NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
424618 |
2fz0   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2fz0
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 87
_TA_constraint_stats_list.Viol_count 69
_TA_constraint_stats_list.Viol_total 810.70
_TA_constraint_stats_list.Viol_max 1.20
_TA_constraint_stats_list.Viol_rms 0.13
_TA_constraint_stats_list.Viol_average_all_restraints 0.02
_TA_constraint_stats_list.Viol_average_violations_only 0.59
_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 44 VAL C 1 45 ILE N 1 45 ILE CA 1 45 ILE C -90.00 -30.00 -58.50 -60.40 -63.00 . . 0 "[ . 1 . 2]"
2 . 1 45 ILE C 1 46 PHE N 1 46 PHE CA 1 46 PHE C -90.00 -30.00 -78.59 -81.58 -71.34 . . 0 "[ . 1 . 2]"
3 . 1 46 PHE C 1 47 HIS N 1 47 HIS CA 1 47 HIS C -90.00 -30.00 -64.30 -64.24 -64.59 . . 0 "[ . 1 . 2]"
4 . 1 47 HIS C 1 48 ASN N 1 48 ASN CA 1 48 ASN C -90.00 -30.00 -88.65 -90.40 -86.47 0.40 18 0 "[ . 1 . 2]"
5 . 1 48 ASN C 1 49 LEU N 1 49 LEU CA 1 49 LEU C -90.00 -30.00 -61.47 -64.54 -56.90 . . 0 "[ . 1 . 2]"
6 . 1 49 LEU C 1 50 ILE N 1 50 ILE CA 1 50 ILE C -90.00 -30.00 -51.37 -57.97 -48.90 . . 0 "[ . 1 . 2]"
7 . 1 50 ILE C 1 51 MET N 1 51 MET CA 1 51 MET C -90.00 -30.00 -51.57 -52.76 -53.13 . . 0 "[ . 1 . 2]"
8 . 1 51 MET C 1 52 ASP N 1 52 ASP CA 1 52 ASP C -90.00 -30.00 -90.96 -90.94 -91.04 1.18 6 0 "[ . 1 . 2]"
9 . 1 55 LEU C 1 56 PRO N 1 56 PRO CA 1 56 PRO C -90.00 -30.00 -65.72 -64.27 -65.38 . . 0 "[ . 1 . 2]"
10 . 1 104 LEU C 1 105 PRO N 1 105 PRO CA 1 105 PRO C -90.00 -30.00 -47.25 -51.21 -44.95 . . 0 "[ . 1 . 2]"
11 . 1 105 PRO C 1 106 ILE N 1 106 ILE CA 1 106 ILE C -90.00 -30.00 -68.50 -68.91 -69.63 . . 0 "[ . 1 . 2]"
12 . 1 106 ILE C 1 107 ARG N 1 107 ARG CA 1 107 ARG C -90.00 -30.00 -79.54 -76.36 -76.43 . . 0 "[ . 1 . 2]"
13 . 1 107 ARG C 1 108 ILE N 1 108 ILE CA 1 108 ILE C -90.00 -30.00 -68.71 -64.19 -66.92 . . 0 "[ . 1 . 2]"
14 . 1 108 ILE C 1 109 LEU N 1 109 LEU CA 1 109 LEU C -90.00 -30.00 -70.45 -76.34 -61.80 . . 0 "[ . 1 . 2]"
15 . 1 109 LEU C 1 110 SER N 1 110 SER CA 1 110 SER C -90.00 -30.00 -59.47 -56.46 -56.93 . . 0 "[ . 1 . 2]"
16 . 1 110 SER C 1 111 GLY N 1 111 GLY CA 1 111 GLY C -90.00 -30.00 -74.90 -80.06 -68.75 . . 0 "[ . 1 . 2]"
17 . 1 124 LEU C 1 125 SER N 1 125 SER CA 1 125 SER C -90.00 -30.00 -48.08 -49.61 -50.33 . . 0 "[ . 1 . 2]"
18 . 1 125 SER C 1 126 SER N 1 126 SER CA 1 126 SER C -90.00 -30.00 -61.10 -56.99 -59.00 . . 0 "[ . 1 . 2]"
