Secondary structure calculation program - copyright by David Keith Smith, 1989
1kpgA.pdb
1KPG TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 276
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 3 ASP D 0 0 999.9 -59.7 178.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 15
2 A 4 GLU E + 0 0 -69.0 -36.8 178.4 26.1 999.9 27.4 0 0.0 0 0.0 0 0.0 0 0.0 3 17
3 A 5 LEU L S S S- 0 0 -129.7 112.3 -179.3 -143.9 84.8 164.6 0 0.0 0 0.0 0 0.0 0 0.0 6 25
4 A 6 LYS K - 0 0 -79.2 117.3 179.8 -124.2 22.3 130.2 0 0.0 0 0.0 0 0.0 0 0.0 6 26
5 A 7 PRO P - 0 0 -59.3 146.9 179.9 -116.7 21.3 105.4 0 0.0 7 -1.8 0 0.0 0 0.0 9 41
6 A 8 HIS H h > T + 0 0 -84.3 65.3 -179.6 159.9 50.1 116.7 0 0.0 10 -1.8 0 0.0 0 0.0 7 42
7 A 9 PHE F H H > T + 0 0 -52.8 -51.4 -178.0 50.1 68.9 23.7 5 -1.8 11 -3.2 0 0.0 0 0.0 8 39
8 A 10 ALA A H H > TS+ 0 0 -58.9 -43.4 -179.6 50.3 109.2 28.2 0 0.0 12 -1.7 0 0.0 0 0.0 6 30
9 A 11 ASN N H H 4 TS+ 0 0 -62.4 -44.2 -179.1 38.3 118.3 24.3 0 0.0 0 0.0 0 0.0 0 0.0 10 35
10 A 12 VAL V H H X > TS+ 0 0 -74.0 -44.5 179.8 50.9 115.5 24.9 6 -1.8 14 -1.8 0 0.0 13 -1.3 13 48
11 A 13 GLN Q H H X 3 TS+ 0 0 -64.6 -27.4 179.5 73.5 95.0 37.8 7 -3.2 15 -1.8 0 0.0 0 0.0 12 41
12 A 14 ALA A H H < 3 TS+ 0 0 -55.7 -31.4 179.0 24.9 113.5 33.8 8 -1.7 0 0.0 0 0.0 0 0.0 10 36
13 A 15 HIS H H H 4 X TS+ 0 0 -95.7 -66.3 -176.4 39.9 127.2 26.3 10 -1.3 16 -1.4 0 0.0 0 0.0 9 47
14 A 16 TYR Y H H < 3 TS+ 0 0 -62.5 -22.5 179.2 57.0 110.8 48.2 10 -1.8 0 0.0 0 0.0 0 0.0 10 53
15 A 17 ASP D T h < 3 TS+ 0 0 -98.1 25.6 179.3 106.4 72.7 85.3 11 -1.8 0 0.0 0 0.0 0 0.0 11 39
16 A 18 LEU L S t < TS- 0 0 -64.4 -49.4 -179.7 -56.9 100.6 18.1 13 -1.4 0 0.0 0 0.0 0 0.0 8 44
17 A 19 SER S h > > T - 0 0 164.3 120.5 179.4 -136.0 33.5 118.3 0 0.0 21 -1.9 0 0.0 20 -1.0 8 36
18 A 20 ASP D H H > 3 TS+ 0 0 -54.5 -41.6 -179.3 57.3 108.4 27.1 0 0.0 22 -2.5 0 0.0 0 0.0 9 40
19 A 21 ASP D H H 4 3 TS+ 0 0 -61.1 -29.4 179.4 51.6 105.5 36.5 0 0.0 0 0.0 0 0.0 0 0.0 7 38
20 A 22 PHE F H H 4 X TS+ 0 0 -72.7 -50.4 179.9 45.5 110.3 18.8 17 -1.0 23 -1.8 0 0.0 0 0.0 11 46
21 A 23 PHE F H H X > TS+ 0 0 -60.8 -34.2 178.8 67.0 102.9 29.0 17 -1.9 24 -2.2 0 0.0 25 -2.1 9 54
22 A 24 ARG R T h < 3 TS+ 0 0 -58.5 -18.2 -179.9 72.8 86.8 45.5 18 -2.5 0 0.0 0 0.0 0 0.0 10 47
23 A 25 LEU L T T 4 < TS+ 0 0 -74.3 -13.3 178.7 11.8 116.2 51.9 20 -1.8 0 0.0 0 0.0 0 0.0 11 43
24 A 26 PHE F T T 4 < TS+ 0 0 -138.4 -16.2 178.9 85.5 105.4 54.6 21 -2.2 0 0.0 0 0.0 0 0.0 13 53
25 A 27 LEU L S t < TS- 0 0 -85.1 158.9 178.7 -99.4 82.9 118.8 21 -2.1 0 0.0 0 0.0 0 0.0 11 48
26 A 28 ASP D t > T - 0 0 -70.8 169.3 -179.8 -87.7 47.8 104.8 0 0.0 29 -2.8 0 0.0 0 0.0 9 44
27 A 29 PRO P T T 3 TS+ 0 0 -45.4 -39.7 -179.6 58.7 128.2 36.6 0 0.0 0 0.0 0 0.0 0 0.0 7 37
28 A 30 THR T T T 3 TS- 0 0 -69.7 -10.1 -179.1 -130.1 105.5 53.3 0 0.0 0 0.0 0 0.0 0 0.0 8 41
29 A 31 GLN Q t < T + 0 0 65.1 26.1 178.7 169.4 43.9 40.5 26 -2.8 71 -0.6 0 0.0 0 0.0 10 51
30 A 32 THR T - 0 0 -71.4 125.8 -177.3 -165.7 18.1 126.1 0 0.0 0 0.0 0 0.0 0 0.0 12 55
31 A 33 TYR Y + 0 0 -116.4 66.5 -179.6 68.4 54.1 126.2 0 0.0 0 0.0 0 0.0 0 0.0 7 74
32 A 34 SER S S S S- 0 0 -165.6 176.1 -178.1 -47.6 94.4 162.2 0 0.0 0 0.0 0 0.0 0 0.0 6 74
33 A 35 CYS C - 0 0 -62.5 126.7 179.4 -144.5 53.9 110.5 0 0.0 0 0.0 0 0.0 0 0.0 11 64
