data_1A8C

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  1A8C
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   nmr
#
_pdbx_vrpt_summary.entry_id                    1A8C
_pdbx_vrpt_summary.PDB_deposition_date         1998-03-23
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2022-02-16
_pdbx_vrpt_summary.report_creation_date        2022-02-07:21:10
_pdbx_vrpt_summary.attempted_validation_steps  mogul,buster-report,molprobity,validation-pack,coreclust,chemicalshifts,percentiles,writepdf,writexml,writecif
_pdbx_vrpt_summary.ligands_for_buster_report   Y
#
loop_
_pdbx_vrpt_entity.id
_pdbx_vrpt_entity.type
_pdbx_vrpt_entity.description
1  polymer      "FERROCYTOCHROME C-552"  
2  non-polymer  "HEME C"  
#
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  pdb    
2  nmr  x-ray  
#
_pdbx_vrpt_percentile_type.id    1
_pdbx_vrpt_percentile_type.type  all_atom_clashscore
#
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   99.94  158937  ?     ?     
2  2  1  100.00   12864  ?     ?     
#
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  0.88  0.95   605   820  
2  1  2  B  A     ?     ?     ?     ?  
#
_pdbx_vrpt_summary_geometry.ordinal                                    1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers_full_length  5.06
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers_full_length       29.51
_pdbx_vrpt_summary_geometry.clashscore_full_length                     73.96
_pdbx_vrpt_summary_geometry.num_H_reduce                               633
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                             605
_pdbx_vrpt_summary_geometry.bonds_RMSZ                                 0.95
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                            820
_pdbx_vrpt_summary_geometry.angles_RMSZ                                0.88
#
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
_pdbx_vrpt_model_instance.count_mogul_bond_outliers
_pdbx_vrpt_model_instance.count_mogul_angle_outliers
 1  1  1  A   1  ASP  A   1  .  ?        2     ?     ?  
 2  1  1  A   2  ALA  A   2  .  ?        2     ?     ?  
 3  1  1  A   3  ASP  A   3  .  ?        ?     ?     ?  
 4  1  1  A   4  LEU  A   4  .  ?        1     ?     ?  
 5  1  1  A   5  ALA  A   5  .  ?        5     ?     ?  
 6  1  1  A   6  LYS  A   6  .  ?        2     ?     ?  
 7  1  1  A   7  LYS  A   7  .  ?        ?     ?     ?  
 8  1  1  A   8  ASN  A   8  .  ?        2     ?     ?  
 9  1  1  A   9  ASN  A   9  .  ?        2     ?     ?  
10  1  1  A  10  CYS  A  10  .  ?        6     ?     ?  
11  1  1  A  11  ILE  A  11  .  ?        7     ?     ?  
12  1  1  A  12  ALA  A  12  .  ?        1     ?     ?  
13  1  1  A  13  CYS  A  13  .  ?        3     ?     ?  
14  1  1  A  14  HIS  A  14  .  ?        6     ?     ?  
15  1  1  A  15  GLN  A  15  .  ?        2     ?     ?  
16  1  1  A  16  VAL  A  16  .  ?        1     ?     ?  
17  1  1  A  17  GLU  A  17  .  ?        ?     ?     ?  
18  1  1  A  18  THR  A  18  .  ?        2     ?     ?  
19  1  1  A  19  LYS  A  19  .  ?        1     ?     ?  
20  1  1  A  20  VAL  A  20  .  ?        2     ?     ?  
21  1  1  A  21  VAL  A  21  .  ?        4     ?     ?  
22  1  1  A  22  GLY  A  22  .  ?        2     ?     ?  
23  1  1  A  23  PRO  A  23  .  ?        3     ?     ?  
24  1  1  A  24  ALA  A  24  .  ?        5     ?     ?  
25  1  1  A  25  LEU  A  25  .  ?        2     ?     ?  
26  1  1  A  26  LYS  A  26  .  ?        1     ?     ?  
