NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
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446889 |
2knv   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2knv
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 48
_Distance_constraint_stats_list.Viol_count 62
_Distance_constraint_stats_list.Viol_total 25.564
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0170
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0053
_Distance_constraint_stats_list.Viol_average_violations_only 0.0412
_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 25 GLU 0.034 0.022 10 0 "[ . 1]"
1 26 GLY 0.000 0.000 . 0 "[ . 1]"
1 28 TRP 0.836 0.089 9 0 "[ . 1]"
1 32 LEU 0.000 0.000 . 0 "[ . 1]"
1 35 THR 0.116 0.051 8 0 "[ . 1]"
1 45 ASP 0.152 0.084 5 0 "[ . 1]"
1 46 THR 0.000 0.000 . 0 "[ . 1]"
1 47 ILE 0.983 0.101 6 0 "[ . 1]"
1 48 GLN 0.300 0.077 4 0 "[ . 1]"
1 49 TYR 0.136 0.060 10 0 "[ . 1]"
2 25 GLU 0.086 0.051 8 0 "[ . 1]"
2 26 GLY 0.000 0.000 . 0 "[ . 1]"
2 28 TRP 0.878 0.101 6 0 "[ . 1]"
2 32 LEU 0.000 0.000 . 0 "[ . 1]"
2 35 THR 0.087 0.042 1 0 "[ . 1]"
2 45 ASP 0.136 0.060 10 0 "[ . 1]"
2 46 THR 0.107 0.050 7 0 "[ . 1]"
2 47 ILE 0.810 0.089 9 0 "[ . 1]"
2 48 GLN 0.300 0.077 4 0 "[ . 1]"
2 49 TYR 0.152 0.084 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 25 GLU HB2 2 35 THR MG 4.000 . 4.500 2.351 1.875 3.057 . 0 0 "[ . 1]" 1
2 1 25 GLU HB3 2 35 THR MG 4.000 . 4.500 3.751 3.259 4.495 . 0 0 "[ . 1]" 1
3 1 25 GLU HG2 2 35 THR MG 4.000 . 4.500 3.631 2.780 4.260 . 0 0 "[ . 1]" 1
4 1 25 GLU HG3 2 35 THR MG 4.000 . 4.500 4.305 3.969 4.522 0.022 10 0 "[ . 1]" 1
5 1 26 GLY HA2 2 35 THR MG 4.000 . 4.500 3.330 2.430 4.333 . 0 0 "[ . 1]" 1
6 1 26 GLY HA3 2 35 THR MG 4.000 . 4.500 2.983 2.063 4.158 . 0 0 "[ . 1]" 1
7 1 28 TRP QB 2 28 TRP HE3 4.000 . 4.500 2.876 2.187 3.357 . 0 0 "[ . 1]" 1
8 1 28 TRP HD1 2 32 LEU MD1 5.000 . 5.500 4.246 3.128 5.443 . 0 0 "[ . 1]" 1
9 1 28 TRP HD1 2 35 THR HG1 5.000 . 5.500 4.617 3.679 5.542 0.042 1 0 "[ . 1]" 1
10 1 28 TRP HE3 2 28 TRP QB 4.000 . 4.500 2.822 2.189 3.242 . 0 0 "[ . 1]" 1
11 1 28 TRP HE3 2 28 TRP HZ3 4.000 . 4.500 4.221 3.522 4.542 0.042 8 0 "[ . 1]" 1
12 1 28 TRP HH2 2 47 ILE MG 5.000 . 5.500 4.377 4.138 4.766 . 0 0 "[ . 1]" 1
13 1 28 TRP HZ2 2 32 LEU MD1 5.000 . 5.500 4.045 3.451 4.620 . 0 0 "[ . 1]" 1
14 1 28 TRP HZ2 2 46 THR MG 4.000 . 4.500 4.328 4.091 4.550 0.050 7 0 "[ . 1]" 1
15 1 28 TRP HZ2 2 47 ILE MG 5.000 . 5.500 5.553 5.503 5.589 0.089 9 0 "[ . 1]" 1
16 1 28 TRP HZ3 2 28 TRP HE3 4.000 . 4.500 4.199 3.458 4.562 0.062 2 0 "[ . 1]" 1
