Secondary structure calculation program - copyright by David Keith Smith, 1989
1jkxA.pdb
1JKX TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 209
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 1 MET M e 0 0 999.9 99.5 -179.5 999.9 999.9 999.9 0 0.0 29 -2.4 0 0.0 3 -0.6 9 39
2 A 2 ASN N E E Aa - 29 0 -95.7 122.6 179.4 -167.8 999.9 143.9 0 0.0 81 -3.1 0 0.0 82 -1.5 12 43
3 A 3 ILE I E E Aab - 30 82 -110.4 136.4 176.4 -168.9 6.7 153.1 29 -2.9 31 -2.6 1 -0.6 32 -1.0 14 60
4 A 4 VAL V E E Aab - 32 83 -123.4 124.2 -178.1 -158.2 12.6 175.2 82 -1.8 84 -3.0 0 0.0 0 0.0 15 63
5 A 5 VAL V E E Aab - 33 84 -109.4 134.4 178.0 -155.4 4.7 153.9 32 -2.1 34 -2.5 0 0.0 0 0.0 13 76
6 A 6 LEU L E E Aab + 34 85 -107.4 130.1 -179.3 167.9 23.2 156.7 84 -3.1 86 -3.1 0 0.0 0 0.0 13 73
7 A 7 ILE I E E Aa - 35 0 -135.2 169.8 177.4 -170.6 31.8 149.5 34 -3.1 36 -0.9 0 0.0 0 0.0 17 58
8 A 8 SER S S S S- 0 0 -134.5 -15.6 -177.5 -4.6 72.7 62.4 0 0.0 0 0.0 0 0.0 0 0.0 14 44
9 A 9 GLY G S S S+ 0 0 -142.9 -127.1 -176.4 2.9 110.2 99.6 0 0.0 42 -2.5 0 0.0 0 0.0 12 37
10 A 10 ASN N - 0 0 -47.6 -48.7 179.6 -146.8 65.6 33.5 0 0.0 0 0.0 0 0.0 0 0.0 7 39
11 A 11 GLY G h > T + 0 0 86.7 21.5 179.3 141.1 48.0 44.2 0 0.0 15 -2.5 0 0.0 0 0.0 15 51
12 A 12 SER S H H > TS+ 0 0 -65.5 -32.3 178.9 47.4 79.5 29.6 0 0.0 16 -1.8 0 0.0 0 0.0 8 46
13 A 13 ASN N H H > TS+ 0 0 -72.6 -42.9 176.2 52.7 109.6 22.5 0 0.0 17 -1.9 0 0.0 0 0.0 12 61
14 A 14 LEU L H H > TS+ 0 0 -54.4 -43.5 -179.5 52.0 108.9 24.2 0 0.0 18 -2.8 0 0.0 0 0.0 11 65
15 A 15 GLN Q H H X TS+ 0 0 -61.3 -43.5 179.9 52.0 105.7 24.6 11 -2.5 19 -3.1 0 0.0 0 0.0 10 56
16 A 16 ALA A H H X TS+ 0 0 -61.7 -34.2 179.3 48.6 111.9 30.7 12 -1.8 20 -2.0 0 0.0 0 0.0 11 49
17 A 17 ILE I H H X TS+ 0 0 -71.0 -48.7 178.1 48.0 111.2 18.3 13 -1.9 21 -2.0 0 0.0 0 0.0 13 62
18 A 18 ILE I H H X TS+ 0 0 -55.9 -46.7 -179.4 50.3 112.7 21.4 14 -2.8 22 -2.1 0 0.0 0 0.0 10 57
19 A 19 ASP D H H X TS+ 0 0 -59.7 -42.7 -179.2 50.2 109.2 25.2 15 -3.1 23 -1.7 0 0.0 0 0.0 8 38
20 A 20 ALA A H H < >TS+ 0 0 -68.5 -29.9 177.6 51.7 109.2 35.8 16 -2.0 26 -2.0 0 0.0 25 -1.9 11 39
21 A 21 CYS C H H < >5TS+ 0 0 -71.7 -37.4 -179.0 53.8 107.5 27.0 17 -2.0 24 -0.7 0 0.0 0 0.0 13 43
22 A 22 LYS K H H < 35TS+ 0 0 -64.6 -37.3 179.4 43.8 111.0 28.9 18 -2.1 0 0.0 0 0.0 0 0.0 9 30
23 A 23 THR T T h < 35TS- 0 0 -83.0 -5.5 -177.7 -121.4 113.5 59.6 19 -1.7 0 0.0 0 0.0 0 0.0 7 21
