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 |
|
|
500500 |
2l98   |
17440 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l98
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 24
_Distance_constraint_stats_list.Viol_count 23
_Distance_constraint_stats_list.Viol_total 4.497
_Distance_constraint_stats_list.Viol_max 0.114
_Distance_constraint_stats_list.Viol_rms 0.0056
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0005
_Distance_constraint_stats_list.Viol_average_violations_only 0.0098
_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 11 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 28 LEU 0.114 0.114 6 0 "[ . 1 . 2]"
1 32 LEU 0.114 0.114 6 0 "[ . 1 . 2]"
1 35 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 47 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 68 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 VAL 0.064 0.035 6 0 "[ . 1 . 2]"
4 1 STL 0.225 0.114 6 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 11 LEU QD 4 1 STL H10 6.000 . 6.000 2.419 1.978 2.592 . 0 0 "[ . 1 . 2]" 1
2 1 11 LEU QD 4 1 STL H11 6.000 . 6.000 3.967 3.756 4.029 . 0 0 "[ . 1 . 2]" 1
3 1 11 LEU QD 4 1 STL H2 6.000 . 6.000 4.509 4.463 4.539 . 0 0 "[ . 1 . 2]" 1
4 1 11 LEU QD 4 1 STL H4 6.000 . 6.000 2.738 2.196 3.540 . 0 0 "[ . 1 . 2]" 1
5 1 28 LEU QD 4 1 STL H10 6.000 . 6.000 2.839 2.370 3.537 . 0 0 "[ . 1 . 2]" 1
6 1 28 LEU QD 4 1 STL H11 6.000 . 6.000 2.497 1.686 3.089 0.114 6 0 "[ . 1 . 2]" 1
7 1 28 LEU QD 4 1 STL H4 6.000 . 6.000 3.336 2.908 3.552 . 0 0 "[ . 1 . 2]" 1
8 1 32 LEU QD 4 1 STL H10 6.000 . 6.000 2.966 2.380 3.772 . 0 0 "[ . 1 . 2]" 1
9 1 32 LEU QD 4 1 STL H4 6.000 . 6.000 3.347 2.914 3.569 . 0 0 "[ . 1 . 2]" 1
10 1 35 THR MG 4 1 STL H2 6.000 . 6.000 4.342 2.781 5.033 . 0 0 "[ . 1 . 2]" 1
11 1 35 THR MG 4 1 STL H4 6.000 . 6.000 4.177 3.121 4.480 . 0 0 "[ . 1 . 2]" 1
12 1 47 LEU QD 4 1 STL H10 6.000 . 6.000 2.225 1.852 2.895 . 0 0 "[ . 1 . 2]" 1
13 1 47 LEU QD 4 1 STL H11 6.000 . 6.000 2.828 2.371 3.507 . 0 0 "[ . 1 . 2]" 1
14 1 47 LEU QD 4 1 STL H4 6.000 . 6.000 4.035 4.008 4.060 . 0 0 "[ . 1 . 2]" 1
15 1 68 MET ME 4 1 STL H10 6.000 . 6.000 3.746 2.676 4.473 . 0 0 "[ . 1 . 2]" 1
16 1 68 MET ME 4 1 STL H4 6.000 . 6.000 4.270 2.928 4.508 . 0 0 "[ . 1 . 2]" 1
17 1 71 VAL QG 4 1 STL H10 6.000 . 6.000 3.038 2.474 3.560 . 0 0 "[ . 1 . 2]" 1
18 1 71 VAL QG 4 1 STL H11 6.000 . 6.000 4.000 3.913 4.071 . 0 0 "[ . 1 . 2]" 1
19 1 71 VAL QG 4 1 STL H4 6.000 . 6.000 2.547 1.765 3.806 0.035 6 0 "[ . 1 . 2]" 1
20 4 1 STL H10 4 1 STL H7 2.600 . 2.600 2.314 2.176 2.417 . 0 0 "[ . 1 . 2]" 1
21 4 1 STL H10 4 1 STL H8 2.600 . 2.600 2.254 2.187 2.337 . 0 0 "[ . 1 . 2]" 1
22 4 1 STL H4 4 1 STL H7 2.600 . 2.600 2.499 2.415 2.548 . 0 0 "[ . 1 . 2]" 1
23 4 1 STL H4 4 1 STL H8 2.600 . 2.600 2.236 1.952 2.373 . 0 0 "[ . 1 . 2]" 1
24 4 1 STL H7 4 1 STL H8 2.920 2.920 2.920 2.918 2.915 2.920 0.005 5 0 "[ . 1 . 2]" 1
stop_
save_
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