NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
448043 |
2mob   |
4486 | cing | recoord | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2mob
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 66
_TA_constraint_stats_list.Viol_count 166
_TA_constraint_stats_list.Viol_total 2933.50
_TA_constraint_stats_list.Viol_max 3.95
_TA_constraint_stats_list.Viol_rms 0.55
_TA_constraint_stats_list.Viol_average_all_restraints 0.20
_TA_constraint_stats_list.Viol_average_violations_only 1.18
_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 36 ASN C 1 37 ALA N 1 37 ALA CA 1 37 ALA C -105.00 -25.00 -35.41 -40.35 -26.38 . . 0 "[ . 1 .]"
2 . 1 37 ALA C 1 38 VAL N 1 38 VAL CA 1 38 VAL C -160.00 -80.00 -122.28 -136.56 -141.18 . . 0 "[ . 1 .]"
3 . 1 38 VAL C 1 39 VAL N 1 39 VAL CA 1 39 VAL C -170.00 -70.00 -118.97 -117.50 -127.68 . . 0 "[ . 1 .]"
4 . 1 39 VAL C 1 40 LEU N 1 40 LEU CA 1 40 LEU C -170.00 -70.00 -104.28 -106.98 -110.42 . . 0 "[ . 1 .]"
5 . 1 40 LEU C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -170.00 -70.00 -141.63 -166.31 -121.43 . . 0 "[ . 1 .]"
6 . 1 41 VAL C 1 42 LEU N 1 42 LEU CA 1 42 LEU C -160.00 -80.00 -132.29 -143.09 -119.53 . . 0 "[ . 1 .]"
7 . 1 42 LEU C 1 43 MET N 1 43 MET CA 1 43 MET C -170.00 -70.00 -97.20 -82.60 -88.64 . . 0 "[ . 1 .]"
8 . 1 43 MET C 1 44 LYS N 1 44 LYS CA 1 44 LYS C -85.00 -45.00 -62.15 -68.33 -86.81 3.95 1 0 "[ . 1 .]"
9 . 1 46 ASP C 1 47 GLU N 1 47 GLU CA 1 47 GLU C -95.00 -35.00 -87.38 -96.93 -52.16 1.93 14 0 "[ . 1 .]"
10 . 1 47 GLU C 1 48 ILE N 1 48 ILE CA 1 48 ILE C -95.00 -35.00 -60.47 -65.41 -73.48 . . 0 "[ . 1 .]"
11 . 1 48 ILE C 1 49 ASP N 1 49 ASP CA 1 49 ASP C -95.00 -35.00 -41.12 -36.80 -37.63 . . 0 "[ . 1 .]"
12 . 1 49 ASP C 1 50 ALA N 1 50 ALA CA 1 50 ALA C -95.00 -35.00 -76.60 -79.44 -71.17 . . 0 "[ . 1 .]"
13 . 1 50 ALA C 1 51 ILE N 1 51 ILE CA 1 51 ILE C -95.00 -35.00 -71.68 -74.78 -66.90 . . 0 "[ . 1 .]"
14 . 1 51 ILE C 1 52 ILE N 1 52 ILE CA 1 52 ILE C -95.00 -35.00 -46.53 -52.90 -43.05 . . 0 "[ . 1 .]"
15 . 1 52 ILE C 1 53 GLU N 1 53 GLU CA 1 53 GLU C -95.00 -35.00 -63.44 -64.39 -64.73 . . 0 "[ . 1 .]"
16 . 1 53 GLU C 1 54 ASP N 1 54 ASP CA 1 54 ASP C -105.00 -25.00 -79.44 -84.10 -75.72 . . 0 "[ . 1 .]"
17 . 1 54 ASP C 1 55 ILE N 1 55 ILE CA 1 55 ILE C -105.00 -25.00 -106.67 -106.85 -107.09 2.58 14 0 "[ . 1 .]"
18 . 1 55 ILE C 1 56 VAL N 1 56 VAL CA 1 56 VAL C -115.00 -15.00 -117.17 -118.67 -115.24 3.67 6 0 "[ . 1 .]"
19 . 1 56 VAL C 1 57 LEU N 1 57 LEU CA 1 57 LEU C -105.00 -25.00 -55.95 -68.17 -37.51 . . 0 "[ . 1 .]"
20 . 1 57 LEU C 1 58 LYS N 1 58 LYS CA 1 58 LYS C -160.00 -80.00 -92.07 -107.58 -80.30 . . 0 "[ . 1 .]"
21 . 1 58 LYS C 1 59 GLY N 1 59 GLY CA 1 59 GLY C -105.00 -25.00 -72.75 -87.44 -48.91 . . 0 "[ . 1 .]"
