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 |
|
|
397975 |
1t54   |
6218 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1t54
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 49
_Distance_constraint_stats_list.Viol_count 157
_Distance_constraint_stats_list.Viol_total 90.236
_Distance_constraint_stats_list.Viol_max 0.074
_Distance_constraint_stats_list.Viol_rms 0.0141
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0046
_Distance_constraint_stats_list.Viol_average_violations_only 0.0287
_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 LEU 0.011 0.009 17 0 "[ . 1 . 2]"
1 3 GLY 0.652 0.070 10 0 "[ . 1 . 2]"
1 4 LYS 0.701 0.070 10 0 "[ . 1 . 2]"
1 5 ILE 1.028 0.071 7 0 "[ . 1 . 2]"
1 6 ALA 1.084 0.071 7 0 "[ . 1 . 2]"
1 7 GLU 0.563 0.072 7 0 "[ . 1 . 2]"
1 8 GLY 0.911 0.073 20 0 "[ . 1 . 2]"
1 9 ILE 1.677 0.074 15 0 "[ . 1 . 2]"
1 10 LYS 1.185 0.074 15 0 "[ . 1 . 2]"
1 11 SER 0.338 0.073 15 0 "[ . 1 . 2]"
1 12 LEU 0.616 0.073 15 0 "[ . 1 . 2]"
1 13 PHE 0.258 0.071 17 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 LEU HA 1 3 GLY H 3.000 . 3.500 2.595 2.215 3.509 0.009 17 0 "[ . 1 . 2]" 1
2 1 3 GLY H 1 4 LYS H 2.500 . 2.700 2.279 1.870 2.715 0.015 3 0 "[ . 1 . 2]" 1
3 1 3 GLY HA2 1 4 LYS H 3.000 . 3.500 3.111 2.439 3.570 0.070 10 0 "[ . 1 . 2]" 1
4 1 3 GLY HA3 1 4 LYS H 3.000 . 3.500 3.256 2.426 3.565 0.065 16 0 "[ . 1 . 2]" 1
5 1 4 LYS H 1 5 ILE H 3.000 . 3.500 2.878 2.034 3.505 0.005 17 0 "[ . 1 . 2]" 1
6 1 4 LYS HA 1 5 ILE H 3.000 . 3.500 2.872 2.338 3.516 0.016 20 0 "[ . 1 . 2]" 1
7 1 4 LYS HA 1 6 ALA H 4.000 . 5.000 3.917 3.437 4.441 . 0 0 "[ . 1 . 2]" 1
8 1 4 LYS HA 1 7 GLU H 3.000 . 3.500 3.373 2.826 3.510 0.010 4 0 "[ . 1 . 2]" 1
9 1 4 LYS HB2 1 5 ILE H 4.000 . 5.000 4.376 3.376 4.679 . 0 0 "[ . 1 . 2]" 1
10 1 4 LYS HB3 1 5 ILE H 4.000 . 5.000 4.187 2.834 4.677 . 0 0 "[ . 1 . 2]" 1
11 1 4 LYS HG3 1 5 ILE H 4.000 . 5.000 4.398 3.378 4.969 . 0 0 "[ . 1 . 2]" 1
12 1 5 ILE H 1 6 ALA H 2.500 . 3.200 2.508 1.878 3.191 . 0 0 "[ . 1 . 2]" 1
13 1 5 ILE HA 1 6 ALA H 3.000 . 3.500 3.545 3.526 3.571 0.071 7 0 "[ . 1 . 2]" 1
14 1 5 ILE HA 1 7 GLU H 4.000 . 5.000 4.497 3.698 5.003 0.003 10 0 "[ . 1 . 2]" 1
15 1 5 ILE HB 1 6 ALA H 2.500 . 2.700 2.547 2.012 2.720 0.020 8 0 "[ . 1 . 2]" 1
16 1 5 ILE MG 1 6 ALA H 3.000 . 5.000 3.388 2.577 3.838 . 0 0 "[ . 1 . 2]" 1
17 1 6 ALA H 1 7 GLU H 3.000 . 3.500 2.157 1.864 2.861 . 0 0 "[ . 1 . 2]" 1
18 1 6 ALA HA 1 7 GLU H 3.000 . 3.500 3.275 3.010 3.556 0.056 19 0 "[ . 1 . 2]" 1
19 1 6 ALA MB 1 7 GLU H 2.500 . 4.200 3.225 2.547 3.554 . 0 0 "[ . 1 . 2]" 1
