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 |
|
|
626534 |
5oek   |
34160 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5oek
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 17
_Distance_constraint_stats_list.Viol_count 146
_Distance_constraint_stats_list.Viol_total 242.026
_Distance_constraint_stats_list.Viol_max 0.263
_Distance_constraint_stats_list.Viol_rms 0.0717
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0356
_Distance_constraint_stats_list.Viol_average_violations_only 0.0829
_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 19 ILE 1.049 0.085 17 0 "[ . 1 . 2]"
1 22 PHE 3.098 0.263 15 0 "[ . 1 . 2]"
1 25 PHE 0.014 0.005 15 0 "[ . 1 . 2]"
1 27 LEU 3.060 0.257 9 0 "[ . 1 . 2]"
1 29 VAL 2.511 0.248 3 0 "[ . 1 . 2]"
1 30 MET 2.371 0.242 8 0 "[ . 1 . 2]"
2 19 ILE 1.049 0.085 17 0 "[ . 1 . 2]"
2 22 PHE 3.060 0.257 9 0 "[ . 1 . 2]"
2 25 PHE 0.020 0.004 11 0 "[ . 1 . 2]"
2 27 LEU 3.098 0.263 15 0 "[ . 1 . 2]"
2 29 VAL 2.351 0.242 8 0 "[ . 1 . 2]"
2 30 MET 2.525 0.248 3 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 19 ILE MD 2 19 ILE MD . . 3.500 2.403 1.904 2.638 . 0 0 "[ . 1 . 2]" 1
2 1 19 ILE MD 2 19 ILE HG12 . . 4.000 3.692 2.162 4.027 0.027 16 0 "[ . 1 . 2]" 1
3 1 19 ILE MD 2 19 ILE MG . . 3.500 3.310 1.878 3.519 0.019 2 0 "[ . 1 . 2]" 1
4 1 19 ILE HG12 2 19 ILE MD . . 4.000 3.664 2.247 4.022 0.022 20 0 "[ . 1 . 2]" 1
5 1 19 ILE HG12 2 19 ILE MG . . 4.000 3.617 3.196 4.085 0.085 17 0 "[ . 1 . 2]" 1
6 1 19 ILE MG 2 19 ILE MD . . 3.500 3.230 1.833 3.534 0.034 11 0 "[ . 1 . 2]" 1
7 1 19 ILE MG 2 19 ILE HG12 . . 4.000 3.640 3.171 4.083 0.083 13 0 "[ . 1 . 2]" 1
8 1 19 ILE MG 2 19 ILE MG . . 3.500 3.511 3.503 3.529 0.029 17 0 "[ . 1 . 2]" 1
9 1 22 PHE QE 2 27 LEU QD . . 3.000 3.143 2.855 3.263 0.263 15 0 "[ . 1 . 2]" 1
10 1 25 PHE QE 2 29 VAL QG . . 3.000 2.130 1.855 2.476 . 0 0 "[ . 1 . 2]" 1
11 1 25 PHE QE 2 30 MET ME . . 3.000 2.662 2.311 3.005 0.005 15 0 "[ . 1 . 2]" 1
12 1 27 LEU QD 2 22 PHE QE . . 3.000 3.136 2.825 3.257 0.257 9 0 "[ . 1 . 2]" 1
13 1 29 VAL QG 2 25 PHE QE . . 3.000 2.128 1.848 2.472 . 0 0 "[ . 1 . 2]" 1
14 1 29 VAL QG 2 29 VAL QG . . 3.500 1.637 1.559 1.728 . 0 0 "[ . 1 . 2]" 1
15 1 29 VAL QG 2 30 MET ME . . 3.000 3.126 3.034 3.248 0.248 3 0 "[ . 1 . 2]" 1
16 1 30 MET ME 2 25 PHE QE . . 3.000 2.650 2.291 3.004 0.004 11 0 "[ . 1 . 2]" 1
17 1 30 MET ME 2 29 VAL QG . . 3.000 3.118 3.039 3.242 0.242 8 0 "[ . 1 . 2]" 1
stop_
save_
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