data_3PJ6

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  3PJ6
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    3PJ6
_pdbx_vrpt_summary.PDB_deposition_date         2010-11-08
_pdbx_vrpt_summary.PDB_revision_number         3
_pdbx_vrpt_summary.PDB_revision_date           2023-09-06
_pdbx_vrpt_summary.report_creation_date        2023-08-29:17:51
_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  "HIV protease"  
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  2.25  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   5.11  141614     ?     ?  
 2  2  1   2.42    1487  2.26  2.26  
 3  1  2   2.60  138981     ?     ?  
 4  2  2   0.55    1449  2.26  2.26  
 5  1  3  25.39  138945     ?     ?  
 6  2  3  27.79    1450  2.26  2.26  
 7  1  4  15.51  127900     ?     ?  
 8  2  4  16.74    1356  2.26  2.26  
 9  1  5   5.15  130704     ?     ?  
10  2  5   3.07    1377  2.26  2.26  
#
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   0.95  
2  4  2  A  1  1  A   0.00  
3  5  3  A  1  1  A  26.74  
4  6  3  A  1  1  A  30.00  
5  7  4  A  1  1  A  15.51  
6  8  4  A  1  1  A  16.74  
#
_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      0.84
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.92
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   803
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1094
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  4.12
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       4.82
_pdbx_vrpt_summary_geometry.clashscore                     26.59
_pdbx_vrpt_summary_geometry.num_H_reduce                   828
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 803
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.92
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1094
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.84
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 82.275
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            43.987
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         18.836
_pdbx_vrpt_summary_diffraction.I_over_sigma              4.25(2.24A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        5347
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.373
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.402
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.452
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.288
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.895
_pdbx_vrpt_summary_diffraction.DCC_R                     0.24
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.30
_pdbx_vrpt_summary_diffraction.EDS_R                     0.24
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.25
_pdbx_vrpt_summary_diffraction.EDS_res_low               27.66
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[21.317,21.317,14.604,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.352
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 9.42% 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         96.34
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      240
_pdbx_vrpt_summary_diffraction.percent_free_reflections  4.49
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     7.07
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.25
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        20.00
_pdbx_vrpt_summary_diffraction.PDB_R                     0.25
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.30
#
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_bond_outliers
_pdbx_vrpt_model_instance.count_clashes
_pdbx_vrpt_model_instance.count_plane_outliers
  1  1  1  A   1  PRO  A    1  .  ?        ?     ?     ?  
  2  1  1  A   2  GLN  A    2  .  ?        ?     ?     ?  
  3  1  1  A   3  ILE  A    3  .  ?        ?     ?     ?  
  4  1  1  A   4  THR  A    4  .  ?        ?     ?     ?  
  5  1  1  A   5  LEU  A    5  .  ?        ?     ?     ?  
  6  1  1  A   6  TRP  A    6  .  ?        ?     ?     ?  
  7  1  1  A   7  GLN  A    7  .  ?        ?     ?     ?  
  8  1  1  A   8  ARG  A    8  .  ?        ?     ?     ?  
  9  1  1  A   9  PRO  A    9  .  ?        ?     ?     ?  
 10  1  1  A  10  VAL  A   10  .  ?        ?     ?     ?  
 11  1  1  A  11  VAL  A   11  .  ?        ?     ?     ?  
 12  1  1  A  12  THR  A   12  .  ?        ?     ?     ?  
 13  1  1  A  13  ILE  A   13  .  ?        ?     1     ?  
 14  1  1  A  14  LYS  A   14  .  ?        ?     ?     ?  
 15  1  1  A  15  ILE  A   15  .  ?        ?     1     ?  
 16  1  1  A  16  GLY  A   16  .  ?        ?     ?     ?  
 17  1  1  A  17  GLY  A   17  .  ?        ?     ?     ?  
 18  1  1  A  18  GLN  A   18  .  ?        ?     ?     ?  
 19  1  1  A  19  LEU  A   19  .  ?        ?     ?     ?  
 20  1  1  A  20  LYS  A   20  .  ?        ?     ?     ?  
 21  1  1  A  21  GLU  A   21  .  ?        ?     ?     ?  
 22  1  1  A  22  ALA  A   22  .  ?        ?     ?     ?  
 23  1  1  A  23  LEU  A   23  .  ?        ?     ?     ?  
 24  1  1  A  24  LEU  A   24  .  ?        ?     ?     ?  
 25  1  1  A  25  ASN  A   25  .  ?        ?     ?     ?  
 26  1  1  A  26  THR  A   26  .  ?        ?     ?     ?  
 27  1  1  A  27  GLY  A   27  .  ?        ?     ?     ?  
 28  1  1  A  28  ALA  A   28  .  ?        ?     ?     ?  