19 . 1 126 SER C 1 127 HIS N 1 127 HIS CA 1 127 HIS C -90.00 -30.00 -58.89 -61.25 -54.89 . . 0 "[ . 1 . 2]"
20 . 1 127 HIS C 1 128 VAL N 1 128 VAL CA 1 128 VAL C -90.00 -30.00 -53.43 -53.45 -54.59 . . 0 "[ . 1 . 2]"
21 . 1 128 VAL C 1 129 GLY N 1 129 GLY CA 1 129 GLY C -90.00 -30.00 -73.16 -77.06 -78.31 . . 0 "[ . 1 . 2]"
22 . 1 129 GLY C 1 130 GLN N 1 130 GLN CA 1 130 GLN C -90.00 -30.00 -66.12 -69.07 -69.31 . . 0 "[ . 1 . 2]"
23 . 1 130 GLN C 1 131 ILE N 1 131 ILE CA 1 131 ILE C -90.00 -30.00 -89.84 -91.20 -85.49 1.20 7 0 "[ . 1 . 2]"
24 . 1 131 ILE C 1 132 LEU N 1 132 LEU CA 1 132 LEU C -90.00 -30.00 -63.16 -67.63 -55.91 . . 0 "[ . 1 . 2]"
25 . 1 136 HIS C 1 137 GLU N 1 137 GLU CA 1 137 GLU C -90.00 -30.00 -52.32 -56.91 -49.29 . . 0 "[ . 1 . 2]"
26 . 1 137 GLU C 1 138 GLU N 1 138 GLU CA 1 138 GLU C -90.00 -30.00 -78.46 -76.17 -77.62 . . 0 "[ . 1 . 2]"
27 . 1 138 GLU C 1 139 LEU N 1 139 LEU CA 1 139 LEU C -90.00 -30.00 -67.68 -73.82 -63.72 . . 0 "[ . 1 . 2]"
28 . 1 139 LEU C 1 140 VAL N 1 140 VAL CA 1 140 VAL C -90.00 -30.00 -76.26 -78.34 -73.92 . . 0 "[ . 1 . 2]"
29 . 1 140 VAL C 1 141 GLU N 1 141 GLU CA 1 141 GLU C -90.00 -30.00 -62.31 -65.53 -56.54 . . 0 "[ . 1 . 2]"
30 . 1 141 GLU C 1 142 TYR N 1 142 TYR CA 1 142 TYR C -90.00 -30.00 -65.40 -65.90 -66.85 . . 0 "[ . 1 . 2]"
31 . 1 8 TYR C 1 9 VAL N 1 9 VAL CA 1 9 VAL C -170.00 -70.00 -116.91 -108.51 -110.00 . . 0 "[ . 1 . 2]"
32 . 1 9 VAL C 1 10 GLU N 1 10 GLU CA 1 10 GLU C -170.00 -70.00 -104.54 -115.02 -91.32 . . 0 "[ . 1 . 2]"
33 . 1 10 GLU C 1 11 VAL N 1 11 VAL CA 1 11 VAL C -170.00 -70.00 -84.28 -79.98 -80.65 . . 0 "[ . 1 . 2]"
34 . 1 11 VAL C 1 12 ILE N 1 12 ILE CA 1 12 ILE C -170.00 -70.00 -134.70 -133.98 -137.51 . . 0 "[ . 1 . 2]"
35 . 1 12 ILE C 1 13 LYS N 1 13 LYS CA 1 13 LYS C -170.00 -70.00 -104.80 -101.35 -103.68 . . 0 "[ . 1 . 2]"
36 . 1 19 SER C 1 20 SER N 1 20 SER CA 1 20 SER C -170.00 -70.00 -169.69 -168.67 -169.85 0.75 18 0 "[ . 1 . 2]"
37 . 1 20 SER C 1 21 CYS N 1 21 CYS CA 1 21 CYS C -170.00 -70.00 -117.50 -119.91 -121.58 . . 0 "[ . 1 . 2]"
38 . 1 21 CYS C 1 22 PHE N 1 22 PHE CA 1 22 PHE C -170.00 -70.00 -107.31 -106.20 -106.41 . . 0 "[ . 1 . 2]"
39 . 1 67 THR C 1 68 LYS N 1 68 LYS CA 1 68 LYS C -170.00 -70.00 -85.13 -105.53 -71.75 . . 0 "[ . 1 . 2]"
40 . 1 78 ASP C 1 79 CYS N 1 79 CYS CA 1 79 CYS C -170.00 -70.00 -94.55 -111.65 -119.05 . . 0 "[ . 1 . 2]"
41 . 1 79 CYS C 1 80 PHE N 1 80 PHE CA 1 80 PHE C -170.00 -70.00 -118.96 -118.46 -119.84 . . 0 "[ . 1 . 2]"
