NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
406286 |
1xhs   |
6448 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1xhs
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 111
_TA_constraint_stats_list.Viol_count 127
_TA_constraint_stats_list.Viol_total 2093.24
_TA_constraint_stats_list.Viol_max 9.08
_TA_constraint_stats_list.Viol_rms 0.72
_TA_constraint_stats_list.Viol_average_all_restraints 0.19
_TA_constraint_stats_list.Viol_average_violations_only 1.65
_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 GLY C 1 15 ASN N 1 15 ASN CA 1 15 ASN C -180.00 100.00 -144.38 72.65 -101.94 . . 0 "[ . 1]"
2 . 1 24 LEU C 1 25 LEU N 1 25 LEU CA 1 25 LEU C -165.00 85.00 -74.26 -66.68 -70.05 . . 0 "[ . 1]"
3 . 1 37 SER C 1 38 LEU N 1 38 LEU CA 1 38 LEU C -165.00 80.00 -116.08 -101.80 -102.84 . . 0 "[ . 1]"
4 . 1 40 HIS C 1 41 TYR N 1 41 TYR CA 1 41 TYR C -80.00 -160.00 -150.44 -175.05 -82.54 3.54 1 0 "[ . 1]"
5 . 1 84 PRO C 1 85 TYR N 1 85 TYR CA 1 85 TYR C -175.00 95.00 -104.75 -99.05 -101.81 . . 0 "[ . 1]"
6 . 1 93 TYR C 1 94 GLN N 1 94 GLN CA 1 94 GLN C -160.00 75.00 -108.92 -108.03 -117.96 . . 0 "[ . 1]"
7 . 1 94 GLN C 1 95 ARG N 1 95 ARG CA 1 95 ARG C -170.00 90.00 -132.16 66.92 -83.03 . . 0 "[ . 1]"
8 . 1 96 PRO C 1 97 VAL N 1 97 VAL CA 1 97 VAL C -170.00 90.00 -97.07 -145.89 54.20 . . 0 "[ . 1]"
9 . 1 97 VAL C 1 98 ASP N 1 98 ASP CA 1 98 ASP C -60.00 180.00 -65.88 -178.46 -42.84 4.93 2 0 "[ . 1]"
10 . 1 1 MET H1 1 1 MET N 1 1 MET CA 1 1 MET C -180.00 -70.00 -177.89 179.73 -172.49 0.27 3 0 "[ . 1]"
11 . 1 1 MET C 1 2 ARG N 1 2 ARG CA 1 2 ARG C -180.00 -70.00 -117.27 -141.88 -87.98 . . 0 "[ . 1]"
12 . 1 1 MET N 1 1 MET CA 1 1 MET C 1 2 ARG N 60.00 180.00 161.17 144.08 176.32 . . 0 "[ . 1]"
13 . 1 2 ARG C 1 3 ILE N 1 3 ILE CA 1 3 ILE C -170.00 -70.00 -134.68 -130.53 -136.93 . . 0 "[ . 1]"
14 . 1 2 ARG N 1 2 ARG CA 1 2 ARG C 1 3 ILE N 60.00 180.00 135.60 124.24 146.90 . . 0 "[ . 1]"
15 . 1 3 ILE C 1 4 PHE N 1 4 PHE CA 1 4 PHE C -165.00 -75.00 -93.66 -103.31 -86.49 . . 0 "[ . 1]"
16 . 1 3 ILE N 1 3 ILE CA 1 3 ILE C 1 4 PHE N 60.00 180.00 146.42 139.66 151.24 . . 0 "[ . 1]"
17 . 1 4 PHE C 1 5 VAL N 1 5 VAL CA 1 5 VAL C -165.00 -75.00 -93.78 -102.31 -90.27 . . 0 "[ . 1]"
18 . 1 4 PHE N 1 4 PHE CA 1 4 PHE C 1 5 VAL N 60.00 180.00 115.06 109.64 127.51 . . 0 "[ . 1]"
19 . 1 5 VAL N 1 5 VAL CA 1 5 VAL C 1 6 TYR N 60.00 180.00 127.26 106.96 106.37 . . 0 "[ . 1]"
20 . 1 7 GLY C 1 8 SER N 1 8 SER CA 1 8 SER C -75.00 -165.00 -3.12 -76.04 62.81 1.04 10 0 "[ . 1]"
21 . 1 9 LEU C 1 10 ARG N 1 10 ARG CA 1 10 ARG C -80.00 -160.00 -64.20 -63.80 -66.64 0.57 10 0 "[ . 1]"
22 . 1 15 ASN C 1 16 SER N 1 16 SER CA 1 16 SER C -75.00 -165.00 -118.26 -75.55 -164.13 0.87 7 0 "[ . 1]"
23 . 1 16 SER C 1 17 HIS N 1 17 HIS CA 1 17 HIS C -70.00 -170.00 -62.76 -71.57 -47.01 1.57 8 0 "[ . 1]"
