data_9LH0
# 
_entry.id   9LH0 
# 
_audit_conform.dict_name       mmcif_pdbx.dic 
_audit_conform.dict_version    5.402 
_audit_conform.dict_location   http://mmcif.pdb.org/dictionaries/ascii/mmcif_pdbx.dic 
# 
loop_
_database_2.database_id 
_database_2.database_code 
_database_2.pdbx_database_accession 
_database_2.pdbx_DOI 
PDB   9LH0         pdb_00009lh0 10.2210/pdb9lh0/pdb 
WWPDB D_1300055591 ?            ?                   
# 
_pdbx_audit_revision_history.ordinal             1 
_pdbx_audit_revision_history.data_content_type   'Structure model' 
_pdbx_audit_revision_history.major_revision      1 
_pdbx_audit_revision_history.minor_revision      0 
_pdbx_audit_revision_history.revision_date       2025-03-19 
_pdbx_audit_revision_history.part_number         ? 
# 
_pdbx_audit_revision_details.ordinal             1 
_pdbx_audit_revision_details.revision_ordinal    1 
_pdbx_audit_revision_details.data_content_type   'Structure model' 
_pdbx_audit_revision_details.provider            repository 
_pdbx_audit_revision_details.type                'Initial release' 
_pdbx_audit_revision_details.description         ? 
_pdbx_audit_revision_details.details             ? 
# 
_pdbx_database_status.status_code                     REL 
_pdbx_database_status.status_code_sf                  REL 
_pdbx_database_status.status_code_mr                  ? 
_pdbx_database_status.entry_id                        9LH0 
_pdbx_database_status.recvd_initial_deposition_date   2025-01-11 
_pdbx_database_status.SG_entry                        N 
_pdbx_database_status.deposit_site                    PDBJ 
_pdbx_database_status.process_site                    PDBJ 
_pdbx_database_status.status_code_cs                  ? 
_pdbx_database_status.status_code_nmr_data            ? 
_pdbx_database_status.methods_development_category    ? 
_pdbx_database_status.pdb_format_compatible           Y 
# 
_pdbx_contact_author.id                 2 
_pdbx_contact_author.email              ahmedakrem@bzu.edu.pk 
_pdbx_contact_author.name_first         Ahmed 
_pdbx_contact_author.name_last          Akrem 
_pdbx_contact_author.name_mi            ? 
_pdbx_contact_author.role               'principal investigator/group leader' 
_pdbx_contact_author.identifier_ORCID   0000-0002-9349-2723 
# 
loop_
_audit_author.name 
_audit_author.pdbx_ordinal 
_audit_author.identifier_ORCID 
'Saeed, A.'          1 0000-0002-7820-6311 
'Betzel, C.'         2 0000-0002-3879-5019 
'Brognaro, H.'       3 0009-0005-0852-5842 
'Rajaiah Prabhu, P.' 4 0000-0002-8312-0563 
'Alves Franca, B.'   5 0000-0001-6008-6000 
'Mehmood, S.'        6 0000-0002-4335-4728 
'Khaliq, B.'         7 0000-0001-9471-2428 
'Ishaq, U.'          8 0000-0002-0025-5113 
'Akrem, A.'          9 0000-0002-9349-2723 
# 
_citation.abstract                  ? 
_citation.abstract_id_CAS           ? 
_citation.book_id_ISBN              ? 
_citation.book_publisher            ? 
_citation.book_publisher_city       ? 
_citation.book_title                ? 
_citation.coordinate_linkage        ? 
_citation.country                   ? 
_citation.database_id_Medline       ? 
_citation.details                   ? 
_citation.id                        primary 
_citation.journal_abbrev            'To Be Published' 
_citation.journal_id_ASTM           ? 
_citation.journal_id_CSD            0353 
_citation.journal_id_ISSN           ? 
_citation.journal_full              ? 
_citation.journal_issue             ? 
_citation.journal_volume            ? 
_citation.language                  ? 
_citation.page_first                ? 
_citation.page_last                 ? 
_citation.title                     'Crystal structure of Chitin Binding Protein from Iberis umbellata L.' 
_citation.year                      ? 
_citation.database_id_CSD           ? 
_citation.pdbx_database_id_DOI      ? 
_citation.pdbx_database_id_PubMed   ? 
_citation.pdbx_database_id_patent   ? 
_citation.unpublished_flag          ? 
# 
loop_
_citation_author.citation_id 
_citation_author.name 
_citation_author.ordinal 
_citation_author.identifier_ORCID 
primary 'Saeed, A.'          1 0000-0002-7820-6311 
primary 'Betzel, C.'         2 0000-0002-3879-5019 
primary 'Brognaro, H.'       3 0009-0005-0852-5842 
primary 'Rajaiah Prabhu, P.' 4 0000-0002-8312-0563 
primary 'Alves Franca, B.'   5 0000-0001-6008-6000 
primary 'Mehmood, S.'        6 0000-0002-4335-4728 
primary 'Ishaq, U.'          7 0000-0002-0025-5113 
primary 'Khaliq, B.'         8 0000-0001-9471-2428 
primary 'Akrem, A.'          9 0000-0002-9349-2723 
# 
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     nat 'Chitin Binding Protein' 3757.330 1  ? ? ? ? 
2 polymer     nat 'Chitin Binding Protein' 8216.560 1  ? ? ? ? 
3 non-polymer syn 'SULFATE ION'            96.063   2  ? ? ? ? 
4 non-polymer syn 'NITRATE ION'            62.005   2  ? ? ? ? 
5 non-polymer syn 'ACETIC ACID'            60.052   3  ? ? ? ? 
6 non-polymer syn 'LITHIUM ION'            6.941    1  ? ? ? ? 
7 water       nat water                    18.015   34 ? ? ? ? 
# 
loop_
_entity_poly.entity_id 
_entity_poly.type 
_entity_poly.nstd_linkage 
_entity_poly.nstd_monomer 
_entity_poly.pdbx_seq_one_letter_code 
_entity_poly.pdbx_seq_one_letter_code_can 
_entity_poly.pdbx_strand_id 
_entity_poly.pdbx_target_identifier 
1 'polypeptide(L)' no no AGPFGPRPKCPSQFVSAHRLSACQKWIHKQATSAG                                        
AGPFGPRPKCPSQFVSAHRLSACQKWIHKQATSAG                                        A ? 
2 'polypeptide(L)' no no PEQRPPLLRLCCTQLHQQNPQCTCSTLRRAAMAVRTRQGISASSQVQRLFETARHLPKTCNFAGVGVCPFQAVP 
PEQRPPLLRLCCTQLHQQNPQCTCSTLRRAAMAVRTRQGISASSQVQRLFETARHLPKTCNFAGVGVCPFQAVP B ? 
# 
loop_
_pdbx_entity_nonpoly.entity_id 
_pdbx_entity_nonpoly.name 
_pdbx_entity_nonpoly.comp_id 
3 'SULFATE ION' SO4 
4 'NITRATE ION' NO3 
5 'ACETIC ACID' ACY 
6 'LITHIUM ION' LI  
7 water         HOH 
# 
loop_
_entity_poly_seq.entity_id 
_entity_poly_seq.num 
_entity_poly_seq.mon_id 
_entity_poly_seq.hetero 
1 1  ALA n 
1 2  GLY n 
1 3  PRO n 
1 4  PHE n 
1 5  GLY n 
1 6  PRO n 
1 7  ARG n 
1 8  PRO n 
1 9  LYS n 
1 10 CYS n 
1 11 PRO n 
1 12 SER n 
1 13 GLN n 
1 14 PHE n 
1 15 VAL n 
1 16 SER n 
1 17 ALA n 
1 18 HIS n 
1 19 ARG n 
1 20 LEU n 
1 21 SER n 
1 22 ALA n 
1 23 CYS n 
1 24 GLN n 
1 25 LYS n 
1 26 TRP n 
1 27 ILE n 
1 28 HIS n 
1 29 LYS n 
1 30 GLN n 
1 31 ALA n 
1 32 THR n 
1 33 SER n 
1 34 ALA n 
1 35 GLY n 
2 1  PRO n 
2 2  GLU n 
2 3  GLN n 
2 4  ARG n 
2 5  PRO n 
2 6  PRO n 
2 7  LEU n 
2 8  LEU n 
2 9  ARG n 
2 10 LEU n 
2 11 CYS n 
2 12 CYS n 
2 13 THR n 
2 14 GLN n 
2 15 LEU n 
2 16 HIS n 
2 17 GLN n 
2 18 GLN n 
2 19 ASN n 
2 20 PRO n 
2 21 GLN n 
2 22 CYS n 
2 23 THR n 
2 24 CYS n 
2 25 SER n 
2 26 THR n 
2 27 LEU n 
2 28 ARG n 
2 29 ARG n 
2 30 ALA n 
2 31 ALA n 
2 32 MET n 
2 33 ALA n 
2 34 VAL n 
2 35 ARG n 
2 36 THR n 
2 37 ARG n 
2 38 GLN n 
2 39 GLY n 
2 40 ILE n 
2 41 SER n 
2 42 ALA n 
2 43 SER n 
2 44 SER n 
2 45 GLN n 
2 46 VAL n 
2 47 GLN n 
2 48 ARG n 
2 49 LEU n 
2 50 PHE n 
2 51 GLU n 
2 52 THR n 
2 53 ALA n 
2 54 ARG n 
2 55 HIS n 
2 56 LEU n 
2 57 PRO n 
2 58 LYS n 
2 59 THR n 
2 60 CYS n 
2 61 ASN n 
2 62 PHE n 
2 63 ALA n 
2 64 GLY n 
2 65 VAL n 
2 66 GLY n 
2 67 VAL n 
2 68 CYS n 
2 69 PRO n 
2 70 PHE n 
2 71 GLN n 
2 72 ALA n 
2 73 VAL n 
2 74 PRO n 
# 
loop_
_entity_src_nat.entity_id 
_entity_src_nat.pdbx_src_id 
_entity_src_nat.pdbx_alt_source_flag 
_entity_src_nat.pdbx_beg_seq_num 
_entity_src_nat.pdbx_end_seq_num 
_entity_src_nat.common_name 
_entity_src_nat.pdbx_organism_scientific 
_entity_src_nat.pdbx_ncbi_taxonomy_id 
_entity_src_nat.genus 
_entity_src_nat.species 
_entity_src_nat.strain 
_entity_src_nat.tissue 
_entity_src_nat.tissue_fraction 
_entity_src_nat.pdbx_secretion 
_entity_src_nat.pdbx_fragment 
_entity_src_nat.pdbx_variant 
_entity_src_nat.pdbx_cell_line 
_entity_src_nat.pdbx_atcc 
_entity_src_nat.pdbx_cellular_location 
_entity_src_nat.pdbx_organ 
_entity_src_nat.pdbx_organelle 
_entity_src_nat.pdbx_cell 
_entity_src_nat.pdbx_plasmid_name 
_entity_src_nat.pdbx_plasmid_details 
_entity_src_nat.details 
1 1 sample 1 35 ? 'Iberis umbellata' 226049 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
2 1 sample 1 74 ? 'Iberis umbellata' 226049 ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? 
# 
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 
ACY non-polymer         . 'ACETIC ACID'   ? 'C2 H4 O2'       60.052  
ALA 'L-peptide linking' y ALANINE         ? 'C3 H7 N O2'     89.093  
ARG 'L-peptide linking' y ARGININE        ? 'C6 H15 N4 O2 1' 175.209 
ASN 'L-peptide linking' y ASPARAGINE      ? 'C4 H8 N2 O3'    132.118 
CYS 'L-peptide linking' y CYSTEINE        ? 'C3 H7 N O2 S'   121.158 
GLN 'L-peptide linking' y GLUTAMINE       ? 'C5 H10 N2 O3'   146.144 
GLU 'L-peptide linking' y 'GLUTAMIC ACID' ? 'C5 H9 N O4'     147.129 
GLY 'peptide linking'   y GLYCINE         ? 'C2 H5 N O2'     75.067  
HIS 'L-peptide linking' y HISTIDINE       ? 'C6 H10 N3 O2 1' 156.162 
HOH non-polymer         . WATER           ? 'H2 O'           18.015  
ILE 'L-peptide linking' y ISOLEUCINE      ? 'C6 H13 N O2'    131.173 
LEU 'L-peptide linking' y LEUCINE         ? 'C6 H13 N O2'    131.173 
LI  non-polymer         . 'LITHIUM ION'   ? 'Li 1'           6.941   
LYS 'L-peptide linking' y LYSINE          ? 'C6 H15 N2 O2 1' 147.195 
MET 'L-peptide linking' y METHIONINE      ? 'C5 H11 N O2 S'  149.211 
NO3 non-polymer         . 'NITRATE ION'   ? 'N O3 -1'        62.005  
PHE 'L-peptide linking' y PHENYLALANINE   ? 'C9 H11 N O2'    165.189 
PRO 'L-peptide linking' y PROLINE         ? 'C5 H9 N O2'     115.130 
SER 'L-peptide linking' y SERINE          ? 'C3 H7 N O3'     105.093 
SO4 non-polymer         . 'SULFATE ION'   ? 'O4 S -2'        96.063  
THR 'L-peptide linking' y THREONINE       ? 'C4 H9 N O3'     119.119 
TRP 'L-peptide linking' y TRYPTOPHAN      ? 'C11 H12 N2 O2'  204.225 
VAL 'L-peptide linking' y VALINE          ? 'C5 H11 N O2'    117.146 
# 
loop_
_pdbx_poly_seq_scheme.asym_id 
_pdbx_poly_seq_scheme.entity_id 
_pdbx_poly_seq_scheme.seq_id 
_pdbx_poly_seq_scheme.mon_id 
_pdbx_poly_seq_scheme.ndb_seq_num 
_pdbx_poly_seq_scheme.pdb_seq_num 
_pdbx_poly_seq_scheme.auth_seq_num 
_pdbx_poly_seq_scheme.pdb_mon_id 
_pdbx_poly_seq_scheme.auth_mon_id 
_pdbx_poly_seq_scheme.pdb_strand_id 
_pdbx_poly_seq_scheme.pdb_ins_code 
_pdbx_poly_seq_scheme.hetero 
A 1 1  ALA 1  1   1   ALA ALA A . n 
A 1 2  GLY 2  2   2   GLY GLY A . n 
A 1 3  PRO 3  3   3   PRO PRO A . n 
A 1 4  PHE 4  4   4   PHE PHE A . n 
A 1 5  GLY 5  5   5   GLY GLY A . n 
A 1 6  PRO 6  6   6   PRO PRO A . n 
A 1 7  ARG 7  7   7   ARG ARG A . n 
A 1 8  PRO 8  8   8   PRO PRO A . n 
A 1 9  LYS 9  9   9   LYS LYS A . n 
A 1 10 CYS 10 10  10  CYS CYS A . n 
A 1 11 PRO 11 11  11  PRO PRO A . n 
A 1 12 SER 12 12  12  SER SER A . n 
A 1 13 GLN 13 13  13  GLN GLN A . n 
A 1 14 PHE 14 14  14  PHE PHE A . n 
A 1 15 VAL 15 15  15  VAL VAL A . n 
A 1 16 SER 16 16  16  SER SER A . n 
A 1 17 ALA 17 17  17  ALA ALA A . n 
A 1 18 HIS 18 18  18  HIS HIS A . n 
A 1 19 ARG 19 19  19  ARG ARG A . n 
A 1 20 LEU 20 20  20  LEU LEU A . n 
A 1 21 SER 21 21  21  SER SER A . n 
A 1 22 ALA 22 22  22  ALA ALA A . n 
A 1 23 CYS 23 23  23  CYS CYS A . n 
A 1 24 GLN 24 24  24  GLN GLN A . n 
A 1 25 LYS 25 25  25  LYS LYS A . n 
A 1 26 TRP 26 26  26  TRP TRP A . n 
A 1 27 ILE 27 27  27  ILE ILE A . n 
A 1 28 HIS 28 28  28  HIS HIS A . n 
A 1 29 LYS 29 29  29  LYS LYS A . n 
A 1 30 GLN 30 30  30  GLN GLN A . n 
A 1 31 ALA 31 31  31  ALA ALA A . n 
A 1 32 THR 32 32  32  THR THR A . n 
A 1 33 SER 33 33  33  SER SER A . n 
A 1 34 ALA 34 34  34  ALA ALA A . n 
A 1 35 GLY 35 35  35  GLY GLY A . n 
B 2 1  PRO 1  56  56  PRO PRO B . n 
B 2 2  GLU 2  57  57  GLU GLU B . n 
B 2 3  GLN 3  58  58  GLN GLN B . n 
B 2 4  ARG 4  59  59  ARG ARG B . n 
B 2 5  PRO 5  60  60  PRO PRO B . n 
B 2 6  PRO 6  61  61  PRO PRO B . n 
B 2 7  LEU 7  62  62  LEU LEU B . n 
B 2 8  LEU 8  63  63  LEU LEU B . n 
B 2 9  ARG 9  64  64  ARG ARG B . n 
B 2 10 LEU 10 65  65  LEU LEU B . n 
B 2 11 CYS 11 66  66  CYS CYS B . n 
B 2 12 CYS 12 67  67  CYS CYS B . n 
B 2 13 THR 13 68  68  THR THR B . n 
B 2 14 GLN 14 69  69  GLN GLN B . n 
B 2 15 LEU 15 70  70  LEU LEU B . n 
B 2 16 HIS 16 71  71  HIS HIS B . n 
B 2 17 GLN 17 72  72  GLN GLN B . n 
B 2 18 GLN 18 73  73  GLN GLN B . n 
B 2 19 ASN 19 74  74  ASN ASN B . n 
B 2 20 PRO 20 75  75  PRO PRO B . n 
B 2 21 GLN 21 76  76  GLN GLN B . n 
B 2 22 CYS 22 77  77  CYS CYS B . n 
B 2 23 THR 23 78  78  THR THR B . n 
B 2 24 CYS 24 79  79  CYS CYS B . n 
B 2 25 SER 25 80  80  SER SER B . n 
B 2 26 THR 26 81  81  THR THR B . n 
B 2 27 LEU 27 82  82  LEU LEU B . n 
B 2 28 ARG 28 83  83  ARG ARG B . n 
B 2 29 ARG 29 84  84  ARG ARG B . n 
B 2 30 ALA 30 85  85  ALA ALA B . n 
B 2 31 ALA 31 86  86  ALA ALA B . n 
B 2 32 MET 32 87  87  MET MET B . n 
B 2 33 ALA 33 88  88  ALA ALA B . n 
B 2 34 VAL 34 89  89  VAL VAL B . n 
B 2 35 ARG 35 90  90  ARG ARG B . n 
B 2 36 THR 36 91  91  THR THR B . n 
B 2 37 ARG 37 92  92  ARG ARG B . n 
B 2 38 GLN 38 93  93  GLN GLN B . n 
B 2 39 GLY 39 94  94  GLY GLY B . n 
B 2 40 ILE 40 95  95  ILE ILE B . n 
B 2 41 SER 41 96  96  SER SER B . n 
B 2 42 ALA 42 97  97  ALA ALA B . n 
B 2 43 SER 43 98  98  SER SER B . n 
B 2 44 SER 44 99  99  SER SER B . n 
B 2 45 GLN 45 100 100 GLN GLN B . n 
B 2 46 VAL 46 101 101 VAL VAL B . n 
B 2 47 GLN 47 102 102 GLN GLN B . n 
B 2 48 ARG 48 103 103 ARG ARG B . n 
B 2 49 LEU 49 104 104 LEU LEU B . n 
B 2 50 PHE 50 105 105 PHE PHE B . n 
B 2 51 GLU 51 106 106 GLU GLU B . n 
B 2 52 THR 52 107 107 THR THR B . n 
B 2 53 ALA 53 108 108 ALA ALA B . n 
B 2 54 ARG 54 109 109 ARG ARG B . n 
B 2 55 HIS 55 110 110 HIS HIS B . n 
B 2 56 LEU 56 111 111 LEU LEU B . n 
B 2 57 PRO 57 112 112 PRO PRO B . n 
B 2 58 LYS 58 113 113 LYS LYS B . n 
B 2 59 THR 59 114 114 THR THR B . n 
B 2 60 CYS 60 115 115 CYS CYS B . n 
B 2 61 ASN 61 116 116 ASN ASN B . n 
B 2 62 PHE 62 117 117 PHE PHE B . n 
B 2 63 ALA 63 118 118 ALA ALA B . n 
B 2 64 GLY 64 119 119 GLY GLY B . n 
B 2 65 VAL 65 120 120 VAL VAL B . n 
B 2 66 GLY 66 121 121 GLY GLY B . n 
B 2 67 VAL 67 122 122 VAL VAL B . n 
B 2 68 CYS 68 123 123 CYS CYS B . n 
B 2 69 PRO 69 124 124 PRO PRO B . n 
B 2 70 PHE 70 125 125 PHE PHE B . n 
B 2 71 GLN 71 126 126 GLN GLN B . n 
B 2 72 ALA 72 127 127 ALA ALA B . n 
B 2 73 VAL 73 128 128 VAL VAL B . n 
B 2 74 PRO 74 129 129 PRO PRO B . n 
# 
loop_
_pdbx_nonpoly_scheme.asym_id 
_pdbx_nonpoly_scheme.entity_id 
_pdbx_nonpoly_scheme.mon_id 
_pdbx_nonpoly_scheme.ndb_seq_num 
_pdbx_nonpoly_scheme.pdb_seq_num 
_pdbx_nonpoly_scheme.auth_seq_num 
_pdbx_nonpoly_scheme.pdb_mon_id 
_pdbx_nonpoly_scheme.auth_mon_id 
_pdbx_nonpoly_scheme.pdb_strand_id 
_pdbx_nonpoly_scheme.pdb_ins_code 
C 3 SO4 1  101 102 SO4 SO4 A . 
D 4 NO3 1  102 103 NO3 NO3 A . 
E 5 ACY 1  103 104 ACY ACY A . 
F 6 LI  1  104 105 LI  LI  A . 
G 5 ACY 1  105 216 ACY ACY A . 
H 3 SO4 1  201 202 SO4 SO4 B . 
I 5 ACY 1  202 203 ACY ACY B . 
J 4 NO3 1  203 204 NO3 NO3 B . 
K 7 HOH 1  201 204 HOH HOH A . 
K 7 HOH 2  202 205 HOH HOH A . 
K 7 HOH 3  203 206 HOH HOH A . 
K 7 HOH 4  204 207 HOH HOH A . 
K 7 HOH 5  205 202 HOH HOH A . 
K 7 HOH 6  206 210 HOH HOH A . 
K 7 HOH 7  207 211 HOH HOH A . 
K 7 HOH 8  208 212 HOH HOH A . 
K 7 HOH 9  209 450 HOH HOH A . 
K 7 HOH 10 210 213 HOH HOH A . 
K 7 HOH 11 211 214 HOH HOH A . 
K 7 HOH 12 212 215 HOH HOH A . 
K 7 HOH 13 213 452 HOH HOH A . 
L 7 HOH 1  301 310 HOH HOH B . 
L 7 HOH 2  302 304 HOH HOH B . 
L 7 HOH 3  303 307 HOH HOH B . 
L 7 HOH 4  304 465 HOH HOH B . 
L 7 HOH 5  305 309 HOH HOH B . 
L 7 HOH 6  306 311 HOH HOH B . 
L 7 HOH 7  307 305 HOH HOH B . 
L 7 HOH 8  308 315 HOH HOH B . 
L 7 HOH 9  309 313 HOH HOH B . 
L 7 HOH 10 310 312 HOH HOH B . 
L 7 HOH 11 311 308 HOH HOH B . 
L 7 HOH 12 312 316 HOH HOH B . 
L 7 HOH 13 313 209 HOH HOH B . 
L 7 HOH 14 314 318 HOH HOH B . 
L 7 HOH 15 315 319 HOH HOH B . 
L 7 HOH 16 316 320 HOH HOH B . 
L 7 HOH 17 317 321 HOH HOH B . 
L 7 HOH 18 318 323 HOH HOH B . 
L 7 HOH 19 319 329 HOH HOH B . 
L 7 HOH 20 320 333 HOH HOH B . 
L 7 HOH 21 321 491 HOH HOH B . 
# 
loop_
_software.citation_id 
_software.classification 
_software.compiler_name 
_software.compiler_version 
_software.contact_author 
_software.contact_author_email 
_software.date 
_software.description 
_software.dependencies 
_software.hardware 
_software.language 
_software.location 
_software.mods 
_software.name 
_software.os 
_software.os_version 
_software.type 
_software.version 
_software.pdbx_ordinal 
? refinement       ? ? ? ? ? ? ? ? ? ? ? PHENIX    ? ? ? '(1.21.2_5419: ???)' 1 
? 'data reduction' ? ? ? ? ? ? ? ? ? ? ? XDS       ? ? ? .                    2 
? 'data scaling'   ? ? ? ? ? ? ? ? ? ? ? pointless ? ? ? .                    3 
? phasing          ? ? ? ? ? ? ? ? ? ? ? PHENIX    ? ? ? .                    4 
# 
_cell.angle_alpha                  90.00 
_cell.angle_alpha_esd              ? 
_cell.angle_beta                   90.00 
_cell.angle_beta_esd               ? 
_cell.angle_gamma                  90.00 
_cell.angle_gamma_esd              ? 
_cell.entry_id                     9LH0 
_cell.details                      ? 
_cell.formula_units_Z              ? 
_cell.length_a                     45.352 
_cell.length_a_esd                 ? 
_cell.length_b                     72.981 
_cell.length_b_esd                 ? 
_cell.length_c                     31.373 
_cell.length_c_esd                 ? 
_cell.volume                       ? 
_cell.volume_esd                   ? 
_cell.Z_PDB                        4 
_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                         9LH0 
_symmetry.cell_setting                     ? 
_symmetry.Int_Tables_number                18 
_symmetry.space_group_name_Hall            ? 
_symmetry.space_group_name_H-M             'P 21 21 2' 
_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                   9LH0 
_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             2.32 
_exptl_crystal.density_method               ? 
_exptl_crystal.density_percent_sol          43.86 
_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              4.3 
_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    
;2.2M Ammonium sulfate, 0.2M Sodium Nitrate or Ammonium nitrate/Lithium nitrate/Potasium nitrate 16-20mg Protein in 50mM Sodium acetate, 150mM Sodium Chloride, pH 4.3
;
_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 EIGER2 X CdTe 16M' 
_diffrn_detector.area_resol_mean              ? 
_diffrn_detector.dtime                        ? 
_diffrn_detector.pdbx_frames_total            ? 
_diffrn_detector.pdbx_collection_time_total   ? 
_diffrn_detector.pdbx_collection_date         2024-07-22 
_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                    'Si(111)' 
_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   0.6888 
_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                        'PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)' 
_diffrn_source.voltage                     ? 
_diffrn_source.take-off_angle              ? 
_diffrn_source.pdbx_wavelength_list        0.6888 
_diffrn_source.pdbx_wavelength             ? 
_diffrn_source.pdbx_synchrotron_beamline   'P14 (MX2)' 
_diffrn_source.pdbx_synchrotron_site       'PETRA III, EMBL c/o DESY' 
# 
_reflns.B_iso_Wilson_estimate                          11.64 
_reflns.entry_id                                       9LH0 
_reflns.data_reduction_details                         ? 
_reflns.data_reduction_method                          ? 
_reflns.d_resolution_high                              0.91 
_reflns.d_resolution_low                               28.82 
_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                                     76151 
_reflns.observed_criterion                             ? 
_reflns.observed_criterion_F_max                       ? 
_reflns.observed_criterion_F_min                       ? 
_reflns.observed_criterion_I_max                       ? 
_reflns.observed_criterion_I_min                       ? 
_reflns.observed_criterion_sigma_F                     ? 
_reflns.observed_criterion_sigma_I                     ? 
_reflns.percent_possible_obs                           99.90 
_reflns.R_free_details                                 ? 
_reflns.Rmerge_F_all                                   ? 
_reflns.Rmerge_F_obs                                   ? 
_reflns.Friedel_coverage                               ? 
_reflns.number_gt                                      ? 
_reflns.threshold_expression                           ? 
_reflns.pdbx_redundancy                                5.7 
_reflns.pdbx_netI_over_av_sigmaI                       9.39 
_reflns.pdbx_netI_over_sigmaI                          9.39 
_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                                0.06 
_reflns.pdbx_Rpim_I_all                                0.026 
_reflns.pdbx_d_opt                                     ? 
_reflns.pdbx_number_measured_all                       ? 
_reflns.pdbx_diffrn_id                                 1 
_reflns.pdbx_ordinal                                   1 
_reflns.pdbx_CC_half                                   0.99 
_reflns.pdbx_CC_star                                   0.99 
_reflns.pdbx_R_split                                   ? 
_reflns.pdbx_Rmerge_I_obs                              0.06 
_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                                    0.91 
_reflns_shell.d_res_low                                     0.92 
_reflns_shell.meanI_over_sigI_all                           ? 
_reflns_shell.meanI_over_sigI_obs                           9.39 
_reflns_shell.number_measured_all                           ? 
_reflns_shell.number_measured_obs                           ? 
_reflns_shell.number_possible                               ? 
_reflns_shell.number_unique_all                             ? 
_reflns_shell.number_unique_obs                             555 
_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                               1.9 
_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                               0.06 
_reflns_shell.pdbx_Rpim_I_all                               0.019 
_reflns_shell.pdbx_rejects                                  ? 
_reflns_shell.pdbx_ordinal                                  1 
_reflns_shell.pdbx_diffrn_id                                1 
_reflns_shell.pdbx_CC_half                                  0.012 
_reflns_shell.pdbx_CC_star                                  0.16 
_reflns_shell.pdbx_R_split                                  ? 
_reflns_shell.percent_possible_all                          99.9 
_reflns_shell.Rmerge_I_all                                  ? 
_reflns_shell.Rmerge_I_obs                                  0.06 
_reflns_shell.pdbx_Rsym_value                               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal             ? 
_reflns_shell.pdbx_percent_possible_spherical               ? 
_reflns_shell.pdbx_percent_possible_ellipsoidal_anomalous   ? 
_reflns_shell.pdbx_percent_possible_spherical_anomalous     ? 
_reflns_shell.pdbx_redundancy_anomalous                     ? 
_reflns_shell.pdbx_CC_half_anomalous                        ? 
_reflns_shell.pdbx_absDiff_over_sigma_anomalous             ? 
_reflns_shell.pdbx_percent_possible_anomalous               ? 
# 
_refine.aniso_B[1][1]                            ? 
_refine.aniso_B[1][2]                            ? 
_refine.aniso_B[1][3]                            ? 
_refine.aniso_B[2][2]                            ? 
_refine.aniso_B[2][3]                            ? 
_refine.aniso_B[3][3]                            ? 
_refine.B_iso_max                                ? 
_refine.B_iso_mean                               ? 
_refine.B_iso_min                                ? 
_refine.correlation_coeff_Fo_to_Fc               ? 
_refine.correlation_coeff_Fo_to_Fc_free          ? 
_refine.details                                  ? 
_refine.diff_density_max                         ? 
_refine.diff_density_max_esd                     ? 
_refine.diff_density_min                         ? 
_refine.diff_density_min_esd                     ? 
_refine.diff_density_rms                         ? 
_refine.diff_density_rms_esd                     ? 
_refine.entry_id                                 9LH0 
_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                            0.91 
_refine.ls_d_res_low                             28.82 
_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                     76084 
_refine.ls_number_reflns_R_free                  3828 
_refine.ls_number_reflns_R_work                  ? 
_refine.ls_number_restraints                     ? 
_refine.ls_percent_reflns_obs                    99.82 
_refine.ls_percent_reflns_R_free                 5.03 
_refine.ls_R_factor_all                          ? 
_refine.ls_R_factor_obs                          0.1768 
_refine.ls_R_factor_R_free                       0.1861 
_refine.ls_R_factor_R_free_error                 ? 
_refine.ls_R_factor_R_free_error_details         ? 
_refine.ls_R_factor_R_work                       0.1763 
_refine.ls_R_Fsqd_factor_obs                     ? 
_refine.ls_R_I_factor_obs                        ? 
_refine.ls_redundancy_reflns_all                 ? 
_refine.ls_redundancy_reflns_obs                 ? 
_refine.ls_restrained_S_all                      ? 
_refine.ls_restrained_S_obs                      ? 
_refine.ls_shift_over_esd_max                    ? 
_refine.ls_shift_over_esd_mean                   ? 
_refine.ls_structure_factor_coef                 ? 
_refine.ls_weighting_details                     ? 
_refine.ls_weighting_scheme                      ? 
_refine.ls_wR_factor_all                         ? 
_refine.ls_wR_factor_obs                         ? 
_refine.ls_wR_factor_R_free                      ? 
_refine.ls_wR_factor_R_work                      ? 
_refine.occupancy_max                            ? 
_refine.occupancy_min                            ? 
_refine.solvent_model_details                    'FLAT BULK SOLVENT MODEL' 
_refine.solvent_model_param_bsol                 ? 
_refine.solvent_model_param_ksol                 ? 
_refine.pdbx_R_complete                          ? 
_refine.ls_R_factor_gt                           ? 
_refine.ls_goodness_of_fit_gt                    ? 
_refine.ls_goodness_of_fit_ref                   ? 
_refine.ls_shift_over_su_max                     ? 
_refine.ls_shift_over_su_max_lt                  ? 
_refine.ls_shift_over_su_mean                    ? 
_refine.ls_shift_over_su_mean_lt                 ? 
_refine.pdbx_ls_sigma_I                          ? 
_refine.pdbx_ls_sigma_F                          1.34 
_refine.pdbx_ls_sigma_Fsqd                       ? 
_refine.pdbx_data_cutoff_high_absF               ? 
_refine.pdbx_data_cutoff_high_rms_absF           ? 
_refine.pdbx_data_cutoff_low_absF                ? 
_refine.pdbx_isotropic_thermal_model             ? 
_refine.pdbx_ls_cross_valid_method               'FREE R-VALUE' 
_refine.pdbx_method_to_determine_struct          'MOLECULAR REPLACEMENT' 
_refine.pdbx_starting_model                      ? 
_refine.pdbx_stereochemistry_target_values       ML 
_refine.pdbx_R_Free_selection_details            ? 
_refine.pdbx_stereochem_target_val_spec_case     ? 
_refine.pdbx_overall_ESU_R                       ? 
_refine.pdbx_overall_ESU_R_Free                  ? 
_refine.pdbx_solvent_vdw_probe_radii             1.10 
_refine.pdbx_solvent_ion_probe_radii             ? 
_refine.pdbx_solvent_shrinkage_radii             0.90 
_refine.pdbx_real_space_R                        ? 
_refine.pdbx_density_correlation                 ? 
_refine.pdbx_pd_number_of_powder_patterns        ? 
_refine.pdbx_pd_number_of_points                 ? 
_refine.pdbx_pd_meas_number_of_points            ? 
_refine.pdbx_pd_proc_ls_prof_R_factor            ? 
_refine.pdbx_pd_proc_ls_prof_wR_factor           ? 
_refine.pdbx_pd_Marquardt_correlation_coeff      ? 
_refine.pdbx_pd_Fsqrd_R_factor                   ? 
_refine.pdbx_pd_ls_matrix_band_width             ? 
_refine.pdbx_overall_phase_error                 17.74 
_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                            0.09 
_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                       0.91 
_refine_hist.d_res_low                        28.82 
_refine_hist.number_atoms_solvent             34 
_refine_hist.number_atoms_total               898 
_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        833 
_refine_hist.pdbx_number_atoms_nucleic_acid   0 
_refine_hist.pdbx_number_atoms_ligand         31 
_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' ? 0.005  ? ?   ? f_bond_d           ? ? 
'X-RAY DIFFRACTION' ? 0.763  ? ?   ? f_angle_d          ? ? 
'X-RAY DIFFRACTION' ? 13.975 ? 335 ? f_dihedral_angle_d ? ? 
'X-RAY DIFFRACTION' ? 0.084  ? 129 ? f_chiral_restr     ? ? 
'X-RAY DIFFRACTION' ? 0.010  ? 163 ? f_plane_restr      ? ? 
# 
loop_
_refine_ls_shell.pdbx_refine_id 
_refine_ls_shell.d_res_high 
_refine_ls_shell.d_res_low 
_refine_ls_shell.number_reflns_all 
_refine_ls_shell.number_reflns_obs 
_refine_ls_shell.number_reflns_R_free 
_refine_ls_shell.number_reflns_R_work 
_refine_ls_shell.percent_reflns_obs 
_refine_ls_shell.percent_reflns_R_free 
_refine_ls_shell.R_factor_all 
_refine_ls_shell.R_factor_obs 
_refine_ls_shell.R_factor_R_free_error 
_refine_ls_shell.R_factor_R_work 
_refine_ls_shell.redundancy_reflns_all 
_refine_ls_shell.redundancy_reflns_obs 
_refine_ls_shell.wR_factor_all 
_refine_ls_shell.wR_factor_obs 
_refine_ls_shell.wR_factor_R_free 
_refine_ls_shell.wR_factor_R_work 
_refine_ls_shell.pdbx_R_complete 
_refine_ls_shell.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' 0.91 0.92 . . 142 2619 99.00  . . . . 0.2468 . . . . . . . . . . . 0.2791 
'X-RAY DIFFRACTION' 0.92 0.93 . . 134 2638 100.00 . . . . 0.2263 . . . . . . . . . . . 0.2391 
'X-RAY DIFFRACTION' 0.93 0.94 . . 154 2638 100.00 . . . . 0.2080 . . . . . . . . . . . 0.2217 
'X-RAY DIFFRACTION' 0.94 0.96 . . 151 2623 100.00 . . . . 0.1909 . . . . . . . . . . . 0.2016 
'X-RAY DIFFRACTION' 0.96 0.97 . . 134 2630 100.00 . . . . 0.1788 . . . . . . . . . . . 0.2201 
'X-RAY DIFFRACTION' 0.97 0.99 . . 120 2696 100.00 . . . . 0.1744 . . . . . . . . . . . 0.1797 
'X-RAY DIFFRACTION' 0.99 1.00 . . 137 2632 100.00 . . . . 0.1676 . . . . . . . . . . . 0.1804 
'X-RAY DIFFRACTION' 1.00 1.02 . . 134 2658 100.00 . . . . 0.1503 . . . . . . . . . . . 0.1582 
'X-RAY DIFFRACTION' 1.02 1.04 . . 128 2632 100.00 . . . . 0.1481 . . . . . . . . . . . 0.1522 
'X-RAY DIFFRACTION' 1.04 1.06 . . 144 2677 100.00 . . . . 0.1463 . . . . . . . . . . . 0.1695 
'X-RAY DIFFRACTION' 1.06 1.08 . . 144 2646 100.00 . . . . 0.1528 . . . . . . . . . . . 0.1703 
'X-RAY DIFFRACTION' 1.08 1.10 . . 145 2646 100.00 . . . . 0.1512 . . . . . . . . . . . 0.1774 
'X-RAY DIFFRACTION' 1.10 1.13 . . 148 2655 100.00 . . . . .      . . . . . . . . . . . 0.1248 
'X-RAY DIFFRACTION' 1.13 1.16 . . 155 2652 100.00 . . . . 0.1346 . . . . . . . . . . . 0.1483 
'X-RAY DIFFRACTION' 1.16 1.19 . . 149 2638 100.00 . . . . 0.1353 . . . . . . . . . . . 0.1353 
'X-RAY DIFFRACTION' 1.19 1.22 . . 148 2659 100.00 . . . . 0.1398 . . . . . . . . . . . 0.1685 
'X-RAY DIFFRACTION' 1.22 1.26 . . 147 2663 100.00 . . . . .      . . . . . . . . . . . 0.1369 
'X-RAY DIFFRACTION' 1.26 1.31 . . 136 2684 100.00 . . . . 0.1396 . . . . . . . . . . . 0.1493 
'X-RAY DIFFRACTION' 1.31 1.36 . . 140 2662 100.00 . . . . 0.1450 . . . . . . . . . . . 0.1497 
'X-RAY DIFFRACTION' 1.36 1.42 . . 142 2686 100.00 . . . . 0.1384 . . . . . . . . . . . 0.1387 
'X-RAY DIFFRACTION' 1.42 1.50 . . 126 2722 100.00 . . . . 0.1489 . . . . . . . . . . . 0.1578 
'X-RAY DIFFRACTION' 1.50 1.59 . . 133 2689 100.00 . . . . 0.1492 . . . . . . . . . . . 0.1795 
'X-RAY DIFFRACTION' 1.59 1.71 . . 128 2720 100.00 . . . . 0.1569 . . . . . . . . . . . 0.1832 
'X-RAY DIFFRACTION' 1.71 1.89 . . 153 2715 100.00 . . . . 0.1792 . . . . . . . . . . . 0.2127 
'X-RAY DIFFRACTION' 1.89 2.16 . . 132 2738 100.00 . . . . 0.1839 . . . . . . . . . . . 0.2123 
'X-RAY DIFFRACTION' 2.16 2.72 . . 154 2763 100.00 . . . . 0.1952 . . . . . . . . . . . 0.2084 
'X-RAY DIFFRACTION' 2.72 8.8  . . 170 2875 99.00  . . . . .      . . . . . . . . . . . 0.1914 
# 
_struct.entry_id                     9LH0 
_struct.title                        
'High-resolution crystal structure of an isoform of Chitin Binding Protein from Iberis umbellata L.' 
_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        9LH0 
_struct_keywords.text            'Isoform, Chitin Binding Protein, Iberis, Candytuft, PLANT PROTEIN' 
_struct_keywords.pdbx_keywords   'PLANT PROTEIN' 
# 
loop_
_struct_asym.id 
_struct_asym.pdbx_blank_PDB_chainid_flag 
_struct_asym.pdbx_modified 
_struct_asym.entity_id 
_struct_asym.details 
A N N 1 ? 
B N N 2 ? 
C N N 3 ? 
D N N 4 ? 
E N N 5 ? 
F N N 6 ? 
G N N 5 ? 
H N N 3 ? 
I N N 5 ? 
J N N 4 ? 
K N N 7 ? 
L N N 7 ? 
