NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
530314 |
4a53   |
18041 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_4a53
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 118
_TA_constraint_stats_list.Viol_count 450
_TA_constraint_stats_list.Viol_total 1142.62
_TA_constraint_stats_list.Viol_max 0.58
_TA_constraint_stats_list.Viol_rms 0.07
_TA_constraint_stats_list.Viol_average_all_restraints 0.02
_TA_constraint_stats_list.Viol_average_violations_only 0.13
_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 5 MET C 1 6 SER N 1 6 SER CA 1 6 SER C -130.00 -50.00 -120.84 -120.93 -121.26 0.02 19 0 "[ . 1 . 2]"
2 . 1 6 SER N 1 6 SER CA 1 6 SER C 1 7 VAL N 109.00 161.00 152.08 145.55 161.04 0.04 3 0 "[ . 1 . 2]"
3 . 1 6 SER C 1 7 VAL N 1 7 VAL CA 1 7 VAL C -68.00 -48.00 -66.31 -68.00 -62.60 . . 0 "[ . 1 . 2]"
4 . 1 7 VAL N 1 7 VAL CA 1 7 VAL C 1 8 ALA N -48.00 -16.00 -30.75 -31.48 -31.75 . . 0 "[ . 1 . 2]"
5 . 1 7 VAL C 1 8 ALA N 1 8 ALA CA 1 8 ALA C -80.00 -54.00 -61.30 -61.47 -61.57 . . 0 "[ . 1 . 2]"
6 . 1 8 ALA N 1 8 ALA CA 1 8 ALA C 1 9 ASP N -46.00 -12.00 -29.83 -29.72 -30.00 . . 0 "[ . 1 . 2]"
7 . 1 8 ALA C 1 9 ASP N 1 9 ASP CA 1 9 ASP C -93.00 -53.00 -64.14 -63.79 -63.94 . . 0 "[ . 1 . 2]"
8 . 1 9 ASP N 1 9 ASP CA 1 9 ASP C 1 10 PHE N -54.00 2.00 -39.41 -40.24 -38.35 . . 0 "[ . 1 . 2]"
9 . 1 9 ASP C 1 10 PHE N 1 10 PHE CA 1 10 PHE C -98.00 -58.00 -73.89 -83.44 -68.67 . . 0 "[ . 1 . 2]"
10 . 1 10 PHE N 1 10 PHE CA 1 10 PHE C 1 11 TYR N -53.00 -11.00 -32.19 -36.92 -36.94 . . 0 "[ . 1 . 2]"
11 . 1 10 PHE C 1 11 TYR N 1 11 TYR CA 1 11 TYR C -140.00 -52.00 -66.74 -67.55 -67.88 . . 0 "[ . 1 . 2]"
12 . 1 11 TYR N 1 11 TYR CA 1 11 TYR C 1 12 GLY N 99.00 157.00 130.47 124.05 144.82 . . 0 "[ . 1 . 2]"
13 . 1 11 TYR C 1 12 GLY N 1 12 GLY CA 1 12 GLY C 79.00 105.00 84.78 84.22 83.81 . . 0 "[ . 1 . 2]"
14 . 1 12 GLY N 1 12 GLY CA 1 12 GLY C 1 13 SER N -26.00 6.00 1.30 -3.05 6.41 0.41 7 0 "[ . 1 . 2]"
15 . 1 12 GLY C 1 13 SER N 1 13 SER CA 1 13 SER C -87.00 -59.00 -87.19 -87.19 -87.20 0.31 8 0 "[ . 1 . 2]"
16 . 1 13 SER N 1 13 SER CA 1 13 SER C 1 14 ASN N 108.00 174.00 147.91 141.34 156.07 . . 0 "[ . 1 . 2]"
17 . 1 13 SER C 1 14 ASN N 1 14 ASN CA 1 14 ASN C -121.00 -75.00 -93.91 -94.02 -95.56 . . 0 "[ . 1 . 2]"
18 . 1 14 ASN N 1 14 ASN CA 1 14 ASN C 1 15 VAL N 115.00 149.00 114.86 114.80 114.80 0.21 8 0 "[ . 1 . 2]"
