Secondary structure calculation program - copyright by David Keith Smith, 1989
1jagA.pdb
1JAG TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 229
A A K K hydrogen bonding Ooi's
strk chain/ l amino u & S structure bridge dihedral angles donor acceptor donor acceptor N N
num seq.no t acids t S + patterns partners phi psi omega alpha kappa tco to/energy fr/energy to/energy fr/energy 8 14
1 A 37 GLY G 0 0 999.9 132.0 -179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 31
2 A 38 PRO P - 0 0 -53.4 151.1 176.9 -113.7 999.9 97.1 0 0.0 4 -0.6 0 0.0 0 0.0 9 40
3 A 39 ARG R E E Aa - 89 0 -89.0 124.7 -179.4 -150.8 32.3 144.3 88 -2.4 90 -3.3 0 0.0 0 0.0 12 47
4 A 40 ARG R E E Aa + 90 0 -100.9 132.3 179.1 166.2 22.8 147.7 2 -0.6 139 -3.5 0 0.0 140 -1.0 12 58
5 A 41 LEU L E E Aab - 91 140 -143.2 148.3 177.9 -150.8 20.7 174.1 90 -2.5 92 -3.2 0 0.0 0 0.0 13 64
6 A 42 SER S E E Aab - 92 141 -124.0 141.3 -180.0 -131.3 16.0 163.5 140 -1.5 142 -2.3 0 0.0 8 -0.5 13 60
7 A 43 ILE I E E Aab - 93 142 -88.3 124.3 179.5 -173.4 29.3 141.0 92 -3.0 94 -1.9 0 0.0 0 0.0 14 66
8 A 44 GLU E E E A b + 0 143 -120.3 149.8 -179.5 118.8 20.2 155.4 142 -2.8 144 -2.7 6 -0.5 0 0.0 14 65
9 A 45 GLY G E E A b - 0 144 173.5 176.1 -179.3 -67.4 55.0 166.4 0 0.0 0 0.0 0 0.0 0 0.0 12 64
10 A 46 ASN N e > T - 0 0 -82.0 170.4 179.1 -70.9 67.3 106.3 144 -0.6 13 -1.5 0 0.0 0 0.0 14 62
11 A 47 ILE I T T 3 TS- 0 0 -59.9 138.4 178.4 -1.5 117.7 110.4 0 0.0 0 0.0 0 0.0 0 0.0 8 61
12 A 48 ALA A T T 3 TS+ 0 0 60.8 0.6 -179.2 133.5 84.6 65.2 0 0.0 0 0.0 0 0.0 0 0.0 9 54
13 A 49 VAL V S t < TS- 0 0 -52.2 -23.1 179.3 -91.7 88.8 38.8 10 -1.5 0 0.0 0 0.0 0 0.0 14 53
14 A 50 GLY G S h > TS+ 0 0 117.9 32.1 -179.2 149.5 74.8 47.8 0 0.0 18 -2.6 0 0.0 0 0.0 9 52
15 A 51 LYS K H H > TS+ 0 0 -57.9 -57.2 -179.6 49.1 75.4 15.4 0 0.0 19 -2.1 0 0.0 0 0.0 12 53
16 A 52 SER S H H > TS+ 0 0 -53.7 -33.8 178.7 49.7 112.8 35.3 0 0.0 20 -1.9 0 0.0 0 0.0 6 44
17 A 53 THR T H H > TS+ 0 0 -69.7 -50.6 179.7 50.2 109.3 16.4 0 0.0 21 -2.1 0 0.0 0 0.0 8 49
18 A 54 PHE F H H X TS+ 0 0 -56.6 -30.0 -179.9 52.0 110.8 38.2 14 -2.6 22 -1.6 0 0.0 0 0.0 9 61
19 A 55 VAL V H H X TS+ 0 0 -74.7 -44.8 179.1 53.1 104.4 23.1 15 -2.1 23 -3.3 0 0.0 0 0.0 9 48
20 A 56 LYS K H H X TS+ 0 0 -54.7 -41.6 179.0 50.9 110.3 23.6 16 -1.9 24 -2.2 0 0.0 0 0.0 8 35
21 A 57 LEU L H H X TS+ 0 0 -62.0 -44.1 179.3 47.5 111.0 25.3 17 -2.1 25 -2.2 0 0.0 0 0.0 9 41
22 A 58 LEU L H H X TS+ 0 0 -61.9 -53.9 179.5 52.7 109.3 14.5 18 -1.6 26 -3.3 0 0.0 0 0.0 10 48
23 A 59 THR T H H < TS+ 0 0 -46.6 -48.0 -179.8 46.7 112.2 26.9 19 -3.3 0 0.0 0 0.0 0 0.0 10 33
24 A 60 LYS K H H < TS+ 0 0 -64.5 -42.9 -178.6 40.7 117.8 27.0 20 -2.2 0 0.0 0 0.0 0 0.0 7 25
25 A 61 THR T H H < TS+ 0 0 -78.6 -36.8 -179.3 28.4 126.3 31.6 21 -2.2 0 0.0 0 0.0 0 0.0 7 30
26 A 62 TYR Y h < > T + 0 0 -128.7 77.8 -179.8 169.1 62.7 129.8 22 -3.3 29 -0.8 0 0.0 0 0.0 7 38
27 A 63 PRO P T T 3 TS+ 0 0 -58.7 -29.8 179.3 61.8 76.3 40.8 0 0.0 0 0.0 0 0.0 0 0.0 8 29
