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 |
|
|
402667 |
1wfo   |
10076 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_1wfo
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 90
_TA_constraint_stats_list.Viol_count 181
_TA_constraint_stats_list.Viol_total 2764.21
_TA_constraint_stats_list.Viol_max 5.49
_TA_constraint_stats_list.Viol_rms 0.35
_TA_constraint_stats_list.Viol_average_all_restraints 0.08
_TA_constraint_stats_list.Viol_average_violations_only 0.76
_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 34 ILE C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -157.80 -97.80 -133.19 -147.61 -121.38 . . 0 "[ . 1 . 2]"
2 PSI 1 35 LEU N 1 35 LEU CA 1 35 LEU C 1 36 PHE N 115.90 175.90 153.07 149.23 160.97 . . 0 "[ . 1 . 2]"
3 PHI 1 35 LEU C 1 36 PHE N 1 36 PHE CA 1 36 PHE C -139.50 -79.50 -116.63 -113.65 -113.84 . . 0 "[ . 1 . 2]"
4 PSI 1 36 PHE N 1 36 PHE CA 1 36 PHE C 1 37 PRO N 94.20 154.20 91.99 91.91 91.51 5.49 15 1 "[ . 1 + 2]"
5 PHI 1 37 PRO C 1 38 GLU N 1 38 GLU CA 1 38 GLU C -173.80 -113.80 -116.31 -124.30 -112.32 1.48 11 0 "[ . 1 . 2]"
6 PSI 1 38 GLU N 1 38 GLU CA 1 38 GLU C 1 39 VAL N 107.30 167.30 114.46 115.90 114.74 . . 0 "[ . 1 . 2]"
7 PHI 1 38 GLU C 1 39 VAL N 1 39 VAL CA 1 39 VAL C -140.10 -80.10 -140.71 -140.94 -141.27 3.09 15 0 "[ . 1 . 2]"
8 PSI 1 39 VAL N 1 39 VAL CA 1 39 VAL C 1 40 ARG N 99.00 159.00 117.53 123.47 119.52 . . 0 "[ . 1 . 2]"
9 PHI 1 39 VAL C 1 40 ARG N 1 40 ARG CA 1 40 ARG C -156.40 -96.40 -109.14 -128.18 -99.10 . . 0 "[ . 1 . 2]"
10 PSI 1 40 ARG N 1 40 ARG CA 1 40 ARG C 1 41 THR N 135.80 -164.20 -164.94 -169.76 -161.50 2.70 6 0 "[ . 1 . 2]"
11 PHI 1 43 SER C 1 44 VAL N 1 44 VAL CA 1 44 VAL C -166.70 -106.70 -138.77 -153.68 -115.10 . . 0 "[ . 1 . 2]"
12 PSI 1 44 VAL N 1 44 VAL CA 1 44 VAL C 1 45 ARG N 118.00 178.00 170.29 172.44 171.18 0.22 5 0 "[ . 1 . 2]"
13 PHI 1 44 VAL C 1 45 ARG N 1 45 ARG CA 1 45 ARG C -164.00 -104.00 -155.96 -164.44 -147.43 0.44 11 0 "[ . 1 . 2]"
14 PSI 1 45 ARG N 1 45 ARG CA 1 45 ARG C 1 46 LEU N 104.20 164.20 109.67 107.69 106.17 0.24 5 0 "[ . 1 . 2]"
