A O   1 
ATOM   646 C CB  . THR A 1 83 ? -18.57086 3.21316   25.96728 1.000 25.38036 ? 82  THR A CB  1 
ATOM   647 O OG1 . THR A 1 83 ? -18.34441 3.07743   24.55948 1.000 28.47530 ? 82  THR A OG1 1 
ATOM   648 C CG2 . THR A 1 83 ? -17.49423 4.10257   26.55713 1.000 26.71999 ? 82  THR A CG2 1 
ATOM   649 N N   . LYS A 1 84 ? -20.87002 1.17823   26.35122 1.000 25.61953 ? 83  LYS A N   1 
ATOM   650 C CA  . LYS A 1 84 ? -21.97517 0.42208   25.78158 1.000 23.21806 ? 83  LYS A CA  1 
ATOM   651 C C   . LYS A 1 84 ? -22.35680 1.02104   24.43203 1.000 25.01365 ? 83  LYS A C   1 
ATOM   652 O O   . LYS A 1 84 ? -22.48384 2.24110   24.29935 1.000 26.76018 ? 83  LYS A O   1 
ATOM   653 C CB  . LYS A 1 84 ? -23.16452 0.44216   26.74331 1.000 28.64212 ? 83  LYS A CB  1 
ATOM   654 C CG  . LYS A 1 84 ? -24.27397 -0.51398  26.37469 1.000 30.99661 ? 83  LYS A CG  1 
ATOM   655 C CD  . LYS A 1 84 ? -25.10984 -0.87257  27.60185 1.000 43.00237 ? 83  LYS A CD  1 
ATOM   656 C CE  . LYS A 1 84 ? -26.58926 -0.59770  27.36666 1.000 58.08790 ? 83  LYS A CE  1 
ATOM   657 N NZ  . LYS A 1 84 ? -27.03789 -1.03288  26.01108 1.000 54.11808 ? 83  LYS A NZ  1 
ATOM   658 N N   . GLY A 1 85 ? -22.50995 0.15321   23.41495 1.000 23.78986 ? 84  GLY A N   1 
ATOM   659 C CA  . GLY A 1 85 ? -22.81724 0.60421   22.07267 1.000 27.74537 ? 84  GLY A CA  1 
ATOM   660 C C   . GLY A 1 85 ? -24.30815 0.61694   21.74590 1.000 25.65545 ? 84  GLY A C   1 
ATOM   661 O O   . GLY A 1 85 ? -25.15579 0.15625   22.51196 1.000 26.93554 ? 84  GLY A O   1 
ATOM   662 N N   . ALA A 1 86 ? -24.61630 1.14373   20.56307 1.000 23.95239 ? 85  ALA A N   1 
ATOM   663 C CA  . ALA A 1 86 ? -25.98837 1.36976   20.12338 1.000 27.65809 ? 85  ALA A CA  1 
ATOM   664 C C   . ALA A 1 86 ? -26.68799 0.11570   19.60965 1.000 29.89514 ? 85  ALA A C   1 
ATOM   665 O O   . ALA A 1 86 ? -27.87784 0.19579   19.27226 1.000 28.50897 ? 85  ALA A O   1 
ATOM   666 C CB  . ALA A 1 86 ? -26.01324 2.45527   19.04700 1.000 27.35065 ? 85  ALA A CB  1 
ATOM   667 N N   . TYR A 1 87 ? -26.00046 -1.02783  19.55012 1.000 24.58302 ? 86  TYR A N   1 
ATOM   668 C CA  . TYR A 1 87 ? -26.59064 -2.23889  18.98973 1.000 20.69750 ? 86  TYR A CA  1 
ATOM   669 C C   . TYR A 1 87 ? -27.88600 -2.61488  19.70676 1.000 26.69912 ? 86  TYR A C   1 
ATOM   670 O O   . TYR A 1 87 ? -27.94247 -2.62086  20.94130 1.000 26.19059 ? 86  TYR A O   1 
ATOM   671 C CB  . TYR A 1 87 ? -25.60776 -3.40309  19.11163 1.000 23.36583 ? 86  TYR A CB  1 
ATOM   672 C CG  . TYR A 1 87 ? -26.19224 -4.72299  18.66417 1.000 21.46059 ? 86  TYR A CG  1 
ATOM   673 C CD1 . TYR A 1 87 ? -26.09936 -5.12460  17.34040 1.000 22.69107 ? 86  TYR A CD1 1 
ATOM   674 C CD2 . TYR A 1 87 ? -26.86521 -5.55899  19.55953 1.000 27.63699 ? 86  TYR A CD2 1 
ATOM   675 C CE1 . TYR A 1 87 ? -26.63384 -6.30755  16.91782 1.000 22.94289 ? 86  TYR A CE1 1 
ATOM   676 C CE2 . TYR A 1 87 ? -27.41019 -6.74720  19.14558 1.000 23.32078 ? 86  TYR A CE2 1 
ATOM   677 C CZ  . TYR A 1 87 ? -27.29179 -7.12512  17.81851 1.000 23.72210 ? 86  TYR A CZ  1 
ATOM   678 O OH  . TYR A 1 87 ? -27.82940 -8.31720  17.37862 1.000 25.86133 ? 86  TYR A OH  1 
ATOM   679 N N   . THR A 1 88 ? -28.91364 -2.95684  18.92003 1.000 25.41115 ? 87  THR A N   1 
