NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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423992 |
2fjl   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2fjl
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 60
_TA_constraint_stats_list.Viol_count 7
_TA_constraint_stats_list.Viol_total 6.26
_TA_constraint_stats_list.Viol_max 0.16
_TA_constraint_stats_list.Viol_rms 0.01
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.06
_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 . 1 132 SER C 1 133 GLN N 1 133 GLN CA 1 133 GLN C -90.00 -30.00 -48.61 -49.86 -47.92 . . 0 "[ . 1 .]"
2 . 1 133 GLN C 1 134 GLU N 1 134 GLU CA 1 134 GLU C -90.00 -30.00 -75.18 -77.12 -73.31 . . 0 "[ . 1 .]"
3 . 1 134 GLU C 1 135 GLU N 1 135 GLU CA 1 135 GLU C -90.00 -30.00 -66.41 -69.32 -62.76 . . 0 "[ . 1 .]"
4 . 1 135 GLU C 1 136 LEU N 1 136 LEU CA 1 136 LEU C -90.00 -30.00 -67.78 -66.68 -66.83 . . 0 "[ . 1 .]"
5 . 1 136 LEU C 1 137 GLN N 1 137 GLN CA 1 137 GLN C -90.00 -30.00 -68.26 -70.11 -66.39 . . 0 "[ . 1 .]"
6 . 1 137 GLN C 1 138 ASP N 1 138 ASP CA 1 138 ASP C -90.00 -30.00 -69.26 -71.50 -66.62 . . 0 "[ . 1 .]"
7 . 1 138 ASP C 1 139 TRP N 1 139 TRP CA 1 139 TRP C -90.00 -30.00 -68.09 -70.49 -63.80 . . 0 "[ . 1 .]"
8 . 1 139 TRP C 1 140 VAL N 1 140 VAL CA 1 140 VAL C -90.00 -30.00 -62.59 -65.22 -60.28 . . 0 "[ . 1 .]"
9 . 1 140 VAL C 1 141 LYS N 1 141 LYS CA 1 141 LYS C -90.00 -30.00 -64.50 -68.29 -60.94 . . 0 "[ . 1 .]"
10 . 1 141 LYS C 1 142 LYS N 1 142 LYS CA 1 142 LYS C -90.00 -30.00 -66.86 -70.06 -65.66 . . 0 "[ . 1 .]"
11 . 1 142 LYS C 1 143 ILE N 1 143 ILE CA 1 143 ILE C -90.00 -30.00 -53.58 -55.21 -50.97 . . 0 "[ . 1 .]"
12 . 1 143 ILE C 1 144 ARG N 1 144 ARG CA 1 144 ARG C -90.00 -30.00 -79.07 -76.97 -77.95 . . 0 "[ . 1 .]"
13 . 1 144 ARG C 1 145 GLU N 1 145 GLU CA 1 145 GLU C -90.00 -30.00 -75.14 -77.97 -70.93 . . 0 "[ . 1 .]"
14 . 1 145 GLU C 1 146 VAL N 1 146 VAL CA 1 146 VAL C -90.00 -30.00 -79.68 -78.82 -79.27 . . 0 "[ . 1 .]"
15 . 1 146 VAL C 1 147 ALA N 1 147 ALA CA 1 147 ALA C -90.00 -30.00 -75.33 -75.30 -76.25 . . 0 "[ . 1 .]"
16 . 1 3 LYS C 1 4 ASN N 1 4 ASN CA 1 4 ASN C -170.00 -70.00 -146.45 -139.53 -143.99 . . 0 "[ . 1 .]"
17 . 1 4 ASN C 1 5 GLY N 1 5 GLY CA 1 5 GLY C -170.00 -70.00 -166.74 -170.06 -159.65 0.06 10 0 "[ . 1 .]"
18 . 1 22 PHE C 1 23 VAL N 1 23 VAL CA 1 23 VAL C -170.00 -70.00 -128.34 -122.22 -126.63 . . 0 "[ . 1 .]"
19 . 1 23 VAL C 1 24 LEU N 1 24 LEU CA 1 24 LEU C -170.00 -70.00 -111.78 -118.83 -125.94 0.16 4 0 "[ . 1 .]"
