data_3VU5

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  3VU5
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    3VU5
_pdbx_vrpt_summary.PDB_deposition_date         2012-06-19
_pdbx_vrpt_summary.PDB_revision_number         3
_pdbx_vrpt_summary.PDB_revision_date           2023-11-08
_pdbx_vrpt_summary.report_creation_date        2023-11-02:19:46
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,xtriage,eds,mogul,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      "Transmembrane protein gp41"  
2  polymer      SC22  
3  non-polymer  "SULFATE ION"  
4  non-polymer  "AMMONIUM ION"  
5  water        water  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
D  4  
E  5  
F  5  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all    x-ray  
2  2.087  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   51.28  141614     ?     ?  
 2  2  1   50.39    6738  2.06  2.10  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    6663  2.06  2.10  
 5  1  3   58.54  138945     ?     ?  
 6  2  3   63.01    6664  2.06  2.10  
 7  1  4   69.81  127900     ?     ?  
 8  2  4   73.11    6057  2.06  2.10  
 9  1  5   57.97  130704     ?     ?  
10  2  5   66.01    6189  2.06  2.10  
#
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   40.74  
 4  6  3  A  1  1  A   42.63  
 5  7  4  A  1  1  A   55.52  
 6  8  4  A  1  1  A   60.29  
 7  3  2  B  1  2  B  100.00  
 8  4  2  B  1  2  B  100.00  
 9  5  3  B  1  2  B  100.00  
10  6  3  B  1  2  B  100.00  
11  7  4  B  1  2  B  100.00  
12  8  4  B  1  2  B  100.00  
#
loop_
_pdbx_vrpt_summary_entity_geometry.ordinal
_pdbx_vrpt_summary_entity_geometry.PDB_model_num
_pdbx_vrpt_summary_entity_geometry.entity_id
_pdbx_vrpt_summary_entity_geometry.label_asym_id
_pdbx_vrpt_summary_entity_geometry.auth_asym_id
_pdbx_vrpt_summary_entity_geometry.angles_RMSZ
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ
1  1  1  A  A  1.13  0.82  319  430  
2  1  2  B  B  0.55  0.57  206  274  
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       1.82
_pdbx_vrpt_summary_geometry.clashscore                     5.62
_pdbx_vrpt_summary_geometry.num_H_reduce                   541
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 525
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.73
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                704
_pdbx_vrpt_summary_geometry.angles_RMSZ                    0.95
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 78.469
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            49.139
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         32.102
_pdbx_vrpt_summary_diffraction.I_over_sigma              1.90(2.08A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        7093
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.229
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.377
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.482
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.316
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.932
_pdbx_vrpt_summary_diffraction.DCC_R                     0.23
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.23
_pdbx_vrpt_summary_diffraction.EDS_R                     0.23
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.09
_pdbx_vrpt_summary_diffraction.EDS_res_low               45.80
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[38.121,38.121,22.363,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.479
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 15.73% 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         96.81
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      355
_pdbx_vrpt_summary_diffraction.percent_free_reflections  5.00
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     1.67
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.09
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        45.80
_pdbx_vrpt_summary_diffraction.PDB_R                     0.23
_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_angle_outliers
_pdbx_vrpt_model_instance.count_clashes
  1  1  1  A   1  ASN  A  553  .  ?        ?     ?  
  2  1  1  A   2  ASN  A  554  .  ?        ?     ?  
  3  1  1  A   3  LEU  A  555  .  ?        ?     ?  
  4  1  1  A   4  LEU  A  556  .  ?        ?     ?  
  5  1  1  A   5  ARG  A  557  .  ?        ?     ?  
  6  1  1  A   6  ALA  A  558  .  ?        ?     ?  
  7  1  1  A   7  ILE  A  559  .  ?        ?     ?  
  8  1  1  A   8  GLU  A  560  .  ?        ?     ?  
  9  1  1  A   9  ALA  A  561  .  ?        ?     ?  
 10  1  1  A  10  GLN  A  562  .  ?        ?     ?  
 11  1  1  A  11  GLN  A  563  .  ?        ?     ?  
 12  1  1  A  12  HIS  A  564  .  ?        ?     ?  
 13  1  1  A  13  LEU  A  565  .  ?        ?     ?  
 14  1  1  A  14  LEU  A  566  .  ?        ?     ?  
 15  1  1  A  15  GLN  A  567  .  ?        ?     ?  
