NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
483380 |
1wvk   |
6432 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1wvk
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 18
_Distance_constraint_stats_list.Viol_count 29
_Distance_constraint_stats_list.Viol_total 24.137
_Distance_constraint_stats_list.Viol_max 0.157
_Distance_constraint_stats_list.Viol_rms 0.0211
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0060
_Distance_constraint_stats_list.Viol_average_violations_only 0.0555
_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 46 ILE 0.166 0.090 8 0 "[ . 1 .]"
1 48 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 53 GLN 0.000 0.000 . 0 "[ . 1 .]"
1 55 PHE 0.166 0.090 8 0 "[ . 1 .]"
1 61 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 62 VAL 0.000 0.000 . 0 "[ . 1 .]"
1 63 LYS 0.991 0.157 6 0 "[ . 1 .]"
1 64 CYS 0.000 0.000 . 0 "[ . 1 .]"
1 65 ARG 0.000 0.000 . 0 "[ . 1 .]"
1 66 GLU 0.452 0.082 13 0 "[ . 1 .]"
1 67 HIS 0.991 0.157 6 0 "[ . 1 .]"
1 68 ALA 0.000 0.000 . 0 "[ . 1 .]"
1 69 GLU 0.000 0.000 . 0 "[ . 1 .]"
1 70 ALA 0.452 0.082 13 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 46 ILE H 1 55 PHE O 1.900 . 2.500 2.268 1.911 2.590 0.090 8 0 "[ . 1 .]" 1
2 1 46 ILE N 1 55 PHE O 2.900 2.400 3.600 3.134 2.887 3.555 . 0 0 "[ . 1 .]" 1
3 1 46 ILE O 1 55 PHE H 1.900 . 2.500 1.952 1.811 2.459 . 0 0 "[ . 1 .]" 1
4 1 46 ILE O 1 55 PHE N 2.900 2.400 3.600 2.842 2.726 3.300 . 0 0 "[ . 1 .]" 1
5 1 48 CYS H 1 53 GLN O 1.900 . 2.500 1.803 1.609 2.166 . 0 0 "[ . 1 .]" 1
6 1 48 CYS N 1 53 GLN O 2.900 2.400 3.600 2.741 2.566 3.055 . 0 0 "[ . 1 .]" 1
7 1 61 GLU O 1 65 ARG H 1.900 . 2.500 1.908 1.668 2.043 . 0 0 "[ . 1 .]" 1
8 1 61 GLU O 1 65 ARG N 2.900 2.400 3.600 2.735 2.581 2.851 . 0 0 "[ . 1 .]" 1
9 1 62 VAL O 1 66 GLU H 1.900 . 2.500 2.135 1.816 2.470 . 0 0 "[ . 1 .]" 1
10 1 62 VAL O 1 66 GLU N 2.900 2.400 3.600 3.058 2.726 3.400 . 0 0 "[ . 1 .]" 1
11 1 63 LYS O 1 67 HIS H 1.900 . 2.500 2.564 2.463 2.657 0.157 6 0 "[ . 1 .]" 1
12 1 63 LYS O 1 67 HIS N 2.900 2.400 3.600 3.482 3.361 3.590 . 0 0 "[ . 1 .]" 1
13 1 64 CYS O 1 68 ALA H 1.900 . 2.500 2.036 1.857 2.281 . 0 0 "[ . 1 .]" 1
14 1 64 CYS O 1 68 ALA N 2.900 2.400 3.600 2.771 2.682 2.895 . 0 0 "[ . 1 .]" 1
15 1 65 ARG O 1 69 GLU H 1.900 . 2.500 1.893 1.727 2.200 . 0 0 "[ . 1 .]" 1
16 1 65 ARG O 1 69 GLU N 2.900 2.400 3.600 2.851 2.706 3.181 . 0 0 "[ . 1 .]" 1
17 1 66 GLU O 1 70 ALA H 1.900 . 2.500 2.499 2.148 2.582 0.082 13 0 "[ . 1 .]" 1
18 1 66 GLU O 1 70 ALA N 2.900 2.400 3.600 3.255 2.929 3.399 . 0 0 "[ . 1 .]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, July 4, 2024 4:03:14 PM GMT (wattos1)