34 A 36 ALA A - 0 0 -85.1 169.3 -179.6 -125.9 10.0 112.5 0 0.0 36 -0.5 0 0.0 0 0.0 13 57
35 A 37 TYR Y - 0 0 -122.7 102.9 179.2 -160.4 10.1 155.9 45 -2.5 37 -2.3 0 0.0 0 0.0 11 49
36 A 38 PHE F + 0 0 -81.9 72.5 179.5 168.6 21.3 120.8 34 -0.5 0 0.0 0 0.0 0 0.0 12 36
37 A 39 GLU E S S S+ 0 0 -50.2 -46.6 177.0 33.3 75.7 25.9 35 -2.3 0 0.0 0 0.0 0 0.0 6 30
38 A 40 ARG R S S S- 0 0 -111.2 137.7 -178.6 -126.9 91.2 158.7 0 0.0 0 0.0 0 0.0 0 0.0 4 22
39 A 41 ASP D 0 0 -59.6 -16.2 -178.2 999.9 999.9 48.7 0 0.0 0 0.0 0 0.0 0 0.0 4 22
40!A 42 ASP D 0 0 -105.0 999.9 999.9 999.9 999.9 74.4 0 0.0 0 0.0 0 0.0 0 0.0 4 18
41!A 44 THR T h > T 0 0 999.9 168.6 -179.6 999.9 999.9 999.9 0 0.0 45 -2.5 0 0.0 0 0.0 5 32
42 A 45 LEU L H H > T + 0 0 -57.9 -41.4 -179.6 51.4 999.9 23.9 0 0.0 46 -1.8 0 0.0 0 0.0 10 43
43 A 46 GLN Q H H > TS+ 0 0 -61.1 -48.6 179.9 46.1 110.4 22.7 0 0.0 47 -1.7 0 0.0 0 0.0 9 41
44 A 47 GLU E H H > TS+ 0 0 -61.9 -39.3 -179.7 53.6 112.1 27.6 0 0.0 48 -2.0 0 0.0 0 0.0 8 34
45 A 48 ALA A H H X TS+ 0 0 -66.0 -33.5 179.5 51.5 106.1 34.6 41 -2.5 35 -2.5 0 0.0 49 -1.6 12 42
46 A 49 GLN Q H H X TS+ 0 0 -72.3 -35.5 178.7 47.7 110.7 29.4 42 -1.8 50 -2.1 0 0.0 0 0.0 12 50
47 A 50 ILE I H H X TS+ 0 0 -69.6 -36.5 179.5 54.3 109.7 29.1 43 -1.7 51 -2.8 0 0.0 0 0.0 10 42
48 A 51 ALA A H H X TS+ 0 0 -64.0 -36.6 179.0 47.9 109.3 30.3 44 -2.0 52 -2.0 0 0.0 0 0.0 12 40
49 A 52 LYS K H H X TS+ 0 0 -71.7 -40.0 178.9 50.2 111.3 26.4 45 -1.6 53 -2.2 0 0.0 0 0.0 12 55
50 A 53 ILE I H H X TS+ 0 0 -64.0 -43.5 179.1 45.4 113.4 22.8 46 -2.1 54 -2.9 0 0.0 0 0.0 9 62
51 A 54 ASP D H H X TS+ 0 0 -67.1 -37.2 179.2 55.8 109.6 28.6 47 -2.8 55 -2.6 0 0.0 0 0.0 8 47
52 A 55 LEU L H H < TS+ 0 0 -59.8 -44.5 179.4 39.9 114.3 22.8 48 -2.0 0 0.0 0 0.0 0 0.0 8 47
53 A 56 ALA A H H < > TS+ 0 0 -69.2 -53.8 -179.3 43.7 119.4 15.8 49 -2.2 56 -1.4 0 0.0 0 0.0 12 56
54 A 57 LEU L H H < >>TS+ 0 0 -64.2 -27.9 -179.1 64.7 105.3 38.5 50 -2.9 57 -1.2 0 0.0 59 -0.5 12 52
55 A 58 GLY G T h < 35TS+ 0 0 -73.8 -7.7 -179.8 58.8 95.5 55.1 51 -2.6 0 0.0 0 0.0 0 0.0 8 44
56 A 59 LYS K T T <5TS+ 0 0 -98.3 -1.6 -177.2 70.7 91.5 63.2 53 -1.4 0 0.0 0 0.0 0 0.0 8 41
57 A 60 LEU L T T <5TS- 0 0 -97.1 1.0 -179.5 -125.7 96.1 66.3 54 -1.2 0 0.0 0 0.0 0 0.0 10 55
58 A 61 GLY G T T 5T - 0 0 55.6 44.0 -179.4 -165.2 39.6 25.7 0 0.0 0 0.0 0 0.0 0 0.0 6 38
59 A 62 LEU L t T - 0 0 -65.1 -6.8 179.8 -168.3 9.7 60.4 87 -2.0 72 -2.2 0 0.0 0 0.0 13 65
70 A 74 GLY G T T 3 T - 0 0 52.9 -136.8 180.0 -14.6 69.9 103.6 0 0.0 0 0.0 0 0.0 0 0.0 11 68
71 A 75 TRP W T T 3 TS- 0 0 -86.3 21.6 175.7 -106.0 101.1 82.4 29 -0.6 0 0.0 0 0.0 0 0.0 11 61
72 A 76 GLY G S t < TS+ 0 0 76.2 4.9 -178.6 131.1 77.3 64.9 69 -2.2 0 0.0 0 0.0 0 0.0 10 63
73 A 77 ALA A 0 0 -56.9 -43.4 -178.9 999.9 999.9 25.8 0 0.0 0 0.0 0 0.0 0 0.0 9 62
74!A 78 THR T 0 0 -64.3 999.9 999.9 999.9 999.9 24.8 0 0.0 76 -2.0 0 0.0 0 0.0 7 71
75!A 81 ARG R h > >T 0 0 999.9 -33.3 178.3 999.9 999.9 999.9 0 0.0 79 -2.6 0 0.0 80 -0.9 7 53
76 A 82 ALA A H H > 5T + 0 0 -61.7 -44.0 179.1 43.1 999.9 20.0 74 -2.0 80 -1.2 0 0.0 82 -1.1 12 58
77 A 83 VAL V H H > 5TS+ 0 0 -63.3 -60.1 -178.5 35.8 122.0 11.9 0 0.0 81 -1.3 0 0.0 0 0.0 12 46
78 A 84 GLU E H H 4 5TS+ 0 0 -64.1 -47.7 -179.2 30.6 129.6 24.4 0 0.0 0 0.0 0 0.0 0 0.0 7 33