 16  1  1  A  16  LEU  A  568  .  ?        ?     ?  
 17  1  1  A  17  THR  A  569  .  ?        ?     ?  
 18  1  1  A  18  VAL  A  570  .  ?        ?     ?  
 19  1  1  A  19  TRP  A  571  .  ?        ?     ?  
 20  1  1  A  20  GLY  A  572  .  ?        ?     ?  
 21  1  1  A  21  ILE  A  573  .  ?        ?     ?  
 22  1  1  A  22  LYS  A  574  .  ?        ?     ?  
 23  1  1  A  23  GLN  A  575  .  ?        ?     ?  
 24  1  1  A  24  LEU  A  576  .  ?        ?     ?  
 25  1  1  A  25  GLN  A  577  .  ?        ?     ?  
 26  1  1  A  26  ALA  A  578  .  ?        ?     ?  
 27  1  1  A  27  ARG  A  579  .  ?        2     ?  
 28  1  1  A  28  ILE  A  580  .  ?        ?     ?  
 29  1  1  A  29  LEU  A  581  .  ?        ?     ?  
 30  1  1  A  30  ALA  A  582  .  ?        ?     ?  
 31  1  1  A  31  VAL  A  583  .  ?        ?     ?  
 32  1  1  A  32  GLU  A  584  .  ?        ?     ?  
 33  1  1  A  33  ARG  A  585  .  ?        ?     ?  
 34  1  1  A  34  TYR  A  586  .  ?        ?     ?  
 35  1  1  A  35  LEU  A  587  .  ?        ?     2  
 36  1  1  A  36  LYS  A  588  .  ?        ?     ?  
 37  1  1  A  37  ASP  A  589  .  ?        ?     ?  
 38  1  1  A  38  GLN  A  590  .  ?        ?     ?  
 39  1  1  A  39  NH2  A  591  .  ?        ?     ?  
 40  1  2  B   1  ACE  B  627  .  ?        ?     ?  
 41  1  2  B   2  TRP  B  628  .  ?        ?     ?  
 42  1  2  B   3  GLU  B  629  .  ?        ?     ?  
 43  1  2  B   4  GLU  B  630  .  ?        ?     ?  
 44  1  2  B   5  TRP  B  631  .  ?        ?     ?  
 45  1  2  B   6  ASP  B  632  .  ?        ?     ?  
 46  1  2  B   7  LYS  B  633  .  ?        ?     1  
 47  1  2  B   8  LYS  B  634  .  ?        ?     ?  
 48  1  2  B   9  ILE  B  635  .  ?        ?     ?  
 49  1  2  B  10  GLU  B  636  .  ?        ?     2  
 50  1  2  B  11  GLU  B  637  .  ?        ?     ?  
 51  1  2  B  12  TYR  B  638  .  ?        ?     ?  
 52  1  2  B  13  THR  B  639  .  ?        ?     ?  
 53  1  2  B  14  LYS  B  640  .  ?        ?     1  
 54  1  2  B  15  LYS  B  641  .  ?        ?     ?  
 55  1  2  B  16  ILE  B  642  .  ?        ?     ?  
 56  1  2  B  17  GLU  B  643  .  ?        ?     1  
 57  1  2  B  18  GLU  B  644  .  ?        ?     1  
 58  1  2  B  19  LEU  B  645  .  ?        ?     1  
 59  1  2  B  20  ILE  B  646  .  ?        ?     ?  
 60  1  2  B  21  LYS  B  647  .  ?        ?     ?  
 61  1  2  B  22  LYS  B  648  .  ?        ?     ?  
 62  1  2  B  23  SER  B  649  .  ?        ?     ?  
 63  1  3  C   .  SO4  A  601  .  ?        ?     1  
 64  1  4  D   .  NH4  A  602  .  ?        ?     1  
 65  1  5  E   .  HOH  A  701  .  ?        ?     ?  
 66  1  5  E   .  HOH  A  702  .  ?        ?     ?  
 67  1  5  E   .  HOH  A  703  .  ?        ?     ?  
 68  1  5  E   .  HOH  A  704  .  ?        ?     ?  
 69  1  5  E   .  HOH  A  705  .  ?        ?     ?  
 70  1  5  E   .  HOH  A  706  .  ?        ?     ?  
 71  1  5  E   .  HOH  A  707  .  ?        ?     ?  