# 
loop_
_struct_ref.id 
_struct_ref.db_name 
_struct_ref.db_code 
_struct_ref.pdbx_db_accession 
_struct_ref.pdbx_db_isoform 
_struct_ref.entity_id 
_struct_ref.pdbx_seq_one_letter_code 
_struct_ref.pdbx_align_begin 
1 PDB 9LH0 9LH0 ? 1 ? 1 
2 PDB 9LH0 9LH0 ? 2 ? 1 
# 
loop_
_struct_ref_seq.align_id 
_struct_ref_seq.ref_id 
_struct_ref_seq.pdbx_PDB_id_code 
_struct_ref_seq.pdbx_strand_id 
_struct_ref_seq.seq_align_beg 
_struct_ref_seq.pdbx_seq_align_beg_ins_code 
_struct_ref_seq.seq_align_end 
_struct_ref_seq.pdbx_seq_align_end_ins_code 
_struct_ref_seq.pdbx_db_accession 
_struct_ref_seq.db_align_beg 
_struct_ref_seq.pdbx_db_align_beg_ins_code 
_struct_ref_seq.db_align_end 
_struct_ref_seq.pdbx_db_align_end_ins_code 
_struct_ref_seq.pdbx_auth_seq_align_beg 
_struct_ref_seq.pdbx_auth_seq_align_end 
1 1 9LH0 A 1 ? 35 ? 9LH0 1  ? 35  ? 1  35  
2 2 9LH0 B 1 ? 74 ? 9LH0 56 ? 129 ? 56 129 
# 
_pdbx_struct_assembly.id                   1 
_pdbx_struct_assembly.details              author_and_software_defined_assembly 
_pdbx_struct_assembly.method_details       PISA 
_pdbx_struct_assembly.oligomeric_details   dimeric 
_pdbx_struct_assembly.oligomeric_count     2 
# 
loop_
_pdbx_struct_assembly_prop.biol_id 
_pdbx_struct_assembly_prop.type 
_pdbx_struct_assembly_prop.value 
_pdbx_struct_assembly_prop.details 
1 'ABSA (A^2)' 3040 ? 
1 MORE         -42  ? 
1 'SSA (A^2)'  6840 ? 
# 
_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,F,G,H,I,J,K,L 
# 
_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 
# 
loop_
_struct_conf.conf_type_id 
_struct_conf.id 
_struct_conf.pdbx_PDB_helix_id 
_struct_conf.beg_label_comp_id 
_struct_conf.beg_label_asym_id 
_struct_conf.beg_label_seq_id 
_struct_conf.pdbx_beg_PDB_ins_code 
_struct_conf.end_label_comp_id 
_struct_conf.end_label_asym_id 
_struct_conf.end_label_seq_id 
_struct_conf.pdbx_end_PDB_ins_code 
_struct_conf.beg_auth_comp_id 
_struct_conf.beg_auth_asym_id 
_struct_conf.beg_auth_seq_id 
_struct_conf.end_auth_comp_id 
_struct_conf.end_auth_asym_id 
_struct_conf.end_auth_seq_id 
_struct_conf.pdbx_PDB_helix_class 
_struct_conf.details 
_struct_conf.pdbx_PDB_helix_length 
HELX_P HELX_P1 AA1 LYS A 9  ? ALA A 17 ? LYS A 9  ALA A 17  1 ? 9  
HELX_P HELX_P2 AA2 LEU A 20 ? THR A 32 ? LEU A 20 THR A 32  1 ? 13 
HELX_P HELX_P3 AA3 PRO B 5  ? HIS B 16 ? PRO B 60 HIS B 71  1 ? 12 
HELX_P HELX_P4 AA4 ASN B 19 ? GLN B 38 ? ASN B 74 GLN B 93  1 ? 20 
HELX_P HELX_P5 AA5 ALA B 42 ? CYS B 60 ? ALA B 97 CYS B 115 1 ? 19 
# 
_struct_conf_type.id          HELX_P 
_struct_conf_type.criteria    ? 
_struct_conf_type.reference   ? 
# 
loop_
_struct_conn.id 
_struct_conn.conn_type_id 
_struct_conn.pdbx_leaving_atom_flag 
_struct_conn.pdbx_PDB_id 
_struct_conn.ptnr1_label_asym_id 
_struct_conn.ptnr1_label_comp_id 
_struct_conn.ptnr1_label_seq_id 
_struct_conn.ptnr1_label_atom_id 
_struct_conn.pdbx_ptnr1_label_alt_id 
_struct_conn.pdbx_ptnr1_PDB_ins_code 
_struct_conn.pdbx_ptnr1_standard_comp_id 
_struct_conn.ptnr1_symmetry 
_struct_conn.ptnr2_label_asym_id 
_struct_conn.ptnr2_label_comp_id 
_struct_conn.ptnr2_label_seq_id 
_struct_conn.ptnr2_label_atom_id 
_struct_conn.pdbx_ptnr2_label_alt_id 
_struct_conn.pdbx_ptnr2_PDB_ins_code 
_struct_conn.ptnr1_auth_asym_id 
_struct_conn.ptnr1_auth_comp_id 
_struct_conn.ptnr1_auth_seq_id 
_struct_conn.ptnr2_auth_asym_id 
_struct_conn.ptnr2_auth_comp_id 
_struct_conn.ptnr2_auth_seq_id 
_struct_conn.ptnr2_symmetry 
_struct_conn.pdbx_ptnr3_label_atom_id 
_struct_conn.pdbx_ptnr3_label_seq_id 
_struct_conn.pdbx_ptnr3_label_comp_id 
_struct_conn.pdbx_ptnr3_label_asym_id 
_struct_conn.pdbx_ptnr3_label_alt_id 
_struct_conn.pdbx_ptnr3_PDB_ins_code 
_struct_conn.details 
_struct_conn.pdbx_dist_value 
_struct_conn.pdbx_value_order 
_struct_conn.pdbx_role 
disulf1 disulf ? ? A CYS 10 SG ? ? ? 1_555 B CYS 22 SG ? ? A CYS 10 B CYS 77  1_555 ? ? ? ? ? ? ? 2.030 ? ? 
disulf2 disulf ? ? A CYS 23 SG ? ? ? 1_555 B CYS 11 SG ? ? A CYS 23 B CYS 66  1_555 ? ? ? ? ? ? ? 2.045 ? ? 
disulf3 disulf ? ? B CYS 12 SG ? ? ? 1_555 B CYS 60 SG ? ? B CYS 67 B CYS 115 1_555 ? ? ? ? ? ? ? 2.018 ? ? 
disulf4 disulf ? ? B CYS 24 SG ? ? ? 1_555 B CYS 68 SG ? ? B CYS 79 B CYS 123 1_555 ? ? ? ? ? ? ? 2.040 ? ? 
# 
_struct_conn_type.id          disulf 
_struct_conn_type.criteria    ? 
_struct_conn_type.reference   ? 
# 
loop_
_pdbx_modification_feature.ordinal 
_pdbx_modification_feature.label_comp_id 
_pdbx_modification_feature.label_asym_id 
_pdbx_modification_feature.label_seq_id 
_pdbx_modification_feature.label_alt_id 
_pdbx_modification_feature.modified_residue_label_comp_id 
_pdbx_modification_feature.modified_residue_label_asym_id 
_pdbx_modification_feature.modified_residue_label_seq_id 
_pdbx_modification_feature.modified_residue_label_alt_id 
_pdbx_modification_feature.auth_comp_id 
_pdbx_modification_feature.auth_asym_id 
_pdbx_modification_feature.auth_seq_id 
_pdbx_modification_feature.PDB_ins_code 
_pdbx_modification_feature.symmetry 
_pdbx_modification_feature.modified_residue_auth_comp_id 
_pdbx_modification_feature.modified_residue_auth_asym_id 
_pdbx_modification_feature.modified_residue_auth_seq_id 
_pdbx_modification_feature.modified_residue_PDB_ins_code 
_pdbx_modification_feature.modified_residue_symmetry 
_pdbx_modification_feature.comp_id_linking_atom 
_pdbx_modification_feature.modified_residue_id_linking_atom 
_pdbx_modification_feature.modified_residue_id 
_pdbx_modification_feature.ref_pcm_id 
_pdbx_modification_feature.ref_comp_id 
_pdbx_modification_feature.type 
_pdbx_modification_feature.category 
1 CYS A 10 ? CYS B 22 ? CYS A 10 ? 1_555 CYS B 77  ? 1_555 SG SG . . . None 'Disulfide bridge' 
2 CYS A 23 ? CYS B 11 ? CYS A 23 ? 1_555 CYS B 66  ? 1_555 SG SG . . . None 'Disulfide bridge' 
3 CYS B 12 ? CYS B 60 ? CYS B 67 ? 1_555 CYS B 115 ? 1_555 SG SG . . . None 'Disulfide bridge' 
4 CYS B 24 ? CYS B 68 ? CYS B 79 ? 1_555 CYS B 123 ? 1_555 SG SG . . . None 'Disulfide bridge' 
# 
_pdbx_entry_details.entry_id                   9LH0 
_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     N 
_pdbx_entry_details.has_protein_modification   Y 
# 
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 
ACY C    C  N N 1   
ACY O    O  N N 2   
ACY OXT  O  N N 3   
ACY CH3  C  N N 4   
ACY HXT  H  N N 5   
ACY H1   H  N N 6   
ACY H2   H  N N 7   
ACY H3   H  N N 8   
ALA N    N  N N 9   
ALA CA   C  N S 10  
ALA C    C  N N 11  
ALA O    O  N N 12  
ALA CB   C  N N 13  
ALA OXT  O  N N 14  
ALA H    H  N N 15  
ALA H2   H  N N 16  
ALA HA   H  N N 17  
ALA HB1  H  N N 18  
ALA HB2  H  N N 19  
ALA HB3  H  N N 20  
ALA HXT  H  N N 21  
ARG N    N  N N 22  
ARG CA   C  N S 23  
ARG C    C  N N 24  
ARG O    O  N N 25  
ARG CB   C  N N 26  
ARG CG   C  N N 27  
ARG CD   C  N N 28  
ARG NE   N  N N 29  
ARG CZ   C  N N 30  
ARG NH1  N  N N 31  
ARG NH2  N  N N 32  
ARG OXT  O  N N 33  
ARG H    H  N N 34  
ARG H2   H  N N 35  
ARG HA   H  N N 36  
ARG HB2  H  N N 37  
ARG HB3  H  N N 38  
ARG HG2  H  N N 39  
ARG HG3  H  N N 40  
ARG HD2  H  N N 41  
ARG HD3  H  N N 42  
ARG HE   H  N N 43  
ARG HH11 H  N N 44  
ARG HH12 H  N N 45  
ARG HH21 H  N N 46  
ARG HH22 H  N N 47  
ARG HXT  H  N N 48  
ASN N    N  N N 49  
ASN CA   C  N S 50  
ASN C    C  N N 51  
ASN O    O  N N 52  
ASN CB   C  N N 53  
ASN CG   C  N N 54  
ASN OD1  O  N N 55  
ASN ND2  N  N N 56  
ASN OXT  O  N N 57  
ASN H    H  N N 58  
ASN H2   H  N N 59  
ASN HA   H  N N 60  
ASN HB2  H  N N 61  
ASN HB3  H  N N 62  
ASN HD21 H  N N 63  
ASN HD22 H  N N 64  
ASN HXT  H  N N 65  
CYS N    N  N N 66  
CYS CA   C  N R 67  
CYS C    C  N N 68  
CYS O    O  N N 69  
CYS CB   C  N N 70  
CYS SG   S  N N 71  
CYS OXT  O  N N 72  
CYS H    H  N N 73  
CYS H2   H  N N 74  
CYS HA   H  N N 75  
CYS HB2  H  N N 76  
CYS HB3  H  N N 77  
CYS HG   H  N N 78  
CYS HXT  H  N N 79  
GLN N    N  N N 80  
GLN CA   C  N S 81  
GLN C    C  N N 82  
GLN O    O  N N 83  
GLN CB   C  N N 84  
GLN CG   C  N N 85  
GLN CD   C  N N 86  
GLN OE1  O  N N 87  
GLN NE2  N  N N 88  
GLN OXT  O  N N 89  
GLN H    H  N N 90  
GLN H2   H  N N 91  
GLN HA   H  N N 92  
GLN HB2  H  N N 93  
GLN HB3  H  N N 94  
GLN HG2  H  N N 95  
GLN HG3  H  N N 96  
GLN HE21 H  N N 97  
GLN HE22 H  N N 98  
GLN HXT  H  N N 99  
GLU N    N  N N 100 
GLU CA   C  N S 101 
GLU C    C  N N 102 
GLU O    O  N N 103 
GLU CB   C  N N 104 
GLU CG   C  N N 105 
GLU CD   C  N N 106 
GLU OE1  O  N N 107 
GLU OE2  O  N N 108 
GLU OXT  O  N N 109 
GLU H    H  N N 110 
GLU H2   H  N N 111 
GLU HA   H  N N 112 
GLU HB2  H  N N 113 
GLU HB3  H  N N 114 
GLU HG2  H  N N 115 
GLU HG3  H  N N 116 
GLU HE2  H  N N 117 
GLU HXT  H  N N 118 
GLY N    N  N N 119 
GLY CA   C  N N 120 
GLY C    C  N N 121 
GLY O    O  N N 122 
GLY OXT  O  N N 123 
GLY H    H  N N 124 
GLY H2   H  N N 125 
GLY HA2  H  N N 126 
GLY HA3  H  N N 127 
GLY HXT  H  N N 128 
HIS N    N  N N 129 
HIS CA   C  N S 130 
HIS C    C  N N 131 
HIS O    O  N N 132 
HIS CB   C  N N 133 
HIS CG   C  Y N 134 
HIS ND1  N  Y N 135 
HIS CD2  C  Y N 136 
HIS CE1  C  Y N 137 
HIS NE2  N  Y N 138 
HIS OXT  O  N N 139 
HIS H    H  N N 140 
HIS H2   H  N N 141 
HIS HA   H  N N 142 
HIS HB2  H  N N 143 
HIS HB3  H  N N 144 
HIS HD1  H  N N 145 
HIS HD2  H  N N 146 
HIS HE1  H  N N 147 
HIS HE2  H  N N 148 
HIS HXT  H  N N 149 
HOH O    O  N N 150 
HOH H1   H  N N 151 
HOH H2   H  N N 152 
ILE N    N  N N 153 
ILE CA   C  N S 154 
ILE C    C  N N 155 
ILE O    O  N N 156 
ILE CB   C  N S 157 
ILE CG1  C  N N 158 
ILE CG2  C  N N 159 
ILE CD1  C  N N 160 
ILE OXT  O  N N 161 
ILE H    H  N N 162 
ILE H2   H  N N 163 
ILE HA   H  N N 164 
ILE HB   H  N N 165 
ILE HG12 H  N N 166 
ILE HG13 H  N N 167 
ILE HG21 H  N N 168 
ILE HG22 H  N N 169 
ILE HG23 H  N N 170 
ILE HD11 H  N N 171 
ILE HD12 H  N N 172 
ILE HD13 H  N N 173 
ILE HXT  H  N N 174 
LEU N    N  N N 175 
LEU CA   C  N S 176 
LEU C    C  N N 177 
LEU O    O  N N 178 
LEU CB   C  N N 179 
LEU CG   C  N N 180 
LEU CD1  C  N N 181 
LEU CD2  C  N N 182 
LEU OXT  O  N N 183 
LEU H    H  N N 184 
LEU H2   H  N N 185 
LEU HA   H  N N 186 
LEU HB2  H  N N 187 
LEU HB3  H  N N 188 
LEU HG   H  N N 189 
LEU HD11 H  N N 190 
LEU HD12 H  N N 191 
LEU HD13 H  N N 192 
LEU HD21 H  N N 193 
LEU HD22 H  N N 194 
LEU HD23 H  N N 195 
LEU HXT  H  N N 196 
LI  LI   LI N N 197 
LYS N    N  N N 198 
LYS CA   C  N S 199 
LYS C    C  N N 200 
LYS O    O  N N 201 
LYS CB   C  N N 202 
LYS CG   C  N N 203 
LYS CD   C  N N 204 
LYS CE   C  N N 205 
LYS NZ   N  N N 206 
LYS OXT  O  N N 207 
LYS H    H  N N 208 
LYS H2   H  N N 209 
LYS HA   H  N N 210 
LYS HB2  H  N N 211 
LYS HB3  H  N N 212 
LYS HG2  H  N N 213 
LYS HG3  H  N N 214 
LYS HD2  H  N N 215 
LYS HD3  H  N N 216 
LYS HE2  H  N N 217 
LYS HE3  H  N N 218 
LYS HZ1  H  N N 219 
LYS HZ2  H  N N 220 
LYS HZ3  H  N N 221 
LYS HXT  H  N N 222 
MET N    N  N N 223 
MET CA   C  N S 224 
MET C    C  N N 225 
MET O    O  N N 226 
MET CB   C  N N 227 
MET CG   C  N N 228 
MET SD   S  N N 229 
MET CE   C  N N 230 
MET OXT  O  N N 231 
MET H    H  N N 232 
MET H2   H  N N 233 
MET HA   H  N N 234 
MET HB2  H  N N 235 
MET HB3  H  N N 236 
MET HG2  H  N N 237 
MET HG3  H  N N 238 
MET HE1  H  N N 239 
MET HE2  H  N N 240 
MET HE3  H  N N 241 
MET HXT  H  N N 242 
NO3 N    N  N N 243 
NO3 O1   O  N N 244 
NO3 O2   O  N N 245 
NO3 O3   O  N N 246 
PHE N    N  N N 247 
PHE CA   C  N S 248 
PHE C    C  N N 249 
PHE O    O  N N 250 
PHE CB   C  N N 251 
PHE CG   C  Y N 252 
PHE CD1  C  Y N 253 
PHE CD2  C  Y N 254 
PHE CE1  C  Y N 255 
PHE CE2  C  Y N 256 
PHE CZ   C  Y N 257 
PHE OXT  O  N N 258 
PHE H    H  N N 259 
PHE H2   H  N N 260 
PHE HA   H  N N 261 
PHE HB2  H  N N 262 
PHE HB3  H  N N 263 
PHE HD1  H  N N 264 
PHE HD2  H  N N 265 
PHE HE1  H  N N 266 
PHE HE2  H  N N 267 
PHE HZ   H  N N 268 
PHE HXT  H  N N 269 
PRO N    N  N N 270 
PRO CA   C  N S 271 
PRO C    C  N N 272 
PRO O    O  N N 273 
PRO CB   C  N N 274 
PRO CG   C  N N 275 
PRO CD   C  N N 276 
PRO OXT  O  N N 277 
PRO H    H  N N 278 
PRO HA   H  N N 279 
PRO HB2  H  N N 280 
PRO HB3  H  N N 281 
PRO HG2  H  N N 282 
PRO HG3  H  N N 283 
PRO HD2  H  N N 284 
PRO HD3  H  N N 285 
PRO HXT  H  N N 286 
SER N    N  N N 287 
SER CA   C  N S 288 
SER C    C  N N 289 
SER O    O  N N 290 
SER CB   C  N N 291 
SER OG   O  N N 292 
SER OXT  O  N N 293 
SER H    H  N N 294 
SER H2   H  N N 295 
SER HA   H  N N 296 
SER HB2  H  N N 297 
SER HB3  H  N N 298 
SER HG   H  N N 299 
SER HXT  H  N N 300 
SO4 S    S  N N 301 
SO4 O1   O  N N 302 
SO4 O2   O  N N 303 
SO4 O3   O  N N 304 
SO4 O4   O  N N 305 
THR N    N  N N 306 
THR CA   C  N S 307 
THR C    C  N N 308 
THR O    O  N N 309 
THR CB   C  N R 310 
THR OG1  O  N N 311 
THR CG2  C  N N 312 
THR OXT  O  N N 313 
THR H    H  N N 314 
THR H2   H  N N 315 
THR HA   H  N N 316 
THR HB   H  N N 317 
THR HG1  H  N N 318 
THR HG21 H  N N 319 
THR HG22 H  N N 320 
THR HG23 H  N N 321 
THR HXT  H  N N 322 
TRP N    N  N N 323 
TRP CA   C  N S 324 
TRP C    C  N N 325 
TRP O    O  N N 326 
TRP CB   C  N N 327 
TRP CG   C  Y N 328 
TRP CD1  C  Y N 329 
TRP CD2  C  Y N 330 
TRP NE1  N  Y N 331 
TRP CE2  C  Y N 332 
TRP CE3  C  Y N 333 
TRP CZ2  C  Y N 334 
TRP CZ3  C  Y N 335 
TRP CH2  C  Y N 336 
TRP OXT  O  N N 337 
TRP H    H  N N 338 
TRP H2   H  N N 339 
TRP HA   H  N N 340 
TRP HB2  H  N N 341 
TRP HB3  H  N N 342 
TRP HD1  H  N N 343 
TRP HE1  H  N N 344 
TRP HE3  H  N N 345 
TRP HZ2  H  N N 346 
TRP HZ3  H  N N 347 
TRP HH2  H  N N 348 
TRP HXT  H  N N 349 
VAL N    N  N N 350 
VAL CA   C  N S 351 
VAL C    C  N N 352 
VAL O    O  N N 353 
VAL CB   C  N N 354 
VAL CG1  C  N N 355 
VAL CG2  C  N N 356 
VAL OXT  O  N N 357 
VAL H    H  N N 358 
VAL H2   H  N N 359 
VAL HA   H  N N 360 
VAL HB   H  N N 361 
VAL HG11 H  N N 362 
VAL HG12 H  N N 363 
VAL HG13 H  N N 364 
VAL HG21 H  N N 365 
VAL HG22 H  N N 366 
VAL HG23 H  N N 367 
VAL HXT  H  N N 368 
# 
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 
ACY C   O    doub N N 1   
ACY C   OXT  sing N N 2   
ACY C   CH3  sing N N 3   
ACY OXT HXT  sing N N 4   
ACY CH3 H1   sing N N 5   
ACY CH3 H2   sing N N 6   
ACY CH3 H3   sing N N 7   
ALA N   CA   sing N N 8   
ALA N   H    sing N N 9   
ALA N   H2   sing N N 10  
ALA CA  C    sing N N 11  
ALA CA  CB   sing N N 12  
ALA CA  HA   sing N N 13  
ALA C   O    doub N N 14  
ALA C   OXT  sing N N 15  
ALA CB  HB1  sing N N 16  
ALA CB  HB2  sing N N 17  
ALA CB  HB3  sing N N 18  
ALA OXT HXT  sing N N 19  
ARG N   CA   sing N N 20  
ARG N   H    sing N N 21  
ARG N   H2   sing N N 22  
ARG CA  C    sing N N 23  
ARG CA  CB   sing N N 24  
ARG CA  HA   sing N N 25  
ARG C   O    doub N N 26  
ARG C   OXT  sing N N 27  
ARG CB  CG   sing N N 28  
ARG CB  HB2  sing N N 29  
ARG CB  HB3  sing N N 30  
ARG CG  CD   sing N N 31  
ARG CG  HG2  sing N N 32  
ARG CG  HG3  sing N N 33  
ARG CD  NE   sing N N 34  
ARG CD  HD2  sing N N 35  
ARG CD  HD3  sing N N 36  
ARG NE  CZ   sing N N 37  
ARG NE  HE   sing N N 38  
ARG CZ  NH1  sing N N 39  
ARG CZ  NH2  doub N N 40  
ARG NH1 HH11 sing N N 41  
ARG NH1 HH12 sing N N 42  
ARG NH2 HH21 sing N N 43  
ARG NH2 HH22 sing N N 44  
ARG OXT HXT  sing N N 45  
ASN N   CA   sing N N 46  
ASN N   H    sing N N 47  
ASN N   H2   sing N N 48  
ASN CA  C    sing N N 49  
ASN CA  CB   sing N N 50  
ASN CA  HA   sing N N 51  
ASN C   O    doub N N 52  
ASN C   OXT  sing N N 53  
ASN CB  CG   sing N N 54  
ASN CB  HB2  sing N N 55  
ASN CB  HB3  sing N N 56  
ASN CG  OD1  doub N N 57  
ASN CG  ND2  sing N N 58  
ASN ND2 HD21 sing N N 59  
ASN ND2 HD22 sing N N 60  
ASN OXT HXT  sing N N 61  
CYS N   CA   sing N N 62  
CYS N   H    sing N N 63  
CYS N   H2   sing N N 64  
CYS CA  C    sing N N 65  
CYS CA  CB   sing N N 66  
CYS CA  HA   sing N N 67  
CYS C   O    doub N N 68  
CYS C   OXT  sing N N 69  
CYS CB  SG   sing N N 70  
CYS CB  HB2  sing N N 71  
CYS CB  HB3  sing N N 72  
CYS SG  HG   sing N N 73  
CYS OXT HXT  sing N N 74  
GLN N   CA   sing N N 75  
GLN N   H    sing N N 76  
GLN N   H2   sing N N 77  
GLN CA  C    sing N N 78  
GLN CA  CB   sing N N 79  
GLN CA  HA   sing N N 80  
GLN C   O    doub N N 81  
GLN C   OXT  sing N N 82  
GLN CB  CG   sing N N 83  
GLN CB  HB2  sing N N 84  
GLN CB  HB3  sing N N 85  
GLN CG  CD   sing N N 86  
GLN CG  HG2  sing N N 87  
GLN CG  HG3  sing N N 88  
GLN CD  OE1  doub N N 89  
GLN CD  NE2  sing N N 90  
GLN NE2 HE21 sing N N 91  
GLN NE2 HE22 sing N N 92  
GLN OXT HXT  sing N N 93  
GLU N   CA   sing N N 94  
GLU N   H    sing N N 95  
GLU N   H2   sing N N 96  
GLU CA  C    sing N N 97  
GLU CA  CB   sing N N 98  
GLU CA  HA   sing N N 99  
GLU C   O    doub N N 100 
GLU C   OXT  sing N N 101 
GLU CB  CG   sing N N 102 
GLU CB  HB2  sing N N 103 
GLU CB  HB3  sing N N 104 
GLU CG  CD   sing N N 105 
GLU CG  HG2  sing N N 106 
GLU CG  HG3  sing N N 107 
GLU CD  OE1  doub N N 108 
GLU CD  OE2  sing N N 109 
GLU OE2 HE2  sing N N 110 
GLU OXT HXT  sing N N 111 
GLY N   CA   sing N N 112 
GLY N   H    sing N N 113 
GLY N   H2   sing N N 114 
GLY CA  C    sing N N 115 
GLY CA  HA2  sing N N 116 
GLY CA  HA3  sing N N 117 
GLY C   O    doub N N 118 
GLY C   OXT  sing N N 119 
GLY OXT HXT  sing N N 120 
HIS N   CA   sing N N 121 
HIS N   H    sing N N 122 
HIS N   H2   sing N N 123 
HIS CA  C    sing N N 124 
HIS CA  CB   sing N N 125 
HIS CA  HA   sing N N 126 
HIS C   O    doub N N 127 
HIS C   OXT  sing N N 128 
HIS CB  CG   sing N N 129 
HIS CB  HB2  sing N N 130 
HIS CB  HB3  sing N N 131 
HIS CG  ND1  sing Y N 132 
HIS CG  CD2  doub Y N 133 
HIS ND1 CE1  doub Y N 134 
HIS ND1 HD1  sing N N 135 
HIS CD2 NE2  sing Y N 136 
HIS CD2 HD2  sing N N 137 
HIS CE1 NE2  sing Y N 138 
HIS CE1 HE1  sing N N 139 
HIS NE2 HE2  sing N N 140 
HIS OXT HXT  sing N N 141 
HOH O   H1   sing N N 142 
HOH O   H2   sing N N 143 
ILE N   CA   sing N N 144 
ILE N   H    sing N N 145 
ILE N   H2   sing N N 146 
ILE CA  C    sing N N 147 
ILE CA  CB   sing N N 148 
ILE CA  HA   sing N N 149 
ILE C   O    doub N N 150 
ILE C   OXT  sing N N 151 
ILE CB  CG1  sing N N 152 
ILE CB  CG2  sing N N 153 
ILE CB  HB   sing N N 154 
ILE CG1 CD1  sing N N 155 
ILE CG1 HG12 sing N N 156 
ILE CG1 HG13 sing N N 157 
ILE CG2 HG21 sing N N 158 
ILE CG2 HG22 sing N N 159 
ILE CG2 HG23 sing N N 160 
ILE CD1 HD11 sing N N 161 
ILE CD1 HD12 sing N N 162 
ILE CD1 HD13 sing N N 163 
ILE OXT HXT  sing N N 164 
LEU N   CA   sing N N 165 
LEU N   H    sing N N 166 
LEU N   H2   sing N N 167 
LEU CA  C    sing N N 168 
LEU CA  CB   sing N N 169 
LEU CA  HA   sing N N 170 
LEU C   O    doub N N 171 
LEU C   OXT  sing N N 172 
LEU CB  CG   sing N N 173 
LEU CB  HB2  sing N N 174 
LEU CB  HB3  sing N N 175 
LEU CG  CD1  sing N N 176 
LEU CG  CD2  sing N N 177 
LEU CG  HG   sing N N 178 
LEU CD1 HD11 sing N N 179 
LEU CD1 HD12 sing N N 180 
LEU CD1 HD13 sing N N 181 
LEU CD2 HD21 sing N N 182 
LEU CD2 HD22 sing N N 183 
LEU CD2 HD23 sing N N 184 
LEU OXT HXT  sing N N 185 
LYS N   CA   sing N N 186 
LYS N   H    sing N N 187 
LYS N   H2   sing N N 188 
LYS CA  C    sing N N 189 
LYS CA  CB   sing N N 190 
LYS CA  HA   sing N N 191 
LYS C   O    doub N N 192 
LYS C   OXT  sing N N 193 
LYS CB  CG   sing N N 194 
LYS CB  HB2  sing N N 195 
LYS CB  HB3  sing N N 196 
LYS CG  CD   sing N N 197 
LYS CG  HG2  sing N N 198 
LYS CG  HG3  sing N N 199 
LYS CD  CE   sing N N 200 
LYS CD  HD2  sing N N 201 
LYS CD  HD3  sing N N 202 
LYS CE  NZ   sing N N 203 
LYS CE  HE2  sing N N 204 
LYS CE  HE3  sing N N 205 
LYS NZ  HZ1  sing N N 206 
LYS NZ  HZ2  sing N N 207 
LYS NZ  HZ3  sing N N 208 
LYS OXT HXT  sing N N 209 
MET N   CA   sing N N 210 
MET N   H    sing N N 211 
MET N   H2   sing N N 212 
MET CA  C    sing N N 213 
MET CA  CB   sing N N 214 
MET CA  HA   sing N N 215 
MET C   O    doub N N 216 
MET C   OXT  sing N N 217 
MET CB  CG   sing N N 218 
MET CB  HB2  sing N N 219 
MET CB  HB3  sing N N 220 
MET CG  SD   sing N N 221 
MET CG  HG2  sing N N 222 
MET CG  HG3  sing N N 223 
MET SD  CE   sing N N 224 
MET CE  HE1  sing N N 225 
MET CE  HE2  sing N N 226 
MET CE  HE3  sing N N 227 
MET OXT HXT  sing N N 228 
NO3 N   O1   doub N N 229 
NO3 N   O2   sing N N 230 
NO3 N   O3   sing N N 231 
PHE N   CA   sing N N 232 
PHE N   H    sing N N 233 
PHE N   H2   sing N N 234 
PHE CA  C    sing N N 235 
PHE CA  CB   sing N N 236 
PHE CA  HA   sing N N 237 
PHE C   O    doub N N 238 
PHE C   OXT  sing N N 239 
PHE CB  CG   sing N N 240 
PHE CB  HB2  sing N N 241 
PHE CB  HB3  sing N N 242 
PHE CG  CD1  doub Y N 243 
PHE CG  CD2  sing Y N 244 
PHE CD1 CE1  sing Y N 245 
PHE CD1 HD1  sing N N 246 
PHE CD2 CE2  doub Y N 247 
PHE CD2 HD2  sing N N 248 
PHE CE1 CZ   doub Y N 249 
PHE CE1 HE1  sing N N 250 
PHE CE2 CZ   sing Y N 251 
PHE CE2 HE2  sing N N 252 
PHE CZ  HZ   sing N N 253 
PHE OXT HXT  sing N N 254 
PRO N   CA   sing N N 255 
PRO N   CD   sing N N 256 
PRO N   H    sing N N 257 
PRO CA  C    sing N N 258 
PRO CA  CB   sing N N 259 
PRO CA  HA   sing N N 260 
PRO C   O    doub N N 261 
PRO C   OXT  sing N N 262 
PRO CB  CG   sing N N 263 
PRO CB  HB2  sing N N 264 
PRO CB  HB3  sing N N 265 
PRO CG  CD   sing N N 266 
PRO CG  HG2  sing N N 267 
PRO CG  HG3  sing N N 268 
PRO CD  HD2  sing N N 269 
PRO CD  HD3  sing N N 270 
PRO OXT HXT  sing N N 271 
SER N   CA   sing N N 272 
SER N   H    sing N N 273 
SER N   H2   sing N N 274 
SER CA  C    sing N N 275 
SER CA  CB   sing N N 276 
SER CA  HA   sing N N 277 
SER C   O    doub N N 278 
SER C   OXT  sing N N 279 
SER CB  OG   sing N N 280 
SER CB  HB2  sing N N 281 
SER CB  HB3  sing N N 282 
SER OG  HG   sing N N 283 
SER OXT HXT  sing N N 284 
SO4 S   O1   doub N N 285 
SO4 S   O2   doub N N 286 
SO4 S   O3   sing N N 287 
SO4 S   O4   sing N N 288 
THR N   CA   sing N N 289 
THR N   H    sing N N 290 
THR N   H2   sing N N 291 
THR CA  C    sing N N 292 
THR CA  CB   sing N N 293 
THR CA  HA   sing N N 294 
THR C   O    doub N N 295 
THR C   OXT  sing N N 296 
THR CB  OG1  sing N N 297 
THR CB  CG2  sing N N 298 
THR CB  HB   sing N N 299 
THR OG1 HG1  sing N N 300 
THR CG2 HG21 sing N N 301 
THR CG2 HG22 sing N N 302 
THR CG2 HG23 sing N N 303 
THR OXT HXT  sing N N 304 
TRP N   CA   sing N N 305 
TRP N   H    sing N N 306 
TRP N   H2   sing N N 307 
TRP CA  C    sing N N 308 
TRP CA  CB   sing N N 309 
TRP CA  HA   sing N N 310 
TRP C   O    doub N N 311 
TRP C   OXT  sing N N 312 
TRP CB  CG   sing N N 313 
TRP CB  HB2  sing N N 314 
TRP CB  HB3  sing N N 315 
TRP CG  CD1  doub Y N 316 
TRP CG  CD2  sing Y N 317 
TRP CD1 NE1  sing Y N 318 
TRP CD1 HD1  sing N N 319 
TRP CD2 CE2  doub Y N 320 
TRP CD2 CE3  sing Y N 321 
TRP NE1 CE2  sing Y N 322 
TRP NE1 HE1  sing N N 323 
TRP CE2 CZ2  sing Y N 324 
TRP CE3 CZ3  doub Y N 325 
TRP CE3 HE3  sing N N 326 
TRP CZ2 CH2  doub Y N 327 
TRP CZ2 HZ2  sing N N 328 
TRP CZ3 CH2  sing Y N 329 
TRP CZ3 HZ3  sing N N 330 
TRP CH2 HH2  sing N N 331 
TRP OXT HXT  sing N N 332 
VAL N   CA   sing N N 333 
VAL N   H    sing N N 334 
VAL N   H2   sing N N 335 
VAL CA  C    sing N N 336 
VAL CA  CB   sing N N 337 
VAL CA  HA   sing N N 338 
VAL C   O    doub N N 339 
VAL C   OXT  sing N N 340 
VAL CB  CG1  sing N N 341 
VAL CB  CG2  sing N N 342 
VAL CB  HB   sing N N 343 
VAL CG1 HG11 sing N N 344 
VAL CG1 HG12 sing N N 345 
VAL CG1 HG13 sing N N 346 
VAL CG2 HG21 sing N N 347 
VAL CG2 HG22 sing N N 348 
VAL CG2 HG23 sing N N 349 
VAL OXT HXT  sing N N 350 
# 
_pdbx_audit_support.funding_organization   'Other government' 
_pdbx_audit_support.country                Pakistan 
_pdbx_audit_support.grant_number           IRSIP 
_pdbx_audit_support.ordinal                1 
# 
_pdbx_initial_refinement_model.id               1 
_pdbx_initial_refinement_model.entity_id_list   ? 
_pdbx_initial_refinement_model.type             'experimental model' 
_pdbx_initial_refinement_model.source_name      PDB 
_pdbx_initial_refinement_model.accession_code   9GVH 
_pdbx_initial_refinement_model.details          ? 
# 
_atom_sites.entry_id                    9LH0 
_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]   0.022050 
_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]   0.013702 
_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]   0.031875 
_atom_sites.fract_transf_vector[1]      0.00000 
_atom_sites.fract_transf_vector[2]      0.00000 
_atom_sites.fract_transf_vector[3]      0.00000 
_atom_sites.solution_primary            ? 
_atom_sites.solution_secondary          ? 
_atom_sites.solution_hydrogens          ? 
_atom_sites.special_details             ? 
