Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
430776 | 2jp5 RC | 15218 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2jp5
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 57
_Distance_constraint_stats_list.Viol_count 769
_Distance_constraint_stats_list.Viol_total 12672.211
_Distance_constraint_stats_list.Viol_max 2.679
_Distance_constraint_stats_list.Viol_rms 0.7023
_Distance_constraint_stats_list.Viol_average_all_restraints 0.5558
_Distance_constraint_stats_list.Viol_average_violations_only 0.8239
_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 ALA 14.937 0.808 16 20 [*****-*********+****]
1 2 THR 52.591 1.200 16 20 [***************+****]
1 3 TRP 472.928 2.679 8 20 [*****-*+************]
1 4 LEU 283.967 2.359 8 20 [*******+************]
1 5 PRO 118.025 2.235 8 20 [*******+************]
1 6 PRO 74.341 1.289 12 20 [*****-*****+********]
1 7 ARG 48.909 1.317 20 20 [*****-*************+]
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 ALA HA 1 1 ALA MB . . 2.060 2.123 2.107 2.151 0.091 20 0 "[ . 1 . 2]" 1
2 1 1 ALA HA 1 2 THR MG . . 2.060 2.743 2.694 2.868 0.808 16 20 [*****-*********+****] 1
3 1 2 THR HA 1 2 THR HB . . 2.560 2.367 2.356 2.375 . 0 0 "[ . 1 . 2]" 1
4 1 2 THR HA 1 2 THR MG . . 2.060 2.700 2.685 2.707 0.647 19 20 [***************-**+*] 1
5 1 2 THR HA 1 3 TRP H . . 2.510 2.510 2.501 2.516 0.006 19 0 "[ . 1 . 2]" 1
6 1 2 THR HB 1 2 THR MG . . 2.080 2.173 2.153 2.179 0.099 1 0 "[ . 1 . 2]" 1
7 1 2 THR HB 1 3 TRP H . . 2.610 2.630 2.613 2.649 0.039 19 0 "[ . 1 . 2]" 1
8 1 2 THR MG 1 3 TRP H . . 2.890 4.080 4.071 4.090 1.200 16 20 [******-********+****] 1
9 1 3 TRP H 1 3 TRP QB . . 2.280 2.836 2.806 2.863 0.583 15 20 [*****-********+*****] 1
10 1 3 TRP H 1 4 LEU H . . 2.220 3.379 3.343 3.422 1.202 6 20 [*****+********-*****] 1
11 1 3 TRP H 1 4 LEU HA . . 3.500 5.235 5.205 5.269 1.769 6 20 [*****+********-*****] 1
12 1 3 TRP H 1 4 LEU QB . . 3.500 5.481 5.443 5.533 2.033 8 20 [*******+******-*****] 1
13 1 3 TRP H 1 4 LEU QD . . 3.500 2.608 2.540 2.673 . 0 0 "[ . 1 . 2]" 1
14 1 3 TRP H 1 4 LEU HG . . 3.300 4.315 4.266 4.401 1.101 8 20 [*******+******-*****] 1
15 1 3 TRP HA 1 3 TRP QB . . 2.170 2.175 2.172 2.177 0.007 5 0 "[ . 1 . 2]" 1
16 1 3 TRP HA 1 3 TRP HD1 . . 2.240 4.909 4.907 4.919 2.679 8 20 [*******+*****-******] 1
17 1 3 TRP HA 1 3 TRP HE3 . . 2.330 2.326 2.323 2.327 . 0 0 "[ . 1 . 2]" 1
18 1 3 TRP HA 1 4 LEU H . . 2.400 2.346 2.345 2.348 . 0 0 "[ . 1 . 2]" 1
19 1 3 TRP HA 1 4 LEU HA . . 3.500 4.466 4.464 4.470 0.970 8 20 [*******+**-*********] 1
20 1 3 TRP HA 1 4 LEU HG . . 3.500 4.066 4.060 4.067 0.567 19 20 [*******-**********+*] 1
21 1 3 TRP QB 1 3 TRP HD1 . . 2.360 2.545 2.543 2.545 0.185 13 0 "[ . 1 . 2]" 1
22 1 3 TRP QB 1 3 TRP HE3 . . 2.300 2.965 2.963 2.983 0.683 8 20 [*******+-***********] 1
