data_2MPV

_entry.id  2MPV
#
_entity.id                        1
_entity.type                      polymer
_entity.src_method                man
_entity.pdbx_description          "Major fimbrial subunit of aggregative adherence fimbria II AafA"
_entity.formula_weight            15556.610
_entity.pdbx_number_of_molecules  1
_entity.pdbx_ec                   ?
_entity.pdbx_mutation             ?
_entity.pdbx_fragment             ?
_entity.details                   ?
#
_struct_asym.id                           A
_struct_asym.pdbx_blank_PDB_chainid_flag  ?
_struct_asym.pdbx_modified                N
_struct_asym.entity_id                    1
_struct_asym.details                      ?
#
loop_
_pdbx_vrpt_database.id
_pdbx_vrpt_database.code
_pdbx_vrpt_database.extended_code
PDB   2MPV   pdb_00002mpv  
BMRB  25001  ?             
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   nmr
#
_pdbx_vrpt_summary.entry_id                    2MPV
_pdbx_vrpt_summary.extended_entry_id           pdb_00002mpv
_pdbx_vrpt_summary.PDB_deposition_date         2014-06-04
_pdbx_vrpt_summary.PDB_revision_number         2
_pdbx_vrpt_summary.PDB_revision_date           2024-05-01
_pdbx_vrpt_summary.report_creation_date        2026-03-05:14:21
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,coreclust,chemicalshiftanalysis,validation_schema,percentiles,writepdf,writexml,writecif
_pdbx_vrpt_summary.ligands_for_buster_report   N
#
_pdbx_vrpt_entity.id           1
_pdbx_vrpt_entity.type         polymer
_pdbx_vrpt_entity.description  "Major fimbrial subunit of aggregative adherence fimbria II AafA"
#
_pdbx_vrpt_asym.label_asym_id  A
_pdbx_vrpt_asym.entity_id      1
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  pdb    
2  nmr  x-ray  
#
loop_
_pdbx_vrpt_percentile_type.id
_pdbx_vrpt_percentile_type.type
1  all_atom_clashscore           
2  Ramachandran_outlier_percent  
3  rotamer_outliers_percent      
#
loop_
_pdbx_vrpt_percentile_conditions.id
_pdbx_vrpt_percentile_conditions.percentile_list_id
_pdbx_vrpt_percentile_conditions.type_id
_pdbx_vrpt_percentile_conditions.rank
_pdbx_vrpt_percentile_conditions.number_entries_total
_pdbx_vrpt_percentile_conditions.res_high
_pdbx_vrpt_percentile_conditions.res_low
1  1  1  14.01  229148  ?     ?     
2  2  1  41.01   14424  ?     ?     
3  1  2   4.29  224038  ?     ?     
4  2  2  33.31   12848  ?     ?     
5  1  3   9.26  223484  ?     ?     
6  2  3  53.70   12823  ?     ?     
#
loop_
_pdbx_vrpt_percentile_entity_view.ordinal
_pdbx_vrpt_percentile_entity_view.conditions_id
_pdbx_vrpt_percentile_entity_view.type_id
_pdbx_vrpt_percentile_entity_view.label_asym_id
_pdbx_vrpt_percentile_entity_view.PDB_model_num
_pdbx_vrpt_percentile_entity_view.entity_id
_pdbx_vrpt_percentile_entity_view.auth_asym_id
_pdbx_vrpt_percentile_entity_view.rank
1  3  2  A  1  1  A  2.56  
2  4  2  A  1  1  A  2.56  
3  5  3  A  1  1  A  6.98  
4  6  3  A  1  1  A  6.98  
#
_pdbx_vrpt_summary_entity_geometry.ordinal          1
_pdbx_vrpt_summary_entity_geometry.PDB_model_num    1
_pdbx_vrpt_summary_entity_geometry.entity_id        1
_pdbx_vrpt_summary_entity_geometry.label_asym_id    A
_pdbx_vrpt_summary_entity_geometry.auth_asym_id     A
_pdbx_vrpt_summary_entity_geometry.angles_RMSZ      0.79
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.51
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   1112
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1516
#
_pdbx_vrpt_summary_geometry.ordinal                                    1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers              3.50
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers_full_length  3.50
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers                   10.08
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers_full_length       10.08
_pdbx_vrpt_summary_geometry.clashscore                                 15.55
_pdbx_vrpt_summary_geometry.clashscore_full_length                     15.55
_pdbx_vrpt_summary_geometry.num_H_reduce                               1094
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                             1112
_pdbx_vrpt_summary_geometry.bonds_RMSZ                                 0.51
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                            1516
_pdbx_vrpt_summary_geometry.angles_RMSZ                                0.79
#
_pdbx_vrpt_summary_nmr.exp_method                               nmr
_pdbx_vrpt_summary_nmr.ordinal                                  1
_pdbx_vrpt_summary_nmr.chemical_shift_completeness              86.40
_pdbx_vrpt_summary_nmr.chemical_shift_completeness_full_length  86.40
#
loop_
_pdbx_vrpt_model_instance.id
_pdbx_vrpt_model_instance.PDB_model_num
_pdbx_vrpt_model_instance.entity_id
_pdbx_vrpt_model_instance.label_asym_id
_pdbx_vrpt_model_instance.label_seq_id
_pdbx_vrpt_model_instance.label_comp_id
_pdbx_vrpt_model_instance.auth_asym_id
_pdbx_vrpt_model_instance.auth_seq_id
_pdbx_vrpt_model_instance.label_alt_id
_pdbx_vrpt_model_instance.PDB_ins_code
_pdbx_vrpt_model_instance.count_angle_outliers
_pdbx_vrpt_model_instance.count_clashes
  1  1  1  A    1  ASN  A   13  .  ?        ?     ?  
  2  1  1  A    2  PHE  A   14  .  ?        ?     ?  
  3  1  1  A    3  CYS  A   15  .  ?        ?     ?  
  4  1  1  A    4  ASP  A   16  .  ?        ?     ?  
  5  1  1  A    5  ILE  A   17  .  ?        ?     3  
  6  1  1  A    6  THR  A   18  .  ?        ?     ?  