19 . 1 14 ASN C 1 15 VAL N 1 15 VAL CA 1 15 VAL C -148.00 -122.00 -130.46 -133.94 -127.62 . . 0 "[ . 1 . 2]"
20 . 1 15 VAL N 1 15 VAL CA 1 15 VAL C 1 16 GLU N 152.00 172.00 161.98 162.95 162.62 . . 0 "[ . 1 . 2]"
21 . 1 15 VAL C 1 16 GLU N 1 16 GLU CA 1 16 GLU C -157.00 -119.00 -118.66 -118.69 -118.73 0.50 9 0 "[ . 1 . 2]"
22 . 1 16 GLU N 1 16 GLU CA 1 16 GLU C 1 17 VAL N 116.00 146.00 145.59 141.60 146.13 0.13 4 0 "[ . 1 . 2]"
23 . 1 16 GLU C 1 17 VAL N 1 17 VAL CA 1 17 VAL C -137.00 -91.00 -133.48 -133.87 -134.00 . . 0 "[ . 1 . 2]"
24 . 1 17 VAL N 1 17 VAL CA 1 17 VAL C 1 18 LEU N 117.00 147.00 142.04 133.67 143.45 . . 0 "[ . 1 . 2]"
25 . 1 17 VAL C 1 18 LEU N 1 18 LEU CA 1 18 LEU C -120.00 -88.00 -94.87 -97.51 -89.74 . . 0 "[ . 1 . 2]"
26 . 1 18 LEU N 1 18 LEU CA 1 18 LEU C 1 19 LEU N 108.00 136.00 136.07 135.99 136.14 0.14 8 0 "[ . 1 . 2]"
27 . 1 18 LEU C 1 19 LEU N 1 19 LEU CA 1 19 LEU C -104.00 -58.00 -84.65 -84.62 -85.88 . . 0 "[ . 1 . 2]"
28 . 1 19 LEU N 1 19 LEU CA 1 19 LEU C 1 20 ASN N 118.00 -178.00 175.96 175.46 174.70 . . 0 "[ . 1 . 2]"
29 . 1 19 LEU C 1 20 ASN N 1 20 ASN CA 1 20 ASN C -74.00 -46.00 -57.65 -59.12 -56.48 . . 0 "[ . 1 . 2]"
30 . 1 20 ASN N 1 20 ASN CA 1 20 ASN C 1 21 ASN N -43.00 -15.00 -21.38 -22.62 -14.93 0.07 10 0 "[ . 1 . 2]"
31 . 1 20 ASN C 1 21 ASN N 1 21 ASN CA 1 21 ASN C -117.00 -79.00 -98.69 -103.08 -93.94 . . 0 "[ . 1 . 2]"
32 . 1 21 ASN N 1 21 ASN CA 1 21 ASN C 1 22 ASP N -15.00 35.00 25.24 25.34 24.84 . . 0 "[ . 1 . 2]"
33 . 1 21 ASN C 1 22 ASP N 1 22 ASP CA 1 22 ASP C 53.00 77.00 58.16 59.05 58.93 0.16 11 0 "[ . 1 . 2]"
34 . 1 22 ASP N 1 22 ASP CA 1 22 ASP C 1 23 SER N 0.00 36.00 26.04 25.63 27.03 . . 0 "[ . 1 . 2]"
35 . 1 22 ASP C 1 23 SER N 1 23 SER CA 1 23 SER C -109.00 -59.00 -99.03 -103.34 -93.78 . . 0 "[ . 1 . 2]"
36 . 1 23 SER N 1 23 SER CA 1 23 SER C 1 24 LYS N 133.00 159.00 137.01 132.90 145.88 0.10 11 0 "[ . 1 . 2]"
37 . 1 23 SER C 1 24 LYS N 1 24 LYS CA 1 24 LYS C -142.00 -110.00 -109.80 -109.83 -109.88 0.37 13 0 "[ . 1 . 2]"
38 . 1 24 LYS N 1 24 LYS CA 1 24 LYS C 1 25 ALA N 136.00 172.00 139.09 135.88 144.15 0.12 8 0 "[ . 1 . 2]"
39 . 1 24 LYS C 1 25 ALA N 1 25 ALA CA 1 25 ALA C -142.00 -112.00 -141.50 -142.14 -137.36 0.14 2 0 "[ . 1 . 2]"
40 . 1 25 ALA N 1 25 ALA CA 1 25 ALA C 1 26 ARG N 111.00 153.00 147.90 150.13 149.03 . . 0 "[ . 1 . 2]"
