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 |
|
|
533083 |
2khu   |
16882 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2khu
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 76
_TA_constraint_stats_list.Viol_count 371
_TA_constraint_stats_list.Viol_total 9626.39
_TA_constraint_stats_list.Viol_max 4.08
_TA_constraint_stats_list.Viol_rms 0.51
_TA_constraint_stats_list.Viol_average_all_restraints 0.20
_TA_constraint_stats_list.Viol_average_violations_only 1.04
_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 61 LYS N 1 61 LYS CA 1 61 LYS C 1 62 ILE N 114.00 174.00 116.32 109.92 123.07 4.08 23 0 "[ . 1 . 2 .]"
2 . 1 62 ILE N 1 62 ILE CA 1 62 ILE CB 1 62 ILE CG1 -75.00 -55.00 -59.00 -56.63 -56.66 1.53 17 0 "[ . 1 . 2 .]"
3 . 1 62 ILE CA 1 62 ILE CB 1 62 ILE CG1 1 62 ILE CD1 160.00 180.00 176.11 168.30 -177.61 2.39 15 0 "[ . 1 . 2 .]"
4 . 1 61 LYS C 1 62 ILE N 1 62 ILE CA 1 62 ILE C -177.00 -25.00 -120.61 -104.18 -104.28 . . 0 "[ . 1 . 2 .]"
5 . 1 62 ILE N 1 62 ILE CA 1 62 ILE C 1 63 THR N 115.00 171.00 138.77 122.41 153.69 . . 0 "[ . 1 . 2 .]"
6 . 1 62 ILE C 1 63 THR N 1 63 THR CA 1 63 THR C -164.00 -52.00 -124.63 -118.85 -121.89 . . 0 "[ . 1 . 2 .]"
7 . 1 63 THR N 1 63 THR CA 1 63 THR C 1 64 PHE N 101.00 169.00 117.18 112.37 122.47 . . 0 "[ . 1 . 2 .]"
8 . 1 64 PHE N 1 64 PHE CA 1 64 PHE CB 1 64 PHE CG -77.00 -53.00 -56.05 -62.61 -52.23 0.77 14 0 "[ . 1 . 2 .]"
9 . 1 64 PHE CA 1 64 PHE CB 1 64 PHE CG 1 64 PHE CD1 -102.00 -68.00 -77.24 -82.08 -84.37 . . 0 "[ . 1 . 2 .]"
10 . 1 63 THR C 1 64 PHE N 1 64 PHE CA 1 64 PHE C -100.70 -51.30 -99.54 -101.54 -97.49 0.84 12 0 "[ . 1 . 2 .]"
11 . 1 64 PHE N 1 64 PHE CA 1 64 PHE C 1 65 PRO N 104.10 168.50 133.99 134.14 133.60 . . 0 "[ . 1 . 2 .]"
12 . 1 64 PHE C 1 65 PRO N 1 65 PRO CA 1 65 PRO C -73.00 -49.00 -46.51 -47.61 -46.03 2.97 1 0 "[ . 1 . 2 .]"
13 . 1 65 PRO N 1 65 PRO CA 1 65 PRO C 1 66 SER N 126.00 170.00 156.96 152.72 160.20 . . 0 "[ . 1 . 2 .]"
14 . 1 65 PRO C 1 66 SER N 1 66 SER CA 1 66 SER C -73.00 -51.00 -63.87 -65.23 -67.48 . . 0 "[ . 1 . 2 .]"
15 . 1 66 SER N 1 66 SER CA 1 66 SER C 1 67 ASP N -39.00 -3.00 -1.72 -2.24 -2.44 1.95 8 0 "[ . 1 . 2 .]"
16 . 1 68 ILE N 1 68 ILE CA 1 68 ILE CB 1 68 ILE CG1 -72.00 -42.00 -73.46 -74.10 -72.64 2.10 13 0 "[ . 1 . 2 .]"
17 . 1 68 ILE CA 1 68 ILE CB 1 68 ILE CG1 1 68 ILE CD1 -70.00 -50.00 -58.49 -61.16 -57.37 . . 0 "[ . 1 . 2 .]"