 72  1  5  E   .  HOH  A  708  .  ?        ?     ?  
 73  1  5  E   .  HOH  A  709  .  ?        ?     ?  
 74  1  5  E   .  HOH  A  710  .  ?        ?     ?  
 75  1  5  E   .  HOH  A  711  .  ?        ?     ?  
 76  1  5  E   .  HOH  A  712  .  ?        ?     ?  
 77  1  5  E   .  HOH  A  713  .  ?        ?     ?  
 78  1  5  E   .  HOH  A  714  .  ?        ?     ?  
 79  1  5  E   .  HOH  A  715  .  ?        ?     ?  
 80  1  5  E   .  HOH  A  716  .  ?        ?     ?  
 81  1  5  E   .  HOH  A  717  .  ?        ?     ?  
 82  1  5  E   .  HOH  A  718  .  ?        ?     ?  
 83  1  5  E   .  HOH  A  719  .  ?        ?     ?  
 84  1  5  E   .  HOH  A  720  .  ?        ?     ?  
 85  1  5  E   .  HOH  A  721  .  ?        ?     ?  
 86  1  5  E   .  HOH  A  722  .  ?        ?     ?  
 87  1  5  E   .  HOH  A  723  .  ?        ?     ?  
 88  1  5  E   .  HOH  A  724  .  ?        ?     ?  
 89  1  5  E   .  HOH  A  725  .  ?        ?     ?  
 90  1  5  E   .  HOH  A  726  .  ?        ?     ?  
 91  1  5  E   .  HOH  A  727  .  ?        ?     ?  
 92  1  5  E   .  HOH  A  728  .  ?        ?     ?  
 93  1  5  E   .  HOH  A  729  .  ?        ?     ?  
 94  1  5  E   .  HOH  A  730  .  ?        ?     ?  
 95  1  5  E   .  HOH  A  731  .  ?        ?     ?  
 96  1  5  E   .  HOH  A  732  .  ?        ?     ?  
 97  1  5  F   .  HOH  B  701  .  ?        ?     ?  
 98  1  5  F   .  HOH  B  702  .  ?        ?     ?  
 99  1  5  F   .  HOH  B  703  .  ?        ?     ?  
100  1  5  F   .  HOH  B  704  .  ?        ?     ?  
101  1  5  F   .  HOH  B  705  .  ?        ?     ?  
102  1  5  F   .  HOH  B  706  .  ?        ?     1  
103  1  5  F   .  HOH  B  707  .  ?        ?     ?  
104  1  5  F   .  HOH  B  708  .  ?        ?     ?  
105  1  5  F   .  HOH  B  709  .  ?        ?     ?  
106  1  5  F   .  HOH  B  710  .  ?        ?     ?  
107  1  5  F   .  HOH  B  711  .  ?        ?     ?  
108  1  5  F   .  HOH  B  712  .  ?        ?     ?  
#
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.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  t30          ?      ?  ?           5  59.240     8  0.42    11  0.45  molprobity  1.000  
  2    2  m-20     -68.4  -24.8  Favored     6  49.050     8  0.63    11  0.55  molprobity  1.000  
  3    3  tp       -70.1  -41.6  Favored    11  48.690     8  0.48    11  0.56  molprobity  1.000  
  4    4  tp       -66.8  -42.0  Favored    11  40.210     8  0.44    11  0.57  molprobity  1.000  
  5    5  mtt85    -61.6  -36.8  Favored    13  54.010    11  0.64    14  0.87  molprobity  1.000  
  6    6  ?        -57.8  -50.5  Favored     5  33.930     5  0.60     7  0.77  molprobity  1.000  
  7    7  mt       -63.7  -37.9  Favored    11  36.550     8  0.44    11  0.79  molprobity  1.000  
  8    8  mt-10    -63.9  -39.2  Favored     6  36.250     9  0.87    12  0.49  molprobity  1.000  
  9    9  ?        -71.8  -39.4  Favored     5  32.170     5  0.37     7  0.52  molprobity  1.000  
 10   10  mt-30    -59.7  -39.2  Favored     8  35.980     9  0.78    12  0.33  molprobity  1.000  
 11   11  tp60     -63.9  -39.9  Favored     8  33.170     9  0.76    12  0.58  molprobity  1.000  
 12   12  m-70     -62.1  -40.1  Favored     7  40.940    11  0.43    15  0.45  molprobity  1.000  
 13   13  tp       -60.4  -46.7  Favored    11  37.010     8  0.47    11  0.89  molprobity  1.000  
 14   14  mt       -59.0  -42.7  Favored    11  33.220     8  0.69    11  0.54  molprobity  1.000  
 15   15  mm-40    -64.5  -32.8  Favored     8  39.760     9  0.91    12  0.58  molprobity  1.000  
 16   16  mt       -65.0  -37.1  Favored    11  30.580     8  0.53    11  0.62  molprobity  1.000  
 17   17  p        -70.7  -38.4  Favored     7  25.480     7  0.66    10  1.16  molprobity  1.000  
