data_1AQA

_pdbx_vrpt_database.id    PDB
_pdbx_vrpt_database.code  1AQA
#
_pdbx_vrpt_exptl.ordinal  1
_pdbx_vrpt_exptl.method   nmr
#
_pdbx_vrpt_summary.entry_id                    1AQA
_pdbx_vrpt_summary.PDB_deposition_date         1997-07-28
_pdbx_vrpt_summary.PDB_revision_number         4
_pdbx_vrpt_summary.PDB_revision_date           2022-02-16
_pdbx_vrpt_summary.report_creation_date        2022-02-08:00:16
_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      "CYTOCHROME B5"  
2  non-polymer  "PROTOPORPHYRIN IX CONTAINING FE"  
#
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  1.00  0.57   699   942  
2  1  2  B  A     ?     ?     ?     ?  
#
_pdbx_vrpt_summary_geometry.ordinal                                    1
_pdbx_vrpt_summary_geometry.percent_ramachandran_outliers_full_length  6.10
_pdbx_vrpt_summary_geometry.percent_rotamer_outliers_full_length       12.16
_pdbx_vrpt_summary_geometry.clashscore_full_length                     2.84
_pdbx_vrpt_summary_geometry.num_H_reduce                               681
_pdbx_vrpt_summary_geometry.num_bonds_RMSZ                             699
_pdbx_vrpt_summary_geometry.bonds_RMSZ                                 0.57
_pdbx_vrpt_summary_geometry.num_angles_RMSZ                            942
_pdbx_vrpt_summary_geometry.angles_RMSZ                                1.00
#
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_angle_outliers
_pdbx_vrpt_model_instance.count_mogul_torsion_outliers
 1  1  1  A   5  LYS  A   5  .  ?        ?     ?     ?  
 2  1  1  A   6  TYR  A   6  .  ?        ?     ?     ?  
 3  1  1  A   7  TYR  A   7  .  ?        ?     ?     ?  
 4  1  1  A   8  THR  A   8  .  ?        ?     ?     ?  
 5  1  1  A   9  LEU  A   9  .  ?        ?     ?     ?  
 6  1  1  A  10  GLU  A  10  .  ?        ?     ?     ?  
 7  1  1  A  11  GLU  A  11  .  ?        ?     ?     ?  
 8  1  1  A  12  ILE  A  12  .  ?        ?     ?     ?  
 9  1  1  A  13  GLN  A  13  .  ?        ?     ?     ?  
10  1  1  A  14  LYS  A  14  .  ?        ?     ?     ?  
11  1  1  A  15  HIS  A  15  .  ?        ?     ?     ?  
12  1  1  A  16  LYS  A  16  .  ?        1     ?     ?  
13  1  1  A  17  ASP  A  17  .  ?        ?     ?     ?  
14  1  1  A  18  SER  A  18  .  ?        ?     ?     ?  
15  1  1  A  19  LYS  A  19  .  ?        ?     ?     ?  
16  1  1  A  20  SER  A  20  .  ?        ?     ?     ?  
17  1  1  A  21  THR  A  21  .  ?        2     ?     ?  
18  1  1  A  22  TRP  A  22  .  ?        ?     ?     ?  
19  1  1  A  23  VAL  A  23  .  ?        ?     ?     ?  
20  1  1  A  24  ILE  A  24  .  ?        ?     ?     ?  
21  1  1  A  25  LEU  A  25  .  ?        ?     ?     ?  
22  1  1  A  26  HIS  A  26  .  ?        ?     ?     ?  
23  1  1  A  27  HIS  A  27  .  ?        ?     ?     ?  
24  1  1  A  28  LYS  A  28  .  ?        ?     ?     ?  
25  1  1  A  29  VAL  A  29  .  ?        ?     ?     ?  
26  1  1  A  30  TYR  A  30  .  ?        ?     ?     ?  
27  1  1  A  31  ASP  A  31  .  ?        ?     ?     ?  
28  1  1  A  32  LEU  A  32  .  ?        ?     ?     ?  
29  1  1  A  33  THR  A  33  .  ?        ?     ?     ?  
30  1  1  A  34  LYS  A  34  .  ?        ?     ?     ?  
31  1  1  A  35  PHE  A  35  .  ?        ?     ?     ?  
32  1  1  A  36  LEU  A  36  .  ?        1     ?     ?  
33  1  1  A  37  GLU  A  37  .  ?        ?     ?     ?  
34  1  1  A  38  GLU  A  38  .  ?        ?     ?     ?  
35  1  1  A  39  HIS  A  39  .  ?        ?     ?     ?  
36  1  1  A  40  PRO  A  40  .  ?        ?     ?     ?  
