data_2YZU

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  2YZU
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    2YZU
_pdbx_vrpt_summary.PDB_deposition_date         2007-05-06
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2023-10-25
_pdbx_vrpt_summary.report_creation_date        2023-10-18:15:09
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,xtriage,eds,percentiles,writexml,writecif,writepdf
_pdbx_vrpt_summary.ligands_for_buster_report   N
#
loop_
_pdbx_vrpt_entity.id
_pdbx_vrpt_entity.type
_pdbx_vrpt_entity.description
1  polymer  Thioredoxin  
2  water    water        
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all  x-ray  
2  1.9  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      
4  RSRZ_outliers_percent         
5  R_value_R_free                
#
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   29.30  141614     ?     ?  
 2  2  1   21.64    6847  1.90  1.90  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    6760  1.90  1.90  
 5  1  3   51.52  138945     ?     ?  
 6  2  3   46.54    6760  1.90  1.90  
 7  1  4    5.28  127900     ?     ?  
 8  2  4    6.10    6082  1.90  1.90  
 9  1  5   19.18  130704     ?     ?  
10  2  5    7.74    6207  1.90  1.90  
#
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  100.00  
2  4  2  A  1  1  A  100.00  
3  5  3  A  1  1  A   51.52  
4  6  3  A  1  1  A   46.54  
5  7  4  A  1  1  A    5.28  
6  8  4  A  1  1  A    6.10  
#
_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      0.60
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.32
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   853
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1153
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       2.17
_pdbx_vrpt_summary_geometry.clashscore                     9.48
_pdbx_vrpt_summary_geometry.num_H_reduce                   851
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 853
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.32
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1153
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.60
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 91.995
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            44.468
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         29.034
_pdbx_vrpt_summary_diffraction.I_over_sigma              10.31(1.90A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        8600
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.172
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.404
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.481
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.315
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.937
_pdbx_vrpt_summary_diffraction.twin_fraction             -h,l,k:0.030;-l,-k,-h:0.018
_pdbx_vrpt_summary_diffraction.DCC_R                     0.25
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.27
_pdbx_vrpt_summary_diffraction.EDS_R                     0.25
_pdbx_vrpt_summary_diffraction.EDS_res_high              1.90
_pdbx_vrpt_summary_diffraction.EDS_res_low               20.89
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[26.029,26.029,38.394,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.410
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 8.72% of the height of the origin peak. No significant pseudotranslation is detected."
_pdbx_vrpt_summary_diffraction.B_factor_type             FULL
_pdbx_vrpt_summary_diffraction.acentric_outliers         0
_pdbx_vrpt_summary_diffraction.centric_outliers          0
_pdbx_vrpt_summary_diffraction.data_completeness         99.76
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      914
_pdbx_vrpt_summary_diffraction.percent_free_reflections  10.63
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     10.89
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       1.90
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        20.90
_pdbx_vrpt_summary_diffraction.PDB_R                     0.25
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.27
#
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_clashes
  1  1  1  A    2  LYS  A    3  .  ?        1  
  2  1  1  A    3  PRO  A    4  .  ?        2  
  3  1  1  A    4  ILE  A    5  .  ?        ?  
  4  1  1  A    5  GLU  A    6  .  ?        ?  
  5  1  1  A    6  VAL  A    7  .  ?        ?  
  6  1  1  A    7  THR  A    8  .  ?        1  
  7  1  1  A    8  ASP  A    9  .  ?        ?  
  8  1  1  A    9  GLN  A   10  .  ?        1  
  9  1  1  A   10  ASN  A   11  .  ?        ?  
 10  1  1  A   11  PHE  A   12  .  ?        1  
 11  1  1  A   12  ASP  A   13  .  ?        ?  
 12  1  1  A   13  GLU  A   14  .  ?        3  
 13  1  1  A   14  THR  A   15  .  ?        ?  
 14  1  1  A   15  LEU  A   16  .  ?        ?  
 15  1  1  A   16  GLY  A   17  .  ?        ?  
 16  1  1  A   17  GLN  A   18  .  ?        5  
 17  1  1  A   18  HIS  A   19  .  ?        ?  
 18  1  1  A   19  PRO  A   20  .  ?        ?  
 19  1  1  A   20  LEU  A   21  .  ?        ?  
 20  1  1  A   21  VAL  A   22  .  ?        ?  
 21  1  1  A   22  LEU  A   23  .  ?        ?  
 22  1  1  A   23  VAL  A   24  .  ?        ?  
 23  1  1  A   24  ASP  A   25  .  ?        ?  
 24  1  1  A   25  PHE  A   26  .  ?        ?  
 25  1  1  A   26  TRP  A   27  .  ?        ?  
 26  1  1  A   27  ALA  A   28  .  ?        ?  
 27  1  1  A   28  GLU  A   29  .  ?        ?  
 28  1  1  A   29  TRP  A   30  .  ?        ?  
 29  1  1  A   30  CYS  A   31  .  ?        ?  
 30  1  1  A   31  ALA  A   32  .  ?        1  
 31  1  1  A   32  PRO  A   33  .  ?        1  
 32  1  1  A   33  CYS  A   34  .  ?        ?  
