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 |
|
|
447659 |
2kqt   |
16612 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kqt
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 136
_Distance_constraint_stats_list.Viol_total 1274.151
_Distance_constraint_stats_list.Viol_max 0.936
_Distance_constraint_stats_list.Viol_rms 0.3355
_Distance_constraint_stats_list.Viol_average_all_restraints 0.2204
_Distance_constraint_stats_list.Viol_average_violations_only 0.5511
_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 6 VAL 18.738 0.936 17 17 [**-*************+]
1 10 SER 14.647 0.936 17 17 [**-*************+]
1 13 GLY 4.091 0.313 15 0 "[ . 1 . ]"
1 20 TRP 0.000 0.000 . 0 "[ . 1 . ]"
2 6 VAL 18.738 0.936 17 17 [**-*************+]
2 10 SER 14.647 0.936 17 17 [**-*************+]
2 13 GLY 4.091 0.313 15 0 "[ . 1 . ]"
2 20 TRP 0.000 0.000 . 0 "[ . 1 . ]"
3 6 VAL 18.738 0.936 17 17 [**-*************+]
3 10 SER 14.647 0.936 17 17 [**-*************+]
3 13 GLY 4.091 0.313 15 0 "[ . 1 . ]"
3 20 TRP 0.000 0.000 . 0 "[ . 1 . ]"
4 6 VAL 18.738 0.936 17 17 [**-*************+]
4 10 SER 14.647 0.936 17 17 [**-*************+]
4 13 GLY 4.091 0.313 15 0 "[ . 1 . ]"
4 20 TRP 0.000 0.000 . 0 "[ . 1 . ]"
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 6 VAL CG1 1 10 SER CA 5.300 5.000 5.800 6.662 6.588 6.736 0.936 17 17 [**-*************+] 1
2 1 6 VAL CG1 1 13 GLY CA 10.200 9.200 11.200 11.441 11.379 11.513 0.313 15 0 "[ . 1 . ]" 1
3 1 6 VAL CG1 3 6 VAL CG1 7.600 7.100 8.100 7.654 7.450 7.900 . 0 0 "[ . 1 . ]" 1
4 1 10 SER CA 1 13 GLY CA 4.900 4.400 5.400 5.335 5.322 5.359 . 0 0 "[ . 1 . ]" 1
5 1 10 SER CA 3 10 SER CA 11.800 11.300 12.600 11.718 11.527 11.846 . 0 0 "[ . 1 . ]" 1
6 1 13 GLY CA 3 13 GLY CA 9.800 9.300 10.300 9.925 9.741 10.087 . 0 0 "[ . 1 . ]" 1
7 1 20 TRP HZ3 3 20 TRP HZ3 16.500 15.700 17.300 16.208 16.006 16.409 . 0 0 "[ . 1 . ]" 1
8 2 6 VAL CG1 2 10 SER CA 5.300 5.000 5.800 6.662 6.588 6.736 0.936 17 17 [**-*************+] 1
9 2 6 VAL CG1 2 13 GLY CA 10.200 9.200 11.200 11.441 11.379 11.513 0.313 15 0 "[ . 1 . ]" 1
10 2 6 VAL CG1 4 6 VAL CG1 7.600 7.100 8.100 7.654 7.450 7.900 . 0 0 "[ . 1 . ]" 1
11 2 10 SER CA 2 13 GLY CA 4.900 4.400 5.400 5.335 5.322 5.359 . 0 0 "[ . 1 . ]" 1
12 2 10 SER CA 4 10 SER CA 11.800 11.300 12.600 11.718 11.527 11.846 . 0 0 "[ . 1 . ]" 1
13 2 13 GLY CA 4 13 GLY CA 9.800 9.300 10.300 9.925 9.741 10.087 . 0 0 "[ . 1 . ]" 1
14 2 20 TRP HZ3 4 20 TRP HZ3 16.500 15.700 17.300 16.208 16.006 16.409 . 0 0 "[ . 1 . ]" 1
15 3 6 VAL CG1 3 10 SER CA 5.300 5.000 5.800 6.662 6.588 6.736 0.936 17 17 [**-*************+] 1
16 3 6 VAL CG1 3 13 GLY CA 10.200 9.200 11.200 11.441 11.379 11.513 0.313 15 0 "[ . 1 . ]" 1
17 3 10 SER CA 3 13 GLY CA 4.900 4.400 5.400 5.335 5.322 5.359 . 0 0 "[ . 1 . ]" 1
18 4 6 VAL CG1 4 10 SER CA 5.300 5.000 5.800 6.662 6.588 6.736 0.936 17 17 [**-*************+] 1
19 4 6 VAL CG1 4 13 GLY CA 10.200 9.200 11.200 11.441 11.379 11.513 0.313 15 0 "[ . 1 . ]" 1
20 4 10 SER CA 4 13 GLY CA 4.900 4.400 5.400 5.335 5.322 5.359 . 0 0 "[ . 1 . ]" 1
stop_
save_
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