24 A 24 ASN N T T <5TS+ 0 0 70.8 18.8 176.3 127.4 78.8 47.7 21 -0.7 0 0.0 0 0.0 0 0.0 8 27
25 A 25 LYS K S t T - 0 0 -129.7 120.5 -178.5 -155.2 68.2 168.2 0 0.0 40 -1.4 0 0.0 0 0.0 10 37
38 A 38 ALA A T T 3 TS+ 0 0 -62.7 -31.7 -178.7 53.7 94.7 36.0 0 0.0 0 0.0 0 0.0 0 0.0 8 32
39 A 39 ASP D T T 3 TS+ 0 0 -86.8 4.1 -179.7 132.1 74.1 66.7 0 0.0 0 0.0 0 0.0 0 0.0 6 29
40 A 40 ALA A h > X T - 0 0 -58.5 127.1 179.4 -145.6 53.8 110.5 37 -1.4 43 -1.4 0 0.0 44 -0.6 13 36
41 A 41 PHE F H H > 3 TS+ 0 0 -66.1 -21.0 179.3 74.6 95.1 40.9 0 0.0 45 -2.0 0 0.0 0 0.0 9 34
42 A 42 GLY G H H > 3 TS+ 0 0 -60.4 -29.3 178.7 58.4 88.9 35.1 9 -2.5 46 -2.0 0 0.0 0 0.0 14 46
43 A 43 LEU L H H > < TS+ 0 0 -67.3 -36.0 178.8 49.9 105.1 28.6 40 -1.4 47 -2.6 0 0.0 0 0.0 14 45
44 A 44 GLU E H H X TS+ 0 0 -68.5 -40.4 178.4 53.6 107.1 25.3 40 -0.6 48 -2.7 0 0.0 0 0.0 8 35
45 A 45 ARG R H H X TS+ 0 0 -58.5 -42.1 -179.4 45.7 112.7 23.1 41 -2.0 49 -1.0 0 0.0 0 0.0 10 39
46 A 46 ALA A H H < >>TS+ 0 0 -66.8 -46.7 -179.7 50.9 111.0 21.3 42 -2.0 51 -2.8 0 0.0 49 -0.6 12 46
47 A 47 ARG R H H < >5TS+ 0 0 -58.9 -41.7 179.0 51.9 108.7 26.2 43 -2.6 50 -1.3 0 0.0 0 0.0 10 30
48 A 48 GLN Q H H < 35TS+ 0 0 -66.3 -25.1 179.6 51.3 108.9 39.5 44 -2.7 0 0.0 0 0.0 0 0.0 7 25
49 A 49 ALA A T h < <5TS- 0 0 -90.0 -1.3 179.4 -112.9 118.8 63.2 45 -1.0 0 0.0 46 -0.6 0 0.0 6 31
50 A 50 GLY G T T <5T + 0 0 75.1 28.7 -179.4 148.6 67.0 37.6 47 -1.3 0 0.0 0 0.0 0 0.0 6 25
51 A 51 ILE I t T - 0 0 -90.5 134.2 -178.7 -133.4 17.3 138.5 55 -0.5 60 -1.9 0 0.0 0 0.0 9 36
58 A 58 ALA A G G > TS+ 0 0 -52.5 -44.2 -179.3 62.7 101.9 31.0 0 0.0 61 -2.3 0 0.0 0 0.0 7 30
59 A 59 SER S G G 3 TS+ 0 0 -60.8 -11.3 -179.8 66.4 92.7 53.2 0 0.0 0 0.0 0 0.0 0 0.0 5 20
60 A 60 ALA A G G < TS+ 0 0 -89.0 -1.6 -179.7 61.1 99.0 61.9 57 -1.9 0 0.0 0 0.0 0 0.0 6 21
61 A 61 PHE F g < T - 0 0 -126.1 147.1 -179.0 -149.6 67.6 160.3 58 -2.3 0 0.0 0 0.0 0 0.0 9 20
62 A 62 ASP D S S S+ 0 0 -97.8 8.5 178.9 22.6 81.6 70.9 0 0.0 0 0.0 0 0.0 0 0.0 7 15
63 A 63 SER S S h > TS- 0 0 -167.4 152.5 179.6 -118.2 72.6 164.8 0 0.0 67 -2.0 0 0.0 0 0.0 6 22
64 A 64 ARG R H H > TS+ 0 0 -63.5 -31.2 180.0 56.7 116.9 31.9 0 0.0 68 -2.2 0 0.0 0 0.0 8 26
65 A 65 GLU E H H > TS+ 0 0 -66.2 -43.8 -179.6 46.7 106.5 23.1 0 0.0 69 -1.7 0 0.0 0 0.0 7 27
66 A 66 ALA A H H > TS+ 0 0 -65.3 -38.5 179.9 54.7 110.3 27.9 0 0.0 70 -2.1 0 0.0 0 0.0 9 26