  7  1  1  A    7  ILE  A   19  .  ?        ?     1  
  8  1  1  A    8  THR  A   20  .  ?        2     1  
  9  1  1  A    9  PRO  A   21  .  ?        ?     1  
 10  1  1  A   10  ALA  A   22  .  ?        ?     ?  
 11  1  1  A   11  THR  A   23  .  ?        ?     1  
 12  1  1  A   12  ASN  A   24  .  ?        ?     ?  
 13  1  1  A   13  ARG  A   25  .  ?        ?     2  
 14  1  1  A   14  ASP  A   26  .  ?        ?     ?  
 15  1  1  A   15  VAL  A   27  .  ?        ?     ?  
 16  1  1  A   16  ASN  A   28  .  ?        ?     ?  
 17  1  1  A   17  VAL  A   29  .  ?        ?     ?  
 18  1  1  A   18  ASP  A   30  .  ?        ?     ?  
 19  1  1  A   19  ARG  A   31  .  ?        ?     ?  
 20  1  1  A   20  SER  A   32  .  ?        ?     ?  
 21  1  1  A   21  ALA  A   33  .  ?        ?     ?  
 22  1  1  A   22  ASN  A   34  .  ?        ?     ?  
 23  1  1  A   23  ILE  A   35  .  ?        ?     1  
 24  1  1  A   24  ASP  A   36  .  ?        ?     ?  
 25  1  1  A   25  LEU  A   37  .  ?        ?     ?  
 26  1  1  A   26  SER  A   38  .  ?        ?     ?  
 27  1  1  A   27  PHE  A   39  .  ?        ?     ?  
 28  1  1  A   28  THR  A   40  .  ?        ?     1  
 29  1  1  A   29  ILE  A   41  .  ?        ?     ?  
 30  1  1  A   30  ARG  A   42  .  ?        ?     1  
 31  1  1  A   31  GLN  A   43  .  ?        ?     1  
 32  1  1  A   32  PRO  A   44  .  ?        ?     1  
 33  1  1  A   33  GLN  A   45  .  ?        ?     1  
 34  1  1  A   34  ARG  A   46  .  ?        ?     ?  
 35  1  1  A   35  CYS  A   47  .  ?        ?     ?  
 36  1  1  A   36  ALA  A   48  .  ?        ?     ?  
 37  1  1  A   37  ASP  A   49  .  ?        ?     ?  
 38  1  1  A   38  ALA  A   50  .  ?        ?     ?  
 39  1  1  A   39  GLY  A   51  .  ?        ?     ?  
 40  1  1  A   40  MET  A   52  .  ?        ?     ?  
 41  1  1  A   41  ARG  A   53  .  ?        ?     ?  
 42  1  1  A   42  ILE  A   54  .  ?        ?     ?  
 43  1  1  A   43  LYS  A   55  .  ?        ?     3  
 44  1  1  A   44  ALA  A   56  .  ?        ?     ?  
 45  1  1  A   45  TRP  A   57  .  ?        ?     1  
 46  1  1  A   46  GLY  A   58  .  ?        ?     ?  
 47  1  1  A   47  GLU  A   59  .  ?        ?     ?  
 48  1  1  A   48  ALA  A   60  .  ?        ?     1  
 49  1  1  A   49  ASN  A   61  .  ?        ?     ?  
 50  1  1  A   50  HIS  A   62  .  ?        ?     ?  
 51  1  1  A   51  GLY  A   63  .  ?        ?     ?  
 52  1  1  A   52  GLN  A   64  .  ?        ?     ?  
 53  1  1  A   53  LEU  A   65  .  ?        ?     ?  
 54  1  1  A   54  LEU  A   66  .  ?        ?     1  
 55  1  1  A   55  ILE  A   67  .  ?        ?     ?  
 56  1  1  A   56  LYS  A   68  .  ?        ?     ?  
 57  1  1  A   57  PRO  A   69  .  ?        ?     ?  
 58  1  1  A   58  GLN  A   70  .  ?        ?     ?  
 59  1  1  A   59  GLY  A   71  .  ?        ?     ?  
 60  1  1  A   60  GLY  A   72  .  ?        ?     ?  
 61  1  1  A   61  ASN  A   73  .  ?        ?     ?  
 62  1  1  A   62  LYS  A   74  .  ?        ?     ?  
 63  1  1  A   63  SER  A   75  .  ?        ?     ?  
 64  1  1  A   64  ALA  A   76  .  ?        ?     ?  
 65  1  1  A   65  GLY  A   77  .  ?        ?     ?  
 66  1  1  A   66  PHE  A   78  .  ?        ?     1  
 67  1  1  A   67  THR  A   79  .  ?        ?     ?  
 68  1  1  A   68  LEU  A   80  .  ?        ?     ?  
 69  1  1  A   69  ALA  A   81  .  ?        ?     ?  
 70  1  1  A   70  SER  A   82  .  ?        ?     ?  
 71  1  1  A   71  PRO  A   83  .  ?        ?     1  
 72  1  1  A   72  ARG  A   84  .  ?        ?     ?  
 73  1  1  A   73  PHE  A   85  .  ?        ?     2  
 74  1  1  A   74  SER  A   86  .  ?        ?     ?  
 75  1  1  A   75  TYR  A   87  .  ?        ?     ?  
 76  1  1  A   76  ILE  A   88  .  ?        ?     ?  
 77  1  1  A   77  PRO  A   89  .  ?        ?     ?  
 78  1  1  A   78  ASN  A   90  .  ?        ?     ?  
 79  1  1  A   79  ASN  A   91  .  ?        ?     ?  
 80  1  1  A   80  PRO  A   92  .  ?        ?     ?  
 81  1  1  A   81  ALA  A   93  .  ?        ?     1  
 82  1  1  A   82  ASN  A   94  .  ?        ?     ?  
 83  1  1  A   83  ILE  A   95  .  ?        ?     ?  
 84  1  1  A   84  MET  A   96  .  ?        ?     ?  
 85  1  1  A   85  ASN  A   97  .  ?        ?     ?  
 86  1  1  A   86  GLY  A   98  .  ?        ?     ?  