79 A 85 LYS K H H < 5TS+ 0 0 -82.4 -40.1 -177.5 27.1 133.2 28.7 75 -2.6 0 0.0 0 0.0 0 0.0 6 36
80 A 86 TYR Y H H < T - 0 0 -89.2 126.5 179.8 -157.8 59.2 136.6 0 0.0 94 -2.1 0 0.0 0 0.0 13 47
91 A 97 LYS K H H > TS+ 0 0 -65.8 -46.8 -179.5 48.4 94.6 24.0 0 0.0 95 -2.6 0 0.0 0 0.0 10 38
92 A 98 ASN N H H > TS+ 0 0 -64.1 -40.3 179.2 47.6 112.6 27.5 0 0.0 96 -2.5 0 0.0 0 0.0 10 40
93 A 99 GLN Q H H > TS+ 0 0 -67.6 -41.4 179.1 50.2 112.0 23.6 0 0.0 97 -3.1 0 0.0 0 0.0 14 52
94 A 100 ALA A H H X TS+ 0 0 -59.1 -49.9 179.8 45.0 114.0 17.2 90 -2.1 98 -2.4 0 0.0 0 0.0 15 43
95 A 101 ASN N H H X TS+ 0 0 -61.4 -41.5 179.2 49.2 114.8 26.3 91 -2.6 99 -1.2 0 0.0 0 0.0 8 37
96 A 102 HIS H H H X TS+ 0 0 -64.2 -49.2 -179.7 44.5 113.2 20.0 92 -2.5 100 -1.5 0 0.0 0 0.0 9 43
97 A 103 VAL V H H X TS+ 0 0 -64.5 -35.5 179.9 61.0 106.8 29.8 93 -3.1 101 -2.4 0 0.0 0 0.0 11 46
98 A 104 GLN Q H H X TS+ 0 0 -60.2 -33.0 179.2 50.7 104.0 30.7 94 -2.4 102 -2.4 0 0.0 0 0.0 10 35
99 A 105 GLN Q H H X TS+ 0 0 -71.4 -38.6 178.7 51.6 107.5 28.3 95 -1.2 103 -2.1 0 0.0 0 0.0 8 28
100 A 106 LEU L H H < TS+ 0 0 -63.2 -39.0 179.3 47.7 112.6 26.1 96 -1.5 0 0.0 0 0.0 0 0.0 9 37
101 A 107 VAL V H H < > TS+ 0 0 -67.1 -44.8 -179.5 51.9 109.6 23.9 97 -2.4 104 -0.9 0 0.0 0 0.0 9 36
102 A 108 ALA A H H < 3 TS+ 0 0 -61.7 -36.0 -178.3 41.4 115.5 30.0 98 -2.4 0 0.0 0 0.0 0 0.0 6 23
103 A 109 ASN N T h < 3 TS+ 0 0 -94.7 3.2 -179.6 121.0 86.5 67.0 99 -2.1 0 0.0 0 0.0 0 0.0 6 20
104 A 110 SER S t < T - 0 0 -70.6 140.3 178.8 -164.1 45.5 115.2 101 -0.9 0 0.0 0 0.0 0 0.0 6 27
105 A 111 GLU E + 0 0 -102.3 3.8 -180.0 108.7 58.5 71.0 0 0.0 0 0.0 0 0.0 0 0.0 4 18
106 A 112 ASN N - 0 0 -83.9 142.1 -178.3 -139.7 67.4 128.4 0 0.0 0 0.0 0 0.0 0 0.0 6 24
107 A 113 LEU L + 0 0 -75.2 -19.5 -178.7 107.4 66.3 47.5 0 0.0 0 0.0 0 0.0 0 0.0 4 24
108 A 114 ARG R S S S- 0 0 -61.6 158.1 179.8 -98.3 79.5 96.5 0 0.0 0 0.0 0 0.0 0 0.0 10 31
109 A 115 SER S e + 0 0 -79.6 128.4 -179.9 178.7 44.3 130.0 0 0.0 84 -2.9 0 0.0 0 0.0 6 35
110 A 116 LYS K E E Ac + 84 0 -135.3 127.0 178.6 172.8 3.3 173.7 0 0.0 0 0.0 0 0.0 0 0.0 9 46
111 A 117 ARG R E E Ac - 85 0 -136.2 144.3 177.3 -168.4 12.6 171.8 84 -2.2 86 -2.9 0 0.0 0 0.0 9 48
112 A 118 VAL V E E Ac - 86 0 -129.8 134.7 -178.7 -165.3 11.3 174.2 0 0.0 0 0.0 0 0.0 0 0.0 11 48
113 A 119 LEU L E E Ac - 87 0 -127.1 135.6 177.7 -136.1 27.0 168.2 86 -2.8 115 -2.1 0 0.0 88 -2.0 9 43
114 A 120 LEU L E E Ac S+ 88 0 -84.7 82.6 -177.8 101.2 77.1 131.0 0 0.0 0 0.0 0 0.0 0 0.0 10 42
115 A 121 ALA A S e S- 0 0 -161.9 157.1 179.4 -114.7 70.4 170.2 113 -2.1 0 0.0 88 -0.9 0 0.0 11 44
116 A 122 GLY G g > T - 0 0 -95.3 166.2 177.9 -106.9 36.3 122.8 0 0.0 119 -2.4 0 0.0 0 0.0 12 54
117 A 123 TRP W G G > TS+ 0 0 -58.2 -24.6 -179.7 75.4 117.9 36.5 0 0.0 120 -1.8 0 0.0 0 0.0 8 60
118 A 124 GLU E G G 3 TS+ 0 0 -59.3 -19.1 -177.5 38.6 101.3 48.1 0 0.0 0 0.0 0 0.0 0 0.0 10 44
119 A 125 GLN Q G G < TS+ 0 0 -117.2 9.7 -179.1 101.5 92.9 76.0 116 -2.4 121 -0.6 0 0.0 0 0.0 9 36
120 A 126 PHE F g < T + 0 0 -103.1 118.6 -178.6 162.9 33.7 151.0 117 -1.8 0 0.0 0 0.0 0 0.0 7 43
121 A 127 ASP D + 0 0 -131.7 60.0 179.6 116.3 32.5 118.0 119 -0.6 0 0.0 0 0.0 0 0.0 5 35
122 A 128 GLU E - 0 0 -128.9 138.8 179.5 -109.5 67.6 169.7 0 0.0 0 0.0 0 0.0 0 0.0 5 33