# 
loop_
_atom_type.symbol 
C  
LI 
N  
O  
S  
# 
loop_
_atom_site.group_PDB 
_atom_site.id 
_atom_site.type_symbol 
_atom_site.label_atom_id 
_atom_site.label_alt_id 
_atom_site.label_comp_id 
_atom_site.label_asym_id 
_atom_site.label_entity_id 
_atom_site.label_seq_id 
_atom_site.pdbx_PDB_ins_code 
_atom_site.Cartn_x 
_atom_site.Cartn_y 
_atom_site.Cartn_z 
_atom_site.occupancy 
_atom_site.B_iso_or_equiv 
_atom_site.pdbx_formal_charge 
_atom_site.auth_seq_id 
_atom_site.auth_comp_id 
_atom_site.auth_asym_id 
_atom_site.auth_atom_id 
_atom_site.pdbx_PDB_model_num 
ATOM   1   N  N   . ALA A 1 1  ? 30.675 21.839 -18.263 1.00 26.71 ?  1   ALA A N   1 
ATOM   2   C  CA  . ALA A 1 1  ? 30.902 20.410 -18.082 1.00 25.38 ?  1   ALA A CA  1 
ATOM   3   C  C   . ALA A 1 1  ? 31.939 19.895 -19.078 1.00 24.83 ?  1   ALA A C   1 
ATOM   4   O  O   . ALA A 1 1  ? 31.848 20.158 -20.278 1.00 26.08 ?  1   ALA A O   1 
ATOM   5   C  CB  . ALA A 1 1  ? 29.595 19.644 -18.225 1.00 24.04 ?  1   ALA A CB  1 
ATOM   6   N  N   . GLY A 1 2  ? 32.925 19.159 -18.576 1.00 25.87 ?  2   GLY A N   1 
ATOM   7   C  CA  . GLY A 1 2  ? 33.988 18.649 -19.408 1.00 24.88 ?  2   GLY A CA  1 
ATOM   8   C  C   . GLY A 1 2  ? 34.607 17.385 -18.850 1.00 19.80 ?  2   GLY A C   1 
ATOM   9   O  O   . GLY A 1 2  ? 34.332 16.979 -17.714 1.00 19.53 ?  2   GLY A O   1 
ATOM   10  N  N   . PRO A 1 3  ? 35.473 16.744 -19.640 1.00 20.48 ?  3   PRO A N   1 
ATOM   11  C  CA  . PRO A 1 3  ? 36.075 15.475 -19.196 1.00 17.71 ?  3   PRO A CA  1 
ATOM   12  C  C   . PRO A 1 3  ? 36.922 15.605 -17.947 1.00 16.73 ?  3   PRO A C   1 
ATOM   13  O  O   . PRO A 1 3  ? 37.139 14.605 -17.253 1.00 19.09 ?  3   PRO A O   1 
ATOM   14  C  CB  . PRO A 1 3  ? 36.914 15.037 -20.404 1.00 22.33 ?  3   PRO A CB  1 
ATOM   15  C  CG  . PRO A 1 3  ? 37.202 16.306 -21.141 1.00 22.75 ?  3   PRO A CG  1 
ATOM   16  C  CD  . PRO A 1 3  ? 35.988 17.174 -20.951 1.00 23.16 ?  3   PRO A CD  1 
ATOM   17  N  N   . PHE A 1 4  ? 37.410 16.805 -17.634 1.00 15.15 ?  4   PHE A N   1 
ATOM   18  C  CA  . PHE A 1 4  ? 38.262 17.016 -16.472 1.00 15.04 ?  4   PHE A CA  1 
ATOM   19  C  C   . PHE A 1 4  ? 37.609 17.923 -15.436 1.00 13.94 ?  4   PHE A C   1 
ATOM   20  O  O   . PHE A 1 4  ? 38.300 18.491 -14.590 1.00 13.75 ?  4   PHE A O   1 
ATOM   21  C  CB  . PHE A 1 4  ? 39.641 17.523 -16.908 1.00 16.38 ?  4   PHE A CB  1 
ATOM   22  C  CG  . PHE A 1 4  ? 40.331 16.602 -17.880 1.00 18.67 ?  4   PHE A CG  1 
ATOM   23  C  CD1 . PHE A 1 4  ? 41.002 15.480 -17.426 1.00 20.69 ?  4   PHE A CD1 1 
ATOM   24  C  CD2 . PHE A 1 4  ? 40.273 16.833 -19.247 1.00 18.53 ?  4   PHE A CD2 1 
ATOM   25  C  CE1 . PHE A 1 4  ? 41.627 14.619 -18.315 1.00 22.42 ?  4   PHE A CE1 1 
ATOM   26  C  CE2 . PHE A 1 4  ? 40.896 15.977 -20.137 1.00 22.38 ?  4   PHE A CE2 1 
ATOM   27  C  CZ  . PHE A 1 4  ? 41.572 14.869 -19.669 1.00 22.95 ?  4   PHE A CZ  1 
ATOM   28  N  N   . GLY A 1 5  ? 36.279 18.059 -15.481 1.00 12.75 ?  5   GLY A N   1 
ATOM   29  C  CA  . GLY A 1 5  ? 35.562 18.797 -14.480 1.00 12.67 ?  5   GLY A CA  1 
ATOM   30  C  C   . GLY A 1 5  ? 35.512 18.048 -13.158 1.00 12.05 ?  5   GLY A C   1 
ATOM   31  O  O   . GLY A 1 5  ? 36.027 16.931 -13.026 1.00 13.02 ?  5   GLY A O   1 
ATOM   32  N  N   . PRO A 1 6  ? 34.874 18.662 -12.158 1.00 11.23 ?  6   PRO A N   1 
ATOM   33  C  CA  . PRO A 1 6  ? 34.801 18.004 -10.843 1.00 11.57 ?  6   PRO A CA  1 
ATOM   34  C  C   . PRO A 1 6  ? 34.118 16.648 -10.885 1.00 12.30 ?  6   PRO A C   1 
ATOM   35  O  O   . PRO A 1 6  ? 34.523 15.740 -10.146 1.00 13.78 ?  6   PRO A O   1 
ATOM   36  C  CB  . PRO A 1 6  ? 34.080 19.035 -9.968  1.00 12.53 ?  6   PRO A CB  1 
ATOM   37  C  CG  . PRO A 1 6  ? 33.405 19.967 -10.924 1.00 12.37 ?  6   PRO A CG  1 
ATOM   38  C  CD  . PRO A 1 6  ? 34.281 20.007 -12.139 1.00 11.58 ?  6   PRO A CD  1 
ATOM   39  N  N   . ARG A 1 7  ? 33.098 16.488 -11.725 1.00 11.63 ?  7   ARG A N   1 
ATOM   40  C  CA  . ARG A 1 7  ? 32.452 15.201 -11.963 1.00 11.82 ?  7   ARG A CA  1 
ATOM   41  C  C   . ARG A 1 7  ? 32.069 14.454 -10.683 1.00 11.96 ?  7   ARG A C   1 
ATOM   42  O  O   . ARG A 1 7  ? 32.580 13.359 -10.417 1.00 13.38 ?  7   ARG A O   1 
ATOM   43  C  CB  . ARG A 1 7  ? 33.284 14.323 -12.886 1.00 13.66 ?  7   ARG A CB  1 
ATOM   44  C  CG  . ARG A 1 7  ? 33.482 14.957 -14.245 1.00 13.66 ?  7   ARG A CG  1 
ATOM   45  C  CD  . ARG A 1 7  ? 34.171 14.028 -15.211 1.00 19.79 ?  7   ARG A CD  1 
ATOM   46  N  NE  . ARG A 1 7  ? 33.623 14.232 -16.543 1.00 82.88 ?  7   ARG A NE  1 
ATOM   47  C  CZ  . ARG A 1 7  ? 33.468 13.278 -17.448 1.00 50.33 ?  7   ARG A CZ  1 
ATOM   48  N  NH1 . ARG A 1 7  ? 33.861 12.036 -17.219 1.00 30.92 ?  7   ARG A NH1 1 
ATOM   49  N  NH2 . ARG A 1 7  ? 32.888 13.576 -18.606 1.00 19.82 ?  7   ARG A NH2 1 
ATOM   50  N  N   . PRO A 1 8  ? 31.171 15.015 -9.877  1.00 12.25 ?  8   PRO A N   1 
ATOM   51  C  CA  . PRO A 1 8  ? 30.747 14.335 -8.646  1.00 12.33 ?  8   PRO A CA  1 
ATOM   52  C  C   . PRO A 1 8  ? 30.190 12.953 -8.939  1.00 11.29 ?  8   PRO A C   1 
ATOM   53  O  O   . PRO A 1 8  ? 29.416 12.770 -9.876  1.00 11.83 ?  8   PRO A O   1 
ATOM   54  C  CB  . PRO A 1 8  ? 29.643 15.249 -8.100  1.00 13.20 ?  8   PRO A CB  1 
ATOM   55  C  CG  . PRO A 1 8  ? 29.871 16.572 -8.731  1.00 13.38 ?  8   PRO A CG  1 
ATOM   56  C  CD  . PRO A 1 8  ? 30.456 16.285 -10.080 1.00 12.37 ?  8   PRO A CD  1 
ATOM   57  N  N   . LYS A 1 9  ? 30.548 11.986 -8.096  1.00 11.58 ?  9   LYS A N   1 
ATOM   58  C  CA  . LYS A 1 9  ? 30.029 10.620 -8.165  1.00 13.01 ?  9   LYS A CA  1 
ATOM   59  C  C   . LYS A 1 9  ? 29.283 10.390 -6.855  1.00 12.76 ?  9   LYS A C   1 
ATOM   60  O  O   . LYS A 1 9  ? 29.880 10.016 -5.842  1.00 13.12 ?  9   LYS A O   1 
ATOM   61  C  CB  . LYS A 1 9  ? 31.155 9.603  -8.349  1.00 15.31 ?  9   LYS A CB  1 
ATOM   62  C  CG  . LYS A 1 9  ? 32.077 9.877  -9.524  1.00 16.70 ?  9   LYS A CG  1 
ATOM   63  C  CD  . LYS A 1 9  ? 31.329 9.972  -10.837 1.00 21.55 ?  9   LYS A CD  1 
ATOM   64  C  CE  . LYS A 1 9  ? 32.292 10.281 -11.972 1.00 20.58 ?  9   LYS A CE  1 
ATOM   65  N  NZ  . LYS A 1 9  ? 31.585 10.638 -13.226 1.00 17.38 ?  9   LYS A NZ  1 
ATOM   66  N  N   . CYS A 1 10 ? 27.973 10.620 -6.876  1.00 12.59 ?  10  CYS A N   1 
ATOM   67  C  CA  . CYS A 1 10 ? 27.214 10.579 -5.630  1.00 12.78 ?  10  CYS A CA  1 
ATOM   68  C  C   . CYS A 1 10 ? 27.298 9.245  -4.891  1.00 13.33 ?  10  CYS A C   1 
ATOM   69  O  O   . CYS A 1 10 ? 27.437 9.270  -3.655  1.00 13.70 ?  10  CYS A O   1 
ATOM   70  C  CB  . CYS A 1 10 ? 25.766 11.040 -5.854  1.00 13.89 ?  10  CYS A CB  1 
ATOM   71  S  SG  . CYS A 1 10 ? 25.574 12.689 -6.588  1.00 13.82 ?  10  CYS A SG  1 
ATOM   72  N  N   . PRO A 1 11 ? 27.232 8.075  -5.545  1.00 14.43 ?  11  PRO A N   1 
ATOM   73  C  CA  . PRO A 1 11 ? 27.332 6.823  -4.771  1.00 15.54 ?  11  PRO A CA  1 
ATOM   74  C  C   . PRO A 1 11 ? 28.674 6.640  -4.080  1.00 16.03 ?  11  PRO A C   1 
ATOM   75  O  O   . PRO A 1 11 ? 28.731 6.106  -2.965  1.00 16.27 ?  11  PRO A O   1 
ATOM   76  C  CB  . PRO A 1 11 ? 27.066 5.733  -5.821  1.00 18.03 ?  11  PRO A CB  1 
ATOM   77  C  CG  . PRO A 1 11 ? 26.307 6.421  -6.900  1.00 18.14 ?  11  PRO A CG  1 
ATOM   78  C  CD  . PRO A 1 11 ? 26.856 7.814  -6.947  1.00 15.72 ?  11  PRO A CD  1 
ATOM   79  N  N   . SER A 1 12 ? 29.762 7.064  -4.726  1.00 15.66 ?  12  SER A N   1 
ATOM   80  C  CA  . SER A 1 12 ? 31.076 6.991  -4.099  1.00 15.90 ?  12  SER A CA  1 
ATOM   81  C  C   . SER A 1 12 ? 31.171 7.950  -2.920  1.00 15.20 ?  12  SER A C   1 
ATOM   82  O  O   . SER A 1 12 ? 31.738 7.607  -1.877  1.00 15.46 ?  12  SER A O   1 
ATOM   83  C  CB  . SER A 1 12 ? 32.159 7.289  -5.138  1.00 16.41 ?  12  SER A CB  1 
ATOM   84  O  OG  . SER A 1 12 ? 33.457 7.180  -4.582  1.00 23.96 ?  12  SER A OG  1 
ATOM   85  N  N   . GLN A 1 13 ? 30.611 9.154  -3.061  1.00 14.31 ?  13  GLN A N   1 
ATOM   86  C  CA  . GLN A 1 13 ? 30.599 10.091 -1.944  1.00 13.18 ?  13  GLN A CA  1 
ATOM   87  C  C   . GLN A 1 13 ? 29.822 9.522  -0.769  1.00 12.86 ?  13  GLN A C   1 
ATOM   88  O  O   . GLN A 1 13 ? 30.222 9.687  0.386   1.00 12.80 ?  13  GLN A O   1 
ATOM   89  C  CB  . GLN A 1 13 ? 30.009 11.431 -2.380  1.00 13.59 ?  13  GLN A CB  1 
ATOM   90  C  CG  . GLN A 1 13 ? 30.846 12.120 -3.422  1.00 13.83 ?  13  GLN A CG  1 
ATOM   91  C  CD  . GLN A 1 13 ? 30.335 13.490 -3.797  1.00 13.05 ?  13  GLN A CD  1 
ATOM   92  O  OE1 . GLN A 1 13 ? 29.430 14.043 -3.180  1.00 14.03 ?  13  GLN A OE1 1 
ATOM   93  N  NE2 . GLN A 1 13 ? 30.921 14.044 -4.829  1.00 13.07 ?  13  GLN A NE2 1 
ATOM   94  N  N   . PHE A 1 14 ? 28.718 8.834  -1.054  1.00 12.24 ?  14  PHE A N   1 
ATOM   95  C  CA  . PHE A 1 14 ? 27.897 8.238  -0.006  1.00 12.07 ?  14  PHE A CA  1 
ATOM   96  C  C   . PHE A 1 14 ? 28.687 7.212  0.791   1.00 12.50 ?  14  PHE A C   1 
ATOM   97  O  O   . PHE A 1 14 ? 28.685 7.235  2.027   1.00 12.21 ?  14  PHE A O   1 
ATOM   98  C  CB  . PHE A 1 14 ? 26.675 7.592  -0.654  1.00 12.68 ?  14  PHE A CB  1 
ATOM   99  C  CG  . PHE A 1 14 ? 25.694 6.986  0.317   1.00 12.21 ?  14  PHE A CG  1 
ATOM   100 C  CD1 . PHE A 1 14 ? 25.021 7.768  1.241   1.00 11.89 ?  14  PHE A CD1 1 
ATOM   101 C  CD2 . PHE A 1 14 ? 25.424 5.628  0.275   1.00 14.39 ?  14  PHE A CD2 1 
ATOM   102 C  CE1 . PHE A 1 14 ? 24.093 7.202  2.104   1.00 12.02 ?  14  PHE A CE1 1 
ATOM   103 C  CE2 . PHE A 1 14 ? 24.511 5.057  1.142   1.00 15.23 ?  14  PHE A CE2 1 
ATOM   104 C  CZ  . PHE A 1 14 ? 23.840 5.846  2.053   1.00 13.92 ?  14  PHE A CZ  1 
ATOM   105 N  N   . VAL A 1 15 ? 29.374 6.299  0.103   1.00 13.72 ?  15  VAL A N   1 
ATOM   106 C  CA  . VAL A 1 15 ? 30.130 5.279  0.822   1.00 15.12 ?  15  VAL A CA  1 
ATOM   107 C  C   . VAL A 1 15 ? 31.316 5.896  1.556   1.00 14.37 ?  15  VAL A C   1 
ATOM   108 O  O   . VAL A 1 15 ? 31.633 5.501  2.684   1.00 15.10 ?  15  VAL A O   1 
ATOM   109 C  CB  . VAL A 1 15 ? 30.517 4.099  -0.091  1.00 20.37 ?  15  VAL A CB  1 
ATOM   110 C  CG1 . VAL A 1 15 ? 29.275 3.339  -0.524  1.00 23.90 ?  15  VAL A CG1 1 
ATOM   111 C  CG2 . VAL A 1 15 ? 31.278 4.580  -1.300  1.00 21.11 ?  15  VAL A CG2 1 
ATOM   112 N  N   . SER A 1 16 ? 31.956 6.904  0.956   1.00 14.68 ?  16  SER A N   1 
ATOM   113 C  CA  . SER A 1 16 ? 33.064 7.579  1.628   1.00 15.55 ?  16  SER A CA  1 
ATOM   114 C  C   . SER A 1 16 ? 32.602 8.296  2.893   1.00 14.89 ?  16  SER A C   1 
ATOM   115 O  O   . SER A 1 16 ? 33.366 8.407  3.862   1.00 16.62 ?  16  SER A O   1 
ATOM   116 C  CB  . SER A 1 16 ? 33.749 8.558  0.669   1.00 16.95 ?  16  SER A CB  1 
ATOM   117 O  OG  . SER A 1 16 ? 34.339 7.886  -0.433  1.00 24.07 ?  16  SER A OG  1 
ATOM   118 N  N   . ALA A 1 17 ? 31.357 8.784  2.901   1.00 12.83 ?  17  ALA A N   1 
ATOM   119 C  CA  . ALA A 1 17 ? 30.738 9.425  4.055   1.00 12.89 ?  17  ALA A CA  1 
ATOM   120 C  C   . ALA A 1 17 ? 30.091 8.423  5.003   1.00 11.61 ?  17  ALA A C   1 
ATOM   121 O  O   . ALA A 1 17 ? 29.147 8.770  5.731   1.00 11.59 ?  17  ALA A O   1 
ATOM   122 C  CB  . ALA A 1 17 ? 29.735 10.487 3.605   1.00 13.54 ?  17  ALA A CB  1 
ATOM   123 N  N   . HIS A 1 18 ? 30.578 7.182  5.000   1.00 11.72 ?  18  HIS A N   1 
ATOM   124 C  CA  . HIS A 1 18 ? 30.090 6.129  5.890   1.00 12.14 ?  18  HIS A CA  1 
ATOM   125 C  C   . HIS A 1 18 ? 28.596 5.867  5.714   1.00 11.05 ?  18  HIS A C   1 
ATOM   126 O  O   . HIS A 1 18 ? 27.893 5.534  6.675   1.00 11.05 ?  18  HIS A O   1 
ATOM   127 C  CB  . HIS A 1 18 ? 30.446 6.398  7.357   1.00 14.38 ?  18  HIS A CB  1 
ATOM   128 C  CG  . HIS A 1 18 ? 31.918 6.520  7.617   1.00 17.02 ?  18  HIS A CG  1 
ATOM   129 N  ND1 . HIS A 1 18 ? 32.511 6.010  8.751   1.00 20.34 ?  18  HIS A ND1 1 
ATOM   130 C  CD2 . HIS A 1 18 ? 32.911 7.111  6.908   1.00 21.29 ?  18  HIS A CD2 1 
ATOM   131 C  CE1 . HIS A 1 18 ? 33.807 6.267  8.722   1.00 20.51 ?  18  HIS A CE1 1 
ATOM   132 N  NE2 . HIS A 1 18 ? 34.075 6.935  7.615   1.00 20.53 ?  18  HIS A NE2 1 
ATOM   133 N  N   . ARG A 1 19 ? 28.111 6.016  4.480   1.00 10.73 ?  19  ARG A N   1 
ATOM   134 C  CA  . ARG A 1 19 ? 26.698 5.838  4.172   1.00 10.99 ?  19  ARG A CA  1 
ATOM   135 C  C   . ARG A 1 19 ? 25.823 6.727  5.046   1.00 10.33 ?  19  ARG A C   1 
ATOM   136 O  O   . ARG A 1 19 ? 24.675 6.400  5.347   1.00 11.16 ?  19  ARG A O   1 
ATOM   137 C  CB  . ARG A 1 19 ? 26.295 4.367  4.217   1.00 12.34 ?  19  ARG A CB  1 
ATOM   138 C  CG  . ARG A 1 19 ? 27.140 3.556  3.266   1.00 13.83 ?  19  ARG A CG  1 
ATOM   139 C  CD  . ARG A 1 19 ? 26.496 2.264  2.856   1.00 16.22 ?  19  ARG A CD  1 
ATOM   140 N  NE  . ARG A 1 19 ? 27.343 1.562  1.903   1.00 16.41 ?  19  ARG A NE  1 
ATOM   141 C  CZ  . ARG A 1 19 ? 26.985 0.478  1.236   1.00 17.45 ?  19  ARG A CZ  1 
ATOM   142 N  NH1 . ARG A 1 19 ? 25.771 -0.030 1.352   1.00 18.55 ?  19  ARG A NH1 1 
ATOM   143 N  NH2 . ARG A 1 19 ? 27.867 -0.106 0.429   1.00 17.80 ?  19  ARG A NH2 1 
ATOM   144 N  N   . LEU A 1 20 ? 26.362 7.882  5.428   1.00 9.83  ?  20  LEU A N   1 
ATOM   145 C  CA  . LEU A 1 20 ? 25.647 8.816  6.290   1.00 9.80  ?  20  LEU A CA  1 
ATOM   146 C  C   . LEU A 1 20 ? 25.125 8.116  7.547   1.00 9.90  ?  20  LEU A C   1 
ATOM   147 O  O   . LEU A 1 20 ? 24.005 8.351  7.990   1.00 9.91  ?  20  LEU A O   1 
ATOM   148 C  CB  . LEU A 1 20 ? 24.530 9.550  5.537   1.00 10.05 ?  20  LEU A CB  1 
ATOM   149 C  CG  . LEU A 1 20 ? 24.945 10.257 4.248   1.00 9.97  ?  20  LEU A CG  1 
ATOM   150 C  CD1 . LEU A 1 20 ? 23.709 10.858 3.576   1.00 11.07 ?  20  LEU A CD1 1 
ATOM   151 C  CD2 . LEU A 1 20 ? 25.999 11.317 4.515   1.00 10.72 ?  20  LEU A CD2 1 
ATOM   152 N  N   . SER A 1 21 ? 25.960 7.255  8.134   1.00 10.47 ?  21  SER A N   1 
ATOM   153 C  CA  . SER A 1 21 ? 25.556 6.411  9.261   1.00 11.79 ?  21  SER A CA  1 
ATOM   154 C  C   . SER A 1 21 ? 24.934 7.199  10.404  1.00 10.10 ?  21  SER A C   1 
ATOM   155 O  O   . SER A 1 21 ? 23.968 6.737  11.028  1.00 10.16 ?  21  SER A O   1 
ATOM   156 C  CB  . SER A 1 21 ? 26.780 5.643  9.782   1.00 14.85 ?  21  SER A CB  1 
ATOM   157 O  OG  . SER A 1 21 ? 27.797 6.509  10.264  1.00 16.02 ?  21  SER A OG  1 
ATOM   158 N  N   . ALA A 1 22 ? 25.515 8.353  10.743  1.00 9.80  ?  22  ALA A N   1 
ATOM   159 C  CA  . ALA A 1 22 ? 24.962 9.138  11.842  1.00 9.87  ?  22  ALA A CA  1 
ATOM   160 C  C   . ALA A 1 22 ? 23.614 9.738  11.459  1.00 9.59  ?  22  ALA A C   1 
ATOM   161 O  O   . ALA A 1 22 ? 22.711 9.853  12.298  1.00 9.90  ?  22  ALA A O   1 
ATOM   162 C  CB  . ALA A 1 22 ? 25.936 10.235 12.267  1.00 10.89 ?  22  ALA A CB  1 
ATOM   163 N  N   . CYS A 1 23 ? 23.469 10.143 10.195  1.00 9.09  ?  23  CYS A N   1 
ATOM   164 C  CA  . CYS A 1 23 ? 22.166 10.593 9.721   1.00 8.69  ?  23  CYS A CA  1 
ATOM   165 C  C   . CYS A 1 23 ? 21.141 9.469  9.771   1.00 8.95  ?  23  CYS A C   1 
ATOM   166 O  O   . CYS A 1 23 ? 19.982 9.706  10.117  1.00 9.18  ?  23  CYS A O   1 
ATOM   167 C  CB  . CYS A 1 23 ? 22.252 11.146 8.299   1.00 8.93  ?  23  CYS A CB  1 
ATOM   168 S  SG  . CYS A 1 23 ? 23.434 12.503 8.093   1.00 9.06  ?  23  CYS A SG  1 
ATOM   169 N  N   . GLN A 1 24 ? 21.540 8.245  9.407   1.00 9.08  ?  24  GLN A N   1 
ATOM   170 C  CA  . GLN A 1 24 ? 20.617 7.117  9.502   1.00 9.33  ?  24  GLN A CA  1 
ATOM   171 C  C   . GLN A 1 24 ? 20.132 6.919  10.933  1.00 9.69  ?  24  GLN A C   1 
ATOM   172 O  O   . GLN A 1 24 ? 18.936 6.715  11.170  1.00 10.19 ?  24  GLN A O   1 
ATOM   173 C  CB  . GLN A 1 24 ? 21.260 5.843  8.949   1.00 9.87  ?  24  GLN A CB  1 
ATOM   174 C  CG  . GLN A 1 24 ? 21.494 5.878  7.447   1.00 10.29 ?  24  GLN A CG  1 
ATOM   175 C  CD  . GLN A 1 24 ? 21.767 4.505  6.855   1.00 10.41 ?  24  GLN A CD  1 
ATOM   176 O  OE1 . GLN A 1 24 ? 21.146 3.518  7.236   1.00 11.30 ?  24  GLN A OE1 1 
ATOM   177 N  NE2 . GLN A 1 24 ? 22.681 4.446  5.899   1.00 11.15 ?  24  GLN A NE2 1 
ATOM   178 N  N   . LYS A 1 25 ? 21.044 6.984  11.901  1.00 9.93  ?  25  LYS A N   1 
ATOM   179 C  CA  . LYS A 1 25 ? 20.645 6.849  13.299  1.00 10.54 ?  25  LYS A CA  1 
ATOM   180 C  C   . LYS A 1 25 ? 19.719 7.984  13.716  1.00 10.28 ?  25  LYS A C   1 
ATOM   181 O  O   . LYS A 1 25 ? 18.743 7.764  14.439  1.00 10.88 ?  25  LYS A O   1 
ATOM   182 C  CB  . LYS A 1 25 ? 21.885 6.804  14.200  1.00 12.20 ?  25  LYS A CB  1 
ATOM   183 C  CG  . LYS A 1 25 ? 22.709 5.543  14.070  1.00 15.59 ?  25  LYS A CG  1 
ATOM   184 C  CD  . LYS A 1 25 ? 23.930 5.585  14.967  1.00 17.84 ?  25  LYS A CD  1 
ATOM   185 C  CE  . LYS A 1 25 ? 24.752 4.319  14.814  1.00 22.42 ?  25  LYS A CE  1 
ATOM   186 N  NZ  . LYS A 1 25 ? 23.916 3.109  15.038  1.00 26.68 ?  25  LYS A NZ  1 
ATOM   187 N  N   . TRP A 1 26 ? 20.016 9.207  13.279  1.00 10.08 ?  26  TRP A N   1 
ATOM   188 C  CA  . TRP A 1 26 ? 19.185 10.361 13.611  1.00 10.16 ?  26  TRP A CA  1 
ATOM   189 C  C   . TRP A 1 26 ? 17.783 10.225 13.021  1.00 10.33 ?  26  TRP A C   1 
ATOM   190 O  O   . TRP A 1 26 ? 16.779 10.481 13.701  1.00 10.89 ?  26  TRP A O   1 
ATOM   191 C  CB  . TRP A 1 26 ? 19.866 11.638 13.103  1.00 10.63 ?  26  TRP A CB  1 
ATOM   192 C  CG  . TRP A 1 26 ? 19.065 12.853 13.413  1.00 9.85  ?  26  TRP A CG  1 
ATOM   193 C  CD1 . TRP A 1 26 ? 18.223 13.526 12.569  1.00 10.62 ?  26  TRP A CD1 1 
ATOM   194 C  CD2 . TRP A 1 26 ? 18.977 13.516 14.677  1.00 9.98  ?  26  TRP A CD2 1 
ATOM   195 N  NE1 . TRP A 1 26 ? 17.626 14.571 13.225  1.00 10.55 ?  26  TRP A NE1 1 
ATOM   196 C  CE2 . TRP A 1 26 ? 18.075 14.587 14.522  1.00 10.00 ?  26  TRP A CE2 1 
ATOM   197 C  CE3 . TRP A 1 26 ? 19.578 13.314 15.928  1.00 10.82 ?  26  TRP A CE3 1 
ATOM   198 C  CZ2 . TRP A 1 26 ? 17.753 15.448 15.565  1.00 10.92 ?  26  TRP A CZ2 1 
ATOM   199 C  CZ3 . TRP A 1 26 ? 19.253 14.167 16.962  1.00 11.50 ?  26  TRP A CZ3 1 
ATOM   200 C  CH2 . TRP A 1 26 ? 18.354 15.227 16.775  1.00 11.45 ?  26  TRP A CH2 1 
ATOM   201 N  N   A ILE A 1 27 ? 17.682 9.830  11.754  0.31 10.10 ?  27  ILE A N   1 
ATOM   202 N  N   B ILE A 1 27 ? 17.722 9.845  11.737  0.69 10.13 ?  27  ILE A N   1 
ATOM   203 C  CA  A ILE A 1 27 ? 16.350 9.713  11.168  0.31 9.76  ?  27  ILE A CA  1 
ATOM   204 C  CA  B ILE A 1 27 ? 16.470 9.595  11.019  0.69 11.02 ?  27  ILE A CA  1 
ATOM   205 C  C   A ILE A 1 27 ? 15.581 8.508  11.702  0.31 11.39 ?  27  ILE A C   1 
ATOM   206 C  C   B ILE A 1 27 ? 15.633 8.560  11.763  0.69 10.32 ?  27  ILE A C   1 
ATOM   207 O  O   A ILE A 1 27 ? 14.344 8.525  11.695  0.31 11.60 ?  27  ILE A O   1 
ATOM   208 O  O   B ILE A 1 27 ? 14.429 8.739  11.989  0.69 10.21 ?  27  ILE A O   1 
ATOM   209 C  CB  A ILE A 1 27 ? 16.382 9.785  9.633   0.31 9.88  ?  27  ILE A CB  1 
ATOM   210 C  CB  B ILE A 1 27 ? 16.786 9.159  9.569   0.69 9.91  ?  27  ILE A CB  1 
ATOM   211 C  CG1 A ILE A 1 27 ? 17.033 8.527  9.064   0.31 11.29 ?  27  ILE A CG1 1 
ATOM   212 C  CG1 B ILE A 1 27 ? 17.284 10.345 8.731   0.69 10.67 ?  27  ILE A CG1 1 
ATOM   213 C  CG2 A ILE A 1 27 ? 17.129 11.027 9.177   0.31 10.16 ?  27  ILE A CG2 1 
ATOM   214 C  CG2 B ILE A 1 27 ? 15.585 8.522  8.898   0.69 11.03 ?  27  ILE A CG2 1 
ATOM   215 C  CD1 A ILE A 1 27 ? 17.168 8.548  7.562   0.31 11.78 ?  27  ILE A CD1 1 
ATOM   216 C  CD1 B ILE A 1 27 ? 18.040 9.953  7.472   0.69 10.69 ?  27  ILE A CD1 1 
ATOM   217 N  N   . HIS A 1 28 ? 16.272 7.461  12.162  1.00 10.84 ?  28  HIS A N   1 
ATOM   218 C  CA  . HIS A 1 28 ? 15.587 6.395  12.886  1.00 11.46 ?  28  HIS A CA  1 
ATOM   219 C  C   . HIS A 1 28 ? 15.003 6.921  14.194  1.00 11.51 ?  28  HIS A C   1 
ATOM   220 O  O   . HIS A 1 28 ? 13.832 6.679  14.512  1.00 12.58 ?  28  HIS A O   1 
ATOM   221 C  CB  . HIS A 1 28 ? 16.580 5.264  13.149  1.00 12.61 ?  28  HIS A CB  1 
ATOM   222 C  CG  . HIS A 1 28 ? 15.992 4.090  13.864  1.00 14.39 ?  28  HIS A CG  1 
ATOM   223 N  ND1 . HIS A 1 28 ? 16.762 3.179  14.554  1.00 18.11 ?  28  HIS A ND1 1 
ATOM   224 C  CD2 . HIS A 1 28 ? 14.711 3.669  13.989  1.00 16.63 ?  28  HIS A CD2 1 
ATOM   225 C  CE1 . HIS A 1 28 ? 15.980 2.253  15.079  1.00 18.83 ?  28  HIS A CE1 1 
ATOM   226 N  NE2 . HIS A 1 28 ? 14.731 2.527  14.750  1.00 16.92 ?  28  HIS A NE2 1 
ATOM   227 N  N   . LYS A 1 29 ? 15.811 7.668  14.951  1.00 11.60 ?  29  LYS A N   1 
ATOM   228 C  CA  . LYS A 1 29 ? 15.378 8.242  16.222  1.00 12.66 ?  29  LYS A CA  1 
ATOM   229 C  C   . LYS A 1 29 ? 14.170 9.152  16.038  1.00 12.71 ?  29  LYS A C   1 
ATOM   230 O  O   . LYS A 1 29 ? 13.209 9.083  16.810  1.00 13.75 ?  29  LYS A O   1 
ATOM   231 C  CB  . LYS A 1 29 ? 16.551 9.012  16.836  1.00 14.63 ?  29  LYS A CB  1 
ATOM   232 C  CG  . LYS A 1 29 ? 16.196 10.038 17.896  1.00 18.93 ?  29  LYS A CG  1 
ATOM   233 C  CD  . LYS A 1 29 ? 17.442 10.812 18.314  1.00 22.35 ?  29  LYS A CD  1 
ATOM   234 C  CE  . LYS A 1 29 ? 17.112 11.934 19.282  1.00 23.18 ?  29  LYS A CE  1 
ATOM   235 N  NZ  . LYS A 1 29 ? 16.421 11.426 20.498  1.00 24.74 ?  29  LYS A NZ  1 
ATOM   236 N  N   . GLN A 1 30 ? 14.194 10.007 15.016  1.00 11.91 ?  30  GLN A N   1 
ATOM   237 C  CA  . GLN A 1 30 ? 13.052 10.884 14.773  1.00 11.61 ?  30  GLN A CA  1 
ATOM   238 C  C   . GLN A 1 30 ? 11.824 10.093 14.344  1.00 12.26 ?  30  GLN A C   1 
ATOM   239 O  O   . GLN A 1 30 ? 10.704 10.406 14.763  1.00 13.19 ?  30  GLN A O   1 
ATOM   240 C  CB  . GLN A 1 30 ? 13.403 11.938 13.724  1.00 12.58 ?  30  GLN A CB  1 
ATOM   241 C  CG  . GLN A 1 30 ? 14.364 12.998 14.221  1.00 12.78 ?  30  GLN A CG  1 
ATOM   242 C  CD  . GLN A 1 30 ? 13.773 13.838 15.334  1.00 13.90 ?  30  GLN A CD  1 
ATOM   243 O  OE1 . GLN A 1 30 ? 12.558 13.987 15.443  1.00 15.67 ?  30  GLN A OE1 1 
ATOM   244 N  NE2 . GLN A 1 30 ? 14.632 14.389 16.172  1.00 15.85 ?  30  GLN A NE2 1 
ATOM   245 N  N   . ALA A 1 31 ? 12.016 9.068  13.512  1.00 12.09 ?  31  ALA A N   1 
ATOM   246 C  CA  . ALA A 1 31 ? 10.888 8.324  12.965  1.00 13.07 ?  31  ALA A CA  1 
ATOM   247 C  C   . ALA A 1 31 ? 10.073 7.667  14.069  1.00 14.18 ?  31  ALA A C   1 
ATOM   248 O  O   . ALA A 1 31 ? 8.838  7.718  14.053  1.00 14.35 ?  31  ALA A O   1 
ATOM   249 C  CB  . ALA A 1 31 ? 11.372 7.273  11.972  1.00 13.13 ?  31  ALA A CB  1 
ATOM   250 N  N   . THR A 1 32 ? 10.743 7.046  15.035  1.00 14.67 ?  32  THR A N   1 
ATOM   251 C  CA  . THR A 1 32 ? 10.018 6.315  16.065  1.00 16.77 ?  32  THR A CA  1 
ATOM   252 C  C   . THR A 1 32 ? 9.356  7.225  17.091  1.00 19.23 ?  32  THR A C   1 
ATOM   253 O  O   . THR A 1 32 ? 8.637  6.726  17.959  1.00 19.40 ?  32  THR A O   1 
ATOM   254 C  CB  . THR A 1 32 ? 10.904 5.257  16.732  1.00 18.65 ?  32  THR A CB  1 
ATOM   255 O  OG1 . THR A 1 32 ? 11.996 5.884  17.415  1.00 23.68 ?  32  THR A OG1 1 
ATOM   256 C  CG2 . THR A 1 32 ? 11.431 4.276  15.696  1.00 21.16 ?  32  THR A CG2 1 
ATOM   257 N  N   . SER A 1 33 ? 9.559  8.538  17.002  1.00 18.31 ?  33  SER A N   1 
ATOM   258 C  CA  . SER A 1 33 ? 8.843  9.496  17.832  1.00 21.41 ?  33  SER A CA  1 
ATOM   259 C  C   . SER A 1 33 ? 7.526  9.947  17.211  1.00 20.94 ?  33  SER A C   1 
ATOM   260 O  O   . SER A 1 33 ? 6.830  10.774 17.811  1.00 23.93 ?  33  SER A O   1 
ATOM   261 C  CB  . SER A 1 33 ? 9.723  10.720 18.112  1.00 26.78 ?  33  SER A CB  1 
ATOM   262 O  OG  . SER A 1 33 ? 10.903 10.357 18.808  1.00 29.12 ?  33  SER A OG  1 
ATOM   263 N  N   . ALA A 1 34 ? 7.169  9.426  16.036  1.00 19.56 ?  34  ALA A N   1 
ATOM   264 C  CA  . ALA A 1 34 ? 5.967  9.880  15.348  1.00 20.65 ?  34  ALA A CA  1 
ATOM   265 C  C   . ALA A 1 34 ? 4.723  9.620  16.187  1.00 21.64 ?  34  ALA A C   1 
ATOM   266 O  O   . ALA A 1 34 ? 4.565  8.555  16.790  1.00 22.72 ?  34  ALA A O   1 
ATOM   267 C  CB  . ALA A 1 34 ? 5.832  9.171  14.002  1.00 20.66 ?  34  ALA A CB  1 
ATOM   268 N  N   . GLY A 1 35 ? 3.835  10.605 16.219  1.00 22.44 ?  35  GLY A N   1 
ATOM   269 C  CA  . GLY A 1 35 ? 2.604  10.496 16.976  1.00 24.99 ?  35  GLY A CA  1 
ATOM   270 C  C   . GLY A 1 35 ? 2.820  10.600 18.472  1.00 28.00 ?  35  GLY A C   1 
ATOM   271 O  O   . GLY A 1 35 ? 1.866  10.572 19.249  1.00 30.00 ?  35  GLY A O   1 
ATOM   272 N  N   . PRO B 2 1  ? 20.247 23.608 26.237  1.00 28.79 ?  56  PRO B N   1 
ATOM   273 C  CA  . PRO B 2 1  ? 21.541 23.782 25.569  1.00 28.49 ?  56  PRO B CA  1 
ATOM   274 C  C   . PRO B 2 1  ? 21.392 24.344 24.158  1.00 24.80 ?  56  PRO B C   1 
ATOM   275 O  O   . PRO B 2 1  ? 20.505 23.921 23.418  1.00 26.41 ?  56  PRO B O   1 
ATOM   276 C  CB  . PRO B 2 1  ? 22.091 22.355 25.512  1.00 29.60 ?  56  PRO B CB  1 
ATOM   277 C  CG  . PRO B 2 1  ? 21.472 21.674 26.681  1.00 29.25 ?  56  PRO B CG  1 
ATOM   278 C  CD  . PRO B 2 1  ? 20.091 22.254 26.795  1.00 28.05 ?  56  PRO B CD  1 
ATOM   279 N  N   . GLU B 2 2  ? 22.255 25.293 23.792  1.00 24.94 ?  57  GLU B N   1 
ATOM   280 C  CA  . GLU B 2 2  ? 22.211 25.870 22.454  1.00 25.00 ?  57  GLU B CA  1 
ATOM   281 C  C   . GLU B 2 2  ? 22.957 25.033 21.422  1.00 21.52 ?  57  GLU B C   1 
ATOM   282 O  O   . GLU B 2 2  ? 22.629 25.112 20.233  1.00 24.45 ?  57  GLU B O   1 
ATOM   283 C  CB  . GLU B 2 2  ? 22.731 27.310 22.468  1.00 28.61 ?  57  GLU B CB  1 
ATOM   284 C  CG  . GLU B 2 2  ? 21.701 28.331 22.928  1.00 31.46 ?  57  GLU B CG  1 
ATOM   285 C  CD  . GLU B 2 2  ? 20.621 28.572 21.891  1.00 33.61 ?  57  GLU B CD  1 
ATOM   286 O  OE1 . GLU B 2 2  ? 20.968 28.834 20.719  1.00 34.91 ?  57  GLU B OE1 1 
ATOM   287 O  OE2 . GLU B 2 2  ? 19.426 28.491 22.244  1.00 34.61 ?  57  GLU B OE2 1 
ATOM   288 N  N   . GLN B 2 3  ? 23.943 24.241 21.836  1.00 19.33 ?  58  GLN B N   1 
ATOM   289 C  CA  . GLN B 2 3  ? 24.554 23.296 20.913  1.00 16.61 ?  58  GLN B CA  1 
ATOM   290 C  C   . GLN B 2 3  ? 23.586 22.159 20.613  1.00 14.36 ?  58  GLN B C   1 
ATOM   291 O  O   . GLN B 2 3  ? 22.768 21.769 21.448  1.00 17.01 ?  58  GLN B O   1 
ATOM   292 C  CB  . GLN B 2 3  ? 25.850 22.726 21.489  1.00 14.88 ?  58  GLN B CB  1 
ATOM   293 C  CG  . GLN B 2 3  ? 26.993 23.723 21.580  1.00 15.33 ?  58  GLN B CG  1 
ATOM   294 C  CD  . GLN B 2 3  ? 28.302 23.056 21.946  1.00 13.25 ?  58  GLN B CD  1 
ATOM   295 O  OE1 . GLN B 2 3  ? 28.748 23.119 23.090  1.00 14.50 ?  58  GLN B OE1 1 
