Secondary structure calculation program - copyright by David Keith Smith, 1989
1iktA.pdb
1IKT OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 115
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 6 LEU L t > T 0 0 999.9 129.6 179.1 999.9 999.9 999.9 0 0.0 4 -0.9 0 0.0 0 0.0 5 30
2 A 7 GLN Q T h > > T + 0 0 -64.9 -31.7 -178.0 68.4 999.9 34.6 0 0.0 5 -1.0 0 0.0 6 -0.6 8 30
3 A 8 SER S H H > > TS+ 0 0 -62.8 -23.1 -178.6 75.5 81.6 41.4 0 0.0 7 -2.2 0 0.0 6 -0.5 10 40
4 A 9 THR T H H > < TS+ 0 0 -57.9 -42.1 178.8 54.8 90.6 25.2 1 -0.9 8 -2.4 0 0.0 0 0.0 7 37
5 A 10 PHE F H H > < TS+ 0 0 -57.7 -36.7 -178.3 49.2 109.8 32.4 2 -1.0 9 -1.6 0 0.0 0 0.0 7 27
6 A 11 VAL V H H X < TS+ 0 0 -71.6 -46.4 -180.0 46.4 110.4 20.2 2 -0.6 10 -2.3 3 -0.5 0 0.0 8 40
7 A 12 PHE F H H X TS+ 0 0 -63.0 -39.1 179.5 51.9 112.9 27.0 3 -2.2 11 -2.2 0 0.0 0 0.0 10 46
8 A 13 GLU E H H X TS+ 0 0 -64.4 -38.6 178.8 49.1 109.8 27.2 4 -2.4 12 -2.4 0 0.0 0 0.0 9 31
9 A 14 GLU E H H X TS+ 0 0 -69.5 -37.3 179.1 52.5 108.3 27.6 5 -1.6 13 -2.6 0 0.0 0 0.0 8 31
10 A 15 ILE I H H X TS+ 0 0 -63.0 -40.9 179.1 51.0 110.0 20.5 6 -2.3 14 -2.3 0 0.0 0 0.0 9 48
11 A 16 GLY G H H X TS+ 0 0 -59.1 -49.8 178.7 48.2 109.8 21.2 7 -2.2 15 -1.1 0 0.0 0 0.0 11 37
12 A 17 ARG R H H < TS+ 0 0 -59.0 -41.6 -179.2 49.2 112.8 26.6 8 -2.4 0 0.0 0 0.0 0 0.0 8 28
13 A 18 ARG R H H X > TS+ 0 0 -69.4 -35.1 178.9 61.0 101.7 29.1 9 -2.6 17 -2.5 0 0.0 16 -1.5 9 34
14 A 19 LEU L H H X 3 TS+ 0 0 -59.7 -32.4 178.7 69.6 90.9 33.6 10 -2.3 18 -2.7 0 0.0 0 0.0 13 41
15 A 20 LYS K H H < 3 TS+ 0 0 -53.0 -31.9 -179.2 27.1 114.9 34.6 11 -1.1 0 0.0 0 0.0 0 0.0 9 26
16 A 21 ASP D H H 4 < TS+ 0 0 -100.4 -39.6 -178.5 21.5 139.1 35.4 13 -1.5 0 0.0 0 0.0 0 0.0 8 25
17 A 22 ILE I H H X > TS+ 0 0 -110.3 -1.0 -178.0 109.4 89.3 66.7 13 -2.5 21 -1.7 0 0.0 20 -0.5 9 36
18 A 23 GLY G H H X 3 TS+ 0 0 -45.6 -46.6 179.9 54.9 73.2 34.5 14 -2.7 22 -2.7 0 0.0 0 0.0 14 40
19 A 24 PRO P H H > 3 TS+ 0 0 -57.4 -46.6 -179.4 46.9 109.4 21.9 0 0.0 23 -2.0 0 0.0 0 0.0 12 30
20 A 25 GLU E H H > < TS+ 0 0 -64.5 -36.2 179.8 48.6 113.6 30.9 17 -0.5 24 -1.4 0 0.0 0 0.0 8 32
21 A 26 VAL V H H X TS+ 0 0 -69.6 -43.8 178.5 55.2 107.6 23.2 17 -1.7 25 -2.8 0 0.0 0 0.0 15 43
22 A 27 VAL V H H X TS+ 0 0 -55.1 -47.4 178.9 49.6 107.1 24.3 18 -2.7 26 -1.5 0 0.0 0 0.0 15 40
23 A 28 LYS K H H < TS+ 0 0 -58.9 -40.7 -177.3 43.5 116.2 26.7 19 -2.0 0 0.0 0 0.0 0 0.0 8 28