123 A 129 PRO P - 0 0 -65.3 143.9 178.7 -176.5 41.8 114.1 0 0.0 0 0.0 0 0.0 0 0.0 7 33
124 A 130 VAL V - 0 0 -137.8 160.0 -179.1 -137.4 29.8 159.7 151 -2.2 0 0.0 0 0.0 0 0.0 11 44
125 A 131 ASP D S e S+ 0 0 -86.6 -40.5 -179.6 0.9 83.3 30.1 63 -1.7 157 -0.5 0 0.0 0 0.0 12 46
126 A 132 ARG R E E Aad - 64 157 -145.8 159.1 179.9 -146.2 63.8 164.3 63 -1.5 65 -2.4 0 0.0 0 0.0 13 56
127 A 133 ILE I E E Aa* - 65 0 -133.9 142.9 177.8 -175.8 9.9 169.9 157 -2.0 0 0.0 0 0.0 0 0.0 14 69
128 A 134 VAL V E E Aa* + 66 0 -135.4 137.2 179.8 175.3 4.8 174.5 65 -2.8 67 -2.2 0 0.0 0 0.0 13 66
129 A 135 SER S E E A d - 0 159 -147.2 114.9 -178.3 -176.8 3.9 154.8 158 -2.1 160 -3.0 0 0.0 131 -0.5 13 67
130 A 136 ILE I E E A d S- 0 160 -121.4 112.4 179.3 -18.0 70.2 160.0 0 0.0 0 0.0 0 0.0 0 0.0 12 66
131 A 137 GLY G S e S+ 0 0 72.8 18.5 179.3 95.2 108.4 48.1 160 -2.8 0 0.0 129 -0.5 0 0.0 11 65
132 A 138 ALA A g > T + 0 0 -106.2 -31.7 -179.3 76.0 62.7 44.8 0 0.0 135 -2.6 0 0.0 0 0.0 10 65
133 A 139 PHE F G G > > TS+ 0 0 -50.1 -33.7 -179.2 67.3 85.0 37.6 0 0.0 136 -1.3 0 0.0 137 -0.6 12 65
134 A 140 GLU E G G 4 3 TS+ 0 0 -64.9 -16.4 -179.8 51.9 99.0 48.0 0 0.0 196 -2.5 0 0.0 0 0.0 12 60
135 A 141 HIS H G G 4 < TS+ 0 0 -95.7 -11.2 -177.9 79.2 89.7 57.9 132 -2.6 0 0.0 0 0.0 0 0.0 10 59
136 A 142 PHE F T g 4 < TS- 0 0 -66.7 -40.3 -179.6 -140.8 88.7 26.4 133 -1.3 0 0.0 0 0.0 0 0.0 11 54
137 A 143 GLY G t X > T - 0 0 91.4 149.4 -179.7 -79.7 27.7 82.1 133 -0.6 140 -2.2 0 0.0 141 -1.1 11 39
138 A 144 HIS H T T 4 3 TS+ 0 0 -52.5 -32.7 -178.6 59.8 127.6 37.1 0 0.0 0 0.0 0 0.0 0 0.0 6 36
139 A 145 GLU E T T 4 3 TS+ 0 0 -79.4 0.5 -179.6 40.9 109.1 64.6 0 0.0 0 0.0 0 0.0 0 0.0 7 27
140 A 146 ARG R T h > < TS+ 0 0 -120.9 -15.7 -179.0 93.6 86.0 58.2 137 -2.2 144 -3.3 0 0.0 0 0.0 8 38
141 A 147 TYR Y H H X TS+ 0 0 -44.9 -55.9 -179.3 40.8 92.4 26.2 137 -1.1 145 -2.2 0 0.0 0 0.0 11 49
142 A 148 ASP D H H > TS+ 0 0 -62.4 -46.6 179.2 51.5 115.2 20.2 0 0.0 146 -2.4 0 0.0 0 0.0 10 34
143 A 149 ALA A H H > TS+ 0 0 -58.1 -38.1 179.1 52.5 109.6 29.3 0 0.0 147 -1.8 0 0.0 0 0.0 8 39
144 A 150 PHE F H H X TS+ 0 0 -63.5 -56.0 -179.5 43.7 110.6 13.1 140 -3.3 148 -2.6 0 0.0 0 0.0 10 56
145 A 151 PHE F H H X TS+ 0 0 -58.0 -39.0 179.3 54.5 111.9 29.1 141 -2.2 149 -2.8 0 0.0 0 0.0 11 55
146 A 152 SER S H H X TS+ 0 0 -61.0 -43.2 -179.9 45.7 111.2 23.7 142 -2.4 150 -1.6 0 0.0 0 0.0 10 44
147 A 153 LEU L H H X TS+ 0 0 -66.4 -44.5 -179.4 48.8 113.3 23.4 143 -1.8 151 -2.6 0 0.0 0 0.0 8 49
148 A 154 ALA A H H X TS+ 0 0 -62.4 -44.0 -179.8 48.5 112.0 24.7 144 -2.6 152 -1.6 0 0.0 0 0.0 9 62
149 A 155 HIS H H H < TS+ 0 0 -66.0 -31.2 -179.5 49.5 113.5 33.7 145 -2.8 0 0.0 0 0.0 0 0.0 11 47
150 A 156 ARG R H H < TS+ 0 0 -73.9 -49.4 -179.0 44.8 111.2 19.7 146 -1.6 0 0.0 0 0.0 0 0.0 7 36
151 A 157 LEU L H H < TS+ 0 0 -67.4 -27.1 -179.9 90.1 97.8 39.6 147 -2.6 124 -2.2 0 0.0 0 0.0 11 38
152 A 158 LEU L S h < TS- 0 0 -69.0 155.1 179.6 -109.9 82.2 105.1 148 -1.6 0 0.0 0 0.0 0 0.0 15 45
153 A 159 PRO P t > T - 0 0 -78.8 177.0 -179.6 -84.3 42.6 103.4 0 0.0 156 -2.4 0 0.0 0 0.0 11 32
154 A 160 ALA A T T 3 TS+ 0 0 -47.7 -48.3 -178.9 30.3 132.6 29.0 0 0.0 0 0.0 0 0.0 0 0.0 5 23
