NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
396452 |
1sh1   |
1049 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1sh1
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 30
_Distance_constraint_stats_list.Viol_count 3
_Distance_constraint_stats_list.Viol_total 1.352
_Distance_constraint_stats_list.Viol_max 0.650
_Distance_constraint_stats_list.Viol_rms 0.1583
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0451
_Distance_constraint_stats_list.Viol_average_violations_only 0.4507
_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 2 ALA 0.000 0.000 . 0 "[ ]"
1 3 CYS 0.000 0.000 . 0 "[ ]"
1 5 CYS 0.000 0.000 . 0 "[ ]"
1 6 ASP 0.000 0.000 . 0 "[ ]"
1 7 ASP 0.582 0.582 1 1 [+]
1 8 GLU 1.232 0.650 1 1 [+]
1 9 GLY 0.650 0.650 1 1 [+]
1 11 ASP 0.000 0.000 . 0 "[ ]"
1 12 ILE 0.000 0.000 . 0 "[ ]"
1 13 ARG 0.000 0.000 . 0 "[ ]"
1 14 THR 0.000 0.000 . 0 "[ ]"
1 17 LEU 0.000 0.000 . 0 "[ ]"
1 18 THR 0.000 0.000 . 0 "[ ]"
1 19 GLY 0.120 0.120 1 0 "[ ]"
1 20 THR 0.120 0.120 1 0 "[ ]"
1 22 ASP 0.000 0.000 . 0 "[ ]"
1 24 GLY 0.000 0.000 . 0 "[ ]"
1 25 SER 0.000 0.000 . 0 "[ ]"
1 29 GLY 0.000 0.000 . 0 "[ ]"
1 30 TRP 0.000 0.000 . 0 "[ ]"
1 31 GLU 0.000 0.000 . 0 "[ ]"
1 33 CYS 0.000 0.000 . 0 "[ ]"
1 34 ALA 0.000 0.000 . 0 "[ ]"
1 35 SER 0.000 0.000 . 0 "[ ]"
1 36 TYR 0.000 0.000 . 0 "[ ]"
1 37 TYR 0.000 0.000 . 0 "[ ]"
1 38 THR 0.000 0.000 . 0 "[ ]"
1 39 ILE 0.000 0.000 . 0 "[ ]"
1 40 ILE 0.000 0.000 . 0 "[ ]"
1 41 ALA 0.000 0.000 . 0 "[ ]"
1 42 ASP 0.000 0.000 . 0 "[ ]"
1 43 CYS 0.000 0.000 . 0 "[ ]"
1 44 CYS 0.000 0.000 . 0 "[ ]"
1 45 ARG 0.000 0.000 . 0 "[ ]"
1 46 LYS 0.000 0.000 . 0 "[ ]"
1 47 LYS 0.000 0.000 . 0 "[ ]"
1 48 LYS 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 2 ALA H 1 3 CYS H . . 4.500 4.441 4.441 4.441 . 0 0 "[ ]" 1
2 1 3 CYS H 1 19 GLY H . . 5.500 3.815 3.815 3.815 . 0 0 "[ ]" 1
3 1 5 CYS H 1 18 THR H . . 5.500 3.825 3.825 3.825 . 0 0 "[ ]" 1
4 1 6 ASP H 1 7 ASP H . . 3.100 2.469 2.469 2.469 . 0 0 "[ ]" 1
5 1 7 ASP H 1 8 GLU H . . 3.100 3.682 3.682 3.682 0.582 1 1 [+] 1
6 1 8 GLU H 1 9 GLY H . . 3.100 3.750 3.750 3.750 0.650 1 1 [+] 1
7 1 11 ASP H 1 12 ILE H . . 4.500 3.362 3.362 3.362 . 0 0 "[ ]" 1
8 1 13 ARG H 1 14 THR H . . 3.100 2.791 2.791 2.791 . 0 0 "[ ]" 1
9 1 17 LEU H 1 18 THR H . . 4.500 3.950 3.950 3.950 . 0 0 "[ ]" 1
10 1 18 THR H 1 19 GLY H . . 3.100 2.106 2.106 2.106 . 0 0 "[ ]" 1
11 1 19 GLY H 1 20 THR H . . 4.500 4.620 4.620 4.620 0.120 1 0 "[ ]" 1
12 1 20 THR H 1 30 TRP CH2 . . 7.900 5.030 5.030 5.030 . 0 0 "[ ]" 1
13 1 20 THR H 1 30 TRP CZ3 . . 7.900 3.916 3.916 3.916 . 0 0 "[ ]" 1
14 1 20 THR H 1 44 CYS H . . 5.500 3.243 3.243 3.243 . 0 0 "[ ]" 1
15 1 22 ASP H 1 42 ASP H . . 5.500 3.324 3.324 3.324 . 0 0 "[ ]" 1
16 1 24 GLY H 1 25 SER H . . 4.500 3.807 3.807 3.807 . 0 0 "[ ]" 1
17 1 29 GLY H 1 30 TRP H . . 3.100 2.658 2.658 2.658 . 0 0 "[ ]" 1
18 1 30 TRP CH2 1 45 ARG H . . 7.900 6.845 6.845 6.845 . 0 0 "[ ]" 1
19 1 30 TRP CH2 1 46 LYS H . . 7.900 4.082 4.082 4.082 . 0 0 "[ ]" 1
20 1 30 TRP CZ3 1 45 ARG H . . 7.900 5.552 5.552 5.552 . 0 0 "[ ]" 1
21 1 30 TRP CZ3 1 46 LYS H . . 7.900 3.418 3.418 3.418 . 0 0 "[ ]" 1
22 1 31 GLU H 1 45 ARG H . . 3.600 3.141 3.141 3.141 . 0 0 "[ ]" 1
23 1 31 GLU H 1 47 LYS H . . 5.500 3.536 3.536 3.536 . 0 0 "[ ]" 1
24 1 33 CYS H 1 34 ALA H . . 3.100 2.391 2.391 2.391 . 0 0 "[ ]" 1
25 1 35 SER H 1 36 TYR H . . 3.100 2.956 2.956 2.956 . 0 0 "[ ]" 1
26 1 37 TYR CG 1 43 CYS H . . 8.000 5.115 5.115 5.115 . 0 0 "[ ]" 1
27 1 37 TYR H 1 38 THR H . . 4.500 2.626 2.626 2.626 . 0 0 "[ ]" 1
28 1 39 ILE H 1 40 ILE H . . 4.500 3.977 3.977 3.977 . 0 0 "[ ]" 1
29 1 40 ILE H 1 41 ALA H . . 3.100 2.898 2.898 2.898 . 0 0 "[ ]" 1
30 1 47 LYS H 1 48 LYS H . . 4.500 4.338 4.338 4.338 . 0 0 "[ ]" 1
stop_
save_
Contact the webmaster for help, if required. Tuesday, July 2, 2024 12:50:19 PM GMT (wattos1)