NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
485348 |
2k2e   |
15702 | cing | 4-filtered-FRED | Wattos | check | violation | dihedral angle |
data_2k2e
save_dihedral_constraint_statistics_1
_TA_constraint_stats_list.Sf_category torsion_angle_constraint_statistics
_TA_constraint_stats_list.Constraint_count 97
_TA_constraint_stats_list.Viol_count 1081
_TA_constraint_stats_list.Viol_total 1478306.25
_TA_constraint_stats_list.Viol_max 148.47
_TA_constraint_stats_list.Viol_rms 49.57
_TA_constraint_stats_list.Viol_average_all_restraints 38.10
_TA_constraint_stats_list.Viol_average_violations_only 68.38
_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 33 ILE C 1 34 ALA N 1 34 ALA CA 1 34 ALA C -116.67 -56.67 -127.20 -137.15 -113.60 20.48 19 17 "[******-********* +2]"
2 . 1 34 ALA N 1 34 ALA CA 1 34 ALA C 1 35 PHE N 84.55 164.55 121.24 109.68 133.64 . . 0 "[ . 1 . 2]"
3 . 1 40 PRO C 1 41 VAL N 1 41 VAL CA 1 41 VAL C -171.69 -111.69 -104.17 -114.34 -79.86 31.83 10 7 "[ * +-* ** * 2]"
4 . 1 41 VAL N 1 41 VAL CA 1 41 VAL C 1 42 ALA N 115.87 -164.13 110.55 88.49 122.90 27.38 5 8 "[** + - 1** . ** 2]"
5 . 1 41 VAL C 1 42 ALA N 1 42 ALA CA 1 42 ALA C -156.97 -96.97 -97.81 -143.78 -74.62 22.35 18 7 "[** * 1* *-. + 2]"
6 . 1 42 ALA N 1 42 ALA CA 1 42 ALA C 1 43 SER N 94.31 174.31 136.56 140.72 138.14 . . 0 "[ . 1 . 2]"
7 . 1 42 ALA C 1 43 SER N 1 43 SER CA 1 43 SER C -149.46 -89.46 -86.82 -124.52 -66.88 22.58 17 10 "[ *** *1*** -*+ 2]"
8 . 1 43 SER N 1 43 SER CA 1 43 SER C 1 44 TRP N 92.83 172.83 128.44 120.74 119.73 . . 0 "[ . 1 . 2]"
9 . 1 43 SER C 1 44 TRP N 1 44 TRP CA 1 44 TRP C -147.02 -87.02 -102.92 -121.15 -97.88 . . 0 "[ . 1 . 2]"
10 . 1 44 TRP N 1 44 TRP CA 1 44 TRP C 1 45 PRO N 96.05 176.05 125.88 114.15 145.77 . . 0 "[ . 1 . 2]"
11 . 1 48 ARG C 1 49 PRO N 1 49 PRO CA 1 49 PRO C -121.22 -61.22 -65.57 -71.39 -58.44 2.78 9 0 "[ . 1 . 2]"
12 . 1 49 PRO N 1 49 PRO CA 1 49 PRO C 1 50 ALA N 89.32 169.32 -4.15 -33.57 33.94 122.89 11 20 [*********-+*********]
13 . 1 50 ALA C 1 51 ASP N 1 51 ASP CA 1 51 ASP C -176.17 -116.17 -93.44 -128.87 -68.73 47.44 3 17 "[**+**** *1**-*** ***]"
14 . 1 51 ASP N 1 51 ASP CA 1 51 ASP C 1 52 ILE N 121.94 -158.06 -3.98 -28.40 69.31 138.72 1 20 [+***************-***]
15 . 1 52 ILE C 1 53 THR N 1 53 THR CA 1 53 THR C -171.25 -111.25 -120.68 -113.85 -121.57 22.21 8 2 "[ . + 1 - . 2]"
16 . 1 53 THR N 1 53 THR CA 1 53 THR C 1 54 ALA N 118.03 -161.97 168.92 155.44 179.77 . . 0 "[ . 1 . 2]"
