data_2F4K

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  2F4K
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   x-ray
#
_pdbx_vrpt_summary.entry_id                    2F4K
_pdbx_vrpt_summary.PDB_deposition_date         2005-11-23
_pdbx_vrpt_summary.PDB_revision_number         5
_pdbx_vrpt_summary.PDB_revision_date           2023-08-23
_pdbx_vrpt_summary.report_creation_date        2023-08-17:03:16
_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  Villin-1  
2  water    water     
#
loop_
_pdbx_vrpt_asym.label_asym_id
_pdbx_vrpt_asym.entity_id
A  1  
B  2  
#
loop_
_pdbx_vrpt_percentile_list.id
_pdbx_vrpt_percentile_list.range
_pdbx_vrpt_percentile_list.exp_method
1  all   x-ray  
2  1.05  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   44.75  141614     ?     ?  
 2  2  1   27.80    1252  1.02  1.10  
 3  1  2  100.00  138981     ?     ?  
 4  2  2  100.00    1204  1.02  1.10  
 5  1  3   34.70  138945     ?     ?  
 6  2  3    4.49    1202  1.02  1.10  
 7  1  4   20.73  127900     ?     ?  
 8  2  4   20.29    1178  1.02  1.10  
 9  1  5   96.25  130704     ?     ?  
10  2  5   35.12    1202  1.02  1.10  
#
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   39.70  
4  6  3  A  1  1  A    7.07  
5  7  4  A  1  1  A   20.73  
6  8  4  A  1  1  A   20.29  
#
_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      1.42
_pdbx_vrpt_summary_entity_geometry.bonds_RMSZ       0.73
_pdbx_vrpt_summary_entity_geometry.num_bonds_RMSZ   311
_pdbx_vrpt_summary_entity_geometry.num_angles_RMSZ  411
#
_pdbx_vrpt_summary_geometry.ordinal                        1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers  0.00
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers       3.57
_pdbx_vrpt_summary_geometry.clashscore                     6.53
_pdbx_vrpt_summary_geometry.num_H_reduce                   307
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                 311
_pdbx_vrpt_summary_geometry.bonds_RMSZ                     0.73
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                411
_pdbx_vrpt_summary_geometry.angles_RMSZ                    1.42
#
_pdbx_vrpt_summary_diffraction.exp_method                x-ray
_pdbx_vrpt_summary_diffraction.ordinal                   1
_pdbx_vrpt_summary_diffraction.Babinet_b                 43.248
_pdbx_vrpt_summary_diffraction.bulk_solvent_b            52.696
_pdbx_vrpt_summary_diffraction.Wilson_B_estimate         11.659
_pdbx_vrpt_summary_diffraction.I_over_sigma              1.22(1.05A)
_pdbx_vrpt_summary_diffraction.num_miller_indices        13740
_pdbx_vrpt_summary_diffraction.Babinet_k                 0.487
_pdbx_vrpt_summary_diffraction.bulk_solvent_k            0.419
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L_mean     0.482
_pdbx_vrpt_summary_diffraction.Padilla_Yeates_L2_mean    0.317
_pdbx_vrpt_summary_diffraction.Fo_Fc_correlation         0.981
_pdbx_vrpt_summary_diffraction.DCC_R                     0.15
_pdbx_vrpt_summary_diffraction.DCC_Rfree                 0.17
_pdbx_vrpt_summary_diffraction.EDS_R                     0.14
_pdbx_vrpt_summary_diffraction.EDS_res_high              1.05
_pdbx_vrpt_summary_diffraction.EDS_res_low               19.95
_pdbx_vrpt_summary_diffraction.Wilson_B_aniso            "[7.965,13.764,18.248,0.000,0.000,0.000]"
_pdbx_vrpt_summary_diffraction.data_anisotropy           0.772
_pdbx_vrpt_summary_diffraction.trans_NCS_details         "The largest off-origin peak in the Patterson function is 19.14% 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         96.41
_pdbx_vrpt_summary_diffraction.number_reflns_R_free      698
_pdbx_vrpt_summary_diffraction.percent_free_reflections  5.08
_pdbx_vrpt_summary_diffraction.percent_RSRZ_outliers     6.06
_pdbx_vrpt_summary_diffraction.PDB_resolution_high       1.05
_pdbx_vrpt_summary_diffraction.PDB_resolution_low        20.00
_pdbx_vrpt_summary_diffraction.PDB_R                     0.14
_pdbx_vrpt_summary_diffraction.PDB_Rfree                 0.17
#
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  LEU  A   42  .  ?        ?     ?  