ATOM   680 C CA  . THR A 1 88 ? -30.12541 -3.62801  19.39797 1.000 25.41577 ? 87  THR A CA  1 
ATOM   681 C C   . THR A 1 88 ? -30.51764 -4.69401  18.37886 1.000 30.81538 ? 87  THR A C   1 
ATOM   682 O O   . THR A 1 88 ? -30.11597 -4.63094  17.21668 1.000 29.55780 ? 87  THR A O   1 
ATOM   683 C CB  . THR A 1 88 ? -31.30812 -2.65740  19.55936 1.000 27.99346 ? 87  THR A CB  1 
ATOM   684 O OG1 . THR A 1 88 ? -31.62742 -2.07800  18.28839 1.000 29.88101 ? 87  THR A OG1 1 
ATOM   685 C CG2 . THR A 1 88 ? -30.97910 -1.55505  20.55873 1.000 33.11195 ? 87  THR A CG2 1 
ATOM   686 N N   . ALA A 1 89 ? -31.33320 -5.66355  18.80706 1.000 31.99438 ? 88  ALA A N   1 
ATOM   687 C CA  . ALA A 1 89 ? -31.72425 -6.79038  17.95840 1.000 36.21637 ? 88  ALA A CA  1 
ATOM   688 C C   . ALA A 1 89 ? -32.92304 -6.45093  17.06302 1.000 41.54739 ? 88  ALA A C   1 
ATOM   689 O O   . ALA A 1 89 ? -33.64822 -5.48154  17.29940 1.000 51.74052 ? 88  ALA A O   1 
ATOM   690 C CB  . ALA A 1 89 ? -32.04576 -8.01924  18.80825 1.000 40.26780 ? 88  ALA A CB  1 
ATOM   691 N N   . THR A 1 90 ? -33.12281 -7.27193  16.01939 0.000 35.69007 ? 89  THR A N   1 
ATOM   692 C CA  . THR A 1 90 ? -34.22035 -7.06439  15.07278 0.000 35.11544 ? 89  THR A CA  1 
ATOM   693 C C   . THR A 1 90 ? -35.54966 -7.00619  15.80700 0.000 36.70639 ? 89  THR A C   1 
ATOM   694 O O   . THR A 1 90 ? -36.20674 -5.96121  15.85722 0.000 37.18251 ? 89  THR A O   1 
ATOM   695 C CB  . THR A 1 90 ? -34.34373 -8.20594  14.04909 0.000 33.69941 ? 89  THR A CB  1 
ATOM   696 O OG1 . THR A 1 90 ? -35.03548 -9.31112  14.64373 0.000 35.12648 ? 89  THR A OG1 1 
ATOM   697 C CG2 . THR A 1 90 ? -33.00701 -8.69037  13.55496 0.000 31.28442 ? 89  THR A CG2 1 
ATOM   698 N N   . ASN A 1 91 ? -35.94626 -8.14151  16.36793 0.000 36.85018 ? 90  ASN A N   1 
ATOM   699 C CA  . ASN A 1 91 ? -37.23802 -8.29513  17.00953 0.000 37.07799 ? 90  ASN A CA  1 
ATOM   700 C C   . ASN A 1 91 ? -37.13672 -7.90429  18.47754 0.000 37.43456 ? 90  ASN A C   1 
ATOM   701 O O   . ASN A 1 91 ? -36.03897 -7.81186  19.02783 0.000 37.65129 ? 90  ASN A O   1 
ATOM   702 C CB  . ASN A 1 91 ? -37.69718 -9.74760  16.88000 0.000 36.66927 ? 90  ASN A CB  1 
ATOM   703 C CG  . ASN A 1 91 ? -39.19832 -9.89626  16.97534 0.000 36.80001 ? 90  ASN A CG  1 
ATOM   704 O OD1 . ASN A 1 91 ? -39.93737 -8.91572  16.89687 0.000 36.86040 ? 90  ASN A OD1 1 
ATOM   705 N ND2 . ASN A 1 91 ? -39.66023 -11.13078 17.13529 0.000 36.83376 ? 90  ASN A ND2 1 
HETATM 706 C C1  . BDF B 2 .  ? -4.70332  -3.69115  27.28556 0.946 28.46401 ? 101 BDF A C1  1 
HETATM 707 C C2  . BDF B 2 .  ? -6.04677  -3.14765  26.83335 0.946 24.50810 ? 101 BDF A C2  1 
HETATM 708 C C3  . BDF B 2 .  ? -7.20213  -3.89963  27.50858 0.946 26.23761 ? 101 BDF A C3  1 
HETATM 709 C C4  . BDF B 2 .  ? -8.53219  -3.45903  26.90542 0.946 22.52286 ? 101 BDF A C4  1 
HETATM 710 C C5  . BDF B 2 .  ? -8.50823  -3.65939  25.39624 0.946 22.23247 ? 101 BDF A C5  1 
HETATM 711 C C6  . BDF B 2 .  ? -7.32027  -2.92054  24.81295 0.946 25.46880 ? 101 BDF A C6  1 
HETATM 712 O O1  . BDF B 2 .  ? -3.65366  -2.79210  26.96891 0.946 36.32402 ? 101 BDF A O1  1 
HETATM 713 O O2  . BDF B 2 .  ? -6.16986  -1.78116  27.12891 0.946 27.91478 ? 101 BDF A O2  1 
HETATM 714 O O3  . BDF B 2 .  ? -7.17877  -3.67725  28.91596 0.946 28.64943 ? 101 BDF A O3  1 
