Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
412754 | 2btx RC | 4195 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2btx
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 18
_TA_constraint_stats_list.Viol_count 6
_TA_constraint_stats_list.Viol_total 9.52
_TA_constraint_stats_list.Viol_max 3.79
_TA_constraint_stats_list.Viol_rms 1.04
_TA_constraint_stats_list.Viol_average_all_restraints 0.53
_TA_constraint_stats_list.Viol_average_violations_only 1.59
_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 2 VAL C 1 3 CYS N 1 3 CYS CA 1 3 CYS C -140.00 -100.00 -136.54 -136.54 -136.54 . . 0 "[ ]"
2 . 1 4 HIS C 1 5 THR N 1 5 THR CA 1 5 THR C -140.00 -100.00 -119.44 -119.44 -119.44 . . 0 "[ ]"
3 . 1 5 THR C 1 6 THR N 1 6 THR CA 1 6 THR C -90.00 -40.00 -93.79 -93.79 -93.79 3.79 1 0 "[ ]"
4 . 1 6 THR C 1 7 ALA N 1 7 ALA CA 1 7 ALA C -90.00 -40.00 -92.24 -92.24 -92.24 2.24 1 0 "[ ]"
5 . 1 7 ALA C 1 8 THR N 1 8 THR CA 1 8 THR C -140.00 -100.00 -98.94 -98.94 -98.94 1.06 1 0 "[ ]"
6 . 1 8 THR C 1 9 SER N 1 9 SER CA 1 9 SER C -170.00 -70.00 -69.24 -69.24 -69.24 0.76 1 0 "[ ]"
7 . 1 11 ILE C 1 12 SER N 1 12 SER CA 1 12 SER C -170.00 -70.00 -157.65 -157.65 -157.65 . . 0 "[ ]"
8 . 1 12 SER C 1 13 ALA N 1 13 ALA CA 1 13 ALA C -170.00 -70.00 -90.97 -90.97 -90.97 . . 0 "[ ]"
9 . 1 13 ALA C 1 14 VAL N 1 14 VAL CA 1 14 VAL C -170.00 -70.00 -115.50 -115.50 -115.50 . . 0 "[ ]"
10 . 1 19 GLY C 1 20 GLU N 1 20 GLU CA 1 20 GLU C -170.00 -70.00 -69.60 -69.60 -69.60 0.40 1 0 "[ ]"
11 . 1 20 GLU C 1 21 ASN N 1 21 ASN CA 1 21 ASN C -170.00 -70.00 -76.75 -76.75 -76.75 . . 0 "[ ]"
12 . 1 21 ASN C 1 22 LEU N 1 22 LEU CA 1 22 LEU C -170.00 -70.00 -156.43 -156.43 -156.43 . . 0 "[ ]"
13 . 1 22 LEU C 1 23 CYS N 1 23 CYS CA 1 23 CYS C -140.00 -100.00 -106.83 -106.83 -106.83 . . 0 "[ ]"
14 . 1 23 CYS C 1 24 TYR N 1 24 TYR CA 1 24 TYR C -170.00 -70.00 -156.01 -156.01 -156.01 . . 0 "[ ]"
15 . 1 24 TYR C 1 25 ARG N 1 25 ARG CA 1 25 ARG C -170.00 -70.00 -135.96 -135.96 -135.96 . . 0 "[ ]"
16 . 1 25 ARG C 1 26 LYS N 1 26 LYS CA 1 26 LYS C -170.00 -70.00 -100.37 -100.37 -100.37 . . 0 "[ ]"
17 . 1 26 LYS C 1 27 MET N 1 27 MET CA 1 27 MET C -170.00 -70.00 -154.48 -154.48 -154.48 . . 0 "[ ]"
18 . 1 29 CYS C 1 30 ASP N 1 30 ASP CA 1 30 ASP C -170.00 -70.00 -68.74 -68.74 -68.74 1.26 1 0 "[ ]"