24 . 1 21 ASN C 1 22 ALA N 1 22 ALA CA 1 22 ALA C -180.00 110.00 -72.31 177.58 43.06 2.42 10 0 "[ . 1]"
25 . 1 26 GLY C 1 27 ASP N 1 27 ASP CA 1 27 ASP C -180.00 110.00 -74.37 -70.37 -74.53 . . 0 "[ . 1]"
26 . 1 27 ASP C 1 28 PHE N 1 28 PHE CA 1 28 PHE C -180.00 110.00 -149.69 -141.26 -151.07 . . 0 "[ . 1]"
27 . 1 28 PHE C 1 29 SER N 1 29 SER CA 1 29 SER C -170.00 -70.00 -88.84 -86.08 -87.59 . . 0 "[ . 1]"
28 . 1 29 SER C 1 30 ILE N 1 30 ILE CA 1 30 ILE C -165.00 -75.00 -113.07 -103.44 -111.95 . . 0 "[ . 1]"
29 . 1 29 SER N 1 29 SER CA 1 29 SER C 1 30 ILE N 60.00 180.00 129.33 122.95 137.66 . . 0 "[ . 1]"
30 . 1 30 ILE C 1 31 ASP N 1 31 ASP CA 1 31 ASP C -180.00 -70.00 -89.74 -102.28 -82.80 . . 0 "[ . 1]"
31 . 1 31 ASP N 1 31 ASP CA 1 31 ASP C 1 32 ASN N 60.00 180.00 158.18 151.71 165.65 . . 0 "[ . 1]"
32 . 1 30 ILE N 1 30 ILE CA 1 30 ILE C 1 31 ASP N 60.00 180.00 133.60 130.01 126.37 . . 0 "[ . 1]"
33 . 1 32 ASN C 1 33 TYR N 1 33 TYR CA 1 33 TYR C -180.00 -70.00 -135.73 -133.04 -134.67 . . 0 "[ . 1]"
34 . 1 33 TYR C 1 34 GLN N 1 34 GLN CA 1 34 GLN C -180.00 -70.00 -123.98 -123.97 -126.31 . . 0 "[ . 1]"
35 . 1 33 TYR N 1 33 TYR CA 1 33 TYR C 1 34 GLN N 60.00 180.00 152.43 162.07 157.79 . . 0 "[ . 1]"
36 . 1 34 GLN C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -170.00 -70.00 -114.84 -123.40 -103.44 . . 0 "[ . 1]"
37 . 1 34 GLN N 1 34 GLN CA 1 34 GLN C 1 35 LEU N 60.00 180.00 153.54 144.64 160.67 . . 0 "[ . 1]"
38 . 1 35 LEU C 1 36 TYR N 1 36 TYR CA 1 36 TYR C -165.00 -75.00 -100.47 -92.14 -96.72 . . 0 "[ . 1]"
39 . 1 35 LEU N 1 35 LEU CA 1 35 LEU C 1 36 TYR N 60.00 180.00 132.09 125.94 139.33 . . 0 "[ . 1]"
40 . 1 36 TYR C 1 37 SER N 1 37 SER CA 1 37 SER C -175.00 -70.00 -116.54 -121.79 -122.93 . . 0 "[ . 1]"
41 . 1 36 TYR N 1 36 TYR CA 1 36 TYR C 1 37 SER N 60.00 180.00 141.03 128.62 156.61 . . 0 "[ . 1]"
42 . 1 37 SER N 1 37 SER CA 1 37 SER C 1 38 LEU N 60.00 180.00 111.69 96.87 128.49 . . 0 "[ . 1]"
43 . 1 43 GLY C 1 44 ALA N 1 44 ALA CA 1 44 ALA C -175.00 -70.00 -133.87 -110.84 -123.79 . . 0 "[ . 1]"
44 . 1 44 ALA C 1 45 VAL N 1 45 VAL CA 1 45 VAL C -170.00 -70.00 -149.41 -146.28 -147.82 . . 0 "[ . 1]"
45 . 1 44 ALA N 1 44 ALA CA 1 44 ALA C 1 45 VAL N 60.00 180.00 149.47 144.18 142.33 . . 0 "[ . 1]"
46 . 1 45 VAL N 1 45 VAL CA 1 45 VAL C 1 46 PRO N 60.00 180.00 163.43 160.35 167.09 . . 0 "[ . 1]"
47 . 1 48 ASN C 1 49 GLY N 1 49 GLY CA 1 49 GLY C -180.00 -70.00 -176.22 178.35 -158.87 1.65 7 0 "[ . 1]"
48 . 1 49 GLY C 1 50 THR N 1 50 THR CA 1 50 THR C -180.00 -70.00 -115.95 -109.30 -109.88 . . 0 "[ . 1]"
49 . 1 49 GLY N 1 49 GLY CA 1 49 GLY C 1 50 THR N 60.00 180.00 170.97 163.80 -178.24 1.76 3 0 "[ . 1]"
50 . 1 50 THR C 1 51 VAL N 1 51 VAL CA 1 51 VAL C -165.00 -75.00 -87.33 -107.01 -82.38 . . 0 "[ . 1]"