27  1  1  A  27  ASP  A  27  .  ?        7     ?     ?  
28  1  1  A  28  ILE  A  28  .  ?        5     ?     ?  
29  1  1  A  29  ALA  A  29  .  ?        ?     ?     ?  
30  1  1  A  30  ALA  A  30  .  ?        ?     ?     ?  
31  1  1  A  31  LYS  A  31  .  ?        5     ?     ?  
32  1  1  A  32  TYR  A  32  .  ?        4     ?     ?  
33  1  1  A  33  ALA  A  33  .  ?        1     ?     ?  
34  1  1  A  34  ASP  A  34  .  ?        ?     ?     ?  
35  1  1  A  35  LYS  A  35  .  ?        ?     ?     ?  
36  1  1  A  36  ASP  A  36  .  ?        1     ?     ?  
37  1  1  A  37  ASP  A  37  .  ?        4     ?     ?  
38  1  1  A  38  ALA  A  38  .  ?        5     ?     ?  
39  1  1  A  39  ALA  A  39  .  ?        5     ?     ?  
40  1  1  A  40  THR  A  40  .  ?        ?     ?     ?  
41  1  1  A  41  TYR  A  41  .  ?        5     ?     ?  
42  1  1  A  42  LEU  A  42  .  ?        7     ?     ?  
43  1  1  A  43  ALA  A  43  .  ?        ?     ?     ?  
44  1  1  A  44  GLY  A  44  .  ?        ?     ?     ?  
45  1  1  A  45  LYS  A  45  .  ?        ?     ?     ?  
46  1  1  A  46  ILE  A  46  .  ?        7     ?     ?  
47  1  1  A  47  LYS  A  47  .  ?        ?     ?     ?  
48  1  1  A  48  GLY  A  48  .  ?        ?     ?     ?  
49  1  1  A  49  GLY  A  49  .  ?        ?     ?     ?  
50  1  1  A  50  SER  A  50  .  ?        ?     ?     ?  
51  1  1  A  51  SER  A  51  .  ?        ?     ?     ?  
52  1  1  A  52  GLY  A  52  .  ?        ?     ?     ?  
53  1  1  A  53  VAL  A  53  .  ?        ?     ?     ?  
54  1  1  A  54  TRP  A  54  .  ?        6     ?     ?  
55  1  1  A  55  GLY  A  55  .  ?        ?     ?     ?  
56  1  1  A  56  GLN  A  56  .  ?        2     ?     ?  
57  1  1  A  57  ILE  A  57  .  ?        2     ?     ?  
58  1  1  A  58  PRO  A  58  .  ?        2     ?     ?  
59  1  1  A  59  MET  A  59  .  ?        3     ?     ?  
60  1  1  A  60  PRO  A  60  .  ?        2     ?     ?  
61  1  1  A  61  PRO  A  61  .  ?        ?     ?     ?  
62  1  1  A  62  ASN  A  62  .  ?        3     ?     ?  
63  1  1  A  63  VAL  A  63  .  ?        2     ?     ?  
64  1  1  A  64  ASN  A  64  .  ?        5     ?     ?  
65  1  1  A  65  VAL  A  65  .  ?        6     ?     ?  
66  1  1  A  66  SER  A  66  .  ?        1     ?     ?  
67  1  1  A  67  ASP  A  67  .  ?        ?     ?     ?  
68  1  1  A  68  ALA  A  68  .  ?        2     ?     ?  
69  1  1  A  69  ASP  A  69  .  ?        1     ?     ?  
70  1  1  A  70  ALA  A  70  .  ?        4     ?     ?  
71  1  1  A  71  LYS  A  71  .  ?        2     ?     ?  
72  1  1  A  72  ALA  A  72  .  ?        1     ?     ?  
73  1  1  A  73  LEU  A  73  .  ?        5     ?     ?  
74  1  1  A  74  ALA  A  74  .  ?        1     ?     ?  
75  1  1  A  75  ASP  A  75  .  ?        1     ?     ?  
