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 |
|
|
615723 |
5h1h   |
36023 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5h1h
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 46
_Distance_constraint_stats_list.Viol_count 183
_Distance_constraint_stats_list.Viol_total 459.642
_Distance_constraint_stats_list.Viol_max 0.479
_Distance_constraint_stats_list.Viol_rms 0.0733
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0250
_Distance_constraint_stats_list.Viol_average_violations_only 0.1256
_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 5.251 0.260 2 0 "[ . 1 . 2]"
1 2 PHE 8.857 0.479 2 0 "[ . 1 . 2]"
1 3 PRO 8.603 0.479 2 0 "[ . 1 . 2]"
1 4 ASP 1.447 0.103 4 0 "[ . 1 . 2]"
1 5 GLY 0.691 0.103 4 0 "[ . 1 . 2]"
1 6 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 CYS 6.260 0.260 2 0 "[ . 1 . 2]"
1 8 LYS 0.451 0.106 12 0 "[ . 1 . 2]"
1 9 ARG 0.106 0.106 12 0 "[ . 1 . 2]"
1 11 PRO 0.348 0.130 14 0 "[ . 1 . 2]"
1 12 GLY 0.611 0.130 14 0 "[ . 1 . 2]"
1 13 PHE 0.263 0.070 12 0 "[ . 1 . 2]"
1 14 SER 5.263 0.272 13 0 "[ . 1 . 2]"
1 15 PRO 4.819 0.272 13 0 "[ . 1 . 2]"
1 16 LEU 1.448 0.230 8 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 1 CYS HA 1 2 PHE H 3.400 . 3.400 2.144 2.104 2.367 . 0 0 "[ . 1 . 2]" 1
2 1 1 CYS HA 1 7 CYS H 5.000 . 5.000 5.133 5.069 5.183 0.183 15 0 "[ . 1 . 2]" 1
3 1 1 CYS HA 1 7 CYS HA 5.000 3.200 5.000 3.071 2.940 3.124 0.260 2 0 "[ . 1 . 2]" 1
4 1 1 CYS HA 1 8 LYS H 5.000 . 5.000 4.156 3.543 4.843 . 0 0 "[ . 1 . 2]" 1
5 1 1 CYS QB 1 2 PHE H 3.400 . 4.400 3.432 2.424 3.745 . 0 0 "[ . 1 . 2]" 1
6 1 2 PHE H 1 2 PHE QB 3.400 . 4.000 2.368 2.302 2.510 . 0 0 "[ . 1 . 2]" 1
7 1 2 PHE H 1 7 CYS HA 3.400 . 3.400 3.448 3.350 3.519 0.119 15 0 "[ . 1 . 2]" 1
8 1 2 PHE HA 1 3 PRO QD 3.400 2.400 4.400 2.008 1.921 2.099 0.479 2 0 "[ . 1 . 2]" 1
9 1 2 PHE HA 1 4 ASP H 5.000 . 5.000 4.039 3.753 4.318 . 0 0 "[ . 1 . 2]" 1
10 1 2 PHE QB 1 4 ASP H 5.000 . 6.000 2.680 2.436 3.453 . 0 0 "[ . 1 . 2]" 1
11 1 3 PRO HA 1 4 ASP H 3.400 . 3.400 3.395 3.240 3.495 0.095 17 0 "[ . 1 . 2]" 1
12 1 4 ASP H 1 4 ASP QB 3.400 . 4.000 2.412 2.278 2.681 . 0 0 "[ . 1 . 2]" 1
13 1 4 ASP H 1 5 GLY H 5.000 . 5.000 2.498 1.790 4.206 . 0 0 "[ . 1 . 2]" 1
14 1 4 ASP HA 1 5 GLY H 3.400 . 3.400 3.243 2.132 3.503 0.103 4 0 "[ . 1 . 2]" 1
15 1 5 GLY H 1 6 ARG H 5.000 . 5.000 3.292 1.818 4.366 . 0 0 "[ . 1 . 2]" 1
16 1 5 GLY QA 1 6 ARG H 3.400 . 4.400 2.436 2.098 2.902 . 0 0 "[ . 1 . 2]" 1
