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 |
|
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382030 |
1jc8   |
5139 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1jc8
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 27
_Distance_constraint_stats_list.Viol_count 250
_Distance_constraint_stats_list.Viol_total 1119.227
_Distance_constraint_stats_list.Viol_max 1.038
_Distance_constraint_stats_list.Viol_rms 0.1995
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1036
_Distance_constraint_stats_list.Viol_average_violations_only 0.2238
_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 2 ILE 4.211 0.866 18 3 "[ . 1 -. *+ 2]"
1 3 TRP 11.297 0.866 18 3 "[ . 1 -. *+ 2]"
1 4 GLY 7.763 0.472 9 0 "[ . 1 . 2]"
1 5 ASP 4.918 0.323 20 0 "[ . 1 . 2]"
1 6 SER 12.575 0.581 3 2 "[ + . 1 - . 2]"
1 7 GLY 12.077 0.581 3 2 "[ + . 1 - . 2]"
1 8 LYS 15.325 0.642 9 15 "[** **** +*** ** -**]"
1 9 LEU 10.908 0.642 9 15 "[** **** +*** ** -**]"
1 10 ILE 12.988 1.038 19 15 "[ ***.****1 - *****+*]"
1 12 THR 14.786 1.038 19 15 "[ ***.****1 - *****+*]"
1 13 THR 3.437 0.523 10 1 "[ . + . 2]"
1 14 ALA 1.638 0.523 10 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 2 ILE H 1 4 GLY H . 2.800 3.800 3.734 3.184 3.851 0.051 7 0 "[ . 1 . 2]" 1
2 1 2 ILE HA 1 3 TRP H . 2.800 3.800 3.590 3.532 3.611 . 0 0 "[ . 1 . 2]" 1
3 1 2 ILE HB 1 3 TRP H . 2.800 3.800 3.555 3.228 3.856 0.056 13 0 "[ . 1 . 2]" 1
4 1 2 ILE MD 1 3 TRP H . 3.800 4.800 3.654 2.934 4.048 0.866 18 3 "[ . 1 -. *+ 2]" 1
5 1 3 TRP H 1 4 GLY H . 2.800 3.800 2.822 2.741 3.132 0.059 7 0 "[ . 1 . 2]" 1
6 1 3 TRP HA 1 4 GLY H . 2.800 3.800 3.596 3.558 3.630 . 0 0 "[ . 1 . 2]" 1
7 1 3 TRP QB 1 4 GLY H . 2.800 3.800 2.567 2.328 3.486 0.472 9 0 "[ . 1 . 2]" 1
8 1 3 TRP HD1 1 4 GLY H . 3.800 5.500 5.014 3.761 5.609 0.109 9 0 "[ . 1 . 2]" 1
9 1 3 TRP HE3 1 4 GLY H . 3.800 5.500 4.366 3.742 5.558 0.058 14 0 "[ . 1 . 2]" 1
10 1 5 ASP HA 1 6 SER H . 2.800 3.800 2.554 2.477 2.629 0.323 20 0 "[ . 1 . 2]" 1
11 1 5 ASP QB 1 6 SER H . 2.800 3.800 3.432 3.315 3.531 . 0 0 "[ . 1 . 2]" 1
12 1 6 SER H 1 7 GLY H . 2.800 3.800 2.752 2.721 2.791 0.079 11 0 "[ . 1 . 2]" 1
13 1 6 SER H 1 8 LYS H . 3.800 5.500 5.144 4.964 5.401 . 0 0 "[ . 1 . 2]" 1
14 1 6 SER QB 1 7 GLY H . 2.800 2.800 2.465 2.219 2.748 0.581 3 2 "[ + . 1 - . 2]" 1
15 1 7 GLY H 1 8 LYS H . . 2.800 2.656 2.491 2.827 0.027 8 0 "[ . 1 . 2]" 1
16 1 7 GLY QA 1 8 LYS H . 2.800 3.800 2.583 2.448 2.808 0.352 1 0 "[ . 1 . 2]" 1
17 1 8 LYS H 1 9 LEU H . . 2.800 2.650 2.389 2.839 0.039 8 0 "[ . 1 . 2]" 1
18 1 8 LYS HA 1 9 LEU H . 2.800 3.800 3.607 3.587 3.627 . 0 0 "[ . 1 . 2]" 1
19 1 8 LYS QB 1 9 LEU H . 2.800 3.800 2.260 2.158 2.511 0.642 9 15 "[** **** +*** ** -**]" 1
20 1 8 LYS QB 1 10 ILE H . 3.800 5.500 4.225 3.941 4.480 . 0 0 "[ . 1 . 2]" 1
21 1 9 LEU H 1 10 ILE H . . 2.800 2.625 2.415 2.802 0.002 13 0 "[ . 1 . 2]" 1
22 1 10 ILE MD 1 12 THR H . 3.800 4.800 3.158 2.762 3.886 1.038 19 15 "[ ***.****1 - *****+*]" 1
23 1 12 THR H 1 13 THR H . 3.200 4.200 3.400 3.095 4.099 0.105 3 0 "[ . 1 . 2]" 1
24 1 12 THR HA 1 13 THR H . 2.200 3.200 2.871 2.187 3.420 0.220 3 0 "[ . 1 . 2]" 1
25 1 13 THR H 1 14 ALA H . 2.800 3.800 3.744 3.370 3.897 0.097 20 0 "[ . 1 . 2]" 1
26 1 13 THR HB 1 14 ALA H . 3.800 4.800 4.454 3.846 4.576 . 0 0 "[ . 1 . 2]" 1
27 1 13 THR MG 1 14 ALA H . 3.800 5.500 3.918 3.277 4.465 0.523 10 1 "[ . + . 2]" 1
stop_
save_
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