stop_
save_
save_distance_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 64
_TA_constraint_stats_list.Viol_count 10
_TA_constraint_stats_list.Viol_total 17.93
_TA_constraint_stats_list.Viol_max 5.44
_TA_constraint_stats_list.Viol_rms 0.98
_TA_constraint_stats_list.Viol_average_all_restraints 0.28
_TA_constraint_stats_list.Viol_average_violations_only 1.79
_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 31 ALA C 1 32 PHE N 1 32 PHE CA 1 32 PHE C -140.00 -100.00 -113.89 -113.89 -113.89 . . 0 "[ ]"
2 . 1 33 CYS C 1 34 SER N 1 34 SER CA 1 34 SER C -170.00 -70.00 -86.60 -86.60 -86.60 . . 0 "[ ]"
3 . 1 34 SER C 1 35 SER N 1 35 SER CA 1 35 SER C -170.00 -70.00 -76.47 -76.47 -76.47 . . 0 "[ ]"
4 . 1 35 SER C 1 36 ARG N 1 36 ARG CA 1 36 ARG C -170.00 -70.00 -81.44 -81.44 -81.44 . . 0 "[ ]"
5 . 1 37 GLY C 1 38 LYS N 1 38 LYS CA 1 38 LYS C -90.00 -40.00 -90.77 -90.77 -90.77 0.77 1 0 "[ ]"
6 . 1 38 LYS C 1 39 VAL N 1 39 VAL CA 1 39 VAL C -170.00 -70.00 -114.21 -114.21 -114.21 . . 0 "[ ]"
7 . 1 39 VAL C 1 40 VAL N 1 40 VAL CA 1 40 VAL C -170.00 -70.00 -152.02 -152.02 -152.02 . . 0 "[ ]"
8 . 1 40 VAL C 1 41 GLU N 1 41 GLU CA 1 41 GLU C -140.00 -100.00 -101.71 -101.71 -101.71 . . 0 "[ ]"
9 . 1 41 GLU C 1 42 LEU N 1 42 LEU CA 1 42 LEU C -170.00 -70.00 -76.54 -76.54 -76.54 . . 0 "[ ]"
10 . 1 43 GLY C 1 44 CYS N 1 44 CYS CA 1 44 CYS C -170.00 -70.00 -118.42 -118.42 -118.42 . . 0 "[ ]"
11 . 1 44 CYS C 1 45 ALA N 1 45 ALA CA 1 45 ALA C -170.00 -70.00 -171.39 -171.39 -171.39 1.39 1 0 "[ ]"
12 . 1 45 ALA C 1 46 ALA N 1 46 ALA CA 1 46 ALA C -90.00 -40.00 -61.93 -61.93 -61.93 . . 0 "[ ]"
13 . 1 46 ALA C 1 47 THR N 1 47 THR CA 1 47 THR C -170.00 -70.00 -159.05 -159.05 -159.05 . . 0 "[ ]"
14 . 1 47 THR C 1 48 CYS N 1 48 CYS CA 1 48 CYS C -90.00 -40.00 -43.09 -43.09 -43.09 . . 0 "[ ]"
15 . 1 50 SER C 1 51 LYS N 1 51 LYS CA 1 51 LYS C -170.00 -70.00 -125.03 -125.03 -125.03 . . 0 "[ ]"
16 . 1 51 LYS C 1 52 LYS N 1 52 LYS CA 1 52 LYS C -170.00 -70.00 -123.60 -123.60 -123.60 . . 0 "[ ]"
17 . 1 53 PRO C 1 54 TYR N 1 54 TYR CA 1 54 TYR C -140.00 -100.00 -112.04 -112.04 -112.04 . . 0 "[ ]"
18 . 1 54 TYR C 1 55 GLU N 1 55 GLU CA 1 55 GLU C -170.00 -70.00 -68.99 -68.99 -68.99 1.01 1 0 "[ ]"
