Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
443883 | 2kfu RC | 16248 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2kfu
save_distance_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 96
_TA_constraint_stats_list.Viol_count 502
_TA_constraint_stats_list.Viol_total 15080.46
_TA_constraint_stats_list.Viol_max 6.70
_TA_constraint_stats_list.Viol_rms 0.96
_TA_constraint_stats_list.Viol_average_all_restraints 0.44
_TA_constraint_stats_list.Viol_average_violations_only 1.58
_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 29 PHE C 1 30 LEU N 1 30 LEU CA 1 30 LEU C -141.00 -31.00 -99.15 -141.40 -63.38 0.40 7 0 "[ . 1 . ]"
2 . 1 54 GLY C 1 55 SER N 1 55 SER CA 1 55 SER C 174.00 -86.00 -141.61 -164.81 -97.22 . . 0 "[ . 1 . ]"
3 . 1 55 SER C 1 56 ALA N 1 56 ALA CA 1 56 ALA C -159.00 -127.00 -128.20 -136.19 -144.94 3.23 5 0 "[ . 1 . ]"
4 . 1 56 ALA C 1 57 LEU N 1 57 LEU CA 1 57 LEU C -160.00 -108.00 -158.04 -162.19 -148.38 2.19 15 0 "[ . 1 . ]"
5 . 1 57 LEU C 1 58 LEU N 1 58 LEU CA 1 58 LEU C -158.00 -88.00 -87.56 -95.37 -85.29 2.71 7 0 "[ . 1 . ]"
6 . 1 58 LEU C 1 59 VAL N 1 59 VAL CA 1 59 VAL C -144.00 -90.00 -114.15 -120.83 -123.19 . . 0 "[ . 1 . ]"
7 . 1 59 VAL C 1 60 VAL N 1 60 VAL CA 1 60 VAL C -100.00 -50.00 -71.94 -78.14 -65.57 . . 0 "[ . 1 . ]"
8 . 1 64 PRO C 1 65 ASN N 1 65 ASN CA 1 65 ASN C -127.00 -33.00 -73.39 -83.16 -62.94 . . 0 "[ . 1 . ]"
9 . 1 66 ALA C 1 67 GLY N 1 67 GLY CA 1 67 GLY C 82.00 114.00 81.53 80.08 83.72 1.92 10 0 "[ . 1 . ]"
10 . 1 68 SER C 1 69 ARG N 1 69 ARG CA 1 69 ARG C -170.00 -86.00 -170.27 -169.14 -170.23 3.26 14 0 "[ . 1 . ]"
11 . 1 69 ARG C 1 70 PHE N 1 70 PHE CA 1 70 PHE C -147.00 -99.00 -95.69 -96.48 -97.26 5.46 5 2 "[ + 1 . -]"
12 . 1 70 PHE C 1 71 LEU N 1 71 LEU CA 1 71 LEU C -136.00 -66.00 -82.66 -83.17 -83.21 . . 0 "[ . 1 . ]"
13 . 1 73 ASP C 1 74 GLN N 1 74 GLN CA 1 74 GLN C 178.00 -44.00 -99.43 -121.42 -84.61 . . 0 "[ . 1 . ]"
14 . 1 76 ILE C 1 77 THR N 1 77 THR CA 1 77 THR C -131.00 -83.00 -116.70 -104.83 -109.91 . . 0 "[ . 1 . ]"
15 . 1 77 THR C 1 78 SER N 1 78 SER CA 1 78 SER C -135.00 -65.00 -81.34 -117.27 -64.86 0.14 8 0 "[ . 1 . ]"