ATOM   296 N  NE2 . GLN B 2 3  ? 28.927 22.411 20.974  1.00 13.35 ?  58  GLN B NE2 1 
ATOM   297 N  N   . ARG B 2 4  ? 23.693 21.628 19.407  1.00 14.57 ?  59  ARG B N   1 
ATOM   298 C  CA  . ARG B 2 4  ? 22.812 20.584 18.926  1.00 14.02 ?  59  ARG B CA  1 
ATOM   299 C  C   . ARG B 2 4  ? 23.159 19.237 19.556  1.00 12.14 ?  59  ARG B C   1 
ATOM   300 O  O   . ARG B 2 4  ? 24.246 19.060 20.117  1.00 11.98 ?  59  ARG B O   1 
ATOM   301 C  CB  . ARG B 2 4  ? 22.933 20.497 17.408  1.00 14.45 ?  59  ARG B CB  1 
ATOM   302 C  CG  . ARG B 2 4  ? 22.286 21.662 16.672  1.00 18.03 ?  59  ARG B CG  1 
ATOM   303 C  CD  . ARG B 2 4  ? 22.668 21.679 15.202  1.00 20.56 ?  59  ARG B CD  1 
ATOM   304 N  NE  . ARG B 2 4  ? 24.090 21.937 15.019  1.00 20.67 ?  59  ARG B NE  1 
ATOM   305 C  CZ  . ARG B 2 4  ? 24.686 22.045 13.840  1.00 19.86 ?  59  ARG B CZ  1 
ATOM   306 N  NH1 . ARG B 2 4  ? 24.009 21.928 12.709  1.00 20.17 ?  59  ARG B NH1 1 
ATOM   307 N  NH2 . ARG B 2 4  ? 25.995 22.277 13.794  1.00 19.52 ?  59  ARG B NH2 1 
ATOM   308 N  N   . PRO B 2 5  ? 22.248 18.268 19.473  1.00 11.88 ?  60  PRO B N   1 
ATOM   309 C  CA  . PRO B 2 5  ? 22.567 16.919 19.937  1.00 11.65 ?  60  PRO B CA  1 
ATOM   310 C  C   . PRO B 2 5  ? 23.793 16.385 19.218  1.00 10.98 ?  60  PRO B C   1 
ATOM   311 O  O   . PRO B 2 5  ? 23.951 16.585 18.003  1.00 10.76 ?  60  PRO B O   1 
ATOM   312 C  CB  . PRO B 2 5  ? 21.308 16.119 19.567  1.00 12.98 ?  60  PRO B CB  1 
ATOM   313 C  CG  . PRO B 2 5  ? 20.218 17.143 19.620  1.00 13.17 ?  60  PRO B CG  1 
ATOM   314 C  CD  . PRO B 2 5  ? 20.845 18.373 19.033  1.00 12.94 ?  60  PRO B CD  1 
ATOM   315 N  N   . PRO B 2 6  ? 24.693 15.721 19.937  1.00 10.98 ?  61  PRO B N   1 
ATOM   316 C  CA  . PRO B 2 6  ? 25.933 15.253 19.297  1.00 10.84 ?  61  PRO B CA  1 
ATOM   317 C  C   . PRO B 2 6  ? 25.714 14.407 18.053  1.00 10.12 ?  61  PRO B C   1 
ATOM   318 O  O   . PRO B 2 6  ? 26.462 14.550 17.074  1.00 10.08 ?  61  PRO B O   1 
ATOM   319 C  CB  . PRO B 2 6  ? 26.637 14.494 20.431  1.00 12.03 ?  61  PRO B CB  1 
ATOM   320 C  CG  . PRO B 2 6  ? 26.192 15.225 21.672  1.00 12.79 ?  61  PRO B CG  1 
ATOM   321 C  CD  . PRO B 2 6  ? 24.741 15.573 21.406  1.00 12.06 ?  61  PRO B CD  1 
ATOM   322 N  N   . LEU B 2 7  ? 24.692 13.549 18.050  1.00 10.39 ?  62  LEU B N   1 
ATOM   323 C  CA  . LEU B 2 7  ? 24.457 12.692 16.896  1.00 10.50 ?  62  LEU B CA  1 
ATOM   324 C  C   . LEU B 2 7  ? 24.086 13.510 15.660  1.00 9.83  ?  62  LEU B C   1 
ATOM   325 O  O   . LEU B 2 7  ? 24.490 13.178 14.538  1.00 10.19 ?  62  LEU B O   1 
ATOM   326 C  CB  . LEU B 2 7  ? 23.357 11.687 17.231  1.00 11.14 ?  62  LEU B CB  1 
ATOM   327 C  CG  . LEU B 2 7  ? 22.963 10.723 16.114  1.00 12.09 ?  62  LEU B CG  1 
ATOM   328 C  CD1 . LEU B 2 7  ? 24.139 9.854  15.708  1.00 12.94 ?  62  LEU B CD1 1 
ATOM   329 C  CD2 . LEU B 2 7  ? 21.786 9.868  16.563  1.00 12.76 ?  62  LEU B CD2 1 
ATOM   330 N  N   . LEU B 2 8  ? 23.289 14.565 15.844  1.00 9.92  ?  63  LEU B N   1 
ATOM   331 C  CA  . LEU B 2 8  ? 22.937 15.428 14.725  1.00 9.83  ?  63  LEU B CA  1 
ATOM   332 C  C   . LEU B 2 8  ? 24.178 16.093 14.144  1.00 9.51  ?  63  LEU B C   1 
ATOM   333 O  O   . LEU B 2 8  ? 24.352 16.150 12.923  1.00 9.84  ?  63  LEU B O   1 
ATOM   334 C  CB  . LEU B 2 8  ? 21.906 16.462 15.171  1.00 10.21 ?  63  LEU B CB  1 
ATOM   335 C  CG  . LEU B 2 8  ? 21.477 17.476 14.110  1.00 10.67 ?  63  LEU B CG  1 
ATOM   336 C  CD1 . LEU B 2 8  ? 20.944 16.785 12.851  1.00 11.32 ?  63  LEU B CD1 1 
ATOM   337 C  CD2 . LEU B 2 8  ? 20.460 18.441 14.681  1.00 12.10 ?  63  LEU B CD2 1 
ATOM   338 N  N   . ARG B 2 9  ? 25.077 16.568 15.007  1.00 9.94  ?  64  ARG B N   1 
ATOM   339 C  CA  . ARG B 2 9  ? 26.324 17.157 14.529  1.00 9.70  ?  64  ARG B CA  1 
ATOM   340 C  C   . ARG B 2 9  ? 27.159 16.155 13.740  1.00 9.90  ?  64  ARG B C   1 
ATOM   341 O  O   . ARG B 2 9  ? 27.741 16.506 12.707  1.00 10.33 ?  64  ARG B O   1 
ATOM   342 C  CB  . ARG B 2 9  ? 27.102 17.737 15.709  1.00 10.25 ?  64  ARG B CB  1 
ATOM   343 C  CG  . ARG B 2 9  ? 26.485 19.023 16.224  1.00 11.16 ?  64  ARG B CG  1 
ATOM   344 C  CD  . ARG B 2 9  ? 26.481 19.101 17.727  1.00 11.21 ?  64  ARG B CD  1 
ATOM   345 N  NE  . ARG B 2 9  ? 27.827 19.023 18.267  1.00 10.36 ?  64  ARG B NE  1 
ATOM   346 C  CZ  . ARG B 2 9  ? 28.098 19.145 19.555  1.00 10.16 ?  64  ARG B CZ  1 
ATOM   347 N  NH1 . ARG B 2 9  ? 27.129 19.280 20.448  1.00 10.86 ?  64  ARG B NH1 1 
ATOM   348 N  NH2 . ARG B 2 9  ? 29.368 19.147 19.952  1.00 10.35 ?  64  ARG B NH2 1 
ATOM   349 N  N   . LEU B 2 10 ? 27.239 14.903 14.207  1.00 9.79  ?  65  LEU B N   1 
ATOM   350 C  CA  . LEU B 2 10 ? 27.965 13.896 13.437  1.00 9.91  ?  65  LEU B CA  1 
ATOM   351 C  C   . LEU B 2 10 ? 27.349 13.715 12.054  1.00 9.65  ?  65  LEU B C   1 
ATOM   352 O  O   . LEU B 2 10 ? 28.061 13.561 11.057  1.00 10.55 ?  65  LEU B O   1 
ATOM   353 C  CB  . LEU B 2 10 ? 27.970 12.555 14.165  1.00 10.80 ?  65  LEU B CB  1 
ATOM   354 C  CG  . LEU B 2 10 ? 28.715 12.432 15.484  1.00 11.74 ?  65  LEU B CG  1 
ATOM   355 C  CD1 . LEU B 2 10 ? 28.606 11.004 15.982  1.00 13.36 ?  65  LEU B CD1 1 
ATOM   356 C  CD2 . LEU B 2 10 ? 30.178 12.853 15.310  1.00 12.25 ?  65  LEU B CD2 1 
ATOM   357 N  N   . CYS B 2 11 ? 26.018 13.717 11.983  1.00 9.42  ?  66  CYS B N   1 
ATOM   358 C  CA  . CYS B 2 11 ? 25.334 13.625 10.698  1.00 9.18  ?  66  CYS B CA  1 
ATOM   359 C  C   . CYS B 2 11 ? 25.692 14.799 9.800   1.00 9.65  ?  66  CYS B C   1 
ATOM   360 O  O   . CYS B 2 11 ? 26.000 14.620 8.613   1.00 10.55 ?  66  CYS B O   1 
ATOM   361 C  CB  . CYS B 2 11 ? 23.818 13.567 10.943  1.00 9.07  ?  66  CYS B CB  1 
ATOM   362 S  SG  . CYS B 2 11 ? 22.813 13.885 9.466   1.00 9.24  ?  66  CYS B SG  1 
ATOM   363 N  N   . CYS B 2 12 ? 25.668 16.015 10.347  1.00 10.39 ?  67  CYS B N   1 
ATOM   364 C  CA  . CYS B 2 12 ? 25.977 17.177 9.524   1.00 12.36 ?  67  CYS B CA  1 
ATOM   365 C  C   . CYS B 2 12 ? 27.408 17.121 9.000   1.00 12.90 ?  67  CYS B C   1 
ATOM   366 O  O   . CYS B 2 12 ? 27.667 17.510 7.858   1.00 14.53 ?  67  CYS B O   1 
ATOM   367 C  CB  . CYS B 2 12 ? 25.703 18.474 10.284  1.00 13.41 ?  67  CYS B CB  1 
ATOM   368 S  SG  . CYS B 2 12 ? 23.967 18.712 10.814  1.00 17.43 ?  67  CYS B SG  1 
ATOM   369 N  N   . THR B 2 13 ? 28.347 16.621 9.808   1.00 13.06 ?  68  THR B N   1 
ATOM   370 C  CA  . THR B 2 13 ? 29.721 16.466 9.340   1.00 13.78 ?  68  THR B CA  1 
ATOM   371 C  C   . THR B 2 13 ? 29.797 15.476 8.181   1.00 13.49 ?  68  THR B C   1 
ATOM   372 O  O   . THR B 2 13 ? 30.501 15.713 7.195   1.00 14.45 ?  68  THR B O   1 
ATOM   373 C  CB  . THR B 2 13 ? 30.621 16.047 10.505  1.00 14.76 ?  68  THR B CB  1 
ATOM   374 O  OG1 . THR B 2 13 ? 30.643 17.101 11.471  1.00 15.63 ?  68  THR B OG1 1 
ATOM   375 C  CG2 . THR B 2 13 ? 32.038 15.767 10.034  1.00 15.70 ?  68  THR B CG2 1 
ATOM   376 N  N   . GLN B 2 14 ? 29.058 14.368 8.270   1.00 12.19 ?  69  GLN B N   1 
ATOM   377 C  CA  . GLN B 2 14 ? 29.030 13.410 7.169   1.00 11.90 ?  69  GLN B CA  1 
ATOM   378 C  C   . GLN B 2 14 ? 28.426 14.019 5.912   1.00 11.65 ?  69  GLN B C   1 
ATOM   379 O  O   . GLN B 2 14 ? 28.945 13.815 4.807   1.00 11.99 ?  69  GLN B O   1 
ATOM   380 C  CB  . GLN B 2 14 ? 28.278 12.145 7.576   1.00 11.80 ?  69  GLN B CB  1 
ATOM   381 C  CG  . GLN B 2 14 ? 29.024 11.328 8.613   1.00 12.08 ?  69  GLN B CG  1 
ATOM   382 C  CD  . GLN B 2 14 ? 28.257 10.107 9.061   1.00 12.44 ?  69  GLN B CD  1 
ATOM   383 O  OE1 . GLN B 2 14 ? 27.027 10.102 9.075   1.00 12.55 ?  69  GLN B OE1 1 
ATOM   384 N  NE2 . GLN B 2 14 ? 28.976 9.058  9.430   1.00 14.24 ?  69  GLN B NE2 1 
ATOM   385 N  N   . LEU B 2 15 ? 27.330 14.770 6.055   1.00 11.95 ?  70  LEU B N   1 
ATOM   386 C  CA  . LEU B 2 15 ? 26.715 15.404 4.890   1.00 12.01 ?  70  LEU B CA  1 
ATOM   387 C  C   . LEU B 2 15 ? 27.677 16.369 4.209   1.00 12.50 ?  70  LEU B C   1 
ATOM   388 O  O   . LEU B 2 15 ? 27.677 16.489 2.977   1.00 12.32 ?  70  LEU B O   1 
ATOM   389 C  CB  . LEU B 2 15 ? 25.432 16.132 5.296   1.00 12.69 ?  70  LEU B CB  1 
ATOM   390 C  CG  . LEU B 2 15 ? 24.209 15.259 5.509   1.00 14.82 ?  70  LEU B CG  1 
ATOM   391 C  CD1 . LEU B 2 15 ? 23.058 16.071 6.084   1.00 15.24 ?  70  LEU B CD1 1 
ATOM   392 C  CD2 . LEU B 2 15 ? 23.833 14.617 4.178   1.00 15.29 ?  70  LEU B CD2 1 
ATOM   393 N  N   . HIS B 2 16 ? 28.505 17.064 4.992   1.00 12.56 ?  71  HIS B N   1 
ATOM   394 C  CA  . HIS B 2 16 ? 29.487 17.986 4.441   1.00 13.50 ?  71  HIS B CA  1 
ATOM   395 C  C   . HIS B 2 16 ? 30.577 17.292 3.644   1.00 13.09 ?  71  HIS B C   1 
ATOM   396 O  O   . HIS B 2 16 ? 31.332 17.975 2.951   1.00 14.55 ?  71  HIS B O   1 
ATOM   397 C  CB  . HIS B 2 16 ? 30.140 18.805 5.553   1.00 15.55 ?  71  HIS B CB  1 
ATOM   398 C  CG  . HIS B 2 16 ? 29.222 19.795 6.187   1.00 18.80 ?  71  HIS B CG  1 
ATOM   399 N  ND1 . HIS B 2 16 ? 29.488 20.377 7.407   1.00 24.73 ?  71  HIS B ND1 1 
ATOM   400 C  CD2 . HIS B 2 16 ? 28.037 20.305 5.777   1.00 22.69 ?  71  HIS B CD2 1 
ATOM   401 C  CE1 . HIS B 2 16 ? 28.508 21.204 7.721   1.00 25.68 ?  71  HIS B CE1 1 
ATOM   402 N  NE2 . HIS B 2 16 ? 27.614 21.178 6.749   1.00 23.45 ?  71  HIS B NE2 1 
ATOM   403 N  N   . GLN B 2 17 ? 30.689 15.972 3.723   1.00 12.57 ?  72  GLN B N   1 
ATOM   404 C  CA  . GLN B 2 17 ? 31.614 15.243 2.863   1.00 12.97 ?  72  GLN B CA  1 
ATOM   405 C  C   . GLN B 2 17 ? 31.071 15.035 1.458   1.00 14.08 ?  72  GLN B C   1 
ATOM   406 O  O   . GLN B 2 17 ? 31.738 14.397 0.638   1.00 16.92 ?  72  GLN B O   1 
ATOM   407 C  CB  . GLN B 2 17 ? 31.950 13.893 3.491   1.00 14.20 ?  72  GLN B CB  1 
ATOM   408 C  CG  . GLN B 2 17 ? 32.548 14.005 4.877   1.00 15.89 ?  72  GLN B CG  1 
ATOM   409 C  CD  . GLN B 2 17 ? 32.861 12.656 5.485   1.00 21.32 ?  72  GLN B CD  1 
ATOM   410 O  OE1 . GLN B 2 17 ? 32.392 12.330 6.574   1.00 27.75 ?  72  GLN B OE1 1 
ATOM   411 N  NE2 . GLN B 2 17 ? 33.660 11.861 4.783   1.00 26.18 ?  72  GLN B NE2 1 
ATOM   412 N  N   . GLN B 2 18 ? 29.882 15.550 1.167   1.00 12.27 ?  73  GLN B N   1 
ATOM   413 C  CA  . GLN B 2 18 ? 29.249 15.374 -0.129  1.00 11.98 ?  73  GLN B CA  1 
ATOM   414 C  C   . GLN B 2 18 ? 29.014 16.724 -0.797  1.00 12.15 ?  73  GLN B C   1 
ATOM   415 O  O   . GLN B 2 18 ? 28.889 17.755 -0.128  1.00 14.25 ?  73  GLN B O   1 
ATOM   416 C  CB  . GLN B 2 18 ? 27.917 14.642 0.038   1.00 12.01 ?  73  GLN B CB  1 
ATOM   417 C  CG  . GLN B 2 18 ? 28.042 13.339 0.803   1.00 11.60 ?  73  GLN B CG  1 
ATOM   418 C  CD  . GLN B 2 18 ? 26.771 12.543 0.786   1.00 12.04 ?  73  GLN B CD  1 
ATOM   419 O  OE1 . GLN B 2 18 ? 26.780 11.319 0.697   1.00 14.12 ?  73  GLN B OE1 1 
ATOM   420 N  NE2 . GLN B 2 18 ? 25.658 13.242 0.874   1.00 11.23 ?  73  GLN B NE2 1 
ATOM   421 N  N   . ASN B 2 19 ? 28.942 16.710 -2.129  1.00 12.44 ?  74  ASN B N   1 
ATOM   422 C  CA  . ASN B 2 19 ? 28.578 17.910 -2.858  1.00 12.24 ?  74  ASN B CA  1 
ATOM   423 C  C   . ASN B 2 19 ? 27.090 18.214 -2.676  1.00 11.62 ?  74  ASN B C   1 
ATOM   424 O  O   . ASN B 2 19 ? 26.271 17.298 -2.568  1.00 11.90 ?  74  ASN B O   1 
ATOM   425 C  CB  . ASN B 2 19 ? 28.859 17.730 -4.346  1.00 12.27 ?  74  ASN B CB  1 
ATOM   426 C  CG  . ASN B 2 19 ? 30.325 17.553 -4.648  1.00 13.13 ?  74  ASN B CG  1 
ATOM   427 O  OD1 . ASN B 2 19 ? 30.714 16.593 -5.296  1.00 14.73 ?  74  ASN B OD1 1 
ATOM   428 N  ND2 . ASN B 2 19 ? 31.143 18.484 -4.201  1.00 13.06 ?  74  ASN B ND2 1 
ATOM   429 N  N   . PRO B 2 20 ? 26.719 19.500 -2.686  1.00 12.01 ?  75  PRO B N   1 
ATOM   430 C  CA  . PRO B 2 20 ? 25.303 19.875 -2.521  1.00 12.84 ?  75  PRO B CA  1 
ATOM   431 C  C   . PRO B 2 20 ? 24.349 19.131 -3.430  1.00 12.45 ?  75  PRO B C   1 
ATOM   432 O  O   . PRO B 2 20 ? 23.288 18.691 -2.980  1.00 12.78 ?  75  PRO B O   1 
ATOM   433 C  CB  . PRO B 2 20 ? 25.317 21.380 -2.817  1.00 14.96 ?  75  PRO B CB  1 
ATOM   434 C  CG  . PRO B 2 20 ? 26.683 21.818 -2.399  1.00 15.39 ?  75  PRO B CG  1 
ATOM   435 C  CD  . PRO B 2 20 ? 27.602 20.678 -2.729  1.00 13.30 ?  75  PRO B CD  1 
ATOM   436 N  N   . GLN B 2 21 ? 24.705 18.970 -4.696  1.00 12.08 ?  76  GLN B N   1 
ATOM   437 C  CA  . GLN B 2 21 ? 23.820 18.337 -5.658  1.00 13.30 ?  76  GLN B CA  1 
ATOM   438 C  C   . GLN B 2 21 ? 23.789 16.813 -5.531  1.00 12.39 ?  76  GLN B C   1 
ATOM   439 O  O   . GLN B 2 21 ? 23.068 16.161 -6.289  1.00 14.52 ?  76  GLN B O   1 
ATOM   440 C  CB  . GLN B 2 21 ? 24.113 18.841 -7.079  1.00 14.20 ?  76  GLN B CB  1 
ATOM   441 C  CG  . GLN B 2 21 ? 25.448 18.438 -7.649  1.00 13.46 ?  76  GLN B CG  1 
ATOM   442 C  CD  . GLN B 2 21 ? 26.619 19.334 -7.267  1.00 12.48 ?  76  GLN B CD  1 
ATOM   443 O  OE1 . GLN B 2 21 ? 26.716 19.903 -6.181  1.00 12.50 ?  76  GLN B OE1 1 
ATOM   444 N  NE2 . GLN B 2 21 ? 27.550 19.413 -8.171  1.00 12.23 ?  76  GLN B NE2 1 
ATOM   445 N  N   . CYS B 2 22 ? 24.530 16.237 -4.577  1.00 11.94 ?  77  CYS B N   1 
ATOM   446 C  CA  . CYS B 2 22 ? 24.392 14.834 -4.197  1.00 12.04 ?  77  CYS B CA  1 
ATOM   447 C  C   . CYS B 2 22 ? 23.601 14.622 -2.913  1.00 11.36 ?  77  CYS B C   1 
ATOM   448 O  O   . CYS B 2 22 ? 23.200 13.486 -2.636  1.00 12.58 ?  77  CYS B O   1 
ATOM   449 C  CB  . CYS B 2 22 ? 25.770 14.192 -3.989  1.00 12.45 ?  77  CYS B CB  1 
ATOM   450 S  SG  . CYS B 2 22 ? 26.743 13.927 -5.483  1.00 13.26 ?  77  CYS B SG  1 
ATOM   451 N  N   . THR B 2 23 ? 23.388 15.669 -2.118  1.00 10.68 ?  78  THR B N   1 
ATOM   452 C  CA  . THR B 2 23 ? 22.896 15.482 -0.757  1.00 10.78 ?  78  THR B CA  1 
ATOM   453 C  C   . THR B 2 23 ? 21.495 14.861 -0.729  1.00 10.27 ?  78  THR B C   1 
ATOM   454 O  O   . THR B 2 23 ? 21.254 13.900 0.007   1.00 11.21 ?  78  THR B O   1 
ATOM   455 C  CB  . THR B 2 23 ? 22.999 16.804 0.017   1.00 12.92 ?  78  THR B CB  1 
ATOM   456 O  OG1 . THR B 2 23 ? 24.377 17.067 0.348   1.00 14.86 ?  78  THR B OG1 1 
ATOM   457 C  CG2 . THR B 2 23 ? 22.178 16.763 1.280   1.00 14.09 ?  78  THR B CG2 1 
ATOM   458 N  N   . CYS B 2 24 ? 20.564 15.367 -1.543  1.00 10.66 ?  79  CYS B N   1 
ATOM   459 C  CA  . CYS B 2 24 ? 19.199 14.847 -1.467  1.00 10.93 ?  79  CYS B CA  1 
ATOM   460 C  C   . CYS B 2 24 ? 19.110 13.401 -1.945  1.00 11.37 ?  79  CYS B C   1 
ATOM   461 O  O   . CYS B 2 24 ? 18.409 12.586 -1.335  1.00 11.79 ?  79  CYS B O   1 
ATOM   462 C  CB  . CYS B 2 24 ? 18.231 15.751 -2.226  1.00 11.49 ?  79  CYS B CB  1 
ATOM   463 S  SG  . CYS B 2 24 ? 18.032 17.354 -1.440  1.00 12.29 ?  79  CYS B SG  1 
ATOM   464 N  N   . SER B 2 25 ? 19.819 13.064 -3.026  1.00 11.80 ?  80  SER B N   1 
ATOM   465 C  CA  . SER B 2 25 ? 19.809 11.692 -3.525  1.00 13.10 ?  80  SER B CA  1 
ATOM   466 C  C   . SER B 2 25 ? 20.367 10.731 -2.483  1.00 11.89 ?  80  SER B C   1 
ATOM   467 O  O   . SER B 2 25 ? 19.810 9.650  -2.254  1.00 12.60 ?  80  SER B O   1 
ATOM   468 C  CB  . SER B 2 25 ? 20.608 11.610 -4.829  1.00 15.13 ?  80  SER B CB  1 
ATOM   469 O  OG  . SER B 2 25 ? 20.633 10.290 -5.349  1.00 22.65 ?  80  SER B OG  1 
ATOM   470 N  N   . THR B 2 26 ? 21.461 11.115 -1.825  1.00 11.07 ?  81  THR B N   1 
ATOM   471 C  CA  . THR B 2 26 ? 22.052 10.227 -0.832  1.00 10.74 ?  81  THR B CA  1 
ATOM   472 C  C   . THR B 2 26 ? 21.209 10.140 0.433   1.00 10.38 ?  81  THR B C   1 
ATOM   473 O  O   . THR B 2 26 ? 21.175 9.085  1.073   1.00 11.02 ?  81  THR B O   1 
ATOM   474 C  CB  . THR B 2 26 ? 23.488 10.640 -0.499  1.00 12.02 ?  81  THR B CB  1 
ATOM   475 O  OG1 . THR B 2 26 ? 23.502 11.959 0.057   1.00 12.18 ?  81  THR B OG1 1 
ATOM   476 C  CG2 . THR B 2 26 ? 24.377 10.581 -1.745  1.00 12.95 ?  81  THR B CG2 1 
ATOM   477 N  N   . LEU B 2 27 ? 20.521 11.219 0.806   1.00 10.76 ?  82  LEU B N   1 
ATOM   478 C  CA  . LEU B 2 27 ? 19.633 11.150 1.961   1.00 10.73 ?  82  LEU B CA  1 
ATOM   479 C  C   . LEU B 2 27 ? 18.425 10.265 1.689   1.00 11.41 ?  82  LEU B C   1 
ATOM   480 O  O   . LEU B 2 27 ? 17.943 9.584  2.599   1.00 12.71 ?  82  LEU B O   1 
ATOM   481 C  CB  . LEU B 2 27 ? 19.211 12.553 2.388   1.00 10.79 ?  82  LEU B CB  1 
ATOM   482 C  CG  . LEU B 2 27 ? 20.259 13.266 3.251   1.00 11.45 ?  82  LEU B CG  1 
ATOM   483 C  CD1 . LEU B 2 27 ? 19.950 14.744 3.341   1.00 12.07 ?  82  LEU B CD1 1 
ATOM   484 C  CD2 . LEU B 2 27 ? 20.340 12.649 4.639   1.00 13.01 ?  82  LEU B CD2 1 
ATOM   485 N  N   . ARG B 2 28 ? 17.929 10.260 0.449   1.00 11.89 ?  83  ARG B N   1 
ATOM   486 C  CA  . ARG B 2 28 ? 16.862 9.334  0.081   1.00 12.62 ?  83  ARG B CA  1 
ATOM   487 C  C   . ARG B 2 28 ? 17.338 7.892  0.199   1.00 11.84 ?  83  ARG B C   1 
ATOM   488 O  O   . ARG B 2 28 ? 16.622 7.031  0.722   1.00 12.42 ?  83  ARG B O   1 
ATOM   489 C  CB  . ARG B 2 28 ? 16.390 9.648  -1.343  1.00 15.13 ?  83  ARG B CB  1 
ATOM   490 C  CG  . ARG B 2 28 ? 15.534 8.591  -2.004  1.00 18.36 ?  83  ARG B CG  1 
ATOM   491 C  CD  . ARG B 2 28 ? 14.097 8.788  -1.680  1.00 19.63 ?  83  ARG B CD  1 
ATOM   492 N  NE  . ARG B 2 28 ? 13.268 7.926  -2.504  1.00 20.97 ?  83  ARG B NE  1 
ATOM   493 C  CZ  . ARG B 2 28 ? 11.952 7.860  -2.401  1.00 21.80 ?  83  ARG B CZ  1 
ATOM   494 N  NH1 . ARG B 2 28 ? 11.296 8.587  -1.512  1.00 23.99 ?  83  ARG B NH1 1 
ATOM   495 N  NH2 . ARG B 2 28 ? 11.280 7.048  -3.210  1.00 22.30 ?  83  ARG B NH2 1 
ATOM   496 N  N   . ARG B 2 29 ? 18.562 7.618  -0.264  1.00 11.55 ?  84  ARG B N   1 
ATOM   497 C  CA  . ARG B 2 29 ? 19.137 6.286  -0.115  1.00 12.09 ?  84  ARG B CA  1 
ATOM   498 C  C   . ARG B 2 29 ? 19.283 5.912  1.356   1.00 11.53 ?  84  ARG B C   1 
ATOM   499 O  O   . ARG B 2 29 ? 18.970 4.784  1.757   1.00 12.54 ?  84  ARG B O   1 
ATOM   500 C  CB  . ARG B 2 29 ? 20.494 6.240  -0.823  1.00 13.16 ?  84  ARG B CB  1 
ATOM   501 C  CG  . ARG B 2 29 ? 21.180 4.893  -0.768  1.00 16.46 ?  84  ARG B CG  1 
ATOM   502 C  CD  . ARG B 2 29 ? 22.428 4.869  -1.627  1.00 17.76 ?  84  ARG B CD  1 
ATOM   503 N  NE  . ARG B 2 29 ? 23.173 3.634  -1.427  1.00 19.49 ?  84  ARG B NE  1 
ATOM   504 C  CZ  . ARG B 2 29 ? 24.346 3.373  -1.984  1.00 20.88 ?  84  ARG B CZ  1 
ATOM   505 N  NH1 . ARG B 2 29 ? 24.924 4.232  -2.808  1.00 23.73 ?  84  ARG B NH1 1 
ATOM   506 N  NH2 . ARG B 2 29 ? 24.959 2.228  -1.700  1.00 22.35 ?  84  ARG B NH2 1 
ATOM   507 N  N   . ALA B 2 30 ? 19.744 6.856  2.177   1.00 11.79 ?  85  ALA B N   1 
ATOM   508 C  CA  . ALA B 2 30 ? 19.896 6.601  3.607   1.00 12.37 ?  85  ALA B CA  1 
ATOM   509 C  C   . ALA B 2 30 ? 18.551 6.315  4.266   1.00 11.74 ?  85  ALA B C   1 
ATOM   510 O  O   . ALA B 2 30 ? 18.445 5.434  5.129   1.00 12.14 ?  85  ALA B O   1 
ATOM   511 C  CB  . ALA B 2 30 ? 20.565 7.807  4.269   1.00 12.47 ?  85  ALA B CB  1 
ATOM   512 N  N   . ALA B 2 31 ? 17.514 7.063  3.877   1.00 11.86 ?  86  ALA B N   1 
ATOM   513 C  CA  . ALA B 2 31 ? 16.184 6.845  4.436   1.00 11.71 ?  86  ALA B CA  1 
ATOM   514 C  C   . ALA B 2 31 ? 15.646 5.471  4.061   1.00 11.09 ?  86  ALA B C   1 
ATOM   515 O  O   . ALA B 2 31 ? 15.086 4.763  4.908   1.00 11.71 ?  86  ALA B O   1 
ATOM   516 C  CB  . ALA B 2 31 ? 15.232 7.947  3.969   1.00 12.64 ?  86  ALA B CB  1 
ATOM   517 N  N   . MET B 2 32 ? 15.799 5.083  2.793   1.00 11.31 ?  87  MET B N   1 
ATOM   518 C  CA  . MET B 2 32 ? 15.359 3.756  2.380   1.00 11.34 ?  87  MET B CA  1 
ATOM   519 C  C   . MET B 2 32 ? 16.094 2.671  3.148   1.00 11.40 ?  87  MET B C   1 
ATOM   520 O  O   . MET B 2 32 ? 15.497 1.662  3.528   1.00 12.24 ?  87  MET B O   1 
ATOM   521 C  CB  . MET B 2 32 ? 15.565 3.558  0.881   1.00 13.67 ?  87  MET B CB  1 
ATOM   522 C  CG  . MET B 2 32 ? 14.635 4.342  -0.016  1.00 13.67 ?  87  MET B CG  1 
ATOM   523 S  SD  . MET B 2 32 ? 15.057 3.991  -1.735  1.00 58.48 ?  87  MET B SD  1 
ATOM   524 C  CE  . MET B 2 32 ? 13.625 3.072  -2.283  1.00 49.38 ?  87  MET B CE  1 
ATOM   525 N  N   . ALA B 2 33 ? 17.394 2.867  3.384   1.00 11.43 ?  88  ALA B N   1 
ATOM   526 C  CA  . ALA B 2 33 ? 18.189 1.884  4.111   1.00 11.90 ?  88  ALA B CA  1 
ATOM   527 C  C   . ALA B 2 33 ? 17.683 1.706  5.539   1.00 12.10 ?  88  ALA B C   1 
ATOM   528 O  O   . ALA B 2 33 ? 17.496 0.575  6.003   1.00 12.29 ?  88  ALA B O   1 
ATOM   529 C  CB  . ALA B 2 33 ? 19.665 2.295  4.091   1.00 12.41 ?  88  ALA B CB  1 
ATOM   530 N  N   . VAL B 2 34 ? 17.436 2.821  6.244   1.00 12.93 ?  89  VAL B N   1 
ATOM   531 C  CA  . VAL B 2 34 ? 16.883 2.775  7.605   1.00 14.91 ?  89  VAL B CA  1 
ATOM   532 C  C   . VAL B 2 34 ? 15.530 2.097  7.611   1.00 13.74 ?  89  VAL B C   1 
ATOM   533 O  O   . VAL B 2 34 ? 15.246 1.240  8.457   1.00 14.33 ?  89  VAL B O   1 
ATOM   534 C  CB  . VAL B 2 34 ? 16.741 4.194  8.188   1.00 16.96 ?  89  VAL B CB  1 
ATOM   535 C  CG1 . VAL B 2 34 ? 15.929 4.164  9.500   1.00 15.04 ?  89  VAL B CG1 1 
ATOM   536 C  CG2 . VAL B 2 34 ? 18.076 4.801  8.413   1.00 16.51 ?  89  VAL B CG2 1 
ATOM   537 N  N   . ARG B 2 35 ? 14.649 2.535  6.715   1.00 14.31 ?  90  ARG B N   1 
ATOM   538 C  CA  . ARG B 2 35 ? 13.287 2.027  6.708   1.00 14.40 ?  90  ARG B CA  1 
ATOM   539 C  C   . ARG B 2 35 ? 13.285 0.513  6.577   1.00 14.57 ?  90  ARG B C   1 
ATOM   540 O  O   . ARG B 2 35 ? 12.576 -0.183 7.314   1.00 15.06 ?  90  ARG B O   1 
ATOM   541 C  CB  . ARG B 2 35 ? 12.507 2.692  5.571   1.00 15.66 ?  90  ARG B CB  1 
ATOM   542 C  CG  . ARG B 2 35 ? 10.993 2.582  5.664   1.00 17.84 ?  90  ARG B CG  1 
ATOM   543 C  CD  . ARG B 2 35 ? 10.479 1.291  5.052   1.00 20.25 ?  90  ARG B CD  1 
ATOM   544 N  NE  . ARG B 2 35 ? 9.031  1.301  4.885   1.00 21.23 ?  90  ARG B NE  1 
ATOM   545 C  CZ  . ARG B 2 35 ? 8.409  1.741  3.801   1.00 23.80 ?  90  ARG B CZ  1 
ATOM   546 N  NH1 . ARG B 2 35 ? 9.079  2.226  2.769   1.00 24.26 ?  90  ARG B NH1 1 
ATOM   547 N  NH2 . ARG B 2 35 ? 7.080  1.693  3.750   1.00 23.79 ?  90  ARG B NH2 1 
ATOM   548 N  N   . THR B 2 36 ? 14.109 -0.023 5.675   1.00 13.21 ?  91  THR B N   1 
ATOM   549 C  CA  . THR B 2 36 ? 14.095 -1.466 5.473   1.00 13.83 ?  91  THR B CA  1 
ATOM   550 C  C   . THR B 2 36 ? 14.883 -2.207 6.543   1.00 13.27 ?  91  THR B C   1 
ATOM   551 O  O   . THR B 2 36 ? 14.405 -3.215 7.067   1.00 14.34 ?  91  THR B O   1 
ATOM   552 C  CB  . THR B 2 36 ? 14.566 -1.845 4.072   1.00 17.67 ?  91  THR B CB  1 
ATOM   553 O  OG1 . THR B 2 36 ? 14.857 -3.245 4.037   1.00 22.77 ?  91  THR B OG1 1 
ATOM   554 C  CG2 . THR B 2 36 ? 15.784 -1.140 3.750   1.00 17.56 ?  91  THR B CG2 1 
ATOM   555 N  N   . ARG B 2 37 ? 16.076 -1.724 6.889   1.00 13.63 ?  92  ARG B N   1 
ATOM   556 C  CA  . ARG B 2 37 ? 16.888 -2.430 7.872   1.00 14.73 ?  92  ARG B CA  1 
ATOM   557 C  C   . ARG B 2 37 ? 16.186 -2.502 9.223   1.00 15.94 ?  92  ARG B C   1 
ATOM   558 O  O   . ARG B 2 37 ? 16.262 -3.524 9.914   1.00 17.22 ?  92  ARG B O   1 
ATOM   559 C  CB  . ARG B 2 37 ? 18.244 -1.739 7.993   1.00 16.31 ?  92  ARG B CB  1 
ATOM   560 C  CG  . ARG B 2 37 ? 19.368 -2.648 8.392   1.00 16.16 ?  92  ARG B CG  1 
ATOM   561 C  CD  . ARG B 2 37 ? 20.706 -1.976 8.218   1.00 12.64 ?  92  ARG B CD  1 
ATOM   562 N  NE  . ARG B 2 37 ? 20.783 -0.738 8.981   1.00 12.59 ?  92  ARG B NE  1 
ATOM   563 C  CZ  . ARG B 2 37 ? 20.899 0.471  8.450   1.00 11.66 ?  92  ARG B CZ  1 
ATOM   564 N  NH1 . ARG B 2 37 ? 21.077 0.643  7.150   1.00 10.79 ?  92  ARG B NH1 1 
ATOM   565 N  NH2 . ARG B 2 37 ? 20.830 1.534  9.244   1.00 13.30 ?  92  ARG B NH2 1 
ATOM   566 N  N   . GLN B 2 38 ? 15.491 -1.437 9.610   1.00 15.86 ?  93  GLN B N   1 
ATOM   567 C  CA  . GLN B 2 38 ? 14.798 -1.388 10.891  1.00 17.45 ?  93  GLN B CA  1 
ATOM   568 C  C   . GLN B 2 38 ? 13.352 -1.865 10.816  1.00 17.58 ?  93  GLN B C   1 
ATOM   569 O  O   . GLN B 2 38 ? 12.680 -1.921 11.853  1.00 20.01 ?  93  GLN B O   1 
ATOM   570 C  CB  . GLN B 2 38 ? 14.850 0.030  11.475  1.00 17.59 ?  93  GLN B CB  1 
ATOM   571 C  CG  . GLN B 2 38 ? 16.247 0.490  11.874  1.00 21.70 ?  93  GLN B CG  1 
ATOM   572 C  CD  . GLN B 2 38 ? 16.768 -0.204 13.123  1.00 22.37 ?  93  GLN B CD  1 
ATOM   573 O  OE1 . GLN B 2 38 ? 16.027 -0.898 13.820  1.00 21.44 ?  93  GLN B OE1 1 
ATOM   574 N  NE2 . GLN B 2 38 ? 18.049 -0.010 13.415  1.00 23.25 ?  93  GLN B NE2 1 
ATOM   575 N  N   . GLY B 2 39 ? 12.857 -2.205 9.631   1.00 17.78 ?  94  GLY B N   1 
ATOM   576 C  CA  . GLY B 2 39 ? 11.486 -2.677 9.512   1.00 19.76 ?  94  GLY B CA  1 
ATOM   577 C  C   . GLY B 2 39 ? 10.450 -1.652 9.917   1.00 18.87 ?  94  GLY B C   1 
ATOM   578 O  O   . GLY B 2 39 ? 9.425  -2.009 10.514  1.00 20.07 ?  94  GLY B O   1 
ATOM   579 N  N   . ILE B 2 40 ? 10.694 -0.380 9.610   1.00 17.79 ?  95  ILE B N   1 
ATOM   580 C  CA  . ILE B 2 40 ? 9.730  0.667  9.929   1.00 17.94 ?  95  ILE B CA  1 
ATOM   581 C  C   . ILE B 2 40 ? 8.554  0.559  8.967   1.00 18.96 ?  95  ILE B C   1 
ATOM   582 O  O   . ILE B 2 40 ? 8.723  0.667  7.747   1.00 19.98 ?  95  ILE B O   1 
ATOM   583 C  CB  . ILE B 2 40 ? 10.378 2.055  9.862   1.00 17.86 ?  95  ILE B CB  1 
ATOM   584 C  CG1 . ILE B 2 40 ? 11.633 2.115  10.738  1.00 18.98 ?  95  ILE B CG1 1 
ATOM   585 C  CG2 . ILE B 2 40 ? 9.379  3.121  10.282  1.00 18.19 ?  95  ILE B CG2 1 
ATOM   586 C  CD1 . ILE B 2 40 ? 11.379 1.812  12.192  1.00 21.70 ?  95  ILE B CD1 1 
ATOM   587 N  N   . SER B 2 41 ? 7.353  0.355  9.514   1.00 20.77 ?  96  SER B N   1 
ATOM   588 C  CA  . SER B 2 41 ? 6.175  0.124  8.683   1.00 23.11 ?  96  SER B CA  1 
ATOM   589 C  C   . SER B 2 41 ? 4.974  0.985  9.066   1.00 20.64 ?  96  SER B C   1 
ATOM   590 O  O   . SER B 2 41 ? 4.111  1.246  8.222   1.00 23.31 ?  96  SER B O   1 
ATOM   591 C  CB  . SER B 2 41 ? 5.786  -1.357 8.696   1.00 26.49 ?  96  SER B CB  1 
ATOM   592 O  OG  . SER B 2 41 ? 6.675  -2.128 7.906   1.00 30.21 ?  96  SER B OG  1 
ATOM   593 N  N   . ALA B 2 42 ? 4.892  1.417  10.325  1.00 19.91 ?  97  ALA B N   1 
ATOM   594 C  CA  . ALA B 2 42 ? 3.775  2.256  10.749  1.00 20.00 ?  97  ALA B CA  1 
ATOM   595 C  C   . ALA B 2 42 ? 3.765  3.541  9.931   1.00 19.70 ?  97  ALA B C   1 
ATOM   596 O  O   . ALA B 2 42 ? 4.800  4.190  9.779   1.00 18.45 ?  97  ALA B O   1 
ATOM   597 C  CB  . ALA B 2 42 ? 3.910  2.583  12.235  1.00 20.76 ?  97  ALA B CB  1 
