NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
596889 |
2n8v   |
25867 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2n8v
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 36
_Distance_constraint_stats_list.Viol_count 49
_Distance_constraint_stats_list.Viol_total 104.946
_Distance_constraint_stats_list.Viol_max 0.458
_Distance_constraint_stats_list.Viol_rms 0.0898
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0292
_Distance_constraint_stats_list.Viol_average_violations_only 0.2142
_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 G 0.000 0.000 . 0 "[ . 1]"
1 3 A 0.000 0.000 . 0 "[ . 1]"
1 4 A 1.192 0.148 10 0 "[ . 1]"
1 7 G 0.000 0.000 . 0 "[ . 1]"
1 9 U 0.000 0.000 . 0 "[ . 1]"
1 10 G 0.000 0.000 . 0 "[ . 1]"
1 11 U 0.000 0.000 . 0 "[ . 1]"
1 12 A 0.000 0.000 . 0 "[ . 1]"
1 15 G 0.000 0.000 . 0 "[ . 1]"
1 16 G 0.000 0.000 . 0 "[ . 1]"
1 17 G 0.000 0.000 . 0 "[ . 1]"
1 19 A 0.000 0.000 . 0 "[ . 1]"
1 20 G 2.909 0.330 1 0 "[ . 1]"
1 22 U 7.290 0.458 4 0 "[ . 1]"
1 23 A 4.381 0.458 4 0 "[ . 1]"
1 25 A 0.000 0.000 . 0 "[ . 1]"
1 26 G 0.000 0.000 . 0 "[ . 1]"
1 29 G 0.245 0.093 6 0 "[ . 1]"
1 30 U 0.245 0.093 6 0 "[ . 1]"
1 32 G 0.000 0.000 . 0 "[ . 1]"
1 33 U 0.000 0.000 . 0 "[ . 1]"
1 34 A 0.000 0.000 . 0 "[ . 1]"
1 35 U 0.091 0.055 4 0 "[ . 1]"
1 36 G 0.091 0.055 4 0 "[ . 1]"
1 37 G 0.095 0.095 5 0 "[ . 1]"
1 38 U 0.095 0.095 5 0 "[ . 1]"
1 44 A 0.000 0.000 . 0 "[ . 1]"
1 45 U 0.000 0.000 . 0 "[ . 1]"
1 46 G 0.000 0.000 . 0 "[ . 1]"
1 48 G 0.000 0.000 . 0 "[ . 1]"
1 49 G 0.000 0.000 . 0 "[ . 1]"
1 51 G 0.000 0.000 . 0 "[ . 1]"
1 52 U 0.000 0.000 . 0 "[ . 1]"
1 53 U 1.192 0.148 10 0 "[ . 1]"
1 65 U 1.582 0.185 5 0 "[ . 1]"
1 66 G 1.582 0.185 5 0 "[ . 1]"
1 69 U 0.000 0.000 . 0 "[ . 1]"
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 G H1 1 53 U H3 4.500 2.800 5.400 4.572 4.385 4.724 . 0 0 "[ . 1]" 1
2 1 3 A H2 1 53 U H3 2.500 . 3.000 2.716 2.572 2.829 . 0 0 "[ . 1]" 1
3 1 4 A H2 1 52 U H3 2.500 . 3.000 2.628 2.570 2.679 . 0 0 "[ . 1]" 1
4 1 4 A H2 1 53 U H3 2.500 . 3.000 3.119 3.091 3.148 0.148 10 0 "[ . 1]" 1
5 1 7 G H1 1 26 G H1 4.500 2.800 5.400 3.558 3.319 3.717 . 0 0 "[ . 1]" 1
6 1 9 U H3 1 10 G H1 4.500 2.800 5.400 4.905 4.848 4.977 . 0 0 "[ . 1]" 1
7 1 9 U H3 1 25 A H2 2.500 . 3.000 2.765 2.711 2.843 . 0 0 "[ . 1]" 1