 33  1  1  A   34  ARG  A   35  .  ?        ?  
 34  1  1  A   35  MSE  A   36  .  ?        ?  
 35  1  1  A   36  ILE  A   37  .  ?        ?  
 36  1  1  A   37  ALA  A   38  .  ?        1  
 37  1  1  A   38  PRO  A   39  .  ?        ?  
 38  1  1  A   39  ILE  A   40  .  ?        ?  
 39  1  1  A   40  LEU  A   41  .  ?        ?  
 40  1  1  A   41  GLU  A   42  .  ?        1  
 41  1  1  A   42  GLU  A   43  .  ?        ?  
 42  1  1  A   43  ILE  A   44  .  ?        1  
 43  1  1  A   44  ALA  A   45  .  ?        ?  
 44  1  1  A   45  LYS  A   46  .  ?        ?  
 45  1  1  A   46  GLU  A   47  .  ?        ?  
 46  1  1  A   47  TYR  A   48  .  ?        ?  
 47  1  1  A   48  GLU  A   49  .  ?        ?  
 48  1  1  A   49  GLY  A   50  .  ?        ?  
 49  1  1  A   50  LYS  A   51  .  ?        ?  
 50  1  1  A   51  LEU  A   52  .  ?        ?  
 51  1  1  A   52  LEU  A   53  .  ?        ?  
 52  1  1  A   53  VAL  A   54  .  ?        1  
 53  1  1  A   54  ALA  A   55  .  ?        ?  
 54  1  1  A   55  LYS  A   56  .  ?        ?  
 55  1  1  A   56  LEU  A   57  .  ?        ?  
 56  1  1  A   57  ASP  A   58  .  ?        ?  
 57  1  1  A   58  VAL  A   59  .  ?        ?  
 58  1  1  A   59  ASP  A   60  .  ?        ?  
 59  1  1  A   60  GLU  A   61  .  ?        ?  
 60  1  1  A   61  ASN  A   62  .  ?        ?  
 61  1  1  A   62  PRO  A   63  .  ?        ?  
 62  1  1  A   63  LYS  A   64  .  ?        ?  
 63  1  1  A   64  THR  A   65  .  ?        ?  
 64  1  1  A   65  ALA  A   66  .  ?        ?  
 65  1  1  A   66  MSE  A   67  .  ?        ?  
 66  1  1  A   67  ARG  A   68  .  ?        ?  
 67  1  1  A   68  TYR  A   69  .  ?        ?  
 68  1  1  A   69  ARG  A   70  .  ?        ?  
 69  1  1  A   70  VAL  A   71  .  ?        ?  
 70  1  1  A   71  MSE  A   72  .  ?        ?  
 71  1  1  A   72  SER  A   73  .  ?        ?  
 72  1  1  A   73  ILE  A   74  .  ?        1  
 73  1  1  A   74  PRO  A   75  .  ?        1  
 74  1  1  A   75  THR  A   76  .  ?        ?  
 75  1  1  A   76  VAL  A   77  .  ?        ?  
 76  1  1  A   77  ILE  A   78  .  ?        ?  
 77  1  1  A   78  LEU  A   79  .  ?        ?  
 78  1  1  A   79  PHE  A   80  .  ?        ?  
 79  1  1  A   80  LYS  A   81  .  ?        ?  
 80  1  1  A   81  ASP  A   82  .  ?        ?  
 81  1  1  A   82  GLY  A   83  .  ?        ?  
 82  1  1  A   83  GLN  A   84  .  ?        ?  
 83  1  1  A   84  PRO  A   85  .  ?        ?  
 84  1  1  A   85  VAL  A   86  .  ?        ?  
 85  1  1  A   86  GLU  A   87  .  ?        ?  
 86  1  1  A   87  VAL  A   88  .  ?        ?  
 87  1  1  A   88  LEU  A   89  .  ?        1  
 88  1  1  A   89  VAL  A   90  .  ?        ?  
 89  1  1  A   90  GLY  A   91  .  ?        ?  
 90  1  1  A   91  ALA  A   92  .  ?        ?  
 91  1  1  A   92  GLN  A   93  .  ?        ?  
 92  1  1  A   93  PRO  A   94  .  ?        ?  
 93  1  1  A   94  LYS  A   95  .  ?        2  
 94  1  1  A   95  ARG  A   96  .  ?        ?  
 95  1  1  A   96  ASN  A   97  .  ?        ?  
 96  1  1  A   97  TYR  A   98  .  ?        2  
 97  1  1  A   98  GLN  A   99  .  ?        2  
 98  1  1  A   99  ALA  A  100  .  ?        ?  
 99  1  1  A  100  LYS  A  101  .  ?        ?  
100  1  1  A  101  ILE  A  102  .  ?        1  
101  1  1  A  102  GLU  A  103  .  ?        1  
102  1  1  A  103  LYS  A  104  .  ?        ?  
103  1  1  A  104  HIS  A  105  .  ?        ?  
104  1  1  A  105  LEU  A  106  .  ?        ?  
