NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
374455 |
1egs   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1egs
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 55
_Distance_constraint_stats_list.Viol_count 327
_Distance_constraint_stats_list.Viol_total 983.589
_Distance_constraint_stats_list.Viol_max 0.855
_Distance_constraint_stats_list.Viol_rms 0.1091
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0447
_Distance_constraint_stats_list.Viol_average_violations_only 0.1504
_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 THR 1.538 0.157 2 0 "[ . 1 . 2]"
1 3 LYS 9.698 0.855 8 2 "[ .- + 1 . 2]"
1 4 SER 3.321 0.282 14 0 "[ . 1 . 2]"
1 5 ALA 0.074 0.026 5 0 "[ . 1 . 2]"
1 6 GLY 0.004 0.004 16 0 "[ . 1 . 2]"
1 7 GLY 1.194 0.165 16 0 "[ . 1 . 2]"
1 8 ILE 11.222 0.419 5 0 "[ . 1 . 2]"
1 9 VAL 29.765 0.855 8 8 "[ **.**+ * . * *2]"
1 10 LEU 23.976 0.622 12 13 "[ *****- **+ * ***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 THR HA 1 3 LYS H 2.108 . 2.108 2.158 2.126 2.217 0.109 2 0 "[ . 1 . 2]" 1
2 1 2 THR HB 1 2 THR MG 2.590 . 2.590 2.164 2.161 2.176 . 0 0 "[ . 1 . 2]" 1
3 1 2 THR HB 1 3 LYS H 3.389 . 3.389 3.400 3.195 3.546 0.157 2 0 "[ . 1 . 2]" 1
4 1 3 LYS H 1 3 LYS QB . . 2.381 1.995 1.757 2.246 0.043 15 0 "[ . 1 . 2]" 1
5 1 3 LYS HA 1 3 LYS QB 2.667 . 2.667 2.334 2.077 2.611 . 0 0 "[ . 1 . 2]" 1
6 1 3 LYS HA 1 3 LYS HD2 5.000 . 5.000 4.640 3.437 5.088 0.088 17 0 "[ . 1 . 2]" 1
7 1 3 LYS HA 1 4 SER H 2.301 . 2.301 2.326 2.104 2.517 0.216 9 0 "[ . 1 . 2]" 1
8 1 3 LYS HA 1 9 VAL HA 3.161 . 3.161 3.203 2.942 3.616 0.455 9 0 "[ . 1 . 2]" 1
9 1 3 LYS HA 1 9 VAL QG 7.320 . 7.320 3.998 3.429 4.251 . 0 0 "[ . 1 . 2]" 1
10 1 3 LYS QB 1 3 LYS QG . . 2.290 2.061 1.887 2.128 . 0 0 "[ . 1 . 2]" 1
11 1 3 LYS QB 1 4 SER H 2.739 . 2.739 2.830 2.622 3.021 0.282 14 0 "[ . 1 . 2]" 1
12 1 3 LYS QB 1 7 GLY QA 5.000 . 5.000 3.467 2.192 4.212 . 0 0 "[ . 1 . 2]" 1
13 1 3 LYS HD2 1 3 LYS QG . . 2.242 2.263 2.048 2.494 0.252 20 0 "[ . 1 . 2]" 1
14 1 3 LYS HD2 1 9 VAL HA 5.000 . 5.000 4.661 3.417 5.855 0.855 8 2 "[ .- + 1 . 2]" 1
15 1 3 LYS HD3 1 7 GLY QA 5.870 . 5.870 3.654 2.185 5.216 . 0 0 "[ . 1 . 2]" 1
16 1 3 LYS QE 1 9 VAL QG 8.190 . 8.190 3.670 2.109 4.994 . 0 0 "[ . 1 . 2]" 1
17 1 3 LYS QG 1 4 SER H 3.058 . 3.058 2.515 1.711 3.056 0.089 9 0 "[ . 1 . 2]" 1
18 1 3 LYS QG 1 7 GLY QA 5.000 . 5.000 2.682 2.038 4.082 . 0 0 "[ . 1 . 2]" 1
19 1 3 LYS QG 1 9 VAL HA 5.000 . 5.000 3.229 2.197 4.480 . 0 0 "[ . 1 . 2]" 1
20 1 4 SER H 1 4 SER QB 3.080 . 3.080 2.588 2.357 2.823 . 0 0 "[ . 1 . 2]" 1
21 1 4 SER H 1 8 ILE MD 6.020 . 6.020 4.946 3.409 5.165 . 0 0 "[ . 1 . 2]" 1
22 1 4 SER H 1 10 LEU QB 5.870 . 5.870 5.021 4.454 5.185 . 0 0 "[ . 1 . 2]" 1
