NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
551569 |
2ln7   |
18152 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2ln7
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 189
_TA_constraint_stats_list.Viol_count 114
_TA_constraint_stats_list.Viol_total 2810.79
_TA_constraint_stats_list.Viol_max 4.30
_TA_constraint_stats_list.Viol_rms 0.28
_TA_constraint_stats_list.Viol_average_all_restraints 0.04
_TA_constraint_stats_list.Viol_average_violations_only 1.23
_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 11 LYS C 1 12 GLU N 1 12 GLU CA 1 12 GLU C -120.00 -60.00 -74.72 -107.31 -58.22 1.78 17 0 "[ . 1 . 2]"
2 . 1 12 GLU C 1 13 GLY N 1 13 GLY CA 1 13 GLY C 16.00 154.00 93.48 89.71 88.29 . . 0 "[ . 1 . 2]"
3 . 1 13 GLY N 1 13 GLY CA 1 13 GLY C 1 14 GLU N -89.00 91.00 11.17 9.80 9.17 . . 0 "[ . 1 . 2]"
4 . 1 15 LYS C 1 16 VAL N 1 16 VAL CA 1 16 VAL C 175.00 -101.00 -114.19 -109.81 -110.55 0.66 19 0 "[ . 1 . 2]"
5 . 1 17 ALA N 1 17 ALA CA 1 17 ALA C 1 18 MET N 133.00 173.00 160.76 160.32 158.63 . . 0 "[ . 1 . 2]"
6 . 1 17 ALA C 1 18 MET N 1 18 MET CA 1 18 MET C -179.00 -113.00 -123.02 -131.75 -116.51 . . 0 "[ . 1 . 2]"
7 . 1 18 MET N 1 18 MET CA 1 18 MET C 1 19 LEU N 100.00 178.00 138.35 147.10 143.00 . . 0 "[ . 1 . 2]"
8 . 1 18 MET C 1 19 LEU N 1 19 LEU CA 1 19 LEU C -178.00 -94.00 -104.46 -114.76 -93.95 0.05 12 0 "[ . 1 . 2]"
9 . 1 19 LEU N 1 19 LEU CA 1 19 LEU C 1 20 ASN N 110.00 158.00 122.64 123.29 122.56 . . 0 "[ . 1 . 2]"
10 . 1 19 LEU C 1 20 ASN N 1 20 ASN CA 1 20 ASN C -145.00 -85.00 -117.59 -120.36 -121.25 . . 0 "[ . 1 . 2]"
11 . 1 20 ASN N 1 20 ASN CA 1 20 ASN C 1 21 ILE N 97.00 163.00 130.04 124.01 137.73 . . 0 "[ . 1 . 2]"
12 . 1 20 ASN C 1 21 ILE N 1 21 ILE CA 1 21 ILE C 179.60 -53.20 -109.88 -106.77 -109.82 . . 0 "[ . 1 . 2]"
13 . 1 21 ILE N 1 21 ILE CA 1 21 ILE C 1 22 PRO N 85.70 166.70 112.54 90.67 119.68 . . 0 "[ . 1 . 2]"
14 . 1 22 PRO C 1 23 LYS N 1 23 LYS CA 1 23 LYS C -150.00 -30.00 -61.20 -59.47 -60.21 . . 0 "[ . 1 . 2]"
15 . 1 23 LYS N 1 23 LYS CA 1 23 LYS C 1 24 LEU N -74.00 -2.00 -40.17 -43.98 -44.93 . . 0 "[ . 1 . 2]"
16 . 1 23 LYS C 1 24 LEU N 1 24 LEU CA 1 24 LEU C -173.00 -35.00 -99.34 -103.61 -96.24 . . 0 "[ . 1 . 2]"
17 . 1 24 LEU N 1 24 LEU CA 1 24 LEU C 1 25 LYS N -90.00 60.00 2.30 -3.57 8.97 . . 0 "[ . 1 . 2]"
18 . 1 24 LEU C 1 25 LYS N 1 25 LYS CA 1 25 LYS C 37.00 77.00 47.41 52.87 50.40 . . 0 "[ . 1 . 2]"
19 . 1 25 LYS N 1 25 LYS CA 1 25 LYS C 1 26 LYS N 11.00 83.00 47.72 48.75 42.66 . . 0 "[ . 1 . 2]"
20 . 1 25 LYS C 1 26 LYS N 1 26 LYS CA 1 26 LYS C 175.00 -41.00 -129.81 -165.72 -107.65 . . 0 "[ . 1 . 2]"
21 . 1 26 LYS N 1 26 LYS CA 1 26 LYS C 1 27 LYS N 116.00 -178.00 162.09 155.23 152.44 2.81 8 0 "[ . 1 . 2]"
22 . 1 26 LYS C 1 27 LYS N 1 27 LYS CA 1 27 LYS C 150.60 -78.40 -140.09 -158.76 -125.37 . . 0 "[ . 1 . 2]"
