data_6E82

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  6E82
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    6E82
_pdbx_vrpt_summary.PDB_deposition_date         2018-07-27
_pdbx_vrpt_summary.PDB_revision_number         3
_pdbx_vrpt_summary.PDB_revision_date           2023-10-11
_pdbx_vrpt_summary.RNA_suiteness               0.30
_pdbx_vrpt_summary.report_creation_date        2023-10-08:13:09
_pdbx_vrpt_summary.attempted_validation_steps  molprobity,validation-pack,xtriage,eds,mogul,buster-report,percentiles,writexml,writecif,writepdf
_pdbx_vrpt_summary.ligands_for_buster_report   Y
#
loop_
_pdbx_vrpt_entity.id
_pdbx_vrpt_entity.type
_pdbx_vrpt_entity.description
1  polymer      "RNA (36-MER)"  
2  non-polymer  "POTASSIUM ION"  
3  non-polymer  2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium  
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
C  3  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all    x-ray  
2  3.101  x-ray  
#
loop_
_pdbx_vrpt_percentile_type.id
_pdbx_vrpt_percentile_type.type
1  all_atom_clashscore    
2  RSRZ_outliers_percent  
3  R_value_R_free         
4  RNAsuiteness_percent   
#
loop_
_pdbx_vrpt_percentile_conditions.id
_pdbx_vrpt_percentile_conditions.percentile_list_id
_pdbx_vrpt_percentile_conditions.type_id
_pdbx_vrpt_percentile_conditions.rank
_pdbx_vrpt_percentile_conditions.number_entries_total
_pdbx_vrpt_percentile_conditions.res_high
_pdbx_vrpt_percentile_conditions.res_low
1  1  1    1.50  141614     ?     ?  
2  2  1    8.70    1184  3.10  3.10  
3  1  2  100.00  127900     ?     ?  
4  2  2  100.00    1067  3.10  3.10  
5  1  3    2.13  130704     ?     ?  
6  2  3    7.58    1094  3.10  3.10  
7  1  4   14.31    3102     ?     ?  
8  2  4   12.81    1116  2.80  3.40  
#
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  
#
_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      1.76
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.92
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   877
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  1369
#
_pdbx_vrpt_summary_geometry.ordinal          1
_pdbx_vrpt_summary_geometry.clashscore       44.66
_pdbx_vrpt_summary_geometry.num_H_reduce     430
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ   877
_pdbx_vrpt_summary_geometry.bonds_RMSZ       0.92
_pdbx_vrpt_summary_geometry.num_angles_RMSZ  1369
_pdbx_vrpt_summary_geometry.angles_RMSZ      1.76
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 10.000
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            82.049
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         69.710
_pdbx_vrpt_summary_diffraction.I_over_sigma              1.83(2.95A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        2840
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.164
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.120
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.421
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.251
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.942
_pdbx_vrpt_summary_diffraction.DCC_R                     0.24
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.32
_pdbx_vrpt_summary_diffraction.EDS_R                     0.26
_pdbx_vrpt_summary_diffraction.EDS_res_high              2.96
_pdbx_vrpt_summary_diffraction.EDS_res_low               37.74
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[84.126,84.126,44.020,-0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.567
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 7.38% of the height of the origin peak. No significant pseudotranslation is detected."
_pdbx_vrpt_summary_diffraction.B_factor_type             FULL
_pdbx_vrpt_summary_diffraction.acentric_outliers         0
_pdbx_vrpt_summary_diffraction.centric_outliers          0
_pdbx_vrpt_summary_diffraction.data_completeness         99.82
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      284
_pdbx_vrpt_summary_diffraction.percent_free_reflections  10.00
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     0.00
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       3.10
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        33.03
_pdbx_vrpt_summary_diffraction.PDB_R                     0.25
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.33
#
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_angle_outliers
_pdbx_vrpt_model_instance.count_clashes
_pdbx_vrpt_model_instance.count_mogul_bond_outliers
_pdbx_vrpt_model_instance.count_mogul_angle_outliers
_pdbx_vrpt_model_instance.count_mogul_torsion_outliers
 1  1  1  A   1  G    A    1  .  ?        ?     ?     ?     ?     ?     ?  
