data_2O7K

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  2O7K
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    2O7K
_pdbx_vrpt_summary.PDB_deposition_date         2006-12-11
_pdbx_vrpt_summary.PDB_revision_number         5
_pdbx_vrpt_summary.PDB_revision_date           2023-12-27
_pdbx_vrpt_summary.report_creation_date        2023-12-17:04:33
_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  2.2  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   16.68  141614     ?     ?  
 2  2  1   18.14    5594  2.20  2.20  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    5503  2.20  2.20  
 5  1  3   66.62  138945     ?     ?  
 6  2  3   79.81    5504  2.20  2.20  
 7  1  4   39.05  127900     ?     ?  
 8  2  4   37.29    4800  2.20  2.20  
 9  1  5   36.52  130704     ?     ?  
10  2  5   44.37    4898  2.20  2.20  
#
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   66.62  
4  6  3  A  1  1  A   79.81  
5  7  4  A  1  1  A   39.05  
6  8  4  A  1  1  A   37.29  
#
_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       0.33
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   786
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1078
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       1.39
_pdbx_vrpt_summary_geometry.clashscore                     14.10
_pdbx_vrpt_summary_geometry.num_H_reduce                   717
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 786
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.33
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                1078
_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                 131.007
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            44.294
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         40.050
_pdbx_vrpt_summary_diffraction.I_over_sigma              3.59(2.21A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        5949
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.386
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.267
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.486
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.324
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.959
_pdbx_vrpt_summary_diffraction.DCC_R                     0.21
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.25
_pdbx_vrpt_summary_diffraction.EDS_R                     0.20
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.20
_pdbx_vrpt_summary_diffraction.EDS_res_low               18.36
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[40.037,36.945,43.891,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.172
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 10.31% 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          1
_pdbx_vrpt_summary_diffraction.data_completeness         99.13
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      648
_pdbx_vrpt_summary_diffraction.percent_free_reflections  10.89
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     3.88
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       2.20
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        15.00
_pdbx_vrpt_summary_diffraction.PDB_R                     0.20
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.25
#
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    5  ALA  A    2  .  ?        ?  
  2  1  1  A    6  ILE  A    3  .  ?        ?  
  3  1  1  A    7  VAL  A    4  .  ?        2  
  4  1  1  A    8  LYS  A    5  .  ?        ?  
  5  1  1  A    9  VAL  A    6  .  ?        ?  
  6  1  1  A   10  THR  A    7  .  ?        ?  
  7  1  1  A   11  ASP  A    8  .  ?        ?  
  8  1  1  A   12  ALA  A    9  .  ?        ?  
  9  1  1  A   13  ASP  A   10  .  ?        ?  
 10  1  1  A   14  PHE  A   11  .  ?        ?  
 11  1  1  A   15  ASP  A   12  .  ?        ?  
 12  1  1  A   16  SER  A   13  .  ?        ?  
 13  1  1  A   17  LYS  A   14  .  ?        1  
 14  1  1  A   18  VAL  A   15  A  ?        ?  
 15  1  1  A   18  VAL  A   15  B  ?        ?  
 16  1  1  A   19  GLU  A   16  A  ?        ?  
 17  1  1  A   19  GLU  A   16  B  ?        ?  
 18  1  1  A   20  SER  A   17  A  ?        2  
 19  1  1  A   20  SER  A   17  B  ?        ?  
 20  1  1  A   21  GLY  A   18  A  ?        ?  
 21  1  1  A   21  GLY  A   18  B  ?        ?  
 22  1  1  A   22  VAL  A   19  .  ?        3  
 23  1  1  A   23  GLN  A   20  .  ?        5  
 24  1  1  A   24  LEU  A   21  .  ?        ?  
 25  1  1  A   25  VAL  A   22  .  ?        ?  
 26  1  1  A   26  ASP  A   23  .  ?        1  
 27  1  1  A   27  PHE  A   24  .  ?        ?  
 28  1  1  A   28  TRP  A   25  .  ?        ?  
 29  1  1  A   29  ALA  A   26  .  ?        ?  
 30  1  1  A   30  THR  A   27  .  ?        ?  
 31  1  1  A   31  TRP  A   28  .  ?        1  
 32  1  1  A   32  CYS  A   29  .  ?        ?  
 33  1  1  A   33  GLY  A   30  .  ?        ?  
 34  1  1  A   34  PRO  A   31  .  ?        ?  
 35  1  1  A   35  CYS  A   32  .  ?        ?  
 36  1  1  A   36  LYS  A   33  .  ?        ?  
 37  1  1  A   37  MET  A   34  .  ?        ?  
