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 |
|
|
654269 |
7css   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_7css
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 80
_Distance_constraint_stats_list.Viol_total 133.943
_Distance_constraint_stats_list.Viol_max 0.397
_Distance_constraint_stats_list.Viol_rms 0.0864
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0291
_Distance_constraint_stats_list.Viol_average_violations_only 0.1674
_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 3.359 0.348 9 0 "[ . 1]"
1 2 CYS 0.000 0.000 . 0 "[ . 1]"
1 3 GLU 0.000 0.000 . 0 "[ . 1]"
1 4 LEU 0.281 0.029 10 0 "[ . 1]"
1 5 CYS 3.359 0.348 9 0 "[ . 1]"
1 6 CYS 3.939 0.397 8 0 "[ . 1]"
1 7 ASN 3.939 0.397 8 0 "[ . 1]"
1 8 PRO 1.251 0.126 6 0 "[ . 1]"
1 9 ALA 4.002 0.277 9 0 "[ . 1]"
1 10 CYS 2.857 0.277 9 0 "[ . 1]"
1 11 THR 0.406 0.030 1 0 "[ . 1]"
1 12 GLY 1.708 0.141 3 0 "[ . 1]"
1 13 CYS 0.000 0.000 . 0 "[ . 1]"
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 5 CYS HA 5.000 . 5.000 5.336 5.328 5.348 0.348 9 0 "[ . 1]" 1
2 1 1 CYS QB 1 2 CYS HA 5.000 . 5.000 4.360 4.358 4.362 . 0 0 "[ . 1]" 1
3 1 3 GLU HA 1 4 LEU H 3.600 . 3.600 3.568 3.568 3.569 . 0 0 "[ . 1]" 1
4 1 4 LEU H 1 4 LEU HB2 2.800 . 2.800 2.585 2.581 2.589 . 0 0 "[ . 1]" 1
5 1 4 LEU H 1 4 LEU HG 2.800 . 2.800 2.828 2.827 2.829 0.029 10 0 "[ . 1]" 1
6 1 4 LEU H 1 5 CYS H 3.600 . 3.600 1.933 1.927 1.940 . 0 0 "[ . 1]" 1
7 1 4 LEU HA 1 5 CYS H 3.600 . 3.600 3.428 3.428 3.428 . 0 0 "[ . 1]" 1
8 1 4 LEU HB2 1 5 CYS H 5.000 . 5.000 3.031 3.030 3.034 . 0 0 "[ . 1]" 1
9 1 4 LEU HB3 1 5 CYS H 5.000 . 5.000 4.002 4.001 4.002 . 0 0 "[ . 1]" 1
10 1 5 CYS H 1 13 CYS HA 5.000 . 5.000 4.044 4.043 4.045 . 0 0 "[ . 1]" 1
11 1 5 CYS H 1 13 CYS QB 5.000 . 5.000 4.368 4.365 4.371 . 0 0 "[ . 1]" 1
12 1 5 CYS HA 1 6 CYS HA 5.000 . 5.000 4.273 4.272 4.274 . 0 0 "[ . 1]" 1
13 1 5 CYS HA 1 12 GLY H 5.000 . 5.000 3.377 3.370 3.384 . 0 0 "[ . 1]" 1
14 1 5 CYS HB2 1 12 GLY H 3.600 . 3.600 3.410 3.410 3.411 . 0 0 "[ . 1]" 1
15 1 5 CYS HB3 1 12 GLY H 3.600 . 3.600 1.871 1.869 1.873 . 0 0 "[ . 1]" 1
16 1 6 CYS H 1 6 CYS HB2 3.600 . 3.600 2.335 2.333 2.338 . 0 0 "[ . 1]" 1
17 1 6 CYS H 1 6 CYS HB3 3.600 . 3.600 3.455 3.454 3.456 . 0 0 "[ . 1]" 1