42 . 1 80 PHE C 1 81 TYR N 1 81 TYR CA 1 81 TYR C -170.00 -70.00 -134.84 -131.50 -135.17 . . 0 "[ . 1 . 2]"
43 . 1 81 TYR C 1 82 SER N 1 82 SER CA 1 82 SER C -170.00 -70.00 -136.13 -149.12 -124.86 . . 0 "[ . 1 . 2]"
44 . 1 82 SER C 1 83 THR N 1 83 THR CA 1 83 THR C -170.00 -70.00 -84.06 -93.76 -74.32 . . 0 "[ . 1 . 2]"
45 . 1 92 TYR C 1 93 VAL N 1 93 VAL CA 1 93 VAL C -170.00 -70.00 -100.24 -152.63 -86.21 . . 0 "[ . 1 . 2]"
46 . 1 93 VAL C 1 94 CYS N 1 94 CYS CA 1 94 CYS C -170.00 -70.00 -122.36 -139.48 -108.92 . . 0 "[ . 1 . 2]"
47 . 1 94 CYS C 1 95 PHE N 1 95 PHE CA 1 95 PHE C -170.00 -70.00 -99.48 -121.82 -130.91 . . 0 "[ . 1 . 2]"
48 . 1 44 VAL N 1 44 VAL CA 1 44 VAL C 1 45 ILE N -70.00 -10.00 -44.69 -49.61 -35.95 . . 0 "[ . 1 . 2]"
49 . 1 45 ILE N 1 45 ILE CA 1 45 ILE C 1 46 PHE N -70.00 -10.00 -37.15 -36.39 -42.63 . . 0 "[ . 1 . 2]"
50 . 1 46 PHE N 1 46 PHE CA 1 46 PHE C 1 47 HIS N -70.00 -10.00 -41.71 -44.05 -37.74 . . 0 "[ . 1 . 2]"
51 . 1 47 HIS N 1 47 HIS CA 1 47 HIS C 1 48 ASN N -70.00 -10.00 -28.47 -30.51 -31.04 . . 0 "[ . 1 . 2]"
52 . 1 48 ASN N 1 48 ASN CA 1 48 ASN C 1 49 LEU N -70.00 -10.00 -29.32 -28.69 -29.10 . . 0 "[ . 1 . 2]"
53 . 1 49 LEU N 1 49 LEU CA 1 49 LEU C 1 50 ILE N -70.00 -10.00 -60.55 -63.36 -57.80 . . 0 "[ . 1 . 2]"
54 . 1 50 ILE N 1 50 ILE CA 1 50 ILE C 1 51 MET N -70.00 -10.00 -63.14 -66.01 -58.89 . . 0 "[ . 1 . 2]"
55 . 1 51 MET N 1 51 MET CA 1 51 MET C 1 52 ASP N -70.00 -10.00 -42.55 -56.78 -37.35 . . 0 "[ . 1 . 2]"
56 . 1 52 ASP N 1 52 ASP CA 1 52 ASP C 1 53 MET N -70.00 -10.00 -18.57 -20.62 -21.45 0.29 19 0 "[ . 1 . 2]"
57 . 1 55 LEU N 1 55 LEU CA 1 55 LEU C 1 56 PRO N -70.00 -10.00 -55.25 -59.15 -50.35 . . 0 "[ . 1 . 2]"
58 . 1 105 PRO N 1 105 PRO CA 1 105 PRO C 1 106 ILE N -70.00 -10.00 -32.85 -37.54 -27.32 . . 0 "[ . 1 . 2]"
59 . 1 106 ILE N 1 106 ILE CA 1 106 ILE C 1 107 ARG N -70.00 -10.00 -39.57 -41.76 -45.17 . . 0 "[ . 1 . 2]"
60 . 1 107 ARG N 1 107 ARG CA 1 107 ARG C 1 108 ILE N -70.00 -10.00 -24.27 -29.78 -17.76 . . 0 "[ . 1 . 2]"
61 . 1 108 ILE N 1 108 ILE CA 1 108 ILE C 1 109 LEU N -70.00 -10.00 -49.72 -54.36 -59.40 . . 0 "[ . 1 . 2]"
62 . 1 109 LEU N 1 109 LEU CA 1 109 LEU C 1 110 SER N -70.00 -10.00 -54.49 -65.56 -47.42 . . 0 "[ . 1 . 2]"
63 . 1 110 SER N 1 110 SER CA 1 110 SER C 1 111 GLY N -70.00 -10.00 -27.90 -24.48 -25.40 . . 0 "[ . 1 . 2]"
64 . 1 125 SER N 1 125 SER CA 1 125 SER C 1 126 SER N -70.00 -10.00 -29.92 -28.03 -28.45 . . 0 "[ . 1 . 2]"
