NMR Restraints Grid
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NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
598344 |
2rur   |
11588 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2rur
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 104
_TA_constraint_stats_list.Viol_count 40
_TA_constraint_stats_list.Viol_total 239.66
_TA_constraint_stats_list.Viol_max 2.12
_TA_constraint_stats_list.Viol_rms 0.16
_TA_constraint_stats_list.Viol_average_all_restraints 0.02
_TA_constraint_stats_list.Viol_average_violations_only 0.60
_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 8 ARG C 1 9 VAL N 1 9 VAL CA 1 9 VAL C -170.30 -110.30 -125.49 -111.83 -124.54 0.38 10 0 "[ . 1]"
2 . 1 9 VAL N 1 9 VAL CA 1 9 VAL C 1 10 ARG N 130.10 -169.90 148.48 143.65 137.08 0.64 3 0 "[ . 1]"
3 . 1 9 VAL C 1 10 ARG N 1 10 ARG CA 1 10 ARG C -160.30 -100.30 -114.93 -133.27 -100.24 0.06 3 0 "[ . 1]"
4 . 1 10 ARG N 1 10 ARG CA 1 10 ARG C 1 11 CYS N 108.80 168.80 121.83 107.38 137.90 1.42 3 0 "[ . 1]"
5 . 1 10 ARG C 1 11 CYS N 1 11 CYS CA 1 11 CYS C -171.30 -111.30 -135.80 -138.90 -143.23 . . 0 "[ . 1]"
6 . 1 11 CYS N 1 11 CYS CA 1 11 CYS C 1 12 SER N 129.90 -170.10 147.94 144.70 139.18 . . 0 "[ . 1]"
7 . 1 11 CYS C 1 12 SER N 1 12 SER CA 1 12 SER C -158.50 -98.50 -102.22 -122.37 -96.92 1.58 6 0 "[ . 1]"
8 . 1 12 SER N 1 12 SER CA 1 12 SER C 1 13 HIS N 118.40 178.40 148.72 140.95 158.29 . . 0 "[ . 1]"
9 . 1 12 SER C 1 13 HIS N 1 13 HIS CA 1 13 HIS C -170.10 -110.10 -136.09 -127.24 -133.91 . . 0 "[ . 1]"
10 . 1 13 HIS N 1 13 HIS CA 1 13 HIS C 1 14 LEU N 122.30 -177.70 136.69 129.06 149.29 . . 0 "[ . 1]"
11 . 1 13 HIS C 1 14 LEU N 1 14 LEU CA 1 14 LEU C -167.10 -107.10 -111.99 -118.49 -122.59 1.39 7 0 "[ . 1]"
12 . 1 14 LEU N 1 14 LEU CA 1 14 LEU C 1 15 LEU N 102.60 162.60 131.08 116.48 143.23 . . 0 "[ . 1]"
13 . 1 14 LEU C 1 15 LEU N 1 15 LEU CA 1 15 LEU C -141.90 -81.90 -122.81 -109.66 -116.84 . . 0 "[ . 1]"
14 . 1 15 LEU N 1 15 LEU CA 1 15 LEU C 1 16 VAL N 101.00 161.00 124.76 112.12 134.05 . . 0 "[ . 1]"
15 . 1 35 THR C 1 36 LYS N 1 36 LYS CA 1 36 LYS C -90.90 -30.90 -59.28 -67.16 -52.15 . . 0 "[ . 1]"
16 . 1 36 LYS N 1 36 LYS CA 1 36 LYS C 1 37 GLU N -70.90 -10.90 -42.99 -50.62 -53.87 . . 0 "[ . 1]"
