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 |
|
|
454212 |
2ytw   |
cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2ytw
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 101
_TA_constraint_stats_list.Viol_count 215
_TA_constraint_stats_list.Viol_total 317.70
_TA_constraint_stats_list.Viol_max 0.48
_TA_constraint_stats_list.Viol_rms 0.03
_TA_constraint_stats_list.Viol_average_all_restraints 0.01
_TA_constraint_stats_list.Viol_average_violations_only 0.07
_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 PHI 1 17 LYS C 1 18 LYS N 1 18 LYS CA 1 18 LYS C -130.20 -70.20 -129.24 -130.31 -120.26 0.11 4 0 "[ . 1 . 2]"
2 PSI 1 18 LYS N 1 18 LYS CA 1 18 LYS C 1 19 LYS N 105.80 165.80 146.22 151.31 151.30 . . 0 "[ . 1 . 2]"
3 PHI 1 18 LYS C 1 19 LYS N 1 19 LYS CA 1 19 LYS C -125.80 -65.80 -83.31 -89.02 -89.05 0.14 12 0 "[ . 1 . 2]"
4 PSI 1 19 LYS N 1 19 LYS CA 1 19 LYS C 1 20 TYR N 105.20 165.20 164.77 165.29 165.28 0.15 6 0 "[ . 1 . 2]"
5 PHI 1 19 LYS C 1 20 TYR N 1 20 TYR CA 1 20 TYR C -168.60 -108.60 -152.09 -149.31 -149.46 . . 0 "[ . 1 . 2]"
6 PSI 1 20 TYR N 1 20 TYR CA 1 20 TYR C 1 21 ILE N 108.50 168.50 150.21 146.76 151.88 . . 0 "[ . 1 . 2]"
7 PHI 1 22 GLY C 1 23 ILE N 1 23 ILE CA 1 23 ILE C -162.20 -102.20 -150.31 -150.33 -150.37 . . 0 "[ . 1 . 2]"
8 PSI 1 23 ILE N 1 23 ILE CA 1 23 ILE C 1 24 ARG N 128.00 -172.00 138.06 137.08 136.28 . . 0 "[ . 1 . 2]"
9 PHI 1 23 ILE C 1 24 ARG N 1 24 ARG CA 1 24 ARG C -165.20 -105.20 -113.88 -111.76 -111.89 . . 0 "[ . 1 . 2]"
10 PSI 1 24 ARG N 1 24 ARG CA 1 24 ARG C 1 25 MET N 119.70 179.70 126.43 120.38 131.19 . . 0 "[ . 1 . 2]"
11 PHI 1 24 ARG C 1 25 MET N 1 25 MET CA 1 25 MET C -176.80 -116.80 -138.27 -138.70 -140.92 . . 0 "[ . 1 . 2]"
12 PSI 1 25 MET N 1 25 MET CA 1 25 MET C 1 26 MET N 128.60 -171.40 157.35 157.82 157.62 . . 0 "[ . 1 . 2]"
13 PHI 1 25 MET C 1 26 MET N 1 26 MET CA 1 26 MET C 178.40 -121.60 -127.45 -129.91 -124.10 . . 0 "[ . 1 . 2]"
14 PSI 1 26 MET N 1 26 MET CA 1 26 MET C 1 27 SER N 109.30 169.30 142.06 136.41 155.38 . . 0 "[ . 1 . 2]"
15 PHI 1 26 MET C 1 27 SER N 1 27 SER CA 1 27 SER C -105.00 -45.00 -52.67 -52.12 -52.15 . . 0 "[ . 1 . 2]"
16 PSI 1 27 SER N 1 27 SER CA 1 27 SER C 1 28 LEU N 108.70 168.70 108.83 108.61 109.76 0.09 14 0 "[ . 1 . 2]"