18 . 1 67 ASP C 1 68 ILE N 1 68 ILE CA 1 68 ILE C -166.00 -54.00 -115.48 -119.01 -113.20 . . 0 "[ . 1 . 2 .]"
19 . 1 68 ILE N 1 68 ILE CA 1 68 ILE C 1 69 ASP N 84.00 172.00 128.05 128.46 127.72 . . 0 "[ . 1 . 2 .]"
20 . 1 69 ASP N 1 69 ASP CA 1 69 ASP CB 1 69 ASP CG 171.00 -165.00 -176.62 173.13 -166.71 . . 0 "[ . 1 . 2 .]"
21 . 1 68 ILE C 1 69 ASP N 1 69 ASP CA 1 69 ASP C -131.40 -34.20 -89.56 -92.59 -86.77 . . 0 "[ . 1 . 2 .]"
22 . 1 69 ASP N 1 69 ASP CA 1 69 ASP C 1 70 PRO N 85.90 173.90 135.31 138.43 138.19 . . 0 "[ . 1 . 2 .]"
23 . 1 70 PRO C 1 71 GLN N 1 71 GLN CA 1 71 GLN C -75.00 -51.20 -74.73 -76.18 -71.38 1.18 22 0 "[ . 1 . 2 .]"
24 . 1 71 GLN N 1 71 GLN CA 1 71 GLN C 1 72 VAL N -48.60 -19.60 -30.58 -31.63 -32.79 . . 0 "[ . 1 . 2 .]"
25 . 1 71 GLN C 1 72 VAL N 1 72 VAL CA 1 72 VAL C -84.20 -51.80 -83.26 -82.78 -82.80 0.78 9 0 "[ . 1 . 2 .]"
26 . 1 72 VAL N 1 72 VAL CA 1 72 VAL C 1 73 PHE N -58.80 -23.60 -22.57 -23.93 -21.97 1.63 9 0 "[ . 1 . 2 .]"
27 . 1 72 VAL C 1 73 PHE N 1 73 PHE CA 1 73 PHE C -101.90 -40.70 -76.96 -80.37 -73.92 . . 0 "[ . 1 . 2 .]"
28 . 1 73 PHE N 1 73 PHE CA 1 73 PHE C 1 74 TYR N -57.80 -32.00 -56.59 -57.80 -54.60 . . 0 "[ . 1 . 2 .]"
29 . 1 74 TYR N 1 74 TYR CA 1 74 TYR CB 1 74 TYR CG -76.00 -54.00 -73.68 -76.90 -54.12 0.90 7 0 "[ . 1 . 2 .]"
30 . 1 73 PHE C 1 74 TYR N 1 74 TYR CA 1 74 TYR C -77.40 -57.40 -58.55 -60.76 -57.15 0.25 12 0 "[ . 1 . 2 .]"
31 . 1 74 TYR N 1 74 TYR CA 1 74 TYR C 1 75 GLU N -36.80 3.80 -16.29 -15.84 -16.12 . . 0 "[ . 1 . 2 .]"
32 . 1 74 TYR C 1 75 GLU N 1 75 GLU CA 1 75 GLU C -130.30 -75.30 -79.65 -78.02 -78.61 0.17 7 0 "[ . 1 . 2 .]"
33 . 1 75 GLU N 1 75 GLU CA 1 75 GLU C 1 76 LEU N -39.50 21.50 -3.54 -5.84 -1.95 . . 0 "[ . 1 . 2 .]"
34 . 1 76 LEU N 1 76 LEU CA 1 76 LEU CB 1 76 LEU CG -76.00 -54.00 -63.39 -58.38 -59.87 . . 0 "[ . 1 . 2 .]"
35 . 1 76 LEU CA 1 76 LEU CB 1 76 LEU CG 1 76 LEU CD1 164.00 -174.00 175.58 170.01 -179.62 . . 0 "[ . 1 . 2 .]"
36 . 1 75 GLU C 1 76 LEU N 1 76 LEU CA 1 76 LEU C -124.10 -27.50 -91.09 -93.79 -88.16 . . 0 "[ . 1 . 2 .]"
37 . 1 76 LEU N 1 76 LEU CA 1 76 LEU C 1 77 PRO N 88.80 -172.80 152.21 151.69 151.56 . . 0 "[ . 1 . 2 .]"
