NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
483477 |
1xq8   |
5744 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1xq8
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 190
_TA_constraint_stats_list.Viol_count 116
_TA_constraint_stats_list.Viol_total 973.08
_TA_constraint_stats_list.Viol_max 64.23
_TA_constraint_stats_list.Viol_rms 8.49
_TA_constraint_stats_list.Viol_average_all_restraints 5.12
_TA_constraint_stats_list.Viol_average_violations_only 8.39
_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 ASP C 1 3 VAL N 1 3 VAL CA 1 3 VAL C -69.70 -64.50 -51.25 -51.25 -51.25 13.25 1 1 [+]
2 . 1 3 VAL N 1 3 VAL CA 1 3 VAL C 1 4 PHE N -30.90 -24.50 -14.57 -14.57 -14.57 9.93 1 1 [+]
3 . 1 3 VAL C 1 4 PHE N 1 4 PHE CA 1 4 PHE C -78.30 -70.50 -77.64 -77.64 -77.64 . . 0 "[ ]"
4 . 1 4 PHE N 1 4 PHE CA 1 4 PHE C 1 5 MET N -45.60 -30.00 -47.54 -47.54 -47.54 1.94 1 0 "[ ]"
5 . 1 4 PHE C 1 5 MET N 1 5 MET CA 1 5 MET C -73.40 -57.60 -51.64 -51.64 -51.64 5.96 1 1 [+]
6 . 1 5 MET N 1 5 MET CA 1 5 MET C 1 6 LYS N -44.30 -34.30 -49.54 -49.54 -49.54 5.24 1 1 [+]
7 . 1 5 MET C 1 6 LYS N 1 6 LYS CA 1 6 LYS C -68.20 -59.40 -53.07 -53.07 -53.07 6.33 1 1 [+]
8 . 1 6 LYS N 1 6 LYS CA 1 6 LYS C 1 7 GLY N -48.70 -36.70 -57.17 -57.17 -57.17 8.47 1 1 [+]
9 . 1 6 LYS C 1 7 GLY N 1 7 GLY CA 1 7 GLY C -72.80 -62.60 -53.22 -53.22 -53.22 9.38 1 1 [+]
10 . 1 7 GLY N 1 7 GLY CA 1 7 GLY C 1 8 LEU N -42.90 -34.30 -31.16 -31.16 -31.16 3.14 1 0 "[ ]"
11 . 1 7 GLY C 1 8 LEU N 1 8 LEU CA 1 8 LEU C -70.60 -62.40 -74.65 -74.65 -74.65 4.05 1 0 "[ ]"
12 . 1 8 LEU N 1 8 LEU CA 1 8 LEU C 1 9 SER N -46.00 -32.20 -51.46 -51.46 -51.46 5.46 1 1 [+]
13 . 1 8 LEU C 1 9 SER N 1 9 SER CA 1 9 SER C -70.00 -56.80 -63.57 -63.57 -63.57 . . 0 "[ ]"
14 . 1 9 SER N 1 9 SER CA 1 9 SER C 1 10 LYS N -46.30 -37.10 -22.08 -22.08 -22.08 15.02 1 1 [+]
15 . 1 9 SER C 1 10 LYS N 1 10 LYS CA 1 10 LYS C -70.90 -64.30 -75.18 -75.18 -75.18 4.28 1 0 "[ ]"
16 . 1 10 LYS N 1 10 LYS CA 1 10 LYS C 1 11 ALA N -45.10 -36.30 -40.08 -40.08 -40.08 . . 0 "[ ]"
17 . 1 10 LYS C 1 11 ALA N 1 11 ALA CA 1 11 ALA C -67.60 -59.00 -66.72 -66.72 -66.72 . . 0 "[ ]"
18 . 1 11 ALA N 1 11 ALA CA 1 11 ALA C 1 12 LYS N -42.60 -35.60 -46.16 -46.16 -46.16 3.56 1 0 "[ ]"
19 . 1 11 ALA C 1 12 LYS N 1 12 LYS CA 1 12 LYS C -67.60 -61.40 -54.67 -54.67 -54.67 6.73 1 1 [+]
20 . 1 12 LYS N 1 12 LYS CA 1 12 LYS C 1 13 GLU N -45.60 -39.20 -32.49 -32.49 -32.49 6.71 1 1 [+]
21 . 1 12 LYS C 1 13 GLU N 1 13 GLU CA 1 13 GLU C -66.70 -59.70 -65.56 -65.56 -65.56 . . 0 "[ ]"
22 . 1 13 GLU N 1 13 GLU CA 1 13 GLU C 1 14 GLY N -41.50 -34.70 -32.94 -32.94 -32.94 1.76 1 0 "[ ]"
23 . 1 13 GLU C 1 14 GLY N 1 14 GLY CA 1 14 GLY C -71.90 -64.90 -79.11 -79.11 -79.11 7.21 1 1 [+]