HETATM 715 O O4  . BDF B 2 .  ? -9.61608  -4.16654  27.50106 0.946 23.03783 ? 101 BDF A O4  1 
HETATM 716 O O5  . BDF B 2 .  ? -8.37101  -5.04296  25.07060 0.946 20.27817 ? 101 BDF A O5  1 
HETATM 717 O O6  . BDF B 2 .  ? -6.09907  -3.35910  25.42387 0.946 24.44214 ? 101 BDF A O6  1 
HETATM 718 C C1  . BDF C 2 .  ? -19.63777 3.53159   19.00112 1.000 29.44123 ? 102 BDF A C1  1 
HETATM 719 C C2  . BDF C 2 .  ? -20.47652 3.00911   17.84419 1.000 26.00501 ? 102 BDF A C2  1 
HETATM 720 C C3  . BDF C 2 .  ? -21.54119 2.01527   18.33072 1.000 23.40975 ? 102 BDF A C3  1 
HETATM 721 C C4  . BDF C 2 .  ? -22.22637 1.34327   17.14552 1.000 22.96679 ? 102 BDF A C4  1 
HETATM 722 C C5  . BDF C 2 .  ? -21.18256 0.68283   16.25602 1.000 21.61556 ? 102 BDF A C5  1 
HETATM 723 C C6  . BDF C 2 .  ? -20.17068 1.72904   15.82916 1.000 23.81996 ? 102 BDF A C6  1 
HETATM 724 O O1  . BDF C 2 .  ? -20.46317 4.11649   20.00068 1.000 40.48617 ? 102 BDF A O1  1 
HETATM 725 O O2  . BDF C 2 .  ? -21.13662 4.05203   17.17753 1.000 25.69051 ? 102 BDF A O2  1 
HETATM 726 O O3  . BDF C 2 .  ? -22.50058 2.69246   19.13923 1.000 25.57861 ? 102 BDF A O3  1 
HETATM 727 O O4  . BDF C 2 .  ? -23.19793 0.40347   17.59677 1.000 23.22483 ? 102 BDF A O4  1 
HETATM 728 O O5  . BDF C 2 .  ? -20.48485 -0.34922  16.95597 1.000 19.60221 ? 102 BDF A O5  1 
HETATM 729 O O6  . BDF C 2 .  ? -19.56010 2.35253   16.96951 1.000 24.72554 ? 102 BDF A O6  1 
HETATM 730 C C39 . 7AZ D 3 .  ? -16.64539 -30.96146 31.99873 1.000 28.84558 ? 103 7AZ A C39 1 
HETATM 731 C C40 . 7AZ D 3 .  ? -17.21087 -32.34506 32.22696 1.000 29.35597 ? 103 7AZ A C40 1 
HETATM 732 C C26 . 7AZ D 3 .  ? -25.57049 -30.89314 36.42160 1.000 38.74626 ? 103 7AZ A C26 1 
HETATM 733 C C27 . 7AZ D 3 .  ? -23.20678 -30.94817 36.91047 1.000 26.57220 ? 103 7AZ A C27 1 
HETATM 734 C C28 . 7AZ D 3 .  ? -21.88930 -31.69155 36.92863 1.000 24.47534 ? 103 7AZ A C28 1 
HETATM 735 C C29 . 7AZ D 3 .  ? -21.69917 -32.96624 36.12706 1.000 25.48370 ? 103 7AZ A C29 1 
HETATM 736 C C30 . 7AZ D 3 .  ? -21.25339 -35.32823 34.70940 1.000 28.77841 ? 103 7AZ A C30 1 
HETATM 737 C C31 . 7AZ D 3 .  ? -21.28930 -32.92870 34.78776 1.000 25.12235 ? 103 7AZ A C31 1 
HETATM 738 C C32 . 7AZ D 3 .  ? -21.87220 -34.20478 36.73825 1.000 23.93525 ? 103 7AZ A C32 1 
HETATM 739 C C33 . 7AZ D 3 .  ? -21.65927 -35.39522 36.04223 1.000 22.02603 ? 103 7AZ A C33 1 
HETATM 740 C C34 . 7AZ D 3 .  ? -21.05696 -34.10861 34.06935 1.000 26.27888 ? 103 7AZ A C34 1 
HETATM 741 C C35 . 7AZ D 3 .  ? -20.60099 -34.07868 32.62110 1.000 26.67055 ? 103 7AZ A C35 1 
HETATM 742 O O38 . 7AZ D 3 .  ? -21.98009 -26.43373 38.16306 1.000 28.91980 ? 103 7AZ A O38 1 
HETATM 743 C C1  . 7AZ D 3 .  ? -14.33200 -29.33083 34.54016 1.000 41.56944 ? 103 7AZ A C1  1 
HETATM 744 C C2  . 7AZ D 3 .  ? -17.05380 -29.57509 34.06722 1.000 26.88339 ? 103 7AZ A C2  1 
HETATM 745 C C3  . 7AZ D 3 .  ? -15.24893 -28.71001 35.38429 1.000 34.68040 ? 103 7AZ A C3  1 
HETATM 746 C C4  . 7AZ D 3 .  ? -14.79277 -30.06708 33.45396 1.000 29.05931 ? 103 7AZ A C4  1 
HETATM 747 C C5  . 7AZ D 3 .  ? -16.15083 -30.20074 33.20860 1.000 25.11240 ? 103 7AZ A C5  1 
HETATM 748 C C6  . 7AZ D 3 .  ? -16.61258 -28.82122 35.15209 1.000 28.26426 ? 103 7AZ A C6  1 