76  1  1  A  76  TRP  A  76  .  ?        3     ?     ?  
77  1  1  A  77  ILE  A  77  .  ?        ?     ?     ?  
78  1  1  A  78  LEU  A  78  .  ?        2     ?     ?  
79  1  1  A  79  THR  A  79  .  ?        ?     ?     ?  
80  1  1  A  80  LEU  A  80  .  ?        3     ?     ?  
81  1  1  A  81  LYS  A  81  .  ?        ?     ?     ?  
82  1  2  B   .  HEC  A  82  .  ?        9     4     1  
#
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.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
 1   1  m-20          ?       ?  ?         6   8  1.04  11  0.74  molprobity  
 2   2  ?          76.8   111.0  Allowed   5   5  1.03   7  0.56  molprobity  
 3   3  OUTLIER  -169.3   -49.1  OUTLIER   4   8  1.04  11  0.74  molprobity  
 4   4  mt        -69.0   -51.3  Favored  11   8  0.80  11  0.97  molprobity  
 5   5  ?         -60.7   -21.9  Favored   5   5  1.01   7  0.55  molprobity  
 6   6  tttt      -90.1   -34.4  Favored  13   9  0.88  11  0.94  molprobity  
 7   7  mttp      -66.2   -30.0  Favored  13   9  0.79  11  0.87  molprobity  
 8   8  m-80     -100.6   -87.9  Allowed   6   8  0.89  11  0.86  molprobity  
 9   9  OUTLIER  -160.4   -22.8  Allowed   6   8  1.07  11  0.81  molprobity  
10  10  m         -41.4   -50.9  Favored   4   6  1.03   8  0.63  molprobity  
11  11  mm        -73.3   -25.2  Favored  11   8  0.87  11  0.85  molprobity  
12  12  ?         -44.5   -26.8  Allowed   5   5  1.03   7  0.56  molprobity  
13  13  m        -144.7    24.5  Allowed   4   6  0.93   8  0.77  molprobity  
14  14  m-70     -143.1    94.1  Favored   7  11  0.96  15  0.67  molprobity  
15  15  OUTLIER   -79.9  -163.0  Allowed   8   9  0.91  12  0.84  molprobity  
16  16  OUTLIER   -94.9   -45.4  Favored   9   7  0.81  10  0.84  molprobity  
17  17  tt0      -118.9   -29.9  Favored   6   9  1.61  12  0.86  molprobity  
18  18  OUTLIER  -105.0   162.8  Favored   7   7  0.79  10  0.87  molprobity  
19  19  OUTLIER  -132.1   165.7  Favored  13   9  0.77  11  0.76  molprobity  
20  20  OUTLIER  -125.2   -63.0  Allowed   9   7  0.91  10  0.76  molprobity  
21  21  t         -94.2   -53.8  Favored   9   7  0.82  10  0.90  molprobity  
22  22  ?        -109.4  -150.6  Favored   3   4  1.60   6  1.04  molprobity  
23  23  Cg_endo   -77.5   161.2  Favored   7   8  0.73  11  0.78  molprobity  
24  24  ?         -79.3   179.3  Favored   5   5  1.02   7  0.57  molprobity  
25  25  mt        -82.4   -44.9  Favored  11   8  0.77  11  0.97  molprobity  
26  26  ptmt      -53.2   -20.9  Favored  13   9  0.78  11  0.84  molprobity  
27  27  OUTLIER   -98.5   -62.9  Allowed   4   8  1.01  11  0.55  molprobity  
28  28  mt        -40.5   -32.9  Allowed  11   8  0.89  11  0.85  molprobity  
29  29  ?         -85.1   -40.8  Favored   5   5  0.97   7  0.58  molprobity  