155 A 161 ASP D T T 3 TS+ 0 0 -104.2 30.4 -178.8 148.9 96.5 90.7 0 0.0 0 0.0 0 0.0 0 0.0 7 31
156 A 162 GLY G t < T 0 0 -62.5 164.7 179.6 999.9 999.9 92.0 153 -2.4 276 -2.2 0 0.0 0 0.0 9 42
157!A 163 VAL V E E Ad 126 0 -149.3 999.9 999.9 999.9 999.9 173.7 125 -0.5 127 -2.0 0 0.0 0 0.0 12 51
158!A 165 LEU L E E A* 0 0 999.9 110.6 179.5 999.9 999.9 999.9 0 0.0 129 -2.1 0 0.0 160 -0.7 14 60
159 A 166 LEU L E E AdE - 129 272 -104.0 112.6 179.7 -174.4 999.9 154.9 272 -2.4 272 -3.4 0 0.0 161 -0.6 11 73
160 A 167 HIS H E E AdE + 130 271 -108.6 115.7 -178.8 150.9 21.7 160.5 129 -3.0 131 -2.8 158 -0.7 0 0.0 14 70
161 A 168 THR T E E A E - 0 270 -149.5 152.7 177.7 -108.1 47.6 174.8 270 -2.5 270 -2.7 159 -0.6 0 0.0 12 65
162 A 169 ILE I E E A E - 0 269 -72.6 149.5 179.3 -172.7 38.8 116.4 0 0.0 0 0.0 0 0.0 0 0.0 12 61
163 A 170 THR T E E A E - 0 268 -141.7 158.2 -179.7 -169.8 1.5 162.3 268 -2.4 268 -3.8 0 0.0 0 0.0 12 53
164 A 171 GLY G E E A E - 0 267 -153.0 165.9 179.1 -108.1 24.2 169.3 198 -2.8 0 0.0 0 0.0 0 0.0 11 50
165 A 172 LEU L e - 0 0 -89.8 150.2 179.5 -107.6 43.0 128.3 266 -2.1 0 0.0 0 0.0 0 0.0 9 42
166 A 173 HIS H h > > T - 0 0 -80.8 129.3 -179.8 -132.9 21.4 131.2 0 0.0 169 -1.8 0 0.0 170 -1.3 6 33
167 A 174 PRO P H H > 3 TS+ 0 0 -48.3 -39.6 -179.4 62.4 104.9 34.0 0 0.0 171 -1.2 0 0.0 0 0.0 10 31
168 A 175 LYS K H H 4 3 TS+ 0 0 -77.2 20.4 178.6 44.7 107.8 80.4 0 0.0 0 0.0 0 0.0 0 0.0 7 25
169 A 176 GLU E H H > < TS+ 0 0 -128.8 -34.0 178.8 61.5 101.1 58.4 166 -1.8 173 -1.5 0 0.0 0 0.0 8 21
170 A 177 ILE I H H < >TS+ 0 0 -65.3 -27.4 180.0 55.6 104.1 38.1 166 -1.3 175 -1.7 0 0.0 0 0.0 13 27
171 A 178 HIS H T h < >5TS+ 0 0 -73.3 -37.5 -179.8 56.0 101.2 31.9 167 -1.2 174 -1.2 0 0.0 0 0.0 10 21
172 A 179 GLU E T T 4 35TS+ 0 0 -61.8 -47.0 -179.2 54.5 102.5 23.2 0 0.0 0 0.0 0 0.0 0 0.0 7 16
173 A 180 ARG R T T < 35TS- 0 0 -70.2 2.5 179.2 -109.0 119.4 65.2 169 -1.5 0 0.0 0 0.0 0 0.0 6 15
174 A 181 GLY G T T <5T + 0 0 79.4 15.5 179.2 152.6 65.9 49.1 171 -1.2 0 0.0 0 0.0 0 0.0 6 16
175 A 182 LEU L t T 0 0 999.9 -26.0 179.7 999.9 999.9 999.9 0 0.0 181 -1.7 0 0.0 0 0.0 10 28
178 A 186 PHE F H H > T + 0 0 -81.4 -39.4 178.9 52.9 999.9 31.7 0 0.0 182 -2.7 0 0.0 0 0.0 6 24
179 A 187 THR T H H > TS+ 0 0 -63.6 -32.2 179.8 49.4 112.1 32.1 0 0.0 183 -1.5 0 0.0 0 0.0 6 31
180 A 188 PHE F H H > TS+ 0 0 -72.1 -48.2 179.9 46.9 110.2 21.5 0 0.0 184 -2.5 0 0.0 0 0.0 9 39
181 A 189 ALA A H H X TS+ 0 0 -60.4 -42.6 179.3 48.9 114.4 24.2 177 -1.7 185 -1.8 0 0.0 0 0.0 9 33
182 A 190 ARG R H H X TS+ 0 0 -63.8 -37.1 179.3 54.1 109.3 29.2 178 -2.7 186 -2.1 0 0.0 0 0.0 8 29
183 A 191 PHE F H H X TS+ 0 0 -61.0 -50.5 -179.6 49.4 107.2 19.8 179 -1.5 187 -2.4 0 0.0 0 0.0 9 42
184 A 192 LEU L H H X TS+ 0 0 -58.9 -39.2 179.5 52.6 109.1 31.6 180 -2.5 188 -2.5 0 0.0 0 0.0 8 45
185 A 193 LYS K H H X TS+ 0 0 -64.0 -45.7 179.8 50.2 108.7 20.3 181 -1.8 189 -1.7 0 0.0 0 0.0 8 30
186 A 194 PHE F H H X >TS+ 0 0 -57.1 -50.7 -180.0 46.3 112.9 19.6 182 -2.1 190 -2.7 0 0.0 191 -0.6 9 30
187 A 195 ILE I H H X >TS+ 0 0 -58.5 -51.6 -178.0 45.9 114.2 19.3 183 -2.4 192 -2.9 0 0.0 191 -1.9 11 40
188 A 196 VAL V H H < 5TS+ 0 0 -68.7 -20.2 -179.8 37.5 121.5 43.7 184 -2.5 194 -0.6 0 0.0 0 0.0 12 38
189 A 197 THR T H H < 5TS+ 0 0 -101.7 -28.8 -178.1 24.4 129.8 40.1 185 -1.7 0 0.0 0 0.0 0 0.0 9 30