 2  1  1  A   2  SER  A   43  .  ?        ?     ?  
 3  1  1  A   3  ASP  A   44  .  ?        ?     ?  
 4  1  1  A   4  GLU  A   45  .  ?        ?     ?  
 5  1  1  A   5  ASP  A   46  .  ?        ?     ?  
 6  1  1  A   6  PHE  A   47  .  ?        1     ?  
 7  1  1  A   7  LYS  A   48  .  ?        ?     ?  
 8  1  1  A   8  ALA  A   49  .  ?        ?     ?  
 9  1  1  A   9  VAL  A   50  .  ?        ?     ?  
10  1  1  A  10  PHE  A   51  .  ?        ?     ?  
11  1  1  A  11  GLY  A   52  .  ?        ?     ?  
12  1  1  A  12  MET  A   53  .  ?        ?     ?  
13  1  1  A  13  THR  A   54  .  ?        ?     ?  
14  1  1  A  14  ARG  A   55  A  ?        ?     1  
15  1  1  A  14  ARG  A   55  B  ?        ?     1  
16  1  1  A  15  SER  A   56  A  ?        ?     ?  
17  1  1  A  15  SER  A   56  B  ?        ?     ?  
18  1  1  A  16  ALA  A   57  .  ?        ?     ?  
19  1  1  A  17  PHE  A   58  .  ?        ?     ?  
20  1  1  A  18  ALA  A   59  .  ?        ?     ?  
21  1  1  A  19  ASN  A   60  .  ?        ?     ?  
22  1  1  A  20  LEU  A   61  .  ?        ?     ?  
23  1  1  A  21  PRO  A   62  .  ?        ?     ?  
24  1  1  A  22  LEU  A   63  .  ?        ?     ?  
25  1  1  A  23  TRP  A   64  .  ?        1     ?  
26  1  1  A  24  NLE  A   65  .  ?        ?     ?  
27  1  1  A  25  GLN  A   66  .  ?        ?     ?  
28  1  1  A  26  GLN  A   67  A  ?        ?     ?  
29  1  1  A  26  GLN  A   67  B  ?        ?     1  
30  1  1  A  27  HIS  A   68  .  ?        ?     ?  
31  1  1  A  28  LEU  A   69  .  ?        ?     ?  
32  1  1  A  29  NLE  A   70  .  ?        ?     ?  
33  1  1  A  30  LYS  A   71  .  ?        ?     ?  
34  1  1  A  31  GLU  A   72  A  ?        ?     ?  
35  1  1  A  31  GLU  A   72  B  ?        ?     ?  
36  1  1  A  32  LYS  A   73  .  ?        ?     ?  
37  1  1  A  33  GLY  A   74  .  ?        ?     ?  
38  1  1  A  34  LEU  A   75  .  ?        1     ?  
39  1  1  A  35  PHE  A   76  .  ?        2     2  
40  1  2  B   .  HOH  A   77  .  ?        ?     ?  
41  1  2  B   .  HOH  A   78  .  ?        ?     ?  
42  1  2  B   .  HOH  A   79  .  ?        ?     ?  
43  1  2  B   .  HOH  A   80  .  ?        ?     ?  
44  1  2  B   .  HOH  A   81  .  ?        ?     ?  
45  1  2  B   .  HOH  A   82  .  ?        ?     1  
46  1  2  B   .  HOH  A   83  .  ?        ?     ?  
