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 |
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647216 |
6kn3   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6kn3
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 17
_Distance_constraint_stats_list.Viol_count 63
_Distance_constraint_stats_list.Viol_total 237.656
_Distance_constraint_stats_list.Viol_max 0.423
_Distance_constraint_stats_list.Viol_rms 0.0726
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0264
_Distance_constraint_stats_list.Viol_average_violations_only 0.1640
_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 PHE 2.004 0.187 21 0 "[ . 1 . 2 ]"
1 3 ARG 6.579 0.249 4 0 "[ . 1 . 2 ]"
1 4 SER 4.322 0.249 2 0 "[ . 1 . 2 ]"
1 5 PRO 3.661 0.423 17 0 "[ . 1 . 2 ]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2 ]"
1 9 PHE 0.093 0.037 2 0 "[ . 1 . 2 ]"
1 10 CYS 3.754 0.423 17 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 PHE H 1 2 PHE QD . . 5.000 2.806 2.451 3.366 . 0 0 "[ . 1 . 2 ]" 1
2 1 2 PHE H 1 3 ARG HD2 . . 5.000 4.798 3.465 5.187 0.187 21 0 "[ . 1 . 2 ]" 1
3 1 2 PHE H 1 3 ARG HD3 . . 5.000 4.503 3.422 5.130 0.130 11 0 "[ . 1 . 2 ]" 1
4 1 2 PHE H 1 7 PRO QG . . 7.000 5.098 4.593 5.437 . 0 0 "[ . 1 . 2 ]" 1
5 1 2 PHE QR 1 7 PRO HD2 . . 5.000 3.927 2.789 4.477 . 0 0 "[ . 1 . 2 ]" 1
6 1 3 ARG H 1 3 ARG HD3 . . 5.000 3.487 3.093 5.249 0.249 4 0 "[ . 1 . 2 ]" 1
7 1 3 ARG H 1 4 SER H . . 4.200 4.388 4.330 4.449 0.249 2 0 "[ . 1 . 2 ]" 1
8 1 3 ARG HA 1 3 ARG HD2 . . 5.000 4.345 2.594 5.004 0.004 21 0 "[ . 1 . 2 ]" 1
9 1 3 ARG HA 1 4 SER H . . 3.500 2.641 2.563 2.672 . 0 0 "[ . 1 . 2 ]" 1
10 1 3 ARG HB2 1 3 ARG HE . . 5.000 4.281 2.554 4.812 . 0 0 "[ . 1 . 2 ]" 1
11 1 3 ARG HB2 1 4 SER H . . 5.000 2.843 2.232 4.329 . 0 0 "[ . 1 . 2 ]" 1
12 1 3 ARG QG 1 4 SER H . . 5.000 3.450 2.693 3.968 . 0 0 "[ . 1 . 2 ]" 1
13 1 5 PRO HB2 1 6 CYS H . . 5.000 3.834 3.656 4.065 . 0 0 "[ . 1 . 2 ]" 1
14 1 5 PRO HB2 1 10 CYS HB2 . . 5.000 5.027 4.478 5.423 0.423 17 0 "[ . 1 . 2 ]" 1
15 1 5 PRO HG2 1 6 CYS H . . 5.000 3.226 2.974 3.826 . 0 0 "[ . 1 . 2 ]" 1
16 1 5 PRO HG2 1 10 CYS HB2 . . 5.500 4.984 4.360 5.911 0.411 10 0 "[ . 1 . 2 ]" 1
17 1 9 PHE HA 1 10 CYS H . . 2.800 2.475 2.210 2.837 0.037 2 0 "[ . 1 . 2 ]" 1
stop_
save_
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