190 A 198 GLU E H H < 5TS+ 0 0 -112.1 -16.3 -179.4 23.1 133.3 50.7 186 -2.7 0 0.0 0 0.0 0 0.0 8 34
191 A 199 ILE I T h < T 0 0 999.9 -48.2 179.9 999.9 999.9 999.9 0 0.0 206 -2.6 0 0.0 0 0.0 8 57
203 A 212 GLN Q H H > T + 0 0 -54.9 -40.8 -179.5 48.3 999.9 27.5 200 -2.6 207 -2.0 0 0.0 0 0.0 8 42
204 A 213 GLU E H H > TS+ 0 0 -65.3 -57.4 -179.5 43.9 112.6 15.2 201 -2.3 208 -2.8 0 0.0 0 0.0 7 32
205 A 214 CYS C H H 4 TS+ 0 0 -59.3 -36.4 -179.7 52.3 114.3 31.4 0 0.0 0 0.0 0 0.0 0 0.0 10 38
206 A 215 ALA A H H < >>TS+ 0 0 -65.3 -52.6 -179.2 39.2 114.6 15.8 202 -2.6 211 -2.3 0 0.0 209 -1.1 14 47
207 A 216 SER S H H < >5TS+ 0 0 -64.6 -41.8 -179.9 58.1 111.6 25.8 203 -2.0 210 -1.7 0 0.0 0 0.0 10 33
208 A 217 ALA A T h < 35TS+ 0 0 -65.8 -7.1 -179.1 51.6 107.3 55.8 204 -2.8 0 0.0 0 0.0 0 0.0 7 26
209 A 218 ASN N T T <5TS- 0 0 -117.1 17.2 178.6 -86.2 129.1 79.9 206 -1.1 0 0.0 0 0.0 0 0.0 10 29
210 A 219 GLY G T T <5TS+ 0 0 93.8 7.4 179.6 125.5 87.0 57.0 207 -1.7 0 0.0 0 0.0 0 0.0 9 33
211 A 220 PHE F t > T + 0 0 -124.5 19.6 -178.9 135.6 36.4 87.8 269 -2.4 222 -1.2 0 0.0 223 -1.1 11 50
220 A 229 GLN Q H H > > T + 0 0 -36.0 -59.8 -179.7 47.1 69.9 34.5 0 0.0 224 -1.1 0 0.0 223 -1.1 12 43
221 A 230 PRO P H H > 3 TS+ 0 0 -58.1 -32.6 -179.7 60.7 107.3 33.8 0 0.0 225 -1.4 0 0.0 0 0.0 8 39
222 A 231 HIS H H H > < TS+ 0 0 -66.4 -29.3 -179.5 55.5 99.1 37.5 219 -1.2 226 -2.5 0 0.0 0 0.0 11 49
223 A 232 TYR Y H H X < TS+ 0 0 -73.5 -36.5 179.5 55.8 101.3 28.1 219 -1.1 227 -3.4 220 -1.1 0 0.0 13 56
224 A 233 ALA A H H X TS+ 0 0 -58.0 -47.5 179.4 43.3 113.2 17.9 220 -1.1 228 -2.2 0 0.0 0 0.0 13 42
225 A 234 LYS K H H X TS+ 0 0 -61.9 -48.6 179.9 51.2 113.3 20.5 221 -1.4 229 -2.2 0 0.0 0 0.0 9 48
226 A 235 THR T H H X TS+ 0 0 -54.9 -49.8 179.9 46.6 112.5 21.2 222 -2.5 230 -2.0 0 0.0 0 0.0 11 54
227 A 236 LEU L H H X TS+ 0 0 -63.7 -36.3 179.4 53.8 109.4 30.9 223 -3.4 231 -2.7 0 0.0 0 0.0 12 51
228 A 237 ASP D H H X TS+ 0 0 -67.0 -35.1 179.8 48.4 109.8 28.4 224 -2.2 232 -2.0 0 0.0 0 0.0 11 42
229 A 238 LEU L H H X TS+ 0 0 -71.4 -36.5 179.3 49.6 112.0 28.6 225 -2.2 233 -1.8 0 0.0 0 0.0 10 49
230 A 239 TRP W H H X TS+ 0 0 -66.7 -49.0 -179.7 44.2 113.5 19.2 226 -2.0 234 -2.6 0 0.0 0 0.0 11 49
231 A 240 SER S H H X TS+ 0 0 -64.3 -37.0 179.3 56.1 110.3 27.7 227 -2.7 235 -2.3 0 0.0 0 0.0 11 42
232 A 241 ALA A H H X TS+ 0 0 -59.7 -43.1 -179.7 44.3 111.4 21.9 228 -2.0 236 -1.6 0 0.0 0 0.0 9 37
233 A 242 ALA A H H X TS+ 0 0 -68.4 -44.9 179.6 51.0 111.8 23.6 229 -1.8 237 -1.0 0 0.0 0 0.0 10 39
234 A 243 LEU L H H < TS+ 0 0 -62.1 -35.7 -179.4 53.7 108.3 30.2 230 -2.6 0 0.0 0 0.0 0 0.0 11 46
235 A 244 GLN Q H H < > TS+ 0 0 -66.1 -43.9 179.5 48.2 107.4 22.8 231 -2.3 238 -1.7 0 0.0 0 0.0 7 36
236 A 245 ALA A H H < 3 TS+ 0 0 -68.2 -19.0 179.8 50.7 113.8 45.4 232 -1.6 0 0.0 0 0.0 0 0.0 7 26
237 A 246 ASN N T h X 3 TS+ 0 0 -103.0 16.8 -179.5 120.2 73.2 81.7 233 -1.0 241 -2.6 0 0.0 0 0.0 10 31
238 A 247 LYS K H H > < TS+ 0 0 -47.9 -47.1 179.8 53.4 72.7 27.9 235 -1.7 242 -2.7 0 0.0 0 0.0 9 31
239 A 248 GLY G H H > TS+ 0 0 -55.9 -50.2 179.7 41.8 112.8 21.1 0 0.0 243 -2.3 0 0.0 0 0.0 7 27
240 A 249 GLN Q H H > TS+ 0 0 -67.3 -30.7 -179.6 57.3 112.4 34.6 0 0.0 244 -2.8 0 0.0 0 0.0 8 29