17 PSI 1 28 LEU N 1 28 LEU CA 1 28 LEU C 1 29 THR N 122.30 -177.70 133.82 132.73 131.59 . . 0 "[ . 1 . 2]"
18 PHI 1 28 LEU C 1 29 THR N 1 29 THR CA 1 29 THR C -174.40 -114.40 -116.93 -115.03 -115.10 . . 0 "[ . 1 . 2]"
19 PSI 1 29 THR N 1 29 THR CA 1 29 THR C 1 30 SER N 106.50 166.50 155.92 148.26 164.38 . . 0 "[ . 1 . 2]"
20 PHI 1 30 SER C 1 31 SER N 1 31 SER CA 1 31 SER C -89.60 -29.60 -80.22 -88.15 -66.69 . . 0 "[ . 1 . 2]"
21 PSI 1 31 SER N 1 31 SER CA 1 31 SER C 1 32 LYS N -66.60 -6.60 -37.28 -55.53 -26.83 . . 0 "[ . 1 . 2]"
22 PHI 1 31 SER C 1 32 LYS N 1 32 LYS CA 1 32 LYS C -97.50 -37.50 -69.26 -67.26 -71.16 . . 0 "[ . 1 . 2]"
23 PSI 1 32 LYS N 1 32 LYS CA 1 32 LYS C 1 33 ALA N -69.20 -9.20 -42.26 -41.69 -43.02 . . 0 "[ . 1 . 2]"
24 PHI 1 32 LYS C 1 33 ALA N 1 33 ALA CA 1 33 ALA C -92.40 -32.40 -65.84 -72.47 -55.20 . . 0 "[ . 1 . 2]"
25 PSI 1 33 ALA N 1 33 ALA CA 1 33 ALA C 1 34 LYS N -70.10 -10.10 -50.18 -47.63 -48.78 . . 0 "[ . 1 . 2]"
26 PHI 1 33 ALA C 1 34 LYS N 1 34 LYS CA 1 34 LYS C -91.20 -31.20 -55.25 -62.71 -51.88 . . 0 "[ . 1 . 2]"
27 PSI 1 34 LYS N 1 34 LYS CA 1 34 LYS C 1 35 GLU N -68.10 -8.10 -29.54 -34.31 -25.96 . . 0 "[ . 1 . 2]"
28 PHI 1 34 LYS C 1 35 GLU N 1 35 GLU CA 1 35 GLU C -95.40 -35.40 -90.36 -91.34 -92.24 . . 0 "[ . 1 . 2]"
29 PSI 1 35 GLU N 1 35 GLU CA 1 35 GLU C 1 36 LEU N -72.40 -12.40 -25.95 -25.88 -25.94 . . 0 "[ . 1 . 2]"
30 PHI 1 35 GLU C 1 36 LEU N 1 36 LEU CA 1 36 LEU C -96.00 -36.00 -66.08 -74.05 -62.98 . . 0 "[ . 1 . 2]"
31 PSI 1 36 LEU N 1 36 LEU CA 1 36 LEU C 1 37 LYS N -70.70 -10.70 -32.35 -30.06 -31.81 . . 0 "[ . 1 . 2]"
32 PHI 1 36 LEU C 1 37 LYS N 1 37 LYS CA 1 37 LYS C -92.50 -32.50 -78.21 -81.60 -72.07 . . 0 "[ . 1 . 2]"
33 PSI 1 37 LYS N 1 37 LYS CA 1 37 LYS C 1 38 ASP N -70.50 -10.50 -46.73 -43.73 -50.12 . . 0 "[ . 1 . 2]"
34 PHI 1 37 LYS C 1 38 ASP N 1 38 ASP CA 1 38 ASP C -98.50 -38.50 -62.59 -78.45 -52.05 . . 0 "[ . 1 . 2]"
35 PSI 1 38 ASP N 1 38 ASP CA 1 38 ASP C 1 39 ARG N -67.60 -7.60 -27.19 -40.99 -25.94 . . 0 "[ . 1 . 2]"
36 PHI 1 38 ASP C 1 39 ARG N 1 39 ARG CA 1 39 ARG C -108.60 -48.60 -94.58 -99.78 -82.10 . . 0 "[ . 1 . 2]"
37 PSI 1 39 ARG N 1 39 ARG CA 1 39 ARG C 1 40 HIS N -55.00 5.00 -35.68 -51.65 -25.86 . . 0 "[ . 1 . 2]"
38 PHI 1 49 GLY C 1 50 ALA N 1 50 ALA CA 1 50 ALA C -152.70 -92.70 -110.44 -116.57 -93.93 . . 0 "[ . 1 . 2]"