67 A 67 TYR Y H H X TS+ 0 0 -59.9 -52.7 -179.7 42.6 111.3 17.1 63 -2.0 71 -2.4 0 0.0 0 0.0 12 34
68 A 68 ASP D H H X TS+ 0 0 -66.8 -26.8 179.2 60.7 108.5 37.6 64 -2.2 72 -2.7 0 0.0 0 0.0 12 40
69 A 69 ARG R H H X TS+ 0 0 -64.2 -47.2 179.3 39.7 110.8 18.3 65 -1.7 73 -2.1 0 0.0 0 0.0 9 33
70 A 70 GLU E H H X TS+ 0 0 -68.1 -38.8 179.9 55.1 113.7 27.6 66 -2.1 74 -2.8 0 0.0 0 0.0 8 33
71 A 71 LEU L H H X TS+ 0 0 -60.4 -46.3 178.7 45.2 110.3 21.4 67 -2.4 75 -2.9 0 0.0 0 0.0 9 53
72 A 72 ILE I H H X TS+ 0 0 -62.2 -43.7 -179.7 52.9 112.6 23.6 68 -2.7 76 -2.5 0 0.0 0 0.0 10 46
73 A 73 HIS H H H < TS+ 0 0 -58.5 -47.3 -179.5 39.7 114.8 22.9 69 -2.1 0 0.0 0 0.0 0 0.0 8 28
74 A 74 GLU E H H < > TS+ 0 0 -72.0 -43.5 179.3 51.4 114.6 24.3 70 -2.8 77 -1.0 0 0.0 0 0.0 8 34
75 A 75 ILE I H H < > TS+ 0 0 -59.6 -45.7 -179.0 58.5 104.2 21.6 71 -2.9 78 -2.2 0 0.0 0 0.0 11 45
76 A 76 ASP D G h < > TS+ 0 0 -60.0 -19.1 178.4 76.4 86.3 45.5 72 -2.5 79 -1.7 0 0.0 0 0.0 8 38
77 A 77 MET M G G < TS+ 0 0 -61.9 -22.8 179.8 48.4 97.8 38.1 74 -1.0 0 0.0 0 0.0 0 0.0 6 29
78 A 78 TYR Y G G < TS- 0 0 -96.4 2.5 179.8 -133.8 104.2 66.2 75 -2.2 0 0.0 0 0.0 0 0.0 10 33
79 A 79 ALA A g < T - 0 0 43.3 61.8 -179.8 -153.7 30.1 20.2 76 -1.7 0 0.0 0 0.0 0 0.0 7 30
80 A 80 PRO P - 0 0 -67.2 144.3 176.0 -164.4 25.5 109.7 0 0.0 0 0.0 0 0.0 0 0.0 12 42
81 A 81 ASP D S S S+ 0 0 -96.0 -20.1 178.7 16.1 86.7 53.3 2 -3.1 0 0.0 0 0.0 0 0.0 8 45
82 A 82 VAL V E E Ab - 3 0 -153.9 137.5 178.6 -150.8 66.9 168.0 2 -1.5 4 -1.8 0 0.0 84 -0.5 11 62
83 A 83 VAL V E E Abd - 4 104 -111.9 124.0 -176.1 -158.8 19.5 165.4 103 -3.4 105 -2.8 0 0.0 85 -0.5 13 64
84 A 84 VAL V E E Abd - 5 105 -112.5 119.2 177.6 -154.4 10.1 155.6 4 -3.0 6 -3.1 82 -0.5 86 -0.7 11 77
85 A 85 LEU L E E Abd + 6 106 -89.6 117.8 -178.7 173.1 20.4 144.2 105 -2.7 107 -0.6 83 -0.5 0 0.0 12 69
86 A 86 ALA A S e S- 0 0 -129.3 81.4 -178.3 -27.8 77.3 136.1 6 -3.1 0 0.0 84 -0.7 0 0.0 13 65
87 A 87 GLY G S S S+ 0 0 83.7 23.6 179.0 160.1 86.7 42.3 0 0.0 89 -0.8 0 0.0 0 0.0 11 56
88 A 88 PHE F - 0 0 -81.4 114.3 -176.2 -167.6 21.4 136.6 0 0.0 0 0.0 0 0.0 0 0.0 11 52
89 A 89 MET M + 0 0 -101.3 43.9 178.9 91.2 52.0 102.2 87 -0.8 0 0.0 0 0.0 0 0.0 6 41
90 A 90 ARG R S S S- 0 0 -138.1 128.4 179.7 -112.2 79.1 174.4 0 0.0 0 0.0 0 0.0 0 0.0 5 43
91 A 91 ILE I - 0 0 -59.8 133.6 178.7 -139.7 28.8 110.1 0 0.0 0 0.0 0 0.0 0 0.0 4 47
92 A 92 LEU L - 0 0 -98.6 133.0 -178.2 -117.0 22.0 146.8 0 0.0 0 0.0 0 0.0 0 0.0 7 51
