Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
597705 | 2n7t RC | 25820 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n7t
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 64
_Distance_constraint_stats_list.Viol_count 172
_Distance_constraint_stats_list.Viol_total 410.518
_Distance_constraint_stats_list.Viol_max 0.752
_Distance_constraint_stats_list.Viol_rms 0.1341
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0641
_Distance_constraint_stats_list.Viol_average_violations_only 0.2387
_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 6.094 0.618 6 8 "[**- *+** *]"
1 3 ASP 8.928 0.618 6 8 "[**- *+** *]"
1 4 TRP 2.532 0.202 7 0 "[ . 1]"
1 5 PRO 1.866 0.202 7 0 "[ . 1]"
1 7 ARG 11.734 0.752 2 4 "[-+ . **1]"
1 8 TRP 21.314 0.555 8 4 "[-* *. + 1]"
1 9 LYS 9.690 0.306 3 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 . . 2.650 2.079 2.029 2.141 . 0 0 "[ . 1]" 1
2 1 2 NLE HA 1 8 TRP HA . . 3.170 2.545 2.362 2.670 . 0 0 "[ . 1]" 1
3 1 2 NLE HA 1 8 TRP HE3 . . 4.170 3.187 2.914 3.884 . 0 0 "[ . 1]" 1
4 1 2 NLE HA 1 9 LYS H . . 3.390 3.368 2.771 3.585 0.195 1 0 "[ . 1]" 1
5 1 2 NLE HB2 1 3 ASP H . . 3.580 3.849 3.173 4.198 0.618 6 5 "[- *+** 1]" 1
6 1 2 NLE HB2 1 8 TRP HE3 . . 4.970 2.918 2.117 4.388 . 0 0 "[ . 1]" 1
7 1 2 NLE HB3 1 3 ASP H . . 3.580 3.606 3.074 4.173 0.593 2 3 "[ +- . *]" 1
8 1 2 NLE HB3 1 8 TRP HE3 . . 4.970 4.072 3.632 4.971 0.001 2 0 "[ . 1]" 1
9 1 3 ASP H 1 3 ASP HB2 . . 3.520 2.509 2.437 2.647 . 0 0 "[ . 1]" 1
10 1 3 ASP H 1 3 ASP QB . . 2.980 2.471 2.404 2.600 . 0 0 "[ . 1]" 1
11 1 3 ASP H 1 3 ASP HB3 . . 3.520 3.723 3.684 3.808 0.288 9 0 "[ . 1]" 1
12 1 3 ASP H 1 8 TRP HA . . 3.890 3.481 3.282 3.671 . 0 0 "[ . 1]" 1
13 1 3 ASP H 1 9 LYS H . . 3.890 4.043 3.910 4.195 0.305 9 0 "[ . 1]" 1
14 1 4 TRP H 1 4 TRP QB . . 3.620 2.217 2.201 2.239 . 0 0 "[ . 1]" 1
15 1 4 TRP HA 1 4 TRP HD1 . . 4.970 4.213 4.188 4.274 . 0 0 "[ . 1]" 1
16 1 4 TRP HA 1 4 TRP HE3 . . 3.700 3.164 2.961 3.204 . 0 0 "[ . 1]" 1
17 1 4 TRP HA 1 5 PRO HA . . 2.590 2.342 2.247 2.401 . 0 0 "[ . 1]" 1
18 1 4 TRP HA 1 7 ARG H . . 4.170 4.235 4.155 4.317 0.147 9 0 "[ . 1]" 1
19 1 4 TRP QB 1 4 TRP HD1 . . 3.390 2.722 2.686 2.733 . 0 0 "[ . 1]" 1
20 1 4 TRP QB 1 4 TRP HE3 . . 3.610 2.524 2.512 2.573 . 0 0 "[ . 1]" 1
21 1 4 TRP HD1 1 5 PRO HA . . 4.660 3.594 3.503 3.811 . 0 0 "[ . 1]" 1
22 1 4 TRP HD1 1 5 PRO HB2 . . 5.040 5.227 5.176 5.242 0.202 7 0 "[ . 1]" 1
23 1 4 TRP HD1 1 5 PRO QB . . 4.380 3.544 3.438 3.567 . 0 0 "[ . 1]" 1
24 1 4 TRP HD1 1 5 PRO HB3 . . 5.040 3.605 3.489 3.631 . 0 0 "[ . 1]" 1
25 1 4 TRP HD1 1 5 PRO QD . . 4.230 3.357 3.300 3.476 . 0 0 "[ . 1]" 1
26 1 4 TRP HE3 1 5 PRO HA . . 3.920 3.773 3.587 3.848 . 0 0 "[ . 1]" 1
27 1 7 ARG H 1 7 ARG HB2 . . 3.110 3.153 2.637 3.862 0.752 2 3 "[*+ . -1]" 1