51 . 1 50 THR N 1 50 THR CA 1 50 THR C 1 51 VAL N 60.00 180.00 107.27 100.15 119.89 . . 0 "[ . 1]"
52 . 1 51 VAL C 1 52 HIS N 1 52 HIS CA 1 52 HIS C -175.00 -70.00 -78.69 -77.94 -78.93 0.84 3 0 "[ . 1]"
53 . 1 52 HIS N 1 52 HIS CA 1 52 HIS C 1 53 GLY N 60.00 180.00 86.65 56.27 119.96 3.73 2 0 "[ . 1]"
54 . 1 51 VAL N 1 51 VAL CA 1 51 VAL C 1 52 HIS N 60.00 180.00 112.15 117.75 114.58 . . 0 "[ . 1]"
55 . 1 53 GLY C 1 54 GLU N 1 54 GLU CA 1 54 GLU C -180.00 -70.00 -116.91 -121.04 -125.06 . . 0 "[ . 1]"
56 . 1 54 GLU C 1 55 VAL N 1 55 VAL CA 1 55 VAL C -180.00 -70.00 -90.02 -93.99 -106.79 . . 0 "[ . 1]"
57 . 1 54 GLU N 1 54 GLU CA 1 54 GLU C 1 55 VAL N 60.00 180.00 123.83 107.25 140.92 . . 0 "[ . 1]"
58 . 1 55 VAL C 1 56 TYR N 1 56 TYR CA 1 56 TYR C -160.00 -80.00 -120.30 -123.38 -124.74 . . 0 "[ . 1]"
59 . 1 55 VAL N 1 55 VAL CA 1 55 VAL C 1 56 TYR N 60.00 180.00 122.31 116.98 130.59 . . 0 "[ . 1]"
60 . 1 56 TYR C 1 57 ARG N 1 57 ARG CA 1 57 ARG C -165.00 -75.00 -111.39 -106.87 -108.04 . . 0 "[ . 1]"
61 . 1 56 TYR N 1 56 TYR CA 1 56 TYR C 1 57 ARG N 60.00 180.00 152.35 146.07 159.38 . . 0 "[ . 1]"
62 . 1 57 ARG N 1 57 ARG CA 1 57 ARG C 1 58 ILE N 60.00 180.00 117.61 104.46 131.93 . . 0 "[ . 1]"
63 . 1 58 ILE C 1 59 ASP N 1 59 ASP CA 1 59 ASP C -50.00 170.00 -52.31 -52.11 -52.60 3.74 10 0 "[ . 1]"
64 . 1 59 ASP C 1 60 ASN N 1 60 ASN CA 1 60 ASN C -65.00 -30.00 -60.92 -60.03 -63.38 1.65 10 0 "[ . 1]"
65 . 1 60 ASN C 1 61 ALA N 1 61 ALA CA 1 61 ALA C -70.00 -40.00 -65.93 -69.80 -62.09 . . 0 "[ . 1]"
66 . 1 60 ASN N 1 60 ASN CA 1 60 ASN C 1 61 ALA N -75.00 5.00 -42.46 -41.43 -41.90 . . 0 "[ . 1]"
67 . 1 61 ALA C 1 62 THR N 1 62 THR CA 1 62 THR C -55.00 -30.00 -56.46 -56.43 -56.82 2.97 9 0 "[ . 1]"
68 . 1 61 ALA N 1 61 ALA CA 1 61 ALA C 1 62 THR N -75.00 5.00 -35.75 -34.61 -36.99 . . 0 "[ . 1]"
69 . 1 62 THR C 1 63 LEU N 1 63 LEU CA 1 63 LEU C -65.00 -30.00 -66.84 -67.99 -65.48 2.99 7 0 "[ . 1]"
70 . 1 62 THR N 1 62 THR CA 1 62 THR C 1 63 LEU N -75.00 5.00 -35.70 -40.44 -29.54 . . 0 "[ . 1]"
71 . 1 63 LEU C 1 64 ALA N 1 64 ALA CA 1 64 ALA C -65.00 -30.00 -60.65 -66.01 -56.56 1.01 6 0 "[ . 1]"
72 . 1 63 LEU N 1 63 LEU CA 1 63 LEU C 1 64 ALA N -75.00 5.00 -49.46 -53.49 -42.13 . . 0 "[ . 1]"
73 . 1 64 ALA C 1 65 GLU N 1 65 GLU CA 1 65 GLU C -75.00 -45.00 -73.20 -76.15 -67.54 1.15 7 0 "[ . 1]"
74 . 1 64 ALA N 1 64 ALA CA 1 64 ALA C 1 65 GLU N -75.00 5.00 -28.56 -32.40 -21.05 . . 0 "[ . 1]"
75 . 1 65 GLU C 1 66 LEU N 1 66 LEU CA 1 66 LEU C -75.00 -50.00 -63.01 -66.15 -60.40 . . 0 "[ . 1]"
76 . 1 65 GLU N 1 65 GLU CA 1 65 GLU C 1 66 LEU N -75.00 5.00 -48.13 -43.11 -46.97 . . 0 "[ . 1]"
77 . 1 66 LEU C 1 67 ASP N 1 67 ASP CA 1 67 ASP C -100.00 -30.00 -60.82 -67.45 -55.07 . . 0 "[ . 1]"
78 . 1 66 LEU N 1 66 LEU CA 1 66 LEU C 1 67 ASP N -75.00 5.00 -41.21 -47.70 -34.73 . . 0 "[ . 1]"
