NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481479 |
1dep   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1dep
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 47
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 1 ARG 0.000 0.000 . 0 "[ ]"
1 2 SER 0.000 0.000 . 0 "[ ]"
1 3 PRO 0.000 0.000 . 0 "[ ]"
1 4 ASP 0.000 0.000 . 0 "[ ]"
1 5 PHE 0.000 0.000 . 0 "[ ]"
1 6 ARG 0.000 0.000 . 0 "[ ]"
1 7 LYS 0.000 0.000 . 0 "[ ]"
1 8 ALA 0.000 0.000 . 0 "[ ]"
1 9 PHE 0.000 0.000 . 0 "[ ]"
1 10 LYS 0.000 0.000 . 0 "[ ]"
1 11 ARG 0.000 0.000 . 0 "[ ]"
1 12 LEU 0.000 0.000 . 0 "[ ]"
1 13 LEU 0.000 0.000 . 0 "[ ]"
1 14 CYS 0.000 0.000 . 0 "[ ]"
1 15 PHE 0.000 0.000 . 0 "[ ]"
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 1 ARG QB 1 3 PRO QD 5.000 . 7.500 2.387 2.387 2.387 . 0 0 "[ ]" 1
2 1 1 ARG HB3 1 3 PRO HB3 5.000 . 5.500 4.674 4.674 4.674 . 0 0 "[ ]" 1
3 1 1 ARG QG 1 3 PRO HA 5.000 . 6.500 5.319 5.319 5.319 . 0 0 "[ ]" 1
4 1 2 SER HA 1 3 PRO QD 2.800 . 4.300 2.130 2.130 2.130 . 0 0 "[ ]" 1
5 1 3 PRO HB3 1 4 ASP H 5.000 . 5.500 4.028 4.028 4.028 . 0 0 "[ ]" 1
6 1 4 ASP HA 1 7 LYS H 3.800 . 4.300 3.412 3.412 3.412 . 0 0 "[ ]" 1
7 1 5 PHE H 1 6 ARG H 3.800 . 4.300 2.661 2.661 2.661 . 0 0 "[ ]" 1
8 1 5 PHE HA 1 6 ARG H 5.000 . 5.500 3.503 3.503 3.503 . 0 0 "[ ]" 1
9 1 5 PHE HA 1 8 ALA H 5.000 . 5.500 3.322 3.322 3.322 . 0 0 "[ ]" 1
10 1 5 PHE HA 1 8 ALA MB 3.800 . 5.300 2.664 2.664 2.664 . 0 0 "[ ]" 1
11 1 5 PHE QB 1 6 ARG H 5.000 . 6.500 2.552 2.552 2.552 . 0 0 "[ ]" 1
12 1 5 PHE QD 1 8 ALA MB 3.800 . 6.300 3.391 3.391 3.391 . 0 0 "[ ]" 1
13 1 6 ARG H 1 7 LYS H 3.800 . 4.300 2.581 2.581 2.581 . 0 0 "[ ]" 1
14 1 6 ARG HA 1 7 LYS H 3.800 . 4.300 3.495 3.495 3.495 . 0 0 "[ ]" 1
15 1 7 LYS HA 1 8 ALA H 5.000 . 5.500 3.516 3.516 3.516 . 0 0 "[ ]" 1
16 1 7 LYS HA 1 10 LYS H 5.000 . 5.500 3.256 3.256 3.256 . 0 0 "[ ]" 1
17 1 7 LYS HA 1 10 LYS HB3 3.800 . 4.300 2.373 2.373 2.373 . 0 0 "[ ]" 1
18 1 8 ALA H 1 9 PHE H 3.800 . 4.300 2.668 2.668 2.668 . 0 0 "[ ]" 1
19 1 8 ALA HA 1 9 PHE H 5.000 . 5.500 3.571 3.571 3.571 . 0 0 "[ ]" 1