24 . 1 14 GLY N 1 14 GLY CA 1 14 GLY C 1 15 VAL N -45.20 -37.20 -43.34 -43.34 -43.34 . . 0 "[ ]"
25 . 1 14 GLY C 1 15 VAL N 1 15 VAL CA 1 15 VAL C -71.80 -61.00 -57.79 -57.79 -57.79 3.21 1 0 "[ ]"
26 . 1 15 VAL N 1 15 VAL CA 1 15 VAL C 1 16 VAL N -40.90 -26.70 -38.66 -38.66 -38.66 . . 0 "[ ]"
27 . 1 15 VAL C 1 16 VAL N 1 16 VAL CA 1 16 VAL C -77.90 -64.70 -71.90 -71.90 -71.90 . . 0 "[ ]"
28 . 1 16 VAL N 1 16 VAL CA 1 16 VAL C 1 17 ALA N -43.70 -33.50 -47.81 -47.81 -47.81 4.11 1 0 "[ ]"
29 . 1 16 VAL C 1 17 ALA N 1 17 ALA CA 1 17 ALA C -67.10 -56.90 -57.99 -57.99 -57.99 . . 0 "[ ]"
30 . 1 17 ALA N 1 17 ALA CA 1 17 ALA C 1 18 ALA N -48.10 -35.50 -39.76 -39.76 -39.76 . . 0 "[ ]"
31 . 1 17 ALA C 1 18 ALA N 1 18 ALA CA 1 18 ALA C -70.80 -59.60 -68.10 -68.10 -68.10 . . 0 "[ ]"
32 . 1 18 ALA N 1 18 ALA CA 1 18 ALA C 1 19 ALA N -40.40 -27.00 -33.60 -33.60 -33.60 . . 0 "[ ]"
33 . 1 18 ALA C 1 19 ALA N 1 19 ALA CA 1 19 ALA C -68.50 -57.50 -62.77 -62.77 -62.77 . . 0 "[ ]"
34 . 1 19 ALA N 1 19 ALA CA 1 19 ALA C 1 20 GLU N -45.50 -29.50 -54.49 -54.49 -54.49 8.99 1 1 [+]
35 . 1 19 ALA C 1 20 GLU N 1 20 GLU CA 1 20 GLU C -68.50 -57.10 -51.41 -51.41 -51.41 5.69 1 1 [+]
36 . 1 20 GLU N 1 20 GLU CA 1 20 GLU C 1 21 LYS N -51.60 -34.60 -41.91 -41.91 -41.91 . . 0 "[ ]"
37 . 1 20 GLU C 1 21 LYS N 1 21 LYS CA 1 21 LYS C -76.10 -62.90 -70.94 -70.94 -70.94 . . 0 "[ ]"
38 . 1 21 LYS N 1 21 LYS CA 1 21 LYS C 1 22 THR N -42.30 -33.90 -55.97 -55.97 -55.97 13.67 1 1 [+]
39 . 1 21 LYS C 1 22 THR N 1 22 THR CA 1 22 THR C -70.50 -63.10 -56.50 -56.50 -56.50 6.60 1 1 [+]
40 . 1 22 THR N 1 22 THR CA 1 22 THR C 1 23 LYS N -44.70 -34.90 -33.26 -33.26 -33.26 1.64 1 0 "[ ]"
41 . 1 22 THR C 1 23 LYS N 1 23 LYS CA 1 23 LYS C -69.20 -61.80 -72.78 -72.78 -72.78 3.58 1 0 "[ ]"
42 . 1 23 LYS N 1 23 LYS CA 1 23 LYS C 1 24 GLN N -45.10 -33.70 -28.84 -28.84 -28.84 4.86 1 0 "[ ]"
43 . 1 23 LYS C 1 24 GLN N 1 24 GLN CA 1 24 GLN C -73.70 -62.70 -82.66 -82.66 -82.66 8.96 1 1 [+]
44 . 1 24 GLN N 1 24 GLN CA 1 24 GLN C 1 25 GLY N -45.20 -28.20 -24.13 -24.13 -24.13 4.07 1 0 "[ ]"
45 . 1 24 GLN C 1 25 GLY N 1 25 GLY CA 1 25 GLY C -78.00 -64.60 -71.53 -71.53 -71.53 . . 0 "[ ]"
46 . 1 25 GLY N 1 25 GLY CA 1 25 GLY C 1 26 VAL N -40.10 -33.10 -49.86 -49.86 -49.86 9.76 1 1 [+]
47 . 1 25 GLY C 1 26 VAL N 1 26 VAL CA 1 26 VAL C -75.10 -67.70 -60.36 -60.36 -60.36 7.34 1 1 [+]
48 . 1 26 VAL N 1 26 VAL CA 1 26 VAL C 1 27 ALA N -39.10 -30.90 -33.27 -33.27 -33.27 . . 0 "[ ]"
49 . 1 26 VAL C 1 27 ALA N 1 27 ALA CA 1 27 ALA C -70.00 -60.20 -57.43 -57.43 -57.43 2.77 1 0 "[ ]"
50 . 1 27 ALA N 1 27 ALA CA 1 27 ALA C 1 28 GLU N -50.10 -34.10 -53.84 -53.84 -53.84 3.74 1 0 "[ ]"
