Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
531323 | 2lap RC | 17532 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2lap
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 82
_TA_constraint_stats_list.Viol_count 36
_TA_constraint_stats_list.Viol_total 572.31
_TA_constraint_stats_list.Viol_max 3.18
_TA_constraint_stats_list.Viol_rms 0.24
_TA_constraint_stats_list.Viol_average_all_restraints 0.03
_TA_constraint_stats_list.Viol_average_violations_only 1.06
_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 . 1 100 GLY C 1 101 VAL N 1 101 VAL CA 1 101 VAL C -93.01 -33.01 -58.65 -64.40 -64.43 . . 0 "[ . 1 .]"
2 . 1 101 VAL C 1 102 LYS N 1 102 LYS CA 1 102 LYS C -92.36 -32.36 -59.93 -51.70 -56.98 . . 0 "[ . 1 .]"
3 . 1 102 LYS C 1 103 GLU N 1 103 GLU CA 1 103 GLU C -95.22 -35.22 -54.95 -52.66 -54.29 . . 0 "[ . 1 .]"
4 . 1 103 GLU C 1 104 LEU N 1 104 LEU CA 1 104 LEU C -93.38 -33.38 -88.95 -95.19 -67.51 1.81 5 0 "[ . 1 .]"
5 . 1 104 LEU C 1 105 ARG N 1 105 ARG CA 1 105 ARG C -92.85 -32.85 -63.20 -68.96 -60.55 . . 0 "[ . 1 .]"
6 . 1 105 ARG C 1 106 ASP N 1 106 ASP CA 1 106 ASP C -95.67 -35.67 -63.94 -62.72 -63.25 . . 0 "[ . 1 .]"
7 . 1 106 ASP C 1 107 ALA N 1 107 ALA CA 1 107 ALA C -96.38 -36.38 -64.21 -65.71 -62.36 . . 0 "[ . 1 .]"
8 . 1 107 ALA C 1 108 PHE N 1 108 PHE CA 1 108 PHE C -91.58 -31.58 -60.78 -63.36 -54.30 . . 0 "[ . 1 .]"
9 . 1 108 PHE C 1 109 ARG N 1 109 ARG CA 1 109 ARG C -89.11 -29.11 -60.41 -67.13 -53.25 . . 0 "[ . 1 .]"
10 . 1 109 ARG C 1 110 GLU N 1 110 GLU CA 1 110 GLU C -99.68 -39.68 -53.03 -64.89 -44.61 . . 0 "[ . 1 .]"
11 . 1 117 GLY C 1 118 GLU N 1 118 GLU CA 1 118 GLU C -165.69 -105.69 -145.19 -148.88 -149.97 . . 0 "[ . 1 .]"
12 . 1 118 GLU C 1 119 ILE N 1 119 ILE CA 1 119 ILE C -132.49 -72.49 -109.97 -109.52 -110.33 . . 0 "[ . 1 .]"
13 . 1 119 ILE C 1 120 SER N 1 120 SER CA 1 120 SER C -126.02 -66.02 -95.18 -87.88 -90.72 . . 0 "[ . 1 .]"
14 . 1 120 SER C 1 121 THR N 1 121 THR CA 1 121 THR C -89.24 -29.24 -73.51 -73.03 -75.50 . . 0 "[ . 1 .]"
15 . 1 121 THR C 1 122 SER N 1 122 SER CA 1 122 SER C -91.65 -31.65 -78.36 -80.05 -80.84 . . 0 "[ . 1 .]"
16 . 1 122 SER C 1 123 GLU N 1 123 GLU CA 1 123 GLU C -95.82 -35.82 -75.24 -76.29 -77.43 . . 0 "[ . 1 .]"
17 . 1 123 GLU C 1 124 LEU N 1 124 LEU CA 1 124 LEU C -93.06 -33.06 -71.43 -93.22 -48.19 0.16 3 0 "[ . 1 .]"
18 . 1 124 LEU C 1 125 ARG N 1 125 ARG CA 1 125 ARG C -90.02 -30.02 -59.21 -58.57 -60.43 . . 0 "[ . 1 .]"
19 . 1 125 ARG C 1 126 GLU N 1 126 GLU CA 1 126 GLU C -93.25 -33.25 -65.57 -68.35 -60.84 . . 0 "[ . 1 .]"