HETATM 749 C C7  . 7AZ D 3 .  ? -17.61293 -28.15111 36.06571 1.000 30.51981 ? 103 7AZ A C7  1 
HETATM 750 C C8  . 7AZ D 3 .  ? -18.23999 -26.89399 35.48813 1.000 29.93628 ? 103 7AZ A C8  1 
HETATM 751 C C9  . 7AZ D 3 .  ? -19.44506 -24.58034 34.49398 1.000 30.04210 ? 103 7AZ A C9  1 
HETATM 752 C C10 . 7AZ D 3 .  ? -17.84438 -26.36075 34.26303 1.000 34.02199 ? 103 7AZ A C10 1 
HETATM 753 C C11 . 7AZ D 3 .  ? -19.25137 -26.25018 36.19893 1.000 28.82933 ? 103 7AZ A C11 1 
HETATM 754 C C12 . 7AZ D 3 .  ? -19.85809 -25.09202 35.71379 1.000 30.09059 ? 103 7AZ A C12 1 
HETATM 755 C C13 . 7AZ D 3 .  ? -18.44288 -25.20153 33.75675 1.000 31.72328 ? 103 7AZ A C13 1 
HETATM 756 C C14 . 7AZ D 3 .  ? -20.93319 -24.38690 36.51107 1.000 30.20853 ? 103 7AZ A C14 1 
HETATM 757 C C15 . 7AZ D 3 .  ? -22.32590 -24.95179 36.33871 1.000 34.73344 ? 103 7AZ A C15 1 
HETATM 758 C C16 . 7AZ D 3 .  ? -24.90294 -25.95824 36.03095 1.000 33.32335 ? 103 7AZ A C16 1 
HETATM 759 C C17 . 7AZ D 3 .  ? -23.15537 -24.46020 35.34450 1.000 38.48403 ? 103 7AZ A C17 1 
HETATM 760 C C18 . 7AZ D 3 .  ? -22.80287 -25.95790 37.18345 1.000 27.44934 ? 103 7AZ A C18 1 
HETATM 761 C C19 . 7AZ D 3 .  ? -24.09531 -26.47010 37.03653 1.000 29.81338 ? 103 7AZ A C19 1 
HETATM 762 C C20 . 7AZ D 3 .  ? -24.44254 -24.95769 35.17827 1.000 44.43184 ? 103 7AZ A C20 1 
HETATM 763 C C21 . 7AZ D 3 .  ? -24.61923 -27.54921 37.96385 1.000 32.61489 ? 103 7AZ A C21 1 
HETATM 764 C C22 . 7AZ D 3 .  ? -24.51377 -28.96024 37.42184 1.000 28.18514 ? 103 7AZ A C22 1 
HETATM 765 C C23 . 7AZ D 3 .  ? -24.35125 -31.56238 36.42922 1.000 32.04063 ? 103 7AZ A C23 1 
HETATM 766 C C24 . 7AZ D 3 .  ? -23.29684 -29.64761 37.41618 1.000 25.17897 ? 103 7AZ A C24 1 
HETATM 767 C C25 . 7AZ D 3 .  ? -25.64004 -29.59704 36.92335 1.000 32.12868 ? 103 7AZ A C25 1 
HETATM 768 O O72 . 7AZ D 3 .  ? -15.55966 -36.54960 34.02845 1.000 61.36986 ? 103 7AZ A O72 1 
HETATM 769 P P51 . 7AZ D 3 .  ? -15.63792 -36.07778 32.59390 1.000 28.96437 ? 103 7AZ A P51 1 
HETATM 770 O O52 . 7AZ D 3 .  ? -16.07953 -37.15229 31.62516 1.000 62.12407 ? 103 7AZ A O52 1 
HETATM 771 O O63 . 7AZ D 3 .  ? -14.27806 -35.54535 32.20266 1.000 73.68859 ? 103 7AZ A O63 1 
HETATM 772 C C44 . 7AZ D 3 .  ? -16.82752 -34.71122 32.49112 1.000 27.80416 ? 103 7AZ A C44 1 
HETATM 773 C C43 . 7AZ D 3 .  ? -16.34823 -33.42334 32.30021 1.000 26.08474 ? 103 7AZ A C43 1 
HETATM 774 P P49 . 7AZ D 3 .  ? -12.56158 -29.17491 34.83373 1.000 54.08217 ? 103 7AZ A P49 1 
HETATM 775 O O62 . 7AZ D 3 .  ? -12.34603 -28.78851 36.27495 1.000 54.30483 ? 103 7AZ A O62 1 
HETATM 776 O O61 . 7AZ D 3 .  ? -11.92839 -30.50324 34.50699 1.000 55.87916 ? 103 7AZ A O61 1 
HETATM 777 O O50 . 7AZ D 3 .  ? -12.05168 -28.09275 33.92264 1.000 37.25764 ? 103 7AZ A O50 1 
HETATM 778 C C41 . 7AZ D 3 .  ? -18.20623 -34.91762 32.58476 1.000 32.31109 ? 103 7AZ A C41 1 
HETATM 779 C C45 . 7AZ D 3 .  ? -19.10169 -33.85392 32.51035 1.000 28.75901 ? 103 7AZ A C45 1 
HETATM 780 C C42 . 7AZ D 3 .  ? -18.58803 -32.56517 32.32947 1.000 27.97140 ? 103 7AZ A C42 1 
HETATM 781 O O48 . 7AZ D 3 .  ? -19.44113 -31.50144 32.25105 1.000 27.65269 ? 103 7AZ A O48 1 
HETATM 782 O O47 . 7AZ D 3 .  ? -21.10533 -31.71351 34.18443 1.000 28.06915 ? 103 7AZ A O47 1 
HETATM 783 P P53 . 7AZ D 3 .  ? -21.90712 -37.00008 36.85339 1.000 15.98382 ? 103 7AZ A P53 1 
