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 |
|
|
424410 |
2fvt   |
6964 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2fvt
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 103
_TA_constraint_stats_list.Viol_count 62
_TA_constraint_stats_list.Viol_total 170.16
_TA_constraint_stats_list.Viol_max 0.43
_TA_constraint_stats_list.Viol_rms 0.03
_TA_constraint_stats_list.Viol_average_all_restraints 0.00
_TA_constraint_stats_list.Viol_average_violations_only 0.14
_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 12 ARG C 1 13 THR N 1 13 THR CA 1 13 THR C -150.21 -90.21 -105.63 -144.50 -90.00 0.21 15 0 "[ . 1 . 2]"
2 . 1 13 THR N 1 13 THR CA 1 13 THR C 1 14 ALA N 103.49 -176.51 119.14 103.29 147.02 0.20 11 0 "[ . 1 . 2]"
3 . 1 14 ALA C 1 15 ALA N 1 15 ALA CA 1 15 ALA C -151.36 -91.36 -109.70 -96.42 -103.43 0.18 7 0 "[ . 1 . 2]"
4 . 1 15 ALA N 1 15 ALA CA 1 15 ALA C 1 16 ILE N 102.47 -177.53 110.10 102.11 155.01 0.36 8 0 "[ . 1 . 2]"
5 . 1 18 ALA C 1 19 TYR N 1 19 TYR CA 1 19 TYR C -149.09 -89.09 -130.98 -149.18 -104.68 0.09 19 0 "[ . 1 . 2]"
6 . 1 19 TYR N 1 19 TYR CA 1 19 TYR C 1 20 GLY N 103.12 -176.88 136.27 149.64 139.97 0.12 10 0 "[ . 1 . 2]"
7 . 1 24 PHE C 1 25 TYR N 1 25 TYR CA 1 25 TYR C -142.00 -82.00 -117.57 -142.17 -92.72 0.17 20 0 "[ . 1 . 2]"
8 . 1 25 TYR N 1 25 TYR CA 1 25 TYR C 1 26 PHE N 93.63 173.63 109.92 105.74 103.60 0.22 1 0 "[ . 1 . 2]"
9 . 1 25 TYR C 1 26 PHE N 1 26 PHE CA 1 26 PHE C -142.50 -82.50 -132.90 -140.86 -142.15 0.19 1 0 "[ . 1 . 2]"
10 . 1 26 PHE N 1 26 PHE CA 1 26 PHE C 1 27 ALA N 97.14 177.14 162.47 137.28 135.41 0.28 10 0 "[ . 1 . 2]"
11 . 1 28 GLY C 1 29 MET N 1 29 MET CA 1 29 MET C -147.71 -87.71 -129.52 -126.08 -135.53 0.43 4 0 "[ . 1 . 2]"
12 . 1 29 MET N 1 29 MET CA 1 29 MET C 1 30 SER N 112.59 -167.41 154.19 126.91 176.08 . . 0 "[ . 1 . 2]"
13 . 1 34 SER C 1 35 LEU N 1 35 LEU CA 1 35 LEU C -174.12 -114.12 -128.88 -139.76 -114.13 . . 0 "[ . 1 . 2]"
14 . 1 35 LEU N 1 35 LEU CA 1 35 LEU C 1 36 LEU N 109.97 -170.03 142.56 145.71 142.09 . . 0 "[ . 1 . 2]"
15 . 1 35 LEU C 1 36 LEU N 1 36 LEU CA 1 36 LEU C -160.06 -100.06 -108.47 -128.39 -99.83 0.23 7 0 "[ . 1 . 2]"
16 . 1 36 LEU N 1 36 LEU CA 1 36 LEU C 1 37 PHE N 96.30 176.30 101.01 96.15 111.76 0.15 18 0 "[ . 1 . 2]"