37  1  1  A  41  GLY  A  41  .  ?        ?     ?     ?  
38  1  1  A  42  GLY  A  42  .  ?        ?     ?     ?  
39  1  1  A  43  GLU  A  43  .  ?        ?     ?     ?  
40  1  1  A  44  GLU  A  44  .  ?        ?     ?     ?  
41  1  1  A  45  VAL  A  45  .  ?        ?     ?     ?  
42  1  1  A  46  LEU  A  46  .  ?        ?     ?     ?  
43  1  1  A  47  ARG  A  47  .  ?        ?     ?     ?  
44  1  1  A  48  GLU  A  48  .  ?        ?     ?     ?  
45  1  1  A  49  GLN  A  49  .  ?        ?     ?     ?  
46  1  1  A  50  ALA  A  50  .  ?        ?     ?     ?  
47  1  1  A  51  GLY  A  51  .  ?        ?     ?     ?  
48  1  1  A  52  GLY  A  52  .  ?        ?     ?     ?  
49  1  1  A  53  ASP  A  53  .  ?        ?     ?     ?  
50  1  1  A  54  ALA  A  54  .  ?        ?     ?     ?  
51  1  1  A  55  THR  A  55  .  ?        ?     ?     ?  
52  1  1  A  56  GLU  A  56  .  ?        ?     ?     ?  
53  1  1  A  57  ASN  A  57  .  ?        ?     ?     ?  
54  1  1  A  58  PHE  A  58  .  ?        ?     ?     ?  
55  1  1  A  59  GLU  A  59  .  ?        ?     ?     ?  
56  1  1  A  60  ASP  A  60  .  ?        ?     ?     ?  
57  1  1  A  61  VAL  A  61  .  ?        ?     ?     ?  
58  1  1  A  62  GLY  A  62  .  ?        ?     ?     ?  
59  1  1  A  63  HIS  A  63  .  ?        1     ?     ?  
60  1  1  A  64  SER  A  64  .  ?        ?     ?     ?  
61  1  1  A  65  THR  A  65  .  ?        ?     ?     ?  
62  1  1  A  66  ASP  A  66  .  ?        ?     ?     ?  
63  1  1  A  67  ALA  A  67  .  ?        ?     ?     ?  
64  1  1  A  68  ARG  A  68  .  ?        ?     ?     ?  
65  1  1  A  69  GLU  A  69  .  ?        ?     ?     ?  
66  1  1  A  70  LEU  A  70  .  ?        1     ?     ?  
67  1  1  A  71  SER  A  71  .  ?        1     ?     ?  
68  1  1  A  72  LYS  A  72  .  ?        ?     ?     ?  
69  1  1  A  73  THR  A  73  .  ?        ?     ?     ?  
70  1  1  A  74  TYR  A  74  .  ?        ?     ?     ?  
71  1  1  A  75  ILE  A  75  .  ?        ?     ?     ?  
72  1  1  A  76  ILE  A  76  .  ?        ?     ?     ?  
73  1  1  A  77  GLY  A  77  .  ?        ?     ?     ?  
74  1  1  A  78  GLU  A  78  .  ?        ?     ?     ?  
75  1  1  A  79  LEU  A  79  .  ?        ?     ?     ?  
76  1  1  A  80  HIS  A  80  .  ?        ?     ?     ?  
77  1  1  A  81  PRO  A  81  .  ?        ?     ?     ?  
78  1  1  A  82  ASP  A  82  .  ?        ?     ?     ?  
79  1  1  A  83  ASP  A  83  .  ?        ?     ?     ?  
80  1  1  A  84  ARG  A  84  .  ?        ?     ?     ?  
81  1  1  A  85  SER  A  85  .  ?        ?     ?     ?  
82  1  1  A  86  LYS  A  86  .  ?        ?     ?     ?  
83  1  1  A  87  ILE  A  87  .  ?        ?     ?     ?  
84  1  1  A  88  ALA  A  88  .  ?        ?     ?     ?  