ATOM   598 N  N   . SER B 2 43 ? 2.593  3.909  9.406   1.00 19.80 ?  98  SER B N   1 
ATOM   599 C  CA  . SER B 2 43 ? 2.531  4.943  8.372   1.00 20.34 ?  98  SER B CA  1 
ATOM   600 C  C   . SER B 2 43 ? 3.136  6.263  8.842   1.00 18.20 ?  98  SER B C   1 
ATOM   601 O  O   . SER B 2 43 ? 3.925  6.886  8.121   1.00 18.06 ?  98  SER B O   1 
ATOM   602 C  CB  . SER B 2 43 ? 1.089  5.138  7.899   1.00 22.76 ?  98  SER B CB  1 
ATOM   603 O  OG  . SER B 2 43 ? 0.620  3.993  7.208   1.00 27.22 ?  98  SER B OG  1 
ATOM   604 N  N   . SER B 2 44 ? 2.772  6.713  10.044  1.00 17.54 ?  99  SER B N   1 
ATOM   605 C  CA  . SER B 2 44 ? 3.281  7.992  10.531  1.00 17.01 ?  99  SER B CA  1 
ATOM   606 C  C   . SER B 2 44 ? 4.789  7.941  10.750  1.00 15.41 ?  99  SER B C   1 
ATOM   607 O  O   . SER B 2 44 ? 5.487  8.933  10.506  1.00 14.82 ?  99  SER B O   1 
ATOM   608 C  CB  . SER B 2 44 ? 2.552  8.410  11.808  1.00 18.20 ?  99  SER B CB  1 
ATOM   609 O  OG  . SER B 2 44 ? 2.799  7.488  12.851  1.00 21.86 ?  99  SER B OG  1 
ATOM   610 N  N   . GLN B 2 45 ? 5.308  6.794  11.206  1.00 14.86 ?  100 GLN B N   1 
ATOM   611 C  CA  . GLN B 2 45 ? 6.754  6.652  11.375  1.00 13.96 ?  100 GLN B CA  1 
ATOM   612 C  C   . GLN B 2 45 ? 7.475  6.701  10.035  1.00 13.36 ?  100 GLN B C   1 
ATOM   613 O  O   . GLN B 2 45 ? 8.525  7.341  9.913   1.00 12.58 ?  100 GLN B O   1 
ATOM   614 C  CB  . GLN B 2 45 ? 7.096  5.351  12.099  1.00 14.94 ?  100 GLN B CB  1 
ATOM   615 C  CG  . GLN B 2 45 ? 6.620  5.304  13.537  1.00 15.78 ?  100 GLN B CG  1 
ATOM   616 C  CD  . GLN B 2 45 ? 7.163  4.108  14.296  1.00 18.27 ?  100 GLN B CD  1 
ATOM   617 O  OE1 . GLN B 2 45 ? 7.771  3.209  13.715  1.00 21.31 ?  100 GLN B OE1 1 
ATOM   618 N  NE2 . GLN B 2 45 ? 6.954  4.098  15.604  1.00 21.34 ?  100 GLN B NE2 1 
ATOM   619 N  N   . VAL B 2 46 ? 6.934  6.020  9.024   1.00 13.82 ?  101 VAL B N   1 
ATOM   620 C  CA  . VAL B 2 46 ? 7.556  6.023  7.703   1.00 13.23 ?  101 VAL B CA  1 
ATOM   621 C  C   . VAL B 2 46 ? 7.557  7.430  7.119   1.00 13.02 ?  101 VAL B C   1 
ATOM   622 O  O   . VAL B 2 46 ? 8.562  7.893  6.567   1.00 12.53 ?  101 VAL B O   1 
ATOM   623 C  CB  . VAL B 2 46 ? 6.848  5.016  6.779   1.00 15.37 ?  101 VAL B CB  1 
ATOM   624 C  CG1 . VAL B 2 46 ? 7.410  5.100  5.379   1.00 17.47 ?  101 VAL B CG1 1 
ATOM   625 C  CG2 . VAL B 2 46 ? 6.975  3.600  7.328   1.00 16.22 ?  101 VAL B CG2 1 
ATOM   626 N  N   . GLN B 2 47 ? 6.425  8.129  7.221   1.00 12.75 ?  102 GLN B N   1 
ATOM   627 C  CA  . GLN B 2 47 ? 6.359  9.497  6.717   1.00 12.86 ?  102 GLN B CA  1 
ATOM   628 C  C   . GLN B 2 47 ? 7.354  10.400 7.437   1.00 11.60 ?  102 GLN B C   1 
ATOM   629 O  O   . GLN B 2 47 ? 8.067  11.186 6.802   1.00 11.43 ?  102 GLN B O   1 
ATOM   630 C  CB  . GLN B 2 47 ? 4.934  10.028 6.850   1.00 14.81 ?  102 GLN B CB  1 
ATOM   631 C  CG  . GLN B 2 47 ? 3.941  9.337  5.927   1.00 18.74 ?  102 GLN B CG  1 
ATOM   632 C  CD  . GLN B 2 47 ? 2.510  9.682  6.257   1.00 21.49 ?  102 GLN B CD  1 
ATOM   633 O  OE1 . GLN B 2 47 ? 2.252  10.542 7.096   1.00 23.73 ?  102 GLN B OE1 1 
ATOM   634 N  NE2 . GLN B 2 47 ? 1.572  9.009  5.606   1.00 22.33 ?  102 GLN B NE2 1 
ATOM   635 N  N   . ARG B 2 48 ? 7.421  10.295 8.766   1.00 11.14 ?  103 ARG B N   1 
ATOM   636 C  CA  . ARG B 2 48 ? 8.336  11.138 9.527   1.00 10.69 ?  103 ARG B CA  1 
ATOM   637 C  C   . ARG B 2 48 ? 9.797  10.801 9.221   1.00 10.17 ?  103 ARG B C   1 
ATOM   638 O  O   . ARG B 2 48 ? 10.649 11.695 9.201   1.00 10.36 ?  103 ARG B O   1 
ATOM   639 C  CB  . ARG B 2 48 ? 8.037  11.006 11.024  1.00 11.01 ?  103 ARG B CB  1 
ATOM   640 C  CG  . ARG B 2 48 ? 8.843  11.937 11.897  1.00 11.12 ?  103 ARG B CG  1 
ATOM   641 C  CD  . ARG B 2 48 ? 8.370  11.910 13.343  1.00 11.79 ?  103 ARG B CD  1 
ATOM   642 N  NE  . ARG B 2 48 ? 9.185  12.783 14.180  1.00 12.03 ?  103 ARG B NE  1 
ATOM   643 C  CZ  . ARG B 2 48 ? 8.955  14.075 14.374  1.00 11.33 ?  103 ARG B CZ  1 
ATOM   644 N  NH1 . ARG B 2 48 ? 7.861  14.660 13.907  1.00 12.14 ?  103 ARG B NH1 1 
ATOM   645 N  NH2 . ARG B 2 48 ? 9.845  14.799 15.048  1.00 12.01 ?  103 ARG B NH2 1 
ATOM   646 N  N   . LEU B 2 49 ? 10.084 9.523  8.966   1.00 10.69 ?  104 LEU B N   1 
ATOM   647 C  CA  . LEU B 2 49 ? 11.418 9.081  8.577   1.00 10.56 ?  104 LEU B CA  1 
ATOM   648 C  C   . LEU B 2 49 ? 11.885 9.815  7.327   1.00 10.40 ?  104 LEU B C   1 
ATOM   649 O  O   . LEU B 2 49 ? 12.955 10.440 7.309   1.00 10.46 ?  104 LEU B O   1 
ATOM   650 C  CB  . LEU B 2 49 ? 11.362 7.567  8.345   1.00 11.70 ?  104 LEU B CB  1 
ATOM   651 C  CG  . LEU B 2 49 ? 12.630 6.742  8.147   1.00 12.87 ?  104 LEU B CG  1 
ATOM   652 C  CD1 . LEU B 2 49 ? 12.321 5.271  8.394   1.00 15.32 ?  104 LEU B CD1 1 
ATOM   653 C  CD2 . LEU B 2 49 ? 13.202 6.923  6.755   1.00 14.34 ?  104 LEU B CD2 1 
ATOM   654 N  N   . PHE B 2 50 ? 11.086 9.742  6.264   1.00 10.63 ?  105 PHE B N   1 
ATOM   655 C  CA  . PHE B 2 50 ? 11.470 10.382 5.014   1.00 10.85 ?  105 PHE B CA  1 
ATOM   656 C  C   . PHE B 2 50 ? 11.474 11.902 5.134   1.00 10.15 ?  105 PHE B C   1 
ATOM   657 O  O   . PHE B 2 50 ? 12.340 12.565 4.554   1.00 10.37 ?  105 PHE B O   1 
ATOM   658 C  CB  . PHE B 2 50 ? 10.601 9.881  3.856   1.00 11.37 ?  105 PHE B CB  1 
ATOM   659 C  CG  . PHE B 2 50 ? 10.996 8.513  3.374   1.00 12.18 ?  105 PHE B CG  1 
ATOM   660 C  CD1 . PHE B 2 50 ? 10.473 7.369  3.954   1.00 14.52 ?  105 PHE B CD1 1 
ATOM   661 C  CD2 . PHE B 2 50 ? 11.926 8.371  2.358   1.00 13.24 ?  105 PHE B CD2 1 
ATOM   662 C  CE1 . PHE B 2 50 ? 10.858 6.111  3.512   1.00 16.85 ?  105 PHE B CE1 1 
ATOM   663 C  CE2 . PHE B 2 50 ? 12.313 7.119  1.909   1.00 14.18 ?  105 PHE B CE2 1 
ATOM   664 C  CZ  . PHE B 2 50 ? 11.778 5.989  2.488   1.00 15.33 ?  105 PHE B CZ  1 
ATOM   665 N  N   . GLU B 2 51 ? 10.537 12.472 5.897   1.00 9.80  ?  106 GLU B N   1 
ATOM   666 C  CA  . GLU B 2 51 ? 10.531 13.921 6.084   1.00 9.92  ?  106 GLU B CA  1 
ATOM   667 C  C   . GLU B 2 51 ? 11.786 14.396 6.808   1.00 9.24  ?  106 GLU B C   1 
ATOM   668 O  O   . GLU B 2 51 ? 12.380 15.417 6.441   1.00 9.79  ?  106 GLU B O   1 
ATOM   669 C  CB  . GLU B 2 51 ? 9.287  14.358 6.863   1.00 9.89  ?  106 GLU B CB  1 
ATOM   670 C  CG  . GLU B 2 51 ? 9.268  15.848 7.106   1.00 10.38 ?  106 GLU B CG  1 
ATOM   671 C  CD  . GLU B 2 51 ? 7.996  16.284 7.758   1.00 11.11 ?  106 GLU B CD  1 
ATOM   672 O  OE1 . GLU B 2 51 ? 7.029  16.478 7.000   1.00 11.79 ?  106 GLU B OE1 1 
ATOM   673 O  OE2 . GLU B 2 51 ? 7.950  16.393 9.003   1.00 11.40 ?  106 GLU B OE2 1 
ATOM   674 N  N   . THR B 2 52 ? 12.177 13.683 7.865   1.00 9.78  ?  107 THR B N   1 
ATOM   675 C  CA  . THR B 2 52 ? 13.379 14.053 8.597   1.00 9.92  ?  107 THR B CA  1 
ATOM   676 C  C   . THR B 2 52 ? 14.586 14.065 7.667   1.00 9.77  ?  107 THR B C   1 
ATOM   677 O  O   . THR B 2 52 ? 15.398 15.001 7.692   1.00 10.25 ?  107 THR B O   1 
ATOM   678 C  CB  . THR B 2 52 ? 13.597 13.081 9.762   1.00 10.52 ?  107 THR B CB  1 
ATOM   679 O  OG1 . THR B 2 52 ? 12.515 13.186 10.690  1.00 10.87 ?  107 THR B OG1 1 
ATOM   680 C  CG2 . THR B 2 52 ? 14.875 13.404 10.502  1.00 11.59 ?  107 THR B CG2 1 
ATOM   681 N  N   . ALA B 2 53 ? 14.710 13.028 6.837   1.00 10.07 ?  108 ALA B N   1 
ATOM   682 C  CA  . ALA B 2 53 ? 15.814 12.965 5.890   1.00 10.15 ?  108 ALA B CA  1 
ATOM   683 C  C   . ALA B 2 53 ? 15.793 14.150 4.934   1.00 10.43 ?  108 ALA B C   1 
ATOM   684 O  O   . ALA B 2 53 ? 16.830 14.775 4.685   1.00 11.75 ?  108 ALA B O   1 
ATOM   685 C  CB  . ALA B 2 53 ? 15.777 11.636 5.134   1.00 11.01 ?  108 ALA B CB  1 
ATOM   686 N  N   A ARG B 2 54 ? 14.617 14.493 4.407   0.56 10.37 ?  109 ARG B N   1 
ATOM   687 N  N   B ARG B 2 54 ? 14.613 14.478 4.392   0.44 11.16 ?  109 ARG B N   1 
ATOM   688 C  CA  A ARG B 2 54 ? 14.541 15.579 3.438   0.56 10.89 ?  109 ARG B CA  1 
ATOM   689 C  CA  B ARG B 2 54 ? 14.515 15.582 3.442   0.44 11.05 ?  109 ARG B CA  1 
ATOM   690 C  C   A ARG B 2 54 ? 14.829 16.941 4.054   0.56 11.97 ?  109 ARG B C   1 
ATOM   691 C  C   B ARG B 2 54 ? 14.922 16.907 4.071   0.44 8.51  ?  109 ARG B C   1 
ATOM   692 O  O   A ARG B 2 54 ? 15.223 17.864 3.332   0.56 11.56 ?  109 ARG B O   1 
ATOM   693 O  O   B ARG B 2 54 ? 15.487 17.771 3.390   0.44 9.77  ?  109 ARG B O   1 
ATOM   694 C  CB  A ARG B 2 54 ? 13.167 15.594 2.772   0.56 11.43 ?  109 ARG B CB  1 
ATOM   695 C  CB  B ARG B 2 54 ? 13.089 15.695 2.879   0.44 10.57 ?  109 ARG B CB  1 
ATOM   696 C  CG  A ARG B 2 54 ? 12.918 14.424 1.839   0.56 12.08 ?  109 ARG B CG  1 
ATOM   697 C  CG  B ARG B 2 54 ? 12.621 14.502 2.046   0.44 12.02 ?  109 ARG B CG  1 
ATOM   698 C  CD  A ARG B 2 54 ? 11.476 14.388 1.371   0.56 13.95 ?  109 ARG B CD  1 
ATOM   699 C  CD  B ARG B 2 54 ? 11.312 14.779 1.283   0.44 13.64 ?  109 ARG B CD  1 
ATOM   700 N  NE  A ARG B 2 54 ? 10.962 15.731 1.138   0.56 13.52 ?  109 ARG B NE  1 
ATOM   701 N  NE  B ARG B 2 54 ? 10.222 15.280 2.119   0.44 11.81 ?  109 ARG B NE  1 
ATOM   702 C  CZ  A ARG B 2 54 ? 10.054 16.336 1.890   0.56 12.92 ?  109 ARG B CZ  1 
ATOM   703 C  CZ  B ARG B 2 54 ? 9.326  14.525 2.745   0.44 13.54 ?  109 ARG B CZ  1 
ATOM   704 N  NH1 A ARG B 2 54 ? 9.437  15.700 2.872   0.56 15.55 ?  109 ARG B NH1 1 
ATOM   705 N  NH1 B ARG B 2 54 ? 9.338  13.206 2.647   0.44 15.06 ?  109 ARG B NH1 1 
ATOM   706 N  NH2 A ARG B 2 54 ? 9.757  17.608 1.646   0.56 18.25 ?  109 ARG B NH2 1 
ATOM   707 N  NH2 B ARG B 2 54 ? 8.391  15.109 3.490   0.44 13.28 ?  109 ARG B NH2 1 
ATOM   708 N  N   . HIS B 2 55 ? 14.626 17.093 5.360   1.00 10.90 ?  110 HIS B N   1 
ATOM   709 C  CA  . HIS B 2 55 ? 14.889 18.357 6.029   1.00 11.53 ?  110 HIS B CA  1 
ATOM   710 C  C   . HIS B 2 55 ? 16.305 18.476 6.558   1.00 11.95 ?  110 HIS B C   1 
ATOM   711 O  O   . HIS B 2 55 ? 16.702 19.581 6.931   1.00 13.70 ?  110 HIS B O   1 
ATOM   712 C  CB  . HIS B 2 55 ? 13.912 18.574 7.182   1.00 12.50 ?  110 HIS B CB  1 
ATOM   713 C  CG  . HIS B 2 55 ? 12.617 19.148 6.742   1.00 12.68 ?  110 HIS B CG  1 
ATOM   714 N  ND1 . HIS B 2 55 ? 12.293 20.473 6.928   1.00 14.68 ?  110 HIS B ND1 1 
ATOM   715 C  CD2 . HIS B 2 55 ? 11.578 18.591 6.085   1.00 13.78 ?  110 HIS B CD2 1 
ATOM   716 C  CE1 . HIS B 2 55 ? 11.100 20.706 6.417   1.00 15.65 ?  110 HIS B CE1 1 
ATOM   717 N  NE2 . HIS B 2 55 ? 10.642 19.578 5.906   1.00 13.85 ?  110 HIS B NE2 1 
ATOM   718 N  N   . LEU B 2 56 ? 17.062 17.383 6.609   1.00 12.91 ?  111 LEU B N   1 
ATOM   719 C  CA  . LEU B 2 56 ? 18.397 17.430 7.198   1.00 14.57 ?  111 LEU B CA  1 
ATOM   720 C  C   . LEU B 2 56 ? 19.316 18.488 6.610   1.00 16.17 ?  111 LEU B C   1 
ATOM   721 O  O   . LEU B 2 56 ? 20.077 19.086 7.388   1.00 19.22 ?  111 LEU B O   1 
ATOM   722 C  CB  . LEU B 2 56 ? 19.058 16.048 7.190   1.00 13.41 ?  111 LEU B CB  1 
ATOM   723 C  CG  . LEU B 2 56 ? 18.758 15.229 8.439   1.00 11.73 ?  111 LEU B CG  1 
ATOM   724 C  CD1 . LEU B 2 56 ? 19.244 13.813 8.260   1.00 11.97 ?  111 LEU B CD1 1 
ATOM   725 C  CD2 . LEU B 2 56 ? 19.376 15.864 9.674   1.00 13.16 ?  111 LEU B CD2 1 
ATOM   726 N  N   . PRO B 2 57 ? 19.339 18.762 5.298   1.00 15.35 ?  112 PRO B N   1 
ATOM   727 C  CA  . PRO B 2 57 ? 20.212 19.856 4.848   1.00 17.32 ?  112 PRO B CA  1 
ATOM   728 C  C   . PRO B 2 57 ? 19.864 21.163 5.541   1.00 19.52 ?  112 PRO B C   1 
ATOM   729 O  O   . PRO B 2 57 ? 20.760 21.901 5.963   1.00 21.90 ?  112 PRO B O   1 
ATOM   730 C  CB  . PRO B 2 57 ? 19.998 19.886 3.328   1.00 17.66 ?  112 PRO B CB  1 
ATOM   731 C  CG  . PRO B 2 57 ? 19.505 18.500 2.994   1.00 16.92 ?  112 PRO B CG  1 
ATOM   732 C  CD  . PRO B 2 57 ? 18.654 18.115 4.161   1.00 14.19 ?  112 PRO B CD  1 
ATOM   733 N  N   . LYS B 2 58 ? 18.570 21.428 5.737   1.00 19.73 ?  113 LYS B N   1 
ATOM   734 C  CA  . LYS B 2 58 ? 18.153 22.646 6.426   1.00 21.22 ?  113 LYS B CA  1 
ATOM   735 C  C   . LYS B 2 58 ? 18.391 22.551 7.931   1.00 22.65 ?  113 LYS B C   1 
ATOM   736 O  O   . LYS B 2 58 ? 18.788 23.537 8.563   1.00 23.90 ?  113 LYS B O   1 
ATOM   737 C  CB  . LYS B 2 58 ? 16.688 22.952 6.113   1.00 22.74 ?  113 LYS B CB  1 
ATOM   738 C  CG  . LYS B 2 58 ? 16.180 24.247 6.729   1.00 26.62 ?  113 LYS B CG  1 
ATOM   739 C  CD  . LYS B 2 58 ? 15.331 23.968 7.950   1.00 27.57 ?  113 LYS B CD  1 
ATOM   740 C  CE  . LYS B 2 58 ? 14.114 23.154 7.568   1.00 29.14 ?  113 LYS B CE  1 
ATOM   741 N  NZ  . LYS B 2 58 ? 13.745 22.213 8.648   1.00 28.66 ?  113 LYS B NZ  1 
ATOM   742 N  N   . THR B 2 59 ? 18.143 21.379 8.527   1.00 22.92 ?  114 THR B N   1 
ATOM   743 C  CA  . THR B 2 59 ? 18.489 21.182 9.932   1.00 23.47 ?  114 THR B CA  1 
ATOM   744 C  C   . THR B 2 59 ? 19.973 21.435 10.173  1.00 25.05 ?  114 THR B C   1 
ATOM   745 O  O   . THR B 2 59 ? 20.359 21.911 11.248  1.00 26.07 ?  114 THR B O   1 
ATOM   746 C  CB  . THR B 2 59 ? 18.116 19.763 10.377  1.00 24.38 ?  114 THR B CB  1 
ATOM   747 O  OG1 . THR B 2 59 ? 16.785 19.444 9.945   1.00 22.68 ?  114 THR B OG1 1 
ATOM   748 C  CG2 . THR B 2 59 ? 18.189 19.638 11.896  1.00 23.48 ?  114 THR B CG2 1 
ATOM   749 N  N   . CYS B 2 60 ? 20.810 21.153 9.175   1.00 25.02 ?  115 CYS B N   1 
ATOM   750 C  CA  . CYS B 2 60 ? 22.258 21.287 9.253   1.00 25.90 ?  115 CYS B CA  1 
ATOM   751 C  C   . CYS B 2 60 ? 22.776 22.638 8.769   1.00 30.79 ?  115 CYS B C   1 
ATOM   752 O  O   . CYS B 2 60 ? 23.983 22.880 8.857   1.00 32.04 ?  115 CYS B O   1 
ATOM   753 C  CB  . CYS B 2 60 ? 22.934 20.178 8.437   1.00 23.69 ?  115 CYS B CB  1 
ATOM   754 S  SG  . CYS B 2 60 ? 22.849 18.518 9.145   1.00 21.64 ?  115 CYS B SG  1 
ATOM   755 N  N   . ASN B 2 61 ? 21.907 23.514 8.255   1.00 33.48 ?  116 ASN B N   1 
ATOM   756 C  CA  . ASN B 2 61 ? 22.314 24.801 7.670   1.00 35.43 ?  116 ASN B CA  1 
ATOM   757 C  C   . ASN B 2 61 ? 23.150 24.623 6.399   1.00 35.52 ?  116 ASN B C   1 
ATOM   758 O  O   . ASN B 2 61 ? 24.085 25.381 6.139   1.00 35.68 ?  116 ASN B O   1 
ATOM   759 C  CB  . ASN B 2 61 ? 22.993 25.740 8.674   1.00 36.92 ?  116 ASN B CB  1 
ATOM   760 C  CG  . ASN B 2 61 ? 22.016 26.323 9.675   1.00 38.35 ?  116 ASN B CG  1 
ATOM   761 O  OD1 . ASN B 2 61 ? 21.835 25.788 10.768  1.00 39.13 ?  116 ASN B OD1 1 
ATOM   762 N  ND2 . ASN B 2 61 ? 21.377 27.427 9.303   1.00 38.74 ?  116 ASN B ND2 1 
ATOM   763 N  N   . PHE B 2 62 ? 22.804 23.608 5.607   1.00 35.00 ?  117 PHE B N   1 
ATOM   764 C  CA  . PHE B 2 62 ? 23.369 23.368 4.280   1.00 34.61 ?  117 PHE B CA  1 
ATOM   765 C  C   . PHE B 2 62 ? 22.605 24.272 3.315   1.00 35.10 ?  117 PHE B C   1 
ATOM   766 O  O   . PHE B 2 62 ? 21.735 23.838 2.555   1.00 35.56 ?  117 PHE B O   1 
ATOM   767 C  CB  . PHE B 2 62 ? 23.182 21.899 3.917   1.00 34.26 ?  117 PHE B CB  1 
ATOM   768 C  CG  . PHE B 2 62 ? 24.298 21.309 3.101   1.00 33.29 ?  117 PHE B CG  1 
ATOM   769 C  CD1 . PHE B 2 62 ? 24.548 21.750 1.813   1.00 33.00 ?  117 PHE B CD1 1 
ATOM   770 C  CD2 . PHE B 2 62 ? 25.067 20.275 3.610   1.00 32.38 ?  117 PHE B CD2 1 
ATOM   771 C  CE1 . PHE B 2 62 ? 25.566 21.190 1.059   1.00 32.47 ?  117 PHE B CE1 1 
ATOM   772 C  CE2 . PHE B 2 62 ? 26.085 19.711 2.863   1.00 32.20 ?  117 PHE B CE2 1 
ATOM   773 C  CZ  . PHE B 2 62 ? 26.335 20.170 1.585   1.00 32.21 ?  117 PHE B CZ  1 
ATOM   774 N  N   . ALA B 2 63 ? 22.947 25.564 3.355   1.00 41.34 ?  118 ALA B N   1 
ATOM   775 C  CA  . ALA B 2 63 ? 22.119 26.587 2.718   1.00 41.66 ?  118 ALA B CA  1 
ATOM   776 C  C   . ALA B 2 63 ? 21.987 26.382 1.215   1.00 41.49 ?  118 ALA B C   1 
ATOM   777 O  O   . ALA B 2 63 ? 20.939 26.695 0.638   1.00 41.53 ?  118 ALA B O   1 
ATOM   778 C  CB  . ALA B 2 63 ? 22.669 27.979 3.025   1.00 41.48 ?  118 ALA B CB  1 
ATOM   779 N  N   . GLY B 2 64 ? 23.024 25.862 0.563   1.00 44.80 ?  119 GLY B N   1 
ATOM   780 C  CA  . GLY B 2 64 ? 22.973 25.665 -0.875  1.00 43.12 ?  119 GLY B CA  1 
ATOM   781 C  C   . GLY B 2 64 ? 21.991 24.618 -1.358  1.00 41.03 ?  119 GLY B C   1 
ATOM   782 O  O   . GLY B 2 64 ? 21.858 24.438 -2.572  1.00 42.33 ?  119 GLY B O   1 
ATOM   783 N  N   . VAL B 2 65 ? 21.293 23.927 -0.454  1.00 34.82 ?  120 VAL B N   1 
ATOM   784 C  CA  . VAL B 2 65 ? 20.392 22.834 -0.803  1.00 31.35 ?  120 VAL B CA  1 
ATOM   785 C  C   . VAL B 2 65 ? 18.958 23.130 -0.381  1.00 31.33 ?  120 VAL B C   1 
ATOM   786 O  O   . VAL B 2 65 ? 18.023 22.997 -1.177  1.00 33.88 ?  120 VAL B O   1 
ATOM   787 C  CB  . VAL B 2 65 ? 20.875 21.489 -0.212  1.00 30.24 ?  120 VAL B CB  1 
ATOM   788 C  CG1 . VAL B 2 65 ? 19.848 20.391 -0.454  1.00 30.21 ?  120 VAL B CG1 1 
ATOM   789 C  CG2 . VAL B 2 65 ? 22.219 21.106 -0.803  1.00 30.63 ?  120 VAL B CG2 1 
ATOM   790 N  N   . GLY B 2 66 ? 18.765 23.530 0.873   1.00 28.31 ?  121 GLY B N   1 
ATOM   791 C  CA  . GLY B 2 66 ? 17.423 23.687 1.396   1.00 26.36 ?  121 GLY B CA  1 
ATOM   792 C  C   . GLY B 2 66 ? 16.812 22.342 1.752   1.00 25.19 ?  121 GLY B C   1 
ATOM   793 O  O   . GLY B 2 66 ? 17.504 21.383 2.092   1.00 25.22 ?  121 GLY B O   1 
ATOM   794 N  N   . VAL B 2 67 ? 15.493 22.278 1.663   1.00 20.36 ?  122 VAL B N   1 
ATOM   795 C  CA  . VAL B 2 67 ? 14.759 21.051 1.941   1.00 17.72 ?  122 VAL B CA  1 
ATOM   796 C  C   . VAL B 2 67 ? 14.641 20.257 0.647   1.00 13.43 ?  122 VAL B C   1 
ATOM   797 O  O   . VAL B 2 67 ? 14.315 20.814 -0.405  1.00 15.07 ?  122 VAL B O   1 
ATOM   798 C  CB  . VAL B 2 67 ? 13.376 21.376 2.530   1.00 18.78 ?  122 VAL B CB  1 
ATOM   799 C  CG1 . VAL B 2 67 ? 12.542 20.121 2.655   1.00 19.14 ?  122 VAL B CG1 1 
ATOM   800 C  CG2 . VAL B 2 67 ? 13.530 22.066 3.883   1.00 19.65 ?  122 VAL B CG2 1 
ATOM   801 N  N   . CYS B 2 68 ? 14.907 18.958 0.717   1.00 12.52 ?  123 CYS B N   1 
ATOM   802 C  CA  . CYS B 2 68 ? 14.831 18.115 -0.463  1.00 11.77 ?  123 CYS B CA  1 
ATOM   803 C  C   . CYS B 2 68 ? 13.382 17.912 -0.889  1.00 11.81 ?  123 CYS B C   1 
ATOM   804 O  O   . CYS B 2 68 ? 12.493 17.815 -0.045  1.00 13.09 ?  123 CYS B O   1 
ATOM   805 C  CB  . CYS B 2 68 ? 15.410 16.755 -0.138  1.00 10.94 ?  123 CYS B CB  1 
ATOM   806 S  SG  . CYS B 2 68 ? 17.158 16.857 0.335   1.00 11.88 ?  123 CYS B SG  1 
ATOM   807 N  N   . PRO B 2 69 ? 13.126 17.802 -2.189  1.00 13.99 ?  124 PRO B N   1 
ATOM   808 C  CA  . PRO B 2 69 ? 11.750 17.593 -2.649  1.00 15.03 ?  124 PRO B CA  1 
ATOM   809 C  C   . PRO B 2 69 ? 11.190 16.249 -2.211  1.00 14.03 ?  124 PRO B C   1 
ATOM   810 O  O   . PRO B 2 69 ? 11.906 15.261 -2.032  1.00 15.18 ?  124 PRO B O   1 
ATOM   811 C  CB  . PRO B 2 69 ? 11.874 17.662 -4.174  1.00 17.14 ?  124 PRO B CB  1 
ATOM   812 C  CG  . PRO B 2 69 ? 13.304 17.335 -4.453  1.00 21.06 ?  124 PRO B CG  1 
ATOM   813 C  CD  . PRO B 2 69 ? 14.064 17.938 -3.316  1.00 17.16 ?  124 PRO B CD  1 
ATOM   814 N  N   . PHE B 2 70 ? 9.875  16.236 -2.044  1.00 15.61 ?  125 PHE B N   1 
ATOM   815 C  CA  . PHE B 2 70 ? 9.151  15.016 -1.733  1.00 16.50 ?  125 PHE B CA  1 
ATOM   816 C  C   . PHE B 2 70 ? 9.207  14.048 -2.905  1.00 17.44 ?  125 PHE B C   1 
ATOM   817 O  O   . PHE B 2 70 ? 9.020  14.434 -4.060  1.00 18.77 ?  125 PHE B O   1 
ATOM   818 C  CB  . PHE B 2 70 ? 7.691  15.353 -1.427  1.00 17.18 ?  125 PHE B CB  1 
ATOM   819 C  CG  . PHE B 2 70 ? 6.855  14.154 -1.099  1.00 18.15 ?  125 PHE B CG  1 
ATOM   820 C  CD1 . PHE B 2 70 ? 6.927  13.569 0.156   1.00 18.81 ?  125 PHE B CD1 1 
ATOM   821 C  CD2 . PHE B 2 70 ? 6.005  13.603 -2.042  1.00 22.11 ?  125 PHE B CD2 1 
ATOM   822 C  CE1 . PHE B 2 70 ? 6.171  12.458 0.465   1.00 22.28 ?  125 PHE B CE1 1 
ATOM   823 C  CE2 . PHE B 2 70 ? 5.238  12.493 -1.738  1.00 24.47 ?  125 PHE B CE2 1 
ATOM   824 C  CZ  . PHE B 2 70 ? 5.324  11.919 -0.482  1.00 24.93 ?  125 PHE B CZ  1 
ATOM   825 N  N   . GLN B 2 71 ? 9.472  12.784 -2.598  1.00 17.96 ?  126 GLN B N   1 
ATOM   826 C  CA  . GLN B 2 71 ? 9.364  11.694 -3.554  1.00 20.03 ?  126 GLN B CA  1 
ATOM   827 C  C   . GLN B 2 71 ? 8.516  10.606 -2.919  1.00 19.97 ?  126 GLN B C   1 
ATOM   828 O  O   . GLN B 2 71 ? 8.639  10.343 -1.720  1.00 18.52 ?  126 GLN B O   1 
ATOM   829 C  CB  . GLN B 2 71 ? 10.744 11.131 -3.917  1.00 22.48 ?  126 GLN B CB  1 
ATOM   830 C  CG  . GLN B 2 71 ? 11.680 12.145 -4.561  1.00 24.57 ?  126 GLN B CG  1 
ATOM   831 C  CD  . GLN B 2 71 ? 13.088 11.609 -4.746  1.00 26.85 ?  126 GLN B CD  1 
ATOM   832 O  OE1 . GLN B 2 71 ? 13.983 11.901 -3.957  1.00 28.18 ?  126 GLN B OE1 1 
ATOM   833 N  NE2 . GLN B 2 71 ? 13.289 10.825 -5.798  1.00 28.33 ?  126 GLN B NE2 1 
ATOM   834 N  N   . ALA B 2 72 ? 7.650  9.986  -3.724  1.00 21.86 ?  127 ALA B N   1 
ATOM   835 C  CA  . ALA B 2 72 ? 6.742  8.964  -3.219  1.00 21.51 ?  127 ALA B CA  1 
ATOM   836 C  C   . ALA B 2 72 ? 7.495  7.927  -2.399  1.00 21.19 ?  127 ALA B C   1 
ATOM   837 O  O   . ALA B 2 72 ? 8.582  7.481  -2.774  1.00 26.51 ?  127 ALA B O   1 
ATOM   838 C  CB  . ALA B 2 72 ? 6.023  8.280  -4.384  1.00 23.59 ?  127 ALA B CB  1 
ATOM   839 N  N   . VAL B 2 73 ? 6.914  7.559  -1.267  1.00 21.90 ?  128 VAL B N   1 
ATOM   840 C  CA  . VAL B 2 73 ? 7.546  6.593  -0.367  1.00 25.30 ?  128 VAL B CA  1 
ATOM   841 C  C   . VAL B 2 73 ? 7.231  5.184  -0.862  1.00 26.22 ?  128 VAL B C   1 
ATOM   842 O  O   . VAL B 2 73 ? 6.062  4.886  -1.152  1.00 25.38 ?  128 VAL B O   1 
ATOM   843 C  CB  . VAL B 2 73 ? 7.051  6.797  1.059   1.00 27.14 ?  128 VAL B CB  1 
ATOM   844 C  CG1 . VAL B 2 73 ? 7.682  5.772  1.980   1.00 28.07 ?  128 VAL B CG1 1 
ATOM   845 C  CG2 . VAL B 2 73 ? 7.365  8.208  1.527   1.00 27.20 ?  128 VAL B CG2 1 
ATOM   846 N  N   . PRO B 2 74 ? 8.234  4.298  -0.973  1.00 29.00 ?  129 PRO B N   1 
ATOM   847 C  CA  . PRO B 2 74 ? 8.091  2.911  -1.436  1.00 29.62 ?  129 PRO B CA  1 
ATOM   848 C  C   . PRO B 2 74 ? 7.105  2.120  -0.590  1.00 30.12 ?  129 PRO B C   1 
ATOM   849 O  O   . PRO B 2 74 ? 7.143  2.266  0.631   1.00 30.66 ?  129 PRO B O   1 
ATOM   850 C  CB  . PRO B 2 74 ? 9.498  2.336  -1.252  1.00 29.98 ?  129 PRO B CB  1 
ATOM   851 C  CG  . PRO B 2 74 ? 10.396 3.517  -1.290  1.00 29.85 ?  129 PRO B CG  1 
ATOM   852 C  CD  . PRO B 2 74 ? 9.637  4.639  -0.674  1.00 29.63 ?  129 PRO B CD  1 
HETATM 853 S  S   . SO4 C 3 .  ? 31.151 18.261 -14.681 1.00 10.60 ?  101 SO4 A S   1 
HETATM 854 O  O1  . SO4 C 3 .  ? 32.319 18.722 -15.475 1.00 12.13 ?  101 SO4 A O1  1 
HETATM 855 O  O2  . SO4 C 3 .  ? 30.035 19.235 -14.874 1.00 11.36 ?  101 SO4 A O2  1 
HETATM 856 O  O3  . SO4 C 3 .  ? 30.724 16.916 -15.150 1.00 11.58 ?  101 SO4 A O3  1 
HETATM 857 O  O4  . SO4 C 3 .  ? 31.497 18.211 -13.230 1.00 11.39 ?  101 SO4 A O4  1 
HETATM 858 N  N   . NO3 D 4 .  ? 23.531 1.492  4.044   1.00 13.80 ?  102 NO3 A N   1 
HETATM 859 O  O1  . NO3 D 4 .  ? 24.030 0.472  3.560   1.00 16.35 ?  102 NO3 A O1  1 
HETATM 860 O  O2  . NO3 D 4 .  ? 23.144 2.421  3.321   1.00 14.39 ?  102 NO3 A O2  1 
HETATM 861 O  O3  . NO3 D 4 .  ? 23.394 1.587  5.269   1.00 13.12 ?  102 NO3 A O3  1 
HETATM 862 C  C   . ACY E 5 .  ? 37.759 20.149 -18.951 1.00 37.04 ?  103 ACY A C   1 
HETATM 863 O  O   . ACY E 5 .  ? 38.735 19.527 -19.415 1.00 38.06 ?  103 ACY A O   1 
HETATM 864 O  OXT . ACY E 5 .  ? 36.909 19.711 -18.150 1.00 37.24 ?  103 ACY A OXT 1 
HETATM 865 C  CH3 . ACY E 5 .  ? 37.578 21.606 -19.413 1.00 37.31 ?  103 ACY A CH3 1 
HETATM 866 LI LI  . LI  F 6 .  ? 27.160 11.319 -12.334 1.00 13.45 ?  104 LI  A LI  1 
HETATM 867 C  C   . ACY G 5 .  ? 20.212 2.865  12.369  1.00 20.60 ?  105 ACY A C   1 
HETATM 868 O  O   . ACY G 5 .  ? 20.743 3.710  11.621  1.00 17.03 ?  105 ACY A O   1 
HETATM 869 O  OXT . ACY G 5 .  ? 19.984 1.671  12.096  1.00 58.25 -1 105 ACY A OXT 1 
HETATM 870 C  CH3 . ACY G 5 .  ? 19.799 3.342  13.770  1.00 20.34 ?  105 ACY A CH3 1 
HETATM 871 S  S   . SO4 H 3 .  ? 26.853 23.161 17.462  1.00 14.29 ?  201 SO4 B S   1 
HETATM 872 O  O1  . SO4 H 3 .  ? 27.906 22.558 18.328  1.00 14.20 ?  201 SO4 B O1  1 
HETATM 873 O  O2  . SO4 H 3 .  ? 25.653 22.287 17.437  1.00 14.94 ?  201 SO4 B O2  1 
HETATM 874 O  O3  . SO4 H 3 .  ? 26.469 24.506 18.002  1.00 18.41 ?  201 SO4 B O3  1 
HETATM 875 O  O4  . SO4 H 3 .  ? 27.389 23.301 16.077  1.00 16.22 ?  201 SO4 B O4  1 
HETATM 876 C  C   . ACY I 5 .  ? 23.710 7.443  -4.451  1.00 25.36 ?  202 ACY B C   1 
HETATM 877 O  O   . ACY I 5 .  ? 24.368 7.235  -3.411  1.00 25.21 ?  202 ACY B O   1 
HETATM 878 O  OXT . ACY I 5 .  ? 23.452 8.553  -4.959  1.00 27.50 ?  202 ACY B OXT 1 
HETATM 879 C  CH3 . ACY I 5 .  ? 23.155 6.207  -5.183  1.00 25.28 ?  202 ACY B CH3 1 
HETATM 880 N  N   . NO3 J 4 .  ? 13.769 5.531  -5.358  1.00 34.85 ?  203 NO3 B N   1 
HETATM 881 O  O1  . NO3 J 4 .  ? 12.732 5.009  -4.930  1.00 35.48 ?  203 NO3 B O1  1 
HETATM 882 O  O2  . NO3 J 4 .  ? 14.129 5.327  -6.523  1.00 37.03 ?  203 NO3 B O2  1 
HETATM 883 O  O3  . NO3 J 4 .  ? 14.443 6.258  -4.617  1.00 34.83 ?  203 NO3 B O3  1 
HETATM 884 O  O   . HOH K 7 .  ? 31.695 16.048 -17.505 1.00 16.73 ?  201 HOH A O   1 
HETATM 885 O  O   . HOH K 7 .  ? 5.927  6.240  17.186  1.00 36.22 ?  202 HOH A O   1 
HETATM 886 O  O   . HOH K 7 .  ? 29.809 12.731 -12.568 1.00 13.43 ?  203 HOH A O   1 
HETATM 887 O  O   . HOH K 7 .  ? 38.040 20.309 -12.517 1.00 12.92 ?  204 HOH A O   1 
HETATM 888 O  O   . HOH K 7 .  ? 13.399 8.168  19.432  1.00 24.42 ?  205 HOH A O   1 
HETATM 889 O  O   . HOH K 7 .  ? 23.465 3.933  11.052  1.00 15.90 ?  206 HOH A O   1 
HETATM 890 O  O   . HOH K 7 .  ? 29.178 15.246 -13.533 1.00 11.17 ?  207 HOH A O   1 
HETATM 891 O  O   . HOH K 7 .  ? 12.545 0.883  15.434  1.00 29.06 ?  208 HOH A O   1 
HETATM 892 O  O   . HOH K 7 .  ? 37.407 15.472 -10.966 1.00 30.33 ?  209 HOH A O   1 
HETATM 893 O  O   . HOH K 7 .  ? 26.862 10.754 -9.559  1.00 19.05 ?  210 HOH A O   1 
HETATM 894 O  O   . HOH K 7 .  ? 33.001 12.402 -6.554  1.00 20.61 ?  211 HOH A O   1 
HETATM 895 O  O   . HOH K 7 .  ? 34.098 10.983 -1.683  1.00 28.90 ?  212 HOH A O   1 
HETATM 896 O  O   . HOH K 7 .  ? 24.126 10.969 -9.084  1.00 33.82 ?  213 HOH A O   1 
HETATM 897 O  O   . HOH L 7 .  ? 13.522 13.089 -1.567  1.00 22.35 ?  301 HOH B O   1 
HETATM 898 O  O   . HOH L 7 .  ? 27.856 22.462 25.571  1.00 25.09 ?  302 HOH B O   1 
HETATM 899 O  O   . HOH L 7 .  ? 9.801  11.757 0.351   1.00 17.20 ?  303 HOH B O   1 