28 A 64 GLU E T T 3 TS+ 0 0 -63.8 -35.9 179.9 97.1 87.7 27.4 0 0.0 0 0.0 0 0.0 0 0.0 9 33
29 A 65 TRP W S t < TS- 0 0 -53.2 141.9 179.4 -138.5 73.6 100.3 26 -0.8 31 -0.5 0 0.0 0 0.0 11 43
30 A 66 HIS H E E Ac - 90 0 -109.8 122.5 179.8 -162.4 12.8 159.1 89 -2.8 91 -3.5 0 0.0 32 -0.7 9 43
31 A 67 VAL V E E Ac - 91 0 -110.5 111.8 179.5 -146.2 10.6 154.4 29 -0.5 33 -0.7 0 0.0 0 0.0 10 49
32 A 68 ALA A E E Ac - 92 0 -77.7 113.0 -178.4 -120.8 29.8 130.9 91 -2.7 93 -1.2 30 -0.7 0 0.0 9 50
33 A 69 THR T - 0 0 -55.2 148.1 178.7 -121.8 13.9 93.8 31 -0.7 0 0.0 0 0.0 0 0.0 6 41
34 A 70 GLU E - 0 0 -102.5 112.2 -179.4 -125.6 23.4 151.1 0 0.0 36 -2.8 0 0.0 0 0.0 8 47
35 A 71 PRO P g > T + 0 0 -38.1 19.2 -178.6 129.9 64.1 87.8 0 0.0 38 -1.6 0 0.0 0 0.0 7 36
36 A 72 VAL V G G > > TS+ 0 0 -54.1 -33.6 -179.5 49.1 75.0 38.2 34 -2.8 40 -0.9 0 0.0 39 -0.7 6 41
37 A 73 ALA A G G 4 3 TS+ 0 0 -80.8 -15.3 179.6 57.1 107.1 49.3 0 0.0 0 0.0 0 0.0 0 0.0 6 28
38 A 74 THR T G G 4 < TS+ 0 0 -91.6 -3.2 179.6 51.1 105.8 63.5 35 -1.6 0 0.0 0 0.0 0 0.0 8 30
39 A 75 TRP W T g 4 < TS+ 0 0 -102.6 -28.2 179.8 51.7 105.5 47.7 36 -0.7 48 -1.8 0 0.0 47 -1.4 10 36
40 A 76 GLN Q S t < TS+ 0 0 -80.8 -21.9 178.8 28.7 125.4 45.6 36 -0.9 0 0.0 0 0.0 0 0.0 11 30
41 A 77 ASN N - 0 0 -140.8 106.0 -178.4 -174.7 68.8 155.4 0 0.0 0 0.0 0 0.0 0 0.0 10 23
42 A 78 ILE I 0 0 -75.4 -29.8 179.1 999.9 999.9 36.9 45 -2.1 0 0.0 0 0.0 0 0.0 9 25
43!A 79 GLN Q 0 0 64.5 999.9 999.9 999.9 999.9 13.2 0 0.0 0 0.0 0 0.0 0 0.0 5 14
44!A 92 LEU L 0 0 999.9 128.5 -179.3 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 13
45 A 93 GLY G - 0 0 138.2 143.2 179.7 -105.7 999.9 112.1 0 0.0 42 -2.1 0 0.0 47 -0.9 7 22
46 A 94 ASN N h > T + 0 0 -98.9 99.7 -179.3 177.3 31.1 144.1 0 0.0 50 -2.3 0 0.0 0 0.0 10 32
47 A 95 LEU L H H > TS+ 0 0 -66.1 -41.8 179.6 57.0 81.8 23.8 39 -1.4 51 -3.0 45 -0.9 0 0.0 12 36
48 A 96 LEU L H H > TS+ 0 0 -54.1 -49.0 -179.4 44.8 109.2 20.9 39 -1.8 52 -1.7 0 0.0 0 0.0 10 44
49 A 97 ASP D H H > TS+ 0 0 -60.9 -50.0 -179.3 52.1 112.5 16.5 0 0.0 53 -2.9 0 0.0 0 0.0 10 36
50 A 98 MET M H H X TS+ 0 0 -53.5 -45.5 -179.2 52.9 106.3 25.9 46 -2.3 54 -2.8 0 0.0 0 0.0 10 36
51 A 99 MET M H H < TS+ 0 0 -60.3 -37.3 -179.1 44.1 114.1 27.3 47 -3.0 0 0.0 0 0.0 0 0.0 13 43
52 A 100 TYR Y H H < TS+ 0 0 -76.1 -38.0 -179.8 44.4 116.1 29.2 48 -1.7 0 0.0 0 0.0 0 0.0 9 40
53 A 101 ARG R H H < TS+ 0 0 -75.1 -37.4 179.5 18.8 132.2 29.4 49 -2.9 0 0.0 0 0.0 0 0.0 6 30
54 A 102 GLU E S h X > TS+ 0 0 -133.3 68.4 -179.6 165.7 70.3 123.1 50 -2.8 58 -2.4 0 0.0 57 -1.9 9 27
55 A 103 PRO P H H > 3 TS+ 0 0 -52.2 -40.7 -179.5 55.7 77.5 32.1 0 0.0 59 -1.8 0 0.0 0 0.0 11 38
56 A 104 ALA A H H 4 3 TS+ 0 0 -69.3 -15.2 -179.6 39.3 116.6 45.8 0 0.0 0 0.0 0 0.0 0 0.0 10 32
57 A 105 ARG R H H 4 < TS+ 0 0 -103.4 -32.6 -178.2 22.9 128.3 39.5 54 -1.9 0 0.0 0 0.0 0 0.0 8 30
58 A 106 TRP W H H X TS+ 0 0 -117.6 0.9 -179.9 93.8 91.0 61.9 54 -2.4 62 -2.9 0 0.0 0 0.0 11 38