17 . 1 53 THR C 1 54 ALA N 1 54 ALA CA 1 54 ALA C -162.48 -102.48 -58.64 -60.27 -62.73 52.77 20 20 [****-**************+]
18 . 1 54 ALA N 1 54 ALA CA 1 54 ALA C 1 55 SER N 109.66 -170.34 -40.16 -54.33 -30.04 139.70 13 20 [************+******-]
19 . 1 54 ALA C 1 55 SER N 1 55 SER CA 1 55 SER C 175.15 -124.85 -60.14 -60.96 -61.70 68.55 7 20 [******+*****-*******]
20 . 1 55 SER N 1 55 SER CA 1 55 SER C 1 56 LEU N 118.55 -161.45 -42.59 -50.74 -33.52 127.93 20 20 [*************-*****+]
21 . 1 55 SER C 1 56 LEU N 1 56 LEU CA 1 56 LEU C -139.40 -79.40 -68.32 -67.93 -68.67 16.89 14 20 [******-******+******]
22 . 1 56 LEU N 1 56 LEU CA 1 56 LEU C 1 57 LEU N 90.17 170.17 -33.86 -44.54 -27.48 134.71 20 20 [**********-********+]
23 . 1 60 ALA C 1 61 ALA N 1 61 ALA CA 1 61 ALA C -114.29 -54.29 -76.29 -70.11 -73.74 . . 0 "[ . 1 . 2]"
24 . 1 61 ALA N 1 61 ALA CA 1 61 ALA C 1 62 GLY N 84.79 164.79 -7.76 -21.98 5.70 106.77 2 20 [*+******-***********]
25 . 1 62 GLY C 1 63 LEU N 1 63 LEU CA 1 63 LEU C -127.04 -67.04 -81.67 -97.48 -63.34 3.70 12 0 "[ . 1 . 2]"
26 . 1 63 LEU N 1 63 LEU CA 1 63 LEU C 1 64 ALA N 97.82 177.82 8.17 -22.11 -49.46 132.72 12 20 [****-******+********]
27 . 1 63 LEU C 1 64 ALA N 1 64 ALA CA 1 64 ALA C -158.18 -98.18 -96.67 -143.16 53.35 148.47 1 13 "[+ *-. ***1 * ** ****]"
28 . 1 64 ALA N 1 64 ALA CA 1 64 ALA C 1 65 GLU N 108.26 -171.74 55.27 109.74 95.81 138.66 17 14 "[* * . ***1*** *-+***]"
29 . 1 65 GLU C 1 66 VAL N 1 66 VAL CA 1 66 VAL C -146.06 -86.06 -96.93 -88.23 -90.38 26.15 16 5 "[ *. * - .+ *2]"
30 . 1 66 VAL N 1 66 VAL CA 1 66 VAL C 1 67 VAL N 96.48 176.48 116.12 -38.62 166.37 135.10 19 3 "[ . - 1 .* +2]"
31 . 1 69 ASP C 1 70 PRO N 1 70 PRO CA 1 70 PRO C -95.49 -35.49 -75.76 -96.12 -53.40 0.63 7 0 "[ . 1 . 2]"
32 . 1 70 PRO N 1 70 PRO CA 1 70 PRO C 1 71 LEU N -69.98 10.02 78.43 -16.87 153.87 137.75 17 14 "[* **. * *******+- *]"
33 . 1 74 LEU C 1 75 ASP N 1 75 ASP CA 1 75 ASP C -94.12 -34.12 -90.68 -145.26 64.08 98.20 9 9 "[ - ** *+1 .****2]"
34 . 1 75 ASP N 1 75 ASP CA 1 75 ASP C 1 76 GLU N -81.08 -1.08 38.60 73.90 18.00 134.28 18 11 "[ * ** *-1 * .**+**]"
35 . 1 75 ASP C 1 76 GLU N 1 76 GLU CA 1 76 GLU C -95.95 -35.95 -85.33 -142.93 66.81 102.76 10 13 "[* *.-***+* **** *2]"
36 . 1 76 GLU N 1 76 GLU CA 1 76 GLU C 1 77 PRO N -77.88 2.12 111.79 129.77 120.18 139.18 12 19 "[*******-***+ *******]"