51 . 1 27 ALA C 1 28 GLU N 1 28 GLU CA 1 28 GLU C -77.20 -61.60 -67.23 -67.23 -67.23 . . 0 "[ ]"
52 . 1 28 GLU N 1 28 GLU CA 1 28 GLU C 1 29 ALA N -47.10 -23.50 -37.08 -37.08 -37.08 . . 0 "[ ]"
53 . 1 28 GLU C 1 29 ALA N 1 29 ALA CA 1 29 ALA C -73.50 -55.90 -59.61 -59.61 -59.61 . . 0 "[ ]"
54 . 1 29 ALA N 1 29 ALA CA 1 29 ALA C 1 30 ALA N -40.20 -32.00 -43.31 -43.31 -43.31 3.11 1 0 "[ ]"
55 . 1 29 ALA C 1 30 ALA N 1 30 ALA CA 1 30 ALA C -71.20 -56.60 -53.75 -53.75 -53.75 2.85 1 0 "[ ]"
56 . 1 30 ALA N 1 30 ALA CA 1 30 ALA C 1 31 GLY N -42.50 -12.70 -59.49 -59.49 -59.49 16.99 1 1 [+]
57 . 1 30 ALA C 1 31 GLY N 1 31 GLY CA 1 31 GLY C -85.30 -54.70 -59.69 -59.69 -59.69 . . 0 "[ ]"
58 . 1 31 GLY N 1 31 GLY CA 1 31 GLY C 1 32 LYS N -44.90 -15.10 -27.50 -27.50 -27.50 . . 0 "[ ]"
59 . 1 31 GLY C 1 32 LYS N 1 32 LYS CA 1 32 LYS C -78.70 -61.50 -70.65 -70.65 -70.65 . . 0 "[ ]"
60 . 1 32 LYS N 1 32 LYS CA 1 32 LYS C 1 33 THR N -35.00 -18.20 -45.19 -45.19 -45.19 10.19 1 1 [+]
61 . 1 32 LYS C 1 33 THR N 1 33 THR CA 1 33 THR C -87.40 -62.20 -65.14 -65.14 -65.14 . . 0 "[ ]"
62 . 1 33 THR N 1 33 THR CA 1 33 THR C 1 34 LYS N -38.20 -15.80 -23.41 -23.41 -23.41 . . 0 "[ ]"
63 . 1 33 THR C 1 34 LYS N 1 34 LYS CA 1 34 LYS C -81.00 -61.60 -63.72 -63.72 -63.72 . . 0 "[ ]"
64 . 1 34 LYS N 1 34 LYS CA 1 34 LYS C 1 35 GLU N -41.20 -11.00 -37.16 -37.16 -37.16 . . 0 "[ ]"
65 . 1 34 LYS C 1 35 GLU N 1 35 GLU CA 1 35 GLU C -88.80 -59.20 -81.28 -81.28 -81.28 . . 0 "[ ]"
66 . 1 35 GLU N 1 35 GLU CA 1 35 GLU C 1 36 GLY N -43.60 -13.60 -20.37 -20.37 -20.37 . . 0 "[ ]"
67 . 1 35 GLU C 1 36 GLY N 1 36 GLY CA 1 36 GLY C -96.80 -59.40 -57.26 -57.26 -57.26 2.14 1 0 "[ ]"
68 . 1 36 GLY N 1 36 GLY CA 1 36 GLY C 1 37 VAL N -25.70 -2.10 -57.05 -57.05 -57.05 31.35 1 1 [+]
69 . 1 36 GLY C 1 37 VAL N 1 37 VAL CA 1 37 VAL C -108.40 -81.40 -57.13 -57.13 -57.13 24.27 1 1 [+]
70 . 1 37 VAL N 1 37 VAL CA 1 37 VAL C 1 38 LEU N -20.20 8.20 -30.71 -30.71 -30.71 10.51 1 1 [+]
71 . 1 37 VAL C 1 38 LEU N 1 38 LEU CA 1 38 LEU C -109.10 -53.50 -85.94 -85.94 -85.94 . . 0 "[ ]"
72 . 1 38 LEU N 1 38 LEU CA 1 38 LEU C 1 39 TYR N 116.20 150.00 119.49 119.49 119.49 . . 0 "[ ]"
73 . 1 38 LEU C 1 39 TYR N 1 39 TYR CA 1 39 TYR C -107.90 -47.90 -67.07 -67.07 -67.07 . . 0 "[ ]"
74 . 1 39 TYR N 1 39 TYR CA 1 39 TYR C 1 40 VAL N 93.40 153.40 160.93 160.93 160.93 7.53 1 1 [+]
75 . 1 39 TYR C 1 40 VAL N 1 40 VAL CA 1 40 VAL C -93.70 -33.70 -145.82 -145.82 -145.82 52.12 1 1 [+]
76 . 1 40 VAL N 1 40 VAL CA 1 40 VAL C 1 41 GLY N 100.80 160.80 89.27 89.27 89.27 11.53 1 1 [+]
77 . 1 40 VAL C 1 41 GLY N 1 41 GLY CA 1 41 GLY C -95.10 -35.10 -48.63 -48.63 -48.63 . . 0 "[ ]"
