NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
541839 |
2lp1   |
15775 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lp1
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 40
_Distance_constraint_stats_list.Viol_count 170
_Distance_constraint_stats_list.Viol_total 4220.464
_Distance_constraint_stats_list.Viol_max 2.478
_Distance_constraint_stats_list.Viol_rms 0.3701
_Distance_constraint_stats_list.Viol_average_all_restraints 0.1172
_Distance_constraint_stats_list.Viol_average_violations_only 0.8275
_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 14 HIS 18.254 1.151 18 18 "[*- *. * *1 ** . *+ *** ******3]"
1 15 HIS 31.817 1.151 18 23 "[** **** ** *- ***+ *** ******3]"
1 16 GLN 43.984 2.294 4 26 "[** +***-** ****** ******** ***]"
1 17 LYS 0.051 0.051 22 0 "[ . 1 . 2 . 3]"
1 18 LEU 30.743 2.294 4 21 "[ * +***-** ***. * *** *** ***]"
1 19 VAL 0.272 0.167 27 0 "[ . 1 . 2 . 3]"
1 20 PHE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 23 GLU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 24 ASP 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 25 VAL 31.808 1.906 23 22 "[*** *****1 *-**** *2**+*.*** 3]"
1 26 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 27 SER 67.396 2.478 22 28 "[***************** -**+**.*****]"
1 28 ASN 4.486 0.953 3 3 "[ + . 1 - . 2 * . 3]"
1 29 LYS 35.412 2.478 22 24 "[* ****** ** ***** -**+ *.*****]"
1 30 GLY 4.310 0.953 3 3 "[ + . 1 - . 2 * . 3]"
1 32 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 33 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 34 GLY 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 35 LEU 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 36 MET 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 37 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 39 GLY 6.416 0.374 22 0 "[ . 1 . 2 . 3]"
1 40 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 41 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 42 ILE 6.416 0.374 22 0 "[ . 1 . 2 . 3]"
1 43 ALA 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 44 THR 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 45 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 46 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 47 VAL 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
1 48 ILE 0.000 0.000 . 0 "[ . 1 . 2 . 3]"
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 14 HIS H 1 15 HIS H 2.500 . 3.500 3.763 1.564 4.651 1.151 18 18 "[*- *. * *1 ** . *+ *** ******3]" 1
2 1 15 HIS H 1 16 GLN H 2.500 . 3.500 3.532 1.560 4.644 1.144 6 13 "[** *+ * *- *** 2** .* 3]" 1
3 1 16 GLN H 1 17 LYS H 3.000 . 5.400 3.562 2.105 4.623 . 0 0 "[ . 1 . 2 . 3]" 1
4 1 16 GLN H 1 18 LEU H 3.000 . 5.400 6.317 4.270 7.694 2.294 4 21 "[ * +***-** ***. * *** *** ***]" 1
5 1 17 LYS H 1 18 LEU H 3.000 . 5.400 3.756 1.749 4.612 0.051 22 0 "[ . 1 . 2 . 3]" 1
6 1 18 LEU H 1 19 VAL H 2.500 . 3.500 2.406 1.633 3.439 0.167 27 0 "[ . 1 . 2 . 3]" 1