17 . 1 36 LYS C 1 37 GLU N 1 37 GLU CA 1 37 GLU C -92.60 -32.60 -59.16 -61.03 -63.43 . . 0 "[ . 1]"
18 . 1 37 GLU N 1 37 GLU CA 1 37 GLU C 1 38 GLU N -70.00 -10.00 -43.49 -46.39 -39.99 . . 0 "[ . 1]"
19 . 1 37 GLU C 1 38 GLU N 1 38 GLU CA 1 38 GLU C -96.70 -36.70 -66.72 -63.65 -65.69 . . 0 "[ . 1]"
20 . 1 38 GLU N 1 38 GLU CA 1 38 GLU C 1 39 ALA N -71.70 -11.70 -41.65 -51.14 -36.49 . . 0 "[ . 1]"
21 . 1 38 GLU C 1 39 ALA N 1 39 ALA CA 1 39 ALA C -96.70 -36.70 -63.87 -66.12 -72.59 . . 0 "[ . 1]"
22 . 1 39 ALA N 1 39 ALA CA 1 39 ALA C 1 40 LEU N -68.00 -8.00 -40.30 -44.24 -35.77 . . 0 "[ . 1]"
23 . 1 39 ALA C 1 40 LEU N 1 40 LEU CA 1 40 LEU C -92.50 -32.50 -60.90 -61.93 -62.55 . . 0 "[ . 1]"
24 . 1 40 LEU N 1 40 LEU CA 1 40 LEU C 1 41 GLU N -73.10 -13.10 -42.49 -45.47 -37.50 . . 0 "[ . 1]"
25 . 1 40 LEU C 1 41 GLU N 1 41 GLU CA 1 41 GLU C -92.90 -32.90 -62.61 -70.27 -58.39 . . 0 "[ . 1]"
26 . 1 41 GLU N 1 41 GLU CA 1 41 GLU C 1 42 LEU N -71.40 -11.40 -39.73 -36.59 -41.57 . . 0 "[ . 1]"
27 . 1 41 GLU C 1 42 LEU N 1 42 LEU CA 1 42 LEU C -98.10 -38.10 -65.43 -72.29 -62.04 . . 0 "[ . 1]"
28 . 1 42 LEU N 1 42 LEU CA 1 42 LEU C 1 43 ILE N -70.10 -10.10 -45.34 -42.01 -45.71 . . 0 "[ . 1]"
29 . 1 42 LEU C 1 43 ILE N 1 43 ILE CA 1 43 ILE C -95.60 -35.60 -55.05 -53.55 -54.08 . . 0 "[ . 1]"
30 . 1 43 ILE N 1 43 ILE CA 1 43 ILE C 1 44 ASN N -73.00 -13.00 -54.07 -60.49 -47.07 . . 0 "[ . 1]"
31 . 1 43 ILE C 1 44 ASN N 1 44 ASN CA 1 44 ASN C -90.90 -30.90 -59.27 -57.48 -59.49 . . 0 "[ . 1]"
32 . 1 44 ASN N 1 44 ASN CA 1 44 ASN C 1 45 GLY N -69.50 -9.50 -39.50 -47.07 -28.91 . . 0 "[ . 1]"
33 . 1 44 ASN C 1 45 GLY N 1 45 GLY CA 1 45 GLY C -95.80 -35.80 -60.18 -59.73 -60.71 . . 0 "[ . 1]"
34 . 1 45 GLY N 1 45 GLY CA 1 45 GLY C 1 46 TYR N -67.20 -7.20 -48.66 -47.29 -48.98 . . 0 "[ . 1]"
35 . 1 45 GLY C 1 46 TYR N 1 46 TYR CA 1 46 TYR C -101.20 -41.20 -59.43 -61.94 -56.61 . . 0 "[ . 1]"
36 . 1 46 TYR N 1 46 TYR CA 1 46 TYR C 1 47 ILE N -68.90 -8.90 -48.04 -47.10 -48.83 . . 0 "[ . 1]"
37 . 1 46 TYR C 1 47 ILE N 1 47 ILE CA 1 47 ILE C -92.60 -32.60 -55.81 -58.83 -51.12 . . 0 "[ . 1]"
38 . 1 47 ILE N 1 47 ILE CA 1 47 ILE C 1 48 GLN N -74.90 -14.90 -45.92 -45.95 -47.76 . . 0 "[ . 1]"
39 . 1 47 ILE C 1 48 GLN N 1 48 GLN CA 1 48 GLN C -93.00 -33.00 -63.85 -74.34 -58.52 . . 0 "[ . 1]"