 2  1  1  A   2  G    A    2  .  ?        ?     ?     ?     ?     ?     ?  
 3  1  1  A   3  C    A    3  .  ?        ?     ?     ?     ?     ?     ?  
 4  1  1  A   4  G    A    4  .  ?        ?     ?     1     ?     ?     ?  
 5  1  1  A   5  C    A    5  .  ?        ?     2     3     ?     ?     ?  
 6  1  1  A   6  G    A    6  .  ?        ?     1     4     ?     ?     ?  
 7  1  1  A   7  A    A    7  .  ?        ?     ?     6     ?     ?     ?  
 8  1  1  A   8  G    A    8  .  ?        ?     1    14     ?     ?     ?  
 9  1  1  A   9  G    A    9  .  ?        ?     ?     2     ?     ?     ?  
10  1  1  A  10  A    A   10  .  ?        ?     ?     5     ?     ?     ?  
11  1  1  A  11  A    A   11  .  ?        ?     ?     ?     ?     ?     ?  
12  1  1  A  12  G    A   12  .  ?        ?     ?     2     ?     ?     ?  
13  1  1  A  13  G    A   13  .  ?        1     8    21     ?     ?     ?  
14  1  1  A  14  U    A   14  .  ?        1     6     4     ?     ?     ?  
15  1  1  A  15  G    A   15  .  ?        ?     1     1     ?     ?     ?  
16  1  1  A  16  G    A   16  .  ?        ?     ?     2     ?     ?     ?  
17  1  1  A  17  U    A   17  .  ?        ?     ?     1     ?     ?     ?  
18  1  1  A  18  C    A   18  .  ?        ?     ?     2     ?     ?     ?  
19  1  1  A  19  U    A   19  .  ?        ?     ?     ?     ?     ?     ?  
20  1  1  A  20  G    A   20  .  ?        ?    10     1     ?     ?     ?  
21  1  1  A  21  A    A   21  .  ?        ?     4     2     ?     ?     ?  
22  1  1  A  22  G    A   22  .  ?        ?     ?     4     ?     ?     ?  
23  1  1  A  23  G    A   23  .  ?        ?     ?     ?     ?     ?     ?  
24  1  1  A  24  A    A   24  .  ?        ?     ?     ?     ?     ?     ?  
25  1  1  A  25  G    A   25  .  ?        ?     1     6     ?     ?     ?  
26  1  1  A  26  G    A   26  .  ?        ?     ?     5     ?     ?     ?  
27  1  1  A  27  U    A   27  .  ?        ?     1     2     ?     ?     ?  
28  1  1  A  28  C    A   28  .  ?        ?     ?     1     ?     ?     ?  
29  1  1  A  29  A    A   29  .  ?        ?     1     2     ?     ?     ?  
30  1  1  A  30  C    A   30  .  ?        ?     ?     1     ?     ?     ?  
31  1  1  A  31  U    A   31  .  ?        ?     ?     ?     ?     ?     ?  
32  1  1  A  32  G    A   32  .  ?        ?     ?     4     ?     ?     ?  
33  1  1  A  33  C    A   33  .  ?        ?     ?     4     ?     ?     ?  
34  1  1  A  34  G    A   34  .  ?        ?     ?     ?     ?     ?     ?  
35  1  1  A  35  C    A   35  .  ?        ?     ?     ?     ?     ?     ?  
36  1  1  A  36  C    A   36  .  ?        ?     ?     ?     ?     ?     ?  
37  1  2  B   .  K    A  101  .  ?        ?     ?     ?     ?     ?     ?  
38  1  3  C   .  TFX  A  102  A  ?        ?     ?     2     5     2     ?  
