NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
491615 |
2hf6   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2hf6
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 181
_TA_constraint_stats_list.Viol_count 49
_TA_constraint_stats_list.Viol_total 1425.29
_TA_constraint_stats_list.Viol_max 8.90
_TA_constraint_stats_list.Viol_rms 0.29
_TA_constraint_stats_list.Viol_average_all_restraints 0.02
_TA_constraint_stats_list.Viol_average_violations_only 1.45
_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 14 LYS C 1 15 ALA N 1 15 ALA CA 1 15 ALA C -164.90 -104.90 -161.17 -163.61 -158.04 . . 0 "[ . 1 . 2]"
2 . 1 15 ALA N 1 15 ALA CA 1 15 ALA C 1 16 ILE N 110.60 170.60 166.87 163.94 168.80 . . 0 "[ . 1 . 2]"
3 . 1 15 ALA C 1 16 ILE N 1 16 ILE CA 1 16 ILE C -160.90 -100.90 -136.03 -135.40 -135.90 . . 0 "[ . 1 . 2]"
4 . 1 16 ILE N 1 16 ILE CA 1 16 ILE C 1 17 LEU N 102.60 162.60 135.61 133.06 131.42 . . 0 "[ . 1 . 2]"
5 . 1 16 ILE C 1 17 LEU N 1 17 LEU CA 1 17 LEU C -157.70 -97.70 -134.13 -138.25 -130.41 . . 0 "[ . 1 . 2]"
6 . 1 17 LEU N 1 17 LEU CA 1 17 LEU C 1 18 ILE N 98.80 158.80 150.51 146.46 157.70 . . 0 "[ . 1 . 2]"
7 . 1 17 LEU C 1 18 ILE N 1 18 ILE CA 1 18 ILE C -149.30 -89.30 -138.59 -137.19 -137.69 . . 0 "[ . 1 . 2]"
8 . 1 18 ILE N 1 18 ILE CA 1 18 ILE C 1 19 LEU N 98.80 158.80 119.32 113.18 125.27 . . 0 "[ . 1 . 2]"
9 . 1 18 ILE C 1 19 LEU N 1 19 LEU CA 1 19 LEU C -149.50 -89.50 -123.84 -123.79 -124.13 . . 0 "[ . 1 . 2]"
10 . 1 19 LEU N 1 19 LEU CA 1 19 LEU C 1 20 ASP N 113.10 173.10 146.42 147.78 147.13 . . 0 "[ . 1 . 2]"
11 . 1 19 LEU C 1 20 ASP N 1 20 ASP CA 1 20 ASP C -126.00 -66.00 -66.81 -66.76 -67.61 1.92 8 0 "[ . 1 . 2]"
12 . 1 20 ASP N 1 20 ASP CA 1 20 ASP C 1 21 ASN N 119.90 179.90 169.88 170.55 169.81 . . 0 "[ . 1 . 2]"
13 . 1 26 LEU C 1 27 PHE N 1 27 PHE CA 1 27 PHE C -172.80 -112.80 -146.81 -145.81 -146.50 . . 0 "[ . 1 . 2]"
14 . 1 27 PHE N 1 27 PHE CA 1 27 PHE C 1 28 ALA N 118.50 178.50 151.75 148.48 154.69 . . 0 "[ . 1 . 2]"
15 . 1 28 ALA C 1 29 LYS N 1 29 LYS CA 1 29 LYS C -147.40 -87.40 -145.19 -149.70 -138.34 2.30 10 0 "[ . 1 . 2]"
16 . 1 29 LYS N 1 29 LYS CA 1 29 LYS C 1 30 TYR N 98.50 158.50 144.62 135.16 149.76 . . 0 "[ . 1 . 2]"
17 . 1 36 PRO C 1 37 SER N 1 37 SER CA 1 37 SER C -147.70 -87.70 -135.30 -138.01 -132.44 . . 0 "[ . 1 . 2]"
18 . 1 37 SER N 1 37 SER CA 1 37 SER C 1 38 VAL N 129.90 -170.10 140.47 143.68 141.92 . . 0 "[ . 1 . 2]"
19 . 1 37 SER C 1 38 VAL N 1 38 VAL CA 1 38 VAL C -91.60 -31.60 -45.88 -50.64 -43.58 . . 0 "[ . 1 . 2]"