15 PHI 1 45 ARG C 1 46 LEU N 1 46 LEU CA 1 46 LEU C -154.40 -94.40 -109.40 -119.31 -101.37 . . 0 "[ . 1 . 2]"
16 PSI 1 46 LEU N 1 46 LEU CA 1 46 LEU C 1 47 ILE N 109.30 169.30 169.68 168.51 170.49 1.19 15 0 "[ . 1 . 2]"
17 PHI 1 46 LEU C 1 47 ILE N 1 47 ILE CA 1 47 ILE C -160.30 -100.30 -137.11 -140.28 -132.84 . . 0 "[ . 1 . 2]"
18 PSI 1 47 ILE N 1 47 ILE CA 1 47 ILE C 1 48 TRP N 115.20 175.20 147.55 140.44 140.20 . . 0 "[ . 1 . 2]"
19 PHI 1 48 TRP C 1 49 GLN N 1 49 GLN CA 1 49 GLN C -151.00 -91.00 -135.97 -142.88 -130.03 . . 0 "[ . 1 . 2]"
20 PSI 1 49 GLN N 1 49 GLN CA 1 49 GLN C 1 50 PRO N 102.80 162.80 162.19 161.49 160.55 0.63 10 0 "[ . 1 . 2]"
21 PHI 1 60 ALA C 1 61 TYR N 1 61 TYR CA 1 61 TYR C -161.60 -101.60 -141.67 -148.96 -134.46 . . 0 "[ . 1 . 2]"
22 PSI 1 61 TYR N 1 61 TYR CA 1 61 TYR C 1 62 GLN N 117.50 177.50 172.50 167.38 175.15 . . 0 "[ . 1 . 2]"
23 PHI 1 61 TYR C 1 62 GLN N 1 62 GLN CA 1 62 GLN C -167.00 -107.00 -137.34 -140.47 -141.32 . . 0 "[ . 1 . 2]"
24 PSI 1 62 GLN N 1 62 GLN CA 1 62 GLN C 1 63 ILE N 101.10 161.10 134.32 137.95 135.37 . . 0 "[ . 1 . 2]"
25 PHI 1 62 GLN C 1 63 ILE N 1 63 ILE CA 1 63 ILE C -146.20 -86.20 -126.28 -132.05 -123.01 . . 0 "[ . 1 . 2]"
26 PSI 1 63 ILE N 1 63 ILE CA 1 63 ILE C 1 64 THR N 93.80 153.80 110.83 116.99 114.90 . . 0 "[ . 1 . 2]"
27 PHI 1 63 ILE C 1 64 THR N 1 64 THR CA 1 64 THR C -146.00 -86.00 -104.36 -117.02 -88.77 . . 0 "[ . 1 . 2]"
28 PSI 1 64 THR N 1 64 THR CA 1 64 THR C 1 65 HIS N 103.20 163.20 130.08 128.02 125.98 0.68 18 0 "[ . 1 . 2]"
29 PHI 1 64 THR C 1 65 HIS N 1 65 HIS CA 1 65 HIS C -158.70 -98.70 -124.93 -157.57 -113.44 . . 0 "[ . 1 . 2]"
30 PSI 1 65 HIS N 1 65 HIS CA 1 65 HIS C 1 66 ARG N 123.60 -176.40 132.48 129.99 128.32 0.27 16 0 "[ . 1 . 2]"
31 PHI 1 65 HIS C 1 66 ARG N 1 66 ARG CA 1 66 ARG C -161.70 -101.70 -158.67 -162.53 -137.63 0.83 12 0 "[ . 1 . 2]"
32 PSI 1 66 ARG N 1 66 ARG CA 1 66 ARG C 1 67 LEU N 128.10 -171.90 145.31 127.76 -174.79 0.34 14 0 "[ . 1 . 2]"
33 PHI 1 74 THR C 1 75 ALA N 1 75 ALA CA 1 75 ALA C -128.70 -68.70 -115.56 -97.43 -104.79 1.20 5 0 "[ . 1 . 2]"