20 1 8 ALA HA 1 11 ARG H 3.800 . 4.300 3.058 3.058 3.058 . 0 0 "[ ]" 1
21 1 8 ALA HA 1 11 ARG HB2 3.800 . 4.300 2.925 2.925 2.925 . 0 0 "[ ]" 1
22 1 8 ALA HA 1 11 ARG HB3 3.800 . 4.300 1.942 1.942 1.942 . 0 0 "[ ]" 1
23 1 8 ALA HA 1 12 LEU H 3.800 . 4.300 3.663 3.663 3.663 . 0 0 "[ ]" 1
24 1 8 ALA MB 1 9 PHE H 2.800 . 4.300 2.610 2.610 2.610 . 0 0 "[ ]" 1
25 1 9 PHE H 1 10 LYS H 3.800 . 4.300 2.692 2.692 2.692 . 0 0 "[ ]" 1
26 1 9 PHE HA 1 12 LEU H 3.800 . 4.300 3.280 3.280 3.280 . 0 0 "[ ]" 1
27 1 9 PHE QB 1 10 LYS H 3.800 . 5.300 2.600 2.600 2.600 . 0 0 "[ ]" 1
28 1 9 PHE QD 1 12 LEU QD 3.800 . 6.300 4.166 4.166 4.166 . 0 0 "[ ]" 1
29 1 9 PHE QD 1 13 LEU QD 2.800 . 5.300 2.775 2.775 2.775 . 0 0 "[ ]" 1
30 1 9 PHE QE 1 12 LEU QD 5.000 . 7.500 3.377 3.377 3.377 . 0 0 "[ ]" 1
31 1 10 LYS H 1 11 ARG H 3.800 . 4.300 2.674 2.674 2.674 . 0 0 "[ ]" 1
32 1 10 LYS HA 1 11 ARG H 5.000 . 5.500 3.418 3.418 3.418 . 0 0 "[ ]" 1
33 1 10 LYS HA 1 13 LEU QD 5.000 . 6.500 2.003 2.003 2.003 . 0 0 "[ ]" 1
34 1 11 ARG H 1 12 LEU H 3.800 . 4.300 2.539 2.539 2.539 . 0 0 "[ ]" 1
35 1 11 ARG HB2 1 12 LEU H 5.000 . 5.500 3.831 3.831 3.831 . 0 0 "[ ]" 1
36 1 12 LEU H 1 13 LEU H 3.800 . 4.300 2.473 2.473 2.473 . 0 0 "[ ]" 1
37 1 12 LEU HA 1 13 LEU H 5.000 . 5.500 3.468 3.468 3.468 . 0 0 "[ ]" 1
38 1 12 LEU HA 1 15 PHE H 3.800 . 4.300 3.462 3.462 3.462 . 0 0 "[ ]" 1
39 1 12 LEU HA 1 15 PHE HB3 5.000 . 5.500 4.375 4.375 4.375 . 0 0 "[ ]" 1
40 1 12 LEU QB 1 13 LEU H 5.000 . 6.500 2.635 2.635 2.635 . 0 0 "[ ]" 1
41 1 12 LEU HG 1 13 LEU H 3.800 . 5.300 5.113 5.113 5.113 . 0 0 "[ ]" 1
42 1 13 LEU H 1 14 CYS H 3.800 . 4.300 2.646 2.646 2.646 . 0 0 "[ ]" 1
43 1 13 LEU HA 1 14 CYS H 3.800 . 4.300 3.505 3.505 3.505 . 0 0 "[ ]" 1
44 1 13 LEU HG 1 15 PHE H 5.000 . 6.500 6.180 6.180 6.180 . 0 0 "[ ]" 1
45 1 14 CYS H 1 15 PHE H 3.800 . 4.300 2.623 2.623 2.623 . 0 0 "[ ]" 1
46 1 14 CYS HA 1 15 PHE H 3.800 . 4.300 3.465 3.465 3.465 . 0 0 "[ ]" 1
47 1 14 CYS HB3 1 15 PHE H 3.800 . 4.300 2.741 2.741 2.741 . 0 0 "[ ]" 1
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 12:15:57 PM GMT (wattos1)