HETATM 900 O  O   . HOH L 7 .  ? 2.605  13.106 6.143   1.00 36.13 ?  304 HOH B O   1 
HETATM 901 O  O   . HOH L 7 .  ? 20.880 17.444 -3.539  1.00 15.00 ?  305 HOH B O   1 
HETATM 902 O  O   . HOH L 7 .  ? 21.302 16.938 -8.290  1.00 18.42 ?  306 HOH B O   1 
HETATM 903 O  O   . HOH L 7 .  ? 13.412 -1.812 14.547  1.00 31.31 ?  307 HOH B O   1 
HETATM 904 O  O   . HOH L 7 .  ? 20.860 19.983 22.462  1.00 25.39 ?  308 HOH B O   1 
HETATM 905 O  O   . HOH L 7 .  ? 23.788 25.271 17.631  1.00 24.61 ?  309 HOH B O   1 
HETATM 906 O  O   . HOH L 7 .  ? 19.172 2.509  0.107   1.00 30.82 ?  310 HOH B O   1 
HETATM 907 O  O   . HOH L 7 .  ? 14.561 -5.359 11.223  1.00 34.90 ?  311 HOH B O   1 
HETATM 908 O  O   . HOH L 7 .  ? 32.871 17.183 6.750   1.00 24.93 ?  312 HOH B O   1 
HETATM 909 O  O   . HOH L 7 .  ? 32.300 11.620 0.611   1.00 22.13 ?  313 HOH B O   1 
HETATM 910 O  O   . HOH L 7 .  ? 20.736 15.017 -4.877  1.00 16.70 ?  314 HOH B O   1 
HETATM 911 O  O   . HOH L 7 .  ? 6.942  0.711  12.315  1.00 27.83 ?  315 HOH B O   1 
HETATM 912 O  O   . HOH L 7 .  ? 15.220 16.951 9.832   1.00 12.26 ?  316 HOH B O   1 
HETATM 913 O  O   . HOH L 7 .  ? 22.999 12.887 20.375  1.00 16.96 ?  317 HOH B O   1 
HETATM 914 O  O   . HOH L 7 .  ? 12.393 10.963 -0.107  1.00 18.34 ?  318 HOH B O   1 
HETATM 915 O  O   . HOH L 7 .  ? 14.148 11.314 1.985   1.00 24.29 ?  319 HOH B O   1 
HETATM 916 O  O   . HOH L 7 .  ? 18.774 18.930 -4.493  1.00 30.79 ?  320 HOH B O   1 
HETATM 917 O  O   . HOH L 7 .  ? 18.663 2.726  -2.821  1.00 34.85 ?  321 HOH B O   1 
# 
loop_
_atom_site_anisotrop.id 
_atom_site_anisotrop.type_symbol 
_atom_site_anisotrop.pdbx_label_atom_id 
_atom_site_anisotrop.pdbx_label_alt_id 
_atom_site_anisotrop.pdbx_label_comp_id 
_atom_site_anisotrop.pdbx_label_asym_id 
_atom_site_anisotrop.pdbx_label_seq_id 
_atom_site_anisotrop.pdbx_PDB_ins_code 
_atom_site_anisotrop.U[1][1] 
_atom_site_anisotrop.U[2][2] 
_atom_site_anisotrop.U[3][3] 
_atom_site_anisotrop.U[1][2] 
_atom_site_anisotrop.U[1][3] 
_atom_site_anisotrop.U[2][3] 
_atom_site_anisotrop.pdbx_auth_seq_id 
_atom_site_anisotrop.pdbx_auth_comp_id 
_atom_site_anisotrop.pdbx_auth_asym_id 
_atom_site_anisotrop.pdbx_auth_atom_id 
1   N  N   . ALA A 1  ? 0.2872 0.3705 0.3572 -0.0107 -0.0450 0.0027  1   ALA A N   
2   C  CA  . ALA A 1  ? 0.2625 0.3662 0.3358 -0.0165 -0.0804 0.0017  1   ALA A CA  
3   C  C   . ALA A 1  ? 0.2420 0.3620 0.3395 -0.0245 -0.0633 0.0026  1   ALA A C   
4   O  O   . ALA A 1  ? 0.2643 0.3687 0.3580 -0.0168 -0.0475 0.0096  1   ALA A O   
6   N  N   . GLY A 2  ? 0.2387 0.3891 0.3551 -0.0392 -0.0589 -0.0073 2   GLY A N   
7   C  CA  . GLY A 2  ? 0.2255 0.3791 0.3408 -0.0496 -0.0346 -0.0154 2   GLY A CA  
8   C  C   . GLY A 2  ? 0.1665 0.3225 0.2634 -0.0639 -0.0277 -0.0260 2   GLY A C   
9   O  O   . GLY A 2  ? 0.1575 0.3213 0.2634 -0.0752 -0.0212 -0.0148 2   GLY A O   
10  N  N   . PRO A 3  ? 0.1956 0.3414 0.2413 -0.0624 -0.0238 -0.0543 3   PRO A N   
11  C  CA  . PRO A 3  ? 0.1633 0.3075 0.2021 -0.0665 0.0097  -0.0698 3   PRO A CA  
12  C  C   . PRO A 3  ? 0.1430 0.2783 0.2143 -0.0659 0.0272  -0.0647 3   PRO A C   
13  O  O   . PRO A 3  ? 0.1666 0.2856 0.2733 -0.0611 0.0040  -0.0652 3   PRO A O   
14  C  CB  . PRO A 3  ? 0.2233 0.3542 0.2709 -0.0626 -0.0043 -0.0568 3   PRO A CB  
15  C  CG  . PRO A 3  ? 0.2186 0.3670 0.2789 -0.0541 0.0257  -0.0469 3   PRO A CG  
16  C  CD  . PRO A 3  ? 0.2173 0.3695 0.2933 -0.0571 0.0000  -0.0465 3   PRO A CD  
17  N  N   . PHE A 4  ? 0.1243 0.2558 0.1954 -0.0586 0.0281  -0.0688 4   PHE A N   
18  C  CA  . PHE A 4  ? 0.1098 0.2424 0.2194 -0.0417 0.0183  -0.0641 4   PHE A CA  
19  C  C   . PHE A 4  ? 0.1193 0.2299 0.1804 -0.0372 0.0077  -0.0377 4   PHE A C   
20  O  O   . PHE A 4  ? 0.1348 0.2258 0.1619 -0.0476 0.0046  -0.0308 4   PHE A O   
21  C  CB  . PHE A 4  ? 0.1157 0.2519 0.2547 -0.0442 0.0357  -0.0870 4   PHE A CB  
22  C  CG  . PHE A 4  ? 0.1397 0.2685 0.3013 -0.0491 0.0273  -0.0928 4   PHE A CG  
23  C  CD1 . PHE A 4  ? 0.1694 0.2761 0.3405 -0.0498 0.0277  -0.0937 4   PHE A CD1 
24  C  CD2 . PHE A 4  ? 0.1411 0.2750 0.2880 -0.0492 0.0454  -0.0996 4   PHE A CD2 
25  C  CE1 . PHE A 4  ? 0.1969 0.2962 0.3586 -0.0429 0.0395  -0.0973 4   PHE A CE1 
26  C  CE2 . PHE A 4  ? 0.2015 0.3085 0.3403 -0.0445 0.0349  -0.1048 4   PHE A CE2 
27  C  CZ  . PHE A 4  ? 0.2095 0.3055 0.3570 -0.0441 0.0346  -0.1033 4   PHE A CZ  
28  N  N   . GLY A 5  ? 0.1205 0.2163 0.1474 -0.0340 0.0136  -0.0159 5   GLY A N   
29  C  CA  . GLY A 5  ? 0.1234 0.2069 0.1510 -0.0319 0.0124  -0.0006 5   GLY A CA  
30  C  C   . GLY A 5  ? 0.1054 0.1930 0.1593 -0.0255 0.0001  -0.0007 5   GLY A C   
31  O  O   . GLY A 5  ? 0.1149 0.2025 0.1774 -0.0117 0.0071  0.0033  5   GLY A O   
32  N  N   . PRO A 6  ? 0.1076 0.1866 0.1326 -0.0327 0.0007  -0.0001 6   PRO A N   
33  C  CA  . PRO A 6  ? 0.1125 0.1933 0.1339 -0.0288 -0.0134 0.0137  6   PRO A CA  
34  C  C   . PRO A 6  ? 0.1196 0.2038 0.1441 -0.0274 -0.0034 0.0263  6   PRO A C   
35  O  O   . PRO A 6  ? 0.1419 0.2081 0.1734 -0.0330 -0.0298 0.0393  6   PRO A O   
36  C  CB  . PRO A 6  ? 0.1382 0.2007 0.1372 -0.0367 -0.0097 -0.0042 6   PRO A CB  
37  C  CG  . PRO A 6  ? 0.1208 0.2003 0.1491 -0.0275 -0.0004 -0.0044 6   PRO A CG  
38  C  CD  . PRO A 6  ? 0.1070 0.1917 0.1413 -0.0216 -0.0003 -0.0023 6   PRO A CD  
39  N  N   . ARG A 7  ? 0.1119 0.1905 0.1394 -0.0317 -0.0055 0.0120  7   ARG A N   
40  C  CA  . ARG A 7  ? 0.1113 0.1915 0.1461 -0.0272 -0.0015 0.0161  7   ARG A CA  
41  C  C   . ARG A 7  ? 0.1161 0.1800 0.1585 -0.0266 -0.0029 0.0236  7   ARG A C   
42  O  O   . ARG A 7  ? 0.1310 0.1928 0.1846 -0.0195 0.0051  0.0261  7   ARG A O   
50  N  N   . PRO A 8  ? 0.1363 0.1868 0.1423 -0.0238 -0.0024 0.0228  8   PRO A N   
51  C  CA  . PRO A 8  ? 0.1476 0.1821 0.1388 -0.0287 -0.0117 0.0256  8   PRO A CA  
52  C  C   . PRO A 8  ? 0.1280 0.1769 0.1242 -0.0176 0.0016  0.0120  8   PRO A C   
53  O  O   . PRO A 8  ? 0.1295 0.1893 0.1306 -0.0157 -0.0089 0.0139  8   PRO A O   
54  C  CB  . PRO A 8  ? 0.1748 0.1864 0.1401 -0.0195 0.0093  0.0220  8   PRO A CB  
55  C  CG  . PRO A 8  ? 0.1516 0.1945 0.1624 -0.0136 0.0055  0.0346  8   PRO A CG  
56  C  CD  . PRO A 8  ? 0.1395 0.1877 0.1429 -0.0205 -0.0041 0.0277  8   PRO A CD  
57  N  N   . LYS A 9  ? 0.1365 0.1714 0.1321 -0.0161 0.0072  0.0129  9   LYS A N   
58  C  CA  . LYS A 9  ? 0.1672 0.1766 0.1503 -0.0189 0.0334  0.0037  9   LYS A CA  
59  C  C   . LYS A 9  ? 0.1589 0.1812 0.1447 -0.0231 0.0197  0.0061  9   LYS A C   
60  O  O   . LYS A 9  ? 0.1622 0.1826 0.1537 -0.0157 0.0225  0.0135  9   LYS A O   
61  C  CB  . LYS A 9  ? 0.2051 0.1934 0.1834 0.0014  0.0543  -0.0014 9   LYS A CB  
62  C  CG  . LYS A 9  ? 0.2192 0.2168 0.1986 0.0154  0.0450  -0.0002 9   LYS A CG  
63  C  CD  . LYS A 9  ? 0.2775 0.2765 0.2648 0.0190  0.0264  0.0040  9   LYS A CD  
64  C  CE  . LYS A 9  ? 0.2624 0.2679 0.2518 0.0295  0.0181  0.0129  9   LYS A CE  
65  N  NZ  . LYS A 9  ? 0.2041 0.2293 0.2269 0.0400  -0.0138 0.0148  9   LYS A NZ  
66  N  N   . CYS A 10 ? 0.1445 0.1889 0.1451 -0.0206 0.0234  -0.0014 10  CYS A N   
67  C  CA  . CYS A 10 ? 0.1493 0.1991 0.1374 -0.0183 0.0247  -0.0022 10  CYS A CA  
68  C  C   . CYS A 10 ? 0.1676 0.1978 0.1411 -0.0232 0.0302  -0.0043 10  CYS A C   
69  O  O   . CYS A 10 ? 0.1721 0.2082 0.1402 -0.0292 0.0251  0.0037  10  CYS A O   
70  C  CB  . CYS A 10 ? 0.1595 0.2154 0.1528 -0.0132 0.0263  0.0020  10  CYS A CB  
71  S  SG  . CYS A 10 ? 0.1542 0.2206 0.1502 -0.0081 0.0181  -0.0175 10  CYS A SG  
72  N  N   . PRO A 11 ? 0.1979 0.2007 0.1496 -0.0250 0.0289  -0.0028 11  PRO A N   
73  C  CA  . PRO A 11 ? 0.2227 0.2055 0.1624 -0.0229 0.0256  0.0072  11  PRO A CA  
74  C  C   . PRO A 11 ? 0.2313 0.2064 0.1713 -0.0076 0.0291  0.0198  11  PRO A C   
75  O  O   . PRO A 11 ? 0.2368 0.1987 0.1826 -0.0080 0.0402  0.0303  11  PRO A O   
76  C  CB  . PRO A 11 ? 0.2517 0.2353 0.1981 -0.0274 0.0139  0.0017  11  PRO A CB  
77  C  CG  . PRO A 11 ? 0.2461 0.2349 0.2083 -0.0326 0.0072  -0.0095 11  PRO A CG  
78  C  CD  . PRO A 11 ? 0.2230 0.2098 0.1642 -0.0298 0.0175  -0.0206 11  PRO A CD  
79  N  N   . SER A 12 ? 0.2215 0.2148 0.1588 0.0112  0.0340  0.0126  12  SER A N   
80  C  CA  . SER A 12 ? 0.2097 0.2264 0.1680 0.0243  0.0353  0.0089  12  SER A CA  
81  C  C   . SER A 12 ? 0.1855 0.2229 0.1691 0.0150  0.0390  0.0142  12  SER A C   
82  O  O   . SER A 12 ? 0.1851 0.2244 0.1779 0.0157  0.0410  0.0266  12  SER A O   
83  C  CB  . SER A 12 ? 0.2173 0.2287 0.1776 0.0336  0.0570  0.0012  12  SER A CB  
84  O  OG  . SER A 12 ? 0.2972 0.3091 0.3041 0.0351  0.0477  0.0060  12  SER A OG  
85  N  N   . GLN A 13 ? 0.1642 0.2084 0.1712 0.0066  0.0338  0.0214  13  GLN A N   
86  C  CA  . GLN A 13 ? 0.1469 0.1975 0.1564 -0.0030 0.0305  0.0201  13  GLN A CA  
87  C  C   . GLN A 13 ? 0.1373 0.1914 0.1599 0.0019  0.0300  0.0173  13  GLN A C   
88  O  O   . GLN A 13 ? 0.1350 0.2001 0.1513 -0.0035 0.0133  0.0166  13  GLN A O   
89  C  CB  . GLN A 13 ? 0.1561 0.2101 0.1501 -0.0118 0.0197  0.0095  13  GLN A CB  
90  C  CG  . GLN A 13 ? 0.1620 0.2134 0.1501 -0.0253 0.0167  0.0088  13  GLN A CG  
91  C  CD  . GLN A 13 ? 0.1480 0.2109 0.1369 -0.0321 0.0117  0.0102  13  GLN A CD  
92  O  OE1 . GLN A 13 ? 0.1632 0.2148 0.1549 -0.0364 0.0140  0.0220  13  GLN A OE1 
93  N  NE2 . GLN A 13 ? 0.1475 0.2114 0.1377 -0.0219 0.0237  0.0137  13  GLN A NE2 
94  N  N   . PHE A 14 ? 0.1364 0.1845 0.1441 -0.0070 0.0138  0.0173  14  PHE A N   
95  C  CA  . PHE A 14 ? 0.1370 0.1779 0.1437 -0.0070 0.0147  0.0141  14  PHE A CA  
96  C  C   . PHE A 14 ? 0.1364 0.1831 0.1554 0.0074  0.0191  0.0153  14  PHE A C   
97  O  O   . PHE A 14 ? 0.1317 0.1853 0.1469 0.0112  0.0121  0.0146  14  PHE A O   
98  C  CB  . PHE A 14 ? 0.1499 0.1837 0.1482 -0.0102 -0.0018 0.0148  14  PHE A CB  
99  C  CG  . PHE A 14 ? 0.1443 0.1763 0.1433 -0.0020 0.0015  0.0090  14  PHE A CG  
100 C  CD1 . PHE A 14 ? 0.1323 0.1732 0.1465 0.0148  -0.0109 0.0127  14  PHE A CD1 
101 C  CD2 . PHE A 14 ? 0.1882 0.1783 0.1802 -0.0086 0.0317  -0.0018 14  PHE A CD2 
102 C  CE1 . PHE A 14 ? 0.1130 0.1798 0.1640 0.0125  -0.0062 -0.0028 14  PHE A CE1 
103 C  CE2 . PHE A 14 ? 0.1873 0.1937 0.1978 -0.0225 0.0224  0.0056  14  PHE A CE2 
104 C  CZ  . PHE A 14 ? 0.1527 0.2010 0.1752 -0.0154 0.0142  0.0057  14  PHE A CZ  
105 N  N   . VAL A 15 ? 0.1632 0.1967 0.1613 0.0214  0.0317  0.0128  15  VAL A N   
106 C  CA  . VAL A 15 ? 0.1987 0.2150 0.1606 0.0424  0.0305  0.0176  15  VAL A CA  
107 C  C   . VAL A 15 ? 0.1492 0.2178 0.1790 0.0487  0.0402  0.0287  15  VAL A C   
108 O  O   . VAL A 15 ? 0.1468 0.2359 0.1912 0.0525  0.0263  0.0416  15  VAL A O   
109 C  CB  . VAL A 15 ? 0.2558 0.2416 0.2764 0.0495  0.0408  0.0196  15  VAL A CB  
110 C  CG1 . VAL A 15 ? 0.2982 0.2684 0.3416 0.0425  0.0333  0.0176  15  VAL A CG1 
111 C  CG2 . VAL A 15 ? 0.2517 0.2443 0.3060 0.0482  0.0417  0.0148  15  VAL A CG2 
112 N  N   . SER A 16 ? 0.1323 0.2343 0.1911 0.0428  0.0318  0.0280  16  SER A N   
113 C  CA  . SER A 16 ? 0.1249 0.2496 0.2163 0.0234  0.0336  0.0343  16  SER A CA  
114 C  C   . SER A 16 ? 0.1105 0.2461 0.2091 0.0067  0.0176  0.0354  16  SER A C   
115 O  O   . SER A 16 ? 0.1211 0.2723 0.2380 0.0070  -0.0075 0.0395  16  SER A O   
116 C  CB  . SER A 16 ? 0.1306 0.2629 0.2507 0.0000  0.0460  0.0420  16  SER A CB  
117 O  OG  . SER A 16 ? 0.2381 0.3353 0.3413 -0.0011 0.0387  0.0366  16  SER A OG  
118 N  N   . ALA A 17 ? 0.1075 0.2029 0.1769 -0.0113 0.0072  0.0230  17  ALA A N   
119 C  CA  . ALA A 17 ? 0.1308 0.1822 0.1768 -0.0163 0.0030  0.0187  17  ALA A CA  
120 C  C   . ALA A 17 ? 0.1142 0.1648 0.1621 -0.0063 0.0006  0.0144  17  ALA A C   
121 O  O   . ALA A 17 ? 0.1167 0.1568 0.1670 -0.0037 0.0064  0.0080  17  ALA A O   
122 C  CB  . ALA A 17 ? 0.1676 0.1723 0.1744 -0.0102 0.0170  0.0283  17  ALA A CB  
123 N  N   . HIS A 18 ? 0.1096 0.1691 0.1665 0.0105  0.0088  0.0191  18  HIS A N   
124 C  CA  . HIS A 18 ? 0.1188 0.1708 0.1717 0.0133  0.0017  0.0216  18  HIS A CA  
125 C  C   . HIS A 18 ? 0.1195 0.1473 0.1530 0.0255  0.0066  0.0126  18  HIS A C   
126 O  O   . HIS A 18 ? 0.1231 0.1492 0.1477 0.0191  0.0066  0.0191  18  HIS A O   
127 C  CB  . HIS A 18 ? 0.1561 0.2076 0.1826 -0.0121 -0.0298 0.0269  18  HIS A CB  
128 C  CG  . HIS A 18 ? 0.1655 0.2286 0.2528 -0.0294 -0.0500 0.0398  18  HIS A CG  
129 N  ND1 . HIS A 18 ? 0.2087 0.2536 0.3104 -0.0348 -0.0745 0.0463  18  HIS A ND1 
130 C  CD2 . HIS A 18 ? 0.2039 0.2698 0.3352 -0.0320 -0.0546 0.0539  18  HIS A CD2 
131 C  CE1 . HIS A 18 ? 0.1930 0.2543 0.3322 -0.0335 -0.0892 0.0443  18  HIS A CE1 
132 N  NE2 . HIS A 18 ? 0.1824 0.2587 0.3391 -0.0336 -0.0725 0.0437  18  HIS A NE2 
133 N  N   . ARG A 19 ? 0.1124 0.1445 0.1508 0.0186  0.0072  0.0091  19  ARG A N   
134 C  CA  . ARG A 19 ? 0.1164 0.1478 0.1534 0.0120  0.0025  0.0012  19  ARG A CA  
135 C  C   . ARG A 19 ? 0.1028 0.1407 0.1491 0.0014  0.0110  0.0151  19  ARG A C   
136 O  O   . ARG A 19 ? 0.1127 0.1431 0.1682 -0.0060 0.0169  0.0183  19  ARG A O   
137 C  CB  . ARG A 19 ? 0.1383 0.1590 0.1717 0.0099  -0.0142 -0.0131 19  ARG A CB  
138 C  CG  . ARG A 19 ? 0.1346 0.1615 0.2292 0.0165  -0.0214 -0.0340 19  ARG A CG  
139 C  CD  . ARG A 19 ? 0.1742 0.1966 0.2457 0.0126  0.0010  -0.0465 19  ARG A CD  
140 N  NE  . ARG A 19 ? 0.1819 0.2070 0.2344 0.0191  0.0146  -0.0556 19  ARG A NE  
141 C  CZ  . ARG A 19 ? 0.2011 0.2272 0.2346 0.0174  0.0118  -0.0453 19  ARG A CZ  
142 N  NH1 . ARG A 19 ? 0.2124 0.2482 0.2440 0.0019  0.0193  -0.0263 19  ARG A NH1 
143 N  NH2 . ARG A 19 ? 0.2073 0.2228 0.2462 0.0198  0.0360  -0.0474 19  ARG A NH2 
144 N  N   . LEU A 20 ? 0.0985 0.1329 0.1421 -0.0007 0.0109  0.0142  20  LEU A N   
145 C  CA  . LEU A 20 ? 0.0978 0.1345 0.1400 0.0057  0.0057  0.0125  20  LEU A CA  
146 C  C   . LEU A 20 ? 0.1001 0.1380 0.1379 0.0109  0.0105  0.0154  20  LEU A C   
147 O  O   . LEU A 20 ? 0.0970 0.1384 0.1413 0.0078  0.0069  0.0136  20  LEU A O   
148 C  CB  . LEU A 20 ? 0.1003 0.1334 0.1483 0.0069  0.0033  0.0095  20  LEU A CB  
149 C  CG  . LEU A 20 ? 0.1047 0.1376 0.1364 -0.0075 -0.0117 0.0125  20  LEU A CG  
150 C  CD1 . LEU A 20 ? 0.1182 0.1433 0.1592 -0.0092 -0.0255 0.0170  20  LEU A CD1 
151 C  CD2 . LEU A 20 ? 0.1211 0.1433 0.1430 -0.0168 -0.0179 0.0237  20  LEU A CD2 
152 N  N   . SER A 21 ? 0.1073 0.1503 0.1401 0.0174  0.0188  0.0236  21  SER A N   
153 C  CA  . SER A 21 ? 0.1378 0.1634 0.1467 0.0340  0.0281  0.0360  21  SER A CA  
154 C  C   . SER A 21 ? 0.1004 0.1467 0.1368 0.0155  0.0009  0.0239  21  SER A C   
155 O  O   . SER A 21 ? 0.1005 0.1459 0.1397 0.0013  0.0084  0.0167  21  SER A O   
156 C  CB  . SER A 21 ? 0.1941 0.1895 0.1805 0.0602  0.0562  0.0604  21  SER A CB  
157 O  OG  . SER A 21 ? 0.1480 0.2288 0.2318 0.0567  0.0269  0.0756  21  SER A OG  
158 N  N   . ALA A 22 ? 0.0878 0.1444 0.1402 0.0012  -0.0029 0.0184  22  ALA A N   
159 C  CA  . ALA A 22 ? 0.0914 0.1476 0.1362 -0.0071 -0.0101 0.0121  22  ALA A CA  
160 C  C   . ALA A 22 ? 0.0943 0.1419 0.1282 -0.0057 -0.0068 0.0050  22  ALA A C   
161 O  O   . ALA A 22 ? 0.0920 0.1530 0.1310 -0.0034 -0.0024 -0.0004 22  ALA A O   
162 C  CB  . ALA A 22 ? 0.0973 0.1575 0.1589 -0.0134 -0.0239 0.0112  22  ALA A CB  
163 N  N   . CYS A 23 ? 0.0860 0.1305 0.1289 -0.0045 -0.0052 0.0038  23  CYS A N   
164 C  CA  . CYS A 23 ? 0.0832 0.1239 0.1229 -0.0021 -0.0094 0.0019  23  CYS A CA  
165 C  C   . CYS A 23 ? 0.0869 0.1307 0.1224 0.0023  -0.0032 0.0003  23  CYS A C   
166 O  O   . CYS A 23 ? 0.0847 0.1323 0.1320 -0.0020 -0.0044 0.0010  23  CYS A O   
167 C  CB  . CYS A 23 ? 0.0897 0.1262 0.1235 -0.0024 -0.0069 0.0045  23  CYS A CB  
168 S  SG  . CYS A 23 ? 0.0904 0.1355 0.1182 -0.0096 -0.0080 0.0035  23  CYS A SG  
169 N  N   . GLN A 24 ? 0.0834 0.1316 0.1299 -0.0017 0.0023  0.0001  24  GLN A N   
170 C  CA  . GLN A 24 ? 0.0928 0.1271 0.1347 -0.0030 0.0019  0.0029  24  GLN A CA  
171 C  C   . GLN A 24 ? 0.0944 0.1311 0.1425 -0.0039 0.0009  0.0053  24  GLN A C   
172 O  O   . GLN A 24 ? 0.0994 0.1414 0.1463 -0.0064 0.0061  0.0048  24  GLN A O   
173 C  CB  . GLN A 24 ? 0.1106 0.1270 0.1373 -0.0029 0.0010  0.0027  24  GLN A CB  
174 C  CG  . GLN A 24 ? 0.1189 0.1301 0.1419 -0.0083 0.0026  -0.0028 24  GLN A CG  
175 C  CD  . GLN A 24 ? 0.1108 0.1295 0.1552 -0.0093 0.0116  -0.0077 24  GLN A CD  
176 O  OE1 . GLN A 24 ? 0.1195 0.1280 0.1818 -0.0143 0.0188  -0.0070 24  GLN A OE1 
177 N  NE2 . GLN A 24 ? 0.1259 0.1393 0.1585 -0.0131 0.0236  -0.0100 24  GLN A NE2 
178 N  N   . LYS A 25 ? 0.0984 0.1395 0.1393 0.0030  0.0080  0.0087  25  LYS A N   
179 C  CA  . LYS A 25 ? 0.1077 0.1547 0.1379 0.0096  0.0066  0.0183  25  LYS A CA  
180 C  C   . LYS A 25 ? 0.1042 0.1580 0.1283 0.0026  0.0004  0.0100  25  LYS A C   
181 O  O   . LYS A 25 ? 0.1087 0.1646 0.1401 0.0082  0.0164  0.0159  25  LYS A O   
182 C  CB  . LYS A 25 ? 0.1322 0.1751 0.1562 0.0250  -0.0053 0.0222  25  LYS A CB  
183 C  CG  . LYS A 25 ? 0.1735 0.2073 0.2113 0.0372  -0.0070 0.0291  25  LYS A CG  
184 C  CD  . LYS A 25 ? 0.1887 0.2154 0.2738 0.0362  -0.0397 0.0242  25  LYS A CD  
185 C  CE  . LYS A 25 ? 0.2537 0.2505 0.3478 0.0295  -0.0429 0.0288  25  LYS A CE  
186 N  NZ  . LYS A 25 ? 0.3136 0.2862 0.4139 0.0217  -0.0351 0.0238  25  LYS A NZ  
187 N  N   . TRP A 26 ? 0.1013 0.1512 0.1304 0.0012  0.0002  0.0043  26  TRP A N   
188 C  CA  . TRP A 26 ? 0.0985 0.1477 0.1399 0.0053  0.0003  -0.0010 26  TRP A CA  
189 C  C   . TRP A 26 ? 0.1040 0.1549 0.1335 0.0056  0.0010  0.0011  26  TRP A C   
190 O  O   . TRP A 26 ? 0.1070 0.1584 0.1485 0.0084  0.0236  0.0016  26  TRP A O   
191 C  CB  . TRP A 26 ? 0.1022 0.1483 0.1533 0.0004  0.0003  -0.0068 26  TRP A CB  
192 C  CG  . TRP A 26 ? 0.0959 0.1472 0.1312 -0.0013 -0.0048 -0.0090 26  TRP A CG  
193 C  CD1 . TRP A 26 ? 0.1169 0.1581 0.1285 0.0030  -0.0053 -0.0046 26  TRP A CD1 
194 C  CD2 . TRP A 26 ? 0.0949 0.1535 0.1308 -0.0003 -0.0086 -0.0102 26  TRP A CD2 
195 N  NE1 . TRP A 26 ? 0.1121 0.1547 0.1341 0.0081  -0.0141 -0.0059 26  TRP A NE1 
196 C  CE2 . TRP A 26 ? 0.0957 0.1532 0.1311 0.0002  -0.0127 -0.0082 26  TRP A CE2 
197 C  CE3 . TRP A 26 ? 0.1033 0.1640 0.1438 -0.0004 -0.0215 -0.0076 26  TRP A CE3 
198 C  CZ2 . TRP A 26 ? 0.1054 0.1663 0.1434 -0.0020 -0.0081 -0.0190 26  TRP A CZ2 
199 C  CZ3 . TRP A 26 ? 0.1155 0.1788 0.1425 -0.0022 -0.0143 -0.0194 26  TRP A CZ3 
200 C  CH2 . TRP A 26 ? 0.1089 0.1788 0.1476 -0.0012 -0.0059 -0.0290 26  TRP A CH2 
201 N  N   A ILE A 27 ? 0.0956 0.1537 0.1346 0.0027  0.0061  0.0064  27  ILE A N   
202 N  N   B ILE A 27 ? 0.0886 0.1511 0.1451 0.0063  0.0002  0.0005  27  ILE A N   
203 C  CA  A ILE A 27 ? 0.0877 0.1551 0.1281 -0.0008 0.0003  0.0127  27  ILE A CA  
204 C  CA  B ILE A 27 ? 0.0916 0.1649 0.1621 0.0024  -0.0005 0.0083  27  ILE A CA  
205 C  C   A ILE A 27 ? 0.1122 0.1767 0.1438 -0.0070 0.0044  0.0080  27  ILE A C   
206 C  C   B ILE A 27 ? 0.0866 0.1674 0.1380 -0.0018 0.0007  0.0119  27  ILE A C   
207 O  O   A ILE A 27 ? 0.1127 0.1782 0.1498 -0.0150 -0.0032 -0.0068 27  ILE A O   
208 O  O   B ILE A 27 ? 0.0790 0.1678 0.1411 0.0014  -0.0013 0.0045  27  ILE A O   
209 C  CB  A ILE A 27 ? 0.0895 0.1475 0.1385 0.0041  -0.0144 0.0201  27  ILE A CB  
210 C  CB  B ILE A 27 ? 0.0819 0.1550 0.1397 0.0016  -0.0088 0.0156  27  ILE A CB  
211 C  CG1 A ILE A 27 ? 0.1135 0.1695 0.1458 0.0006  -0.0039 0.0088  27  ILE A CG1 
212 C  CG1 B ILE A 27 ? 0.0984 0.1645 0.1426 0.0027  -0.0106 0.0012  27  ILE A CG1 
213 C  CG2 A ILE A 27 ? 0.1012 0.1519 0.1331 -0.0076 0.0042  0.0288  27  ILE A CG2 
214 C  CG2 B ILE A 27 ? 0.1052 0.1714 0.1424 -0.0024 -0.0134 0.0033  27  ILE A CG2 
215 C  CD1 A ILE A 27 ? 0.1205 0.1703 0.1568 0.0025  -0.0191 -0.0031 27  ILE A CD1 
216 C  CD1 B ILE A 27 ? 0.0948 0.1619 0.1493 0.0013  -0.0054 0.0062  27  ILE A CD1 
217 N  N   . HIS A 28 ? 0.0969 0.1686 0.1465 -0.0028 0.0094  0.0130  28  HIS A N   
218 C  CA  . HIS A 28 ? 0.1125 0.1713 0.1515 -0.0034 0.0113  0.0122  28  HIS A CA  
219 C  C   . HIS A 28 ? 0.1023 0.1772 0.1578 0.0065  0.0094  0.0309  28  HIS A C   
220 O  O   . HIS A 28 ? 0.1095 0.1922 0.1763 0.0055  0.0146  0.0412  28  HIS A O   
221 C  CB  . HIS A 28 ? 0.1454 0.1740 0.1598 -0.0059 0.0177  0.0209  28  HIS A CB  
222 C  CG  . HIS A 28 ? 0.1779 0.1863 0.1827 -0.0150 0.0199  0.0320  28  HIS A CG  
223 N  ND1 . HIS A 28 ? 0.2349 0.2070 0.2462 -0.0212 -0.0084 0.0447  28  HIS A ND1 
224 C  CD2 . HIS A 28 ? 0.1921 0.1912 0.2484 -0.0181 0.0310  0.0438  28  HIS A CD2 
225 C  CE1 . HIS A 28 ? 0.2529 0.2116 0.2510 -0.0186 0.0076  0.0531  28  HIS A CE1 
226 N  NE2 . HIS A 28 ? 0.2172 0.1849 0.2406 -0.0175 0.0563  0.0437  28  HIS A NE2 
227 N  N   . LYS A 29 ? 0.1064 0.1864 0.1478 0.0114  0.0108  0.0262  29  LYS A N   
228 C  CA  . LYS A 29 ? 0.1276 0.2090 0.1442 0.0155  0.0074  0.0179  29  LYS A CA  
229 C  C   . LYS A 29 ? 0.1221 0.2008 0.1601 0.0203  0.0165  0.0240  29  LYS A C   
230 O  O   . LYS A 29 ? 0.1506 0.2015 0.1701 0.0270  0.0519  0.0328  29  LYS A O   
231 C  CB  . LYS A 29 ? 0.1561 0.2323 0.1675 0.0142  0.0108  -0.0098 29  LYS A CB  
232 C  CG  . LYS A 29 ? 0.2181 0.2753 0.2258 -0.0013 0.0166  -0.0139 29  LYS A CG  
233 C  CD  . LYS A 29 ? 0.2739 0.3017 0.2734 -0.0114 0.0346  -0.0097 29  LYS A CD  
234 C  CE  . LYS A 29 ? 0.2946 0.3046 0.2816 -0.0114 0.0459  -0.0140 29  LYS A CE  
235 N  NZ  . LYS A 29 ? 0.3194 0.3206 0.3000 -0.0091 0.0441  -0.0193 29  LYS A NZ  
236 N  N   . GLN A 30 ? 0.1157 0.1881 0.1487 0.0126  0.0169  0.0203  30  GLN A N   
237 C  CA  . GLN A 30 ? 0.1129 0.1853 0.1430 0.0176  0.0147  0.0141  30  GLN A CA  
238 C  C   . GLN A 30 ? 0.1111 0.1880 0.1670 0.0209  0.0194  0.0296  30  GLN A C   
239 O  O   . GLN A 30 ? 0.1158 0.1926 0.1930 0.0252  0.0258  0.0318  30  GLN A O   
240 C  CB  . GLN A 30 ? 0.1319 0.1931 0.1531 0.0120  0.0138  0.0288  30  GLN A CB  
241 C  CG  . GLN A 30 ? 0.1247 0.1942 0.1668 0.0131  0.0213  0.0248  30  GLN A CG  
242 C  CD  . GLN A 30 ? 0.1302 0.2177 0.1804 0.0143  0.0226  0.0102  30  GLN A CD  
243 O  OE1 . GLN A 30 ? 0.1487 0.2314 0.2154 0.0406  0.0196  0.0014  30  GLN A OE1 
244 N  NE2 . GLN A 30 ? 0.1468 0.2418 0.2136 -0.0135 0.0274  -0.0178 30  GLN A NE2 
245 N  N   . ALA A 31 ? 0.1019 0.1893 0.1683 0.0119  0.0150  0.0226  31  ALA A N   
246 C  CA  . ALA A 31 ? 0.1096 0.2049 0.1821 0.0102  0.0125  0.0196  31  ALA A CA  
247 C  C   . ALA A 31 ? 0.1194 0.2241 0.1954 0.0093  0.0292  0.0241  31  ALA A C   
248 O  O   . ALA A 31 ? 0.1048 0.2295 0.2111 -0.0002 0.0309  0.0124  31  ALA A O   
249 C  CB  . ALA A 31 ? 0.1114 0.2097 0.1779 -0.0039 0.0063  0.0029  31  ALA A CB  
250 N  N   . THR A 32 ? 0.1307 0.2384 0.1883 0.0127  0.0368  0.0405  32  THR A N   
251 C  CA  . THR A 32 ? 0.1562 0.2610 0.2199 0.0084  0.0543  0.0609  32  THR A CA  
252 C  C   . THR A 32 ? 0.1978 0.2955 0.2375 0.0053  0.0649  0.0550  32  THR A C   
253 O  O   . THR A 32 ? 0.2100 0.2890 0.2381 -0.0073 0.0874  0.0636  32  THR A O   
254 C  CB  . THR A 32 ? 0.1717 0.2785 0.2583 0.0061  0.0466  0.0759  32  THR A CB  
255 O  OG1 . THR A 32 ? 0.2438 0.3363 0.3195 0.0051  0.0399  0.0748  32  THR A OG1 
256 C  CG2 . THR A 32 ? 0.2033 0.3000 0.3008 0.0070  0.0513  0.0679  32  THR A CG2 
257 N  N   . SER A 33 ? 0.1887 0.2912 0.2159 0.0174  0.0806  0.0289  33  SER A N   
258 C  CA  . SER A 33 ? 0.2204 0.3279 0.2653 0.0349  0.0733  -0.0057 33  SER A CA  
259 C  C   . SER A 33 ? 0.2138 0.3213 0.2604 0.0452  0.0784  -0.0042 33  SER A C   
260 O  O   . SER A 33 ? 0.2496 0.3561 0.3035 0.0610  0.0639  -0.0170 33  SER A O   
261 C  CB  . SER A 33 ? 0.2759 0.3863 0.3553 0.0441  0.0499  -0.0299 33  SER A CB  
262 O  OG  . SER A 33 ? 0.3024 0.4089 0.3953 0.0500  0.0396  -0.0426 33  SER A OG  
263 N  N   . ALA A 34 ? 0.1865 0.3019 0.2549 0.0403  0.0871  0.0269  34  ALA A N   
264 C  CA  . ALA A 34 ? 0.1999 0.3058 0.2790 0.0375  0.1000  0.0425  34  ALA A CA  
265 C  C   . ALA A 34 ? 0.2149 0.3114 0.2959 0.0324  0.1332  0.0586  34  ALA A C   
266 O  O   . ALA A 34 ? 0.2281 0.3143 0.3211 0.0155  0.1269  0.0711  34  ALA A O   
267 C  CB  . ALA A 34 ? 0.1933 0.3089 0.2826 0.0351  0.0940  0.0285  34  ALA A CB  
268 N  N   . GLY A 35 ? 0.2303 0.3178 0.3044 0.0462  0.1443  0.0444  35  GLY A N   
269 C  CA  . GLY A 35 ? 0.2632 0.3393 0.3469 0.0478  0.1444  0.0336  35  GLY A CA  
270 C  C   . GLY A 35 ? 0.3069 0.3707 0.3864 0.0429  0.1461  0.0332  35  GLY A C   
271 O  O   . GLY A 35 ? 0.3344 0.3904 0.4150 0.0432  0.1436  0.0343  35  GLY A O   
272 N  N   . PRO B 1  ? 0.3040 0.3505 0.4392 -0.0347 0.0830  0.0766  56  PRO B N   
273 C  CA  . PRO B 1  ? 0.2964 0.3481 0.4379 -0.0325 0.0826  0.0676  56  PRO B CA  
274 C  C   . PRO B 1  ? 0.2456 0.3068 0.3899 -0.0316 0.0921  0.0527  56  PRO B C   
275 O  O   . PRO B 1  ? 0.2595 0.3327 0.4114 -0.0321 0.0803  0.0549  56  PRO B O   
276 C  CB  . PRO B 1  ? 0.3108 0.3620 0.4519 -0.0286 0.0817  0.0721  56  PRO B CB  
277 C  CG  . PRO B 1  ? 0.3057 0.3579 0.4478 -0.0302 0.0827  0.0777  56  PRO B CG  
278 C  CD  . PRO B 1  ? 0.2911 0.3433 0.4313 -0.0356 0.0869  0.0800  56  PRO B CD  
279 N  N   . GLU B 2  ? 0.2499 0.3065 0.3914 -0.0265 0.0873  0.0326  57  GLU B N   
280 C  CA  . GLU B 2  ? 0.2487 0.3075 0.3935 -0.0183 0.0714  0.0143  57  GLU B CA  
281 C  C   . GLU B 2  ? 0.1996 0.2788 0.3392 0.0058  0.0536  -0.0040 57  GLU B C   
282 O  O   . GLU B 2  ? 0.2430 0.3099 0.3760 0.0112  0.0405  0.0009  57  GLU B O   
283 C  CB  . GLU B 2  ? 0.2989 0.3365 0.4516 -0.0277 0.0763  0.0097  57  GLU B CB  
284 C  CG  . GLU B 2  ? 0.3390 0.3603 0.4958 -0.0304 0.0812  0.0018  57  GLU B CG  
285 C  CD  . GLU B 2  ? 0.3707 0.3772 0.5290 -0.0345 0.0912  0.0000  57  GLU B CD  
286 O  OE1 . GLU B 2  ? 0.3903 0.3886 0.5477 -0.0373 0.0916  0.0019  57  GLU B OE1 
287 O  OE2 . GLU B 2  ? 0.3840 0.3869 0.5441 -0.0368 0.0925  -0.0006 57  GLU B OE2 
288 N  N   . GLN B 3  ? 0.1609 0.2716 0.3021 0.0118  0.0465  -0.0253 58  GLN B N   
289 C  CA  . GLN B 3  ? 0.1389 0.2505 0.2417 0.0005  0.0240  -0.0221 58  GLN B CA  
290 C  C   . GLN B 3  ? 0.1033 0.2248 0.2174 -0.0073 0.0214  -0.0116 58  GLN B C   
291 O  O   . GLN B 3  ? 0.1451 0.2533 0.2479 -0.0115 0.0176  -0.0180 58  GLN B O   