39 PSI 1 50 ALA N 1 50 ALA CA 1 50 ALA C 1 51 TYR N 109.00 169.00 119.01 116.87 122.20 . . 0 "[ . 1 . 2]"
40 PHI 1 50 ALA C 1 51 TYR N 1 51 TYR CA 1 51 TYR C -151.60 -91.60 -91.91 -91.65 -91.81 0.10 17 0 "[ . 1 . 2]"
41 PSI 1 51 TYR N 1 51 TYR CA 1 51 TYR C 1 52 ILE N 99.90 159.90 122.21 117.72 125.54 . . 0 "[ . 1 . 2]"
42 PHI 1 51 TYR C 1 52 ILE N 1 52 ILE CA 1 52 ILE C -116.80 -56.80 -87.72 -90.69 -84.18 . . 0 "[ . 1 . 2]"
43 PSI 1 52 ILE N 1 52 ILE CA 1 52 ILE C 1 53 ILE N 94.70 154.70 118.92 114.15 120.76 . . 0 "[ . 1 . 2]"
44 PHI 1 54 GLU C 1 55 VAL N 1 55 VAL CA 1 55 VAL C -144.50 -84.50 -112.52 -116.64 -108.70 . . 0 "[ . 1 . 2]"
45 PSI 1 55 VAL N 1 55 VAL CA 1 55 VAL C 1 56 ILE N 100.50 160.50 106.22 105.69 106.92 . . 0 "[ . 1 . 2]"
46 PHI 1 66 LEU C 1 67 LYS N 1 67 LYS CA 1 67 LYS C -152.80 -92.80 -112.83 -110.62 -111.31 . . 0 "[ . 1 . 2]"
47 PSI 1 67 LYS N 1 67 LYS CA 1 67 LYS C 1 68 GLU N 126.10 -173.90 168.52 175.94 173.65 . . 0 "[ . 1 . 2]"
48 PHI 1 74 SER C 1 75 ILE N 1 75 ILE CA 1 75 ILE C -154.40 -94.40 -147.92 -148.39 -148.47 . . 0 "[ . 1 . 2]"
49 PSI 1 75 ILE N 1 75 ILE CA 1 75 ILE C 1 76 ASN N 99.70 159.70 125.91 125.23 127.61 . . 0 "[ . 1 . 2]"
50 PHI 1 77 GLY C 1 78 GLN N 1 78 GLN CA 1 78 GLN C -132.50 -72.50 -132.47 -132.56 -132.28 0.06 9 0 "[ . 1 . 2]"
51 PSI 1 78 GLN N 1 78 GLN CA 1 78 GLN C 1 79 SER N 116.60 176.60 119.30 118.74 118.61 . . 0 "[ . 1 . 2]"
52 PHI 1 79 SER C 1 80 VAL N 1 80 VAL CA 1 80 VAL C -135.30 -75.30 -111.17 -112.18 -112.55 . . 0 "[ . 1 . 2]"
53 PSI 1 80 VAL N 1 80 VAL CA 1 80 VAL C 1 81 VAL N 112.30 172.30 157.05 155.20 164.63 . . 0 "[ . 1 . 2]"
54 PHI 1 82 SER C 1 83 ALA N 1 83 ALA CA 1 83 ALA C -92.40 -32.40 -59.93 -58.08 -58.41 . . 0 "[ . 1 . 2]"
55 PSI 1 83 ALA N 1 83 ALA CA 1 83 ALA C 1 84 ASN N -67.70 -7.70 -23.10 -24.43 -20.73 . . 0 "[ . 1 . 2]"
56 PHI 1 83 ALA C 1 84 ASN N 1 84 ASN CA 1 84 ASN C -94.90 -34.90 -76.41 -75.73 -75.94 . . 0 "[ . 1 . 2]"
57 PSI 1 84 ASN N 1 84 ASN CA 1 84 ASN C 1 85 ASP N -70.50 -10.50 -26.04 -36.41 -24.88 . . 0 "[ . 1 . 2]"
58 PHI 1 84 ASN C 1 85 ASP N 1 85 ASP CA 1 85 ASP C -94.90 -34.90 -76.47 -76.87 -76.91 . . 0 "[ . 1 . 2]"
59 PSI 1 85 ASP N 1 85 ASP CA 1 85 ASP C 1 86 VAL N -75.60 -15.60 -43.63 -45.43 -39.48 . . 0 "[ . 1 . 2]"
60 PHI 1 85 ASP C 1 86 VAL N 1 86 VAL CA 1 86 VAL C -91.80 -31.80 -63.74 -62.85 -62.88 . . 0 "[ . 1 . 2]"