23 . 1 27 LYS N 1 27 LYS CA 1 27 LYS C 1 28 PHE N 121.30 -177.30 145.97 145.06 144.06 . . 0 "[ . 1 . 2]"
24 . 1 27 LYS C 1 28 PHE N 1 28 PHE CA 1 28 PHE C 175.90 -96.90 -138.17 -154.23 -126.27 . . 0 "[ . 1 . 2]"
25 . 1 28 PHE N 1 28 PHE CA 1 28 PHE C 1 29 SER N 100.10 168.50 148.44 145.47 142.38 . . 0 "[ . 1 . 2]"
26 . 1 28 PHE C 1 29 SER N 1 29 SER CA 1 29 SER C 168.00 0.00 -94.01 -103.54 -67.32 . . 0 "[ . 1 . 2]"
27 . 1 29 SER N 1 29 SER CA 1 29 SER C 1 30 ILE N 114.00 156.00 119.64 129.18 124.82 1.76 16 0 "[ . 1 . 2]"
28 . 1 29 SER C 1 30 ILE N 1 30 ILE CA 1 30 ILE C -176.40 -71.00 -91.80 -103.23 -103.63 . . 0 "[ . 1 . 2]"
29 . 1 30 ILE N 1 30 ILE CA 1 30 ILE C 1 31 TYR N 87.60 -171.80 122.51 113.92 127.28 . . 0 "[ . 1 . 2]"
30 . 1 30 ILE C 1 31 TYR N 1 31 TYR CA 1 31 TYR C 171.70 -79.70 -104.75 -103.76 -106.06 . . 0 "[ . 1 . 2]"
31 . 1 31 TYR N 1 31 TYR CA 1 31 TYR C 1 32 TRP N 97.70 -166.30 141.52 135.04 150.31 . . 0 "[ . 1 . 2]"
32 . 1 31 TYR C 1 32 TRP N 1 32 TRP CA 1 32 TRP C 148.80 -61.60 -61.22 -70.29 -59.10 2.50 7 0 "[ . 1 . 2]"
33 . 1 32 TRP N 1 32 TRP CA 1 32 TRP C 1 33 GLY N 87.60 -172.80 126.88 117.31 133.05 . . 0 "[ . 1 . 2]"
34 . 1 33 GLY C 1 34 ALA N 1 34 ALA CA 1 34 ALA C 140.00 -40.00 -134.84 -111.33 -118.01 . . 0 "[ . 1 . 2]"
35 . 1 34 ALA N 1 34 ALA CA 1 34 ALA C 1 35 ASP N 79.00 -131.00 93.85 97.92 94.36 1.14 14 0 "[ . 1 . 2]"
36 . 1 34 ALA C 1 35 ASP N 1 35 ASP CA 1 35 ASP C -103.00 -43.00 -94.22 -103.82 -77.16 0.82 14 0 "[ . 1 . 2]"
37 . 1 35 ASP N 1 35 ASP CA 1 35 ASP C 1 36 ASP N 28.00 -122.00 119.72 95.51 149.19 . . 0 "[ . 1 . 2]"
38 . 1 35 ASP C 1 36 ASP N 1 36 ASP CA 1 36 ASP C -89.40 -34.40 -77.79 -78.67 -81.12 0.09 11 0 "[ . 1 . 2]"
39 . 1 36 ASP N 1 36 ASP CA 1 36 ASP C 1 37 ALA N -85.40 4.60 -17.33 -45.31 -1.81 . . 0 "[ . 1 . 2]"
40 . 1 36 ASP C 1 37 ALA N 1 37 ALA CA 1 37 ALA C -84.40 -44.40 -66.36 -59.51 -59.86 1.24 7 0 "[ . 1 . 2]"
41 . 1 37 ALA N 1 37 ALA CA 1 37 ALA C 1 38 THR N -68.60 -8.60 -40.42 -29.97 -36.18 . . 0 "[ . 1 . 2]"
42 . 1 37 ALA C 1 38 THR N 1 38 THR CA 1 38 THR C -109.30 -34.10 -86.12 -104.36 -109.07 1.22 4 0 "[ . 1 . 2]"
43 . 1 42 GLY N 1 42 GLY CA 1 42 GLY C 1 43 VAL N -54.30 64.90 -22.84 13.57 -4.59 1.95 11 0 "[ . 1 . 2]"
44 . 1 42 GLY C 1 43 VAL N 1 43 VAL CA 1 43 VAL C 177.00 -75.00 -121.45 -96.93 -110.69 . . 0 "[ . 1 . 2]"
45 . 1 43 VAL N 1 43 VAL CA 1 43 VAL C 1 44 GLY N 93.00 165.00 105.80 92.10 135.44 0.90 8 0 "[ . 1 . 2]"
46 . 1 43 VAL C 1 44 GLY N 1 44 GLY CA 1 44 GLY C 132.00 -30.00 -129.58 -129.68 -132.04 . . 0 "[ . 1 . 2]"
47 . 1 44 GLY N 1 44 GLY CA 1 44 GLY C 1 45 MET N 85.00 -173.00 154.49 167.28 161.02 0.20 5 0 "[ . 1 . 2]"
48 . 1 44 GLY C 1 45 MET N 1 45 MET CA 1 45 MET C 170.00 -4.00 -97.20 -108.19 -87.93 . . 0 "[ . 1 . 2]"
49 . 1 45 MET N 1 45 MET CA 1 45 MET C 1 46 PHE N 81.00 177.00 134.77 125.58 146.97 . . 0 "[ . 1 . 2]"
50 . 1 45 MET C 1 46 PHE N 1 46 PHE CA 1 46 PHE C -157.00 -13.00 -70.51 -77.69 -63.06 . . 0 "[ . 1 . 2]"