17 1 28 TRP HZ3 2 47 ILE MG 5.000 . 5.500 4.886 4.485 5.344 . 0 0 "[ . 1]" 1
18 1 32 LEU MD1 2 28 TRP HD1 5.000 . 5.500 3.732 2.903 4.876 . 0 0 "[ . 1]" 1
19 1 32 LEU MD1 2 28 TRP HZ2 5.000 . 5.500 3.826 3.352 4.395 . 0 0 "[ . 1]" 1
20 1 35 THR HG1 2 28 TRP HD1 5.000 . 5.500 4.724 3.777 5.530 0.030 8 0 "[ . 1]" 1
21 1 35 THR MG 2 25 GLU HB2 4.000 . 4.500 2.376 1.937 2.998 . 0 0 "[ . 1]" 1
22 1 35 THR MG 2 25 GLU HB3 4.000 . 4.500 3.736 3.181 4.470 . 0 0 "[ . 1]" 1
23 1 35 THR MG 2 25 GLU HG2 4.000 . 4.500 3.797 3.262 4.194 . 0 0 "[ . 1]" 1
24 1 35 THR MG 2 25 GLU HG3 4.000 . 4.500 4.412 4.191 4.551 0.051 8 0 "[ . 1]" 1
25 1 35 THR MG 2 26 GLY HA2 4.000 . 4.500 3.416 2.921 4.359 . 0 0 "[ . 1]" 1
26 1 35 THR MG 2 26 GLY HA3 4.000 . 4.500 3.081 2.216 4.218 . 0 0 "[ . 1]" 1
27 1 45 ASP HA 2 49 TYR QE 5.000 . 5.500 5.387 4.975 5.584 0.084 5 0 "[ . 1]" 1
28 1 46 THR MG 2 28 TRP HZ2 4.000 . 4.500 4.212 3.977 4.493 . 0 0 "[ . 1]" 1
29 1 47 ILE HB 2 47 ILE MD 5.000 . 5.500 5.467 5.292 5.547 0.047 2 0 "[ . 1]" 1
30 1 47 ILE HB 2 47 ILE MG 5.000 . 5.500 3.072 2.757 3.474 . 0 0 "[ . 1]" 1
31 1 47 ILE MD 2 47 ILE HB 5.000 . 5.500 5.463 5.182 5.569 0.069 1 0 "[ . 1]" 1
32 1 47 ILE MG 2 28 TRP HH2 5.000 . 5.500 4.418 4.160 4.733 . 0 0 "[ . 1]" 1
33 1 47 ILE MG 2 28 TRP HZ2 5.000 . 5.500 5.551 5.338 5.601 0.101 6 0 "[ . 1]" 1
34 1 47 ILE MG 2 28 TRP HZ3 5.000 . 5.500 4.951 4.392 5.526 0.026 2 0 "[ . 1]" 1
35 1 47 ILE MG 2 47 ILE HB 5.000 . 5.500 3.170 2.900 3.549 . 0 0 "[ . 1]" 1
36 1 48 GLN HA 2 49 TYR QE 5.000 . 5.500 3.913 3.206 4.411 . 0 0 "[ . 1]" 1
37 1 48 GLN HB2 2 48 GLN HG2 4.000 . 4.500 4.465 4.151 4.577 0.077 4 0 "[ . 1]" 1
38 1 48 GLN HB2 2 48 GLN HG3 4.000 . 4.500 3.628 3.108 4.264 . 0 0 "[ . 1]" 1
39 1 48 GLN HB2 2 49 TYR QE 4.000 . 4.500 3.462 2.720 3.989 . 0 0 "[ . 1]" 1
40 1 48 GLN HB3 2 49 TYR QE 5.000 . 5.500 4.795 4.317 5.084 . 0 0 "[ . 1]" 1
41 1 48 GLN HG2 2 48 GLN HB2 4.000 . 4.500 4.303 3.368 4.535 0.035 9 0 "[ . 1]" 1
42 1 48 GLN HG2 2 49 TYR QE 5.000 . 5.500 2.993 2.094 5.016 . 0 0 "[ . 1]" 1
43 1 48 GLN HG3 2 48 GLN HB2 4.000 . 4.500 3.607 2.969 4.462 . 0 0 "[ . 1]" 1
44 1 49 TYR QE 2 45 ASP HA 5.000 . 5.500 5.350 4.900 5.560 0.060 10 0 "[ . 1]" 1
45 1 49 TYR QE 2 48 GLN HA 5.000 . 5.500 4.085 3.567 4.704 . 0 0 "[ . 1]" 1
46 1 49 TYR QE 2 48 GLN HB2 4.000 . 4.500 3.499 2.967 4.237 . 0 0 "[ . 1]" 1
47 1 49 TYR QE 2 48 GLN HB3 5.000 . 5.500 4.792 4.513 5.210 . 0 0 "[ . 1]" 1
48 1 49 TYR QE 2 48 GLN HG2 5.000 . 5.500 2.889 2.315 3.911 . 0 0 "[ . 1]" 1
stop_
save_
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