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 |
|
|
629932 |
5v11   |
30260 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_5v11
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 6
_Distance_constraint_stats_list.Viol_count 120
_Distance_constraint_stats_list.Viol_total 169.476
_Distance_constraint_stats_list.Viol_max 0.101
_Distance_constraint_stats_list.Viol_rms 0.0315
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0706
_Distance_constraint_stats_list.Viol_average_violations_only 0.0706
_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 3 CYS 3.927 0.100 5 0 "[ . 1 . 2]"
1 7 CYS 4.547 0.101 9 0 "[ . 1 . 2]"
1 16 CYS 4.547 0.101 9 0 "[ . 1 . 2]"
1 20 CYS 3.927 0.100 5 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 3 CYS SG 1 20 CYS SG . . 1.980 1.992 1.981 2.003 0.023 18 0 "[ . 1 . 2]" 1
2 1 3 CYS SG 1 20 CYS CB . . 3.000 3.092 3.075 3.100 0.100 7 0 "[ . 1 . 2]" 1
3 1 3 CYS CB 1 20 CYS SG . . 3.000 3.093 3.081 3.100 0.100 5 0 "[ . 1 . 2]" 1
4 1 7 CYS SG 1 16 CYS SG . . 1.980 2.038 2.000 2.081 0.101 9 0 "[ . 1 . 2]" 1
5 1 7 CYS SG 1 16 CYS CB . . 3.000 3.093 3.070 3.101 0.101 11 0 "[ . 1 . 2]" 1
6 1 7 CYS CB 1 16 CYS SG . . 3.000 3.076 3.039 3.097 0.097 18 0 "[ . 1 . 2]" 1
stop_
save_
save_distance_constraint_statistics_2
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 2
_Distance_constraint_stats_list.Constraint_count 10
_Distance_constraint_stats_list.Viol_count 200
_Distance_constraint_stats_list.Viol_total 1531.963
_Distance_constraint_stats_list.Viol_max 0.848
_Distance_constraint_stats_list.Viol_rms 0.2356
_Distance_constraint_stats_list.Viol_average_all_restraints 0.3830
_Distance_constraint_stats_list.Viol_average_violations_only 0.3830
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details .
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 4 TRP 21.254 0.377 13 0 "[ . 1 . 2]"
1 6 VAL 50.230 0.848 2 20 [*+*-****************]
1 8 ALA 5.114 0.182 18 0 "[ . 1 . 2]"
1 15 VAL 5.114 0.182 18 0 "[ . 1 . 2]"
1 17 TYR 50.230 0.848 2 20 [*+*-****************]
1 19 ARG 21.254 0.377 13 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 4 TRP H 1 19 ARG O . . 1.700 2.073 2.069 2.077 0.377 13 0 "[ . 1 . 2]" 2
2 1 4 TRP N 1 19 ARG O . . 2.700 2.990 2.986 2.995 0.295 13 0 "[ . 1 . 2]" 2
3 1 4 TRP O 1 19 ARG H . . 1.700 1.922 1.914 1.930 0.230 13 0 "[ . 1 . 2]" 2
4 1 4 TRP O 1 19 ARG N . . 2.700 2.877 2.870 2.885 0.185 13 0 "[ . 1 . 2]" 2
5 1 6 VAL O 1 17 TYR H . . 1.700 2.533 2.525 2.548 0.848 2 20 [*+*************-****] 2
6 1 6 VAL O 1 17 TYR N . . 2.700 3.429 3.421 3.445 0.745 2 20 [*+*************-****] 2
7 1 6 VAL H 1 17 TYR O . . 1.700 2.207 2.200 2.212 0.512 16 20 [***-***********+****] 2
8 1 6 VAL N 1 17 TYR O . . 2.700 3.141 3.134 3.149 0.449 16 0 "[ . 1 . 2]" 2
9 1 8 ALA O 1 15 VAL H . . 1.700 1.856 1.826 1.882 0.182 18 0 "[ . 1 . 2]" 2
10 1 8 ALA O 1 15 VAL N . . 2.700 2.800 2.781 2.820 0.120 18 0 "[ . 1 . 2]" 2
stop_
save_
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