34 PSI 1 75 ALA N 1 75 ALA CA 1 75 ALA C 1 76 THR N 107.30 167.30 133.82 145.23 134.64 . . 0 "[ . 1 . 2]"
35 PHI 1 76 THR C 1 77 VAL N 1 77 VAL CA 1 77 VAL C -142.50 -82.50 -88.83 -99.66 -82.51 . . 0 "[ . 1 . 2]"
36 PSI 1 77 VAL N 1 77 VAL CA 1 77 VAL C 1 78 GLU N 100.20 160.20 144.98 125.68 158.99 . . 0 "[ . 1 . 2]"
37 PHI 1 77 VAL C 1 78 GLU N 1 78 GLU CA 1 78 GLU C -161.40 -101.40 -131.98 -146.32 -119.22 . . 0 "[ . 1 . 2]"
38 PSI 1 78 GLU N 1 78 GLU CA 1 78 GLU C 1 79 VAL N 107.00 167.00 135.54 131.06 136.74 . . 0 "[ . 1 . 2]"
39 PHI 1 78 GLU C 1 79 VAL N 1 79 VAL CA 1 79 VAL C -142.60 -82.60 -92.22 -97.32 -85.33 . . 0 "[ . 1 . 2]"
40 PSI 1 79 VAL N 1 79 VAL CA 1 79 VAL C 1 80 LEU N 96.50 156.50 131.05 130.05 129.22 . . 0 "[ . 1 . 2]"
41 PHI 1 79 VAL C 1 80 LEU N 1 80 LEU CA 1 80 LEU C -145.30 -85.30 -111.36 -123.11 -105.91 . . 0 "[ . 1 . 2]"
42 PSI 1 80 LEU N 1 80 LEU CA 1 80 LEU C 1 81 ALA N 112.30 172.30 171.68 167.26 172.76 0.46 19 0 "[ . 1 . 2]"
43 PHI 1 80 LEU C 1 81 ALA N 1 81 ALA CA 1 81 ALA C -132.40 -72.40 -78.45 -83.25 -74.94 . . 0 "[ . 1 . 2]"
44 PSI 1 81 ALA N 1 81 ALA CA 1 81 ALA C 1 82 PRO N 109.50 169.50 167.65 165.65 168.88 . . 0 "[ . 1 . 2]"
45 PHI 1 85 ARG C 1 86 GLN N 1 86 GLN CA 1 86 GLN C -157.70 -97.70 -145.58 -154.52 -126.52 . . 0 "[ . 1 . 2]"
46 PSI 1 86 GLN N 1 86 GLN CA 1 86 GLN C 1 87 TYR N 128.20 -171.80 165.42 157.37 179.68 . . 0 "[ . 1 . 2]"
47 PHI 1 86 GLN C 1 87 TYR N 1 87 TYR CA 1 87 TYR C -159.90 -99.90 -148.37 -151.17 -156.29 1.21 15 0 "[ . 1 . 2]"
48 PSI 1 87 TYR N 1 87 TYR CA 1 87 TYR C 1 88 THR N 99.50 159.50 142.63 125.10 159.58 0.08 1 0 "[ . 1 . 2]"
49 PHI 1 87 TYR C 1 88 THR N 1 88 THR CA 1 88 THR C -143.40 -83.40 -102.77 -111.47 -115.10 . . 0 "[ . 1 . 2]"
50 PSI 1 88 THR N 1 88 THR CA 1 88 THR C 1 89 ALA N 96.30 156.30 126.91 117.09 134.38 . . 0 "[ . 1 . 2]"
51 PHI 1 88 THR C 1 89 ALA N 1 89 ALA CA 1 89 ALA C -145.80 -85.80 -106.28 -107.86 -110.51 . . 0 "[ . 1 . 2]"
52 PSI 1 89 ALA N 1 89 ALA CA 1 89 ALA C 1 90 THR N 113.40 173.40 124.75 114.14 154.00 . . 0 "[ . 1 . 2]"
53 PHI 1 95 GLU C 1 96 SER N 1 96 SER CA 1 96 SER C -165.70 -105.70 -151.82 -153.71 -155.67 . . 0 "[ . 1 . 2]"
