NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
492840 |
2kc5   |
16061 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2kc5
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 94
_TA_constraint_stats_list.Viol_count 21
_TA_constraint_stats_list.Viol_total 489.72
_TA_constraint_stats_list.Viol_max 9.26
_TA_constraint_stats_list.Viol_rms 0.25
_TA_constraint_stats_list.Viol_average_all_restraints 0.01
_TA_constraint_stats_list.Viol_average_violations_only 1.17
_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 4 GLU C 1 5 ILE N 1 5 ILE CA 1 5 ILE C -131.80 -71.80 -120.44 -118.40 -119.29 9.26 10 1 "[ . + . 2]"
2 . 1 5 ILE N 1 5 ILE CA 1 5 ILE C 1 6 ALA N 101.20 161.20 131.92 128.59 126.01 . . 0 "[ . 1 . 2]"
3 . 1 12 PRO C 1 13 LYS N 1 13 LYS CA 1 13 LYS C -90.30 -30.30 -53.25 -52.12 -52.74 . . 0 "[ . 1 . 2]"
4 . 1 13 LYS N 1 13 LYS CA 1 13 LYS C 1 14 ALA N -76.40 -16.40 -47.33 -57.15 -31.77 . . 0 "[ . 1 . 2]"
5 . 1 13 LYS C 1 14 ALA N 1 14 ALA CA 1 14 ALA C -89.70 -29.70 -65.17 -68.85 -63.09 . . 0 "[ . 1 . 2]"
6 . 1 14 ALA N 1 14 ALA CA 1 14 ALA C 1 15 GLN N -69.30 -9.30 -40.89 -41.49 -41.86 . . 0 "[ . 1 . 2]"
7 . 1 14 ALA C 1 15 GLN N 1 15 GLN CA 1 15 GLN C -96.50 -36.50 -70.59 -74.98 -61.01 . . 0 "[ . 1 . 2]"
8 . 1 15 GLN N 1 15 GLN CA 1 15 GLN C 1 16 VAL N -70.80 -10.80 -41.17 -40.13 -40.18 . . 0 "[ . 1 . 2]"
9 . 1 15 GLN C 1 16 VAL N 1 16 VAL CA 1 16 VAL C -98.00 -38.00 -61.14 -64.57 -58.22 . . 0 "[ . 1 . 2]"
10 . 1 16 VAL N 1 16 VAL CA 1 16 VAL C 1 17 GLN N -69.00 -9.00 -44.21 -47.12 -40.37 . . 0 "[ . 1 . 2]"
11 . 1 16 VAL C 1 17 GLN N 1 17 GLN CA 1 17 GLN C -91.00 -31.00 -61.08 -60.78 -61.15 . . 0 "[ . 1 . 2]"
12 . 1 17 GLN N 1 17 GLN CA 1 17 GLN C 1 18 ALA N -76.20 -16.20 -52.57 -51.54 -52.38 . . 0 "[ . 1 . 2]"
13 . 1 17 GLN C 1 18 ALA N 1 18 ALA CA 1 18 ALA C -92.50 -32.50 -63.40 -63.67 -64.02 . . 0 "[ . 1 . 2]"
14 . 1 18 ALA N 1 18 ALA CA 1 18 ALA C 1 19 ALA N -71.10 -11.10 -40.97 -49.47 -38.50 . . 0 "[ . 1 . 2]"
15 . 1 18 ALA C 1 19 ALA N 1 19 ALA CA 1 19 ALA C -95.10 -35.10 -62.56 -59.18 -60.43 . . 0 "[ . 1 . 2]"
16 . 1 19 ALA N 1 19 ALA CA 1 19 ALA C 1 20 PHE N -73.10 -13.10 -47.96 -51.81 -39.25 . . 0 "[ . 1 . 2]"