292 C  CB  . GLN B 3  ? 0.1388 0.2350 0.1916 -0.0100 0.0235  -0.0082 58  GLN B CB  
293 C  CG  . GLN B 3  ? 0.1622 0.2337 0.1864 -0.0269 0.0102  0.0028  58  GLN B CG  
294 C  CD  . GLN B 3  ? 0.1463 0.2063 0.1508 -0.0413 -0.0060 0.0089  58  GLN B CD  
295 O  OE1 . GLN B 3  ? 0.1682 0.2077 0.1750 -0.0509 0.0024  0.0116  58  GLN B OE1 
296 N  NE2 . GLN B 3  ? 0.1308 0.2008 0.1757 -0.0318 0.0069  0.0115  58  GLN B NE2 
297 N  N   . ARG B 4  ? 0.1144 0.2326 0.2067 -0.0079 0.0091  -0.0116 59  ARG B N   
298 C  CA  . ARG B 4  ? 0.1054 0.2276 0.1997 -0.0026 -0.0129 -0.0019 59  ARG B CA  
299 C  C   . ARG B 4  ? 0.0906 0.2143 0.1564 -0.0096 -0.0001 -0.0242 59  ARG B C   
300 O  O   . ARG B 4  ? 0.0854 0.2114 0.1583 -0.0103 -0.0096 -0.0189 59  ARG B O   
301 C  CB  . ARG B 4  ? 0.1238 0.2455 0.1795 -0.0060 -0.0230 0.0210  59  ARG B CB  
302 C  CG  . ARG B 4  ? 0.1784 0.2846 0.2223 -0.0005 -0.0220 0.0298  59  ARG B CG  
303 C  CD  . ARG B 4  ? 0.2216 0.3142 0.2455 -0.0189 -0.0184 0.0283  59  ARG B CD  
304 N  NE  . ARG B 4  ? 0.2467 0.3117 0.2271 -0.0345 -0.0142 0.0196  59  ARG B NE  
305 C  CZ  . ARG B 4  ? 0.2681 0.2952 0.1912 -0.0412 -0.0040 0.0065  59  ARG B CZ  
306 N  NH1 . ARG B 4  ? 0.2766 0.2961 0.1937 -0.0382 -0.0376 0.0057  59  ARG B NH1 
307 N  NH2 . ARG B 4  ? 0.2687 0.2911 0.1818 -0.0450 0.0004  -0.0092 59  ARG B NH2 
308 N  N   . PRO B 5  ? 0.0867 0.2165 0.1481 -0.0096 -0.0063 -0.0219 60  PRO B N   
309 C  CA  . PRO B 5  ? 0.0955 0.2163 0.1310 -0.0207 -0.0016 -0.0136 60  PRO B CA  
310 C  C   . PRO B 5  ? 0.0965 0.2026 0.1180 -0.0206 -0.0020 -0.0049 60  PRO B C   
311 O  O   . PRO B 5  ? 0.0944 0.1911 0.1233 -0.0105 -0.0090 -0.0056 60  PRO B O   
312 C  CB  . PRO B 5  ? 0.1077 0.2293 0.1563 -0.0265 0.0038  -0.0208 60  PRO B CB  
313 C  CG  . PRO B 5  ? 0.1014 0.2334 0.1656 -0.0218 -0.0035 -0.0252 60  PRO B CG  
314 C  CD  . PRO B 5  ? 0.0892 0.2264 0.1762 -0.0148 -0.0139 -0.0105 60  PRO B CD  
315 N  N   . PRO B 6  ? 0.0996 0.2067 0.1107 -0.0184 -0.0068 -0.0003 61  PRO B N   
316 C  CA  . PRO B 6  ? 0.1022 0.1962 0.1133 -0.0203 -0.0099 0.0033  61  PRO B CA  
317 C  C   . PRO B 6  ? 0.0893 0.1778 0.1176 -0.0107 -0.0117 0.0051  61  PRO B C   
318 O  O   . PRO B 6  ? 0.0870 0.1777 0.1182 -0.0113 -0.0070 0.0005  61  PRO B O   
319 C  CB  . PRO B 6  ? 0.1256 0.2124 0.1190 -0.0164 -0.0205 0.0135  61  PRO B CB  
320 C  CG  . PRO B 6  ? 0.1368 0.2282 0.1207 -0.0115 -0.0134 0.0114  61  PRO B CG  
321 C  CD  . PRO B 6  ? 0.1207 0.2243 0.1133 -0.0140 -0.0069 0.0039  61  PRO B CD  
322 N  N   . LEU B 7  ? 0.0945 0.1744 0.1259 -0.0166 -0.0047 0.0055  62  LEU B N   
323 C  CA  . LEU B 7  ? 0.0952 0.1739 0.1298 -0.0152 -0.0058 0.0010  62  LEU B CA  
324 C  C   . LEU B 7  ? 0.0792 0.1666 0.1279 -0.0167 -0.0037 -0.0036 62  LEU B C   
325 O  O   . LEU B 7  ? 0.0908 0.1711 0.1252 -0.0145 -0.0004 -0.0027 62  LEU B O   
326 C  CB  . LEU B 7  ? 0.1074 0.1733 0.1426 -0.0258 -0.0112 0.0045  62  LEU B CB  
327 C  CG  . LEU B 7  ? 0.1247 0.1843 0.1503 -0.0231 -0.0097 0.0032  62  LEU B CG  
328 C  CD1 . LEU B 7  ? 0.1374 0.1881 0.1661 -0.0241 0.0019  -0.0055 62  LEU B CD1 
329 C  CD2 . LEU B 7  ? 0.1333 0.1920 0.1595 -0.0249 -0.0079 0.0067  62  LEU B CD2 
330 N  N   . LEU B 8  ? 0.0848 0.1759 0.1164 -0.0082 -0.0059 -0.0014 63  LEU B N   
331 C  CA  . LEU B 8  ? 0.0803 0.1776 0.1155 -0.0031 -0.0044 -0.0008 63  LEU B CA  
332 C  C   . LEU B 8  ? 0.0806 0.1646 0.1162 -0.0038 -0.0181 -0.0011 63  LEU B C   
333 O  O   . LEU B 8  ? 0.0852 0.1673 0.1215 -0.0085 -0.0111 -0.0049 63  LEU B O   
334 C  CB  . LEU B 8  ? 0.0816 0.1849 0.1214 -0.0019 -0.0048 -0.0035 63  LEU B CB  
335 C  CG  . LEU B 8  ? 0.0832 0.1926 0.1296 -0.0017 -0.0116 0.0028  63  LEU B CG  
336 C  CD1 . LEU B 8  ? 0.0955 0.1977 0.1367 -0.0039 -0.0188 -0.0038 63  LEU B CD1 
337 C  CD2 . LEU B 8  ? 0.1045 0.2100 0.1451 0.0216  -0.0027 0.0001  63  LEU B CD2 
338 N  N   . ARG B 9  ? 0.0869 0.1728 0.1182 -0.0035 -0.0103 -0.0026 64  ARG B N   
339 C  CA  . ARG B 9  ? 0.0823 0.1697 0.1165 -0.0133 -0.0148 0.0001  64  ARG B CA  
340 C  C   . ARG B 9  ? 0.0895 0.1737 0.1128 -0.0208 -0.0164 0.0005  64  ARG B C   
341 O  O   . ARG B 9  ? 0.0943 0.1824 0.1159 -0.0292 -0.0035 0.0011  64  ARG B O   
342 C  CB  . ARG B 9  ? 0.0920 0.1701 0.1275 -0.0128 -0.0168 -0.0048 64  ARG B CB  
343 C  CG  . ARG B 9  ? 0.1166 0.1789 0.1287 -0.0053 -0.0295 -0.0008 64  ARG B CG  
344 C  CD  . ARG B 9  ? 0.1086 0.1889 0.1284 -0.0112 -0.0166 -0.0030 64  ARG B CD  
345 N  NE  . ARG B 9  ? 0.0931 0.1833 0.1173 -0.0194 -0.0093 -0.0011 64  ARG B NE  
346 C  CZ  . ARG B 9  ? 0.0880 0.1765 0.1215 -0.0214 -0.0030 -0.0002 64  ARG B CZ  
347 N  NH1 . ARG B 9  ? 0.0994 0.1853 0.1278 -0.0208 -0.0016 -0.0056 64  ARG B NH1 
348 N  NH2 . ARG B 9  ? 0.0975 0.1775 0.1183 -0.0209 -0.0100 0.0037  64  ARG B NH2 
349 N  N   . LEU B 10 ? 0.0855 0.1764 0.1102 -0.0133 -0.0120 -0.0007 65  LEU B N   
350 C  CA  . LEU B 10 ? 0.0797 0.1765 0.1203 -0.0102 -0.0116 0.0026  65  LEU B CA  
351 C  C   . LEU B 10 ? 0.0777 0.1708 0.1183 -0.0137 -0.0062 0.0024  65  LEU B C   
352 O  O   . LEU B 10 ? 0.0859 0.1918 0.1230 -0.0157 0.0029  -0.0062 65  LEU B O   
353 C  CB  . LEU B 10 ? 0.0912 0.1875 0.1315 -0.0103 -0.0111 0.0106  65  LEU B CB  
354 C  CG  . LEU B 10 ? 0.1148 0.2044 0.1267 -0.0103 -0.0166 0.0129  65  LEU B CG  
355 C  CD1 . LEU B 10 ? 0.1520 0.2112 0.1444 -0.0197 -0.0263 0.0254  65  LEU B CD1 
356 C  CD2 . LEU B 10 ? 0.1185 0.2192 0.1279 -0.0090 -0.0129 0.0043  65  LEU B CD2 
357 N  N   . CYS B 11 ? 0.0823 0.1603 0.1153 -0.0103 -0.0053 0.0011  66  CYS B N   
358 C  CA  . CYS B 11 ? 0.0802 0.1555 0.1133 -0.0138 -0.0105 -0.0016 66  CYS B CA  
359 C  C   . CYS B 11 ? 0.0882 0.1667 0.1119 -0.0259 -0.0133 -0.0016 66  CYS B C   
360 O  O   . CYS B 11 ? 0.1079 0.1824 0.1107 -0.0369 0.0012  0.0036  66  CYS B O   
361 C  CB  . CYS B 11 ? 0.0780 0.1439 0.1228 -0.0118 -0.0147 -0.0068 66  CYS B CB  
362 S  SG  . CYS B 11 ? 0.0898 0.1322 0.1292 -0.0052 -0.0175 -0.0042 66  CYS B SG  
363 N  N   . CYS B 12 ? 0.1144 0.1690 0.1113 -0.0387 -0.0210 0.0016  67  CYS B N   
364 C  CA  . CYS B 12 ? 0.1649 0.1775 0.1271 -0.0559 -0.0301 0.0165  67  CYS B CA  
365 C  C   . CYS B 12 ? 0.1746 0.1955 0.1201 -0.0865 -0.0073 0.0033  67  CYS B C   
366 O  O   . CYS B 12 ? 0.2177 0.2087 0.1256 -0.1033 -0.0151 0.0160  67  CYS B O   
367 C  CB  . CYS B 12 ? 0.1782 0.1705 0.1608 -0.0296 -0.0562 0.0104  67  CYS B CB  
368 S  SG  . CYS B 12 ? 0.2121 0.1743 0.2758 0.0033  -0.1088 0.0071  67  CYS B SG  
369 N  N   . THR B 13 ? 0.1510 0.2222 0.1231 -0.0858 0.0055  -0.0068 68  THR B N   
370 C  CA  . THR B 13 ? 0.1461 0.2417 0.1359 -0.0911 0.0163  -0.0215 68  THR B CA  
371 C  C   . THR B 13 ? 0.1484 0.2450 0.1191 -0.0879 0.0021  -0.0115 68  THR B C   
372 O  O   . THR B 13 ? 0.1715 0.2512 0.1264 -0.1029 0.0204  -0.0096 68  THR B O   
373 C  CB  . THR B 13 ? 0.1420 0.2809 0.1378 -0.0807 0.0081  -0.0334 68  THR B CB  
374 O  OG1 . THR B 13 ? 0.1619 0.2866 0.1453 -0.0866 0.0040  -0.0501 68  THR B OG1 
375 C  CG2 . THR B 13 ? 0.1272 0.3047 0.1645 -0.0631 0.0079  -0.0256 68  THR B CG2 
376 N  N   . GLN B 14 ? 0.1185 0.2247 0.1200 -0.0689 0.0035  -0.0088 69  GLN B N   
377 C  CA  . GLN B 14 ? 0.1141 0.2156 0.1224 -0.0510 0.0099  -0.0088 69  GLN B CA  
378 C  C   . GLN B 14 ? 0.1198 0.2063 0.1167 -0.0558 0.0131  -0.0022 69  GLN B C   
379 O  O   . GLN B 14 ? 0.1276 0.2082 0.1197 -0.0489 0.0143  -0.0091 69  GLN B O   
380 C  CB  . GLN B 14 ? 0.1131 0.2055 0.1298 -0.0462 0.0115  -0.0060 69  GLN B CB  
381 C  CG  . GLN B 14 ? 0.1031 0.2034 0.1527 -0.0316 0.0060  0.0034  69  GLN B CG  
382 C  CD  . GLN B 14 ? 0.1125 0.2105 0.1497 -0.0125 0.0066  0.0068  69  GLN B CD  
383 O  OE1 . GLN B 14 ? 0.1155 0.1994 0.1620 -0.0211 0.0077  0.0318  69  GLN B OE1 
384 N  NE2 . GLN B 14 ? 0.1258 0.2279 0.1873 0.0060  -0.0002 -0.0069 69  GLN B NE2 
385 N  N   . LEU B 15 ? 0.1240 0.2144 0.1158 -0.0638 0.0067  -0.0075 70  LEU B N   
386 C  CA  . LEU B 15 ? 0.1119 0.2205 0.1240 -0.0524 0.0029  -0.0169 70  LEU B CA  
387 C  C   . LEU B 15 ? 0.1263 0.2301 0.1185 -0.0531 0.0016  -0.0116 70  LEU B C   
388 O  O   . LEU B 15 ? 0.1175 0.2361 0.1146 -0.0426 -0.0048 -0.0006 70  LEU B O   
389 C  CB  . LEU B 15 ? 0.1149 0.2281 0.1391 -0.0449 -0.0078 -0.0161 70  LEU B CB  
390 C  CG  . LEU B 15 ? 0.1283 0.2387 0.1961 -0.0324 -0.0235 0.0235  70  LEU B CG  
391 C  CD1 . LEU B 15 ? 0.1243 0.2481 0.2067 -0.0325 0.0045  0.0015  70  LEU B CD1 
392 C  CD2 . LEU B 15 ? 0.1261 0.1994 0.2554 -0.0299 -0.0695 -0.0076 70  LEU B CD2 
393 N  N   . HIS B 16 ? 0.1351 0.2218 0.1202 -0.0695 0.0019  0.0031  71  HIS B N   
394 C  CA  . HIS B 16 ? 0.1520 0.2300 0.1310 -0.0746 -0.0140 0.0195  71  HIS B CA  
395 C  C   . HIS B 16 ? 0.1181 0.2362 0.1430 -0.0570 -0.0099 0.0393  71  HIS B C   
396 O  O   . HIS B 16 ? 0.1238 0.2423 0.1867 -0.0546 0.0111  0.0550  71  HIS B O   
397 C  CB  . HIS B 16 ? 0.1889 0.2322 0.1696 -0.0987 -0.0137 0.0032  71  HIS B CB  
398 C  CG  . HIS B 16 ? 0.2168 0.2609 0.2368 -0.0898 -0.0021 -0.0539 71  HIS B CG  
399 N  ND1 . HIS B 16 ? 0.2935 0.3205 0.3257 -0.0671 -0.0121 -0.0653 71  HIS B ND1 
400 C  CD2 . HIS B 16 ? 0.2595 0.2934 0.3091 -0.0689 -0.0122 -0.0798 71  HIS B CD2 
401 C  CE1 . HIS B 16 ? 0.2997 0.3305 0.3456 -0.0541 -0.0113 -0.0799 71  HIS B CE1 
402 N  NE2 . HIS B 16 ? 0.2727 0.3053 0.3129 -0.0576 -0.0098 -0.0892 71  HIS B NE2 
403 N  N   . GLN B 17 ? 0.1030 0.2421 0.1325 -0.0389 -0.0144 0.0391  72  GLN B N   
404 C  CA  . GLN B 17 ? 0.0930 0.2504 0.1494 -0.0158 -0.0032 0.0446  72  GLN B CA  
405 C  C   . GLN B 17 ? 0.1159 0.2672 0.1517 0.0157  0.0062  0.0385  72  GLN B C   
406 O  O   . GLN B 17 ? 0.1688 0.2945 0.1795 0.0753  0.0127  0.0155  72  GLN B O   
407 C  CB  . GLN B 17 ? 0.1089 0.2644 0.1661 -0.0151 -0.0080 0.0383  72  GLN B CB  
408 C  CG  . GLN B 17 ? 0.1421 0.2797 0.1819 -0.0030 -0.0327 0.0481  72  GLN B CG  
409 C  CD  . GLN B 17 ? 0.2170 0.3342 0.2588 -0.0012 -0.0137 0.0529  72  GLN B CD  
410 O  OE1 . GLN B 17 ? 0.3084 0.3998 0.3460 0.0032  0.0007  0.0558  72  GLN B OE1 
411 N  NE2 . GLN B 17 ? 0.2829 0.3823 0.3294 -0.0028 -0.0130 0.0449  72  GLN B NE2 
412 N  N   . GLN B 18 ? 0.0990 0.2374 0.1300 -0.0069 -0.0006 0.0265  73  GLN B N   
413 C  CA  . GLN B 18 ? 0.1136 0.2233 0.1184 -0.0022 0.0095  0.0129  73  GLN B CA  
414 C  C   . GLN B 18 ? 0.1313 0.2198 0.1108 -0.0107 0.0025  0.0130  73  GLN B C   
415 O  O   . GLN B 18 ? 0.1834 0.2314 0.1264 -0.0098 -0.0024 0.0142  73  GLN B O   
416 C  CB  . GLN B 18 ? 0.1087 0.2205 0.1271 0.0022  0.0039  0.0090  73  GLN B CB  
417 C  CG  . GLN B 18 ? 0.0992 0.2081 0.1335 0.0010  0.0043  0.0118  73  GLN B CG  
418 C  CD  . GLN B 18 ? 0.1135 0.2036 0.1402 0.0104  -0.0038 0.0062  73  GLN B CD  
419 O  OE1 . GLN B 18 ? 0.1255 0.2095 0.2015 0.0107  -0.0123 0.0122  73  GLN B OE1 
420 N  NE2 . GLN B 18 ? 0.0907 0.1789 0.1571 0.0019  0.0054  0.0053  73  GLN B NE2 
421 N  N   . ASN B 19 ? 0.1295 0.2211 0.1223 -0.0132 0.0033  0.0199  74  ASN B N   
422 C  CA  . ASN B 19 ? 0.1194 0.2197 0.1258 -0.0194 -0.0006 0.0147  74  ASN B CA  
423 C  C   . ASN B 19 ? 0.1162 0.2018 0.1235 -0.0223 0.0029  -0.0044 74  ASN B C   
424 O  O   . ASN B 19 ? 0.1229 0.2019 0.1273 -0.0181 0.0001  0.0021  74  ASN B O   
425 C  CB  . ASN B 19 ? 0.1173 0.2284 0.1204 -0.0151 -0.0009 0.0201  74  ASN B CB  
426 C  CG  . ASN B 19 ? 0.1345 0.2389 0.1256 -0.0040 0.0006  0.0267  74  ASN B CG  
427 O  OD1 . ASN B 19 ? 0.1600 0.2416 0.1581 0.0066  0.0217  0.0352  74  ASN B OD1 
428 N  ND2 . ASN B 19 ? 0.1152 0.2441 0.1369 -0.0114 -0.0067 0.0042  74  ASN B ND2 
429 N  N   . PRO B 20 ? 0.1239 0.2025 0.1300 -0.0250 0.0109  0.0048  75  PRO B N   
430 C  CA  . PRO B 20 ? 0.1327 0.2031 0.1521 -0.0228 0.0156  0.0175  75  PRO B CA  
431 C  C   . PRO B 20 ? 0.1194 0.2119 0.1417 -0.0211 0.0127  0.0267  75  PRO B C   
432 O  O   . PRO B 20 ? 0.1194 0.2131 0.1532 -0.0229 0.0221  0.0315  75  PRO B O   
433 C  CB  . PRO B 20 ? 0.1567 0.2148 0.1969 -0.0229 0.0195  0.0177  75  PRO B CB  
434 C  CG  . PRO B 20 ? 0.1589 0.2189 0.2068 -0.0346 0.0145  0.0072  75  PRO B CG  
435 C  CD  . PRO B 20 ? 0.1344 0.2035 0.1675 -0.0392 0.0012  0.0103  75  PRO B CD  
436 N  N   . GLN B 21 ? 0.1051 0.2202 0.1336 -0.0287 0.0087  0.0280  76  GLN B N   
437 C  CA  . GLN B 21 ? 0.1181 0.2381 0.1493 -0.0373 0.0019  0.0214  76  GLN B CA  
438 C  C   . GLN B 21 ? 0.1051 0.2300 0.1357 -0.0250 0.0067  0.0017  76  GLN B C   
439 O  O   . GLN B 21 ? 0.1297 0.2444 0.1777 -0.0266 -0.0249 -0.0151 76  GLN B O   
440 C  CB  . GLN B 21 ? 0.1318 0.2537 0.1540 -0.0533 -0.0112 0.0193  76  GLN B CB  
441 C  CG  . GLN B 21 ? 0.1299 0.2532 0.1283 -0.0628 0.0045  -0.0049 76  GLN B CG  
442 C  CD  . GLN B 21 ? 0.1115 0.2412 0.1216 -0.0536 0.0031  -0.0090 76  GLN B CD  
443 O  OE1 . GLN B 21 ? 0.1187 0.2272 0.1291 -0.0507 0.0058  0.0005  76  GLN B OE1 
444 N  NE2 . GLN B 21 ? 0.0983 0.2479 0.1186 -0.0513 0.0100  -0.0179 76  GLN B NE2 
445 N  N   . CYS B 22 ? 0.1029 0.2140 0.1366 -0.0155 0.0084  -0.0106 77  CYS B N   
446 C  CA  . CYS B 22 ? 0.1023 0.2027 0.1522 -0.0096 0.0139  -0.0207 77  CYS B CA  
447 C  C   . CYS B 22 ? 0.0950 0.1824 0.1542 -0.0074 0.0109  -0.0180 77  CYS B C   
448 O  O   . CYS B 22 ? 0.1060 0.1844 0.1875 -0.0157 0.0360  -0.0222 77  CYS B O   
449 C  CB  . CYS B 22 ? 0.0989 0.2055 0.1685 -0.0089 0.0215  -0.0318 77  CYS B CB  
450 S  SG  . CYS B 22 ? 0.1177 0.2100 0.1759 -0.0139 0.0390  -0.0249 77  CYS B SG  
451 N  N   . THR B 23 ? 0.0953 0.1726 0.1380 0.0030  0.0107  -0.0021 78  THR B N   
452 C  CA  . THR B 23 ? 0.0979 0.1715 0.1401 0.0057  0.0141  0.0015  78  THR B CA  
453 C  C   . THR B 23 ? 0.0888 0.1651 0.1363 0.0076  0.0081  0.0076  78  THR B C   
454 O  O   . THR B 23 ? 0.1045 0.1705 0.1509 0.0047  -0.0027 0.0182  78  THR B O   
455 C  CB  . THR B 23 ? 0.1220 0.1956 0.1733 0.0037  0.0234  -0.0223 78  THR B CB  
456 O  OG1 . THR B 23 ? 0.1445 0.2236 0.1967 -0.0027 0.0194  -0.0305 78  THR B OG1 
457 C  CG2 . THR B 23 ? 0.1535 0.2058 0.1762 -0.0188 0.0500  -0.0177 78  THR B CG2 
458 N  N   . CYS B 24 ? 0.0880 0.1700 0.1469 0.0066  0.0156  0.0196  79  CYS B N   
459 C  CA  . CYS B 24 ? 0.0857 0.1727 0.1569 0.0066  0.0036  0.0215  79  CYS B CA  
460 C  C   . CYS B 24 ? 0.0948 0.1749 0.1624 0.0082  -0.0041 0.0131  79  CYS B C   
461 O  O   . CYS B 24 ? 0.0950 0.1714 0.1815 0.0069  -0.0053 0.0102  79  CYS B O   
462 C  CB  . CYS B 24 ? 0.0912 0.1777 0.1676 0.0146  0.0093  0.0345  79  CYS B CB  
463 S  SG  . CYS B 24 ? 0.0934 0.1733 0.2001 0.0040  0.0134  0.0344  79  CYS B SG  
464 N  N   . SER B 25 ? 0.1089 0.1912 0.1483 0.0202  -0.0079 0.0043  80  SER B N   
465 C  CA  . SER B 25 ? 0.1389 0.2054 0.1534 0.0216  -0.0196 -0.0173 80  SER B CA  
466 C  C   . SER B 25 ? 0.1083 0.1831 0.1604 0.0153  -0.0072 -0.0229 80  SER B C   
467 O  O   . SER B 25 ? 0.1146 0.1920 0.1723 0.0088  -0.0105 -0.0162 80  SER B O   
468 C  CB  . SER B 25 ? 0.1976 0.2286 0.1487 0.0388  -0.0103 -0.0132 80  SER B CB  
469 O  OG  . SER B 25 ? 0.2874 0.3080 0.2653 0.0321  -0.0173 -0.0204 80  SER B OG  
470 N  N   . THR B 26 ? 0.1025 0.1719 0.1462 0.0121  0.0033  -0.0058 81  THR B N   
471 C  CA  . THR B 26 ? 0.0972 0.1663 0.1445 0.0079  0.0007  0.0017  81  THR B CA  
472 C  C   . THR B 26 ? 0.0912 0.1544 0.1486 0.0018  0.0011  -0.0048 81  THR B C   
473 O  O   . THR B 26 ? 0.0980 0.1549 0.1659 0.0068  0.0011  0.0040  81  THR B O   
474 C  CB  . THR B 26 ? 0.1073 0.1854 0.1641 0.0082  0.0054  0.0103  81  THR B CB  
475 O  OG1 . THR B 26 ? 0.0966 0.1663 0.2000 0.0019  -0.0147 0.0155  81  THR B OG1 
476 C  CG2 . THR B 26 ? 0.0973 0.1993 0.1953 0.0114  0.0212  0.0138  81  THR B CG2 
477 N  N   . LEU B 27 ? 0.1091 0.1554 0.1443 0.0030  0.0102  -0.0017 82  LEU B N   
478 C  CA  . LEU B 27 ? 0.1045 0.1471 0.1559 -0.0049 0.0231  -0.0017 82  LEU B CA  
479 C  C   . LEU B 27 ? 0.1176 0.1491 0.1668 -0.0088 0.0215  -0.0054 82  LEU B C   
480 O  O   . LEU B 27 ? 0.1477 0.1548 0.1802 -0.0187 0.0332  -0.0130 82  LEU B O   
481 C  CB  . LEU B 27 ? 0.0996 0.1509 0.1594 -0.0044 0.0206  -0.0047 82  LEU B CB  
482 C  CG  . LEU B 27 ? 0.1144 0.1656 0.1549 -0.0086 0.0253  -0.0110 82  LEU B CG  
483 C  CD1 . LEU B 27 ? 0.1119 0.1578 0.1890 -0.0153 0.0337  -0.0262 82  LEU B CD1 
484 C  CD2 . LEU B 27 ? 0.1350 0.1918 0.1674 -0.0097 0.0091  -0.0148 82  LEU B CD2 
485 N  N   . ARG B 28 ? 0.1035 0.1535 0.1948 0.0008  0.0052  -0.0019 83  ARG B N   
486 C  CA  . ARG B 28 ? 0.1026 0.1599 0.2171 0.0006  -0.0046 0.0010  83  ARG B CA  
487 C  C   . ARG B 28 ? 0.1019 0.1565 0.1912 -0.0033 -0.0056 -0.0052 83  ARG B C   
488 O  O   . ARG B 28 ? 0.1063 0.1586 0.2070 -0.0069 -0.0059 -0.0120 83  ARG B O   
489 C  CB  . ARG B 28 ? 0.1311 0.1775 0.2664 0.0062  -0.0503 0.0049  83  ARG B CB  
490 C  CG  . ARG B 28 ? 0.1651 0.2085 0.3241 -0.0025 -0.0740 -0.0115 83  ARG B CG  
491 C  CD  . ARG B 28 ? 0.1558 0.2205 0.3694 -0.0037 -0.0667 -0.0298 83  ARG B CD  
492 N  NE  . ARG B 28 ? 0.1717 0.2309 0.3943 -0.0057 -0.0841 -0.0359 83  ARG B NE  
493 C  CZ  . ARG B 28 ? 0.1846 0.2390 0.4045 -0.0127 -0.1016 -0.0372 83  ARG B CZ  
494 N  NH1 . ARG B 28 ? 0.2211 0.2565 0.4339 -0.0105 -0.0951 -0.0448 83  ARG B NH1 
495 N  NH2 . ARG B 28 ? 0.1904 0.2465 0.4105 -0.0307 -0.1021 -0.0441 83  ARG B NH2 
496 N  N   . ARG B 29 ? 0.1058 0.1612 0.1717 0.0011  -0.0036 -0.0104 84  ARG B N   
497 C  CA  . ARG B 29 ? 0.1141 0.1667 0.1784 0.0039  0.0057  -0.0161 84  ARG B CA  
498 C  C   . ARG B 29 ? 0.1006 0.1519 0.1857 -0.0026 0.0002  -0.0051 84  ARG B C   
499 O  O   . ARG B 29 ? 0.1137 0.1589 0.2040 -0.0023 0.0079  -0.0067 84  ARG B O   
500 C  CB  . ARG B 29 ? 0.1269 0.1776 0.1954 0.0044  0.0198  -0.0276 84  ARG B CB  
501 C  CG  . ARG B 29 ? 0.1461 0.1960 0.2834 0.0025  0.0137  -0.0238 84  ARG B CG  
502 C  CD  . ARG B 29 ? 0.1555 0.2020 0.3172 0.0145  0.0307  -0.0208 84  ARG B CD  
503 N  NE  . ARG B 29 ? 0.1701 0.2118 0.3585 0.0198  0.0215  -0.0232 84  ARG B NE  
504 C  CZ  . ARG B 29 ? 0.1875 0.2202 0.3858 0.0271  0.0308  -0.0203 84  ARG B CZ  
505 N  NH1 . ARG B 29 ? 0.2326 0.2545 0.4146 0.0205  0.0402  -0.0122 84  ARG B NH1 
506 N  NH2 . ARG B 29 ? 0.2019 0.2350 0.4121 0.0361  0.0239  -0.0231 84  ARG B NH2 
507 N  N   . ALA B 30 ? 0.1123 0.1565 0.1793 -0.0012 -0.0050 0.0048  85  ALA B N   
508 C  CA  . ALA B 30 ? 0.1244 0.1628 0.1826 -0.0167 -0.0051 0.0108  85  ALA B CA  
509 C  C   . ALA B 30 ? 0.1269 0.1536 0.1657 -0.0150 -0.0032 -0.0019 85  ALA B C   
510 O  O   . ALA B 30 ? 0.1256 0.1516 0.1841 -0.0148 -0.0051 0.0026  85  ALA B O   
511 C  CB  . ALA B 30 ? 0.1210 0.1724 0.1805 -0.0306 -0.0168 0.0156  85  ALA B CB  
512 N  N   . ALA B 31 ? 0.1200 0.1480 0.1828 -0.0092 0.0089  -0.0130 86  ALA B N   
513 C  CA  . ALA B 31 ? 0.1182 0.1508 0.1757 -0.0046 0.0134  -0.0153 86  ALA B CA  
514 C  C   . ALA B 31 ? 0.1037 0.1480 0.1698 -0.0002 0.0044  -0.0183 86  ALA B C   
515 O  O   . ALA B 31 ? 0.1180 0.1527 0.1743 -0.0055 0.0209  -0.0112 86  ALA B O   
516 C  CB  . ALA B 31 ? 0.1350 0.1522 0.1930 0.0055  0.0166  -0.0145 86  ALA B CB  
517 N  N   . MET B 32 ? 0.1134 0.1479 0.1684 -0.0035 0.0052  -0.0216 87  MET B N   
518 C  CA  . MET B 32 ? 0.1013 0.1460 0.1837 -0.0088 0.0019  -0.0233 87  MET B CA  
519 C  C   . MET B 32 ? 0.1108 0.1535 0.1690 -0.0106 0.0091  -0.0246 87  MET B C   
520 O  O   . MET B 32 ? 0.1243 0.1545 0.1862 -0.0188 0.0094  -0.0124 87  MET B O   
525 N  N   . ALA B 33 ? 0.1064 0.1541 0.1740 -0.0030 0.0011  -0.0212 88  ALA B N   
526 C  CA  . ALA B 33 ? 0.1194 0.1552 0.1775 -0.0116 -0.0011 -0.0139 88  ALA B CA  
527 C  C   . ALA B 33 ? 0.1277 0.1524 0.1797 -0.0237 -0.0114 -0.0094 88  ALA B C   
528 O  O   . ALA B 33 ? 0.1225 0.1512 0.1931 -0.0228 -0.0038 -0.0003 88  ALA B O   
529 C  CB  . ALA B 33 ? 0.1244 0.1578 0.1891 -0.0012 -0.0033 -0.0071 88  ALA B CB  
530 N  N   . VAL B 34 ? 0.1677 0.1577 0.1658 -0.0394 0.0027  -0.0139 89  VAL B N   
531 C  CA  . VAL B 34 ? 0.2083 0.1718 0.1865 -0.0367 0.0069  -0.0263 89  VAL B CA  
532 C  C   . VAL B 34 ? 0.1984 0.1471 0.1767 -0.0160 0.0393  -0.0254 89  VAL B C   
533 O  O   . VAL B 34 ? 0.2110 0.1443 0.1894 -0.0080 0.0618  -0.0101 89  VAL B O   
534 C  CB  . VAL B 34 ? 0.1976 0.2208 0.2261 -0.0217 0.0133  -0.0349 89  VAL B CB  
535 C  CG1 . VAL B 34 ? 0.1499 0.1987 0.2227 -0.0201 0.0244  -0.0338 89  VAL B CG1 
536 C  CG2 . VAL B 34 ? 0.1813 0.2128 0.2332 -0.0162 0.0001  -0.0371 89  VAL B CG2 
537 N  N   . ARG B 35 ? 0.1969 0.1585 0.1884 0.0033  0.0417  -0.0144 90  ARG B N   
538 C  CA  . ARG B 35 ? 0.1702 0.1598 0.2173 0.0110  0.0533  -0.0079 90  ARG B CA  
539 C  C   . ARG B 35 ? 0.1566 0.1663 0.2304 0.0048  0.0376  -0.0139 90  ARG B C   
540 O  O   . ARG B 35 ? 0.1674 0.1558 0.2490 0.0025  0.0783  0.0050  90  ARG B O   
541 C  CB  . ARG B 35 ? 0.1713 0.1795 0.2441 0.0043  0.0607  0.0064  90  ARG B CB  
542 C  CG  . ARG B 35 ? 0.1815 0.2117 0.2845 0.0021  0.0538  -0.0071 90  ARG B CG  
543 C  CD  . ARG B 35 ? 0.2057 0.2379 0.3259 0.0088  0.0354  -0.0319 90  ARG B CD  
544 N  NE  . ARG B 35 ? 0.2067 0.2457 0.3541 0.0100  0.0048  -0.0416 90  ARG B NE  
545 C  CZ  . ARG B 35 ? 0.2386 0.2677 0.3980 0.0116  -0.0010 -0.0480 90  ARG B CZ  
546 N  NH1 . ARG B 35 ? 0.2422 0.2706 0.4089 0.0125  0.0130  -0.0506 90  ARG B NH1 
547 N  NH2 . ARG B 35 ? 0.2346 0.2656 0.4039 0.0133  -0.0092 -0.0492 90  ARG B NH2 
548 N  N   . THR B 36 ? 0.1370 0.1571 0.2079 -0.0057 0.0303  -0.0228 91  THR B N   
549 C  CA  . THR B 36 ? 0.1506 0.1600 0.2147 -0.0183 0.0376  -0.0361 91  THR B CA  
550 C  C   . THR B 36 ? 0.1305 0.1469 0.2270 -0.0098 0.0500  -0.0344 91  THR B C   
551 O  O   . THR B 36 ? 0.1289 0.1470 0.2688 -0.0049 0.0512  -0.0038 91  THR B O   
552 C  CB  . THR B 36 ? 0.2234 0.1968 0.2511 -0.0240 0.0591  -0.0495 91  THR B CB  
553 O  OG1 . THR B 36 ? 0.2786 0.2598 0.3268 -0.0227 0.0429  -0.0557 91  THR B OG1 
554 C  CG2 . THR B 36 ? 0.1993 0.2025 0.2656 -0.0282 0.0703  -0.0562 91  THR B CG2 
555 N  N   . ARG B 37 ? 0.1359 0.1517 0.2303 -0.0090 0.0411  -0.0414 92  ARG B N   
556 C  CA  . ARG B 37 ? 0.1430 0.1526 0.2641 0.0159  0.0244  -0.0335 92  ARG B CA  
557 C  C   . ARG B 37 ? 0.1793 0.1663 0.2599 0.0495  0.0244  -0.0191 92  ARG B C   
558 O  O   . ARG B 37 ? 0.1913 0.1817 0.2812 0.0602  0.0288  -0.0104 92  ARG B O   
559 C  CB  . ARG B 37 ? 0.1534 0.1552 0.3113 0.0089  0.0058  -0.0317 92  ARG B CB  
560 C  CG  . ARG B 37 ? 0.1730 0.1692 0.2718 -0.0007 0.0203  -0.0247 92  ARG B CG  
561 C  CD  . ARG B 37 ? 0.1472 0.1468 0.1861 -0.0039 0.0295  -0.0069 92  ARG B CD  
562 N  NE  . ARG B 37 ? 0.1591 0.1529 0.1666 -0.0107 0.0164  0.0079  92  ARG B NE  
563 C  CZ  . ARG B 37 ? 0.1290 0.1423 0.1717 -0.0083 0.0107  0.0013  92  ARG B CZ  
564 N  NH1 . ARG B 37 ? 0.1089 0.1375 0.1636 -0.0044 0.0084  0.0089  92  ARG B NH1 
565 N  NH2 . ARG B 37 ? 0.1731 0.1557 0.1768 -0.0154 0.0252  -0.0175 92  ARG B NH2 
566 N  N   . GLN B 38 ? 0.2035 0.1716 0.2275 0.0556  0.0147  -0.0208 93  GLN B N   
567 C  CA  . GLN B 38 ? 0.2361 0.1931 0.2339 0.0520  0.0277  -0.0028 93  GLN B CA  
568 C  C   . GLN B 38 ? 0.2182 0.2060 0.2436 0.0532  0.0505  0.0136  93  GLN B C   
569 O  O   . GLN B 38 ? 0.2509 0.2412 0.2681 0.0539  0.0523  0.0172  93  GLN B O   
570 C  CB  . GLN B 38 ? 0.2496 0.1914 0.2273 0.0380  0.0416  -0.0050 93  GLN B CB  
571 C  CG  . GLN B 38 ? 0.2929 0.2393 0.2923 0.0182  0.0428  0.0219  93  GLN B CG  
572 C  CD  . GLN B 38 ? 0.2880 0.2444 0.3174 -0.0010 0.0351  0.0438  93  GLN B CD  
573 O  OE1 . GLN B 38 ? 0.2752 0.2313 0.3083 -0.0078 0.0302  0.0548  93  GLN B OE1 
574 N  NE2 . GLN B 38 ? 0.2938 0.2552 0.3346 -0.0067 0.0284  0.0480  93  GLN B NE2 
575 N  N   . GLY B 39 ? 0.1974 0.2129 0.2653 0.0458  0.0629  0.0211  94  GLY B N   
576 C  CA  . GLY B 39 ? 0.2150 0.2357 0.3001 0.0316  0.0717  0.0318  94  GLY B CA  
577 C  C   . GLY B 39 ? 0.1998 0.2277 0.2896 0.0267  0.0811  0.0426  94  GLY B C   
578 O  O   . GLY B 39 ? 0.2091 0.2375 0.3160 0.0255  0.0848  0.0540  94  GLY B O   
579 N  N   . ILE B 40 ? 0.1848 0.2167 0.2743 0.0308  0.0638  0.0352  95  ILE B N   
580 C  CA  . ILE B 40 ? 0.1844 0.2260 0.2714 0.0348  0.0533  0.0218  95  ILE B CA  
581 C  C   . ILE B 40 ? 0.1816 0.2310 0.3077 0.0165  0.0543  0.0213  95  ILE B C   
582 O  O   . ILE B 40 ? 0.1940 0.2479 0.3173 0.0120  0.0384  0.0139  95  ILE B O   
583 C  CB  . ILE B 40 ? 0.1859 0.2342 0.2585 0.0493  0.0419  0.0132  95  ILE B CB  
584 C  CG1 . ILE B 40 ? 0.2018 0.2450 0.2744 0.0569  0.0210  0.0098  95  ILE B CG1 
585 C  CG2 . ILE B 40 ? 0.1867 0.2378 0.2665 0.0478  0.0368  0.0140  95  ILE B CG2 
586 C  CD1 . ILE B 40 ? 0.2433 0.2762 0.3049 0.0506  0.0084  0.0112  95  ILE B CD1 
587 N  N   . SER B 41 ? 0.1920 0.2438 0.3535 0.0037  0.0387  0.0216  96  SER B N   
588 C  CA  . SER B 41 ? 0.2142 0.2622 0.4018 -0.0086 0.0279  0.0176  96  SER B CA  
589 C  C   . SER B 41 ? 0.1783 0.2358 0.3699 -0.0217 0.0278  0.0200  96  SER B C   
590 O  O   . SER B 41 ? 0.2140 0.2684 0.4035 -0.0268 0.0087  0.0133  96  SER B O   
591 C  CB  . SER B 41 ? 0.2553 0.2903 0.4608 -0.0072 0.0291  0.0126  96  SER B CB  
592 O  OG  . SER B 41 ? 0.3081 0.3254 0.5142 -0.0029 0.0271  0.0076  96  SER B OG  
593 N  N   . ALA B 42 ? 0.1633 0.2292 0.3641 -0.0343 0.0385  0.0310  97  ALA B N   
594 C  CA  . ALA B 42 ? 0.1604 0.2322 0.3675 -0.0357 0.0321  0.0338  97  ALA B CA  
595 C  C   . ALA B 42 ? 0.1540 0.2346 0.3598 -0.0327 0.0298  0.0375  97  ALA B C   
596 O  O   . ALA B 42 ? 0.1408 0.2221 0.3382 -0.0366 0.0377  0.0396  97  ALA B O   
597 C  CB  . ALA B 42 ? 0.1773 0.2388 0.3727 -0.0363 0.0492  0.0364  97  ALA B CB  
598 N  N   . SER B 43 ? 0.1435 0.2391 0.3699 -0.0341 0.0033  0.0380  98  SER B N   
599 C  CA  . SER B 43 ? 0.1532 0.2509 0.3688 -0.0310 -0.0150 0.0227  98  SER B CA  
600 C  C   . SER B 43 ? 0.1270 0.2356 0.3290 -0.0178 -0.0115 0.0278  98  SER B C   
601 O  O   . SER B 43 ? 0.1322 0.2364 0.3176 -0.0079 0.0080  0.0338  98  SER B O   
602 C  CB  . SER B 43 ? 0.1855 0.2746 0.4048 -0.0375 -0.0243 0.0110  98  SER B CB  
603 O  OG  . SER B 43 ? 0.2475 0.3224 0.4643 -0.0366 -0.0236 0.0069  98  SER B OG  
604 N  N   . SER B 44 ? 0.1184 0.2372 0.3109 -0.0098 0.0182  0.0352  99  SER B N   
