NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
447100 |
2kom   |
16520 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2kom
save_distance_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 462
_TA_constraint_stats_list.Viol_total 7751.84
_TA_constraint_stats_list.Viol_max 3.47
_TA_constraint_stats_list.Viol_rms 0.48
_TA_constraint_stats_list.Viol_average_all_restraints 0.20
_TA_constraint_stats_list.Viol_average_violations_only 0.84
_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 PHI 1 26 LYS C 1 27 LYS N 1 27 LYS CA 1 27 LYS C -139.00 -76.60 -108.06 -99.13 -102.86 1.21 11 0 "[ . 1 . 2]"
2 PSI 1 27 LYS N 1 27 LYS CA 1 27 LYS C 1 28 ILE N 116.80 167.90 139.38 114.41 169.52 2.39 4 0 "[ . 1 . 2]"
3 PHI 1 29 GLY C 1 30 LYS N 1 30 LYS CA 1 30 LYS C -136.00 -88.00 -117.28 -130.78 -136.43 1.83 13 0 "[ . 1 . 2]"
4 PSI 1 30 LYS N 1 30 LYS CA 1 30 LYS C 1 31 ARG N 134.00 168.00 150.80 132.70 170.64 2.64 13 0 "[ . 1 . 2]"
5 PHI 1 30 LYS C 1 31 ARG N 1 31 ARG CA 1 31 ARG C -131.00 -101.00 -105.66 -118.60 -99.13 1.87 13 0 "[ . 1 . 2]"
6 PSI 1 31 ARG N 1 31 ARG CA 1 31 ARG C 1 32 LEU N 127.00 155.00 138.50 126.09 154.51 0.91 6 0 "[ . 1 . 2]"
7 PHI 1 31 ARG C 1 32 LEU N 1 32 LEU CA 1 32 LEU C -152.00 -116.00 -125.80 -120.98 -123.40 0.10 20 0 "[ . 1 . 2]"
8 PSI 1 32 LEU N 1 32 LEU CA 1 32 LEU C 1 33 ASN N 123.00 159.00 134.24 128.24 126.26 . . 0 "[ . 1 . 2]"
9 PHI 1 32 LEU C 1 33 ASN N 1 33 ASN CA 1 33 ASN C -123.50 -87.30 -98.32 -118.51 -91.62 . . 0 "[ . 1 . 2]"
10 PSI 1 33 ASN N 1 33 ASN CA 1 33 ASN C 1 34 ILE N 116.10 137.90 117.09 120.18 117.27 1.49 9 0 "[ . 1 . 2]"
11 PHI 1 33 ASN C 1 34 ILE N 1 34 ILE CA 1 34 ILE C -142.50 -93.40 -121.74 -127.56 -115.05 . . 0 "[ . 1 . 2]"
12 PSI 1 34 ILE N 1 34 ILE CA 1 34 ILE C 1 35 GLN N 122.30 142.30 133.98 129.58 125.02 1.91 7 0 "[ . 1 . 2]"
13 PHI 1 34 ILE C 1 35 GLN N 1 35 GLN CA 1 35 GLN C -123.60 -87.60 -112.45 -125.66 -91.52 2.06 18 0 "[ . 1 . 2]"
14 PSI 1 35 GLN N 1 35 GLN CA 1 35 GLN C 1 36 LEU N 127.50 150.10 128.68 125.97 137.29 1.53 20 0 "[ . 1 . 2]"
15 PHI 1 35 GLN C 1 36 LEU N 1 36 LEU CA 1 36 LEU C -136.00 -116.00 -116.31 -119.04 -121.56 3.10 9 0 "[ . 1 . 2]"
16 PSI 1 36 LEU N 1 36 LEU CA 1 36 LEU C 1 37 LYS N 134.00 154.00 141.36 132.29 153.05 1.71 8 0 "[ . 1 . 2]"