51 . 1 46 PHE N 1 46 PHE CA 1 46 PHE C 1 47 VAL N 99.00 159.00 135.71 120.59 145.95 . . 0 "[ . 1 . 2]"
52 . 1 47 VAL C 1 48 SER N 1 48 SER CA 1 48 SER C 131.00 -1.00 -162.65 -170.90 -150.50 . . 0 "[ . 1 . 2]"
53 . 1 48 SER N 1 48 SER CA 1 48 SER C 1 49 ASP N 148.00 -172.00 171.68 171.80 169.86 . . 0 "[ . 1 . 2]"
54 . 1 48 SER C 1 49 ASP N 1 49 ASP CA 1 49 ASP C -132.80 -24.60 -68.59 -89.28 -59.21 . . 0 "[ . 1 . 2]"
55 . 1 49 ASP N 1 49 ASP CA 1 49 ASP C 1 50 VAL N -64.30 15.50 -19.98 -10.20 -10.67 . . 0 "[ . 1 . 2]"
56 . 1 49 ASP C 1 50 VAL N 1 50 VAL CA 1 50 VAL C -149.30 -84.90 -102.31 -132.27 -83.92 0.98 18 0 "[ . 1 . 2]"
57 . 1 50 VAL N 1 50 VAL CA 1 50 VAL C 1 51 THR N -40.70 45.30 -27.74 -30.06 -31.79 0.92 19 0 "[ . 1 . 2]"
58 . 1 50 VAL C 1 51 THR N 1 51 THR CA 1 51 THR C 156.70 -77.70 -85.02 -83.07 -84.95 1.52 17 0 "[ . 1 . 2]"
59 . 1 51 THR N 1 51 THR CA 1 51 THR C 1 52 THR N 116.90 -174.70 145.91 139.70 138.27 . . 0 "[ . 1 . 2]"
60 . 1 51 THR C 1 52 THR N 1 52 THR CA 1 52 THR C 143.80 -9.80 -144.16 -160.08 -131.00 . . 0 "[ . 1 . 2]"
61 . 1 52 THR N 1 52 THR CA 1 52 THR C 1 53 THR N 134.40 -173.60 170.87 177.20 175.45 . . 0 "[ . 1 . 2]"
62 . 1 52 THR C 1 53 THR N 1 53 THR CA 1 53 THR C -153.00 -21.00 -91.50 -102.94 -83.11 . . 0 "[ . 1 . 2]"
63 . 1 53 THR N 1 53 THR CA 1 53 THR C 1 54 PRO N 64.00 -116.00 156.48 159.87 158.99 . . 0 "[ . 1 . 2]"
64 . 1 54 PRO C 1 55 SER N 1 55 SER CA 1 55 SER C -152.30 -21.30 -115.10 -127.46 -102.40 . . 0 "[ . 1 . 2]"
65 . 1 55 SER N 1 55 SER CA 1 55 SER C 1 56 GLY N -91.70 45.10 -4.08 -1.76 -2.10 . . 0 "[ . 1 . 2]"
66 . 1 58 GLY C 1 59 HIS N 1 59 HIS CA 1 59 HIS C -148.20 -58.80 -81.69 -80.08 -81.36 . . 0 "[ . 1 . 2]"
67 . 1 59 HIS N 1 59 HIS CA 1 59 HIS C 1 60 THR N 89.50 169.30 111.96 111.87 110.21 . . 0 "[ . 1 . 2]"
68 . 1 59 HIS C 1 60 THR N 1 60 THR CA 1 60 THR C 174.30 -46.90 -107.08 -104.28 -105.48 . . 0 "[ . 1 . 2]"
69 . 1 60 THR N 1 60 THR CA 1 60 THR C 1 61 VAL N 99.30 167.30 123.49 126.50 125.10 . . 0 "[ . 1 . 2]"
70 . 1 60 THR C 1 61 VAL N 1 61 VAL CA 1 61 VAL C -160.10 -83.70 -116.09 -119.50 -106.24 . . 0 "[ . 1 . 2]"
71 . 1 61 VAL N 1 61 VAL CA 1 61 VAL C 1 62 LEU N 90.40 -178.80 128.69 124.81 132.84 . . 0 "[ . 1 . 2]"
72 . 1 61 VAL C 1 62 LEU N 1 62 LEU CA 1 62 LEU C -159.30 -81.50 -112.92 -111.19 -111.25 . . 0 "[ . 1 . 2]"
73 . 1 62 LEU N 1 62 LEU CA 1 62 LEU C 1 63 SER N 99.20 178.20 143.88 140.56 139.65 . . 0 "[ . 1 . 2]"
74 . 1 62 LEU C 1 63 SER N 1 63 SER CA 1 63 SER C -177.00 -83.40 -128.48 -140.87 -112.89 . . 0 "[ . 1 . 2]"
75 . 1 63 SER N 1 63 SER CA 1 63 SER C 1 64 GLY N 108.40 -177.00 141.76 135.63 134.16 . . 0 "[ . 1 . 2]"
76 . 1 71 THR C 1 72 ASP N 1 72 ASP CA 1 72 ASP C -81.70 -41.70 -61.30 -65.86 -55.56 . . 0 "[ . 1 . 2]"
77 . 1 72 ASP N 1 72 ASP CA 1 72 ASP C 1 73 LEU N -63.30 -23.30 -38.31 -47.84 -24.82 . . 0 "[ . 1 . 2]"