HETATM 784 O O65 . 7AZ D 3 .  ? -22.71481 -36.76570 38.09393 1.000 57.23600 ? 103 7AZ A O65 1 
HETATM 785 O O64 . 7AZ D 3 .  ? -20.56979 -37.58565 37.16642 1.000 55.79166 ? 103 7AZ A O64 1 
HETATM 786 O O54 . 7AZ D 3 .  ? -22.67460 -37.85511 35.89349 1.000 49.61170 ? 103 7AZ A O54 1 
HETATM 787 O O46 . 7AZ D 3 .  ? -22.17298 -29.05174 37.91430 1.000 26.26771 ? 103 7AZ A O46 1 
HETATM 788 P P55 . 7AZ D 3 .  ? -27.04866 -31.70248 35.77960 1.000 43.90211 ? 103 7AZ A P55 1 
HETATM 789 O O69 . 7AZ D 3 .  ? -27.34295 -31.08447 34.43663 1.000 55.35151 ? 103 7AZ A O69 1 
HETATM 790 O O68 . 7AZ D 3 .  ? -28.17107 -31.47638 36.76389 1.000 49.05464 ? 103 7AZ A O68 1 
HETATM 791 O O56 . 7AZ D 3 .  ? -26.75619 -33.17525 35.61055 1.000 52.85732 ? 103 7AZ A O56 1 
HETATM 792 P P57 . 7AZ D 3 .  ? -25.49913 -24.29719 33.87154 1.000 63.79277 ? 103 7AZ A P57 1 
HETATM 793 O O67 . 7AZ D 3 .  ? -25.96402 -25.44309 33.00530 1.000 56.15154 ? 103 7AZ A O67 1 
HETATM 794 O O66 . 7AZ D 3 .  ? -26.63253 -23.57040 34.54527 1.000 55.83082 ? 103 7AZ A O66 1 
HETATM 795 O O58 . 7AZ D 3 .  ? -24.67669 -23.33769 33.04490 1.000 69.26041 ? 103 7AZ A O58 1 
HETATM 796 P P59 . 7AZ D 3 .  ? -17.93580 -24.48236 32.16682 1.000 22.74774 ? 103 7AZ A P59 1 
HETATM 797 O O71 . 7AZ D 3 .  ? -18.86009 -25.04922 31.13889 1.000 43.78888 ? 103 7AZ A O71 1 
HETATM 798 O O70 . 7AZ D 3 .  ? -18.13425 -22.99192 32.27969 1.000 59.25802 ? 103 7AZ A O70 1 
HETATM 799 O O60 . 7AZ D 3 .  ? -16.50684 -24.84720 31.96708 1.000 38.42686 ? 103 7AZ A O60 1 
HETATM 800 O O37 . 7AZ D 3 .  ? -19.62843 -26.78732 37.39596 1.000 28.25519 ? 103 7AZ A O37 1 
HETATM 801 O O36 . 7AZ D 3 .  ? -18.39250 -29.68906 33.83863 1.000 28.66466 ? 103 7AZ A O36 1 
HETATM 802 O O   . HOH E 4 .  ? -17.556   -37.230   30.002   1.000 43.42078 ? 201 HOH A O   1 
HETATM 803 O O   . HOH E 4 .  ? -33.88674 -8.53760  25.11139 1.000 48.00031 ? 202 HOH A O   1 
HETATM 804 O O   . HOH E 4 .  ? -12.26399 -3.33734  34.14450 1.000 44.88596 ? 203 HOH A O   1 
HETATM 805 O O   . HOH E 4 .  ? -10.66428 -14.52612 30.79007 1.000 37.56934 ? 204 HOH A O   1 
HETATM 806 O O   . HOH E 4 .  ? -26.09623 -32.42992 32.78549 1.000 45.96375 ? 205 HOH A O   1 
HETATM 807 O O   . HOH E 4 .  ? -29.78535 -0.24905  17.73597 1.000 33.94790 ? 206 HOH A O   1 
HETATM 808 O O   . HOH E 4 .  ? -14.75195 5.44812   24.98805 1.000 32.31263 ? 207 HOH A O   1 
HETATM 809 O O   . HOH E 4 .  ? -12.58745 3.76076   23.99242 1.000 20.97199 ? 208 HOH A O   1 
HETATM 810 O O   . HOH E 4 .  ? -16.13464 -29.92855 28.15290 1.000 46.55284 ? 209 HOH A O   1 
HETATM 811 O O   . HOH E 4 .  ? -8.10468  4.02391   28.68715 1.000 41.75427 ? 210 HOH A O   1 
HETATM 812 O O   . HOH E 4 .  ? -19.72788 3.99812   22.63289 1.000 35.78006 ? 211 HOH A O   1 
HETATM 813 O O   . HOH E 4 .  ? -10.94843 -9.17217  32.13936 1.000 27.71867 ? 212 HOH A O   1 
HETATM 814 O O   . HOH E 4 .  ? -26.72090 -28.69980 33.65323 1.000 42.07868 ? 213 HOH A O   1 
HETATM 815 O O   . HOH E 4 .  ? -23.22752 -12.91817 22.28154 1.000 25.91157 ? 214 HOH A O   1 
HETATM 816 O O   . HOH E 4 .  ? -28.97596 -4.36280  23.00260 1.000 36.56222 ? 215 HOH A O   1 
HETATM 817 O O   . HOH E 4 .  ? -19.82681 6.15447   16.37914 1.000 42.07000 ? 216 HOH A O   1 