20 1 6 ALA MB 1 9 ILE H 4.000 . 6.000 4.642 3.641 5.008 . 0 0 "[ . 1 . 2]" 1
21 1 7 GLU H 1 8 GLY H 3.000 . 3.500 2.768 1.878 3.545 0.045 7 0 "[ . 1 . 2]" 1
22 1 7 GLU HA 1 8 GLY H 3.000 . 3.500 3.498 3.429 3.572 0.072 7 0 "[ . 1 . 2]" 1
23 1 7 GLU HB2 1 8 GLY H 3.000 . 3.500 3.429 2.989 3.505 0.005 10 0 "[ . 1 . 2]" 1
24 1 7 GLU HB3 1 8 GLY H 3.000 . 3.500 3.017 1.870 3.512 0.012 11 0 "[ . 1 . 2]" 1
25 1 8 GLY H 1 9 ILE H 3.000 . 3.500 2.924 1.866 3.517 0.017 4 0 "[ . 1 . 2]" 1
26 1 8 GLY HA2 1 9 ILE H 3.000 . 3.500 3.159 2.271 3.573 0.073 20 0 "[ . 1 . 2]" 1
27 1 8 GLY HA3 1 9 ILE H 3.000 . 3.500 3.021 2.274 3.546 0.046 16 0 "[ . 1 . 2]" 1
28 1 9 ILE H 1 10 LYS H 2.500 . 2.700 1.901 1.845 2.044 . 0 0 "[ . 1 . 2]" 1
29 1 9 ILE H 1 10 LYS HB2 3.000 . 3.500 3.461 3.285 3.513 0.013 16 0 "[ . 1 . 2]" 1
30 1 9 ILE HA 1 10 LYS H 3.000 . 3.500 3.542 3.487 3.563 0.063 3 0 "[ . 1 . 2]" 1
31 1 9 ILE HA 1 12 LEU H 3.000 . 3.500 3.318 2.843 3.515 0.015 15 0 "[ . 1 . 2]" 1
32 1 9 ILE HA 1 13 PHE QE 4.000 . 7.000 4.855 2.385 6.221 . 0 0 "[ . 1 . 2]" 1
33 1 9 ILE HB 1 10 LYS H 3.000 . 3.500 3.189 2.409 3.574 0.074 15 0 "[ . 1 . 2]" 1
34 1 9 ILE MD 1 10 LYS H 3.000 . 5.000 3.430 2.736 4.191 . 0 0 "[ . 1 . 2]" 1
35 1 9 ILE HG12 1 10 LYS H 4.000 . 5.000 3.666 1.907 5.015 0.015 16 0 "[ . 1 . 2]" 1
36 1 9 ILE MG 1 10 LYS H 3.000 . 5.000 3.777 1.785 4.106 0.015 15 0 "[ . 1 . 2]" 1
37 1 9 ILE MG 1 13 PHE QE 4.000 . 7.000 4.442 2.594 5.202 . 0 0 "[ . 1 . 2]" 1
38 1 10 LYS H 1 11 SER H 3.000 . 3.500 2.939 2.559 3.325 . 0 0 "[ . 1 . 2]" 1
39 1 10 LYS HA 1 11 SER H 4.000 . 5.000 3.557 3.493 3.595 . 0 0 "[ . 1 . 2]" 1
40 1 10 LYS HB2 1 11 SER H 4.000 . 5.000 2.986 2.202 3.566 . 0 0 "[ . 1 . 2]" 1
41 1 10 LYS HB3 1 11 SER H 4.000 . 5.000 2.846 2.019 3.449 . 0 0 "[ . 1 . 2]" 1
42 1 11 SER H 1 12 LEU H 3.000 . 3.500 2.590 2.311 2.979 . 0 0 "[ . 1 . 2]" 1
43 1 11 SER H 1 12 LEU QB 4.000 . 6.000 4.583 3.836 5.199 . 0 0 "[ . 1 . 2]" 1
44 1 11 SER HA 1 12 LEU H 3.000 . 3.500 3.462 3.191 3.573 0.073 15 0 "[ . 1 . 2]" 1
45 1 11 SER QB 1 12 LEU H 3.000 . 4.500 3.017 2.055 3.565 . 0 0 "[ . 1 . 2]" 1
46 1 12 LEU HA 1 13 PHE H 3.000 . 3.500 3.022 2.428 3.571 0.071 17 0 "[ . 1 . 2]" 1
47 1 12 LEU QB 1 13 PHE QE 4.000 . 7.000 4.215 2.469 5.557 . 0 0 "[ . 1 . 2]" 1
48 1 12 LEU MD1 1 13 PHE QE 4.000 . 7.000 4.354 2.939 5.197 . 0 0 "[ . 1 . 2]" 1
49 1 12 LEU MD2 1 13 PHE QE 4.000 . 7.000 3.737 2.610 5.187 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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