 38  1  1  A   38  ILE  A   35  .  ?        2  
 39  1  1  A   39  ALA  A   36  .  ?        ?  
 40  1  1  A   40  PRO  A   37  .  ?        ?  
 41  1  1  A   41  VAL  A   38  .  ?        ?  
 42  1  1  A   42  LEU  A   39  .  ?        ?  
 43  1  1  A   43  GLU  A   40  .  ?        ?  
 44  1  1  A   44  GLU  A   41  .  ?        ?  
 45  1  1  A   45  LEU  A   42  .  ?        ?  
 46  1  1  A   46  ALA  A   43  .  ?        1  
 47  1  1  A   47  ALA  A   44  .  ?        ?  
 48  1  1  A   48  ASP  A   45  .  ?        ?  
 49  1  1  A   49  TYR  A   46  .  ?        ?  
 50  1  1  A   50  GLU  A   47  .  ?        ?  
 51  1  1  A   51  GLY  A   48  .  ?        ?  
 52  1  1  A   52  LYS  A   49  .  ?        ?  
 53  1  1  A   53  ALA  A   50  .  ?        ?  
 54  1  1  A   54  ASP  A   51  .  ?        1  
 55  1  1  A   55  ILE  A   52  .  ?        1  
 56  1  1  A   56  LEU  A   53  .  ?        2  
 57  1  1  A   57  LYS  A   54  .  ?        1  
 58  1  1  A   58  LEU  A   55  .  ?        ?  
 59  1  1  A   59  ASP  A   56  .  ?        ?  
 60  1  1  A   60  VAL  A   57  .  ?        ?  
 61  1  1  A   61  ASP  A   58  .  ?        ?  
 62  1  1  A   62  GLU  A   59  .  ?        ?  
 63  1  1  A   63  ASN  A   60  .  ?        ?  
 64  1  1  A   64  PRO  A   61  .  ?        ?  
 65  1  1  A   65  SER  A   62  .  ?        ?  
 66  1  1  A   66  THR  A   63  .  ?        ?  
 67  1  1  A   67  ALA  A   64  .  ?        ?  
 68  1  1  A   68  ALA  A   65  .  ?        ?  
 69  1  1  A   69  LYS  A   66  .  ?        ?  
 70  1  1  A   70  TYR  A   67  .  ?        ?  
 71  1  1  A   71  GLU  A   68  .  ?        ?  
 72  1  1  A   72  VAL  A   69  .  ?        ?  
 73  1  1  A   73  MET  A   70  .  ?        ?  
 74  1  1  A   74  SER  A   71  .  ?        ?  
 75  1  1  A   75  ILE  A   72  .  ?        1  
 76  1  1  A   76  PRO  A   73  .  ?        1  
 77  1  1  A   77  THR  A   74  .  ?        ?  
 78  1  1  A   78  LEU  A   75  .  ?        1  
 79  1  1  A   79  ILE  A   76  .  ?        ?  
 80  1  1  A   80  VAL  A   77  .  ?        ?  
 81  1  1  A   81  PHE  A   78  .  ?        ?  
 82  1  1  A   82  LYS  A   79  .  ?        ?  
 83  1  1  A   83  ASP  A   80  .  ?        1  
 84  1  1  A   84  GLY  A   81  .  ?        ?  
 85  1  1  A   85  GLN  A   82  .  ?        ?  
 86  1  1  A   86  PRO  A   83  .  ?        ?  
 87  1  1  A   87  VAL  A   84  .  ?        ?  
 88  1  1  A   88  ASP  A   85  .  ?        ?  
 89  1  1  A   89  LYS  A   86  .  ?        ?  
 90  1  1  A   90  VAL  A   87  .  ?        2  
 91  1  1  A   91  VAL  A   88  .  ?        ?  
 92  1  1  A   92  GLY  A   89  .  ?        ?  
 93  1  1  A   93  PHE  A   90  .  ?        1  
 94  1  1  A   94  GLN  A   91  .  ?        2  
 95  1  1  A   95  PRO  A   92  .  ?        3  
 96  1  1  A   96  LYS  A   93  .  ?        ?  
 97  1  1  A   97  GLU  A   94  .  ?        ?  
 98  1  1  A   98  ASN  A   95  .  ?        3  
 99  1  1  A   99  LEU  A   96  .  ?        ?  
100  1  1  A  100  ALA  A   97  .  ?        ?  
101  1  1  A  101  GLU  A   98  .  ?        ?  
102  1  1  A  102  VAL  A   99  .  ?        ?  
103  1  1  A  103  LEU  A  100  .  ?        ?  
104  1  1  A  104  ASP  A  101  .  ?        ?  