HETATM 818 O O   . HOH E 4 .  ? -24.48991 -38.08492 39.46876 1.000 25.90975 ? 217 HOH A O   1 
HETATM 819 O O   . HOH E 4 .  ? -26.83861 -8.41851  27.43453 1.000 33.61345 ? 218 HOH A O   1 
HETATM 820 O O   . HOH E 4 .  ? -34.47354 -2.99284  17.44548 1.000 47.28400 ? 219 HOH A O   1 
HETATM 821 O O   . HOH E 4 .  ? 1.97671   -9.27840  25.98595 1.000 21.30761 ? 220 HOH A O   1 
HETATM 822 O O   . HOH E 4 .  ? -10.37212 -19.06180 28.56399 1.000 31.73404 ? 221 HOH A O   1 
HETATM 823 O O   . HOH E 4 .  ? 6.120     -6.501    13.356   1.000 20.04930 ? 222 HOH A O   1 
HETATM 824 O O   . HOH E 4 .  ? -11.76842 -10.85267 14.68879 1.000 34.86012 ? 223 HOH A O   1 
HETATM 825 O O   . HOH E 4 .  ? -10.13182 -15.24507 28.07242 1.000 22.78057 ? 224 HOH A O   1 
HETATM 826 O O   . HOH E 4 .  ? -12.29513 -6.32030  10.59514 1.000 21.10919 ? 225 HOH A O   1 
HETATM 827 O O   . HOH E 4 .  ? 6.16193   -10.64589 16.48899 1.000 29.08183 ? 226 HOH A O   1 
HETATM 828 O O   . HOH E 4 .  ? -6.88871  2.55108   7.93975  1.000 29.42906 ? 227 HOH A O   1 
HETATM 829 O O   . HOH E 4 .  ? -23.06850 -7.35757  29.01676 1.000 30.83769 ? 228 HOH A O   1 
HETATM 830 O O   . HOH E 4 .  ? -23.43186 -31.28185 32.83809 1.000 44.00354 ? 229 HOH A O   1 
HETATM 831 O O   . HOH E 4 .  ? -25.86053 -2.43891  22.94660 1.000 28.49668 ? 230 HOH A O   1 
HETATM 832 O O   . HOH E 4 .  ? 0.24116   -4.70495  18.72004 1.000 27.18024 ? 231 HOH A O   1 
HETATM 833 O O   . HOH E 4 .  ? -1.501    -8.845    10.388   1.000 19.78648 ? 232 HOH A O   1 
HETATM 834 O O   . HOH E 4 .  ? -9.73661  5.66721   14.67847 1.000 29.06105 ? 233 HOH A O   1 
HETATM 835 O O   . HOH E 4 .  ? 1.21697   -4.89830  26.63221 1.000 40.17295 ? 234 HOH A O   1 
HETATM 836 O O   . HOH E 4 .  ? -5.15628  3.51704   23.57032 1.000 30.19986 ? 235 HOH A O   1 
HETATM 837 O O   . HOH E 4 .  ? -24.99516 -10.03930 28.51485 1.000 39.90302 ? 236 HOH A O   1 
HETATM 838 O O   . HOH E 4 .  ? 6.45129   -11.53881 20.47083 1.000 38.05017 ? 237 HOH A O   1 
HETATM 839 O O   . HOH E 4 .  ? 4.31361   -5.09814  21.64429 1.000 29.24023 ? 238 HOH A O   1 
HETATM 840 O O   . HOH E 4 .  ? -8.58230  -7.04546  13.61931 1.000 18.44167 ? 239 HOH A O   1 
HETATM 841 O O   . HOH E 4 .  ? -15.55287 3.62826   29.65657 1.000 49.00786 ? 240 HOH A O   1 
HETATM 842 O O   . HOH E 4 .  ? -15.62931 -3.68870  31.11349 1.000 32.54978 ? 241 HOH A O   1 
HETATM 843 O O   . HOH E 4 .  ? 3.74906   -12.56644 19.21703 1.000 24.30241 ? 242 HOH A O   1 
HETATM 844 O O   . HOH E 4 .  ? -14.58934 5.30080   27.93785 1.000 35.15974 ? 243 HOH A O   1 
HETATM 845 O O   . HOH E 4 .  ? -15.73034 3.16359   23.56758 1.000 26.90678 ? 244 HOH A O   1 
HETATM 846 O O   . HOH E 4 .  ? -3.83426  -7.23419  34.38694 1.000 42.50419 ? 245 HOH A O   1 
HETATM 847 O O   . HOH E 4 .  ? -4.41626  0.18734   26.17812 1.000 45.91473 ? 246 HOH A O   1 
HETATM 848 O O   . HOH E 4 .  ? -3.97124  0.87400   18.42370 1.000 31.63872 ? 247 HOH A O   1 
HETATM 849 O O   . HOH E 4 .  ? -14.86614 -15.35815 32.53254 1.000 37.37899 ? 248 HOH A O   1 
HETATM 850 O O   . HOH E 4 .  ? -7.17057  -1.03263  29.89182 1.000 35.88665 ? 249 HOH A O   1 
HETATM 851 O O   . HOH E 4 .  ? -2.91510  -10.18323 34.55840 1.000 35.23147 ? 250 HOH A O   1 
HETATM 852 O O   . HOH E 4 .  ? 5.98716   -10.33480 13.07895 1.000 28.90111 ? 251 HOH A O   1 