17 . 1 19 ALA C 1 20 PHE N 1 20 PHE CA 1 20 PHE C -94.80 -34.80 -69.37 -68.79 -69.52 . . 0 "[ . 1 . 2]"
18 . 1 20 PHE N 1 20 PHE CA 1 20 PHE C 1 21 GLU N -70.10 -10.10 -27.13 -31.69 -24.09 . . 0 "[ . 1 . 2]"
19 . 1 20 PHE C 1 21 GLU N 1 21 GLU CA 1 21 GLU C -94.90 -34.90 -64.72 -69.78 -59.95 . . 0 "[ . 1 . 2]"
20 . 1 21 GLU N 1 21 GLU CA 1 21 GLU C 1 22 GLU N -73.20 -13.20 -34.31 -31.62 -32.42 . . 0 "[ . 1 . 2]"
21 . 1 21 GLU C 1 22 GLU N 1 22 GLU CA 1 22 GLU C -96.80 -36.80 -75.61 -77.58 -79.65 . . 0 "[ . 1 . 2]"
22 . 1 22 GLU N 1 22 GLU CA 1 22 GLU C 1 23 ILE N -69.10 -9.10 -46.22 -54.82 -41.49 . . 0 "[ . 1 . 2]"
23 . 1 22 GLU C 1 23 ILE N 1 23 ILE CA 1 23 ILE C -97.50 -37.50 -62.48 -61.28 -61.85 . . 0 "[ . 1 . 2]"
24 . 1 23 ILE N 1 23 ILE CA 1 23 ILE C 1 24 ALA N -69.70 -9.70 -40.12 -45.83 -30.68 . . 0 "[ . 1 . 2]"
25 . 1 23 ILE C 1 24 ALA N 1 24 ALA CA 1 24 ALA C -92.20 -32.10 -65.09 -65.22 -66.10 . . 0 "[ . 1 . 2]"
26 . 1 24 ALA N 1 24 ALA CA 1 24 ALA C 1 25 ARG N -66.70 -6.70 -30.11 -38.48 -23.79 . . 0 "[ . 1 . 2]"
27 . 1 52 TRP C 1 53 THR N 1 53 THR CA 1 53 THR C -149.80 -89.80 -101.13 -113.87 -85.00 4.80 17 0 "[ . 1 . 2]"
28 . 1 53 THR N 1 53 THR CA 1 53 THR C 1 54 GLY N 102.20 162.20 158.51 153.42 163.20 1.00 11 0 "[ . 1 . 2]"
29 . 1 54 GLY C 1 55 CYS N 1 55 CYS CA 1 55 CYS C -170.50 -110.50 -140.17 -145.76 -133.52 . . 0 "[ . 1 . 2]"
30 . 1 55 CYS N 1 55 CYS CA 1 55 CYS C 1 56 VAL N 121.00 -179.00 147.95 150.25 149.22 . . 0 "[ . 1 . 2]"
31 . 1 55 CYS C 1 56 VAL N 1 56 VAL CA 1 56 VAL C -163.40 -103.40 -121.70 -131.63 -103.50 . . 0 "[ . 1 . 2]"
32 . 1 56 VAL N 1 56 VAL CA 1 56 VAL C 1 57 ILE N 99.30 159.30 143.98 143.98 143.55 . . 0 "[ . 1 . 2]"
33 . 1 56 VAL C 1 57 ILE N 1 57 ILE CA 1 57 ILE C -141.00 -81.00 -124.96 -136.59 -111.23 . . 0 "[ . 1 . 2]"
34 . 1 57 ILE N 1 57 ILE CA 1 57 ILE C 1 58 THR N 105.30 165.30 149.86 145.63 141.64 . . 0 "[ . 1 . 2]"
35 . 1 61 MET C 1 62 LEU N 1 62 LEU CA 1 62 LEU C -150.10 -90.10 -136.06 -143.75 -124.57 . . 0 "[ . 1 . 2]"
36 . 1 62 LEU N 1 62 LEU CA 1 62 LEU C 1 63 SER N 94.20 154.20 124.91 116.57 128.51 . . 0 "[ . 1 . 2]"
37 . 1 62 LEU C 1 63 SER N 1 63 SER CA 1 63 SER C -159.20 -99.20 -137.57 -139.56 -140.57 . . 0 "[ . 1 . 2]"