 87  1  1  A   87  PHE  A   99  .  ?        ?     1  
 88  1  1  A   88  VAL  A  100  .  ?        ?     ?  
 89  1  1  A   89  LEU  A  101  .  ?        ?     3  
 90  1  1  A   90  THR  A  102  .  ?        ?     ?  
 91  1  1  A   91  ASN  A  103  .  ?        ?     ?  
 92  1  1  A   92  PRO  A  104  .  ?        ?     ?  
 93  1  1  A   93  GLY  A  105  .  ?        ?     ?  
 94  1  1  A   94  VAL  A  106  .  ?        ?     ?  
 95  1  1  A   95  TYR  A  107  .  ?        ?     5  
 96  1  1  A   96  GLN  A  108  .  ?        ?     ?  
 97  1  1  A   97  LEU  A  109  .  ?        ?     ?  
 98  1  1  A   98  GLY  A  110  .  ?        ?     1  
 99  1  1  A   99  MET  A  111  .  ?        ?     2  
100  1  1  A  100  GLN  A  112  .  ?        ?     ?  
101  1  1  A  101  GLY  A  113  .  ?        ?     ?  
102  1  1  A  102  SER  A  114  .  ?        ?     ?  
103  1  1  A  103  ILE  A  115  .  ?        ?     1  
104  1  1  A  104  THR  A  116  .  ?        ?     1  
105  1  1  A  105  PRO  A  117  .  ?        ?     1  
106  1  1  A  106  ALA  A  118  .  ?        ?     ?  
107  1  1  A  107  ILE  A  119  .  ?        ?     1  
108  1  1  A  108  PRO  A  120  .  ?        ?     ?  
109  1  1  A  109  LEU  A  121  .  ?        ?     7  
110  1  1  A  110  ARG  A  122  .  ?        ?     2  
111  1  1  A  111  PRO  A  123  .  ?        ?     2  
112  1  1  A  112  GLY  A  124  .  ?        ?     ?  
113  1  1  A  113  LEU  A  125  .  ?        ?     1  
114  1  1  A  114  TYR  A  126  .  ?        ?     2  
115  1  1  A  115  GLU  A  127  .  ?        ?     ?  
116  1  1  A  116  VAL  A  128  .  ?        ?     1  
117  1  1  A  117  VAL  A  129  .  ?        ?     ?  
118  1  1  A  118  LEU  A  130  .  ?        ?     ?  
119  1  1  A  119  ASN  A  131  .  ?        ?     1  
120  1  1  A  120  ALA  A  132  .  ?        ?     1  
121  1  1  A  121  GLU  A  133  .  ?        ?     ?  
122  1  1  A  122  LEU  A  134  .  ?        ?     ?  
123  1  1  A  123  VAL  A  135  .  ?        ?     ?  
124  1  1  A  124  THR  A  136  .  ?        ?     ?  
125  1  1  A  125  ASN  A  137  .  ?        ?     ?  
126  1  1  A  126  ASP  A  138  .  ?        ?     ?  
127  1  1  A  127  ASN  A  139  .  ?        ?     ?  
128  1  1  A  128  LYS  A  140  .  ?        ?     ?  
129  1  1  A  129  GLN  A  141  .  ?        ?     ?  
130  1  1  A  130  ASN  A  142  .  ?        ?     ?  
131  1  1  A  131  ALA  A  143  .  ?        ?     1  
132  1  1  A  132  THR  A  144  .  ?        ?     ?  
133  1  1  A  133  ALA  A  145  .  ?        ?     ?  
134  1  1  A  134  VAL  A  146  .  ?        ?     ?  
135  1  1  A  135  ALA  A  147  .  ?        ?     1  
136  1  1  A  136  LYS  A  148  .  ?        ?     ?  
137  1  1  A  137  THR  A  149  .  ?        ?     1  
138  1  1  A  138  ALA  A  150  .  ?        ?     ?  
139  1  1  A  139  THR  A  151  .  ?        ?     1  
140  1  1  A  140  SER  A  152  .  ?        ?     1  
141  1  1  A  141  THR  A  153  .  ?        ?     2  
142  1  1  A  142  ILE  A  154  .  ?        ?     ?  
143  1  1  A  143  THR  A  155  .  ?        ?     ?  
144  1  1  A  144  VAL  A  156  .  ?        ?     2  
145  1  1  A  145  VAL  A  157  .  ?        ?     ?  