 18   18  t        -57.6  -49.2  Favored     9  26.780     7  0.81    10  0.73  molprobity  1.000  
 19   19  t90      -52.4  -43.8  Favored    10  28.700    16  1.04    23  0.34  molprobity  1.000  
 20   20  ?        -66.6  -49.6  Favored     3  24.260     4  0.72     5  0.61  molprobity  1.000  
 21   21  mt       -60.1  -43.0  Favored    11  23.420     8  0.53    11  0.56  molprobity  1.000  
 22   22  mttt     -65.0  -36.8  Favored    13  31.330     9  0.74    11  0.34  molprobity  1.000  
 23   23  mm-40    -62.9  -46.1  Favored     8  27.950     9  0.57    12  0.68  molprobity  1.000  
 24   24  mt       -63.6  -44.0  Favored    11  23.480     8  1.13    11  0.57  molprobity  1.000  
 25   25  OUTLIER  -62.1  -40.8  Favored     8  33.050     9  0.71    12  1.41  molprobity  1.000  
 26   26  ?        -64.3  -40.1  Favored     5  22.090     5  1.99     7  0.61  molprobity  1.000  
 27   27  mtm180   -71.7  -40.1  Favored    13  26.110    11  1.28    14  4.89  molprobity  1.000  
 28   28  tp       -65.4  -40.7  Favored    11  25.900     8  0.73    11  1.11  molprobity  1.000  
 29   29  tp       -63.0  -40.7  Favored    11  21.140     8  1.05    11  0.82  molprobity  1.000  
 30   30  ?        -60.7  -42.2  Favored     5  20.050     5  0.86     7  0.54  molprobity  1.000  
 31   31  t        -64.9  -45.2  Favored     9  20.420     7  1.05    10  0.49  molprobity  1.000  
 32   32  mt-10    -58.6  -42.0  Favored     6  22.130     9  1.16    12  0.72  molprobity  1.000  
 33   33  mtt180   -68.3  -41.9  Favored    13  21.110    11  0.69    14  0.59  molprobity  1.000  
 34   34  t80      -56.2  -45.5  Favored     9  28.470    13  1.11    18  0.69  molprobity  1.000  
 35   35  mt       -66.6  -40.6  Favored    11  22.160     8  0.64    11  1.05  molprobity  1.000  
 36   36  tttt     -62.5  -43.9  Favored    13  39.020     9  0.59    11  0.36  molprobity  1.000  
 37   37  m-20     -69.3  -25.3  Favored     4  28.990     8  0.70    11  0.67  molprobity  1.000  
 38   38  mt-30    -68.5  -35.6  Favored     8  44.040     8  0.87     9  1.56  molprobity  1.000  
 39   39  ?            ?      ?  ?           ?  41.350     ?     ?     ?     ?  ?           1.000  
 40   40  ?            ?      ?  ?           3  42.170     1  0.15     2  0.80  molprobity  1.000  
 41   41  m95      -80.1  -19.9  Favored    10  35.960    16  0.58    23  0.41  molprobity  1.000  
 42   42  tt0      -78.0  -39.9  Favored     6  58.460     9  0.66    12  0.66  molprobity  1.000  
 43   43  tp10     -63.3  -39.5  Favored     6  56.590     9  0.60    12  0.62  molprobity  1.000  
 44   44  t90      -61.6  -54.0  Favored    10  31.660    16  0.53    23  0.49  molprobity  1.000  
 45   45  m-20     -47.0  -39.2  Favored     4  43.640     8  0.65    11  0.49  molprobity  1.000  
 46   46  mttt     -79.2  -38.6  Favored    13  55.270     9  0.50    11  0.47  molprobity  1.000  
 47   47  mttp     -63.1  -39.3  Favored    13  50.840     9  0.70    11  0.47  molprobity  1.000  
 48   48  mm       -59.6  -45.2  Favored    11  35.900     8  0.72    11  0.62  molprobity  1.000  
 49   49  pt-20    -68.7  -40.5  Favored     6  55.460     9  0.66    12  0.48  molprobity  1.000  
 50   50  mt-10    -62.3  -48.9  Favored     6  55.320     9  0.41    12  0.97  molprobity  1.000  
 51   51  m-85     -73.8  -27.6  Favored     9  40.760    13  0.45    18  0.51  molprobity  1.000  
 52   52  m        -67.8  -41.7  Favored     7  37.370     7  0.74    10  0.60  molprobity  1.000  
 53   53  mtmm     -69.8  -42.8  Favored    13  58.440     9  0.46    11  0.39  molprobity  1.000  
 54   54  ttmt     -58.3  -43.0  Favored    13  55.410     9  0.30    11  0.36  molprobity  1.000  
