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 |
|
|
655456 |
7k6b   |
30798 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_7k6b
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 75
_TA_constraint_stats_list.Viol_count 222
_TA_constraint_stats_list.Viol_total 5696.06
_TA_constraint_stats_list.Viol_max 4.76
_TA_constraint_stats_list.Viol_rms 0.59
_TA_constraint_stats_list.Viol_average_all_restraints 0.19
_TA_constraint_stats_list.Viol_average_violations_only 1.28
_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 6 GLY C 1 7 GLY N 1 7 GLY CA 1 7 GLY C -159.60 -108.00 -160.58 -161.75 -158.79 2.15 12 0 "[ . 1 . 2]"
2 . 1 7 GLY N 1 7 GLY CA 1 7 GLY C 1 8 MET N 119.00 157.00 158.84 157.31 160.19 3.19 4 0 "[ . 1 . 2]"
3 . 1 7 GLY C 1 8 MET N 1 8 MET CA 1 8 MET C -162.30 -85.30 -123.80 -129.72 -117.38 . . 0 "[ . 1 . 2]"
4 . 1 8 MET N 1 8 MET CA 1 8 MET C 1 9 LEU N 107.60 147.60 115.46 110.24 122.16 . . 0 "[ . 1 . 2]"
5 . 1 8 MET C 1 9 LEU N 1 9 LEU CA 1 9 LEU C -155.40 -82.60 -90.27 -87.01 -87.97 . . 0 "[ . 1 . 2]"
6 . 1 9 LEU N 1 9 LEU CA 1 9 LEU C 1 10 ARG N 102.40 155.40 127.54 121.64 133.99 . . 0 "[ . 1 . 2]"
7 . 1 9 LEU C 1 10 ARG N 1 10 ARG CA 1 10 ARG C -139.40 -111.00 -126.92 -134.63 -118.02 . . 0 "[ . 1 . 2]"
8 . 1 10 ARG N 1 10 ARG CA 1 10 ARG C 1 11 VAL N 105.80 156.60 121.36 113.82 127.52 . . 0 "[ . 1 . 2]"
9 . 1 10 ARG C 1 11 VAL N 1 11 VAL CA 1 11 VAL C -141.70 -71.70 -123.84 -126.75 -129.72 . . 0 "[ . 1 . 2]"
10 . 1 11 VAL N 1 11 VAL CA 1 11 VAL C 1 12 PHE N 113.10 140.70 120.12 112.94 130.05 0.16 7 0 "[ . 1 . 2]"
11 . 1 11 VAL C 1 12 PHE N 1 12 PHE CA 1 12 PHE C -117.90 -65.70 -112.69 -113.94 -115.78 1.18 10 0 "[ . 1 . 2]"
12 . 1 12 PHE N 1 12 PHE CA 1 12 PHE C 1 13 ILE N 57.40 171.60 123.34 122.07 120.17 . . 0 "[ . 1 . 2]"
13 . 1 12 PHE C 1 13 ILE N 1 13 ILE CA 1 13 ILE C -106.40 -58.80 -83.01 -82.43 -83.83 . . 0 "[ . 1 . 2]"
14 . 1 13 ILE N 1 13 ILE CA 1 13 ILE C 1 14 LEU N -74.70 -11.10 -16.21 -23.11 -30.47 3.22 17 0 "[ . 1 . 2]"
15 . 1 31 CYS C 1 32 SER N 1 32 SER CA 1 32 SER C -152.30 -90.30 -147.09 -140.29 -145.94 2.44 19 0 "[ . 1 . 2]"
16 . 1 32 SER N 1 32 SER CA 1 32 SER C 1 33 ALA N 113.00 165.40 141.93 111.91 165.82 1.09 10 0 "[ . 1 . 2]"