41 . 1 25 ALA C 1 26 ARG N 1 26 ARG CA 1 26 ARG C -145.00 -117.00 -137.10 -143.24 -124.86 . . 0 "[ . 1 . 2]"
42 . 1 26 ARG N 1 26 ARG CA 1 26 ARG C 1 27 GLY N 121.00 165.00 150.95 155.17 153.35 . . 0 "[ . 1 . 2]"
43 . 1 26 ARG C 1 27 GLY N 1 27 GLY CA 1 27 GLY C 179.00 -109.00 178.76 178.61 178.87 0.39 2 0 "[ . 1 . 2]"
44 . 1 27 GLY N 1 27 GLY CA 1 27 GLY C 1 28 VAL N 122.00 -172.00 -175.41 -177.92 -179.36 0.07 9 0 "[ . 1 . 2]"
45 . 1 27 GLY C 1 28 VAL N 1 28 VAL CA 1 28 VAL C -143.00 -87.00 -92.79 -93.10 -93.15 . . 0 "[ . 1 . 2]"
46 . 1 28 VAL N 1 28 VAL CA 1 28 VAL C 1 29 ILE N 116.00 156.00 135.41 125.92 143.26 . . 0 "[ . 1 . 2]"
47 . 1 28 VAL C 1 29 ILE N 1 29 ILE CA 1 29 ILE C -102.00 -62.00 -74.07 -65.56 -65.71 . . 0 "[ . 1 . 2]"
48 . 1 29 ILE N 1 29 ILE CA 1 29 ILE C 1 30 THR N 113.00 153.00 138.50 137.14 136.90 . . 0 "[ . 1 . 2]"
49 . 1 29 ILE C 1 30 THR N 1 30 THR CA 1 30 THR C -125.00 -79.00 -125.14 -125.23 -125.07 0.23 7 0 "[ . 1 . 2]"
50 . 1 30 THR N 1 30 THR CA 1 30 THR C 1 31 ASN N -36.00 2.00 -32.08 -16.11 -16.53 0.22 20 0 "[ . 1 . 2]"
51 . 1 30 THR C 1 31 ASN N 1 31 ASN CA 1 31 ASN C -172.00 -118.00 -142.11 -158.19 -158.31 . . 0 "[ . 1 . 2]"
52 . 1 31 ASN N 1 31 ASN CA 1 31 ASN C 1 32 PHE N 130.00 168.00 149.32 145.79 155.12 . . 0 "[ . 1 . 2]"
53 . 1 31 ASN C 1 32 PHE N 1 32 PHE CA 1 32 PHE C -149.00 -101.00 -149.11 -149.16 -149.03 0.16 19 0 "[ . 1 . 2]"
54 . 1 32 PHE N 1 32 PHE CA 1 32 PHE C 1 33 ASP N 113.00 143.00 131.70 127.48 140.54 . . 0 "[ . 1 . 2]"
55 . 1 32 PHE C 1 33 ASP N 1 33 ASP CA 1 33 ASP C -122.00 -90.00 -122.06 -122.13 -121.98 0.13 9 0 "[ . 1 . 2]"
56 . 1 33 ASP N 1 33 ASP CA 1 33 ASP C 1 34 SER N 94.00 130.00 122.06 123.16 122.75 . . 0 "[ . 1 . 2]"
57 . 1 35 SER C 1 36 ASN N 1 36 ASN CA 1 36 ASN C -124.00 -84.00 -123.53 -124.00 -124.02 0.10 13 0 "[ . 1 . 2]"
58 . 1 36 ASN N 1 36 ASN CA 1 36 ASN C 1 37 SER N -14.00 18.00 8.42 -0.87 16.47 . . 0 "[ . 1 . 2]"
59 . 1 36 ASN C 1 37 SER N 1 37 SER CA 1 37 SER C 46.00 66.00 50.51 52.11 51.88 . . 0 "[ . 1 . 2]"
60 . 1 37 SER N 1 37 SER CA 1 37 SER C 1 38 ILE N 35.00 67.00 67.01 67.10 67.07 0.16 16 0 "[ . 1 . 2]"
61 . 1 37 SER C 1 38 ILE N 1 38 ILE CA 1 38 ILE C -152.00 -108.00 -116.17 -120.86 -113.50 . . 0 "[ . 1 . 2]"
62 . 1 38 ILE N 1 38 ILE CA 1 38 ILE C 1 39 LEU N 122.00 168.00 133.16 132.46 132.20 . . 0 "[ . 1 . 2]"
