NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
450892 |
2rn8   |
11018 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2rn8
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 88
_TA_constraint_stats_list.Viol_count 97
_TA_constraint_stats_list.Viol_total 2694.26
_TA_constraint_stats_list.Viol_max 5.08
_TA_constraint_stats_list.Viol_rms 0.44
_TA_constraint_stats_list.Viol_average_all_restraints 0.08
_TA_constraint_stats_list.Viol_average_violations_only 1.39
_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 GLU CA 1 5 GLU C 1 6 THR N 1 6 THR CA 170.00 -170.00 180.00 178.77 -179.27 . . 0 "[ . 1 . 2]"
2 . 1 6 THR CA 1 6 THR C 1 7 LEU N 1 7 LEU CA 170.00 -170.00 178.94 177.60 179.62 . . 0 "[ . 1 . 2]"
3 . 1 7 LEU CA 1 7 LEU C 1 8 VAL N 1 8 VAL CA 170.00 -170.00 -179.69 179.97 -179.40 . . 0 "[ . 1 . 2]"
4 . 1 8 VAL CA 1 8 VAL C 1 9 ILE N 1 9 ILE CA 170.00 -170.00 -179.72 -179.85 -179.91 . . 0 "[ . 1 . 2]"
5 . 1 9 ILE CA 1 9 ILE C 1 10 ALA N 1 10 ALA CA 170.00 -170.00 179.87 179.60 -179.67 . . 0 "[ . 1 . 2]"
6 . 1 10 ALA CA 1 10 ALA C 1 11 LEU N 1 11 LEU CA 170.00 -170.00 179.80 -179.95 180.00 . . 0 "[ . 1 . 2]"
7 . 1 11 LEU CA 1 11 LEU C 1 12 TYR N 1 12 TYR CA 170.00 -170.00 -179.86 179.89 -179.65 . . 0 "[ . 1 . 2]"
8 . 1 12 TYR CA 1 12 TYR C 1 13 ASP N 1 13 ASP CA 170.00 -170.00 -179.86 179.92 -179.64 . . 0 "[ . 1 . 2]"
9 . 1 13 ASP CA 1 13 ASP C 1 14 TYR N 1 14 TYR CA 170.00 -170.00 179.80 179.68 179.57 . . 0 "[ . 1 . 2]"
10 . 1 14 TYR CA 1 14 TYR C 1 15 GLN N 1 15 GLN CA 170.00 -170.00 179.87 179.47 -179.41 . . 0 "[ . 1 . 2]"
11 . 1 15 GLN CA 1 15 GLN C 1 16 THR N 1 16 THR CA 170.00 -170.00 179.69 178.86 -179.65 . . 0 "[ . 1 . 2]"
12 . 1 16 THR CA 1 16 THR C 1 17 ASN N 1 17 ASN CA 170.00 -170.00 179.63 178.87 -179.92 . . 0 "[ . 1 . 2]"
13 . 1 17 ASN CA 1 17 ASN C 1 18 ASP N 1 18 ASP CA 170.00 -170.00 179.51 179.49 179.42 . . 0 "[ . 1 . 2]"
14 . 1 18 ASP CA 1 18 ASP C 1 19 PRO N 1 19 PRO CA 170.00 -170.00 179.31 179.39 179.13 . . 0 "[ . 1 . 2]"
15 . 1 19 PRO CA 1 19 PRO C 1 20 GLN N 1 20 GLN CA 170.00 -170.00 -179.59 -179.55 -179.61 . . 0 "[ . 1 . 2]"
16 . 1 20 GLN CA 1 20 GLN C 1 21 GLU N 1 21 GLU CA 170.00 -170.00 179.99 179.96 179.79 . . 0 "[ . 1 . 2]"
17 . 1 21 GLU CA 1 21 GLU C 1 22 LEU N 1 22 LEU CA 170.00 -170.00 -179.92 178.80 -178.78 . . 0 "[ . 1 . 2]"
18 . 1 22 LEU CA 1 22 LEU C 1 23 ALA N 1 23 ALA CA 170.00 -170.00 179.82 179.04 -179.26 . . 0 "[ . 1 . 2]"
19 . 1 23 ALA CA 1 23 ALA C 1 24 LEU N 1 24 LEU CA 170.00 -170.00 -179.42 -179.46 -179.52 . . 0 "[ . 1 . 2]"