16 . 1 78 SER C 1 79 ALA N 1 79 ALA CA 1 79 ALA C -165.00 -97.00 -120.85 -115.83 -116.15 . . 0 "[ . 1 . ]"
17 . 1 80 GLY C 1 81 ARG N 1 81 ARG CA 1 81 ARG C -174.00 -54.00 -84.56 -84.88 -86.26 . . 0 "[ . 1 . ]"
18 . 1 81 ARG C 1 82 HIS N 1 82 HIS CA 1 82 HIS C -137.00 -47.00 -137.19 -139.65 -129.75 2.65 5 0 "[ . 1 . ]"
19 . 1 87 ILE C 1 88 PHE N 1 88 PHE CA 1 88 PHE C -116.00 -78.00 -107.58 -117.71 -95.41 1.71 11 0 "[ . 1 . ]"
20 . 1 88 PHE C 1 89 LEU N 1 89 LEU CA 1 89 LEU C -124.00 -76.00 -115.57 -122.37 -102.40 . . 0 "[ . 1 . ]"
21 . 1 93 THR C 1 94 VAL N 1 94 VAL CA 1 94 VAL C -142.00 -58.00 -125.45 -143.16 -98.36 1.16 17 0 "[ . 1 . ]"
22 . 1 98 HIS C 1 99 ALA N 1 99 ALA CA 1 99 ALA C -175.00 -95.00 -151.80 -169.98 -140.26 . . 0 "[ . 1 . ]"
23 . 1 99 ALA C 1 100 GLU N 1 100 GLU CA 1 100 GLU C -160.00 -104.00 -126.42 -142.44 -102.98 1.02 11 0 "[ . 1 . ]"
24 . 1 103 LEU C 1 104 GLU N 1 104 GLU CA 1 104 GLU C -164.00 -72.00 -129.27 -150.55 -112.37 . . 0 "[ . 1 . ]"
25 . 1 104 GLU C 1 105 ASN N 1 105 ASN CA 1 105 ASN C 42.00 62.00 56.31 64.82 63.02 2.93 11 0 "[ . 1 . ]"
26 . 1 105 ASN C 1 106 ASN N 1 106 ASN CA 1 106 ASN C 53.00 75.00 68.92 51.40 76.55 1.60 2 0 "[ . 1 . ]"
27 . 1 106 ASN C 1 107 GLU N 1 107 GLU CA 1 107 GLU C -138.00 -76.00 -113.27 -137.81 -96.63 . . 0 "[ . 1 . ]"
28 . 1 107 GLU C 1 108 PHE N 1 108 PHE CA 1 108 PHE C -158.00 -86.00 -90.22 -99.34 -84.58 1.42 13 0 "[ . 1 . ]"
29 . 1 108 PHE C 1 109 ASN N 1 109 ASN CA 1 109 ASN C -162.00 -84.00 -134.56 -147.36 -122.64 . . 0 "[ . 1 . ]"
30 . 1 109 ASN C 1 110 VAL N 1 110 VAL CA 1 110 VAL C -156.00 -108.00 -107.19 -115.65 -102.13 5.87 1 2 "[+- . 1 . ]"
31 . 1 110 VAL C 1 111 VAL N 1 111 VAL CA 1 111 VAL C -129.00 -103.00 -102.51 -126.28 -99.03 3.97 8 0 "[ . 1 . ]"
32 . 1 111 VAL C 1 112 ASP N 1 112 ASP CA 1 112 ASP C -107.00 -59.00 -70.83 -70.93 -73.26 . . 0 "[ . 1 . ]"
33 . 1 114 GLY C 1 115 SER N 1 115 SER CA 1 115 SER C -119.00 -41.00 -97.44 -118.57 -67.11 . . 0 "[ . 1 . ]"
34 . 1 115 SER C 1 116 LEU N 1 116 LEU CA 1 116 LEU C -71.00 -41.00 -57.67 -56.44 -58.13 . . 0 "[ . 1 . ]"
35 . 1 116 LEU C 1 117 ASN N 1 117 ASN CA 1 117 ASN C -132.00 -56.00 -69.50 -63.44 -65.67 . . 0 "[ . 1 . ]"