241 A 250 ALA A H H X TS+ 0 0 -64.8 -51.5 -179.9 39.8 111.1 16.8 237 -2.6 245 -2.6 0 0.0 0 0.0 15 34
242 A 251 ILE I H H < TS+ 0 0 -64.9 -41.4 179.6 51.1 117.1 24.9 238 -2.7 0 0.0 0 0.0 0 0.0 12 28
243 A 252 ALA A H H < TS+ 0 0 -62.8 -47.1 179.6 39.2 116.3 22.3 239 -2.3 0 0.0 0 0.0 0 0.0 7 25
244 A 253 LEU L H H < TS- 0 0 -71.6 -34.3 -179.9 -5.3 143.6 30.5 240 -2.8 0 0.0 0 0.0 0 0.0 8 27
245 A 254 GLN Q S h < TS- 0 0 -121.2 -103.9 179.6 -78.9 99.1 66.2 241 -2.6 0 0.0 0 0.0 0 0.0 9 31
246 A 255 SER S h > T - 0 0 -163.6 167.4 179.2 -101.6 32.2 165.6 0 0.0 250 -2.4 0 0.0 0 0.0 9 24
247 A 256 GLU E H H > TS+ 0 0 -67.2 -28.2 179.7 60.0 121.3 34.1 0 0.0 251 -2.9 0 0.0 0 0.0 8 22
248 A 257 GLU E H H > TS+ 0 0 -63.1 -50.8 179.8 40.5 108.6 18.8 0 0.0 252 -2.1 0 0.0 0 0.0 7 23
249 A 258 VAL V H H > TS+ 0 0 -64.8 -44.8 179.9 52.0 115.8 22.1 0 0.0 253 -2.7 0 0.0 0 0.0 10 40
250 A 259 TYR Y H H < TS+ 0 0 -54.4 -56.9 -179.3 44.0 112.3 15.0 246 -2.4 0 0.0 0 0.0 0 0.0 11 39
251 A 260 GLU E H H < TS+ 0 0 -56.7 -40.7 -179.6 52.1 113.8 30.8 247 -2.9 0 0.0 0 0.0 0 0.0 7 35
252 A 261 ARG R H H < T 0 0 -65.6 -46.4 -180.0 999.9 999.9 21.9 248 -2.1 255 -2.1 0 0.0 0 0.0 8 38
253!A 262 TYR Y h < T 0 0 -67.7 999.9 999.9 999.9 999.9 32.7 249 -2.7 256 -3.3 0 0.0 0 0.0 8 53
254!A 264 LYS K h > T 0 0 999.9 -40.4 178.9 999.9 999.9 999.9 0 0.0 258 -2.0 0 0.0 0 0.0 7 38
255 A 265 TYR Y H H > T + 0 0 -63.8 -58.0 -179.1 43.4 999.9 11.4 252 -2.1 259 -2.4 0 0.0 0 0.0 9 49
256 A 266 LEU L H H > TS+ 0 0 -57.2 -50.6 -179.4 40.7 119.5 22.6 253 -3.3 260 -1.9 0 0.0 0 0.0 11 48
257 A 267 THR T H H > TS+ 0 0 -67.3 -41.1 179.4 53.1 114.4 24.1 0 0.0 261 -1.8 0 0.0 0 0.0 10 36
258 A 268 GLY G H H < TS+ 0 0 -60.9 -41.2 -180.0 48.0 109.5 25.7 254 -2.0 0 0.0 0 0.0 0 0.0 8 44
259 A 269 CYS C H H < TS+ 0 0 -65.9 -41.6 179.8 56.4 107.6 22.6 255 -2.4 0 0.0 0 0.0 0 0.0 9 51
260 A 270 ALA A H H < T 0 0 -56.7 -40.2 -179.5 999.9 999.9 29.5 256 -1.9 263 -1.9 0 0.0 0 0.0 12 42
261!A 271 GLU E h < T 0 0 -72.8 999.9 999.9 999.9 999.9 31.2 257 -1.8 264 -1.8 0 0.0 0 0.0 8 38
262!A 273 PHE F t > T 0 0 999.9 -38.2 -179.4 999.9 999.9 999.9 0 0.0 265 -0.7 0 0.0 0 0.0 13 44
263 A 274 ARG R T T 3 T + 0 0 -58.7 -38.4 178.9 39.2 999.9 32.9 260 -1.9 0 0.0 0 0.0 0 0.0 8 34
264 A 275 ILE I T T 3 TS- 0 0 -90.4 -4.8 177.5 -120.5 115.0 60.5 261 -1.8 0 0.0 0 0.0 0 0.0 5 35
265 A 276 GLY G S t < TS+ 0 0 77.0 24.8 179.3 128.0 73.8 43.9 262 -0.7 0 0.0 0 0.0 0 0.0 7 42
266 A 277 TYR Y S e S+ 0 0 -83.2 -19.0 176.9 38.5 78.2 46.8 0 0.0 165 -2.1 0 0.0 0 0.0 10 45
267 A 278 ILE I E E AE S- 164 0 -128.8 149.7 -176.0 -178.2 73.9 163.3 0 0.0 0 0.0 0 0.0 0 0.0 10 56
268 A 279 ASP D E E AE - 163 0 -135.9 -179.0 178.1 -139.1 18.9 134.5 163 -3.8 163 -2.4 0 0.0 0 0.0 12 53
269 A 280 VAL V E E AE - 162 0 -151.0 126.5 -177.6 -178.9 23.9 160.1 0 0.0 219 -2.4 0 0.0 0 0.0 13 58
270 A 281 ASN N E E AEF - 161 218 -132.9 152.6 176.4 -139.9 25.8 160.3 161 -2.7 161 -2.5 0 0.0 272 -0.6 13 54
271 A 282 GLN Q E E AEF - 160 217 -109.4 121.4 180.0 -160.7 21.7 163.6 217 -2.5 217 -2.0 0 0.0 273 -0.6 13 57
272 A 283 PHE F E E AEF - 159 216 -105.7 117.8 178.1 -148.3 9.1 156.9 159 -3.4 159 -2.4 270 -0.6 274 -0.9 12 56
273 A 284 THR T E E A F - 0 215 -86.0 110.8 -177.9 -161.8 19.3 142.0 215 -2.5 214 -1.5 271 -0.6 215 -0.8 12 50