78 . 1 72 ASP C 1 73 LEU N 1 73 LEU CA 1 73 LEU C -83.50 -43.50 -62.81 -62.72 -62.90 . . 0 "[ . 1 . 2]"
79 . 1 73 LEU N 1 73 LEU CA 1 73 LEU C 1 74 GLY N -73.30 -13.30 -37.66 -45.55 -13.37 . . 0 "[ . 1 . 2]"
80 . 1 73 LEU C 1 74 GLY N 1 74 GLY CA 1 74 GLY C -92.90 -36.90 -75.53 -68.51 -75.62 . . 0 "[ . 1 . 2]"
81 . 1 74 GLY N 1 74 GLY CA 1 74 GLY C 1 75 GLN N -64.50 -10.50 -30.62 -50.53 -15.55 . . 0 "[ . 1 . 2]"
82 . 1 74 GLY C 1 75 GLN N 1 75 GLN CA 1 75 GLN C -143.50 -24.10 -72.59 -66.24 -67.05 . . 0 "[ . 1 . 2]"
83 . 1 75 GLN N 1 75 GLN CA 1 75 GLN C 1 76 LEU N -68.10 8.90 -38.47 -42.52 -43.42 . . 0 "[ . 1 . 2]"
84 . 1 75 GLN C 1 76 LEU N 1 76 LEU CA 1 76 LEU C -150.00 -90.00 -99.25 -136.13 -88.37 1.63 9 0 "[ . 1 . 2]"
85 . 1 76 LEU N 1 76 LEU CA 1 76 LEU C 1 77 LYS N 40.00 120.00 95.73 98.02 92.95 . . 0 "[ . 1 . 2]"
86 . 1 76 LEU C 1 77 LYS N 1 77 LYS CA 1 77 LYS C 172.50 -37.30 -179.09 170.96 -164.29 1.54 15 0 "[ . 1 . 2]"
87 . 1 77 LYS N 1 77 LYS CA 1 77 LYS C 1 78 GLU N 122.00 -169.20 143.81 129.86 155.58 . . 0 "[ . 1 . 2]"
88 . 1 77 LYS C 1 78 GLU N 1 78 GLU CA 1 78 GLU C -78.30 -38.30 -74.55 -73.65 -74.68 1.83 13 0 "[ . 1 . 2]"
89 . 1 78 GLU N 1 78 GLU CA 1 78 GLU C 1 79 LYS N -71.50 -10.70 -15.21 -31.73 -10.46 0.24 11 0 "[ . 1 . 2]"
90 . 1 78 GLU C 1 79 LYS N 1 79 LYS CA 1 79 LYS C -87.00 -39.00 -80.67 -83.17 -83.59 0.98 18 0 "[ . 1 . 2]"
91 . 1 79 LYS N 1 79 LYS CA 1 79 LYS C 1 80 ASP N -58.00 -18.00 -15.06 -16.36 -13.70 4.30 10 0 "[ . 1 . 2]"
92 . 1 80 ASP C 1 81 THR N 1 81 THR CA 1 81 THR C 148.90 -79.70 -140.59 -150.01 -133.25 . . 0 "[ . 1 . 2]"
93 . 1 81 THR N 1 81 THR CA 1 81 THR C 1 82 LEU N 107.40 -164.80 129.64 111.05 149.87 . . 0 "[ . 1 . 2]"
94 . 1 81 THR C 1 82 LEU N 1 82 LEU CA 1 82 LEU C 156.80 -88.00 -105.55 -99.65 -109.23 0.23 5 0 "[ . 1 . 2]"
95 . 1 82 LEU N 1 82 LEU CA 1 82 LEU C 1 83 VAL N 106.00 174.60 127.45 128.10 126.60 . . 0 "[ . 1 . 2]"
96 . 1 82 LEU C 1 83 VAL N 1 83 VAL CA 1 83 VAL C 177.50 -93.30 -109.27 -118.31 -100.47 . . 0 "[ . 1 . 2]"
97 . 1 83 VAL N 1 83 VAL CA 1 83 VAL C 1 84 LEU N 101.40 170.00 122.53 130.32 127.08 . . 0 "[ . 1 . 2]"
98 . 1 83 VAL C 1 84 LEU N 1 84 LEU CA 1 84 LEU C 170.90 -71.70 -107.03 -113.79 -94.98 . . 0 "[ . 1 . 2]"
99 . 1 84 LEU N 1 84 LEU CA 1 84 LEU C 1 85 GLU N 93.70 175.90 130.26 121.59 137.78 . . 0 "[ . 1 . 2]"
100 . 1 84 LEU C 1 85 GLU N 1 85 GLU CA 1 85 GLU C -166.90 -65.70 -104.79 -104.70 -105.44 . . 0 "[ . 1 . 2]"
101 . 1 85 GLU N 1 85 GLU CA 1 85 GLU C 1 86 TYR N 96.40 168.00 119.56 113.70 125.10 . . 0 "[ . 1 . 2]"
102 . 1 85 GLU C 1 86 TYR N 1 86 TYR CA 1 86 TYR C -164.00 -104.60 -146.71 -153.19 -140.49 . . 0 "[ . 1 . 2]"
103 . 1 86 TYR N 1 86 TYR CA 1 86 TYR C 1 87 ASP N 97.70 151.30 132.18 129.38 127.67 . . 0 "[ . 1 . 2]"
104 . 1 87 ASP N 1 87 ASP CA 1 87 ASP C 1 88 ASN CA 20.00 60.00 47.36 40.48 54.40 . . 0 "[ . 1 . 2]"
