Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
412585 | 2bdo RC | 4426 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2bdo
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 24
_TA_constraint_stats_list.Viol_count 75
_TA_constraint_stats_list.Viol_total 5512.12
_TA_constraint_stats_list.Viol_max 11.54
_TA_constraint_stats_list.Viol_rms 1.30
_TA_constraint_stats_list.Viol_average_all_restraints 0.43
_TA_constraint_stats_list.Viol_average_violations_only 3.20
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * ID of the restraint list.
* 3 * Number of restraints in list.
* 4 * Number of violated restraints (each model violation is used).
* 5 * Sum of violations in degrees.
* 6 * Maximum violation of a restraint without averaging in any way.
* 7 * Rms of violations over all restraints.
* 8 * Average violation over all restraints.
* 9 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
Threshold for reporting violations (degrees) in the last columns of the next table.
* 10 * This tag.
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
* 2 * Torsion angle name where available.
* 3 * First atom's:
* 4 * Chain identifier (can be absent if none defined)
* 5 * Residue number
* 6 * Residue name
* 7 * Name of (pseudo-)atom
* 8 * Second thru fourth atom's identifiers occupy columns 7 thru 18.
* 19 * Lower bound (degrees)
* 20 * Upper bound (degrees)
* 21 * Average angle in ensemble of models
* 22 * Minimum angle in ensemble of models (counter clockwise from range)
* 23 * Maximum angle in ensemble of models (clockwise from range)
* 24 * Maximum violation (without any averaging)
* 25 * Model number with the maximum violation
* 26 * Number of models with a violation above cutoff
* 27 * List of models with a violation above cutoff. See description above.
* 28 * Administrative tag
* 29 * Administrative tag
;
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 6 ILE N 1 6 ILE CA 1 6 ILE CB 1 6 ILE CG1 -90.00 -30.00 -58.14 -66.70 -38.60 . . 0 "[ . 1 . 2 ]"
2 . 1 12 VAL N 1 12 VAL CA 1 12 VAL CB 1 12 VAL CG1 150.00 -150.00 172.57 169.53 168.66 2.82 14 0 "[ . 1 . 2 ]"
3 . 1 14 THR N 1 14 THR CA 1 14 THR CB 1 14 THR OG1 -110.00 -10.00 -37.53 -37.58 -41.58 . . 0 "[ . 1 . 2 ]"
4 . 1 16 TYR N 1 16 TYR CA 1 16 TYR CB 1 16 TYR CG -110.00 -10.00 -83.49 -103.43 -53.05 . . 0 "[ . 1 . 2 ]"
5 . 1 17 ARG N 1 17 ARG CA 1 17 ARG CB 1 17 ARG CG -90.00 -30.00 -53.41 -97.79 -26.46 7.79 21 3 "[ - * . 2+ ]"
6 . 1 27 ILE N 1 27 ILE CA 1 27 ILE CB 1 27 ILE CG1 -90.00 -30.00 -48.22 -41.76 -43.46 . . 0 "[ . 1 . 2 ]"
7 . 1 28 GLU N 1 28 GLU CA 1 28 GLU CB 1 28 GLU CG -110.00 -10.00 -83.28 -76.96 -103.86 3.72 10 0 "[ . 1 . 2 ]"
8 . 1 29 VAL N 1 29 VAL CA 1 29 VAL CB 1 29 VAL CG1 150.00 -150.00 -169.94 -163.45 -170.07 . . 0 "[ . 1 . 2 ]"
9 . 1 31 GLN N 1 31 GLN CA 1 31 GLN CB 1 31 GLN CG 150.00 -150.00 -177.82 162.08 -138.46 11.54 3 1 "[ + . 1 . 2 ]"
10 . 1 35 VAL N 1 35 VAL CA 1 35 VAL CB 1 35 VAL CG1 150.00 -150.00 179.53 -177.64 178.34 . . 0 "[ . 1 . 2 ]"
