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 |
|
|
464569 |
2kwl   |
16856 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kwl
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 720
_Distance_constraint_stats_list.Viol_total 4013.709
_Distance_constraint_stats_list.Viol_max 1.101
_Distance_constraint_stats_list.Viol_rms 0.2362
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2641
_Distance_constraint_stats_list.Viol_average_violations_only 0.2787
_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 6 ASP 11.080 0.386 15 0 "[ . 1 . 2]"
1 9 GLU 1.440 0.067 12 0 "[ . 1 . 2]"
1 10 ILE 23.270 0.386 15 0 "[ . 1 . 2]"
1 12 SER 8.241 0.287 15 0 "[ . 1 . 2]"
1 13 LYS 1.440 0.067 12 0 "[ . 1 . 2]"
1 14 VAL 12.190 0.356 6 0 "[ . 1 . 2]"
1 15 ARG 0.215 0.076 15 0 "[ . 1 . 2]"
1 16 SER 8.241 0.287 15 0 "[ . 1 . 2]"
1 19 SER 0.215 0.076 15 0 "[ . 1 . 2]"
1 33 SER 12.770 0.407 12 0 "[ . 1 . 2]"
1 37 GLU 12.770 0.407 12 0 "[ . 1 . 2]"
1 43 SER 4.048 0.221 16 0 "[ . 1 . 2]"
1 46 ILE 10.576 0.336 6 0 "[ . 1 . 2]"
1 47 TYR 4.048 0.221 16 0 "[ . 1 . 2]"
1 48 GLU 4.902 0.291 4 0 "[ . 1 . 2]"
1 49 LEU 15.373 0.464 8 0 "[ . 1 . 2]"
1 50 LEU 16.541 0.349 6 0 "[ . 1 . 2]"
1 52 LEU 4.902 0.291 4 0 "[ . 1 . 2]"
1 53 LEU 15.373 0.464 8 0 "[ . 1 . 2]"
1 54 GLU 5.965 0.349 6 0 "[ . 1 . 2]"
1 60 LYS 4.418 0.267 13 0 "[ . 1 . 2]"
1 61 ILE 28.995 1.101 17 20 [****************+**-]
1 64 ASN 4.418 0.267 13 0 "[ . 1 . 2]"
1 65 GLU 28.995 1.101 17 20 [****************+**-]
1 71 THR 32.341 0.852 11 20 [**********+***-*****]
1 72 VAL 8.187 0.358 20 0 "[ . 1 . 2]"
1 73 GLY 23.927 0.671 9 20 [***-****+***********]
1 75 VAL 36.742 0.852 11 20 [**********+***-*****]
1 76 VAL 8.187 0.358 20 0 "[ . 1 . 2]"
1 77 ASN 23.927 0.671 9 20 [***-****+***********]
1 78 PHE 6.011 0.278 18 0 "[ . 1 . 2]"
1 79 ILE 4.401 0.299 15 0 "[ . 1 . 2]"
1 80 LYS 5.606 0.248 12 0 "[ . 1 . 2]"
1 82 ARG 6.011 0.278 18 0 "[ . 1 . 2]"
1 84 GLY 5.606 0.248 12 0 "[ . 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 6 ASP O 1 10 ILE H . . 1.800 2.153 2.123 2.186 0.386 15 0 "[ . 1 . 2]" 1
2 1 6 ASP O 1 10 ILE N . . 2.700 2.901 2.787 2.999 0.299 2 0 "[ . 1 . 2]" 1
3 1 9 GLU O 1 13 LYS H . . 1.800 1.825 1.785 1.867 0.067 12 0 "[ . 1 . 2]" 1
4 1 9 GLU O 1 13 LYS N . . 2.700 2.745 2.727 2.759 0.059 2 0 "[ . 1 . 2]" 1
5 1 10 ILE O 1 14 VAL H . . 1.800 2.077 2.050 2.125 0.325 5 0 "[ . 1 . 2]" 1
6 1 10 ILE O 1 14 VAL N . . 2.700 3.032 3.002 3.056 0.356 6 0 "[ . 1 . 2]" 1
7 1 12 SER O 1 16 SER H . . 1.800 2.028 1.962 2.087 0.287 15 0 "[ . 1 . 2]" 1