19 . 1 55 GLU C 1 56 GLU N 1 56 GLU CA 1 56 GLU C -170.00 -70.00 -90.65 -90.65 -90.65 . . 0 "[ ]"
20 . 1 56 GLU C 1 57 VAL N 1 57 VAL CA 1 57 VAL C -170.00 -70.00 -104.41 -104.41 -104.41 . . 0 "[ ]"
21 . 1 57 VAL C 1 58 THR N 1 58 THR CA 1 58 THR C -140.00 -100.00 -141.56 -141.56 -141.56 1.56 1 0 "[ ]"
22 . 1 58 THR C 1 59 CYS N 1 59 CYS CA 1 59 CYS C -140.00 -100.00 -135.19 -135.19 -135.19 . . 0 "[ ]"
23 . 1 59 CYS C 1 60 CYS N 1 60 CYS CA 1 60 CYS C -170.00 -70.00 -170.66 -170.66 -170.66 0.66 1 0 "[ ]"
24 . 1 60 CYS C 1 61 SER N 1 61 SER CA 1 61 SER C -140.00 -100.00 -109.92 -109.92 -109.92 . . 0 "[ ]"
25 . 1 61 SER C 1 62 THR N 1 62 THR CA 1 62 THR C -170.00 -70.00 -75.61 -75.61 -75.61 . . 0 "[ ]"
26 . 1 64 LYS C 1 65 CYS N 1 65 CYS CA 1 65 CYS C -90.00 -40.00 -91.61 -91.61 -91.61 1.61 1 0 "[ ]"
27 . 1 65 CYS C 1 66 ASN N 1 66 ASN CA 1 66 ASN C -140.00 -100.00 -100.11 -100.11 -100.11 . . 0 "[ ]"
28 . 1 70 LYS C 1 71 GLN N 1 71 GLN CA 1 71 GLN C -170.00 -70.00 -64.89 -64.89 -64.89 5.11 1 1 [+]
29 . 2 2 ARG C 2 3 TYR N 2 3 TYR CA 2 3 TYR C -140.00 -100.00 -104.81 -104.81 -104.81 . . 0 "[ ]"
30 . 2 3 TYR C 2 4 TYR N 2 4 TYR CA 2 4 TYR C -170.00 -70.00 -64.56 -64.56 -64.56 5.44 1 1 [+]
31 . 2 4 TYR C 2 5 GLU N 2 5 GLU CA 2 5 GLU C -170.00 -70.00 -86.87 -86.87 -86.87 . . 0 "[ ]"
32 . 2 7 SER C 2 8 LEU N 2 8 LEU CA 2 8 LEU C -140.00 -100.00 -137.23 -137.23 -137.23 . . 0 "[ ]"
33 . 2 8 LEU C 2 9 LYS N 2 9 LYS CA 2 9 LYS C -170.00 -70.00 -70.57 -70.57 -70.57 . . 0 "[ ]"
34 . 2 10 SER C 2 11 TYR N 2 11 TYR CA 2 11 TYR C -170.00 -70.00 -97.83 -97.83 -97.83 . . 0 "[ ]"
35 . 1 1 ILE N 1 1 ILE CA 1 1 ILE CB 1 1 ILE CG1 0.00 120.00 52.55 52.55 52.55 . . 0 "[ ]"
36 . 1 2 VAL N 1 2 VAL CA 1 2 VAL CB 1 2 VAL CG1 120.00 -120.00 -166.09 -166.09 -166.09 . . 0 "[ ]"
37 . 1 4 HIS N 1 4 HIS CA 1 4 HIS CB 1 4 HIS CG -120.00 0.00 -51.79 -51.79 -51.79 . . 0 "[ ]"
38 . 1 8 THR N 1 8 THR CA 1 8 THR CB 1 8 THR OG1 0.00 120.00 35.15 35.15 35.15 . . 0 "[ ]"
39 . 1 11 ILE N 1 11 ILE CA 1 11 ILE CB 1 11 ILE CG1 -120.00 0.00 -120.18 -120.18 -120.18 0.18 1 0 "[ ]"
40 . 1 14 VAL N 1 14 VAL CA 1 14 VAL CB 1 14 VAL CG1 -120.00 0.00 -37.96 -37.96 -37.96 . . 0 "[ ]"
41 . 1 15 THR N 1 15 THR CA 1 15 THR CB 1 15 THR OG1 -120.00 0.00 -47.84 -47.84 -47.84 . . 0 "[ ]"