17 1 6 ARG H 1 6 ARG QB 3.400 . 4.000 2.521 2.328 3.336 . 0 0 "[ . 1 . 2]" 1
18 1 6 ARG H 1 6 ARG QG 3.400 . 4.400 3.064 2.797 3.287 . 0 0 "[ . 1 . 2]" 1
19 1 6 ARG HA 1 6 ARG QG 3.400 . 4.400 2.357 2.339 2.375 . 0 0 "[ . 1 . 2]" 1
20 1 6 ARG HA 1 7 CYS H 3.400 . 3.400 2.306 2.111 2.792 . 0 0 "[ . 1 . 2]" 1
21 1 7 CYS H 1 7 CYS QB 3.400 . 4.000 2.787 2.582 3.135 . 0 0 "[ . 1 . 2]" 1
22 1 7 CYS HA 1 8 LYS H 3.400 . 3.400 2.352 2.115 2.954 . 0 0 "[ . 1 . 2]" 1
23 1 7 CYS QB 1 8 LYS H 3.400 . 4.400 2.941 1.909 3.976 . 0 0 "[ . 1 . 2]" 1
24 1 8 LYS H 1 8 LYS QB 3.400 . 4.000 2.690 2.655 2.794 . 0 0 "[ . 1 . 2]" 1
25 1 8 LYS H 1 9 ARG H 5.000 . 5.000 3.878 1.829 4.439 . 0 0 "[ . 1 . 2]" 1
26 1 8 LYS H 1 16 LEU H 5.000 . 5.000 4.767 4.152 5.063 0.063 1 0 "[ . 1 . 2]" 1
27 1 8 LYS HA 1 8 LYS QB 3.400 2.400 4.000 2.431 2.422 2.449 . 0 0 "[ . 1 . 2]" 1
28 1 8 LYS HA 1 9 ARG H 3.400 . 3.400 2.446 2.123 3.506 0.106 12 0 "[ . 1 . 2]" 1
29 1 9 ARG H 1 9 ARG QB 3.400 . 4.000 2.731 2.641 3.225 . 0 0 "[ . 1 . 2]" 1
30 1 9 ARG H 1 9 ARG QG 3.400 . 4.400 3.354 2.424 3.976 . 0 0 "[ . 1 . 2]" 1
31 1 11 PRO HA 1 12 GLY H 3.400 . 3.400 2.426 2.140 3.530 0.130 14 0 "[ . 1 . 2]" 1
32 1 12 GLY H 1 13 PHE H 3.400 . 3.400 3.044 1.590 3.470 0.070 12 0 "[ . 1 . 2]" 1
33 1 12 GLY QA 1 13 PHE H 3.400 . 4.400 2.399 2.120 2.925 . 0 0 "[ . 1 . 2]" 1
34 1 13 PHE H 1 13 PHE QB 3.400 . 4.000 2.664 2.191 3.396 . 0 0 "[ . 1 . 2]" 1
35 1 13 PHE QB 1 14 SER H 3.400 . 4.400 2.736 2.268 3.892 . 0 0 "[ . 1 . 2]" 1
36 1 14 SER H 1 14 SER QB 3.400 . 4.000 2.868 2.535 3.397 . 0 0 "[ . 1 . 2]" 1
37 1 14 SER H 1 15 PRO QB 5.000 . 6.000 5.124 4.593 5.370 . 0 0 "[ . 1 . 2]" 1
38 1 14 SER HA 1 14 SER QB 3.400 2.400 4.000 2.350 2.202 2.397 0.198 11 0 "[ . 1 . 2]" 1
39 1 14 SER HA 1 15 PRO QD 3.400 2.400 4.400 2.249 2.128 3.643 0.272 13 0 "[ . 1 . 2]" 1
40 1 15 PRO HA 1 15 PRO QG 3.400 2.400 4.400 3.484 3.138 3.534 . 0 0 "[ . 1 . 2]" 1
41 1 15 PRO HA 1 16 LEU H 3.400 . 3.400 2.719 2.411 3.562 0.162 13 0 "[ . 1 . 2]" 1
42 1 15 PRO QG 1 16 LEU H 3.400 . 4.400 3.691 1.858 3.977 . 0 0 "[ . 1 . 2]" 1
43 1 16 LEU H 1 16 LEU QB 3.400 . 4.000 2.659 2.443 3.078 . 0 0 "[ . 1 . 2]" 1
44 1 16 LEU H 1 16 LEU QD 3.400 . 5.100 3.380 1.724 3.908 . 0 0 "[ . 1 . 2]" 1
45 1 16 LEU H 1 16 LEU HG 5.000 3.200 5.000 3.682 3.153 4.623 0.047 16 0 "[ . 1 . 2]" 1
46 1 16 LEU HA 1 16 LEU QB 3.400 2.400 4.000 2.391 2.170 2.459 0.230 8 0 "[ . 1 . 2]" 1
stop_
save_
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