HETATM 853 O O   . HOH E 4 .  ? -7.18338  2.22209   19.80043 1.000 26.63086 ? 252 HOH A O   1 
HETATM 854 O O   . HOH E 4 .  ? 0.28227   -6.06613  16.32521 1.000 19.22545 ? 253 HOH A O   1 
HETATM 855 O O   . HOH E 4 .  ? -4.351    0.013     9.036    1.000 34.31337 ? 254 HOH A O   1 
HETATM 856 O O   . HOH E 4 .  ? -29.45574 2.06399   20.75291 1.000 43.18041 ? 255 HOH A O   1 
HETATM 857 O O   . HOH E 4 .  ? -20.63282 -17.00648 20.32029 1.000 34.89498 ? 256 HOH A O   1 
HETATM 858 O O   . HOH E 4 .  ? -1.42320  -0.55259  15.32453 1.000 35.03935 ? 257 HOH A O   1 
HETATM 859 O O   . HOH E 4 .  ? -6.23715  0.85680   22.07754 1.000 24.32528 ? 258 HOH A O   1 
HETATM 860 O O   . HOH E 4 .  ? -9.839    5.978     18.291   1.000 28.87279 ? 259 HOH A O   1 
HETATM 861 O O   . HOH E 4 .  ? -4.58292  -6.27771  11.49318 1.000 16.44453 ? 260 HOH A O   1 
HETATM 862 O O   . HOH E 4 .  ? -21.476   -25.754   28.681   1.000 46.90125 ? 261 HOH A O   1 
HETATM 863 O O   . HOH E 4 .  ? -8.51795  -3.81215  10.19809 1.000 17.71217 ? 262 HOH A O   1 
HETATM 864 O O   . HOH E 4 .  ? -16.324   -17.799   18.905   1.000 38.11361 ? 263 HOH A O   1 
HETATM 865 O O   . HOH E 4 .  ? -23.96395 4.89923   17.93764 1.000 35.76731 ? 264 HOH A O   1 
HETATM 866 O O   . HOH E 4 .  ? -18.62374 -0.76614  32.24515 1.000 46.52578 ? 265 HOH A O   1 
HETATM 867 O O   . HOH E 4 .  ? -13.81916 -15.18920 17.45660 1.000 22.01440 ? 266 HOH A O   1 
HETATM 868 O O   . HOH E 4 .  ? -30.880   -8.106    22.062   1.000 43.81292 ? 267 HOH A O   1 
HETATM 869 O O   . HOH E 4 .  ? -14.28172 3.26843   12.59635 1.000 23.75423 ? 268 HOH A O   1 
HETATM 870 O O   . HOH E 4 .  ? -21.16033 2.78269   28.78363 1.000 32.84003 ? 269 HOH A O   1 
HETATM 871 O O   . HOH E 4 .  ? -22.65177 -19.43807 24.90732 1.000 39.70992 ? 270 HOH A O   1 
HETATM 872 O O   . HOH E 4 .  ? -12.998   -33.322   30.721   1.000 43.57876 ? 271 HOH A O   1 
HETATM 873 O O   . HOH E 4 .  ? -12.55235 -9.14280  13.29158 1.000 40.50350 ? 272 HOH A O   1 
HETATM 874 O O   . HOH E 4 .  ? 2.83618   -2.70323  25.14607 1.000 48.23415 ? 273 HOH A O   1 
HETATM 875 O O   . HOH E 4 .  ? -12.85316 0.33057   30.46522 1.000 32.52252 ? 274 HOH A O   1 
HETATM 876 O O   . HOH E 4 .  ? -2.61855  -1.56821  19.37341 1.000 32.14059 ? 275 HOH A O   1 
HETATM 877 O O   . HOH E 4 .  ? 2.22020   -15.89093 29.17532 1.000 32.36650 ? 276 HOH A O   1 
HETATM 878 O O   . HOH E 4 .  ? -1.64253  -13.31713 34.49330 1.000 48.09807 ? 277 HOH A O   1 
HETATM 879 O O   . HOH E 4 .  ? -10.891   8.833     30.323   1.000 43.43402 ? 278 HOH A O   1 
HETATM 880 O O   . HOH E 4 .  ? -31.008   -11.043   20.435   1.000 42.48198 ? 279 HOH A O   1 
HETATM 881 O O   . HOH E 4 .  ? -16.32899 -14.10330 17.72226 1.000 23.34102 ? 280 HOH A O   1 
HETATM 882 O O   . HOH E 4 .  ? 2.26987   -6.96518  27.62296 1.000 32.90854 ? 281 HOH A O   1 
HETATM 883 O O   . HOH E 4 .  ? -13.54105 -12.70281 15.14716 1.000 42.20499 ? 282 HOH A O   1 
HETATM 884 O O   . HOH E 4 .  ? 7.05125   -13.81538 24.21245 1.000 43.44230 ? 283 HOH A O   1 
HETATM 885 O O   . HOH E 4 .  ? -2.37305  -2.60439  24.10592 1.000 42.88897 ? 284 HOH A O   1 
HETATM 886 O O   . HOH E 4 .  ? -13.88876 -1.88137  31.76681 1.000 46.49527 ? 285 HOH A O   1 
HETATM 887 O O   . HOH E 4 .  ? -11.44748 -9.60655  34.86289 1.000 37.31013 ? 286 HOH A O   1 
