Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
475746 | 2l0s RC | 17062 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2l0s
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 95
_TA_constraint_stats_list.Viol_count 310
_TA_constraint_stats_list.Viol_total 10351.79
_TA_constraint_stats_list.Viol_max 6.62
_TA_constraint_stats_list.Viol_rms 0.86
_TA_constraint_stats_list.Viol_average_all_restraints 0.27
_TA_constraint_stats_list.Viol_average_violations_only 1.67
_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 TYR C 1 3 GLN N 1 3 GLN CA 1 3 GLN C -160.00 -80.00 -91.01 -78.10 -78.58 1.90 2 0 "[ . 1 . 2]"
2 . 1 3 GLN C 1 4 CYS N 1 4 CYS CA 1 4 CYS C -160.00 -80.00 -142.93 -161.30 -118.07 1.30 11 0 "[ . 1 . 2]"
3 . 1 4 CYS C 1 5 LEU N 1 5 LEU CA 1 5 LEU C -90.00 -50.00 -82.14 -82.77 -83.50 1.57 3 0 "[ . 1 . 2]"
4 . 1 5 LEU C 1 6 LYS N 1 6 LYS CA 1 6 LYS C -160.00 -80.00 -111.56 -93.68 -96.88 . . 0 "[ . 1 . 2]"
5 . 1 7 GLY C 1 8 THR N 1 8 THR CA 1 8 THR C -160.00 -80.00 -81.76 -89.11 -79.16 0.84 11 0 "[ . 1 . 2]"
6 . 1 10 GLU C 1 11 ASN N 1 11 ASN CA 1 11 ASN C -150.00 -90.00 -127.26 -144.97 -107.55 . . 0 "[ . 1 . 2]"
7 . 1 12 TYR C 1 13 ARG N 1 13 ARG CA 1 13 ARG C -160.00 -80.00 -129.73 -124.29 -128.24 . . 0 "[ . 1 . 2]"
8 . 1 14 GLY C 1 15 ASN N 1 15 ASN CA 1 15 ASN C -170.00 -70.00 -114.59 -132.52 -103.97 . . 0 "[ . 1 . 2]"
9 . 1 16 VAL C 1 17 ALA N 1 17 ALA CA 1 17 ALA C -150.00 -90.00 -123.78 -126.52 -121.00 . . 0 "[ . 1 . 2]"
10 . 1 17 ALA C 1 18 VAL N 1 18 VAL CA 1 18 VAL C -160.00 -80.00 -138.10 -134.29 -136.24 . . 0 "[ . 1 . 2]"
11 . 1 18 VAL C 1 19 THR N 1 19 THR CA 1 19 THR C -90.00 -50.00 -61.57 -62.05 -62.26 . . 0 "[ . 1 . 2]"
12 . 1 19 THR C 1 20 VAL N 1 20 VAL CA 1 20 VAL C -65.00 -25.00 -61.28 -65.22 -57.67 0.22 15 0 "[ . 1 . 2]"
13 . 1 20 VAL C 1 21 SER N 1 21 SER CA 1 21 SER C -150.00 -90.00 -95.88 -106.76 -89.47 0.53 7 0 "[ . 1 . 2]"
14 . 1 21 SER C 1 22 GLY N 1 22 GLY CA 1 22 GLY C -90.00 -50.00 -84.61 -79.74 -80.82 0.92 8 0 "[ . 1 . 2]"
15 . 1 22 GLY C 1 23 HIS N 1 23 HIS CA 1 23 HIS C -90.00 -50.00 -91.44 -93.29 -90.32 3.29 10 0 "[ . 1 . 2]"
