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 |
|
|
494343 |
2l7q   |
17370 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2l7q
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 98
_TA_constraint_stats_list.Viol_count 367
_TA_constraint_stats_list.Viol_total 7041.56
_TA_constraint_stats_list.Viol_max 8.81
_TA_constraint_stats_list.Viol_rms 0.52
_TA_constraint_stats_list.Viol_average_all_restraints 0.18
_TA_constraint_stats_list.Viol_average_violations_only 0.96
_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 12 PHE C 1 13 THR N 1 13 THR CA 1 13 THR C -168.60 -94.80 -120.70 -107.87 -113.77 0.72 6 0 "[ . 1 . 2]"
2 . 1 13 THR N 1 13 THR CA 1 13 THR C 1 14 VAL N 129.40 -177.00 129.96 127.69 135.98 1.71 16 0 "[ . 1 . 2]"
3 . 1 13 THR C 1 14 VAL N 1 14 VAL CA 1 14 VAL C -140.00 -83.80 -101.95 -104.06 -104.43 . . 0 "[ . 1 . 2]"
4 . 1 14 VAL N 1 14 VAL CA 1 14 VAL C 1 15 GLU N 101.10 151.90 111.84 110.95 109.42 0.26 7 0 "[ . 1 . 2]"
5 . 1 14 VAL C 1 15 GLU N 1 15 GLU CA 1 15 GLU C -145.70 -105.70 -109.46 -130.57 -103.36 2.34 6 0 "[ . 1 . 2]"
6 . 1 15 GLU N 1 15 GLU CA 1 15 GLU C 1 16 SER N 126.30 166.30 132.81 123.91 159.46 2.39 20 0 "[ . 1 . 2]"
7 . 1 15 GLU C 1 16 SER N 1 16 SER CA 1 16 SER C -158.40 -84.20 -140.24 -158.82 -104.30 0.42 18 0 "[ . 1 . 2]"
8 . 1 16 SER N 1 16 SER CA 1 16 SER C 1 17 MET N 102.10 169.90 140.54 131.41 131.29 0.52 15 0 "[ . 1 . 2]"
9 . 1 27 GLU C 1 28 THR N 1 28 THR CA 1 28 THR C -150.20 -78.80 -115.53 -96.38 -104.79 . . 0 "[ . 1 . 2]"
10 . 1 28 THR N 1 28 THR CA 1 28 THR C 1 29 VAL N 115.10 167.90 121.02 112.20 137.72 2.90 19 0 "[ . 1 . 2]"
11 . 1 28 THR C 1 29 VAL N 1 29 VAL CA 1 29 VAL C -141.60 -101.60 -108.94 -107.81 -110.08 1.20 15 0 "[ . 1 . 2]"
12 . 1 29 VAL N 1 29 VAL CA 1 29 VAL C 1 30 GLU N 123.20 163.20 142.31 122.93 159.03 0.27 18 0 "[ . 1 . 2]"
13 . 1 29 VAL C 1 30 GLU N 1 30 GLU CA 1 30 GLU C -148.20 -75.40 -96.90 -106.16 -107.29 . . 0 "[ . 1 . 2]"
14 . 1 30 GLU N 1 30 GLU CA 1 30 GLU C 1 31 ILE N 97.10 139.70 115.88 98.39 136.48 . . 0 "[ . 1 . 2]"
15 . 1 30 GLU C 1 31 ILE N 1 31 ILE CA 1 31 ILE C -140.90 -82.90 -95.99 -92.55 -95.25 1.23 20 0 "[ . 1 . 2]"
16 . 1 31 ILE N 1 31 ILE CA 1 31 ILE C 1 32 ARG N 100.70 149.30 106.18 107.21 105.47 2.09 12 0 "[ . 1 . 2]"