65 . 1 126 SER N 1 126 SER CA 1 126 SER C 1 127 HIS N -70.00 -10.00 -59.09 -61.81 -63.74 . . 0 "[ . 1 . 2]"
66 . 1 127 HIS N 1 127 HIS CA 1 127 HIS C 1 128 VAL N -70.00 -10.00 -34.88 -39.36 -30.60 . . 0 "[ . 1 . 2]"
67 . 1 128 VAL N 1 128 VAL CA 1 128 VAL C 1 129 GLY N -70.00 -10.00 -46.00 -51.14 -41.95 . . 0 "[ . 1 . 2]"
68 . 1 129 GLY N 1 129 GLY CA 1 129 GLY C 1 130 GLN N -70.00 -10.00 -45.72 -51.46 -37.74 . . 0 "[ . 1 . 2]"
69 . 1 130 GLN N 1 130 GLN CA 1 130 GLN C 1 131 ILE N -70.00 -10.00 -21.89 -21.40 -22.52 . . 0 "[ . 1 . 2]"
70 . 1 131 ILE N 1 131 ILE CA 1 131 ILE C 1 132 LEU N -70.00 -10.00 -27.63 -29.25 -25.82 . . 0 "[ . 1 . 2]"
71 . 1 136 HIS N 1 136 HIS CA 1 136 HIS C 1 137 GLU N -70.00 -10.00 -40.43 -38.32 -40.72 . . 0 "[ . 1 . 2]"
72 . 1 137 GLU N 1 137 GLU CA 1 137 GLU C 1 138 GLU N -70.00 -10.00 -30.43 -33.01 -27.46 . . 0 "[ . 1 . 2]"
73 . 1 138 GLU N 1 138 GLU CA 1 138 GLU C 1 139 LEU N -70.00 -10.00 -35.29 -36.12 -36.22 . . 0 "[ . 1 . 2]"
74 . 1 139 LEU N 1 139 LEU CA 1 139 LEU C 1 140 VAL N -70.00 -10.00 -31.42 -35.11 -28.59 . . 0 "[ . 1 . 2]"
75 . 1 140 VAL N 1 140 VAL CA 1 140 VAL C 1 141 GLU N -70.00 -10.00 -47.96 -49.18 -46.80 . . 0 "[ . 1 . 2]"
76 . 1 8 TYR N 1 8 TYR CA 1 8 TYR C 1 9 VAL N 70.00 170.00 122.90 107.01 142.03 . . 0 "[ . 1 . 2]"
77 . 1 9 VAL N 1 9 VAL CA 1 9 VAL C 1 10 GLU N 70.00 170.00 95.79 99.19 97.82 . . 0 "[ . 1 . 2]"
78 . 1 10 GLU N 1 10 GLU CA 1 10 GLU C 1 11 VAL N 70.00 170.00 118.25 120.13 118.15 . . 0 "[ . 1 . 2]"
79 . 1 11 VAL N 1 11 VAL CA 1 11 VAL C 1 12 ILE N 70.00 170.00 154.89 136.34 161.44 . . 0 "[ . 1 . 2]"
80 . 1 20 SER N 1 20 SER CA 1 20 SER C 1 21 CYS N 70.00 170.00 129.62 118.27 142.95 . . 0 "[ . 1 . 2]"
81 . 1 21 CYS N 1 21 CYS CA 1 21 CYS C 1 22 PHE N 70.00 170.00 70.00 68.92 73.08 1.08 10 0 "[ . 1 . 2]"
82 . 1 67 THR N 1 67 THR CA 1 67 THR C 1 68 LYS N 70.00 170.00 138.86 125.41 168.50 . . 0 "[ . 1 . 2]"
83 . 1 79 CYS N 1 79 CYS CA 1 79 CYS C 1 80 PHE N 70.00 170.00 109.38 95.72 121.84 . . 0 "[ . 1 . 2]"
84 . 1 80 PHE N 1 80 PHE CA 1 80 PHE C 1 81 TYR N 70.00 170.00 144.24 119.48 164.87 . . 0 "[ . 1 . 2]"
85 . 1 81 TYR N 1 81 TYR CA 1 81 TYR C 1 82 SER N 70.00 170.00 133.37 131.07 129.06 . . 0 "[ . 1 . 2]"
86 . 1 93 VAL N 1 93 VAL CA 1 93 VAL C 1 94 CYS N 70.00 170.00 127.37 115.35 137.59 . . 0 "[ . 1 . 2]"
87 . 1 94 CYS N 1 94 CYS CA 1 94 CYS C 1 95 PHE N 70.00 170.00 126.85 110.27 152.90 . . 0 "[ . 1 . 2]"
stop_
save_
Contact the webmaster for help, if required. Wednesday, July 3, 2024 6:14:09 PM GMT (wattos1)