105  1  2  B    .  HOH  A  111  .  ?        ?  
106  1  2  B    .  HOH  A  112  .  ?        ?  
107  1  2  B    .  HOH  A  113  .  ?        ?  
108  1  2  B    .  HOH  A  114  .  ?        ?  
109  1  2  B    .  HOH  A  115  .  ?        ?  
110  1  2  B    .  HOH  A  116  .  ?        ?  
111  1  2  B    .  HOH  A  117  .  ?        ?  
112  1  2  B    .  HOH  A  118  .  ?        ?  
113  1  2  B    .  HOH  A  119  .  ?        ?  
114  1  2  B    .  HOH  A  120  .  ?        ?  
115  1  2  B    .  HOH  A  121  .  ?        ?  
116  1  2  B    .  HOH  A  122  .  ?        ?  
117  1  2  B    .  HOH  A  123  .  ?        ?  
118  1  2  B    .  HOH  A  124  .  ?        ?  
119  1  2  B    .  HOH  A  125  .  ?        ?  
120  1  2  B    .  HOH  A  126  .  ?        ?  
121  1  2  B    .  HOH  A  127  .  ?        ?  
122  1  2  B    .  HOH  A  128  .  ?        ?  
123  1  2  B    .  HOH  A  129  .  ?        ?  
124  1  2  B    .  HOH  A  130  .  ?        ?  
125  1  2  B    .  HOH  A  131  .  ?        1  
126  1  2  B    .  HOH  A  132  .  ?        ?  
127  1  2  B    .  HOH  A  133  .  ?        ?  
128  1  2  B    .  HOH  A  134  .  ?        ?  
129  1  2  B    .  HOH  A  135  .  ?        ?  
130  1  2  B    .  HOH  A  136  .  ?        ?  
131  1  2  B    .  HOH  A  137  .  ?        ?  
132  1  2  B    .  HOH  A  138  .  ?        ?  
133  1  2  B    .  HOH  A  139  .  ?        ?  
134  1  2  B    .  HOH  A  140  .  ?        ?  
135  1  2  B    .  HOH  A  141  .  ?        ?  
136  1  2  B    .  HOH  A  142  .  ?        ?  
137  1  2  B    .  HOH  A  143  .  ?        ?  
#
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.flippable_sidechain
_pdbx_vrpt_model_instance_geometry.cis_peptide
_pdbx_vrpt_model_instance_geometry.num_H_reduce
_pdbx_vrpt_model_instance_geometry.OWAB
_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
_pdbx_vrpt_model_instance_geometry.average_occupancy
  1    1  pttt          ?       ?  ?           ?  ?       12  54.610     9  0.59    12  0.66  molprobity  1.000  
  2    2  Cg_endo   -46.1   134.2  Favored     ?  ?        7  48.220     8  0.14    11  0.91  molprobity  1.000  
  3    3  pt       -111.6   169.0  Favored     ?  ?       11  39.410     8  0.24    11  0.71  molprobity  1.000  
  4    4  tt0       -97.6   136.2  Favored     ?  ?        6  39.790     9  0.26    12  0.50  molprobity  1.000  
  5    5  m        -122.7   151.0  Favored     ?  ?        9  28.750     7  0.34    10  0.63  molprobity  1.000  
  6    6  p        -130.5   175.3  Favored     ?  ?        7  27.000     7  0.22    10  0.67  molprobity  1.000  
  7    7  t0        -59.2   -31.4  Favored     ?  ?        4  34.970     8  0.19    11  0.48  molprobity  1.000  
  8    8  tp60      -74.2   -40.9  Favored     ?  ?        8  38.040     9  0.38    12  0.80  molprobity  1.000  
  9    9  p30      -109.0     3.7  Favored     ?  ?        6  27.410     8  0.27    11  0.60  molprobity  1.000  
 10   10  t80       -52.6   -54.4  Favored     ?  ?        9  28.920    12  0.58    16  0.36  molprobity  1.000  
 11   11  m-20      -64.6   -43.4  Favored     ?  ?        4  25.660     8  0.26    11  0.53  molprobity  1.000  
 12   12  mt-10     -57.1   -47.2  Favored     ?  ?        6  31.730     9  0.31    12  0.57  molprobity  1.000  
 13   13  m         -57.6   -49.3  Favored     ?  ?        7  25.110     7  0.34    10  0.56  molprobity  1.000  
 14   14  mt        -63.4   -28.0  Favored     ?  ?       11  26.760     8  0.18    11  0.65  molprobity  1.000  
 15   15  ?         -84.8   -14.8  Favored     ?  ?        3  31.860     4  0.23     5  0.33  molprobity  1.000  
 16   16  OUTLIER   -96.3   -11.3  Favored     1  ?        8  43.670     9  0.33    12  0.62  molprobity  1.000  
 17   17  m80      -127.8   136.6  Favored     ?  ?        7  40.700    11  0.11    16  0.36  molprobity  1.000  
 18   18  Cg_endo   -65.1   -34.4  Favored     ?  ?        7  33.300     8  0.26    11  0.67  molprobity  1.000  
 19   19  tp       -140.9   114.6  Favored     ?  ?       11  28.090     8  0.26    11  0.53  molprobity  1.000  