79 . 1 67 ASP C 1 68 ALA N 1 68 ALA CA 1 68 ALA C -70.00 -35.00 -62.63 -58.13 -62.15 0.67 9 0 "[ . 1]"
80 . 1 67 ASP N 1 67 ASP CA 1 67 ASP C 1 68 ALA N -75.00 5.00 -50.52 -45.43 -48.38 . . 0 "[ . 1]"
81 . 1 68 ALA C 1 69 LEU N 1 69 LEU CA 1 69 LEU C -85.00 -60.00 -83.79 -86.57 -70.79 1.57 7 0 "[ . 1]"
82 . 1 68 ALA N 1 68 ALA CA 1 68 ALA C 1 69 LEU N -75.00 5.00 -26.39 -32.57 -8.96 . . 0 "[ . 1]"
83 . 1 69 LEU C 1 70 ARG N 1 70 ARG CA 1 70 ARG C -85.00 -60.00 -84.33 -86.68 -75.08 1.68 2 0 "[ . 1]"
84 . 1 69 LEU N 1 69 LEU CA 1 69 LEU C 1 70 ARG N -75.00 5.00 -49.62 -58.11 -33.10 . . 0 "[ . 1]"
85 . 1 70 ARG C 1 71 THR N 1 71 THR CA 1 71 THR C -175.00 95.00 -120.85 98.14 -95.63 3.40 5 0 "[ . 1]"
86 . 1 70 ARG N 1 70 ARG CA 1 70 ARG C 1 71 THR N -75.00 5.00 -31.93 -3.19 -40.74 2.14 5 0 "[ . 1]"
87 . 1 75 GLU C 1 76 TYR N 1 76 TYR CA 1 76 TYR C -165.00 85.00 -130.69 -122.50 -131.24 . . 0 "[ . 1]"
88 . 1 77 ALA C 1 78 ARG N 1 78 ARG CA 1 78 ARG C -180.00 100.00 -86.60 -102.33 -74.43 . . 0 "[ . 1]"
89 . 1 78 ARG C 1 79 GLN N 1 79 GLN CA 1 79 GLN C -165.00 80.00 -109.17 -135.09 -103.18 . . 0 "[ . 1]"
90 . 1 79 GLN C 1 80 LEU N 1 80 LEU CA 1 80 LEU C -180.00 110.00 -88.34 -119.44 -76.79 . . 0 "[ . 1]"
91 . 1 80 LEU C 1 81 ILE N 1 81 ILE CA 1 81 ILE C -160.00 75.00 -108.79 -107.09 -108.57 . . 0 "[ . 1]"
92 . 1 82 GLN C 1 83 THR N 1 83 THR CA 1 83 THR C -180.00 110.00 -100.87 -122.11 -93.67 . . 0 "[ . 1]"
93 . 1 86 GLY C 1 87 SER N 1 87 SER CA 1 87 SER C -65.00 -175.00 -80.36 -65.22 -65.75 5.50 10 1 "[ . +]"
94 . 1 87 SER C 1 88 ALA N 1 88 ALA CA 1 88 ALA C -175.00 -70.00 -121.40 -147.47 -104.71 . . 0 "[ . 1]"
95 . 1 88 ALA C 1 89 TRP N 1 89 TRP CA 1 89 TRP C -180.00 -70.00 -83.37 -79.25 -82.01 . . 0 "[ . 1]"
96 . 1 88 ALA N 1 88 ALA CA 1 88 ALA C 1 89 TRP N 60.00 180.00 148.00 150.52 148.68 . . 0 "[ . 1]"
97 . 1 89 TRP C 1 90 MET N 1 90 MET CA 1 90 MET C -170.00 -70.00 -108.65 -109.13 -110.85 . . 0 "[ . 1]"
98 . 1 89 TRP N 1 89 TRP CA 1 89 TRP C 1 90 MET N 60.00 180.00 123.27 120.08 127.25 . . 0 "[ . 1]"
99 . 1 90 MET C 1 91 TYR N 1 91 TYR CA 1 91 TYR C -180.00 105.00 -102.85 -127.69 -83.66 . . 0 "[ . 1]"
100 . 1 90 MET N 1 90 MET CA 1 90 MET C 1 91 TYR N 60.00 180.00 132.30 113.11 170.28 . . 0 "[ . 1]"
101 . 1 91 TYR C 1 92 VAL N 1 92 VAL CA 1 92 VAL C -170.00 90.00 -95.33 -81.15 -93.21 . . 0 "[ . 1]"
102 . 1 92 VAL C 1 93 TYR N 1 93 TYR CA 1 93 TYR C -75.00 -165.00 -56.88 -75.29 -46.34 0.29 4 0 "[ . 1]"
103 . 1 100 LEU C 1 101 LYS N 1 101 LYS CA 1 101 LYS C -180.00 -70.00 -95.77 -76.99 -88.78 . . 0 "[ . 1]"
104 . 1 101 LYS N 1 101 LYS CA 1 101 LYS C 1 102 LEU N 60.00 180.00 126.69 143.96 141.95 . . 0 "[ . 1]"
105 . 1 101 LYS C 1 102 LEU N 1 102 LEU CA 1 102 LEU C -180.00 -70.00 -97.16 -110.16 -117.24 . . 0 "[ . 1]"