7 1 18 LEU H 1 20 PHE H 3.000 . 5.400 3.464 2.164 4.318 . 0 0 "[ . 1 . 2 . 3]" 1
8 1 23 GLU H 1 24 ASP H 3.000 . 5.400 2.561 2.255 2.793 . 0 0 "[ . 1 . 2 . 3]" 1
9 1 24 ASP H 1 25 VAL H 3.000 . 5.400 2.510 2.113 2.735 . 0 0 "[ . 1 . 2 . 3]" 1
10 1 24 ASP H 1 26 GLY H 3.000 . 5.400 4.170 3.532 4.853 . 0 0 "[ . 1 . 2 . 3]" 1
11 1 25 VAL H 1 26 GLY H 3.000 . 5.400 2.595 2.087 3.091 . 0 0 "[ . 1 . 2 . 3]" 1
12 1 25 VAL H 1 27 SER H 3.000 . 5.400 6.341 4.457 7.306 1.906 23 22 "[*** *****1 *-**** *2**+*.*** 3]" 1
13 1 26 GLY H 1 27 SER H 3.000 . 5.400 4.134 2.441 4.661 . 0 0 "[ . 1 . 2 . 3]" 1
14 1 27 SER H 1 28 ASN H 3.000 . 5.400 3.448 1.691 4.531 0.109 19 0 "[ . 1 . 2 . 3]" 1
15 1 27 SER H 1 29 LYS H 3.000 . 5.400 6.535 4.330 7.878 2.478 22 24 "[* ****** ** ***** -**+ *.*****]" 1
16 1 28 ASN H 1 29 LYS H 3.000 . 5.400 4.067 2.036 4.652 . 0 0 "[ . 1 . 2 . 3]" 1
17 1 28 ASN H 1 30 GLY H 3.000 . 5.400 5.163 3.024 6.353 0.953 3 3 "[ + . 1 - . 2 * . 3]" 1
18 1 29 LYS H 1 30 GLY H 3.000 . 5.400 2.635 2.348 2.849 . 0 0 "[ . 1 . 2 . 3]" 1
19 1 30 GLY H 1 33 ILE H 4.000 . 6.000 5.527 4.911 5.986 . 0 0 "[ . 1 . 2 . 3]" 1
20 1 32 ILE H 1 33 ILE H 3.000 . 5.400 2.683 2.539 2.764 . 0 0 "[ . 1 . 2 . 3]" 1
21 1 32 ILE H 1 34 GLY H 3.000 . 5.400 4.275 3.820 4.472 . 0 0 "[ . 1 . 2 . 3]" 1
22 1 33 ILE H 1 34 GLY H 2.500 . 3.500 2.594 2.443 2.711 . 0 0 "[ . 1 . 2 . 3]" 1
23 1 33 ILE H 1 35 LEU H 3.000 . 5.400 3.982 3.568 4.342 . 0 0 "[ . 1 . 2 . 3]" 1
24 1 34 GLY H 1 35 LEU H 3.000 . 5.400 2.503 2.331 2.808 . 0 0 "[ . 1 . 2 . 3]" 1
25 1 34 GLY H 1 36 MET H 3.000 . 5.400 3.875 3.566 4.364 . 0 0 "[ . 1 . 2 . 3]" 1
26 1 35 LEU H 1 36 MET H 3.000 . 5.400 2.576 2.368 2.752 . 0 0 "[ . 1 . 2 . 3]" 1
27 1 36 MET H 1 37 VAL H 2.500 . 3.500 2.582 2.367 2.759 . 0 0 "[ . 1 . 2 . 3]" 1
28 1 39 GLY H 1 40 VAL H 3.000 . 5.400 2.714 2.532 2.841 . 0 0 "[ . 1 . 2 . 3]" 1
29 1 39 GLY H 1 42 ILE H 3.000 . 5.400 5.587 4.596 5.774 0.374 22 0 "[ . 1 . 2 . 3]" 1
30 1 41 VAL H 1 42 ILE H 3.000 . 3.500 2.547 2.397 2.782 . 0 0 "[ . 1 . 2 . 3]" 1
31 1 41 VAL H 1 44 THR H 3.000 . 5.400 4.968 4.806 5.111 . 0 0 "[ . 1 . 2 . 3]" 1
32 1 42 ILE H 1 44 THR H 3.000 . 5.400 4.351 4.196 4.537 . 0 0 "[ . 1 . 2 . 3]" 1
33 1 43 ALA H 1 44 THR H 3.000 . 5.400 2.755 2.665 2.866 . 0 0 "[ . 1 . 2 . 3]" 1
34 1 43 ALA H 1 45 VAL H 3.000 . 5.400 4.004 3.835 4.130 . 0 0 "[ . 1 . 2 . 3]" 1
35 1 44 THR H 1 45 VAL H 3.000 . 5.400 2.595 2.478 2.682 . 0 0 "[ . 1 . 2 . 3]" 1
36 1 44 THR H 1 47 VAL H 3.000 . 5.400 4.591 4.536 4.710 . 0 0 "[ . 1 . 2 . 3]" 1
37 1 45 VAL H 1 46 ILE H 3.000 . 5.400 2.625 2.491 2.750 . 0 0 "[ . 1 . 2 . 3]" 1
38 1 45 VAL H 1 48 ILE H 4.000 . 6.000 4.703 4.541 5.132 . 0 0 "[ . 1 . 2 . 3]" 1
39 1 46 ILE H 1 47 VAL H 3.000 . 5.400 2.491 2.377 2.584 . 0 0 "[ . 1 . 2 . 3]" 1
40 1 47 VAL H 1 48 ILE H 3.000 . 5.400 2.565 2.381 2.710 . 0 0 "[ . 1 . 2 . 3]" 1
stop_
save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 1:28:40 PM GMT (wattos1)