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 |
|
|
643316 |
6pqg   |
30631 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6pqg
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 50
_Distance_constraint_stats_list.Viol_count 69
_Distance_constraint_stats_list.Viol_total 75.320
_Distance_constraint_stats_list.Viol_max 0.346
_Distance_constraint_stats_list.Viol_rms 0.0195
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0038
_Distance_constraint_stats_list.Viol_average_violations_only 0.0546
_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 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 GLY 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 ASP 0.908 0.346 15 0 "[ . 1 . 2]"
1 7 GLY 0.655 0.346 15 0 "[ . 1 . 2]"
1 8 CYS 0.253 0.066 14 0 "[ . 1 . 2]"
1 9 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 LYS 0.176 0.075 15 0 "[ . 1 . 2]"
1 12 CYS 2.127 0.183 20 0 "[ . 1 . 2]"
1 13 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 ALA 1.389 0.183 20 0 "[ . 1 . 2]"
1 15 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 16 CYS 1.061 0.100 19 0 "[ . 1 . 2]"
1 17 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 ALA 0.231 0.029 14 0 "[ . 1 . 2]"
1 19 SER 0.000 0.000 . 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 2 CYS HB2 1 3 GLY H . . 5.450 4.043 3.025 4.492 . 0 0 "[ . 1 . 2]" 1
2 1 2 CYS HB3 1 3 GLY H . . 5.450 3.441 2.491 4.243 . 0 0 "[ . 1 . 2]" 1
3 1 5 GLY H 1 8 CYS QB . . 4.720 2.792 1.833 3.559 . 0 0 "[ . 1 . 2]" 1
4 1 5 GLY QA 1 6 ASP H . . 2.940 2.324 2.112 2.758 . 0 0 "[ . 1 . 2]" 1
5 1 6 ASP H 1 8 CYS H . . 5.500 4.396 3.674 5.165 . 0 0 "[ . 1 . 2]" 1
6 1 6 ASP HA 1 7 GLY H . . 3.210 2.440 2.167 3.556 0.346 15 0 "[ . 1 . 2]" 1
7 1 6 ASP HA 1 8 CYS H . . 4.230 3.821 3.288 4.296 0.066 14 0 "[ . 1 . 2]" 1
8 1 6 ASP QB 1 7 GLY H . . 4.470 3.414 2.034 3.956 . 0 0 "[ . 1 . 2]" 1
9 1 6 ASP HB2 1 7 GLY H . . 5.240 4.109 3.005 4.664 . 0 0 "[ . 1 . 2]" 1
10 1 6 ASP HB3 1 7 GLY H . . 5.240 3.828 2.046 4.597 . 0 0 "[ . 1 . 2]" 1
11 1 7 GLY H 1 8 CYS H . . 3.680 2.466 1.890 3.411 . 0 0 "[ . 1 . 2]" 1
12 1 8 CYS H 1 9 ALA H . . 4.870 4.571 4.362 4.646 . 0 0 "[ . 1 . 2]" 1
13 1 8 CYS HA 1 9 ALA H . . 2.730 2.339 2.182 2.503 . 0 0 "[ . 1 . 2]" 1
14 1 8 CYS QB 1 9 ALA H . . 4.220 2.986 2.325 3.631 . 0 0 "[ . 1 . 2]" 1
15 1 9 ALA HA 1 10 LYS H . . 2.950 2.491 2.165 2.724 . 0 0 "[ . 1 . 2]" 1
16 1 9 ALA MB 1 10 LYS H . . 4.160 2.362 1.908 3.429 . 0 0 "[ . 1 . 2]" 1
17 1 9 ALA MB 1 13 ALA MB . . 4.020 2.274 1.787 2.836 . 0 0 "[ . 1 . 2]" 1
18 1 10 LYS H 1 10 LYS HD2 . . 5.500 4.539 2.813 5.349 . 0 0 "[ . 1 . 2]" 1