93 A 93 SER S h > T - 0 0 -66.3 160.2 179.5 -108.6 22.9 99.0 0 0.0 97 -2.4 0 0.0 0 0.0 9 32
94 A 94 PRO P H H > TS+ 0 0 -57.1 -35.3 179.5 58.2 120.7 29.5 0 0.0 98 -2.7 0 0.0 0 0.0 7 31
95 A 95 ALA A H H > TS+ 0 0 -62.0 -39.0 179.5 46.3 107.7 27.0 0 0.0 99 -2.0 0 0.0 0 0.0 7 29
96 A 96 PHE F H H > TS+ 0 0 -68.3 -46.4 -179.6 50.1 112.1 20.4 0 0.0 100 -1.5 0 0.0 0 0.0 11 44
97 A 97 VAL V H H < TS+ 0 0 -58.9 -42.3 179.9 47.4 112.4 25.9 93 -2.4 0 0.0 0 0.0 0 0.0 13 46
98 A 98 SER S H H < > TS+ 0 0 -66.4 -41.2 -179.2 57.7 106.4 26.2 94 -2.7 101 -1.7 0 0.0 0 0.0 9 34
99 A 99 HIS H H H < 3 TS+ 0 0 -59.4 -34.6 180.0 33.5 117.2 34.2 95 -2.0 0 0.0 0 0.0 0 0.0 7 35
100 A 100 TYR Y T h < > TS+ 0 0 -112.1 30.5 -179.8 161.0 85.4 92.4 96 -1.5 103 -2.3 0 0.0 0 0.0 9 47
101 A 101 ALA A T T < TS+ 0 0 -55.5 127.5 179.0 9.6 71.1 106.0 98 -1.7 0 0.0 0 0.0 0 0.0 9 40
102 A 102 GLY G T T 3 TS+ 0 0 84.5 -6.2 179.7 65.0 124.3 67.8 0 0.0 0 0.0 0 0.0 0 0.0 10 48
103 A 103 ARG R S e < TS+ 0 0 -135.6 25.1 178.7 98.8 74.1 86.6 100 -2.3 83 -3.4 0 0.0 105 -0.5 10 59
104 A 104 LEU L E E Ad - 83 0 -118.1 120.0 -179.4 -174.7 49.8 166.6 0 0.0 139 -2.5 0 0.0 0 0.0 13 63
105 A 105 LEU L E E AdE - 84 138 -114.6 153.5 178.5 -176.5 4.4 145.3 83 -2.8 85 -2.7 103 -0.5 0 0.0 12 72
106 A 106 ASN N E E AdE - 85 137 -144.1 154.9 176.5 -144.6 16.9 166.6 137 -2.0 137 -2.4 0 0.0 0 0.0 11 67
107 A 107 ILE I E E A E - 0 136 -124.4 129.7 -177.9 -168.3 15.3 173.3 85 -0.6 0 0.0 0 0.0 0 0.0 13 71
108 A 108 HIS H E E A E - 0 135 -122.2 124.5 -178.9 -132.3 22.6 167.8 135 -3.1 135 -3.0 0 0.0 110 -2.3 10 66
109 A 109 PRO P S S S+ 0 0 -75.0 59.0 176.9 67.9 77.0 107.4 0 0.0 0 0.0 0 0.0 0 0.0 10 61
110 A 110 SER S S S S- 0 0 -162.9 163.5 177.6 -97.0 91.4 166.8 108 -2.3 112 -1.5 0 0.0 0 0.0 13 56
111 A 111 LEU L t > T - 0 0 -88.3 84.1 179.8 -112.6 69.2 134.3 0 0.0 114 -1.9 0 0.0 0 0.0 13 56
112 A 112 LEU L T T 3 TS+ 0 0 -53.7 149.9 0.2 39.2 100.1 102.3 110 -1.5 0 0.0 0 0.0 0 0.0 10 45
113 A 113 PRO P T T 3 TS+ 0 0 -73.7 3.2 179.8 80.3 109.5 170.2 0 0.0 0 0.0 0 0.0 0 0.0 6 37
114 A 114 LYS K S t < TS+ 0 0 -74.3 144.8 179.6 1.6 105.4 118.1 111 -1.9 0 0.0 0 0.0 0 0.0 6 39
115 A 115 TYR Y + 0 0 45.2 60.1 -179.9 173.7 69.6 25.9 0 0.0 0 0.0 0 0.0 0 0.0 10 34
116 A 116 PRO P + 0 0 -70.4 -9.3 -178.4 55.2 59.9 54.1 0 0.0 0 0.0 0 0.0 0 0.0 10 36
117 A 117 GLY G S S S- 0 0 -99.1 -138.0 -178.9 -45.4 98.5 73.1 0 0.0 0 0.0 0 0.0 0 0.0 5 30