274 A 285 CYS C E E A F - 0 213 -103.3 108.8 -179.1 -161.5 2.6 149.7 272 -0.9 0 0.0 0 0.0 0 0.0 13 54
275 A 286 GLN Q E E A F 0 212 -91.5 128.1 179.6 999.9 999.9 137.6 212 -2.2 212 -2.1 0 0.0 0 0.0 10 45
276 A 287 LYS K 0 0 -79.1 999.9 999.9 999.9 999.9 127.5 156 -2.2 0 0.0 0 0.0 0 0.0 12 40
1kpgA.pdb
1KPG TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S HHHHHHHHTS HHHHTTTS TT S SS HHHHHHHHHHHHHTTTT EEEES TTS HHHHH EEEEES HHHHHHHHHH Kabs/Sand
chirality +---++++++++++--+++++++--+-+-+----++- +++++++++++++++---- ---+----+ ++++-+-----+-+-++++++++++ chirality
bends S SSSSSSSSS SSSSSSSS SS S SS SSSSSSSSSSSSSSS SS SS SSSS S SSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTT TTTT TTTTTTT TTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33X33<>33X>3<< >33< >>3<< >33< 3-turns
bridge-2 bbbb ccccc bridge-2
bridge-1 aaa bbbb bridge-1
sheets AAAA AAAAA sheets
4-turns >>>4XX<4<< >>44X<44< >>>>XXXXXXX<<<< >>>4<<< >>>>XXXXXX< 4-turns
summary S hHHHHHHHHhthHHHHhTTttTTt S SS hHHHHHHHHHHHHHhTTTt eEEEEetTTt hHHHHHh eEEEEEShHHHHHHHHHH summary
sequence DELKPHFANVQAHYDLSDDFFRLFLDPTQTYSCAYFERDDTLQEAQIAKIDLALGKLGLQPGTLLDVGCGWGATRAVEKYDVNVVGLTLSKNQANHVQQL sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHT S EEEEES GGG SEEEEES GGGT TTTHHHHHHHHHHHS TT EEEEEEEE HHHHTTTT HHHHHHHHHHHHHTSTT Kabs/Sand
chirality +++-+-+-++---+--+++++---+--+--+++++--++++++++++++++--++ -+------++++++-+ ++++++++++++++-++----- chirality
bends SSS S SS SSS S SS SSSS SSSSSSSSSSSSSSS SS SSSSSSS SSSSSSSSSSSSSSSS bends
turns TTTT TTTTT TTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTT TTTTTTTTTTTTTTTTTTT turns
5-turns >5555< >>555<< 5-turns
3-turns >33< >>3<< >>3<<>33< >33< >33< >33< >33< 3-turns
bridge-2 d**dd EEEEEE bridge-2
bridge-1 ccccc aaa d*dd bridge-1
sheets AAAAA AAAAA AAAAAAAA sheets
4-turns <<< >444X44>X>>XXXXX<<<< >>4><<4< >>>>XXXXXXX<<<< 4-turns
summary HHht SeEEEEEegGGGg eEEEEEegGGGgtTThHHHHHHHHHHHhtTTtEEEEEEEEehHHHHhTTTt hHHHHHHHHHHHHHhtTTt summary
sequence VANSENLRSKRVLLAGWEQFDEPVDRIVSIGAFEHFGHERYDAFFSLAHRLLPADGVLLHTITGLHPKEIHERGLPSFTFARFLKFIVTEIFPGGRLPSI sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHTTT EEEEEEE HHHHHHHHHHHHHHHHHTHHHHHHHS HHHHHH HHHHHH TTSSEEEEEEEEE Kabs/Sand
chirality ++++++-+--++---++++++++++++++++++++++++++---+++++ +++++ +-++-------- chirality
bends SSSSSSS SSSSSSSSSSSSSSSSSSSSSSSSS SSSSS SSSS SSSS bends
turns TTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >>3<< >>3<< >33< >33< 3-turns
bridge-2 FFFFFF bridge-2
bridge-1 FF*FFFF EEEEEE bridge-1
sheets AAAAAAA AAAAAAAAA sheets
4-turns >>>4<<< >>>>XXXXXXXXXXX<<>>X<<<<>>>><<<<>>>><<<< 4-turns
summary hHHHHHhTTtEEEEEEEhHHHHHHHHHHHHHHHHHhHHHHHHHhhHHHHHHhhHHHHHHhtTTteEEEEEEEEE summary
sequence PVQECASANGFTVTRVQSLQPHYAKTLDLWSAALQANKGQAIALQSEEVYERYKYLTGCAEFRIGYIDVNQFTCQK sequence
210 220 230 240 250 260 270
Messages
chain break between 40(A 42 ) and 41(A 44 )
chain break between 62(A 65 ) and 63(A 67 )
chain break between 74(A 78 ) and 75(A 81 )
chain break between 157(A 163 ) and 158(A 165 )
chain break between 176(A 183 ) and 177(A 185 )
chain break between 201(A 209 ) and 202(A 211 )
chain break between 253(A 262 ) and 254(A 264 )
chain break between 261(A 271 ) and 262(A 273 )