17 . 1 32 SER C 1 33 ALA N 1 33 ALA CA 1 33 ALA C -171.50 -71.90 -137.98 -122.64 -126.80 . . 0 "[ . 1 . 2]"
18 . 1 33 ALA N 1 33 ALA CA 1 33 ALA C 1 34 VAL N 113.60 153.60 145.08 132.45 154.27 0.67 1 0 "[ . 1 . 2]"
19 . 1 33 ALA C 1 34 VAL N 1 34 VAL CA 1 34 VAL C -178.60 -87.00 -126.69 -135.18 -138.60 . . 0 "[ . 1 . 2]"
20 . 1 34 VAL N 1 34 VAL CA 1 34 VAL C 1 35 PHE N 109.30 148.10 127.56 131.54 130.68 . . 0 "[ . 1 . 2]"
21 . 1 37 GLY C 1 38 VAL N 1 38 VAL CA 1 38 VAL C -137.00 -75.60 -105.14 -118.25 -86.92 . . 0 "[ . 1 . 2]"
22 . 1 38 VAL N 1 38 VAL CA 1 38 VAL C 1 39 LYS N 94.50 154.50 103.79 94.14 119.68 0.36 2 0 "[ . 1 . 2]"
23 . 1 38 VAL C 1 39 LYS N 1 39 LYS CA 1 39 LYS C -164.90 -76.10 -94.34 -96.00 -96.95 . . 0 "[ . 1 . 2]"
24 . 1 39 LYS N 1 39 LYS CA 1 39 LYS C 1 40 LYS N 100.50 -161.90 118.38 99.46 143.42 1.04 5 0 "[ . 1 . 2]"
25 . 1 39 LYS C 1 40 LYS N 1 40 LYS CA 1 40 LYS C -155.60 -111.20 -124.61 -132.41 -132.96 1.14 13 0 "[ . 1 . 2]"
26 . 1 40 LYS N 1 40 LYS CA 1 40 LYS C 1 41 ARG N 131.00 169.40 159.71 132.28 169.89 0.49 4 0 "[ . 1 . 2]"
27 . 1 40 LYS C 1 41 ARG N 1 41 ARG CA 1 41 ARG C 174.60 -61.40 -149.09 -140.16 -145.37 . . 0 "[ . 1 . 2]"
28 . 1 41 ARG N 1 41 ARG CA 1 41 ARG C 1 42 THR N 136.10 -176.50 173.00 -174.17 -175.68 3.87 7 0 "[ . 1 . 2]"
29 . 1 56 GLY C 1 57 PHE N 1 57 PHE CA 1 57 PHE C -173.40 -87.00 -121.63 -139.76 -89.48 . . 0 "[ . 1 . 2]"
30 . 1 57 PHE N 1 57 PHE CA 1 57 PHE C 1 58 GLU N 126.90 174.50 136.53 143.89 140.24 0.67 7 0 "[ . 1 . 2]"
31 . 1 57 PHE C 1 58 GLU N 1 58 GLU CA 1 58 GLU C 170.40 -90.00 -132.37 -141.61 -121.17 . . 0 "[ . 1 . 2]"
32 . 1 58 GLU N 1 58 GLU CA 1 58 GLU C 1 59 TRP N 128.70 158.30 139.73 145.94 144.12 0.26 5 0 "[ . 1 . 2]"
33 . 1 58 GLU C 1 59 TRP N 1 59 TRP CA 1 59 TRP C -146.10 -47.50 -125.24 -135.85 -112.13 . . 0 "[ . 1 . 2]"
34 . 1 59 TRP N 1 59 TRP CA 1 59 TRP C 1 60 ASP N 89.20 174.20 146.20 124.56 165.55 . . 0 "[ . 1 . 2]"
35 . 1 69 GLY C 1 70 SER N 1 70 SER CA 1 70 SER C -156.90 -91.30 -90.31 -88.44 -88.87 4.76 14 0 "[ . 1 . 2]"
36 . 1 70 SER N 1 70 SER CA 1 70 SER C 1 71 GLU N 123.90 176.50 133.92 123.63 141.31 0.27 15 0 "[ . 1 . 2]"