36 . 1 118 GLY C 1 119 THR N 1 119 THR CA 1 119 THR C -109.00 -49.00 -112.07 -113.82 -109.47 4.82 9 0 "[ . 1 . ]"
37 . 1 119 THR C 1 120 TYR N 1 120 TYR CA 1 120 TYR C -141.00 -87.00 -138.57 -141.80 -127.72 0.80 10 0 "[ . 1 . ]"
38 . 1 120 TYR C 1 121 VAL N 1 121 VAL CA 1 121 VAL C -150.00 -82.00 -112.56 -142.01 -146.19 . . 0 "[ . 1 . ]"
39 . 1 124 GLU C 1 125 PRO N 1 125 PRO CA 1 125 PRO C -82.00 -46.00 -68.35 -67.89 -70.83 . . 0 "[ . 1 . ]"
40 . 1 125 PRO C 1 126 VAL N 1 126 VAL CA 1 126 VAL C -151.00 -61.00 -118.22 -123.65 -135.26 . . 0 "[ . 1 . ]"
41 . 1 127 ASP C 1 128 SER N 1 128 SER CA 1 128 SER C -165.00 -79.00 -158.23 -165.16 -143.84 0.16 13 0 "[ . 1 . ]"
42 . 1 131 LEU C 1 132 ALA N 1 132 ALA CA 1 132 ALA C -176.00 -74.00 -145.23 -120.05 -124.70 . . 0 "[ . 1 . ]"
43 . 1 133 ASN C 1 134 GLY N 1 134 GLY CA 1 134 GLY C 83.00 109.00 103.88 109.78 109.52 1.44 16 0 "[ . 1 . ]"
44 . 1 135 ASP C 1 136 GLU N 1 136 GLU CA 1 136 GLU C -153.00 -95.00 -116.10 -118.08 -122.52 1.17 9 0 "[ . 1 . ]"
45 . 1 136 GLU C 1 137 VAL N 1 137 VAL CA 1 137 VAL C -147.00 -101.00 -127.31 -136.22 -115.68 . . 0 "[ . 1 . ]"
46 . 1 137 VAL C 1 138 GLN N 1 138 GLN CA 1 138 GLN C -129.00 -95.00 -102.45 -116.77 -93.60 1.40 16 0 "[ . 1 . ]"
47 . 1 138 GLN C 1 139 ILE N 1 139 ILE CA 1 139 ILE C -141.00 -93.00 -127.20 -138.40 -111.95 . . 0 "[ . 1 . ]"
48 . 1 144 LEU C 1 145 VAL N 1 145 VAL CA 1 145 VAL C -140.00 -106.00 -139.38 -143.36 -103.40 3.36 11 0 "[ . 1 . ]"
49 . 1 30 LEU N 1 30 LEU CA 1 30 LEU C 1 31 SER N -67.00 41.00 -36.55 17.32 -0.24 4.36 7 0 "[ . 1 . ]"
50 . 1 55 SER N 1 55 SER CA 1 55 SER C 1 56 ALA N 125.00 -179.00 140.95 150.09 147.89 1.27 10 0 "[ . 1 . ]"
51 . 1 56 ALA N 1 56 ALA CA 1 56 ALA C 1 57 LEU N 120.00 168.00 169.18 167.32 159.40 4.80 5 0 "[ . 1 . ]"
52 . 1 57 LEU N 1 57 LEU CA 1 57 LEU C 1 58 LEU N 109.00 171.00 139.98 129.78 147.77 . . 0 "[ . 1 . ]"
53 . 1 58 LEU N 1 58 LEU CA 1 58 LEU C 1 59 VAL N 113.00 157.00 121.94 110.88 146.64 2.12 7 0 "[ . 1 . ]"
54 . 1 59 VAL N 1 59 VAL CA 1 59 VAL C 1 60 VAL N 112.00 162.00 128.39 131.67 130.02 . . 0 "[ . 1 . ]"
55 . 1 60 VAL N 1 60 VAL CA 1 60 VAL C 1 61 LYS N 110.00 144.00 111.00 114.69 113.43 5.07 16 1 "[ . 1 .+ ]"
