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 |
|
|
647243 |
6kmy   |
cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_6kmy
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 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 3 ARG 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 4 SER 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 5 ALA 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 6 CYS 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 7 PRO 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 8 PRO 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 9 PHE 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 10 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 PHE H 1 2 PHE QD . . 5.000 2.876 2.322 3.490 . 0 0 "[ . 1 . 2 . ]" 1
2 1 2 PHE HA 1 2 PHE QE . . 6.000 4.542 4.455 4.617 . 0 0 "[ . 1 . 2 . ]" 1
3 1 2 PHE HA 1 3 ARG H . . 2.500 2.190 2.036 2.265 . 0 0 "[ . 1 . 2 . ]" 1
4 1 2 PHE QD 1 3 ARG H . . 6.000 3.754 3.484 4.264 . 0 0 "[ . 1 . 2 . ]" 1
5 1 3 ARG HA 1 4 SER H . . 2.800 2.220 2.079 2.325 . 0 0 "[ . 1 . 2 . ]" 1
6 1 3 ARG QG 1 4 SER H . . 5.000 3.877 3.615 4.055 . 0 0 "[ . 1 . 2 . ]" 1
7 1 4 SER H 1 5 ALA H . . 4.200 3.694 3.295 3.841 . 0 0 "[ . 1 . 2 . ]" 1
8 1 4 SER HA 1 5 ALA H . . 2.800 2.232 2.098 2.299 . 0 0 "[ . 1 . 2 . ]" 1
9 1 5 ALA H 1 6 CYS H . . 4.200 3.629 3.433 3.911 . 0 0 "[ . 1 . 2 . ]" 1
10 1 5 ALA HA 1 6 CYS H . . 3.500 2.291 2.124 2.342 . 0 0 "[ . 1 . 2 . ]" 1
11 1 7 PRO HA 1 8 PRO HA . . 5.000 1.839 1.803 1.923 . 0 0 "[ . 1 . 2 . ]" 1
12 1 9 PHE H 1 9 PHE QD . . 5.000 3.669 3.552 3.765 . 0 0 "[ . 1 . 2 . ]" 1
13 1 9 PHE H 1 10 CYS H . . 5.000 3.811 3.575 3.919 . 0 0 "[ . 1 . 2 . ]" 1
14 1 9 PHE HA 1 10 CYS H . . 4.500 2.229 2.164 2.342 . 0 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 4
_Distance_constraint_stats_list.Viol_count 0
_Distance_constraint_stats_list.Viol_total 0.000
_Distance_constraint_stats_list.Viol_max 0.000
_Distance_constraint_stats_list.Viol_rms 0.0000
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0000
_Distance_constraint_stats_list.Viol_average_violations_only 0.0000
_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 6 CYS 0.000 0.000 . 0 "[ . 1 . 2 . ]"
1 10 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 6 CYS SG 1 10 CYS SG . . 2.050 2.022 2.015 2.027 . 0 0 "[ . 1 . 2 . ]" 2
2 1 6 CYS SG 1 10 CYS CB . . 3.050 3.010 3.002 3.020 . 0 0 "[ . 1 . 2 . ]" 2
3 1 6 CYS CB 1 10 CYS SG . . 3.150 2.984 2.970 3.000 . 0 0 "[ . 1 . 2 . ]" 2
4 1 6 CYS CB 1 10 CYS CB . . 4.200 3.643 3.525 3.761 . 0 0 "[ . 1 . 2 . ]" 2
stop_
save_
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