28 1 7 ARG H 1 7 ARG HB3 . . 3.520 3.285 2.599 3.886 0.366 6 0 "[ . 1]" 1
29 1 7 ARG H 1 7 ARG HG2 . . 4.720 3.630 2.246 4.841 0.121 3 0 "[ . 1]" 1
30 1 7 ARG H 1 7 ARG QG . . 4.150 3.208 2.217 4.188 0.038 3 0 "[ . 1]" 1
31 1 7 ARG H 1 7 ARG HG3 . . 4.720 3.891 2.652 4.804 0.084 4 0 "[ . 1]" 1
32 1 7 ARG H 1 8 TRP H . . 4.230 4.444 4.341 4.498 0.268 9 0 "[ . 1]" 1
33 1 7 ARG HA 1 8 TRP H . . 2.680 2.218 2.137 2.306 . 0 0 "[ . 1]" 1
34 1 7 ARG HB2 1 8 TRP H . . 3.730 3.695 2.570 4.285 0.555 8 1 "[ . + 1]" 1
35 1 7 ARG HB3 1 8 TRP H . . 3.480 3.656 3.276 3.984 0.504 1 1 "[+ . 1]" 1
36 1 8 TRP H 1 8 TRP HB2 . . 3.110 2.888 2.723 3.092 . 0 0 "[ . 1]" 1
37 1 8 TRP H 1 8 TRP HB3 . . 3.110 2.576 2.490 2.694 . 0 0 "[ . 1]" 1
38 1 8 TRP H 1 8 TRP HD1 . . 4.420 4.881 4.786 4.933 0.513 4 2 "[ - +. 1]" 1
39 1 8 TRP H 1 8 TRP HE3 . . 5.500 4.994 4.855 5.125 . 0 0 "[ . 1]" 1
40 1 8 TRP H 1 9 LYS H . . 4.570 4.501 4.329 4.617 0.047 7 0 "[ . 1]" 1
41 1 8 TRP HA 1 8 TRP HD1 . . 4.820 4.326 4.174 4.519 . 0 0 "[ . 1]" 1
42 1 8 TRP HA 1 8 TRP HE3 . . 2.960 2.744 2.443 2.924 . 0 0 "[ . 1]" 1
43 1 8 TRP HA 1 9 LYS H . . 2.650 2.124 2.079 2.177 . 0 0 "[ . 1]" 1
44 1 8 TRP QB 1 8 TRP HD1 . . 2.950 2.531 2.490 2.561 . 0 0 "[ . 1]" 1
45 1 8 TRP HB2 1 8 TRP HD1 . . 3.390 3.727 3.680 3.752 0.362 4 0 "[ . 1]" 1
46 1 8 TRP HB2 1 8 TRP HE3 . . 3.890 2.687 2.619 2.831 . 0 0 "[ . 1]" 1
47 1 8 TRP HB2 1 9 LYS H . . 4.110 4.291 4.221 4.406 0.296 1 0 "[ . 1]" 1
48 1 8 TRP HB3 1 8 TRP HD1 . . 3.390 2.574 2.532 2.607 . 0 0 "[ . 1]" 1
49 1 8 TRP HB3 1 8 TRP HE3 . . 3.890 4.128 4.102 4.156 0.266 3 0 "[ . 1]" 1
50 1 8 TRP HB3 1 9 LYS H . . 4.110 4.267 4.178 4.387 0.277 8 0 "[ . 1]" 1
51 1 8 TRP HE3 1 9 LYS H . . 4.260 4.101 3.534 4.464 0.204 1 0 "[ . 1]" 1
52 1 9 LYS H 1 9 LYS HB2 . . 3.450 2.552 2.315 3.717 0.267 1 0 "[ . 1]" 1
53 1 9 LYS H 1 9 LYS QB . . 2.880 2.371 2.122 2.542 . 0 0 "[ . 1]" 1
54 1 9 LYS H 1 9 LYS HB3 . . 3.450 3.324 2.441 3.756 0.306 3 0 "[ . 1]" 1
55 1 9 LYS H 1 9 LYS HG2 . . 4.380 3.553 2.419 4.498 0.118 4 0 "[ . 1]" 1
56 1 9 LYS H 1 9 LYS QG . . 3.780 2.932 2.389 4.003 0.223 4 0 "[ . 1]" 1
57 1 9 LYS H 1 9 LYS HG3 . . 4.380 3.569 2.643 4.489 0.109 4 0 "[ . 1]" 1
58 1 9 LYS HA 1 9 LYS HB2 . . 2.960 2.891 2.292 3.066 0.106 3 0 "[ . 1]" 1
59 1 9 LYS HA 1 9 LYS QB . . 2.570 2.412 2.120 2.466 . 0 0 "[ . 1]" 1
60 1 9 LYS HA 1 9 LYS HB3 . . 2.960 2.658 2.498 3.072 0.112 2 0 "[ . 1]" 1
61 1 9 LYS HA 1 9 LYS HG2 . . 4.010 3.148 2.527 3.853 . 0 0 "[ . 1]" 1
62 1 9 LYS HA 1 9 LYS QG . . 3.380 2.794 2.382 3.400 0.020 1 0 "[ . 1]" 1
63 1 9 LYS HA 1 9 LYS HG3 . . 4.010 3.277 2.737 3.883 . 0 0 "[ . 1]" 1
64 1 9 LYS QE 1 9 LYS QG . . 3.240 2.552 2.373 2.932 . 0 0 "[ . 1]" 1
stop_
save_