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 |
|
|
442406 |
2kcr   |
16094 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kcr
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 34
_Distance_constraint_stats_list.Viol_count 74
_Distance_constraint_stats_list.Viol_total 55.147
_Distance_constraint_stats_list.Viol_max 0.252
_Distance_constraint_stats_list.Viol_rms 0.0429
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0162
_Distance_constraint_stats_list.Viol_average_violations_only 0.0745
_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 22 ASN 0.000 0.000 . 0 "[ . 1]"
1 23 TYR 0.017 0.017 4 0 "[ . 1]"
1 24 TYR 0.000 0.000 . 0 "[ . 1]"
1 26 ASP 0.262 0.078 10 0 "[ . 1]"
1 31 SER 0.262 0.078 10 0 "[ . 1]"
1 33 LYS 0.000 0.000 . 0 "[ . 1]"
1 35 PHE 0.000 0.000 . 0 "[ . 1]"
1 47 PHE 0.017 0.017 4 0 "[ . 1]"
1 49 THR 0.000 0.000 . 0 "[ . 1]"
1 50 LEU 0.000 0.000 . 0 "[ . 1]"
1 51 GLU 0.127 0.072 1 0 "[ . 1]"
1 52 ASP 0.693 0.108 7 0 "[ . 1]"
1 53 CYS 0.000 0.000 . 0 "[ . 1]"
1 54 GLU 0.011 0.011 5 0 "[ . 1]"
1 55 ALA 2.573 0.252 1 0 "[ . 1]"
1 56 THR 2.414 0.215 1 0 "[ . 1]"
1 57 CYS 0.237 0.142 1 0 "[ . 1]"
1 58 VAL 0.011 0.011 5 0 "[ . 1]"
1 59 THR 2.446 0.252 1 0 "[ . 1]"
1 60 ALA 1.721 0.215 1 0 "[ . 1]"
1 61 GLU 0.237 0.142 1 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 22 ASN H 1 35 PHE O 2.300 . 2.300 1.869 1.790 1.933 . 0 0 "[ . 1]" 1
2 1 22 ASN N 1 35 PHE O 3.300 2.500 3.300 2.796 2.735 2.828 . 0 0 "[ . 1]" 1
3 1 22 ASN O 1 35 PHE H 2.300 . 2.300 1.859 1.816 1.961 . 0 0 "[ . 1]" 1
4 1 22 ASN O 1 35 PHE N 3.300 2.500 3.300 2.741 2.690 2.816 . 0 0 "[ . 1]" 1
5 1 23 TYR H 1 47 PHE O 2.300 . 2.300 1.647 1.577 1.696 . 0 0 "[ . 1]" 1
6 1 23 TYR N 1 47 PHE O 3.300 2.500 3.300 2.586 2.512 2.659 . 0 0 "[ . 1]" 1
7 1 23 TYR O 1 47 PHE H 2.300 . 2.300 2.017 1.849 2.317 0.017 4 0 "[ . 1]" 1
8 1 23 TYR O 1 47 PHE N 3.300 2.500 3.300 2.877 2.745 3.130 . 0 0 "[ . 1]" 1
9 1 24 TYR H 1 33 LYS O 2.300 . 2.300 1.714 1.607 1.832 . 0 0 "[ . 1]" 1
10 1 24 TYR N 1 33 LYS O 3.300 2.500 3.300 2.656 2.557 2.758 . 0 0 "[ . 1]" 1
11 1 24 TYR O 1 33 LYS H 2.300 . 2.300 1.795 1.635 1.891 . 0 0 "[ . 1]" 1
12 1 24 TYR O 1 33 LYS N 3.300 2.500 3.300 2.715 2.601 2.832 . 0 0 "[ . 1]" 1
13 1 26 ASP H 1 31 SER O 2.300 . 2.300 1.803 1.717 2.010 . 0 0 "[ . 1]" 1
14 1 26 ASP N 1 31 SER O 3.300 2.500 3.300 2.736 2.656 2.841 . 0 0 "[ . 1]" 1
15 1 26 ASP O 1 31 SER H 2.300 . 2.300 2.295 2.115 2.378 0.078 10 0 "[ . 1]" 1
16 1 26 ASP O 1 31 SER N 3.300 2.500 3.300 3.168 2.954 3.278 . 0 0 "[ . 1]" 1
17 1 49 THR O 1 53 CYS H 2.300 . 2.300 2.081 1.967 2.253 . 0 0 "[ . 1]" 1
18 1 49 THR O 1 53 CYS N 3.300 2.500 3.300 3.048 2.940 3.220 . 0 0 "[ . 1]" 1
19 1 50 LEU O 1 54 GLU H 2.300 . 2.300 1.593 1.572 1.608 . 0 0 "[ . 1]" 1
20 1 50 LEU O 1 54 GLU N 3.300 2.500 3.300 2.543 2.519 2.555 . 0 0 "[ . 1]" 1
21 1 51 GLU O 1 55 ALA H 2.300 . 2.300 2.264 2.146 2.372 0.072 1 0 "[ . 1]" 1
22 1 51 GLU O 1 55 ALA N 3.300 2.500 3.300 3.008 2.852 3.166 . 0 0 "[ . 1]" 1
23 1 52 ASP O 1 56 THR H 2.300 . 2.300 2.352 2.306 2.408 0.108 7 0 "[ . 1]" 1
24 1 52 ASP O 1 56 THR N 3.300 2.500 3.300 3.310 3.263 3.352 0.052 7 0 "[ . 1]" 1
25 1 53 CYS O 1 57 CYS H 2.300 . 2.300 2.071 1.862 2.253 . 0 0 "[ . 1]" 1
26 1 53 CYS O 1 57 CYS N 3.300 2.500 3.300 3.005 2.793 3.188 . 0 0 "[ . 1]" 1
27 1 54 GLU O 1 58 VAL H 2.300 . 2.300 2.132 1.977 2.311 0.011 5 0 "[ . 1]" 1
28 1 54 GLU O 1 58 VAL N 3.300 2.500 3.300 2.798 2.728 2.932 . 0 0 "[ . 1]" 1
29 1 55 ALA O 1 59 THR H 2.300 . 2.300 2.485 2.459 2.552 0.252 1 0 "[ . 1]" 1
30 1 55 ALA O 1 59 THR N 3.300 2.500 3.300 3.360 3.321 3.380 0.080 5 0 "[ . 1]" 1
31 1 56 THR O 1 60 ALA H 2.300 . 2.300 2.448 2.394 2.515 0.215 1 0 "[ . 1]" 1
32 1 56 THR O 1 60 ALA N 3.300 2.500 3.300 3.315 3.241 3.371 0.071 5 0 "[ . 1]" 1
33 1 57 CYS O 1 61 GLU H 2.300 . 2.300 2.189 1.846 2.442 0.142 1 0 "[ . 1]" 1
34 1 57 CYS O 1 61 GLU N 3.300 2.500 3.300 2.939 2.775 3.200 . 0 0 "[ . 1]" 1
stop_
save_
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