47  1  2  B   .  HOH  A   84  .  ?        ?     ?  
48  1  2  B   .  HOH  A   85  .  ?        ?     ?  
49  1  2  B   .  HOH  A   86  .  ?        ?     ?  
50  1  2  B   .  HOH  A   87  .  ?        ?     ?  
51  1  2  B   .  HOH  A   88  .  ?        ?     ?  
52  1  2  B   .  HOH  A   89  .  ?        ?     ?  
53  1  2  B   .  HOH  A   90  .  ?        ?     ?  
54  1  2  B   .  HOH  A   91  .  ?        ?     ?  
55  1  2  B   .  HOH  A   92  .  ?        ?     ?  
56  1  2  B   .  HOH  A   93  .  ?        ?     ?  
57  1  2  B   .  HOH  A   94  .  ?        ?     ?  
58  1  2  B   .  HOH  A   95  .  ?        ?     ?  
59  1  2  B   .  HOH  A   96  .  ?        ?     ?  
60  1  2  B   .  HOH  A   97  .  ?        ?     ?  
61  1  2  B   .  HOH  A   98  .  ?        ?     ?  
62  1  2  B   .  HOH  A   99  .  ?        ?     ?  
63  1  2  B   .  HOH  A  100  .  ?        ?     ?  
64  1  2  B   .  HOH  A  101  .  ?        ?     ?  
65  1  2  B   .  HOH  A  102  .  ?        ?     ?  
66  1  2  B   .  HOH  A  103  .  ?        ?     ?  
67  1  2  B   .  HOH  A  104  .  ?        ?     ?  
68  1  2  B   .  HOH  A  105  .  ?        ?     ?  
69  1  2  B   .  HOH  A  106  .  ?        ?     ?  
70  1  2  B   .  HOH  A  107  .  ?        ?     ?  
71  1  2  B   .  HOH  A  108  .  ?        ?     ?  
72  1  2  B   .  HOH  A  109  A  ?        ?     ?  
73  1  2  B   .  HOH  A  109  B  ?        ?     ?  
74  1  2  B   .  HOH  A  110  .  ?        ?     ?  
75  1  2  B   .  HOH  A  111  .  ?        ?     ?  
76  1  2  B   .  HOH  A  112  .  ?        ?     ?  
77  1  2  B   .  HOH  A  113  .  ?        ?     ?  
78  1  2  B   .  HOH  A  114  .  ?        ?     ?  
79  1  2  B   .  HOH  A  115  .  ?        ?     ?  
80  1  2  B   .  HOH  A  116  .  ?        ?     2  
81  1  2  B   .  HOH  A  117  .  ?        ?     ?  
82  1  2  B   .  HOH  A  118  .  ?        ?     ?  
83  1  2  B   .  HOH  A  119  .  ?        ?     ?  
84  1  2  B   .  HOH  A  120  .  ?        ?     ?  
85  1  2  B   .  HOH  A  121  .  ?        ?     ?  
86  1  2  B   .  HOH  A  122  .  ?        ?     ?  
87  1  2  B   .  HOH  A  123  .  ?        ?     ?  
88  1  2  B   .  HOH  A  124  .  ?        ?     ?  
89  1  2  B   .  HOH  A  125  .  ?        ?     ?  
90  1  2  B   .  HOH  A  126  .  ?        ?     ?  
91  1  2  B   .  HOH  A  127  .  ?        ?     ?  
92  1  2  B   .  HOH  A  128  .  ?        ?     ?  