20 . 1 38 VAL N 1 38 VAL CA 1 38 VAL C 1 39 LYS N -64.60 -4.60 -50.31 -53.78 -43.95 . . 0 "[ . 1 . 2]"
21 . 1 38 VAL C 1 39 LYS N 1 39 LYS CA 1 39 LYS C -93.50 -33.50 -59.07 -58.67 -58.92 . . 0 "[ . 1 . 2]"
22 . 1 39 LYS N 1 39 LYS CA 1 39 LYS C 1 40 GLU N -63.50 -3.50 -44.95 -48.72 -38.29 . . 0 "[ . 1 . 2]"
23 . 1 39 LYS C 1 40 GLU N 1 40 GLU CA 1 40 GLU C -97.20 -37.20 -73.93 -74.08 -74.31 . . 0 "[ . 1 . 2]"
24 . 1 40 GLU N 1 40 GLU CA 1 40 GLU C 1 41 GLN N -70.60 -10.60 -33.81 -36.12 -32.07 . . 0 "[ . 1 . 2]"
25 . 1 40 GLU C 1 41 GLN N 1 41 GLN CA 1 41 GLN C -96.50 -36.50 -62.31 -61.12 -61.34 . . 0 "[ . 1 . 2]"
26 . 1 41 GLN N 1 41 GLN CA 1 41 GLN C 1 42 LYS N -72.60 -12.60 -50.40 -52.56 -46.81 . . 0 "[ . 1 . 2]"
27 . 1 41 GLN C 1 42 LYS N 1 42 LYS CA 1 42 LYS C -93.30 -33.30 -59.71 -63.86 -56.70 . . 0 "[ . 1 . 2]"
28 . 1 42 LYS N 1 42 LYS CA 1 42 LYS C 1 43 ALA N -68.00 -8.00 -35.41 -39.73 -31.67 . . 0 "[ . 1 . 2]"
29 . 1 42 LYS C 1 43 ALA N 1 43 ALA CA 1 43 ALA C -93.70 -33.70 -65.70 -69.44 -62.17 . . 0 "[ . 1 . 2]"
30 . 1 43 ALA N 1 43 ALA CA 1 43 ALA C 1 44 PHE N -69.70 -9.70 -47.39 -47.64 -48.13 . . 0 "[ . 1 . 2]"
31 . 1 43 ALA C 1 44 PHE N 1 44 PHE CA 1 44 PHE C -96.20 -36.20 -62.22 -62.77 -63.30 . . 0 "[ . 1 . 2]"
32 . 1 44 PHE N 1 44 PHE CA 1 44 PHE C 1 45 GLU N -71.70 -11.70 -38.30 -37.66 -37.88 . . 0 "[ . 1 . 2]"
33 . 1 44 PHE C 1 45 GLU N 1 45 GLU CA 1 45 GLU C -94.60 -34.60 -63.18 -66.83 -57.41 . . 0 "[ . 1 . 2]"
34 . 1 45 GLU N 1 45 GLU CA 1 45 GLU C 1 46 LYS N -69.10 -9.10 -43.38 -39.13 -40.55 . . 0 "[ . 1 . 2]"
35 . 1 45 GLU C 1 46 LYS N 1 46 LYS CA 1 46 LYS C -95.60 -35.60 -63.69 -66.68 -68.76 . . 0 "[ . 1 . 2]"
36 . 1 46 LYS N 1 46 LYS CA 1 46 LYS C 1 47 ASN N -66.10 -6.10 -42.86 -47.45 -35.43 . . 0 "[ . 1 . 2]"
37 . 1 46 LYS C 1 47 ASN N 1 47 ASN CA 1 47 ASN C -95.10 -35.10 -56.27 -54.31 -55.00 . . 0 "[ . 1 . 2]"
38 . 1 47 ASN N 1 47 ASN CA 1 47 ASN C 1 48 ILE N -73.80 -13.80 -47.92 -50.95 -51.07 . . 0 "[ . 1 . 2]"
39 . 1 47 ASN C 1 48 ILE N 1 48 ILE CA 1 48 ILE C -98.50 -38.50 -57.49 -61.56 -53.55 . . 0 "[ . 1 . 2]"
40 . 1 48 ILE N 1 48 ILE CA 1 48 ILE C 1 49 PHE N -67.90 -7.90 -53.36 -59.92 -47.34 . . 0 "[ . 1 . 2]"
41 . 1 48 ILE C 1 49 PHE N 1 49 PHE CA 1 49 PHE C -94.20 -34.20 -60.81 -66.80 -57.65 . . 0 "[ . 1 . 2]"
42 . 1 49 PHE N 1 49 PHE CA 1 49 PHE C 1 50 ASN N -73.40 -13.40 -46.46 -45.51 -45.91 . . 0 "[ . 1 . 2]"
43 . 1 49 PHE C 1 50 ASN N 1 50 ASN CA 1 50 ASN C -99.40 -39.40 -57.99 -56.95 -57.40 . . 0 "[ . 1 . 2]"
44 . 1 50 ASN N 1 50 ASN CA 1 50 ASN C 1 51 LYS N -62.80 -2.80 -45.82 -52.92 -39.66 . . 0 "[ . 1 . 2]"