105  1  1  A  105  LYS  A  102  .  ?        ?  
106  1  1  A  106  HIS  A  103  .  ?        ?  
107  1  1  A  107  LEU  A  104  .  ?        1  
108  1  2  B    .  HOH  A  105  .  ?        ?  
109  1  2  B    .  HOH  A  106  .  ?        ?  
110  1  2  B    .  HOH  A  107  .  ?        ?  
111  1  2  B    .  HOH  A  108  .  ?        ?  
112  1  2  B    .  HOH  A  109  .  ?        ?  
113  1  2  B    .  HOH  A  110  .  ?        1  
114  1  2  B    .  HOH  A  111  .  ?        ?  
115  1  2  B    .  HOH  A  112  .  ?        ?  
116  1  2  B    .  HOH  A  113  .  ?        ?  
117  1  2  B    .  HOH  A  114  .  ?        ?  
118  1  2  B    .  HOH  A  115  .  ?        ?  
119  1  2  B    .  HOH  A  116  .  ?        ?  
120  1  2  B    .  HOH  A  117  .  ?        ?  
121  1  2  B    .  HOH  A  118  .  ?        ?  
122  1  2  B    .  HOH  A  119  .  ?        ?  
123  1  2  B    .  HOH  A  120  .  ?        ?  
124  1  2  B    .  HOH  A  121  .  ?        ?  
125  1  2  B    .  HOH  A  122  .  ?        ?  
126  1  2  B    .  HOH  A  123  .  ?        ?  
127  1  2  B    .  HOH  A  124  .  ?        ?  
128  1  2  B    .  HOH  A  125  .  ?        2  
129  1  2  B    .  HOH  A  126  .  ?        ?  
#
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  ?             ?       ?  ?           ?  ?        4  69.290     5  0.34     7  0.32  molprobity  1.000  
  2    2  mt       -102.0   115.8  Favored     ?  ?       11  60.440     8  0.23    11  0.59  molprobity  1.000  
  3    3  p         -80.3   139.6  Favored     ?  ?        9  48.670     7  0.46    10  0.48  molprobity  1.000  
  4    4  ?         -82.6   149.5  Favored     ?  ?        2  40.560     5  0.26     7  0.52  molprobity  1.000  
  5    5  p        -135.2   152.9  Favored     ?  ?        9  33.560     7  0.44    10  0.61  molprobity  1.000  
  6    6  p        -134.1   176.0  Favored     ?  ?        7  33.610     7  0.48    10  0.69  molprobity  1.000  
  7    7  m-20      -59.6   -32.3  Favored     ?  ?        4  35.240     8  0.17    11  0.54  molprobity  1.000  
  8    8  ?         -66.6   -32.6  Favored     ?  ?        5  36.560     5  0.45     7  0.77  molprobity  1.000  
  9    9  p-10     -125.9    13.2  Favored     ?  ?        4  36.290     8  0.28    11  0.73  molprobity  1.000  
 10   10  t80       -56.4   -53.2  Favored     ?  ?        9  35.340    12  0.59    16  0.42  molprobity  1.000  
 11   11  ?         -58.1   -28.3  Favored     ?  ?        4  39.580     6  0.22     8  0.62  molprobity  1.000  
 12   12  p         -85.4   -32.6  Favored     ?  ?        5  46.170     6  0.57     8  0.39  molprobity  1.000  
 13   13  ?         -78.3   -31.0  Favored     ?  ?        8  41.610     8  0.61    10  0.74  molprobity  1.000  
 14   14  t        -111.4    82.8  Allowed     ?  ?        9  40.140     7  0.30    10  0.92  molprobity  1.000  
 15   15  t        -111.4    82.8  Allowed     ?  ?        9  40.140     7  0.30    10  0.92  molprobity  1.000  
 16   16  ?        -143.1   -31.0  Allowed     ?  ?        2  46.320     5  0.22     7  0.68  molprobity  1.000  
 17   17  ?        -143.1   -31.0  Allowed     ?  ?        2  46.320     5  0.22     7  0.68  molprobity  1.000  
 18   18  m        -135.5   133.1  Favored     ?  ?        5  52.200     6  0.23     8  0.95  molprobity  1.000  
 19   19  m        -135.5   133.1  Favored     ?  ?        5  52.200     6  0.23     8  0.95  molprobity  1.000  
 20   20  ?          91.1  -164.5  Favored     ?  ?        3  47.580     4  0.16     5  0.25  molprobity  1.000  
 21   21  ?          91.1  -164.5  Favored     ?  ?        3  47.580     4  0.16     5  0.25  molprobity  1.000  
 22   22  t        -105.1   129.9  Favored     ?  ?        8  49.290     7  0.25    10  0.72  molprobity  1.000  