#
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  mt            ?      ?  ?           ?    10  34.640     8  0.56    11  1.69  molprobity  1.000  
 2   2  p         -69.5  165.8  Favored     ?     5  23.650     6  0.68     8  0.76  molprobity  1.000  
 3   3  m-20      -58.1  -40.8  Favored     ?     4  20.820     8  0.41    11  0.99  molprobity  1.000  
 4   4  mm-40     -68.1  -40.2  Favored     ?     6  26.080     9  0.65    12  0.92  molprobity  1.000  
 5   5  m-20      -66.3  -37.9  Favored     ?     4  25.970     8  0.37    11  1.20  molprobity  1.000  
 6   6  t80       -62.0  -46.7  Favored     ?     9  16.220    12  0.79    16  2.35  molprobity  1.000  
 7   7  mtpt      -62.8  -37.6  Favored     ?    13  19.420     9  0.86    11  0.95  molprobity  1.000  
 8   8  ?         -68.4  -40.2  Favored     ?     5  16.610     5  0.33     7  1.22  molprobity  1.000  
 9   9  t         -71.6  -50.2  Favored     ?     9  15.630     7  0.43    10  0.83  molprobity  1.000  
10  10  m-85      -99.2  -11.0  Favored     ?     9  14.820    12  0.68    16  1.07  molprobity  1.000  
11  11  ?          71.3   22.7  Favored     ?     3  13.520     4  0.95     5  0.70  molprobity  1.000  
12  12  ptp      -158.9  160.6  Favored     ?     9  12.880     8  0.47    10  0.60  molprobity  1.000  
13  13  p         -73.3  163.3  Favored     ?     7  16.830     7  0.53    10  1.05  molprobity  1.000  
14  14  mtt-85    -54.8  -42.6  Favored     ?    11  20.230    11  0.47    14  1.67  molprobity  1.000  
15  15  mtt-85    -54.8  -42.6  Favored     ?    11  20.230    11  0.47    14  1.67  molprobity  1.000  
16  16  p         -68.6  -38.5  Favored     ?     3  19.520     6  0.77     8  0.74  molprobity  1.000  
17  17  p         -68.6  -38.5  Favored     ?     3  19.520     6  0.77     8  0.74  molprobity  1.000  
18  18  ?         -60.8  -44.5  Favored     ?     5  13.920     5  0.52     7  1.35  molprobity  1.000  
19  19  t80       -57.8  -41.3  Favored     ?     9  12.630    12  0.47    16  1.02  molprobity  1.000  
20  20  ?         -68.6  -17.7  Favored     ?     5  12.890     5  0.48     7  0.52  molprobity  1.000  
21  21  t30       -82.6  -16.2  Favored     1     6  13.830     8  1.17    11  1.01  molprobity  1.000  
22  22  mt        -69.3  151.6  Favored     ?    11  14.240     8  0.80    12  0.61  molprobity  1.000  
23  23  Cg_endo   -59.1  148.4  Favored     ?     7  15.910     8  0.74    11  0.95  molprobity  1.000  
24  24  tp        -52.6  -41.7  Favored     ?    11  16.060     8  0.70    11  0.64  molprobity  1.000  
25  25  p-90      -59.8  -34.8  Favored     ?    10  15.110    15  1.47    20  2.06  molprobity  1.000  
26  26  ?             ?      ?  ?           ?    10  12.350     6  0.98     2  0.18  mogul       1.000  
27  27  mt-30     -53.1  -48.3  Favored     ?     8  13.350     9  0.55    12  0.69  molprobity  1.000  
28  28  mm100     -67.8  -38.7  Favored     1     6  15.440     9  0.47    12  1.27  molprobity  1.000  
29  29  mm100     -67.8  -38.7  Favored     1     6  15.440     9  0.47    12  1.27  molprobity  1.000  
30  30  t-80      -56.2  -49.5  Favored     ?     7  17.330    11  0.66    15  1.44  molprobity  1.000  
31  31  mt        -65.8  -40.8  Favored     ?    11  12.930     7  0.38     8  0.53  molprobity  1.000  
32  32  ?             ?      ?  ?           ?    10  17.310     6  0.52     2  0.62  mogul       1.000  