78 . 1 41 GLY N 1 41 GLY CA 1 41 GLY C 1 42 SER N -49.00 11.00 -9.93 -9.93 -9.93 . . 0 "[ ]"
79 . 1 41 GLY C 1 42 SER N 1 42 SER CA 1 42 SER C -124.00 -64.00 -80.63 -80.63 -80.63 . . 0 "[ ]"
80 . 1 42 SER N 1 42 SER CA 1 42 SER C 1 43 LYS N -26.90 33.10 -46.89 -46.89 -46.89 19.99 1 1 [+]
81 . 1 42 SER C 1 43 LYS N 1 43 LYS CA 1 43 LYS C -100.90 -40.90 -85.72 -85.72 -85.72 . . 0 "[ ]"
82 . 1 43 LYS N 1 43 LYS CA 1 43 LYS C 1 44 THR N 109.40 169.40 83.71 83.71 83.71 25.69 1 1 [+]
83 . 1 43 LYS C 1 44 THR N 1 44 THR CA 1 44 THR C -142.70 -90.70 -91.31 -91.31 -91.31 . . 0 "[ ]"
84 . 1 44 THR N 1 44 THR CA 1 44 THR C 1 45 LYS N 108.70 162.50 165.77 165.77 165.77 3.27 1 0 "[ ]"
85 . 1 44 THR C 1 45 LYS N 1 45 LYS CA 1 45 LYS C -68.90 -51.90 -50.18 -50.18 -50.18 1.72 1 0 "[ ]"
86 . 1 45 LYS N 1 45 LYS CA 1 45 LYS C 1 46 GLU N -48.80 -32.80 -56.57 -56.57 -56.57 7.77 1 1 [+]
87 . 1 45 LYS C 1 46 GLU N 1 46 GLU CA 1 46 GLU C -69.80 -57.20 -50.28 -50.28 -50.28 6.92 1 1 [+]
88 . 1 46 GLU N 1 46 GLU CA 1 46 GLU C 1 47 GLY N -46.90 -34.90 -33.65 -33.65 -33.65 1.25 1 0 "[ ]"
89 . 1 46 GLU C 1 47 GLY N 1 47 GLY CA 1 47 GLY C -68.30 -61.90 -68.57 -68.57 -68.57 0.27 1 0 "[ ]"
90 . 1 47 GLY N 1 47 GLY CA 1 47 GLY C 1 48 VAL N -48.90 -35.90 -38.74 -38.74 -38.74 . . 0 "[ ]"
91 . 1 47 GLY C 1 48 VAL N 1 48 VAL CA 1 48 VAL C -69.90 -60.50 -65.66 -65.66 -65.66 . . 0 "[ ]"
92 . 1 48 VAL N 1 48 VAL CA 1 48 VAL C 1 49 VAL N -54.40 -41.60 -46.11 -46.11 -46.11 . . 0 "[ ]"
93 . 1 48 VAL C 1 49 VAL N 1 49 VAL CA 1 49 VAL C -65.90 -58.30 -55.94 -55.94 -55.94 2.36 1 0 "[ ]"
94 . 1 49 VAL N 1 49 VAL CA 1 49 VAL C 1 50 HIS N -41.70 -32.90 -39.31 -39.31 -39.31 . . 0 "[ ]"
95 . 1 49 VAL C 1 50 HIS N 1 50 HIS CA 1 50 HIS C -67.70 -60.10 -70.21 -70.21 -70.21 2.51 1 0 "[ ]"
96 . 1 50 HIS N 1 50 HIS CA 1 50 HIS C 1 51 GLY N -47.00 -40.40 -27.35 -27.35 -27.35 13.05 1 1 [+]
97 . 1 50 HIS C 1 51 GLY N 1 51 GLY CA 1 51 GLY C -66.30 -59.30 -67.92 -67.92 -67.92 1.62 1 0 "[ ]"
98 . 1 51 GLY N 1 51 GLY CA 1 51 GLY C 1 52 VAL N -50.00 -40.20 -60.76 -60.76 -60.76 10.76 1 1 [+]
99 . 1 51 GLY C 1 52 VAL N 1 52 VAL CA 1 52 VAL C -68.20 -58.00 -56.11 -56.11 -56.11 1.89 1 0 "[ ]"
100 . 1 52 VAL N 1 52 VAL CA 1 52 VAL C 1 53 ALA N -46.50 -37.90 -30.22 -30.22 -30.22 7.68 1 1 [+]
101 . 1 52 VAL C 1 53 ALA N 1 53 ALA CA 1 53 ALA C -67.80 -60.60 -68.23 -68.23 -68.23 0.43 1 0 "[ ]"
102 . 1 53 ALA N 1 53 ALA CA 1 53 ALA C 1 54 THR N -43.20 -37.60 -35.32 -35.32 -35.32 2.28 1 0 "[ ]"
103 . 1 53 ALA C 1 54 THR N 1 54 THR CA 1 54 THR C -70.30 -63.30 -75.70 -75.70 -75.70 5.40 1 1 [+]
104 . 1 54 THR N 1 54 THR CA 1 54 THR C 1 55 VAL N -52.00 -42.40 -41.40 -41.40 -41.40 1.00 1 0 "[ ]"
105 . 1 54 THR C 1 55 VAL N 1 55 VAL CA 1 55 VAL C -67.20 -56.60 -63.31 -63.31 -63.31 . . 0 "[ ]"
