NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
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470810 |
1aps   |
329 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_1aps
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 20
_Distance_constraint_stats_list.Viol_count 33
_Distance_constraint_stats_list.Viol_total 121.172
_Distance_constraint_stats_list.Viol_max 3.022
_Distance_constraint_stats_list.Viol_rms 0.6088
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2423
_Distance_constraint_stats_list.Viol_average_violations_only 0.7344
_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 11 TYR 0.000 0.000 . 0 "[ .]"
1 22 PHE 0.514 0.389 3 0 "[ .]"
1 23 ARG 3.209 3.022 1 1 "[+ .]"
1 24 MET 0.046 0.046 3 0 "[ .]"
1 25 TYR 0.763 0.508 3 1 "[ + .]"
1 26 ALA 1.832 1.318 4 1 "[ +.]"
1 27 GLU 3.652 3.022 1 1 "[+ .]"
1 28 ASP 1.244 0.392 3 0 "[ .]"
1 29 GLU 0.781 0.508 3 1 "[ + .]"
1 30 ALA 1.492 1.318 4 1 "[ +.]"
1 31 ARG 7.852 1.806 3 5 [-*+**]
1 32 LYS 1.198 0.392 3 0 "[ .]"
1 33 ILE 0.018 0.018 3 0 "[ .]"
1 34 GLY 0.174 0.106 2 0 "[ .]"
1 35 VAL 7.410 1.806 3 5 [-*+**]
1 36 VAL 2.745 2.745 3 1 "[ + .]"
1 37 GLY 0.000 0.000 . 0 "[ .]"
1 38 TRP 6.397 2.785 3 4 [**+-.]
1 49 GLY 6.397 2.785 3 4 [**+-.]
1 52 GLN 2.745 2.745 3 1 "[ + .]"
1 80 PHE 0.000 0.000 . 0 "[ .]"
1 91 TYR 0.000 0.000 . 0 "[ .]"
1 94 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 11 TYR CG 1 80 PHE CG . . 7.000 6.073 5.632 6.491 . 0 0 "[ .]" 1
2 1 11 TYR CG 1 80 PHE CZ . . 7.600 5.824 5.141 6.601 . 0 0 "[ .]" 1
3 1 11 TYR CZ 1 49 GLY C . . 6.200 3.984 3.629 4.328 . 0 0 "[ .]" 1
4 1 22 PHE O 1 26 ALA N . . 3.000 3.056 2.835 3.389 0.389 3 0 "[ .]" 1
5 1 23 ARG O 1 27 GLU N . . 3.000 3.578 2.805 6.022 3.022 1 1 "[+ .]" 1
6 1 24 MET O 1 28 ASP N . . 3.000 2.926 2.863 3.046 0.046 3 0 "[ .]" 1
7 1 25 TYR O 1 29 GLU N . . 3.000 3.119 2.899 3.508 0.508 3 1 "[ + .]" 1
8 1 26 ALA O 1 30 ALA N . . 3.000 3.137 2.811 4.318 1.318 4 1 "[ +.]" 1
9 1 27 GLU O 1 31 ARG N . . 3.000 3.070 2.930 3.194 0.194 4 0 "[ .]" 1
10 1 28 ASP O 1 32 LYS N . . 3.000 3.240 3.105 3.392 0.392 3 0 "[ .]" 1
11 1 29 GLU O 1 33 ILE N . . 3.000 2.907 2.798 3.018 0.018 3 0 "[ .]" 1
12 1 30 ALA O 1 34 GLY N . . 3.000 3.015 2.932 3.106 0.106 2 0 "[ .]" 1
13 1 31 ARG O 1 35 VAL N . . 3.000 4.482 4.280 4.806 1.806 3 5 [-*+**] 1
14 1 36 VAL O 1 52 GLN N . . 3.000 3.374 2.713 5.745 2.745 3 1 "[ + .]" 1
15 1 37 GLY C 1 91 TYR CG . . 6.200 4.591 3.865 5.103 . 0 0 "[ .]" 1
16 1 37 GLY C 1 91 TYR CZ . . 7.700 5.415 4.991 5.883 . 0 0 "[ .]" 1
17 1 37 GLY C 1 94 PHE CG . . 6.200 4.551 4.178 4.872 . 0 0 "[ .]" 1
18 1 37 GLY C 1 94 PHE CZ . . 7.000 5.460 4.837 5.742 . 0 0 "[ .]" 1
19 1 38 TRP HE1 1 49 GLY C . . 5.000 6.279 5.341 7.785 2.785 3 4 [**+-.] 1
20 1 38 TRP HE1 1 91 TYR CZ . . 7.200 4.444 2.421 6.025 . 0 0 "[ .]" 1
stop_
save_
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