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 |
|
|
636033 |
6qax   |
34340 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6qax
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 45
_Distance_constraint_stats_list.Viol_count 340
_Distance_constraint_stats_list.Viol_total 851.301
_Distance_constraint_stats_list.Viol_max 0.255
_Distance_constraint_stats_list.Viol_rms 0.0320
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0118
_Distance_constraint_stats_list.Viol_average_violations_only 0.0626
_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 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 2 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 3 GLN 3.010 0.073 36 0 "[ . 1 . 2 . 3 . 4]"
1 4 GLN 13.013 0.160 32 0 "[ . 1 . 2 . 3 . 4]"
1 5 GLN 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2 . 3 . 4]"
1 7 PHE 0.435 0.143 37 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 0.008 0.003 27 0 "[ . 1 . 2 . 3 . 4]"
1 11 GLN 4.293 0.255 40 0 "[ . 1 . 2 . 3 . 4]"
1 12 PRO 3.124 0.108 37 0 "[ . 1 . 2 . 3 . 4]"
1 13 TYR 0.532 0.133 34 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 2 GLY H . . 2.370 2.226 2.143 2.368 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 1 LEU QB 1 2 GLY H . . 4.860 3.374 2.475 4.022 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 2 GLY H 1 3 GLN H . . 3.290 2.985 2.521 3.280 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
4 1 2 GLY QA 1 3 GLN H . . 3.280 2.384 2.193 2.765 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 3 GLN H 1 3 GLN HA . . 2.630 2.702 2.701 2.703 0.073 36 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 3 GLN H 1 3 GLN HG2 . . 3.050 3.053 3.052 3.054 0.004 36 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 3 GLN H 1 3 GLN HG3 . . 3.260 1.908 1.907 1.909 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 3 GLN HA 1 3 GLN HG2 . . 2.610 2.608 2.607 2.609 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
9 1 3 GLN HA 1 3 GLN HG3 . . 3.250 3.147 3.147 3.148 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 3 GLN HA 1 4 GLN H . . 2.330 2.145 2.139 2.154 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 4 GLN H 1 4 GLN HA . . 2.700 2.758 2.757 2.759 0.059 20 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 4 GLN H 1 4 GLN HB2 . . 3.420 3.579 3.578 3.580 0.160 32 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 4 GLN H 1 4 GLN HB3 . . 3.550 2.707 2.707 2.708 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 4 GLN H 1 4 GLN QG . . 4.830 2.164 1.986 2.386 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 4 GLN HA 1 4 GLN HB2 . . 2.500 2.560 2.559 2.560 0.060 39 0 "[ . 1 . 2 . 3 . 4]" 1
16 1 4 GLN HA 1 4 GLN HB3 . . 2.300 2.349 2.348 2.350 0.050 14 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 4 GLN HA 1 4 GLN QG . . 3.410 3.341 3.313 3.409 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 4 GLN HA 1 5 GLN H . . 2.330 2.210 2.141 2.329 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
19 1 5 GLN H 1 5 GLN HB2 . . 2.960 2.780 2.577 2.952 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 5 GLN H 1 5 GLN HB3 . . 2.790 2.430 2.399 2.488 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 5 GLN HA 1 5 GLN HB2 . . 2.560 2.418 2.412 2.450 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 5 GLN HA 1 6 PRO HD2 . . 2.400 2.165 2.154 2.168 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
23 1 5 GLN HA 1 6 PRO HD3 . . 2.370 2.252 2.251 2.253 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 6 PRO HA 1 7 PHE H . . 2.300 2.188 2.150 2.290 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
25 1 7 PHE H 1 7 PHE HA . . 2.860 2.751 2.741 2.863 0.003 39 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 7 PHE H 1 7 PHE HB2 . . 3.650 3.577 3.501 3.584 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 7 PHE H 1 7 PHE HB3 . . 2.860 2.731 2.708 3.003 0.143 37 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 7 PHE HA 1 7 PHE HB2 . . 3.120 2.563 2.428 2.575 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 8 PRO HA 1 9 PRO HD3 . . 4.020 2.367 2.366 2.367 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 9 PRO HA 1 10 GLN H . . 2.430 2.253 2.151 2.423 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 10 GLN H 1 10 GLN HA . . 2.330 2.274 2.273 2.275 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 10 GLN HA 1 10 GLN QG . . 3.870 2.235 2.001 2.798 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
33 1 10 GLN HA 1 11 GLN H . . 2.200 2.195 2.181 2.203 0.003 27 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 11 GLN H 1 11 GLN HA . . 3.090 2.767 2.758 2.897 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 11 GLN H 1 11 GLN HB2 . . 3.550 3.532 2.142 3.580 0.030 15 0 "[ . 1 . 2 . 3 . 4]" 1
36 1 11 GLN H 1 11 GLN HB3 . . 3.260 2.479 2.330 3.298 0.038 40 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 11 GLN HA 1 11 GLN HB2 . . 2.630 2.442 2.367 2.885 0.255 40 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 11 GLN HA 1 11 GLN HB3 . . 2.630 2.483 2.349 2.811 0.181 40 0 "[ . 1 . 2 . 3 . 4]" 1
39 1 11 GLN HA 1 11 GLN QG . . 3.910 3.295 2.011 3.411 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
40 1 11 GLN HA 1 12 PRO HD2 . . 2.330 2.408 2.392 2.438 0.108 37 0 "[ . 1 . 2 . 3 . 4]" 1
41 1 11 GLN HA 1 12 PRO HD3 . . 2.500 2.301 2.295 2.314 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
42 1 12 PRO HA 1 13 TYR H . . 2.370 2.231 2.150 2.369 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
43 1 13 TYR H 1 13 TYR HA . . 2.740 2.545 2.283 2.740 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
44 1 13 TYR H 1 13 TYR HB2 . . 3.420 2.898 2.285 3.553 0.133 34 0 "[ . 1 . 2 . 3 . 4]" 1
45 1 13 TYR H 1 13 TYR HB3 . . 3.180 2.851 2.296 3.180 . 12 0 "[ . 1 . 2 . 3 . 4]" 1
stop_
save_
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