85  1  2  B   .  HEM  A  95  .  A        1     4     2  
#
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  tttt          ?       ?  ?        12   9  0.54  11  0.76  molprobity  
 2   2  m-85      -91.4   155.5  Favored   9  13  1.10  18  1.04  molprobity  
 3   3  m-85     -143.7   152.2  Favored   9  13  1.05  18  1.03  molprobity  
 4   4  p         -99.9   153.8  Favored   7   7  0.36  10  0.76  molprobity  
 5   5  tp        -47.3   -35.4  Favored  11   8  0.37  11  0.79  molprobity  
 6   6  tt0       -54.1   -61.8  Favored   6   9  0.43  12  0.89  molprobity  
 7   7  tp10      -60.9   -44.4  Favored   6   9  0.39  12  0.65  molprobity  
 8   8  mm        -50.3   -62.1  Allowed  11   8  0.29  11  0.85  molprobity  
 9   9  tt0       -50.9   -42.0  Favored   8   9  0.41  12  0.56  molprobity  
10  10  mttt      -56.0   -47.4  Favored  13   9  0.46  11  0.62  molprobity  
11  11  m170      -80.9    64.5  Favored   7  11  0.61  15  0.75  molprobity  
12  12  mttt      -83.2   -56.5  Favored  13   9  0.53  11  0.76  molprobity  
13  13  p-10     -164.9   146.3  Favored   4   8  0.34  11  1.17  molprobity  
14  14  t          78.8    94.9  Allowed   5   6  0.43   8  1.12  molprobity  
15  15  OUTLIER    77.0    -8.5  Allowed  13   9  0.54  11  0.94  molprobity  
16  16  m        -157.6   100.2  Allowed   5   6  0.27   8  0.68  molprobity  
17  17  m        -136.7    82.6  Allowed   7   7  0.40  10  0.97  molprobity  
18  18  m0       -101.5   159.0  Favored  10  16  0.90  23  1.50  molprobity  
19  19  m        -140.7   138.1  Favored   9   7  0.33  10  1.17  molprobity  
20  20  mt        -91.3    99.1  Favored  11   8  0.27  11  0.88  molprobity  
21  21  mt       -107.9   107.3  Favored  11   8  0.31  11  0.71  molprobity  
22  22  t60        56.9    49.3  Favored   7  11  0.47  15  1.03  molprobity  
23  23  m80        52.2    63.1  Favored   7  11  0.44  15  0.79  molprobity  
24  24  mttt     -167.4   121.9  Allowed  13   9  0.63  11  1.01  molprobity  
25  25  t         -85.9   121.2  Favored   9   7  0.40  10  0.79  molprobity  
26  26  m-85     -111.5   134.2  Favored   9  13  0.99  18  1.42  molprobity  
27  27  OUTLIER   -71.4   143.6  Favored   4   8  0.19  11  1.24  molprobity  
28  28  pp       -139.9    33.5  Allowed  11   8  0.35  11  1.45  molprobity  
29  29  t         -64.9    57.3  OUTLIER   7   7  0.57  10  0.82  molprobity  
30  30  OUTLIER  -174.2   -51.1  OUTLIER  13   9  0.54  11  1.07  molprobity  
31  31  t80       -55.4   -24.9  Favored   9  12  1.07  16  0.88  molprobity  
32  32  mt        -34.4   -49.7  Allowed  11   8  0.30  11  0.75  molprobity  
33  33  tt0       -74.0   -22.1  Favored   6   9  0.46  12  1.08  molprobity  
34  34  tt0      -100.3   -41.3  Favored   6   9  0.33  12  1.19  molprobity  
35  35  t-80      -50.2   137.8  Favored   7  11  0.58  16  0.68  molprobity  
36  36  Cg_endo   -61.5   -24.9  Favored   7   8  0.63  11  0.98  molprobity  
37  37  ?         -92.8     8.3  Favored   3   4  0.79   5  0.78  molprobity  
38  38  ?          57.4  -160.3  Favored   3   4  0.48   5  0.81  molprobity  
39  39  pt-20     -68.1   -54.6  Favored   6   9  0.50  12  1.09  molprobity  
40  40  mt-10     -29.0   -65.1  Allowed   6   9  0.47  12  0.85  molprobity  
41  41  m         -58.7   -38.0  Favored   9   7  0.30  10  0.62  molprobity  
42  42  mt        -69.3   -56.8  Favored  11   8  0.33  11  0.79  molprobity  
43  43  ttt180    -50.6   -52.0  Favored  13  11  0.62  14  1.55  molprobity  
44  44  pt-20     -64.3   -17.2  Favored   6   9  0.42  12  0.88  molprobity  
45  45  tp60     -111.7     4.5  Favored   8   9  0.38  12  0.55  molprobity  
46  46  ?         -79.0   151.6  Favored   5   5  0.36   7  0.89  molprobity  
47  47  ?          47.4    43.3  Favored   3   4  0.61   5  0.56  molprobity  