45 . 1 59 ILE C 1 60 ALA N 1 60 ALA CA 1 60 ALA C -157.40 -97.40 -149.39 -157.23 -142.63 . . 0 "[ . 1 . 2]"
46 . 1 60 ALA N 1 60 ALA CA 1 60 ALA C 1 61 LEU N 117.30 177.30 169.41 174.08 173.89 0.44 14 0 "[ . 1 . 2]"
47 . 1 65 LEU C 1 66 THR N 1 66 THR CA 1 66 THR C -132.80 -72.80 -84.88 -117.06 -72.69 0.11 20 0 "[ . 1 . 2]"
48 . 1 66 THR N 1 66 THR CA 1 66 THR C 1 67 VAL N 96.10 156.10 142.37 136.99 148.13 . . 0 "[ . 1 . 2]"
49 . 1 66 THR C 1 67 VAL N 1 67 VAL CA 1 67 VAL C -139.60 -79.60 -137.72 -141.68 -131.23 2.08 2 0 "[ . 1 . 2]"
50 . 1 67 VAL N 1 67 VAL CA 1 67 VAL C 1 68 VAL N 98.30 158.30 133.18 134.34 133.48 . . 0 "[ . 1 . 2]"
51 . 1 67 VAL C 1 68 VAL N 1 68 VAL CA 1 68 VAL C -144.70 -84.70 -111.75 -132.90 -85.42 . . 0 "[ . 1 . 2]"
52 . 1 68 VAL N 1 68 VAL CA 1 68 VAL C 1 69 TYR N 105.80 165.80 144.01 131.22 150.05 . . 0 "[ . 1 . 2]"
53 . 1 68 VAL C 1 69 TYR N 1 69 TYR CA 1 69 TYR C -161.80 -101.80 -156.68 -162.18 -152.43 0.38 15 0 "[ . 1 . 2]"
54 . 1 69 TYR N 1 69 TYR CA 1 69 TYR C 1 70 LYS N 118.30 178.30 163.77 157.59 171.17 . . 0 "[ . 1 . 2]"
55 . 1 70 LYS C 1 71 SER N 1 71 SER CA 1 71 SER C -144.70 -84.70 -140.61 -145.47 -135.26 0.77 13 0 "[ . 1 . 2]"
56 . 1 71 SER N 1 71 SER CA 1 71 SER C 1 72 SER N 103.70 163.70 142.99 147.87 146.65 . . 0 "[ . 1 . 2]"
57 . 1 74 ASP C 1 75 LEU N 1 75 LEU CA 1 75 LEU C -162.90 -102.90 -134.23 -134.14 -136.70 . . 0 "[ . 1 . 2]"
58 . 1 75 LEU N 1 75 LEU CA 1 75 LEU C 1 76 TYR N 122.40 -177.60 147.61 147.24 147.01 . . 0 "[ . 1 . 2]"
59 . 1 75 LEU C 1 76 TYR N 1 76 TYR CA 1 76 TYR C -144.50 -84.50 -126.95 -130.40 -132.97 . . 0 "[ . 1 . 2]"
60 . 1 76 TYR N 1 76 TYR CA 1 76 TYR C 1 77 PHE N 96.70 156.70 143.53 143.62 142.18 . . 0 "[ . 1 . 2]"
61 . 1 76 TYR C 1 77 PHE N 1 77 PHE CA 1 77 PHE C -144.50 -84.50 -132.16 -139.77 -123.68 . . 0 "[ . 1 . 2]"
62 . 1 77 PHE N 1 77 PHE CA 1 77 PHE C 1 78 TYR N 117.50 177.50 140.28 138.07 137.47 . . 0 "[ . 1 . 2]"
63 . 1 77 PHE C 1 78 TYR N 1 78 TYR CA 1 78 TYR C -151.40 -91.40 -145.84 -149.52 -142.98 . . 0 "[ . 1 . 2]"
64 . 1 78 TYR N 1 78 TYR CA 1 78 TYR C 1 79 VAL N 103.30 163.30 148.99 147.11 145.84 . . 0 "[ . 1 . 2]"
65 . 1 78 TYR C 1 79 VAL N 1 79 VAL CA 1 79 VAL C -151.20 -91.20 -137.41 -135.84 -136.32 . . 0 "[ . 1 . 2]"
66 . 1 79 VAL N 1 79 VAL CA 1 79 VAL C 1 80 ILE N 93.90 153.90 133.31 119.66 141.58 . . 0 "[ . 1 . 2]"
67 . 1 79 VAL C 1 80 ILE N 1 80 ILE CA 1 80 ILE C -143.70 -83.70 -123.28 -114.78 -118.53 . . 0 "[ . 1 . 2]"
68 . 1 80 ILE N 1 80 ILE CA 1 80 ILE C 1 81 GLY N 103.40 163.40 137.67 133.86 144.13 . . 0 "[ . 1 . 2]"