40 . 1 48 GLN N 1 48 GLN CA 1 48 GLN C 1 49 LYS N -69.30 -9.30 -42.23 -48.06 -37.76 . . 0 "[ . 1]"
41 . 1 48 GLN C 1 49 LYS N 1 49 LYS CA 1 49 LYS C -93.90 -33.90 -63.71 -62.39 -62.97 . . 0 "[ . 1]"
42 . 1 49 LYS N 1 49 LYS CA 1 49 LYS C 1 50 ILE N -73.20 -13.20 -39.68 -40.96 -41.78 . . 0 "[ . 1]"
43 . 1 49 LYS C 1 50 ILE N 1 50 ILE CA 1 50 ILE C -92.10 -32.10 -66.76 -72.27 -61.42 . . 0 "[ . 1]"
44 . 1 50 ILE N 1 50 ILE CA 1 50 ILE C 1 51 LYS N -71.40 -11.40 -46.11 -47.82 -47.94 . . 0 "[ . 1]"
45 . 1 50 ILE C 1 51 LYS N 1 51 LYS CA 1 51 LYS C -97.10 -37.10 -68.59 -78.11 -62.17 . . 0 "[ . 1]"
46 . 1 51 LYS N 1 51 LYS CA 1 51 LYS C 1 52 SER N -62.20 -2.20 -27.12 -29.08 -32.93 0.53 4 0 "[ . 1]"
47 . 1 51 LYS C 1 52 SER N 1 52 SER CA 1 52 SER C -118.90 -58.90 -80.15 -103.24 -65.51 . . 0 "[ . 1]"
48 . 1 52 SER N 1 52 SER CA 1 52 SER C 1 53 GLY N -32.80 27.20 -14.57 -1.96 -9.04 . . 0 "[ . 1]"
49 . 1 56 ASP C 1 57 PHE N 1 57 PHE CA 1 57 PHE C -88.70 -28.70 -57.78 -65.04 -53.59 . . 0 "[ . 1]"
50 . 1 57 PHE N 1 57 PHE CA 1 57 PHE C 1 58 GLU N -76.10 -16.10 -42.02 -55.60 -24.74 . . 0 "[ . 1]"
51 . 1 57 PHE C 1 58 GLU N 1 58 GLU CA 1 58 GLU C -90.70 -30.70 -61.47 -71.49 -53.14 . . 0 "[ . 1]"
52 . 1 58 GLU N 1 58 GLU CA 1 58 GLU C 1 59 SER N -73.10 -13.10 -33.68 -42.83 -51.00 0.36 10 0 "[ . 1]"
53 . 1 58 GLU C 1 59 SER N 1 59 SER CA 1 59 SER C -93.90 -33.90 -71.31 -67.23 -69.19 . . 0 "[ . 1]"
54 . 1 59 SER N 1 59 SER CA 1 59 SER C 1 60 LEU N -72.00 -12.00 -39.70 -34.93 -38.00 . . 0 "[ . 1]"
55 . 1 59 SER C 1 60 LEU N 1 60 LEU CA 1 60 LEU C -94.90 -34.90 -75.53 -95.20 -64.15 0.30 10 0 "[ . 1]"
56 . 1 60 LEU N 1 60 LEU CA 1 60 LEU C 1 61 ALA N -71.30 -11.30 -41.22 -29.69 -33.88 . . 0 "[ . 1]"
57 . 1 60 LEU C 1 61 ALA N 1 61 ALA CA 1 61 ALA C -94.40 -34.40 -65.46 -63.89 -65.53 . . 0 "[ . 1]"
58 . 1 61 ALA N 1 61 ALA CA 1 61 ALA C 1 62 SER N -70.70 -10.70 -26.21 -49.20 -10.37 0.33 1 0 "[ . 1]"
59 . 1 67 SER C 1 68 SER N 1 68 SER CA 1 68 SER C -89.90 -29.90 -68.71 -75.98 -60.02 . . 0 "[ . 1]"
60 . 1 68 SER N 1 68 SER CA 1 68 SER C 1 69 SER N -64.40 -4.40 -17.64 -20.49 -23.71 . . 0 "[ . 1]"
61 . 1 68 SER C 1 69 SER N 1 69 SER CA 1 69 SER C -96.80 -36.80 -71.39 -84.38 -56.11 . . 0 "[ . 1]"