 23   23  mt-30    -143.4   138.7  Favored     ?  ?        8  46.640     9  0.40    12  0.67  molprobity  1.000  
 24   24  tp       -104.0   121.3  Favored     ?  ?       11  36.650     8  0.37    11  0.66  molprobity  1.000  
 25   25  t        -107.8   121.3  Favored     ?  ?        9  25.900     7  0.25    10  0.72  molprobity  1.000  
 26   26  t0        -95.5   112.8  Favored     ?  ?        4  25.810     8  0.41    11  0.49  molprobity  1.000  
 27   27  m-85      -92.6   111.2  Favored     ?  ?        9  27.620    12  0.47    16  0.61  molprobity  1.000  
 28   28  p-90     -134.1  -175.5  Favored     ?  ?       10  33.650    16  0.50    23  0.40  molprobity  1.000  
 29   29  ?        -162.8   150.0  Favored     ?  ?        5  27.220     5  0.28     7  0.66  molprobity  1.000  
 30   30  p         -59.4   -32.1  Favored     ?  ?        7  35.760     7  0.26    10  0.80  molprobity  1.000  
 31   31  p-90      -82.6    -0.9  Favored     ?  ?       10  35.340    16  0.34    23  0.36  molprobity  1.000  
 32   32  t         -85.2   110.9  Favored     ?  ?        4  36.430     6  0.21     8  0.74  molprobity  1.000  
 33   33  ?         -66.7   -50.5  Favored     ?  ?        3  33.670     4  0.28     6  0.37  molprobity  1.000  
 34   34  Cg_exo    -61.3   -26.1  Favored     ?  ?        7  30.090     8  0.25    11  0.88  molprobity  1.000  
 35   35  m         -69.1   -38.2  Favored     ?  ?        4  31.550     6  0.20     8  0.40  molprobity  1.000  
 36   36  ?         -64.5   -32.2  Favored     ?  ?        2  37.390     5  0.24     7  0.45  molprobity  1.000  
 37   37  tpt       -72.3   -40.1  Favored     ?  ?        9  47.480     8  0.19    10  0.56  molprobity  1.000  
 38   38  pt        -81.8   -15.3  Favored     ?  ?       11  39.950     8  0.25    11  0.99  molprobity  1.000  
 39   39  ?         -48.4   -54.8  Favored     ?  ?        5  35.420     5  0.27     8  0.46  molprobity  1.000  
 40   40  Cg_endo   -61.8   -32.6  Favored     ?  ?        7  39.670     8  0.23    11  0.92  molprobity  1.000  
 41   41  t         -66.5   -35.1  Favored     ?  ?        9  38.470     7  0.20    10  0.57  molprobity  1.000  
 42   42  mt        -72.4   -38.0  Favored     ?  ?       11  36.600     8  0.22    11  0.36  molprobity  1.000  
 43   43  mt-10     -60.5   -38.2  Favored     ?  ?        6  54.530     9  0.24    12  0.28  molprobity  1.000  
 44   44  ?         -71.7   -47.6  Favored     ?  ?        2  48.050     5  0.15     7  0.43  molprobity  1.000  
 45   45  tp        -55.7   -41.1  Favored     ?  ?       11  49.450     8  0.18    11  0.53  molprobity  1.000  
 46   46  ?         -55.4   -46.9  Favored     ?  ?        5  46.150     5  0.16     7  0.28  molprobity  1.000  
 47   47  ?         -63.0   -42.3  Favored     ?  ?        5  57.250     5  0.16     7  0.12  molprobity  1.000  
 48   48  m-20      -64.2   -16.1  Favored     ?  ?        4  64.700     8  0.18    11  0.51  molprobity  1.000  
 49   49  m-85     -122.9    19.0  Favored     ?  ?        9  49.110    13  0.33    18  0.55  molprobity  1.000  
 50   50  ?         -53.0   128.9  Favored     ?  ?        2  63.120     5  0.20     7  0.72  molprobity  1.000  
 51   51  ?          84.9   -11.2  Favored     ?  ?        3  64.200     4  0.18     5  0.19  molprobity  1.000  
 52   52  ?        -106.4   -50.1  Favored     ?  ?        2  58.540     5  0.27     7  0.30  molprobity  1.000  
 53   53  ?        -141.9   153.7  Favored     ?  ?        5  48.050     5  0.33     7  0.28  molprobity  1.000  
 54   54  m-20     -103.0   141.1  Favored     ?  ?        4  55.220     8  0.21    11  0.49  molprobity  1.000  
