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 |
|
|
534720 |
2lq3   |
18290 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2lq3
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 84
_TA_constraint_stats_list.Viol_count 346
_TA_constraint_stats_list.Viol_total 13612.10
_TA_constraint_stats_list.Viol_max 9.08
_TA_constraint_stats_list.Viol_rms 1.10
_TA_constraint_stats_list.Viol_average_all_restraints 0.41
_TA_constraint_stats_list.Viol_average_violations_only 1.97
_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 3 GLN C 1 4 GLY N 1 4 GLY CA 1 4 GLY C -162.10 -48.30 -106.48 -125.56 -146.77 1.36 8 0 "[ . 1 . 2]"
2 . 1 4 GLY N 1 4 GLY CA 1 4 GLY C 1 5 GLN N 109.80 -141.40 155.89 106.06 -139.79 3.74 8 0 "[ . 1 . 2]"
3 . 1 4 GLY C 1 5 GLN N 1 5 GLN CA 1 5 GLN C -159.60 -91.60 -110.74 -160.17 -88.31 3.29 6 0 "[ . 1 . 2]"
4 . 1 5 GLN N 1 5 GLN CA 1 5 GLN C 1 6 ASN N 118.90 169.30 137.76 152.28 143.60 3.73 9 0 "[ . 1 . 2]"
5 . 1 5 GLN C 1 6 ASN N 1 6 ASN CA 1 6 ASN C 131.90 17.70 -125.44 -168.49 -65.59 . . 0 "[ . 1 . 2]"
6 . 1 6 ASN N 1 6 ASN CA 1 6 ASN C 1 7 VAL N 99.50 -155.70 150.14 177.26 163.72 5.28 4 1 "[ +. 1 . 2]"
7 . 1 39 HIS C 1 40 THR N 1 40 THR CA 1 40 THR C -141.00 -97.00 -104.26 -93.11 -93.86 5.00 7 0 "[ . 1 . 2]"
8 . 1 40 THR N 1 40 THR CA 1 40 THR C 1 41 VAL N 103.70 161.90 111.19 105.90 103.41 5.20 7 1 "[ . + 1 . 2]"
9 . 1 40 THR C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -141.00 -89.60 -132.61 -131.53 -134.44 . . 0 "[ . 1 . 2]"
10 . 1 41 VAL N 1 41 VAL CA 1 41 VAL C 1 42 CYS N 101.20 143.40 112.10 112.98 111.89 0.80 7 0 "[ . 1 . 2]"
11 . 1 41 VAL C 1 42 CYS N 1 42 CYS CA 1 42 CYS C -137.30 -96.50 -110.94 -107.09 -107.44 0.70 15 0 "[ . 1 . 2]"
12 . 1 42 CYS N 1 42 CYS CA 1 42 CYS C 1 43 ALA N 111.60 151.60 107.36 107.29 106.92 7.97 7 7 "[ .*+* 1 * *- * 2]"
13 . 1 42 CYS C 1 43 ALA N 1 43 ALA CA 1 43 ALA C -141.10 -101.30 -140.17 -145.12 -132.06 4.02 2 0 "[ . 1 . 2]"
14 . 1 43 ALA N 1 43 ALA CA 1 43 ALA C 1 44 GLU N 119.30 149.70 149.15 153.74 152.55 4.04 2 0 "[ . 1 . 2]"
15 . 1 43 ALA C 1 44 GLU N 1 44 GLU CA 1 44 GLU C -169.40 -80.20 -117.56 -126.95 -102.63 . . 0 "[ . 1 . 2]"
16 . 1 44 GLU N 1 44 GLU CA 1 44 GLU C 1 45 MET N 109.50 -173.30 114.11 107.50 130.24 2.00 6 0 "[ . 1 . 2]"
17 . 1 45 MET C 1 46 THR N 1 46 THR CA 1 46 THR C -177.60 -84.80 -86.72 -91.63 -92.91 4.68 13 0 "[ . 1 . 2]"