22 . 1 59 GLY C 1 60 GLY N 1 60 GLY CA 1 60 GLY C -170.00 -70.00 -71.80 -83.87 -68.66 1.34 7 0 "[ . 1 .]"
23 . 1 60 GLY C 1 61 LYS N 1 61 LYS CA 1 61 LYS C -105.00 -25.00 -76.33 -107.54 -45.33 2.54 2 0 "[ . 1 .]"
24 . 1 61 LYS C 1 62 ALA N 1 62 ALA CA 1 62 ALA C -105.00 -25.00 -64.04 -94.98 -49.81 . . 0 "[ . 1 .]"
25 . 1 62 ALA C 1 63 LYS N 1 63 LYS CA 1 63 LYS C -170.00 -70.00 -90.80 -71.03 -79.56 0.00 2 0 "[ . 1 .]"
26 . 1 63 LYS C 1 64 ASN N 1 64 ASN CA 1 64 ASN C -170.00 -70.00 -69.22 -69.36 -73.38 2.69 13 0 "[ . 1 .]"
27 . 1 65 PRO C 1 66 SER N 1 66 SER CA 1 66 SER C -180.00 -60.00 -177.25 178.76 -164.00 1.24 10 0 "[ . 1 .]"
28 . 1 66 SER C 1 67 ILE N 1 67 ILE CA 1 67 ILE C -125.00 -5.00 -101.75 -107.06 -89.99 . . 0 "[ . 1 .]"
29 . 1 67 ILE C 1 68 VAL N 1 68 VAL CA 1 68 VAL C -160.00 -80.00 -102.78 -91.81 -92.03 . . 0 "[ . 1 .]"
30 . 1 68 VAL C 1 69 VAL N 1 69 VAL CA 1 69 VAL C -160.00 -80.00 -114.94 -121.31 -128.50 1.38 13 0 "[ . 1 .]"
31 . 1 69 VAL C 1 70 GLU N 1 70 GLU CA 1 70 GLU C -160.00 -80.00 -92.08 -91.51 -94.41 1.09 3 0 "[ . 1 .]"
32 . 1 70 GLU C 1 71 ASP N 1 71 ASP CA 1 71 ASP C -170.00 -70.00 -108.43 -96.47 -123.25 . . 0 "[ . 1 .]"
33 . 1 71 ASP C 1 72 LYS N 1 72 LYS CA 1 72 LYS C -170.00 -70.00 -130.07 -157.91 -88.72 . . 0 "[ . 1 .]"
34 . 1 74 GLY C 1 75 PHE N 1 75 PHE CA 1 75 PHE C -160.00 -80.00 -144.23 -160.80 -125.08 0.80 7 0 "[ . 1 .]"
35 . 1 75 PHE C 1 76 TRP N 1 76 TRP CA 1 76 TRP C -160.00 -80.00 -102.20 -141.39 -81.55 . . 0 "[ . 1 .]"
36 . 1 76 TRP C 1 77 TRP N 1 77 TRP CA 1 77 TRP C -170.00 -70.00 -95.19 -90.60 -93.98 . . 0 "[ . 1 .]"
37 . 1 77 TRP C 1 78 ILE N 1 78 ILE CA 1 78 ILE C -170.00 -70.00 -133.61 -159.27 -114.65 . . 0 "[ . 1 .]"
38 . 1 78 ILE C 1 79 LYS N 1 79 LYS CA 1 79 LYS C -160.00 -80.00 -117.66 -123.61 -127.83 . . 0 "[ . 1 .]"
39 . 1 79 LYS C 1 80 ALA N 1 80 ALA CA 1 80 ALA C -170.00 -70.00 -134.72 -152.31 -110.63 . . 0 "[ . 1 .]"
40 . 1 80 ALA C 1 81 ASP N 1 81 ASP CA 1 81 ASP C -170.00 -70.00 -101.03 -112.29 -118.35 . . 0 "[ . 1 .]"
41 . 1 81 ASP C 1 82 GLY N 1 82 GLY CA 1 82 GLY C -170.00 -70.00 -170.52 -171.69 -168.89 1.69 7 0 "[ . 1 .]"
42 . 1 82 GLY C 1 83 ALA N 1 83 ALA CA 1 83 ALA C -170.00 -70.00 -97.97 -126.22 -133.08 . . 0 "[ . 1 .]"
43 . 1 83 ALA C 1 84 ILE N 1 84 ILE CA 1 84 ILE C -170.00 -70.00 -135.10 -152.41 -105.49 . . 0 "[ . 1 .]"