56 . 1 65 ASN N 1 65 ASN CA 1 65 ASN C 1 66 ALA N -58.00 40.00 -50.98 -54.14 -47.30 . . 0 "[ . 1 . ]"
57 . 1 67 GLY N 1 67 GLY CA 1 67 GLY C 1 68 SER N -36.00 0.00 2.22 0.07 4.45 4.45 9 0 "[ . 1 . ]"
58 . 1 69 ARG N 1 69 ARG CA 1 69 ARG C 1 70 PHE N 120.00 176.00 153.32 152.51 151.96 . . 0 "[ . 1 . ]"
59 . 1 70 PHE N 1 70 PHE CA 1 70 PHE C 1 71 LEU N 95.00 147.00 123.75 122.88 121.90 . . 0 "[ . 1 . ]"
60 . 1 71 LEU N 1 71 LEU CA 1 71 LEU C 1 72 LEU N 92.00 158.00 95.63 90.13 107.13 1.87 15 0 "[ . 1 . ]"
61 . 1 74 GLN N 1 74 GLN CA 1 74 GLN C 1 75 ALA N 129.00 -169.00 -175.69 174.75 166.58 6.70 12 1 "[ . 1 + . ]"
62 . 1 77 THR N 1 77 THR CA 1 77 THR C 1 78 SER N 111.00 171.00 136.89 171.71 152.03 0.71 2 0 "[ . 1 . ]"
63 . 1 78 SER N 1 78 SER CA 1 78 SER C 1 79 ALA N 127.00 155.00 126.11 123.46 132.71 3.54 17 0 "[ . 1 . ]"
64 . 1 79 ALA N 1 79 ALA CA 1 79 ALA C 1 80 GLY N 108.00 -174.00 116.73 121.34 121.31 1.66 3 0 "[ . 1 . ]"
65 . 1 81 ARG N 1 81 ARG CA 1 81 ARG C 1 82 HIS N 105.00 165.00 104.61 103.10 102.93 3.31 5 0 "[ . 1 . ]"
66 . 1 82 HIS N 1 82 HIS CA 1 82 HIS C 1 83 PRO N 96.00 160.00 123.71 128.84 126.61 . . 0 "[ . 1 . ]"
67 . 1 88 PHE N 1 88 PHE CA 1 88 PHE C 1 89 LEU N 106.00 134.00 129.60 127.20 123.89 1.07 7 0 "[ . 1 . ]"
68 . 1 89 LEU N 1 89 LEU CA 1 89 LEU C 1 90 ASP N 73.00 161.00 79.18 72.27 87.57 0.73 3 0 "[ . 1 . ]"
69 . 1 94 VAL N 1 94 VAL CA 1 94 VAL C 1 95 SER N 69.00 177.00 148.27 152.16 151.65 . . 0 "[ . 1 . ]"
70 . 1 99 ALA N 1 99 ALA CA 1 99 ALA C 1 100 GLU N 123.00 179.00 164.63 170.55 165.54 1.50 13 0 "[ . 1 . ]"
71 . 1 100 GLU N 1 100 GLU CA 1 100 GLU C 1 101 PHE N 114.00 178.00 126.02 123.27 122.53 . . 0 "[ . 1 . ]"
72 . 1 104 GLU N 1 104 GLU CA 1 104 GLU C 1 105 ASN N 111.00 143.00 135.86 123.98 141.41 . . 0 "[ . 1 . ]"
73 . 1 105 ASN N 1 105 ASN CA 1 105 ASN C 1 106 ASN N 33.00 53.00 35.74 41.69 39.70 2.02 10 0 "[ . 1 . ]"
74 . 1 106 ASN N 1 106 ASN CA 1 106 ASN C 1 107 GLU N 3.00 33.00 10.28 21.99 15.63 4.29 15 0 "[ . 1 . ]"
75 . 1 107 GLU N 1 107 GLU CA 1 107 GLU C 1 108 PHE N 119.00 167.00 143.30 134.27 133.51 . . 0 "[ . 1 . ]"
76 . 1 108 PHE N 1 108 PHE CA 1 108 PHE C 1 109 ASN N 117.00 155.00 129.34 143.25 140.20 . . 0 "[ . 1 . ]"