16 . 1 24 THR C 1 25 CYS N 1 25 CYS CA 1 25 CYS C -65.00 -25.00 -67.34 -67.28 -67.41 2.96 6 0 "[ . 1 . 2]"
17 . 1 25 CYS C 1 26 GLN N 1 26 GLN CA 1 26 GLN C -90.00 -50.00 -65.54 -65.30 -65.39 . . 0 "[ . 1 . 2]"
18 . 1 27 HIS C 1 28 TRP N 1 28 TRP CA 1 28 TRP C -65.00 -25.00 -67.53 -67.24 -67.29 3.31 19 0 "[ . 1 . 2]"
19 . 1 30 ALA C 1 31 GLN N 1 31 GLN CA 1 31 GLN C -150.00 -90.00 -94.02 -92.09 -92.82 0.32 8 0 "[ . 1 . 2]"
20 . 1 33 PRO C 1 34 HIS N 1 34 HIS CA 1 34 HIS C -90.00 -50.00 -90.59 -92.01 -87.54 2.01 19 0 "[ . 1 . 2]"
21 . 1 34 HIS C 1 35 THR N 1 35 THR CA 1 35 THR C -160.00 -80.00 -81.40 -88.10 -78.80 1.20 15 0 "[ . 1 . 2]"
22 . 1 35 THR C 1 36 HIS N 1 36 HIS CA 1 36 HIS C -90.00 -50.00 -94.37 -95.50 -93.28 5.50 18 1 "[ . 1 . + 2]"
23 . 1 38 ARG C 1 39 THR N 1 39 THR CA 1 39 THR C -160.00 -80.00 -120.92 -131.65 -116.37 . . 0 "[ . 1 . 2]"
24 . 1 41 GLU C 1 42 ASN N 1 42 ASN CA 1 42 ASN C -140.00 -100.00 -101.42 -100.36 -103.38 1.75 3 0 "[ . 1 . 2]"
25 . 1 42 ASN C 1 43 PHE N 1 43 PHE CA 1 43 PHE C -160.00 -80.00 -133.36 -138.44 -127.97 . . 0 "[ . 1 . 2]"
26 . 1 44 PRO C 1 45 SER N 1 45 SER CA 1 45 SER C -160.00 -80.00 -81.99 -90.49 -79.06 0.94 10 0 "[ . 1 . 2]"
27 . 1 45 SER C 1 46 LYS N 1 46 LYS CA 1 46 LYS C -160.00 -80.00 -105.52 -96.07 -101.17 . . 0 "[ . 1 . 2]"
28 . 1 47 ASN C 1 48 LEU N 1 48 LEU CA 1 48 LEU C -160.00 -80.00 -78.04 -78.84 -77.03 2.97 9 0 "[ . 1 . 2]"
29 . 1 48 LEU C 1 49 ASP N 1 49 ASP CA 1 49 ASP C -90.00 -50.00 -85.16 -86.56 -87.61 1.03 8 0 "[ . 1 . 2]"
30 . 1 50 GLU C 1 51 ASN N 1 51 ASN CA 1 51 ASN C -150.00 -90.00 -146.67 -149.47 -150.07 0.74 10 0 "[ . 1 . 2]"
31 . 1 52 TYR C 1 53 CYS N 1 53 CYS CA 1 53 CYS C -75.00 -15.00 -63.91 -64.07 -64.35 . . 0 "[ . 1 . 2]"
32 . 1 53 CYS C 1 54 ARG N 1 54 ARG CA 1 54 ARG C -95.00 -45.00 -96.06 -97.26 -94.87 2.26 11 0 "[ . 1 . 2]"
33 . 1 54 ARG C 1 55 ASN N 1 55 ASN CA 1 55 ASN C -150.00 -90.00 -134.38 -134.66 -135.20 . . 0 "[ . 1 . 2]"
34 . 1 58 GLY C 1 59 LYS N 1 59 LYS CA 1 59 LYS C -160.00 -80.00 -97.56 -114.84 -86.88 . . 0 "[ . 1 . 2]"
35 . 1 62 PRO C 1 63 TRP N 1 63 TRP CA 1 63 TRP C -150.00 -90.00 -146.93 -145.33 -146.11 0.07 19 0 "[ . 1 . 2]"