17 . 1 41 ALA C 1 42 VAL N 1 42 VAL CA 1 42 VAL C -149.91 -89.91 -99.51 -129.34 -89.93 . . 0 "[ . 1 . 2]"
18 . 1 42 VAL N 1 42 VAL CA 1 42 VAL C 1 43 TRP N 87.13 167.13 121.83 113.64 101.71 . . 0 "[ . 1 . 2]"
19 . 1 42 VAL C 1 43 TRP N 1 43 TRP CA 1 43 TRP C -159.42 -99.42 -115.44 -131.81 -99.33 0.09 7 0 "[ . 1 . 2]"
20 . 1 43 TRP N 1 43 TRP CA 1 43 TRP C 1 44 GLY N 113.65 -166.35 163.50 171.54 165.17 . . 0 "[ . 1 . 2]"
21 . 1 59 GLN N 1 59 GLN CA 1 59 GLN C 1 60 ARG N -80.99 -0.99 -40.83 -49.74 -60.58 . . 0 "[ . 1 . 2]"
22 . 1 59 GLN C 1 60 ARG N 1 60 ARG CA 1 60 ARG C -91.90 -31.90 -68.25 -75.47 -60.57 . . 0 "[ . 1 . 2]"
23 . 1 60 ARG N 1 60 ARG CA 1 60 ARG C 1 61 VAL N -82.51 -2.51 -25.54 -14.61 -19.56 . . 0 "[ . 1 . 2]"
24 . 1 60 ARG C 1 61 VAL N 1 61 VAL CA 1 61 VAL C -95.85 -35.85 -76.73 -94.97 -66.73 . . 0 "[ . 1 . 2]"
25 . 1 61 VAL N 1 61 VAL CA 1 61 VAL C 1 62 PHE N -86.26 -6.26 -44.08 -49.69 -52.58 . . 0 "[ . 1 . 2]"
26 . 1 61 VAL C 1 62 PHE N 1 62 PHE CA 1 62 PHE C -88.78 -28.78 -64.48 -75.16 -55.82 . . 0 "[ . 1 . 2]"
27 . 1 62 PHE N 1 62 PHE CA 1 62 PHE C 1 63 ASP N -84.02 -4.02 -32.42 -33.94 -34.41 . . 0 "[ . 1 . 2]"
28 . 1 63 ASP C 1 64 ASN N 1 64 ASN CA 1 64 ASN C -128.76 -68.76 -101.65 -103.73 -107.70 . . 0 "[ . 1 . 2]"
29 . 1 64 ASN N 1 64 ASN CA 1 64 ASN C 1 65 ALA N -39.78 40.22 23.48 22.91 20.90 0.37 9 0 "[ . 1 . 2]"
30 . 1 69 ASP C 1 70 THR N 1 70 THR CA 1 70 THR C -164.40 -104.40 -113.54 -106.47 -108.78 0.20 14 0 "[ . 1 . 2]"
31 . 1 70 THR N 1 70 THR CA 1 70 THR C 1 71 LEU N 101.76 -178.24 128.09 116.17 139.77 . . 0 "[ . 1 . 2]"
32 . 1 70 THR C 1 71 LEU N 1 71 LEU CA 1 71 LEU C -151.90 -91.90 -115.98 -117.36 -118.66 . . 0 "[ . 1 . 2]"
33 . 1 71 LEU N 1 71 LEU CA 1 71 LEU C 1 72 ILE N 89.06 169.06 110.34 111.84 111.34 . . 0 "[ . 1 . 2]"
34 . 1 71 LEU C 1 72 ILE N 1 72 ILE CA 1 72 ILE C -143.38 -83.38 -97.86 -115.76 -91.64 . . 0 "[ . 1 . 2]"
35 . 1 72 ILE N 1 72 ILE CA 1 72 ILE C 1 73 VAL N 84.32 164.32 120.02 119.41 117.96 . . 0 "[ . 1 . 2]"
36 . 1 72 ILE C 1 73 VAL N 1 73 VAL CA 1 73 VAL C -145.72 -85.72 -107.75 -101.42 -101.81 . . 0 "[ . 1 . 2]"
37 . 1 73 VAL N 1 73 VAL CA 1 73 VAL C 1 74 GLY N 84.81 164.81 119.33 119.82 117.78 . . 0 "[ . 1 . 2]"
38 . 1 78 ASP C 1 79 VAL N 1 79 VAL CA 1 79 VAL C -109.38 -49.38 -90.82 -87.56 -90.31 . . 0 "[ . 1 . 2]"
39 . 1 79 VAL N 1 79 VAL CA 1 79 VAL C 1 80 TRP N 89.24 169.24 106.30 93.41 124.98 . . 0 "[ . 1 . 2]"