61 PSI 1 86 VAL N 1 86 VAL CA 1 86 VAL C 1 87 SER N -71.40 -11.40 -25.19 -29.10 -23.99 . . 0 "[ . 1 . 2]"
62 PHI 1 86 VAL C 1 87 SER N 1 87 SER CA 1 87 SER C -98.40 -38.40 -80.00 -79.03 -79.44 . . 0 "[ . 1 . 2]"
63 PSI 1 87 SER N 1 87 SER CA 1 87 SER C 1 88 ASP N -70.60 -10.60 -24.65 -24.77 -24.81 . . 0 "[ . 1 . 2]"
64 PHI 1 87 SER C 1 88 ASP N 1 88 ASP CA 1 88 ASP C -90.50 -30.50 -67.00 -71.59 -62.22 . . 0 "[ . 1 . 2]"
65 PSI 1 88 ASP N 1 88 ASP CA 1 88 ASP C 1 89 VAL N -67.00 -7.00 -43.35 -49.57 -35.02 . . 0 "[ . 1 . 2]"
66 PHI 1 88 ASP C 1 89 VAL N 1 89 VAL CA 1 89 VAL C -96.50 -36.50 -58.68 -55.47 -55.76 . . 0 "[ . 1 . 2]"
67 PSI 1 89 VAL N 1 89 VAL CA 1 89 VAL C 1 90 ILE N -74.20 -14.20 -25.95 -30.62 -22.75 . . 0 "[ . 1 . 2]"
68 PHI 1 89 VAL C 1 90 ILE N 1 90 ILE CA 1 90 ILE C -94.00 -34.00 -61.81 -65.88 -52.79 . . 0 "[ . 1 . 2]"
69 PSI 1 90 ILE N 1 90 ILE CA 1 90 ILE C 1 91 LYS N -73.50 -13.50 -44.80 -48.82 -43.20 . . 0 "[ . 1 . 2]"
70 PHI 1 90 ILE C 1 91 LYS N 1 91 LYS CA 1 91 LYS C -91.20 -31.20 -91.36 -91.68 -90.59 0.48 6 0 "[ . 1 . 2]"
71 PSI 1 91 LYS N 1 91 LYS CA 1 91 LYS C 1 92 ARG N -70.00 -10.00 -21.28 -19.81 -20.39 . . 0 "[ . 1 . 2]"
72 PHI 1 91 LYS C 1 92 ARG N 1 92 ARG CA 1 92 ARG C -112.70 -52.70 -74.03 -79.32 -67.53 . . 0 "[ . 1 . 2]"
73 PSI 1 92 ARG N 1 92 ARG CA 1 92 ARG C 1 93 GLU N -58.60 1.40 -58.36 -58.66 -58.68 0.11 16 0 "[ . 1 . 2]"
74 PHI 1 92 ARG C 1 93 GLU N 1 93 GLU CA 1 93 GLU C -128.40 -68.40 -106.28 -104.39 -104.73 . . 0 "[ . 1 . 2]"
75 PSI 1 93 GLU N 1 93 GLU CA 1 93 GLU C 1 94 SER N 89.50 149.50 149.55 149.57 149.55 0.12 8 0 "[ . 1 . 2]"
76 PHI 1 97 ASN C 1 98 MET N 1 98 MET CA 1 98 MET C -140.00 -80.00 -79.97 -80.06 -79.87 0.13 14 0 "[ . 1 . 2]"
77 PSI 1 98 MET N 1 98 MET CA 1 98 MET C 1 99 VAL N 99.50 159.50 159.57 159.50 159.63 0.13 10 0 "[ . 1 . 2]"
78 PHI 1 98 MET C 1 99 VAL N 1 99 VAL CA 1 99 VAL C -139.70 -79.70 -136.31 -135.72 -135.94 . . 0 "[ . 1 . 2]"
79 PSI 1 99 VAL N 1 99 VAL CA 1 99 VAL C 1 100 VAL N 97.10 157.10 97.05 96.99 97.12 0.11 8 0 "[ . 1 . 2]"
80 PHI 1 99 VAL C 1 100 VAL N 1 100 VAL CA 1 100 VAL C -149.50 -89.50 -101.47 -101.80 -102.00 . . 0 "[ . 1 . 2]"
81 PSI 1 100 VAL N 1 100 VAL CA 1 100 VAL C 1 101 ARG N 113.10 173.10 152.34 152.23 152.20 . . 0 "[ . 1 . 2]"
