NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
645493 |
6urp   |
16667 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_6urp
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 99
_TA_constraint_stats_list.Viol_count 90
_TA_constraint_stats_list.Viol_total 3000.70
_TA_constraint_stats_list.Viol_max 4.71
_TA_constraint_stats_list.Viol_rms 0.43
_TA_constraint_stats_list.Viol_average_all_restraints 0.08
_TA_constraint_stats_list.Viol_average_violations_only 1.67
_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 16 PHE N 1 16 PHE CA 1 16 PHE CB 1 16 PHE CG 160.00 -160.00 -179.65 177.04 174.88 . . 0 "[ . 1 . 2]"
2 . 1 18 TYR N 1 18 TYR CA 1 18 TYR CB 1 18 TYR CG 160.00 -160.00 173.04 170.54 174.48 . . 0 "[ . 1 . 2]"
3 . 1 19 LYS N 1 19 LYS CA 1 19 LYS CB 1 19 LYS CG -80.00 -40.00 -57.41 -55.72 -55.93 . . 0 "[ . 1 . 2]"
4 . 1 23 CYS N 1 23 CYS CA 1 23 CYS CB 1 23 CYS SG -80.00 -40.00 -76.49 -80.03 -74.53 0.03 10 0 "[ . 1 . 2]"
5 . 1 26 CYS N 1 26 CYS CA 1 26 CYS CB 1 26 CYS SG 160.00 -160.00 -170.92 -174.53 -160.37 . . 0 "[ . 1 . 2]"
6 . 1 29 GLN N 1 29 GLN CA 1 29 GLN CB 1 29 GLN CG -80.00 -40.00 -51.97 -51.43 -51.72 . . 0 "[ . 1 . 2]"
7 . 1 33 CYS N 1 33 CYS CA 1 33 CYS CB 1 33 CYS SG 160.00 -160.00 -171.00 -171.14 -171.33 . . 0 "[ . 1 . 2]"
8 . 1 34 GLU N 1 34 GLU CA 1 34 GLU CB 1 34 GLU CG -80.00 -40.00 -79.01 -78.45 -78.46 0.78 16 0 "[ . 1 . 2]"
9 . 1 40 ASN N 1 40 ASN CA 1 40 ASN CB 1 40 ASN CG 40.00 80.00 57.43 53.62 53.23 . . 0 "[ . 1 . 2]"
10 . 1 43 TYR N 1 43 TYR CA 1 43 TYR CB 1 43 TYR CG 160.00 -160.00 166.98 164.67 168.34 . . 0 "[ . 1 . 2]"
11 . 1 46 CYS N 1 46 CYS CA 1 46 CYS CB 1 46 CYS SG -75.00 -45.00 -49.87 -49.84 -50.20 . . 0 "[ . 1 . 2]"
12 . 1 47 HIS N 1 47 HIS CA 1 47 HIS CB 1 47 HIS CG 160.00 -160.00 -171.52 -169.51 -170.64 . . 0 "[ . 1 . 2]"
13 . 1 50 GLN N 1 50 GLN CA 1 50 GLN CB 1 50 GLN CG -80.00 -40.00 -67.10 -66.99 -67.24 . . 0 "[ . 1 . 2]"
14 . 1 1 SER C 1 2 GLU N 1 2 GLU CA 1 2 GLU C -93.70 -33.70 -67.52 -51.70 -59.84 0.58 1 0 "[ . 1 . 2]"
15 . 1 2 GLU N 1 2 GLU CA 1 2 GLU C 1 3 PRO N 107.50 164.90 153.34 105.75 167.04 2.14 9 0 "[ . 1 . 2]"
16 . 1 3 PRO C 1 4 ASP N 1 4 ASP CA 1 4 ASP C -93.50 -53.50 -90.64 -94.62 -94.66 2.05 7 0 "[ . 1 . 2]"