 55   55  mt       -62.9  -42.7  Favored    11  39.770     8  0.45    11  0.89  molprobity  1.000  
 56   56  mm-40    -68.8  -25.8  Favored     6  51.600     9  0.89    12  0.42  molprobity  1.000  
 57   57  pt-20    -82.0  -33.9  Favored     6  59.710     9  0.34    12  0.54  molprobity  1.000  
 58   58  mt       -69.1  -44.6  Favored    11  41.190     8  0.51    11  0.53  molprobity  1.000  
 59   59  mt       -56.4  -40.2  Favored    11  43.730     8  0.76    11  0.41  molprobity  1.000  
 60   60  tttp     -63.5  -42.1  Favored    13  66.080     9  0.57    11  0.47  molprobity  1.000  
 61   61  mttp     -69.0  -45.1  Favored    13  51.650     9  0.34    11  0.49  molprobity  1.000  
 62   62  m            ?      ?  ?           5  52.820     5  0.33     5  0.68  molprobity  1.000  
 63   63  ?            ?      ?  ?           ?  38.630     4  0.18     6  0.18  mogul       0.440  
 64   64  ?            ?      ?  ?           ?  52.770     ?     ?     ?     ?  ?           1.000  
 65   65  ?            ?      ?  ?           ?  22.760     ?     ?     ?     ?  ?           1.000  
 66   66  ?            ?      ?  ?           ?  28.880     ?     ?     ?     ?  ?           1.000  
 67   67  ?            ?      ?  ?           ?  19.760     ?     ?     ?     ?  ?           1.000  
 68   68  ?            ?      ?  ?           ?  27.210     ?     ?     ?     ?  ?           1.000  
 69   69  ?            ?      ?  ?           ?  27.160     ?     ?     ?     ?  ?           1.000  
 70   70  ?            ?      ?  ?           ?  22.950     ?     ?     ?     ?  ?           1.000  
 71   71  ?            ?      ?  ?           ?  23.560     ?     ?     ?     ?  ?           1.000  
 72   72  ?            ?      ?  ?           ?  26.840     ?     ?     ?     ?  ?           1.000  
 73   73  ?            ?      ?  ?           ?  27.200     ?     ?     ?     ?  ?           1.000  
 74   74  ?            ?      ?  ?           ?  24.450     ?     ?     ?     ?  ?           1.000  
 75   75  ?            ?      ?  ?           ?  29.970     ?     ?     ?     ?  ?           0.330  
 76   76  ?            ?      ?  ?           ?  35.620     ?     ?     ?     ?  ?           1.000  
 77   77  ?            ?      ?  ?           ?  45.930     ?     ?     ?     ?  ?           0.330  
 78   78  ?            ?      ?  ?           ?  22.710     ?     ?     ?     ?  ?           0.330  
 79   79  ?            ?      ?  ?           ?  42.070     ?     ?     ?     ?  ?           1.000  
 80   80  ?            ?      ?  ?           ?  37.520     ?     ?     ?     ?  ?           1.000  
 81   81  ?            ?      ?  ?           ?  42.430     ?     ?     ?     ?  ?           1.000  
 82   82  ?            ?      ?  ?           ?  45.070     ?     ?     ?     ?  ?           1.000  
 83   83  ?            ?      ?  ?           ?  43.540     ?     ?     ?     ?  ?           1.000  
 84   84  ?            ?      ?  ?           ?  36.660     ?     ?     ?     ?  ?           1.000  
 85   85  ?            ?      ?  ?           ?  43.650     ?     ?     ?     ?  ?           1.000  
 86   86  ?            ?      ?  ?           ?  48.400     ?     ?     ?     ?  ?           1.000  
 87   87  ?            ?      ?  ?           ?  28.790     ?     ?     ?     ?  ?           1.000  
 88   88  ?            ?      ?  ?           ?  34.810     ?     ?     ?     ?  ?           1.000  
 89   89  ?            ?      ?  ?           ?  38.240     ?     ?     ?     ?  ?           1.000  
 90   90  ?            ?      ?  ?           ?  51.380     ?     ?     ?     ?  ?           1.000  
 91   91  ?            ?      ?  ?           ?  44.080     ?     ?     ?     ?  ?           1.000  