20 . 1 126 GLU C 1 127 ALA N 1 127 ALA CA 1 127 ALA C -97.40 -37.40 -70.21 -72.62 -84.56 . . 0 "[ . 1 .]"
21 . 1 127 ALA C 1 128 MET N 1 128 MET CA 1 128 MET C -95.64 -35.64 -54.19 -54.96 -59.70 . . 0 "[ . 1 .]"
22 . 1 128 MET C 1 129 ARG N 1 129 ARG CA 1 129 ARG C -93.80 -33.80 -62.39 -67.65 -59.32 . . 0 "[ . 1 .]"
23 . 1 129 ARG C 1 130 LYS N 1 130 LYS CA 1 130 LYS C -95.80 -35.80 -70.92 -65.37 -66.03 . . 0 "[ . 1 .]"
24 . 1 141 ILE C 1 142 GLU N 1 142 GLU CA 1 142 GLU C -92.13 -32.13 -74.12 -93.51 -50.88 1.38 3 0 "[ . 1 .]"
25 . 1 142 GLU C 1 143 GLU N 1 143 GLU CA 1 143 GLU C -93.73 -33.73 -91.88 -95.81 -86.40 2.08 11 0 "[ . 1 .]"
26 . 1 143 GLU C 1 144 ILE N 1 144 ILE CA 1 144 ILE C -95.90 -35.90 -65.57 -68.17 -63.72 . . 0 "[ . 1 .]"
27 . 1 144 ILE C 1 145 ILE N 1 145 ILE CA 1 145 ILE C -95.65 -35.65 -58.26 -63.38 -48.88 . . 0 "[ . 1 .]"
28 . 1 145 ILE C 1 146 ARG N 1 146 ARG CA 1 146 ARG C -90.95 -30.95 -62.19 -64.21 -65.44 . . 0 "[ . 1 .]"
29 . 1 146 ARG C 1 147 ASP N 1 147 ASP CA 1 147 ASP C -103.07 -35.67 -63.73 -72.31 -57.66 . . 0 "[ . 1 .]"
30 . 1 147 ASP C 1 148 VAL N 1 148 VAL CA 1 148 VAL C -124.46 -53.66 -76.21 -78.76 -79.91 . . 0 "[ . 1 .]"
31 . 1 154 GLY C 1 155 ARG N 1 155 ARG CA 1 155 ARG C -168.34 -108.34 -141.65 -152.15 -123.67 . . 0 "[ . 1 .]"
32 . 1 155 ARG C 1 156 VAL N 1 156 VAL CA 1 156 VAL C -135.57 -75.57 -125.99 -134.18 -119.51 . . 0 "[ . 1 .]"
33 . 1 157 ASP C 1 158 PHE N 1 158 PHE CA 1 158 PHE C -88.56 -28.56 -67.61 -67.77 -74.10 . . 0 "[ . 1 .]"
34 . 1 158 PHE C 1 159 GLU N 1 159 GLU CA 1 159 GLU C -92.65 -32.65 -67.61 -67.04 -67.60 . . 0 "[ . 1 .]"
35 . 1 159 GLU C 1 160 GLU N 1 160 GLU CA 1 160 GLU C -96.70 -36.70 -63.29 -66.71 -58.30 . . 0 "[ . 1 .]"
36 . 1 160 GLU C 1 161 PHE N 1 161 PHE CA 1 161 PHE C -97.23 -37.23 -61.26 -64.79 -57.93 . . 0 "[ . 1 .]"
37 . 1 161 PHE C 1 162 VAL N 1 162 VAL CA 1 162 VAL C -93.15 -33.15 -64.89 -69.49 -59.24 . . 0 "[ . 1 .]"
38 . 1 162 VAL C 1 163 ARG N 1 163 ARG CA 1 163 ARG C -92.06 -32.06 -55.27 -57.62 -59.37 . . 0 "[ . 1 .]"
39 . 1 163 ARG C 1 164 MET N 1 164 MET CA 1 164 MET C -97.01 -37.01 -60.47 -60.46 -60.63 . . 0 "[ . 1 .]"
40 . 1 164 MET C 1 165 MET N 1 165 MET CA 1 165 MET C -113.22 -53.22 -65.05 -65.36 -65.64 . . 0 "[ . 1 .]"