17 . 1 31 ILE C 1 32 ARG N 1 32 ARG CA 1 32 ARG C -156.70 -66.90 -91.77 -88.37 -90.91 . . 0 "[ . 1 . 2]"
18 . 1 32 ARG N 1 32 ARG CA 1 32 ARG C 1 33 LEU N 102.60 142.60 112.53 102.16 133.17 0.44 20 0 "[ . 1 . 2]"
19 . 1 32 ARG C 1 33 LEU N 1 33 LEU CA 1 33 LEU C -149.40 -102.00 -119.82 -138.17 -101.85 0.15 1 0 "[ . 1 . 2]"
20 . 1 33 LEU N 1 33 LEU CA 1 33 LEU C 1 34 GLU N 131.30 178.90 131.72 130.87 130.74 2.58 19 0 "[ . 1 . 2]"
21 . 1 33 LEU C 1 34 GLU N 1 34 GLU CA 1 34 GLU C -172.40 -106.80 -134.56 -153.31 -117.88 . . 0 "[ . 1 . 2]"
22 . 1 34 GLU N 1 34 GLU CA 1 34 GLU C 1 35 ILE N 112.90 164.10 116.14 111.44 110.77 2.57 1 0 "[ . 1 . 2]"
23 . 1 34 GLU C 1 35 ILE N 1 35 ILE CA 1 35 ILE C -160.30 -59.30 -103.10 -125.04 -85.74 . . 0 "[ . 1 . 2]"
24 . 1 35 ILE N 1 35 ILE CA 1 35 ILE C 1 36 LYS N 63.30 -171.10 111.75 84.23 141.61 . . 0 "[ . 1 . 2]"
25 . 1 35 ILE C 1 36 LYS N 1 36 LYS CA 1 36 LYS C -140.10 -48.90 -99.51 -105.38 -109.86 . . 0 "[ . 1 . 2]"
26 . 1 36 LYS N 1 36 LYS CA 1 36 LYS C 1 37 PRO N 68.70 -177.90 105.15 97.96 92.93 . . 0 "[ . 1 . 2]"
27 . 1 46 TYR C 1 47 THR N 1 47 THR CA 1 47 THR C -159.20 -97.20 -122.13 -100.97 -110.44 0.83 9 0 "[ . 1 . 2]"
28 . 1 47 THR N 1 47 THR CA 1 47 THR C 1 48 LEU N 133.70 173.70 137.94 133.36 133.01 1.60 16 0 "[ . 1 . 2]"
29 . 1 47 THR C 1 48 LEU N 1 48 LEU CA 1 48 LEU C -164.10 -107.90 -114.09 -107.74 -109.75 1.05 12 0 "[ . 1 . 2]"
30 . 1 48 LEU N 1 48 LEU CA 1 48 LEU C 1 49 ARG N 113.70 166.10 120.77 118.83 117.91 1.65 4 0 "[ . 1 . 2]"
31 . 1 48 LEU C 1 49 ARG N 1 49 ARG CA 1 49 ARG C -150.00 -108.20 -117.47 -150.62 -106.24 1.96 11 0 "[ . 1 . 2]"
32 . 1 49 ARG N 1 49 ARG CA 1 49 ARG C 1 50 TYR N 105.50 155.70 133.13 124.03 116.01 0.34 9 0 "[ . 1 . 2]"
33 . 1 49 ARG C 1 50 TYR N 1 50 TYR CA 1 50 TYR C -147.40 -105.40 -110.66 -135.38 -104.14 1.26 11 0 "[ . 1 . 2]"
34 . 1 50 TYR N 1 50 TYR CA 1 50 TYR C 1 51 PHE N 107.30 174.30 140.36 123.27 169.52 . . 0 "[ . 1 . 2]"
35 . 1 50 TYR C 1 51 PHE N 1 51 PHE CA 1 51 PHE C -154.20 -97.80 -141.00 -154.52 -127.37 0.32 6 0 "[ . 1 . 2]"
36 . 1 51 PHE N 1 51 PHE CA 1 51 PHE C 1 52 GLN N 108.20 148.20 140.97 146.83 144.32 1.98 17 0 "[ . 1 . 2]"
37 . 1 56 LYS N 1 56 LYS CA 1 56 LYS C 1 57 GLY N 133.90 173.90 135.45 133.80 133.49 3.28 10 0 "[ . 1 . 2]"
