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 |
|
|
624277 |
6ey3   |
34198 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6ey3
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 38
_Distance_constraint_stats_list.Viol_count 262
_Distance_constraint_stats_list.Viol_total 1743.727
_Distance_constraint_stats_list.Viol_max 0.739
_Distance_constraint_stats_list.Viol_rms 0.0981
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0287
_Distance_constraint_stats_list.Viol_average_violations_only 0.1664
_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 CYS 0.854 0.332 39 0 "[ . 1 . 2 . 3 . 4]"
1 2 ARG 1.752 0.517 37 1 "[ . 1 . 2 . 3 . + 4]"
1 3 PRO 3.283 0.739 29 3 "[ . 1 . 2 . *+3 . -4]"
1 4 LEU 22.996 0.739 29 8 "[ . 1 . 2 . *+3* .*-***]"
1 5 TRP 14.966 0.704 31 5 "[ . 1 . 2 . - 3+ .* * *]"
1 6 THR 7.853 0.514 37 1 "[ . 1 . 2 . 3 . + 4]"
1 7 ALA 3.946 0.553 34 1 "[ . 1 . 2 . 3 +. 4]"
1 8 CYS 13.529 0.693 39 6 "[ . 1 . 2* . * *3 -. *+4]"
1 9 GLY 4.975 0.403 12 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 CYS HA 1 2 ARG H . . 2.760 2.567 2.219 3.092 0.332 39 0 "[ . 1 . 2 . 3 . 4]" 1
2 1 1 CYS QB 1 2 ARG H . . 5.030 2.824 1.870 4.091 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
3 1 2 ARG H 1 2 ARG QH1 . . 6.370 6.232 4.817 6.887 0.517 37 1 "[ . 1 . 2 . 3 . + 4]" 1
4 1 2 ARG HA 1 2 ARG QH1 . . 6.370 5.551 3.761 6.492 0.122 37 0 "[ . 1 . 2 . 3 . 4]" 1
5 1 2 ARG HA 1 3 PRO HD2 . . 3.860 2.897 2.026 3.820 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
6 1 2 ARG HA 1 3 PRO HD3 . . 4.490 3.360 2.431 3.995 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
7 1 3 PRO HA 1 3 PRO HD3 . . 4.300 3.976 3.976 3.977 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
8 1 3 PRO HA 1 4 LEU H . . 2.790 2.665 2.150 3.529 0.739 29 3 "[ . 1 . 2 . *+3 . -4]" 1
9 1 3 PRO HB3 1 3 PRO HD3 . . 3.920 3.853 3.853 3.854 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
10 1 4 LEU H 1 4 LEU HA . . 3.090 2.721 2.206 2.939 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
11 1 4 LEU H 1 4 LEU QB . . 3.820 2.773 2.002 3.408 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
12 1 4 LEU H 1 4 LEU MD1 . . 5.170 4.295 2.307 4.969 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
13 1 4 LEU H 1 4 LEU MD2 . . 4.900 3.631 2.337 4.812 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
14 1 4 LEU H 1 4 LEU HG . . 5.500 4.260 2.268 5.292 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
15 1 4 LEU H 1 5 TRP H . . 3.650 2.917 1.630 4.170 0.520 28 1 "[ . 1 . 2 . + 3 . 4]" 1
16 1 4 LEU HA 1 4 LEU QB . . 2.700 2.432 2.118 2.539 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
17 1 4 LEU HA 1 4 LEU MD1 . . 4.280 3.489 2.017 3.921 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
18 1 4 LEU HA 1 4 LEU MD2 . . 3.420 2.481 1.950 4.138 0.718 28 4 "[ . 1 . 2 . +*3 . - *4]" 1
19 1 4 LEU HA 1 5 TRP H . . 3.390 3.285 2.178 3.639 0.249 17 0 "[ . 1 . 2 . 3 . 4]" 1
20 1 4 LEU QB 1 4 LEU MD1 . . 3.220 2.098 1.901 2.410 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
21 1 4 LEU QB 1 4 LEU MD2 . . 3.220 2.274 1.954 2.484 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
22 1 4 LEU QB 1 5 TRP H . . 3.290 2.679 1.844 3.994 0.704 31 4 "[ . 1 . 2 . 3+ .* - *]" 1
23 1 4 LEU QB 1 6 THR H . . 3.290 2.722 1.976 3.770 0.480 40 0 "[ . 1 . 2 . 3 . 4]" 1
24 1 4 LEU HG 1 6 THR H . . 4.440 4.474 3.351 4.954 0.514 37 1 "[ . 1 . 2 . 3 . + 4]" 1
25 1 5 TRP H 1 5 TRP HB2 . . 3.550 3.347 2.336 3.823 0.273 26 0 "[ . 1 . 2 . 3 . 4]" 1
26 1 5 TRP H 1 5 TRP HB3 . . 3.530 3.020 2.089 4.020 0.490 33 0 "[ . 1 . 2 . 3 . 4]" 1
27 1 5 TRP HA 1 6 THR H . . 3.450 3.162 2.463 3.622 0.172 24 0 "[ . 1 . 2 . 3 . 4]" 1
28 1 6 THR H 1 6 THR MG . . 4.340 3.145 1.918 3.940 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
29 1 6 THR H 1 7 ALA H . . 2.860 2.635 1.773 3.250 0.390 25 0 "[ . 1 . 2 . 3 . 4]" 1
30 1 6 THR HA 1 6 THR MG . . 3.220 2.535 2.039 3.244 0.024 9 0 "[ . 1 . 2 . 3 . 4]" 1
31 1 7 ALA H 1 7 ALA HA . . 2.930 2.687 2.211 2.942 0.012 20 0 "[ . 1 . 2 . 3 . 4]" 1
32 1 7 ALA HA 1 8 CYS H . . 2.990 2.694 2.134 3.543 0.553 34 1 "[ . 1 . 2 . 3 +. 4]" 1
33 1 7 ALA MB 1 8 CYS H . . 4.770 3.325 1.755 3.728 . 0 0 "[ . 1 . 2 . 3 . 4]" 1
34 1 8 CYS H 1 8 CYS HB2 . . 3.650 3.020 2.065 3.796 0.146 27 0 "[ . 1 . 2 . 3 . 4]" 1
35 1 8 CYS H 1 8 CYS HB3 . . 3.260 3.139 2.094 3.953 0.693 39 5 "[ . 1 . 2* . - *3 . *+4]" 1
36 1 8 CYS HA 1 9 GLY H . . 3.520 3.295 2.144 3.574 0.054 23 0 "[ . 1 . 2 . 3 . 4]" 1
37 1 8 CYS HB2 1 9 GLY H . . 4.360 3.592 2.359 4.534 0.174 39 0 "[ . 1 . 2 . 3 . 4]" 1
38 1 8 CYS HB3 1 9 GLY H . . 3.550 3.073 1.949 3.953 0.403 12 0 "[ . 1 . 2 . 3 . 4]" 1
stop_
save_
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