40 . 1 79 VAL C 1 80 TRP N 1 80 TRP CA 1 80 TRP C -134.06 -74.06 -89.76 -94.77 -97.90 . . 0 "[ . 1 . 2]"
41 . 1 80 TRP N 1 80 TRP CA 1 80 TRP C 1 81 ILE N 85.61 165.61 121.94 116.07 113.82 . . 0 "[ . 1 . 2]"
42 . 1 80 TRP C 1 81 ILE N 1 81 ILE CA 1 81 ILE C -147.22 -87.22 -89.74 -103.79 -86.98 0.24 1 0 "[ . 1 . 2]"
43 . 1 81 ILE N 1 81 ILE CA 1 81 ILE C 1 82 ALA N 91.38 171.38 118.52 100.58 134.64 . . 0 "[ . 1 . 2]"
44 . 1 84 ARG C 1 85 GLN N 1 85 GLN CA 1 85 GLN C -93.60 -33.60 -60.65 -61.05 -61.57 . . 0 "[ . 1 . 2]"
45 . 1 85 GLN N 1 85 GLN CA 1 85 GLN C 1 86 LEU N -75.78 4.22 -43.91 -58.68 -21.40 . . 0 "[ . 1 . 2]"
46 . 1 85 GLN C 1 86 LEU N 1 86 LEU CA 1 86 LEU C -93.16 -33.16 -70.01 -77.03 -61.57 . . 0 "[ . 1 . 2]"
47 . 1 86 LEU N 1 86 LEU CA 1 86 LEU C 1 87 ARG N -85.31 -5.31 -41.49 -41.03 -42.25 . . 0 "[ . 1 . 2]"
48 . 1 86 LEU C 1 87 ARG N 1 87 ARG CA 1 87 ARG C -93.95 -33.95 -63.42 -70.72 -57.33 . . 0 "[ . 1 . 2]"
49 . 1 87 ARG N 1 87 ARG CA 1 87 ARG C 1 88 GLU N -78.65 1.35 -43.64 -51.10 -35.11 . . 0 "[ . 1 . 2]"
50 . 1 87 ARG C 1 88 GLU N 1 88 GLU CA 1 88 GLU C -94.21 -34.21 -67.70 -63.60 -65.05 . . 0 "[ . 1 . 2]"
51 . 1 88 GLU N 1 88 GLU CA 1 88 GLU C 1 89 ALA N -79.83 0.17 -33.80 -33.01 -35.06 . . 0 "[ . 1 . 2]"
52 . 1 88 GLU C 1 89 ALA N 1 89 ALA CA 1 89 ALA C -96.54 -36.54 -63.19 -68.61 -56.53 . . 0 "[ . 1 . 2]"
53 . 1 89 ALA N 1 89 ALA CA 1 89 ALA C 1 90 LEU N -83.33 -3.33 -46.02 -52.44 -36.04 . . 0 "[ . 1 . 2]"
54 . 1 89 ALA C 1 90 LEU N 1 90 LEU CA 1 90 LEU C -96.42 -36.42 -66.59 -73.18 -59.85 . . 0 "[ . 1 . 2]"
55 . 1 90 LEU N 1 90 LEU CA 1 90 LEU C 1 91 ARG N -84.08 -4.08 -41.12 -54.90 -24.30 . . 0 "[ . 1 . 2]"
56 . 1 90 LEU C 1 91 ARG N 1 91 ARG CA 1 91 ARG C -94.63 -34.63 -66.36 -74.64 -59.69 . . 0 "[ . 1 . 2]"
57 . 1 91 ARG N 1 91 ARG CA 1 91 ARG C 1 92 GLY N -76.86 3.14 -26.96 -21.40 -26.30 . . 0 "[ . 1 . 2]"
58 . 1 96 VAL C 1 97 LEU N 1 97 LEU CA 1 97 LEU C -137.67 -77.67 -87.11 -80.28 -83.07 . . 0 "[ . 1 . 2]"
59 . 1 97 LEU N 1 97 LEU CA 1 97 LEU C 1 98 ASP N 81.26 161.26 123.88 107.21 138.26 . . 0 "[ . 1 . 2]"
60 . 1 97 LEU C 1 98 ASP N 1 98 ASP CA 1 98 ASP C -142.55 -82.55 -129.02 -130.67 -133.80 0.10 13 0 "[ . 1 . 2]"
61 . 1 98 ASP N 1 98 ASP CA 1 98 ASP C 1 99 THR N 84.17 164.17 122.85 101.45 142.84 . . 0 "[ . 1 . 2]"