#
loop_
_pdbx_vrpt_model_instance_geometry.ordinal
_pdbx_vrpt_model_instance_geometry.instance_id
_pdbx_vrpt_model_instance_geometry.rotamer_class
_pdbx_vrpt_model_instance_geometry.phi
_pdbx_vrpt_model_instance_geometry.psi
_pdbx_vrpt_model_instance_geometry.ramachandran_class
_pdbx_vrpt_model_instance_geometry.num_H_reduce
_pdbx_vrpt_model_instance_geometry.num_bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.bonds_RMSZ
_pdbx_vrpt_model_instance_geometry.num_angles_RMSZ
_pdbx_vrpt_model_instance_geometry.angles_RMSZ
_pdbx_vrpt_model_instance_geometry.program_for_bond_angle_geometry
  1    1  t0            ?       ?  ?         5   8  0.43  11  0.39  molprobity  
  2    2  m-80      -98.3    53.8  Allowed   9  12  0.43  16  0.52  molprobity  
  3    3  m        -131.6   132.1  Favored   5   6  0.49   8  0.57  molprobity  
  4    4  m-30     -131.9   128.0  Favored   4   8  0.71  11  0.41  molprobity  
  5    5  OUTLIER  -136.7   126.8  Favored  11   8  0.73  11  0.70  molprobity  
  6    6  m        -162.5   139.7  Favored   7   7  0.81  10  1.01  molprobity  
  7    7  mt       -113.9   109.1  Favored  11   8  0.79  11  1.34  molprobity  
  8    8  p         -74.8   166.0  Favored   7   7  1.11  11  2.68  molprobity  
  9    9  Cg_exo    -58.8   -12.9  Favored   7   8  0.48  11  0.87  molprobity  
 10   10  ?         -65.3    -7.0  Favored   5   5  0.59   7  1.24  molprobity  
 11   11  OUTLIER   -62.5   140.1  Favored   7   7  0.42  10  0.54  molprobity  
 12   12  t0         71.1   150.6  Allowed   6   8  0.42  11  0.61  molprobity  
 13   13  mmp-170  -112.9  -174.8  Favored  13  11  0.50  14  0.64  molprobity  
 14   14  m-30      -81.1  -110.2  OUTLIER   4   8  0.31  11  0.29  molprobity  
 15   15  t         -90.6   -58.4  Favored   9   7  0.48  10  0.50  molprobity  
 16   16  p0       -168.5   151.9  Favored   6   8  0.41  11  0.64  molprobity  
 17   17  OUTLIER  -131.9   134.4  Favored   9   7  0.46  10  0.73  molprobity  
 18   18  p0       -124.4    27.4  Favored   4   8  0.68  11  0.84  molprobity  
 19   19  ptp-170  -103.5   131.7  Favored  13  11  0.67  14  0.79  molprobity  
 20   20  p         -98.4    88.5  Favored   5   6  0.90   8  0.49  molprobity  
 21   21  ?        -159.7   173.3  Favored   5   5  0.71   7  0.90  molprobity  
 22   22  m110      -71.4   111.5  Favored   6   8  0.35  11  0.68  molprobity  
 23   23  mt       -115.5    87.3  Allowed  11   8  0.81  11  0.92  molprobity  
 24   24  p0        -75.2   126.3  Favored   4   8  0.50  11  0.62  molprobity  
 25   25  mt       -123.9   108.9  Favored  11   8  0.45  11  0.63  molprobity  
 26   26  m         -99.2   109.7  Favored   5   6  0.56   8  0.72  molprobity  
 27   27  m-80     -101.2   159.9  Favored   9  12  0.42  16  0.59  molprobity  
 28   28  m        -148.7   144.2  Favored   7   7  0.49  10  0.51  molprobity  
 29   29  mp       -123.9   124.2  Favored  11   8  0.70  11  0.70  molprobity  
 30   30  mtp180   -111.9   146.0  Favored  13  11  0.39  14  0.57  molprobity  
 31   31  mp10     -123.6   167.5  Favored   8   9  0.49  13  1.32  molprobity  
 32   32  Cg_endo   -55.4   123.3  Favored   7   8  0.50  11  1.29  molprobity  
 33   33  mt0       -62.4   -46.9  Favored   8   9  0.30  12  0.53  molprobity  
 34   34  ppt170    -76.7   -32.1  Favored  13  11  0.44  14  0.54  molprobity  
 35   35  m         -73.3   -40.4  Favored   5   6  0.43   8  0.74  molprobity  
 36   36  ?         -57.9   -42.4  Favored   5   5  0.47   7  0.73  molprobity  
 37   37  t70       -73.6   -10.6  Favored   4   8  0.34  11  0.74  molprobity  
 38   38  ?         -89.0    -8.5  Favored   5   5  0.45   7  1.26  molprobity  
 39   39  ?         109.2    16.4  Favored   3   4  0.36   5  1.79  molprobity  
 40   40  mmt      -105.8   151.1  Favored   9   8  0.18  10  0.46  molprobity  
 41   41  mtt180    -98.1   156.6  Favored  13  11  0.39  14  0.47  molprobity  
 42   42  OUTLIER   -93.1   139.2  Favored  11   8  0.40  11  1.04  molprobity  
 43   43  ttmt     -118.4   130.4  Favored  13   9  0.37  11  0.81  molprobity  
 44   44  ?        -148.0   140.5  Favored   5   5  0.59   7  0.38  molprobity  
 45   45  p90      -158.9   161.4  Favored  10  16  0.20  23  0.39  molprobity  
 46   46  ?        -135.5  -133.2  Favored   3   4  0.25   5  0.62  molprobity  
 47   47  tt0      -130.5     7.0  Favored   6   9  0.31  12  0.48  molprobity  
 48   48  ?         -62.4   177.2  Allowed   5   5  0.60   7  0.27  molprobity  
 49   49  m-40      -57.0   -30.8  Favored   6   8  0.26  11  0.63  molprobity  
 50   50  m-70     -100.5    12.1  Favored   7  11  0.30  15  0.43  molprobity  
 51   51  ?          68.5    43.4  Favored   3   4  0.55   5  0.98  molprobity  
 52   52  OUTLIER  -108.6   -40.0  Favored   8   9  0.41  12  0.70  molprobity  
 53   53  tp        165.6   127.0  OUTLIER  11   8  0.62  11  0.75  molprobity  
 54   54  tp       -152.2   143.3  Favored  11   8  0.47  11  0.82  molprobity  
 55   55  tt       -106.2   111.4  Favored  11   8  0.82  11  0.77  molprobity  
 56   56  OUTLIER  -136.1   143.6  Favored  13   9  0.34  12  1.77  molprobity  
 57   57  Cg_endo   -47.2   133.4  Favored   7   8  0.49  11  0.94  molprobity  
 58   58  tt0       -58.5   123.0  Favored   8   9  0.27  12  0.30  molprobity  
 59   59  ?          86.4    -0.9  Favored   3   4  0.50   5  1.45  molprobity  
 60   60  ?         -99.1  -176.8  Favored   3   4  0.61   5  0.59  molprobity  
 61   61  m110     -103.5   143.5  Favored   6   8  0.42  11  0.57  molprobity  