8 1 9 U H3 1 26 G H1 4.500 2.800 5.400 4.086 3.917 4.252 . 0 0 "[ . 1]" 1
9 1 11 U H3 1 22 U H3 4.500 2.800 5.400 4.467 4.375 4.525 . 0 0 "[ . 1]" 1
10 1 11 U H3 1 23 A H2 2.500 . 3.000 2.421 2.369 2.475 . 0 0 "[ . 1]" 1
11 1 12 A H2 1 22 U H3 2.500 . 3.000 2.686 2.636 2.775 . 0 0 "[ . 1]" 1
12 1 15 G H1 1 69 U H3 3.500 2.200 4.200 2.728 2.586 3.022 . 0 0 "[ . 1]" 1
13 1 16 G H1 1 17 G H1 4.500 2.800 5.400 3.708 3.517 3.870 . 0 0 "[ . 1]" 1
14 1 16 G H1 1 69 U H3 4.500 2.800 5.400 4.138 3.942 4.350 . 0 0 "[ . 1]" 1
15 1 17 G H1 1 66 G H1 4.500 2.800 5.400 3.391 3.241 3.637 . 0 0 "[ . 1]" 1
16 1 19 A H2 1 65 U H3 2.500 . 3.000 2.525 2.495 2.545 . 0 0 "[ . 1]" 1
17 1 20 G H1 1 22 U H3 4.500 2.800 5.400 5.691 5.654 5.730 0.330 1 0 "[ . 1]" 1
18 1 22 U H3 1 23 A H2 2.500 . 3.000 3.438 3.411 3.458 0.458 4 0 "[ . 1]" 1
19 1 29 G H1 1 30 U H3 4.500 2.800 5.400 2.810 2.707 2.952 0.093 6 0 "[ . 1]" 1
20 1 29 G H1 1 49 G H1 4.500 2.800 5.400 4.227 4.007 4.412 . 0 0 "[ . 1]" 1
21 1 30 U H3 1 49 G H1 3.500 2.200 4.200 2.803 2.504 2.974 . 0 0 "[ . 1]" 1
22 1 32 G H1 1 33 U H3 4.500 2.800 5.400 4.056 3.936 4.190 . 0 0 "[ . 1]" 1
23 1 32 G H1 1 46 G H1 4.500 2.800 5.400 4.737 4.404 5.147 . 0 0 "[ . 1]" 1
24 1 32 G H1 1 48 G H1 4.500 2.800 5.400 4.031 3.721 4.164 . 0 0 "[ . 1]" 1
25 1 33 U H3 1 45 U H3 4.500 2.800 5.400 5.190 5.122 5.242 . 0 0 "[ . 1]" 1
26 1 33 U H3 1 46 G H1 3.500 2.200 4.200 2.815 2.629 2.906 . 0 0 "[ . 1]" 1
27 1 34 A H2 1 45 U H3 2.500 . 3.000 2.662 2.569 2.709 . 0 0 "[ . 1]" 1
28 1 35 U H3 1 36 G H1 4.500 2.800 5.400 5.218 4.952 5.455 0.055 4 0 "[ . 1]" 1
29 1 35 U H3 1 44 A H2 2.500 . 3.000 2.711 2.664 2.754 . 0 0 "[ . 1]" 1
30 1 35 U H3 1 45 U H3 4.500 2.800 5.400 4.158 4.068 4.313 . 0 0 "[ . 1]" 1
31 1 36 G H1 1 37 G H1 4.500 2.800 5.400 4.843 4.371 5.312 . 0 0 "[ . 1]" 1
32 1 37 G H1 1 38 U H3 4.500 2.800 5.400 4.717 4.257 5.495 0.095 5 0 "[ . 1]" 1
33 1 45 U H3 1 46 G H1 4.500 2.800 5.400 5.137 4.850 5.287 . 0 0 "[ . 1]" 1
34 1 51 G H1 1 52 U H3 4.500 2.800 5.400 3.750 3.577 3.887 . 0 0 "[ . 1]" 1
35 1 52 U H3 1 53 U H3 4.500 2.800 5.400 4.060 3.954 4.157 . 0 0 "[ . 1]" 1
36 1 65 U H3 1 66 G H1 4.500 2.800 5.400 5.558 5.522 5.585 0.185 5 0 "[ . 1]" 1
stop_
save_
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