38 . 1 76 LEU C 1 77 PRO N 1 77 PRO CA 1 77 PRO C -103.00 -55.00 -53.66 -57.69 -52.74 2.26 9 0 "[ . 1 . 2 .]"
39 . 1 77 PRO N 1 77 PRO CA 1 77 PRO C 1 78 GLU N 111.00 157.00 158.10 158.16 158.11 1.82 25 0 "[ . 1 . 2 .]"
40 . 1 77 PRO C 1 78 GLU N 1 78 GLU CA 1 78 GLU C -63.00 -43.00 -63.03 -64.35 -59.78 1.35 16 0 "[ . 1 . 2 .]"
41 . 1 78 GLU N 1 78 GLU CA 1 78 GLU C 1 79 ALA N -59.70 -25.90 -49.43 -48.79 -49.17 . . 0 "[ . 1 . 2 .]"
42 . 1 78 GLU C 1 79 ALA N 1 79 ALA CA 1 79 ALA C -72.20 -46.20 -52.14 -55.72 -50.02 . . 0 "[ . 1 . 2 .]"
43 . 1 79 ALA N 1 79 ALA CA 1 79 ALA C 1 80 VAL N -58.60 -25.20 -34.77 -36.28 -32.89 . . 0 "[ . 1 . 2 .]"
44 . 1 79 ALA C 1 80 VAL N 1 80 VAL CA 1 80 VAL C -78.20 -54.80 -78.04 -77.27 -77.60 1.11 11 0 "[ . 1 . 2 .]"
45 . 1 80 VAL N 1 80 VAL CA 1 80 VAL C 1 81 GLN N -56.80 -36.80 -35.70 -35.59 -35.61 1.50 21 0 "[ . 1 . 2 .]"
46 . 1 81 GLN N 1 81 GLN CA 1 81 GLN CB 1 81 GLN CG 169.00 -163.00 -169.70 -176.11 -161.67 1.33 12 0 "[ . 1 . 2 .]"
47 . 1 80 VAL C 1 81 GLN N 1 81 GLN CA 1 81 GLN C -70.50 -48.90 -62.60 -62.77 -63.04 . . 0 "[ . 1 . 2 .]"
48 . 1 81 GLN N 1 81 GLN CA 1 81 GLN C 1 82 LYS N -58.60 -27.60 -48.22 -48.17 -49.65 . . 0 "[ . 1 . 2 .]"
49 . 1 81 GLN C 1 82 LYS N 1 82 LYS CA 1 82 LYS C -71.10 -51.10 -63.06 -65.51 -60.01 . . 0 "[ . 1 . 2 .]"
50 . 1 82 LYS N 1 82 LYS CA 1 82 LYS C 1 83 GLU N -49.40 -28.40 -49.69 -49.80 -49.90 0.73 4 0 "[ . 1 . 2 .]"
51 . 1 83 GLU N 1 83 GLU CA 1 83 GLU CB 1 83 GLU CG -80.00 -54.00 -68.36 -75.54 -77.64 . . 0 "[ . 1 . 2 .]"
52 . 1 82 LYS C 1 83 GLU N 1 83 GLU CA 1 83 GLU C -75.50 -53.30 -59.32 -61.16 -57.25 . . 0 "[ . 1 . 2 .]"
53 . 1 83 GLU N 1 83 GLU CA 1 83 GLU C 1 84 LEU N -52.10 -32.10 -40.27 -43.19 -37.10 . . 0 "[ . 1 . 2 .]"
54 . 1 84 LEU N 1 84 LEU CA 1 84 LEU CB 1 84 LEU CG -76.00 -54.00 -66.64 -68.51 -69.16 . . 0 "[ . 1 . 2 .]"
55 . 1 84 LEU CA 1 84 LEU CB 1 84 LEU CG 1 84 LEU CD1 164.00 -174.00 175.25 175.24 174.44 . . 0 "[ . 1 . 2 .]"
56 . 1 83 GLU C 1 84 LEU N 1 84 LEU CA 1 84 LEU C -78.90 -52.70 -72.87 -72.39 -72.77 . . 0 "[ . 1 . 2 .]"