 29  1  1  A  29  ASP  A   29  .  ?        ?     ?     ?  
 30  1  1  A  30  ASP  A   30  .  ?        ?     ?     ?  
 31  1  1  A  31  THR  A   31  .  ?        ?     ?     ?  
 32  1  1  A  32  VAL  A   32  .  ?        ?     ?     ?  
 33  1  1  A  33  LEU  A   33  .  ?        ?     ?     ?  
 34  1  1  A  34  GLU  A   34  .  ?        ?    13     ?  
 35  1  1  A  35  GLU  A   35  .  ?        ?     1     ?  
 36  1  1  A  36  VAL  A   36  .  ?        ?     ?     ?  
 37  1  1  A  37  ASN  A   37  .  ?        ?     ?     ?  
 38  1  1  A  38  LEU  A   38  .  ?        ?     ?     ?  
 39  1  1  A  39  PRO  A   39  .  ?        ?     ?     ?  
 40  1  1  A  40  GLY  A   40  .  ?        ?     ?     ?  
 41  1  1  A  41  ARG  A   41  .  ?        ?     ?     ?  
 42  1  1  A  42  TRP  A   42  .  ?        ?     1     ?  
 43  1  1  A  43  LYS  A   43  .  ?        ?     ?     ?  
 44  1  1  A  44  PRO  A   44  .  ?        ?     ?     ?  
 45  1  1  A  45  LYS  A   45  .  ?        ?     ?     ?  
 46  1  1  A  46  LEU  A   46  .  ?        ?     ?     ?  
 47  1  1  A  47  ILE  A   47  .  ?        ?     ?     ?  
 48  1  1  A  48  GLY  A   48  .  ?        ?     ?     ?  
 49  1  1  A  49  GLY  A   49  .  ?        ?     ?     ?  
 50  1  1  A  50  ILE  A   50  .  ?        ?     ?     ?  
 51  1  1  A  51  GLY  A   51  .  ?        ?     ?     ?  
 52  1  1  A  52  GLY  A   52  .  ?        ?     ?     ?  
 53  1  1  A  53  PHE  A   53  .  ?        ?     ?     ?  
 54  1  1  A  54  VAL  A   54  .  ?        ?     ?     ?  
 55  1  1  A  55  LYS  A   55  .  ?        ?     ?     ?  
 56  1  1  A  56  VAL  A   56  .  ?        ?     1     ?  
 57  1  1  A  57  ARG  A   57  .  ?        ?     1     ?  
 58  1  1  A  58  GLN  A   58  .  ?        ?     ?     ?  
 59  1  1  A  59  TYR  A   59  .  ?        ?     ?     ?  
 60  1  1  A  60  ASP  A   60  .  ?        ?     ?     ?  
 61  1  1  A  61  GLN  A   61  .  ?        ?     ?     ?  
 62  1  1  A  62  VAL  A   62  .  ?        ?     ?     ?  
 63  1  1  A  63  PRO  A   63  .  ?        ?     ?     ?  
 64  1  1  A  64  ILE  A   64  .  ?        ?     1     ?  
 65  1  1  A  65  GLU  A   65  .  ?        ?     ?     ?  
 66  1  1  A  66  ILE  A   66  .  ?        ?     ?     ?  
 67  1  1  A  67  CYS  A   67  .  ?        1     ?     ?  
 68  1  1  A  68  GLY  A   68  .  ?        ?     ?     ?  
 69  1  1  A  69  HIS  A   69  .  ?        ?     ?     ?  
 70  1  1  A  70  LYS  A   70  .  ?        ?     ?     ?  
 71  1  1  A  71  VAL  A   71  .  ?        ?     ?     ?  
 72  1  1  A  72  ILE  A   72  .  ?        ?     ?     ?  
 73  1  1  A  73  GLY  A   73  .  ?        ?     ?     ?  
 74  1  1  A  74  THR  A   74  .  ?        ?     ?     ?  
 75  1  1  A  75  VAL  A   75  .  ?        ?     ?     ?  
 76  1  1  A  76  LEU  A   76  .  ?        ?     1     ?  
 77  1  1  A  77  VAL  A   77  .  ?        ?     ?     ?  
 78  1  1  A  78  GLY  A   78  .  ?        ?     ?     ?  
 79  1  1  A  79  PRO  A   79  A  ?        ?     ?     ?  
 80  1  1  A  79  PRO  A   79  B  ?        ?     ?     ?  
 81  1  1  A  80  THR  A   80  A  ?        ?     ?     ?  
 82  1  1  A  80  THR  A   80  B  ?        ?    34     1  
 83  1  1  A  81  PRO  A   81  A  ?        ?     ?     ?  
 84  1  1  A  81  PRO  A   81  B  ?        ?     7     ?  
