Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
597703 | 2n7o RC | 25814 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n7o
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 47
_Distance_constraint_stats_list.Viol_count 150
_Distance_constraint_stats_list.Viol_total 442.273
_Distance_constraint_stats_list.Viol_max 0.738
_Distance_constraint_stats_list.Viol_rms 0.1665
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0941
_Distance_constraint_stats_list.Viol_average_violations_only 0.2948
_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 2 NLE 8.491 0.738 5 7 "[ **+ **-*]"
1 3 ASP 13.402 0.738 5 7 "[ **+ **-*]"
1 4 PRO 2.211 0.404 3 0 "[ . 1]"
1 5 PRO 0.000 0.000 . 0 "[ . 1]"
1 7 ARG 7.981 0.404 3 0 "[ . 1]"
1 8 TRP 20.270 0.615 1 8 "[+***.* -**]"
1 9 LYS 16.961 0.498 5 0 "[ . 1]"
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 2 NLE HA 1 3 ASP H . . 2.710 2.105 2.022 2.245 . 0 0 "[ . 1]" 1
2 1 2 NLE HA 1 8 TRP HE3 . . 4.420 3.513 2.740 4.210 . 0 0 "[ . 1]" 1
3 1 2 NLE HA 1 9 LYS H . . 3.420 3.039 2.505 3.594 0.174 5 0 "[ . 1]" 1
4 1 2 NLE HB2 1 3 ASP H . . 3.640 4.064 3.540 4.325 0.685 4 5 "[ -+. ** *]" 1
5 1 2 NLE HB3 1 3 ASP H . . 3.640 3.758 2.723 4.378 0.738 5 6 "[ **+ **-1]" 1
6 1 3 ASP H 1 3 ASP HB2 . . 3.420 2.567 2.487 2.661 . 0 0 "[ . 1]" 1
7 1 3 ASP H 1 3 ASP QB . . 2.920 2.526 2.451 2.614 . 0 0 "[ . 1]" 1
8 1 3 ASP H 1 3 ASP HB3 . . 3.420 3.764 3.706 3.825 0.405 3 0 "[ . 1]" 1
9 1 3 ASP H 1 9 LYS H . . 3.980 4.139 3.922 4.313 0.333 4 0 "[ . 1]" 1
10 1 3 ASP HA 1 4 PRO HD2 . . 3.360 2.364 2.217 2.538 . 0 0 "[ . 1]" 1
11 1 3 ASP HA 1 4 PRO HD3 . . 3.360 2.427 2.248 2.580 . 0 0 "[ . 1]" 1
12 1 3 ASP QB 1 4 PRO QD . . 3.810 3.025 2.756 3.193 . 0 0 "[ . 1]" 1
13 1 4 PRO HA 1 5 PRO HA . . 2.650 2.372 2.220 2.558 . 0 0 "[ . 1]" 1
14 1 4 PRO HA 1 7 ARG H . . 3.790 4.000 3.678 4.194 0.404 3 0 "[ . 1]" 1
15 1 7 ARG H 1 7 ARG HB2 . . 3.520 2.757 2.528 3.833 0.313 3 0 "[ . 1]" 1
16 1 7 ARG H 1 7 ARG QB . . 3.040 2.623 2.488 2.919 . 0 0 "[ . 1]" 1
17 1 7 ARG H 1 7 ARG HB3 . . 3.520 3.718 3.027 3.849 0.329 10 0 "[ . 1]" 1
18 1 7 ARG H 1 7 ARG HG2 . . 4.760 3.550 2.383 4.392 . 0 0 "[ . 1]" 1
