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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627131 |
6fce   |
34222 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6fce
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 37
_Distance_constraint_stats_list.Viol_count 88
_Distance_constraint_stats_list.Viol_total 210.165
_Distance_constraint_stats_list.Viol_max 0.564
_Distance_constraint_stats_list.Viol_rms 0.1274
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0568
_Distance_constraint_stats_list.Viol_average_violations_only 0.2388
_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 AC5 1.952 0.269 7 0 "[ . 1]"
1 2 HIS 2.210 0.269 7 0 "[ . 1]"
1 4 ARG 11.067 0.464 2 0 "[ . 1]"
1 5 TRP 13.740 0.564 7 9 "[* **-*+***]"
1 6 ASP 5.067 0.464 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 1 AC5 HB11 1 2 HIS H . . 3.530 3.694 3.577 3.799 0.269 7 0 "[ . 1]" 1
2 1 1 AC5 HB21 1 2 HIS H . . 3.120 2.941 2.312 3.197 0.077 2 0 "[ . 1]" 1
3 1 1 AC5 HB21 1 2 HIS HD2 . . 5.340 4.223 3.313 5.201 . 0 0 "[ . 1]" 1
4 1 1 AC5 HB21 1 2 HIS H . . 3.700 3.396 2.878 3.723 0.023 2 0 "[ . 1]" 1
5 1 1 AC5 HB22 1 2 HIS H . . 3.700 3.327 2.436 3.813 0.113 9 0 "[ . 1]" 1
6 1 1 AC5 HG11 1 2 HIS H . . 5.790 4.843 4.792 4.929 . 0 0 "[ . 1]" 1
7 1 2 HIS H 1 2 HIS QB . . 3.050 2.660 2.553 3.055 0.005 7 0 "[ . 1]" 1
8 1 2 HIS H 1 6 ASP QB . . 4.640 4.004 3.846 4.408 . 0 0 "[ . 1]" 1
9 1 2 HIS HA 1 2 HIS HD2 . . 4.380 3.793 2.452 4.469 0.089 7 0 "[ . 1]" 1
10 1 2 HIS QB 1 2 HIS HD2 . . 3.360 2.638 2.487 3.276 . 0 0 "[ . 1]" 1
11 1 2 HIS QB 1 5 TRP HE3 . . 4.680 2.781 2.503 4.337 . 0 0 "[ . 1]" 1
12 1 4 ARG H 1 5 TRP H . . 3.270 2.973 2.944 3.022 . 0 0 "[ . 1]" 1
13 1 4 ARG H 1 6 ASP H . . 4.330 4.644 4.587 4.794 0.464 2 0 "[ . 1]" 1
14 1 4 ARG HA 1 4 ARG QB . . 2.660 2.182 2.160 2.310 . 0 0 "[ . 1]" 1
15 1 4 ARG HA 1 5 TRP H . . 2.990 3.397 3.314 3.429 0.439 4 0 "[ . 1]" 1
16 1 4 ARG HA 1 6 ASP H . . 3.730 3.923 3.874 4.073 0.343 4 0 "[ . 1]" 1
17 1 4 ARG QB 1 5 TRP HZ3 . . 5.340 4.761 4.244 4.831 . 0 0 "[ . 1]" 1
18 1 4 ARG HB2 1 5 TRP H . . 3.890 3.756 2.474 4.001 0.111 2 0 "[ . 1]" 1
19 1 4 ARG HB2 1 5 TRP HE3 . . 5.500 5.322 3.920 5.583 0.083 7 0 "[ . 1]" 1
20 1 4 ARG HB3 1 5 TRP H . . 3.890 4.027 3.712 4.188 0.298 2 0 "[ . 1]" 1
21 1 4 ARG HB3 1 5 TRP HE3 . . 5.500 5.161 5.060 5.353 . 0 0 "[ . 1]" 1
22 1 4 ARG QD 1 5 TRP HE3 . . 6.380 5.424 5.196 5.924 . 0 0 "[ . 1]" 1
23 1 4 ARG QD 1 5 TRP HH2 . . 6.380 4.798 3.947 5.393 . 0 0 "[ . 1]" 1
24 1 4 ARG QD 1 5 TRP HZ2 . . 6.380 5.043 3.890 5.675 . 0 0 "[ . 1]" 1
25 1 4 ARG QD 1 5 TRP HZ3 . . 5.730 4.999 4.603 5.206 . 0 0 "[ . 1]" 1
26 1 4 ARG QG 1 5 TRP H . . 5.020 2.537 2.364 3.670 . 0 0 "[ . 1]" 1
27 1 4 ARG QG 1 5 TRP HE3 . . 5.340 3.298 3.066 4.147 . 0 0 "[ . 1]" 1
28 1 4 ARG QG 1 5 TRP HZ2 . . 5.340 4.281 3.982 4.730 . 0 0 "[ . 1]" 1
29 1 4 ARG QG 1 5 TRP HZ3 . . 5.340 3.140 3.076 3.255 . 0 0 "[ . 1]" 1
30 1 5 TRP H 1 5 TRP QB . . 3.110 2.501 2.399 2.533 . 0 0 "[ . 1]" 1
31 1 5 TRP H 1 5 TRP HE3 . . 3.670 1.961 1.823 2.029 . 0 0 "[ . 1]" 1
32 1 5 TRP HA 1 5 TRP HD1 . . 3.020 3.268 3.207 3.382 0.362 2 0 "[ . 1]" 1
33 1 5 TRP HA 1 5 TRP HE3 . . 3.790 4.316 4.239 4.354 0.564 7 9 "[* **-*+***]" 1
34 1 5 TRP QB 1 5 TRP HD1 . . 3.480 2.782 2.714 2.815 . 0 0 "[ . 1]" 1
35 1 5 TRP QB 1 5 TRP HE3 . . 3.270 2.331 2.315 2.378 . 0 0 "[ . 1]" 1
36 1 5 TRP QB 1 5 TRP HZ3 . . 5.070 4.610 4.601 4.624 . 0 0 "[ . 1]" 1
37 1 5 TRP QB 1 6 ASP H . . 3.550 2.859 2.803 2.952 . 0 0 "[ . 1]" 1
stop_
save_
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