 85  1  1  A  82  ALA  A   82  A  ?        ?     1     ?  
 86  1  1  A  82  ALA  A   82  B  ?        ?    21     ?  
 87  1  1  A  83  ASN  A   83  A  ?        ?     1     ?  
 88  1  1  A  83  ASN  A   83  B  ?        ?     ?     ?  
 89  1  1  A  84  VAL  A   84  .  ?        ?     ?     ?  
 90  1  1  A  85  ILE  A   85  .  ?        ?     1     ?  
 91  1  1  A  86  GLY  A   86  .  ?        ?     ?     ?  
 92  1  1  A  87  ARG  A   87  .  ?        ?     ?     ?  
 93  1  1  A  88  ASN  A   88  .  ?        ?     ?     ?  
 94  1  1  A  89  LEU  A   89  .  ?        ?     ?     ?  
 95  1  1  A  90  MET  A   90  .  ?        ?     ?     ?  
 96  1  1  A  91  THR  A   91  .  ?        ?     ?     ?  
 97  1  1  A  92  GLN  A   92  .  ?        ?     ?     ?  
 98  1  1  A  93  ILE  A   93  .  ?        ?     ?     ?  
 99  1  1  A  94  GLY  A   94  .  ?        ?     ?     ?  
100  1  1  A  95  CYS  A   95  .  ?        ?     ?     ?  
101  1  1  A  96  THR  A   96  .  ?        ?     ?     ?  
102  1  1  A  97  LEU  A   97  .  ?        ?     ?     ?  
103  1  1  A  98  ASN  A   98  .  ?        ?     ?     ?  
104  1  1  A  99  PHE  A   99  .  ?        ?     ?     ?  
105  1  2  B   .  HOH  A  100  .  ?        ?     ?     ?  
106  1  2  B   .  HOH  A  101  .  ?        ?     ?     ?  
107  1  2  B   .  HOH  A  102  .  ?        ?     ?     ?  
108  1  2  B   .  HOH  A  103  .  ?        ?     ?     ?  
109  1  2  B   .  HOH  A  104  .  ?        ?     ?     ?  
110  1  2  B   .  HOH  A  105  .  ?        ?     ?     ?  
111  1  2  B   .  HOH  A  106  .  ?        ?     ?     ?  
112  1  2  B   .  HOH  A  107  .  ?        ?     ?     ?  
113  1  2  B   .  HOH  A  108  .  ?        ?     ?     ?  
114  1  2  B   .  HOH  A  109  .  ?        ?     ?     ?  
#
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.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  Cg_endo       ?       ?  ?           ?     9  22.720     8  0.59    11  0.55  molprobity  1.000  
  2    2  OUTLIER  -108.9   136.4  Favored     1     8  22.450     9  0.65    12  0.95  molprobity  1.000  
  3    3  mt       -123.3   112.2  Favored     ?    11  15.230     8  0.68    11  0.82  molprobity  1.000  
  4    4  p         -79.5   163.5  Favored     ?     7  12.230     7  0.78    10  0.87  molprobity  1.000  
  5    5  mt       -112.9    24.7  Favored     ?    11   8.590     8  0.88    11  0.94  molprobity  1.000  
  6    6  m95       -68.1   -37.3  Favored     ?    10   9.760    16  0.74    23  0.50  molprobity  1.000  
  7    7  mm100    -109.2   171.9  Favored     ?     8  16.240     9  1.10    12  0.72  molprobity  1.000  
  8    8  mtt180    -58.8   135.9  Favored     ?    13  15.360    11  0.77    15  1.21  molprobity  1.000  
  9    9  Cg_endo   -82.4    69.2  Favored     ?     7  10.350     8  0.52    11  0.66  molprobity  1.000  
 10   10  t         -85.4   127.9  Favored     ?     9  11.430     7  0.87    10  0.63  molprobity  1.000  
 11   11  m        -129.9   161.9  Favored     ?     9  13.020     7  1.59    10  0.34  molprobity  1.000  
 12   12  m         -93.5   123.3  Favored     ?     7  16.810     7  0.65    10  0.97  molprobity  1.000  
 13   13  pt       -109.8   153.7  Favored     ?    11  17.810     8  0.64    11  0.49  molprobity  1.000  
 14   14  tttt     -119.2   121.6  Favored     ?    13  26.790     9  0.90    11  0.77  molprobity  1.000  
 15   15  tt       -146.2   127.2  Favored     ?    11  28.090     8  0.46    11  0.48  molprobity  1.000  
 16   16  ?          55.5    50.9  Favored     ?     3  32.770     4  0.71     5  0.74  molprobity  1.000  
 17   17  ?          57.9    12.0  Favored     ?     3  33.570     4  1.52     5  1.22  molprobity  1.000  