24 A 29 LYS K H H < TS+ 0 0 -75.5 -35.0 -178.0 23.4 128.4 35.1 20 -1.4 0 0.0 0 0.0 0 0.0 7 33
25 A 30 VAL V H H < T - 0 0 -101.3 -48.0 178.5 -177.5 69.4 30.9 21 -2.8 0 0.0 0 0.0 0 0.0 12 40
26 A 31 ASN N h < T + 0 0 47.5 53.0 -179.2 104.9 47.3 25.4 22 -1.5 0 0.0 47 -0.6 0 0.0 10 41
27 A 32 ALA A E E AA - 47 0 -152.5 168.3 178.3 -122.1 66.1 163.4 47 -0.8 47 -2.5 0 0.0 0 0.0 11 47
28 A 33 VAL V E E AA - 46 0 -120.0 129.2 -178.7 -164.5 24.0 166.4 0 0.0 64 -1.8 0 0.0 65 -1.4 14 55
29 A 34 PHE F E E AAb - 45 65 -119.1 126.5 179.1 -160.9 3.1 163.7 45 -2.6 45 -2.7 0 0.0 0 0.0 15 56
30 A 35 GLU E E E AAb - 44 66 -104.9 142.2 -178.6 -158.4 9.1 147.3 65 -2.5 67 -2.5 0 0.0 0 0.0 15 55
31 A 36 TRP W E E AAb - 43 67 -124.7 126.1 176.6 -167.0 10.8 169.9 43 -3.3 43 -2.0 0 0.0 33 -0.6 11 66
32 A 37 HIS H E E AAb - 42 68 -111.3 107.5 -178.7 -164.4 12.9 160.4 67 -2.9 69 -1.9 0 0.0 34 -0.6 13 49
33 A 38 ILE I E E AAb - 41 69 -95.3 122.4 -178.9 -159.0 10.2 146.2 41 -2.8 40 -3.4 31 -0.6 41 -1.7 14 45
34 A 39 THR T E E AAb - 39 70 -102.2 157.6 177.0 -178.3 20.8 130.1 69 -2.2 71 -2.4 32 -0.6 0 0.0 13 34
35 A 40 LYS K S e S+ 0 0 -153.5 93.3 -177.9 8.0 88.0 135.7 38 -3.0 0 0.0 0 0.0 0 0.0 9 25
36 A 41 GLY G S S S- 0 0 103.7 25.1 -177.7 -69.8 127.9 50.8 0 0.0 0 0.0 0 0.0 0 0.0 6 18
37 A 42 GLY G S S S+ 0 0 74.9 -13.9 -179.7 112.4 118.8 74.6 0 0.0 0 0.0 0 0.0 0 0.0 6 24
38 A 43 ASN N S e S- 0 0 -93.2 138.6 -177.8 -103.8 82.1 135.5 0 0.0 35 -3.0 0 0.0 0 0.0 6 20
39 A 44 ILE I E E AA + 34 0 -67.5 122.1 -179.5 174.0 38.4 116.6 0 0.0 0 0.0 0 0.0 0 0.0 10 31
40 A 45 GLY G E E A* - 0 0 -99.2 -25.4 178.4 -0.7 66.1 48.3 33 -3.4 0 0.0 0 0.0 0 0.0 9 30
41 A 46 ALA A E E AA - 33 0 -162.0 153.3 174.2 -150.2 54.6 170.3 33 -1.7 33 -2.8 0 0.0 0 0.0 9 40
42 A 47 LYS K E E AA + 32 0 -126.3 140.9 178.0 179.7 19.5 170.8 0 0.0 57 -3.1 0 0.0 0 0.0 12 41
43 A 48 TRP W E E AAC - 31 56 -137.7 154.8 176.0 -151.8 15.5 165.4 31 -2.0 31 -3.3 0 0.0 0 0.0 14 47
44 A 49 THR T E E AAC - 30 55 -128.8 132.7 174.9 -163.7 1.0 173.4 55 -2.5 55 -2.2 0 0.0 46 -0.6 15 48
45 A 50 ILE I E E AAC - 29 54 -112.9 102.7 -179.9 -163.7 15.5 162.7 29 -2.7 29 -2.6 0 0.0 47 -0.7 11 62
46 A 51 ASP D E E AAC + 28 53 -93.1 115.4 178.6 162.9 23.1 145.6 53 -3.2 53 -2.4 44 -0.6 0 0.0 12 53
47 A 52 LEU L E E AA + 27 0 -123.4 43.1 -178.3 99.1 49.3 104.9 27 -2.5 27 -0.8 45 -0.7 26 -0.6 16 51
48 A 53 LYS K S S S+ 0 0 -98.8 -43.6 178.9 4.4 85.3 35.4 0 0.0 0 0.0 0 0.0 0 0.0 11 37