19 1 7 ARG H 1 7 ARG HG3 . . 4.760 3.524 2.634 4.382 . 0 0 "[ . 1]" 1
20 1 7 ARG H 1 8 TRP H . . 4.820 4.585 4.546 4.628 . 0 0 "[ . 1]" 1
21 1 7 ARG HA 1 8 TRP H . . 2.990 2.256 2.218 2.309 . 0 0 "[ . 1]" 1
22 1 7 ARG QB 1 8 TRP H . . 3.160 2.847 2.650 3.012 . 0 0 "[ . 1]" 1
23 1 7 ARG HB2 1 8 TRP H . . 3.670 3.847 2.745 4.028 0.358 5 0 "[ . 1]" 1
24 1 7 ARG HB3 1 8 TRP H . . 3.670 3.040 2.699 3.956 0.286 3 0 "[ . 1]" 1
25 1 8 TRP H 1 8 TRP HB2 . . 3.080 3.000 2.870 3.168 0.088 8 0 "[ . 1]" 1
26 1 8 TRP H 1 8 TRP HB3 . . 3.080 2.556 2.504 2.620 . 0 0 "[ . 1]" 1
27 1 8 TRP H 1 8 TRP HD1 . . 4.260 4.796 4.740 4.875 0.615 1 8 "[+***.* -**]" 1
28 1 8 TRP H 1 8 TRP HE3 . . 5.380 5.138 5.009 5.267 . 0 0 "[ . 1]" 1
29 1 8 TRP H 1 9 LYS H . . 4.140 4.382 4.277 4.530 0.390 2 0 "[ . 1]" 1
30 1 8 TRP HA 1 8 TRP HD1 . . 4.760 4.364 4.268 4.525 . 0 0 "[ . 1]" 1
31 1 8 TRP HA 1 8 TRP HE3 . . 3.140 2.744 2.573 2.873 . 0 0 "[ . 1]" 1
32 1 8 TRP HA 1 9 LYS H . . 2.770 2.048 2.014 2.145 . 0 0 "[ . 1]" 1
33 1 8 TRP QB 1 8 TRP HD1 . . 3.140 2.554 2.515 2.573 . 0 0 "[ . 1]" 1
34 1 8 TRP HB2 1 8 TRP HD1 . . 3.670 3.767 3.728 3.784 0.114 7 0 "[ . 1]" 1
35 1 8 TRP HB2 1 8 TRP HE3 . . 4.040 2.702 2.650 2.807 . 0 0 "[ . 1]" 1
36 1 8 TRP HB2 1 9 LYS H . . 3.860 4.184 4.082 4.248 0.388 3 0 "[ . 1]" 1
37 1 8 TRP HB3 1 8 TRP HD1 . . 3.670 2.598 2.556 2.619 . 0 0 "[ . 1]" 1
38 1 8 TRP HB3 1 8 TRP HE3 . . 4.040 4.149 4.124 4.179 0.139 5 0 "[ . 1]" 1
39 1 8 TRP HB3 1 9 LYS H . . 3.860 4.239 4.091 4.358 0.498 5 0 "[ . 1]" 1
40 1 8 TRP HD1 1 9 LYS H . . 5.130 4.448 4.048 4.955 . 0 0 "[ . 1]" 1
41 1 8 TRP HE3 1 9 LYS H . . 4.010 3.950 3.656 4.110 0.100 1 0 "[ . 1]" 1
42 1 9 LYS H 1 9 LYS HB2 . . 3.390 2.963 2.426 3.871 0.481 4 0 "[ . 1]" 1
43 1 9 LYS H 1 9 LYS QB . . 2.930 2.599 2.289 3.095 0.165 4 0 "[ . 1]" 1
44 1 9 LYS H 1 9 LYS HB3 . . 3.390 3.213 2.499 3.738 0.348 10 0 "[ . 1]" 1
45 1 9 LYS H 1 9 LYS HG2 . . 4.230 3.596 2.265 4.646 0.416 2 0 "[ . 1]" 1
46 1 9 LYS H 1 9 LYS HG3 . . 4.230 3.630 2.990 4.693 0.463 9 0 "[ . 1]" 1
47 1 9 LYS HA 1 9 LYS QG . . 3.720 2.829 2.385 3.464 . 0 0 "[ . 1]" 1
stop_
save_