54 PSI 1 96 SER N 1 96 SER CA 1 96 SER C 1 97 VAL N 129.60 -170.40 -177.75 165.62 -169.09 1.31 10 0 "[ . 1 . 2]"
55 PHI 1 96 SER C 1 97 VAL N 1 97 VAL CA 1 97 VAL C -136.30 -76.30 -125.49 -123.36 -125.42 0.82 16 0 "[ . 1 . 2]"
56 PSI 1 97 VAL N 1 97 VAL CA 1 97 VAL C 1 98 TYR N 101.20 161.20 131.11 102.49 147.72 . . 0 "[ . 1 . 2]"
57 PHI 1 97 VAL C 1 98 TYR N 1 98 TYR CA 1 98 TYR C -154.50 -94.50 -118.08 -122.73 -123.49 . . 0 "[ . 1 . 2]"
58 PSI 1 98 TYR N 1 98 TYR CA 1 98 TYR C 1 99 LEU N 117.40 177.40 130.65 120.14 140.02 . . 0 "[ . 1 . 2]"
59 PHI 1 98 TYR C 1 99 LEU N 1 99 LEU CA 1 99 LEU C -139.10 -79.10 -92.83 -96.58 -97.40 . . 0 "[ . 1 . 2]"
60 PSI 1 99 LEU N 1 99 LEU CA 1 99 LEU C 1 100 PHE N 95.20 155.20 117.89 121.12 119.59 . . 0 "[ . 1 . 2]"
61 PHI 1 99 LEU C 1 100 PHE N 1 100 PHE CA 1 100 PHE C -154.10 -94.10 -100.60 -102.35 -104.14 1.99 18 0 "[ . 1 . 2]"
62 PSI 1 100 PHE N 1 100 PHE CA 1 100 PHE C 1 101 ARG N 113.10 173.10 112.83 112.56 112.31 3.02 17 0 "[ . 1 . 2]"
63 PHI 1 100 PHE C 1 101 ARG N 1 101 ARG CA 1 101 ARG C -153.50 -93.50 -103.29 -101.40 -102.11 . . 0 "[ . 1 . 2]"
64 PSI 1 101 ARG N 1 101 ARG CA 1 101 ARG C 1 102 ILE N 108.60 168.60 111.84 107.90 115.65 0.70 17 0 "[ . 1 . 2]"
65 PHI 1 101 ARG C 1 102 ILE N 1 102 ILE CA 1 102 ILE C -158.10 -98.10 -98.20 -97.15 -97.54 1.08 20 0 "[ . 1 . 2]"
66 PSI 1 102 ILE N 1 102 ILE CA 1 102 ILE C 1 103 THR N 105.70 165.70 137.80 136.73 136.35 . . 0 "[ . 1 . 2]"
67 PHI 1 102 ILE C 1 103 THR N 1 103 THR CA 1 103 THR C -147.80 -87.80 -148.10 -148.93 -146.56 1.13 13 0 "[ . 1 . 2]"
68 PSI 1 103 THR N 1 103 THR CA 1 103 THR C 1 104 ALA N 103.20 163.20 158.52 152.00 163.14 . . 0 "[ . 1 . 2]"
69 PHI 1 103 THR C 1 104 ALA N 1 104 ALA CA 1 104 ALA C -156.60 -96.60 -113.30 -115.95 -116.69 . . 0 "[ . 1 . 2]"
70 PSI 1 104 ALA N 1 104 ALA CA 1 104 ALA C 1 105 GLN N 113.00 173.00 156.88 140.68 162.10 . . 0 "[ . 1 . 2]"
71 PHI 1 104 ALA C 1 105 GLN N 1 105 GLN CA 1 105 GLN C -136.40 -76.50 -119.79 -117.21 -118.71 . . 0 "[ . 1 . 2]"
72 PSI 1 105 GLN N 1 105 GLN CA 1 105 GLN C 1 106 THR N 107.20 167.20 123.13 125.87 125.54 . . 0 "[ . 1 . 2]"