8 1 12 SER O 1 16 SER N . . 2.700 2.884 2.772 2.985 0.285 17 0 "[ . 1 . 2]" 1
9 1 15 ARG O 1 19 SER H . . 1.800 1.788 1.761 1.876 0.076 15 0 "[ . 1 . 2]" 1
10 1 15 ARG O 1 19 SER N . . 2.700 2.688 2.661 2.710 0.010 11 0 "[ . 1 . 2]" 1
11 1 33 SER O 1 37 GLU H . . 1.800 2.138 2.079 2.194 0.394 12 0 "[ . 1 . 2]" 1
12 1 33 SER O 1 37 GLU N . . 2.700 3.001 2.939 3.107 0.407 12 0 "[ . 1 . 2]" 1
13 1 43 SER O 1 47 TYR H . . 1.800 1.949 1.903 2.021 0.221 16 0 "[ . 1 . 2]" 1
14 1 43 SER O 1 47 TYR N . . 2.700 2.753 2.715 2.880 0.180 16 0 "[ . 1 . 2]" 1
15 1 46 ILE O 1 50 LEU H . . 1.800 2.036 1.958 2.092 0.292 6 0 "[ . 1 . 2]" 1
16 1 46 ILE O 1 50 LEU N . . 2.700 2.993 2.918 3.036 0.336 6 0 "[ . 1 . 2]" 1
17 1 48 GLU O 1 52 LEU H . . 1.800 1.911 1.793 2.059 0.259 4 0 "[ . 1 . 2]" 1
18 1 48 GLU O 1 52 LEU N . . 2.700 2.834 2.723 2.991 0.291 4 0 "[ . 1 . 2]" 1
19 1 49 LEU O 1 53 LEU H . . 1.800 2.221 2.087 2.264 0.464 8 0 "[ . 1 . 2]" 1
20 1 49 LEU O 1 53 LEU N . . 2.700 3.048 3.009 3.107 0.407 4 0 "[ . 1 . 2]" 1
21 1 50 LEU O 1 54 GLU H . . 1.800 1.933 1.796 2.149 0.349 6 0 "[ . 1 . 2]" 1
22 1 50 LEU O 1 54 GLU N . . 2.700 2.865 2.773 2.981 0.281 4 0 "[ . 1 . 2]" 1
23 1 60 LYS O 1 64 ASN H . . 1.800 1.963 1.867 2.067 0.267 13 0 "[ . 1 . 2]" 1
24 1 60 LYS O 1 64 ASN N . . 2.700 2.758 2.711 2.866 0.166 13 0 "[ . 1 . 2]" 1
25 1 61 ILE O 1 65 GLU H . . 1.800 2.825 2.714 2.901 1.101 17 20 [****************+**-] 1
26 1 61 ILE O 1 65 GLU N . . 2.700 3.124 3.087 3.160 0.460 17 0 "[ . 1 . 2]" 1
27 1 71 THR O 1 75 VAL H . . 1.800 2.605 2.513 2.652 0.852 11 20 [**********+***-*****] 1
28 1 71 THR O 1 75 VAL N . . 2.700 3.512 3.451 3.548 0.848 8 20 [*******+******-*****] 1
29 1 72 VAL O 1 76 VAL H . . 1.800 1.980 1.843 2.104 0.304 20 0 "[ . 1 . 2]" 1
30 1 72 VAL O 1 76 VAL N . . 2.700 2.929 2.814 3.058 0.358 20 0 "[ . 1 . 2]" 1
31 1 73 GLY O 1 77 ASN H . . 1.800 2.364 2.329 2.394 0.594 16 20 [***-***********+****] 1
32 1 73 GLY O 1 77 ASN N . . 2.700 3.332 3.285 3.371 0.671 9 20 [***-****+***********] 1
33 1 75 VAL O 1 79 ILE H . . 1.800 1.876 1.790 2.023 0.223 15 0 "[ . 1 . 2]" 1
34 1 75 VAL O 1 79 ILE N . . 2.700 2.842 2.742 2.999 0.299 15 0 "[ . 1 . 2]" 1
35 1 78 PHE O 1 82 ARG H . . 1.800 1.949 1.807 2.048 0.248 2 0 "[ . 1 . 2]" 1
36 1 78 PHE O 1 82 ARG N . . 2.700 2.851 2.716 2.978 0.278 18 0 "[ . 1 . 2]" 1
37 1 80 LYS O 1 84 GLY H . . 1.800 1.975 1.859 2.035 0.235 12 0 "[ . 1 . 2]" 1
38 1 80 LYS O 1 84 GLY N . . 2.700 2.806 2.750 2.948 0.248 12 0 "[ . 1 . 2]" 1
stop_
save_
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