 20   20  t        -126.7   128.2  Favored     ?  ?        9  22.990     7  0.27    10  0.75  molprobity  1.000  
 21   21  tp       -101.5   112.4  Favored     ?  ?       11  22.800     8  0.24    11  0.78  molprobity  1.000  
 22   22  t        -104.2   123.5  Favored     ?  ?        9  21.170     7  0.25    10  0.71  molprobity  1.000  
 23   23  t0       -101.3   112.2  Favored     ?  ?        4  24.080     8  0.14    11  0.68  molprobity  1.000  
 24   24  m-85      -86.7   114.6  Favored     ?  ?        9  21.970    12  0.58    16  0.66  molprobity  1.000  
 25   25  p-90     -143.6  -179.3  Favored     ?  ?       10  33.310    16  0.38    23  0.61  molprobity  1.000  
 26   26  ?        -154.2   151.1  Favored     ?  ?        5  33.640     5  0.18     7  0.37  molprobity  1.000  
 27   27  mm-40     -61.1   -39.9  Favored     ?  ?        6  47.000     9  0.26    12  0.53  molprobity  1.000  
 28   28  p-90      -76.9     1.8  Favored     ?  ?       10  45.960    16  0.36    23  0.39  molprobity  1.000  
 29   29  t         -97.2   109.7  Favored     ?  ?        4  38.440     6  0.20     8  1.09  molprobity  1.000  
 30   30  ?         -61.5   -51.5  Favored     ?  ?        5  35.410     5  0.21     8  0.45  molprobity  1.000  
 31   31  Cg_exo    -55.1   -34.7  Favored     ?  ?        7  32.250     8  0.15    11  0.56  molprobity  1.000  
 32   32  m         -62.3   -44.9  Favored     ?  ?        4  29.260     6  0.14     8  0.46  molprobity  1.000  
 33   33  mtm-85    -59.3   -37.0  Favored     ?  ?       13  35.050    10  0.28    11  0.33  molprobity  1.000  
 34   34  mtm       -62.0   -36.5  Favored     ?  ?        9  37.880     8  0.26    10  0.87  molprobity  1.000  
 35   35  pt        -90.2   -12.3  Favored     ?  ?       11  29.540     8  0.34    11  0.89  molprobity  1.000  
 36   36  ?         -53.1   -59.2  Favored     ?  ?        5  28.730     5  0.29     8  0.75  molprobity  1.000  
 37   37  Cg_endo   -60.2   -28.4  Favored     ?  ?        7  28.980     8  0.17    11  0.50  molprobity  1.000  
 38   38  mt        -68.0   -38.3  Favored     ?  ?       11  31.660     8  0.16    11  0.53  molprobity  1.000  
 39   39  mt        -71.7   -25.6  Favored     ?  ?       11  33.490     8  0.20    11  0.35  molprobity  1.000  
 40   40  mt-10     -70.4   -37.8  Favored     ?  ?        6  39.460     9  0.25    12  0.43  molprobity  1.000  
 41   41  mt-10     -67.4   -39.0  Favored     ?  ?        6  36.920     9  0.25    12  0.54  molprobity  1.000  
 42   42  mm        -62.9   -40.6  Favored     ?  ?       11  33.780     8  0.23    11  0.55  molprobity  1.000  
 43   43  ?         -59.3   -47.0  Favored     ?  ?        5  35.040     5  0.16     7  0.25  molprobity  1.000  
 44   44  mttt      -68.8   -47.6  Favored     ?  ?       13  44.440     9  0.23    11  0.23  molprobity  1.000  
 45   45  tt0       -55.1   -31.9  Favored     ?  ?        6  41.220     9  0.40    12  0.37  molprobity  1.000  
 46   46  m-85     -112.2    14.8  Favored     ?  ?        9  43.260    13  0.45    18  0.27  molprobity  1.000  
 47   47  tt0       -49.6   126.7  Favored     ?  ?        6  51.270     9  0.20    12  0.56  molprobity  1.000  
 48   48  ?         107.7   -36.7  Favored     ?  ?        3  45.730     4  0.22     5  0.18  molprobity  1.000  
 49   49  OUTLIER  -111.5    -9.5  Favored     ?  ?       13  42.270     9  0.26    11  0.62  molprobity  1.000  
 50   50  tp       -145.7   144.7  Favored     ?  ?       11  31.780     8  0.23    11  0.79  molprobity  1.000  
 51   51  tp       -116.7   130.1  Favored     ?  ?       11  31.600     8  0.33    11  0.62  molprobity  1.000  
 52   52  t        -103.8   127.1  Favored     ?  ?        9  27.110     7  0.26    10  0.67  molprobity  1.000  
 53   53  ?        -129.0   147.8  Favored     ?  ?        5  24.000     5  0.16     7  0.26  molprobity  1.000  
 54   54  mtpt     -116.9   133.1  Favored     ?  ?       13  32.140     9  0.27    11  0.35  molprobity  1.000  