105 . 1 88 ASN C 1 89 LYS N 1 89 LYS CA 1 89 LYS C 154.00 -50.00 -114.10 -115.20 -116.26 . . 0 "[ . 1 . 2]"
106 . 1 89 LYS N 1 89 LYS CA 1 89 LYS C 1 90 THR N 109.00 -173.00 146.09 144.34 143.72 . . 0 "[ . 1 . 2]"
107 . 1 89 LYS C 1 90 THR N 1 90 THR CA 1 90 THR C -176.30 -64.50 -114.21 -139.25 -107.67 . . 0 "[ . 1 . 2]"
108 . 1 90 THR N 1 90 THR CA 1 90 THR C 1 91 TYR N 89.10 165.90 122.41 111.84 126.92 . . 0 "[ . 1 . 2]"
109 . 1 90 THR C 1 91 TYR N 1 91 TYR CA 1 91 TYR C -177.10 -69.90 -105.09 -113.60 -95.17 . . 0 "[ . 1 . 2]"
110 . 1 91 TYR N 1 91 TYR CA 1 91 TYR C 1 92 THR N 95.00 177.80 133.43 134.83 132.87 . . 0 "[ . 1 . 2]"
111 . 1 91 TYR C 1 92 THR N 1 92 THR CA 1 92 THR C 176.20 -50.00 -102.73 -111.87 -94.95 . . 0 "[ . 1 . 2]"
112 . 1 92 THR N 1 92 THR CA 1 92 THR C 1 93 TYR N 106.10 172.50 113.77 119.95 119.01 . . 0 "[ . 1 . 2]"
113 . 1 92 THR C 1 93 TYR N 1 93 TYR CA 1 93 TYR C 155.60 -72.20 -108.46 -113.27 -95.09 . . 0 "[ . 1 . 2]"
114 . 1 93 TYR N 1 93 TYR CA 1 93 TYR C 1 94 GLU N 100.00 -160.80 154.32 144.27 165.13 . . 0 "[ . 1 . 2]"
115 . 1 93 TYR C 1 94 GLU N 1 94 GLU CA 1 94 GLU C -165.60 -103.20 -130.61 -133.79 -136.85 . . 0 "[ . 1 . 2]"
116 . 1 94 GLU N 1 94 GLU CA 1 94 GLU C 1 95 ILE N 76.00 -170.80 138.43 137.23 134.10 . . 0 "[ . 1 . 2]"
117 . 1 94 GLU C 1 95 ILE N 1 95 ILE CA 1 95 ILE C -120.60 -19.40 -65.36 -64.38 -65.52 . . 0 "[ . 1 . 2]"
118 . 1 95 ILE N 1 95 ILE CA 1 95 ILE C 1 96 GLN N 105.60 158.00 120.07 114.59 124.97 . . 0 "[ . 1 . 2]"
119 . 1 96 GLN C 1 97 LYS N 1 97 LYS CA 1 97 LYS C -174.00 -120.00 -148.36 -150.46 -152.72 . . 0 "[ . 1 . 2]"
120 . 1 97 LYS N 1 97 LYS CA 1 97 LYS C 1 98 ILE N 121.00 161.00 140.92 140.99 140.08 . . 0 "[ . 1 . 2]"
121 . 1 97 LYS C 1 98 ILE N 1 98 ILE CA 1 98 ILE C -174.10 -64.10 -117.04 -122.62 -108.04 . . 0 "[ . 1 . 2]"
122 . 1 98 ILE N 1 98 ILE CA 1 98 ILE C 1 99 TRP N 100.80 178.60 131.36 130.82 130.58 . . 0 "[ . 1 . 2]"
123 . 1 98 ILE C 1 99 TRP N 1 99 TRP CA 1 99 TRP C 172.70 -84.90 -152.83 -161.87 -144.06 . . 0 "[ . 1 . 2]"
124 . 1 99 TRP N 1 99 TRP CA 1 99 TRP C 1 100 ILE N 92.00 -148.60 -177.78 178.68 -174.55 . . 0 "[ . 1 . 2]"
125 . 1 99 TRP C 1 100 ILE N 1 100 ILE CA 1 100 ILE C 157.00 -11.00 -127.39 -128.69 -129.31 . . 0 "[ . 1 . 2]"
126 . 1 100 ILE N 1 100 ILE CA 1 100 ILE C 1 101 THR N 89.00 173.00 132.45 126.89 138.85 . . 0 "[ . 1 . 2]"
127 . 1 100 ILE C 1 101 THR N 1 101 THR CA 1 101 THR C 162.70 -54.50 -135.59 -146.06 -127.16 . . 0 "[ . 1 . 2]"
128 . 1 101 THR N 1 101 THR CA 1 101 THR C 1 102 HIS N 105.10 -162.50 171.37 160.33 -171.12 . . 0 "[ . 1 . 2]"
129 . 1 101 THR C 1 102 HIS N 1 102 HIS CA 1 102 HIS C -144.60 -25.20 -71.02 -72.41 -72.97 . . 0 "[ . 1 . 2]"
130 . 1 102 HIS N 1 102 HIS CA 1 102 HIS C 1 103 ALA N 93.60 -153.40 155.58 147.83 171.95 . . 0 "[ . 1 . 2]"
131 . 1 102 HIS C 1 103 ALA N 1 103 ALA CA 1 103 ALA C -88.10 -38.90 -67.60 -67.56 -69.53 . . 0 "[ . 1 . 2]"