20 . 1 28 LYS C 1 29 ILE N 1 29 ILE CA 1 29 ILE C -170.00 -70.00 -128.90 -144.79 -107.99 . . 0 "[ . 1 .]"
21 . 1 29 ILE C 1 30 TYR N 1 30 TYR CA 1 30 TYR C -170.00 -70.00 -107.70 -106.82 -110.35 . . 0 "[ . 1 .]"
22 . 1 30 TYR C 1 31 TYR N 1 31 TYR CA 1 31 TYR C -170.00 -70.00 -145.45 -167.17 -119.33 . . 0 "[ . 1 .]"
23 . 1 91 GLY C 1 92 VAL N 1 92 VAL CA 1 92 VAL C -170.00 -70.00 -128.46 -169.49 -84.87 . . 0 "[ . 1 .]"
24 . 1 92 VAL C 1 93 LEU N 1 93 LEU CA 1 93 LEU C -170.00 -70.00 -140.69 -151.95 -154.29 . . 0 "[ . 1 .]"
25 . 1 99 GLN C 1 100 ILE N 1 100 ILE CA 1 100 ILE C -170.00 -70.00 -79.88 -90.04 -71.03 . . 0 "[ . 1 .]"
26 . 1 100 ILE C 1 101 ALA N 1 101 ALA CA 1 101 ALA C -170.00 -70.00 -154.56 -161.21 -145.84 . . 0 "[ . 1 .]"
27 . 1 114 PHE C 1 115 SER N 1 115 SER CA 1 115 SER C -170.00 -70.00 -99.12 -110.58 -89.32 . . 0 "[ . 1 .]"
28 . 1 115 SER C 1 116 ILE N 1 116 ILE CA 1 116 ILE C -170.00 -70.00 -98.79 -105.26 -92.01 . . 0 "[ . 1 .]"
29 . 1 126 LEU C 1 127 ASP N 1 127 ASP CA 1 127 ASP C -170.00 -70.00 -111.07 -117.04 -123.87 . . 0 "[ . 1 .]"
30 . 1 127 ASP C 1 128 VAL N 1 128 VAL CA 1 128 VAL C -170.00 -70.00 -146.29 -152.50 -136.44 . . 0 "[ . 1 .]"
31 . 1 128 VAL C 1 129 ALA N 1 129 ALA CA 1 129 ALA C -170.00 -70.00 -153.69 -164.81 -139.64 . . 0 "[ . 1 .]"
32 . 1 133 GLN N 1 133 GLN CA 1 133 GLN C 1 134 GLU N -70.00 -10.00 -27.47 -28.64 -24.13 . . 0 "[ . 1 .]"
33 . 1 134 GLU N 1 134 GLU CA 1 134 GLU C 1 135 GLU N -70.00 -10.00 -43.16 -40.88 -42.12 . . 0 "[ . 1 .]"
34 . 1 135 GLU N 1 135 GLU CA 1 135 GLU C 1 136 LEU N -70.00 -10.00 -32.22 -33.33 -34.04 . . 0 "[ . 1 .]"
35 . 1 136 LEU N 1 136 LEU CA 1 136 LEU C 1 137 GLN N -70.00 -10.00 -49.20 -49.44 -50.07 . . 0 "[ . 1 .]"
36 . 1 137 GLN N 1 137 GLN CA 1 137 GLN C 1 138 ASP N -70.00 -10.00 -38.27 -42.70 -35.25 . . 0 "[ . 1 .]"
37 . 1 138 ASP N 1 138 ASP CA 1 138 ASP C 1 139 TRP N -70.00 -10.00 -30.25 -29.26 -29.77 . . 0 "[ . 1 .]"
38 . 1 139 TRP N 1 139 TRP CA 1 139 TRP C 1 140 VAL N -70.00 -10.00 -46.81 -50.21 -43.03 . . 0 "[ . 1 .]"
39 . 1 140 VAL N 1 140 VAL CA 1 140 VAL C 1 141 LYS N -70.00 -10.00 -41.87 -42.29 -44.20 . . 0 "[ . 1 .]"