37 . 1 70 SER C 1 71 GLU N 1 71 GLU CA 1 71 GLU C -151.80 -96.00 -129.03 -139.02 -118.16 . . 0 "[ . 1 . 2]"
38 . 1 71 GLU N 1 71 GLU CA 1 71 GLU C 1 72 LEU N 116.50 148.90 145.65 124.96 150.79 1.89 3 0 "[ . 1 . 2]"
39 . 1 71 GLU C 1 72 LEU N 1 72 LEU CA 1 72 LEU C -162.00 -74.00 -100.61 -101.06 -102.26 . . 0 "[ . 1 . 2]"
40 . 1 72 LEU N 1 72 LEU CA 1 72 LEU C 1 73 HIS N 110.00 153.60 134.87 138.08 136.74 . . 0 "[ . 1 . 2]"
41 . 1 72 LEU C 1 73 HIS N 1 73 HIS CA 1 73 HIS C -145.00 -103.80 -116.55 -140.73 -103.03 0.77 6 0 "[ . 1 . 2]"
42 . 1 73 HIS N 1 73 HIS CA 1 73 HIS C 1 74 VAL N 121.10 152.90 127.58 128.91 127.87 1.87 6 0 "[ . 1 . 2]"
43 . 1 73 HIS C 1 74 VAL N 1 74 VAL CA 1 74 VAL C -161.90 -86.70 -120.39 -120.95 -123.77 . . 0 "[ . 1 . 2]"
44 . 1 92 LYS C 1 93 VAL N 1 93 VAL CA 1 93 VAL C -77.00 -45.00 -78.86 -77.69 -78.31 3.24 5 0 "[ . 1 . 2]"
45 . 1 96 ARG N 1 96 ARG CA 1 96 ARG C 1 97 GLU N -61.80 -14.00 -29.05 -30.50 -31.31 . . 0 "[ . 1 . 2]"
46 . 1 96 ARG C 1 97 GLU N 1 97 GLU CA 1 97 GLU C -112.00 -43.40 -70.22 -79.14 -65.14 . . 0 "[ . 1 . 2]"
47 . 1 97 GLU N 1 97 GLU CA 1 97 GLU C 1 98 VAL N -58.20 -27.20 -29.27 -28.90 -30.06 0.76 19 0 "[ . 1 . 2]"
48 . 1 97 GLU C 1 98 VAL N 1 98 VAL CA 1 98 VAL C -88.30 -42.70 -68.30 -67.48 -67.66 . . 0 "[ . 1 . 2]"
49 . 1 98 VAL N 1 98 VAL CA 1 98 VAL C 1 99 LEU N -49.40 -13.60 -34.07 -41.56 -19.95 . . 0 "[ . 1 . 2]"
50 . 1 98 VAL C 1 99 LEU N 1 99 LEU CA 1 99 LEU C -101.50 -72.10 -81.29 -92.62 -73.78 . . 0 "[ . 1 . 2]"
51 . 1 99 LEU N 1 99 LEU CA 1 99 LEU C 1 100 ALA N -35.10 19.90 -27.23 -35.26 -8.59 0.16 13 0 "[ . 1 . 2]"
52 . 1 104 LEU C 1 105 SER N 1 105 SER CA 1 105 SER C -155.80 -106.80 -156.82 -157.32 -157.77 3.26 5 0 "[ . 1 . 2]"
53 . 1 105 SER N 1 105 SER CA 1 105 SER C 1 106 ALA N 109.00 -171.80 135.22 121.59 148.71 . . 0 "[ . 1 . 2]"
54 . 1 105 SER C 1 106 ALA N 1 106 ALA CA 1 106 ALA C -162.60 -76.20 -145.03 -143.61 -149.83 0.28 5 0 "[ . 1 . 2]"
55 . 1 106 ALA N 1 106 ALA CA 1 106 ALA C 1 107 SER N 107.90 163.90 144.44 130.73 159.86 . . 0 "[ . 1 . 2]"
56 . 1 107 SER C 1 108 PHE N 1 108 PHE CA 1 108 PHE C -142.70 -56.70 -123.06 -133.66 -137.51 . . 0 "[ . 1 . 2]"