 92   92  ?            ?      ?  ?           ?  46.990     ?     ?     ?     ?  ?           1.000  
 93   93  ?            ?      ?  ?           ?  38.270     ?     ?     ?     ?  ?           1.000  
 94   94  ?            ?      ?  ?           ?  39.870     ?     ?     ?     ?  ?           1.000  
 95   95  ?            ?      ?  ?           ?  50.190     ?     ?     ?     ?  ?           1.000  
 96   96  ?            ?      ?  ?           ?  57.230     ?     ?     ?     ?  ?           1.000  
 97   97  ?            ?      ?  ?           ?  49.760     ?     ?     ?     ?  ?           1.000  
 98   98  ?            ?      ?  ?           ?  45.600     ?     ?     ?     ?  ?           1.000  
 99   99  ?            ?      ?  ?           ?  49.810     ?     ?     ?     ?  ?           1.000  
100  100  ?            ?      ?  ?           ?  43.230     ?     ?     ?     ?  ?           1.000  
101  101  ?            ?      ?  ?           ?  53.880     ?     ?     ?     ?  ?           1.000  
102  102  ?            ?      ?  ?           ?  47.060     ?     ?     ?     ?  ?           1.000  
103  103  ?            ?      ?  ?           ?  54.690     ?     ?     ?     ?  ?           1.000  
104  104  ?            ?      ?  ?           ?  48.290     ?     ?     ?     ?  ?           1.000  
105  105  ?            ?      ?  ?           ?  64.990     ?     ?     ?     ?  ?           1.000  
106  106  ?            ?      ?  ?           ?  54.100     ?     ?     ?     ?  ?           1.000  
107  107  ?            ?      ?  ?           ?  46.380     ?     ?     ?     ?  ?           1.000  
108  108  ?            ?      ?  ?           ?  51.330     ?     ?     ?     ?  ?           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   35  HD23  1  0.40  1.92  
 2   35  HA    1  0.40  1.92  
 3   46  O     2  0.65  1.96  
 4   49  HG2   2  0.65  1.96  
 5   49  O     3  0.44  2.18  
 6   53  HG3   3  0.44  2.18  
 7   56  O     4  0.48  2.19  
 8   57  HG3   5  0.40  2.37  
 9   58  N     5  0.40  2.37  
10   63  O1    6  0.45  2.49  
11   64  N     6  0.45  2.49  
12  102  O     4  0.48  2.19  
#
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
1  27  NE  CZ  NH1  125.998  120.300  0.500   11.40  
2  27  NE  CZ  NH2  113.774  120.300  0.500  -13.05  
#
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   8  0.742  0.184   0.873  
  2    2   8  0.926  0.154   0.397  
  3    3   8  0.974  0.147   0.373  
  4    4   8  0.933  0.157   0.575  
  5    5  11  0.910  0.180   0.482  
  6    6   5  0.981  0.136   0.370  
  7    7   8  0.971  0.182   1.105  
  8    8   9  0.921  0.144  -0.166  
  9    9   5  0.971  0.145   0.537  
 10   10   9  0.938  0.157   0.206  
 11   11   9  0.958  0.170   0.399  
 12   12  10  0.914  0.141   0.283  
 13   13   8  0.946  0.182   1.079  
 14   14   8  0.936  0.184   1.119  
 15   15   9  0.925  0.173   0.444  
 16   16   8  0.956  0.121  -0.151  
 17   17   7  0.981  0.096  -0.434  
 18   18   7  0.985  0.129   0.107  
 19   19  14  0.968  0.141   0.613  
 20   20   4  0.979  0.173   0.973  
 21   21   8  0.963  0.138   0.203  
 22   22   9  0.959  0.152  -0.136  
 23   23   9  0.957  0.139  -0.061  
 24   24   8  0.975  0.136   0.151  
 25   25   9  0.900  0.187   0.651  
 26   26   5  0.974  0.138   0.407  
 27   27  11  0.954  0.154   0.097  
 28   28   8  0.946  0.236   2.211  
 29   29   8  0.976  0.127  -0.030  
 30   30   5  0.986  0.164   0.890  
 31   31   7  0.978  0.167   0.873  
 32   32   9  0.980  0.145  -0.152  
 33   33  11  0.979  0.126  -0.316  
 34   34  12  0.981  0.133   0.323  
 35   35   8  0.957  0.138   0.192  
 36   36   9  0.963  0.140  -0.300  
 37   37   8  0.968  0.119  -0.205  
 38   38   9  0.871  0.142  -0.016  
 39   39   1  0.972  0.157       ?  