62 . 1 98 ASP C 1 99 THR N 1 99 THR CA 1 99 THR C -157.34 -97.34 -105.97 -102.51 -103.87 0.11 17 0 "[ . 1 . 2]"
63 . 1 99 THR N 1 99 THR CA 1 99 THR C 1 100 MET N 108.02 -171.98 128.82 133.65 130.57 . . 0 "[ . 1 . 2]"
64 . 1 99 THR C 1 100 MET N 1 100 MET CA 1 100 MET C -168.26 -108.26 -149.75 -166.63 -132.56 . . 0 "[ . 1 . 2]"
65 . 1 100 MET N 1 100 MET CA 1 100 MET C 1 101 GLN N 111.27 -168.73 176.74 156.59 -171.58 . . 0 "[ . 1 . 2]"
66 . 1 101 GLN C 1 102 THR N 1 102 THR CA 1 102 THR C -91.50 -31.50 -55.15 -49.80 -50.74 . . 0 "[ . 1 . 2]"
67 . 1 102 THR N 1 102 THR CA 1 102 THR C 1 103 GLY N -84.60 -4.60 -44.85 -64.47 -29.80 . . 0 "[ . 1 . 2]"
68 . 1 102 THR C 1 103 GLY N 1 103 GLY CA 1 103 GLY C -92.01 -32.01 -54.98 -59.93 -46.88 . . 0 "[ . 1 . 2]"
69 . 1 103 GLY N 1 103 GLY CA 1 103 GLY C 1 104 PRO N -78.05 1.95 -66.55 -69.05 -63.97 . . 0 "[ . 1 . 2]"
70 . 1 104 PRO N 1 104 PRO CA 1 104 PRO C 1 105 ALA N -71.73 8.27 -31.84 -27.79 -27.85 . . 0 "[ . 1 . 2]"
71 . 1 104 PRO C 1 105 ALA N 1 105 ALA CA 1 105 ALA C -94.27 -34.27 -63.83 -69.20 -59.36 . . 0 "[ . 1 . 2]"
72 . 1 105 ALA N 1 105 ALA CA 1 105 ALA C 1 106 ILE N -81.82 -1.82 -45.75 -51.15 -39.83 . . 0 "[ . 1 . 2]"
73 . 1 105 ALA C 1 106 ILE N 1 106 ILE CA 1 106 ILE C -94.24 -34.24 -59.93 -64.00 -56.65 . . 0 "[ . 1 . 2]"
74 . 1 106 ILE N 1 106 ILE CA 1 106 ILE C 1 107 ARG N -85.02 -5.02 -44.71 -49.77 -37.01 . . 0 "[ . 1 . 2]"
75 . 1 106 ILE C 1 107 ARG N 1 107 ARG CA 1 107 ARG C -92.04 -32.04 -60.39 -59.94 -60.81 . . 0 "[ . 1 . 2]"
76 . 1 107 ARG N 1 107 ARG CA 1 107 ARG C 1 108 THR N -78.13 1.87 -50.94 -58.44 -40.63 . . 0 "[ . 1 . 2]"
77 . 1 107 ARG C 1 108 THR N 1 108 THR CA 1 108 THR C -97.09 -37.09 -62.82 -66.59 -57.87 . . 0 "[ . 1 . 2]"
78 . 1 108 THR N 1 108 THR CA 1 108 THR C 1 109 TYR N -81.58 -1.58 -41.48 -49.44 -36.60 . . 0 "[ . 1 . 2]"
79 . 1 108 THR C 1 109 TYR N 1 109 TYR CA 1 109 TYR C -94.09 -34.09 -61.63 -66.95 -55.42 . . 0 "[ . 1 . 2]"
80 . 1 109 TYR N 1 109 TYR CA 1 109 TYR C 1 110 ASN N -86.65 -6.65 -46.19 -40.73 -42.88 . . 0 "[ . 1 . 2]"
81 . 1 109 TYR C 1 110 ASN N 1 110 ASN CA 1 110 ASN C -91.23 -31.23 -58.66 -63.95 -53.07 . . 0 "[ . 1 . 2]"
82 . 1 110 ASN N 1 110 ASN CA 1 110 ASN C 1 111 ILE N -76.84 3.16 -38.71 -50.66 -29.10 . . 0 "[ . 1 . 2]"