69 . 1 87 GLU C 1 88 LEU N 1 88 LEU CA 1 88 LEU C -94.50 -34.50 -61.31 -61.25 -63.65 . . 0 "[ . 1 . 2]"
70 . 1 88 LEU N 1 88 LEU CA 1 88 LEU C 1 89 MET N -66.50 -6.50 -33.36 -32.76 -32.96 . . 0 "[ . 1 . 2]"
71 . 1 88 LEU C 1 89 MET N 1 89 MET CA 1 89 MET C -94.30 -34.30 -65.66 -71.50 -63.61 . . 0 "[ . 1 . 2]"
72 . 1 89 MET N 1 89 MET CA 1 89 MET C 1 90 LEU N -73.90 -13.90 -33.96 -33.44 -33.66 . . 0 "[ . 1 . 2]"
73 . 1 89 MET C 1 90 LEU N 1 90 LEU CA 1 90 LEU C -93.60 -33.60 -69.95 -73.53 -64.89 . . 0 "[ . 1 . 2]"
74 . 1 90 LEU N 1 90 LEU CA 1 90 LEU C 1 91 MET N -71.10 -11.10 -45.28 -45.19 -45.99 . . 0 "[ . 1 . 2]"
75 . 1 90 LEU C 1 91 MET N 1 91 MET CA 1 91 MET C -93.10 -33.10 -56.45 -54.34 -54.67 . . 0 "[ . 1 . 2]"
76 . 1 91 MET N 1 91 MET CA 1 91 MET C 1 92 ALA N -74.00 -14.00 -40.77 -45.57 -33.88 . . 0 "[ . 1 . 2]"
77 . 1 91 MET C 1 92 ALA N 1 92 ALA CA 1 92 ALA C -92.40 -32.40 -63.96 -65.40 -62.10 . . 0 "[ . 1 . 2]"
78 . 1 92 ALA N 1 92 ALA CA 1 92 ALA C 1 93 VAL N -70.00 -10.00 -49.22 -50.41 -50.71 . . 0 "[ . 1 . 2]"
79 . 1 92 ALA C 1 93 VAL N 1 93 VAL CA 1 93 VAL C -100.20 -40.20 -61.55 -64.72 -59.05 . . 0 "[ . 1 . 2]"
80 . 1 93 VAL N 1 93 VAL CA 1 93 VAL C 1 94 LEU N -68.00 -8.00 -44.68 -46.92 -42.92 . . 0 "[ . 1 . 2]"
81 . 1 93 VAL C 1 94 LEU N 1 94 LEU CA 1 94 LEU C -92.50 -32.50 -60.54 -61.31 -61.67 . . 0 "[ . 1 . 2]"
82 . 1 94 LEU N 1 94 LEU CA 1 94 LEU C 1 95 ASN N -70.50 -10.50 -49.10 -53.01 -45.31 . . 0 "[ . 1 . 2]"
83 . 1 94 LEU C 1 95 ASN N 1 95 ASN CA 1 95 ASN C -94.80 -34.80 -63.63 -71.55 -60.39 . . 0 "[ . 1 . 2]"
84 . 1 95 ASN N 1 95 ASN CA 1 95 ASN C 1 96 CYS N -69.40 -9.40 -43.24 -31.83 -40.29 . . 0 "[ . 1 . 2]"
85 . 1 95 ASN C 1 96 CYS N 1 96 CYS CA 1 96 CYS C -96.40 -36.40 -61.25 -64.21 -59.51 . . 0 "[ . 1 . 2]"
86 . 1 96 CYS N 1 96 CYS CA 1 96 CYS C 1 97 LEU N -70.40 -10.40 -46.49 -51.89 -42.18 . . 0 "[ . 1 . 2]"
87 . 1 96 CYS C 1 97 LEU N 1 97 LEU CA 1 97 LEU C -96.60 -36.60 -64.15 -68.56 -60.50 . . 0 "[ . 1 . 2]"
88 . 1 97 LEU N 1 97 LEU CA 1 97 LEU C 1 98 PHE N -71.50 -11.50 -48.96 -48.18 -49.12 . . 0 "[ . 1 . 2]"
89 . 1 97 LEU C 1 98 PHE N 1 98 PHE CA 1 98 PHE C -97.10 -37.10 -62.53 -62.71 -63.82 . . 0 "[ . 1 . 2]"
90 . 1 98 PHE N 1 98 PHE CA 1 98 PHE C 1 99 ASP N -70.50 -10.50 -43.17 -47.92 -40.16 . . 0 "[ . 1 . 2]"
91 . 1 98 PHE C 1 99 ASP N 1 99 ASP CA 1 99 ASP C -94.30 -34.30 -72.94 -73.14 -75.03 . . 0 "[ . 1 . 2]"
92 . 1 99 ASP N 1 99 ASP CA 1 99 ASP C 1 100 SER N -63.00 -3.00 -35.27 -37.93 -38.37 . . 0 "[ . 1 . 2]"
93 . 1 99 ASP C 1 100 SER N 1 100 SER CA 1 100 SER C -97.80 -37.80 -62.32 -63.76 -63.99 . . 0 "[ . 1 . 2]"