62 . 1 69 SER N 1 69 SER CA 1 69 SER C 1 70 ALA N -66.30 -6.30 -8.48 -6.78 -6.80 1.83 3 0 "[ . 1]"
63 . 1 69 SER C 1 70 ALA N 1 70 ALA CA 1 70 ALA C -93.80 -33.80 -58.31 -67.09 -51.99 . . 0 "[ . 1]"
64 . 1 70 ALA N 1 70 ALA CA 1 70 ALA C 1 71 LYS N -66.80 -6.80 -34.44 -25.17 -29.00 . . 0 "[ . 1]"
65 . 1 70 ALA C 1 71 LYS N 1 71 LYS CA 1 71 LYS C -110.20 -50.20 -71.22 -66.24 -68.98 . . 0 "[ . 1]"
66 . 1 71 LYS N 1 71 LYS CA 1 71 LYS C 1 72 ALA N -39.70 20.30 -19.52 -35.04 4.44 . . 0 "[ . 1]"
67 . 1 75 ASP C 1 76 LEU N 1 76 LEU CA 1 76 LEU C -132.50 -72.50 -98.03 -91.35 -93.34 . . 0 "[ . 1]"
68 . 1 76 LEU N 1 76 LEU CA 1 76 LEU C 1 77 GLY N -50.20 9.80 -16.12 -35.47 2.38 . . 0 "[ . 1]"
69 . 1 77 GLY C 1 78 ALA N 1 78 ALA CA 1 78 ALA C -135.20 -75.20 -83.68 -91.87 -75.08 0.12 10 0 "[ . 1]"
70 . 1 78 ALA N 1 78 ALA CA 1 78 ALA C 1 79 PHE N 108.90 168.90 114.92 109.91 109.11 0.97 9 0 "[ . 1]"
71 . 1 78 ALA C 1 79 PHE N 1 79 PHE CA 1 79 PHE C -176.60 -116.60 -121.88 -133.91 -115.93 0.67 1 0 "[ . 1]"
72 . 1 79 PHE N 1 79 PHE CA 1 79 PHE C 1 80 SER N 134.90 -165.10 167.70 177.13 176.45 . . 0 "[ . 1]"
73 . 1 85 GLN C 1 86 LYS N 1 86 LYS CA 1 86 LYS C -81.00 -21.00 -51.40 -40.69 -48.39 . . 0 "[ . 1]"
74 . 1 86 LYS N 1 86 LYS CA 1 86 LYS C 1 87 PRO N -78.60 -18.60 -51.18 -55.45 -47.78 . . 0 "[ . 1]"
75 . 1 87 PRO C 1 88 PHE N 1 88 PHE CA 1 88 PHE C -100.20 -40.20 -87.67 -100.53 -68.57 0.33 2 0 "[ . 1]"
76 . 1 88 PHE N 1 88 PHE CA 1 88 PHE C 1 89 GLU N -66.30 -6.30 -47.12 -44.37 -49.88 . . 0 "[ . 1]"
77 . 1 88 PHE C 1 89 GLU N 1 89 GLU CA 1 89 GLU C -93.10 -33.10 -59.67 -58.46 -59.60 . . 0 "[ . 1]"
78 . 1 89 GLU N 1 89 GLU CA 1 89 GLU C 1 90 ASP N -75.80 -15.80 -49.03 -64.28 -30.04 . . 0 "[ . 1]"
79 . 1 89 GLU C 1 90 ASP N 1 90 ASP CA 1 90 ASP C -89.20 -29.20 -59.91 -61.60 -63.18 . . 0 "[ . 1]"
80 . 1 90 ASP N 1 90 ASP CA 1 90 ASP C 1 91 ALA N -72.30 -12.30 -39.30 -48.61 -29.68 . . 0 "[ . 1]"
81 . 1 90 ASP C 1 91 ALA N 1 91 ALA CA 1 91 ALA C -98.20 -38.20 -70.95 -68.29 -70.99 . . 0 "[ . 1]"
82 . 1 91 ALA N 1 91 ALA CA 1 91 ALA C 1 92 SER N -68.80 -8.80 -34.30 -34.72 -37.16 . . 0 "[ . 1]"
83 . 1 91 ALA C 1 92 SER N 1 92 SER CA 1 92 SER C -91.00 -31.00 -62.94 -68.65 -58.82 . . 0 "[ . 1]"