132 . 1 103 ALA N 1 103 ALA CA 1 103 ALA C 1 104 ASP N -59.30 8.10 -17.71 -36.44 8.58 0.48 5 0 "[ . 1 . 2]"
133 . 1 103 ALA C 1 104 ASP N 1 104 ASP CA 1 104 ASP C -136.60 -23.80 -95.82 -94.28 -97.47 . . 0 "[ . 1 . 2]"
134 . 1 104 ASP N 1 104 ASP CA 1 104 ASP C 1 105 ASP N -99.00 38.20 13.80 -33.34 36.53 . . 0 "[ . 1 . 2]"
135 . 1 104 ASP C 1 105 ASP N 1 105 ASP CA 1 105 ASP C -109.40 -36.60 -81.91 -96.44 -40.13 . . 0 "[ . 1 . 2]"
136 . 1 105 ASP N 1 105 ASP CA 1 105 ASP C 1 106 ARG N 36.80 -152.20 92.96 60.55 102.01 . . 0 "[ . 1 . 2]"
137 . 1 105 ASP C 1 106 ARG N 1 106 ARG CA 1 106 ARG C -116.00 -32.00 -66.82 -70.91 -72.62 . . 0 "[ . 1 . 2]"
138 . 1 106 ARG N 1 106 ARG CA 1 106 ARG C 1 107 THR N -90.00 18.00 -28.21 -37.92 -18.39 . . 0 "[ . 1 . 2]"
139 . 1 107 THR C 1 108 VAL N 1 108 VAL CA 1 108 VAL C -129.50 -9.50 -106.31 -113.46 -95.82 . . 0 "[ . 1 . 2]"
140 . 1 108 VAL N 1 108 VAL CA 1 108 VAL C 1 109 ILE N -80.40 -2.00 -14.52 -24.04 -4.83 . . 0 "[ . 1 . 2]"
141 . 1 109 ILE C 1 110 ILE N 1 110 ILE CA 1 110 ILE C -160.00 -80.00 -85.11 -79.42 -79.52 2.28 19 0 "[ . 1 . 2]"
142 . 1 110 ILE C 1 111 LYS N 1 111 LYS CA 1 111 LYS C 173.00 -7.00 -99.86 -87.27 -92.53 . . 0 "[ . 1 . 2]"
143 . 1 111 LYS N 1 111 LYS CA 1 111 LYS C 1 112 LYS N 98.00 176.00 146.56 134.51 158.94 . . 0 "[ . 1 . 2]"
144 . 1 111 LYS C 1 112 LYS N 1 112 LYS CA 1 112 LYS C 162.80 -77.80 -129.06 -116.09 -121.42 . . 0 "[ . 1 . 2]"
145 . 1 112 LYS N 1 112 LYS CA 1 112 LYS C 1 113 GLU N 110.80 -166.60 147.03 130.59 126.61 . . 0 "[ . 1 . 2]"
146 . 1 113 GLU C 1 114 GLU N 1 114 GLU CA 1 114 GLU C 179.10 -87.30 -140.08 -162.23 -125.93 . . 0 "[ . 1 . 2]"
147 . 1 114 GLU N 1 114 GLU CA 1 114 GLU C 1 115 PRO N 43.80 -152.80 163.12 165.72 164.16 . . 0 "[ . 1 . 2]"
148 . 1 115 PRO C 1 116 ILE N 1 116 ILE CA 1 116 ILE C -151.20 -93.00 -124.64 -131.33 -115.50 . . 0 "[ . 1 . 2]"
149 . 1 116 ILE N 1 116 ILE CA 1 116 ILE C 1 117 LEU N 87.40 -170.40 133.55 131.43 130.47 . . 0 "[ . 1 . 2]"
150 . 1 116 ILE C 1 117 LEU N 1 117 LEU CA 1 117 LEU C -173.10 -66.70 -107.16 -112.44 -102.40 . . 0 "[ . 1 . 2]"
151 . 1 117 LEU N 1 117 LEU CA 1 117 LEU C 1 118 THR N 107.00 147.00 120.29 119.65 118.79 . . 0 "[ . 1 . 2]"
152 . 1 117 LEU C 1 118 THR N 1 118 THR CA 1 118 THR C -146.70 -82.90 -116.85 -122.75 -111.95 . . 0 "[ . 1 . 2]"
153 . 1 118 THR N 1 118 THR CA 1 118 THR C 1 119 LEU N 97.80 154.40 120.88 125.11 124.31 . . 0 "[ . 1 . 2]"
154 . 1 118 THR C 1 119 LEU N 1 119 LEU CA 1 119 LEU C -165.70 -78.10 -108.56 -120.11 -100.85 . . 0 "[ . 1 . 2]"
155 . 1 119 LEU N 1 119 LEU CA 1 119 LEU C 1 120 THR N 108.40 158.00 123.93 124.55 122.70 . . 0 "[ . 1 . 2]"
156 . 1 119 LEU C 1 120 THR N 1 120 THR CA 1 120 THR C -174.40 -68.80 -116.82 -120.54 -120.83 . . 0 "[ . 1 . 2]"
157 . 1 120 THR N 1 120 THR CA 1 120 THR C 1 121 THR N 109.30 177.30 121.51 108.83 137.35 0.47 14 0 "[ . 1 . 2]"