 55   55  tm?      -121.8   106.3  Favored     ?  ?       11  23.510     8  0.26    11  1.13  molprobity  1.000  
 56   56  t0        -74.7   112.7  Favored     ?  ?        4  30.630     8  0.18    11  0.46  molprobity  1.000  
 57   57  m         -64.3   -24.4  Favored     ?  ?        9  27.250     7  0.20    10  0.70  molprobity  1.000  
 58   58  m-20      -72.5   -38.9  Favored     ?  ?        4  35.290     8  0.24    11  0.37  molprobity  1.000  
 59   59  tp10      -86.8   -19.7  Favored     ?  ?        6  37.550     9  0.22    12  0.40  molprobity  1.000  
 60   60  m-80     -127.9    60.6  Favored     ?  ?        6  25.560     8  0.25    12  0.45  molprobity  1.000  
 61   61  Cg_endo   -60.0   -32.3  Favored     ?  ?        7  22.290     8  0.17    11  0.77  molprobity  1.000  
 62   62  mtmm      -70.3   -28.3  Favored     ?  ?       13  25.210     9  0.25    11  0.33  molprobity  1.000  
 63   63  m         -76.3   -35.4  Favored     ?  ?        7  22.100     7  0.25    10  0.72  molprobity  1.000  
 64   64  ?         -69.7   -40.7  Favored     ?  ?        5  22.510     4  0.16     4  0.67  molprobity  1.000  
 65   65  tpt       -64.1   -41.6  Favored     ?  ?        9  30.620     8  0.39    10  0.65  molprobity  1.000  
 66   66  ttt180    -49.1   -47.6  Favored     ?  ?       13  23.720    11  0.37    14  0.49  molprobity  1.000  
 67   67  m-85     -100.5     9.7  Favored     ?  ?        9  30.860    13  0.29    18  0.38  molprobity  1.000  
 68   68  mtp85      50.7    47.4  Favored     ?  ?       13  30.550    11  0.26    14  0.56  molprobity  1.000  
 69   69  t         -89.4    95.3  Favored     ?  ?        9  30.350     6  0.22     7  0.94  molprobity  1.000  
 70   70  ptp      -114.8    17.4  Favored     ?  ?        9  44.130     8  0.76    10  0.88  molprobity  1.000  
 71   71  p        -146.7   124.9  Favored     ?  ?        5  37.930     6  0.41     8  1.22  molprobity  1.000  
 72   72  pt       -122.9   157.3  Favored     ?  Y       11  30.110     8  0.23    12  0.65  molprobity  1.000  
 73   73  Cg_endo   -74.7   145.4  Favored     ?  ?        7  27.100     8  0.21    11  0.68  molprobity  1.000  
 74   74  m        -133.5   125.1  Favored     ?  ?        7  21.630     7  0.40    10  1.05  molprobity  1.000  
 75   75  t        -113.3   130.8  Favored     ?  ?        9  21.480     7  0.29    10  0.52  molprobity  1.000  
 76   76  mt       -121.9   130.2  Favored     ?  ?       11  19.160     8  0.27    11  0.64  molprobity  1.000  
 77   77  tp       -100.1   129.7  Favored     ?  ?       11  21.530     8  0.34    11  0.60  molprobity  1.000  
 78   78  m-85     -115.7   132.6  Favored     ?  ?        9  20.900    12  0.62    16  0.43  molprobity  1.000  
 79   79  ttpt     -115.5   122.0  Favored     ?  ?       13  28.300     9  0.33    11  0.54  molprobity  1.000  
 80   80  m-20       50.3    47.3  Favored     ?  ?        4  31.540     8  0.19    11  0.40  molprobity  1.000  
 81   81  ?          77.0    -6.4  Favored     ?  ?        3  26.940     4  0.25     5  0.96  molprobity  1.000  
 82   82  mt-30    -108.9   136.8  Favored     1  ?        8  30.140     9  0.37    13  0.34  molprobity  1.000  
 83   83  Cg_endo   -67.5   132.6  Favored     ?  ?        7  22.530     8  0.17    11  0.59  molprobity  1.000  
 84   84  m        -126.3   -21.2  Favored     ?  ?        9  22.970     7  0.24    10  0.72  molprobity  1.000  
 85   85  mm-40    -146.7   148.8  Favored     ?  ?        6  24.660     9  0.38    12  0.53  molprobity  1.000  
 86   86  t        -133.2   135.8  Favored     ?  ?        9  21.840     7  0.31    10  0.64  molprobity  1.000  
 87   87  mp       -126.6   112.1  Favored     ?  ?       11  20.950     8  0.33    11  0.69  molprobity  1.000  
 88   88  t         -96.2   131.5  Favored     ?  ?        9  23.510     7  0.40    10  0.67  molprobity  1.000  
 89   89  ?          86.4   167.4  Favored     ?  ?        3  27.050     4  0.18     5  0.33  molprobity  1.000  