63 . 1 38 ILE C 1 39 LEU N 1 39 LEU CA 1 39 LEU C -143.00 -109.00 -124.05 -126.60 -118.83 . . 0 "[ . 1 . 2]"
64 . 1 39 LEU N 1 39 LEU CA 1 39 LEU C 1 40 GLN N 120.00 144.00 124.84 122.78 129.25 . . 0 "[ . 1 . 2]"
65 . 1 39 LEU C 1 40 GLN N 1 40 GLN CA 1 40 GLN C -137.00 -97.00 -99.29 -96.91 -96.97 0.09 16 0 "[ . 1 . 2]"
66 . 1 40 GLN N 1 40 GLN CA 1 40 GLN C 1 41 LEU N 115.00 161.00 128.61 128.38 127.68 . . 0 "[ . 1 . 2]"
67 . 1 40 GLN C 1 41 LEU N 1 41 LEU CA 1 41 LEU C -151.00 -111.00 -110.99 -112.22 -110.80 0.20 13 0 "[ . 1 . 2]"
68 . 1 41 LEU N 1 41 LEU CA 1 41 LEU C 1 42 ARG N 120.00 160.00 121.37 126.00 125.55 0.06 3 0 "[ . 1 . 2]"
69 . 1 41 LEU C 1 42 ARG N 1 42 ARG CA 1 42 ARG C -116.00 -78.00 -100.53 -112.20 -95.17 . . 0 "[ . 1 . 2]"
70 . 1 42 ARG N 1 42 ARG CA 1 42 ARG C 1 43 LEU N 108.00 140.00 123.25 121.35 120.86 . . 0 "[ . 1 . 2]"
71 . 1 42 ARG C 1 43 LEU N 1 43 LEU CA 1 43 LEU C -102.00 -60.00 -102.06 -102.19 -101.85 0.19 18 0 "[ . 1 . 2]"
72 . 1 43 LEU N 1 43 LEU CA 1 43 LEU C 1 44 ALA N 103.00 173.00 151.66 145.74 158.69 . . 0 "[ . 1 . 2]"
73 . 1 44 ALA C 1 45 ASN N 1 45 ASN CA 1 45 ASN C -123.00 -79.00 -86.40 -86.90 -87.53 . . 0 "[ . 1 . 2]"
74 . 1 45 ASN N 1 45 ASN CA 1 45 ASN C 1 46 ASP N 3.00 31.00 29.72 28.14 26.84 0.08 6 0 "[ . 1 . 2]"
75 . 1 45 ASN C 1 46 ASP N 1 46 ASP CA 1 46 ASP C 53.00 81.00 59.69 57.82 61.65 . . 0 "[ . 1 . 2]"
76 . 1 46 ASP N 1 46 ASP CA 1 46 ASP C 1 47 SER N -2.00 32.00 28.44 29.04 28.20 . . 0 "[ . 1 . 2]"
77 . 1 46 ASP C 1 47 SER N 1 47 SER CA 1 47 SER C -132.00 -44.00 -121.59 -123.95 -118.71 . . 0 "[ . 1 . 2]"
78 . 1 47 SER N 1 47 SER CA 1 47 SER C 1 48 THR N 135.00 167.00 140.23 137.16 143.99 . . 0 "[ . 1 . 2]"
79 . 1 47 SER C 1 48 THR N 1 48 THR CA 1 48 THR C -138.00 -96.00 -129.37 -131.06 -131.82 . . 0 "[ . 1 . 2]"
80 . 1 48 THR N 1 48 THR CA 1 48 THR C 1 49 LYS N 113.00 149.00 144.53 146.63 146.48 . . 0 "[ . 1 . 2]"
81 . 1 48 THR C 1 49 LYS N 1 49 LYS CA 1 49 LYS C -144.00 -104.00 -143.70 -144.10 -140.76 0.10 5 0 "[ . 1 . 2]"
82 . 1 49 LYS N 1 49 LYS CA 1 49 LYS C 1 50 SER N 116.00 142.00 140.11 140.04 138.98 0.11 6 0 "[ . 1 . 2]"
83 . 1 49 LYS C 1 50 SER N 1 50 SER CA 1 50 SER C -122.00 -78.00 -102.98 -115.88 -96.54 . . 0 "[ . 1 . 2]"
84 . 1 50 SER N 1 50 SER CA 1 50 SER C 1 51 ILE N 111.00 141.00 120.59 120.11 119.73 . . 0 "[ . 1 . 2]"