48  48  ?        -145.4   169.8  Favored   3   4  0.46   5  1.35  molprobity  
49  49  p-10      -77.6    55.6  Allowed   4   8  0.38  11  1.01  molprobity  
50  50  ?         -66.3   -18.3  Favored   5   5  0.39   7  1.26  molprobity  
51  51  m         -17.5   -59.9  OUTLIER   7   7  0.41  10  0.81  molprobity  
52  52  mt-10     -75.4   -62.3  Allowed   6   9  0.61  12  1.06  molprobity  
53  53  t30       -64.2   -12.3  Favored   6   8  0.52  11  0.57  molprobity  
54  54  t80       -74.9   -71.9  Allowed   9  12  1.11  16  1.11  molprobity  
55  55  pt-20     -79.1   -23.2  Favored   6   9  0.42  12  1.47  molprobity  
56  56  t70       -76.7    -4.1  Favored   4   8  0.26  11  1.02  molprobity  
57  57  OUTLIER   -78.9     7.3  Allowed   9   7  0.51  10  1.24  molprobity  
58  58  ?          73.2    33.6  Favored   3   4  0.47   5  0.51  molprobity  
59  59  m80       -65.1   138.3  Favored   7  11  0.59  15  0.56  molprobity  
60  60  m         -69.2   146.1  Favored   5   6  0.23   8  0.71  molprobity  
61  61  m         -44.5   -38.5  Favored   7   7  0.30  10  0.87  molprobity  
62  62  OUTLIER   -43.7   -52.3  Favored   4   8  0.34  11  1.11  molprobity  
63  63  ?         -64.5   -24.9  Favored   5   5  0.25   7  0.51  molprobity  
64  64  ttt180    -81.4   -41.7  Favored  13  11  0.68  14  1.05  molprobity  
65  65  OUTLIER   -67.0   -45.1  Favored   6   9  0.48  12  1.19  molprobity  
66  66  OUTLIER   -58.9   -25.4  Favored  11   8  0.43  11  1.22  molprobity  
67  67  p         -59.2   -40.9  Favored   5   6  0.42   8  1.27  molprobity  
68  68  OUTLIER   -80.9    16.3  Allowed  13   9  0.59  11  1.36  molprobity  
69  69  OUTLIER   -85.8   -35.9  Favored   7   7  0.44  10  0.59  molprobity  
70  70  m-85      -80.2   -83.9  Allowed   9  13  1.10  18  1.02  molprobity  
71  71  mt         55.3    97.0  OUTLIER  11   8  0.27  11  0.49  molprobity  
72  72  pt        -91.1   -20.4  Favored  11   8  0.43  11  0.79  molprobity  
73  73  ?        -172.6  -175.9  Favored   3   4  0.60   5  0.90  molprobity  
74  74  mt-10    -103.8   -84.6  Allowed   6   9  0.47  12  1.37  molprobity  
75  75  tp        169.2   162.0  Allowed  11   8  0.31  11  1.36  molprobity  
76  76  t-80      -57.8   139.1  Favored   7  11  0.52  16  0.74  molprobity  
77  77  Cg_endo   -74.8    62.9  Favored   7   8  0.64  11  1.01  molprobity  
78  78  t70      -150.7   -53.1  Allowed   4   8  0.27  11  1.10  molprobity  
79  79  m-20      -52.0   -30.4  Favored   4   8  0.23  11  0.92  molprobity  
80  80  ttt-85    -40.1   -25.4  OUTLIER  13  11  0.68  14  1.07  molprobity  
81  81  t        -110.3     5.9  Favored   5   6  0.32   8  0.66  molprobity  
82  82  mmtt      -84.4   -46.9  Favored  13   9  0.51  11  0.86  molprobity  
83  83  mp        -63.0   101.6  Allowed  11   8  0.24  11  1.10  molprobity  
84  84  ?             ?       ?  ?         5   4  0.31   4  0.60  molprobity  
85  85  ?             ?       ?  ?        30  27  0.89  17  1.62  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  12  O     1  0.41  2.16  
2  17  HG21  2  0.49  1.83  
3  17  HG23  1  0.41  2.16  
4  32  HD11  2  0.49  1.83  
5  59  CE1   3  0.42  2.87  
6  66  HD13  4  0.64  2.07  
7  67  N     4  0.64  2.07  
8  85  NC    3  0.42  2.87  
#
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  85  C3B  C4B  NB   106.17  109.21   23  1.29  -2.35  0.71  
2  85  C2C  C3C  C4C  109.67  106.90   24  0.70   3.97  1.55  
3  85  C3C  C4C  NC   105.73  110.94   20  1.89  -2.76  1.70  
4  85  CBD  CAD  C3D  117.09  112.48  182  1.84   2.50  0.01  
#
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  85  C2D  C3D  CAD  CBD    41.33  48.92  40  13.78  24.55  0.00  
2  85  C4D  C3D  CAD  CBD  -140.52  50.75  40  13.99  25.03  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  
##
