Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
490664 | 2kq0 RC | 16575 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2kq0
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 16
_Distance_constraint_stats_list.Viol_count 59
_Distance_constraint_stats_list.Viol_total 12.213
_Distance_constraint_stats_list.Viol_max 0.025
_Distance_constraint_stats_list.Viol_rms 0.0049
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0019
_Distance_constraint_stats_list.Viol_average_violations_only 0.0104
_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 18 GLU 0.290 0.025 1 0 "[ . 1 . 2]"
1 20 ARG 0.038 0.008 7 0 "[ . 1 . 2]"
1 28 PHE 0.038 0.008 7 0 "[ . 1 . 2]"
1 29 PHE 0.175 0.017 20 0 "[ . 1 . 2]"
1 30 ILE 0.290 0.025 1 0 "[ . 1 . 2]"
1 31 ASP 0.108 0.025 9 0 "[ . 1 . 2]"
1 36 THR 0.108 0.025 9 0 "[ . 1 . 2]"
1 38 THR 0.175 0.017 20 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 18 GLU H 1 30 ILE O 1.800 . 2.500 1.852 1.818 1.906 . 0 0 "[ . 1 . 2]" 1
2 1 18 GLU N 1 30 ILE O 2.800 2.800 3.500 2.786 2.775 2.810 0.025 1 0 "[ . 1 . 2]" 1
3 1 18 GLU O 1 30 ILE H 1.800 . 2.500 2.066 1.896 2.194 . 0 0 "[ . 1 . 2]" 1
4 1 18 GLU O 1 30 ILE N 2.800 2.800 3.500 2.949 2.823 3.102 . 0 0 "[ . 1 . 2]" 1
5 1 20 ARG H 1 28 PHE O 1.800 . 2.500 2.293 2.072 2.506 0.006 16 0 "[ . 1 . 2]" 1
6 1 20 ARG N 1 28 PHE O 2.800 2.800 3.500 3.223 3.000 3.373 . 0 0 "[ . 1 . 2]" 1
7 1 20 ARG O 1 28 PHE H 1.800 . 2.500 2.073 1.873 2.371 . 0 0 "[ . 1 . 2]" 1
8 1 20 ARG O 1 28 PHE N 2.800 2.800 3.500 2.917 2.792 3.231 0.008 7 0 "[ . 1 . 2]" 1
9 1 29 PHE H 1 38 THR O 1.800 . 2.500 1.864 1.812 1.973 . 0 0 "[ . 1 . 2]" 1
10 1 29 PHE N 1 38 THR O 2.800 2.800 3.500 2.806 2.783 2.898 0.017 20 0 "[ . 1 . 2]" 1
11 1 29 PHE O 1 38 THR H 1.800 . 2.500 1.963 1.847 2.139 . 0 0 "[ . 1 . 2]" 1
12 1 29 PHE O 1 38 THR N 2.800 2.800 3.500 2.903 2.796 3.054 0.004 1 0 "[ . 1 . 2]" 1
13 1 31 ASP H 1 36 THR O 1.800 . 2.500 1.947 1.809 2.239 . 0 0 "[ . 1 . 2]" 1
14 1 31 ASP N 1 36 THR O 2.800 2.800 3.500 2.893 2.783 3.206 0.017 16 0 "[ . 1 . 2]" 1
15 1 31 ASP O 1 36 THR H 1.800 . 2.500 2.447 2.229 2.525 0.025 9 0 "[ . 1 . 2]" 1
16 1 31 ASP O 1 36 THR N 2.800 2.800 3.500 3.367 3.194 3.463 . 0 0 "[ . 1 . 2]" 1
stop_
save_