85 . 1 50 SER C 1 51 ILE N 1 51 ILE CA 1 51 ILE C -139.00 -103.00 -129.18 -129.61 -129.90 . . 0 "[ . 1 . 2]"
86 . 1 51 ILE N 1 51 ILE CA 1 51 ILE C 1 52 VAL N 111.00 155.00 131.75 130.53 130.45 . . 0 "[ . 1 . 2]"
87 . 1 51 ILE C 1 52 VAL N 1 52 VAL CA 1 52 VAL C -101.00 -55.00 -73.62 -78.79 -71.63 . . 0 "[ . 1 . 2]"
88 . 1 52 VAL N 1 52 VAL CA 1 52 VAL C 1 53 THR N 116.00 172.00 136.78 136.35 136.27 . . 0 "[ . 1 . 2]"
89 . 1 52 VAL C 1 53 THR N 1 53 THR CA 1 53 THR C -74.00 -50.00 -63.81 -63.09 -63.26 . . 0 "[ . 1 . 2]"
90 . 1 53 THR N 1 53 THR CA 1 53 THR C 1 54 LYS N -49.00 -25.00 -24.59 -24.58 -24.59 0.58 10 0 "[ . 1 . 2]"
91 . 1 53 THR C 1 54 LYS N 1 54 LYS CA 1 54 LYS C -82.00 -48.00 -58.31 -61.14 -57.13 . . 0 "[ . 1 . 2]"
92 . 1 54 LYS N 1 54 LYS CA 1 54 LYS C 1 55 ASP N -40.00 -6.00 -25.24 -26.12 -24.72 . . 0 "[ . 1 . 2]"
93 . 1 54 LYS C 1 55 ASP N 1 55 ASP CA 1 55 ASP C -119.00 -85.00 -87.87 -88.73 -89.11 . . 0 "[ . 1 . 2]"
94 . 1 55 ASP N 1 55 ASP CA 1 55 ASP C 1 56 ILE N -14.00 20.00 10.34 8.42 13.06 . . 0 "[ . 1 . 2]"
95 . 1 55 ASP C 1 56 ILE N 1 56 ILE CA 1 56 ILE C -109.00 -65.00 -76.81 -76.13 -76.71 . . 0 "[ . 1 . 2]"
96 . 1 56 ILE N 1 56 ILE CA 1 56 ILE C 1 57 LYS N 113.00 143.00 112.96 112.89 113.01 0.11 15 0 "[ . 1 . 2]"
97 . 1 56 ILE C 1 57 LYS N 1 57 LYS CA 1 57 LYS C -110.00 -72.00 -81.46 -85.03 -79.37 . . 0 "[ . 1 . 2]"
98 . 1 57 LYS N 1 57 LYS CA 1 57 LYS C 1 58 ASP N -45.00 -1.00 -39.34 -39.77 -39.95 . . 0 "[ . 1 . 2]"
99 . 1 57 LYS C 1 58 ASP N 1 58 ASP CA 1 58 ASP C -170.00 -138.00 -152.76 -152.73 -153.10 . . 0 "[ . 1 . 2]"
100 . 1 58 ASP N 1 58 ASP CA 1 58 ASP C 1 59 LEU N 124.00 156.00 147.69 143.17 155.95 . . 0 "[ . 1 . 2]"
101 . 1 58 ASP C 1 59 LEU N 1 59 LEU CA 1 59 LEU C -152.00 -110.00 -127.84 -128.02 -128.34 . . 0 "[ . 1 . 2]"
102 . 1 59 LEU N 1 59 LEU CA 1 59 LEU C 1 60 ARG N 116.00 144.00 144.21 144.24 144.21 0.27 19 0 "[ . 1 . 2]"
103 . 1 59 LEU C 1 60 ARG N 1 60 ARG CA 1 60 ARG C -150.00 -100.00 -147.65 -149.08 -144.93 . . 0 "[ . 1 . 2]"
104 . 1 60 ARG N 1 60 ARG CA 1 60 ARG C 1 61 ILE N 123.00 159.00 158.63 154.65 159.21 0.21 16 0 "[ . 1 . 2]"
105 . 1 60 ARG C 1 61 ILE N 1 61 ILE CA 1 61 ILE C -115.00 -85.00 -112.88 -111.58 -112.40 0.08 9 0 "[ . 1 . 2]"
106 . 1 61 ILE N 1 61 ILE CA 1 61 ILE C 1 62 LEU N 102.00 130.00 130.03 129.94 130.12 0.12 1 0 "[ . 1 . 2]"