18 1 6 CYS H 1 7 ASN H 3.600 . 3.600 2.736 2.730 2.739 . 0 0 "[ . 1]" 1
19 1 6 CYS QB 1 7 ASN QB 5.000 . 5.000 4.838 4.836 4.839 . 0 0 "[ . 1]" 1
20 1 6 CYS HB2 1 7 ASN QB 5.000 . 5.000 5.394 5.391 5.397 0.397 8 0 "[ . 1]" 1
21 1 7 ASN H 1 7 ASN QB 2.800 . 2.800 2.086 2.085 2.087 . 0 0 "[ . 1]" 1
22 1 7 ASN H 1 10 CYS HA 5.000 . 5.000 3.234 3.224 3.242 . 0 0 "[ . 1]" 1
23 1 7 ASN HA 1 8 PRO HD3 3.600 . 3.600 2.105 2.104 2.106 . 0 0 "[ . 1]" 1
24 1 7 ASN QB 1 7 ASN HD22 3.600 . 3.600 3.140 3.140 3.141 . 0 0 "[ . 1]" 1
25 1 7 ASN QB 1 8 PRO HD3 5.000 . 5.000 3.302 3.300 3.303 . 0 0 "[ . 1]" 1
26 1 7 ASN QB 1 10 CYS H 5.000 . 5.000 2.689 2.686 2.691 . 0 0 "[ . 1]" 1
27 1 7 ASN QB 1 11 THR H 5.000 . 5.000 2.276 2.268 2.283 . 0 0 "[ . 1]" 1
28 1 7 ASN HD21 1 12 GLY HA3 5.000 . 5.000 2.611 2.597 2.626 . 0 0 "[ . 1]" 1
29 1 7 ASN HD22 1 12 GLY HA3 5.000 . 5.000 3.254 3.243 3.265 . 0 0 "[ . 1]" 1
30 1 8 PRO HA 1 9 ALA H 2.800 . 2.800 2.925 2.924 2.926 0.126 6 0 "[ . 1]" 1
31 1 8 PRO HA 1 9 ALA HA 5.000 . 5.000 4.428 4.428 4.429 . 0 0 "[ . 1]" 1
32 1 8 PRO HA 1 10 CYS H 5.000 . 5.000 4.005 4.004 4.005 . 0 0 "[ . 1]" 1
33 1 9 ALA H 1 10 CYS H 5.000 . 5.000 1.525 1.523 1.526 0.277 9 0 "[ . 1]" 1
34 1 9 ALA HA 1 10 CYS H 3.600 . 3.600 3.290 3.289 3.292 . 0 0 "[ . 1]" 1
35 1 9 ALA MB 1 10 CYS H 5.000 . 5.000 3.277 3.275 3.279 . 0 0 "[ . 1]" 1
36 1 10 CYS H 1 10 CYS HA 2.800 . 2.800 2.261 2.260 2.261 . 0 0 "[ . 1]" 1
37 1 10 CYS H 1 10 CYS QB 3.600 . 3.600 2.992 2.992 2.993 . 0 0 "[ . 1]" 1
38 1 10 CYS H 1 11 THR H 3.600 . 3.600 2.650 2.649 2.652 . 0 0 "[ . 1]" 1
39 1 10 CYS HA 1 11 THR H 2.800 . 2.800 2.811 2.810 2.812 0.012 7 0 "[ . 1]" 1
40 1 11 THR H 1 11 THR HB 3.600 . 3.600 3.052 3.048 3.054 . 0 0 "[ . 1]" 1
41 1 11 THR HA 1 12 GLY H 2.800 . 2.800 2.830 2.830 2.830 0.030 1 0 "[ . 1]" 1
42 1 12 GLY H 1 12 GLY HA2 2.800 . 2.800 2.941 2.941 2.941 0.141 3 0 "[ . 1]" 1
43 1 12 GLY H 1 13 CYS H 5.000 . 5.000 3.444 3.441 3.447 . 0 0 "[ . 1]" 1
44 1 12 GLY HA2 1 13 CYS H 3.600 . 3.600 2.309 2.307 2.310 . 0 0 "[ . 1]" 1
45 1 12 GLY HA3 1 13 CYS H 5.000 . 5.000 3.489 3.488 3.490 . 0 0 "[ . 1]" 1
46 1 13 CYS H 1 13 CYS QB 3.600 . 3.600 2.354 2.353 2.355 . 0 0 "[ . 1]" 1
stop_
save_
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