17 PHI 1 36 LEU C 1 37 LYS N 1 37 LYS CA 1 37 LYS C -115.00 -81.00 -105.37 -115.81 -91.04 0.81 5 0 "[ . 1 . 2]"
18 PSI 1 37 LYS N 1 37 LYS CA 1 37 LYS C 1 38 LYS N 114.00 136.00 131.61 134.96 132.67 1.07 4 0 "[ . 1 . 2]"
19 PHI 1 44 GLY C 1 45 PHE N 1 45 PHE CA 1 45 PHE C -157.00 -121.00 -143.55 -156.66 -126.51 . . 0 "[ . 1 . 2]"
20 PSI 1 45 PHE N 1 45 PHE CA 1 45 PHE C 1 46 SER N 143.00 163.00 143.22 142.52 142.26 1.72 16 0 "[ . 1 . 2]"
21 PHI 1 45 PHE C 1 46 SER N 1 46 SER CA 1 46 SER C -138.00 -116.00 -118.45 -120.88 -126.27 1.40 13 0 "[ . 1 . 2]"
22 PSI 1 46 SER N 1 46 SER CA 1 46 SER C 1 47 ILE N 135.00 163.00 153.43 156.97 155.19 1.75 8 0 "[ . 1 . 2]"
23 PHI 1 46 SER C 1 47 ILE N 1 47 ILE CA 1 47 ILE C -146.00 -110.00 -116.02 -126.28 -109.51 0.49 1 0 "[ . 1 . 2]"
24 PSI 1 47 ILE N 1 47 ILE CA 1 47 ILE C 1 48 THR N 142.00 164.00 155.26 150.34 160.80 . . 0 "[ . 1 . 2]"
25 PHI 1 47 ILE C 1 48 THR N 1 48 THR CA 1 48 THR C -152.00 -112.00 -140.15 -152.26 -129.16 0.26 19 0 "[ . 1 . 2]"
26 PSI 1 48 THR N 1 48 THR CA 1 48 THR C 1 49 SER N 125.00 159.00 153.55 159.61 159.23 1.09 2 0 "[ . 1 . 2]"
27 PHI 1 48 THR C 1 49 SER N 1 49 SER CA 1 49 SER C -141.00 -107.00 -128.00 -143.67 -106.22 2.67 11 0 "[ . 1 . 2]"
28 PSI 1 49 SER N 1 49 SER CA 1 49 SER C 1 50 ARG N 132.00 154.00 136.69 149.90 144.74 2.76 19 0 "[ . 1 . 2]"
29 PSI 1 59 PRO N 1 59 PRO CA 1 59 PRO C 1 60 ILE N 136.00 160.00 139.33 134.14 160.00 1.86 17 0 "[ . 1 . 2]"
30 PHI 1 59 PRO C 1 60 ILE N 1 60 ILE CA 1 60 ILE C -118.00 -86.00 -94.45 -96.24 -97.19 0.36 19 0 "[ . 1 . 2]"
31 PSI 1 60 ILE N 1 60 ILE CA 1 60 ILE C 1 61 TYR N 119.00 157.00 131.07 128.63 125.04 . . 0 "[ . 1 . 2]"
32 PHI 1 60 ILE C 1 61 TYR N 1 61 TYR CA 1 61 TYR C -139.00 -107.00 -127.78 -137.99 -118.61 . . 0 "[ . 1 . 2]"
33 PSI 1 61 TYR N 1 61 TYR CA 1 61 TYR C 1 62 VAL N 144.00 176.00 154.90 157.79 155.98 . . 0 "[ . 1 . 2]"
34 PHI 1 61 TYR C 1 62 VAL N 1 62 VAL CA 1 62 VAL C -103.00 -65.00 -78.17 -78.56 -80.06 . . 0 "[ . 1 . 2]"
35 PSI 1 62 VAL N 1 62 VAL CA 1 62 VAL C 1 63 LYS N 120.00 144.00 121.22 129.55 127.03 1.03 17 0 "[ . 1 . 2]"
36 PHI 1 63 LYS C 1 64 ASN N 1 64 ASN CA 1 64 ASN C -175.00 -125.00 -143.22 -159.00 -130.18 . . 0 "[ . 1 . 2]"
37 PSI 1 64 ASN N 1 64 ASN CA 1 64 ASN C 1 65 ILE N 124.00 164.00 153.00 147.83 144.68 . . 0 "[ . 1 . 2]"