77 . 1 109 ASN N 1 109 ASN CA 1 109 ASN C 1 110 VAL N 115.00 -175.00 160.90 154.60 171.21 . . 0 "[ . 1 . ]"
78 . 1 110 VAL N 1 110 VAL CA 1 110 VAL C 1 111 VAL N 119.00 163.00 124.30 116.26 156.58 2.74 2 0 "[ . 1 . ]"
79 . 1 111 VAL N 1 111 VAL CA 1 111 VAL C 1 112 ASP N 114.00 150.00 112.80 110.17 123.64 3.83 8 0 "[ . 1 . ]"
80 . 1 112 ASP N 1 112 ASP CA 1 112 ASP C 1 113 VAL N 115.00 171.00 124.70 114.06 144.03 0.94 18 0 "[ . 1 . ]"
81 . 1 115 SER N 1 115 SER CA 1 115 SER C 1 116 LEU N 106.00 172.00 138.81 120.46 169.91 . . 0 "[ . 1 . ]"
82 . 1 116 LEU N 1 116 LEU CA 1 116 LEU C 1 117 ASN N -54.00 -10.00 -55.05 -58.15 -45.45 4.15 5 0 "[ . 1 . ]"
83 . 1 117 ASN N 1 117 ASN CA 1 117 ASN C 1 118 GLY N -35.00 31.00 -36.75 -38.77 -34.76 3.77 16 0 "[ . 1 . ]"
84 . 1 119 THR N 1 119 THR CA 1 119 THR C 1 120 TYR N 109.00 159.00 129.48 132.50 131.21 . . 0 "[ . 1 . ]"
85 . 1 120 TYR N 1 120 TYR CA 1 120 TYR C 1 121 VAL N 106.00 166.00 116.67 103.05 157.15 2.95 17 0 "[ . 1 . ]"
86 . 1 121 VAL N 1 121 VAL CA 1 121 VAL C 1 122 ASN N 108.00 140.00 116.37 113.62 110.30 2.01 18 0 "[ . 1 . ]"
87 . 1 125 PRO N 1 125 PRO CA 1 125 PRO C 1 126 VAL N 124.00 164.00 124.48 121.99 138.35 2.01 15 0 "[ . 1 . ]"
88 . 1 126 VAL N 1 126 VAL CA 1 126 VAL C 1 127 ASP N 151.00 179.00 173.55 155.09 -179.50 1.50 17 0 "[ . 1 . ]"
89 . 1 128 SER N 1 128 SER CA 1 128 SER C 1 129 ALA N 92.00 -158.00 94.04 102.45 94.32 0.97 4 0 "[ . 1 . ]"
90 . 1 132 ALA N 1 132 ALA CA 1 132 ALA C 1 133 ASN N 122.00 -178.00 164.52 -175.21 -175.73 3.25 13 0 "[ . 1 . ]"
91 . 1 134 GLY N 1 134 GLY CA 1 134 GLY C 1 135 ASP N -28.00 4.00 -2.73 -8.09 -13.10 1.75 17 0 "[ . 1 . ]"
92 . 1 136 GLU N 1 136 GLU CA 1 136 GLU C 1 137 VAL N 115.00 161.00 145.72 155.87 152.30 1.04 5 0 "[ . 1 . ]"
93 . 1 137 VAL N 1 137 VAL CA 1 137 VAL C 1 138 GLN N 99.00 141.00 137.81 126.57 144.01 3.01 1 0 "[ . 1 . ]"
94 . 1 138 GLN N 1 138 GLN CA 1 138 GLN C 1 139 ILE N 101.00 145.00 122.17 124.52 123.44 . . 0 "[ . 1 . ]"
95 . 1 139 ILE N 1 139 ILE CA 1 139 ILE C 1 140 GLY N 90.00 140.00 133.51 129.47 125.40 0.87 4 0 "[ . 1 . ]"
96 . 1 145 VAL N 1 145 VAL CA 1 145 VAL C 1 146 PHE N 111.00 143.00 141.92 143.09 142.02 2.59 17 0 "[ . 1 . ]"
stop_
save_