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 |
|
|
637368 |
6gw7   |
34292 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6gw7
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 18
_Distance_constraint_stats_list.Viol_count 130
_Distance_constraint_stats_list.Viol_total 130.948
_Distance_constraint_stats_list.Viol_max 0.216
_Distance_constraint_stats_list.Viol_rms 0.0415
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0182
_Distance_constraint_stats_list.Viol_average_violations_only 0.0504
_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 ASP 3.235 0.216 18 0 "[ . 1 . 2]"
1 19 GLU 3.235 0.216 18 0 "[ . 1 . 2]"
1 27 TYR 0.582 0.058 9 0 "[ . 1 . 2]"
1 28 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 31 TYR 0.582 0.058 9 0 "[ . 1 . 2]"
1 32 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 37 LYS 1.607 0.098 7 0 "[ . 1 . 2]"
1 39 LEU 0.518 0.056 5 0 "[ . 1 . 2]"
1 40 GLU 0.176 0.045 11 0 "[ . 1 . 2]"
1 41 TYR 1.971 0.098 7 0 "[ . 1 . 2]"
1 43 LEU 0.518 0.056 5 0 "[ . 1 . 2]"
1 44 LEU 0.176 0.045 11 0 "[ . 1 . 2]"
1 45 GLY 0.363 0.043 18 0 "[ . 1 . 2]"
1 48 LYS 0.065 0.048 12 0 "[ . 1 . 2]"
1 55 VAL 0.065 0.048 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 15 ASP O 1 19 GLU H 2.200 . 2.300 2.462 2.350 2.516 0.216 18 0 "[ . 1 . 2]" 1
2 1 15 ASP O 1 19 GLU N 3.200 2.900 3.300 3.146 3.071 3.215 . 0 0 "[ . 1 . 2]" 1
3 1 27 TYR O 1 31 TYR H 2.200 . 2.300 2.328 2.307 2.358 0.058 9 0 "[ . 1 . 2]" 1
4 1 27 TYR O 1 31 TYR N 3.200 2.900 3.300 3.002 2.873 3.116 0.027 12 0 "[ . 1 . 2]" 1
5 1 28 GLU O 1 32 LEU H 2.200 . 2.300 2.001 1.916 2.068 . 0 0 "[ . 1 . 2]" 1
6 1 28 GLU O 1 32 LEU N 3.200 2.900 3.300 2.989 2.907 3.063 . 0 0 "[ . 1 . 2]" 1
7 1 37 LYS O 1 41 TYR H 2.200 . 2.300 2.377 2.355 2.398 0.098 7 0 "[ . 1 . 2]" 1
8 1 37 LYS O 1 41 TYR N 3.200 2.900 3.300 3.292 3.258 3.321 0.021 12 0 "[ . 1 . 2]" 1
9 1 39 LEU O 1 43 LEU H 2.200 . 2.300 2.325 2.301 2.356 0.056 5 0 "[ . 1 . 2]" 1
10 1 39 LEU O 1 43 LEU N 3.200 2.900 3.300 3.253 3.211 3.316 0.016 5 0 "[ . 1 . 2]" 1
11 1 40 GLU O 1 44 LEU H 2.200 . 2.300 2.306 2.256 2.345 0.045 11 0 "[ . 1 . 2]" 1
12 1 40 GLU O 1 44 LEU N 3.200 2.900 3.300 2.951 2.913 3.012 . 0 0 "[ . 1 . 2]" 1
13 1 41 TYR O 1 45 GLY H 2.200 . 2.300 2.314 2.241 2.343 0.043 18 0 "[ . 1 . 2]" 1
14 1 41 TYR O 1 45 GLY N 3.200 2.900 3.300 3.219 3.138 3.309 0.009 11 0 "[ . 1 . 2]" 1
15 1 48 LYS H 1 55 VAL O 2.200 . 2.300 2.172 2.058 2.348 0.048 12 0 "[ . 1 . 2]" 1
16 1 48 LYS N 1 55 VAL O 3.200 2.900 3.300 3.123 3.011 3.227 . 0 0 "[ . 1 . 2]" 1
17 1 48 LYS O 1 55 VAL H 2.200 . 2.300 2.014 1.904 2.205 . 0 0 "[ . 1 . 2]" 1
18 1 48 LYS O 1 55 VAL N 3.200 2.900 3.300 2.968 2.883 3.045 0.017 17 0 "[ . 1 . 2]" 1
stop_
save_
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