118 A 118 LEU L S S S+ 0 0 -95.5 169.8 178.1 33.3 105.5 115.3 0 0.0 0 0.0 0 0.0 0 0.0 5 31
119 A 119 HIS H h > T + 0 0 53.2 46.6 -179.0 162.1 64.5 29.8 0 0.0 123 -2.1 0 0.0 0 0.0 6 29
120 A 120 THR T H H > TS+ 0 0 -62.4 -44.8 -179.5 48.0 71.2 26.4 0 0.0 124 -2.2 0 0.0 0 0.0 11 43
121 A 121 HIS H H H > TS+ 0 0 -63.8 -42.8 179.0 52.6 110.6 23.4 0 0.0 125 -2.3 0 0.0 0 0.0 12 45
122 A 122 ARG R H H > TS+ 0 0 -57.0 -47.8 -179.4 46.5 111.6 21.7 0 0.0 126 -2.6 0 0.0 0 0.0 8 37
123 A 123 GLN Q H H X TS+ 0 0 -64.4 -39.6 179.9 53.4 109.6 30.3 119 -2.1 127 -1.9 0 0.0 0 0.0 9 35
124 A 124 ALA A H H < >TS+ 0 0 -61.7 -48.0 -179.8 41.4 114.3 20.0 120 -2.2 129 -2.5 0 0.0 0 0.0 10 43
125 A 125 LEU L H H < >5TS+ 0 0 -66.0 -50.0 -179.2 48.8 115.3 19.6 121 -2.3 128 -1.6 0 0.0 0 0.0 11 36
126 A 126 GLU E H H < 35TS+ 0 0 -63.1 -30.9 178.6 49.2 111.7 36.6 122 -2.6 0 0.0 0 0.0 0 0.0 7 28
127 A 127 ASN N T h < 35TS- 0 0 -88.0 3.4 178.9 -123.4 112.2 66.0 123 -1.9 0 0.0 0 0.0 0 0.0 6 25
128 A 128 GLY G T T <5T - 0 0 61.2 35.7 179.7 -175.2 40.7 35.0 125 -1.6 0 0.0 0 0.0 0 0.0 6 25
129 A 129 ASP D t TS- 0 0 -61.3 158.4 -178.9 -113.4 78.4 100.4 0 0.0 145 -1.1 0 0.0 0 0.0 6 33
143 A 143 LEU L T T 3 TS+ 0 0 -66.3 -28.5 179.9 51.4 117.0 38.0 0 0.0 0 0.0 0 0.0 0 0.0 5 25
144 A 144 ASP D T T 3 TS- 0 0 -88.0 -1.0 178.5 -111.7 117.6 62.4 0 0.0 0 0.0 0 0.0 0 0.0 6 37
145 A 145 GLY G t < T - 0 0 93.5 -14.5 179.9 -59.0 65.7 75.6 142 -1.1 140 -2.1 0 0.0 0 0.0 10 50
146 A 146 GLY G S S S- 0 0 125.9 163.2 -179.6 -39.3 74.9 118.3 0 0.0 0 0.0 0 0.0 0 0.0 13 50
147 A 147 PRO P e - 0 0 -65.2 131.2 179.1 -121.5 56.9 111.3 0 0.0 138 -2.4 0 0.0 0 0.0 13 50
148 A 148 VAL V E E AF - 137 0 -74.3 137.7 -179.0 -174.8 24.8 120.5 205 -0.6 0 0.0 0 0.0 0 0.0 15 61
149 A 149 ILE I E E A* - 0 0 -100.0 -44.4 -179.0 -8.7 64.7 34.5 136 -3.1 208 -2.7 0 0.0 0 0.0 14 62
150 A 150 LEU L E E AF - 136 0 -159.1 141.5 178.2 -162.7 56.7 167.6 136 -1.4 136 -2.8 0 0.0 0 0.0 13 57
151 A 151 GLN Q E E AF - 135 0 -124.3 157.8 176.8 -158.5 4.1 152.8 0 0.0 0 0.0 0 0.0 0 0.0 14 51
152 A 152 ALA A E E AF - 134 0 -134.3 133.8 179.9 -153.7 12.4 176.6 134 -2.1 134 -2.2 0 0.0 0 0.0 11 45
153 A 153 LYS K E E AF - 133 0 -109.4 152.6 177.8 -169.7 7.9 143.0 0 0.0 0 0.0 0 0.0 0 0.0 11 46
154 A 154 VAL V E E AF - 132 0 -137.3 146.6 179.6 -112.7 25.6 170.0 132 -2.8 132 -2.4 0 0.0 0 0.0 9 42