107 . 1 61 ILE C 1 62 LEU N 1 62 LEU CA 1 62 LEU C -95.00 -59.00 -83.65 -94.98 -67.42 . . 0 "[ . 1 . 2]"
108 . 1 62 LEU N 1 62 LEU CA 1 62 LEU C 1 63 PRO N 121.00 163.00 147.73 150.76 148.57 0.09 13 0 "[ . 1 . 2]"
109 . 1 67 ILE C 1 68 MET N 1 68 MET CA 1 68 MET C -114.40 -64.20 -94.14 -73.66 -85.10 0.07 3 0 "[ . 1 . 2]"
110 . 1 68 MET N 1 68 MET CA 1 68 MET C 1 69 PRO N 117.20 164.60 145.81 117.09 163.58 0.11 19 0 "[ . 1 . 2]"
111 . 1 84 LYS C 1 85 SER N 1 85 SER CA 1 85 SER C -74.00 -48.00 -65.31 -68.43 -61.51 . . 0 "[ . 1 . 2]"
112 . 1 85 SER N 1 85 SER CA 1 85 SER C 1 86 ALA N -40.00 -10.00 -32.79 -37.04 -27.81 . . 0 "[ . 1 . 2]"
113 . 1 85 SER C 1 86 ALA N 1 86 ALA CA 1 86 ALA C -101.00 -63.00 -67.12 -73.88 -62.96 0.04 6 0 "[ . 1 . 2]"
114 . 1 86 ALA N 1 86 ALA CA 1 86 ALA C 1 87 GLU N -37.00 11.00 -33.62 -37.10 -31.29 0.10 11 0 "[ . 1 . 2]"
115 . 1 97 MET C 1 98 ASP N 1 98 ASP CA 1 98 ASP C -117.00 -55.00 -97.09 -116.99 -84.12 . . 0 "[ . 1 . 2]"
116 . 1 98 ASP N 1 98 ASP CA 1 98 ASP C 1 99 CYS N 133.00 163.00 140.13 132.86 162.01 0.14 19 0 "[ . 1 . 2]"
117 . 1 100 ASP C 1 101 GLU N 1 101 GLU CA 1 101 GLU C -133.00 -101.00 -114.48 -112.54 -117.06 0.06 14 0 "[ . 1 . 2]"
118 . 1 101 GLU N 1 101 GLU CA 1 101 GLU C 1 102 GLU N 133.00 175.00 147.33 137.21 159.66 . . 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 50
_TA_constraint_stats_list.Viol_count 21
_TA_constraint_stats_list.Viol_total 152.65
_TA_constraint_stats_list.Viol_max 0.54
_TA_constraint_stats_list.Viol_rms 0.06
_TA_constraint_stats_list.Viol_average_all_restraints 0.01
_TA_constraint_stats_list.Viol_average_violations_only 0.36
_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 9 ASP N 1 9 ASP CA 1 9 ASP CB 1 9 ASP CG -90.00 -30.00 -67.50 -75.46 -65.61 . . 0 "[ . 1 . 2]"
2 . 1 10 PHE N 1 10 PHE CA 1 10 PHE CB 1 10 PHE CG -90.00 -30.00 -65.74 -63.12 -64.83 . . 0 "[ . 1 . 2]"
3 . 1 6 SER N 1 6 SER CA 1 6 SER CB 1 6 SER OG -90.00 -30.00 -57.79 -57.83 -58.23 . . 0 "[ . 1 . 2]"
4 . 1 15 VAL N 1 15 VAL CA 1 15 VAL CB 1 15 VAL CG1 -90.00 -30.00 -63.52 -64.02 -62.89 . . 0 "[ . 1 . 2]"
5 . 1 16 GLU N 1 16 GLU CA 1 16 GLU CB 1 16 GLU CG 150.00 -150.00 -178.02 179.54 -172.72 . . 0 "[ . 1 . 2]"
6 . 1 17 VAL N 1 17 VAL CA 1 17 VAL CB 1 17 VAL CG1 30.00 90.00 66.29 65.82 65.72 . . 0 "[ . 1 . 2]"
7 . 1 18 LEU N 1 18 LEU CA 1 18 LEU CB 1 18 LEU CG -90.00 -30.00 -51.62 -49.87 -55.17 . . 0 "[ . 1 . 2]"