 62   62  pmtt      -60.3   -27.1  Favored  13   9  0.39  11  0.36  molprobity  
 63   63  m         -74.0   -12.8  Favored   5   6  0.33   8  0.86  molprobity  
 64   64  ?        -105.9    -5.4  Favored   5   5  0.51   7  1.31  molprobity  
 65   65  ?         -69.1   173.9  Favored   3   4  0.35   5  0.61  molprobity  
 66   66  m-10     -108.4   130.1  Favored   9  12  0.35  16  0.70  molprobity  
 67   67  p         -67.6   150.9  Favored   7   7  0.20  10  0.43  molprobity  
 68   68  mm        -81.6    36.4  Allowed  11   8  0.22  11  0.80  molprobity  
 69   69  ?          58.4   -87.5  OUTLIER   5   5  0.49   7  0.45  molprobity  
 70   70  p        -138.1    83.1  Favored   5   6  0.60   9  1.56  molprobity  
 71   71  Cg_exo    -57.6   130.3  Favored   7   8  0.31  11  0.80  molprobity  
 72   72  mmt180   -113.5   149.9  Favored  13  11  0.29  14  0.52  molprobity  
 73   73  m-80     -121.8   111.6  Favored   9  12  0.32  16  0.47  molprobity  
 74   74  m        -103.3   157.1  Favored   5   6  0.21   8  0.71  molprobity  
 75   75  OUTLIER  -162.2  -176.4  Favored   9  13  0.27  18  0.63  molprobity  
 76   76  mm        -86.7   106.5  Favored  11   8  0.95  12  1.26  molprobity  
 77   77  Cg_exo    -63.2   118.5  Favored   7   8  0.27  11  0.56  molprobity  
 78   78  t0       -177.5   -69.7  OUTLIER   6   8  0.29  11  0.28  molprobity  
 79   79  m-40     -135.5    98.7  Favored   6   8  0.58  12  1.24  molprobity  
 80   80  Cg_endo   -88.2   179.5  Favored   7   8  0.59  11  0.59  molprobity  
 81   81  ?        -156.1   173.9  Favored   5   5  0.38   7  0.60  molprobity  
 82   82  m-40      -85.9   149.6  Favored   6   8  0.31  11  0.27  molprobity  
 83   83  mt        -75.6    95.3  Allowed  11   8  0.61  11  0.88  molprobity  
 84   84  mtp      -141.4  -177.3  Favored   9   8  0.24  10  0.64  molprobity  
 85   85  m-40       69.7     7.5  Favored   6   8  0.35  11  0.86  molprobity  
 86   86  ?          93.8    10.9  Favored   3   4  0.28   5  1.01  molprobity  
 87   87  p90      -159.3  -175.7  Favored   9  12  0.22  16  0.70  molprobity  
 88   88  p        -104.8   130.9  Favored   9   7  0.60  10  0.56  molprobity  
 89   89  OUTLIER  -145.6   152.0  Favored  11   8  0.64  11  0.57  molprobity  
 90   90  p        -110.9  -175.2  Favored   7   7  0.43  10  0.54  molprobity  
 91   91  m-40      -89.9   165.0  Favored   6   8  0.34  12  1.09  molprobity  
 92   92  Cg_endo   -55.7   139.7  Favored   7   8  0.34  11  0.58  molprobity  
 93   93  ?         109.9   -12.7  Favored   3   4  0.33   5  1.46  molprobity  
 94   94  t        -123.9   135.9  Favored   9   7  0.40  10  0.65  molprobity  
 95   95  p90      -142.1    83.8  Allowed   9  13  0.68  18  0.78  molprobity  
 96   96  tp-100   -167.2   134.7  Favored   8   9  0.69  12  0.66  molprobity  
 97   97  tm       -144.1   109.0  Favored  11   8  0.84  11  0.44  molprobity  
 98   98  ?        -101.8   105.9  Favored   3   4  0.76   5  0.81  molprobity  
 99   99  OUTLIER  -105.5   102.9  Favored   9   8  0.65  10  0.86  molprobity  
100  100  pt0      -112.1   121.5  Favored   8   9  0.67  12  0.80  molprobity  
101  101  ?        -115.6  -178.5  Favored   3   4  0.84   5  0.87  molprobity  
102  102  t        -145.5   119.5  Favored   5   6  0.76   8  1.16  molprobity  
103  103  tt        -75.5   110.4  Favored  11   8  0.57  11  0.68  molprobity  
104  104  p        -111.6   169.9  Favored   7   7  0.46  11  1.26  molprobity  
105  105  Cg_endo   -60.5    -2.1  Allowed   7   8  0.34  11  0.61  molprobity  
106  106  ?         -65.9   -20.3  Favored   5   5  0.33   7  1.08  molprobity  
107  107  OUTLIER  -122.5   123.7  Favored  11   8  0.82  12  0.76  molprobity  
108  108  Cg_endo   -70.7   122.9  Favored   7   8  0.59  11  0.36  molprobity  
109  109  OUTLIER   -75.5   144.5  Favored  11   8  0.73  11  0.71  molprobity  
110  110  ttp-170   172.5   -42.9  OUTLIER  13  11  0.51  15  0.89  molprobity  
111  111  Cg_endo   -54.8   164.8  Favored   7   8  0.27  11  0.60  molprobity  
112  112  ?         -78.8  -160.0  Favored   3   4  0.31   5  0.91  molprobity  
113  113  mt        -58.9   144.4  Favored  11   8  0.35  11  0.51  molprobity  
114  114  m-10      -99.8   161.3  Favored   9  13  0.38  18  0.49  molprobity  
115  115  mm-30    -128.8   128.3  Favored   6   9  0.38  12  0.46  molprobity  
116  116  m        -121.5   120.3  Favored   9   7  0.60  10  0.99  molprobity  
117  117  p        -119.6   134.2  Favored   9   7  0.48  10  0.87  molprobity  
118  118  mt       -122.7   140.6  Favored  11   8  0.56  11  0.47  molprobity  
119  119  m110     -122.5   148.6  Favored   6   8  0.46  11  0.52  molprobity  
120  120  ?        -132.8   144.9  Favored   5   5  0.47   7  0.48  molprobity  
121  121  tt0      -158.9   151.1  Favored   6   9  0.32  12  0.44  molprobity  
122  122  tm       -103.7   129.4  Favored  11   8  0.56  11  0.46  molprobity  
123  123  m        -118.5   179.9  Allowed   9   7  0.20  10  0.69  molprobity  
124  124  m          79.4   -48.7  Allowed   7   7  0.47  10  0.42  molprobity  
125  125  t0        -66.2   -52.7  Favored   6   8  0.44  11  0.86  molprobity  
126  126  t70       -73.4   -73.6  Allowed   4   8  0.31  11  0.43  molprobity  
127  127  m-40     -149.2   155.4  Favored   6   8  0.36  11  0.82  molprobity  
128  128  OUTLIER  -119.7    74.6  Allowed  13   9  0.50  11  0.53  molprobity  
129  129  mm110    -121.1   -74.4  Allowed   8   9  0.42  12  0.76  molprobity  
