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 |
|
|
382119 |
1jd8   |
5137 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jd8
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 36
_Distance_constraint_stats_list.Viol_count 222
_Distance_constraint_stats_list.Viol_total 1198.395
_Distance_constraint_stats_list.Viol_max 0.801
_Distance_constraint_stats_list.Viol_rms 0.1972
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0832
_Distance_constraint_stats_list.Viol_average_violations_only 0.2699
_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 2 ILE 1.800 0.177 11 0 "[ . 1 . 2]"
1 3 TRP 8.507 0.605 18 3 "[ . 1 . -+ *]"
1 4 GLY 6.708 0.605 18 3 "[ . 1 . -+ *]"
1 6 SER 2.516 0.172 18 0 "[ . 1 . 2]"
1 7 GLY 11.214 0.598 1 19 "[+********* ****-****]"
1 8 LYS 28.091 0.768 5 20 [****+**********-****]
1 9 LEU 28.515 0.768 5 20 [****+******-********]
1 10 ILE 18.755 0.785 11 20 [**********+-********]
1 11 ASP 4.049 0.383 8 0 "[ . 1 . 2]"
1 12 THR 6.300 0.785 11 3 "[ . 1+ - .* 2]"
1 13 THR 1.693 0.801 19 1 "[ . 1 . +2]"
1 14 ALA 1.693 0.801 19 1 "[ . 1 . +2]"
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 2 ILE H 1 3 TRP H . 3.800 5.500 4.538 4.004 4.714 . 0 0 "[ . 1 . 2]" 1
2 1 2 ILE HA 1 3 TRP H . . 2.800 2.127 2.072 2.248 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE HA 1 3 TRP HD1 . 3.800 5.500 4.187 3.732 5.573 0.073 8 0 "[ . 1 . 2]" 1
4 1 2 ILE HB 1 3 TRP H . 2.800 3.800 3.422 2.760 3.935 0.135 16 0 "[ . 1 . 2]" 1
5 1 2 ILE MD 1 3 TRP H . 3.800 5.500 4.200 3.623 4.575 0.177 11 0 "[ . 1 . 2]" 1
6 1 3 TRP H 1 4 GLY H . 3.800 5.500 4.430 4.100 4.613 . 0 0 "[ . 1 . 2]" 1
7 1 3 TRP HA 1 4 GLY H . . 2.800 2.203 1.995 2.636 . 0 0 "[ . 1 . 2]" 1
8 1 3 TRP HA 1 4 GLY QA . 3.800 5.500 3.991 3.924 4.073 . 0 0 "[ . 1 . 2]" 1
9 1 3 TRP QB 1 4 GLY H . 2.800 3.800 2.737 2.195 3.430 0.605 18 3 "[ . 1 . -+ *]" 1
10 1 3 TRP HD1 1 4 GLY H . 3.800 5.500 5.351 4.280 5.651 0.151 13 0 "[ . 1 . 2]" 1
11 1 4 GLY QA 1 6 SER H . 3.800 5.500 4.921 4.660 5.004 . 0 0 "[ . 1 . 2]" 1
12 1 6 SER H 1 7 GLY H . 3.800 4.800 3.947 3.764 4.181 0.036 20 0 "[ . 1 . 2]" 1
13 1 6 SER H 1 8 LYS H . 3.800 5.500 5.620 5.566 5.672 0.172 18 0 "[ . 1 . 2]" 1
14 1 6 SER QB 1 7 GLY H . 2.800 4.000 3.501 3.133 3.701 . 0 0 "[ . 1 . 2]" 1
15 1 7 GLY H 1 8 LYS H . 2.800 4.000 3.262 2.994 3.589 . 0 0 "[ . 1 . 2]" 1
16 1 7 GLY QA 1 8 LYS H . 2.800 3.800 2.245 2.202 2.307 0.598 1 19 "[+********* ****-****]" 1
17 1 8 LYS H 1 9 LEU H . 2.800 3.800 3.247 3.064 3.491 . 0 0 "[ . 1 . 2]" 1
18 1 8 LYS HA 1 9 LEU H . 2.800 3.800 3.561 3.527 3.601 . 0 0 "[ . 1 . 2]" 1
19 1 8 LYS HA 1 10 ILE H . 3.800 5.500 5.161 4.911 5.445 . 0 0 "[ . 1 . 2]" 1
20 1 8 LYS QB 1 9 LEU H . 2.800 3.800 2.071 2.032 2.120 0.768 5 20 [**-*+***************] 1
21 1 9 LEU H 1 10 ILE H . . 2.800 2.572 2.489 2.676 . 0 0 "[ . 1 . 2]" 1
22 1 9 LEU QB 1 10 ILE H . 3.800 5.500 3.121 3.048 3.253 0.752 15 20 [***********-**+*****] 1
23 1 9 LEU HG 1 10 ILE H . 3.800 5.500 4.673 4.079 5.619 0.119 5 0 "[ . 1 . 2]" 1
24 1 10 ILE H 1 11 ASP H . 3.800 4.800 4.486 4.279 4.567 . 0 0 "[ . 1 . 2]" 1
25 1 10 ILE HA 1 11 ASP H . . 2.800 2.147 1.999 2.235 . 0 0 "[ . 1 . 2]" 1
26 1 10 ILE HB 1 11 ASP H . 2.800 3.800 2.944 2.762 3.996 0.196 19 0 "[ . 1 . 2]" 1
27 1 10 ILE MD 1 11 ASP H . 3.800 5.500 4.197 3.434 4.544 0.366 20 0 "[ . 1 . 2]" 1
28 1 10 ILE MD 1 12 THR H . 3.800 5.500 3.814 3.015 4.540 0.785 11 3 "[ . 1+ - .* 2]" 1
29 1 10 ILE QG 1 11 ASP H . 3.800 5.500 4.294 3.965 4.641 . 0 0 "[ . 1 . 2]" 1
30 1 11 ASP H 1 12 THR H . 2.800 3.800 2.802 2.680 3.006 0.120 19 0 "[ . 1 . 2]" 1
31 1 11 ASP H 1 12 THR MG . 3.800 5.500 4.266 4.141 4.387 . 0 0 "[ . 1 . 2]" 1
32 1 11 ASP HA 1 12 THR H . 2.800 3.800 3.613 3.562 3.636 . 0 0 "[ . 1 . 2]" 1
33 1 11 ASP QB 1 12 THR H . 2.800 3.800 2.772 2.417 3.258 0.383 8 0 "[ . 1 . 2]" 1
34 1 12 THR HA 1 13 THR H . . 2.800 2.114 2.051 2.220 . 0 0 "[ . 1 . 2]" 1
35 1 13 THR H 1 14 ALA H . 2.800 3.800 3.476 2.736 3.909 0.109 3 0 "[ . 1 . 2]" 1
36 1 13 THR MG 1 14 ALA H . 3.800 5.500 4.070 2.999 4.352 0.801 19 1 "[ . 1 . +2]" 1
stop_
save_
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