18 . 1 46 THR N 1 46 THR CA 1 46 THR C 1 47 GLU N 125.60 -175.20 157.34 147.73 167.98 . . 0 "[ . 1 . 2]"
19 . 1 46 THR C 1 47 GLU N 1 47 GLU CA 1 47 GLU C -69.20 -49.20 -56.81 -56.84 -58.03 1.89 19 0 "[ . 1 . 2]"
20 . 1 47 GLU N 1 47 GLU CA 1 47 GLU C 1 48 GLU N -52.90 -32.90 -31.45 -33.62 -33.64 5.53 7 1 "[ . + 1 . 2]"
21 . 1 47 GLU C 1 48 GLU N 1 48 GLU CA 1 48 GLU C -75.60 -50.40 -51.45 -52.34 -53.10 2.21 20 0 "[ . 1 . 2]"
22 . 1 48 GLU N 1 48 GLU CA 1 48 GLU C 1 49 PHE N -58.20 -25.40 -47.88 -56.13 -37.55 . . 0 "[ . 1 . 2]"
23 . 1 48 GLU C 1 49 PHE N 1 49 PHE CA 1 49 PHE C -75.80 -55.80 -75.63 -79.67 -68.95 3.87 2 0 "[ . 1 . 2]"
24 . 1 49 PHE N 1 49 PHE CA 1 49 PHE C 1 50 LEU N -55.00 -31.40 -38.04 -29.98 -32.50 1.79 2 0 "[ . 1 . 2]"
25 . 1 49 PHE C 1 50 LEU N 1 50 LEU CA 1 50 LEU C -81.00 -53.00 -69.93 -82.69 -63.78 1.69 2 0 "[ . 1 . 2]"
26 . 1 50 LEU N 1 50 LEU CA 1 50 LEU C 1 51 LEU N -52.50 -27.10 -29.90 -26.80 -29.45 6.94 15 2 "[ . 1 - + 2]"
27 . 1 50 LEU C 1 51 LEU N 1 51 LEU CA 1 51 LEU C -75.50 -51.30 -71.75 -68.79 -71.28 3.09 6 0 "[ . 1 . 2]"
28 . 1 51 LEU N 1 51 LEU CA 1 51 LEU C 1 52 PHE N -52.40 -32.40 -36.52 -34.03 -34.39 4.52 8 0 "[ . 1 . 2]"
29 . 1 51 LEU C 1 52 PHE N 1 52 PHE CA 1 52 PHE C -73.00 -53.00 -62.77 -58.40 -60.64 1.86 13 0 "[ . 1 . 2]"
30 . 1 52 PHE N 1 52 PHE CA 1 52 PHE C 1 53 SER N -51.80 -31.80 -42.30 -49.28 -51.34 0.75 1 0 "[ . 1 . 2]"
31 . 1 52 PHE C 1 53 SER N 1 53 SER CA 1 53 SER C -74.50 -54.50 -65.08 -75.70 -55.42 1.20 6 0 "[ . 1 . 2]"
32 . 1 53 SER N 1 53 SER CA 1 53 SER C 1 54 ARG N -51.60 -31.60 -38.59 -30.06 -30.39 3.14 19 0 "[ . 1 . 2]"
33 . 1 53 SER C 1 54 ARG N 1 54 ARG CA 1 54 ARG C -76.60 -51.60 -69.47 -78.89 -60.27 2.29 7 0 "[ . 1 . 2]"
34 . 1 54 ARG N 1 54 ARG CA 1 54 ARG C 1 55 ASP N -57.30 -22.10 -46.47 -56.76 -58.30 3.81 6 0 "[ . 1 . 2]"
35 . 1 54 ARG C 1 55 ASP N 1 55 ASP CA 1 55 ASP C -102.20 -64.80 -72.23 -71.73 -74.84 3.08 5 0 "[ . 1 . 2]"
36 . 1 55 ASP N 1 55 ASP CA 1 55 ASP C 1 56 ARG N -32.20 25.00 -20.78 -34.44 4.90 2.24 8 0 "[ . 1 . 2]"
37 . 1 76 ASP C 1 77 ARG N 1 77 ARG CA 1 77 ARG C 175.20 -58.00 -92.64 -81.19 -83.10 . . 0 "[ . 1 . 2]"
38 . 1 77 ARG N 1 77 ARG CA 1 77 ARG C 1 78 TRP N 93.20 -154.60 89.00 89.82 88.88 9.08 16 10 "[* * ***- *+** 2]"
39 . 1 77 ARG C 1 78 TRP N 1 78 TRP CA 1 78 TRP C 149.40 -69.00 -170.01 179.32 163.11 . . 0 "[ . 1 . 2]"
40 . 1 78 TRP N 1 78 TRP CA 1 78 TRP C 1 79 CYS N 121.40 -167.40 125.39 116.63 -163.77 4.77 15 0 "[ . 1 . 2]"