30  30  ?         -86.6     2.5  Favored   5   5  0.99   7  0.55  molprobity  
31  31  OUTLIER   -90.0   -54.0  Favored  13   9  0.75  11  0.87  molprobity  
32  32  m-85     -126.0   -30.2  Favored   9  13  0.99  18  1.06  molprobity  
33  33  ?         -90.0    36.1  Allowed   5   5  1.11   7  0.58  molprobity  
34  34  t70      -115.5    -5.8  Favored   4   8  1.02  11  0.77  molprobity  
35  35  mmtm      -96.8   -96.2  Allowed  13   9  0.81  11  0.82  molprobity  
36  36  t0        -90.1  -137.6  Allowed   4   8  1.02  11  0.75  molprobity  
37  37  p-10      -92.4    40.1  Allowed   4   8  0.97  11  0.72  molprobity  
38  38  ?         -40.1   -25.9  OUTLIER   5   5  1.00   7  0.54  molprobity  
39  39  ?         -43.2   -43.2  Favored   5   5  1.01   7  0.57  molprobity  
40  40  OUTLIER   -76.2   -26.7  Favored   7   7  0.86  10  0.82  molprobity  
41  41  t80       -74.6   -69.1  Allowed   9  13  1.09  18  1.05  molprobity  
42  42  mt        -56.3   -13.5  Favored  11   8  0.91  11  1.11  molprobity  
43  43  ?         -58.6   -15.5  Favored   5   5  0.64   7  0.86  molprobity  
44  44  ?         -86.5   -21.7  Favored   3   4  1.50   5  0.86  molprobity  
45  45  mttt      -90.1   -35.6  Favored  13   9  0.81  11  0.84  molprobity  
46  46  mt        -50.9   -50.8  Favored  11   8  0.81  11  0.84  molprobity  
47  47  tttt      -85.4   -30.2  Favored  13   9  0.76  11  0.93  molprobity  
48  48  ?         -68.9    -7.0  Favored   3   4  1.47   5  1.02  molprobity  
49  49  ?          65.2   169.7  Favored   3   4  1.50   5  0.82  molprobity  
50  50  OUTLIER  -129.5   154.7  Favored   5   6  0.90   8  0.62  molprobity  
51  51  OUTLIER  -129.4   -56.4  Allowed   5   6  0.85   8  0.76  molprobity  
52  52  ?        -130.4    28.6  Favored   3   4  1.50   5  0.81  molprobity  
53  53  t         -84.0   -26.2  Favored   9   7  0.87  10  0.80  molprobity  
54  54  m95      -118.7   -64.2  Allowed  10  16  0.89  23  1.54  molprobity  
55  55  ?         141.7   -12.5  Favored   3   4  1.77   5  0.75  molprobity  
56  56  mp0       -80.0  -159.0  Allowed   8   9  0.89  12  0.88  molprobity  
57  57  OUTLIER   -79.7   153.2  Favored  11   8  0.84  12  1.01  molprobity  
58  58  Cg_endo   -68.5   117.9  Favored   7   8  0.77  11  0.69  molprobity  
59  59  ttp       -80.0   143.2  Favored   9   8  0.83  11  1.08  molprobity  
60  60  Cg_endo   -71.1   174.5  Favored   7   8  0.81  12  0.83  molprobity  
61  61  Cg_endo   -75.1    85.2  Allowed   7   8  0.78  11  0.70  molprobity  
62  62  p30      -123.3   110.6  Favored   6   8  0.91  11  0.87  molprobity  
63  63  OUTLIER   -71.4   -74.2  OUTLIER   9   7  0.88  10  0.80  molprobity  
64  64  OUTLIER  -149.8   -57.6  Allowed   6   8  0.85  11  0.86  molprobity  
65  65  t        -158.7   -85.2  OUTLIER   9   7  0.84  10  0.81  molprobity  
