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 |
|
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494816 |
2kxx   |
16926 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kxx
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 20
_Distance_constraint_stats_list.Viol_count 339
_Distance_constraint_stats_list.Viol_total 1952.756
_Distance_constraint_stats_list.Viol_max 0.684
_Distance_constraint_stats_list.Viol_rms 0.2038
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2441
_Distance_constraint_stats_list.Viol_average_violations_only 0.2880
_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 57 TRP 19.156 0.523 7 1 "[ . + 1 . 2]"
1 59 TYR 8.742 0.450 4 0 "[ . 1 . 2]"
1 74 THR 21.907 0.596 20 9 "[ * *.* * ** * - +]"
1 75 LEU 8.742 0.450 4 0 "[ . 1 . 2]"
1 76 THR 7.912 0.450 20 0 "[ . 1 . 2]"
1 77 LEU 19.156 0.523 7 1 "[ . + 1 . 2]"
1 78 THR 39.920 0.684 7 20 [******+*****-*******]
1 87 ASN 39.920 0.684 7 20 [******+*****-*******]
1 89 ASP 7.912 0.450 20 0 "[ . 1 . 2]"
1 91 LYS 21.907 0.596 20 9 "[ * *.* * ** * - +]"
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 57 TRP H 1 77 LEU O . . 1.800 2.122 1.921 2.274 0.474 7 0 "[ . 1 . 2]" 1
2 1 57 TRP N 1 77 LEU O . . 2.700 3.068 2.870 3.223 0.523 7 1 "[ . + 1 . 2]" 1
3 1 57 TRP O 1 77 LEU H . . 1.800 1.931 1.821 2.017 0.217 4 0 "[ . 1 . 2]" 1
4 1 57 TRP O 1 77 LEU N . . 2.700 2.836 2.735 2.903 0.203 4 0 "[ . 1 . 2]" 1
5 1 59 TYR H 1 75 LEU O . . 1.800 1.916 1.791 2.059 0.259 5 0 "[ . 1 . 2]" 1
6 1 59 TYR N 1 75 LEU O . . 2.700 2.822 2.721 2.932 0.232 5 0 "[ . 1 . 2]" 1
7 1 59 TYR O 1 75 LEU H . . 1.800 1.896 1.686 2.250 0.450 4 0 "[ . 1 . 2]" 1
8 1 59 TYR O 1 75 LEU N . . 2.700 2.787 2.626 3.104 0.404 4 0 "[ . 1 . 2]" 1
9 1 74 THR H 1 91 LYS O . . 1.800 1.941 1.647 2.142 0.342 3 0 "[ . 1 . 2]" 1
10 1 74 THR N 1 91 LYS O . . 2.700 2.698 2.583 2.782 0.082 2 0 "[ . 1 . 2]" 1
11 1 74 THR O 1 91 LYS H . . 1.800 2.259 1.981 2.388 0.588 6 8 "[ * *.+ ** * - *]" 1
12 1 74 THR O 1 91 LYS N . . 2.700 3.164 2.880 3.296 0.596 20 9 "[ * *.* * *- * * +]" 1
13 1 76 THR H 1 89 ASP O . . 1.800 1.643 1.585 1.731 . 0 0 "[ . 1 . 2]" 1
14 1 76 THR N 1 89 ASP O . . 2.700 2.605 2.560 2.652 . 0 0 "[ . 1 . 2]" 1
15 1 76 THR O 1 89 ASP H . . 1.800 2.028 1.878 2.250 0.450 20 0 "[ . 1 . 2]" 1
16 1 76 THR O 1 89 ASP N . . 2.700 2.868 2.771 3.062 0.362 20 0 "[ . 1 . 2]" 1
17 1 78 THR H 1 87 ASN O . . 1.800 2.164 2.048 2.296 0.496 18 0 "[ . 1 . 2]" 1
18 1 78 THR N 1 87 ASN O . . 2.700 3.117 3.005 3.253 0.553 15 6 "[ * .* 1 - + **2]" 1
19 1 78 THR O 1 87 ASN H . . 1.800 2.364 2.337 2.397 0.597 7 20 [******+**********-**] 1
20 1 78 THR O 1 87 ASN N . . 2.700 3.351 3.322 3.384 0.684 7 20 [******+******-******] 1
stop_
save_
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