Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
470206 | 2ajw RC | 6818 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ajw
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 69
_Distance_constraint_stats_list.Viol_count 235
_Distance_constraint_stats_list.Viol_total 313.687
_Distance_constraint_stats_list.Viol_max 0.209
_Distance_constraint_stats_list.Viol_rms 0.0305
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0114
_Distance_constraint_stats_list.Viol_average_violations_only 0.0667
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 1 GLY 1.374 0.102 17 0 "[ . 1 . 2]"
1 2 CYS 3.579 0.159 1 0 "[ . 1 . 2]"
1 3 CYS 1.806 0.159 1 0 "[ . 1 . 2]"
1 4 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 ASN 1.262 0.129 10 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 VAL 3.775 0.159 12 0 "[ . 1 . 2]"
1 8 CYS 2.171 0.120 1 0 "[ . 1 . 2]"
1 9 HIS 2.141 0.117 7 0 "[ . 1 . 2]"
1 10 LEU 1.458 0.117 7 0 "[ . 1 . 2]"
1 11 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 12 HIS 4.571 0.159 12 0 "[ . 1 . 2]"
1 13 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ASN 0.036 0.029 10 0 "[ . 1 . 2]"
1 15 LEU 2.057 0.146 19 0 "[ . 1 . 2]"
1 16 CYS 1.606 0.120 1 0 "[ . 1 . 2]"
1 17 GLY 0.932 0.108 18 0 "[ . 1 . 2]"
1 19 ALA 1.402 0.178 15 0 "[ . 1 . 2]"
1 20 ALA 2.300 0.209 7 0 "[ . 1 . 2]"
1 21 GLY 0.898 0.209 7 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 1 GLY HA2 1 2 CYS H 2.550 . 3.450 3.519 3.459 3.552 0.102 17 0 "[ . 1 . 2]" 1
2 1 1 GLY HA3 1 2 CYS H 2.550 . 3.450 2.722 2.381 2.957 . 0 0 "[ . 1 . 2]" 1
3 1 2 CYS H 1 3 CYS H 2.315 . 3.015 2.668 2.326 2.843 . 0 0 "[ . 1 . 2]" 1
4 1 2 CYS HA 1 3 CYS H 2.750 . 3.700 3.505 3.449 3.560 . 0 0 "[ . 1 . 2]" 1
5 1 2 CYS HA 1 5 ASN H 2.765 . 3.730 3.698 3.532 3.859 0.129 10 0 "[ . 1 . 2]" 1
6 1 2 CYS HB2 1 3 CYS H 2.750 . 3.700 3.780 3.698 3.859 0.159 1 0 "[ . 1 . 2]" 1
7 1 2 CYS HB3 1 3 CYS H 2.285 . 2.770 2.550 2.411 2.752 . 0 0 "[ . 1 . 2]" 1
8 1 3 CYS H 1 4 SER H 2.335 . 2.870 2.724 2.611 2.848 . 0 0 "[ . 1 . 2]" 1
9 1 3 CYS HA 1 5 ASN H 2.920 . 4.040 3.810 3.462 4.080 0.040 4 0 "[ . 1 . 2]" 1
10 1 3 CYS HB2 1 4 SER H 2.705 . 3.610 3.057 2.842 3.336 . 0 0 "[ . 1 . 2]" 1
11 1 3 CYS HB2 1 9 HIS HD2 3.015 . 4.230 4.059 3.710 4.309 0.079 19 0 "[ . 1 . 2]" 1