 18   18  mt-30    -116.0   135.2  Favored     ?     8  35.570     9  1.07    12  0.56  molprobity  1.000  
 19   19  mt        -82.5   133.7  Favored     ?    11  24.840     8  0.53    11  0.76  molprobity  1.000  
 20   20  mtpt     -139.3   164.2  Favored     ?    13  22.160     9  1.49    11  1.13  molprobity  1.000  
 21   21  mm-40    -108.7   148.6  Favored     ?     6  23.940     9  0.43    12  0.99  molprobity  1.000  
 22   22  ?        -159.3   151.7  Favored     ?     5  13.770     5  0.37     7  0.42  molprobity  1.000  
 23   23  tp        -96.0   128.3  Favored     ?    11  10.160     8  0.54    11  1.30  molprobity  1.000  
 24   24  mt        -71.5   101.8  Favored     ?    11   8.220     8  0.52    11  0.73  molprobity  1.000  
 25   25  t-20     -116.9    95.5  Favored     ?     6   9.500     8  0.50    11  0.80  molprobity  1.000  
 26   26  p         -66.6   -15.3  Favored     ?     7   6.990     7  0.94    10  0.84  molprobity  1.000  
 27   27  ?         -83.5    -1.6  Favored     ?     3   8.580     4  0.97     5  0.30  molprobity  1.000  
 28   28  ?        -104.4   126.5  Favored     ?     5   5.940     5  1.35     7  0.57  molprobity  1.000  
 29   29  m-20      -67.6   -37.6  Favored     ?     4   8.570     8  0.65    11  0.63  molprobity  1.000  
 30   30  m-20     -123.4   171.8  Favored     ?     4  14.200     8  0.55    11  0.68  molprobity  1.000  
 31   31  m        -107.4   115.7  Favored     ?     7  11.390     7  0.45    10  0.58  molprobity  1.000  
 32   32  t        -111.2   132.0  Favored     ?     9  12.630     7  1.04    10  0.67  molprobity  1.000  
 33   33  mt       -120.8   146.3  Favored     ?    11  16.990     8  0.50    11  1.18  molprobity  1.000  
 34   34  pt-20     -85.2   120.8  Favored     ?     6  20.500     9  0.98    12  0.68  molprobity  0.694  
 35   35  OUTLIER    44.0    96.5  OUTLIER     ?     6  26.600     9  2.00    12  0.74  molprobity  0.756  
 36   36  p        -154.3   136.3  Favored     ?     9  22.590     7  1.32    10  1.03  molprobity  1.000  
 37   37  OUTLIER   -90.3    71.3  Favored     1     6  19.220     8  0.62    11  0.50  molprobity  0.725  
 38   38  mt        -72.4   138.3  Favored     ?    11  16.150     8  0.83    12  1.03  molprobity  1.000  
 39   39  Cg_endo   -77.1   156.3  Favored     ?     7  15.380     8  0.45    11  0.72  molprobity  1.000  
 40   40  ?          98.5  -165.4  Favored     ?     3  15.180     4  0.86     5  0.46  molprobity  1.000  
 41   41  OUTLIER   -81.5   158.0  Favored     ?    13  25.460    11  0.79    14  1.16  molprobity  1.000  
 42   42  p-90     -151.5   158.0  Favored     ?    10  20.840    16  0.97    23  0.58  molprobity  1.000  
 43   43  pttt     -120.0   154.9  Favored     ?    13  18.610     9  0.87    12  0.80  molprobity  0.772  
 44   44  Cg_exo    -65.6   145.8  Favored     ?     7  18.100     8  0.54    11  0.82  molprobity  1.000  
 45   45  tptt     -139.3   131.9  Favored     ?    13  13.530     9  0.57    11  0.84  molprobity  1.000  
 46   46  mt        -89.8   137.6  Favored     ?    11  13.310     8  0.67    11  1.04  molprobity  1.000  
 47   47  pt       -133.2   168.7  Favored     ?    11  13.220     8  0.92    11  1.17  molprobity  1.000  
 48   48  ?          82.0  -131.6  Favored     ?     3  14.060     4  0.68     5  1.37  molprobity  1.000  
 49   49  ?         123.5   -42.1  Allowed     ?     3  15.770     4  0.64     5  0.32  molprobity  1.000  
 50   50  mt        -62.8   103.9  Allowed     ?    11  17.340     8  0.73    11  0.86  molprobity  1.000  
 51   51  ?          86.5     7.8  Favored     ?     3  13.250     4  0.49     5  1.00  molprobity  1.000  