155 A 155 PRO P E E AF - 131 0 -77.9 155.7 178.3 -146.4 22.0 116.4 0 0.0 0 0.0 0 0.0 0 0.0 7 35
156 A 156 VAL V e - 0 0 -124.3 124.4 -179.7 -166.2 15.5 173.0 130 -2.0 0 0.0 0 0.0 0 0.0 11 37
157 A 157 PHE F t > T - 0 0 -112.0 155.7 -178.4 -104.8 33.2 142.3 0 0.0 160 -1.6 0 0.0 0 0.0 6 28
158 A 158 ALA A T T 3 TS+ 0 0 -41.6 -53.4 -178.3 46.1 116.0 32.2 0 0.0 0 0.0 0 0.0 0 0.0 4 22
159 A 159 GLY G T T 3 TS+ 0 0 -72.6 -12.9 -178.5 121.3 83.5 51.0 0 0.0 0 0.0 0 0.0 0 0.0 4 19
160 A 160 ASP D t < T - 0 0 -56.9 138.1 178.3 -149.2 50.1 101.4 157 -1.6 0 0.0 0 0.0 0 0.0 9 27
161 A 161 SER S h > T - 0 0 -97.7 170.6 179.6 -101.9 32.0 121.2 0 0.0 165 -2.3 0 0.0 0 0.0 7 29
162 A 162 GLU E H H > TS+ 0 0 -61.8 -39.3 179.4 49.9 126.4 25.2 0 0.0 166 -2.6 0 0.0 0 0.0 9 34
163 A 163 ASP D H H > TS+ 0 0 -65.9 -37.5 179.0 54.3 107.6 28.0 0 0.0 167 -2.5 0 0.0 0 0.0 7 28
164 A 164 ASP D H H > TS+ 0 0 -58.4 -51.7 -179.4 40.6 113.9 18.3 0 0.0 168 -2.0 0 0.0 0 0.0 8 29
165 A 165 ILE I H H X TS+ 0 0 -64.6 -42.7 -179.7 55.0 112.8 27.3 161 -2.3 169 -2.6 0 0.0 0 0.0 11 40
166 A 166 THR T H H X TS+ 0 0 -58.1 -50.2 -179.7 44.1 111.3 18.8 162 -2.6 170 -2.5 0 0.0 0 0.0 9 45
167 A 167 ALA A H H X TS+ 0 0 -63.3 -38.7 -179.7 54.2 111.3 27.4 163 -2.5 171 -1.7 0 0.0 0 0.0 8 37
168 A 168 ARG R H H X TS+ 0 0 -63.1 -41.3 178.9 45.4 111.3 24.9 164 -2.0 172 -1.0 0 0.0 0 0.0 9 40
169 A 169 VAL V H H X > TS+ 0 0 -69.0 -41.7 -179.3 55.9 108.8 22.5 165 -2.6 173 -2.2 0 0.0 172 -0.5 14 51
170 A 170 GLN Q H H X 3 TS+ 0 0 -61.6 -29.6 177.6 60.1 99.7 34.1 166 -2.5 174 -2.5 0 0.0 0 0.0 9 46
171 A 171 THR T H H X 3 TS+ 0 0 -64.0 -37.9 178.3 45.8 107.6 25.1 167 -1.7 175 -0.6 0 0.0 0 0.0 8 39
172 A 172 GLN Q H H X X TS+ 0 0 -69.9 -38.9 179.4 55.0 110.0 25.1 168 -1.0 176 -3.1 169 -0.5 175 -0.9 12 41
173 A 173 GLU E H H X 3 TS+ 0 0 -58.7 -44.8 -180.0 56.4 101.7 24.0 169 -2.2 177 -2.6 0 0.0 0 0.0 12 53
174 A 174 HIS H H H < 3 TS+ 0 0 -60.8 -21.0 178.7 40.9 115.1 44.4 170 -2.5 0 0.0 0 0.0 0 0.0 12 47
175 A 175 ALA A H H X < TS+ 0 0 -93.3 -52.1 -177.6 38.2 119.6 27.5 172 -0.9 179 -1.3 171 -0.6 0 0.0 9 43
176 A 176 ILE I H H X TS+ 0 0 -75.2 -28.9 -179.1 58.8 109.0 32.9 172 -3.1 180 -2.6 0 0.0 0 0.0 12 56
177 A 177 TYR Y H H X TS+ 0 0 -65.9 -48.5 179.4 42.7 110.0 15.8 173 -2.6 181 -2.4 0 0.0 0 0.0 12 65
178 A 178 PRO P H H > TS+ 0 0 -63.1 -34.2 178.8 54.7 113.6 27.1 0 0.0 182 -2.3 0 0.0 0 0.0 12 59