130  130  p0       -150.2   -56.9  Allowed   6   8  0.48  11  0.49  molprobity  
131  131  ?        -134.1   131.7  Favored   5   5  0.49   7  0.78  molprobity  
132  132  t        -159.2   -42.9  Allowed   7   7  0.60  10  0.59  molprobity  
133  133  ?         -96.1  -146.7  Allowed   5   5  0.41   7  0.32  molprobity  
134  134  t         -79.8   114.0  Favored   9   7  0.46  10  1.37  molprobity  
135  135  ?         -96.3   119.3  Favored   5   5  0.78   7  0.54  molprobity  
136  136  ttmm      -95.0   155.1  Favored  13   9  0.57  11  0.52  molprobity  
137  137  p        -137.0   137.9  Favored   7   7  0.66  10  0.63  molprobity  
138  138  ?        -146.5   121.7  Favored   5   5  0.88   7  0.61  molprobity  
139  139  m        -124.1   135.1  Favored   7   7  0.62  10  0.39  molprobity  
140  140  m        -130.4   135.8  Favored   5   6  0.53   8  0.88  molprobity  
141  141  m         -94.9   125.6  Favored   7   7  0.44  10  0.57  molprobity  
142  142  mp       -106.8   124.3  Favored  11   8  0.59  11  0.67  molprobity  
143  143  m         -88.3   105.5  Favored   7   7  0.58  10  0.81  molprobity  
144  144  p        -108.3   129.7  Favored   9   7  0.46  10  0.60  molprobity  
145  145  m             ?       ?  ?         9   7  0.54   7  0.51  molprobity  
#
loop_
_pdbx_vrpt_instance_clashes.ordinal
_pdbx_vrpt_instance_clashes.instance_id
_pdbx_vrpt_instance_clashes.label_atom_id
_pdbx_vrpt_instance_clashes.cid
_pdbx_vrpt_instance_clashes.clashmag
_pdbx_vrpt_instance_clashes.dist
 1    5  HD12   1  0.43  2.29  
 2    5  N      1  0.43  2.29  
 3    5  HA     2  0.42  2.14  
 4    7  HA     3  0.62  1.94  
 5    8  HB     4  0.43  2.43  
 6    9  CD     4  0.43  2.43  
 7   11  HB     5  0.61  1.94  
 8   13  NE     6  0.54  2.18  
 9   13  HA     6  0.54  2.18  
10   23  HB     7  0.43  1.90  
11   28  O      3  0.62  1.94  
12   30  O      2  0.42  2.14  
13   31  HG3    8  0.40  1.93  
14   32  HD2    8  0.40  1.93  
15   33  HG2    9  0.56  2.35  
16   43  HD2   10  0.52  2.39  
17   43  NZ    11  0.45  2.27  
18   43  HG3   12  0.43  2.48  
19   45  CZ3   10  0.52  2.39  
20   48  HA    13  0.41  1.91  
21   54  HB2   13  0.41  1.91  
22   66  CD1   14  0.40  2.51  
23   71  HB3   15  0.41  1.92  
24   73  HA    16  0.45  2.11  
25   73  CZ    17  0.40  2.51  
26   81  HB3   18  0.43  2.13  
27   87  CD1   12  0.43  2.48  
28   89  N     19  0.47  2.23  
29   89  HD13  19  0.47  2.23  
30   89  O     18  0.43  2.13  
31   95  CE2    9  0.56  2.35  
32   95  CD1   20  0.44  2.85  
33   95  N     20  0.44  2.85  
34   95  CD2   21  0.41  2.73  
35   95  O     21  0.41  2.73  
36   98  O     16  0.45  2.11  
37   99  HE1   15  0.41  1.92  
38   99  HE2   17  0.40  2.51  
39  103  HG23   7  0.43  1.90  
40  104  HB    22  0.44  1.89  
41  105  HD2   22  0.44  1.89  
42  107  HG13  14  0.40  2.51  
43  109  H     23  0.53  1.63  
44  109  H     24  0.51  2.19  
45  109  HD13  23  0.53  1.63  
46  109  CD1   24  0.51  2.19  
47  109  HB2   25  0.46  2.40  
48  109  HD22  26  0.44  2.13  
49  109  O     26  0.44  2.13  
50  110  N     27  0.59  2.12  
51  110  N     28  0.43  2.82  
52  111  HD2   27  0.59  2.12  
53  111  CD    28  0.43  2.82  
54  113  HD13  29  0.41  1.92  
55  114  CZ    30  0.65  2.25  
56  114  O     31  0.49  2.06  
57  116  O     32  0.43  2.12  
58  119  ND2   33  0.42  2.30  
59  120  O     34  0.41  2.16  
60  131  HA    11  0.45  2.27  
61  135  HA    34  0.41  2.16  
62  137  HG22  33  0.42  2.30  
63  139  HA    32  0.43  2.12  
64  140  OG     5  0.61  1.94  
65  141  HA    31  0.49  2.06  
66  141  HG21  29  0.41  1.92  
67  144  HG11  30  0.65  2.25  
68  144  CG2   25  0.46  2.40  
#
loop_
_pdbx_vrpt_instance_intra_angle_outliers.ordinal
_pdbx_vrpt_instance_intra_angle_outliers.instance_id
_pdbx_vrpt_instance_intra_angle_outliers.atom_1
_pdbx_vrpt_instance_intra_angle_outliers.atom_2
_pdbx_vrpt_instance_intra_angle_outliers.atom_3
_pdbx_vrpt_instance_intra_angle_outliers.obs
_pdbx_vrpt_instance_intra_angle_outliers.mean
_pdbx_vrpt_instance_intra_angle_outliers.stdev
_pdbx_vrpt_instance_intra_angle_outliers.Z
_pdbx_vrpt_instance_intra_angle_outliers.link
1  8  CA  C  N   125.174  119.820  0.980  5.46  Y  
2  8  C   N  CA  125.174  119.820  0.980  5.46  Y  
#
_pdbx_vrpt_chemical_shift_list.ordinal                           1
_pdbx_vrpt_chemical_shift_list.file_id                           4
_pdbx_vrpt_chemical_shift_list.file_name                         working_cs.cif
_pdbx_vrpt_chemical_shift_list.block_name                        assigned_chem_shift_list_1
_pdbx_vrpt_chemical_shift_list.list_id                           1
_pdbx_vrpt_chemical_shift_list.type                              full
_pdbx_vrpt_chemical_shift_list.number_of_errors_while_mapping    1
_pdbx_vrpt_chemical_shift_list.number_of_warnings_while_mapping  0
_pdbx_vrpt_chemical_shift_list.number_of_mapped_shifts           1651
_pdbx_vrpt_chemical_shift_list.number_of_parsed_shifts           1652
_pdbx_vrpt_chemical_shift_list.total_number_of_shifts            1652
_pdbx_vrpt_chemical_shift_list.number_of_unparsed_shifts         0
#
_pdbx_vrpt_unmapped_chemical_shift.ordinal        1
_pdbx_vrpt_unmapped_chemical_shift.auth_asym_id   A
_pdbx_vrpt_unmapped_chemical_shift.rescode        ASN
_pdbx_vrpt_unmapped_chemical_shift.auth_seq_id    13
_pdbx_vrpt_unmapped_chemical_shift.label_atom_id  H
_pdbx_vrpt_unmapped_chemical_shift.value          8.524
_pdbx_vrpt_unmapped_chemical_shift.error          ?