37 . 1 76 GLU C 1 77 PRO N 1 77 PRO CA 1 77 PRO C -92.26 -32.26 -72.38 -81.59 -86.31 18.20 5 1 "[ + 1 . 2]"
38 . 1 77 PRO N 1 77 PRO CA 1 77 PRO C 1 78 GLU N -85.16 -5.16 29.30 59.78 3.60 133.54 4 12 "[** +** * *- **.* * 2]"
39 . 1 77 PRO C 1 78 GLU N 1 78 GLU CA 1 78 GLU C -94.57 -34.57 -96.23 -140.52 -141.77 102.54 16 9 "[*** * 1*- *+ *2]"
40 . 1 78 GLU N 1 78 GLU CA 1 78 GLU C 1 79 ALA N -82.93 -2.93 95.52 -74.64 -175.09 135.69 15 11 "[****.* **** + - 2]"
41 . 1 78 GLU C 1 79 ALA N 1 79 ALA CA 1 79 ALA C -93.96 -33.96 -89.91 -122.05 -136.15 94.78 5 6 "[* - + **1 .* 2]"
42 . 1 79 ALA N 1 79 ALA CA 1 79 ALA C 1 80 GLY N -79.68 0.32 68.07 74.75 30.82 129.79 9 14 "[-* *** *+** **.** *]"
43 . 1 79 ALA C 1 80 GLY N 1 80 GLY CA 1 80 GLY C -95.92 -35.92 -140.13 72.77 -74.48 147.18 15 12 "[ ** *****1 *+* * -]"
44 . 1 80 GLY N 1 80 GLY CA 1 80 GLY C 1 81 ALA N -68.85 11.15 -37.58 -55.88 -69.10 123.11 8 17 "[- *****+*1***** ****]"
45 . 1 90 GLU C 1 91 VAL N 1 91 VAL CA 1 91 VAL C -114.16 -54.16 -137.81 -148.22 -132.03 34.06 9 20 [********+********-**]
46 . 1 91 VAL N 1 91 VAL CA 1 91 VAL C 1 92 LEU N -42.50 37.50 136.23 135.29 134.08 108.02 9 20 [****-***+***********]
47 . 1 103 LEU C 1 104 GLY N 1 104 GLY CA 1 104 GLY C -130.17 -70.17 -106.10 -106.68 -105.54 . . 0 "[ . 1 . 2]"
48 . 1 104 GLY N 1 104 GLY CA 1 104 GLY C 1 105 PRO N 107.40 -172.60 160.14 144.09 -176.78 . . 0 "[ . 1 . 2]"
49 . 1 110 PRO C 1 111 LEU N 1 111 LEU CA 1 111 LEU C -163.29 -103.29 -78.93 -86.55 -89.73 33.25 9 20 [-*******+***********]
50 . 1 111 LEU N 1 111 LEU CA 1 111 LEU C 1 112 LEU N 103.09 -176.91 -39.64 -49.00 -33.91 139.88 20 20 [********-**********+]
51 . 1 111 LEU C 1 112 LEU N 1 112 LEU CA 1 112 LEU C -145.42 -85.42 -62.69 -69.26 -57.96 27.46 18 20 [**-**************+**]
52 . 1 112 LEU N 1 112 LEU CA 1 112 LEU C 1 113 ALA N 87.90 167.90 -34.24 -35.16 -36.47 130.81 18 20 [**-**************+**]
53 . 1 112 LEU C 1 113 ALA N 1 113 ALA CA 1 113 ALA C -141.38 -81.38 -67.02 -75.72 -62.32 19.06 1 20 [+***-***************]
54 . 1 113 ALA N 1 113 ALA CA 1 113 ALA C 1 114 MET N 91.30 171.30 -25.91 -35.15 -10.26 126.45 2 20 [*+**-***************]
55 . 1 113 ALA C 1 114 MET N 1 114 MET CA 1 114 MET C -150.57 -90.57 -86.17 -83.97 -87.34 15.18 20 9 "[ * *.** 1 * .*-* +]"
56 . 1 114 MET N 1 114 MET CA 1 114 MET C 1 115 GLY N 97.30 177.30 -24.81 -43.82 -7.46 138.88 5 20 [****+*******-*******]
57 . 1 123 THR C 1 124 GLN N 1 124 GLN CA 1 124 GLN C -166.22 -106.22 -67.58 -78.68 -58.10 48.12 18 20 [***********-*****+**]