84 . 1 92 SER N 1 92 SER CA 1 92 SER C 1 93 PHE N -73.00 -13.00 -40.32 -31.77 -41.18 . . 0 "[ . 1]"
85 . 1 98 GLY C 1 99 GLU N 1 99 GLU CA 1 99 GLU C -128.90 -68.90 -105.08 -111.81 -125.41 0.29 4 0 "[ . 1]"
86 . 1 99 GLU N 1 99 GLU CA 1 99 GLU C 1 100 MET N 113.40 173.40 147.75 141.17 130.86 . . 0 "[ . 1]"
87 . 1 99 GLU C 1 100 MET N 1 100 MET CA 1 100 MET C -161.10 -101.10 -125.23 -142.23 -104.44 . . 0 "[ . 1]"
88 . 1 100 MET N 1 100 MET CA 1 100 MET C 1 101 SER N 104.10 164.10 130.50 127.96 108.28 . . 0 "[ . 1]"
89 . 1 103 PRO C 1 104 VAL N 1 104 VAL CA 1 104 VAL C -149.40 -89.40 -98.99 -116.60 -89.20 0.20 7 0 "[ . 1]"
90 . 1 104 VAL N 1 104 VAL CA 1 104 VAL C 1 105 PHE N 99.10 159.10 111.84 102.85 123.24 . . 0 "[ . 1]"
91 . 1 104 VAL C 1 105 PHE N 1 105 PHE CA 1 105 PHE C -128.40 -68.40 -83.37 -97.12 -73.28 . . 0 "[ . 1]"
92 . 1 105 PHE N 1 105 PHE CA 1 105 PHE C 1 106 THR N 104.00 164.00 122.44 110.87 133.37 . . 0 "[ . 1]"
93 . 1 109 GLY C 1 110 ILE N 1 110 ILE CA 1 110 ILE C -143.00 -83.00 -94.79 -108.40 -87.64 . . 0 "[ . 1]"
94 . 1 110 ILE N 1 110 ILE CA 1 110 ILE C 1 111 HIS N 96.70 156.70 131.52 126.20 138.49 . . 0 "[ . 1]"
95 . 1 110 ILE C 1 111 HIS N 1 111 HIS CA 1 111 HIS C -149.50 -89.50 -116.61 -110.90 -114.34 . . 0 "[ . 1]"
96 . 1 111 HIS N 1 111 HIS CA 1 111 HIS C 1 112 ILE N 121.60 -178.40 136.43 125.54 152.59 . . 0 "[ . 1]"
97 . 1 111 HIS C 1 112 ILE N 1 112 ILE CA 1 112 ILE C -161.50 -101.50 -105.37 -102.17 -105.75 2.12 2 0 "[ . 1]"
98 . 1 112 ILE N 1 112 ILE CA 1 112 ILE C 1 113 ILE N 111.30 171.30 128.36 117.35 139.50 . . 0 "[ . 1]"
99 . 1 112 ILE C 1 113 ILE N 1 113 ILE CA 1 113 ILE C -163.80 -103.80 -111.92 -107.71 -108.18 0.08 8 0 "[ . 1]"
100 . 1 113 ILE N 1 113 ILE CA 1 113 ILE C 1 114 LEU N 97.20 157.20 121.32 107.43 132.78 . . 0 "[ . 1]"
101 . 1 113 ILE C 1 114 LEU N 1 114 LEU CA 1 114 LEU C -151.40 -91.40 -118.31 -106.09 -112.84 . . 0 "[ . 1]"
102 . 1 114 LEU N 1 114 LEU CA 1 114 LEU C 1 115 ARG N 94.80 154.80 115.42 107.40 101.65 . . 0 "[ . 1]"
103 . 1 114 LEU C 1 115 ARG N 1 115 ARG CA 1 115 ARG C -118.60 -58.60 -87.25 -118.69 -78.35 0.09 5 0 "[ . 1]"
104 . 1 115 ARG N 1 115 ARG CA 1 115 ARG C 1 116 THR N 95.00 155.00 112.82 99.16 130.26 . . 0 "[ . 1]"
stop_
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