36 . 1 64 CYS C 1 65 HIS N 1 65 HIS CA 1 65 HIS C -160.00 -80.00 -100.76 -94.69 -97.03 . . 0 "[ . 1 . 2]"
37 . 1 65 HIS C 1 66 THR N 1 66 THR CA 1 66 THR C -90.00 -50.00 -79.06 -77.84 -78.75 . . 0 "[ . 1 . 2]"
38 . 1 67 THR C 1 68 ASN N 1 68 ASN CA 1 68 ASN C -160.00 -80.00 -112.53 -113.30 -114.48 . . 0 "[ . 1 . 2]"
39 . 1 69 SER C 1 70 GLN N 1 70 GLN CA 1 70 GLN C -90.00 -50.00 -77.27 -91.14 -65.38 1.14 3 0 "[ . 1 . 2]"
40 . 1 70 GLN C 1 71 VAL N 1 71 VAL CA 1 71 VAL C -150.00 -90.00 -132.94 -150.34 -96.35 0.34 13 0 "[ . 1 . 2]"
41 . 1 71 VAL C 1 72 ARG N 1 72 ARG CA 1 72 ARG C -95.00 5.00 -81.35 -83.78 -84.95 . . 0 "[ . 1 . 2]"
42 . 1 72 ARG C 1 73 TRP N 1 73 TRP CA 1 73 TRP C -90.00 -50.00 -95.36 -96.62 -93.86 6.62 20 17 "[****.**-*** ***** *+]"
43 . 1 75 TYR C 1 76 CYS N 1 76 CYS CA 1 76 CYS C -140.00 -100.00 -129.72 -125.42 -127.27 . . 0 "[ . 1 . 2]"
44 . 1 76 CYS C 1 77 LYS N 1 77 LYS CA 1 77 LYS C -160.00 -80.00 -89.26 -92.02 -83.16 . . 0 "[ . 1 . 2]"
45 . 1 77 LYS C 1 78 ILE N 1 78 ILE CA 1 78 ILE C -160.00 -80.00 -85.37 -87.51 -87.92 2.15 4 0 "[ . 1 . 2]"
46 . 1 80 SER C 1 81 CYS N 1 81 CYS CA 1 81 CYS C -90.00 -50.00 -81.30 -91.25 -69.29 1.25 3 0 "[ . 1 . 2]"
47 . 1 81 CYS C 1 82 ASP N 1 82 ASP CA 1 82 ASP C -90.00 -50.00 -76.37 -84.20 -88.37 3.26 6 0 "[ . 1 . 2]"
48 . 1 32 THR CA 1 32 THR C 1 33 PRO N 1 33 PRO CA -5.00 5.00 1.40 1.97 1.65 . . 0 "[ . 1 . 2]"
49 . 1 39 THR CA 1 39 THR C 1 40 PRO N 1 40 PRO CA 175.00 -175.00 178.40 175.29 -179.36 . . 0 "[ . 1 . 2]"
50 . 1 43 PHE CA 1 43 PHE C 1 44 PRO N 1 44 PRO CA 175.00 -175.00 -177.28 -176.15 -176.82 0.34 20 0 "[ . 1 . 2]"
51 . 1 55 ASN CA 1 55 ASN C 1 56 PRO N 1 56 PRO CA 175.00 -175.00 -179.42 177.39 -177.47 . . 0 "[ . 1 . 2]"
52 . 1 61 ALA CA 1 61 ALA C 1 62 PRO N 1 62 PRO CA 175.00 -175.00 175.40 174.66 176.79 0.34 7 0 "[ . 1 . 2]"
53 . 1 78 ILE CA 1 78 ILE C 1 79 PRO N 1 79 PRO CA 175.00 -175.00 176.33 173.87 -178.71 1.13 18 0 "[ . 1 . 2]"
54 . 1 5 LEU N 1 5 LEU CA 1 5 LEU CB 1 5 LEU CG 130.00 -130.00 -175.19 177.75 -170.50 . . 0 "[ . 1 . 2]"
55 . 1 8 THR N 1 8 THR CA 1 8 THR CB 1 8 THR OG1 30.00 90.00 45.82 48.39 47.52 . . 0 "[ . 1 . 2]"