94 . 1 100 SER N 1 100 SER CA 1 100 SER C 1 101 LEU N -73.00 -13.00 -46.52 -52.38 -39.67 . . 0 "[ . 1 . 2]"
95 . 1 100 SER C 1 101 LEU N 1 101 LEU CA 1 101 LEU C -94.90 -34.90 -53.18 -53.33 -53.69 . . 0 "[ . 1 . 2]"
96 . 1 101 LEU N 1 101 LEU CA 1 101 LEU C 1 102 SER N -70.60 -10.60 -49.59 -53.62 -45.76 . . 0 "[ . 1 . 2]"
97 . 1 101 LEU C 1 102 SER N 1 102 SER CA 1 102 SER C -97.80 -37.80 -58.27 -61.40 -54.83 . . 0 "[ . 1 . 2]"
98 . 1 102 SER N 1 102 SER CA 1 102 SER C 1 103 GLN N -72.00 -12.00 -33.40 -42.61 -13.59 . . 0 "[ . 1 . 2]"
99 . 1 102 SER C 1 103 GLN N 1 103 GLN CA 1 103 GLN C -94.40 -34.40 -73.54 -68.23 -68.82 0.50 20 0 "[ . 1 . 2]"
100 . 1 103 GLN N 1 103 GLN CA 1 103 GLN C 1 104 MET N -71.40 -11.40 -50.71 -44.34 -47.71 . . 0 "[ . 1 . 2]"
101 . 1 103 GLN C 1 104 MET N 1 104 MET CA 1 104 MET C -97.70 -37.70 -76.38 -97.92 -66.03 0.22 20 0 "[ . 1 . 2]"
102 . 1 104 MET N 1 104 MET CA 1 104 MET C 1 105 LEU N -63.00 -3.00 -29.92 -38.11 -38.95 6.36 19 1 "[ . 1 . +2]"
103 . 1 109 VAL C 1 110 GLU N 1 110 GLU CA 1 110 GLU C -134.50 -74.50 -76.78 -94.95 -65.60 8.90 10 3 "[ . + *. - 2]"
104 . 1 110 GLU N 1 110 GLU CA 1 110 GLU C 1 111 LYS N 118.00 178.00 171.36 160.31 178.21 0.21 16 0 "[ . 1 . 2]"
105 . 1 110 GLU C 1 111 LYS N 1 111 LYS CA 1 111 LYS C -91.30 -31.30 -50.68 -60.54 -43.77 . . 0 "[ . 1 . 2]"
106 . 1 111 LYS N 1 111 LYS CA 1 111 LYS C 1 112 ARG N -69.60 -9.60 -50.14 -42.28 -48.23 . . 0 "[ . 1 . 2]"
107 . 1 111 LYS C 1 112 ARG N 1 112 ARG CA 1 112 ARG C -93.10 -33.10 -64.94 -65.40 -65.63 . . 0 "[ . 1 . 2]"
108 . 1 112 ARG N 1 112 ARG CA 1 112 ARG C 1 113 ALA N -70.80 -10.80 -40.96 -46.11 -35.92 . . 0 "[ . 1 . 2]"
109 . 1 112 ARG C 1 113 ALA N 1 113 ALA CA 1 113 ALA C -97.50 -37.50 -65.28 -73.00 -57.37 . . 0 "[ . 1 . 2]"
110 . 1 113 ALA N 1 113 ALA CA 1 113 ALA C 1 114 LEU N -77.00 -17.00 -37.43 -37.71 -38.58 . . 0 "[ . 1 . 2]"
111 . 1 113 ALA C 1 114 LEU N 1 114 LEU CA 1 114 LEU C -94.30 -34.30 -68.76 -65.50 -66.26 . . 0 "[ . 1 . 2]"
112 . 1 114 LEU N 1 114 LEU CA 1 114 LEU C 1 115 LEU N -72.00 -12.00 -41.37 -44.60 -45.37 . . 0 "[ . 1 . 2]"
113 . 1 114 LEU C 1 115 LEU N 1 115 LEU CA 1 115 LEU C -99.00 -39.00 -58.11 -57.28 -58.00 . . 0 "[ . 1 . 2]"
114 . 1 115 LEU N 1 115 LEU CA 1 115 LEU C 1 116 GLU N -60.60 -0.60 -38.08 -38.38 -38.64 . . 0 "[ . 1 . 2]"
115 . 1 117 ASN C 1 118 MET N 1 118 MET CA 1 118 MET C -93.30 -33.30 -43.36 -41.70 -43.17 . . 0 "[ . 1 . 2]"
116 . 1 118 MET N 1 118 MET CA 1 118 MET C 1 119 GLU N -64.60 -4.60 -47.27 -50.77 -43.40 . . 0 "[ . 1 . 2]"