44 . 1 84 ILE C 1 85 GLU N 1 85 GLU CA 1 85 GLU C -170.00 -70.00 -122.98 -148.16 -74.93 . . 0 "[ . 1 .]"
45 . 1 85 GLU C 1 86 ILE N 1 86 ILE CA 1 86 ILE C -160.00 -80.00 -140.65 -161.51 -162.32 2.32 1 0 "[ . 1 .]"
46 . 1 86 ILE C 1 87 ASP N 1 87 ASP CA 1 87 ASP C -170.00 -70.00 -142.72 -156.54 -124.65 . . 0 "[ . 1 .]"
47 . 1 87 ASP C 1 88 ALA N 1 88 ALA CA 1 88 ALA C -150.00 -50.00 -148.04 -131.56 -138.41 2.47 9 0 "[ . 1 .]"
48 . 1 88 ALA C 1 89 ALA N 1 89 ALA CA 1 89 ALA C -160.00 -40.00 -42.24 -41.57 -43.59 0.71 3 0 "[ . 1 .]"
49 . 1 89 ALA C 1 90 GLU N 1 90 GLU CA 1 90 GLU C -150.00 -50.00 -54.42 -48.63 -49.36 1.49 8 0 "[ . 1 .]"
50 . 1 90 GLU C 1 91 ALA N 1 91 ALA CA 1 91 ALA C -105.00 -25.00 -57.49 -54.80 -56.81 . . 0 "[ . 1 .]"
51 . 1 91 ALA C 1 92 GLY N 1 92 GLY CA 1 92 GLY C -150.00 -50.00 -65.02 -72.09 -73.97 . . 0 "[ . 1 .]"
52 . 1 92 GLY C 1 93 GLU N 1 93 GLU CA 1 93 GLU C -95.00 -35.00 -58.31 -75.52 -38.21 . . 0 "[ . 1 .]"
53 . 1 93 GLU C 1 94 LEU N 1 94 LEU CA 1 94 LEU C -95.00 -35.00 -78.50 -80.58 -82.11 . . 0 "[ . 1 .]"
54 . 1 94 LEU C 1 95 LEU N 1 95 LEU CA 1 95 LEU C -110.00 -20.00 -91.65 -110.07 -70.06 0.07 2 0 "[ . 1 .]"
55 . 1 114 ARG C 1 115 ALA N 1 115 ALA CA 1 115 ALA C -170.00 -70.00 -149.66 -170.70 -74.84 0.70 15 0 "[ . 1 .]"
56 . 1 115 ALA C 1 116 TYR N 1 116 TYR CA 1 116 TYR C -170.00 -70.00 -72.55 -81.41 -69.05 0.95 13 0 "[ . 1 .]"
57 . 1 116 TYR C 1 117 THR N 1 117 THR CA 1 117 THR C -160.00 -80.00 -82.58 -94.68 -79.00 1.00 7 0 "[ . 1 .]"
58 . 1 117 THR C 1 118 LEU N 1 118 LEU CA 1 118 LEU C -170.00 -70.00 -118.24 -108.73 -123.69 . . 0 "[ . 1 .]"
59 . 1 119 GLY C 1 120 THR N 1 120 THR CA 1 120 THR C -115.00 -15.00 -111.63 -107.50 -111.70 3.21 13 0 "[ . 1 .]"
60 . 1 120 THR C 1 121 LYS N 1 121 LYS CA 1 121 LYS C -170.00 -70.00 -129.19 -125.96 -132.07 . . 0 "[ . 1 .]"
61 . 1 121 LYS C 1 122 PHE N 1 122 PHE CA 1 122 PHE C -160.00 -80.00 -134.61 -153.86 -116.02 . . 0 "[ . 1 .]"
62 . 1 122 PHE C 1 123 THR N 1 123 THR CA 1 123 THR C -170.00 -70.00 -143.36 -150.08 -155.62 . . 0 "[ . 1 .]"
63 . 1 123 THR C 1 124 ILE N 1 124 ILE CA 1 124 ILE C -170.00 -70.00 -117.24 -141.38 -87.02 . . 0 "[ . 1 .]"
64 . 1 124 ILE C 1 125 THR N 1 125 THR CA 1 125 THR C -160.00 -80.00 -149.12 -160.78 -123.25 0.78 13 0 "[ . 1 .]"
65 . 1 126 SER C 1 127 GLU N 1 127 GLU CA 1 127 GLU C -105.00 -25.00 -73.62 -106.37 -37.65 1.37 11 0 "[ . 1 .]"
66 . 1 127 GLU C 1 128 LEU N 1 128 LEU CA 1 128 LEU C -105.00 -25.00 -44.62 -58.29 -33.14 . . 0 "[ . 1 .]"
stop_
save_
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