59 A 107 SER S H H X TS+ 0 0 -57.8 -53.3 179.9 44.8 91.5 17.1 55 -1.8 63 -2.9 0 0.0 0 0.0 13 46
60 A 108 TYR Y H H > TS+ 0 0 -56.4 -54.9 -179.5 48.6 114.4 14.3 0 0.0 64 -2.2 0 0.0 0 0.0 12 48
61 A 109 THR T H H > TS+ 0 0 -51.9 -44.5 -179.7 49.8 112.5 24.2 0 0.0 65 -1.5 0 0.0 0 0.0 7 45
62 A 110 PHE F H H X > TS+ 0 0 -59.1 -50.3 -179.2 52.1 108.3 18.8 58 -2.9 66 -2.5 0 0.0 65 -0.6 11 52
63 A 111 GLN Q H H X 3 TS+ 0 0 -55.3 -39.1 -179.9 53.2 107.1 30.6 59 -2.9 67 -2.7 0 0.0 0 0.0 11 59
64 A 112 THR T H H X 3 TS+ 0 0 -68.2 -30.6 179.8 46.5 111.5 33.6 60 -2.2 68 -1.5 0 0.0 0 0.0 9 52
65 A 113 PHE F H H X < TS+ 0 0 -78.9 -36.0 -179.7 43.6 115.7 30.2 61 -1.5 69 -1.7 62 -0.6 0 0.0 8 45
66 A 114 SER S H H X TS+ 0 0 -75.6 -37.3 -180.0 52.3 112.8 29.2 62 -2.5 70 -2.9 0 0.0 0 0.0 9 51
67 A 115 PHE F H H X TS+ 0 0 -63.7 -47.0 179.0 47.9 110.5 19.4 63 -2.7 71 -2.5 0 0.0 0 0.0 11 52
68 A 116 LEU L H H X TS+ 0 0 -57.3 -47.1 -179.3 49.4 113.0 22.0 64 -1.5 72 -2.8 0 0.0 0 0.0 8 42
69 A 117 SER S H H X TS+ 0 0 -59.5 -51.4 179.5 46.1 112.0 17.8 65 -1.7 73 -2.2 0 0.0 0 0.0 9 41
70 A 118 ARG R H H X TS+ 0 0 -60.9 -34.8 179.8 50.1 114.0 30.5 66 -2.9 74 -1.4 0 0.0 0 0.0 12 52
71 A 119 LEU L H H X TS+ 0 0 -69.8 -42.6 179.4 53.6 107.7 24.8 67 -2.5 75 -1.1 0 0.0 0 0.0 10 45
72 A 120 LYS K H H X > TS+ 0 0 -55.4 -55.8 -179.0 46.5 109.7 15.6 68 -2.8 76 -1.4 0 0.0 75 -1.2 8 37
73 A 121 VAL V H H < 3 TS+ 0 0 -58.6 -35.0 -179.8 53.4 110.1 33.4 69 -2.2 0 0.0 0 0.0 0 0.0 8 41
74 A 122 GLN Q H H < 3 TS+ 0 0 -75.1 -16.5 179.5 48.2 110.7 45.9 70 -1.4 0 0.0 0 0.0 0 0.0 9 50
75 A 123 LEU L H H < < TS+ 0 0 -94.8 -19.0 179.6 107.0 87.5 48.4 72 -1.2 0 0.0 71 -1.1 0 0.0 8 35
76 A 124 GLU E S h < TS- 0 0 -56.6 155.7 180.0 -100.6 78.4 97.7 72 -1.4 0 0.0 0 0.0 0 0.0 6 33
77 A 125 PRO P - 0 0 -80.7 153.5 179.7 -93.3 40.4 117.9 0 0.0 0 0.0 0 0.0 0 0.0 4 31
78 A 126 PHE F - 0 0 -63.2 141.6 179.5 -111.1 46.2 109.8 0 0.0 0 0.0 0 0.0 0 0.0 6 34
79 A 127 PRO P h > T - 0 0 -67.9 170.0 179.7 -110.3 24.1 99.8 0 0.0 83 -1.3 0 0.0 0 0.0 6 29
80 A 128 GLU E H H > TS+ 0 0 -69.6 -34.7 178.8 58.1 117.6 32.5 0 0.0 84 -1.4 0 0.0 0 0.0 6 22
81 A 129 LYS K H H 4 > TS+ 0 0 -54.7 -70.9 -179.9 45.1 106.2 5.6 0 0.0 84 -1.4 0 0.0 0 0.0 7 25
82 A 130 LEU L H H 4 3 TS+ 0 0 -42.2 -36.3 -179.2 68.6 105.2 36.7 0 0.0 0 0.0 0 0.0 0 0.0 14 29
83 A 131 LEU L H H < 3 TS+ 0 0 -52.1 -51.5 -178.1 48.1 98.0 24.9 79 -1.3 85 -1.0 0 0.0 0 0.0 9 23
84 A 132 GLN Q S h < < TS+ 0 0 -98.4 71.1 177.8 100.5 85.8 124.5 80 -1.4 0 0.0 81 -1.4 0 0.0 7 20
85 A 133 ALA A - 0 0 -144.6 154.2 -179.7 -128.6 70.0 164.5 83 -1.0 0 0.0 0 0.0 0 0.0 8 21
86 A 134 ARG R S S S+ 0 0 -71.5 -41.4 178.9 20.9 108.8 24.8 0 0.0 0 0.0 0 0.0 0 0.0 4 21
87 A 135 LYS K S S S- 0 0 -129.9 86.5 -179.9 -166.4 84.5 142.2 0 0.0 0 0.0 0 0.0 0 0.0 6 32
88 A 136 PRO P e - 0 0 -74.9 139.7 179.5 -167.4 3.6 120.7 0 0.0 3 -2.4 0 0.0 0 0.0 13 38
89 A 137 VAL V E E Aa - 3 0 -133.8 131.2 178.3 -164.8 9.1 176.0 0 0.0 30 -2.8 0 0.0 0 0.0 12 50