158 . 1 120 THR C 1 121 THR N 1 121 THR CA 1 121 THR C 177.40 -87.20 -136.42 -144.81 -150.75 . . 0 "[ . 1 . 2]"
159 . 1 121 THR N 1 121 THR CA 1 121 THR C 1 122 CYS N 84.80 -163.80 167.57 -170.04 -179.11 . . 0 "[ . 1 . 2]"
160 . 1 124 PRO C 1 125 PHE N 1 125 PHE CA 1 125 PHE C -123.00 -15.00 -65.47 -118.06 -48.54 . . 0 "[ . 1 . 2]"
161 . 1 125 PHE N 1 125 PHE CA 1 125 PHE C 1 126 ASP N -83.00 19.00 -30.77 -50.77 -8.90 . . 0 "[ . 1 . 2]"
162 . 1 125 PHE C 1 126 ASP N 1 126 ASP CA 1 126 ASP C -143.00 -35.00 -83.44 -131.92 -37.67 . . 0 "[ . 1 . 2]"
163 . 1 126 ASP N 1 126 ASP CA 1 126 ASP C 1 127 TYR N -77.00 49.00 -23.18 -65.44 26.63 . . 0 "[ . 1 . 2]"
164 . 1 126 ASP C 1 127 TYR N 1 127 TYR CA 1 127 TYR C -122.00 -38.00 -76.40 -71.66 -81.70 . . 0 "[ . 1 . 2]"
165 . 1 128 ILE N 1 128 ILE CA 1 128 ILE C 1 129 GLY N 80.00 176.00 100.83 78.05 129.19 1.95 15 0 "[ . 1 . 2]"
166 . 1 129 GLY C 1 130 ASP N 1 130 ASP CA 1 130 ASP C -146.30 -16.30 -113.22 -141.54 -27.39 . . 0 "[ . 1 . 2]"
167 . 1 130 ASP N 1 130 ASP CA 1 130 ASP C 1 131 ALA N 97.70 167.30 109.81 99.16 136.52 . . 0 "[ . 1 . 2]"
168 . 1 132 PRO C 1 133 ASP N 1 133 ASP CA 1 133 ASP C 143.00 -55.00 -126.90 -107.86 -109.56 . . 0 "[ . 1 . 2]"
169 . 1 133 ASP N 1 133 ASP CA 1 133 ASP C 1 134 ARG N 115.00 -179.00 139.82 143.54 140.28 0.31 15 0 "[ . 1 . 2]"
170 . 1 133 ASP C 1 134 ARG N 1 134 ARG CA 1 134 ARG C 177.00 -99.00 -109.67 -126.40 -98.27 0.73 12 0 "[ . 1 . 2]"
171 . 1 134 ARG N 1 134 ARG CA 1 134 ARG C 1 135 TYR N 104.00 170.00 137.68 119.42 144.42 . . 0 "[ . 1 . 2]"
172 . 1 134 ARG C 1 135 TYR N 1 135 TYR CA 1 135 TYR C 170.20 -31.20 -74.41 -70.12 -72.92 . . 0 "[ . 1 . 2]"
173 . 1 135 TYR N 1 135 TYR CA 1 135 TYR C 1 136 ILE N 87.90 158.70 131.00 123.28 141.86 . . 0 "[ . 1 . 2]"
174 . 1 135 TYR C 1 136 ILE N 1 136 ILE CA 1 136 ILE C -151.80 -34.00 -118.91 -112.91 -115.21 . . 0 "[ . 1 . 2]"
175 . 1 136 ILE N 1 136 ILE CA 1 136 ILE C 1 137 ILE N 103.70 148.90 119.09 110.94 128.52 . . 0 "[ . 1 . 2]"
176 . 1 136 ILE C 1 137 ILE N 1 137 ILE CA 1 137 ILE C 162.60 -59.00 -106.31 -103.04 -105.24 . . 0 "[ . 1 . 2]"
177 . 1 137 ILE N 1 137 ILE CA 1 137 ILE C 1 138 GLU N 107.50 170.70 110.30 111.53 110.32 0.46 19 0 "[ . 1 . 2]"
178 . 1 137 ILE C 1 138 GLU N 1 138 GLU CA 1 138 GLU C 177.10 -72.10 -93.58 -99.03 -88.30 . . 0 "[ . 1 . 2]"
179 . 1 138 GLU N 1 138 GLU CA 1 138 GLU C 1 139 ALA N 89.70 -179.90 137.98 139.34 138.48 . . 0 "[ . 1 . 2]"
180 . 1 138 GLU C 1 139 ALA N 1 139 ALA CA 1 139 ALA C 174.80 -87.80 -146.74 -153.54 -135.46 . . 0 "[ . 1 . 2]"
181 . 1 139 ALA N 1 139 ALA CA 1 139 ALA C 1 140 LYS N 92.80 -160.80 146.13 137.30 153.53 . . 0 "[ . 1 . 2]"
182 . 1 139 ALA C 1 140 LYS N 1 140 LYS CA 1 140 LYS C 173.40 -70.20 -116.60 -112.54 -114.43 . . 0 "[ . 1 . 2]"
183 . 1 140 LYS N 1 140 LYS CA 1 140 LYS C 1 141 LEU N 101.60 174.40 151.64 139.85 161.28 . . 0 "[ . 1 . 2]"