20 . 1 24 LEU CA 1 24 LEU C 1 25 ARG N 1 25 ARG CA 170.00 -170.00 -179.71 178.05 -179.35 . . 0 "[ . 1 . 2]"
21 . 1 25 ARG CA 1 25 ARG C 1 26 CYS N 1 26 CYS CA 170.00 -170.00 -179.83 179.86 -179.57 . . 0 "[ . 1 . 2]"
22 . 1 26 CYS CA 1 26 CYS C 1 27 ASP N 1 27 ASP CA 170.00 -170.00 179.92 179.66 -179.73 . . 0 "[ . 1 . 2]"
23 . 1 27 ASP CA 1 27 ASP C 1 28 GLU N 1 28 GLU CA 170.00 -170.00 -179.93 179.55 -179.62 . . 0 "[ . 1 . 2]"
24 . 1 28 GLU CA 1 28 GLU C 1 29 GLU N 1 29 GLU CA 170.00 -170.00 178.84 178.72 178.63 . . 0 "[ . 1 . 2]"
25 . 1 29 GLU CA 1 29 GLU C 1 30 TYR N 1 30 TYR CA 170.00 -170.00 -179.82 -179.95 -179.99 . . 0 "[ . 1 . 2]"
26 . 1 30 TYR CA 1 30 TYR C 1 31 TYR N 1 31 TYR CA 170.00 -170.00 -179.99 179.33 -179.39 . . 0 "[ . 1 . 2]"
27 . 1 31 TYR CA 1 31 TYR C 1 32 LEU N 1 32 LEU CA 170.00 -170.00 179.91 -179.57 -179.86 . . 0 "[ . 1 . 2]"
28 . 1 32 LEU CA 1 32 LEU C 1 33 LEU N 1 33 LEU CA 170.00 -170.00 179.84 179.50 -179.63 . . 0 "[ . 1 . 2]"
29 . 1 33 LEU CA 1 33 LEU C 1 34 ASP N 1 34 ASP CA 170.00 -170.00 -179.78 179.71 -179.28 . . 0 "[ . 1 . 2]"
30 . 1 34 ASP CA 1 34 ASP C 1 35 SER N 1 35 SER CA 170.00 -170.00 -179.95 -179.90 -179.97 . . 0 "[ . 1 . 2]"
31 . 1 35 SER CA 1 35 SER C 1 36 SER N 1 36 SER CA 170.00 -170.00 -179.72 -179.71 -179.80 . . 0 "[ . 1 . 2]"
32 . 1 36 SER CA 1 36 SER C 1 37 GLU N 1 37 GLU CA 170.00 -170.00 179.94 179.81 179.76 . . 0 "[ . 1 . 2]"
33 . 1 37 GLU CA 1 37 GLU C 1 38 ILE N 1 38 ILE CA 170.00 -170.00 -179.77 -178.75 -179.25 . . 0 "[ . 1 . 2]"
34 . 1 38 ILE CA 1 38 ILE C 1 39 HIS N 1 39 HIS CA 170.00 -170.00 -179.45 179.50 -178.68 . . 0 "[ . 1 . 2]"
35 . 1 39 HIS CA 1 39 HIS C 1 40 TRP N 1 40 TRP CA 170.00 -170.00 -179.54 -179.59 -179.67 . . 0 "[ . 1 . 2]"
36 . 1 40 TRP CA 1 40 TRP C 1 41 TRP N 1 41 TRP CA 170.00 -170.00 179.85 179.84 179.81 . . 0 "[ . 1 . 2]"
37 . 1 41 TRP CA 1 41 TRP C 1 42 ARG N 1 42 ARG CA 170.00 -170.00 179.56 178.96 -179.31 . . 0 "[ . 1 . 2]"
38 . 1 42 ARG CA 1 42 ARG C 1 43 VAL N 1 43 VAL CA 170.00 -170.00 -179.78 179.77 -179.45 . . 0 "[ . 1 . 2]"
39 . 1 43 VAL CA 1 43 VAL C 1 44 GLN N 1 44 GLN CA 170.00 -170.00 179.80 179.82 179.79 . . 0 "[ . 1 . 2]"
40 . 1 44 GLN CA 1 44 GLN C 1 45 ASP N 1 45 ASP CA 170.00 -170.00 179.41 178.71 179.81 . . 0 "[ . 1 . 2]"
41 . 1 45 ASP CA 1 45 ASP C 1 46 LYS N 1 46 LYS CA 170.00 -170.00 179.94 179.55 -179.69 . . 0 "[ . 1 . 2]"
42 . 1 46 LYS CA 1 46 LYS C 1 47 ASN N 1 47 ASN CA 170.00 -170.00 -179.33 -179.59 -178.89 . . 0 "[ . 1 . 2]"
