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 |
|
|
611684 |
2nar   |
25944 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2nar
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 22
_Distance_constraint_stats_list.Viol_count 17
_Distance_constraint_stats_list.Viol_total 9.163
_Distance_constraint_stats_list.Viol_max 0.088
_Distance_constraint_stats_list.Viol_rms 0.0167
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0042
_Distance_constraint_stats_list.Viol_average_violations_only 0.0539
_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 13 PHE 0.916 0.088 9 0 "[ . 1]"
1 44 TRP 0.778 0.088 9 0 "[ . 1]"
1 45 TRP 0.139 0.034 2 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 13 PHE H 1 45 TRP HE1 . . 5.320 5.204 5.156 5.251 . 0 0 "[ . 1]" 1
2 1 13 PHE HA 1 45 TRP HE1 . . 4.540 4.537 4.444 4.574 0.034 2 0 "[ . 1]" 1
3 1 13 PHE QB 1 44 TRP HE3 . . 3.980 3.702 3.554 3.812 . 0 0 "[ . 1]" 1
4 1 13 PHE QB 1 44 TRP HZ3 . . 4.780 3.652 3.554 3.742 . 0 0 "[ . 1]" 1
5 1 13 PHE QB 1 45 TRP HD1 . . 4.060 3.846 3.748 3.901 . 0 0 "[ . 1]" 1
6 1 13 PHE QB 1 45 TRP HE1 . . 4.180 2.087 1.994 2.151 . 0 0 "[ . 1]" 1
7 1 13 PHE QB 1 45 TRP HH2 . . 4.880 4.329 4.238 4.391 . 0 0 "[ . 1]" 1
8 1 13 PHE QB 1 45 TRP HZ2 . . 5.020 2.479 2.390 2.544 . 0 0 "[ . 1]" 1
9 1 13 PHE QD 1 44 TRP HB3 . . 4.530 3.414 3.311 3.472 . 0 0 "[ . 1]" 1
10 1 13 PHE QD 1 44 TRP HZ3 . . 4.230 3.660 3.515 3.709 . 0 0 "[ . 1]" 1
11 1 13 PHE QD 1 45 TRP H . . 5.280 4.773 4.728 4.805 . 0 0 "[ . 1]" 1
12 1 13 PHE QD 1 45 TRP HE1 . . 5.000 3.894 3.794 4.029 . 0 0 "[ . 1]" 1
13 1 13 PHE QE 1 44 TRP H . . 4.940 4.701 4.688 4.712 . 0 0 "[ . 1]" 1
14 1 13 PHE QE 1 44 TRP HA . . 5.090 4.746 4.726 4.781 . 0 0 "[ . 1]" 1
15 1 13 PHE QE 1 44 TRP HB2 . . 3.300 2.658 2.626 2.707 . 0 0 "[ . 1]" 1
16 1 13 PHE QE 1 44 TRP HB3 . . 3.750 2.754 2.671 2.801 . 0 0 "[ . 1]" 1
17 1 13 PHE QE 1 44 TRP HE1 . . 4.640 4.168 4.133 4.254 . 0 0 "[ . 1]" 1
18 1 13 PHE QE 1 44 TRP HE3 . . 4.630 4.030 3.894 4.076 . 0 0 "[ . 1]" 1
19 1 13 PHE QE 1 44 TRP HZ2 . . 5.270 5.348 5.334 5.358 0.088 9 0 "[ . 1]" 1
20 1 13 PHE QE 1 45 TRP H . . 5.210 4.896 4.782 4.978 . 0 0 "[ . 1]" 1
21 1 13 PHE QE 1 45 TRP HE1 . . 5.980 5.790 5.675 5.972 . 0 0 "[ . 1]" 1
22 1 13 PHE HZ 1 44 TRP HD1 . . 5.610 4.955 4.913 5.076 . 0 0 "[ . 1]" 1
stop_
save_
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