38 PHI 1 64 ASN C 1 65 ILE N 1 65 ILE CA 1 65 ILE C -123.00 -91.00 -117.67 -119.20 -119.96 0.93 16 0 "[ . 1 . 2]"
39 PSI 1 65 ILE N 1 65 ILE CA 1 65 ILE C 1 66 LEU N 90.00 130.00 106.94 104.32 103.88 . . 0 "[ . 1 . 2]"
40 PHI 1 69 GLY C 1 70 ALA N 1 70 ALA CA 1 70 ALA C -69.00 -49.00 -61.07 -58.07 -59.58 1.49 18 0 "[ . 1 . 2]"
41 PSI 1 70 ALA N 1 70 ALA CA 1 70 ALA C 1 71 ALA N -48.00 -28.00 -39.30 -48.60 -27.78 0.60 9 0 "[ . 1 . 2]"
42 PHI 1 70 ALA C 1 71 ALA N 1 71 ALA CA 1 71 ALA C -78.00 -58.00 -57.82 -56.88 -57.01 1.35 12 0 "[ . 1 . 2]"
43 PSI 1 71 ALA N 1 71 ALA CA 1 71 ALA C 1 72 ILE N -48.00 -28.00 -41.55 -44.79 -47.16 0.47 1 0 "[ . 1 . 2]"
44 PHI 1 71 ALA C 1 72 ILE N 1 72 ILE CA 1 72 ILE C -78.00 -58.00 -80.27 -81.47 -79.03 3.47 16 0 "[ . 1 . 2]"
45 PSI 1 72 ILE N 1 72 ILE CA 1 72 ILE C 1 73 GLN N -50.00 -30.00 -34.18 -43.66 -29.29 0.71 18 0 "[ . 1 . 2]"
46 PHI 1 72 ILE C 1 73 GLN N 1 73 GLN CA 1 73 GLN C -79.00 -59.00 -61.47 -67.79 -58.05 0.95 3 0 "[ . 1 . 2]"
47 PSI 1 73 GLN N 1 73 GLN CA 1 73 GLN C 1 74 ASP N -50.00 -30.00 -42.73 -43.28 -45.34 . . 0 "[ . 1 . 2]"
48 PHI 1 81 ASP C 1 82 ARG N 1 82 ARG CA 1 82 ARG C -115.00 -83.00 -98.59 -115.19 -85.52 0.19 20 0 "[ . 1 . 2]"
49 PSI 1 82 ARG N 1 82 ARG CA 1 82 ARG C 1 83 LEU N 105.00 143.00 133.81 133.54 130.86 . . 0 "[ . 1 . 2]"
50 PHI 1 82 ARG C 1 83 LEU N 1 83 LEU CA 1 83 LEU C -107.00 -81.00 -87.99 -100.23 -80.74 0.26 1 0 "[ . 1 . 2]"
51 PSI 1 83 LEU N 1 83 LEU CA 1 83 LEU C 1 84 ILE N 114.00 142.00 125.85 117.01 136.01 . . 0 "[ . 1 . 2]"
52 PHI 1 84 ILE C 1 85 GLU N 1 85 GLU CA 1 85 GLU C -158.00 -120.00 -154.68 -150.96 -152.30 0.81 11 0 "[ . 1 . 2]"
53 PSI 1 85 GLU N 1 85 GLU CA 1 85 GLU C 1 86 VAL N 146.00 166.00 149.80 143.00 159.12 3.00 18 0 "[ . 1 . 2]"
54 PHI 1 85 GLU C 1 86 VAL N 1 86 VAL CA 1 86 VAL C -143.00 -121.00 -134.12 -135.29 -136.51 2.03 18 0 "[ . 1 . 2]"
55 PSI 1 86 VAL N 1 86 VAL CA 1 86 VAL C 1 87 ASN N 117.00 151.00 128.01 119.36 136.22 . . 0 "[ . 1 . 2]"
56 PHI 1 88 GLY C 1 89 VAL N 1 89 VAL CA 1 89 VAL C -121.00 -75.00 -107.46 -97.77 -102.83 1.50 13 0 "[ . 1 . 2]"
57 PSI 1 89 VAL N 1 89 VAL CA 1 89 VAL C 1 90 ASP N 124.00 146.00 134.03 123.12 146.45 0.88 17 0 "[ . 1 . 2]"
58 PHI 1 94 LYS C 1 95 SER N 1 95 SER CA 1 95 SER C -95.60 -71.40 -91.66 -96.17 -87.22 0.57 13 0 "[ . 1 . 2]"
59 PSI 1 95 SER N 1 95 SER CA 1 95 SER C 1 96 GLN N 156.30 176.30 160.77 164.33 164.19 1.28 20 0 "[ . 1 . 2]"