12 1 4 SER H 1 5 ASN H 2.300 . 2.800 2.530 2.425 2.607 . 0 0 "[ . 1 . 2]" 1
13 1 5 ASN H 1 9 HIS HB2 3.590 . 5.380 4.299 4.071 4.834 . 0 0 "[ . 1 . 2]" 1
14 1 5 ASN HA 1 6 PRO HD2 2.425 . 3.050 2.218 1.865 2.501 . 0 0 "[ . 1 . 2]" 1
15 1 5 ASN HA 1 6 PRO HD3 2.425 . 3.050 2.207 1.922 2.555 . 0 0 "[ . 1 . 2]" 1
16 1 5 ASN HB2 1 9 HIS H 2.795 . 3.790 3.816 3.746 3.855 0.065 10 0 "[ . 1 . 2]" 1
17 1 6 PRO HA 1 9 HIS HB2 2.905 . 4.010 3.493 3.169 3.700 . 0 0 "[ . 1 . 2]" 1
18 1 6 PRO QD 1 7 VAL H 3.395 . 4.990 2.912 2.689 3.174 . 0 0 "[ . 1 . 2]" 1
19 1 6 PRO HD2 1 7 VAL H 3.650 . 5.500 2.982 2.730 3.286 . 0 0 "[ . 1 . 2]" 1
20 1 6 PRO HD3 1 7 VAL H 3.650 . 5.500 4.113 4.033 4.198 . 0 0 "[ . 1 . 2]" 1
21 1 7 VAL H 1 8 CYS H 2.210 . 2.620 2.692 2.644 2.734 0.114 19 0 "[ . 1 . 2]" 1
22 1 7 VAL HA 1 10 LEU H 2.905 . 4.010 3.727 3.624 3.852 . 0 0 "[ . 1 . 2]" 1
23 1 7 VAL HA 1 10 LEU QB 3.485 . 5.170 3.128 2.899 3.493 . 0 0 "[ . 1 . 2]" 1
24 1 7 VAL HB 1 8 CYS H 2.315 . 2.830 2.259 2.156 2.363 . 0 0 "[ . 1 . 2]" 1
25 1 7 VAL HB 1 12 HIS HD2 3.650 . 5.500 5.616 5.566 5.659 0.159 12 0 "[ . 1 . 2]" 1
26 1 7 VAL QG 1 8 CYS H 3.560 . 5.320 3.103 3.051 3.152 . 0 0 "[ . 1 . 2]" 1
27 1 7 VAL QG 1 11 GLU H 3.950 . 6.100 3.699 3.460 3.816 . 0 0 "[ . 1 . 2]" 1
28 1 7 VAL QG 1 12 HIS HD2 4.325 . 6.850 4.796 4.624 5.012 . 0 0 "[ . 1 . 2]" 1
29 1 7 VAL MG1 1 8 CYS H 3.900 . 6.000 3.515 3.432 3.622 . 0 0 "[ . 1 . 2]" 1
30 1 7 VAL MG2 1 8 CYS H 3.900 . 6.000 3.456 3.362 3.548 . 0 0 "[ . 1 . 2]" 1
31 1 8 CYS H 1 9 HIS H 2.610 . 3.420 2.734 2.694 2.789 . 0 0 "[ . 1 . 2]" 1
32 1 8 CYS HA 1 11 GLU H 3.000 . 4.200 3.810 3.726 3.952 . 0 0 "[ . 1 . 2]" 1
33 1 8 CYS HA 1 12 HIS HD2 2.270 . 2.740 1.840 1.790 2.010 0.010 11 0 "[ . 1 . 2]" 1
34 1 8 CYS QB 1 12 HIS HD2 3.235 . 4.670 3.370 3.185 3.535 . 0 0 "[ . 1 . 2]" 1
35 1 8 CYS QB 1 16 CYS HB3 4.090 . 6.380 6.275 4.892 6.500 0.120 1 0 "[ . 1 . 2]" 1
36 1 9 HIS H 1 10 LEU H 2.750 . 3.700 2.756 2.696 2.840 . 0 0 "[ . 1 . 2]" 1
37 1 9 HIS HB3 1 10 LEU H 2.100 . 2.400 2.468 2.409 2.517 0.117 7 0 "[ . 1 . 2]" 1
38 1 10 LEU H 1 11 GLU H 2.315 . 2.830 2.658 2.550 2.767 . 0 0 "[ . 1 . 2]" 1
39 1 10 LEU HA 1 11 GLU H 0.000 . 3.700 3.558 3.546 3.575 . 0 0 "[ . 1 . 2]" 1
40 1 10 LEU HA 1 12 HIS H 3.295 . 4.790 4.581 4.008 4.839 0.049 7 0 "[ . 1 . 2]" 1
41 1 10 LEU QB 1 11 GLU H 3.050 . 4.300 2.390 2.254 2.557 . 0 0 "[ . 1 . 2]" 1
