NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
401291 |
1vhp   |
cing | recoord | 4-filtered-FRED | Wattos | check | violation | distance |
data_1vhp
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 35
_Distance_constraint_stats_list.Viol_count 162
_Distance_constraint_stats_list.Viol_total 302.596
_Distance_constraint_stats_list.Viol_max 0.334
_Distance_constraint_stats_list.Viol_rms 0.0575
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0216
_Distance_constraint_stats_list.Viol_average_violations_only 0.0934
_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 5 VAL 0.521 0.103 2 0 "[ . 1 . 2]"
1 7 SER 0.061 0.061 18 0 "[ . 1 . 2]"
1 10 GLY 0.004 0.004 13 0 "[ . 1 . 2]"
1 12 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 20 LEU 0.400 0.085 6 0 "[ . 1 . 2]"
1 21 SER 0.061 0.061 18 0 "[ . 1 . 2]"
1 22 CYS 0.482 0.086 2 0 "[ . 1 . 2]"
1 23 ALA 0.521 0.103 2 0 "[ . 1 . 2]"
1 24 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 34 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 35 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 36 TRP 4.331 0.307 18 0 "[ . 1 . 2]"
1 37 VAL 1.956 0.228 19 0 "[ . 1 . 2]"
1 38 ARG 0.000 0.000 . 0 "[ . 1 . 2]"
1 39 GLN 0.013 0.013 18 0 "[ . 1 . 2]"
1 46 GLU 0.000 0.000 . 0 "[ . 1 . 2]"
1 48 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 49 SER 4.331 0.307 18 0 "[ . 1 . 2]"
1 50 ALA 0.524 0.063 4 0 "[ . 1 . 2]"
1 51 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 52 SER 0.030 0.030 16 0 "[ . 1 . 2]"
1 57 SER 0.030 0.030 16 0 "[ . 1 . 2]"
1 59 TYR 0.524 0.063 4 0 "[ . 1 . 2]"
1 61 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 69 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 71 SER 0.202 0.055 10 0 "[ . 1 . 2]"
1 73 ASP 1.577 0.134 4 0 "[ . 1 . 2]"
1 74 ASN 4.417 0.334 13 0 "[ . 1 . 2]"
1 77 ASN 4.417 0.334 13 0 "[ . 1 . 2]"
1 78 THR 1.577 0.134 4 0 "[ . 1 . 2]"
1 79 LEU 0.482 0.086 2 0 "[ . 1 . 2]"
1 80 TYR 0.202 0.055 10 0 "[ . 1 . 2]"
1 81 LEU 0.400 0.085 6 0 "[ . 1 . 2]"
1 82 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 83 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 92 ALA 0.611 0.080 11 0 "[ . 1 . 2]"
1 93 VAL 0.013 0.013 18 0 "[ . 1 . 2]"
1 94 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 95 TYR 1.956 0.228 19 0 "[ . 1 . 2]"
1 97 ALA 0.000 0.000 . 0 "[ . 1 . 2]"
1 111 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 113 VAL 0.611 0.080 11 0 "[ . 1 . 2]"
1 114 THR 0.004 0.004 13 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 5 VAL N 1 23 ALA O 3.000 2.500 3.300 3.301 3.113 3.403 0.103 2 0 "[ . 1 . 2]" 1
2 1 7 SER O 1 21 SER N 3.000 2.500 3.300 2.712 2.439 3.274 0.061 18 0 "[ . 1 . 2]" 1
3 1 10 GLY O 1 114 THR N 3.000 2.500 3.300 3.160 2.954 3.304 0.004 13 0 "[ . 1 . 2]" 1
