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 |
|
|
526626 |
2l91   |
17433 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2l91
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 43
_Distance_constraint_stats_list.Viol_count 239
_Distance_constraint_stats_list.Viol_total 1804.586
_Distance_constraint_stats_list.Viol_max 0.627
_Distance_constraint_stats_list.Viol_rms 0.1698
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0952
_Distance_constraint_stats_list.Viol_average_violations_only 0.3596
_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 9 ILE 8.905 0.494 2 0 "[ . 1 . 2 ]"
1 10 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 11 VAL 18.119 0.520 6 1 "[ .+ 1 . 2 ]"
1 12 VAL 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 13 LEU 9.215 0.520 6 1 "[ .+ 1 . 2 ]"
1 14 LEU 11.503 0.627 15 2 "[ . 1 + 2-]"
1 15 SER 3.678 0.196 7 0 "[ . 1 . 2 ]"
1 16 VAL 15.581 0.627 15 2 "[ . 1 + 2-]"
1 17 MET 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 18 GLY 8.162 0.391 6 0 "[ . 1 . 2 ]"
1 19 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 20 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 21 LEU 0.405 0.104 21 0 "[ . 1 . 2 ]"
1 24 GLY 8.280 0.489 16 0 "[ . 1 . 2 ]"
1 25 LEU 4.340 0.270 16 0 "[ . 1 . 2 ]"
1 26 ALA 8.280 0.489 16 0 "[ . 1 . 2 ]"
1 28 LEU 14.275 0.516 6 5 "[ *.+ 1* -. * 2 ]"
1 29 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 30 ILE 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 31 TRP 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 32 ALA 19.855 0.574 12 9 "[ **.* 1*+*-* * 2 ]"
1 33 LEU 7.401 0.504 12 1 "[ . 1 + . 2 ]"
1 34 LEU 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 35 ILE 8.273 0.492 16 0 "[ . 1 . 2 ]"
1 36 THR 9.921 0.574 12 4 "[ - . 1 +* * 2 ]"
1 37 ILE 15.674 0.504 12 1 "[ . 1 + . 2 ]"
1 38 HIS 0.000 0.000 . 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 9 ILE H 1 11 VAL H 3.000 . 3.500 3.924 3.871 3.994 0.494 2 0 "[ . 1 . 2 ]" 1
2 1 9 ILE H 1 12 VAL H 4.000 . 5.000 4.647 4.249 4.922 . 0 0 "[ . 1 . 2 ]" 1
3 1 10 LEU H 1 11 VAL H 2.500 . 2.900 2.591 2.551 2.657 . 0 0 "[ . 1 . 2 ]" 1
4 1 11 VAL H 1 12 VAL H 2.500 . 2.900 2.587 2.537 2.768 . 0 0 "[ . 1 . 2 ]" 1
5 1 11 VAL H 1 13 LEU H 3.000 . 3.500 3.939 3.819 4.020 0.520 6 1 "[ .+ 1 . 2 ]" 1
6 1 12 VAL H 1 13 LEU H 2.500 . 2.900 2.614 2.572 2.684 . 0 0 "[ . 1 . 2 ]" 1
7 1 11 VAL H 1 14 LEU H 4.000 . 5.000 4.708 4.629 4.843 . 0 0 "[ . 1 . 2 ]" 1
8 1 15 SER H 1 16 VAL H 3.000 . 3.500 2.593 2.547 2.744 . 0 0 "[ . 1 . 2 ]" 1
9 1 14 LEU H 1 15 SER H 2.500 . 2.900 2.589 2.568 2.600 . 0 0 "[ . 1 . 2 ]" 1
10 1 14 LEU H 1 16 VAL H 3.000 . 3.500 3.873 3.789 4.127 0.627 15 2 "[ . 1 + 2-]" 1
11 1 16 VAL H 1 18 GLY H 3.000 . 3.500 3.869 3.726 3.891 0.391 6 0 "[ . 1 . 2 ]" 1
12 1 16 VAL H 1 17 MET H 2.500 . 2.900 2.561 2.505 2.597 . 0 0 "[ . 1 . 2 ]" 1
13 1 17 MET H 1 18 GLY H 2.500 . 2.900 2.612 2.593 2.629 . 0 0 "[ . 1 . 2 ]" 1
14 1 18 GLY H 1 19 ALA H 3.000 . 3.500 2.665 2.614 2.692 . 0 0 "[ . 1 . 2 ]" 1
15 1 18 GLY H 1 20 ILE H 4.000 . 5.000 4.125 4.073 4.180 . 0 0 "[ . 1 . 2 ]" 1
16 1 19 ALA H 1 20 ILE H 2.500 . 2.900 2.685 2.661 2.729 . 0 0 "[ . 1 . 2 ]" 1
17 1 18 GLY H 1 21 LEU H 4.000 . 5.000 4.964 4.814 5.104 0.104 21 0 "[ . 1 . 2 ]" 1