8 . 1 18 LEU CA 1 18 LEU CB 1 18 LEU CG 1 18 LEU CD1 150.00 -150.00 -149.62 -149.66 -149.76 0.54 6 0 "[ . 1 . 2]"
9 . 1 19 LEU N 1 19 LEU CA 1 19 LEU CB 1 19 LEU CG -90.00 -30.00 -64.36 -64.53 -64.99 . . 0 "[ . 1 . 2]"
10 . 1 19 LEU CA 1 19 LEU CB 1 19 LEU CG 1 19 LEU CD1 150.00 -150.00 169.35 169.22 169.07 . . 0 "[ . 1 . 2]"
11 . 1 20 ASN N 1 20 ASN CA 1 20 ASN CB 1 20 ASN CG 30.00 90.00 57.62 58.81 58.76 . . 0 "[ . 1 . 2]"
12 . 1 21 ASN N 1 21 ASN CA 1 21 ASN CB 1 21 ASN CG 30.00 90.00 61.77 60.26 62.70 . . 0 "[ . 1 . 2]"
13 . 1 22 ASP N 1 22 ASP CA 1 22 ASP CB 1 22 ASP CG -90.00 90.00 -62.00 -63.98 -68.12 . . 0 "[ . 1 . 2]"
14 . 1 23 SER N 1 23 SER CA 1 23 SER CB 1 23 SER OG 30.00 90.00 67.98 60.96 74.72 . . 0 "[ . 1 . 2]"
15 . 1 26 ARG N 1 26 ARG CA 1 26 ARG CB 1 26 ARG CG -90.00 90.00 56.84 -62.03 60.47 . . 0 "[ . 1 . 2]"
16 . 1 28 VAL N 1 28 VAL CA 1 28 VAL CB 1 28 VAL CG1 150.00 -150.00 -177.65 -179.29 -174.66 . . 0 "[ . 1 . 2]"
17 . 1 29 ILE N 1 29 ILE CA 1 29 ILE CB 1 29 ILE CG1 -90.00 -30.00 -66.64 -71.59 -73.30 . . 0 "[ . 1 . 2]"
18 . 1 29 ILE CA 1 29 ILE CB 1 29 ILE CG1 1 29 ILE CD1 150.00 -150.00 165.06 161.68 161.64 . . 0 "[ . 1 . 2]"
19 . 1 30 THR N 1 30 THR CA 1 30 THR CB 1 30 THR OG1 30.00 90.00 52.87 51.15 54.26 . . 0 "[ . 1 . 2]"
20 . 1 31 ASN N 1 31 ASN CA 1 31 ASN CB 1 31 ASN CG 150.00 -150.00 -166.80 -169.80 -160.06 . . 0 "[ . 1 . 2]"
21 . 1 32 PHE N 1 32 PHE CA 1 32 PHE CB 1 32 PHE CG 150.00 -150.00 -171.00 -175.37 -168.16 . . 0 "[ . 1 . 2]"
22 . 1 33 ASP N 1 33 ASP CA 1 33 ASP CB 1 33 ASP CG 150.00 -150.00 -170.50 -172.14 -167.59 . . 0 "[ . 1 . 2]"
23 . 1 37 SER N 1 37 SER CA 1 37 SER CB 1 37 SER OG -90.00 90.00 -37.08 -90.10 76.46 0.10 9 0 "[ . 1 . 2]"
24 . 1 38 ILE N 1 38 ILE CA 1 38 ILE CB 1 38 ILE CG1 -90.00 -30.00 -54.67 -55.44 -53.86 . . 0 "[ . 1 . 2]"
25 . 1 38 ILE CA 1 38 ILE CB 1 38 ILE CG1 1 38 ILE CD1 -90.00 -30.00 -60.74 -60.68 -60.82 . . 0 "[ . 1 . 2]"
26 . 1 39 LEU N 1 39 LEU CA 1 39 LEU CB 1 39 LEU CG 150.00 -150.00 -174.28 -174.62 -174.81 . . 0 "[ . 1 . 2]"
27 . 1 39 LEU CA 1 39 LEU CB 1 39 LEU CG 1 39 LEU CD1 30.00 90.00 84.43 84.49 84.11 . . 0 "[ . 1 . 2]"
28 . 1 40 GLN N 1 40 GLN CA 1 40 GLN CB 1 40 GLN CG -90.00 -30.00 -71.79 -74.40 -75.29 . . 0 "[ . 1 . 2]"
29 . 1 41 LEU N 1 41 LEU CA 1 41 LEU CB 1 41 LEU CG -90.00 -30.00 -70.12 -86.52 -63.19 . . 0 "[ . 1 . 2]"