83 . 1 110 ASN C 1 111 ILE N 1 111 ILE CA 1 111 ILE C -97.46 -37.46 -72.31 -74.18 -75.81 . . 0 "[ . 1 . 2]"
84 . 1 111 ILE N 1 111 ILE CA 1 111 ILE C 1 112 MET N -82.73 -2.73 -46.76 -49.54 -51.29 . . 0 "[ . 1 . 2]"
85 . 1 111 ILE C 1 112 MET N 1 112 MET CA 1 112 MET C -91.26 -31.26 -67.04 -67.87 -70.82 . . 0 "[ . 1 . 2]"
86 . 1 112 MET N 1 112 MET CA 1 112 MET C 1 113 ILE N -79.10 0.90 -33.73 -51.96 -4.20 . . 0 "[ . 1 . 2]"
87 . 1 112 MET C 1 113 ILE N 1 113 ILE CA 1 113 ILE C -95.33 -35.33 -67.00 -74.61 -54.38 . . 0 "[ . 1 . 2]"
88 . 1 113 ILE N 1 113 ILE CA 1 113 ILE C 1 114 GLY N -75.95 4.05 -28.57 -28.57 -31.42 . . 0 "[ . 1 . 2]"
89 . 1 118 ARG C 1 119 VAL N 1 119 VAL CA 1 119 VAL C -158.91 -98.91 -120.15 -138.58 -102.54 . . 0 "[ . 1 . 2]"
90 . 1 119 VAL N 1 119 VAL CA 1 119 VAL C 1 120 ALA N 105.55 -174.45 137.21 143.05 140.15 . . 0 "[ . 1 . 2]"
91 . 1 119 VAL C 1 120 ALA N 1 120 ALA CA 1 120 ALA C -158.56 -98.56 -120.41 -134.74 -103.11 . . 0 "[ . 1 . 2]"
92 . 1 120 ALA N 1 120 ALA CA 1 120 ALA C 1 121 ALA N 109.26 -170.74 142.89 142.05 137.47 . . 0 "[ . 1 . 2]"
93 . 1 120 ALA C 1 121 ALA N 1 121 ALA CA 1 121 ALA C -153.56 -93.56 -119.46 -130.62 -98.51 . . 0 "[ . 1 . 2]"
94 . 1 121 ALA N 1 121 ALA CA 1 121 ALA C 1 122 ALA N 88.60 168.60 117.30 120.10 118.46 . . 0 "[ . 1 . 2]"
95 . 1 121 ALA C 1 122 ALA N 1 122 ALA CA 1 122 ALA C -145.10 -85.10 -99.61 -110.89 -89.06 . . 0 "[ . 1 . 2]"
96 . 1 122 ALA N 1 122 ALA CA 1 122 ALA C 1 123 LEU N 95.08 175.08 98.83 96.95 96.52 . . 0 "[ . 1 . 2]"
97 . 1 122 ALA C 1 123 LEU N 1 123 LEU CA 1 123 LEU C -148.78 -88.78 -105.24 -105.83 -108.28 . . 0 "[ . 1 . 2]"
98 . 1 123 LEU N 1 123 LEU CA 1 123 LEU C 1 124 ILE N 97.19 177.19 121.90 126.64 126.23 . . 0 "[ . 1 . 2]"
99 . 1 123 LEU C 1 124 ILE N 1 124 ILE CA 1 124 ILE C -120.99 -60.99 -103.81 -116.58 -90.02 . . 0 "[ . 1 . 2]"
100 . 1 124 ILE N 1 124 ILE CA 1 124 ILE C 1 125 ALA N 86.55 166.55 135.22 117.76 148.50 . . 0 "[ . 1 . 2]"
101 . 1 125 ALA C 1 126 VAL N 1 126 VAL CA 1 126 VAL C -124.57 -64.57 -75.53 -108.74 -64.14 0.43 16 0 "[ . 1 . 2]"
102 . 1 126 VAL N 1 126 VAL CA 1 126 VAL C 1 127 PRO N 91.18 171.18 126.72 110.42 144.58 . . 0 "[ . 1 . 2]"
103 . 1 119 VAL N 1 119 VAL CA 1 119 VAL CB 1 119 VAL CG1 20.00 100.00 58.48 60.46 59.07 . . 0 "[ . 1 . 2]"
stop_
save_
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