56 . 1 11 ASN N 1 11 ASN CA 1 11 ASN CB 1 11 ASN CG 30.00 90.00 63.81 64.54 63.89 . . 0 "[ . 1 . 2]"
57 . 1 15 ASN N 1 15 ASN CA 1 15 ASN CB 1 15 ASN CG 25.00 95.00 39.63 35.25 52.90 . . 0 "[ . 1 . 2]"
58 . 1 16 VAL N 1 16 VAL CA 1 16 VAL CB 1 16 VAL CG1 145.00 -145.00 175.29 173.68 177.25 . . 0 "[ . 1 . 2]"
59 . 1 18 VAL N 1 18 VAL CA 1 18 VAL CB 1 18 VAL CG1 150.00 -150.00 176.92 175.04 174.79 . . 0 "[ . 1 . 2]"
60 . 1 19 THR N 1 19 THR CA 1 19 THR CB 1 19 THR OG1 30.00 90.00 63.97 59.00 68.45 . . 0 "[ . 1 . 2]"
61 . 1 21 SER N 1 21 SER CA 1 21 SER CB 1 21 SER OG -90.00 -30.00 -48.09 -57.71 -40.62 . . 0 "[ . 1 . 2]"
62 . 1 23 HIS N 1 23 HIS CA 1 23 HIS CB 1 23 HIS CG -90.00 -30.00 -57.09 -64.91 -47.05 . . 0 "[ . 1 . 2]"
63 . 1 24 THR N 1 24 THR CA 1 24 THR CB 1 24 THR OG1 -90.00 -30.00 -69.51 -74.01 -64.41 . . 0 "[ . 1 . 2]"
64 . 1 25 CYS N 1 25 CYS CA 1 25 CYS CB 1 25 CYS SG -90.00 -30.00 -74.58 -73.99 -74.09 . . 0 "[ . 1 . 2]"
65 . 1 26 GLN N 1 26 GLN CA 1 26 GLN CB 1 26 GLN CG 130.00 -130.00 167.74 167.83 167.37 . . 0 "[ . 1 . 2]"
66 . 1 27 HIS N 1 27 HIS CA 1 27 HIS CB 1 27 HIS CG -90.00 -30.00 -64.87 -67.46 -67.98 . . 0 "[ . 1 . 2]"
67 . 1 28 TRP N 1 28 TRP CA 1 28 TRP CB 1 28 TRP CG -90.00 -30.00 -58.31 -60.52 -55.33 . . 0 "[ . 1 . 2]"
68 . 1 29 SER N 1 29 SER CA 1 29 SER CB 1 29 SER OG 30.00 90.00 47.59 43.42 52.78 . . 0 "[ . 1 . 2]"
69 . 1 31 GLN N 1 31 GLN CA 1 31 GLN CB 1 31 GLN CG -90.00 -30.00 -70.03 -75.84 -68.12 . . 0 "[ . 1 . 2]"
70 . 1 34 HIS N 1 34 HIS CA 1 34 HIS CB 1 34 HIS CG -90.00 -30.00 -73.15 -76.78 -67.98 . . 0 "[ . 1 . 2]"
71 . 1 36 HIS N 1 36 HIS CA 1 36 HIS CB 1 36 HIS CG 30.00 90.00 55.75 52.37 58.76 . . 0 "[ . 1 . 2]"
72 . 1 38 ARG N 1 38 ARG CA 1 38 ARG CB 1 38 ARG CG -90.00 -30.00 -73.41 -75.54 -76.28 . . 0 "[ . 1 . 2]"
73 . 1 42 ASN N 1 42 ASN CA 1 42 ASN CB 1 42 ASN CG -90.00 -30.00 -87.81 -90.96 -77.66 0.96 16 0 "[ . 1 . 2]"
74 . 1 43 PHE N 1 43 PHE CA 1 43 PHE CB 1 43 PHE CG -90.00 -30.00 -63.07 -61.79 -62.01 . . 0 "[ . 1 . 2]"
75 . 1 47 ASN N 1 47 ASN CA 1 47 ASN CB 1 47 ASN CG -90.00 -30.00 -68.01 -85.31 -56.33 . . 0 "[ . 1 . 2]"