90 A 138 GLN Q E E Aac - 4 30 -116.9 125.2 -178.3 -163.6 10.4 166.5 3 -3.3 5 -2.5 0 0.0 0 0.0 13 56
91 A 139 ILE I E E Aac - 5 31 -114.2 131.6 179.2 -162.9 1.4 157.6 30 -3.5 32 -2.7 0 0.0 0 0.0 12 64
92 A 140 PHE F E E Aac - 6 32 -113.1 139.7 177.5 -129.1 22.3 154.2 5 -3.2 7 -3.0 0 0.0 94 -1.0 13 59
93 A 141 GLU E E E Aa S- 7 0 -86.6 105.8 -176.8 -31.3 83.7 140.7 32 -1.2 0 0.0 0 0.0 0 0.0 12 55
94 A 142 ARG R S e S- 0 0 62.8 167.7 -175.7 -116.4 85.2 78.7 7 -1.9 0 0.0 92 -1.0 0 0.0 12 63
95 A 143 SER S h > T - 0 0 -135.5 -179.2 178.7 -97.7 22.1 138.5 0 0.0 99 -1.6 0 0.0 0 0.0 11 64
96 A 144 VAL V H H > TS+ 0 0 -66.4 -26.0 -179.2 53.4 123.6 37.7 0 0.0 100 -0.7 0 0.0 0 0.0 10 65
97 A 145 TYR Y H H > TS+ 0 0 -79.9 -38.8 179.6 49.2 104.6 30.3 0 0.0 101 -2.9 0 0.0 0 0.0 8 72
98 A 146 SER S H H > >TS+ 0 0 -71.6 -25.5 179.2 69.3 98.9 35.5 0 0.0 102 -2.3 0 0.0 103 -1.5 10 68
99 A 147 ASP D H H < >TS+ 0 0 -55.1 -41.1 -179.3 26.9 115.5 23.6 95 -1.6 104 -2.5 0 0.0 0 0.0 14 63
100 A 148 ARG R H H < >TS+ 0 0 -86.9 -54.8 -176.7 40.3 127.5 20.2 96 -0.7 105 -2.7 0 0.0 0 0.0 11 57
101 A 149 TYR Y H H < 5TS+ 0 0 -76.3 -13.2 178.1 30.2 125.9 51.3 97 -2.9 0 0.0 0 0.0 0 0.0 12 58
102 A 150 ILE I T h X 5TS+ 0 0 -106.1 -68.1 -177.9 13.8 132.6 38.5 98 -2.3 106 -1.4 0 0.0 0 0.0 12 61
103 A 151 PHE F H H > >TS+ 0 0 -59.2 -29.5 178.6 46.1 110.6 35.3 103 -3.8 112 -1.8 0 0.0 113 -1.6 11 52
108 A 156 PHE F H H < X5TS+ 0 0 -75.8 -51.4 -179.5 51.4 110.6 17.5 104 -2.0 111 -2.1 105 -0.6 0 0.0 12 41
109 A 157 GLU E H H < 35TS+ 0 0 -55.8 -32.8 -179.6 47.3 111.7 36.5 105 -2.5 0 0.0 0 0.0 0 0.0 8 37
110 A 158 ASN N T h < 35TS- 0 0 -94.4 10.0 178.2 -106.9 119.9 71.1 106 -2.4 0 0.0 0 0.0 0 0.0 7 37
111 A 159 GLY G T T <5TS+ 0 0 84.1 3.8 179.8 115.1 88.9 61.2 108 -2.1 0 0.0 0 0.0 0 0.0 8 29
112 A 160 SER S S t T - 0 0 -78.7 173.5 -180.0 -101.5 30.6 103.9 0 0.0 118 -2.6 0 0.0 0 0.0 9 30
115 A 163 ASP D H H > TS+ 0 0 -62.8 -39.9 179.6 49.4 124.9 25.2 0 0.0 119 -2.4 0 0.0 0 0.0 7 23
116 A 164 ILE I H H > TS+ 0 0 -64.0 -48.4 -179.3 46.8 112.1 20.1 0 0.0 120 -2.7 0 0.0 0 0.0 7 26
117 A 165 GLU E H H > TS+ 0 0 -61.6 -41.1 -179.8 48.5 113.5 26.4 0 0.0 121 -2.7 0 0.0 0 0.0 9 35
118 A 166 TRP W H H X TS+ 0 0 -64.9 -43.7 -179.6 48.9 112.8 23.9 114 -2.6 122 -2.8 0 0.0 0 0.0 13 39
119 A 167 HIS H H H X TS+ 0 0 -63.7 -47.8 179.1 44.0 113.9 20.5 115 -2.4 123 -2.5 0 0.0 0 0.0 8 30
120 A 168 ILE I H H X TS+ 0 0 -63.0 -47.2 179.6 52.0 113.6 18.6 116 -2.7 124 -2.5 0 0.0 0 0.0 8 28
121 A 169 TYR Y H H X TS+ 0 0 -53.7 -53.9 -179.6 44.3 112.3 17.5 117 -2.7 125 -2.7 0 0.0 0 0.0 11 44
122 A 170 GLN Q H H X TS+ 0 0 -58.8 -42.1 179.1 56.6 109.7 24.8 118 -2.8 126 -2.9 0 0.0 0 0.0 9 44
123 A 171 ASP D H H X TS+ 0 0 -52.7 -51.1 179.6 42.5 112.4 19.6 119 -2.5 127 -1.9 0 0.0 0 0.0 8 31
124 A 172 TRP W H H X TS+ 0 0 -57.4 -59.2 -178.8 49.6 114.7 15.7 120 -2.5 128 -2.8 0 0.0 0 0.0 8 37
125 A 173 HIS H H H X TS+ 0 0 -48.3 -56.7 -180.0 43.5 113.3 24.9 121 -2.7 129 -2.3 0 0.0 0 0.0 10 46