49 A 54 SER S S t > TS+ 0 0 -147.6 161.9 179.4 1.4 105.1 169.0 0 0.0 52 -1.6 0 0.0 0 0.0 9 31
50 A 55 GLY G T T 3 TS- 0 0 68.1 -141.1 178.9 -31.9 120.7 113.9 0 0.0 0 0.0 0 0.0 0 0.0 8 26
51 A 56 SER S T T 3 TS- 0 0 -93.5 10.2 -180.0 -109.7 99.4 73.8 0 0.0 0 0.0 0 0.0 0 0.0 14 29
52 A 57 GLY G t < T - 0 0 84.1 166.1 -180.0 -123.6 31.0 92.6 49 -1.6 0 0.0 0 0.0 0 0.0 15 44
53 A 58 LYS K E E AC - 46 0 -151.9 145.3 175.3 -156.7 10.4 175.7 46 -2.4 46 -3.2 0 0.0 0 0.0 11 44
54 A 59 VAL V E E AC + 45 0 -119.9 128.1 178.4 161.6 31.3 173.8 0 0.0 0 0.0 0 0.0 0 0.0 12 49
55 A 60 TYR Y E E AC - 44 0 -147.0 157.1 -180.0 -100.3 38.3 172.7 44 -2.2 44 -2.5 0 0.0 0 0.0 8 39
56 A 61 GLN Q E E AC S+ 43 0 -76.5 150.1 180.0 20.7 79.7 115.3 0 0.0 0 0.0 0 0.0 0 0.0 8 36
57 A 62 GLY G S e S- 0 0 89.6 -178.3 179.8 -26.2 101.2 102.2 42 -3.1 0 0.0 0 0.0 0 0.0 8 33
58 A 63 PRO P S S S- 0 0 -68.1 157.0 -179.0 -79.4 80.8 102.7 0 0.0 0 0.0 0 0.0 0 0.0 9 31
59 A 64 ALA A - 0 0 -57.6 140.8 178.5 -133.3 31.8 104.5 0 0.0 0 0.0 0 0.0 0 0.0 12 32
60 A 65 LYS K S S S+ 0 0 -63.8 -35.8 177.1 15.2 94.3 30.1 0 0.0 0 0.0 0 0.0 0 0.0 4 27
61 A 66 GLY G S S S- 0 0 -115.5 -157.1 178.8 -42.6 121.2 107.0 0 0.0 0 0.0 0 0.0 0 0.0 4 28
62 A 67 ALA A - 0 0 -72.0 145.2 177.0 -133.4 56.1 115.8 0 0.0 0 0.0 0 0.0 0 0.0 6 26
63 A 68 ALA A - 0 0 -98.4 138.0 177.7 -148.6 1.9 147.6 0 0.0 0 0.0 0 0.0 0 0.0 11 41
64 A 69 ASP D S e S+ 0 0 -69.3 -37.8 -179.6 8.7 84.3 28.7 28 -1.8 98 -2.9 0 0.0 0 0.0 11 38
65 A 70 THR T E E AbD - 29 97 -143.3 146.5 178.1 -155.5 65.0 171.9 28 -1.4 30 -2.5 0 0.0 0 0.0 14 41
66 A 71 THR T E E AbD - 30 96 -126.1 128.9 -178.4 -161.8 10.1 174.4 96 -2.0 96 -3.0 0 0.0 0 0.0 12 48
67 A 72 ILE I E E AbD - 31 95 -115.6 130.2 -178.8 -169.0 4.0 162.6 30 -2.5 32 -2.9 0 0.0 0 0.0 12 56
68 A 73 ILE I E E AbD + 32 94 -123.2 122.3 -179.1 131.3 25.6 167.3 94 -2.6 94 -2.7 0 0.0 0 0.0 11 50
69 A 74 LEU L E E Ab - 33 0 -162.2 161.1 -179.9 -85.2 54.6 169.3 32 -1.9 34 -2.2 0 0.0 0 0.0 12 49
70 A 75 SER S E E >Ab T - 34 0 -71.6 157.5 177.4 -116.3 36.6 107.9 0 0.0 74 -2.6 0 0.0 0 0.0 12 41
71 A 76 ASP D H H > TS+ 0 0 -56.9 -43.6 -179.1 51.1 117.4 23.9 34 -2.4 75 -2.4 0 0.0 0 0.0 12 39
72 A 77 GLU E H H > TS+ 0 0 -63.0 -44.1 -179.6 46.0 110.5 23.5 0 0.0 76 -2.2 0 0.0 0 0.0 7 36
73 A 78 ASP D H H > TS+ 0 0 -68.3 -36.5 177.1 54.8 109.7 28.6 0 0.0 77 -2.2 0 0.0 0 0.0 10 44
74 A 79 PHE F H H X TS+ 0 0 -61.1 -47.3 178.1 47.9 109.5 19.3 70 -2.6 78 -2.5 0 0.0 0 0.0 11 50