38 . 1 63 SER N 1 63 SER CA 1 63 SER C 1 64 ALA N 111.60 171.60 134.45 122.52 143.19 . . 0 "[ . 1 . 2]"
39 . 1 64 ALA C 1 65 VAL N 1 65 VAL CA 1 65 VAL C -151.40 -91.50 -137.77 -137.61 -138.09 . . 0 "[ . 1 . 2]"
40 . 1 65 VAL N 1 65 VAL CA 1 65 VAL C 1 66 ILE N 118.20 178.20 147.05 140.16 151.88 . . 0 "[ . 1 . 2]"
41 . 1 65 VAL C 1 66 ILE N 1 66 ILE CA 1 66 ILE C -154.40 -94.40 -138.92 -143.81 -130.76 . . 0 "[ . 1 . 2]"
42 . 1 66 ILE N 1 66 ILE CA 1 66 ILE C 1 67 PHE N 97.10 157.10 138.86 142.94 141.91 . . 0 "[ . 1 . 2]"
43 . 1 66 ILE C 1 67 PHE N 1 67 PHE CA 1 67 PHE C -157.80 -97.80 -128.45 -141.54 -115.00 . . 0 "[ . 1 . 2]"
44 . 1 67 PHE N 1 67 PHE CA 1 67 PHE C 1 68 PRO N 129.80 -170.20 143.79 136.81 133.79 . . 0 "[ . 1 . 2]"
45 . 1 77 ARG C 1 78 LYS N 1 78 LYS CA 1 78 LYS C -124.00 -64.00 -90.30 -124.17 -73.45 0.17 2 0 "[ . 1 . 2]"
46 . 1 78 LYS N 1 78 LYS CA 1 78 LYS C 1 79 VAL N 114.00 174.00 150.28 172.93 162.13 . . 0 "[ . 1 . 2]"
47 . 1 81 GLU C 1 82 LYS N 1 82 LYS CA 1 82 LYS C -138.00 -78.00 -111.75 -122.86 -104.76 . . 0 "[ . 1 . 2]"
48 . 1 82 LYS N 1 82 LYS CA 1 82 LYS C 1 83 ILE N 103.00 163.00 143.32 142.73 142.37 . . 0 "[ . 1 . 2]"
49 . 1 84 GLY C 1 85 LEU N 1 85 LEU CA 1 85 LEU C -140.90 -80.90 -113.47 -125.20 -105.00 . . 0 "[ . 1 . 2]"
50 . 1 85 LEU N 1 85 LEU CA 1 85 LEU C 1 86 GLN N 112.00 172.00 137.40 124.75 155.31 . . 0 "[ . 1 . 2]"
51 . 1 90 GLY C 1 91 THR N 1 91 THR CA 1 91 THR C -117.90 -57.90 -65.50 -80.05 -60.26 . . 0 "[ . 1 . 2]"
52 . 1 91 THR N 1 91 THR CA 1 91 THR C 1 92 MET N 96.40 156.40 131.63 130.94 130.92 . . 0 "[ . 1 . 2]"
53 . 1 91 THR C 1 92 MET N 1 92 MET CA 1 92 MET C -153.30 -93.30 -142.98 -142.54 -144.16 . . 0 "[ . 1 . 2]"
54 . 1 92 MET N 1 92 MET CA 1 92 MET C 1 93 THR N 112.50 172.50 138.42 143.32 141.92 . . 0 "[ . 1 . 2]"
55 . 1 92 MET C 1 93 THR N 1 93 THR CA 1 93 THR C -122.50 -62.50 -80.85 -78.35 -79.33 . . 0 "[ . 1 . 2]"
56 . 1 93 THR N 1 93 THR CA 1 93 THR C 1 94 PHE N 96.10 156.10 131.75 113.29 141.71 . . 0 "[ . 1 . 2]"
57 . 1 93 THR C 1 94 PHE N 1 94 PHE CA 1 94 PHE C -144.50 -84.50 -105.00 -99.21 -102.17 . . 0 "[ . 1 . 2]"
58 . 1 94 PHE N 1 94 PHE CA 1 94 PHE C 1 95 THR N 110.20 170.20 134.89 134.13 132.66 . . 0 "[ . 1 . 2]"
59 . 1 95 THR C 1 96 VAL N 1 96 VAL CA 1 96 VAL C -112.50 -52.50 -73.06 -76.57 -68.08 . . 0 "[ . 1 . 2]"
