Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
366456 | 2ke1 RC | 16510 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2ke1
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 8
_Distance_constraint_stats_list.Viol_count 8
_Distance_constraint_stats_list.Viol_total 0.399
_Distance_constraint_stats_list.Viol_max 0.056
_Distance_constraint_stats_list.Viol_rms 0.0178
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0125
_Distance_constraint_stats_list.Viol_average_violations_only 0.0250
_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 CYS 0.059 0.046 1 0 "[ ]"
1 14 CYS 0.047 0.026 1 0 "[ ]"
1 23 CYS 0.000 0.000 . 0 "[ ]"
1 26 CYS 0.015 0.015 1 0 "[ ]"
1 31 HIS 0.007 0.007 1 0 "[ ]"
1 34 CYS 0.073 0.056 1 0 "[ ]"
1 49 CYS 0.000 0.000 . 0 "[ ]"
1 52 CYS 0.000 0.000 . 0 "[ ]"
3 1 ZN 0.185 0.056 1 0 "[ ]"
4 1 ZN 0.015 0.015 1 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 1 11 CYS SG 3 1 ZN ZN 2.000 . 2.500 2.529 2.512 2.546 0.046 1 0 "[ ]" 1
2 1 14 CYS SG 3 1 ZN ZN 2.000 . 2.500 2.523 2.520 2.526 0.026 1 0 "[ ]" 1
3 1 34 CYS SG 3 1 ZN ZN 2.000 . 2.500 2.537 2.517 2.556 0.056 1 0 "[ ]" 1
4 1 31 HIS ND1 3 1 ZN ZN 2.000 . 2.500 2.496 2.485 2.507 0.007 1 0 "[ ]" 1
5 1 23 CYS SG 4 1 ZN ZN 2.000 . 2.500 2.424 2.350 2.499 . 0 0 "[ ]" 1
6 1 26 CYS SG 4 1 ZN ZN 2.000 . 2.500 2.469 2.424 2.515 0.015 1 0 "[ ]" 1
7 1 49 CYS SG 4 1 ZN ZN 2.000 . 2.500 2.458 2.441 2.476 . 0 0 "[ ]" 1
8 1 52 CYS SG 4 1 ZN ZN 2.000 . 2.500 2.428 2.408 2.448 . 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 8
_Distance_constraint_stats_list.Viol_count 5
_Distance_constraint_stats_list.Viol_total 0.427
_Distance_constraint_stats_list.Viol_max 0.091
_Distance_constraint_stats_list.Viol_rms 0.0260
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0133
_Distance_constraint_stats_list.Viol_average_violations_only 0.0427
_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 21 ILE 0.142 0.091 1 0 "[ ]"
1 23 CYS 0.000 0.000 . 0 "[ ]"
1 28 ARG 0.000 0.000 . 0 "[ ]"
1 30 PHE 0.142 0.091 1 0 "[ ]"
1 31 HIS 0.071 0.036 1 0 "[ ]"
1 35 LEU 0.071 0.036 1 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 1 21 ILE N 1 30 PHE O 2.800 2.800 3.300 2.733 2.709 2.757 0.091 1 0 "[ ]" 2
2 1 21 ILE H 1 30 PHE O 1.800 . 2.300 1.833 1.824 1.843 . 0 0 "[ ]" 2
3 1 21 ILE O 1 30 PHE N 2.800 2.800 3.300 2.844 2.792 2.897 0.008 2 0 "[ ]" 2
4 1 21 ILE O 1 30 PHE H 1.800 . 2.300 1.966 1.933 1.999 . 0 0 "[ ]" 2
5 1 23 CYS N 1 28 ARG O 2.800 2.800 3.300 3.068 3.039 3.096 . 0 0 "[ ]" 2
6 1 23 CYS H 1 28 ARG O 1.800 . 2.300 2.118 2.091 2.145 . 0 0 "[ ]" 2
7 1 31 HIS O 1 35 LEU N 2.800 2.800 3.300 3.130 3.097 3.163 . 0 0 "[ ]" 2
8 1 31 HIS O 1 35 LEU H 1.800 . 2.300 2.336 2.336 2.336 0.036 1 0 "[ ]" 2
stop_
save_