73 PHI 1 105 GLN C 1 106 THR N 1 106 THR CA 1 106 THR C -123.50 -63.50 -123.39 -124.44 -121.46 0.94 14 0 "[ . 1 . 2]"
74 PSI 1 106 THR N 1 106 THR CA 1 106 THR C 1 107 ARG N 141.10 -158.90 -169.78 -168.27 -168.28 . . 0 "[ . 1 . 2]"
75 PHI 1 106 THR C 1 107 ARG N 1 107 ARG CA 1 107 ARG C -91.60 -31.60 -75.06 -80.56 -62.04 . . 0 "[ . 1 . 2]"
76 PSI 1 107 ARG N 1 107 ARG CA 1 107 ARG C 1 108 LYS N -52.70 7.30 -7.87 -20.11 2.82 . . 0 "[ . 1 . 2]"
77 PHI 1 111 GLY C 1 112 GLU N 1 112 GLU CA 1 112 GLU C -107.90 -47.90 -50.91 -61.22 -47.23 0.67 3 0 "[ . 1 . 2]"
78 PSI 1 112 GLU N 1 112 GLU CA 1 112 GLU C 1 113 ALA N 114.70 174.70 167.19 166.85 166.26 . . 0 "[ . 1 . 2]"
79 PHI 1 113 ALA C 1 114 ALA N 1 114 ALA CA 1 114 ALA C -140.20 -80.20 -92.94 -99.04 -87.61 . . 0 "[ . 1 . 2]"
80 PSI 1 114 ALA N 1 114 ALA CA 1 114 ALA C 1 115 GLU N 111.60 171.60 120.28 121.75 121.42 . . 0 "[ . 1 . 2]"
81 PHI 1 114 ALA C 1 115 GLU N 1 115 GLU CA 1 115 GLU C -156.30 -96.30 -98.45 -98.41 -99.59 0.36 13 0 "[ . 1 . 2]"
82 PSI 1 115 GLU N 1 115 GLU CA 1 115 GLU C 1 116 ALA N 120.10 -179.90 124.74 127.21 126.43 . . 0 "[ . 1 . 2]"
83 PHI 1 115 GLU C 1 116 ALA N 1 116 ALA CA 1 116 ALA C -177.60 -117.60 -134.66 -134.83 -135.14 . . 0 "[ . 1 . 2]"
84 PSI 1 116 ALA N 1 116 ALA CA 1 116 ALA C 1 117 LEU N 118.40 178.40 125.01 120.00 133.43 . . 0 "[ . 1 . 2]"
85 PHI 1 116 ALA C 1 117 LEU N 1 117 LEU CA 1 117 LEU C -140.20 -80.20 -92.89 -88.65 -90.24 . . 0 "[ . 1 . 2]"
86 PSI 1 117 LEU N 1 117 LEU CA 1 117 LEU C 1 118 VAL N 109.80 169.80 144.08 135.73 154.34 . . 0 "[ . 1 . 2]"
87 PHI 1 117 LEU C 1 118 VAL N 1 118 VAL CA 1 118 VAL C -177.70 -117.70 -147.47 -151.13 -152.07 . . 0 "[ . 1 . 2]"
88 PSI 1 118 VAL N 1 118 VAL CA 1 118 VAL C 1 119 VAL N 115.50 175.50 125.59 121.23 130.59 . . 0 "[ . 1 . 2]"
89 PHI 1 118 VAL C 1 119 VAL N 1 119 VAL CA 1 119 VAL C -140.80 -80.80 -84.48 -87.57 -89.04 0.48 19 0 "[ . 1 . 2]"
90 PSI 1 119 VAL N 1 119 VAL CA 1 119 VAL C 1 120 THR N 102.60 162.60 149.14 139.09 158.93 . . 0 "[ . 1 . 2]"
stop_
save_
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