NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
636058 |
6qb0   |
34342 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qb0
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 51
_Distance_constraint_stats_list.Viol_count 601
_Distance_constraint_stats_list.Viol_total 1705.965
_Distance_constraint_stats_list.Viol_max 0.327
_Distance_constraint_stats_list.Viol_rms 0.0464
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0209
_Distance_constraint_stats_list.Viol_average_violations_only 0.0710
_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 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 3 GLN 9.001 0.081 30 0 "[ . 1 . 2 . 3 . 4]"
1 4 GLN 9.549 0.226 16 0 "[ . 1 . 2 . 3 . 4]"
1 5 GLN 8.761 0.158 3 0 "[ . 1 . 2 . 3 . 4]"
1 6 ALA 1.976 0.327 18 0 "[ . 1 . 2 . 3 . 4]"
1 7 PHE 9.968 0.229 2 0 "[ . 1 . 2 . 3 . 4]"
1 8 PRO 3.511 0.229 2 0 "[ . 1 . 2 . 3 . 4]"
1 9 PRO 0.026 0.026 27 0 "[ . 1 . 2 . 3 . 4]"
1 10 GLN 6.488 0.289 12 0 "[ . 1 . 2 . 3 . 4]"
1 11 GLN 0.300 0.050 17 0 "[ . 1 . 2 . 3 . 4]"
1 12 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 13 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
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 LEU HA 1 1 LEU HG . . 2.400 2.269 2.118 2.399 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 1 LEU HA 1 2 GLY H . . 2.400 2.237 2.143 2.378 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 2 GLY H 1 3 GLN H . . 3.360 2.768 2.134 3.346 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 2 GLY QA 1 3 GLN H . . 3.380 2.484 2.155 2.764 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 2 GLY QA 1 3 GLN QB . . 5.770 3.677 3.531 3.836 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 3 GLN H 1 3 GLN HA . . 2.500 2.274 2.273 2.275 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 3 GLN H 1 3 GLN HG2 . . 4.250 4.221 4.220 4.223 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 3 GLN H 1 3 GLN HG3 . . 4.210 3.241 3.240 3.245 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 3 GLN H 1 4 GLN H . . 2.960 3.015 3.014 3.016 0.056 21 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 3 GLN HA 1 3 GLN HG2 . . 2.430 2.510 2.508 2.511 0.081 30 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 3 GLN HA 1 3 GLN HG3 . . 2.500 2.578 2.577 2.579 0.079 29 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 3 GLN HA 1 4 GLN H . . 2.430 2.443 2.442 2.444 0.014 31 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 4 GLN H 1 4 GLN HA . . 2.700 2.670 2.274 2.905 0.205 16 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 4 GLN H 1 4 GLN HB2 . . 3.390 3.353 3.073 3.616 0.226 16 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 4 GLN H 1 4 GLN HB3 . . 3.820 3.282 2.873 3.565 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 4 GLN H 1 5 GLN H . . 3.220 3.030 2.683 3.322 0.102 16 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 4 GLN HA 1 4 GLN HB2 . . 2.460 2.495 2.418 2.518 0.058 40 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 4 GLN HA 1 4 GLN HB3 . . 3.020 3.005 2.388 3.024 0.004 22 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 4 GLN HA 1 5 GLN H . . 2.530 2.388 2.282 2.682 0.152 16 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 5 GLN H 1 5 GLN HA . . 2.630 2.728 2.279 2.788 0.158 3 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 5 GLN H 1 5 GLN HB2 . . 3.450 2.755 2.069 3.580 0.130 10 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 5 GLN H 1 5 GLN HB3 . . 3.720 3.258 2.306 3.763 0.043 5 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 5 GLN H 1 6 ALA H . . 3.290 2.725 1.895 3.312 0.022 18 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 5 GLN HA 1 5 GLN HB2 . . 2.760 2.720 2.358 2.802 0.042 40 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 5 GLN HA 1 5 GLN HB3 . . 2.860 2.830 2.346 2.991 0.131 19 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 6 ALA H 1 6 ALA HA . . 2.460 2.340 2.276 2.787 0.327 18 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 6 ALA H 1 7 PHE H . . 3.060 3.053 2.948 3.068 0.008 27 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 6 ALA HA 1 7 PHE H . . 2.400 2.397 2.329 2.410 0.010 27 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 7 PHE H 1 7 PHE HA . . 2.730 2.798 2.756 2.907 0.177 19 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 7 PHE H 1 7 PHE HB2 . . 4.380 2.827 2.082 3.968 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 7 PHE H 1 7 PHE HB3 . . 3.030 2.782 2.279 3.203 0.173 30 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 7 PHE HA 1 7 PHE HB2 . . 2.990 2.594 2.310 2.821 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 7 PHE HA 1 8 PRO HD2 . . 3.780 3.108 2.450 3.761 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 7 PHE HA 1 8 PRO HD3 . . 4.060 3.190 2.318 4.059 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 7 PHE HB2 1 8 PRO HD3 . . 3.120 2.895 2.493 3.349 0.229 2 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 9 PRO HA 1 10 GLN H . . 2.330 2.227 2.151 2.356 0.026 27 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 10 GLN H 1 10 GLN HA . . 2.630 2.734 2.274 2.919 0.289 12 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 10 GLN H 1 10 GLN HB2 . . 3.750 3.621 3.089 3.963 0.213 17 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 10 GLN H 1 10 GLN HB3 . . 3.450 3.176 2.986 3.484 0.034 12 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 10 GLN H 1 11 GLN H . . 3.260 3.245 3.229 3.279 0.019 27 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 10 GLN HA 1 10 GLN HB2 . . 2.560 2.395 2.378 2.561 0.001 21 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 10 GLN HA 1 10 GLN HB3 . . 3.090 2.966 2.348 3.022 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 10 GLN HA 1 11 GLN H . . 2.430 2.278 2.251 2.480 0.050 17 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 11 GLN H 1 11 GLN HA . . 2.990 2.834 2.274 2.947 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 11 GLN H 1 11 GLN HB2 . . 3.620 2.867 2.095 3.659 0.039 19 0 "[ . 1 . 2 . 3 . 4]" 1
46 1 11 GLN H 1 11 GLN HB3 . . 3.690 3.298 2.714 3.685 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
47 1 11 GLN HA 1 11 GLN HB2 . . 2.930 2.732 2.444 2.955 0.025 28 0 "[ . 1 . 2 . 3 . 4]" 1
48 1 12 PRO HA 1 13 TYR H . . 2.430 2.225 2.152 2.412 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
49 1 13 TYR H 1 13 TYR HB2 . . 3.290 2.638 2.168 3.280 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
50 1 13 TYR H 1 13 TYR HB3 . . 3.120 2.803 2.382 3.114 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
51 1 13 TYR HA 1 13 TYR HB2 . . 2.830 2.594 2.402 2.790 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
stop_
save_
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