NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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454994 |
4ull   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_4ull
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 44
_Distance_constraint_stats_list.Viol_count 134
_Distance_constraint_stats_list.Viol_total 3474.400
_Distance_constraint_stats_list.Viol_max 19.727
_Distance_constraint_stats_list.Viol_rms 6.6457
_Distance_constraint_stats_list.Viol_average_all_restraints 3.1585
_Distance_constraint_stats_list.Viol_average_violations_only 5.1857
_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 5 VAL 0.434 0.091 2 0 "[ .]"
1 7 GLY 0.652 0.139 2 0 "[ .]"
1 9 VAL 2.388 0.356 2 0 "[ .]"
1 11 TYR 3.341 0.356 2 0 "[ .]"
1 12 THR 321.880 17.130 1 5 [+-***]
1 13 LYS 0.714 0.075 2 0 "[ .]"
1 14 TYR 364.120 19.727 1 5 [+**-*]
1 20 PHE 0.441 0.096 2 0 "[ .]"
1 21 THR 0.714 0.075 2 0 "[ .]"
1 22 VAL 0.076 0.025 2 0 "[ .]"
1 23 LYS 0.952 0.146 4 0 "[ .]"
1 24 VAL 1.182 0.244 1 0 "[ .]"
1 27 LYS 1.182 0.244 1 0 "[ .]"
1 29 LEU 0.076 0.025 2 0 "[ .]"
1 31 THR 0.441 0.096 2 0 "[ .]"
1 36 LEU 0.000 0.000 . 0 "[ .]"
1 37 GLN 0.174 0.041 5 0 "[ .]"
1 38 SER 0.000 0.000 . 0 "[ .]"
1 39 LEU 0.004 0.002 5 0 "[ .]"
1 40 LEU 0.000 0.000 . 0 "[ .]"
1 41 LEU 0.647 0.069 3 0 "[ .]"
1 42 SER 0.000 0.000 . 0 "[ .]"
1 43 ALA 0.004 0.002 5 0 "[ .]"
1 45 ILE 0.474 0.069 3 0 "[ .]"
1 50 VAL 0.652 0.139 2 0 "[ .]"
1 51 THR 1.389 0.161 5 0 "[ .]"
1 52 ILE 0.434 0.091 2 0 "[ .]"
1 66 VAL 364.120 19.727 1 5 [+**-*]
1 67 ILE 1.389 0.161 5 0 "[ .]"
1 68 PHE 321.880 17.130 1 5 [+-***]
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 5 VAL O 1 52 ILE H 1.900 . 2.100 2.067 2.054 2.086 . 0 0 "[ .]" 1
2 1 5 VAL O 1 52 ILE N 2.900 2.800 3.100 2.713 2.709 2.717 0.091 2 0 "[ .]" 1
3 1 7 GLY H 1 50 VAL O 1.900 . 2.100 1.887 1.880 1.895 . 0 0 "[ .]" 1
4 1 7 GLY N 1 50 VAL O 2.900 2.800 3.100 2.670 2.661 2.679 0.139 2 0 "[ .]" 1
5 1 7 GLY O 1 50 VAL H 1.900 . 2.100 2.056 2.039 2.064 . 0 0 "[ .]" 1
6 1 7 GLY O 1 50 VAL N 2.900 2.800 3.100 3.000 2.985 3.009 . 0 0 "[ .]" 1
7 1 9 VAL O 1 11 TYR H 1.900 . 2.100 2.451 2.445 2.456 0.356 2 0 "[ .]" 1
8 1 9 VAL O 1 11 TYR N 2.900 2.800 3.100 3.227 3.222 3.232 0.132 2 0 "[ .]" 1
9 1 11 TYR O 1 23 LYS H 1.900 . 2.100 1.751 1.746 1.755 0.054 2 0 "[ .]" 1
10 1 11 TYR O 1 23 LYS N 2.900 2.800 3.100 2.659 2.654 2.667 0.146 4 0 "[ .]" 1
11 1 12 THR H 1 68 PHE O 1.900 . 2.100 18.642 18.635 18.658 16.558 5 5 [***-+] 1
12 1 12 THR N 1 68 PHE O 2.900 2.800 3.100 18.306 18.301 18.315 15.215 5 5 [*-**+] 1