82 PHI 1 100 VAL C 1 101 ARG N 1 101 ARG CA 1 101 ARG C -154.60 -94.50 -94.71 -95.14 -94.40 0.10 5 0 "[ . 1 . 2]"
83 PSI 1 101 ARG N 1 101 ARG CA 1 101 ARG C 1 102 ARG N 116.90 176.90 117.01 116.81 117.75 0.09 17 0 "[ . 1 . 2]"
84 PHI 1 101 ARG C 1 102 ARG N 1 102 ARG CA 1 102 ARG C -156.90 -96.90 -120.86 -131.29 -108.76 . . 0 "[ . 1 . 2]"
85 PSI 1 102 ARG N 1 102 ARG CA 1 102 ARG C 1 103 GLY N 97.70 157.70 116.01 97.67 133.18 0.03 5 0 "[ . 1 . 2]"
86 PHI 1 106 ASP C 1 107 ILE N 1 107 ILE CA 1 107 ILE C -145.80 -85.80 -124.03 -112.15 -120.53 . . 0 "[ . 1 . 2]"
87 PSI 1 107 ILE N 1 107 ILE CA 1 107 ILE C 1 108 MET N 107.20 167.20 133.99 137.93 135.59 . . 0 "[ . 1 . 2]"
88 PHI 1 107 ILE C 1 108 MET N 1 108 MET CA 1 108 MET C -129.60 -69.60 -81.81 -91.65 -69.57 0.03 5 0 "[ . 1 . 2]"
89 PSI 1 108 MET N 1 108 MET CA 1 108 MET C 1 109 ILE N 99.10 159.10 139.24 141.01 140.54 . . 0 "[ . 1 . 2]"
90 PHI 1 108 MET C 1 109 ILE N 1 109 ILE CA 1 109 ILE C -149.70 -89.70 -124.33 -134.15 -118.84 . . 0 "[ . 1 . 2]"
91 PSI 1 109 ILE N 1 109 ILE CA 1 109 ILE C 1 110 THR N 98.40 158.40 98.40 98.41 98.39 0.12 17 0 "[ . 1 . 2]"
92 PHI 1 109 ILE C 1 110 THR N 1 110 THR CA 1 110 THR C -138.00 -78.00 -84.26 -83.89 -83.97 . . 0 "[ . 1 . 2]"
93 PSI 1 110 THR N 1 110 THR CA 1 110 THR C 1 111 VAL N 98.70 158.70 117.29 116.33 115.67 . . 0 "[ . 1 . 2]"
94 PHI 1 110 THR C 1 111 VAL N 1 111 VAL CA 1 111 VAL C -159.50 -99.50 -124.46 -128.63 -120.03 . . 0 "[ . 1 . 2]"
95 PSI 1 111 VAL N 1 111 VAL CA 1 111 VAL C 1 112 ILE N 113.20 173.20 142.46 139.32 143.39 . . 0 "[ . 1 . 2]"
96 PHI 1 111 VAL C 1 112 ILE N 1 112 ILE CA 1 112 ILE C -128.50 -68.50 -113.91 -113.42 -113.98 . . 0 "[ . 1 . 2]"
97 PSI 1 112 ILE N 1 112 ILE CA 1 112 ILE C 1 113 PRO N 88.00 148.00 88.05 87.90 87.87 0.24 20 0 "[ . 1 . 2]"
98 PHI 1 113 PRO C 1 114 GLU N 1 114 GLU CA 1 114 GLU C -150.40 -90.40 -94.75 -109.58 -90.30 0.10 7 0 "[ . 1 . 2]"
99 PSI 1 114 GLU N 1 114 GLU CA 1 114 GLU C 1 115 GLU N 116.90 176.90 140.87 139.04 143.19 . . 0 "[ . 1 . 2]"
100 PHI 1 114 GLU C 1 115 GLU N 1 115 GLU CA 1 115 GLU C -131.80 -71.80 -79.32 -79.70 -79.76 . . 0 "[ . 1 . 2]"
101 PSI 1 115 GLU N 1 115 GLU CA 1 115 GLU C 1 116 ILE N 109.40 169.40 110.80 109.33 117.63 0.07 12 0 "[ . 1 . 2]"
stop_
save_
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