605 C  CA  . SER B 44 ? 0.1207 0.2352 0.2903 0.0058  0.0413  0.0299  99  SER B CA  
606 C  C   . SER B 44 ? 0.1239 0.2174 0.2441 0.0053  0.0389  0.0352  99  SER B C   
607 O  O   . SER B 44 ? 0.1219 0.2073 0.2338 0.0007  0.0402  0.0397  99  SER B O   
608 C  CB  . SER B 44 ? 0.1309 0.2532 0.3074 0.0180  0.0627  0.0216  99  SER B CB  
609 O  OG  . SER B 44 ? 0.1934 0.2952 0.3422 0.0000  0.0684  0.0354  99  SER B OG  
610 N  N   . GLN B 45 ? 0.1208 0.1990 0.2447 0.0004  0.0312  0.0424  100 GLN B N   
611 C  CA  . GLN B 45 ? 0.1162 0.1895 0.2248 0.0013  0.0371  0.0393  100 GLN B CA  
612 C  C   . GLN B 45 ? 0.1157 0.1819 0.2101 0.0038  0.0212  0.0326  100 GLN B C   
613 O  O   . GLN B 45 ? 0.1045 0.1740 0.1996 -0.0020 0.0228  0.0265  100 GLN B O   
614 C  CB  . GLN B 45 ? 0.1307 0.2087 0.2283 -0.0078 0.0246  0.0504  100 GLN B CB  
615 C  CG  . GLN B 45 ? 0.1537 0.2181 0.2278 -0.0137 0.0382  0.0604  100 GLN B CG  
616 C  CD  . GLN B 45 ? 0.2112 0.2353 0.2479 -0.0097 0.0474  0.0703  100 GLN B CD  
617 O  OE1 . GLN B 45 ? 0.2689 0.2605 0.2803 -0.0049 0.0354  0.0719  100 GLN B OE1 
618 N  NE2 . GLN B 45 ? 0.2611 0.2677 0.2822 -0.0059 0.0461  0.0739  100 GLN B NE2 
619 N  N   . VAL B 46 ? 0.1171 0.1757 0.2324 -0.0069 0.0114  0.0304  101 VAL B N   
620 C  CA  . VAL B 46 ? 0.1168 0.1691 0.2169 -0.0080 0.0166  0.0128  101 VAL B CA  
621 C  C   . VAL B 46 ? 0.1239 0.1743 0.1966 -0.0065 -0.0014 -0.0030 101 VAL B C   
622 O  O   . VAL B 46 ? 0.1157 0.1682 0.1921 -0.0101 0.0079  -0.0022 101 VAL B O   
623 C  CB  . VAL B 46 ? 0.1612 0.1814 0.2415 -0.0274 -0.0003 0.0098  101 VAL B CB  
624 C  CG1 . VAL B 46 ? 0.1996 0.2072 0.2570 -0.0322 -0.0167 -0.0063 101 VAL B CG1 
625 C  CG2 . VAL B 46 ? 0.1742 0.1889 0.2534 -0.0290 -0.0054 0.0093  101 VAL B CG2 
626 N  N   . GLN B 47 ? 0.1188 0.1687 0.1970 -0.0054 -0.0038 0.0085  102 GLN B N   
627 C  CA  . GLN B 47 ? 0.1191 0.1820 0.1874 -0.0014 0.0019  0.0069  102 GLN B CA  
628 C  C   . GLN B 47 ? 0.1068 0.1659 0.1679 0.0072  0.0030  0.0055  102 GLN B C   
629 O  O   . GLN B 47 ? 0.1130 0.1682 0.1531 -0.0004 0.0130  0.0063  102 GLN B O   
630 C  CB  . GLN B 47 ? 0.1196 0.1974 0.2456 0.0006  -0.0324 0.0219  102 GLN B CB  
631 C  CG  . GLN B 47 ? 0.1591 0.2346 0.3182 -0.0134 -0.0631 0.0034  102 GLN B CG  
632 C  CD  . GLN B 47 ? 0.1671 0.2668 0.3827 -0.0081 -0.0543 -0.0083 102 GLN B CD  
633 O  OE1 . GLN B 47 ? 0.1879 0.2867 0.4270 0.0056  -0.0459 -0.0159 102 GLN B OE1 
634 N  NE2 . GLN B 47 ? 0.1761 0.2761 0.3963 -0.0177 -0.0680 -0.0050 102 GLN B NE2 
635 N  N   . ARG B 48 ? 0.1007 0.1611 0.1615 0.0062  0.0132  0.0090  103 ARG B N   
636 C  CA  . ARG B 48 ? 0.1025 0.1615 0.1422 0.0088  0.0217  0.0039  103 ARG B CA  
637 C  C   . ARG B 48 ? 0.0967 0.1524 0.1373 0.0098  0.0180  0.0064  103 ARG B C   
638 O  O   . ARG B 48 ? 0.1028 0.1553 0.1355 0.0090  0.0182  0.0033  103 ARG B O   
639 C  CB  . ARG B 48 ? 0.1010 0.1720 0.1452 0.0157  0.0203  0.0077  103 ARG B CB  
640 C  CG  . ARG B 48 ? 0.1057 0.1806 0.1362 0.0199  0.0201  0.0069  103 ARG B CG  
641 C  CD  . ARG B 48 ? 0.1134 0.1880 0.1463 0.0172  0.0212  0.0061  103 ARG B CD  
642 N  NE  . ARG B 48 ? 0.1230 0.1930 0.1411 0.0289  0.0155  0.0047  103 ARG B NE  
643 C  CZ  . ARG B 48 ? 0.1172 0.1881 0.1251 0.0306  0.0148  0.0035  103 ARG B CZ  
644 N  NH1 . ARG B 48 ? 0.1244 0.1956 0.1413 0.0247  -0.0049 0.0049  103 ARG B NH1 
645 N  NH2 . ARG B 48 ? 0.1253 0.2005 0.1306 0.0328  -0.0004 0.0000  103 ARG B NH2 
646 N  N   . LEU B 49 ? 0.1041 0.1525 0.1496 0.0094  0.0153  0.0065  104 LEU B N   
647 C  CA  . LEU B 49 ? 0.1047 0.1470 0.1495 0.0108  0.0147  0.0025  104 LEU B CA  
648 C  C   . LEU B 49 ? 0.1007 0.1407 0.1536 0.0102  0.0171  0.0028  104 LEU B C   
649 O  O   . LEU B 49 ? 0.1061 0.1505 0.1409 0.0104  0.0141  -0.0005 104 LEU B O   
650 C  CB  . LEU B 49 ? 0.1233 0.1549 0.1664 0.0081  0.0096  -0.0027 104 LEU B CB  
651 C  CG  . LEU B 49 ? 0.1168 0.1587 0.2134 0.0115  -0.0057 -0.0181 104 LEU B CG  
652 C  CD1 . LEU B 49 ? 0.1524 0.1714 0.2582 0.0206  0.0084  -0.0077 104 LEU B CD1 
653 C  CD2 . LEU B 49 ? 0.1386 0.1754 0.2309 0.0047  0.0229  -0.0173 104 LEU B CD2 
654 N  N   . PHE B 50 ? 0.1080 0.1533 0.1425 0.0110  0.0108  -0.0001 105 PHE B N   
655 C  CA  . PHE B 50 ? 0.1058 0.1516 0.1548 0.0078  0.0189  -0.0047 105 PHE B CA  
656 C  C   . PHE B 50 ? 0.1008 0.1565 0.1283 0.0079  0.0032  -0.0028 105 PHE B C   
657 O  O   . PHE B 50 ? 0.1045 0.1586 0.1308 0.0053  0.0139  0.0021  105 PHE B O   
658 C  CB  . PHE B 50 ? 0.1172 0.1608 0.1541 0.0079  0.0046  -0.0149 105 PHE B CB  
659 C  CG  . PHE B 50 ? 0.1399 0.1724 0.1506 0.0001  0.0032  -0.0177 105 PHE B CG  
660 C  CD1 . PHE B 50 ? 0.2001 0.1656 0.1861 -0.0095 0.0304  -0.0304 105 PHE B CD1 
661 C  CD2 . PHE B 50 ? 0.1499 0.1703 0.1830 0.0076  0.0217  -0.0194 105 PHE B CD2 
662 C  CE1 . PHE B 50 ? 0.2389 0.1864 0.2151 -0.0082 0.0255  -0.0235 105 PHE B CE1 
663 C  CE2 . PHE B 50 ? 0.1614 0.1817 0.1954 0.0085  0.0110  -0.0261 105 PHE B CE2 
664 C  CZ  . PHE B 50 ? 0.1970 0.1861 0.1994 0.0045  0.0133  -0.0286 105 PHE B CZ  
665 N  N   . GLU B 51 ? 0.0936 0.1509 0.1281 0.0048  0.0064  0.0007  106 GLU B N   
666 C  CA  . GLU B 51 ? 0.0927 0.1541 0.1300 0.0061  0.0041  0.0041  106 GLU B CA  
667 C  C   . GLU B 51 ? 0.0809 0.1476 0.1225 0.0156  0.0087  0.0061  106 GLU B C   
668 O  O   . GLU B 51 ? 0.0894 0.1585 0.1242 0.0086  0.0046  0.0084  106 GLU B O   
669 C  CB  . GLU B 51 ? 0.0870 0.1544 0.1346 0.0103  0.0045  0.0036  106 GLU B CB  
670 C  CG  . GLU B 51 ? 0.0950 0.1687 0.1309 0.0119  0.0136  0.0039  106 GLU B CG  
671 C  CD  . GLU B 51 ? 0.1027 0.1943 0.1251 0.0286  0.0045  0.0057  106 GLU B CD  
672 O  OE1 . GLU B 51 ? 0.1092 0.2155 0.1231 0.0375  0.0028  0.0135  106 GLU B OE1 
673 O  OE2 . GLU B 51 ? 0.1026 0.2064 0.1241 0.0281  -0.0017 0.0015  106 GLU B OE2 
674 N  N   . THR B 52 ? 0.0890 0.1555 0.1269 0.0113  0.0015  0.0035  107 THR B N   
675 C  CA  . THR B 52 ? 0.0910 0.1631 0.1227 0.0105  0.0000  0.0071  107 THR B CA  
676 C  C   . THR B 52 ? 0.0872 0.1632 0.1207 0.0149  -0.0055 0.0059  107 THR B C   
677 O  O   . THR B 52 ? 0.0889 0.1733 0.1272 0.0112  -0.0034 0.0015  107 THR B O   
678 C  CB  . THR B 52 ? 0.1000 0.1788 0.1208 0.0102  0.0022  0.0152  107 THR B CB  
679 O  OG1 . THR B 52 ? 0.1128 0.1774 0.1229 0.0122  0.0111  0.0098  107 THR B OG1 
680 C  CG2 . THR B 52 ? 0.1077 0.1954 0.1374 0.0055  -0.0104 0.0316  107 THR B CG2 
681 N  N   . ALA B 53 ? 0.0900 0.1642 0.1282 0.0186  0.0008  0.0012  108 ALA B N   
682 C  CA  . ALA B 53 ? 0.0848 0.1670 0.1339 0.0172  0.0033  0.0021  108 ALA B CA  
683 C  C   . ALA B 53 ? 0.0847 0.1733 0.1384 0.0096  0.0105  -0.0013 108 ALA B C   
684 O  O   . ALA B 53 ? 0.0897 0.1877 0.1689 0.0061  0.0209  0.0099  108 ALA B O   
685 C  CB  . ALA B 53 ? 0.1048 0.1738 0.1397 0.0223  0.0105  -0.0035 108 ALA B CB  
686 N  N   A ARG B 54 ? 0.0933 0.1785 0.1223 -0.0032 0.0101  0.0135  109 ARG B N   
687 N  N   B ARG B 54 ? 0.0993 0.1904 0.1344 -0.0014 0.0003  0.0009  109 ARG B N   
688 C  CA  A ARG B 54 ? 0.1010 0.1841 0.1286 -0.0007 0.0057  0.0172  109 ARG B CA  
689 C  CA  B ARG B 54 ? 0.0971 0.1916 0.1310 -0.0034 -0.0051 0.0062  109 ARG B CA  
690 C  C   A ARG B 54 ? 0.1131 0.1962 0.1457 0.0066  0.0058  0.0110  109 ARG B C   
691 C  C   B ARG B 54 ? 0.0539 0.1635 0.1061 0.0059  -0.0018 0.0098  109 ARG B C   
692 O  O   A ARG B 54 ? 0.1037 0.1919 0.1435 -0.0078 -0.0011 0.0043  109 ARG B O   
693 O  O   B ARG B 54 ? 0.0763 0.1804 0.1144 -0.0075 -0.0067 0.0007  109 ARG B O   
694 C  CB  A ARG B 54 ? 0.1125 0.1888 0.1329 -0.0058 0.0155  0.0222  109 ARG B CB  
695 C  CB  B ARG B 54 ? 0.1000 0.1837 0.1180 -0.0142 -0.0228 0.0024  109 ARG B CB  
696 C  CG  A ARG B 54 ? 0.1173 0.2005 0.1413 -0.0044 0.0155  0.0095  109 ARG B CG  
697 C  CG  B ARG B 54 ? 0.1197 0.1994 0.1376 -0.0281 -0.0192 -0.0024 109 ARG B CG  
698 C  CD  A ARG B 54 ? 0.1237 0.2129 0.1935 0.0074  0.0030  -0.0162 109 ARG B CD  
699 C  CD  B ARG B 54 ? 0.1374 0.2082 0.1728 -0.0444 -0.0311 0.0079  109 ARG B CD  
700 N  NE  A ARG B 54 ? 0.1134 0.2117 0.1888 0.0061  -0.0058 -0.0234 109 ARG B NE  
701 N  NE  B ARG B 54 ? 0.0983 0.1912 0.1591 -0.0421 -0.0340 0.0255  109 ARG B NE  
702 C  CZ  A ARG B 54 ? 0.1218 0.2058 0.1631 0.0230  -0.0264 -0.0199 109 ARG B CZ  
703 C  CZ  B ARG B 54 ? 0.1183 0.2084 0.1877 -0.0053 -0.0362 -0.0044 109 ARG B CZ  
704 N  NH1 A ARG B 54 ? 0.1820 0.2182 0.1907 0.0094  -0.0603 -0.0194 109 ARG B NH1 
705 N  NH1 B ARG B 54 ? 0.1651 0.2115 0.1957 0.0236  -0.0479 -0.0206 109 ARG B NH1 
706 N  NH2 A ARG B 54 ? 0.2165 0.2603 0.2168 0.0136  0.0058  -0.0148 109 ARG B NH2 
707 N  NH2 B ARG B 54 ? 0.1156 0.1997 0.1892 0.0202  -0.0424 -0.0086 109 ARG B NH2 
708 N  N   . HIS B 55 ? 0.1060 0.1817 0.1264 0.0239  0.0020  0.0074  110 HIS B N   
709 C  CA  . HIS B 55 ? 0.1268 0.1874 0.1238 0.0401  -0.0027 0.0080  110 HIS B CA  
710 C  C   . HIS B 55 ? 0.1328 0.1822 0.1390 0.0491  -0.0154 -0.0071 110 HIS B C   
711 O  O   . HIS B 55 ? 0.1429 0.1870 0.1907 0.0448  -0.0270 -0.0141 110 HIS B O   
712 C  CB  . HIS B 55 ? 0.1421 0.2012 0.1317 0.0540  0.0019  0.0011  110 HIS B CB  
713 C  CG  . HIS B 55 ? 0.1316 0.2066 0.1436 0.0569  0.0210  0.0186  110 HIS B CG  
714 N  ND1 . HIS B 55 ? 0.1585 0.2229 0.1762 0.0594  0.0268  -0.0111 110 HIS B ND1 
715 C  CD2 . HIS B 55 ? 0.1330 0.2325 0.1582 0.0313  0.0166  0.0630  110 HIS B CD2 
716 C  CE1 . HIS B 55 ? 0.1451 0.2357 0.2140 0.0501  0.0373  0.0197  110 HIS B CE1 
717 N  NE2 . HIS B 55 ? 0.1096 0.2341 0.1826 0.0274  0.0173  0.0585  110 HIS B NE2 
718 N  N   . LEU B 56 ? 0.1571 0.1873 0.1462 0.0584  -0.0401 -0.0156 111 LEU B N   
719 C  CA  . LEU B 56 ? 0.1699 0.1901 0.1938 0.0623  -0.0701 -0.0338 111 LEU B CA  
720 C  C   . LEU B 56 ? 0.1725 0.1877 0.2541 0.0448  -0.1145 -0.0421 111 LEU B C   
721 O  O   . LEU B 56 ? 0.2283 0.1938 0.3081 0.0353  -0.1533 -0.0411 111 LEU B O   
722 C  CB  . LEU B 56 ? 0.1521 0.1907 0.1667 0.0574  -0.0530 -0.0237 111 LEU B CB  
723 C  CG  . LEU B 56 ? 0.1016 0.1796 0.1643 0.0240  -0.0343 -0.0303 111 LEU B CG  
724 C  CD1 . LEU B 56 ? 0.1040 0.1799 0.1712 0.0177  -0.0332 -0.0245 111 LEU B CD1 
725 C  CD2 . LEU B 56 ? 0.1378 0.2021 0.1602 0.0119  -0.0276 -0.0305 111 LEU B CD2 
726 N  N   . PRO B 57 ? 0.1150 0.1952 0.2732 0.0042  -0.0601 -0.0333 112 PRO B N   
727 C  CA  . PRO B 57 ? 0.1270 0.2016 0.3296 -0.0217 -0.0554 -0.0145 112 PRO B CA  
728 C  C   . PRO B 57 ? 0.2059 0.2071 0.3286 -0.0246 -0.1070 -0.0135 112 PRO B C   
729 O  O   . PRO B 57 ? 0.2340 0.2287 0.3693 -0.0276 -0.1004 -0.0140 112 PRO B O   
730 C  CB  . PRO B 57 ? 0.1371 0.2171 0.3168 -0.0460 0.0271  -0.0059 112 PRO B CB  
731 C  CG  . PRO B 57 ? 0.1415 0.2238 0.2777 -0.0507 0.0340  -0.0051 112 PRO B CG  
732 C  CD  . PRO B 57 ? 0.1004 0.2118 0.2271 -0.0207 -0.0119 -0.0245 112 PRO B CD  
733 N  N   . LYS B 58 ? 0.2378 0.1972 0.3146 -0.0024 -0.1193 -0.0042 113 LYS B N   
734 C  CA  . LYS B 58 ? 0.2929 0.2046 0.3087 0.0005  -0.1325 -0.0181 113 LYS B CA  
735 C  C   . LYS B 58 ? 0.3336 0.2072 0.3200 -0.0022 -0.1364 -0.0334 113 LYS B C   
736 O  O   . LYS B 58 ? 0.3604 0.2091 0.3388 -0.0072 -0.1179 -0.0400 113 LYS B O   
737 C  CB  . LYS B 58 ? 0.3167 0.2230 0.3243 -0.0054 -0.1110 -0.0295 113 LYS B CB  
738 C  CG  . LYS B 58 ? 0.3683 0.2662 0.3768 -0.0106 -0.0777 -0.0378 113 LYS B CG  
739 C  CD  . LYS B 58 ? 0.3817 0.2779 0.3879 -0.0156 -0.0505 -0.0482 113 LYS B CD  
740 C  CE  . LYS B 58 ? 0.4010 0.2965 0.4097 -0.0187 -0.0368 -0.0500 113 LYS B CE  
741 N  NZ  . LYS B 58 ? 0.3940 0.2939 0.4009 -0.0221 -0.0304 -0.0527 113 LYS B NZ  
742 N  N   . THR B 59 ? 0.3461 0.2105 0.3143 -0.0018 -0.1452 -0.0285 114 THR B N   
743 C  CA  . THR B 59 ? 0.3573 0.2201 0.3143 -0.0092 -0.1608 -0.0297 114 THR B CA  
744 C  C   . THR B 59 ? 0.3533 0.2276 0.3709 -0.0357 -0.1822 -0.0260 114 THR B C   
745 O  O   . THR B 59 ? 0.3745 0.2376 0.3785 -0.0369 -0.1739 -0.0393 114 THR B O   
746 C  CB  . THR B 59 ? 0.3818 0.2393 0.3051 0.0124  -0.1402 -0.0221 114 THR B CB  
747 O  OG1 . THR B 59 ? 0.3657 0.2237 0.2723 0.0291  -0.1399 -0.0204 114 THR B OG1 
748 C  CG2 . THR B 59 ? 0.3767 0.2331 0.2823 0.0184  -0.1409 -0.0151 114 THR B CG2 
749 N  N   . CYS B 60 ? 0.3140 0.2274 0.4093 -0.0450 -0.1996 0.0020  115 CYS B N   
750 C  CA  . CYS B 60 ? 0.3066 0.2327 0.4450 -0.0589 -0.1979 0.0175  115 CYS B CA  
751 C  C   . CYS B 60 ? 0.3618 0.2493 0.5586 -0.0648 -0.1794 0.0237  115 CYS B C   
752 O  O   . CYS B 60 ? 0.3617 0.2577 0.5979 -0.0661 -0.1800 0.0294  115 CYS B O   
753 C  CB  . CYS B 60 ? 0.2907 0.2195 0.3900 -0.0671 -0.1844 0.0387  115 CYS B CB  
754 S  SG  . CYS B 60 ? 0.2827 0.1946 0.3449 -0.0600 -0.1784 0.0476  115 CYS B SG  
755 N  N   . ASN B 61 ? 0.4126 0.2625 0.5967 -0.0637 -0.1421 0.0275  116 ASN B N   
756 C  CA  . ASN B 61 ? 0.4548 0.2806 0.6108 -0.0581 -0.1069 0.0317  116 ASN B CA  
757 C  C   . ASN B 61 ? 0.4511 0.2873 0.6113 -0.0579 -0.0961 0.0297  116 ASN B C   
758 O  O   . ASN B 61 ? 0.4508 0.2927 0.6124 -0.0607 -0.0986 0.0319  116 ASN B O   
759 C  CB  . ASN B 61 ? 0.4934 0.2926 0.6168 -0.0539 -0.0828 0.0350  116 ASN B CB  
760 C  CG  . ASN B 61 ? 0.5310 0.3069 0.6193 -0.0525 -0.0628 0.0393  116 ASN B CG  
761 O  OD1 . ASN B 61 ? 0.5468 0.3144 0.6256 -0.0537 -0.0580 0.0399  116 ASN B OD1 
762 N  ND2 . ASN B 61 ? 0.5434 0.3095 0.6191 -0.0512 -0.0578 0.0413  116 ASN B ND2 
763 N  N   . PHE B 62 ? 0.4385 0.2880 0.6034 -0.0590 -0.0917 0.0217  117 PHE B N   
764 C  CA  . PHE B 62 ? 0.4294 0.2908 0.5948 -0.0625 -0.0736 0.0173  117 PHE B CA  
765 C  C   . PHE B 62 ? 0.4327 0.2897 0.6113 -0.0696 -0.0552 0.0067  117 PHE B C   
766 O  O   . PHE B 62 ? 0.4362 0.2927 0.6222 -0.0663 -0.0523 0.0030  117 PHE B O   
767 C  CB  . PHE B 62 ? 0.4275 0.2976 0.5767 -0.0579 -0.0657 0.0199  117 PHE B CB  
768 C  CG  . PHE B 62 ? 0.4153 0.3011 0.5485 -0.0588 -0.0666 0.0235  117 PHE B CG  
769 C  CD1 . PHE B 62 ? 0.4147 0.3054 0.5339 -0.0556 -0.0677 0.0200  117 PHE B CD1 
770 C  CD2 . PHE B 62 ? 0.4061 0.2974 0.5268 -0.0632 -0.0695 0.0263  117 PHE B CD2 
771 C  CE1 . PHE B 62 ? 0.4097 0.3031 0.5210 -0.0526 -0.0702 0.0228  117 PHE B CE1 
772 C  CE2 . PHE B 62 ? 0.4054 0.2978 0.5202 -0.0600 -0.0746 0.0247  117 PHE B CE2 
773 C  CZ  . PHE B 62 ? 0.4046 0.3002 0.5190 -0.0548 -0.0707 0.0244  117 PHE B CZ  
774 N  N   . ALA B 63 ? 0.5156 0.3690 0.6860 -0.0729 -0.0389 0.0004  118 ALA B N   
775 C  CA  . ALA B 63 ? 0.5232 0.3760 0.6838 -0.0759 -0.0187 -0.0058 118 ALA B CA  
776 C  C   . ALA B 63 ? 0.5234 0.3771 0.6758 -0.0792 0.0059  -0.0113 118 ALA B C   
777 O  O   . ALA B 63 ? 0.5251 0.3787 0.6742 -0.0782 0.0016  -0.0116 118 ALA B O   
778 C  CB  . ALA B 63 ? 0.5206 0.3735 0.6819 -0.0757 -0.0196 -0.0056 118 ALA B CB  
779 N  N   . GLY B 64 ? 0.5666 0.4226 0.7131 -0.0831 0.0378  -0.0136 119 GLY B N   
780 C  CA  . GLY B 64 ? 0.5444 0.4056 0.6886 -0.0865 0.0693  -0.0158 119 GLY B CA  
781 C  C   . GLY B 64 ? 0.5143 0.3852 0.6594 -0.0879 0.1003  -0.0166 119 GLY B C   
782 O  O   . GLY B 64 ? 0.5342 0.3987 0.6754 -0.0842 0.1032  -0.0166 119 GLY B O   
783 N  N   . VAL B 65 ? 0.4267 0.3190 0.5774 -0.0916 0.1294  -0.0166 120 VAL B N   
784 C  CA  . VAL B 65 ? 0.3711 0.2895 0.5305 -0.0882 0.1488  -0.0183 120 VAL B CA  
785 C  C   . VAL B 65 ? 0.3703 0.3035 0.5166 -0.0777 0.1355  -0.0176 120 VAL B C   
786 O  O   . VAL B 65 ? 0.4078 0.3359 0.5437 -0.0685 0.1360  -0.0136 120 VAL B O   
787 C  CB  . VAL B 65 ? 0.3457 0.2754 0.5278 -0.0897 0.1679  -0.0254 120 VAL B CB  
788 C  CG1 . VAL B 65 ? 0.3427 0.2732 0.5319 -0.0942 0.1717  -0.0219 120 VAL B CG1 
789 C  CG2 . VAL B 65 ? 0.3458 0.2779 0.5399 -0.0917 0.1681  -0.0280 120 VAL B CG2 
790 N  N   . GLY B 66 ? 0.3230 0.2821 0.4706 -0.0756 0.1350  -0.0189 121 GLY B N   
791 C  CA  . GLY B 66 ? 0.2909 0.2721 0.4384 -0.0656 0.1171  -0.0169 121 GLY B CA  
792 C  C   . GLY B 66 ? 0.2648 0.2732 0.4192 -0.0499 0.0935  -0.0176 121 GLY B C   
793 O  O   . GLY B 66 ? 0.2489 0.2801 0.4294 -0.0555 0.0849  -0.0134 121 GLY B O   
794 N  N   . VAL B 67 ? 0.2097 0.2232 0.3407 -0.0256 0.0848  -0.0254 122 VAL B N   
795 C  CA  . VAL B 67 ? 0.1744 0.2163 0.2826 -0.0071 0.0450  -0.0162 122 VAL B CA  
796 C  C   . VAL B 67 ? 0.1244 0.1828 0.2031 0.0144  0.0226  0.0142  122 VAL B C   
797 O  O   . VAL B 67 ? 0.1649 0.1909 0.2168 0.0324  0.0074  0.0468  122 VAL B O   
798 C  CB  . VAL B 67 ? 0.1897 0.2364 0.2874 -0.0081 0.0624  -0.0220 122 VAL B CB  
799 C  CG1 . VAL B 67 ? 0.1925 0.2374 0.2973 -0.0041 0.0777  -0.0126 122 VAL B CG1 
800 C  CG2 . VAL B 67 ? 0.2023 0.2444 0.3000 -0.0034 0.0623  -0.0336 122 VAL B CG2 
801 N  N   . CYS B 68 ? 0.1161 0.1920 0.1676 0.0126  0.0200  0.0067  123 CYS B N   
802 C  CA  . CYS B 68 ? 0.0976 0.1854 0.1642 0.0131  0.0123  0.0130  123 CYS B CA  
803 C  C   . CYS B 68 ? 0.0814 0.1878 0.1796 0.0183  -0.0004 0.0289  123 CYS B C   
804 O  O   . CYS B 68 ? 0.1034 0.1943 0.1996 0.0084  0.0124  0.0120  123 CYS B O   
805 C  CB  . CYS B 68 ? 0.0859 0.1811 0.1485 0.0120  0.0059  0.0200  123 CYS B CB  
806 S  SG  . CYS B 68 ? 0.0965 0.1944 0.1605 0.0116  -0.0154 0.0068  123 CYS B SG  
807 N  N   . PRO B 69 ? 0.1142 0.2368 0.1805 0.0273  -0.0110 0.0400  124 PRO B N   
808 C  CA  . PRO B 69 ? 0.1302 0.2465 0.1944 0.0226  -0.0363 0.0384  124 PRO B CA  
809 C  C   . PRO B 69 ? 0.1078 0.2334 0.1920 0.0311  -0.0352 0.0284  124 PRO B C   
810 O  O   . PRO B 69 ? 0.1154 0.2384 0.2229 0.0323  -0.0309 0.0213  124 PRO B O   
811 C  CB  . PRO B 69 ? 0.1808 0.2760 0.1944 0.0079  -0.0357 0.0431  124 PRO B CB  
812 C  CG  . PRO B 69 ? 0.2271 0.3229 0.2503 0.0033  -0.0269 0.0295  124 PRO B CG  
813 C  CD  . PRO B 69 ? 0.1684 0.2840 0.1996 0.0123  -0.0281 0.0257  124 PRO B CD  
814 N  N   . PHE B 70 ? 0.1139 0.2380 0.2411 0.0374  -0.0436 0.0268  125 PHE B N   
815 C  CA  . PHE B 70 ? 0.1198 0.2639 0.2434 0.0211  -0.0349 0.0104  125 PHE B CA  
816 C  C   . PHE B 70 ? 0.1580 0.2761 0.2285 0.0244  -0.0534 0.0145  125 PHE B C   
817 O  O   . PHE B 70 ? 0.1972 0.2914 0.2247 0.0308  -0.0666 0.0067  125 PHE B O   
818 C  CB  . PHE B 70 ? 0.1090 0.2667 0.2769 -0.0017 -0.0392 0.0021  125 PHE B CB  
819 C  CG  . PHE B 70 ? 0.1216 0.2742 0.2936 -0.0249 -0.0408 -0.0262 125 PHE B CG  
820 C  CD1 . PHE B 70 ? 0.1271 0.2874 0.3003 -0.0166 0.0120  -0.0294 125 PHE B CD1 
821 C  CD2 . PHE B 70 ? 0.1819 0.3096 0.3484 -0.0402 -0.0459 -0.0309 125 PHE B CD2 
822 C  CE1 . PHE B 70 ? 0.1802 0.3191 0.3474 -0.0179 0.0236  -0.0285 125 PHE B CE1 
823 C  CE2 . PHE B 70 ? 0.2126 0.3380 0.3793 -0.0310 -0.0118 -0.0301 125 PHE B CE2 
824 C  CZ  . PHE B 70 ? 0.2195 0.3443 0.3834 -0.0230 0.0073  -0.0316 125 PHE B CZ  
825 N  N   . GLN B 71 ? 0.1719 0.2800 0.2304 0.0057  -0.0541 -0.0055 126 GLN B N   
826 C  CA  . GLN B 71 ? 0.1920 0.3025 0.2666 -0.0046 -0.0401 -0.0295 126 GLN B CA  
827 C  C   . GLN B 71 ? 0.2024 0.2938 0.2626 -0.0315 -0.0454 -0.0373 126 GLN B C   
828 O  O   . GLN B 71 ? 0.1935 0.2813 0.2289 -0.0447 -0.0389 -0.0376 126 GLN B O   
829 C  CB  . GLN B 71 ? 0.2163 0.3331 0.3047 0.0160  -0.0307 -0.0393 126 GLN B CB  
830 C  CG  . GLN B 71 ? 0.2382 0.3579 0.3375 0.0332  -0.0230 -0.0455 126 GLN B CG  
831 C  CD  . GLN B 71 ? 0.2686 0.3865 0.3650 0.0442  -0.0159 -0.0567 126 GLN B CD  
832 O  OE1 . GLN B 71 ? 0.2838 0.4031 0.3839 0.0474  -0.0168 -0.0610 126 GLN B OE1 
833 N  NE2 . GLN B 71 ? 0.2929 0.3995 0.3841 0.0478  -0.0178 -0.0609 126 GLN B NE2 
834 N  N   . ALA B 72 ? 0.2318 0.3046 0.2943 -0.0334 -0.0498 -0.0344 127 ALA B N   
835 C  CA  . ALA B 72 ? 0.2154 0.2940 0.3077 -0.0311 -0.0605 -0.0318 127 ALA B CA  
836 C  C   . ALA B 72 ? 0.2037 0.2844 0.3170 -0.0336 -0.0601 -0.0288 127 ALA B C   
837 O  O   . ALA B 72 ? 0.2778 0.3410 0.3886 -0.0303 -0.0292 -0.0297 127 ALA B O   
838 C  CB  . ALA B 72 ? 0.2517 0.3133 0.3312 -0.0257 -0.0620 -0.0342 127 ALA B CB  
839 N  N   . VAL B 73 ? 0.2224 0.2851 0.3247 -0.0290 -0.0547 -0.0195 128 VAL B N   
840 C  CA  . VAL B 73 ? 0.2659 0.3161 0.3794 -0.0221 -0.0477 -0.0068 128 VAL B CA  
841 C  C   . VAL B 73 ? 0.2725 0.3146 0.4090 -0.0170 -0.0406 -0.0047 128 VAL B C   
842 O  O   . VAL B 73 ? 0.2634 0.3017 0.3990 -0.0263 -0.0462 -0.0107 128 VAL B O   
843 C  CB  . VAL B 73 ? 0.2943 0.3403 0.3967 -0.0190 -0.0510 0.0050  128 VAL B CB  
844 C  CG1 . VAL B 73 ? 0.3061 0.3528 0.4078 -0.0163 -0.0524 0.0083  128 VAL B CG1 
845 C  CG2 . VAL B 73 ? 0.2957 0.3422 0.3957 -0.0197 -0.0507 0.0099  128 VAL B CG2 
846 N  N   . PRO B 74 ? 0.3033 0.3431 0.4555 -0.0054 -0.0337 0.0033  129 PRO B N   
847 C  CA  . PRO B 74 ? 0.3112 0.3470 0.4672 0.0021  -0.0264 0.0076  129 PRO B CA  
848 C  C   . PRO B 74 ? 0.3176 0.3537 0.4731 0.0059  -0.0229 0.0132  129 PRO B C   
849 O  O   . PRO B 74 ? 0.3281 0.3608 0.4760 0.0067  -0.0282 0.0167  129 PRO B O   
850 C  CB  . PRO B 74 ? 0.3143 0.3486 0.4762 0.0039  -0.0203 0.0069  129 PRO B CB  
851 C  CG  . PRO B 74 ? 0.3092 0.3484 0.4766 0.0034  -0.0214 0.0086  129 PRO B CG  
852 C  CD  . PRO B 74 ? 0.3089 0.3464 0.4705 -0.0008 -0.0256 0.0088  129 PRO B CD  
853 S  S   . SO4 C .  ? 0.0974 0.1885 0.1168 -0.0361 -0.0034 0.0019  101 SO4 A S   
854 O  O1  . SO4 C .  ? 0.1124 0.2066 0.1420 -0.0267 0.0182  -0.0001 101 SO4 A O1  
855 O  O2  . SO4 C .  ? 0.1042 0.1987 0.1286 -0.0349 0.0038  -0.0005 101 SO4 A O2  
856 O  O3  . SO4 C .  ? 0.1076 0.2043 0.1280 -0.0333 -0.0042 -0.0035 101 SO4 A O3  
857 O  O4  . SO4 C .  ? 0.1069 0.2056 0.1204 -0.0223 -0.0112 -0.0110 101 SO4 A O4  
858 N  N   . NO3 D .  ? 0.1288 0.1492 0.2462 -0.0018 0.0320  -0.0162 102 NO3 A N   
859 O  O1  . NO3 D .  ? 0.1948 0.1586 0.2679 0.0270  0.0570  -0.0308 102 NO3 A O1  
860 O  O2  . NO3 D .  ? 0.1325 0.1400 0.2742 -0.0045 0.0045  0.0053  102 NO3 A O2  
861 O  O3  . NO3 D .  ? 0.1322 0.1440 0.2221 -0.0067 0.0309  -0.0071 102 NO3 A O3  
862 C  C   . ACY E .  ? 0.5413 0.6439 0.2222 -0.0347 0.0617  -0.0494 103 ACY A C   
863 O  O   . ACY E .  ? 0.5471 0.6439 0.2549 -0.0321 0.0537  -0.0485 103 ACY A O   
864 O  OXT . ACY E .  ? 0.5383 0.6429 0.2338 -0.0387 0.0497  -0.0445 103 ACY A OXT 
865 C  CH3 . ACY E .  ? 0.5409 0.6447 0.2322 -0.0344 0.0665  -0.0501 103 ACY A CH3 
866 LI LI  . LI  F .  ? 0.1360 0.1870 0.1879 -0.0169 -0.0020 0.0214  104 LI  A LI  
871 S  S   . SO4 H .  ? 0.1388 0.2226 0.1813 -0.0183 -0.0019 0.0252  201 SO4 B S   
872 O  O1  . SO4 H .  ? 0.1446 0.2224 0.1727 -0.0115 0.0151  -0.0032 201 SO4 B O1  
873 O  O2  . SO4 H .  ? 0.1456 0.2195 0.2026 -0.0302 -0.0133 0.0306  201 SO4 B O2  
874 O  O3  . SO4 H .  ? 0.1930 0.2416 0.2651 -0.0145 0.0152  0.0039  201 SO4 B O3  
875 O  O4  . SO4 H .  ? 0.1721 0.2431 0.2011 -0.0361 -0.0020 0.0273  201 SO4 B O4  
876 C  C   . ACY I .  ? 0.2593 0.3687 0.3355 0.0408  -0.0335 -0.0084 202 ACY B C   
877 O  O   . ACY I .  ? 0.2533 0.3637 0.3409 0.0357  -0.0225 -0.0107 202 ACY B O   
878 O  OXT . ACY I .  ? 0.2900 0.3918 0.3631 0.0413  -0.0294 -0.0068 202 ACY B OXT 
879 C  CH3 . ACY I .  ? 0.2577 0.3672 0.3355 0.0421  -0.0254 -0.0103 202 ACY B CH3 
880 N  N   . NO3 J .  ? 0.3523 0.4916 0.4802 0.0329  0.0196  -0.2257 203 NO3 B N   
881 O  O1  . NO3 J .  ? 0.3639 0.4933 0.4910 0.0326  0.0175  -0.2200 203 NO3 B O1  
882 O  O2  . NO3 J .  ? 0.3761 0.5138 0.5171 0.0334  0.0246  -0.2113 203 NO3 B O2  
883 O  O3  . NO3 J .  ? 0.3500 0.4898 0.4837 0.0291  0.0166  -0.2284 203 NO3 B O3  
884 O  O   . HOH K .  ? 0.1901 0.2771 0.1684 -0.0942 0.0250  -0.0555 201 HOH A O   
885 O  O   . HOH K .  ? 0.2754 0.4650 0.6359 0.0655  0.0528  0.2377  202 HOH A O   
886 O  O   . HOH K .  ? 0.1787 0.1968 0.1350 0.0002  -0.0017 0.0078  203 HOH A O   
887 O  O   . HOH K .  ? 0.1680 0.1897 0.1333 -0.0528 0.0038  0.0023  204 HOH A O   
888 O  O   . HOH K .  ? 0.3175 0.3639 0.2465 0.0356  0.0903  0.0696  205 HOH A O   
889 O  O   . HOH K .  ? 0.1722 0.1785 0.2532 0.0053  0.0001  0.0269  206 HOH A O   
890 O  O   . HOH K .  ? 0.0984 0.1891 0.1369 -0.0248 -0.0164 0.0198  207 HOH A O   
891 O  O   . HOH K .  ? 0.2893 0.3057 0.5090 -0.0196 0.0917  0.1390  208 HOH A O   
892 O  O   . HOH K .  ? 0.1736 0.3696 0.6091 -0.0019 0.0471  -0.1310 209 HOH A O   
893 O  O   . HOH K .  ? 0.2779 0.2554 0.1906 0.0337  -0.0547 -0.0102 210 HOH A O   
894 O  O   . HOH K .  ? 0.2278 0.3361 0.2192 -0.0772 -0.0536 -0.0058 211 HOH A O   
895 O  O   . HOH K .  ? 0.2520 0.5508 0.2952 0.0515  0.0788  0.1310  212 HOH A O   
896 O  O   . HOH K .  ? 0.2712 0.6127 0.4012 -0.0793 0.0091  0.0759  213 HOH A O   
897 O  O   . HOH L .  ? 0.2182 0.2766 0.3546 0.0775  -0.0472 -0.0040 301 HOH B O   
898 O  O   . HOH L .  ? 0.5132 0.2549 0.1854 -0.1519 0.0935  -0.0189 302 HOH B O   
899 O  O   . HOH L .  ? 0.2077 0.2276 0.2182 0.0200  -0.0483 -0.0373 303 HOH B O   
900 O  O   . HOH L .  ? 0.2831 0.5589 0.5308 0.0208  -0.0994 0.1544  304 HOH B O   
901 O  O   . HOH L .  ? 0.1254 0.2454 0.1991 -0.0285 -0.0084 0.0744  305 HOH B O   
902 O  O   . HOH L .  ? 0.1745 0.3428 0.1827 -0.0599 -0.0259 0.0271  306 HOH B O   
903 O  O   . HOH L .  ? 0.2986 0.5237 0.3674 -0.0049 -0.0123 0.0689  307 HOH B O   
904 O  O   . HOH L .  ? 0.1807 0.4455 0.3386 -0.0636 -0.0069 -0.0035 308 HOH B O   
905 O  O   . HOH L .  ? 0.2806 0.3362 0.3181 -0.0149 0.0066  0.0391  309 HOH B O   
906 O  O   . HOH L .  ? 0.4798 0.2592 0.4321 -0.0351 0.2481  -0.0880 310 HOH B O   
907 O  O   . HOH L .  ? 0.3646 0.3637 0.5977 0.0711  0.1372  0.0060  311 HOH B O   
908 O  O   . HOH L .  ? 0.2335 0.4439 0.2700 -0.1663 0.0088  0.0463  312 HOH B O   
909 O  O   . HOH L .  ? 0.2029 0.3566 0.2811 -0.0479 0.0130  -0.0430 313 HOH B O   
910 O  O   . HOH L .  ? 0.1631 0.3012 0.1702 0.0092  0.0243  0.0491  314 HOH B O   
911 O  O   . HOH L .  ? 0.2007 0.5370 0.3197 0.0313  0.0144  0.0923  315 HOH B O   
912 O  O   . HOH L .  ? 0.1402 0.1827 0.1428 0.0241  -0.0046 -0.0025 316 HOH B O   
913 O  O   . HOH L .  ? 0.1922 0.2550 0.1974 -0.0833 0.0441  -0.0344 317 HOH B O   
914 O  O   . HOH L .  ? 0.2254 0.2329 0.2386 -0.0061 -0.0666 -0.0197 318 HOH B O   
915 O  O   . HOH L .  ? 0.3803 0.2552 0.2876 0.0048  -0.1681 -0.0216 319 HOH B O   
916 O  O   . HOH L .  ? 0.2494 0.5394 0.3811 0.1008  -0.0172 0.1984  320 HOH B O   
917 O  O   . HOH L .  ? 0.3864 0.5645 0.3731 0.0188  0.0286  -0.1014 321 HOH B O   
# 