117 . 1 118 MET C 1 119 GLU N 1 119 GLU CA 1 119 GLU C -94.90 -34.90 -64.55 -62.70 -63.41 . . 0 "[ . 1 . 2]"
118 . 1 119 GLU N 1 119 GLU CA 1 119 GLU C 1 120 GLY N -66.30 -6.30 -39.88 -40.73 -42.22 . . 0 "[ . 1 . 2]"
119 . 1 120 GLY C 1 121 LEU N 1 121 LEU CA 1 121 LEU C -97.90 -37.90 -58.27 -61.20 -55.61 . . 0 "[ . 1 . 2]"
120 . 1 121 LEU N 1 121 LEU CA 1 121 LEU C 1 122 PHE N -68.30 -8.30 -49.94 -52.43 -45.94 . . 0 "[ . 1 . 2]"
121 . 1 121 LEU C 1 122 PHE N 1 122 PHE CA 1 122 PHE C -90.80 -30.80 -55.92 -59.11 -53.17 . . 0 "[ . 1 . 2]"
122 . 1 122 PHE N 1 122 PHE CA 1 122 PHE C 1 123 LEU N -68.30 -8.30 -47.44 -46.03 -46.56 . . 0 "[ . 1 . 2]"
123 . 1 122 PHE C 1 123 LEU N 1 123 LEU CA 1 123 LEU C -94.30 -34.30 -67.15 -68.43 -69.63 . . 0 "[ . 1 . 2]"
124 . 1 123 LEU N 1 123 LEU CA 1 123 LEU C 1 124 ALA N -70.00 -10.00 -36.77 -41.83 -30.78 . . 0 "[ . 1 . 2]"
125 . 1 123 LEU C 1 124 ALA N 1 124 ALA CA 1 124 ALA C -96.10 -36.10 -63.19 -64.03 -64.53 . . 0 "[ . 1 . 2]"
126 . 1 124 ALA N 1 124 ALA CA 1 124 ALA C 1 125 VAL N -71.80 -11.80 -45.53 -48.73 -42.44 . . 0 "[ . 1 . 2]"
127 . 1 124 ALA C 1 125 VAL N 1 125 VAL CA 1 125 VAL C -95.60 -35.60 -57.97 -57.60 -57.81 . . 0 "[ . 1 . 2]"
128 . 1 125 VAL N 1 125 VAL CA 1 125 VAL C 1 126 ASP N -68.70 -8.70 -45.47 -49.40 -40.65 . . 0 "[ . 1 . 2]"
129 . 1 126 ASP C 1 127 GLU N 1 127 GLU CA 1 127 GLU C -131.90 -61.90 -105.81 -97.64 -112.15 3.64 5 0 "[ . 1 . 2]"
130 . 1 127 GLU N 1 127 GLU CA 1 127 GLU C 1 128 ILE N -41.00 19.00 -25.58 -29.80 -31.67 0.76 20 0 "[ . 1 . 2]"
131 . 1 128 ILE C 1 129 VAL N 1 129 VAL CA 1 129 VAL C -160.70 -100.70 -139.52 -140.14 -140.32 . . 0 "[ . 1 . 2]"
132 . 1 129 VAL N 1 129 VAL CA 1 129 VAL C 1 130 ASP N 113.50 173.50 150.84 143.67 160.65 . . 0 "[ . 1 . 2]"
133 . 1 129 VAL C 1 130 ASP N 1 130 ASP CA 1 130 ASP C -168.60 -78.60 -147.98 -147.30 -148.60 . . 0 "[ . 1 . 2]"
134 . 1 130 ASP N 1 130 ASP CA 1 130 ASP C 1 131 GLY N 92.50 152.50 133.83 132.96 131.92 . . 0 "[ . 1 . 2]"
135 . 1 132 GLY C 1 133 VAL N 1 133 VAL CA 1 133 VAL C -134.20 -74.20 -126.26 -132.41 -117.61 . . 0 "[ . 1 . 2]"
136 . 1 133 VAL N 1 133 VAL CA 1 133 VAL C 1 134 ILE N 91.30 151.30 138.53 125.99 142.32 . . 0 "[ . 1 . 2]"
137 . 1 133 VAL C 1 134 ILE N 1 134 ILE CA 1 134 ILE C -111.60 -51.60 -60.75 -70.55 -54.53 . . 0 "[ . 1 . 2]"
138 . 1 134 ILE N 1 134 ILE CA 1 134 ILE C 1 135 LEU N 100.50 160.50 147.44 150.08 147.06 . . 0 "[ . 1 . 2]"
139 . 1 135 LEU C 1 136 GLU N 1 136 GLU CA 1 136 GLU C -154.90 -94.90 -149.19 -157.14 -138.93 2.24 2 0 "[ . 1 . 2]"