18 1 24 GLY H 1 26 ALA H 3.000 . 3.500 3.894 3.830 3.989 0.489 16 0 "[ . 1 . 2 ]" 1
19 1 25 LEU H 1 28 LEU H 4.000 . 5.000 5.207 5.164 5.270 0.270 16 0 "[ . 1 . 2 ]" 1
20 1 25 LEU H 1 26 ALA H 2.500 . 2.900 2.541 2.412 2.608 . 0 0 "[ . 1 . 2 ]" 1
21 1 26 ALA H 1 28 LEU H 4.000 . 6.000 4.309 4.207 4.373 . 0 0 "[ . 1 . 2 ]" 1
22 1 28 LEU H 1 29 LEU H 3.000 . 3.500 2.572 2.523 2.620 . 0 0 "[ . 1 . 2 ]" 1
23 1 29 LEU H 1 30 ILE H 2.500 . 2.900 2.628 2.598 2.749 . 0 0 "[ . 1 . 2 ]" 1
24 1 28 LEU H 1 30 ILE H 4.000 . 5.000 3.985 3.945 4.148 . 0 0 "[ . 1 . 2 ]" 1
25 1 30 ILE H 1 31 TRP H 2.500 . 2.900 2.655 2.586 2.685 . 0 0 "[ . 1 . 2 ]" 1
26 1 28 LEU H 1 31 TRP H 4.000 . 5.000 4.462 4.368 4.560 . 0 0 "[ . 1 . 2 ]" 1
27 1 31 TRP H 1 32 ALA H 2.500 . 2.900 2.613 2.576 2.658 . 0 0 "[ . 1 . 2 ]" 1
28 1 28 LEU H 1 32 ALA H 4.000 . 5.000 5.473 5.290 5.516 0.516 6 5 "[ *.+ 1* -. * 2 ]" 1
29 1 33 LEU H 1 37 ILE H 4.000 . 5.000 5.352 5.284 5.504 0.504 12 1 "[ . 1 + . 2 ]" 1
30 1 33 LEU H 1 36 THR H 4.000 . 5.000 4.322 4.204 4.464 . 0 0 "[ . 1 . 2 ]" 1
31 1 33 LEU H 1 34 LEU H 2.500 . 2.900 2.687 2.631 2.737 . 0 0 "[ . 1 . 2 ]" 1
32 1 34 LEU H 1 37 ILE H 4.000 . 5.000 4.304 4.233 4.383 . 0 0 "[ . 1 . 2 ]" 1
33 1 35 ILE H 1 37 ILE H 3.000 . 3.500 3.894 3.819 3.992 0.492 16 0 "[ . 1 . 2 ]" 1
34 1 34 LEU H 1 35 ILE H 2.500 . 2.900 2.641 2.575 2.737 . 0 0 "[ . 1 . 2 ]" 1
35 1 35 ILE H 1 36 THR H 2.500 . 2.900 2.557 2.435 2.646 . 0 0 "[ . 1 . 2 ]" 1
36 1 34 LEU H 1 36 THR H 4.000 . 5.000 3.968 3.775 4.073 . 0 0 "[ . 1 . 2 ]" 1
37 1 36 THR H 1 37 ILE H 2.500 . 2.900 2.583 2.498 2.658 . 0 0 "[ . 1 . 2 ]" 1
38 1 32 ALA H 1 36 THR H 4.000 . 5.000 5.472 5.405 5.574 0.574 12 4 "[ - . 1 +* * 2 ]" 1
39 1 37 ILE H 1 38 HIS H 2.500 . 2.900 2.680 2.565 2.814 . 0 0 "[ . 1 . 2 ]" 1
40 1 36 THR H 1 38 HIS H 4.000 . 5.000 4.093 3.981 4.281 . 0 0 "[ . 1 . 2 ]" 1
41 1 14 LEU H 1 15 SER HG 3.000 . 3.500 3.675 3.644 3.696 0.196 7 0 "[ . 1 . 2 ]" 1
42 1 15 SER HG 1 16 VAL H 2.500 . 2.900 2.326 2.191 2.426 . 0 0 "[ . 1 . 2 ]" 1
43 1 15 SER HG 1 17 MET H 4.000 . 5.000 4.739 4.584 4.866 . 0 0 "[ . 1 . 2 ]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 3
_Distance_constraint_stats_list.Viol_count 19
_Distance_constraint_stats_list.Viol_total 21.818
_Distance_constraint_stats_list.Viol_max 0.251
_Distance_constraint_stats_list.Viol_rms 0.0488
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0165
_Distance_constraint_stats_list.Viol_average_violations_only 0.0547
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 11 VAL 0.160 0.040 21 0 "[ . 1 . 2 ]"
1 15 SER 0.160 0.040 21 0 "[ . 1 . 2 ]"
1 32 ALA 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 34 LEU 0.879 0.251 20 0 "[ . 1 . 2 ]"
1 36 THR 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 38 HIS 0.879 0.251 20 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 11 VAL O 1 15 SER HG 1.800 . 2.400 2.396 2.313 2.440 0.040 21 0 "[ . 1 . 2 ]" 2
2 1 32 ALA O 1 36 THR HG1 1.800 . 2.400 1.976 1.623 2.374 . 0 0 "[ . 1 . 2 ]" 2
3 1 34 LEU O 1 38 HIS HD1 1.800 . 2.400 1.892 1.564 2.651 0.251 20 0 "[ . 1 . 2 ]" 2
stop_
save_
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