60 . 1 96 VAL N 1 96 VAL CA 1 96 VAL C 1 97 GLY N 99.10 159.10 120.88 114.39 110.86 . . 0 "[ . 1 . 2]"
61 . 1 104 GLN C 1 105 TYR N 1 105 TYR CA 1 105 TYR C -160.40 -100.40 -154.33 -148.76 -150.51 0.14 13 0 "[ . 1 . 2]"
62 . 1 105 TYR N 1 105 TYR CA 1 105 TYR C 1 106 LEU N 119.80 179.80 171.51 163.29 -179.15 1.05 3 0 "[ . 1 . 2]"
63 . 1 105 TYR C 1 106 LEU N 1 106 LEU CA 1 106 LEU C -153.50 -93.50 -110.35 -106.52 -108.42 . . 0 "[ . 1 . 2]"
64 . 1 106 LEU N 1 106 LEU CA 1 106 LEU C 1 107 SER N 112.90 172.90 138.29 130.35 126.11 . . 0 "[ . 1 . 2]"
65 . 1 108 CYS C 1 109 SER N 1 109 SER CA 1 109 SER C -111.20 -51.20 -71.51 -66.90 -67.09 . . 0 "[ . 1 . 2]"
66 . 1 109 SER N 1 109 SER CA 1 109 SER C 1 110 LEU N 99.20 159.20 135.46 123.93 145.63 . . 0 "[ . 1 . 2]"
67 . 1 119 SER C 1 120 ILE N 1 120 ILE CA 1 120 ILE C -92.70 -32.70 -61.16 -58.34 -59.70 . . 0 "[ . 1 . 2]"
68 . 1 120 ILE N 1 120 ILE CA 1 120 ILE C 1 121 GLU N -69.70 -9.70 -29.24 -28.57 -31.17 . . 0 "[ . 1 . 2]"
69 . 1 120 ILE C 1 121 GLU N 1 121 GLU CA 1 121 GLU C -92.30 -32.30 -71.84 -85.26 -64.39 . . 0 "[ . 1 . 2]"
70 . 1 121 GLU N 1 121 GLU CA 1 121 GLU C 1 122 GLU N -70.20 -10.20 -44.13 -45.60 -46.72 . . 0 "[ . 1 . 2]"
71 . 1 121 GLU C 1 122 GLU N 1 122 GLU CA 1 122 GLU C -95.10 -35.10 -65.22 -63.13 -63.24 . . 0 "[ . 1 . 2]"
72 . 1 122 GLU N 1 122 GLU CA 1 122 GLU C 1 123 GLY N -70.80 -10.80 -32.65 -32.05 -33.42 . . 0 "[ . 1 . 2]"
73 . 1 122 GLU C 1 123 GLY N 1 123 GLY CA 1 123 GLY C -98.30 -38.30 -56.91 -64.15 -49.01 . . 0 "[ . 1 . 2]"
74 . 1 123 GLY N 1 123 GLY CA 1 123 GLY C 1 124 GLN N -71.50 -11.50 -48.94 -58.39 -60.79 . . 0 "[ . 1 . 2]"
75 . 1 123 GLY C 1 124 GLN N 1 124 GLN CA 1 124 GLN C -95.40 -35.40 -72.53 -96.33 -61.59 0.93 13 0 "[ . 1 . 2]"
76 . 1 124 GLN N 1 124 GLN CA 1 124 GLN C 1 125 ARG N -68.90 -8.90 -50.28 -57.62 -36.97 . . 0 "[ . 1 . 2]"
77 . 1 124 GLN C 1 125 ARG N 1 125 ARG CA 1 125 ARG C -93.60 -33.60 -64.54 -71.01 -57.41 . . 0 "[ . 1 . 2]"
78 . 1 125 ARG N 1 125 ARG CA 1 125 ARG C 1 126 LEU N -68.90 -8.90 -35.04 -46.70 -17.61 . . 0 "[ . 1 . 2]"
79 . 1 125 ARG C 1 126 LEU N 1 126 LEU CA 1 126 LEU C -96.30 -36.30 -81.17 -78.62 -79.66 . . 0 "[ . 1 . 2]"