66  66  m        -138.9  -109.9  Allowed   5   6  0.87   8  0.69  molprobity  
67  67  m-20      -90.1   -79.8  Allowed   4   8  1.04  11  0.73  molprobity  
68  68  ?         -90.0   -46.5  Favored   5   5  1.01   7  0.56  molprobity  
69  69  m-20      -44.0   -26.7  Allowed   4   8  1.03  11  0.74  molprobity  
70  70  ?         -71.0   -49.4  Favored   5   5  0.98   7  0.57  molprobity  
71  71  tttt      -60.6   -47.1  Favored  13   9  0.82  11  0.84  molprobity  
72  72  ?         -43.2   -26.9  Allowed   5   5  1.01   7  0.59  molprobity  
73  73  mt        -77.5   -56.6  Favored  11   8  0.79  11  0.96  molprobity  
74  74  ?         -40.9   -28.6  Allowed   5   5  1.04   7  0.57  molprobity  
75  75  OUTLIER   -70.2   -53.9  Favored   4   8  1.05  11  0.74  molprobity  
76  76  t90       -60.9   -22.0  Favored  10  16  0.91  23  1.50  molprobity  
77  77  mt        -74.3   -34.7  Favored  11   8  0.84  11  0.82  molprobity  
78  78  OUTLIER   -82.8    -6.3  Favored  11   8  0.80  11  0.98  molprobity  
79  79  OUTLIER  -120.3    35.8  Favored   7   7  0.86  10  0.82  molprobity  
80  80  mt        -89.1    -2.3  Favored  11   8  0.81  11  0.97  molprobity  
81  81  mtpt          ?       ?  ?        13   9  0.65   8  0.95  molprobity  
82  82  ?             ?       ?  ?        30  26  1.33  18  1.06  mogul       
#
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   1  O      1  0.65  1.92  
  2   1  O      2  0.51  2.57  
  3   2  HB3    1  0.65  1.92  
  4   2  CB     2  0.51  2.57  
  5   4  CB     3  0.43  2.43  
  6   5  HB1    4  0.56  1.75  
  7   5  HB1    5  0.45  2.40  
  8   5  CB     6  0.48  2.39  
  9   5  CB     7  0.44  2.43  
 10   5  HB3    8  0.44  1.90  
 11   6  HG3    9  0.70  1.61  
 12   6  CG    10  0.55  2.31  
 13   8  ND2   11  0.61  2.10  
 14   8  ND2   12  0.43  2.81  
 15   9  O     13  0.78  1.78  
 16   9  O     14  0.47  2.53  
 17  10  HB2    4  0.56  1.75  
 18  10  HB2    6  0.48  2.39  
 19  10  C     14  0.47  2.53  
 20  10  CB     5  0.45  2.40  
 21  10  HA    15  0.45  2.42  
 22  10  O     16  0.42  2.14  
 23  11  HD13  17  0.77  1.78  
 24  11  HG21   9  0.70  1.61  
 25  11  HG21  10  0.55  2.31  
 26  11  CD1   18  0.49  2.56  
 27  11  HG12   8  0.44  1.90  
 28  11  HG12   7  0.44  2.43  
 29  11  O     19  0.41  2.57  
 30  12  C     19  0.41  2.57  
 31  13  HB3   20  0.43  2.43  
 32  13  HA    21  0.43  1.91  
 33  13  HA    22  0.41  2.45  
 34  14  O     17  0.77  1.78  
 35  14  O     18  0.49  2.56  
 36  14  CE1   23  0.52  2.40  
 37  14  CE1   24  0.51  2.94  
 38  14  ND1   25  0.44  2.80  
 39  14  HB2   16  0.42  2.14  
 40  15  CB    26  0.54  2.56  
 41  15  HB3   27  0.46  2.11  
 42  16  O     28  0.40  2.16  
 43  18  O     26  0.54  2.56  
 44  18  O     27  0.46  2.11  
 45  19  HB2   29  0.40  2.16  