60 PHI 1 95 SER C 1 96 GLN N 1 96 GLN CA 1 96 GLN C -70.50 -50.50 -55.07 -49.71 -50.19 0.79 2 0 "[ . 1 . 2]"
61 PSI 1 96 GLN N 1 96 GLN CA 1 96 GLN C 1 97 GLU N -47.40 -27.40 -45.38 -44.38 -44.93 0.53 7 0 "[ . 1 . 2]"
62 PHI 1 96 GLN C 1 97 GLU N 1 97 GLU CA 1 97 GLU C -72.90 -52.90 -61.22 -68.50 -56.86 . . 0 "[ . 1 . 2]"
63 PSI 1 97 GLU N 1 97 GLU CA 1 97 GLU C 1 98 GLU N -52.40 -32.40 -32.62 -35.83 -30.36 2.04 6 0 "[ . 1 . 2]"
64 PHI 1 97 GLU C 1 98 GLU N 1 98 GLU CA 1 98 GLU C -76.90 -56.90 -67.06 -69.74 -71.31 . . 0 "[ . 1 . 2]"
65 PSI 1 98 GLU N 1 98 GLU CA 1 98 GLU C 1 99 VAL N -50.50 -30.50 -39.14 -37.59 -38.26 . . 0 "[ . 1 . 2]"
66 PHI 1 98 GLU C 1 99 VAL N 1 99 VAL CA 1 99 VAL C -75.30 -55.30 -72.10 -71.37 -73.68 0.99 1 0 "[ . 1 . 2]"
67 PSI 1 99 VAL N 1 99 VAL CA 1 99 VAL C 1 100 VAL N -54.90 -34.90 -38.75 -43.56 -34.94 . . 0 "[ . 1 . 2]"
68 PHI 1 99 VAL C 1 100 VAL N 1 100 VAL CA 1 100 VAL C -72.50 -52.50 -66.00 -65.29 -65.64 . . 0 "[ . 1 . 2]"
69 PSI 1 100 VAL N 1 100 VAL CA 1 100 VAL C 1 101 SER N -51.80 -31.80 -41.14 -44.81 -36.64 . . 0 "[ . 1 . 2]"
70 PHI 1 100 VAL C 1 101 SER N 1 101 SER CA 1 101 SER C -72.50 -52.50 -61.96 -64.51 -68.78 . . 0 "[ . 1 . 2]"
71 PSI 1 101 SER N 1 101 SER CA 1 101 SER C 1 102 LEU N -49.20 -28.70 -40.83 -45.43 -30.37 . . 0 "[ . 1 . 2]"
72 PHI 1 101 SER C 1 102 LEU N 1 102 LEU CA 1 102 LEU C -74.40 -54.40 -63.07 -64.33 -66.27 . . 0 "[ . 1 . 2]"
73 PSI 1 102 LEU N 1 102 LEU CA 1 102 LEU C 1 103 LEU N -50.60 -30.60 -39.59 -47.25 -30.29 0.31 8 0 "[ . 1 . 2]"
74 PHI 1 102 LEU C 1 103 LEU N 1 103 LEU CA 1 103 LEU C -78.00 -58.00 -67.33 -65.22 -66.61 . . 0 "[ . 1 . 2]"
75 PSI 1 103 LEU N 1 103 LEU CA 1 103 LEU C 1 104 ARG N -47.80 -25.60 -46.96 -46.49 -47.97 0.83 3 0 "[ . 1 . 2]"
76 PHI 1 103 LEU C 1 104 ARG N 1 104 ARG CA 1 104 ARG C -74.80 -54.80 -60.58 -64.63 -54.70 0.10 16 0 "[ . 1 . 2]"
77 PSI 1 104 ARG N 1 104 ARG CA 1 104 ARG C 1 105 SER N -45.00 -14.00 -36.10 -45.39 -27.08 0.39 17 0 "[ . 1 . 2]"
78 PHI 1 104 ARG C 1 105 SER N 1 105 SER CA 1 105 SER C -92.80 -60.60 -70.44 -82.96 -60.34 0.26 11 0 "[ . 1 . 2]"
79 PSI 1 105 SER N 1 105 SER CA 1 105 SER C 1 106 THR N -43.10 -5.90 -38.88 -45.84 -30.20 2.74 6 0 "[ . 1 . 2]"
80 PHI 1 107 LYS C 1 108 MET N 1 108 MET CA 1 108 MET C -87.70 -52.40 -67.92 -70.41 -71.80 . . 0 "[ . 1 . 2]"