 55   55  mt       -116.2   121.6  Favored     ?  ?       11  39.350     8  0.22    11  0.72  molprobity  1.000  
 56   56  mt       -115.9   155.6  Favored     ?  ?       11  34.150     8  0.32    11  0.58  molprobity  1.000  
 57   57  mttm     -121.4   134.1  Favored     ?  ?       13  42.270     9  0.30    11  0.48  molprobity  1.000  
 58   58  tt       -132.4   110.1  Favored     ?  ?       11  30.640     8  0.29    11  0.60  molprobity  1.000  
 59   59  t70       -68.6   114.6  Favored     ?  ?        4  34.240     8  0.23    11  0.56  molprobity  1.000  
 60   60  m         -66.9   -24.1  Favored     ?  ?        9  30.050     7  0.49    10  0.78  molprobity  1.000  
 61   61  m-20      -70.1   -43.0  Favored     ?  ?        4  36.180     8  0.23    11  0.52  molprobity  1.000  
 62   62  ?         -86.1    -7.4  Favored     ?  ?        4  38.400     6  0.07     8  0.42  molprobity  1.000  
 63   63  m-80     -139.0    60.4  Favored     ?  ?        6  33.920     8  0.25    12  0.37  molprobity  1.000  
 64   64  Cg_endo   -60.9   -32.0  Favored     ?  ?        7  41.330     8  0.23    11  0.98  molprobity  1.000  
 65   65  m         -57.0   -54.0  Favored     ?  ?        5  41.260     6  0.31     8  0.41  molprobity  1.000  
 66   66  m         -63.5   -35.7  Favored     ?  ?        7  34.210     7  0.23    10  0.47  molprobity  1.000  
 67   67  ?         -65.5   -38.4  Favored     ?  ?        5  30.690     5  0.34     7  0.42  molprobity  1.000  
 68   68  ?         -69.5   -45.0  Favored     ?  ?        5  35.530     5  0.31     7  0.28  molprobity  1.000  
 69   69  tttt      -54.0   -42.3  Favored     ?  ?       13  41.380     9  0.25    11  0.43  molprobity  1.000  
 70   70  m-85      -99.2    24.8  Favored     ?  ?        9  34.260    13  0.35    18  0.47  molprobity  1.000  
 71   71  mm-40      50.5    39.8  Favored     ?  ?        6  55.340     9  0.25    12  0.73  molprobity  1.000  
 72   72  t         -78.8   104.7  Favored     ?  ?        9  42.380     7  0.22    10  0.61  molprobity  1.000  
 73   73  mmm       -94.1   -53.3  Favored     ?  ?        9  64.380     8  0.27    10  0.35  molprobity  1.000  
 74   74  ?        -111.4   153.8  Favored     ?  ?        2  42.020     5  0.31     7  0.31  molprobity  1.000  
 75   75  pt       -133.8   153.9  Favored     ?  Y       11  35.260     8  0.30    12  0.65  molprobity  1.000  
 76   76  Cg_endo   -67.3   142.8  Favored     ?  ?        7  34.280     8  0.30    11  1.13  molprobity  1.000  
 77   77  m        -133.2   136.4  Favored     ?  ?        7  29.390     7  0.47    10  1.27  molprobity  1.000  
 78   78  mt       -124.5   129.2  Favored     ?  ?       11  31.720     8  0.29    11  0.73  molprobity  1.000  
 79   79  mt       -120.9   132.2  Favored     ?  ?       11  26.470     8  0.25    11  0.54  molprobity  1.000  
 80   80  t         -93.3   122.0  Favored     ?  ?        9  28.890     7  0.27    10  0.62  molprobity  1.000  
 81   81  m-85     -103.3   142.1  Favored     ?  ?        9  32.570    12  0.67    16  0.43  molprobity  1.000  
 82   82  ?        -130.8   110.0  Favored     ?  ?        8  45.570     8  0.36    10  0.92  molprobity  1.000  
 83   83  m-20       48.0    55.5  Favored     ?  ?        4  48.010     8  0.18    11  0.37  molprobity  1.000  
 84   84  ?          76.5    -2.9  Favored     ?  ?        3  36.970     4  0.41     5  0.84  molprobity  1.000  
 85   85  mm-40    -116.8   135.6  Favored     ?  ?        8  38.920     9  0.26    13  0.49  molprobity  1.000  
 86   86  Cg_endo   -71.1   126.2  Favored     ?  ?        7  32.710     8  0.45    11  0.88  molprobity  1.000  
 87   87  m        -117.7   -17.4  Favored     ?  ?        9  38.910     7  0.40    10  0.70  molprobity  1.000  