140 . 1 136 GLU N 1 136 GLU CA 1 136 GLU C 1 137 SER N 119.90 179.90 156.80 155.61 154.55 . . 0 "[ . 1 . 2]"
141 . 1 139 PRO C 1 140 GLN N 1 140 GLN CA 1 140 GLN C -92.70 -32.70 -70.53 -68.04 -68.86 . . 0 "[ . 1 . 2]"
142 . 1 140 GLN N 1 140 GLN CA 1 140 GLN C 1 141 GLN N -70.90 -10.90 -37.56 -48.84 -26.06 . . 0 "[ . 1 . 2]"
143 . 1 140 GLN C 1 141 GLN N 1 141 GLN CA 1 141 GLN C -94.80 -34.80 -67.36 -67.54 -68.27 . . 0 "[ . 1 . 2]"
144 . 1 141 GLN N 1 141 GLN CA 1 141 GLN C 1 142 VAL N -72.70 -12.70 -40.35 -42.10 -43.53 . . 0 "[ . 1 . 2]"
145 . 1 141 GLN C 1 142 VAL N 1 142 VAL CA 1 142 VAL C -95.30 -35.30 -55.43 -58.70 -51.98 . . 0 "[ . 1 . 2]"
146 . 1 142 VAL N 1 142 VAL CA 1 142 VAL C 1 143 VAL N -70.30 -10.30 -53.66 -58.49 -43.27 . . 0 "[ . 1 . 2]"
147 . 1 142 VAL C 1 143 VAL N 1 143 VAL CA 1 143 VAL C -97.50 -37.50 -63.89 -67.18 -59.57 . . 0 "[ . 1 . 2]"
148 . 1 143 VAL N 1 143 VAL CA 1 143 VAL C 1 144 HIS N -71.60 -11.60 -37.28 -39.63 -40.48 . . 0 "[ . 1 . 2]"
149 . 1 143 VAL C 1 144 HIS N 1 144 HIS CA 1 144 HIS C -93.90 -33.90 -60.33 -64.01 -55.77 . . 0 "[ . 1 . 2]"
150 . 1 144 HIS N 1 144 HIS CA 1 144 HIS C 1 145 ARG N -70.80 -10.80 -47.15 -44.32 -45.50 . . 0 "[ . 1 . 2]"
151 . 1 144 HIS C 1 145 ARG N 1 145 ARG CA 1 145 ARG C -96.70 -36.70 -63.73 -61.52 -62.05 . . 0 "[ . 1 . 2]"
152 . 1 145 ARG N 1 145 ARG CA 1 145 ARG C 1 146 VAL N -70.70 -10.70 -41.70 -48.06 -30.92 . . 0 "[ . 1 . 2]"
153 . 1 145 ARG C 1 146 VAL N 1 146 VAL CA 1 146 VAL C -97.50 -37.50 -61.81 -75.90 -56.66 . . 0 "[ . 1 . 2]"
154 . 1 146 VAL N 1 146 VAL CA 1 146 VAL C 1 147 ALA N -60.00 0.00 -40.94 -28.47 -37.48 . . 0 "[ . 1 . 2]"
155 . 1 146 VAL N 1 146 VAL CA 1 146 VAL C 1 147 ALA N -60.00 0.00 -40.94 -28.47 -37.48 . . 0 "[ . 1 . 2]"
156 . 1 7 GLU N 1 7 GLU CA 1 7 GLU CB 1 7 GLU CG -90.00 -30.00 -64.80 -63.25 -64.41 . . 0 "[ . 1 . 2]"
157 . 1 14 LYS N 1 14 LYS CA 1 14 LYS CB 1 14 LYS CG -90.00 -30.00 -66.15 -67.23 -67.25 . . 0 "[ . 1 . 2]"
158 . 1 24 ASP N 1 24 ASP CA 1 24 ASP CB 1 24 ASP CG 150.00 -150.00 178.90 175.80 -174.08 . . 0 "[ . 1 . 2]"
159 . 1 31 TYR N 1 31 TYR CA 1 31 TYR CB 1 31 TYR CG -90.00 -30.00 -37.57 -50.35 -30.56 . . 0 "[ . 1 . 2]"
160 . 1 32 ASP N 1 32 ASP CA 1 32 ASP CB 1 32 ASP CG 150.00 -150.00 -172.38 -179.44 -179.90 . . 0 "[ . 1 . 2]"
161 . 1 35 TYR N 1 35 TYR CA 1 35 TYR CB 1 35 TYR CG -90.00 -30.00 -49.25 -47.73 -48.12 . . 0 "[ . 1 . 2]"
162 . 1 41 GLN N 1 41 GLN CA 1 41 GLN CB 1 41 GLN CG -90.00 -30.00 -68.59 -71.21 -65.72 . . 0 "[ . 1 . 2]"
163 . 1 44 PHE N 1 44 PHE CA 1 44 PHE CB 1 44 PHE CG 150.00 -150.00 -175.73 -175.00 -175.74 . . 0 "[ . 1 . 2]"