38 . 1 56 LYS C 1 57 GLY N 1 57 GLY CA 1 57 GLY C 115.20 -104.80 -177.71 -177.21 170.08 . . 0 "[ . 1 . 2]"
39 . 1 57 GLY N 1 57 GLY CA 1 57 GLY C 1 58 SER N 120.10 -141.50 177.58 142.70 -140.13 1.37 4 0 "[ . 1 . 2]"
40 . 1 57 GLY C 1 58 SER N 1 58 SER CA 1 58 SER C -158.40 -101.80 -119.61 -148.96 -99.60 2.20 17 0 "[ . 1 . 2]"
41 . 1 58 SER N 1 58 SER CA 1 58 SER C 1 59 LEU N 106.90 163.90 118.39 106.20 143.64 0.70 16 0 "[ . 1 . 2]"
42 . 1 58 SER C 1 59 LEU N 1 59 LEU CA 1 59 LEU C -160.20 -94.60 -99.22 -118.59 -92.39 2.21 20 0 "[ . 1 . 2]"
43 . 1 59 LEU N 1 59 LEU CA 1 59 LEU C 1 60 LYS N 103.60 170.20 115.28 132.49 124.34 . . 0 "[ . 1 . 2]"
44 . 1 59 LEU C 1 60 LYS N 1 60 LYS CA 1 60 LYS C -147.90 -104.90 -115.70 -141.75 -103.75 1.15 4 0 "[ . 1 . 2]"
45 . 1 60 LYS N 1 60 LYS CA 1 60 LYS C 1 61 MET N 120.40 175.00 151.20 156.68 152.46 1.57 15 0 "[ . 1 . 2]"
46 . 1 65 THR C 1 66 VAL N 1 66 VAL CA 1 66 VAL C -157.80 -62.80 -83.49 -84.25 -87.36 . . 0 "[ . 1 . 2]"
47 . 1 66 VAL N 1 66 VAL CA 1 66 VAL C 1 67 LEU N 108.90 151.10 124.27 108.69 137.51 0.21 18 0 "[ . 1 . 2]"
48 . 1 66 VAL C 1 67 LEU N 1 67 LEU CA 1 67 LEU C -122.50 -53.90 -82.07 -75.65 -81.31 . . 0 "[ . 1 . 2]"
49 . 1 67 LEU N 1 67 LEU CA 1 67 LEU C 1 68 LYS N 97.00 155.20 133.99 131.71 125.79 . . 0 "[ . 1 . 2]"
50 . 1 67 LEU C 1 68 LYS N 1 68 LYS CA 1 68 LYS C -145.80 -49.00 -104.22 -135.44 -61.03 . . 0 "[ . 1 . 2]"
51 . 1 68 LYS N 1 68 LYS CA 1 68 LYS C 1 69 PRO N 79.00 -178.60 134.26 138.74 130.64 . . 0 "[ . 1 . 2]"
52 . 1 76 ASN C 1 77 GLU N 1 77 GLU CA 1 77 GLU C 177.10 -42.90 -106.16 -73.89 -74.56 . . 0 "[ . 1 . 2]"
53 . 1 77 GLU N 1 77 GLU CA 1 77 GLU C 1 78 TRP N 133.70 -178.70 147.36 132.44 -177.65 1.26 17 0 "[ . 1 . 2]"
54 . 1 78 TRP C 1 79 LYS N 1 79 LYS CA 1 79 LYS C -162.10 -79.50 -121.77 -115.29 -120.32 . . 0 "[ . 1 . 2]"
55 . 1 79 LYS N 1 79 LYS CA 1 79 LYS C 1 80 PHE N 127.10 -178.10 128.12 123.41 146.59 3.69 19 0 "[ . 1 . 2]"
56 . 1 79 LYS C 1 80 PHE N 1 80 PHE CA 1 80 PHE C 169.90 -94.50 -164.94 -178.38 -151.07 . . 0 "[ . 1 . 2]"
57 . 1 80 PHE N 1 80 PHE CA 1 80 PHE C 1 81 ARG N 132.00 -156.80 165.91 174.86 168.93 . . 0 "[ . 1 . 2]"
58 . 1 80 PHE C 1 81 ARG N 1 81 ARG CA 1 81 ARG C -162.90 -104.30 -119.10 -138.35 -103.97 0.33 17 0 "[ . 1 . 2]"