106 . 1 55 VAL N 1 55 VAL CA 1 55 VAL C 1 56 ALA N -46.10 -36.30 -22.32 -22.32 -22.32 13.98 1 1 [+]
107 . 1 55 VAL C 1 56 ALA N 1 56 ALA CA 1 56 ALA C -75.50 -60.70 -72.02 -72.02 -72.02 . . 0 "[ ]"
108 . 1 56 ALA N 1 56 ALA CA 1 56 ALA C 1 57 GLU N -42.90 -24.70 -24.22 -24.22 -24.22 0.48 1 0 "[ ]"
109 . 1 56 ALA C 1 57 GLU N 1 57 GLU CA 1 57 GLU C -71.60 -56.80 -77.21 -77.21 -77.21 5.61 1 1 [+]
110 . 1 57 GLU N 1 57 GLU CA 1 57 GLU C 1 58 LYS N -50.90 -42.50 -40.50 -40.50 -40.50 2.00 1 0 "[ ]"
111 . 1 57 GLU C 1 58 LYS N 1 58 LYS CA 1 58 LYS C -80.60 -64.20 -70.17 -70.17 -70.17 . . 0 "[ ]"
112 . 1 58 LYS N 1 58 LYS CA 1 58 LYS C 1 59 THR N -38.10 -18.50 -39.58 -39.58 -39.58 1.48 1 0 "[ ]"
113 . 1 58 LYS C 1 59 THR N 1 59 THR CA 1 59 THR C -84.00 -56.40 -49.99 -49.99 -49.99 6.41 1 1 [+]
114 . 1 59 THR N 1 59 THR CA 1 59 THR C 1 60 LYS N -44.00 -24.60 -27.38 -27.38 -27.38 . . 0 "[ ]"
115 . 1 59 THR C 1 60 LYS N 1 60 LYS CA 1 60 LYS C -77.90 -56.10 -72.44 -72.44 -72.44 . . 0 "[ ]"
116 . 1 60 LYS N 1 60 LYS CA 1 60 LYS C 1 61 GLU N -44.30 -30.90 -40.02 -40.02 -40.02 . . 0 "[ ]"
117 . 1 60 LYS C 1 61 GLU N 1 61 GLU CA 1 61 GLU C -62.50 -53.50 -70.71 -70.71 -70.71 8.21 1 1 [+]
118 . 1 61 GLU N 1 61 GLU CA 1 61 GLU C 1 62 GLN N -50.40 -32.60 -22.64 -22.64 -22.64 9.96 1 1 [+]
119 . 1 61 GLU C 1 62 GLN N 1 62 GLN CA 1 62 GLN C -75.00 -58.20 -79.79 -79.79 -79.79 4.79 1 0 "[ ]"
120 . 1 62 GLN N 1 62 GLN CA 1 62 GLN C 1 63 VAL N -49.40 -28.20 -61.15 -61.15 -61.15 11.75 1 1 [+]
121 . 1 62 GLN C 1 63 VAL N 1 63 VAL CA 1 63 VAL C -70.40 -56.40 -51.02 -51.02 -51.02 5.38 1 1 [+]
122 . 1 63 VAL N 1 63 VAL CA 1 63 VAL C 1 64 THR N -45.30 -28.70 -32.44 -32.44 -32.44 . . 0 "[ ]"
123 . 1 63 VAL C 1 64 THR N 1 64 THR CA 1 64 THR C -73.30 -59.50 -66.01 -66.01 -66.01 . . 0 "[ ]"
124 . 1 64 THR N 1 64 THR CA 1 64 THR C 1 65 ASN N -40.40 -30.40 -47.32 -47.32 -47.32 6.92 1 1 [+]
125 . 1 64 THR C 1 65 ASN N 1 65 ASN CA 1 65 ASN C -87.30 -64.90 -66.32 -66.32 -66.32 . . 0 "[ ]"
126 . 1 65 ASN N 1 65 ASN CA 1 65 ASN C 1 66 VAL N -40.40 -23.20 -46.36 -46.36 -46.36 5.96 1 1 [+]
127 . 1 65 ASN C 1 66 VAL N 1 66 VAL CA 1 66 VAL C -87.70 -72.70 -75.89 -75.89 -75.89 . . 0 "[ ]"
128 . 1 66 VAL N 1 66 VAL CA 1 66 VAL C 1 67 GLY N -46.40 -24.80 -28.02 -28.02 -28.02 . . 0 "[ ]"
129 . 1 66 VAL C 1 67 GLY N 1 67 GLY CA 1 67 GLY C -64.50 -47.30 -49.11 -49.11 -49.11 . . 0 "[ ]"
130 . 1 67 GLY N 1 67 GLY CA 1 67 GLY C 1 68 GLY N -57.40 -39.60 -36.54 -36.54 -36.54 3.06 1 0 "[ ]"
131 . 1 67 GLY C 1 68 GLY N 1 68 GLY CA 1 68 GLY C -65.80 -51.60 -79.93 -79.93 -79.93 14.13 1 1 [+]
132 . 1 68 GLY N 1 68 GLY CA 1 68 GLY C 1 69 ALA N -44.70 -31.10 -16.16 -16.16 -16.16 14.94 1 1 [+]
