NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598230 |
2mx6   |
25394 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2mx6
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 37
_Distance_constraint_stats_list.Viol_count 169
_Distance_constraint_stats_list.Viol_total 304.440
_Distance_constraint_stats_list.Viol_max 0.203
_Distance_constraint_stats_list.Viol_rms 0.0447
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0206
_Distance_constraint_stats_list.Viol_average_violations_only 0.0901
_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 15 LEU 2.835 0.171 2 0 "[ . 1 . 2]"
1 17 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 19 ILE 2.014 0.160 1 0 "[ . 1 . 2]"
1 37 MET 1.016 0.073 4 0 "[ . 1 . 2]"
1 71 VAL 2.055 0.108 17 0 "[ . 1 . 2]"
1 74 LEU 2.262 0.149 8 0 "[ . 1 . 2]"
1 75 ARG 1.948 0.148 17 0 "[ . 1 . 2]"
1 78 VAL 3.092 0.203 16 0 "[ . 1 . 2]"
2 2 TRP 2.544 0.108 17 0 "[ . 1 . 2]"
2 3 VAL 12.678 0.203 16 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 37 MET HB3 2 2 TRP HE3 6.000 . 6.000 6.039 5.989 6.073 0.073 4 0 "[ . 1 . 2]" 1
2 1 37 MET HB2 2 2 TRP HE3 6.000 . 6.000 5.303 4.970 5.570 . 0 0 "[ . 1 . 2]" 1
3 1 37 MET ME 2 2 TRP HE3 6.000 . 6.000 5.072 4.821 5.357 . 0 0 "[ . 1 . 2]" 1
4 1 37 MET HB3 2 2 TRP HH2 6.000 . 6.000 5.936 5.720 6.040 0.040 13 0 "[ . 1 . 2]" 1
5 1 37 MET HB2 2 2 TRP HH2 6.000 . 6.000 5.879 5.404 6.056 0.056 14 0 "[ . 1 . 2]" 1
6 1 37 MET ME 2 2 TRP HH2 6.000 . 6.000 2.256 2.022 2.565 . 0 0 "[ . 1 . 2]" 1
7 1 37 MET HB3 2 2 TRP HZ3 6.000 . 6.000 4.417 4.315 4.469 . 0 0 "[ . 1 . 2]" 1
8 1 37 MET HB2 2 2 TRP HZ3 6.000 . 6.000 4.043 3.569 4.365 . 0 0 "[ . 1 . 2]" 1
9 1 37 MET ME 2 2 TRP HZ3 3.600 . 3.600 3.010 2.744 3.273 . 0 0 "[ . 1 . 2]" 1
10 1 71 VAL MG1 2 2 TRP HB3 6.500 . 6.500 6.440 6.341 6.586 0.086 9 0 "[ . 1 . 2]" 1
11 1 71 VAL MG1 2 2 TRP HB2 6.500 . 6.500 5.839 5.689 6.165 . 0 0 "[ . 1 . 2]" 1
12 1 71 VAL HB 2 2 TRP H 6.000 . 6.000 6.071 6.014 6.108 0.108 17 0 "[ . 1 . 2]" 1
13 1 15 LEU HB2 2 3 VAL HB 6.000 . 6.000 2.576 2.367 2.797 . 0 0 "[ . 1 . 2]" 1
14 1 15 LEU HB3 2 3 VAL MG2 3.500 . 3.500 3.642 3.583 3.671 0.171 2 0 "[ . 1 . 2]" 1
15 1 15 LEU HB2 2 3 VAL MG2 3.500 . 3.500 3.009 2.878 3.101 . 0 0 "[ . 1 . 2]" 1
16 1 17 ILE MD 2 3 VAL MG2 3.600 . 3.600 3.123 2.893 3.409 . 0 0 "[ . 1 . 2]" 1