106 . 1 102 LEU C 1 103 ILE N 1 103 ILE CA 1 103 ILE C -170.00 -70.00 -100.74 -99.73 -101.49 . . 0 "[ . 1]"
107 . 1 102 LEU N 1 102 LEU CA 1 102 LEU C 1 103 ILE N 60.00 180.00 124.39 107.78 143.59 . . 0 "[ . 1]"
108 . 1 103 ILE C 1 104 GLU N 1 104 GLU CA 1 104 GLU C -65.00 -175.00 -65.70 -66.02 -66.79 2.37 10 0 "[ . 1]"
109 . 1 103 ILE N 1 103 ILE CA 1 103 ILE C 1 104 GLU N 60.00 180.00 93.62 91.92 89.02 . . 0 "[ . 1]"
110 . 1 104 GLU C 1 105 SER N 1 105 SER CA 1 105 SER C -70.00 -170.00 -94.90 -163.89 -69.40 9.08 8 3 "[ . *+ -]"
111 . 1 106 GLY C 1 107 ASP N 1 107 ASP CA 1 107 ASP C -170.00 90.00 -113.96 -142.02 -94.91 . . 0 "[ . 1]"
stop_
save_
save_distance_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 100
_TA_constraint_stats_list.Viol_count 37
_TA_constraint_stats_list.Viol_total 423.24
_TA_constraint_stats_list.Viol_max 3.81
_TA_constraint_stats_list.Viol_rms 0.29
_TA_constraint_stats_list.Viol_average_all_restraints 0.04
_TA_constraint_stats_list.Viol_average_violations_only 1.14
_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 1 MET C 1 2 ARG N 1 2 ARG CA 1 2 ARG C -155.92 -75.92 -117.27 -141.88 -87.98 . . 0 "[ . 1]"
2 . 1 2 ARG N 1 2 ARG CA 1 2 ARG C 1 3 ILE N 94.90 -165.10 135.60 124.24 146.90 . . 0 "[ . 1]"
3 . 1 2 ARG C 1 3 ILE N 1 3 ILE CA 1 3 ILE C -176.87 -96.87 -134.68 -130.53 -136.93 . . 0 "[ . 1]"
4 . 1 3 ILE N 1 3 ILE CA 1 3 ILE C 1 4 PHE N 86.38 -173.62 146.42 139.66 151.24 . . 0 "[ . 1]"
5 . 1 3 ILE C 1 4 PHE N 1 4 PHE CA 1 4 PHE C -155.11 -75.11 -93.66 -103.31 -86.49 . . 0 "[ . 1]"
6 . 1 4 PHE N 1 4 PHE CA 1 4 PHE C 1 5 VAL N 85.45 -174.55 115.06 109.64 127.51 . . 0 "[ . 1]"
7 . 1 4 PHE C 1 5 VAL N 1 5 VAL CA 1 5 VAL C -171.97 -91.97 -93.78 -102.31 -90.27 1.70 4 0 "[ . 1]"
8 . 1 5 VAL N 1 5 VAL CA 1 5 VAL C 1 6 TYR N 102.56 -157.44 127.26 106.96 106.37 0.42 10 0 "[ . 1]"
9 . 1 8 SER C 1 9 LEU N 1 9 LEU CA 1 9 LEU C -115.44 -35.44 -76.13 -96.75 -55.77 . . 0 "[ . 1]"
10 . 1 9 LEU N 1 9 LEU CA 1 9 LEU C 1 10 ARG N -84.20 15.80 -10.32 -33.44 17.09 1.29 4 0 "[ . 1]"
11 . 1 9 LEU C 1 10 ARG N 1 10 ARG CA 1 10 ARG C -114.58 -34.58 -64.20 -63.80 -66.64 . . 0 "[ . 1]"
12 . 1 10 ARG N 1 10 ARG CA 1 10 ARG C 1 11 HIS N -84.02 15.98 -30.74 -82.10 17.81 1.83 10 0 "[ . 1]"
13 . 1 16 SER C 1 17 HIS N 1 17 HIS CA 1 17 HIS C -105.01 -25.01 -62.76 -71.57 -47.01 . . 0 "[ . 1]"
14 . 1 17 HIS N 1 17 HIS CA 1 17 HIS C 1 18 TRP N -91.08 8.92 -10.66 -31.57 -39.80 1.68 10 0 "[ . 1]"
15 . 1 17 HIS C 1 18 TRP N 1 18 TRP CA 1 18 TRP C -110.14 -30.14 -63.99 -68.49 -76.70 . . 0 "[ . 1]"
16 . 1 18 TRP N 1 18 TRP CA 1 18 TRP C 1 19 MET N -84.86 15.14 -43.31 -65.47 4.15 . . 0 "[ . 1]"
17 . 1 22 ALA C 1 23 GLN N 1 23 GLN CA 1 23 GLN C -160.65 -80.65 -114.58 -139.50 -96.07 . . 0 "[ . 1]"
18 . 1 23 GLN N 1 23 GLN CA 1 23 GLN C 1 24 LEU N 77.45 177.45 120.12 98.53 143.67 . . 0 "[ . 1]"