133 . 1 68 GLY C 1 69 ALA N 1 69 ALA CA 1 69 ALA C -80.10 -64.30 -81.77 -81.77 -81.77 1.67 1 0 "[ ]"
134 . 1 69 ALA N 1 69 ALA CA 1 69 ALA C 1 70 VAL N -40.80 -30.20 -48.40 -48.40 -48.40 7.60 1 1 [+]
135 . 1 69 ALA C 1 70 VAL N 1 70 VAL CA 1 70 VAL C -70.40 -63.40 -58.59 -58.59 -58.59 4.81 1 0 "[ ]"
136 . 1 70 VAL N 1 70 VAL CA 1 70 VAL C 1 71 VAL N -46.70 -36.50 -35.58 -35.58 -35.58 0.92 1 0 "[ ]"
137 . 1 70 VAL C 1 71 VAL N 1 71 VAL CA 1 71 VAL C -68.80 -60.80 -65.50 -65.50 -65.50 . . 0 "[ ]"
138 . 1 71 VAL N 1 71 VAL CA 1 71 VAL C 1 72 THR N -46.00 -34.40 -45.16 -45.16 -45.16 . . 0 "[ ]"
139 . 1 71 VAL C 1 72 THR N 1 72 THR CA 1 72 THR C -72.60 -60.80 -66.42 -66.42 -66.42 . . 0 "[ ]"
140 . 1 72 THR N 1 72 THR CA 1 72 THR C 1 73 GLY N -45.50 -37.50 -39.51 -39.51 -39.51 . . 0 "[ ]"
141 . 1 72 THR C 1 73 GLY N 1 73 GLY CA 1 73 GLY C -67.50 -61.50 -61.02 -61.02 -61.02 0.48 1 0 "[ ]"
142 . 1 73 GLY N 1 73 GLY CA 1 73 GLY C 1 74 VAL N -45.60 -37.60 -54.36 -54.36 -54.36 8.76 1 1 [+]
143 . 1 73 GLY C 1 74 VAL N 1 74 VAL CA 1 74 VAL C -65.20 -58.80 -51.40 -51.40 -51.40 7.40 1 1 [+]
144 . 1 74 VAL N 1 74 VAL CA 1 74 VAL C 1 75 THR N -49.70 -38.50 -38.41 -38.41 -38.41 0.09 1 0 "[ ]"
145 . 1 74 VAL C 1 75 THR N 1 75 THR CA 1 75 THR C -67.70 -58.10 -59.30 -59.30 -59.30 . . 0 "[ ]"
146 . 1 75 THR N 1 75 THR CA 1 75 THR C 1 76 ALA N -46.30 -33.50 -41.18 -41.18 -41.18 . . 0 "[ ]"
147 . 1 75 THR C 1 76 ALA N 1 76 ALA CA 1 76 ALA C -66.10 -56.10 -64.34 -64.34 -64.34 . . 0 "[ ]"
148 . 1 76 ALA N 1 76 ALA CA 1 76 ALA C 1 77 VAL N -46.10 -37.30 -41.04 -41.04 -41.04 . . 0 "[ ]"
149 . 1 76 ALA C 1 77 VAL N 1 77 VAL CA 1 77 VAL C -70.40 -65.00 -68.43 -68.43 -68.43 . . 0 "[ ]"
150 . 1 77 VAL N 1 77 VAL CA 1 77 VAL C 1 78 ALA N -45.90 -38.30 -31.97 -31.97 -31.97 6.33 1 1 [+]
151 . 1 77 VAL C 1 78 ALA N 1 78 ALA CA 1 78 ALA C -63.10 -53.50 -60.66 -60.66 -60.66 . . 0 "[ ]"
152 . 1 78 ALA N 1 78 ALA CA 1 78 ALA C 1 79 GLN N -48.60 -35.20 -50.55 -50.55 -50.55 1.95 1 0 "[ ]"
153 . 1 78 ALA C 1 79 GLN N 1 79 GLN CA 1 79 GLN C -75.60 -64.60 -71.16 -71.16 -71.16 . . 0 "[ ]"
154 . 1 79 GLN N 1 79 GLN CA 1 79 GLN C 1 80 LYS N -51.40 -26.60 -17.41 -17.41 -17.41 9.19 1 1 [+]
155 . 1 79 GLN C 1 80 LYS N 1 80 LYS CA 1 80 LYS C -75.80 -59.40 -81.80 -81.80 -81.80 6.00 1 1 [+]
156 . 1 80 LYS N 1 80 LYS CA 1 80 LYS C 1 81 THR N -35.60 -29.40 -21.44 -21.44 -21.44 7.96 1 1 [+]
157 . 1 80 LYS C 1 81 THR N 1 81 THR CA 1 81 THR C -75.90 -68.50 -81.18 -81.18 -81.18 5.28 1 1 [+]
158 . 1 81 THR N 1 81 THR CA 1 81 THR C 1 82 VAL N -43.60 -32.00 -51.66 -51.66 -51.66 8.06 1 1 [+]
159 . 1 81 THR C 1 82 VAL N 1 82 VAL CA 1 82 VAL C -69.40 -59.40 -52.68 -52.68 -52.68 6.72 1 1 [+]