58 . 1 124 GLN N 1 124 GLN CA 1 124 GLN C 1 125 ALA N 141.72 -138.28 -43.70 -44.19 -46.27 102.30 20 20 [*****************-*+]
59 . 1 125 ALA N 1 125 ALA CA 1 125 ALA C 1 126 ALA N -73.22 6.78 -41.22 -48.18 -34.65 . . 0 "[ . 1 . 2]"
60 . 1 125 ALA C 1 126 ALA N 1 126 ALA CA 1 126 ALA C -96.83 -36.83 -65.11 -66.07 -67.00 . . 0 "[ . 1 . 2]"
61 . 1 126 ALA N 1 126 ALA CA 1 126 ALA C 1 127 ALA N -73.37 6.63 -43.40 -50.16 -36.40 . . 0 "[ . 1 . 2]"
62 . 1 126 ALA C 1 127 ALA N 1 127 ALA CA 1 127 ALA C -96.18 -36.18 -62.65 -67.73 -59.54 . . 0 "[ . 1 . 2]"
63 . 1 127 ALA N 1 127 ALA CA 1 127 ALA C 1 128 ARG N -73.49 6.51 -42.32 -40.51 -42.78 . . 0 "[ . 1 . 2]"
64 . 1 133 LEU C 1 134 MET N 1 134 MET CA 1 134 MET C -120.05 -60.05 -65.29 -68.67 -72.74 1.10 19 0 "[ . 1 . 2]"
65 . 1 134 MET N 1 134 MET CA 1 134 MET C 1 135 ALA N -43.86 36.14 -41.14 -50.42 -29.94 6.56 2 3 "[ + . 1 * -]"
66 . 1 137 GLY C 1 138 ARG N 1 138 ARG CA 1 138 ARG C -141.96 -81.96 -95.83 -107.28 -111.77 25.90 19 1 "[ . 1 . +2]"
67 . 1 138 ARG N 1 138 ARG CA 1 138 ARG C 1 139 ARG N 96.70 176.70 149.12 85.31 167.63 11.39 19 1 "[ . 1 . +2]"
68 . 1 138 ARG C 1 139 ARG N 1 139 ARG CA 1 139 ARG C -156.55 -96.55 -79.43 -144.45 -63.52 33.03 1 19 "[+************-**** *]"
69 . 1 139 ARG N 1 139 ARG CA 1 139 ARG C 1 140 VAL N 97.21 177.21 88.67 33.79 110.51 63.42 19 12 "[ ** * *- 1 ***.* *+*]"
70 . 1 139 ARG C 1 140 VAL N 1 140 VAL CA 1 140 VAL C -138.42 -78.42 -121.29 -112.04 -118.00 . . 0 "[ . 1 . 2]"
71 . 1 140 VAL N 1 140 VAL CA 1 140 VAL C 1 141 VAL N 95.81 175.81 135.11 120.51 142.97 . . 0 "[ . 1 . 2]"
72 . 1 140 VAL C 1 141 VAL N 1 141 VAL CA 1 141 VAL C -173.97 -113.97 -117.88 -117.35 -118.89 4.51 9 0 "[ . 1 . 2]"
73 . 1 141 VAL N 1 141 VAL CA 1 141 VAL C 1 142 VAL N 108.15 -171.85 137.59 129.43 150.42 . . 0 "[ . 1 . 2]"
74 . 1 142 VAL C 1 143 ALA N 1 143 ALA CA 1 143 ALA C -91.42 -31.42 -118.38 -129.72 -109.95 38.30 19 20 [*********-********+*]
75 . 1 143 ALA N 1 143 ALA CA 1 143 ALA C 1 144 LEU N -83.43 -3.43 111.97 103.98 120.71 124.14 9 20 [********+**********-]
76 . 1 143 ALA C 1 144 LEU N 1 144 LEU CA 1 144 LEU C -90.90 -30.90 -107.41 -117.76 -100.43 26.86 9 20 [********+********-**]
77 . 1 144 LEU N 1 144 LEU CA 1 144 LEU C 1 145 LEU N -82.60 -2.60 129.90 120.44 139.55 139.07 15 20 [**************+-****]