19 . 1 26 GLY C 1 27 ASP N 1 27 ASP CA 1 27 ASP C -138.92 -58.92 -74.37 -70.37 -74.53 . . 0 "[ . 1]"
20 . 1 27 ASP N 1 27 ASP CA 1 27 ASP C 1 28 PHE N 94.68 -165.32 145.67 126.34 158.27 . . 0 "[ . 1]"
21 . 1 27 ASP C 1 28 PHE N 1 28 PHE CA 1 28 PHE C -161.48 -81.48 -149.69 -141.26 -151.07 . . 0 "[ . 1]"
22 . 1 28 PHE N 1 28 PHE CA 1 28 PHE C 1 29 SER N 82.17 -177.83 104.52 111.86 103.77 . . 0 "[ . 1]"
23 . 1 28 PHE C 1 29 SER N 1 29 SER CA 1 29 SER C -150.12 -70.12 -88.84 -86.08 -87.59 . . 0 "[ . 1]"
24 . 1 29 SER N 1 29 SER CA 1 29 SER C 1 30 ILE N 85.08 -174.92 129.33 122.95 137.66 . . 0 "[ . 1]"
25 . 1 29 SER C 1 30 ILE N 1 30 ILE CA 1 30 ILE C -167.81 -87.81 -113.07 -103.44 -111.95 . . 0 "[ . 1]"
26 . 1 30 ILE N 1 30 ILE CA 1 30 ILE C 1 31 ASP N 91.42 -168.58 133.60 130.01 126.37 . . 0 "[ . 1]"
27 . 1 33 TYR C 1 34 GLN N 1 34 GLN CA 1 34 GLN C -177.94 -97.94 -123.98 -123.97 -126.31 . . 0 "[ . 1]"
28 . 1 34 GLN N 1 34 GLN CA 1 34 GLN C 1 35 LEU N 104.17 -155.83 153.54 144.64 160.67 . . 0 "[ . 1]"
29 . 1 34 GLN C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -175.51 -95.51 -114.84 -123.40 -103.44 . . 0 "[ . 1]"
30 . 1 35 LEU N 1 35 LEU CA 1 35 LEU C 1 36 TYR N 97.50 -162.50 132.09 125.94 139.33 . . 0 "[ . 1]"
31 . 1 35 LEU C 1 36 TYR N 1 36 TYR CA 1 36 TYR C -153.65 -73.65 -100.47 -92.14 -96.72 . . 0 "[ . 1]"
32 . 1 36 TYR N 1 36 TYR CA 1 36 TYR C 1 37 SER N 90.82 -169.18 141.03 128.62 156.61 . . 0 "[ . 1]"
33 . 1 43 GLY C 1 44 ALA N 1 44 ALA CA 1 44 ALA C -153.73 -73.73 -133.87 -110.84 -123.79 0.40 3 0 "[ . 1]"
34 . 1 44 ALA N 1 44 ALA CA 1 44 ALA C 1 45 VAL N 92.53 -167.47 149.47 144.18 142.33 . . 0 "[ . 1]"
35 . 1 44 ALA C 1 45 VAL N 1 45 VAL CA 1 45 VAL C -172.49 -92.49 -149.41 -146.28 -147.82 . . 0 "[ . 1]"
36 . 1 45 VAL N 1 45 VAL CA 1 45 VAL C 1 46 PRO N 98.19 -161.81 163.43 160.35 167.09 . . 0 "[ . 1]"
37 . 1 49 GLY C 1 50 THR N 1 50 THR CA 1 50 THR C -167.82 -87.82 -115.95 -109.30 -109.88 . . 0 "[ . 1]"
38 . 1 50 THR N 1 50 THR CA 1 50 THR C 1 51 VAL N 93.35 -166.65 107.27 100.15 119.89 . . 0 "[ . 1]"
39 . 1 50 THR C 1 51 VAL N 1 51 VAL CA 1 51 VAL C -164.73 -84.73 -87.33 -107.01 -82.38 2.35 10 0 "[ . 1]"
40 . 1 51 VAL N 1 51 VAL CA 1 51 VAL C 1 52 HIS N 79.61 179.61 112.15 117.75 114.58 . . 0 "[ . 1]"
41 . 1 53 GLY C 1 54 GLU N 1 54 GLU CA 1 54 GLU C -178.66 -98.66 -116.91 -121.04 -125.06 0.12 3 0 "[ . 1]"
42 . 1 54 GLU N 1 54 GLU CA 1 54 GLU C 1 55 VAL N 102.50 -157.50 123.83 107.25 140.92 . . 0 "[ . 1]"
43 . 1 54 GLU C 1 55 VAL N 1 55 VAL CA 1 55 VAL C -154.11 -74.11 -90.02 -93.99 -106.79 . . 0 "[ . 1]"
44 . 1 55 VAL N 1 55 VAL CA 1 55 VAL C 1 56 TYR N 84.49 -175.51 122.31 116.98 130.59 . . 0 "[ . 1]"
45 . 1 55 VAL C 1 56 TYR N 1 56 TYR CA 1 56 TYR C -161.74 -81.74 -120.30 -123.38 -124.74 . . 0 "[ . 1]"