41 . 1 101 VAL N 1 101 VAL CA 1 101 VAL C 1 102 LYS N -64.22 -4.22 -33.01 -44.75 -18.70 . . 0 "[ . 1 .]"
42 . 1 102 LYS N 1 102 LYS CA 1 102 LYS C 1 103 GLU N -71.04 -11.04 -60.32 -60.20 -65.91 1.34 1 0 "[ . 1 .]"
43 . 1 103 GLU N 1 103 GLU CA 1 103 GLU C 1 104 LEU N -70.78 -10.78 -19.27 -17.66 -19.75 . . 0 "[ . 1 .]"
44 . 1 104 LEU N 1 104 LEU CA 1 104 LEU C 1 105 ARG N -69.68 -9.68 -47.10 -49.91 -51.08 . . 0 "[ . 1 .]"
45 . 1 105 ARG N 1 105 ARG CA 1 105 ARG C 1 106 ASP N -74.17 -14.17 -35.45 -17.39 -22.64 . . 0 "[ . 1 .]"
46 . 1 106 ASP N 1 106 ASP CA 1 106 ASP C 1 107 ALA N -70.95 -10.95 -43.18 -44.34 -45.23 . . 0 "[ . 1 .]"
47 . 1 107 ALA N 1 107 ALA CA 1 107 ALA C 1 108 PHE N -72.02 -12.02 -38.75 -36.76 -37.23 . . 0 "[ . 1 .]"
48 . 1 108 PHE N 1 108 PHE CA 1 108 PHE C 1 109 ARG N -72.38 -12.38 -45.62 -43.46 -44.48 . . 0 "[ . 1 .]"
49 . 1 109 ARG N 1 109 ARG CA 1 109 ARG C 1 110 GLU N -69.29 -9.29 -39.26 -43.37 -32.10 . . 0 "[ . 1 .]"
50 . 1 110 GLU N 1 110 GLU CA 1 110 GLU C 1 111 PHE N -67.14 -7.14 -48.38 -55.53 -61.18 . . 0 "[ . 1 .]"
51 . 1 118 GLU N 1 118 GLU CA 1 118 GLU C 1 119 ILE N 127.07 -172.93 158.22 154.64 160.73 . . 0 "[ . 1 .]"
52 . 1 119 ILE N 1 119 ILE CA 1 119 ILE C 1 120 SER N 90.81 150.81 118.46 113.48 125.82 . . 0 "[ . 1 .]"
53 . 1 120 SER N 1 120 SER CA 1 120 SER C 1 121 THR N 138.62 -161.38 -170.05 176.80 -161.15 0.23 7 0 "[ . 1 .]"
54 . 1 121 THR N 1 121 THR CA 1 121 THR C 1 122 SER N -68.83 -8.83 -37.60 -48.28 -25.44 . . 0 "[ . 1 .]"
55 . 1 122 SER N 1 122 SER CA 1 122 SER C 1 123 GLU N -73.85 -13.85 -19.62 -25.23 -13.08 0.77 9 0 "[ . 1 .]"
56 . 1 123 GLU N 1 123 GLU CA 1 123 GLU C 1 124 LEU N -70.60 -10.60 -28.31 -27.17 -53.45 0.34 1 0 "[ . 1 .]"
57 . 1 124 LEU N 1 124 LEU CA 1 124 LEU C 1 125 ARG N -71.52 -11.52 -28.66 -25.66 -32.67 . . 0 "[ . 1 .]"
58 . 1 125 ARG N 1 125 ARG CA 1 125 ARG C 1 126 GLU N -72.60 -12.60 -43.13 -44.89 -39.82 . . 0 "[ . 1 .]"
59 . 1 126 GLU N 1 126 GLU CA 1 126 GLU C 1 127 ALA N -71.59 -11.59 -37.86 -43.51 -19.99 . . 0 "[ . 1 .]"
60 . 1 127 ALA N 1 127 ALA CA 1 127 ALA C 1 128 MET N -70.67 -10.67 -38.75 -46.40 -19.29 . . 0 "[ . 1 .]"
61 . 1 128 MET N 1 128 MET CA 1 128 MET C 1 129 ARG N -68.37 -8.37 -39.98 -49.00 -24.11 . . 0 "[ . 1 .]"