78 . 1 144 LEU C 1 145 LEU N 1 145 LEU CA 1 145 LEU C -95.28 -35.28 -105.92 -112.08 -117.26 27.58 1 15 "[+ *** * *****.-****]"
79 . 1 145 LEU N 1 145 LEU CA 1 145 LEU C 1 146 PRO N -80.24 -0.24 113.68 86.95 153.63 134.02 15 20 [**************+**-**]
80 . 1 145 LEU C 1 146 PRO N 1 146 PRO CA 1 146 PRO C -95.90 -35.90 -80.92 -94.07 -53.25 . . 0 "[ . 1 . 2]"
81 . 1 146 PRO N 1 146 PRO CA 1 146 PRO C 1 147 ASP N -85.63 -5.63 155.11 17.45 -153.99 139.76 1 20 [+*****************-*]
82 . 1 146 PRO C 1 147 ASP N 1 147 ASP CA 1 147 ASP C -90.33 -30.33 -80.77 -76.52 -83.99 95.39 18 8 "[ -* * ** * *+ 2]"
83 . 1 147 ASP N 1 147 ASP CA 1 147 ASP C 1 148 GLY N -83.14 -3.14 147.22 101.61 27.77 128.90 9 17 "[-* *** *+**********2]"
84 . 1 147 ASP C 1 148 GLY N 1 148 GLY CA 1 148 GLY C -94.12 -34.12 174.12 169.11 169.08 106.74 11 20 [**********+*-*******]
85 . 1 148 GLY N 1 148 GLY CA 1 148 GLY C 1 149 ASP N -76.89 3.11 -24.30 -84.70 -4.36 7.81 6 1 "[ .+ 1 . 2]"
86 . 1 148 GLY C 1 149 ASP N 1 149 ASP CA 1 149 ASP C -98.47 -38.47 -71.23 55.17 -53.27 121.33 20 9 "[-* . * ** * ** +]"
87 . 1 149 ASP N 1 149 ASP CA 1 149 ASP C 1 150 SER N -79.09 0.91 44.63 -176.37 176.36 137.50 3 12 "[**+*. - *1* * *** *]"
88 . 1 149 ASP C 1 150 SER N 1 150 SER CA 1 150 SER C -94.09 -34.09 -92.10 -159.46 -174.09 80.00 1 5 "[+** . 1*- . 2]"
89 . 1 150 SER N 1 150 SER CA 1 150 SER C 1 151 LEU N -86.65 -6.65 71.57 -36.51 -171.19 131.78 12 13 "[* **.* *1*+ ** *-**]"
90 . 1 150 SER C 1 151 LEU N 1 151 LEU CA 1 151 LEU C -93.09 -33.09 -81.30 -126.08 72.14 105.23 19 4 "[ .* -1 * . +2]"
91 . 1 151 LEU N 1 151 LEU CA 1 151 LEU C 1 152 GLU N -76.24 3.76 26.28 -51.77 -178.91 136.05 20 10 "[ *** **- **.* +]"
92 . 1 151 LEU C 1 152 GLU N 1 152 GLU CA 1 152 GLU C -96.50 -36.50 -81.67 -119.86 -59.29 23.36 17 3 "[ - . * 1 . + 2]"
93 . 1 152 GLU N 1 152 GLU CA 1 152 GLU C 1 153 HIS N -84.58 -4.58 120.46 64.54 -36.54 139.33 20 17 "[ *********-* *****+]"
94 . 1 152 GLU C 1 153 HIS N 1 153 HIS CA 1 153 HIS C -95.06 -35.06 -99.27 -148.80 -62.38 53.74 14 10 "[ * ** * - *+* * *]"
95 . 1 153 HIS N 1 153 HIS CA 1 153 HIS C 1 154 HIS N -74.24 5.76 116.83 88.20 19.86 133.01 6 18 "[ * **+************-*]"
96 . 1 155 HIS C 1 156 HIS N 1 156 HIS CA 1 156 HIS C -113.99 -53.99 -91.83 -101.03 -122.72 128.99 17 4 "[- . 1 .*+ *2]"
97 . 1 156 HIS N 1 156 HIS CA 1 156 HIS C 1 157 HIS N -45.70 34.30 51.94 -39.33 -177.47 139.51 8 11 "[ * . -+*1* *.*****]"
stop_
save_
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