 90   90  ?         -74.0   120.5  Favored     ?  ?        5  24.610     5  0.42     7  0.32  molprobity  1.000  
 91   91  mt-30    -128.5   159.1  Favored     ?  ?        8  27.660     9  0.18    13  0.59  molprobity  1.000  
 92   92  Cg_endo   -66.3   152.9  Favored     ?  ?        7  25.970     8  0.28    11  0.49  molprobity  1.000  
 93   93  ttpt      -50.1   -38.6  Favored     ?  ?       13  27.720     9  0.20    11  0.53  molprobity  1.000  
 94   94  ptt-85    -56.6   -32.5  Favored     ?  ?       13  29.900    11  0.23    14  0.61  molprobity  1.000  
 95   95  m-20      -68.0   -35.6  Favored     ?  ?        6  26.440     8  0.31    11  0.29  molprobity  1.000  
 96   96  m-85      -73.2   -41.9  Favored     ?  ?        9  24.060    13  0.47    18  0.37  molprobity  1.000  
 97   97  mt-30     -58.8   -45.0  Favored     ?  ?        8  29.940     9  0.32    12  0.31  molprobity  1.000  
 98   98  ?         -54.1   -54.3  Favored     ?  ?        5  31.150     5  0.30     7  0.32  molprobity  1.000  
 99   99  mttt      -70.2   -24.9  Favored     ?  ?       13  31.230     9  0.46    11  0.72  molprobity  1.000  
100  100  mt        -74.8   -52.6  Favored     ?  ?       11  35.880     8  0.23    11  0.65  molprobity  1.000  
101  101  mt-10     -64.6   -18.9  Favored     ?  ?        6  45.720     9  0.31    12  0.35  molprobity  1.000  
102  102  tttt      -65.3   -12.5  Favored     ?  ?       13  47.130     9  0.25    11  0.59  molprobity  1.000  
103  103  m-70     -129.9    20.2  Favored     ?  ?        7  40.170    11  0.12    15  0.52  molprobity  1.000  
104  104  mt            ?       ?  ?           ?  ?       11  51.640     7  0.47     8  0.75  molprobity  1.000  
105  105  ?             ?       ?  ?           ?  ?        ?  15.860     ?     ?     ?     ?  ?           1.000  
106  106  ?             ?       ?  ?           ?  ?        ?  23.760     ?     ?     ?     ?  ?           1.000  
107  107  ?             ?       ?  ?           ?  ?        ?  24.320     ?     ?     ?     ?  ?           1.000  
108  108  ?             ?       ?  ?           ?  ?        ?  24.700     ?     ?     ?     ?  ?           1.000  
109  109  ?             ?       ?  ?           ?  ?        ?  25.340     ?     ?     ?     ?  ?           1.000  
110  110  ?             ?       ?  ?           ?  ?        ?  30.870     ?     ?     ?     ?  ?           1.000  
111  111  ?             ?       ?  ?           ?  ?        ?  25.540     ?     ?     ?     ?  ?           1.000  
112  112  ?             ?       ?  ?           ?  ?        ?  31.760     ?     ?     ?     ?  ?           1.000  
113  113  ?             ?       ?  ?           ?  ?        ?  23.130     ?     ?     ?     ?  ?           1.000  
114  114  ?             ?       ?  ?           ?  ?        ?  29.840     ?     ?     ?     ?  ?           1.000  
115  115  ?             ?       ?  ?           ?  ?        ?  32.250     ?     ?     ?     ?  ?           1.000  
116  116  ?             ?       ?  ?           ?  ?        ?  41.510     ?     ?     ?     ?  ?           1.000  
117  117  ?             ?       ?  ?           ?  ?        ?  30.980     ?     ?     ?     ?  ?           1.000  
118  118  ?             ?       ?  ?           ?  ?        ?  24.610     ?     ?     ?     ?  ?           1.000  
119  119  ?             ?       ?  ?           ?  ?        ?  28.300     ?     ?     ?     ?  ?           1.000  
120  120  ?             ?       ?  ?           ?  ?        ?  27.770     ?     ?     ?     ?  ?           1.000  
121  121  ?             ?       ?  ?           ?  ?        ?  35.040     ?     ?     ?     ?  ?           1.000  
122  122  ?             ?       ?  ?           ?  ?        ?  39.350     ?     ?     ?     ?  ?           1.000  
123  123  ?             ?       ?  ?           ?  ?        ?  34.470     ?     ?     ?     ?  ?           1.000  
124  124  ?             ?       ?  ?           ?  ?        ?  47.230     ?     ?     ?     ?  ?           1.000  