33  33  mttp      -64.6  -41.9  Favored     ?    13  17.360     9  0.70    11  0.85  molprobity  1.000  
34  34  tp10      -61.0  -39.1  Favored     ?     4  20.790     9  0.72    12  1.50  molprobity  1.000  
35  35  tp10      -61.0  -39.1  Favored     ?     4  20.790     9  0.72    12  1.50  molprobity  1.000  
36  36  mmtt      -89.9   -5.6  Favored     ?    13  16.170     9  0.52    11  1.05  molprobity  1.000  
37  37  ?          74.6   30.1  Favored     ?     3  16.570     4  0.46     5  0.68  molprobity  1.000  
38  38  mt       -119.5  179.8  Favored     ?    11  21.970     8  0.90    11  2.74  molprobity  1.000  
39  39  OUTLIER       ?      ?  ?           ?     8  45.640    12  1.11    13  3.20  molprobity  1.000  
40  40  ?             ?      ?  ?           ?     ?  14.890     ?     ?     ?     ?  ?           1.000  
41  41  ?             ?      ?  ?           ?     ?  17.630     ?     ?     ?     ?  ?           1.000  
42  42  ?             ?      ?  ?           ?     ?  20.000     ?     ?     ?     ?  ?           1.000  
43  43  ?             ?      ?  ?           ?     ?  23.360     ?     ?     ?     ?  ?           1.000  
44  44  ?             ?      ?  ?           ?     ?  20.220     ?     ?     ?     ?  ?           1.000  
45  45  ?             ?      ?  ?           ?     ?  22.520     ?     ?     ?     ?  ?           1.000  
46  46  ?             ?      ?  ?           ?     ?  22.970     ?     ?     ?     ?  ?           1.000  
47  47  ?             ?      ?  ?           ?     ?  20.970     ?     ?     ?     ?  ?           1.000  
48  48  ?             ?      ?  ?           ?     ?  22.550     ?     ?     ?     ?  ?           1.000  
49  49  ?             ?      ?  ?           ?     ?  29.150     ?     ?     ?     ?  ?           1.000  
50  50  ?             ?      ?  ?           ?     ?  25.710     ?     ?     ?     ?  ?           1.000  
51  51  ?             ?      ?  ?           ?     ?  14.100     ?     ?     ?     ?  ?           0.500  
52  52  ?             ?      ?  ?           ?     ?  33.470     ?     ?     ?     ?  ?           1.000  
53  53  ?             ?      ?  ?           ?     ?  33.400     ?     ?     ?     ?  ?           1.000  
54  54  ?             ?      ?  ?           ?     ?  28.170     ?     ?     ?     ?  ?           1.000  
55  55  ?             ?      ?  ?           ?     ?  30.890     ?     ?     ?     ?  ?           1.000  
56  56  ?             ?      ?  ?           ?     ?  31.160     ?     ?     ?     ?  ?           1.000  
57  57  ?             ?      ?  ?           ?     ?  31.350     ?     ?     ?     ?  ?           1.000  
58  58  ?             ?      ?  ?           ?     ?  24.440     ?     ?     ?     ?  ?           1.000  
59  59  ?             ?      ?  ?           ?     ?  28.120     ?     ?     ?     ?  ?           1.000  
60  60  ?             ?      ?  ?           ?     ?  29.180     ?     ?     ?     ?  ?           1.000  
61  61  ?             ?      ?  ?           ?     ?  30.440     ?     ?     ?     ?  ?           1.000  
62  62  ?             ?      ?  ?           ?     ?  61.840     ?     ?     ?     ?  ?           1.000  
63  63  ?             ?      ?  ?           ?     ?  23.110     ?     ?     ?     ?  ?           1.000  
64  64  ?             ?      ?  ?           ?     ?  26.050     ?     ?     ?     ?  ?           1.000  
65  65  ?             ?      ?  ?           ?     ?  34.160     ?     ?     ?     ?  ?           1.000  