17 . 1 4 ASP N 1 4 ASP CA 1 4 ASP C 1 5 GLU N -75.10 44.90 8.29 -31.14 29.72 . . 0 "[ . 1 . 2]"
18 . 1 4 ASP C 1 5 GLU N 1 5 GLU CA 1 5 GLU C -100.20 -40.20 -86.47 -100.57 -100.83 3.75 20 0 "[ . 1 . 2]"
19 . 1 5 GLU N 1 5 GLU CA 1 5 GLU C 1 6 ILE N -56.60 -16.60 -45.68 -49.59 -50.61 . . 0 "[ . 1 . 2]"
20 . 1 5 GLU C 1 6 ILE N 1 6 ILE CA 1 6 ILE C -86.50 -46.50 -65.58 -69.87 -61.58 . . 0 "[ . 1 . 2]"
21 . 1 6 ILE N 1 6 ILE CA 1 6 ILE C 1 7 CYS N -59.50 -19.50 -41.39 -41.42 -41.67 . . 0 "[ . 1 . 2]"
22 . 1 6 ILE C 1 7 CYS N 1 7 CYS CA 1 7 CYS C -84.40 -44.40 -59.32 -59.91 -60.10 . . 0 "[ . 1 . 2]"
23 . 1 7 CYS N 1 7 CYS CA 1 7 CYS C 1 8 ARG N -58.40 -18.40 -43.46 -43.52 -43.83 . . 0 "[ . 1 . 2]"
24 . 1 7 CYS C 1 8 ARG N 1 8 ARG CA 1 8 ARG C -84.00 -44.00 -65.62 -67.69 -64.09 . . 0 "[ . 1 . 2]"
25 . 1 8 ARG N 1 8 ARG CA 1 8 ARG C 1 9 ALA N -53.10 -13.10 -40.11 -42.38 -36.83 . . 0 "[ . 1 . 2]"
26 . 1 8 ARG C 1 9 ALA N 1 9 ALA CA 1 9 ALA C -91.10 -51.10 -63.08 -61.31 -62.03 . . 0 "[ . 1 . 2]"
27 . 1 9 ALA N 1 9 ALA CA 1 9 ALA C 1 10 ARG N -43.90 -3.90 -12.36 -12.00 -12.10 . . 0 "[ . 1 . 2]"
28 . 1 9 ALA C 1 10 ARG N 1 10 ARG CA 1 10 ARG C -125.20 -76.60 -103.60 -105.32 -102.26 . . 0 "[ . 1 . 2]"
29 . 1 10 ARG N 1 10 ARG CA 1 10 ARG C 1 11 MET N -29.70 16.30 -13.24 -13.80 -12.32 . . 0 "[ . 1 . 2]"
30 . 1 10 ARG C 1 11 MET N 1 11 MET CA 1 11 MET C -145.90 -99.70 -123.17 -122.55 -122.87 . . 0 "[ . 1 . 2]"
31 . 1 11 MET N 1 11 MET CA 1 11 MET C 1 12 THR N 130.30 170.30 157.79 153.47 159.44 . . 0 "[ . 1 . 2]"
32 . 1 11 MET C 1 12 THR N 1 12 THR CA 1 12 THR C -94.70 -54.70 -74.52 -80.17 -73.23 . . 0 "[ . 1 . 2]"
33 . 1 12 THR N 1 12 THR CA 1 12 THR C 1 13 HIS N 146.90 -173.10 161.27 145.75 163.54 1.15 2 0 "[ . 1 . 2]"
34 . 1 12 THR C 1 13 HIS N 1 13 HIS CA 1 13 HIS C -80.60 -40.60 -64.93 -43.09 -62.80 . . 0 "[ . 1 . 2]"
35 . 1 13 HIS N 1 13 HIS CA 1 13 HIS C 1 14 LYS N -57.60 -17.60 -42.25 -43.57 -40.89 . . 0 "[ . 1 . 2]"
36 . 1 13 HIS C 1 14 LYS N 1 14 LYS CA 1 14 LYS C -88.10 -48.10 -60.47 -61.90 -59.73 . . 0 "[ . 1 . 2]"
37 . 1 14 LYS N 1 14 LYS CA 1 14 LYS C 1 15 GLU N -61.40 -21.40 -42.77 -45.40 -41.42 . . 0 "[ . 1 . 2]"