125  125  ?             ?       ?  ?           ?  ?        ?  28.210     ?     ?     ?     ?  ?           1.000  
126  126  ?             ?       ?  ?           ?  ?        ?  37.340     ?     ?     ?     ?  ?           1.000  
127  127  ?             ?       ?  ?           ?  ?        ?  32.040     ?     ?     ?     ?  ?           1.000  
128  128  ?             ?       ?  ?           ?  ?        ?  40.830     ?     ?     ?     ?  ?           1.000  
129  129  ?             ?       ?  ?           ?  ?        ?  41.850     ?     ?     ?     ?  ?           1.000  
130  130  ?             ?       ?  ?           ?  ?        ?  27.430     ?     ?     ?     ?  ?           1.000  
131  131  ?             ?       ?  ?           ?  ?        ?  40.290     ?     ?     ?     ?  ?           1.000  
132  132  ?             ?       ?  ?           ?  ?        ?  34.370     ?     ?     ?     ?  ?           1.000  
133  133  ?             ?       ?  ?           ?  ?        ?  40.680     ?     ?     ?     ?  ?           1.000  
134  134  ?             ?       ?  ?           ?  ?        ?  35.510     ?     ?     ?     ?  ?           1.000  
135  135  ?             ?       ?  ?           ?  ?        ?  39.300     ?     ?     ?     ?  ?           1.000  
136  136  ?             ?       ?  ?           ?  ?        ?  40.760     ?     ?     ?     ?  ?           1.000  
137  137  ?             ?       ?  ?           ?  ?        ?  40.020     ?     ?     ?     ?  ?           1.000  
#
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    1  HB2    1  0.74  1.67  
 2    2  HD2    1  0.74  1.67  
 3    2  HA     2  0.42  2.20  
 4    6  O      3  0.42  2.20  
 5    8  NE2    4  0.40  2.54  
 6   10  HB2    3  0.42  2.20  
 7   12  HG3    5  0.81  1.81  
 8   12  O      6  0.56  2.06  
 9   12  OE1    4  0.40  2.54  
10   16  HE21   7  0.80  1.47  
11   16  HA     7  0.80  1.47  
12   16  HA     8  0.48  2.23  
13   16  HG2    6  0.56  2.06  
14   16  NE2    8  0.48  2.23  
15   30  HB3    9  0.57  1.84  
16   31  HD3    9  0.57  1.84  
17   36  O     10  0.51  2.09  
18   40  HG3   10  0.51  2.09  
19   42  HD11  11  0.57  1.86  
20   52  O      2  0.42  2.20  
21   72  HB    12  0.41  2.03  
22   73  HA    12  0.41  2.03  
23   87  HD22  13  0.44  2.53  
24   93  HG3   11  0.57  1.86  
25   93  O     14  0.42  2.20  
26   96  CD1   13  0.44  2.53  
27   96  O     15  0.43  2.17  
28   97  O     16  0.49  2.12  
29   97  HG3   14  0.42  2.20  
30  100  HG13  15  0.43  2.17  
31  101  HG3   16  0.49  2.12  
32  125  O      5  0.81  1.81  
#
loop_
_pdbx_vrpt_model_instance_density.ordinal
_pdbx_vrpt_model_instance_density.instance_id
_pdbx_vrpt_model_instance_density.natoms_eds
_pdbx_vrpt_model_instance_density.RSRCC
_pdbx_vrpt_model_instance_density.RSR
_pdbx_vrpt_model_instance_density.RSRZ
  1    1   9  0.530  0.372   3.288  
  2    2   7  0.828  0.148   0.800  
  3    3   8  0.924  0.120   0.183  
  4    4   9  0.747  0.202   0.857  
  5    5   7  0.903  0.136   0.618  
  6    6   7  0.951  0.090  -0.303  
  7    7   8  0.827  0.153   0.544  
  8    8   9  0.678  0.277   2.306  
  9    9   8  0.951  0.088  -0.442  
 10   10  11  0.926  0.112   0.160  
 11   11   8  0.969  0.091  -0.445  
 12   12   9  0.903  0.112  -0.414  
 13   13   7  0.955  0.072  -0.656  
 14   14   8  0.923  0.134   0.488  
 15   15   4  0.855  0.135   0.588  
 16   16   9  0.772  0.293   2.554  
 17   17  10  0.812  0.173   1.111  
 18   18   7  0.925  0.109   0.069  
 19   19   8  0.941  0.113   0.018  
 20   20   7  0.977  0.147   0.862  
 21   21   8  0.967  0.193   1.808  
 22   22   7  0.967  0.237   2.862  
 23   23   8  0.964  0.174   0.879  
 24   24  11  0.954  0.177   1.668  
 25   25  14  0.910  0.110   0.258  
 26   26   5  0.948  0.095  -0.143  
 27   27   9  0.727  0.254   1.592  
 28   28  14  0.807  0.244   3.617  
 29   29   6  0.891  0.164   1.802  
 30   30   5  0.934  0.136   0.692  
 31   31   7  0.940  0.154   0.912  
 32   32   6  0.923  0.099   0.168  
 33   33  11  0.869  0.160   0.440  
 34   34   8  0.858  0.169       ?  