39  1  3  C   .  TFX  A  102  B  ?        ?     ?     ?     4     2     4  
#
loop_
_pdbx_vrpt_model_instance_geometry.ordinal
_pdbx_vrpt_model_instance_geometry.instance_id
_pdbx_vrpt_model_instance_geometry.RNA_score
_pdbx_vrpt_model_instance_geometry.RNA_suite
_pdbx_vrpt_model_instance_geometry.RNA_pucker
_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  0.00  NotAvailable       ?          11  129.740    26  0.78    41  1.27  molprobity  1.000  
 2   2  0.69  Rotameric          ?          11  131.090    26  0.51    41  1.14  molprobity  1.000  
 3   3  0.84  Rotameric          ?          11  130.830    22  0.33    34  0.83  molprobity  1.000  
 4   4  0.00  NonRotameric       ?          11  129.900    26  0.53    41  0.94  molprobity  1.000  
 5   5  0.04  Rotameric          ?          11  119.830    22  0.70    34  2.12  molprobity  1.000  
 6   6  0.48  Rotameric          ?          11  123.010    26  0.63    41  1.50  molprobity  1.000  
 7   7  0.69  Rotameric          ?          11  114.570    25  0.68    39  1.10  molprobity  1.000  
 8   8  0.56  Rotameric          ?          11  109.750    26  0.88    41  1.79  molprobity  1.000  
 9   9  0.00  NonRotameric       ?          11   97.620    26  0.79    41  1.07  molprobity  1.000  
10  10  0.78  Rotameric          ?          11   89.610    25  1.60    39  1.05  molprobity  1.000  
11  11  0.00  NonRotameric       ?          11   92.810    25  0.78    39  1.08  molprobity  1.000  
12  12  0.03  Rotameric          ?          11   81.330    26  1.61    41  1.47  molprobity  1.000  
13  13  0.00  Triaged/NotBinned  ?          11   98.650    26  1.59    41  3.38  molprobity  1.000  
14  14  0.00  Triaged/NotBinned  outlier    10   97.330    22  1.46    34  3.67  molprobity  1.000  
15  15  0.00  Triaged/NotBinned  ?          11   92.190    26  1.35    41  2.13  molprobity  1.000  
16  16  0.05  Rotameric          ?          11   94.950    26  0.74    41  1.40  molprobity  1.000  
17  17  0.63  Rotameric          ?          10  101.470    22  0.72    34  1.08  molprobity  1.000  
18  18  0.00  NonRotameric       ?          11  103.580    22  0.85    34  1.43  molprobity  1.000  
19  19  0.00  Triaged/NotBinned  ?          10   95.150    22  0.51    34  1.05  molprobity  1.000  
20  20  0.00  NonRotameric       ?          11   97.940    26  1.08    41  3.92  molprobity  1.000  
21  21  0.00  Triaged/NotBinned  ?          11   88.800    25  1.14    39  2.55  molprobity  1.000  
22  22  0.01  Rotameric          ?          11   81.180    26  0.69    41  1.19  molprobity  1.000  
23  23  0.00  Triaged/NotBinned  ?          11   88.930    26  0.94    41  1.76  molprobity  1.000  
24  24  0.00  NonRotameric       ?          11   92.750    25  0.50    39  1.04  molprobity  1.000  
25  25  0.00  Triaged/NotBinned  ?          11   95.660    26  1.17    41  2.16  molprobity  1.000  
26  26  0.40  Rotameric          ?          11   78.310    26  0.73    41  1.39  molprobity  1.000  