13 1 12 THR O 1 68 PHE H 1.900 . 2.100 19.220 19.211 19.230 17.130 1 5 [+-***] 1
14 1 12 THR O 1 68 PHE N 2.900 2.800 3.100 18.608 18.603 18.612 15.512 3 5 [**+-*] 1
15 1 13 LYS H 1 21 THR O 1.900 . 2.100 2.019 2.010 2.026 . 0 0 "[ .]" 1
16 1 13 LYS N 1 21 THR O 2.900 2.800 3.100 2.751 2.747 2.755 0.053 4 0 "[ .]" 1
17 1 13 LYS O 1 21 THR H 1.900 . 2.100 1.778 1.776 1.781 0.024 5 0 "[ .]" 1
18 1 13 LYS O 1 21 THR N 2.900 2.800 3.100 2.728 2.725 2.731 0.075 2 0 "[ .]" 1
19 1 14 TYR H 1 66 VAL O 1.900 . 2.100 20.177 20.167 20.184 18.084 2 5 [*+*-*] 1
20 1 14 TYR N 1 66 VAL O 2.900 2.800 3.100 19.847 19.835 19.853 16.753 2 5 [*+*-*] 1
21 1 14 TYR O 1 66 VAL H 1.900 . 2.100 21.803 21.770 21.827 19.727 1 5 [+-***] 1
22 1 14 TYR O 1 66 VAL N 2.900 2.800 3.100 21.397 21.378 21.414 18.314 1 5 [+-***] 1
23 1 20 PHE O 1 31 THR H 1.900 . 2.100 2.188 2.181 2.196 0.096 2 0 "[ .]" 1
24 1 20 PHE O 1 31 THR N 2.900 2.800 3.100 3.029 3.026 3.035 . 0 0 "[ .]" 1
25 1 22 VAL H 1 29 LEU O 1.900 . 2.100 2.115 2.108 2.125 0.025 2 0 "[ .]" 1
26 1 22 VAL N 1 29 LEU O 2.900 2.800 3.100 2.853 2.845 2.867 . 0 0 "[ .]" 1
27 1 22 VAL O 1 29 LEU H 1.900 . 2.100 1.953 1.943 1.964 . 0 0 "[ .]" 1
28 1 22 VAL O 1 29 LEU N 2.900 2.800 3.100 2.844 2.832 2.855 . 0 0 "[ .]" 1
29 1 24 VAL H 1 27 LYS O 1.900 . 2.100 2.336 2.325 2.344 0.244 1 0 "[ .]" 1
30 1 24 VAL N 1 27 LYS O 2.900 2.800 3.100 2.836 2.829 2.842 . 0 0 "[ .]" 1
31 1 36 LEU O 1 40 LEU H 1.900 . 2.100 1.946 1.938 1.952 . 0 0 "[ .]" 1
32 1 36 LEU O 1 40 LEU N 2.900 2.800 3.100 2.909 2.902 2.915 . 0 0 "[ .]" 1
33 1 37 GLN O 1 41 LEU H 1.900 . 2.100 1.804 1.800 1.814 . 5 0 "[ .]" 1
34 1 37 GLN O 1 41 LEU N 2.900 2.800 3.100 2.765 2.759 2.775 0.041 5 0 "[ .]" 1
35 1 38 SER O 1 42 SER H 1.900 . 2.100 1.930 1.919 1.942 . 0 0 "[ .]" 1
36 1 38 SER O 1 42 SER N 2.900 2.800 3.100 2.813 2.801 2.824 . 0 0 "[ .]" 1
37 1 39 LEU O 1 43 ALA H 1.900 . 2.100 2.095 2.086 2.102 0.002 5 0 "[ .]" 1
38 1 39 LEU O 1 43 ALA N 2.900 2.800 3.100 2.966 2.961 2.973 . 0 0 "[ .]" 1
39 1 41 LEU O 1 45 ILE H 1.900 . 2.100 1.771 1.768 1.774 0.032 3 0 "[ .]" 1
40 1 41 LEU O 1 45 ILE N 2.900 2.800 3.100 2.735 2.731 2.738 0.069 3 0 "[ .]" 1
41 1 51 THR H 1 67 ILE O 1.900 . 2.100 2.139 2.131 2.145 0.045 1 0 "[ .]" 1
42 1 51 THR N 1 67 ILE O 2.900 2.800 3.100 2.713 2.707 2.719 0.093 4 0 "[ .]" 1
43 1 51 THR O 1 67 ILE H 1.900 . 2.100 2.252 2.240 2.261 0.161 5 0 "[ .]" 1
44 1 51 THR O 1 67 ILE N 2.900 2.800 3.100 3.092 3.083 3.100 . 0 0 "[ .]" 1
stop_
save_
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