42 1 10 LEU QD 1 11 GLU H 4.715 . 7.630 3.775 3.201 3.972 . 0 0 "[ . 1 . 2]" 1
43 1 11 GLU HB2 1 12 HIS H 3.075 . 4.350 3.848 3.756 4.058 . 0 0 "[ . 1 . 2]" 1
44 1 11 GLU HB3 1 12 HIS H 2.905 . 4.010 2.529 2.357 2.945 . 0 0 "[ . 1 . 2]" 1
45 1 11 GLU QG 1 12 HIS H 3.590 . 5.380 3.550 2.702 3.931 . 0 0 "[ . 1 . 2]" 1
46 1 12 HIS HA 1 13 SER H 2.455 . 3.110 2.693 2.514 2.759 . 0 0 "[ . 1 . 2]" 1
47 1 12 HIS HA 1 14 ASN H 2.610 . 3.420 3.253 3.044 3.449 0.029 10 0 "[ . 1 . 2]" 1
48 1 12 HIS HB2 1 15 LEU H 2.920 . 4.040 4.143 4.062 4.186 0.146 19 0 "[ . 1 . 2]" 1
49 1 12 HIS HB2 1 15 LEU HB2 3.650 . 5.500 3.220 2.912 3.895 . 0 0 "[ . 1 . 2]" 1
50 1 12 HIS HB3 1 15 LEU HB2 3.340 . 4.880 2.385 1.894 2.960 . 0 0 "[ . 1 . 2]" 1
51 1 12 HIS HB3 1 15 LEU HB3 3.340 . 4.880 3.959 3.447 4.679 . 0 0 "[ . 1 . 2]" 1
52 1 12 HIS HB3 1 15 LEU HG 3.370 . 4.940 3.316 2.499 4.919 . 0 0 "[ . 1 . 2]" 1
53 1 13 SER H 1 14 ASN H 2.300 . 2.800 2.672 2.482 2.775 . 0 0 "[ . 1 . 2]" 1
54 1 13 SER QB 1 14 ASN H 3.095 . 4.390 2.990 2.681 3.360 . 0 0 "[ . 1 . 2]" 1
55 1 13 SER QB 1 16 CYS H 3.700 . 5.600 4.942 4.738 5.169 . 0 0 "[ . 1 . 2]" 1
56 1 14 ASN H 1 15 LEU H 2.365 . 2.930 2.634 2.557 2.730 . 0 0 "[ . 1 . 2]" 1
57 1 15 LEU H 1 16 CYS H 2.285 . 2.770 2.362 2.076 2.567 . 0 0 "[ . 1 . 2]" 1
58 1 15 LEU HA 1 16 CYS H 2.690 . 3.580 3.517 3.449 3.554 . 0 0 "[ . 1 . 2]" 1
59 1 15 LEU HB2 1 16 CYS H 2.875 . 3.950 2.529 2.320 2.849 . 0 0 "[ . 1 . 2]" 1
60 1 15 LEU HB3 1 16 CYS H 2.875 . 3.950 3.540 3.279 3.876 . 0 0 "[ . 1 . 2]" 1
61 1 15 LEU QD 1 16 CYS H 4.125 . 6.450 3.824 3.417 4.147 . 0 0 "[ . 1 . 2]" 1
62 1 16 CYS H 1 17 GLY H 2.485 . 3.170 3.204 3.002 3.278 0.108 18 0 "[ . 1 . 2]" 1
63 1 16 CYS HA 1 17 GLY H 0.000 . 3.000 2.744 2.626 2.858 . 0 0 "[ . 1 . 2]" 1
64 1 16 CYS HB2 1 17 GLY H 0.000 . 4.500 4.304 4.179 4.438 . 0 0 "[ . 1 . 2]" 1
65 1 16 CYS HB3 1 17 GLY H 3.170 . 4.540 4.378 4.318 4.450 . 0 0 "[ . 1 . 2]" 1
66 1 19 ALA H 1 20 ALA H 2.240 . 2.680 2.611 2.259 2.858 0.178 15 0 "[ . 1 . 2]" 1
67 1 19 ALA HA 1 20 ALA H 2.610 . 3.420 3.074 2.662 3.531 0.111 10 0 "[ . 1 . 2]" 1
68 1 20 ALA H 1 21 GLY H 2.240 . 2.680 2.581 2.085 2.842 0.162 11 0 "[ . 1 . 2]" 1
69 1 20 ALA HA 1 21 GLY H 2.470 . 3.140 2.812 2.558 3.349 0.209 7 0 "[ . 1 . 2]" 1
stop_
save_