30 . 1 41 LEU CA 1 41 LEU CB 1 41 LEU CG 1 41 LEU CD1 150.00 -150.00 165.62 162.89 173.48 . . 0 "[ . 1 . 2]"
31 . 1 43 LEU N 1 43 LEU CA 1 43 LEU CB 1 43 LEU CG 150.00 -150.00 -172.69 178.01 177.09 . . 0 "[ . 1 . 2]"
32 . 1 43 LEU CA 1 43 LEU CB 1 43 LEU CG 1 43 LEU CD1 30.00 90.00 60.71 59.29 63.70 . . 0 "[ . 1 . 2]"
33 . 1 47 SER N 1 47 SER CA 1 47 SER CB 1 47 SER OG -90.00 -30.00 -62.92 -69.28 -60.44 . . 0 "[ . 1 . 2]"
34 . 1 48 THR N 1 48 THR CA 1 48 THR CB 1 48 THR OG1 150.00 -150.00 -179.63 -179.48 -179.58 . . 0 "[ . 1 . 2]"
35 . 1 50 SER N 1 50 SER CA 1 50 SER CB 1 50 SER OG 30.00 90.00 66.93 66.33 67.35 . . 0 "[ . 1 . 2]"
36 . 1 51 ILE N 1 51 ILE CA 1 51 ILE CB 1 51 ILE CG1 -90.00 -30.00 -59.71 -60.03 -59.16 . . 0 "[ . 1 . 2]"
37 . 1 51 ILE CA 1 51 ILE CB 1 51 ILE CG1 1 51 ILE CD1 150.00 -150.00 168.30 167.88 168.75 . . 0 "[ . 1 . 2]"
38 . 1 52 VAL N 1 52 VAL CA 1 52 VAL CB 1 52 VAL CG1 150.00 -150.00 -174.72 -175.24 -175.54 . . 0 "[ . 1 . 2]"
39 . 1 53 THR N 1 53 THR CA 1 53 THR CB 1 53 THR OG1 30.00 90.00 57.86 57.45 57.33 . . 0 "[ . 1 . 2]"
40 . 1 55 ASP N 1 55 ASP CA 1 55 ASP CB 1 55 ASP CG 30.00 90.00 59.47 58.90 59.98 . . 0 "[ . 1 . 2]"
41 . 1 56 ILE N 1 56 ILE CA 1 56 ILE CB 1 56 ILE CG1 -90.00 -30.00 -64.54 -64.51 -64.69 . . 0 "[ . 1 . 2]"
42 . 1 56 ILE CA 1 56 ILE CB 1 56 ILE CG1 1 56 ILE CD1 150.00 -150.00 173.88 174.04 173.29 . . 0 "[ . 1 . 2]"
43 . 1 57 LYS N 1 57 LYS CA 1 57 LYS CB 1 57 LYS CG 150.00 -150.00 -172.41 -172.90 -174.02 . . 0 "[ . 1 . 2]"
44 . 1 58 ASP N 1 58 ASP CA 1 58 ASP CB 1 58 ASP CG -90.00 -30.00 -70.41 -71.44 -67.26 . . 0 "[ . 1 . 2]"
45 . 1 59 LEU N 1 59 LEU CA 1 59 LEU CB 1 59 LEU CG -90.00 -30.00 -75.86 -75.39 -75.79 . . 0 "[ . 1 . 2]"
46 . 1 59 LEU CA 1 59 LEU CB 1 59 LEU CG 1 59 LEU CD1 150.00 -150.00 154.44 152.74 158.38 . . 0 "[ . 1 . 2]"
47 . 1 61 ILE N 1 61 ILE CA 1 61 ILE CB 1 61 ILE CG1 -90.00 -30.00 -58.75 -59.76 -56.16 . . 0 "[ . 1 . 2]"
48 . 1 61 ILE CA 1 61 ILE CB 1 61 ILE CG1 1 61 ILE CD1 150.00 -150.00 168.83 164.61 164.11 . . 0 "[ . 1 . 2]"
49 . 1 62 LEU N 1 62 LEU CA 1 62 LEU CB 1 62 LEU CG -90.00 -30.00 -61.28 -64.48 -57.86 . . 0 "[ . 1 . 2]"
50 . 1 62 LEU CA 1 62 LEU CB 1 62 LEU CG 1 62 LEU CD1 150.00 -150.00 166.68 162.75 173.27 . . 0 "[ . 1 . 2]"
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