66  66  ?             ?      ?  ?           ?     ?  36.020     ?     ?     ?     ?  ?           1.000  
67  67  ?             ?      ?  ?           ?     ?  31.950     ?     ?     ?     ?  ?           1.000  
68  68  ?             ?      ?  ?           ?     ?  32.340     ?     ?     ?     ?  ?           1.000  
69  69  ?             ?      ?  ?           ?     ?  48.650     ?     ?     ?     ?  ?           1.000  
70  70  ?             ?      ?  ?           ?     ?  47.720     ?     ?     ?     ?  ?           1.000  
71  71  ?             ?      ?  ?           ?     ?  30.790     ?     ?     ?     ?  ?           1.000  
72  72  ?             ?      ?  ?           ?     ?  31.090     ?     ?     ?     ?  ?           1.000  
73  73  ?             ?      ?  ?           ?     ?  31.090     ?     ?     ?     ?  ?           1.000  
74  74  ?             ?      ?  ?           ?     ?  26.410     ?     ?     ?     ?  ?           1.000  
75  75  ?             ?      ?  ?           ?     ?  43.540     ?     ?     ?     ?  ?           1.000  
76  76  ?             ?      ?  ?           ?     ?  40.780     ?     ?     ?     ?  ?           1.000  
77  77  ?             ?      ?  ?           ?     ?  42.850     ?     ?     ?     ?  ?           1.000  
78  78  ?             ?      ?  ?           ?     ?  48.790     ?     ?     ?     ?  ?           1.000  
79  79  ?             ?      ?  ?           ?     ?  56.080     ?     ?     ?     ?  ?           1.000  
80  80  ?             ?      ?  ?           ?     ?  31.430     ?     ?     ?     ?  ?           0.500  
81  81  ?             ?      ?  ?           ?     ?  32.770     ?     ?     ?     ?  ?           0.500  
82  82  ?             ?      ?  ?           ?     ?  40.440     ?     ?     ?     ?  ?           1.000  
83  83  ?             ?      ?  ?           ?     ?  39.740     ?     ?     ?     ?  ?           1.000  
84  84  ?             ?      ?  ?           ?     ?  49.050     ?     ?     ?     ?  ?           0.500  
85  85  ?             ?      ?  ?           ?     ?  36.180     ?     ?     ?     ?  ?           1.000  
86  86  ?             ?      ?  ?           ?     ?  36.780     ?     ?     ?     ?  ?           1.000  
87  87  ?             ?      ?  ?           ?     ?  50.190     ?     ?     ?     ?  ?           1.000  
88  88  ?             ?      ?  ?           ?     ?  61.560     ?     ?     ?     ?  ?           0.500  
89  89  ?             ?      ?  ?           ?     ?  47.040     ?     ?     ?     ?  ?           1.000  
90  90  ?             ?      ?  ?           ?     ?  62.610     ?     ?     ?     ?  ?           1.000  
91  91  ?             ?      ?  ?           ?     ?  37.550     ?     ?     ?     ?  ?           1.000  
92  92  ?             ?      ?  ?           ?     ?  44.220     ?     ?     ?     ?  ?           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  14  NH1  1  0.75  2.14  
2  15  HG2  2  0.51  2.10  
3  29  NE2  3  0.48  2.46  
4  39  HD2  4  0.43  1.32  
5  39  HA   4  0.43  1.32  
6  45  O    3  0.48  2.46  
7  80  O    1  0.75  2.14  
8  80  O    2  0.51  2.10  
#
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
_pdbx_vrpt_instance_intra_angle_outliers.link
1   6  CB   CG   CD1  125.772  120.800  0.700   7.10  ?     
2  25  CD1  NE1  CE2  113.577  109.000  0.900   5.09  ?     
3  38  C    N    CA   143.661  121.700  2.500   8.78  Y     
4  39  CA   C    O    108.020  120.100  2.100  -5.75  ?     
5  39  CB   CG   CD1  124.305  120.800  0.700   5.01  ?     