 52   52  ?         121.9   163.6  Favored     ?     3  12.150     4  0.85     5  0.65  molprobity  1.000  
 53   53  m-85     -101.2   159.5  Favored     ?     9  11.670    12  0.83    16  0.58  molprobity  1.000  
 54   54  t        -113.2   132.6  Favored     ?     9  13.080     7  1.40    10  0.79  molprobity  1.000  
 55   55  ttmt      -88.9   122.3  Favored     ?    13  18.220     9  1.19    11  0.67  molprobity  1.000  
 56   56  m        -125.5   179.6  Favored     ?     9  10.970     7  0.95    10  0.96  molprobity  1.000  
 57   57  mtm-85   -110.7   129.1  Favored     ?    13  11.130    11  0.57    14  0.95  molprobity  1.000  
 58   58  tt0       -92.7   120.6  Favored     ?     8  12.300     9  0.78    12  0.44  molprobity  1.000  
 59   59  m-85     -117.7   125.5  Favored     ?     9   9.340    13  0.93    18  0.88  molprobity  1.000  
 60   60  m-20      -94.1   160.4  Favored     ?     4  10.800     8  1.14    11  1.08  molprobity  1.000  
 61   61  mp0        41.4    47.5  Favored     ?     8  18.250     9  0.67    12  0.60  molprobity  1.000  
 62   62  t         -81.4   133.4  Favored     ?     9  12.300     7  0.97    11  0.56  molprobity  1.000  
 63   63  Cg_endo   -76.5   125.1  Favored     ?     7  13.550     8  0.56    11  0.68  molprobity  1.000  
 64   64  tt       -139.1   151.8  Favored     ?    11  17.190     8  1.43    11  1.44  molprobity  1.000  
 65   65  tt0      -125.2   132.0  Favored     ?     6  27.360     9  0.53    12  0.96  molprobity  1.000  
 66   66  mt       -132.6   119.4  Favored     ?    11  24.400     8  0.81    11  1.07  molprobity  1.000  
 67   67  m          44.5    49.8  Favored     ?     5  27.660     6  2.99     8  1.74  molprobity  1.000  
 68   68  ?          62.9     7.3  Favored     ?     3  28.260     4  0.39     5  0.59  molprobity  1.000  
 69   69  m80       -89.9   118.6  Favored     ?     7  27.680    11  0.58    15  0.47  molprobity  1.000  
 70   70  mttt      -88.7   114.4  Favored     ?    13  26.080     9  1.18    11  0.41  molprobity  1.000  
 71   71  m        -126.0   177.0  Favored     ?     9  14.440     7  0.98    10  0.75  molprobity  1.000  
 72   72  mt       -132.2   126.3  Favored     ?    11  11.760     8  1.05    11  1.01  molprobity  1.000  
 73   73  ?        -169.6  -178.7  Favored     ?     3   9.500     4  0.96     5  1.25  molprobity  1.000  
 74   74  m         -82.2   121.6  Favored     ?     7   7.510     7  0.97    10  0.82  molprobity  1.000  
 75   75  t        -114.8   131.9  Favored     ?     9  11.660     7  1.24    10  0.80  molprobity  1.000  
 76   76  mt        -98.0   125.7  Favored     ?    11  12.120     8  0.48    11  0.72  molprobity  1.000  
 77   77  t        -117.4   126.3  Favored     ?     9  15.080     7  0.92    10  1.76  molprobity  1.000  
 78   78  ?         164.4   178.5  Favored     ?     3  19.710     4  1.53     6  1.12  molprobity  1.000  
 79   79  Cg_endo   -31.4   108.4  OUTLIER     ?     7  20.040     8  0.98    11  1.13  molprobity  1.000  
 80   80  Cg_endo   -31.4   108.4  OUTLIER     ?     7  20.040     8  0.98    11  1.13  molprobity  1.000  
 81   81  t        -130.5   -51.6  OUTLIER     ?     7  18.310     7  1.26    11  0.87  molprobity  1.000  
 82   82  t        -130.5   -51.6  OUTLIER     ?     7  18.310     7  1.26    11  0.87  molprobity  1.000  
 83   83  Cg_exo     42.2    23.9  OUTLIER     ?     7  19.800     8  0.54    11  0.49  molprobity  1.000  
 84   84  Cg_exo     42.2    23.9  OUTLIER     ?     7  19.800     8  0.54    11  0.49  molprobity  1.000  
 85   85  ?        -135.6   119.3  Favored     ?     5  18.640     5  0.79     7  0.50  molprobity  1.000  
 86   86  ?        -135.6   119.3  Favored     ?     5  18.640     5  0.79     7  0.50  molprobity  1.000  