23 1 3 TRP QB 1 4 LEU H . . 2.690 4.079 4.077 4.080 1.390 5 20 [****+**-************] 1
24 1 3 TRP QB 1 4 LEU QB . . 3.500 5.854 5.853 5.859 2.359 8 20 [*******+*-**********] 1
25 1 3 TRP QB 1 4 LEU HG . . 3.500 5.641 5.640 5.650 2.150 8 20 [*****-*+************] 1
26 1 3 TRP HE1 1 5 PRO HA . . 3.500 5.712 5.710 5.735 2.235 8 20 [-******+************] 1
27 1 3 TRP HH2 1 5 PRO HA . . 2.610 2.724 2.720 2.762 0.152 8 0 "[ . 1 . 2]" 1
28 1 3 TRP HH2 1 5 PRO QB . . 2.960 2.929 2.898 3.486 0.526 8 1 "[ . + 1 . 2]" 1
29 1 3 TRP HH2 1 6 PRO QD . . 3.300 2.508 2.235 2.679 . 0 0 "[ . 1 . 2]" 1
30 1 3 TRP HZ2 1 5 PRO HA . . 2.370 3.865 3.864 3.867 1.497 16 20 [***************+*-**] 1
31 1 3 TRP HZ2 1 6 PRO QD . . 3.300 4.220 4.001 4.555 1.255 10 20 [*******-*+**********] 1
32 1 3 TRP HZ3 1 5 PRO HA . . 2.800 3.081 3.072 3.213 0.413 8 0 "[ . 1 . 2]" 1
33 1 4 LEU H 1 4 LEU HA . . 2.650 2.903 2.899 2.905 0.255 17 0 "[ . 1 . 2]" 1
34 1 4 LEU H 1 4 LEU QB . . 2.430 2.846 2.841 2.847 0.417 9 0 "[ . 1 . 2]" 1
35 1 4 LEU H 1 4 LEU HG . . 2.020 2.006 1.994 2.008 . 0 0 "[ . 1 . 2]" 1
36 1 4 LEU HA 1 4 LEU QB . . 2.380 2.161 2.160 2.162 . 0 0 "[ . 1 . 2]" 1
37 1 4 LEU HA 1 4 LEU QD . . 2.210 2.315 2.260 2.395 0.185 10 0 "[ . 1 . 2]" 1
38 1 4 LEU HA 1 5 PRO QD . . 2.400 1.864 1.837 1.866 . 0 0 "[ . 1 . 2]" 1
39 1 4 LEU QB 1 5 PRO QD . . 3.290 3.070 2.744 3.088 . 0 0 "[ . 1 . 2]" 1
40 1 4 LEU QD 1 5 PRO QD . . 3.340 3.459 3.435 3.497 0.157 14 0 "[ . 1 . 2]" 1
41 1 5 PRO HA 1 5 PRO QG . . 2.950 3.496 3.495 3.497 0.547 10 20 [*********+********-*] 1
42 1 5 PRO HA 1 6 PRO QD . . 2.400 1.873 1.870 1.886 . 0 0 "[ . 1 . 2]" 1
43 1 5 PRO QB 1 5 PRO QD . . 2.370 3.046 3.045 3.046 0.676 1 20 [+*******-***********] 1
44 1 5 PRO QB 1 6 PRO QD . . 2.420 2.852 2.754 3.240 0.820 9 4 "[ . +**- . 2]" 1
45 1 5 PRO QD 1 5 PRO QG . . 2.230 1.972 1.972 1.973 . 0 0 "[ . 1 . 2]" 1
46 1 6 PRO HA 1 6 PRO QG . . 2.950 3.496 3.495 3.497 0.547 9 20 [-*******+***********] 1
47 1 6 PRO HA 1 7 ARG H . . 2.400 2.257 2.149 2.399 . 0 0 "[ . 1 . 2]" 1
48 1 6 PRO QB 1 6 PRO QD . . 2.030 3.046 3.045 3.046 1.016 8 20 [*******+*****-******] 1
49 1 6 PRO QB 1 7 ARG H . . 2.260 3.064 2.687 3.549 1.289 12 18 [****.-***1*+********] 1
50 1 6 PRO QD 1 6 PRO QG . . 2.230 1.972 1.971 1.973 . 0 0 "[ . 1 . 2]" 1
51 1 7 ARG H 1 7 ARG QB . . 2.090 2.537 2.056 3.108 1.018 1 10 "[+ **. -*** *.** 2]" 1
52 1 7 ARG H 1 7 ARG QG . . 2.690 3.652 2.924 4.007 1.317 20 19 "[** ******-*********+]" 1
53 1 7 ARG HA 1 7 ARG QB . . 2.350 2.570 2.559 2.577 0.227 13 0 "[ . 1 . 2]" 1
54 1 7 ARG HA 1 7 ARG QG . . 2.600 2.155 1.999 2.359 . 0 0 "[ . 1 . 2]" 1
55 1 7 ARG QB 1 7 ARG QD . . 2.540 2.272 1.979 2.661 0.121 7 0 "[ . 1 . 2]" 1
56 1 7 ARG QB 1 7 ARG QG . . 2.090 2.059 2.048 2.067 . 0 0 "[ . 1 . 2]" 1
57 1 7 ARG HE 1 7 ARG QG . . 3.470 3.100 2.985 3.285 . 0 0 "[ . 1 . 2]" 1
stop_
save_