 35   35   8  0.938  0.132   0.457  
 36   36   5  0.910  0.097  -0.102  
 37   37   7  0.894  0.103  -0.043  
 38   38   8  0.935  0.127   0.342  
 39   39   8  0.912  0.214   2.277  
 40   40   9  0.725  0.186   0.631  
 41   41   9  0.917  0.119  -0.315  
 42   42   8  0.908  0.118   0.137  
 43   43   5  0.813  0.156   1.100  
 44   44   9  0.814  0.295   2.167  
 45   45   9  0.774  0.202   0.857  
 46   46  12  0.802  0.162   1.356  
 47   47   9  0.710  0.370   3.230  
 48   48   4  0.859  0.166   1.141  
 49   49   9  0.738  0.297   2.197  
 50   50   8  0.853  0.149   0.823  
 51   51   8  0.915  0.131   0.421  
 52   52   7  0.940  0.175   1.484  
 53   53   5  0.956  0.144   0.855  
 54   54   9  0.940  0.134  -0.176  
 55   55   8  0.968  0.147   0.779  
 56   56   8  0.935  0.147   0.448  
 57   57   7  0.884  0.125   0.373  
 58   58   8  0.905  0.155   0.576  
 59   59   9  0.748  0.243   1.436  
 60   60   8  0.970  0.072  -0.707  
 61   61   7  0.951  0.081  -0.455  
 62   62   9  0.919  0.111  -0.511  
 63   63   7  0.931  0.124   0.362  
 64   64   5  0.951  0.117   0.305  
 65   65   8  0.981  0.080       ?  
 66   66  11  0.955  0.131  -0.009  
 67   67  12  0.900  0.173   1.608  
 68   68  11  0.856  0.136   0.068  
 69   69   7  0.928  0.158   1.107  
 70   70   8  0.889  0.186       ?  
 71   71   6  0.801  0.164   0.984  
 72   72   8  0.879  0.120   0.183  
 73   73   7  0.931  0.113   0.144  
 74   74   7  0.947  0.160   1.067  
 75   75   7  0.963  0.228   2.662  
 76   76   8  0.959  0.190   1.781  
 77   77   8  0.938  0.141   0.644  
 78   78  11  0.961  0.169   1.483  
 79   79   9  0.924  0.111  -0.511  
 80   80   8  0.901  0.114  -0.078  
 81   81   4  0.935  0.088  -0.252  
 82   82   9  0.870  0.157   0.443  
 83   83   7  0.952  0.115   0.182  
 84   84   7  0.944  0.106  -0.049  
 85   85   9  0.917  0.119  -0.315  
 86   86   7  0.955  0.108  -0.004  
 87   87   8  0.950  0.145   0.734  
 88   88   7  0.973  0.076  -0.716  
 89   89   4  0.946  0.096  -0.109  
 90   90   5  0.931  0.105   0.061  
 91   91   9  0.917  0.163   0.536  
 92   92   7  0.952  0.148   0.800  
 93   93   9  0.945  0.115  -0.453  
 94   94  11  0.926  0.103  -0.443  
 95   95   8  0.944  0.082  -0.541  
 96   96  12  0.915  0.142   0.897  
 97   97   9  0.861  0.170   0.644  
 98   98   5  0.929  0.111   0.183  
 99   99   9  0.811  0.158   0.173  
100  100   8  0.743  0.198   1.963  
101  101   9  0.768  0.224   1.168  
102  102   9  0.779  0.237   1.323  
103  103  10  0.901  0.112   0.040  
104  104   8  0.731  0.203   2.031  
105  105   1  0.974  0.113       ?  
106  106   1  0.947  0.166       ?  
107  107   1  0.914  0.113       ?  
108  108   1  0.948  0.287       ?  
109  109   1  0.972  0.067       ?  
110  110   1  0.941  0.137       ?  
111  111   1  0.972  0.143       ?  
112  112   1  0.967  0.182       ?  
113  113   1  0.977  0.134       ?  
114  114   1  0.956  0.077       ?  
115  115   1  0.839  0.102       ?  
116  116   1  0.899  0.080       ?  
117  117   1  0.938  0.159       ?  
118  118   1  0.954  0.075       ?  
119  119   1  0.956  0.088       ?  
120  120   1  0.948  0.092       ?  
121  121   1  0.866  0.161       ?  
122  122   1  0.837  0.199       ?  
123  123   1  0.725  0.164       ?  
124  124   1  0.932  0.096       ?  
125  125   1  0.985  0.069       ?  
126  126   1  0.805  0.327       ?  
127  127   1  0.834  0.269       ?  
128  128   1  0.924  0.265       ?  
129  129   1  0.792  0.238       ?  
130  130   1  0.954  0.177       ?  
131  131   1  0.858  0.176       ?  
132  132   1  0.940  0.167       ?  
133  133   1  0.647  0.210       ?  
134  134   1  0.838  0.167       ?  
135  135   1  0.912  0.222       ?  
136  136   1  0.890  0.085       ?  
137  137   1  0.930  0.199       ?  
#
loop_
_pdbx_vrpt_software.ordinal
_pdbx_vrpt_software.name
_pdbx_vrpt_software.version
_pdbx_vrpt_software.success_y_or_n
1  molprobity   4.02b-467                                                             Y  
2  mogul        "1.8.5 (274361), CSD as541be (2020)"                                  Y  
3  eds          2.36                                                                  Y  
4  dcc          '"2.27  (2023-04-10)"'                                                Y  
5  xtriage      1.13                                                                  Y  
6  percentiles  "20191225.v01 (using entries in the PDB archive December 25th 2019)"  Y  
##