46 . 1 56 TYR N 1 56 TYR CA 1 56 TYR C 1 57 ARG N 96.36 -163.64 152.35 146.07 159.38 . . 0 "[ . 1]"
47 . 1 56 TYR C 1 57 ARG N 1 57 ARG CA 1 57 ARG C -147.92 -67.92 -111.39 -106.87 -108.04 . . 0 "[ . 1]"
48 . 1 57 ARG N 1 57 ARG CA 1 57 ARG C 1 58 ILE N 77.78 177.78 117.61 104.46 131.93 . . 0 "[ . 1]"
49 . 1 57 ARG C 1 58 ILE N 1 58 ILE CA 1 58 ILE C 179.90 -100.10 -127.63 -143.22 -110.92 . . 0 "[ . 1]"
50 . 1 58 ILE N 1 58 ILE CA 1 58 ILE C 1 59 ASP N 108.42 -151.58 171.80 167.36 164.84 . . 0 "[ . 1]"
51 . 1 58 ILE C 1 59 ASP N 1 59 ASP CA 1 59 ASP C -126.88 -46.88 -52.31 -52.11 -52.60 . . 0 "[ . 1]"
52 . 1 59 ASP N 1 59 ASP CA 1 59 ASP C 1 60 ASN N 104.87 -155.13 142.62 131.14 153.11 . . 0 "[ . 1]"
53 . 1 59 ASP C 1 60 ASN N 1 60 ASN CA 1 60 ASN C -97.34 -17.34 -60.92 -60.03 -63.38 . . 0 "[ . 1]"
54 . 1 60 ASN N 1 60 ASN CA 1 60 ASN C 1 61 ALA N -87.53 12.47 -42.46 -41.43 -41.90 . . 0 "[ . 1]"
55 . 1 60 ASN C 1 61 ALA N 1 61 ALA CA 1 61 ALA C -105.45 -25.45 -65.93 -69.80 -62.09 . . 0 "[ . 1]"
56 . 1 61 ALA N 1 61 ALA CA 1 61 ALA C 1 62 THR N -88.42 11.58 -35.75 -34.61 -36.99 . . 0 "[ . 1]"
57 . 1 61 ALA C 1 62 THR N 1 62 THR CA 1 62 THR C -108.79 -28.79 -56.46 -56.43 -56.82 . . 0 "[ . 1]"
58 . 1 62 THR N 1 62 THR CA 1 62 THR C 1 63 LEU N -90.51 9.49 -35.70 -40.44 -29.54 . . 0 "[ . 1]"
59 . 1 62 THR C 1 63 LEU N 1 63 LEU CA 1 63 LEU C -102.51 -22.51 -66.84 -67.99 -65.48 . . 0 "[ . 1]"
60 . 1 63 LEU N 1 63 LEU CA 1 63 LEU C 1 64 ALA N -94.34 5.66 -49.46 -53.49 -42.13 . . 0 "[ . 1]"
61 . 1 63 LEU C 1 64 ALA N 1 64 ALA CA 1 64 ALA C -103.13 -23.13 -60.65 -66.01 -56.56 . . 0 "[ . 1]"
62 . 1 64 ALA N 1 64 ALA CA 1 64 ALA C 1 65 GLU N -89.38 10.62 -28.56 -32.40 -21.05 . . 0 "[ . 1]"
63 . 1 64 ALA C 1 65 GLU N 1 65 GLU CA 1 65 GLU C -105.97 -25.97 -73.20 -76.15 -67.54 . . 0 "[ . 1]"
64 . 1 65 GLU N 1 65 GLU CA 1 65 GLU C 1 66 LEU N -92.16 7.84 -48.13 -43.11 -46.97 . . 0 "[ . 1]"
65 . 1 65 GLU C 1 66 LEU N 1 66 LEU CA 1 66 LEU C -103.84 -23.84 -63.01 -66.15 -60.40 . . 0 "[ . 1]"
66 . 1 66 LEU N 1 66 LEU CA 1 66 LEU C 1 67 ASP N -91.32 8.68 -41.21 -47.70 -34.73 . . 0 "[ . 1]"
67 . 1 66 LEU C 1 67 ASP N 1 67 ASP CA 1 67 ASP C -102.93 -22.93 -60.82 -67.45 -55.07 . . 0 "[ . 1]"
68 . 1 67 ASP N 1 67 ASP CA 1 67 ASP C 1 68 ALA N -88.89 11.11 -50.52 -45.43 -48.38 . . 0 "[ . 1]"
69 . 1 67 ASP C 1 68 ALA N 1 68 ALA CA 1 68 ALA C -107.40 -27.40 -62.63 -58.13 -62.15 . . 0 "[ . 1]"
70 . 1 68 ALA N 1 68 ALA CA 1 68 ALA C 1 69 LEU N -88.97 11.03 -26.39 -32.57 -8.96 . . 0 "[ . 1]"
71 . 1 68 ALA C 1 69 LEU N 1 69 LEU CA 1 69 LEU C -120.06 -40.06 -83.79 -86.57 -70.79 . . 0 "[ . 1]"
72 . 1 69 LEU N 1 69 LEU CA 1 69 LEU C 1 70 ARG N -83.25 16.75 -49.62 -58.11 -33.10 . . 0 "[ . 1]"
73 . 1 69 LEU C 1 70 ARG N 1 70 ARG CA 1 70 ARG C -119.22 -39.22 -84.33 -86.68 -75.08 . . 0 "[ . 1]"