126 A 174 SER S H H X TS+ 0 0 -61.3 -39.5 179.9 52.1 115.0 27.8 122 -2.9 130 -1.1 0 0.0 0 0.0 9 36
127 A 175 PHE F H H X > TS+ 0 0 -62.5 -59.5 -178.7 38.9 113.7 11.7 123 -1.9 131 -2.1 0 0.0 130 -0.6 8 28
128 A 176 LEU L H H X 3 TS+ 0 0 -62.9 -38.4 179.9 54.3 113.4 28.4 124 -2.8 132 -3.3 0 0.0 0 0.0 9 33
129 A 177 LEU L H H < 3 TS+ 0 0 -66.6 -23.7 178.6 49.5 110.2 37.8 125 -2.3 0 0.0 0 0.0 0 0.0 9 40
130 A 178 TRP W H H < < TS+ 0 0 -78.2 -42.6 178.9 45.7 112.6 25.5 126 -1.1 0 0.0 127 -0.6 0 0.0 7 26
131 A 179 GLU E H H < TS+ 0 0 -64.5 -43.2 -178.8 35.2 123.6 23.6 127 -2.1 0 0.0 0 0.0 0 0.0 6 24
132 A 180 PHE F S h X > TS+ 0 0 -93.6 6.0 -179.2 123.6 81.9 68.5 128 -3.3 135 -3.5 0 0.0 136 -1.0 8 30
133 A 181 ALA A H H > > TS+ 0 0 -30.0 -59.5 -177.7 53.1 70.4 36.5 0 0.0 136 -0.9 0 0.0 137 -0.5 9 30
134 A 182 SER S H H 4 3 TS+ 0 0 -62.7 -8.0 -178.8 43.9 113.2 56.8 0 0.0 0 0.0 0 0.0 0 0.0 5 26
135 A 183 ARG R H H 4 < TS+ 0 0 -114.1 -12.7 -178.1 56.3 104.5 52.7 132 -3.5 0 0.0 0 0.0 0 0.0 7 33
136 A 184 ILE I H H < < TS+ 0 0 -100.9 5.2 -178.8 144.9 72.8 69.2 132 -1.0 0 0.0 133 -0.9 0 0.0 10 50
137 A 185 THR T h < T - 0 0 -48.6 139.3 178.7 -164.2 29.3 93.3 133 -0.5 0 0.0 0 0.0 0 0.0 8 46
138 A 186 LEU L - 0 0 -125.6 147.4 -179.0 -157.6 15.3 160.6 0 0.0 0 0.0 0 0.0 0 0.0 10 53
139 A 187 HIS H - 0 0 -100.3 -17.3 179.8 -13.5 69.8 51.9 4 -3.5 0 0.0 0 0.0 0 0.0 10 45
140 A 188 GLY G E E Ab - 5 0 -178.3 159.3 179.6 -121.3 54.4 162.4 4 -1.0 6 -1.5 0 0.0 0 0.0 12 51
141 A 189 PHE F E E Abd - 6 199 -114.7 135.7 176.3 -153.7 10.0 157.3 198 -2.3 200 -3.2 0 0.0 143 -0.8 13 60
142 A 190 ILE I E E Abd - 7 200 -106.1 107.1 -178.3 -160.6 19.5 157.8 6 -2.3 8 -2.8 0 0.0 144 -0.8 12 60
143 A 191 TYR Y E E Abd - 8 201 -95.3 104.9 178.5 -155.7 8.8 143.7 200 -2.7 202 -2.1 141 -0.8 145 -1.6 12 62
144 A 192 LEU L E E Abd - 9 202 -79.8 92.3 -178.2 -166.8 26.4 129.9 8 -2.7 10 -0.6 142 -0.8 0 0.0 15 65
145 A 193 GLN Q E E A d + 0 203 -90.8 135.6 179.5 141.9 21.8 132.7 202 -1.9 204 -2.8 143 -1.6 0 0.0 12 54
146 A 194 ALA A - 0 0 -163.4 154.3 -178.2 -83.4 50.5 166.6 0 0.0 0 0.0 0 0.0 0 0.0 11 47
147 A 195 SER S h > T - 0 0 -65.1 153.5 179.9 -115.5 37.4 102.2 0 0.0 151 -2.5 0 0.0 0 0.0 8 39
148 A 196 PRO P H H > TS+ 0 0 -53.0 -51.2 -179.4 48.8 115.5 22.8 0 0.0 152 -4.1 0 0.0 0 0.0 11 38
149 A 197 GLN Q H H > TS+ 0 0 -61.1 -39.5 178.8 53.4 108.3 27.2 0 0.0 153 -2.8 0 0.0 0 0.0 8 33
150 A 198 VAL V H H > TS+ 0 0 -59.4 -45.6 179.6 42.5 114.9 16.6 0 0.0 154 -2.4 0 0.0 0 0.0 10 37
151 A 199 CYS C H H X TS+ 0 0 -63.3 -49.5 180.0 55.3 110.6 15.5 147 -2.5 155 -4.2 0 0.0 0 0.0 14 49
152 A 200 LEU L H H X TS+ 0 0 -50.9 -38.5 -179.9 49.9 108.7 29.2 148 -4.1 156 -2.1 0 0.0 0 0.0 12 39
153 A 201 LYS K H H X TS+ 0 0 -65.6 -50.8 179.7 41.8 114.7 16.6 149 -2.8 157 -2.3 0 0.0 0 0.0 8 34
154 A 202 ARG R H H X TS+ 0 0 -62.6 -39.1 -179.6 60.1 109.6 26.8 150 -2.4 158 -1.9 0 0.0 0 0.0 11 42
155 A 203 LEU L H H < TS+ 0 0 -53.8 -48.7 -179.1 35.7 114.2 20.7 151 -4.2 0 0.0 0 0.0 0 0.0 12 40