27  27  0.35  Rotameric          ?          10   85.510    22  0.89    34  1.76  molprobity  1.000  
28  28  0.55  Rotameric          ?          11   92.280    22  0.58    34  1.15  molprobity  1.000  
29  29  0.05  Rotameric          ?          11  105.420    25  1.12    39  1.74  molprobity  1.000  
30  30  0.53  Rotameric          ?          11  116.670    22  0.67    34  1.48  molprobity  1.000  
31  31  0.28  Rotameric          ?          10  130.510    22  0.69    34  1.02  molprobity  1.000  
32  32  0.00  NonRotameric       ?          11  153.220    26  0.67    41  1.62  molprobity  1.000  
33  33  0.00  NonRotameric       ?          11  152.700    22  0.54    34  1.34  molprobity  1.000  
34  34  0.00  NonRotameric       ?          11  152.040    26  0.85    41  1.17  molprobity  1.000  
35  35  0.83  Rotameric          ?          11  152.250    22  0.68    34  1.33  molprobity  1.000  
36  36  0.76  Rotameric          ?          12  150.190    21  0.61    30  0.96  molprobity  1.000  
37  37     ?  ?                  ?           ?   92.240     ?     ?     ?     ?  ?           1.000  
38  38     ?  ?                  ?          19   71.900    19  7.20    21  1.24  mogul       0.500  
39  39     ?  ?                  ?          19   71.900    19  6.98    21  1.29  mogul       0.500  
#
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   4  C6       1  0.46  3.04  
  2   5  "H2'"    2  0.54  2.42  
  3   5  "H2'"    3  0.41  1.84  
  4   5  C4       1  0.46  3.04  
  5   6  "H3'"    4  0.55  1.72  
  6   6  C8       2  0.54  2.42  
  7   6  C4       5  0.43  3.06  
  8   6  H8       3  0.41  1.84  
  9   7  "H3'"    6  0.76  1.50  
 10   7  "H3'"    7  0.60  2.35  
 11   7  H8       4  0.55  1.72  
 12   7  N3       8  0.46  2.45  
 13   7  "H2'"    9  0.44  2.18  
 14   7  C8       5  0.43  3.06  
 15   8  "H2'"   10  0.99  1.25  
 16   8  "H2'"   11  0.86  1.91  
 17   8  "H2'"   12  0.76  1.51  
 18   8  "H2'"   13  0.72  2.25  
 19   8  "H2'"   14  0.71  2.05  
 20   8  N3      15  0.98  2.12  
 21   8  N3      16  0.46  2.82  
 22   8  "C2'"   17  0.82  1.92  
 23   8  "C2'"   18  0.50  2.21  
 24   8  H8       6  0.76  1.50  
 25   8  C8       7  0.60  2.35  
 26   8  C2      19  0.51  2.75  
 27   8  "C3'"   20  0.49  2.25  
 28   8  "O4'"    9  0.44  2.18  
 29   9  O6      21  0.76  2.16  
 30   9  N3      22  0.41  2.52  
 31  10  H62     23  0.97  1.29  
 32  10  "HO2'"  24  0.83  1.03  
 33  10  N6      25  0.76  1.99  
 34  10  C4      26  0.51  2.78  
 35  10  N3      27  0.41  2.35  
 36  12  O6      28  0.88  2.06  
 37  12  "O2'"   29  0.55  2.20  
 38  13  H1      10  0.99  1.25  
 39  13  H1      17  0.82  1.92  
 40  13  H1      20  0.49  2.25  
 41  13  N2      15  0.98  2.12  
 42  13  N2      14  0.71  2.05  
 43  13  N2      19  0.51  2.75  
 44  13  "H1'"   23  0.97  1.29  
 45  13  "H1'"   25  0.76  1.99  
 46  13  N1      11  0.86  1.91  
 47  13  H22     12  0.76  1.51  