11 . 1 37 ASP N 1 37 ASP CA 1 37 ASP CB 1 37 ASP CG -110.00 -10.00 -112.86 -114.63 -111.57 4.63 7 0 "[ . 1 . 2 ]"
12 . 1 41 ILE N 1 41 ILE CA 1 41 ILE CB 1 41 ILE CG1 -90.00 -30.00 -71.87 -81.35 -66.71 . . 0 "[ . 1 . 2 ]"
13 . 1 42 VAL N 1 42 VAL CA 1 42 VAL CB 1 42 VAL CG1 150.00 -150.00 -168.03 -174.58 177.04 . . 0 "[ . 1 . 2 ]"
14 . 1 51 ILE N 1 51 ILE CA 1 51 ILE CB 1 51 ILE CG1 -90.00 -30.00 -48.04 -68.95 -40.40 . . 0 "[ . 1 . 2 ]"
15 . 1 54 ASP N 1 54 ASP CA 1 54 ASP CB 1 54 ASP CG 30.00 90.00 54.80 33.09 79.33 . . 0 "[ . 1 . 2 ]"
16 . 1 58 THR N 1 58 THR CA 1 58 THR CB 1 58 THR OG1 -90.00 -30.00 -56.20 -75.52 -26.82 3.18 13 0 "[ . 1 . 2 ]"
17 . 1 59 VAL N 1 59 VAL CA 1 59 VAL CB 1 59 VAL CG1 150.00 -150.00 176.26 166.91 -170.51 . . 0 "[ . 1 . 2 ]"
18 . 1 62 ILE N 1 62 ILE CA 1 62 ILE CB 1 62 ILE CG1 -90.00 -30.00 -69.03 -74.45 -60.49 . . 0 "[ . 1 . 2 ]"
19 . 1 64 VAL N 1 64 VAL CA 1 64 VAL CB 1 64 VAL CG1 150.00 -150.00 171.88 170.17 169.16 . . 0 "[ . 1 . 2 ]"
20 . 1 65 GLU N 1 65 GLU CA 1 65 GLU CB 1 65 GLU CG -90.00 -30.00 -66.53 -70.26 -80.59 2.91 3 0 "[ . 1 . 2 ]"
21 . 1 72 PHE N 1 72 PHE CA 1 72 PHE CB 1 72 PHE CG 150.00 -150.00 -177.66 -147.23 -177.26 8.28 12 6 "[ * * 1 + -.* 2 * ]"
22 . 1 76 LEU N 1 76 LEU CA 1 76 LEU CB 1 76 LEU CG -90.00 -30.00 -62.61 -54.56 -57.22 3.45 16 0 "[ . 1 . 2 ]"
23 . 1 77 VAL N 1 77 VAL CA 1 77 VAL CB 1 77 VAL CG1 150.00 -150.00 -164.67 170.54 -148.77 1.23 13 0 "[ . 1 . 2 ]"
24 . 1 79 ILE N 1 79 ILE CA 1 79 ILE CB 1 79 ILE CG1 -90.00 -30.00 -46.73 -67.78 -27.13 2.87 4 0 "[ . 1 . 2 ]"
stop_
save_
save_distance_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 28
_TA_constraint_stats_list.Viol_count 47
_TA_constraint_stats_list.Viol_total 3899.42
_TA_constraint_stats_list.Viol_max 16.63
_TA_constraint_stats_list.Viol_rms 1.41
_TA_constraint_stats_list.Viol_average_all_restraints 0.26
_TA_constraint_stats_list.Viol_average_violations_only 3.61
_TA_constraint_stats_list.Cutoff_violation_report 5.00
_TA_constraint_stats_list.Details .
loop_
_TA_constraint_stats.Restraint_ID
_TA_constraint_stats.Torsion_angle_name
_TA_constraint_stats.Entity_assembly_ID_1
_TA_constraint_stats.Comp_index_ID_1
_TA_constraint_stats.Comp_ID_1
_TA_constraint_stats.Atom_ID_1
_TA_constraint_stats.Entity_assembly_ID_2
_TA_constraint_stats.Comp_index_ID_2
_TA_constraint_stats.Comp_ID_2
_TA_constraint_stats.Atom_ID_2
_TA_constraint_stats.Entity_assembly_ID_3
_TA_constraint_stats.Comp_index_ID_3
_TA_constraint_stats.Comp_ID_3
_TA_constraint_stats.Atom_ID_3
_TA_constraint_stats.Entity_assembly_ID_4
_TA_constraint_stats.Comp_index_ID_4
_TA_constraint_stats.Comp_ID_4
_TA_constraint_stats.Atom_ID_4
_TA_constraint_stats.Angle_lower_bound_val
_TA_constraint_stats.Angle_upper_bound_val
_TA_constraint_stats.Angle_average
_TA_constraint_stats.Angle_minimum
_TA_constraint_stats.Angle_maximum
_TA_constraint_stats.Max_violation
_TA_constraint_stats.Max_violation_model_number
_TA_constraint_stats.Over_cutoff_violation_count
_TA_constraint_stats.Over_cutoff_violation_per_model