57 . 1 84 LEU N 1 84 LEU CA 1 84 LEU C 1 85 LEU N -57.60 -21.60 -36.28 -38.71 -33.96 . . 0 "[ . 1 . 2 .]"
58 . 1 85 LEU N 1 85 LEU CA 1 85 LEU CB 1 85 LEU CG -76.00 -54.00 -75.76 -77.41 -72.62 1.41 23 0 "[ . 1 . 2 .]"
59 . 1 85 LEU CA 1 85 LEU CB 1 85 LEU CG 1 85 LEU CD1 164.00 -174.00 163.44 162.09 166.59 1.91 14 0 "[ . 1 . 2 .]"
60 . 1 84 LEU C 1 85 LEU N 1 85 LEU CA 1 85 LEU C -77.20 -50.80 -68.71 -71.04 -65.46 . . 0 "[ . 1 . 2 .]"
61 . 1 85 LEU N 1 85 LEU CA 1 85 LEU C 1 86 ALA N -57.10 -17.90 -37.12 -37.91 -38.79 . . 0 "[ . 1 . 2 .]"
62 . 1 85 LEU C 1 86 ALA N 1 86 ALA CA 1 86 ALA C -74.20 -54.20 -64.43 -62.14 -62.80 . . 0 "[ . 1 . 2 .]"
63 . 1 86 ALA N 1 86 ALA CA 1 86 ALA C 1 87 GLU N -54.40 -25.40 -33.00 -32.81 -33.10 . . 0 "[ . 1 . 2 .]"
64 . 1 87 GLU N 1 87 GLU CA 1 87 GLU CB 1 87 GLU CG 169.00 -163.00 -174.54 -178.95 179.62 0.02 21 0 "[ . 1 . 2 .]"
65 . 1 86 ALA C 1 87 GLU N 1 87 GLU CA 1 87 GLU C -75.00 -55.00 -73.81 -75.87 -70.75 0.87 19 0 "[ . 1 . 2 .]"
66 . 1 87 GLU N 1 87 GLU CA 1 87 GLU C 1 88 TRP N -62.00 -18.00 -37.56 -43.11 -34.32 . . 0 "[ . 1 . 2 .]"
67 . 1 88 TRP N 1 88 TRP CA 1 88 TRP CB 1 88 TRP CG -75.00 -55.00 -59.82 -64.64 -55.18 . . 0 "[ . 1 . 2 .]"
68 . 1 87 GLU C 1 88 TRP N 1 88 TRP CA 1 88 TRP C -98.00 -38.00 -66.35 -67.76 -68.00 . . 0 "[ . 1 . 2 .]"
69 . 1 88 TRP N 1 88 TRP CA 1 88 TRP C 1 89 LYS N -63.00 -7.00 -34.56 -42.71 -27.60 . . 0 "[ . 1 . 2 .]"
70 . 1 88 TRP C 1 89 LYS N 1 89 LYS CA 1 89 LYS C -99.00 -39.00 -74.30 -69.95 -71.27 . . 0 "[ . 1 . 2 .]"
71 . 1 89 LYS N 1 89 LYS CA 1 89 LYS C 1 90 ARG N -79.00 25.00 -35.79 -35.73 -36.00 . . 0 "[ . 1 . 2 .]"
72 . 1 89 LYS C 1 90 ARG N 1 90 ARG CA 1 90 ARG C -79.00 -52.00 -62.38 -77.55 -56.63 . . 0 "[ . 1 . 2 .]"
73 . 1 90 ARG N 1 90 ARG CA 1 90 ARG C 1 91 THR N -60.20 -19.00 -43.96 -44.29 -44.48 . . 0 "[ . 1 . 2 .]"
74 . 1 90 ARG C 1 91 THR N 1 91 THR CA 1 91 THR C -134.40 -61.20 -94.32 -105.99 -76.34 . . 0 "[ . 1 . 2 .]"
75 . 1 91 THR N 1 91 THR CA 1 91 THR C 1 92 GLY N -40.30 24.70 -41.24 -41.46 -41.68 1.93 8 0 "[ . 1 . 2 .]"
76 . 1 91 THR C 1 92 GLY N 1 92 GLY CA 1 92 GLY C 50.30 109.30 102.04 79.63 110.10 0.80 24 0 "[ . 1 . 2 .]"
stop_
save_
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