164 . 1 45 GLU N 1 45 GLU CA 1 45 GLU CB 1 45 GLU CG -90.00 -30.00 -76.96 -75.65 -76.13 . . 0 "[ . 1 . 2]"
165 . 1 51 LYS N 1 51 LYS CA 1 51 LYS CB 1 51 LYS CG -90.00 -30.00 -69.00 -67.25 -67.92 . . 0 "[ . 1 . 2]"
166 . 1 52 THR N 1 52 THR CA 1 52 THR CB 1 52 THR OG1 30.00 90.00 51.30 52.64 52.19 . . 0 "[ . 1 . 2]"
167 . 1 69 TYR N 1 69 TYR CA 1 69 TYR CB 1 69 TYR CG 30.00 90.00 74.58 71.71 70.56 3.47 11 0 "[ . 1 . 2]"
168 . 1 77 PHE N 1 77 PHE CA 1 77 PHE CB 1 77 PHE CG -90.00 -30.00 -52.50 -54.80 -56.66 . . 0 "[ . 1 . 2]"
169 . 1 82 SER N 1 82 SER CA 1 82 SER CB 1 82 SER OG -90.00 -30.00 -51.10 -64.04 -33.56 . . 0 "[ . 1 . 2]"
170 . 1 93 VAL N 1 93 VAL CA 1 93 VAL CB 1 93 VAL CG1 150.00 -150.00 169.11 167.08 171.34 . . 0 "[ . 1 . 2]"
171 . 1 97 LEU N 1 97 LEU CA 1 97 LEU CB 1 97 LEU CG 150.00 -150.00 -177.82 -179.34 179.93 . . 0 "[ . 1 . 2]"
172 . 1 99 ASP N 1 99 ASP CA 1 99 ASP CB 1 99 ASP CG 150.00 -150.00 -170.05 -171.08 -171.29 . . 0 "[ . 1 . 2]"
173 . 1 109 VAL N 1 109 VAL CA 1 109 VAL CB 1 109 VAL CG1 -90.00 -30.00 -59.20 -68.68 -47.10 . . 0 "[ . 1 . 2]"
174 . 1 110 GLU N 1 110 GLU CA 1 110 GLU CB 1 110 GLU CG 30.00 90.00 65.11 61.17 74.80 . . 0 "[ . 1 . 2]"
175 . 1 118 MET N 1 118 MET CA 1 118 MET CB 1 118 MET CG -90.00 -30.00 -61.97 -68.96 -54.83 . . 0 "[ . 1 . 2]"
176 . 1 123 LEU N 1 123 LEU CA 1 123 LEU CB 1 123 LEU CG -90.00 -30.00 -70.07 -75.07 -65.81 . . 0 "[ . 1 . 2]"
177 . 1 125 VAL N 1 125 VAL CA 1 125 VAL CB 1 125 VAL CG1 150.00 -150.00 168.19 164.58 172.61 . . 0 "[ . 1 . 2]"
178 . 1 16 ILE N 1 16 ILE CA 1 16 ILE CB 1 16 ILE CG1 -90.00 -30.00 -66.11 -64.73 -65.31 . . 0 "[ . 1 . 2]"
179 . 1 48 ILE N 1 48 ILE CA 1 48 ILE CB 1 48 ILE CG1 -90.00 -30.00 -76.46 -83.77 -55.24 . . 0 "[ . 1 . 2]"
180 . 1 80 ILE N 1 80 ILE CA 1 80 ILE CB 1 80 ILE CG1 -90.00 -30.00 -59.90 -34.61 -52.41 . . 0 "[ . 1 . 2]"
181 . 1 128 ILE N 1 128 ILE CA 1 128 ILE CB 1 128 ILE CG1 -90.00 -30.00 -65.66 -61.77 -62.22 . . 0 "[ . 1 . 2]"
stop_
save_
save_dihedral_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 1
_TA_constraint_stats_list.Viol_count 1
_TA_constraint_stats_list.Viol_total 7.85
_TA_constraint_stats_list.Viol_max 0.39
_TA_constraint_stats_list.Viol_rms 0.09
_TA_constraint_stats_list.Viol_average_all_restraints 0.02
_TA_constraint_stats_list.Viol_average_violations_only 0.39
_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 2 GLU CA 1 2 GLU N 1 1 MET C 1 1 MET CA 170.00 -170.00 179.42 -173.23 -178.55 0.39 3 0 "[ . 1 . 2]"
stop_
save_
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