160 . 1 82 VAL N 1 82 VAL CA 1 82 VAL C 1 83 GLU N -50.70 -32.70 -38.47 -38.47 -38.47 . . 0 "[ ]"
161 . 1 82 VAL C 1 83 GLU N 1 83 GLU CA 1 83 GLU C -79.40 -57.80 -63.16 -63.16 -63.16 . . 0 "[ ]"
162 . 1 83 GLU N 1 83 GLU CA 1 83 GLU C 1 84 GLY N -48.20 -25.80 -44.49 -44.49 -44.49 . . 0 "[ ]"
163 . 1 83 GLU C 1 84 GLY N 1 84 GLY CA 1 84 GLY C -84.10 -59.70 -56.74 -56.74 -56.74 2.96 1 0 "[ ]"
164 . 1 84 GLY N 1 84 GLY CA 1 84 GLY C 1 85 ALA N -30.70 -20.30 -25.43 -25.43 -25.43 . . 0 "[ ]"
165 . 1 84 GLY C 1 85 ALA N 1 85 ALA CA 1 85 ALA C -65.80 -63.80 -57.49 -57.49 -57.49 6.31 1 1 [+]
166 . 1 85 ALA N 1 85 ALA CA 1 85 ALA C 1 86 GLY N -28.00 -26.00 -35.34 -35.34 -35.34 7.34 1 1 [+]
167 . 1 85 ALA C 1 86 GLY N 1 86 GLY CA 1 86 GLY C -64.10 -62.10 -51.71 -51.71 -51.71 10.39 1 1 [+]
168 . 1 86 GLY N 1 86 GLY CA 1 86 GLY C 1 87 SER N -41.70 -39.70 -43.71 -43.71 -43.71 2.01 1 0 "[ ]"
169 . 1 86 GLY C 1 87 SER N 1 87 SER CA 1 87 SER C -68.50 -66.50 -59.90 -59.90 -59.90 6.60 1 1 [+]
170 . 1 87 SER N 1 87 SER CA 1 87 SER C 1 88 ILE N -31.10 -29.10 -41.58 -41.58 -41.58 10.48 1 1 [+]
171 . 1 87 SER C 1 88 ILE N 1 88 ILE CA 1 88 ILE C -67.30 -65.30 -61.11 -61.11 -61.11 4.19 1 0 "[ ]"
172 . 1 88 ILE N 1 88 ILE CA 1 88 ILE C 1 89 ALA N -39.70 -37.70 -42.42 -42.42 -42.42 2.72 1 0 "[ ]"
173 . 1 88 ILE C 1 89 ALA N 1 89 ALA CA 1 89 ALA C -68.10 -60.30 -53.48 -53.48 -53.48 6.82 1 1 [+]
174 . 1 89 ALA N 1 89 ALA CA 1 89 ALA C 1 90 ALA N -45.20 -38.80 -41.11 -41.11 -41.11 . . 0 "[ ]"
175 . 1 89 ALA C 1 90 ALA N 1 90 ALA CA 1 90 ALA C -68.10 -59.50 -65.03 -65.03 -65.03 . . 0 "[ ]"
176 . 1 90 ALA N 1 90 ALA CA 1 90 ALA C 1 91 ALA N -48.10 -34.90 -46.39 -46.39 -46.39 . . 0 "[ ]"
177 . 1 90 ALA C 1 91 ALA N 1 91 ALA CA 1 91 ALA C -74.00 -61.60 -54.28 -54.28 -54.28 7.32 1 1 [+]
178 . 1 91 ALA N 1 91 ALA CA 1 91 ALA C 1 92 THR N -28.40 -16.20 -42.56 -42.56 -42.56 14.16 1 1 [+]
179 . 1 91 ALA C 1 92 THR N 1 92 THR CA 1 92 THR C -95.80 -77.60 -77.56 -77.56 -77.56 0.04 1 0 "[ ]"
180 . 1 92 THR N 1 92 THR CA 1 92 THR C 1 93 GLY N -18.70 4.90 -47.93 -47.93 -47.93 29.23 1 1 [+]
181 . 1 92 THR C 1 93 GLY N 1 93 GLY CA 1 93 GLY C -106.30 -43.50 -79.64 -79.64 -79.64 . . 0 "[ ]"
182 . 1 93 GLY N 1 93 GLY CA 1 93 GLY C 1 94 PHE N 135.30 158.50 93.68 93.68 93.68 41.62 1 1 [+]
183 . 1 93 GLY C 1 94 PHE N 1 94 PHE CA 1 94 PHE C -92.60 -45.20 -59.88 -59.88 -59.88 . . 0 "[ ]"
184 . 1 94 PHE N 1 94 PHE CA 1 94 PHE C 1 95 VAL N 129.30 153.30 146.07 146.07 146.07 . . 0 "[ ]"
185 . 1 94 PHE C 1 95 VAL N 1 95 VAL CA 1 95 VAL C -98.80 -59.00 -52.18 -52.18 -52.18 6.82 1 1 [+]
186 . 1 95 VAL N 1 95 VAL CA 1 95 VAL C 1 96 LYS N 124.80 162.60 101.52 101.52 101.52 23.28 1 1 [+]