41 . 1 81 CYS C 1 82 ALA N 1 82 ALA CA 1 82 ALA C -70.20 -44.00 -56.91 -64.50 -51.32 . . 0 "[ . 1 . 2]"
42 . 1 82 ALA N 1 82 ALA CA 1 82 ALA C 1 83 SER N -63.20 -26.80 -28.26 -31.59 -35.51 4.08 14 0 "[ . 1 . 2]"
43 . 1 82 ALA C 1 83 SER N 1 83 SER CA 1 83 SER C -72.10 -50.90 -61.19 -69.59 -54.10 . . 0 "[ . 1 . 2]"
44 . 1 83 SER N 1 83 SER CA 1 83 SER C 1 84 ARG N -52.70 -30.30 -36.63 -30.47 -32.81 1.54 2 0 "[ . 1 . 2]"
45 . 1 83 SER C 1 84 ARG N 1 84 ARG CA 1 84 ARG C -73.50 -53.50 -68.59 -63.07 -66.09 1.49 18 0 "[ . 1 . 2]"
46 . 1 84 ARG N 1 84 ARG CA 1 84 ARG C 1 85 TRP N -52.90 -32.50 -41.04 -45.43 -47.43 3.00 13 0 "[ . 1 . 2]"
47 . 1 84 ARG C 1 85 TRP N 1 85 TRP CA 1 85 TRP C -74.60 -54.60 -68.55 -75.26 -59.21 0.66 10 0 "[ . 1 . 2]"
48 . 1 85 TRP N 1 85 TRP CA 1 85 TRP C 1 86 GLN N -53.30 -29.70 -49.08 -54.60 -41.26 1.30 5 0 "[ . 1 . 2]"
49 . 1 85 TRP C 1 86 GLN N 1 86 GLN CA 1 86 GLN C -70.40 -50.40 -54.79 -58.52 -60.31 1.97 20 0 "[ . 1 . 2]"
50 . 1 86 GLN N 1 86 GLN CA 1 86 GLN C 1 87 GLU N -55.20 -35.20 -41.36 -48.08 -34.97 0.23 12 0 "[ . 1 . 2]"
51 . 1 86 GLN C 1 87 GLU N 1 87 GLU CA 1 87 GLU C -81.20 -51.60 -61.47 -56.02 -59.11 . . 0 "[ . 1 . 2]"
52 . 1 87 GLU N 1 87 GLU CA 1 87 GLU C 1 88 ALA N -55.10 -26.50 -37.80 -47.27 -24.57 1.93 17 0 "[ . 1 . 2]"
53 . 1 87 GLU C 1 88 ALA N 1 88 ALA CA 1 88 ALA C -74.90 -54.90 -64.83 -70.50 -72.86 . . 0 "[ . 1 . 2]"
54 . 1 88 ALA N 1 88 ALA CA 1 88 ALA C 1 89 PHE N -50.60 -20.40 -37.18 -43.13 -24.98 . . 0 "[ . 1 . 2]"
55 . 1 88 ALA C 1 89 PHE N 1 89 PHE CA 1 89 PHE C -79.50 -51.50 -66.56 -72.55 -58.13 . . 0 "[ . 1 . 2]"
56 . 1 89 PHE N 1 89 PHE CA 1 89 PHE C 1 90 GLU N -55.60 -27.80 -45.57 -41.37 -42.59 . . 0 "[ . 1 . 2]"
57 . 1 89 PHE C 1 90 GLU N 1 90 GLU CA 1 90 GLU C -76.10 -50.50 -68.33 -77.03 -63.48 0.93 8 0 "[ . 1 . 2]"
58 . 1 90 GLU N 1 90 GLU CA 1 90 GLU C 1 91 ALA N -53.00 -1.60 -25.62 -23.97 -25.19 . . 0 "[ . 1 . 2]"
59 . 1 90 GLU C 1 91 ALA N 1 91 ALA CA 1 91 ALA C -119.00 -63.40 -80.46 -93.29 -70.88 . . 0 "[ . 1 . 2]"
60 . 1 91 ALA N 1 91 ALA CA 1 91 ALA C 1 92 GLY N -24.70 17.30 -15.83 -26.97 -2.31 2.27 11 0 "[ . 1 . 2]"
61 . 1 96 PRO C 1 97 VAL N 1 97 VAL CA 1 97 VAL C -157.80 -97.40 -104.74 -138.10 -94.26 3.14 11 0 "[ . 1 . 2]"
62 . 1 97 VAL N 1 97 VAL CA 1 97 VAL C 1 98 VAL N 127.30 174.90 151.51 134.26 175.61 0.71 19 0 "[ . 1 . 2]"
63 . 1 97 VAL C 1 98 VAL N 1 98 VAL CA 1 98 VAL C -120.50 -51.30 -84.92 -68.44 -73.10 . . 0 "[ . 1 . 2]"
