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 |
|
|
636083 |
6qb1   |
34343 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qb1
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 34
_Distance_constraint_stats_list.Viol_count 11
_Distance_constraint_stats_list.Viol_total 20.041
_Distance_constraint_stats_list.Viol_max 0.115
_Distance_constraint_stats_list.Viol_rms 0.0057
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0004
_Distance_constraint_stats_list.Viol_average_violations_only 0.0455
_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 1 LEU 0.117 0.093 32 0 "[ . 1 . 2 . 3 . 4]"
1 2 GLY 0.024 0.024 32 0 "[ . 1 . 2 . 3 . 4]"
1 3 GLN 0.027 0.027 36 0 "[ . 1 . 2 . 3 . 4]"
1 4 GLN 0.030 0.027 36 0 "[ . 1 . 2 . 3 . 4]"
1 5 GLN 0.230 0.115 35 0 "[ . 1 . 2 . 3 . 4]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 7 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 9 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 10 GLN 0.124 0.080 40 0 "[ . 1 . 2 . 3 . 4]"
1 11 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 12 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 13 TYR 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
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 1 LEU HA 1 1 LEU HB2 . . 2.730 2.551 2.363 2.823 0.093 32 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 1 LEU HA 1 2 GLY H . . 2.930 2.413 2.145 2.694 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 1 LEU HB2 1 2 GLY H . . 4.050 3.033 1.968 4.074 0.024 32 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 2 GLY H 1 3 GLN H . . 4.050 3.098 1.971 4.045 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 2 GLY QA 1 3 GLN H . . 4.100 2.373 2.111 2.831 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 3 GLN H 1 3 GLN HB2 . . 4.110 2.985 2.266 3.990 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 3 GLN H 1 3 GLN HB3 . . 4.150 3.474 2.768 4.088 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 3 GLN H 1 4 GLN H . . 3.720 2.934 2.092 3.655 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 3 GLN HA 1 3 GLN HB3 . . 3.090 2.727 2.393 3.023 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 3 GLN HA 1 4 GLN H . . 3.390 2.654 2.197 3.417 0.027 36 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 4 GLN H 1 4 GLN HA . . 2.930 2.823 2.273 2.932 0.002 15 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 4 GLN H 1 4 GLN HB2 . . 3.780 3.016 2.076 3.780 0.000 15 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 4 GLN H 1 4 GLN HB3 . . 3.650 3.035 2.455 3.613 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 4 GLN HA 1 4 GLN HB2 . . 2.830 2.582 2.379 2.823 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 4 GLN HA 1 5 GLN H . . 3.060 2.302 2.139 2.948 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 5 GLN H 1 5 GLN HB3 . . 3.950 3.535 2.815 4.065 0.115 35 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 5 GLN HA 1 6 PRO QD . . 4.510 2.121 2.029 2.156 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 6 PRO HA 1 7 ALA H . . 2.660 2.290 2.152 2.580 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 7 ALA HA 1 8 PRO HD2 . . 3.030 2.314 2.072 2.505 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 7 ALA HA 1 8 PRO HD3 . . 3.260 2.631 2.344 2.991 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 7 ALA MB 1 8 PRO HD3 . . 4.510 3.626 3.089 4.159 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 8 PRO HA 1 9 PRO HD2 . . 2.930 2.534 2.533 2.535 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 8 PRO HA 1 9 PRO HD3 . . 3.060 2.367 2.366 2.367 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 9 PRO HA 1 10 GLN H . . 2.630 2.279 2.152 2.564 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 10 GLN H 1 10 GLN HA . . 3.090 2.892 2.768 2.947 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 10 GLN H 1 10 GLN HB2 . . 3.850 2.757 2.062 3.840 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 10 GLN H 1 10 GLN HB3 . . 3.550 3.197 2.414 3.549 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 10 GLN H 1 10 GLN HG2 . . 5.340 3.792 2.675 4.706 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 10 GLN H 1 10 GLN HG3 . . 4.180 3.238 1.958 4.260 0.080 40 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 10 GLN HA 1 10 GLN HG3 . . 3.590 3.044 2.169 3.580 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 10 GLN HA 1 11 GLN H . . 3.090 2.326 2.142 2.957 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 12 PRO HA 1 13 TYR H . . 2.960 2.343 2.150 2.613 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 13 TYR H 1 13 TYR HB2 . . 4.110 2.723 2.071 3.863 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 13 TYR H 1 13 TYR HB3 . . 3.720 3.298 2.380 3.714 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
stop_
save_
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