43 . 1 47 ASN CA 1 47 ASN C 1 48 GLY N 1 48 GLY CA 170.00 -170.00 180.00 -180.00 180.00 . . 0 "[ . 1 . 2]"
44 . 1 48 GLY CA 1 48 GLY C 1 49 HIS N 1 49 HIS CA 170.00 -170.00 -179.92 -179.92 -179.98 . . 0 "[ . 1 . 2]"
45 . 1 49 HIS CA 1 49 HIS C 1 50 GLU N 1 50 GLU CA 170.00 -170.00 -179.25 -179.20 -179.26 . . 0 "[ . 1 . 2]"
46 . 1 50 GLU CA 1 50 GLU C 1 51 GLY N 1 51 GLY CA 170.00 -170.00 179.10 178.57 179.60 . . 0 "[ . 1 . 2]"
47 . 1 51 GLY CA 1 51 GLY C 1 52 TYR N 1 52 TYR CA 170.00 -170.00 -179.43 -179.40 -179.46 . . 0 "[ . 1 . 2]"
48 . 1 52 TYR CA 1 52 TYR C 1 53 ALA N 1 53 ALA CA 170.00 -170.00 -179.95 179.98 179.80 . . 0 "[ . 1 . 2]"
49 . 1 53 ALA CA 1 53 ALA C 1 54 PRO N 1 54 PRO CA 170.00 -170.00 179.56 179.82 179.70 . . 0 "[ . 1 . 2]"
50 . 1 54 PRO CA 1 54 PRO C 1 55 SER N 1 55 SER CA 170.00 -170.00 179.48 179.15 179.88 . . 0 "[ . 1 . 2]"
51 . 1 55 SER CA 1 55 SER C 1 56 SER N 1 56 SER CA 170.00 -170.00 179.72 179.33 -179.71 . . 0 "[ . 1 . 2]"
52 . 1 56 SER CA 1 56 SER C 1 57 TYR N 1 57 TYR CA 170.00 -170.00 -178.72 -179.27 -178.26 . . 0 "[ . 1 . 2]"
53 . 1 57 TYR CA 1 57 TYR C 1 58 LEU N 1 58 LEU CA 170.00 -170.00 179.23 179.19 179.13 . . 0 "[ . 1 . 2]"
54 . 1 58 LEU CA 1 58 LEU C 1 59 VAL N 1 59 VAL CA 170.00 -170.00 179.47 178.91 179.82 . . 0 "[ . 1 . 2]"
55 . 1 59 VAL CA 1 59 VAL C 1 60 GLU N 1 60 GLU CA 170.00 -170.00 179.77 179.57 179.95 . . 0 "[ . 1 . 2]"
56 . 1 60 GLU CA 1 60 GLU C 1 61 LYS N 1 61 LYS CA 170.00 -170.00 179.73 179.98 179.97 . . 0 "[ . 1 . 2]"
57 . 1 8 VAL C 1 9 ILE N 1 9 ILE CA 1 9 ILE C -130.69 -90.71 -124.75 -127.79 -121.62 . . 0 "[ . 1 . 2]"
58 . 1 13 ASP C 1 14 TYR N 1 14 TYR CA 1 14 TYR C -138.06 -78.08 -98.25 -107.88 -89.30 . . 0 "[ . 1 . 2]"
59 . 1 34 ASP C 1 35 SER N 1 35 SER CA 1 35 SER C -103.65 -63.67 -87.53 -100.95 -68.73 . . 0 "[ . 1 . 2]"
60 . 1 48 GLY C 1 49 HIS N 1 49 HIS CA 1 49 HIS C -109.04 -49.06 -101.25 -109.20 -96.45 0.16 11 0 "[ . 1 . 2]"
61 . 1 51 GLY C 1 52 TYR N 1 52 TYR CA 1 52 TYR C -107.59 -47.61 -67.70 -72.47 -63.90 . . 0 "[ . 1 . 2]"
62 . 1 53 ALA C 1 54 PRO N 1 54 PRO CA 1 54 PRO C -84.11 -43.69 -48.03 -52.00 -70.65 . . 0 "[ . 1 . 2]"
63 . 1 54 PRO C 1 55 SER N 1 55 SER CA 1 55 SER C -69.96 -49.96 -67.65 -70.55 -64.41 0.59 4 0 "[ . 1 . 2]"
64 . 1 55 SER C 1 56 SER N 1 56 SER CA 1 56 SER C -93.17 -33.19 -82.07 -86.65 -76.13 . . 0 "[ . 1 . 2]"
65 . 1 7 LEU N 1 7 LEU CA 1 7 LEU C 1 8 VAL N 115.00 158.92 156.18 156.02 155.86 1.53 4 0 "[ . 1 . 2]"