156 A 204 TYR Y H H < TS+ 0 0 -77.3 -26.0 179.4 69.5 105.4 39.9 152 -2.1 0 0.0 0 0.0 0 0.0 8 27
157 A 205 GLN Q H H < TS+ 0 0 -60.2 -36.2 177.6 54.3 100.7 28.5 153 -2.3 0 0.0 0 0.0 0 0.0 6 27
158 A 206 ARG R S h < TS- 0 0 -98.9 133.9 -179.2 -138.7 87.3 148.2 154 -1.9 0 0.0 0 0.0 0 0.0 6 25
159 A 207 ALA A + 0 0 -51.7 -91.1 -179.7 161.0 34.8 18.7 0 0.0 0 0.0 0 0.0 0 0.0 8 19
160 A 208 ARG R t > T - 0 0 61.3 90.5 -179.7 -145.3 33.4 15.5 0 0.0 164 -1.6 0 0.0 0 0.0 6 30
161 A 209 GLU E T T 4 > TS+ 0 0 -45.7 -67.3 -179.1 57.2 93.3 19.4 0 0.0 164 -1.1 0 0.0 0 0.0 5 28
162 A 210 GLU E T T 4 3 TS+ 0 0 -34.2 -47.0 -177.2 45.1 111.8 35.8 0 0.0 0 0.0 0 0.0 0 0.0 8 34
163 A 211 GLU E T T 4 > TS+ 0 0 -75.3 -33.5 -178.5 103.0 78.0 37.4 0 0.0 166 -3.0 0 0.0 165 -1.5 10 38
164 A 212 LYS K T T < < TS+ 0 0 -58.5 91.9 -179.1 50.6 81.7 108.8 160 -1.6 0 0.0 161 -1.1 0 0.0 8 28
165 A 213 GLY G T T 3 TS+ 0 0 160.9 -12.3 179.6 127.0 74.5 84.0 163 -1.5 0 0.0 0 0.0 0 0.0 5 30
166 A 214 ILE I t < T - 0 0 -70.4 123.3 179.9 -147.5 49.5 123.0 163 -3.0 0 0.0 0 0.0 0 0.0 7 41
167 A 215 GLU E h > > T - 0 0 -88.4 165.8 179.5 -109.2 24.8 117.7 0 0.0 171 -1.2 0 0.0 170 -0.6 7 31
168 A 216 LEU L H H > 3 TS+ 0 0 -59.4 -41.2 -179.4 65.1 116.1 24.9 0 0.0 172 -2.4 0 0.0 0 0.0 9 30
169 A 217 ALA A H H > 3 TS+ 0 0 -49.0 -43.2 -179.5 53.0 98.1 30.8 0 0.0 173 -2.1 0 0.0 0 0.0 6 29
170 A 218 TYR Y H H > < TS+ 0 0 -61.4 -46.9 179.5 46.8 109.9 21.9 167 -0.6 174 -2.3 0 0.0 0 0.0 8 44
171 A 219 LEU L H H X TS+ 0 0 -63.8 -35.3 179.3 55.5 109.5 28.7 167 -1.2 175 -2.5 0 0.0 0 0.0 15 43
172 A 220 GLU E H H X TS+ 0 0 -63.2 -39.7 179.4 50.7 107.0 25.8 168 -2.4 176 -2.5 0 0.0 0 0.0 9 36
173 A 221 GLN Q H H X TS+ 0 0 -60.4 -56.8 179.8 44.8 112.0 13.0 169 -2.1 177 -2.3 0 0.0 0 0.0 9 40
174 A 222 LEU L H H X TS+ 0 0 -56.2 -38.3 179.0 55.9 110.6 29.9 170 -2.3 178 -2.3 0 0.0 0 0.0 12 51
175 A 223 HIS H H H X TS+ 0 0 -59.3 -48.8 179.4 51.4 106.2 15.6 171 -2.5 179 -2.8 0 0.0 0 0.0 12 53
176 A 224 GLY G H H X TS+ 0 0 -52.2 -51.4 -179.4 52.6 107.1 20.3 172 -2.5 180 -3.2 0 0.0 0 0.0 8 44
177 A 225 GLN Q H H X TS+ 0 0 -52.8 -47.3 -179.8 46.7 111.2 24.5 173 -2.3 181 -2.1 0 0.0 0 0.0 12 45
178 A 226 HIS H H H X >TS+ 0 0 -61.8 -47.7 -179.9 47.2 113.8 20.5 174 -2.3 182 -2.8 0 0.0 183 -0.7 13 54
179 A 227 GLU E H H X >TS+ 0 0 -60.5 -43.0 -179.5 50.6 112.0 23.8 175 -2.8 184 -2.5 0 0.0 183 -1.3 10 42
180 A 228 ALA A H H < 5TS+ 0 0 -63.4 -37.8 -178.8 32.9 121.4 29.4 176 -3.2 186 -3.0 0 0.0 187 -0.9 11 35
181 A 229 TRP W H H < 5TS+ 0 0 -85.7 -54.1 -177.7 30.4 128.1 20.0 177 -2.1 0 0.0 0 0.0 0 0.0 11 50
182 A 230 LEU L H H < 5TS+ 0 0 -82.4 -22.1 -178.8 21.9 133.3 43.5 178 -2.8 0 0.0 0 0.0 0 0.0 9 48
183 A 231 ILE I T h < T - 0 0 -139.8 118.8 -178.8 -149.7 63.9 163.8 0 0.0 195 -1.0 0 0.0 0 0.0 6 36
192 A 240 GLU E T T 4 TS+ 0 0 -52.9 -39.0 -180.0 53.9 99.9 31.5 0 0.0 0 0.0 0 0.0 0 0.0 6 25
193 A 241 ALA A T g 4 > TS+ 0 0 -60.1 -56.2 -179.4 54.6 102.4 14.5 0 0.0 196 -0.7 0 0.0 0 0.0 7 32