179 A 179 LEU L H H X TS+ 0 0 -60.9 -47.7 -179.9 46.0 109.4 20.3 175 -1.3 183 -1.9 0 0.0 0 0.0 9 54
180 A 180 VAL V H H X TS+ 0 0 -62.8 -40.9 179.6 51.3 111.8 25.9 176 -2.6 184 -1.8 0 0.0 0 0.0 12 67
181 A 181 ILE I H H X TS+ 0 0 -65.3 -35.5 178.7 53.4 107.9 27.6 177 -2.4 185 -2.8 0 0.0 0 0.0 9 68
182 A 182 SER S H H X TS+ 0 0 -66.7 -36.4 178.7 52.9 106.0 28.3 178 -2.3 186 -2.4 0 0.0 0 0.0 11 47
183 A 183 TRP W H H < >TS+ 0 0 -64.2 -38.1 -179.9 46.4 111.9 26.9 179 -1.9 188 -2.2 0 0.0 189 -1.5 11 48
184 A 184 PHE F H H < >5TS+ 0 0 -68.3 -48.7 -179.9 49.2 111.8 19.1 180 -1.8 187 -1.8 0 0.0 0 0.0 10 55
185 A 185 ALA A H H < 35TS+ 0 0 -57.8 -39.6 -179.7 53.6 109.2 29.3 181 -2.8 0 0.0 0 0.0 0 0.0 11 41
186 A 186 ASP D T h < 35TS- 0 0 -74.9 -3.4 179.7 -118.2 115.0 62.0 182 -2.4 0 0.0 0 0.0 0 0.0 8 31
187 A 187 GLY G T T <5TS+ 0 0 75.6 13.3 -179.7 113.1 86.5 51.8 184 -1.8 0 0.0 0 0.0 0 0.0 7 29
188 A 188 ARG R e T - 195 0 -158.9 127.5 -178.6 -1.2 64.5 154.4 195 -2.4 195 -0.8 0 0.0 0 0.0 8 35
193 A 193 GLU E T T 3 TS- 0 0 58.3 45.7 179.7 -59.1 128.0 23.2 0 0.0 0 0.0 0 0.0 0 0.0 4 28
194 A 194 ASN N T T 3 TS+ 0 0 55.8 27.7 178.7 111.6 116.6 41.9 0 0.0 0 0.0 0 0.0 0 0.0 8 37
195 A 195 ALA A E E BG < T - 192 0 -130.0 149.0 179.0 -126.6 66.1 163.4 192 -0.8 192 -2.4 0 0.0 0 0.0 10 40
196 A 196 ALA A E E BG - 191 0 -95.8 132.0 -179.7 -166.2 24.0 144.3 0 0.0 203 -3.0 0 0.0 0 0.0 15 47
197 A 197 TRP W E E BGH - 190 202 -123.8 122.4 179.4 -170.8 5.7 166.8 190 -2.9 190 -2.2 0 0.0 199 -0.5 13 39
198 A 198 LEU L E E BGH> TS- 189 201 -115.1 117.2 -179.7 -16.5 77.8 160.9 201 -2.5 201 -1.2 0 0.0 0 0.0 11 38
199 A 199 ASP D T e 3 TS- 0 0 61.0 32.8 179.4 -53.0 130.1 33.3 188 -2.6 0 0.0 197 -0.5 0 0.0 6 27
200 A 200 GLY G T T 3 TS+ 0 0 79.4 11.4 179.6 121.5 114.0 52.8 0 0.0 0 0.0 0 0.0 0 0.0 6 22
201 A 201 GLN Q E E BH < T - 198 0 -111.9 125.6 178.9 -125.7 65.7 159.5 198 -1.2 198 -2.5 0 0.0 0 0.0 6 28
202 A 202 ARG R E E BH - 197 0 -68.5 121.8 -179.4 -131.6 31.6 122.9 0 0.0 0 0.0 0 0.0 0 0.0 8 28
203 A 203 LEU L e - 0 0 -78.3 144.4 179.7 -114.3 18.6 119.3 196 -3.0 0 0.0 0 0.0 0 0.0 13 33
204 A 204 PRO P t > T - 0 0 -69.2 170.9 -179.6 -84.4 42.2 98.9 0 0.0 207 -2.3 0 0.0 0 0.0 8 33
205 A 205 PRO P T T 3 TS+ 0 0 -46.7 -36.0 -179.6 42.7 128.6 41.7 0 0.0 148 -0.6 0 0.0 0 0.0 6 34
206 A 206 GLN Q T T 3 TS- 0 0 -104.4 23.8 178.0 -110.8 116.5 82.9 0 0.0 0 0.0 0 0.0 0 0.0 11 42