 88   88  OUTLIER  -152.4   158.2  Favored     ?  ?        4  41.140     8  0.20    11  0.33  molprobity  1.000  
 89   89  ?        -142.6   135.3  Favored     ?  ?        8  47.900     8  0.27    10  0.50  molprobity  1.000  
 90   90  t        -129.1   132.8  Favored     ?  ?        9  41.810     7  0.51    10  0.66  molprobity  1.000  
 91   91  t        -117.6   147.6  Favored     ?  ?        9  45.800     7  0.20    10  0.63  molprobity  1.000  
 92   92  ?          73.3   176.4  Favored     ?  ?        3  36.410     4  0.17     5  0.31  molprobity  1.000  
 93   93  t80       -58.4   140.4  Favored     ?  ?        9  35.920    12  0.65    16  0.38  molprobity  1.000  
 94   94  mm-40    -144.4   141.2  Favored     ?  ?        8  48.530     9  0.25    13  0.64  molprobity  1.000  
 95   95  Cg_exo    -72.3   153.7  Favored     ?  ?        7  44.630     8  0.34    11  1.03  molprobity  1.000  
 96   96  ?         -52.9   -38.5  Favored     ?  ?        4  46.240     6  0.18     8  0.32  molprobity  1.000  
 97   97  ?         -57.8   -42.5  Favored     ?  ?        2  55.800     5  0.17     7  0.34  molprobity  1.000  
 98   98  m-80      -71.1   -32.0  Favored     1  ?        6  64.340     8  0.19    11  0.42  molprobity  1.000  
 99   99  mt        -75.7   -41.2  Favored     ?  ?       11  43.480     8  0.27    11  0.39  molprobity  1.000  
100  100  ?         -61.0   -40.2  Favored     ?  ?        5  50.350     5  0.23     7  0.42  molprobity  1.000  
101  101  ?         -58.5   -51.1  Favored     ?  ?        2  49.120     5  0.20     7  0.28  molprobity  1.000  
102  102  t         -55.7   -36.7  Favored     ?  ?        9  45.890     7  0.20    10  0.63  molprobity  1.000  
103  103  mt        -71.2   -47.7  Favored     ?  ?       11  48.660     8  0.26    11  0.45  molprobity  1.000  
104  104  m-20      -55.6   -31.4  Favored     ?  ?        4  57.490     8  0.16    11  0.38  molprobity  1.000  
105  105  ?         -67.2    -8.2  Favored     ?  ?        4  51.890     6  0.24     8  0.38  molprobity  1.000  
106  106  m-70     -127.4     2.6  Favored     ?  ?        7  49.920    11  0.22    15  0.39  molprobity  1.000  
107  107  mt            ?       ?  ?           ?  ?       11  61.840     8  0.65     8  0.60  molprobity  1.000  
108  108  ?             ?       ?  ?           ?  ?        ?  37.090     ?     ?     ?     ?  ?           1.000  
109  109  ?             ?       ?  ?           ?  ?        ?  38.600     ?     ?     ?     ?  ?           1.000  
110  110  ?             ?       ?  ?           ?  ?        ?  45.240     ?     ?     ?     ?  ?           1.000  
111  111  ?             ?       ?  ?           ?  ?        ?  34.250     ?     ?     ?     ?  ?           1.000  
112  112  ?             ?       ?  ?           ?  ?        ?  43.260     ?     ?     ?     ?  ?           1.000  
113  113  ?             ?       ?  ?           ?  ?        ?  48.090     ?     ?     ?     ?  ?           1.000  
114  114  ?             ?       ?  ?           ?  ?        ?  52.720     ?     ?     ?     ?  ?           1.000  
115  115  ?             ?       ?  ?           ?  ?        ?  64.390     ?     ?     ?     ?  ?           1.000  
116  116  ?             ?       ?  ?           ?  ?        ?  72.770     ?     ?     ?     ?  ?           1.000  
117  117  ?             ?       ?  ?           ?  ?        ?  67.500     ?     ?     ?     ?  ?           1.000  
118  118  ?             ?       ?  ?           ?  ?        ?  37.530     ?     ?     ?     ?  ?           1.000  
119  119  ?             ?       ?  ?           ?  ?        ?  33.910     ?     ?     ?     ?  ?           1.000  
120  120  ?             ?       ?  ?           ?  ?        ?  67.390     ?     ?     ?     ?  ?           1.000  
