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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646782 |
6y06   |
34488 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6y06
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 22
_Distance_constraint_stats_list.Viol_count 10
_Distance_constraint_stats_list.Viol_total 6.958
_Distance_constraint_stats_list.Viol_max 0.162
_Distance_constraint_stats_list.Viol_rms 0.0128
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0016
_Distance_constraint_stats_list.Viol_average_violations_only 0.0497
_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 36 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 39 GLN 0.000 0.000 . 0 "[ . 1 ]"
1 43 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 50 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 51 SER 0.000 0.000 . 0 "[ . 1 ]"
1 54 ARG 0.000 0.000 . 0 "[ . 1 ]"
1 62 PHE 0.000 0.000 . 0 "[ . 1 ]"
1 66 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 69 PHE 0.497 0.162 14 0 "[ . 1 ]"
1 73 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 74 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 77 ALA 0.000 0.000 . 0 "[ . 1 ]"
1 94 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 95 TYR 0.000 0.000 . 0 "[ . 1 ]"
1 105 LEU 0.000 0.000 . 0 "[ . 1 ]"
1 112 VAL 0.000 0.000 . 0 "[ . 1 ]"
1 122 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 129 ILE 0.000 0.000 . 0 "[ . 1 ]"
1 133 LEU 0.162 0.162 14 0 "[ . 1 ]"
1 134 ILE 0.335 0.123 9 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 36 LEU MD1 1 73 VAL HA 0.000 . 4.000 3.235 2.690 3.373 . 0 0 "[ . 1 ]" 1
2 1 36 LEU MD2 1 69 PHE HD2 0.000 . 4.800 3.589 2.599 4.015 . 0 0 "[ . 1 ]" 1
3 1 36 LEU MD2 1 73 VAL HA 0.000 . 4.800 3.697 3.255 3.998 . 0 0 "[ . 1 ]" 1
4 1 39 GLN QB 1 69 PHE HD2 0.000 . 4.800 2.844 1.837 3.777 . 0 0 "[ . 1 ]" 1
5 1 39 GLN QG 1 69 PHE HD2 0.000 . 4.300 3.122 1.931 3.873 . 0 0 "[ . 1 ]" 1
6 1 43 ILE MD 1 69 PHE HD2 0.000 . 4.300 3.409 2.564 3.680 . 0 0 "[ . 1 ]" 1
7 1 43 ILE MG 1 62 PHE HZ 0.000 . 3.500 2.949 2.885 3.019 . 0 0 "[ . 1 ]" 1
8 1 43 ILE MG 1 66 VAL MG2 0.000 . 4.300 2.868 2.474 3.011 . 0 0 "[ . 1 ]" 1
9 1 50 LEU MD1 1 112 VAL MG2 0.000 . 4.800 3.324 3.174 3.348 . 0 0 "[ . 1 ]" 1
10 1 51 SER HA 1 122 ILE MG 0.000 . 4.000 2.877 2.179 3.355 . 0 0 "[ . 1 ]" 1
11 1 54 ARG HA 1 122 ILE MD 0.000 . 4.800 3.955 3.355 4.050 . 0 0 "[ . 1 ]" 1
12 1 62 PHE HE2 1 129 ILE MG 0.000 . 4.000 3.309 2.886 3.379 . 0 0 "[ . 1 ]" 1
13 1 62 PHE HZ 1 105 LEU MD2 0.000 . 3.500 2.945 2.914 3.017 . 0 0 "[ . 1 ]" 1
14 1 62 PHE HZ 1 129 ILE MG 0.000 . 4.300 2.744 2.069 3.302 . 0 0 "[ . 1 ]" 1
15 1 69 PHE HD1 1 133 LEU MD1 0.000 . 4.800 3.294 1.866 4.013 . 0 0 "[ . 1 ]" 1
16 1 69 PHE HD1 1 133 LEU MD2 0.000 . 3.500 2.440 2.108 2.926 . 0 0 "[ . 1 ]" 1
17 1 69 PHE HE1 1 133 LEU HB2 0.000 . 4.500 3.951 1.922 4.662 0.162 14 0 "[ . 1 ]" 1
18 1 69 PHE HE1 1 133 LEU MD2 0.000 . 4.000 2.346 1.839 2.811 . 0 0 "[ . 1 ]" 1
19 1 69 PHE HZ 1 134 ILE HA 0.000 . 4.500 4.455 4.000 4.623 0.123 9 0 "[ . 1 ]" 1
20 1 74 VAL MG1 1 95 TYR HD1 0.000 . 4.800 3.881 3.275 4.017 . 0 0 "[ . 1 ]" 1
21 1 74 VAL MG1 1 95 TYR HE1 0.000 . 4.000 3.096 2.687 3.347 . 0 0 "[ . 1 ]" 1
22 1 77 ALA HA 1 94 ILE MD 0.000 . 4.800 4.020 3.951 4.082 . 0 0 "[ . 1 ]" 1
stop_
save_
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