38 . 1 14 LYS C 1 15 GLU N 1 15 GLU CA 1 15 GLU C -86.10 -46.10 -68.28 -69.24 -67.20 . . 0 "[ . 1 . 2]"
39 . 1 15 GLU N 1 15 GLU CA 1 15 GLU C 1 16 PHE N -58.50 -18.50 -45.90 -54.15 -44.33 . . 0 "[ . 1 . 2]"
40 . 1 15 GLU C 1 16 PHE N 1 16 PHE CA 1 16 PHE C -84.60 -44.60 -59.84 -55.12 -58.95 . . 0 "[ . 1 . 2]"
41 . 1 16 PHE N 1 16 PHE CA 1 16 PHE C 1 17 ASN N -64.60 -24.60 -45.15 -45.52 -45.70 . . 0 "[ . 1 . 2]"
42 . 1 16 PHE C 1 17 ASN N 1 17 ASN CA 1 17 ASN C -85.40 -45.40 -63.18 -62.84 -63.01 . . 0 "[ . 1 . 2]"
43 . 1 17 ASN N 1 17 ASN CA 1 17 ASN C 1 18 TYR N -58.60 -18.60 -42.07 -41.74 -41.81 . . 0 "[ . 1 . 2]"
44 . 1 17 ASN C 1 18 TYR N 1 18 TYR CA 1 18 TYR C -82.50 -42.50 -60.67 -60.45 -60.58 . . 0 "[ . 1 . 2]"
45 . 1 18 TYR N 1 18 TYR CA 1 18 TYR C 1 19 LYS N -64.90 -24.90 -54.26 -52.89 -53.33 . . 0 "[ . 1 . 2]"
46 . 1 18 TYR C 1 19 LYS N 1 19 LYS CA 1 19 LYS C -82.60 -42.60 -62.90 -63.56 -61.72 . . 0 "[ . 1 . 2]"
47 . 1 19 LYS N 1 19 LYS CA 1 19 LYS C 1 20 SER N -61.80 -21.80 -39.26 -39.98 -38.30 . . 0 "[ . 1 . 2]"
48 . 1 19 LYS C 1 20 SER N 1 20 SER CA 1 20 SER C -83.40 -43.40 -58.54 -58.78 -58.80 . . 0 "[ . 1 . 2]"
49 . 1 20 SER N 1 20 SER CA 1 20 SER C 1 21 ASN N -61.90 -21.90 -42.26 -42.34 -42.38 . . 0 "[ . 1 . 2]"
50 . 1 20 SER C 1 21 ASN N 1 21 ASN CA 1 21 ASN C -86.30 -46.30 -63.11 -62.71 -62.83 . . 0 "[ . 1 . 2]"
51 . 1 21 ASN N 1 21 ASN CA 1 21 ASN C 1 22 VAL N -61.30 -21.30 -36.72 -37.39 -36.08 . . 0 "[ . 1 . 2]"
52 . 1 21 ASN C 1 22 VAL N 1 22 VAL CA 1 22 VAL C -85.60 -45.60 -64.06 -64.10 -64.19 . . 0 "[ . 1 . 2]"
53 . 1 22 VAL N 1 22 VAL CA 1 22 VAL C 1 23 CYS N -60.40 -20.40 -47.57 -48.28 -46.91 . . 0 "[ . 1 . 2]"
54 . 1 22 VAL C 1 23 CYS N 1 23 CYS CA 1 23 CYS C -87.20 -47.20 -67.53 -67.10 -67.15 . . 0 "[ . 1 . 2]"
55 . 1 23 CYS N 1 23 CYS CA 1 23 CYS C 1 24 ASN N -47.70 -5.50 -40.00 -39.09 -39.50 . . 0 "[ . 1 . 2]"
56 . 1 23 CYS C 1 24 ASN N 1 24 ASN CA 1 24 ASN C -90.80 -50.80 -63.94 -65.61 -62.02 . . 0 "[ . 1 . 2]"
57 . 1 24 ASN N 1 24 ASN CA 1 24 ASN C 1 25 GLY N -51.30 -4.30 -28.67 -29.87 -27.85 . . 0 "[ . 1 . 2]"
58 . 1 27 GLY C 1 28 ASP N 1 28 ASP CA 1 28 ASP C -99.20 -39.20 -95.88 -96.66 -94.51 . . 0 "[ . 1 . 2]"
