NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
455074 |
6gat   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6gat
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 14
_Distance_constraint_stats_list.Viol_count 2
_Distance_constraint_stats_list.Viol_total 0.620
_Distance_constraint_stats_list.Viol_max 0.537
_Distance_constraint_stats_list.Viol_rms 0.1463
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0443
_Distance_constraint_stats_list.Viol_average_violations_only 0.3098
_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
2 1 DG 0.000 0.000 . 0 "[ ]"
2 2 DT 0.000 0.000 . 0 "[ ]"
2 3 DC 0.537 0.537 1 1 [+]
2 4 DT 0.537 0.537 1 1 [+]
2 5 DC 0.083 0.083 1 0 "[ ]"
2 6 DT 0.083 0.083 1 0 "[ ]"
2 7 DA 0.000 0.000 . 0 "[ ]"
2 10 DA 0.000 0.000 . 0 "[ ]"
2 12 DT 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 2 4 DT H3' 2 4 DT H6 4.000 2.500 5.000 3.118 3.118 3.118 . 0 0 "[ ]" 1
2 2 4 DT H2' 2 4 DT H6 2.500 . 2.510 2.460 2.460 2.460 . 0 0 "[ ]" 1
3 2 4 DT H1' 2 4 DT H6 3.000 2.300 4.000 3.753 3.753 3.753 . 0 0 "[ ]" 1
4 2 6 DT H1' 2 6 DT H4' 3.000 2.300 3.500 3.208 3.208 3.208 . 0 0 "[ ]" 1
5 2 7 DA H1' 2 7 DA H4' 3.000 2.300 3.500 3.469 3.469 3.469 . 0 0 "[ ]" 1
6 2 10 DA H3' 2 10 DA H8 4.000 2.500 5.000 3.373 3.373 3.373 . 0 0 "[ ]" 1
7 2 10 DA H1' 2 10 DA H8 3.000 2.300 4.000 3.911 3.911 3.911 . 0 0 "[ ]" 1
8 2 12 DT H1' 2 12 DT H4' 3.000 2.300 3.500 3.305 3.305 3.305 . 0 0 "[ ]" 1
9 2 1 DG H2'' 2 2 DT H5'' 4.000 3.300 5.000 3.792 3.792 3.792 . 0 0 "[ ]" 1
10 2 3 DC H1' 2 4 DT H6 3.500 2.800 4.000 4.537 4.537 4.537 0.537 1 1 [+] 1
11 2 3 DC H2'' 2 4 DT H6 3.000 2.300 3.500 2.600 2.600 2.600 . 0 0 "[ ]" 1
12 2 3 DC H2' 2 4 DT H6 3.000 2.300 3.500 2.838 2.838 2.838 . 0 0 "[ ]" 1
13 2 5 DC H1' 2 6 DT H5'' 4.000 2.500 5.000 5.083 5.083 5.083 0.083 1 0 "[ ]" 1
14 2 6 DT H2'' 2 7 DA H2' 4.000 2.500 6.000 4.692 4.692 4.692 . 0 0 "[ ]" 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 1
_Distance_constraint_stats_list.Viol_count 1
_Distance_constraint_stats_list.Viol_total 24.647
_Distance_constraint_stats_list.Viol_max 24.647
_Distance_constraint_stats_list.Viol_rms .
_Distance_constraint_stats_list.Viol_average_all_restraints 24.6473
_Distance_constraint_stats_list.Viol_average_violations_only 24.6473
_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
2 13 DG 24.647 24.647 1 1 [+]
3 1 MET 24.647 24.647 1 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 2 13 DG N3 3 1 MET H1 1.950 . 2.150 26.797 26.797 26.797 24.647 1 1 [+] 2
stop_
save_
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