59 . 1 81 ARG N 1 81 ARG CA 1 81 ARG C 1 82 LEU N 129.20 169.20 135.40 139.58 136.72 2.27 11 0 "[ . 1 . 2]"
60 . 1 81 ARG C 1 82 LEU N 1 82 LEU CA 1 82 LEU C -167.20 -113.20 -114.72 -124.95 -111.03 2.17 20 0 "[ . 1 . 2]"
61 . 1 82 LEU N 1 82 LEU CA 1 82 LEU C 1 83 TYR N 139.80 179.80 141.87 138.97 138.62 1.39 13 0 "[ . 1 . 2]"
62 . 1 82 LEU C 1 83 TYR N 1 83 TYR CA 1 83 TYR C -147.90 -88.30 -111.68 -106.02 -109.47 . . 0 "[ . 1 . 2]"
63 . 1 83 TYR N 1 83 TYR CA 1 83 TYR C 1 84 TYR N 107.60 147.60 110.09 108.87 108.11 1.25 5 0 "[ . 1 . 2]"
64 . 1 83 TYR C 1 84 TYR N 1 84 TYR CA 1 84 TYR C -148.80 -84.60 -101.31 -110.23 -92.27 . . 0 "[ . 1 . 2]"
65 . 1 84 TYR N 1 84 TYR CA 1 84 TYR C 1 85 THR N 92.90 148.90 108.56 101.09 121.50 . . 0 "[ . 1 . 2]"
66 . 1 84 TYR C 1 85 THR N 1 85 THR CA 1 85 THR C -136.00 -89.60 -96.12 -98.90 -101.19 0.78 17 0 "[ . 1 . 2]"
67 . 1 85 THR N 1 85 THR CA 1 85 THR C 1 86 SER N 108.60 155.80 114.37 108.32 107.88 1.35 1 0 "[ . 1 . 2]"
68 . 1 85 THR C 1 86 SER N 1 86 SER CA 1 86 SER C -138.50 -53.50 -76.99 -78.65 -81.41 . . 0 "[ . 1 . 2]"
69 . 1 93 GLN C 1 94 THR N 1 94 THR CA 1 94 THR C -158.20 -106.20 -112.34 -130.12 -104.15 2.05 14 0 "[ . 1 . 2]"
70 . 1 94 THR N 1 94 THR CA 1 94 THR C 1 95 ILE N 114.10 168.10 121.77 113.62 132.42 0.48 17 0 "[ . 1 . 2]"
71 . 1 94 THR C 1 95 ILE N 1 95 ILE CA 1 95 ILE C -165.60 -115.20 -117.41 -114.53 -114.83 1.28 4 0 "[ . 1 . 2]"
72 . 1 95 ILE N 1 95 ILE CA 1 95 ILE C 1 96 ASP N 125.50 165.50 142.28 128.04 152.59 . . 0 "[ . 1 . 2]"
73 . 1 95 ILE C 1 96 ASP N 1 96 ASP CA 1 96 ASP C -163.40 -108.00 -116.36 -132.56 -106.76 1.24 4 0 "[ . 1 . 2]"
74 . 1 96 ASP N 1 96 ASP CA 1 96 ASP C 1 97 LEU N 88.80 -176.40 118.86 108.40 146.98 . . 0 "[ . 1 . 2]"
75 . 1 96 ASP C 1 97 LEU N 1 97 LEU CA 1 97 LEU C 175.80 -68.20 -101.57 -101.86 -104.44 . . 0 "[ . 1 . 2]"
76 . 1 97 LEU N 1 97 LEU CA 1 97 LEU C 1 98 TYR N 106.30 -175.70 112.00 105.69 121.75 0.61 17 0 "[ . 1 . 2]"
77 . 1 97 LEU C 1 98 TYR N 1 98 TYR CA 1 98 TYR C -155.00 -76.80 -98.33 -96.09 -96.69 . . 0 "[ . 1 . 2]"
78 . 1 98 TYR N 1 98 TYR CA 1 98 TYR C 1 99 PHE N 86.10 162.70 104.63 105.00 102.47 . . 0 "[ . 1 . 2]"