57 . 1 108 PHE N 1 108 PHE CA 1 108 PHE C 1 109 ASN N 74.00 166.20 147.09 131.80 166.81 0.61 11 0 "[ . 1 . 2]"
58 . 1 108 PHE C 1 109 ASN N 1 109 ASN CA 1 109 ASN C -129.90 -43.30 -104.44 -110.79 -114.95 . . 0 "[ . 1 . 2]"
59 . 1 109 ASN N 1 109 ASN CA 1 109 ASN C 1 110 ALA N 80.80 178.60 111.37 80.60 134.50 0.20 9 0 "[ . 1 . 2]"
60 . 1 122 ALA C 1 123 SER N 1 123 SER CA 1 123 SER C -172.00 -108.00 -143.37 -167.36 -108.01 . . 0 "[ . 1 . 2]"
61 . 1 123 SER N 1 123 SER CA 1 123 SER C 1 124 LEU N 115.00 155.00 148.01 144.78 139.88 0.78 10 0 "[ . 1 . 2]"
62 . 1 123 SER C 1 124 LEU N 1 124 LEU CA 1 124 LEU C -156.00 -60.00 -77.98 -100.32 -64.62 . . 0 "[ . 1 . 2]"
63 . 1 124 LEU N 1 124 LEU CA 1 124 LEU C 1 125 VAL N 106.00 150.00 141.27 137.67 136.70 0.09 17 0 "[ . 1 . 2]"
64 . 1 124 LEU C 1 125 VAL N 1 125 VAL CA 1 125 VAL C -159.00 -99.00 -118.48 -113.10 -117.06 . . 0 "[ . 1 . 2]"
65 . 1 125 VAL N 1 125 VAL CA 1 125 VAL C 1 126 LEU N 110.00 178.00 117.31 109.27 107.96 2.04 1 0 "[ . 1 . 2]"
66 . 1 125 VAL C 1 126 LEU N 1 126 LEU CA 1 126 LEU C -150.90 -109.70 -110.16 -108.64 -108.79 2.64 10 0 "[ . 1 . 2]"
67 . 1 126 LEU N 1 126 LEU CA 1 126 LEU C 1 127 GLN N 100.40 157.00 139.51 136.23 135.19 . . 0 "[ . 1 . 2]"
68 . 1 126 LEU C 1 127 GLN N 1 127 GLN CA 1 127 GLN C -150.20 -109.00 -110.69 -121.78 -107.57 1.43 18 0 "[ . 1 . 2]"
69 . 1 127 GLN N 1 127 GLN CA 1 127 GLN C 1 128 VAL N 113.90 157.50 123.09 113.07 143.07 0.83 16 0 "[ . 1 . 2]"
70 . 1 127 GLN C 1 128 VAL N 1 128 VAL CA 1 128 VAL C -153.00 -97.00 -108.95 -113.03 -118.32 . . 0 "[ . 1 . 2]"
71 . 1 128 VAL N 1 128 VAL CA 1 128 VAL C 1 129 SER N 107.00 151.00 125.20 114.84 137.64 . . 0 "[ . 1 . 2]"
72 . 1 128 VAL C 1 129 SER N 1 129 SER CA 1 129 SER C -149.40 -97.00 -131.13 -137.10 -141.33 . . 0 "[ . 1 . 2]"
73 . 1 129 SER N 1 129 SER CA 1 129 SER C 1 130 TYR N 106.70 141.90 132.34 132.66 131.35 . . 0 "[ . 1 . 2]"
74 . 1 129 SER C 1 130 TYR N 1 130 TYR CA 1 130 TYR C -158.90 -65.50 -111.46 -123.63 -102.11 . . 0 "[ . 1 . 2]"
75 . 1 130 TYR N 1 130 TYR CA 1 130 TYR C 1 131 THR N 70.40 156.40 111.72 103.58 122.83 . . 0 "[ . 1 . 2]"
stop_
save_
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