 87   87  m-20      -88.7   122.4  Favored     ?     6  16.510     8  0.44    11  0.70  molprobity  1.000  
 88   88  m-20      -88.7   122.4  Favored     ?     6  16.510     8  0.44    11  0.70  molprobity  1.000  
 89   89  t        -129.7   121.5  Favored     ?     8  14.920     7  0.66    10  1.10  molprobity  1.000  
 90   90  mm        -88.0   116.8  Favored     ?    11   7.220     8  0.66    11  0.63  molprobity  0.735  
 91   91  ?         -94.6   177.3  Favored     ?     3   6.310     4  0.57     5  0.70  molprobity  1.000  
 92   92  mtm105    -59.5   -32.5  Favored     ?    13   4.550    11  1.01    14  0.51  molprobity  1.000  
 93   93  p-10      -50.2   -50.7  Favored     ?     6   6.120     8  0.67    11  0.83  molprobity  1.000  
 94   94  mt        -77.5   -32.2  Favored     ?    11   6.640     8  1.03    11  0.91  molprobity  1.000  
 95   95  mtm       -60.2   -34.5  Favored     ?     9   8.960     8  0.61    10  1.11  molprobity  1.000  
 96   96  p         -68.8   -32.5  Favored     ?     7  10.730     7  0.40    10  0.77  molprobity  1.000  
 97   97  mm-40     -66.6   -34.4  Favored     ?     8  13.950     9  0.62    12  0.83  molprobity  1.000  
 98   98  pt        -86.7     5.6  Favored     ?    11  13.760     8  0.62    11  1.00  molprobity  1.000  
 99   99  ?          58.1    41.9  Favored     ?     3  12.970     4  1.60     5  0.65  molprobity  1.000  
100  100  t         -86.9   122.0  Favored     ?     5  12.840     6  1.37     8  0.59  molprobity  1.000  
101  101  p        -115.5   161.3  Favored     ?     7   9.600     7  1.01    10  0.48  molprobity  1.000  
102  102  mt        -84.0   137.3  Favored     ?    11   9.510     8  0.91    11  0.60  molprobity  1.000  
103  103  m120     -138.1   129.6  Favored     ?     6  13.120     8  0.70    11  0.62  molprobity  1.000  
104  104  p90           ?       ?  ?           ?     9  17.220    11  0.94    13  0.89  molprobity  1.000  
105  105  ?             ?       ?  ?           ?     ?   2.000     ?     ?     ?     ?  ?           1.000  
106  106  ?             ?       ?  ?           ?     ?   8.990     ?     ?     ?     ?  ?           1.000  
107  107  ?             ?       ?  ?           ?     ?   8.840     ?     ?     ?     ?  ?           1.000  
108  108  ?             ?       ?  ?           ?     ?   8.910     ?     ?     ?     ?  ?           1.000  
109  109  ?             ?       ?  ?           ?     ?   7.970     ?     ?     ?     ?  ?           1.000  
110  110  ?             ?       ?  ?           ?     ?   8.520     ?     ?     ?     ?  ?           1.000  
111  111  ?             ?       ?  ?           ?     ?  10.400     ?     ?     ?     ?  ?           1.000  
112  112  ?             ?       ?  ?           ?     ?  10.110     ?     ?     ?     ?  ?           1.000  
113  113  ?             ?       ?  ?           ?     ?   8.340     ?     ?     ?     ?  ?           1.000  
114  114  ?             ?       ?  ?           ?     ?  11.900     ?     ?     ?     ?  ?           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  13  HG21   1  0.68  1.76  
 2  15  HD12   2  0.86  1.58  
 3  34  HB3    3  1.41  1.47  
 4  34  HB3    4  0.77  0.78  
 5  34  HB3    5  0.72  1.67  
 6  34  CB     6  1.24  1.65  
 7  34  CB     7  1.05  2.29  
 8  34  OE1    8  1.09  1.47  
 9  34  OE1    9  0.73  2.33  
10  34  CG    10  0.75  2.65  
11  34  CD    11  0.69  2.12  
12  34  HG2   12  0.64  1.79  
13  34  HG2   13  0.62  2.28  
14  34  CA    14  0.57  2.35  
15  34  C     15  0.48  2.33  
16  35  HG3   15  0.48  2.33  
17  42  CE2   16  0.40  2.57  
18  56  HG21  17  0.41  2.03  
19  57  HD2   16  0.40  2.57  
20  64  HD12   2  0.86  1.58  