_pdbx_vrpt_unmapped_chemical_shift.ambiguity      1
_pdbx_vrpt_unmapped_chemical_shift.diagnostic     "No matching atoms found in structure"
#
loop_
_pdbx_vrpt_random_coil_index.ordinal
_pdbx_vrpt_random_coil_index.auth_asym_id
_pdbx_vrpt_random_coil_index.rescode
_pdbx_vrpt_random_coil_index.auth_seq_id
_pdbx_vrpt_random_coil_index.value
  1  A  ASN   13  0.150  
  2  A  PHE   14  0.119  
  3  A  CYS   15  0.054  
  4  A  ASP   16  0.038  
  5  A  ILE   17  0.026  
  6  A  THR   18  0.029  
  7  A  ILE   19  0.027  
  8  A  THR   20  0.030  
  9  A  PRO   21  0.029  
 10  A  ALA   22  0.036  
 11  A  THR   23  0.036  
 12  A  ASN   24  0.041  
 13  A  ARG   25  0.033  
 14  A  ASP   26  0.032  
 15  A  VAL   27  0.022  
 16  A  ASN   28  0.022  
 17  A  VAL   29  0.024  
 18  A  ASP   30  0.040  
 19  A  ARG   31  0.046  
 20  A  SER   32  0.053  
 21  A  ALA   33  0.046  
 22  A  ASN   34  0.052  
 23  A  ILE   35  0.044  
 24  A  ASP   36  0.039  
 25  A  LEU   37  0.029  
 26  A  SER   38  0.028  
 27  A  PHE   39  0.026  
 28  A  THR   40  0.022  
 29  A  ILE   41  0.017  
 30  A  ARG   42  0.016  
 31  A  GLN   43  0.016  
 32  A  PRO   44  0.017  
 33  A  GLN   45  0.017  
 34  A  ARG   46  0.020  
 35  A  CYS   47  0.022  
 36  A  ALA   48  0.024  
 37  A  ASP   49  0.028  
 38  A  ALA   50  0.044  
 39  A  GLY   51  0.048  
 40  A  MET   52  0.046  
 41  A  ARG   53  0.028  
 42  A  ILE   54  0.020  
 43  A  LYS   55  0.014  
 44  A  ALA   56  0.015  
 45  A  TRP   57  0.020  
 46  A  GLY   58  0.028  
 47  A  GLU   59  0.033  
 48  A  ALA   60  0.039  
 49  A  ASN   61  0.043  
 50  A  HIS   62  0.052  
 51  A  GLY   63  0.059  
 52  A  GLN   64  0.055  
 53  A  LEU   65  0.039  
 54  A  LEU   66  0.021  
 55  A  ILE   67  0.014  
 56  A  LYS   68  0.017  
 57  A  PRO   69  0.027  
 58  A  GLN   70  0.037  
 59  A  GLY   71  0.051  
 60  A  GLY   72  0.052  
 61  A  ASN   73  0.052  
 62  A  LYS   74  0.041  
 63  A  SER   75  0.040  
 64  A  ALA   76  0.035  
 65  A  GLY   77  0.035  
 66  A  PHE   78  0.036  
 67  A  THR   79  0.045  
 68  A  LEU   80  0.055  
 69  A  ALA   81  0.053  
 70  A  SER   82  0.045  
 71  A  PRO   83  0.034  
 72  A  ARG   84  0.028  
 73  A  PHE   85  0.024  
 74  A  SER   86  0.023  
 75  A  TYR   87  0.026  
 76  A  ILE   88  0.046  
 77  A  PRO   89  0.057  
 78  A  ASN   90  0.055  
 79  A  ASN   91  0.036  
 80  A  PRO   92  0.025  
 81  A  ALA   93  0.036  
 82  A  ASN   94  0.068  
 83  A  ILE   95  0.094  
 84  A  MET   96  0.102  
 85  A  ASN   97  0.074  
 86  A  GLY   98  0.048  
 87  A  PHE   99  0.025  
 88  A  VAL  100  0.021  
 89  A  LEU  101  0.023  
 90  A  THR  102  0.043  
 91  A  ASN  103  0.061  
 92  A  PRO  104  0.069  
 93  A  GLY  105  0.054  
 94  A  VAL  106  0.034  
 95  A  TYR  107  0.019  
 96  A  GLN  108  0.013  
 97  A  LEU  109  0.012  
 98  A  GLY  110  0.013  
 99  A  MET  111  0.015  
100  A  GLN  112  0.015  
101  A  GLY  113  0.018  
102  A  SER  114  0.021  
103  A  ILE  115  0.023  
104  A  THR  116  0.020  
105  A  PRO  117  0.018  
106  A  ALA  118  0.019  
107  A  ILE  119  0.034  
108  A  PRO  120  0.039  
109  A  LEU  121  0.042  
110  A  ARG  122  0.030  
111  A  PRO  123  0.028  
112  A  GLY  124  0.025  
113  A  LEU  125  0.022  
114  A  TYR  126  0.018  
115  A  GLU  127  0.016  
116  A  VAL  128  0.018  
117  A  VAL  129  0.019  
118  A  LEU  130  0.019  
119  A  ASN  131  0.017  
120  A  ALA  132  0.015  
121  A  GLU  133  0.016  
122  A  LEU  134  0.020  
123  A  VAL  135  0.030  
124  A  THR  136  0.052  
125  A  ASN  137  0.080  
126  A  ASP  138  0.103  
127  A  ASN  139  0.124  
128  A  LYS  140  0.148  
129  A  GLN  141  0.185  
130  A  ASN  142  0.234  
131  A  ALA  143  0.260  
132  A  THR  144  0.232  
133  A  ALA  145  0.164  
134  A  VAL  146  0.091  
135  A  ALA  147  0.056  
136  A  LYS  148  0.032  
137  A  THR  149  0.025  
138  A  ALA  150  0.022  
139  A  THR  151  0.024  
140  A  SER  152  0.024  
141  A  THR  153  0.022  
142  A  ILE  154  0.017  
143  A  THR  155  0.018  
144  A  VAL  156  0.019  
145  A  VAL  157  0.022  
#
loop_
_pdbx_vrpt_chemical_shift_outlier.ordinal
_pdbx_vrpt_chemical_shift_outlier.auth_asym_id
_pdbx_vrpt_chemical_shift_outlier.rescode