HETATM 888 O O   . HOH E 4 .  ? -9.40694  -10.93894 13.92971 1.000 31.56102 ? 287 HOH A O   1 
HETATM 889 O O   . HOH E 4 .  ? -25.83883 -36.90318 37.32692 1.000 26.07891 ? 288 HOH A O   1 
HETATM 890 O O   . HOH E 4 .  ? -31.31514 -5.36379  22.02679 1.000 36.06334 ? 289 HOH A O   1 
HETATM 891 O O   . HOH E 4 .  ? -22.130   -24.484   31.173   1.000 46.49884 ? 290 HOH A O   1 
HETATM 892 O O   . HOH E 4 .  ? -25.42889 -36.53073 34.57380 1.000 35.12629 ? 291 HOH A O   1 
HETATM 893 O O   . HOH E 4 .  ? -19.61682 -19.61682 19.61682 0.420 37.48481 ? 292 HOH A O   1 
HETATM 894 O O   . HOH E 4 .  ? -9.94480  -8.64251  12.05697 1.000 38.39290 ? 293 HOH A O   1 
HETATM 895 O O   . HOH E 4 .  ? -0.865    3.619     10.409   0.581 28.45100 ? 294 HOH A O   1 
HETATM 896 O O   . HOH E 4 .  ? -1.07366  -2.06373  17.55639 1.000 44.60473 ? 295 HOH A O   1 
HETATM 897 O O   . HOH E 4 .  ? -1.298    -0.710    12.130   1.000 36.32404 ? 296 HOH A O   1 
HETATM 898 O O   . HOH E 4 .  ? 6.720     -8.175    11.352   1.000 32.15438 ? 297 HOH A O   1 
HETATM 899 O O   . HOH E 4 .  ? -9.48245  2.88077   30.56816 1.000 45.03918 ? 298 HOH A O   1 
HETATM 900 O O   . HOH E 4 .  ? -4.28098  -1.16638  22.66674 1.000 44.06097 ? 299 HOH A O   1 
HETATM 901 O O   . HOH E 4 .  ? -8.876    -1.309    6.749    1.000 36.92681 ? 300 HOH A O   1 
HETATM 902 O O   . HOH E 4 .  ? -5.903    7.010     8.593    1.000 42.33022 ? 301 HOH A O   1 
HETATM 903 O O   . HOH E 4 .  ? -16.07810 4.92743   15.74652 1.000 48.91052 ? 302 HOH A O   1 
HETATM 904 O O   . HOH E 4 .  ? -2.05630  3.43980   8.50872  1.000 45.26690 ? 303 HOH A O   1 
HETATM 905 O O   . HOH E 4 .  ? -28.31659 -7.92899  29.89752 1.000 40.57060 ? 304 HOH A O   1 
HETATM 906 O O   . HOH E 4 .  ? -2.98501  -4.68547  9.77805  1.000 25.03124 ? 305 HOH A O   1 
HETATM 907 O O   . HOH E 4 .  ? -24.93386 -5.86821  30.80588 1.000 37.01654 ? 306 HOH A O   1 
HETATM 908 O O   . HOH E 4 .  ? -28.418   -37.013   36.608   1.000 33.26888 ? 307 HOH A O   1 
HETATM 909 O O   . HOH E 4 .  ? -4.704    -8.916    10.810   1.000 25.92371 ? 308 HOH A O   1 
HETATM 910 O O   . HOH E 4 .  ? -7.23066  -5.71680  11.58750 1.000 21.74603 ? 309 HOH A O   1 
HETATM 911 O O   . HOH E 4 .  ? 2.11099   -3.78585  20.54188 1.000 29.31729 ? 310 HOH A O   1 
HETATM 912 O O   . HOH E 4 .  ? -0.986    -3.161    11.186   0.619 28.75375 ? 311 HOH A O   1 
HETATM 913 O O   . HOH E 4 .  ? -29.60241 -5.40878  29.64027 1.000 44.15681 ? 312 HOH A O   1 
HETATM 914 O O   . HOH E 4 .  ? -16.895   -39.365   27.876   1.000 43.99095 ? 313 HOH A O   1 
HETATM 915 O O   . HOH E 4 .  ? -7.476    0.438     6.259    1.000 43.45708 ? 314 HOH A O   1 
HETATM 916 O O   . HOH E 4 .  ? -9.92969  0.56563   30.45095 1.000 40.67398 ? 315 HOH A O   1 
HETATM 917 O O   . HOH E 4 .  ? -6.74977  -3.13919  8.08215  1.000 30.87627 ? 316 HOH A O   1 
HETATM 918 O O   . HOH E 4 .  ? -4.21224  -2.46582  8.48468  1.000 33.20794 ? 317 HOH A O   1 
HETATM 919 O O   . HOH E 4 .  ? -7.52939  -7.85759  9.36114  1.000 46.67165 ? 318 HOH A O   1 
HETATM 920 O O   . HOH E 4 .  ? -9.14835  9.08945   11.35649 1.000 41.75469 ? 319 HOH A O   1 
HETATM 921 O O   . HOH E 4 .  ? -6.63804  -6.63804  6.63804  0.673 60.70163 ? 320 HOH A O   1 
# 