 48  13  H22     18  0.50  2.21  
 49  13  C2      13  0.72  2.25  
 50  13  C2      16  0.46  2.82  
 51  13  "H4'"   30  0.66  1.77  
 52  13  H8      31  0.63  2.22  
 53  13  P       31  0.63  2.22  
 54  13  "C4'"   32  0.58  2.33  
 55  13  OP2     29  0.55  2.20  
 56  13  "O2'"   33  0.48  2.14  
 57  13  "H2'"   34  0.46  2.29  
 58  13  N3      34  0.46  2.29  
 59  14  "H5'"   30  0.66  1.77  
 60  14  "H5'"   32  0.58  2.33  
 61  14  "H1'"   35  0.54  2.42  
 62  14  "H2'"   33  0.48  2.14  
 63  15  C8      35  0.54  2.42  
 64  16  N2      36  0.41  2.88  
 65  16  N2      37  0.41  2.68  
 66  17  "O2'"   38  0.50  2.30  
 67  18  N4      21  0.76  2.16  
 68  18  C2      39  0.41  2.89  
 69  20  C2      40  0.50  3.00  
 70  21  "O4'"   38  0.50  2.30  
 71  21  C6      40  0.50  3.00  
 72  22  N3      41  0.58  2.17  
 73  22  "H2'"   41  0.58  2.17  
 74  22  C5      36  0.41  2.88  
 75  22  N7      37  0.41  2.68  
 76  25  N1      28  0.88  2.06  
 77  25  "H1'"   42  0.68  1.76  
 78  25  "H2'"   43  0.62  2.34  
 79  25  "H2'"   44  0.54  1.71  
 80  25  C2      45  0.53  2.43  
 81  25  C2      46  0.51  2.99  
 82  26  "HO2'"  24  0.83  1.03  
 83  26  C8      43  0.62  2.34  
 84  26  H8      44  0.54  1.71  
 85  26  N2      26  0.51  2.78  
 86  26  C5      46  0.51  2.99  
 87  27  "H1'"   27  0.41  2.35  
 88  27  "O2'"   22  0.41  2.52  
 89  28  "H4'"   47  0.44  2.18  
 90  29  "O4'"   47  0.44  2.18  
 91  29  N6      39  0.41  2.89  
 92  30  "O2'"    8  0.46  2.45  
 93  32  "HO2'"  48  0.65  2.17  
 94  32  "O2'"   49  0.59  2.12  
 95  32  C6      50  0.54  2.96  
 96  32  C5      51  0.44  3.06  
 97  33  P       48  0.65  2.17  
 98  33  "O5'"   49  0.59  2.12  
 99  33  C4      50  0.54  2.96  
100  33  C5      51  0.44  3.06  
101  38  H15B    42  0.68  1.76  
102  38  H16A    45  0.53  2.43  
#
loop_
_pdbx_vrpt_instance_intra_bond_outliers.ordinal
_pdbx_vrpt_instance_intra_bond_outliers.instance_id
_pdbx_vrpt_instance_intra_bond_outliers.atom_1
_pdbx_vrpt_instance_intra_bond_outliers.atom_2
_pdbx_vrpt_instance_intra_bond_outliers.obs
_pdbx_vrpt_instance_intra_bond_outliers.mean
_pdbx_vrpt_instance_intra_bond_outliers.stdev
_pdbx_vrpt_instance_intra_bond_outliers.Z
1  13  C2  N3  1.279  1.323  0.008  -5.50  
2  14  N1  C2  1.428  1.381  0.009   5.20  
#
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   5  C2     N1     "C1'"  124.355  118.800  1.100    5.05  
 2   5  C6     N1     C2     118.227  120.300  0.400   -5.18  
 3   6  N7     C8     N9     115.732  113.100  0.500    5.26  
 4   8  N3     C4     C5     126.066  128.600  0.500   -5.07  
 5  13  C5     C6     N1     108.560  111.500  0.500   -5.88  
 6  13  C6     N1     C2     129.665  125.100  0.600    7.61  
 7  13  C8     N9     "C1'"  133.896  127.000  1.300    5.30  
 8  13  C8     N9     C4     104.104  106.400  0.400   -5.74  
 9  13  N1     C2     N2     121.657  116.200  0.900    6.06  