19 1 10 LYS H 1 10 LYS HD3 . . 5.500 4.282 2.001 5.491 . 0 0 "[ . 1 . 2]" 1
20 1 10 LYS H 1 10 LYS HG2 . . 3.540 2.709 1.943 3.615 0.075 15 0 "[ . 1 . 2]" 1
21 1 10 LYS H 1 10 LYS HG3 . . 3.540 3.123 2.021 3.586 0.046 19 0 "[ . 1 . 2]" 1
22 1 10 LYS HA 1 10 LYS HD2 . . 5.500 4.480 3.401 5.468 . 0 0 "[ . 1 . 2]" 1
23 1 10 LYS HA 1 10 LYS HD3 . . 5.500 4.221 2.792 5.502 0.002 1 0 "[ . 1 . 2]" 1
24 1 10 LYS HA 1 10 LYS QG . . 3.740 3.081 2.453 3.413 . 0 0 "[ . 1 . 2]" 1
25 1 10 LYS HA 1 15 SER QB . . 5.500 2.125 1.872 3.088 . 0 0 "[ . 1 . 2]" 1
26 1 12 CYS HA 1 14 ALA H . . 3.930 3.999 3.911 4.113 0.183 20 0 "[ . 1 . 2]" 1
27 1 12 CYS HA 1 16 CYS H . . 4.480 4.137 3.826 4.528 0.048 19 0 "[ . 1 . 2]" 1
28 1 12 CYS HA 1 16 CYS HB2 . . 3.800 2.928 2.852 3.052 . 0 0 "[ . 1 . 2]" 1
29 1 12 CYS HA 1 16 CYS HB3 . . 4.280 4.291 4.229 4.380 0.100 19 0 "[ . 1 . 2]" 1
30 1 12 CYS HA 1 18 ALA HA . . 5.500 3.357 2.617 4.096 . 0 0 "[ . 1 . 2]" 1
31 1 12 CYS QB 1 18 ALA H . . 4.800 3.986 3.661 4.295 . 0 0 "[ . 1 . 2]" 1
32 1 12 CYS QB 1 18 ALA HA . . 3.600 2.559 2.278 2.782 . 0 0 "[ . 1 . 2]" 1
33 1 12 CYS QB 1 19 SER H . . 5.300 5.024 4.901 5.190 . 0 0 "[ . 1 . 2]" 1
34 1 12 CYS HB2 1 18 ALA HA . . 4.470 2.580 2.292 2.809 . 0 0 "[ . 1 . 2]" 1
35 1 12 CYS HB3 1 18 ALA HA . . 4.470 4.262 3.943 4.499 0.029 14 0 "[ . 1 . 2]" 1
36 1 13 ALA H 1 14 ALA H . . 3.240 2.005 1.824 2.607 . 0 0 "[ . 1 . 2]" 1
37 1 14 ALA H 1 16 CYS HB2 . . 5.500 4.692 4.282 5.071 . 0 0 "[ . 1 . 2]" 1
38 1 15 SER H 1 16 CYS H . . 3.860 3.073 2.827 3.580 . 0 0 "[ . 1 . 2]" 1
39 1 16 CYS H 1 16 CYS HB2 . . 3.100 2.702 2.579 2.822 . 0 0 "[ . 1 . 2]" 1
40 1 16 CYS H 1 16 CYS HB3 . . 3.720 3.707 3.599 3.817 0.097 11 0 "[ . 1 . 2]" 1
41 1 16 CYS HA 1 17 ALA H . . 3.160 2.301 2.160 2.480 . 0 0 "[ . 1 . 2]" 1
42 1 16 CYS HB2 1 17 ALA H . . 4.260 3.654 3.342 4.058 . 0 0 "[ . 1 . 2]" 1
43 1 16 CYS HB2 1 18 ALA H . . 4.180 3.004 2.788 3.238 . 0 0 "[ . 1 . 2]" 1
44 1 16 CYS HB3 1 17 ALA H . . 3.880 2.786 2.317 3.243 . 0 0 "[ . 1 . 2]" 1
45 1 16 CYS HB3 1 18 ALA H . . 3.530 2.725 2.618 2.807 . 0 0 "[ . 1 . 2]" 1
46 1 17 ALA H 1 17 ALA MB . . 3.330 2.256 2.068 2.349 . 0 0 "[ . 1 . 2]" 1
47 1 17 ALA H 1 18 ALA H . . 3.970 2.428 2.176 2.743 . 0 0 "[ . 1 . 2]" 1
48 1 17 ALA MB 1 18 ALA H . . 3.320 3.053 2.871 3.164 . 0 0 "[ . 1 . 2]" 1
49 1 17 ALA MB 1 19 SER H . . 4.380 3.343 3.188 3.431 . 0 0 "[ . 1 . 2]" 1
50 1 18 ALA H 1 19 SER H . . 4.040 3.687 3.619 3.749 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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