#
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   0.901  0.178   3.590  
 2   2   6   0.959  0.098   0.575  
 3   3   8   0.943  0.107   0.620  
 4   4   9   0.919  0.191   1.710  
 5   5   8   0.941  0.119   0.876  
 6   6  11   0.964  0.065  -0.090  
 7   7   9   0.947  0.103   0.120  
 8   8   5   0.969  0.063  -0.140  
 9   9   7   0.968  0.070  -0.034  
10  10  11   0.972  0.062  -0.191  
11  11   4   0.988  0.049  -0.442  
12  12   8   0.995  0.073   0.002  
13  13   7   0.954  0.086   0.490  
14  14  18   0.907  0.159   1.581  
15  15  18   0.907  0.159   1.581  
16  16   8   0.957  0.087   0.326  
17  17   8   0.957  0.087   0.326  
18  18   5   0.979  0.062  -0.169  
19  19  11   0.981  0.066  -0.057  
20  20   5   0.983  0.060  -0.227  
21  21   8   0.983  0.066  -0.207  
22  22   8   0.979  0.078   0.177  
23  23   7   0.960  0.087   0.385  
24  24   8   0.978  0.070  -0.096  
25  25  14   0.961  0.083   0.676  
26  26   8   0.984  0.102       ?  
27  27   9   0.986  0.083  -0.011  
28  28  14   0.971  0.114   0.643  
29  29  14   0.971  0.114   0.643  
30  30  10   0.970  0.075   0.011  
31  31   8   0.973  0.079   0.212  
32  32   8   0.974  0.075       ?  
33  33   9   0.977  0.062  -0.686  
34  34  14   0.954  0.117   0.396  
35  35  14   0.954  0.117   0.396  
36  36   9   0.963  0.070  -0.528  
37  37   4   0.967  0.073   0.154  
38  38   8   0.970  0.103   1.031  
39  39  12   0.662  0.412  11.515  
40  40   1   0.994  0.116       ?  
41  41   1   0.990  0.087       ?  
42  42   1   0.984  0.097       ?  
43  43   1   0.983  0.183       ?  
44  44   1   0.990  0.093       ?  
45  45   1   0.995  0.148       ?  
46  46   1   0.983  0.101       ?  
47  47   1   0.984  0.161       ?  
48  48   1   0.987  0.076       ?  
49  49   1   0.914  0.110       ?  
50  50   1   0.935  0.110       ?  
51  51   1   0.981  0.207       ?  
52  52   1   0.925  0.220       ?  
53  53   1   0.952  0.075       ?  
54  54   1   0.984  0.076       ?  
55  55   1   0.969  0.227       ?  
56  56   1   0.930  0.102       ?  
57  57   1   0.939  0.087       ?  
58  58   1   0.973  0.071       ?  
59  59   1   0.929  0.293       ?  
60  60   1   0.979  0.065       ?  
61  61   1   0.977  0.078       ?  
62  62   1   0.372  0.230       ?  
63  63   1   0.992  0.065       ?  
64  64   1   0.901  0.134       ?  
65  65   1   0.946  0.076       ?  
66  66   1   0.936  0.146       ?  
67  67   1   0.970  0.126       ?  
68  68   1   0.909  0.101       ?  
69  69   1   0.682  0.150       ?  
70  70   1   0.666  0.257       ?  
71  71   1   0.938  0.100       ?  
72  72   2   0.535  0.410       ?  
73  73   2   0.535  0.410       ?  
74  74   1   0.899  0.143       ?  
75  75   1   0.847  0.113       ?  
76  76   1   0.774  0.174       ?  
77  77   1   0.493  0.371       ?  
78  78   1   0.699  0.280       ?  
79  79   1   0.169  0.246       ?  
80  80   1   0.699  0.238       ?  
81  81   1   0.615  0.265       ?  
82  82   1   0.670  0.189       ?  
83  83   1   0.953  0.153       ?  
84  84   1   0.779  0.366       ?  
85  85   1   0.803  0.184       ?  
86  86   1   0.920  0.095       ?  
87  87   1   0.789  0.126       ?  
88  88   1  -0.105  0.279       ?  
89  89   1   0.762  0.181       ?  
90  90   1   0.761  0.355       ?  
91  91   1   0.698  0.389       ?  
92  92   1   0.815  0.457       ?  
#
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                                                                  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  
##