1 . 1 4 GLY C 1 5 HIS N 1 5 HIS CA 1 5 HIS C -171.00 -71.00 -158.41 179.91 -100.22 9.09 16 1 "[ . 1 .+ 2 ]"
2 . 1 5 HIS C 1 6 ILE N 1 6 ILE CA 1 6 ILE C -171.00 -71.00 -110.90 -104.59 -114.28 . . 0 "[ . 1 . 2 ]"
3 . 1 6 ILE C 1 7 VAL N 1 7 VAL CA 1 7 VAL C -171.00 -71.00 -88.00 -89.91 -93.46 0.83 19 0 "[ . 1 . 2 ]"
4 . 1 7 VAL C 1 8 ARG N 1 8 ARG CA 1 8 ARG C -171.00 -71.00 -89.62 -105.06 -70.69 0.31 14 0 "[ . 1 . 2 ]"
5 . 1 8 ARG C 1 9 SER N 1 9 SER CA 1 9 SER C -110.00 -10.00 -68.08 -51.59 -52.12 1.60 14 0 "[ . 1 . 2 ]"
6 . 1 13 GLY C 1 14 THR N 1 14 THR CA 1 14 THR C -171.00 -71.00 -143.22 -128.61 -139.13 . . 0 "[ . 1 . 2 ]"
7 . 1 17 ARG C 1 18 THR N 1 18 THR CA 1 18 THR C -171.00 -71.00 -147.58 -179.78 -116.44 8.78 14 2 "[ . - 1 +. 2 ]"
8 . 1 25 ALA C 1 26 PHE N 1 26 PHE CA 1 26 PHE C -110.00 -10.00 -56.77 -58.60 -68.38 . . 0 "[ . 1 . 2 ]"
9 . 1 26 PHE C 1 27 ILE N 1 27 ILE CA 1 27 ILE C -171.00 -71.00 -79.07 -136.57 -62.09 8.91 21 3 "[ . - 1 .* 2+ ]"
10 . 1 28 GLU C 1 29 VAL N 1 29 VAL CA 1 29 VAL C -110.00 -10.00 -60.80 -68.73 -45.46 . . 0 "[ . 1 . 2 ]"
11 . 1 32 LYS C 1 33 VAL N 1 33 VAL CA 1 33 VAL C -171.00 -71.00 -145.30 176.98 -107.58 12.02 19 3 "[ *. 1 . +2 - ]"
12 . 1 33 VAL C 1 34 ASN N 1 34 ASN CA 1 34 ASN C -171.00 -71.00 -122.80 -169.52 -81.57 . . 0 "[ . 1 . 2 ]"
13 . 1 37 ASP C 1 38 THR N 1 38 THR CA 1 38 THR C -110.00 -10.00 -62.73 -34.26 -48.82 . . 0 "[ . 1 . 2 ]"
14 . 1 38 THR C 1 39 LEU N 1 39 LEU CA 1 39 LEU C -171.00 -71.00 -133.83 -117.44 -124.16 . . 0 "[ . 1 . 2 ]"
15 . 1 40 CYS C 1 41 ILE N 1 41 ILE CA 1 41 ILE C -171.00 -71.00 -87.89 -87.87 -90.98 2.07 9 0 "[ . 1 . 2 ]"
16 . 1 46 LYS C 1 47 MET N 1 47 MET CA 1 47 MET C -171.00 -71.00 -104.47 -91.28 -95.46 . . 0 "[ . 1 . 2 ]"
17 . 1 50 GLN C 1 51 ILE N 1 51 ILE CA 1 51 ILE C -171.00 -71.00 -80.32 -95.56 -67.39 3.61 17 0 "[ . 1 . 2 ]"
18 . 1 51 ILE C 1 52 GLU N 1 52 GLU CA 1 52 GLU C -171.00 -71.00 -123.22 -128.18 -131.26 . . 0 "[ . 1 . 2 ]"
19 . 1 52 GLU C 1 53 ALA N 1 53 ALA CA 1 53 ALA C -110.00 -10.00 -39.11 -42.54 -47.22 . . 0 "[ . 1 . 2 ]"
20 . 1 53 ALA C 1 54 ASP N 1 54 ASP CA 1 54 ASP C -171.00 -71.00 -109.66 -95.03 -100.03 1.12 3 0 "[ . 1 . 2 ]"
21 . 1 57 GLY C 1 58 THR N 1 58 THR CA 1 58 THR C -171.00 -71.00 -118.07 -164.20 -73.44 . . 0 "[ . 1 . 2 ]"
22 . 1 59 VAL C 1 60 LYS N 1 60 LYS CA 1 60 LYS C -171.00 -71.00 -82.82 -87.32 -91.88 1.08 18 0 "[ . 1 . 2 ]"
23 . 1 61 ALA C 1 62 ILE N 1 62 ILE CA 1 62 ILE C -171.00 -71.00 -115.27 -130.17 -131.05 . . 0 "[ . 1 . 2 ]"
24 . 1 70 VAL C 1 71 GLU N 1 71 GLU CA 1 71 GLU C -171.00 -71.00 -134.52 172.37 -103.09 16.63 10 2 "[ . + -. 2 ]"
25 . 1 76 LEU C 1 77 VAL N 1 77 VAL CA 1 77 VAL C -171.00 -71.00 -154.20 -157.99 -158.78 . . 0 "[ . 1 . 2 ]"
26 . 1 77 VAL C 1 78 VAL N 1 78 VAL CA 1 78 VAL C -171.00 -71.00 -95.82 -95.33 -100.04 . . 0 "[ . 1 . 2 ]"
27 . 1 78 VAL C 1 79 ILE N 1 79 ILE CA 1 79 ILE C -171.00 -71.00 -92.76 -110.46 -72.82 . . 0 "[ . 1 . 2 ]"
28 . 1 79 ILE C 1 80 GLU N 1 80 GLU CA 1 80 GLU C -171.00 -71.00 -103.83 -170.09 -69.95 1.05 7 0 "[ . 1 . 2 ]"
stop_
save_