21  76  HB3   17  0.41  2.03  
22  82  CG2    3  1.41  1.47  
23  82  CG2   18  1.23  1.49  
24  82  CG2   19  1.13  2.11  
25  82  CG2    7  1.05  2.29  
26  82  CG2   10  0.75  2.65  
27  82  CG2   13  0.62  2.28  
28  82  CG2   20  0.53  2.70  
29  82  CG2   21  0.51  2.88  
30  82  CG2   22  0.43  2.82  
31  82  CG2   23  0.42  2.64  
32  82  HG22   6  1.24  1.65  
33  82  HG22   4  0.77  0.78  
34  82  HG22  14  0.57  2.35  
35  82  CB    24  1.20  1.52  
36  82  CB    25  0.90  2.34  
37  82  CB    26  0.49  2.61  
38  82  HG23  27  1.12  1.62  
39  82  HG23  28  0.94  1.24  
40  82  HG23  29  0.73  2.03  
41  82  HG23   5  0.72  1.67  
42  82  HG23  30  0.66  2.26  
43  82  HG23  31  0.61  2.19  
44  82  OG1   32  1.07  1.55  
45  82  OG1   33  0.87  2.21  
46  82  OG1   34  0.78  2.31  
47  82  OG1   35  0.72  2.22  
48  82  HG1   36  0.76  1.46  
49  82  HG1   37  0.53  2.11  
50  82  HG1   38  0.43  2.29  
51  82  HG21  39  0.75  2.07  
52  82  HG21  40  0.65  1.97  
53  82  HG21  12  0.64  1.79  
54  82  C     41  0.43  2.22  
55  82  C     42  0.42  2.71  
56  84  HA     8  1.09  1.47  
57  84  HA    11  0.69  2.12  
58  84  N     29  0.73  2.03  
59  84  N     20  0.53  2.70  
60  84  CA     9  0.73  2.33  
61  84  CA    30  0.66  2.26  
62  84  C     31  0.61  2.19  
63  85  O     43  0.49  2.50  
64  86  H     18  1.23  1.49  
65  86  H     24  1.20  1.52  
66  86  H     28  0.94  1.24  
67  86  H     41  0.43  2.22  
68  86  N     19  1.13  2.11  
69  86  N     27  1.12  1.62  
70  86  N     25  0.90  2.34  
71  86  N     35  0.72  2.22  
72  86  N     42  0.42  2.71  
73  86  HB3   32  1.07  1.55  
74  86  HB3   36  0.76  1.46  
75  86  CB    33  0.87  2.21  
76  86  CB    37  0.53  2.11  
77  86  CA    34  0.78  2.31  
78  86  CA    21  0.51  2.88  
79  86  CA    38  0.43  2.29  
80  86  C     39  0.75  2.07  
81  86  C     22  0.43  2.82  
82  86  O     40  0.65  1.97  
83  86  O     26  0.49  2.61  
84  86  O     23  0.42  2.64  
85  87  C     43  0.49  2.50  
86  90  HD11   1  0.68  1.76  
#
_pdbx_vrpt_instance_intra_plane_outliers.ordinal      1
_pdbx_vrpt_instance_intra_plane_outliers.instance_id  82
_pdbx_vrpt_instance_intra_plane_outliers.type         peptide
_pdbx_vrpt_instance_intra_plane_outliers.omega        -130.53
#
_pdbx_vrpt_instance_intra_bond_outliers.ordinal      1
_pdbx_vrpt_instance_intra_bond_outliers.instance_id  67
_pdbx_vrpt_instance_intra_bond_outliers.atom_1       CB
_pdbx_vrpt_instance_intra_bond_outliers.atom_2       SG
_pdbx_vrpt_instance_intra_bond_outliers.obs          1.698
_pdbx_vrpt_instance_intra_bond_outliers.mean         1.818
_pdbx_vrpt_instance_intra_bond_outliers.stdev        0.017
_pdbx_vrpt_instance_intra_bond_outliers.Z            -7.08
#
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   7  0.922  0.128  -0.044  
  2    2   9  0.924  0.149  -0.118  
  3    3   8  0.935  0.147   0.032  
  4    4   7  0.969  0.108  -0.457  
  5    5   8  0.959  0.131  -0.274  
  6    6  14  0.969  0.095  -0.698  
  7    7   9  0.936  0.122  -0.509  
  8    8  11  0.889  0.179   0.236  
  9    9   7  0.969  0.111  -0.334  
 10   10   7  0.974  0.088  -0.974  
 11   11   7  0.943  0.109  -0.579  
 12   12   7  0.954  0.111  -0.404  
 13   13   8  0.950  0.109  -0.677  
 14   14   9  0.909  0.148  -0.387  
 15   15   8  0.916  0.142  -0.062  
 16   16   4  0.792  0.263   2.166  
 17   17   4  0.812  0.214   1.375  
 18   18   9  0.834  0.319   2.338  
 19   19   8  0.911  0.186   0.738  
 20   20   9  0.911  0.157  -0.267  
 21   21   9  0.924  0.193   0.303  
 22   22   5  0.966  0.081  -0.881  
 23   23   8  0.973  0.098  -0.882  
 24   24   8  0.968  0.144  -0.035  
 25   25   8  0.971  0.129  -0.211  
