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 |
|
|
620406 |
5t6t   |
30167 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5t6t
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 24
_Distance_constraint_stats_list.Viol_count 18
_Distance_constraint_stats_list.Viol_total 28.902
_Distance_constraint_stats_list.Viol_max 0.216
_Distance_constraint_stats_list.Viol_rms 0.0202
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0030
_Distance_constraint_stats_list.Viol_average_violations_only 0.0803
_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 THR 0.025 0.025 6 0 "[ . 1 . 2]"
1 3 CYS 0.101 0.038 18 0 "[ . 1 . 2]"
1 4 CYS 0.003 0.003 12 0 "[ . 1 . 2]"
1 5 GLY 0.301 0.157 6 0 "[ . 1 . 2]"
1 6 TYR 0.000 0.000 . 0 "[ . 1 . 2]"
1 7 ARG 0.423 0.157 6 0 "[ . 1 . 2]"
1 8 MET 0.000 0.000 . 0 "[ . 1 . 2]"
1 9 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 10 VAL 1.018 0.216 17 0 "[ . 1 . 2]"
1 11 PRO 1.018 0.216 17 0 "[ . 1 . 2]"
1 12 CYS 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 2 THR HA 1 3 CYS H 5.500 . 5.500 2.300 2.115 2.674 . 0 0 "[ . 1 . 2]" 1
2 1 2 THR HG1 1 3 CYS HB2 5.500 . 6.500 5.483 4.759 6.379 . 0 0 "[ . 1 . 2]" 1
3 1 2 THR HG1 1 7 ARG QG 4.500 . 6.500 5.027 4.218 6.525 0.025 6 0 "[ . 1 . 2]" 1
4 1 3 CYS H 1 7 ARG QD 5.500 . 6.500 6.229 5.414 6.538 0.038 18 0 "[ . 1 . 2]" 1
5 1 3 CYS HA 1 4 CYS H 4.500 . 4.500 3.370 2.655 3.652 . 0 0 "[ . 1 . 2]" 1
6 1 3 CYS HA 1 9 CYS HB2 5.500 . 5.500 4.913 4.444 5.382 . 0 0 "[ . 1 . 2]" 1
7 1 4 CYS H 1 9 CYS H 5.500 . 5.500 4.763 4.016 5.480 . 0 0 "[ . 1 . 2]" 1
8 1 4 CYS HA 1 5 GLY H 4.500 . 4.500 2.506 2.163 3.616 . 0 0 "[ . 1 . 2]" 1
9 1 4 CYS HB3 1 5 GLY H 4.500 . 4.500 3.867 2.512 4.503 0.003 12 0 "[ . 1 . 2]" 1
10 1 5 GLY HA2 1 6 TYR H 4.500 . 4.500 2.888 2.465 3.161 . 0 0 "[ . 1 . 2]" 1
11 1 5 GLY HA3 1 6 TYR H 5.500 . 5.500 2.965 2.245 3.600 . 0 0 "[ . 1 . 2]" 1
12 1 5 GLY HA3 1 7 ARG HH12 5.500 . 5.500 4.851 3.688 5.657 0.157 6 0 "[ . 1 . 2]" 1
13 1 5 GLY HA3 1 8 MET H 5.500 . 5.500 4.235 3.352 5.320 . 0 0 "[ . 1 . 2]" 1
14 1 6 TYR HA 1 7 ARG H 4.500 . 4.500 3.311 2.181 3.649 . 0 0 "[ . 1 . 2]" 1
15 1 7 ARG H 1 7 ARG QD 5.500 . 6.500 2.565 1.787 4.157 . 0 0 "[ . 1 . 2]" 1
16 1 7 ARG QD 1 8 MET H 5.500 . 6.500 3.166 2.114 5.466 . 0 0 "[ . 1 . 2]" 1
17 1 7 ARG HH12 1 8 MET ME 5.500 . 6.500 4.644 2.921 6.497 . 0 0 "[ . 1 . 2]" 1
18 1 8 MET HA 1 8 MET ME 5.500 . 6.500 4.259 2.917 5.451 . 0 0 "[ . 1 . 2]" 1
19 1 8 MET HA 1 9 CYS H 4.500 . 4.500 2.476 2.225 3.544 . 0 0 "[ . 1 . 2]" 1
20 1 8 MET QB 1 9 CYS H 4.500 . 5.500 3.030 2.041 3.947 . 0 0 "[ . 1 . 2]" 1
21 1 8 MET QG 1 12 CYS HA 4.500 . 5.500 3.950 2.297 5.460 . 0 0 "[ . 1 . 2]" 1
22 1 9 CYS HA 1 10 VAL H 5.500 . 5.500 2.938 2.154 3.698 . 0 0 "[ . 1 . 2]" 1
23 1 10 VAL HA 1 11 PRO HD3 4.500 . 4.500 4.518 4.310 4.716 0.216 17 0 "[ . 1 . 2]" 1
24 1 10 VAL MG2 1 12 CYS HA 5.500 . 7.500 5.958 4.536 6.860 . 0 0 "[ . 1 . 2]" 1
stop_
save_
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