79 . 1 98 TYR C 1 99 PHE N 1 99 PHE CA 1 99 PHE C -142.90 -80.50 -91.38 -104.09 -80.25 0.25 17 0 "[ . 1 . 2]"
80 . 1 99 PHE N 1 99 PHE CA 1 99 PHE C 1 100 GLU N 115.70 155.70 116.15 114.40 113.69 2.13 7 0 "[ . 1 . 2]"
81 . 1 99 PHE C 1 100 GLU N 1 100 GLU CA 1 100 GLU C -157.40 -107.00 -116.45 -107.32 -111.81 3.15 13 0 "[ . 1 . 2]"
82 . 1 100 GLU N 1 100 GLU CA 1 100 GLU C 1 101 ASP N 123.60 -179.40 128.78 114.79 163.66 8.81 11 1 "[ . 1+ . 2]"
83 . 1 105 ASN C 1 106 LEU N 1 106 LEU CA 1 106 LEU C -150.00 -83.60 -127.17 -146.22 -150.19 1.70 6 0 "[ . 1 . 2]"
84 . 1 106 LEU N 1 106 LEU CA 1 106 LEU C 1 107 GLN N 106.80 174.40 123.87 108.43 139.42 . . 0 "[ . 1 . 2]"
85 . 1 106 LEU C 1 107 GLN N 1 107 GLN CA 1 107 GLN C -161.50 -121.50 -121.37 -121.37 -125.04 2.66 5 0 "[ . 1 . 2]"
86 . 1 107 GLN N 1 107 GLN CA 1 107 GLN C 1 108 GLN N 112.30 156.50 116.11 111.51 111.36 1.95 19 0 "[ . 1 . 2]"
87 . 1 107 GLN C 1 108 GLN N 1 108 GLN CA 1 108 GLN C -146.00 -84.60 -105.23 -118.13 -95.12 . . 0 "[ . 1 . 2]"
88 . 1 108 GLN N 1 108 GLN CA 1 108 GLN C 1 109 LEU N 109.20 149.20 118.07 107.94 134.16 1.26 10 0 "[ . 1 . 2]"
89 . 1 108 GLN C 1 109 LEU N 1 109 LEU CA 1 109 LEU C -157.80 -88.00 -108.46 -114.75 -121.35 . . 0 "[ . 1 . 2]"
90 . 1 109 LEU N 1 109 LEU CA 1 109 LEU C 1 110 THR N 110.10 150.10 113.81 108.62 146.58 1.48 2 0 "[ . 1 . 2]"
91 . 1 109 LEU C 1 110 THR N 1 110 THR CA 1 110 THR C -141.40 -92.00 -100.68 -103.06 -105.30 1.21 11 0 "[ . 1 . 2]"
92 . 1 110 THR N 1 110 THR CA 1 110 THR C 1 111 TYR N 113.30 154.10 125.26 130.79 128.14 0.45 8 0 "[ . 1 . 2]"
93 . 1 110 THR C 1 111 TYR N 1 111 TYR CA 1 111 TYR C -162.30 -107.30 -116.57 -134.31 -105.93 1.37 11 0 "[ . 1 . 2]"
94 . 1 111 TYR N 1 111 TYR CA 1 111 TYR C 1 112 ASP N 98.10 177.70 119.53 117.80 112.83 . . 0 "[ . 1 . 2]"
95 . 1 111 TYR C 1 112 ASP N 1 112 ASP CA 1 112 ASP C -169.00 -81.60 -104.91 -90.79 -93.89 . . 0 "[ . 1 . 2]"
96 . 1 112 ASP N 1 112 ASP CA 1 112 ASP C 1 113 PHE N 111.90 175.90 120.47 135.87 130.73 1.31 14 0 "[ . 1 . 2]"
97 . 1 112 ASP C 1 113 PHE N 1 113 PHE CA 1 113 PHE C -173.30 -99.90 -108.73 -125.14 -97.67 2.23 18 0 "[ . 1 . 2]"
98 . 1 113 PHE N 1 113 PHE CA 1 113 PHE C 1 114 ASN N 135.50 177.90 146.02 133.25 174.56 2.25 20 0 "[ . 1 . 2]"
stop_
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