 46  20  HG23  21  0.43  1.91  
 47  20  CG2   22  0.41  2.45  
 48  21  O     30  0.53  2.57  
 49  21  O     31  0.40  2.15  
 50  21  CG2   20  0.43  2.43  
 51  21  C     32  0.43  2.34  
 52  22  N     33  0.42  2.29  
 53  22  O     29  0.40  2.16  
 54  23  HB3   34  0.50  2.42  
 55  23  HG3   35  0.50  2.41  
 56  23  HG2   36  0.44  2.42  
 57  24  HB3   37  0.60  1.95  
 58  24  N     38  0.51  2.43  
 59  24  CA    39  0.49  2.60  
 60  24  CB    40  0.45  2.63  
 61  24  C     41  0.43  2.57  
 62  25  CD1   42  0.44  3.00  
 63  25  HB3   43  0.44  1.89  
 64  26  HB3   28  0.40  2.16  
 65  27  OD1   37  0.60  1.95  
 66  27  OD1   38  0.51  2.43  
 67  27  OD1   39  0.49  2.60  
 68  27  OD1   40  0.45  2.63  
 69  27  OD1   41  0.43  2.57  
 70  27  O     44  0.55  2.40  
 71  27  O     45  0.46  2.54  
 72  28  HD11  23  0.52  2.40  
 73  28  CD1   24  0.51  2.94  
 74  28  CD1   25  0.44  2.80  
 75  28  C     45  0.46  2.54  
 76  28  CG1   36  0.44  2.42  
 77  31  N     44  0.55  2.40  
 78  31  HD2   46  0.51  2.41  
 79  31  CD    47  0.48  2.96  
 80  31  HE3   48  0.43  2.48  
 81  31  CE    49  0.41  3.04  
 82  32  CB    50  0.69  2.16  
 83  32  HB2   51  0.61  1.72  
 84  32  HB2   52  0.48  2.38  
 85  32  HB3   53  0.41  1.89  
 86  33  HA    54  0.76  1.57  
 87  36  OD1   55  0.44  2.35  
 88  37  O     56  0.51  2.44  
 89  37  O     57  0.41  2.55  
 90  37  OD1   55  0.44  2.35  
 91  37  C     58  0.41  2.72  
 92  38  HB3   54  0.76  1.57  
 93  38  O     59  0.52  2.43  
 94  38  O     60  0.43  2.56  
 95  38  HB1   61  0.48  1.85  
 96  38  C     57  0.41  2.55  
 97  39  HB2   62  1.03  1.21  
 98  39  CB    63  0.83  2.03  
 99  39  N     56  0.51  2.44  
100  39  N     58  0.41  2.72  
101  39  C     60  0.43  2.56  
102  41  C     64  0.56  2.79  
103  41  CD1   64  0.56  2.79  
104  41  CD1   65  0.40  2.89  
105  41  N     59  0.52  2.43  
106  41  HD1   66  0.42  2.13  
107  42  HD11  50  0.69  2.16  
108  42  HD11  51  0.61  1.72  
109  42  HD11  53  0.41  1.89  
110  42  CD1   52  0.48  2.38  
111  42  HD12  61  0.48  1.85  
112  42  N     66  0.42  2.13  
113  42  N     65  0.40  2.89  
114  46  CG2   67  0.72  2.15  
115  46  CG2   68  0.52  2.57  
116  46  HG21  69  0.61  1.96  
117  46  HG21  70  0.58  1.74  
118  46  HG12  71  0.54  1.80  
119  46  HG22  72  0.52  2.04  
120  46  HG23  73  0.48  1.85  
121  54  CH2   46  0.51  2.41  
122  54  CH2   47  0.48  2.96  
123  54  CE3   34  0.50  2.42  
124  54  CD2   35  0.50  2.41  
125  54  CZ3   48  0.43  2.48  
126  54  CZ3   49  0.41  3.04  
127  56  CG    30  0.53  2.57  
128  56  HB3   31  0.40  2.15  
129  57  HG23  74  0.77  1.55  
130  57  CG2   75  0.47  2.36  
131  58  HD2   74  0.77  1.55  
132  58  HD2   75  0.47  2.36  
133  59  CG    76  0.50  2.37  