207 A 207 GLY G t < T - 0 0 82.6 -177.9 179.8 -3.9 66.2 98.1 204 -2.3 0 0.0 0 0.0 0 0.0 12 48
208 A 208 TYR Y 0 0 -51.0 129.9 179.5 999.9 999.9 101.0 149 -2.7 0 0.0 0 0.0 0 0.0 8 39
209 A 209 ALA A 0 0 -148.8 999.9 999.9 999.9 999.9 129.3 0 0.0 0 0.0 0 0.0 0 0.0 5 24
1jkxA.pdb
1JKX TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEESS HHHHHHHHHHHTTSSSSEEEEEEES TT HHHHHHHHTT EEEE GGG SSHHHHHHHHHHHHGGG SEEEESS S HHHHHHT Kabs/Sand
chirality ----+--+-++++++++++++-++-+---+----+-++-++++++++-+-------+++-+-++++++++++++++---+---+-+-+----+++++++ chirality
bends SS SSSSSSSSSSSSSSSSS S SS SSSSSSSSS SSS SSSSSSSSSSSSSSSSS S SS S SSSSSSS bends
turns TTTTTTTTTTTTTTT TTTTTTTTTTTTTTT TTTTT TTTTTTTTTTTTTTTTT TTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33X33< >>3<< >>3<< >>><<< >3> 3-turns
bridge-2 bbbb cccc ddd bridge-2
bridge-1 aaaaaa aa*aaaa cccc bbbb bridge-1
sheets AAAAAA AAAAAAA AAAA AAAA sheets
4-turns >>>>XXXXX<<<< >>>>XX<<<< >>>>XXXXXX<<<< >>>><<<< 4-turns
summary eEEEEEESS hHHHHHHHHHHHhTtSSSEEEEEEEetTThHHHHHHHHhTtEEEEegGGGgShHHHHHHHHHHHHhGGg SEEEEeS S hHHHHHHh summary
sequence MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAGIATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHY sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand TTSEEEEESS TTS SS HHHHHHHTT SEEEEEEEE SSTT S EEEEEEEE TT HHHHHHHHHHHHHHHHHHHHHHHHTT EEEETTEEEETT Kabs/Sand
chirality +++-----+--+++++-+++++++++---+++---+--+-+-+--------------++--++++++++++++++++++++++++-+++-+--+-----+ chirality
bends SSS SS SSS SS SSSSSSSS S SSSS S SS SSSSSSSSSSSSSSSSSSSSSSSSSS SS SSS bends
turns TTT TTTT TTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTT turns
5-turns >5555< >5555< 5-turns
3-turns <3< >33< >33< >33< >33< >33X33< >33< >33< >33 3-turns
bridge-2 EEEE FFFFFFF HH bridge-2
bridge-1 ddd EEEE F*FFFFFF GGGG GGGG bridge-1
sheets AAAAA AAAAAAAA AAAAAAAA BBBB BBBB sheets
4-turns >>>>X<<<< >>>>XXXXXXXXXXXXX<<<< 4-turns
summary TTeEEEEESStTTt SShHHHHHHHhTteEEEEEEEEe StTTtSeEEEEEEEEetTTthHHHHHHHHHHHHHHHHHHHHHHHHhTeEEEETTEEEEeT summary
sequence AGRLLNIHPSLLPKYPGLHTHRQALENGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDG sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand EE TT Kabs/Sand
chirality ----+-- chirality
bends SS bends
turns T TTTT turns
5-turns 5-turns
3-turns < >33< 3-turns
bridge-2 bridge-2
bridge-1 HH bridge-1
sheets BB sheets
4-turns 4-turns
summary EEetTTt summary
sequence QRLPPQGYA sequence