4 1 12 VAL N 1 114 THR O 3.000 2.500 3.300 2.910 2.544 3.228 . 0 0 "[ . 1 . 2]" 1
5 1 18 LEU N 1 83 MET O 3.000 2.500 3.300 2.916 2.686 3.039 . 0 0 "[ . 1 . 2]" 1
6 1 18 LEU O 1 83 MET N 3.000 2.500 3.300 3.236 3.180 3.298 . 0 0 "[ . 1 . 2]" 1
7 1 20 LEU N 1 81 LEU O 3.000 2.500 3.300 3.280 3.135 3.367 0.067 10 0 "[ . 1 . 2]" 1
8 1 20 LEU O 1 81 LEU N 3.000 2.500 3.300 3.015 2.415 3.222 0.085 6 0 "[ . 1 . 2]" 1
9 1 22 CYS N 1 79 LEU O 3.000 2.500 3.300 2.816 2.641 3.304 0.004 3 0 "[ . 1 . 2]" 1
10 1 22 CYS O 1 79 LEU N 3.000 2.500 3.300 3.309 3.199 3.386 0.086 2 0 "[ . 1 . 2]" 1
11 1 24 ALA N 1 77 ASN O 3.000 2.500 3.300 2.671 2.545 2.865 . 0 0 "[ . 1 . 2]" 1
12 1 34 MET N 1 51 VAL O 3.000 2.500 3.300 3.033 2.934 3.282 . 0 0 "[ . 1 . 2]" 1
13 1 34 MET O 1 51 VAL N 3.000 2.500 3.300 2.945 2.837 3.035 . 0 0 "[ . 1 . 2]" 1
14 1 35 SER N 1 97 ALA O 3.000 2.500 3.300 2.826 2.572 3.044 . 0 0 "[ . 1 . 2]" 1
15 1 35 SER O 1 97 ALA N 3.000 2.500 3.300 2.901 2.717 3.063 . 0 0 "[ . 1 . 2]" 1
16 1 36 TRP N 1 49 SER O 3.000 2.500 3.300 3.110 3.021 3.177 . 0 0 "[ . 1 . 2]" 1
17 1 36 TRP O 1 49 SER N 3.000 2.500 3.300 3.517 3.463 3.607 0.307 18 0 "[ . 1 . 2]" 1
18 1 37 VAL N 1 95 TYR O 3.000 2.500 3.300 2.901 2.699 2.978 . 0 0 "[ . 1 . 2]" 1
19 1 37 VAL O 1 95 TYR N 3.000 2.500 3.300 3.374 3.124 3.528 0.228 19 0 "[ . 1 . 2]" 1
20 1 38 ARG N 1 46 GLU O 3.000 2.500 3.300 3.110 2.835 3.286 . 0 0 "[ . 1 . 2]" 1
21 1 39 GLN O 1 93 VAL N 3.000 2.500 3.300 2.905 2.487 3.020 0.013 18 0 "[ . 1 . 2]" 1
22 1 48 VAL O 1 61 ALA N 3.000 2.500 3.300 2.936 2.770 3.056 . 0 0 "[ . 1 . 2]" 1
23 1 50 ALA N 1 59 TYR O 3.000 2.500 3.300 3.322 3.212 3.363 0.063 4 0 "[ . 1 . 2]" 1
24 1 52 SER N 1 57 SER O 3.000 2.500 3.300 3.021 2.826 3.143 . 0 0 "[ . 1 . 2]" 1
25 1 52 SER O 1 57 SER N 3.000 2.500 3.300 2.882 2.539 3.330 0.030 16 0 "[ . 1 . 2]" 1
26 1 69 THR N 1 82 GLN O 3.000 2.500 3.300 3.196 3.081 3.286 . 0 0 "[ . 1 . 2]" 1
27 1 69 THR O 1 82 GLN N 3.000 2.500 3.300 3.196 3.054 3.250 . 0 0 "[ . 1 . 2]" 1
28 1 71 SER N 1 80 TYR O 3.000 2.500 3.300 2.585 2.471 2.753 0.029 13 0 "[ . 1 . 2]" 1
29 1 71 SER O 1 80 TYR N 3.000 2.500 3.300 2.638 2.445 3.326 0.055 10 0 "[ . 1 . 2]" 1
30 1 73 ASP O 1 78 THR N 3.000 2.500 3.300 3.379 3.328 3.434 0.134 4 0 "[ . 1 . 2]" 1
31 1 74 ASN O 1 77 ASN N 3.000 2.500 3.300 3.500 2.952 3.634 0.334 13 0 "[ . 1 . 2]" 1
32 1 92 ALA N 1 113 VAL O 3.000 2.500 3.300 3.296 2.893 3.380 0.080 11 0 "[ . 1 . 2]" 1
33 1 92 ALA O 1 113 VAL N 3.000 2.500 3.300 2.963 2.473 3.138 0.027 14 0 "[ . 1 . 2]" 1
34 1 94 TYR N 1 111 THR O 3.000 2.500 3.300 3.183 2.941 3.295 . 0 0 "[ . 1 . 2]" 1
35 1 94 TYR O 1 111 THR N 3.000 2.500 3.300 2.790 2.555 2.984 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Thursday, July 4, 2024 2:42:30 PM GMT (wattos1)