59 . 1 28 ASP N 1 28 ASP CA 1 28 ASP C 1 29 GLN N -70.90 30.10 12.06 11.81 11.70 . . 0 "[ . 1 . 2]"
60 . 1 28 ASP C 1 29 GLN N 1 29 GLN CA 1 29 GLN C -124.30 -84.30 -100.93 -100.56 -100.69 . . 0 "[ . 1 . 2]"
61 . 1 29 GLN N 1 29 GLN CA 1 29 GLN C 1 30 VAL N -17.80 28.00 9.83 9.59 9.54 . . 0 "[ . 1 . 2]"
62 . 1 29 GLN C 1 30 VAL N 1 30 VAL CA 1 30 VAL C -80.30 -40.30 -43.92 -45.97 -42.66 . . 0 "[ . 1 . 2]"
63 . 1 30 VAL N 1 30 VAL CA 1 30 VAL C 1 31 ALA N -65.30 -25.30 -52.16 -51.29 -51.39 . . 0 "[ . 1 . 2]"
64 . 1 30 VAL C 1 31 ALA N 1 31 ALA CA 1 31 ALA C -81.60 -41.60 -66.11 -67.41 -63.16 . . 0 "[ . 1 . 2]"
65 . 1 31 ALA N 1 31 ALA CA 1 31 ALA C 1 32 ALA N -61.80 -21.80 -40.56 -40.20 -40.27 . . 0 "[ . 1 . 2]"
66 . 1 31 ALA C 1 32 ALA N 1 32 ALA CA 1 32 ALA C -85.60 -45.60 -65.07 -64.94 -65.02 . . 0 "[ . 1 . 2]"
67 . 1 32 ALA N 1 32 ALA CA 1 32 ALA C 1 33 CYS N -61.00 -21.00 -41.29 -41.43 -41.58 . . 0 "[ . 1 . 2]"
68 . 1 32 ALA C 1 33 CYS N 1 33 CYS CA 1 33 CYS C -86.60 -46.60 -66.74 -67.66 -65.91 . . 0 "[ . 1 . 2]"
69 . 1 33 CYS N 1 33 CYS CA 1 33 CYS C 1 34 GLU N -57.70 -17.70 -33.84 -34.92 -32.33 . . 0 "[ . 1 . 2]"
70 . 1 33 CYS C 1 34 GLU N 1 34 GLU CA 1 34 GLU C -88.60 -48.60 -81.88 -83.15 -80.73 . . 0 "[ . 1 . 2]"
71 . 1 34 GLU N 1 34 GLU CA 1 34 GLU C 1 35 ALA N -51.70 -6.30 -16.38 -16.13 -16.27 . . 0 "[ . 1 . 2]"
72 . 1 34 GLU C 1 35 ALA N 1 35 ALA CA 1 35 ALA C -88.00 -48.00 -47.39 -48.48 -46.01 1.99 17 0 "[ . 1 . 2]"
73 . 1 35 ALA N 1 35 ALA CA 1 35 ALA C 1 36 GLU N -60.90 -0.90 -58.69 -55.44 -56.60 0.88 12 0 "[ . 1 . 2]"
74 . 1 35 ALA C 1 36 GLU N 1 36 GLU CA 1 36 GLU C -121.00 -40.20 -100.73 -104.46 -95.14 . . 0 "[ . 1 . 2]"
75 . 1 36 GLU N 1 36 GLU CA 1 36 GLU C 1 37 CYS N -65.50 40.30 41.40 39.84 45.01 4.71 17 0 "[ . 1 . 2]"
76 . 1 37 CYS C 1 38 PHE N 1 38 PHE CA 1 38 PHE C 43.90 83.90 71.09 69.96 72.40 . . 0 "[ . 1 . 2]"
77 . 1 38 PHE N 1 38 PHE CA 1 38 PHE C 1 39 ARG N -1.70 54.10 7.30 5.92 5.92 . . 0 "[ . 1 . 2]"
78 . 1 38 PHE C 1 39 ARG N 1 39 ARG CA 1 39 ARG C -106.30 -66.30 -96.78 -99.85 -94.27 . . 0 "[ . 1 . 2]"
79 . 1 39 ARG N 1 39 ARG CA 1 39 ARG C 1 40 ASN N 51.40 91.40 77.16 76.92 76.77 . . 0 "[ . 1 . 2]"