23 1 4 SER HA 1 4 SER QB 2.600 . 2.600 2.366 2.161 2.506 . 0 0 "[ . 1 . 2]" 1
24 1 4 SER HA 1 5 ALA H 2.439 . 2.439 2.371 2.218 2.465 0.026 5 0 "[ . 1 . 2]" 1
25 1 4 SER QB 1 8 ILE MD 5.880 . 5.880 3.719 2.028 4.493 . 0 0 "[ . 1 . 2]" 1
26 1 4 SER QB 1 8 ILE MG 5.880 . 5.880 3.378 2.106 4.598 . 0 0 "[ . 1 . 2]" 1
27 1 5 ALA H 1 5 ALA MB 2.740 . 2.740 2.248 2.223 2.304 . 0 0 "[ . 1 . 2]" 1
28 1 5 ALA HA 1 5 ALA MB 2.500 . 2.500 2.176 2.169 2.183 . 0 0 "[ . 1 . 2]" 1
29 1 5 ALA HA 1 6 GLY H 2.281 . 2.281 2.182 2.138 2.285 0.004 16 0 "[ . 1 . 2]" 1
30 1 5 ALA MB 1 6 GLY H 6.020 . 6.020 3.262 2.892 3.702 . 0 0 "[ . 1 . 2]" 1
31 1 6 GLY H 1 6 GLY QA 2.550 . 2.550 2.389 2.307 2.502 . 0 0 "[ . 1 . 2]" 1
32 1 7 GLY H 1 7 GLY QA 2.220 . 2.220 2.214 2.150 2.385 0.165 16 0 "[ . 1 . 2]" 1
33 1 7 GLY H 1 8 ILE H 2.597 . 2.597 2.609 2.339 2.709 0.112 17 0 "[ . 1 . 2]" 1
34 1 7 GLY QA 1 8 ILE H 3.340 . 3.340 2.661 2.320 3.028 . 0 0 "[ . 1 . 2]" 1
35 1 7 GLY QA 1 8 ILE MD 5.880 . 5.880 3.811 3.191 4.387 . 0 0 "[ . 1 . 2]" 1
36 1 8 ILE H 1 8 ILE HA 2.772 . 2.772 2.632 2.198 2.833 0.061 3 0 "[ . 1 . 2]" 1
37 1 8 ILE H 1 8 ILE HB 2.174 . 2.174 2.154 1.645 2.285 0.155 9 0 "[ . 1 . 2]" 1
38 1 8 ILE H 1 8 ILE QG . . 2.941 2.398 1.785 3.067 0.126 9 0 "[ . 1 . 2]" 1
39 1 8 ILE H 1 9 VAL H 3.187 . 3.187 3.383 3.214 3.544 0.357 9 0 "[ . 1 . 2]" 1
40 1 8 ILE HA 1 8 ILE MD 3.060 . 3.060 2.423 2.312 2.588 . 0 0 "[ . 1 . 2]" 1
41 1 8 ILE HA 1 8 ILE QG 2.721 . 2.721 2.776 2.607 2.925 0.204 16 0 "[ . 1 . 2]" 1
42 1 8 ILE HA 1 9 VAL H 2.044 . 2.044 2.227 2.024 2.463 0.419 5 0 "[ . 1 . 2]" 1
43 1 8 ILE HB 1 8 ILE MD 3.660 . 3.660 3.048 2.472 3.309 . 0 0 "[ . 1 . 2]" 1
44 1 9 VAL H 1 9 VAL HA 2.762 . 2.762 2.533 2.221 2.877 0.115 12 0 "[ . 1 . 2]" 1
45 1 9 VAL H 1 9 VAL HB 2.219 . 2.219 2.378 2.297 2.503 0.284 9 0 "[ . 1 . 2]" 1
46 1 9 VAL H 1 9 VAL QG 4.070 . 4.070 2.702 2.233 3.126 . 0 0 "[ . 1 . 2]" 1
47 1 9 VAL H 1 10 LEU H 2.862 . 2.862 3.336 3.047 3.413 0.551 7 7 "[ **. +- * . * *2]" 1
48 1 9 VAL HA 1 9 VAL QG 2.630 . 2.630 2.222 2.203 2.288 . 0 0 "[ . 1 . 2]" 1
49 1 9 VAL HA 1 10 LEU H 1.846 . 1.846 2.122 1.982 2.246 0.400 18 0 "[ . 1 . 2]" 1
50 1 10 LEU H 1 10 LEU HA 2.573 . 2.573 2.554 2.354 2.616 0.043 18 0 "[ . 1 . 2]" 1
51 1 10 LEU H 1 10 LEU QB 2.680 . 2.680 2.352 2.034 2.558 . 0 0 "[ . 1 . 2]" 1
52 1 10 LEU H 1 10 LEU QD . . 3.180 2.385 1.801 2.760 . 0 0 "[ . 1 . 2]" 1
53 1 10 LEU H 1 10 LEU HG 2.491 . 2.491 2.306 1.760 3.113 0.622 12 7 "[ *- **+ * * 2]" 1
54 1 10 LEU HA 1 10 LEU QD 3.330 . 3.330 2.429 2.031 2.583 . 0 0 "[ . 1 . 2]" 1
55 1 10 LEU HA 1 10 LEU HG 2.319 . 2.319 2.551 2.455 2.789 0.470 9 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Saturday, May 11, 2024 3:14:26 PM GMT (wattos1)