194 A 242 LEU L G G 4 > TS+ 0 0 -50.7 -24.5 -178.9 90.7 88.7 44.1 0 0.0 197 -0.7 0 0.0 0 0.0 8 44
195 A 243 MET M G G < 3 TS+ 0 0 -39.4 -71.2 -178.3 14.6 98.6 26.0 191 -1.0 197 -0.6 0 0.0 0 0.0 7 28
196 A 244 ASN N G G < TS+ 0 0 -116.7 82.7 178.4 149.8 79.7 135.0 193 -0.7 0 0.0 0 0.0 0 0.0 5 27
197 A 245 ILE I g < T - 0 0 -112.1 141.9 179.9 -102.9 51.1 154.0 194 -0.7 0 0.0 195 -0.6 0 0.0 10 39
198 A 246 PRO P e - 0 0 -58.5 147.5 179.0 -161.1 34.2 104.7 0 0.0 141 -2.3 0 0.0 0 0.0 7 38
199 A 247 VAL V E E Ad - 141 0 -137.6 115.7 178.2 -156.0 8.2 163.9 0 0.0 201 -0.7 0 0.0 0 0.0 9 47
200 A 248 LEU L E E Ad - 142 0 -90.7 117.1 179.5 -153.0 14.7 145.8 141 -3.2 143 -2.7 0 0.0 202 -0.8 10 45
201 A 249 VAL V E E Ad - 143 0 -96.4 111.7 179.5 -172.8 11.9 145.2 199 -0.7 203 -0.6 0 0.0 0 0.0 8 44
202 A 250 LEU L E E Ad - 144 0 -104.5 120.3 179.7 -143.1 16.9 154.6 143 -2.1 145 -1.9 200 -0.8 204 -0.9 9 49
203 A 251 ASP D E E Ad + 145 0 -84.9 109.7 -179.5 167.8 27.5 136.2 201 -0.6 0 0.0 0 0.0 0 0.0 8 44
204 A 252 VAL V e + 0 0 -116.8 45.2 178.0 119.6 34.1 103.7 145 -2.8 0 0.0 202 -0.9 0 0.0 10 49
205 A 253 ASN N + 0 0 -73.3 -31.0 179.9 68.3 69.1 35.7 0 0.0 207 -0.6 0 0.0 0 0.0 8 37
206 A 254 ASP D S S S- 0 0 -94.5 121.8 -178.2 -102.7 106.7 145.5 0 0.0 208 -0.5 0 0.0 0 0.0 5 33
207 A 255 ASP D t > > T + 0 0 -47.1 94.2 179.3 173.7 43.2 99.8 205 -0.6 211 -0.9 0 0.0 210 -0.8 7 38
208 A 256 PHE F T T 4 3 T + 0 0 -79.5 -8.0 -179.4 99.8 57.7 58.5 206 -0.5 0 0.0 0 0.0 0 0.0 9 36
209 A 257 SER S T T 4 3 TS+ 0 0 -48.8 -31.0 -178.3 9.0 102.1 38.6 0 0.0 0 0.0 0 0.0 0 0.0 7 38
210 A 258 GLU E T T 4 < TS+ 0 0 -123.5 -33.4 -178.9 97.3 98.9 45.5 207 -0.8 212 -1.2 0 0.0 0 0.0 6 23
211 A 259 GLU E h X > T - 0 0 -68.7 96.1 -179.1 -162.9 52.7 119.1 207 -0.9 215 -1.7 0 0.0 214 -0.8 8 20
212 A 260 VAL V H H > 3 TS+ 0 0 -54.0 -15.5 179.3 65.3 85.6 50.5 210 -1.2 216 -1.4 0 0.0 0 0.0 7 22
213 A 261 THR T H H > 3 TS+ 0 0 -71.7 -53.0 -179.1 40.2 104.9 15.9 0 0.0 217 -1.2 0 0.0 0 0.0 6 18
214 A 262 LYS K H H > < TS+ 0 0 -66.5 -32.1 179.6 59.3 110.8 36.2 211 -0.8 218 -1.7 0 0.0 0 0.0 8 27
215 A 263 GLN Q H H X TS+ 0 0 -62.3 -49.6 179.7 43.3 108.4 18.5 211 -1.7 219 -2.5 0 0.0 0 0.0 12 35
216 A 264 GLU E H H X TS+ 0 0 -64.1 -27.5 -179.4 54.8 113.8 38.5 212 -1.4 220 -0.8 0 0.0 0 0.0 8 31
217 A 265 ASP D H H X TS+ 0 0 -76.8 -29.2 179.2 45.7 109.4 40.1 213 -1.2 221 -1.2 0 0.0 0 0.0 8 30
218 A 266 LEU L H H X TS+ 0 0 -78.1 -55.6 179.9 51.5 109.7 16.8 214 -1.7 222 -2.6 0 0.0 0 0.0 9 44
219 A 267 MET M H H X TS+ 0 0 -52.0 -28.8 -179.8 58.0 107.1 38.1 215 -2.5 223 -2.7 0 0.0 0 0.0 10 43
220 A 268 ARG R H H X TS+ 0 0 -67.9 -50.4 179.7 43.9 107.2 15.5 216 -0.8 224 -2.4 0 0.0 0 0.0 8 28
221 A 269 GLU E H H X TS+ 0 0 -60.5 -39.6 179.4 52.6 114.1 27.8 217 -1.2 225 -2.3 0 0.0 0 0.0 8 36
222 A 270 VAL V H H X TS+ 0 0 -60.2 -53.4 -179.3 47.3 109.5 14.9 218 -2.6 226 -3.0 0 0.0 0 0.0 9 49
223 A 271 ASN N H H X TS+ 0 0 -55.8 -44.4 179.3 49.5 112.4 27.0 219 -2.7 227 -2.3 0 0.0 0 0.0 8 41