80 . 1 40 ASN C 1 41 ASP N 1 41 ASP CA 1 41 ASP C -82.60 -42.60 -69.24 -70.29 -68.11 . . 0 "[ . 1 . 2]"
81 . 1 41 ASP N 1 41 ASP CA 1 41 ASP C 1 42 VAL N -58.50 -18.50 -31.24 -31.08 -31.17 . . 0 "[ . 1 . 2]"
82 . 1 41 ASP C 1 42 VAL N 1 42 VAL CA 1 42 VAL C -83.30 -43.30 -62.49 -61.86 -61.88 . . 0 "[ . 1 . 2]"
83 . 1 42 VAL N 1 42 VAL CA 1 42 VAL C 1 43 TYR N -60.60 -20.60 -43.70 -44.13 -44.18 . . 0 "[ . 1 . 2]"
84 . 1 42 VAL C 1 43 TYR N 1 43 TYR CA 1 43 TYR C -83.70 -43.70 -56.13 -56.04 -56.17 . . 0 "[ . 1 . 2]"
85 . 1 43 TYR N 1 43 TYR CA 1 43 TYR C 1 44 THR N -65.20 -25.20 -49.11 -48.28 -48.29 . . 0 "[ . 1 . 2]"
86 . 1 43 TYR C 1 44 THR N 1 44 THR CA 1 44 THR C -83.20 -43.20 -57.65 -57.87 -57.97 . . 0 "[ . 1 . 2]"
87 . 1 44 THR N 1 44 THR CA 1 44 THR C 1 45 ALA N -61.90 -21.90 -50.20 -50.79 -49.09 . . 0 "[ . 1 . 2]"
88 . 1 44 THR C 1 45 ALA N 1 45 ALA CA 1 45 ALA C -85.80 -45.80 -56.63 -55.68 -56.28 . . 0 "[ . 1 . 2]"
89 . 1 45 ALA N 1 45 ALA CA 1 45 ALA C 1 46 CYS N -60.60 -20.60 -45.24 -46.15 -41.28 . . 0 "[ . 1 . 2]"
90 . 1 45 ALA C 1 46 CYS N 1 46 CYS CA 1 46 CYS C -85.30 -45.30 -68.72 -69.03 -69.09 . . 0 "[ . 1 . 2]"
91 . 1 46 CYS N 1 46 CYS CA 1 46 CYS C 1 47 HIS N -60.60 -20.60 -43.21 -45.06 -40.10 . . 0 "[ . 1 . 2]"
92 . 1 46 CYS C 1 47 HIS N 1 47 HIS CA 1 47 HIS C -87.20 -47.20 -66.54 -66.89 -65.53 . . 0 "[ . 1 . 2]"
93 . 1 47 HIS N 1 47 HIS CA 1 47 HIS C 1 48 GLU N -56.50 -16.50 -43.04 -44.09 -42.50 . . 0 "[ . 1 . 2]"
94 . 1 47 HIS C 1 48 GLU N 1 48 GLU CA 1 48 GLU C -89.10 -49.10 -68.63 -69.38 -67.14 . . 0 "[ . 1 . 2]"
95 . 1 48 GLU N 1 48 GLU CA 1 48 GLU C 1 49 ALA N -48.90 -8.90 -27.37 -29.25 -26.45 . . 0 "[ . 1 . 2]"
96 . 1 48 GLU C 1 49 ALA N 1 49 ALA CA 1 49 ALA C -102.40 -62.40 -77.42 -78.13 -76.08 . . 0 "[ . 1 . 2]"
97 . 1 49 ALA N 1 49 ALA CA 1 49 ALA C 1 50 GLN N -33.50 6.50 -23.38 -24.82 -22.81 . . 0 "[ . 1 . 2]"
98 . 1 49 ALA C 1 50 GLN N 1 50 GLN CA 1 50 GLN C -88.30 -45.90 -91.68 -91.62 -91.71 3.92 15 0 "[ . 1 . 2]"
99 . 1 50 GLN N 1 50 GLN CA 1 50 GLN C 1 51 LYS N 112.00 163.60 134.79 133.92 132.84 . . 0 "[ . 1 . 2]"
stop_
save_
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