121  121  ?             ?       ?  ?           ?  ?        ?  53.610     ?     ?     ?     ?  ?           1.000  
122  122  ?             ?       ?  ?           ?  ?        ?  56.660     ?     ?     ?     ?  ?           1.000  
123  123  ?             ?       ?  ?           ?  ?        ?  54.360     ?     ?     ?     ?  ?           1.000  
124  124  ?             ?       ?  ?           ?  ?        ?  57.470     ?     ?     ?     ?  ?           1.000  
125  125  ?             ?       ?  ?           ?  ?        ?  70.970     ?     ?     ?     ?  ?           1.000  
126  126  ?             ?       ?  ?           ?  ?        ?  56.640     ?     ?     ?     ?  ?           1.000  
127  127  ?             ?       ?  ?           ?  ?        ?  46.130     ?     ?     ?     ?  ?           1.000  
128  128  ?             ?       ?  ?           ?  ?        ?  51.610     ?     ?     ?     ?  ?           1.000  
129  129  ?             ?       ?  ?           ?  ?        ?  83.030     ?     ?     ?     ?  ?           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    3  HG13   1  0.59  1.84  
 2    3  HG13   2  0.45  2.46  
 3   13  O      3  0.40  2.53  
 4   18  O      4  0.55  2.06  
 5   18  HB2    5  0.50  2.27  
 6   22  C      6  0.55  2.27  
 7   22  O      7  0.51  2.11  
 8   22  HG21   8  0.42  2.01  
 9   23  HG2    9  0.62  1.80  
10   23  HG3    6  0.55  2.27  
11   23  HG3    7  0.51  2.11  
12   23  NE2    5  0.50  2.27  
13   23  NE2    3  0.40  2.53  
14   26  HA    10  0.44  2.00  
15   31  CH2   11  0.42  2.55  
16   38  HG22  12  0.63  2.34  
17   38  HD11  13  0.49  2.12  
18   46  CA    14  0.42  2.49  
19   54  HB2    9  0.62  1.80  
20   55  HD12  14  0.42  2.49  
21   56  HD22   1  0.59  1.84  
22   56  CD2    2  0.45  2.46  
23   57  HE2   15  0.42  2.19  
24   75  HD11  11  0.42  2.55  
25   76  HB3   16  0.46  2.16  
26   78  HD23  10  0.44  2.00  
27   83  HA     4  0.55  2.06  
28   90  HG11  17  0.59  1.85  
29   90  CG1   18  0.56  2.36  
30   93  CD1   12  0.63  2.34  
31   94  HG3   17  0.59  1.85  
32   94  HG3   18  0.56  2.36  
33   95  HD2   19  0.98  1.27  
34   95  HD2   20  0.60  2.07  
35   95  CD    21  0.61  2.09  
36   98  HD22  19  0.98  1.27  
37   98  HD22  21  0.61  2.09  
38   98  ND2   20  0.60  2.07  
39  107  HD23   8  0.42  2.01  
40  113  O     15  0.42  2.19  
41  128  O     13  0.49  2.12  
42  128  O     16  0.46  2.16  
#
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   5  0.527  0.368   4.226  
  2    2   8  0.882  0.164   0.349  
  3    3   7  0.873  0.155   0.286  
  4    4   5  0.917  0.121  -0.748  
  5    5   7  0.966  0.130  -0.184  
  6    6   7  0.974  0.093  -0.721  
  7    7   8  0.922  0.116  -0.445  
  8    8   5  0.965  0.090  -0.721  
  9    9   8  0.950  0.099  -0.699  
 10   10  11  0.969  0.100  -0.685  
 11   11   6  0.928  0.128  -0.266  
 12   12   6  0.945  0.265   2.152  
 13   13   8  0.924  0.147  -0.401  
 14   14  14  0.935  0.156   0.305  
 15   15  14  0.935  0.156   0.305  
 16   16  10  0.917  0.176   0.078  
 17   17  10  0.917  0.176   0.078  
 18   18  12  0.938  0.196   1.012  
 19   19  12  0.938  0.196   1.012  
 20   20   8  0.960  0.083  -0.742  
 21   21   8  0.960  0.083  -0.742  
 22   22   7  0.943  0.105  -0.654  
 23   23   9  0.886  0.209   0.749  
 24   24   8  0.967  0.280   2.470  
 25   25   7  0.980  0.241   1.902  
 26   26   8  0.970  0.187   0.615  
 27   27  11  0.976  0.173   0.692  
 28   28  14  0.922  0.143   0.287  
 29   29   5  0.945  0.106  -0.436  
 30   30   7  0.988  0.185   0.896  
 31   31  14  0.969  0.119  -0.205  
 32   32   6  0.964  0.118  -0.011  
 33   33   4  0.974  0.088  -0.661  
 34   34   7  0.968  0.105  -0.436  