64 . 1 98 VAL N 1 98 VAL CA 1 98 VAL C 1 99 LEU N 76.30 165.50 118.40 96.90 94.55 0.34 6 0 "[ . 1 . 2]"
65 . 1 103 GLU C 1 104 LYS N 1 104 LYS CA 1 104 LYS C -76.90 -47.30 -64.49 -68.59 -70.97 . . 0 "[ . 1 . 2]"
66 . 1 104 LYS N 1 104 LYS CA 1 104 LYS C 1 105 SER N -58.60 -17.40 -22.36 -19.32 -21.09 4.55 6 0 "[ . 1 . 2]"
67 . 1 104 LYS C 1 105 SER N 1 105 SER CA 1 105 SER C -78.60 -58.20 -60.13 -58.20 -59.23 2.38 13 0 "[ . 1 . 2]"
68 . 1 105 SER N 1 105 SER CA 1 105 SER C 1 106 ALA N -53.40 -28.00 -29.86 -48.68 -23.86 4.14 11 0 "[ . 1 . 2]"
69 . 1 105 SER C 1 106 ALA N 1 106 ALA CA 1 106 ALA C -87.60 -50.20 -60.27 -72.43 -54.66 . . 0 "[ . 1 . 2]"
70 . 1 106 ALA N 1 106 ALA CA 1 106 ALA C 1 107 LEU N -66.10 -15.90 -35.04 -28.29 -30.20 . . 0 "[ . 1 . 2]"
71 . 1 106 ALA C 1 107 LEU N 1 107 LEU CA 1 107 LEU C -113.20 -38.20 -64.21 -70.31 -55.73 . . 0 "[ . 1 . 2]"
72 . 1 107 LEU N 1 107 LEU CA 1 107 LEU C 1 108 ARG N -49.40 4.20 -7.43 -28.03 6.19 1.99 7 0 "[ . 1 . 2]"
73 . 1 111 SER C 1 112 LEU N 1 112 LEU CA 1 112 LEU C -72.20 -46.00 -55.34 -66.02 -44.93 1.07 12 0 "[ . 1 . 2]"
74 . 1 112 LEU N 1 112 LEU CA 1 112 LEU C 1 113 ALA N -60.10 -17.10 -37.10 -40.78 -44.63 . . 0 "[ . 1 . 2]"
75 . 1 112 LEU C 1 113 ALA N 1 113 ALA CA 1 113 ALA C -71.10 -49.10 -59.47 -63.20 -55.72 . . 0 "[ . 1 . 2]"
76 . 1 113 ALA N 1 113 ALA CA 1 113 ALA C 1 114 ASP N -51.30 -31.30 -34.55 -37.26 -38.81 1.08 14 0 "[ . 1 . 2]"
77 . 1 113 ALA C 1 114 ASP N 1 114 ASP CA 1 114 ASP C -76.10 -53.10 -68.05 -76.65 -56.93 0.55 15 0 "[ . 1 . 2]"
78 . 1 114 ASP N 1 114 ASP CA 1 114 ASP C 1 115 LEU N -53.80 -31.80 -38.83 -50.22 -31.07 0.73 15 0 "[ . 1 . 2]"
79 . 1 114 ASP C 1 115 LEU N 1 115 LEU CA 1 115 LEU C -73.50 -53.50 -66.44 -75.00 -54.93 1.50 11 0 "[ . 1 . 2]"
80 . 1 115 LEU N 1 115 LEU CA 1 115 LEU C 1 116 GLN N -54.90 -34.90 -52.08 -53.67 -54.88 1.98 5 0 "[ . 1 . 2]"
81 . 1 115 LEU C 1 116 GLN N 1 116 GLN CA 1 116 GLN C -73.80 -49.40 -69.63 -76.06 -62.64 2.26 12 0 "[ . 1 . 2]"
82 . 1 116 GLN N 1 116 GLN CA 1 116 GLN C 1 117 ALA N -60.30 -24.90 -29.72 -30.94 -34.35 2.11 17 0 "[ . 1 . 2]"
83 . 1 116 GLN C 1 117 ALA N 1 117 ALA CA 1 117 ALA C -88.10 -49.50 -56.36 -66.97 -49.17 0.33 15 0 "[ . 1 . 2]"
84 . 1 117 ALA N 1 117 ALA CA 1 117 ALA C 1 118 HIS N -56.30 14.10 -30.07 -37.03 -38.53 . . 0 "[ . 1 . 2]"
stop_
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