 40   40   3  0.945  0.161       ?  
 41   41  14  0.919  0.127   0.293  
 42   42   9  0.891  0.187   0.418  
 43   43   9  0.915  0.157   0.011  
 44   44  14  0.977  0.124   0.224  
 45   45   8  0.948  0.115  -0.266  
 46   46   9  0.895  0.267   1.440  
 47   47   9  0.922  0.226   0.878  
 48   48   8  0.972  0.136   0.162  
 49   49   9  0.759  0.281   1.696  
 50   50   9  0.872  0.199   0.582  
 51   51  12  0.959  0.146   0.598  
 52   52   7  0.974  0.121   0.028  
 53   53   9  0.915  0.272   1.508  
 54   54   9  0.926  0.178   0.221  
 55   55   8  0.943  0.188   1.227  
 56   56   9  0.904  0.233   1.043  
 57   57   9  0.835  0.268   1.519  
 58   58   8  0.944  0.182   1.079  
 59   59   8  0.916  0.157   0.592  
 60   60   9  0.925  0.232   0.960  
 61   61   9  0.927  0.132  -0.410  
 62   62   6  0.895  0.136   0.238  
 63   63   5  0.972  0.138       ?  
 64   64   1  0.916  0.253       ?  
 65   65   1  0.974  0.143       ?  
 66   66   1  0.985  0.193       ?  
 67   67   1  0.989  0.183       ?  
 68   68   1  0.950  0.248       ?  
 69   69   1  0.919  0.276       ?  
 70   70   1  0.985  0.163       ?  
 71   71   1  0.965  0.150       ?  
 72   72   1  0.909  0.184       ?  
 73   73   1  0.916  0.159       ?  
 74   74   1  0.985  0.273       ?  
 75   75   1  0.999  0.814       ?  
 76   76   1  0.908  0.146       ?  
 77   77   1  0.917  0.421       ?  
 78   78   1  0.762  0.199       ?  
 79   79   1  0.919  0.339       ?  
 80   80   1  0.829  0.164       ?  
 81   81   1  0.866  0.162       ?  
 82   82   1  0.862  0.211       ?  
 83   83   1  0.595  0.501       ?  
 84   84   1  0.938  0.293       ?  
 85   85   1  0.701  0.234       ?  
 86   86   1  0.813  0.356       ?  
 87   87   1  0.918  0.189       ?  
 88   88   1  0.878  0.252       ?  
 89   89   1  0.901  0.242       ?  
 90   90   1  0.647  0.376       ?  
 91   91   1  0.705  0.265       ?  
 92   92   1  0.533  0.355       ?  
 93   93   1  0.903  0.213       ?  
 94   94   1  0.877  0.170       ?  
 95   95   1  0.952  0.156       ?  
 96   96   1  0.579  0.222       ?  
 97   97   1  0.778  0.500       ?  
 98   98   1  0.873  0.150       ?  
 99   99   1  0.630  0.221       ?  
100  100   1  0.354  0.418       ?  
101  101   1  0.742  0.179       ?  
102  102   1  0.597  0.540       ?  
103  103   1  0.857  0.270       ?  
104  104   1  0.907  0.155       ?  
105  105   1  0.792  0.479       ?  
106  106   1  0.703  0.141       ?  
107  107   1  0.911  0.186       ?  
108  108   1  0.895  0.374       ?  
#
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  
##