10  13  N3     C4     C5     131.253  128.600  0.500    5.31  
11  13  N3     C4     N9     121.808  126.000  0.600   -6.99  
12  13  "O5'"  P      OP2    116.741  110.700  1.200    5.04  
13  14  C2     N1     "C1'"  124.349  117.700  1.200    5.54  
14  14  C5     C6     N1     126.189  122.700  0.500    6.98  
15  14  C6     N1     C2     114.474  121.000  0.600  -10.88  
16  14  N1     C2     N3     117.942  114.900  0.600    5.07  
17  14  N1     C2     O2     127.255  122.800  0.700    6.36  
18  14  N3     C2     O2     114.794  122.200  0.700  -10.58  
19  15  C6     C5     N7     127.123  130.400  0.600   -5.46  
20  20  C4     C5     C6     122.355  118.800  0.600    5.93  
21  20  C4     C5     N7     113.199  110.800  0.400    6.00  
22  20  C4     N9     "C1'"  136.964  126.500  1.300    8.05  
23  20  C5     C6     O6     124.089  128.600  0.600   -7.52  
24  20  C6     C5     N7     124.445  130.400  0.600   -9.93  
25  20  C8     N9     "C1'"  117.451  127.000  1.300   -7.34  
26  20  N1     C6     O6     125.037  119.900  0.600    8.56  
27  20  N3     C4     C5     125.518  128.600  0.500   -6.16  
28  20  N3     C4     N9     131.228  126.000  0.600    8.71  
29  20  N9     C4     C5     103.235  105.400  0.400   -5.41  
30  21  C4     C5     N7     113.254  110.700  0.500    5.11  
31  21  C5     N7     C8     100.822  103.900  0.500   -6.16  
32  21  N7     C8     N9     116.546  113.800  0.500    5.49  
33  21  "O4'"  "C1'"  N9     114.052  108.200  0.800    7.31  
34  25  N3     C4     C5     131.484  128.600  0.500    5.77  
35  27  N3     C4     O4     123.211  119.400  0.700    5.44  
36  29  N1     C6     N6     114.583  118.600  0.600   -6.70  
#
loop_
_pdbx_vrpt_instance_mogul_bond_outliers.ordinal
_pdbx_vrpt_instance_mogul_bond_outliers.instance_id
_pdbx_vrpt_instance_mogul_bond_outliers.atom_1
_pdbx_vrpt_instance_mogul_bond_outliers.atom_2
_pdbx_vrpt_instance_mogul_bond_outliers.obsval
_pdbx_vrpt_instance_mogul_bond_outliers.mean
_pdbx_vrpt_instance_mogul_bond_outliers.numobs
_pdbx_vrpt_instance_mogul_bond_outliers.stdev
_pdbx_vrpt_instance_mogul_bond_outliers.Zscore
_pdbx_vrpt_instance_mogul_bond_outliers.mindiff
1  38  C8   N1  1.41  1.38    23  0.02    2.19  0.01  
2  38  C17  N1  1.45  1.48   148  0.01   -2.78  0.01  
3  38  C8   S1  1.54  1.74    20  0.01  -15.64  0.19  
4  38  C10  S1  1.53  1.74    28  0.01  -26.52  0.19  
5  38  C2   N2  1.45  1.37  7216  0.02    3.37  0.00  
6  39  C17  N1  1.45  1.48   148  0.01   -2.68  0.01  
7  39  C8   S1  1.54  1.74    20  0.01  -15.66  0.19  
8  39  C10  S1  1.54  1.74    28  0.01  -25.41  0.18  
9  39  C2   N2  1.45  1.37  7216  0.02    3.56  0.00  
#
loop_
_pdbx_vrpt_instance_mogul_angle_outliers.ordinal
_pdbx_vrpt_instance_mogul_angle_outliers.instance_id
_pdbx_vrpt_instance_mogul_angle_outliers.atom_1
_pdbx_vrpt_instance_mogul_angle_outliers.atom_2
_pdbx_vrpt_instance_mogul_angle_outliers.atom_3
_pdbx_vrpt_instance_mogul_angle_outliers.obsval
