Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
465657 | 2kvq RC | 16788 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kvq
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 45
_Distance_constraint_stats_list.Viol_total 18.402
_Distance_constraint_stats_list.Viol_max 0.081
_Distance_constraint_stats_list.Viol_rms 0.0108
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0033
_Distance_constraint_stats_list.Viol_average_violations_only 0.0227
_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 11 ILE 0.000 0.000 . 0 "[ . 1 . ]"
1 13 ILE 0.172 0.034 15 0 "[ . 1 . ]"
1 30 ILE 0.022 0.015 3 0 "[ . 1 . ]"
1 68 VAL 0.000 0.000 . 0 "[ . 1 . ]"
1 72 MET 0.125 0.064 6 0 "[ . 1 . ]"
1 82 VAL 0.273 0.081 15 0 "[ . 1 . ]"
1 83 GLN 0.000 0.000 . 0 "[ . 1 . ]"
1 84 ILE 0.087 0.039 15 0 "[ . 1 . ]"
1 85 SER 0.344 0.076 15 0 "[ . 1 . ]"
2 22 PRO 0.000 0.000 . 0 "[ . 1 . ]"
2 23 PHE 0.194 0.034 15 0 "[ . 1 . ]"
2 26 PHE 0.194 0.034 15 0 "[ . 1 . ]"
2 46 ILE 0.211 0.064 6 0 "[ . 1 . ]"
2 47 PHE 0.194 0.034 15 0 "[ . 1 . ]"
2 49 ARG 0.273 0.081 15 0 "[ . 1 . ]"
2 51 THR 0.000 0.000 . 0 "[ . 1 . ]"
2 54 GLU 0.344 0.076 15 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 11 ILE MD 2 23 PHE QR 0.000 . 5.000 4.424 3.259 4.914 . 0 0 "[ . 1 . ]" 1
2 1 13 ILE MD 2 23 PHE QR 0.000 . 5.000 4.949 4.381 5.034 0.034 15 0 "[ . 1 . ]" 1
3 1 30 ILE MD 2 23 PHE QR 0.000 . 5.000 4.785 4.425 5.015 0.015 3 0 "[ . 1 . ]" 1
4 1 68 VAL HB 2 22 PRO HA 0.000 . 5.000 3.805 3.202 4.960 . 0 0 "[ . 1 . ]" 1
5 1 68 VAL QG 2 22 PRO HA 0.000 . 5.000 3.560 2.513 4.625 . 0 0 "[ . 1 . ]" 1
6 1 72 MET HA 2 46 ILE MD 0.000 . 5.000 3.257 2.677 4.081 . 0 0 "[ . 1 . ]" 1
7 1 72 MET HA 2 46 ILE QG 0.000 . 5.000 4.795 4.318 5.064 0.064 6 0 "[ . 1 . ]" 1
8 1 72 MET ME 2 26 PHE QR 0.000 . 4.000 2.158 1.698 2.830 . 0 0 "[ . 1 . ]" 1
9 1 72 MET ME 2 46 ILE MD 0.000 . 4.000 2.823 1.812 3.973 . 0 0 "[ . 1 . ]" 1
10 1 82 VAL HA 2 49 ARG QD 0.000 . 5.000 4.991 4.827 5.081 0.081 15 0 "[ . 1 . ]" 1
11 1 82 VAL QG 2 49 ARG QD 0.000 . 4.000 3.241 2.079 4.001 0.001 12 0 "[ . 1 . ]" 1
12 1 83 GLN HA 2 51 THR MG 0.000 . 5.000 3.493 2.525 4.985 . 0 0 "[ . 1 . ]" 1
13 1 84 ILE MD 2 23 PHE QR 0.000 . 5.000 1.888 1.634 3.226 . 0 0 "[ . 1 . ]" 1
14 1 84 ILE MD 2 46 ILE MD 0.000 . 4.000 3.217 2.807 3.790 . 0 0 "[ . 1 . ]" 1
15 1 84 ILE MD 2 46 ILE QG 0.000 . 5.000 4.921 4.477 5.039 0.039 15 0 "[ . 1 . ]" 1
16 1 85 SER HA 2 54 GLU QB 0.000 . 5.000 4.992 4.656 5.076 0.076 15 0 "[ . 1 . ]" 1
17 1 85 SER QB 2 54 GLU QB 0.000 . 5.000 3.625 2.956 4.498 . 0 0 "[ . 1 . ]" 1
stop_
save_