 35   35   6  0.980  0.083  -0.755  
 36   36   5  0.963  0.084  -1.242  
 37   37   8  0.949  0.141   0.102  
 38   38   8  0.957  0.121  -0.453  
 39   39   5  0.966  0.095  -0.632  
 40   40   7  0.965  0.116  -0.249  
 41   41   7  0.961  0.112  -0.523  
 42   42   8  0.950  0.127  -0.348  
 43   43   9  0.849  0.161  -0.120  
 44   44   5  0.926  0.105  -0.861  
 45   45   8  0.936  0.123  -0.422  
 46   46   5  0.840  0.132   0.027  
 47   47   5  0.959  0.237   1.895  
 48   48   8  0.882  0.152   0.093  
 49   49  12  0.944  0.130  -0.059  
 50   50   5  0.637  0.202   0.422  
 51   51   4  0.915  0.298   2.732  
 52   52   5  0.809  0.173  -0.053  
 53   53   5  0.863  0.177   0.827  
 54   54   8  0.947  0.124  -0.325  
 55   55   8  0.969  0.182   0.685  
 56   56   8  0.975  0.198   0.959  
 57   57   9  0.968  0.133  -0.587  
 58   58   8  0.937  0.193   0.867  
 59   59   8  0.973  0.092  -0.803  
 60   60   7  0.972  0.095  -0.842  
 61   61   8  0.947  0.126  -0.296  
 62   62   6  0.935  0.170  -0.001  
 63   63   8  0.938  0.091  -0.798  
 64   64   7  0.967  0.126  -0.078  
 65   65   6  0.959  0.182   0.780  
 66   66   7  0.979  0.107  -0.475  
 67   67   5  0.940  0.115  -0.276  
 68   68   5  0.967  0.147   0.294  
 69   69   9  0.970  0.097  -1.068  
 70   70  12  0.968  0.104  -0.566  
 71   71   9  0.924  0.117  -0.702  
 72   72   7  0.944  0.113  -0.504  
 73   73   8  0.870  0.216   1.488  
 74   74   5  0.913  0.111  -0.393  
 75   75   8  0.974  0.112  -0.621  
 76   76   7  0.970  0.135   0.075  
 77   77   7  0.966  0.170   0.633  
 78   78   8  0.957  0.191   0.831  
 79   79   8  0.984  0.165   0.368  
 80   80   7  0.982  0.173   0.624  
 81   81  11  0.962  0.133  -0.062  
 82   82   8  0.956  0.116  -0.814  
 83   83   8  0.917  0.152   0.093  
 84   84   4  0.977  0.076  -0.855  
 85   85   9  0.961  0.083  -1.072  
 86   86   7  0.974  0.139   0.143  
 87   87   7  0.964  0.128  -0.222  
 88   88   8  0.956  0.084  -0.922  
 89   89   8  0.937  0.151  -0.347  
 90   90   7  0.969  0.088  -0.974  
 91   91   7  0.964  0.138  -0.034  
 92   92   4  0.979  0.087  -0.677  
 93   93  11  0.967  0.102  -0.647  
 94   94   9  0.921  0.125  -0.465  
 95   95   7  0.932  0.119  -0.198  
 96   96   6  0.946  0.101  -1.015  
 97   97   5  0.932  0.113  -0.755  
 98   98   8  0.924  0.163   0.313  
 99   99   8  0.924  0.145  -0.017  
100  100   5  0.957  0.117  -0.240  
101  101   5  0.876  0.148  -0.292  
102  102   7  0.958  0.091  -0.917  
103  103   8  0.905  0.158   0.223  
104  104   8  0.888  0.199   0.794  
105  105   6  0.914  0.149  -0.374  
106  106  10  0.938  0.109  -0.465  
107  107   9  0.884  0.232   1.586  
108  108   1  0.945  0.150       ?  
109  109   1  0.935  0.278       ?  
110  110   1  0.965  0.113       ?  
111  111   1  0.986  0.132       ?  
112  112   1  0.934  0.179       ?  
113  113   1  0.955  0.069       ?  
114  114   1  0.794  0.249       ?  
115  115   1  0.503  0.249       ?  
116  116   1  0.921  0.315       ?  
117  117   1  0.668  0.424       ?  
118  118   1  0.902  0.163       ?  
119  119   1  0.960  0.178       ?  
120  120   1  0.914  0.084       ?  
121  121   1  0.879  0.221       ?  
122  122   1  0.884  0.341       ?  
123  123   1  0.937  0.149       ?  
124  124   1  0.758  0.222       ?  
125  125   1  0.769  0.226       ?  
126  126   1  0.770  0.311       ?  
127  127   1  0.935  0.136       ?  
128  128   1  0.843  0.384       ?  
129  129   1  0.546  0.533       ?  
#
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          2.36                                                                  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  
##