74 . 1 70 ARG N 1 70 ARG CA 1 70 ARG C 1 71 THR N -78.95 21.05 -31.93 -3.19 -40.74 . . 0 "[ . 1]"
75 . 1 76 TYR C 1 77 ALA N 1 77 ALA CA 1 77 ALA C -166.81 -86.81 -102.13 -102.85 -110.33 0.36 10 0 "[ . 1]"
76 . 1 77 ALA N 1 77 ALA CA 1 77 ALA C 1 78 ARG N 86.89 -173.11 138.66 118.13 152.09 . . 0 "[ . 1]"
77 . 1 77 ALA C 1 78 ARG N 1 78 ARG CA 1 78 ARG C -148.06 -68.06 -86.60 -102.33 -74.43 . . 0 "[ . 1]"
78 . 1 78 ARG N 1 78 ARG CA 1 78 ARG C 1 79 GLN N 81.19 -178.81 116.85 123.53 111.94 . . 0 "[ . 1]"
79 . 1 78 ARG C 1 79 GLN N 1 79 GLN CA 1 79 GLN C 174.50 -105.50 -109.17 -135.09 -103.18 2.32 8 0 "[ . 1]"
80 . 1 79 GLN N 1 79 GLN CA 1 79 GLN C 1 80 LEU N 100.10 -159.90 115.50 107.89 105.90 1.31 9 0 "[ . 1]"
81 . 1 80 LEU C 1 81 ILE N 1 81 ILE CA 1 81 ILE C -156.14 -76.14 -108.79 -107.09 -108.57 . . 0 "[ . 1]"
82 . 1 81 ILE N 1 81 ILE CA 1 81 ILE C 1 82 GLN N 99.89 -160.11 141.35 138.79 134.98 . . 0 "[ . 1]"
83 . 1 87 SER C 1 88 ALA N 1 88 ALA CA 1 88 ALA C -172.35 -92.35 -121.40 -147.47 -104.71 . . 0 "[ . 1]"
84 . 1 88 ALA N 1 88 ALA CA 1 88 ALA C 1 89 TRP N 98.29 -161.71 148.00 150.52 148.68 . . 0 "[ . 1]"
85 . 1 88 ALA C 1 89 TRP N 1 89 TRP CA 1 89 TRP C -141.51 -61.51 -83.37 -79.25 -82.01 . . 0 "[ . 1]"
86 . 1 89 TRP N 1 89 TRP CA 1 89 TRP C 1 90 MET N 86.48 -173.52 123.27 120.08 127.25 . . 0 "[ . 1]"
87 . 1 89 TRP C 1 90 MET N 1 90 MET CA 1 90 MET C 179.95 -100.05 -108.65 -109.13 -110.85 . . 0 "[ . 1]"
88 . 1 90 MET N 1 90 MET CA 1 90 MET C 1 91 TYR N 90.75 -169.25 132.30 113.11 170.28 . . 0 "[ . 1]"
89 . 1 90 MET C 1 91 TYR N 1 91 TYR CA 1 91 TYR C -127.44 -47.44 -102.85 -127.69 -83.66 0.25 5 0 "[ . 1]"
90 . 1 91 TYR N 1 91 TYR CA 1 91 TYR C 1 92 VAL N 75.81 175.81 115.48 107.97 130.63 . . 0 "[ . 1]"
91 . 1 91 TYR C 1 92 VAL N 1 92 VAL CA 1 92 VAL C -154.54 -74.54 -95.33 -81.15 -93.21 . . 0 "[ . 1]"
92 . 1 92 VAL N 1 92 VAL CA 1 92 VAL C 1 93 TYR N 74.95 174.95 132.11 119.63 143.09 . . 0 "[ . 1]"
93 . 1 101 LYS C 1 102 LEU N 1 102 LEU CA 1 102 LEU C -129.79 -49.79 -97.16 -110.16 -117.24 . . 0 "[ . 1]"
94 . 1 102 LEU N 1 102 LEU CA 1 102 LEU C 1 103 ILE N 74.65 174.65 124.39 107.78 143.59 . . 0 "[ . 1]"
95 . 1 102 LEU C 1 103 ILE N 1 103 ILE CA 1 103 ILE C -135.82 -55.82 -100.74 -99.73 -101.49 . . 0 "[ . 1]"
96 . 1 103 ILE N 1 103 ILE CA 1 103 ILE C 1 104 GLU N 61.13 161.13 93.62 91.92 89.02 . . 0 "[ . 1]"
97 . 1 103 ILE C 1 104 GLU N 1 104 GLU CA 1 104 GLU C -98.95 -18.95 -65.70 -66.02 -66.79 . . 0 "[ . 1]"
98 . 1 104 GLU N 1 104 GLU CA 1 104 GLU C 1 105 SER N -79.06 20.94 -5.13 -26.15 24.75 3.81 7 0 "[ . 1]"
99 . 1 106 GLY C 1 107 ASP N 1 107 ASP CA 1 107 ASP C -149.81 -69.81 -113.96 -142.02 -94.91 . . 0 "[ . 1]"
100 . 1 107 ASP N 1 107 ASP CA 1 107 ASP C 1 108 TRP N 78.65 178.65 154.34 165.59 151.36 0.24 7 0 "[ . 1]"
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