80 . 1 126 LEU N 1 126 LEU CA 1 126 LEU C 1 127 THR N -70.40 -10.40 -27.84 -39.41 -18.94 . . 0 "[ . 1 . 2]"
81 . 1 126 LEU C 1 127 THR N 1 127 THR CA 1 127 THR C -98.50 -38.50 -66.28 -71.64 -58.96 . . 0 "[ . 1 . 2]"
82 . 1 127 THR N 1 127 THR CA 1 127 THR C 1 128 ASP N -70.40 -10.40 -43.59 -38.05 -39.75 . . 0 "[ . 1 . 2]"
83 . 1 127 THR C 1 128 ASP N 1 128 ASP CA 1 128 ASP C -93.80 -33.80 -65.90 -71.21 -59.71 . . 0 "[ . 1 . 2]"
84 . 1 128 ASP N 1 128 ASP CA 1 128 ASP C 1 129 ASP N -67.00 -7.00 -46.45 -55.00 -41.12 . . 0 "[ . 1 . 2]"
85 . 1 128 ASP C 1 129 ASP N 1 129 ASP CA 1 129 ASP C -94.70 -34.70 -64.54 -65.50 -66.20 . . 0 "[ . 1 . 2]"
86 . 1 129 ASP N 1 129 ASP CA 1 129 ASP C 1 130 CYS N -68.30 -8.30 -33.60 -40.17 -25.71 . . 0 "[ . 1 . 2]"
87 . 1 129 ASP C 1 130 CYS N 1 130 CYS CA 1 130 CYS C -99.00 -39.00 -68.41 -73.39 -63.13 . . 0 "[ . 1 . 2]"
88 . 1 130 CYS N 1 130 CYS CA 1 130 CYS C 1 131 ALA N -68.80 -8.80 -36.83 -40.06 -41.27 . . 0 "[ . 1 . 2]"
89 . 1 130 CYS C 1 131 ALA N 1 131 ALA CA 1 131 ALA C -93.10 -33.10 -64.54 -78.96 -52.34 . . 0 "[ . 1 . 2]"
90 . 1 131 ALA N 1 131 ALA CA 1 131 ALA C 1 132 ARG N -72.60 -12.60 -50.44 -52.92 -53.97 . . 0 "[ . 1 . 2]"
91 . 1 131 ALA C 1 132 ARG N 1 132 ARG CA 1 132 ARG C -94.60 -34.60 -58.36 -82.60 -46.82 . . 0 "[ . 1 . 2]"
92 . 1 132 ARG N 1 132 ARG CA 1 132 ARG C 1 133 MET N -72.50 -12.50 -46.84 -58.22 -24.47 . . 0 "[ . 1 . 2]"
93 . 1 132 ARG C 1 133 MET N 1 133 MET CA 1 133 MET C -96.30 -36.30 -51.50 -60.88 -39.55 . . 0 "[ . 1 . 2]"
94 . 1 133 MET N 1 133 MET CA 1 133 MET C 1 134 ILE N -71.40 -11.40 -42.59 -45.51 -48.23 . . 0 "[ . 1 . 2]"
stop_
save_
save_dihedral_constraint_statistics_2
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 1
_TA_constraint_stats_list.Viol_count 1
_TA_constraint_stats_list.Viol_total 5.62
_TA_constraint_stats_list.Viol_max 0.28
_TA_constraint_stats_list.Viol_rms 0.06
_TA_constraint_stats_list.Viol_average_all_restraints 0.01
_TA_constraint_stats_list.Viol_average_violations_only 0.28
_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 2 THR CA 1 2 THR N 1 1 MET C 1 1 MET CA 170.00 -170.00 177.94 169.72 -174.99 0.28 3 0 "[ . 1 . 2]"
stop_
save_
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