17 1 19 ILE MD 2 3 VAL HB 6.000 . 6.000 4.902 4.607 5.135 . 0 0 "[ . 1 . 2]" 1
18 1 19 ILE MD 2 3 VAL MG2 2.800 . 2.800 2.526 2.270 2.704 . 0 0 "[ . 1 . 2]" 1
19 1 19 ILE HG13 2 3 VAL MG2 6.000 . 6.000 3.107 2.927 3.353 . 0 0 "[ . 1 . 2]" 1
20 1 19 ILE HG12 2 3 VAL MG2 2.800 . 2.800 2.901 2.842 2.960 0.160 1 0 "[ . 1 . 2]" 1
21 1 19 ILE MG 2 3 VAL MG2 6.000 . 6.000 4.478 4.298 4.680 . 0 0 "[ . 1 . 2]" 1
22 1 19 ILE MD 2 3 VAL H 6.000 . 6.000 3.990 3.732 4.306 . 0 0 "[ . 1 . 2]" 1
23 1 19 ILE HG12 2 3 VAL H 6.000 . 6.000 3.946 3.707 4.287 . 0 0 "[ . 1 . 2]" 1
24 1 71 VAL MG1 2 3 VAL HB 6.000 . 6.000 5.890 5.572 6.026 0.026 14 0 "[ . 1 . 2]" 1
25 1 71 VAL HB 2 3 VAL MG2 6.000 . 6.000 6.005 5.692 6.095 0.095 14 0 "[ . 1 . 2]" 1
26 1 71 VAL MG1 2 3 VAL MG2 3.600 . 3.600 3.384 3.151 3.459 . 0 0 "[ . 1 . 2]" 1
27 1 71 VAL MG2 2 3 VAL MG2 6.000 . 6.000 5.197 5.026 5.350 . 0 0 "[ . 1 . 2]" 1
28 1 74 LEU HG 2 3 VAL MG1 6.000 . 6.000 3.510 3.192 4.001 . 0 0 "[ . 1 . 2]" 1
29 1 74 LEU HB3 2 3 VAL MG2 3.600 . 3.600 3.713 3.670 3.749 0.149 8 0 "[ . 1 . 2]" 1
30 1 74 LEU HB2 2 3 VAL MG2 6.000 . 6.000 4.755 4.645 4.842 . 0 0 "[ . 1 . 2]" 1
31 1 75 ARG HB2 2 3 VAL MG2 6.000 . 6.000 5.203 5.125 5.331 . 0 0 "[ . 1 . 2]" 1
32 1 75 ARG HD3 2 3 VAL MG2 6.000 . 6.000 5.343 5.288 5.422 . 0 0 "[ . 1 . 2]" 1
33 1 75 ARG HD2 2 3 VAL MG2 6.000 . 6.000 4.505 4.309 4.723 . 0 0 "[ . 1 . 2]" 1
34 1 75 ARG HG3 2 3 VAL MG2 6.000 . 6.000 3.947 3.676 4.134 . 0 0 "[ . 1 . 2]" 1
35 1 75 ARG HG2 2 3 VAL MG2 2.800 . 2.800 2.897 2.834 2.948 0.148 17 0 "[ . 1 . 2]" 1
36 1 78 VAL HB 2 3 VAL MG2 3.600 . 3.600 3.755 3.721 3.803 0.203 16 0 "[ . 1 . 2]" 1
37 1 78 VAL MG2 2 3 VAL MG2 6.000 . 6.000 2.525 2.353 2.653 . 0 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 1
_Distance_constraint_stats_list.Viol_count 20
_Distance_constraint_stats_list.Viol_total 30.826
_Distance_constraint_stats_list.Viol_max 0.126
_Distance_constraint_stats_list.Viol_rms 0.0222
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0771
_Distance_constraint_stats_list.Viol_average_violations_only 0.0771
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 17 ILE 1.541 0.126 12 0 "[ . 1 . 2]"
2 3 VAL 1.541 0.126 12 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 17 ILE O 2 3 VAL H 2.000 . 2.200 2.277 2.230 2.326 0.126 12 0 "[ . 1 . 2]" 2
stop_
save_
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