NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
625630 |
6axi   |
30341 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6axi
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 28
_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 ASP 0.000 0.000 . 0 "[ . 1 . 2]"
1 2 LEU 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 PHE 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 VAL 0.000 0.000 . 0 "[ . 1 . 2]"
1 5 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 6 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ILE 0.000 0.000 . 0 "[ . 1 . 2]"
1 8 ASP 0.000 0.000 . 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 1 ASP HB2 1 8 ASP HA 6.000 . 6.000 4.730 4.009 5.747 . 0 0 "[ . 1 . 2]" 1
2 1 2 LEU H 1 7 ILE H 6.000 . 6.000 3.980 3.044 5.408 . 0 0 "[ . 1 . 2]" 1
3 1 2 LEU HA 1 3 PHE H 6.000 . 6.000 2.257 2.006 2.471 . 0 0 "[ . 1 . 2]" 1
4 1 2 LEU HB2 1 3 PHE H 6.000 . 6.000 3.877 2.500 4.207 . 0 0 "[ . 1 . 2]" 1
5 1 2 LEU HB2 1 3 PHE HA 6.000 . 6.000 5.118 4.886 5.739 . 0 0 "[ . 1 . 2]" 1
6 1 2 LEU HB2 1 7 ILE H 6.000 . 6.000 3.580 2.225 5.415 . 0 0 "[ . 1 . 2]" 1
7 1 2 LEU HB3 1 3 PHE H 6.000 . 6.000 2.898 2.376 3.905 . 0 0 "[ . 1 . 2]" 1
8 1 2 LEU HB3 1 4 VAL H 6.000 . 6.000 2.924 2.265 4.462 . 0 0 "[ . 1 . 2]" 1
9 1 2 LEU MD1 1 3 PHE H 6.000 . 6.000 4.668 3.847 5.020 . 0 0 "[ . 1 . 2]" 1
10 1 2 LEU MD1 1 5 PRO HA 6.000 . 6.000 5.494 5.148 5.909 . 0 0 "[ . 1 . 2]" 1
11 1 2 LEU MD1 1 7 ILE H 6.000 . 6.000 4.473 3.436 5.608 . 0 0 "[ . 1 . 2]" 1
12 1 3 PHE H 1 4 VAL H 6.000 . 6.000 2.498 2.170 2.828 . 0 0 "[ . 1 . 2]" 1
13 1 3 PHE HA 1 4 VAL H 6.000 . 6.000 3.554 3.305 3.659 . 0 0 "[ . 1 . 2]" 1
14 1 3 PHE HA 1 4 VAL HB 6.000 . 6.000 5.516 4.993 5.887 . 0 0 "[ . 1 . 2]" 1
15 1 3 PHE HB2 1 4 VAL H 6.000 . 6.000 3.141 2.308 4.212 . 0 0 "[ . 1 . 2]" 1
16 1 3 PHE HB3 1 4 VAL H 6.000 . 6.000 3.234 2.325 4.191 . 0 0 "[ . 1 . 2]" 1
17 1 4 VAL HA 1 5 PRO HA 6.000 . 6.000 2.184 2.032 2.375 . 0 0 "[ . 1 . 2]" 1
18 1 4 VAL MG1 1 5 PRO HD2 6.000 . 6.000 4.401 4.148 4.768 . 0 0 "[ . 1 . 2]" 1
19 1 5 PRO HA 1 6 PRO HB3 6.000 . 6.000 4.882 4.672 5.534 . 0 0 "[ . 1 . 2]" 1
20 1 5 PRO HA 1 6 PRO HD2 6.000 . 6.000 2.657 2.434 3.259 . 0 0 "[ . 1 . 2]" 1
21 1 5 PRO HA 1 6 PRO HG3 6.000 . 6.000 4.619 3.950 4.862 . 0 0 "[ . 1 . 2]" 1
22 1 5 PRO HG2 1 7 ILE H 6.000 . 6.000 3.714 2.814 4.620 . 0 0 "[ . 1 . 2]" 1
23 1 5 PRO HG2 1 7 ILE HA 6.000 . 6.000 5.583 5.100 5.928 . 0 0 "[ . 1 . 2]" 1
24 1 6 PRO HA 1 7 ILE H 6.000 . 6.000 2.602 2.236 3.349 . 0 0 "[ . 1 . 2]" 1
25 1 6 PRO HG2 1 7 ILE H 6.000 . 6.000 4.664 3.236 5.351 . 0 0 "[ . 1 . 2]" 1
26 1 7 ILE HA 1 8 ASP H 6.000 . 6.000 2.750 2.092 3.680 . 0 0 "[ . 1 . 2]" 1
27 1 7 ILE HB 1 8 ASP H 6.000 . 6.000 3.603 2.147 4.461 . 0 0 "[ . 1 . 2]" 1
28 1 7 ILE MD 1 8 ASP H 6.000 . 6.000 4.585 2.975 5.680 . 0 0 "[ . 1 . 2]" 1
stop_
save_
Contact the webmaster for help, if required. Saturday, May 4, 2024 9:03:56 AM GMT (wattos1)