66 . 1 9 ILE N 1 9 ILE CA 1 9 ILE C 1 10 ALA N 115.37 159.29 129.40 129.91 129.13 . . 0 "[ . 1 . 2]"
67 . 1 10 ALA N 1 10 ALA CA 1 10 ALA C 1 11 LEU N 106.44 150.36 113.11 112.01 110.81 . . 0 "[ . 1 . 2]"
68 . 1 12 TYR N 1 12 TYR CA 1 12 TYR C 1 13 ASP N 140.36 -175.72 154.59 148.76 163.66 . . 0 "[ . 1 . 2]"
69 . 1 13 ASP N 1 13 ASP CA 1 13 ASP C 1 14 TYR N 96.33 160.21 95.87 94.96 94.57 2.05 14 0 "[ . 1 . 2]"
70 . 1 14 TYR N 1 14 TYR CA 1 14 TYR C 1 15 GLN N 99.39 163.27 115.81 98.52 136.17 0.87 3 0 "[ . 1 . 2]"
71 . 1 24 LEU N 1 24 LEU CA 1 24 LEU C 1 25 ARG N 100.75 164.63 145.51 129.37 164.04 . . 0 "[ . 1 . 2]"
72 . 1 25 ARG N 1 25 ARG CA 1 25 ARG C 1 26 CYS N 100.09 144.01 142.75 144.58 144.34 2.84 17 0 "[ . 1 . 2]"
73 . 1 38 ILE N 1 38 ILE CA 1 38 ILE C 1 39 HIS N -52.61 -30.65 -42.20 -52.85 -28.65 2.00 17 0 "[ . 1 . 2]"
74 . 1 41 TRP N 1 41 TRP CA 1 41 TRP C 1 42 ARG N 102.69 146.61 123.27 115.49 137.00 . . 0 "[ . 1 . 2]"
75 . 1 42 ARG N 1 42 ARG CA 1 42 ARG C 1 43 VAL N 109.43 153.35 127.34 121.68 131.55 . . 0 "[ . 1 . 2]"
76 . 1 43 VAL N 1 43 VAL CA 1 43 VAL C 1 44 GLN N 123.24 167.16 161.07 158.97 162.28 . . 0 "[ . 1 . 2]"
77 . 1 44 GLN N 1 44 GLN CA 1 44 GLN C 1 45 ASP N 117.60 161.52 135.83 128.55 146.52 . . 0 "[ . 1 . 2]"
78 . 1 45 ASP N 1 45 ASP CA 1 45 ASP C 1 46 LYS N 137.10 -159.02 159.74 155.09 168.04 . . 0 "[ . 1 . 2]"
79 . 1 49 HIS N 1 49 HIS CA 1 49 HIS C 1 50 GLU N 97.21 161.09 130.71 123.86 143.81 . . 0 "[ . 1 . 2]"
80 . 1 52 TYR N 1 52 TYR CA 1 52 TYR C 1 53 ALA N 102.23 166.11 139.50 134.09 145.45 . . 0 "[ . 1 . 2]"
81 . 1 53 ALA N 1 53 ALA CA 1 53 ALA C 1 54 PRO N 108.61 153.81 124.51 116.70 140.18 . . 0 "[ . 1 . 2]"
82 . 1 54 PRO N 1 54 PRO CA 1 54 PRO C 1 55 SER N 114.62 163.90 115.49 114.95 114.47 1.04 7 0 "[ . 1 . 2]"
83 . 1 55 SER N 1 55 SER CA 1 55 SER C 1 56 SER N -37.70 -15.74 -12.28 -12.93 -13.65 5.08 9 1 "[ . +1 . 2]"
84 . 1 56 SER N 1 56 SER CA 1 56 SER C 1 57 TYR N -73.40 -9.52 -39.69 -40.29 -41.91 . . 0 "[ . 1 . 2]"
85 . 1 57 TYR N 1 57 TYR CA 1 57 TYR C 1 58 LEU N -26.21 37.67 20.28 16.41 25.99 . . 0 "[ . 1 . 2]"
86 . 1 58 LEU N 1 58 LEU CA 1 58 LEU C 1 59 VAL N 143.73 -152.39 171.52 168.82 172.95 . . 0 "[ . 1 . 2]"
87 . 1 59 VAL N 1 59 VAL CA 1 59 VAL C 1 60 GLU N 92.21 156.09 155.83 135.12 158.36 2.27 10 0 "[ . 1 . 2]"
88 . 1 60 GLU N 1 60 GLU CA 1 60 GLU C 1 61 LYS N 115.37 159.29 146.90 129.72 159.69 0.40 10 0 "[ . 1 . 2]"
stop_
save_
Contact the webmaster for help, if required. Thursday, May 23, 2024 9:16:05 AM GMT (wattos1)