_pdbx_vrpt_chemical_shift_outlier.auth_seq_id
_pdbx_vrpt_chemical_shift_outlier.label_atom_id
_pdbx_vrpt_chemical_shift_outlier.value
_pdbx_vrpt_chemical_shift_outlier.zscore
_pdbx_vrpt_chemical_shift_outlier.prediction
_pdbx_vrpt_chemical_shift_outlier.method
1  A  GLN   43  HG2   3.69   5.260  1.01~3.62    BMRB-Statistics  
2  A  GLN   43  HG3   4.44   7.740  0.91~3.68    BMRB-Statistics  
3  A  GLN   43  CG   51.08  15.940  28.36~39.21  BMRB-Statistics  
4  A  ASN  131  HB2  0.485  -7.550  1.27~4.34    BMRB-Statistics  
5  A  ASN  131  HB3  1.086  -5.100  1.12~4.38    BMRB-Statistics  
#
loop_
_pdbx_vrpt_referencing_offset.ordinal
_pdbx_vrpt_referencing_offset.label_atom_id
_pdbx_vrpt_referencing_offset.uncertainty
_pdbx_vrpt_referencing_offset.precision
_pdbx_vrpt_referencing_offset.value
_pdbx_vrpt_referencing_offset.number_of_measurements
1  C   0.50  0.10   0.32  129  
2  CA  0.50  0.14   0.06  144  
3  CB  0.50  0.11  -0.20  133  
4  N   0.50  0.40  -0.34  133  
#
loop_
_pdbx_vrpt_assign_completeness_well_defined.ordinal
_pdbx_vrpt_assign_completeness_well_defined.number_of_assigned_shifts
_pdbx_vrpt_assign_completeness_well_defined.number_of_unassigned_shifts
_pdbx_vrpt_assign_completeness_well_defined.number_of_shifts
_pdbx_vrpt_assign_completeness_well_defined.type
_pdbx_vrpt_assign_completeness_well_defined.element
 1     0   20    20  stereomethyl  stereomethyl  
 2  1652  260  1912  overall       Total         
 3   694   22   716  backbone      Total         
 4   879  220  1099  sidechain     Total         
 5    79   18    97  aromatic      Total         
 6   923  133  1056  overall       H             
 7   288    3   291  backbone      H             
 8   595  123   718  sidechain     H             
 9    40    7    47  aromatic      H             
10   595   75   670  overall       C             
11   273   17   290  backbone      C             
12   284   49   333  sidechain     C             
13    38    9    47  aromatic      C             
14   134   52   186  overall       N             
15   133    2   135  backbone      N             
16     0   48    48  sidechain     N             
17     1    2     3  aromatic      N             
#
loop_
_pdbx_vrpt_assign_completeness_full_length.ordinal
_pdbx_vrpt_assign_completeness_full_length.number_of_assigned_shifts
_pdbx_vrpt_assign_completeness_full_length.number_of_unassigned_shifts
_pdbx_vrpt_assign_completeness_full_length.number_of_shifts
_pdbx_vrpt_assign_completeness_full_length.type
_pdbx_vrpt_assign_completeness_full_length.element
 1     0   20    20  stereomethyl  stereomethyl  
 2  1652  260  1912  overall       Total         
 3   694   22   716  backbone      Total         
 4   879  220  1099  sidechain     Total         
 5    79   18    97  aromatic      Total         
 6   923  133  1056  overall       H             
 7   288    3   291  backbone      H             
 8   595  123   718  sidechain     H             
 9    40    7    47  aromatic      H             
10   595   75   670  overall       C             
11   273   17   290  backbone      C             
12   284   49   333  sidechain     C             
13    38    9    47  aromatic      C             
14   134   52   186  overall       N             
15   133    2   135  backbone      N             
16     0   48    48  sidechain     N             
17     1    2     3  aromatic      N             
#
loop_
_pdbx_vrpt_software.ordinal
_pdbx_vrpt_software.name
_pdbx_vrpt_software.version
_pdbx_vrpt_software.success_y_or_n
1  molprobity             "4-5-2 with Phenix2.0"                                              Y  
2  coreclust              unknown                                                             N  
3  chemicalshiftanalysis  2.49                                                                Y  
4  panav                  "Wang et al. (2010)"                                                Y  
5  rci                    "v_1n_11_5_13_A (Berjanski et al., 2005)"                           Y  
6  percentiles            "20250101.v01 (using entries in the PDB archive January 1st 2025)"  Y  
7  validation-pipeline    2.49                                                                Y  
##