184 . 1 140 LYS C 1 141 LEU N 1 141 LEU CA 1 141 LEU C -107.00 -41.00 -76.74 -75.50 -77.06 . . 0 "[ . 1 . 2]"
185 . 1 141 LEU N 1 141 LEU CA 1 141 LEU C 1 142 THR N 116.00 156.00 120.65 122.59 122.53 1.13 19 0 "[ . 1 . 2]"
186 . 1 143 GLY C 1 144 SER N 1 144 SER CA 1 144 SER C 178.00 -80.00 -145.32 -158.15 -135.14 . . 0 "[ . 1 . 2]"
187 . 1 144 SER N 1 144 SER CA 1 144 SER C 1 145 TYR N 96.00 -168.00 149.23 158.08 152.96 . . 0 "[ . 1 . 2]"
188 . 1 144 SER C 1 145 TYR N 1 145 TYR CA 1 145 TYR C 160.40 -64.00 -134.47 -153.99 -118.74 . . 0 "[ . 1 . 2]"
189 . 1 145 TYR N 1 145 TYR CA 1 145 TYR C 1 146 SER N 74.20 176.60 145.66 101.60 160.75 . . 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 16
_TA_constraint_stats_list.Viol_count 10
_TA_constraint_stats_list.Viol_total 195.62
_TA_constraint_stats_list.Viol_max 1.90
_TA_constraint_stats_list.Viol_rms 0.20
_TA_constraint_stats_list.Viol_average_all_restraints 0.03
_TA_constraint_stats_list.Viol_average_violations_only 0.98
_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 20 ASN N 1 20 ASN CA 1 20 ASN CB 1 20 ASN CG 150.00 -150.00 -167.55 155.67 -149.36 0.64 9 0 "[ . 1 . 2]"
2 . 1 23 LYS N 1 23 LYS CA 1 23 LYS CB 1 23 LYS CG 150.00 -150.00 -171.53 -176.20 -177.11 . . 0 "[ . 1 . 2]"
3 . 1 24 LEU N 1 24 LEU CA 1 24 LEU CB 1 24 LEU CG -90.00 -30.00 -68.29 -73.86 -57.58 . . 0 "[ . 1 . 2]"
4 . 1 32 TRP N 1 32 TRP CA 1 32 TRP CB 1 32 TRP CG 150.00 -150.00 -172.77 -173.54 -176.48 . . 0 "[ . 1 . 2]"
5 . 1 45 MET N 1 45 MET CA 1 45 MET CB 1 45 MET CG 150.00 -150.00 -158.22 171.29 -148.12 1.88 8 0 "[ . 1 . 2]"
6 . 1 46 PHE N 1 46 PHE CA 1 46 PHE CB 1 46 PHE CG 150.00 -150.00 -156.92 -173.62 -148.69 1.31 12 0 "[ . 1 . 2]"
7 . 1 49 ASP N 1 49 ASP CA 1 49 ASP CB 1 49 ASP CG 150.00 -150.00 -168.98 -167.88 -168.19 . . 0 "[ . 1 . 2]"
8 . 1 59 HIS N 1 59 HIS CA 1 59 HIS CB 1 59 HIS CG 150.00 -150.00 -166.96 -172.15 -163.43 . . 0 "[ . 1 . 2]"
9 . 1 75 GLN N 1 75 GLN CA 1 75 GLN CB 1 75 GLN CG -90.00 -30.00 -71.58 -68.20 -69.43 . . 0 "[ . 1 . 2]"
10 . 1 77 LYS N 1 77 LYS CA 1 77 LYS CB 1 77 LYS CG 30.00 90.00 56.18 30.91 88.14 . . 0 "[ . 1 . 2]"
11 . 1 82 LEU N 1 82 LEU CA 1 82 LEU CB 1 82 LEU CG -90.00 -30.00 -50.55 -47.60 -49.75 . . 0 "[ . 1 . 2]"
12 . 1 105 ASP N 1 105 ASP CA 1 105 ASP CB 1 105 ASP CG 150.00 -150.00 -165.19 174.76 -154.37 . . 0 "[ . 1 . 2]"
13 . 1 106 ARG N 1 106 ARG CA 1 106 ARG CB 1 106 ARG CG 30.00 90.00 59.41 62.51 59.60 . . 0 "[ . 1 . 2]"
14 . 1 117 LEU N 1 117 LEU CA 1 117 LEU CB 1 117 LEU CG 150.00 -150.00 177.68 177.14 176.90 . . 0 "[ . 1 . 2]"
15 . 1 125 PHE N 1 125 PHE CA 1 125 PHE CB 1 125 PHE CG 30.00 90.00 71.59 87.80 81.10 1.90 20 0 "[ . 1 . 2]"
16 . 1 141 LEU N 1 141 LEU CA 1 141 LEU CB 1 141 LEU CG 150.00 -150.00 -177.79 175.21 -159.02 . . 0 "[ . 1 . 2]"
stop_
save_
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