76 . 1 48 LEU N 1 48 LEU CA 1 48 LEU CB 1 48 LEU CG -95.00 -25.00 -96.52 -97.25 -95.66 2.25 2 0 "[ . 1 . 2]"
77 . 1 49 ASP N 1 49 ASP CA 1 49 ASP CB 1 49 ASP CG -90.00 -30.00 -66.63 -72.41 -60.03 . . 0 "[ . 1 . 2]"
78 . 1 50 GLU N 1 50 GLU CA 1 50 GLU CB 1 50 GLU CG -90.00 -30.00 -74.82 -81.88 -64.72 . . 0 "[ . 1 . 2]"
79 . 1 51 ASN N 1 51 ASN CA 1 51 ASN CB 1 51 ASN CG 30.00 90.00 59.23 55.29 63.61 . . 0 "[ . 1 . 2]"
80 . 1 52 TYR N 1 52 TYR CA 1 52 TYR CB 1 52 TYR CG -90.00 -30.00 -51.00 -50.84 -51.62 . . 0 "[ . 1 . 2]"
81 . 1 53 CYS N 1 53 CYS CA 1 53 CYS CB 1 53 CYS SG -90.00 -30.00 -66.03 -66.04 -66.52 . . 0 "[ . 1 . 2]"
82 . 1 54 ARG N 1 54 ARG CA 1 54 ARG CB 1 54 ARG CG -90.00 -30.00 -64.78 -60.12 -61.79 . . 0 "[ . 1 . 2]"
83 . 1 55 ASN N 1 55 ASN CA 1 55 ASN CB 1 55 ASN CG 150.00 -150.00 -170.32 -167.96 -168.53 . . 0 "[ . 1 . 2]"
84 . 1 59 LYS N 1 59 LYS CA 1 59 LYS CB 1 59 LYS CG -90.00 -30.00 -56.66 -73.57 -41.58 . . 0 "[ . 1 . 2]"
85 . 1 63 TRP N 1 63 TRP CA 1 63 TRP CB 1 63 TRP CG 30.00 90.00 66.28 64.30 68.63 . . 0 "[ . 1 . 2]"
86 . 1 64 CYS N 1 64 CYS CA 1 64 CYS CB 1 64 CYS SG 30.00 90.00 75.96 73.85 78.51 . . 0 "[ . 1 . 2]"
87 . 1 65 HIS N 1 65 HIS CA 1 65 HIS CB 1 65 HIS CG -90.00 -30.00 -61.35 -60.83 -61.24 . . 0 "[ . 1 . 2]"
88 . 1 67 THR N 1 67 THR CA 1 67 THR CB 1 67 THR OG1 30.00 90.00 49.05 48.42 46.95 . . 0 "[ . 1 . 2]"
89 . 1 73 TRP N 1 73 TRP CA 1 73 TRP CB 1 73 TRP CG 30.00 90.00 65.95 66.22 65.95 . . 0 "[ . 1 . 2]"
90 . 1 75 TYR N 1 75 TYR CA 1 75 TYR CB 1 75 TYR CG -90.00 -30.00 -75.84 -72.67 -73.02 . . 0 "[ . 1 . 2]"
91 . 1 77 LYS N 1 77 LYS CA 1 77 LYS CB 1 77 LYS CG 150.00 -150.00 -178.38 178.57 176.14 . . 0 "[ . 1 . 2]"
92 . 1 78 ILE N 1 78 ILE CA 1 78 ILE CB 1 78 ILE CG1 -90.00 -30.00 -48.42 -52.79 -45.38 . . 0 "[ . 1 . 2]"
93 . 1 80 SER N 1 80 SER CA 1 80 SER CB 1 80 SER OG -90.00 -30.00 -61.53 -71.93 -47.77 . . 0 "[ . 1 . 2]"
94 . 1 81 CYS N 1 81 CYS CA 1 81 CYS CB 1 81 CYS SG -90.00 -30.00 -54.18 -85.54 -33.71 . . 0 "[ . 1 . 2]"
95 . 1 25 CYS CB 1 25 CYS SG 1 64 CYS SG 1 64 CYS CB -100.00 -80.00 -78.96 -78.55 -78.62 1.79 19 0 "[ . 1 . 2]"
stop_
save_