42 . 1 16 CYS N 1 16 CYS CA 1 16 CYS CB 1 16 CYS SG -120.00 0.00 -99.20 -99.20 -99.20 . . 0 "[ ]"
43 . 1 23 CYS N 1 23 CYS CA 1 23 CYS CB 1 23 CYS SG -120.00 0.00 -49.88 -49.88 -49.88 . . 0 "[ ]"
44 . 1 25 ARG N 1 25 ARG CA 1 25 ARG CB 1 25 ARG CG -120.00 0.00 -44.19 -44.19 -44.19 . . 0 "[ ]"
45 . 1 26 LYS N 1 26 LYS CA 1 26 LYS CB 1 26 LYS CG -120.00 0.00 -113.51 -113.51 -113.51 . . 0 "[ ]"
46 . 1 27 MET N 1 27 MET CA 1 27 MET CB 1 27 MET CG -120.00 0.00 -115.18 -115.18 -115.18 . . 0 "[ ]"
47 . 1 32 PHE N 1 32 PHE CA 1 32 PHE CB 1 32 PHE CG -120.00 0.00 -84.28 -84.28 -84.28 . . 0 "[ ]"
48 . 1 36 ARG N 1 36 ARG CA 1 36 ARG CB 1 36 ARG CG -120.00 0.00 -47.86 -47.86 -47.86 . . 0 "[ ]"
49 . 1 39 VAL N 1 39 VAL CA 1 39 VAL CB 1 39 VAL CG1 120.00 -120.00 -156.78 -156.78 -156.78 . . 0 "[ ]"
50 . 1 40 VAL N 1 40 VAL CA 1 40 VAL CB 1 40 VAL CG1 120.00 -120.00 -163.43 -163.43 -163.43 . . 0 "[ ]"
51 . 1 41 GLU N 1 41 GLU CA 1 41 GLU CB 1 41 GLU CG -120.00 0.00 -48.83 -48.83 -48.83 . . 0 "[ ]"
52 . 1 44 CYS N 1 44 CYS CA 1 44 CYS CB 1 44 CYS SG -120.00 0.00 -50.80 -50.80 -50.80 . . 0 "[ ]"
53 . 1 48 CYS N 1 48 CYS CA 1 48 CYS CB 1 48 CYS SG 120.00 0.00 -57.44 -57.44 -57.44 . . 0 "[ ]"
54 . 1 50 SER N 1 50 SER CA 1 50 SER CB 1 50 SER OG 120.00 0.00 -124.76 -124.76 -124.76 . . 0 "[ ]"
55 . 1 52 LYS N 1 52 LYS CA 1 52 LYS CB 1 52 LYS CG -120.00 0.00 -77.05 -77.05 -77.05 . . 0 "[ ]"
56 . 1 55 GLU N 1 55 GLU CA 1 55 GLU CB 1 55 GLU CG -120.00 0.00 -98.18 -98.18 -98.18 . . 0 "[ ]"
57 . 1 59 CYS N 1 59 CYS CA 1 59 CYS CB 1 59 CYS SG -120.00 0.00 -88.74 -88.74 -88.74 . . 0 "[ ]"
58 . 1 62 THR N 1 62 THR CA 1 62 THR CB 1 62 THR OG1 -120.00 0.00 -22.05 -22.05 -22.05 . . 0 "[ ]"
59 . 1 63 ASP N 1 63 ASP CA 1 63 ASP CB 1 63 ASP CG -120.00 0.00 -96.72 -96.72 -96.72 . . 0 "[ ]"
60 . 1 70 LYS N 1 70 LYS CA 1 70 LYS CB 1 70 LYS CG -120.00 0.00 -6.03 -6.03 -6.03 . . 0 "[ ]"
61 . 2 1 MET N 2 1 MET CA 2 1 MET CB 2 1 MET CG 120.00 0.00 -134.42 -134.42 -134.42 . . 0 "[ ]"
62 . 2 3 TYR N 2 3 TYR CA 2 3 TYR CB 2 3 TYR CG -120.00 0.00 -21.67 -21.67 -21.67 . . 0 "[ ]"
63 . 2 4 TYR N 2 4 TYR CA 2 4 TYR CB 2 4 TYR CG -120.00 0.00 -120.20 -120.20 -120.20 0.20 1 0 "[ ]"
64 . 2 9 LYS N 2 9 LYS CA 2 9 LYS CB 2 9 LYS CG -120.00 0.00 -47.61 -47.61 -47.61 . . 0 "[ ]"
stop_
save_