224 A 272 THR T H H X TS+ 0 0 -60.9 -43.6 -179.5 46.5 114.3 24.3 220 -2.4 228 -0.9 0 0.0 0 0.0 8 28
225 A 273 PHE F H H < > TS+ 0 0 -63.9 -52.3 -179.6 46.9 113.1 19.9 221 -2.3 228 -0.6 0 0.0 0 0.0 9 37
226 A 274 VAL V H H < > TS+ 0 0 -58.8 -45.2 -179.0 55.7 108.2 26.8 222 -3.0 229 -1.1 0 0.0 0 0.0 8 43
227 A 275 LYS K H H < 3 TS+ 0 0 -63.0 -26.1 -179.8 57.5 101.8 40.4 223 -2.3 0 0.0 0 0.0 0 0.0 6 32
228 A 276 ASN N T h < < T 0 0 -98.0 37.5 179.4 999.9 999.9 96.1 224 -0.9 0 0.0 225 -0.6 0 0.0 5 24
229 A 277 LEU L t < T 0 0 -114.5 999.9 999.9 999.9 999.9 159.5 226 -1.1 0 0.0 0 0.0 0 0.0 7 31
1jagA.pdb
1JAG TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEEE TTSSHHHHHHHHHHH TTSEEE GGGTS HHHHHHHSHHHHHHHHHHHHHHHHHHHHHS HHHHS SS EEEEES HHHHH Kabs/Sand
chirality --+---+---+-+++++++++++++++------++++++- -++++++++++++++++++++++++++++++----+++++-+---------+++++ chirality
bends SSSSSSSSSSSSSSS SSS SSSSS SSSSSSSSSSSSSSSSSSSSSSSSSSSSSS SSSSS SS SS SSSSS bends
turns TTTTTTTTTTTTTTTTTTTT TTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTT TTTTTT turns
5-turns >>> 5-turns
3-turns >33< >33< >>3<< >33< >33< >33< >33< 3-turns
bridge-2 bbbbb ccc bridge-2
bridge-1 aaaaa ccc aaaaa bridge-1
sheets AAAAAAA AAA AAAAA sheets
4-turns >>>>XXXXX<<<< >444< >>>>X<<44XX>>XXXXXXXXXXX<<<< >>44<< >>>><< 4-turns
summary EEEEEEEeTTthHHHHHHHHHHHhTTtEEE gGGGgt hHHHHHHHhHHHHHHHHHHHHHHHHHHHHHh hHHHHh SSeEEEEEehHHHHH summary
sequence GPRRLSIEGNIAVGKSTFVKLLTKTYPEWHVATEPVATWQNIQLGNLLDMMYREPARWSYTFQTFSFLSRLKVQLEPFPEKLLQARKPVQIFERSVYSDR sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HTHHHHHHHTTSS HHHHHHHHHHHHHHHHHSHHHH EEEEEE HHHHHHHHHHS TTTTT HHHHHHHHHHHHHHHTS S TTGGG EE Kabs/Sand
chirality +++++++++-++--++++++++++++++++++++++--------+--++++++++++-+-+++++--++++++++++++++++-++---+-+++++---- chirality
bends SSSSSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSS SSSSS SSSSSSSSSSSSSSSSS S SSSSS bends
turns TTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTT turns
5-turns 55<<< >5555< >>555<< 5-turns
3-turns >33X33< >33< >>3<< >3><3<>33< >>3<< 3-turns
bridge-2 ddddd bridge-2
bridge-1 bbbbb dd bridge-1
sheets AAAAAA AA sheets
4-turns >>X<<<< >>>>XXXXXXXXXXX<<44<< >>>>XXXX<<<< >444< >>>>XXXXXXXXX<<<< >444< 4-turns
summary HhHHHHHHHhTtShHHHHHHHHHHHHHHHHHhHHHHh EEEEEE hHHHHHHHHHHh tTTTTTthHHHHHHHHHHHHHHHht S tTgGGGgeEE summary
sequence YIFAKNLFENGSLSDIEWHIYQDWHSFLLWEFASRITLHGFIYLQASPQVCLKRLYQRAREEEKGIELAYLEQLHGQHEAWLIHKTTKLHFEALMNIPVL sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand EEE S TTT HHHHHHHHHHHHHHHHT Kabs/Sand
chirality --+++-++++-++++++++++++++++ chirality
bends S SS SSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33<>33< >>3<< 3-turns
bridge-2 bridge-2
bridge-1 ddd bridge-1
sheets AAA sheets
4-turns >444X>>>XXXXXXXXXX<<<< 4-turns
summary EEEe StTTThHHHHHHHHHHHHHHHHht summary
sequence VLDVNDDFSEEVTKQEDLMREVNTFVKNL sequence
210 220
Messages
chain break between 43(A 79 ) and 44(A 92 )