187 . 1 95 VAL C 1 96 LYS N 1 96 LYS CA 1 96 LYS C -115.62 -55.28 -46.73 -46.73 -46.73 8.55 1 1 [+]
188 . 1 96 LYS N 1 96 LYS CA 1 96 LYS C 1 97 LYS N 121.55 161.95 163.31 163.31 163.31 1.36 1 0 "[ ]"
189 . 1 96 LYS C 1 97 LYS N 1 97 LYS CA 1 97 LYS C -91.27 -51.27 -155.50 -155.50 -155.50 64.23 1 1 [+]
190 . 1 97 LYS N 1 97 LYS CA 1 97 LYS C 1 98 ASP N 124.96 165.44 102.45 102.45 102.45 22.51 1 1 [+]
stop_
save_
save_dihedral_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 18
_TA_constraint_stats_list.Viol_count 3
_TA_constraint_stats_list.Viol_total 243.16
_TA_constraint_stats_list.Viol_max 98.61
_TA_constraint_stats_list.Viol_rms 32.10
_TA_constraint_stats_list.Viol_average_all_restraints 13.51
_TA_constraint_stats_list.Viol_average_violations_only 81.05
_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 5 MET N 1 5 MET CA 1 5 MET CB 1 5 MET CG -120.00 0.00 -78.59 -78.59 -78.59 . . 0 "[ ]"
2 . 1 20 GLU N 1 20 GLU CA 1 20 GLU CB 1 20 GLU CG -90.00 -30.00 -67.44 -67.44 -67.44 . . 0 "[ ]"
3 . 1 26 VAL N 1 26 VAL CA 1 26 VAL CB 1 26 VAL CG1 -90.00 -30.00 -68.04 -68.04 -68.04 . . 0 "[ ]"
4 . 1 28 GLU N 1 28 GLU CA 1 28 GLU CB 1 28 GLU CG -120.00 0.00 -67.45 -67.45 -67.45 . . 0 "[ ]"
5 . 1 44 THR N 1 44 THR CA 1 44 THR CB 1 44 THR OG1 -90.00 -30.00 -59.68 -59.68 -59.68 . . 0 "[ ]"
6 . 1 50 HIS N 1 50 HIS CA 1 50 HIS CB 1 50 HIS CG 120.00 -120.00 -179.75 -179.75 -179.75 . . 0 "[ ]"
7 . 1 52 VAL N 1 52 VAL CA 1 52 VAL CB 1 52 VAL CG1 -90.00 -30.00 -62.61 -62.61 -62.61 . . 0 "[ ]"
8 . 1 60 LYS N 1 60 LYS CA 1 60 LYS CB 1 60 LYS CG -120.00 0.00 -70.78 -70.78 -70.78 . . 0 "[ ]"
9 . 1 61 GLU N 1 61 GLU CA 1 61 GLU CB 1 61 GLU CG -120.00 0.00 -67.47 -67.47 -67.47 . . 0 "[ ]"
10 . 1 63 VAL N 1 63 VAL CA 1 63 VAL CB 1 63 VAL CG1 -120.00 0.00 -59.00 -59.00 -59.00 . . 0 "[ ]"
11 . 1 79 GLN N 1 79 GLN CA 1 79 GLN CB 1 79 GLN CG -120.00 0.00 -67.48 -67.48 -67.48 . . 0 "[ ]"
12 . 1 82 VAL N 1 82 VAL CA 1 82 VAL CB 1 82 VAL CG1 -120.00 0.00 -60.36 -60.36 -60.36 . . 0 "[ ]"
13 . 1 92 THR N 1 92 THR CA 1 92 THR CB 1 92 THR OG1 -120.00 0.00 -48.11 -48.11 -48.11 . . 0 "[ ]"
14 . 1 102 LYS N 1 102 LYS CA 1 102 LYS CB 1 102 LYS CG 120.00 -120.00 -163.39 -163.39 -163.39 . . 0 "[ ]"
15 . 1 104 GLU N 1 104 GLU CA 1 104 GLU CB 1 104 GLU CG -90.00 -30.00 68.61 68.61 68.61 98.61 1 1 [+]
16 . 1 109 GLN N 1 109 GLN CA 1 109 GLN CB 1 109 GLN CG -120.00 0.00 -66.85 -66.85 -66.85 . . 0 "[ ]"
17 . 1 112 ILE N 1 112 ILE CA 1 112 ILE CB 1 112 ILE CG1 120.00 -120.00 40.00 40.00 40.00 80.00 1 1 [+]
18 . 1 123 GLU N 1 123 GLU CA 1 123 GLU CB 1 123 GLU CG -90.00 -30.00 -154.56 -154.56 -154.56 64.56 1 1 [+]
stop_
save_
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