62 . 1 129 ARG N 1 129 ARG CA 1 129 ARG C 1 130 LYS N -62.81 -2.81 -42.89 -42.02 -43.90 . . 0 "[ . 1 .]"
63 . 1 130 LYS N 1 130 LYS CA 1 130 LYS C 1 131 LEU N -70.61 -10.61 -38.58 -46.90 -23.43 . . 0 "[ . 1 .]"
64 . 1 131 LEU N 1 131 LEU CA 1 131 LEU C 1 132 LEU N -65.69 -5.69 -42.57 -42.61 -42.88 . . 0 "[ . 1 .]"
65 . 1 132 LEU N 1 132 LEU CA 1 132 LEU C 1 133 GLY N -46.39 13.61 -10.45 -25.43 -43.50 3.18 3 0 "[ . 1 .]"
66 . 1 142 GLU N 1 142 GLU CA 1 142 GLU C 1 143 GLU N -70.08 -10.08 -12.38 -13.32 -15.83 0.65 7 0 "[ . 1 .]"
67 . 1 143 GLU N 1 143 GLU CA 1 143 GLU C 1 144 ILE N -73.40 -13.40 -33.20 -33.55 -36.27 . . 0 "[ . 1 .]"
68 . 1 144 ILE N 1 144 ILE CA 1 144 ILE C 1 145 ILE N -71.01 -11.01 -40.86 -42.04 -42.85 . . 0 "[ . 1 .]"
69 . 1 145 ILE N 1 145 ILE CA 1 145 ILE C 1 146 ARG N -72.81 -12.81 -34.68 -33.12 -34.95 . . 0 "[ . 1 .]"
70 . 1 146 ARG N 1 146 ARG CA 1 146 ARG C 1 147 ASP N -70.70 -10.70 -41.50 -45.93 -30.54 . . 0 "[ . 1 .]"
71 . 1 147 ASP N 1 147 ASP CA 1 147 ASP C 1 148 VAL N -75.82 19.26 -44.63 -62.84 -24.58 . . 0 "[ . 1 .]"
72 . 1 148 VAL N 1 148 VAL CA 1 148 VAL C 1 149 ASP N -63.12 9.00 -44.09 -51.34 -27.60 . . 0 "[ . 1 .]"
73 . 1 155 ARG N 1 155 ARG CA 1 155 ARG C 1 156 VAL N 126.12 -173.88 165.24 137.64 -173.67 0.21 10 0 "[ . 1 .]"
74 . 1 156 VAL N 1 156 VAL CA 1 156 VAL C 1 157 ASP N 89.79 149.79 114.50 102.55 134.19 . . 0 "[ . 1 .]"
75 . 1 158 PHE N 1 158 PHE CA 1 158 PHE C 1 159 GLU N -74.13 -14.13 -41.35 -40.91 -42.96 . . 0 "[ . 1 .]"
76 . 1 159 GLU N 1 159 GLU CA 1 159 GLU C 1 160 GLU N -72.54 -12.54 -48.35 -56.96 -42.75 . . 0 "[ . 1 .]"
77 . 1 160 GLU N 1 160 GLU CA 1 160 GLU C 1 161 PHE N -67.27 -7.27 -33.68 -39.39 -27.39 . . 0 "[ . 1 .]"
78 . 1 161 PHE N 1 161 PHE CA 1 161 PHE C 1 162 VAL N -73.67 -13.67 -46.07 -47.70 -42.12 . . 0 "[ . 1 .]"
79 . 1 162 VAL N 1 162 VAL CA 1 162 VAL C 1 163 ARG N -70.50 -10.50 -43.82 -48.25 -32.80 . . 0 "[ . 1 .]"
80 . 1 163 ARG N 1 163 ARG CA 1 163 ARG C 1 164 MET N -66.88 -6.88 -37.99 -44.76 -23.49 . . 0 "[ . 1 .]"
81 . 1 164 MET N 1 164 MET CA 1 164 MET C 1 165 MET N -61.92 -1.92 -42.96 -47.37 -36.26 . . 0 "[ . 1 .]"
82 . 1 165 MET N 1 165 MET CA 1 165 MET C 1 166 SER N -45.05 14.95 -37.70 -43.46 -18.69 . . 0 "[ . 1 .]"
stop_
save_