_pdbx_vrpt_instance_mogul_angle_outliers.mean
_pdbx_vrpt_instance_mogul_angle_outliers.numobs
_pdbx_vrpt_instance_mogul_angle_outliers.stdev
_pdbx_vrpt_instance_mogul_angle_outliers.Zscore
_pdbx_vrpt_instance_mogul_angle_outliers.mindiff
1  38  C9   C10  S1  108.11  111.85  25  1.33  -2.82  0.84  
2  38  C11  C10  S1  131.62  125.10  27  2.00   3.26  2.34  
3  39  C9   C10  S1  108.18  111.85  25  1.33  -2.77  0.77  
4  39  C11  C10  S1  132.64  125.10  27  2.00   3.77  3.35  
#
loop_
_pdbx_vrpt_instance_mogul_torsion_outliers.ordinal
_pdbx_vrpt_instance_mogul_torsion_outliers.instance_id
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_1
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_2
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_3
_pdbx_vrpt_instance_mogul_torsion_outliers.atom_4
_pdbx_vrpt_instance_mogul_torsion_outliers.obsval
_pdbx_vrpt_instance_mogul_torsion_outliers.mean
_pdbx_vrpt_instance_mogul_torsion_outliers.numobs
_pdbx_vrpt_instance_mogul_torsion_outliers.stdev
_pdbx_vrpt_instance_mogul_torsion_outliers.mindiff
_pdbx_vrpt_instance_mogul_torsion_outliers.local_density
1  39  C3  C2  N2  C15  -26.54  82.77  10000  63.68  0.02  3.12  
2  39  C3  C2  N2  C16  153.97  82.73  10000  63.85  0.05  2.73  
3  39  C7  C2  N2  C15  153.57  82.73  10000  63.45  0.02  2.58  
4  39  C7  C2  N2  C16  -25.92  82.78  10000  64.28  0.02  3.45  
#
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  23  0.706  0.171  -0.093  
 2   2  23  0.830  0.113  -0.873  
 3   3  20  0.917  0.153  -0.422  
 4   4  23  0.910  0.122  -0.752  
 5   5  20  0.899  0.167  -0.253  
 6   6  23  0.887  0.139  -0.524  
 7   7  22  0.934  0.081  -1.375  
 8   8  23  0.874  0.123  -0.739  
 9   9  23  0.935  0.120  -0.779  
10  10  22  0.922  0.172  -0.253  
11  11  22  0.896  0.209   0.203  
12  12  23  0.916  0.165  -0.174  
13  13  23  0.886  0.200   0.297  
14  14  20  0.844  0.214   0.252  
15  15  23  0.896  0.151  -0.362  
16  16  23  0.854  0.242   0.863  
17  17  20  0.898  0.269   0.864  
18  18  20  0.938  0.116  -0.869  
19  19  20  0.914  0.139  -0.584  
20  20  23  0.904  0.153  -0.335  
21  21  22  0.911  0.197   0.055  
22  22  23  0.907  0.135  -0.577  
23  23  23  0.907  0.175  -0.039  
24  24  22  0.911  0.195   0.031  
25  25  23  0.946  0.133  -0.604  
26  26  23  0.934  0.135  -0.577  
27  27  20  0.949  0.133  -0.650  
28  28  20  0.948  0.114  -0.893  
29  29  22  0.908  0.118  -0.919  
30  30  20  0.899  0.162  -0.314  
31  31  20  0.860  0.155  -0.405  
32  32  23  0.818  0.128  -0.672  
33  33  20  0.832  0.131  -0.688  
34  34  23  0.934  0.104  -0.995  
35  35  20  0.812  0.348   1.930  
36  36  20  0.835  0.261   0.881  
37  37   1  0.798  0.173       ?  
38  38  40  0.901  0.416       ?  
39  39  40  0.901  0.416       ?  
#
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          2.35.1                                                                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  
##