81 PSI 1 108 MET N 1 108 MET CA 1 108 MET C 1 109 GLU N -50.80 6.10 -29.16 -40.81 -50.30 0.42 5 0 "[ . 1 . 2]"
82 PHI 1 110 GLY C 1 111 THR N 1 111 THR CA 1 111 THR C -128.40 -95.20 -100.98 -101.95 -103.93 1.01 7 0 "[ . 1 . 2]"
83 PSI 1 111 THR N 1 111 THR CA 1 111 THR C 1 112 VAL N 120.70 148.70 131.38 124.08 120.37 0.83 1 0 "[ . 1 . 2]"
84 PHI 1 111 THR C 1 112 VAL N 1 112 VAL CA 1 112 VAL C -130.90 -106.90 -113.78 -106.81 -106.91 2.60 18 0 "[ . 1 . 2]"
85 PSI 1 112 VAL N 1 112 VAL CA 1 112 VAL C 1 113 SER N 117.80 149.50 135.34 136.31 135.52 . . 0 "[ . 1 . 2]"
86 PHI 1 112 VAL C 1 113 SER N 1 113 SER CA 1 113 SER C -112.50 -92.50 -95.08 -105.76 -91.10 1.40 18 0 "[ . 1 . 2]"
87 PSI 1 113 SER N 1 113 SER CA 1 113 SER C 1 114 LEU N 115.20 137.70 119.77 114.40 114.02 3.25 15 0 "[ . 1 . 2]"
88 PHI 1 113 SER C 1 114 LEU N 1 114 LEU CA 1 114 LEU C -127.50 -99.80 -109.25 -104.77 -106.92 0.37 15 0 "[ . 1 . 2]"
89 PSI 1 114 LEU N 1 114 LEU CA 1 114 LEU C 1 115 LEU N 119.60 139.60 123.38 118.21 139.59 1.39 18 0 "[ . 1 . 2]"
90 PHI 1 114 LEU C 1 115 LEU N 1 115 LEU CA 1 115 LEU C -125.30 -105.30 -107.71 -112.80 -118.79 1.38 9 0 "[ . 1 . 2]"
91 PSI 1 115 LEU N 1 115 LEU CA 1 115 LEU C 1 116 VAL N 118.50 148.70 117.95 118.97 118.34 2.55 11 0 "[ . 1 . 2]"
92 PHI 1 115 LEU C 1 116 VAL N 1 116 VAL CA 1 116 VAL C -140.00 -116.70 -116.91 -117.41 -117.82 2.01 15 0 "[ . 1 . 2]"
93 PSI 1 116 VAL N 1 116 VAL CA 1 116 VAL C 1 117 PHE N 130.70 160.40 155.62 140.14 162.64 2.24 3 0 "[ . 1 . 2]"
94 PHI 1 116 VAL C 1 117 PHE N 1 117 PHE CA 1 117 PHE C -142.90 -112.50 -116.38 -132.96 -110.92 1.58 6 0 "[ . 1 . 2]"
95 PSI 1 117 PHE N 1 117 PHE CA 1 117 PHE C 1 118 ARG N 116.80 142.10 118.26 114.80 130.49 2.00 3 0 "[ . 1 . 2]"
96 PHI 1 117 PHE C 1 118 ARG N 1 118 ARG CA 1 118 ARG C -137.00 -87.50 -112.40 -131.15 -85.52 1.98 1 0 "[ . 1 . 2]"
97 PSI 1 118 ARG N 1 118 ARG CA 1 118 ARG C 1 119 GLN N 118.70 138.70 126.70 118.16 140.87 2.17 7 0 "[ . 1 . 2]"
98 PHI 1 118 ARG C 1 119 GLN N 1 119 GLN CA 1 119 GLN C -132.40 -80.20 -93.70 -101.59 -129.40 2.85 7 0 "[ . 1 . 2]"
99 PSI 1 119 GLN N 1 119 GLN CA 1 119 GLN C 1 120 GLU N 121.40 141.80 131.55 119.17 143.53 2.23 19 0 "[ . 1 . 2]"
stop_
save_
Contact the webmaster for help, if required. Friday, May 10, 2024 12:18:16 AM GMT (wattos1)