 26   26   7  0.953  0.134   0.000  
 27   27   4  0.922  0.129   0.002  
 28   28   5  0.902  0.141   0.187  
 29   29   8  0.951  0.105  -0.609  
 30   30   8  0.943  0.113  -0.490  
 31   31   7  0.961  0.129  -0.088  
 32   32   7  0.969  0.096  -0.823  
 33   33   8  0.958  0.127  -0.348  
 34   34   9  0.738  0.223   0.700  
 35   35   9  0.791  0.396   2.988  
 36   36   7  0.806  0.155   0.286  
 37   37   8  0.859  0.166   0.360  
 38   38   8  0.842  0.140  -0.109  
 39   39   7  0.969  0.091  -0.675  
 40   40   4  0.975  0.067  -1.000  
 41   41  11  0.901  0.200   0.537  
 42   42  14  0.918  0.144   0.308  
 43   43   9  0.910  0.198   0.280  
 44   44   7  0.939  0.185   0.927  
 45   45   9  0.954  0.146  -0.414  
 46   46   8  0.950  0.119  -0.495  
 47   47   8  0.950  0.109  -0.677  
 48   48   4  0.976  0.091  -0.612  
 49   49   4  0.945  0.124  -0.079  
 50   50   8  0.943  0.120  -0.472  
 51   51   4  0.978  0.102  -0.435  
 52   52   4  0.968  0.085  -0.709  
 53   53  11  0.943  0.110  -0.496  
 54   54   7  0.952  0.101  -0.729  
 55   55   9  0.928  0.157  -0.267  
 56   56   7  0.935  0.097  -0.805  
 57   57  11  0.964  0.112  -0.727  
 58   58   9  0.959  0.110  -0.682  
 59   59  12  0.960  0.074  -1.152  
 60   60   8  0.957  0.097  -0.728  
 61   61   9  0.937  0.113  -0.639  
 62   62   7  0.938  0.118  -0.410  
 63   63   7  0.963  0.104  -0.453  
 64   64   8  0.932  0.159   0.256  
 65   65   9  0.903  0.160  -0.134  
 66   66   8  0.934  0.112  -0.621  
 67   67   6  0.944  0.101  -0.372  
 68   68   4  0.933  0.173   0.712  
 69   69  10  0.904  0.138   0.011  
 70   70   9  0.922  0.159  -0.240  
 71   71   7  0.962  0.142   0.041  
 72   72   8  0.958  0.145  -0.006  
 73   73   4  0.968  0.083  -0.742  
 74   74   7  0.980  0.089  -0.791  
 75   75   7  0.947  0.115  -0.466  
 76   76   8  0.907  0.138  -0.145  
 77   77   7  0.889  0.137  -0.053  
 78   78   4  0.828  0.165   0.583  
 79   79  14  0.876  0.220   1.523  
 80   80  14  0.876  0.220   1.523  
 81   81  14  0.569  0.367   4.095  
 82   82  14  0.569  0.367   4.095  
 83   83  14  0.387  0.430   5.101  
 84   84  14  0.387  0.430   5.101  
 85   85  10  0.762  0.267   2.429  
 86   86  10  0.762  0.267   2.429  
 87   87  16  0.937  0.160   0.267  
 88   88  16  0.937  0.160   0.267  
 89   89   7  0.952  0.106  -0.635  
 90   90   8  0.875  0.278   2.476  
 91   91   4  0.981  0.138   0.147  
 92   92  11  0.963  0.122  -0.583  
 93   93   8  0.976  0.114  -0.443  
 94   94   8  0.952  0.151   0.094  
 95   95   8  0.980  0.137   0.028  
 96   96   7  0.966  0.122  -0.211  
 97   97   9  0.933  0.131  -0.379  
 98   98   8  0.955  0.102  -0.808  
 99   99   4  0.946  0.119  -0.160  
100  100   6  0.964  0.114  -0.096  
101  101   7  0.955  0.116  -0.316  
102  102   8  0.947  0.115  -0.569  
103  103   8  0.960  0.099  -0.674  
104  104  11  0.939  0.141   0.089  
105  105   1  0.989  0.144       ?  
106  106   1  0.871  0.175       ?  
107  107   1  0.965  0.166       ?  
108  108   1  0.989  0.136       ?  
109  109   1  0.957  0.150       ?  
110  110   1  0.974  0.248       ?  
111  111   1  0.932  0.190       ?  
112  112   1  0.986  0.118       ?  
113  113   1  0.943  0.188       ?  
114  114   1  0.989  0.126       ?  
#
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  eds          2.35                                                                  Y  
3  dcc          '"2.27  (2023-04-10)"'                                                Y  
4  xtriage      1.13                                                                  Y  
5  percentiles  "20191225.v01 (using entries in the PDB archive December 25th 2019)"  Y  
##