134  59  HB2   77  0.45  2.42  
135  59  HG2   78  0.44  1.89  
136  60  HD2   76  0.50  2.37  
137  60  HD2   78  0.44  1.89  
138  62  O     72  0.52  2.04  
139  62  OD1   79  0.52  2.42  
140  62  N     79  0.52  2.42  
141  63  O     69  0.61  1.96  
142  63  O     68  0.52  2.57  
143  64  O     80  0.54  2.02  
144  64  O     81  0.43  2.66  
145  64  CB    82  0.49  2.38  
146  64  HB3   83  0.45  2.40  
147  64  HB3   84  0.43  1.91  
148  65  HG22  11  0.61  2.10  
149  65  HG23  80  0.54  2.02  
150  65  HG23  85  0.48  1.84  
151  65  HG12  86  0.53  2.18  
152  65  CG2   81  0.43  2.66  
153  65  CG2   12  0.43  2.81  
154  66  N     86  0.53  2.18  
155  68  O     87  0.42  2.57  
156  68  O     88  0.40  2.54  
157  69  C     87  0.42  2.57  
158  70  HB1   82  0.49  2.38  
159  70  HB1   84  0.43  1.91  
160  70  CA    83  0.45  2.40  
161  70  N     88  0.40  2.54  
162  71  O     89  0.41  2.57  
163  71  O     90  0.41  2.53  
164  72  C     89  0.41  2.57  
165  73  HD12  85  0.48  1.84  
166  73  O     91  0.44  2.50  
167  73  O     92  0.44  2.55  
168  73  HD21   3  0.43  2.43  
169  73  N     90  0.41  2.53  
170  74  C     92  0.44  2.55  
171  75  N     91  0.44  2.50  
172  76  CZ2   93  1.02  1.89  
173  76  CE2   94  0.48  2.40  
174  76  CH2   42  0.44  3.00  
175  78  HD11  62  1.03  1.21  
176  78  HD11  63  0.83  2.03  
177  80  HD21  93  1.02  1.89  
178  80  HD21  94  0.48  2.40  
179  80  HD13  43  0.44  1.89  
180  82  HMC3  13  0.78  1.78  
181  82  HMB2  67  0.72  2.15  
182  82  HMB2  70  0.58  1.74  
183  82  HMB2  73  0.48  1.85  
184  82  HMA1  71  0.54  1.80  
185  82  C1D   77  0.45  2.42  
186  82  CHC   15  0.45  2.42  
187  82  HMD3  32  0.43  2.34  
188  82  HMD3  33  0.42  2.29  
#
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  82  C2B  C3B  1.37  1.40  801  0.01  -2.93  0.00  
2  82  C4B  C3B  1.38  1.43   30  0.02  -2.33  0.02  
3  82  C3C  C2C  1.37  1.40  801  0.01  -3.30  0.00  
4  82  C3C  C4C  1.38  1.43   30  0.02  -2.75  0.02  
#
_pdbx_vrpt_instance_mogul_angle_outliers.ordinal      1
_pdbx_vrpt_instance_mogul_angle_outliers.instance_id  82
_pdbx_vrpt_instance_mogul_angle_outliers.atom_1       CAD
_pdbx_vrpt_instance_mogul_angle_outliers.atom_2       CBD
_pdbx_vrpt_instance_mogul_angle_outliers.atom_3       CGD
_pdbx_vrpt_instance_mogul_angle_outliers.obsval       109.31
_pdbx_vrpt_instance_mogul_angle_outliers.mean         112.67
_pdbx_vrpt_instance_mogul_angle_outliers.numobs       28
_pdbx_vrpt_instance_mogul_angle_outliers.stdev        1.68
_pdbx_vrpt_instance_mogul_angle_outliers.Zscore       -2.00
_pdbx_vrpt_instance_mogul_angle_outliers.mindiff      0.00
#
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  percentiles  "20191225.v01 (using entries in the PDB archive December 25th 2019)"  N  
##