40 . 1 141 LYS N 1 141 LYS CA 1 141 LYS C 1 142 LYS N -70.00 -10.00 -36.66 -38.83 -33.03 . . 0 "[ . 1 .]"
41 . 1 142 LYS N 1 142 LYS CA 1 142 LYS C 1 143 ILE N -70.00 -10.00 -51.85 -56.26 -49.18 . . 0 "[ . 1 .]"
42 . 1 143 ILE N 1 143 ILE CA 1 143 ILE C 1 144 ARG N -70.00 -10.00 -34.77 -35.85 -36.88 . . 0 "[ . 1 .]"
43 . 1 144 ARG N 1 144 ARG CA 1 144 ARG C 1 145 GLU N -70.00 -10.00 -28.51 -32.37 -25.74 . . 0 "[ . 1 .]"
44 . 1 145 GLU N 1 145 GLU CA 1 145 GLU C 1 146 VAL N -70.00 -10.00 -36.43 -34.04 -35.65 . . 0 "[ . 1 .]"
45 . 1 146 VAL N 1 146 VAL CA 1 146 VAL C 1 147 ALA N -70.00 -10.00 -30.44 -34.30 -26.71 . . 0 "[ . 1 .]"
46 . 1 147 ALA N 1 147 ALA CA 1 147 ALA C 1 148 GLN N -70.00 -10.00 -35.60 -39.68 -33.89 . . 0 "[ . 1 .]"
47 . 1 3 LYS N 1 3 LYS CA 1 3 LYS C 1 4 ASN N 70.00 170.00 132.42 91.94 169.31 . . 0 "[ . 1 .]"
48 . 1 4 ASN N 1 4 ASN CA 1 4 ASN C 1 5 GLY N 70.00 170.00 129.83 131.91 127.73 . . 0 "[ . 1 .]"
49 . 1 22 PHE N 1 22 PHE CA 1 22 PHE C 1 23 VAL N 70.00 170.00 140.27 119.99 157.45 . . 0 "[ . 1 .]"
50 . 1 23 VAL N 1 23 VAL CA 1 23 VAL C 1 24 LEU N 70.00 170.00 131.53 92.06 153.86 . . 0 "[ . 1 .]"
51 . 1 29 ILE N 1 29 ILE CA 1 29 ILE C 1 30 TYR N 70.00 170.00 127.09 100.32 162.28 . . 0 "[ . 1 .]"
52 . 1 30 TYR N 1 30 TYR CA 1 30 TYR C 1 31 TYR N 70.00 170.00 141.59 118.51 160.41 . . 0 "[ . 1 .]"
53 . 1 31 TYR N 1 31 TYR CA 1 31 TYR C 1 32 SER N 70.00 170.00 131.98 100.97 158.47 . . 0 "[ . 1 .]"
54 . 1 92 VAL N 1 92 VAL CA 1 92 VAL C 1 93 LEU N 70.00 170.00 141.77 130.84 156.80 . . 0 "[ . 1 .]"
55 . 1 100 ILE N 1 100 ILE CA 1 100 ILE C 1 101 ALA N 70.00 170.00 160.29 160.12 159.68 . . 0 "[ . 1 .]"
56 . 1 115 SER N 1 115 SER CA 1 115 SER C 1 116 ILE N 70.00 170.00 132.02 140.01 137.23 . . 0 "[ . 1 .]"
57 . 1 116 ILE N 1 116 ILE CA 1 116 ILE C 1 117 SER N 70.00 170.00 159.42 157.48 162.84 . . 0 "[ . 1 .]"
58 . 1 126 LEU N 1 126 LEU CA 1 126 LEU C 1 127 ASP N 70.00 170.00 138.46 166.66 162.01 0.08 9 0 "[ . 1 .]"
59 . 1 127 ASP N 1 127 ASP CA 1 127 ASP C 1 128 VAL N 70.00 170.00 130.57 139.27 134.41 . . 0 "[ . 1 .]"
60 . 1 128 VAL N 1 128 VAL CA 1 128 VAL C 1 129 ALA N 70.00 170.00 151.83 151.79 147.53 . . 0 "[ . 1 .]"
stop_
save_
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