75 A 80 MET M H H X TS+ 0 0 -61.0 -37.6 179.4 54.7 108.6 26.6 71 -2.4 79 -2.7 0 0.0 0 0.0 10 36
76 A 81 GLU E H H < >TS+ 0 0 -62.3 -39.0 178.4 47.5 109.6 24.2 72 -2.2 81 -2.7 0 0.0 82 -1.2 10 30
77 A 82 VAL V H H < >5TS+ 0 0 -64.0 -49.5 -179.1 48.8 112.3 17.9 73 -2.2 80 -1.6 0 0.0 0 0.0 11 41
78 A 83 VAL V H H < 35TS+ 0 0 -58.8 -40.7 -179.4 49.0 111.6 28.3 74 -2.5 0 0.0 0 0.0 0 0.0 7 43
79 A 84 LEU L T h < 35TS- 0 0 -81.5 3.1 -179.5 -113.7 116.6 66.2 75 -2.7 0 0.0 0 0.0 0 0.0 7 25
80 A 85 GLY G T T <5TS+ 0 0 74.0 16.8 -179.7 115.3 87.5 49.2 77 -1.6 0 0.0 0 0.0 0 0.0 7 22
81 A 86 LYS K S t T - 0 0 -76.3 125.4 -179.1 -144.0 14.9 131.7 0 0.0 87 -2.5 0 0.0 0 0.0 8 28
84 A 89 PRO P H H > TS+ 0 0 -63.5 -30.2 178.6 51.2 99.1 34.6 0 0.0 88 -1.8 0 0.0 0 0.0 8 41
85 A 90 GLN Q H H > TS+ 0 0 -73.2 -39.1 179.1 46.8 111.9 24.3 0 0.0 89 -2.4 0 0.0 0 0.0 6 33
86 A 91 LYS K H H > TS+ 0 0 -66.6 -36.7 179.1 52.1 111.5 24.8 0 0.0 90 -1.9 0 0.0 0 0.0 8 26
87 A 92 ALA A H H < >TS+ 0 0 -64.4 -36.1 179.8 51.7 108.9 30.8 83 -2.5 93 -1.9 0 0.0 92 -1.6 11 32
88 A 93 PHE F H H < >5TS+ 0 0 -68.0 -47.5 -178.8 43.5 112.2 18.5 84 -1.8 91 -1.0 0 0.0 0 0.0 11 32
89 A 94 PHE F H H < 35TS+ 0 0 -72.1 -22.0 178.7 53.1 112.1 37.9 85 -2.4 0 0.0 0 0.0 0 0.0 8 22
90 A 95 SER S T h < 35TS- 0 0 -86.8 -5.8 178.8 -114.1 116.8 58.0 86 -1.9 0 0.0 0 0.0 0 0.0 7 18
91 A 96 GLY G T T <5TS+ 0 0 90.1 1.8 180.0 110.5 89.0 63.2 88 -1.0 0 0.0 0 0.0 0 0.0 7 23
92 A 97 ARG R S t > TS- 0 0 -84.5 83.7 -177.9 -177.4 72.6 127.4 64 -2.9 101 -1.5 0 0.0 102 -0.6 8 27
99 A 104 ILE I H H > > TS+ 0 0 -50.1 -45.2 -178.7 57.1 74.7 32.5 97 -1.8 102 -1.1 0 0.0 103 -0.6 9 34
100 A 105 MET M H H > 3 TS+ 0 0 -65.8 -19.1 178.7 69.6 93.4 44.4 0 0.0 104 -1.3 0 0.0 0 0.0 6 30
101 A 106 LEU L H H > < TS+ 0 0 -65.4 -35.6 -178.7 56.9 93.3 30.2 98 -1.5 105 -2.2 0 0.0 0 0.0 11 38
102 A 107 SER S H H X < TS+ 0 0 -67.0 -26.1 179.7 51.4 104.6 38.0 99 -1.1 106 -1.6 98 -0.6 0 0.0 10 49
103 A 108 GLN Q H H X TS+ 0 0 -78.6 -28.9 177.8 54.2 107.2 36.7 99 -0.6 107 -2.1 0 0.0 0 0.0 8 42
104 A 109 LYS K H H X TS+ 0 0 -67.0 -44.1 179.5 46.0 110.5 23.2 100 -1.3 108 -2.1 0 0.0 0 0.0 9 35
105 A 110 LEU L H H X TS+ 0 0 -64.6 -38.8 -179.6 57.5 108.5 30.1 101 -2.2 109 -2.6 0 0.0 0 0.0 9 50
106 A 111 GLN Q H H X TS+ 0 0 -57.1 -55.4 -179.4 42.1 110.2 15.9 102 -1.6 110 -1.8 0 0.0 0 0.0 8 48
107 A 112 MET M H H X TS+ 0 0 -63.3 -39.3 179.7 50.0 114.8 31.1 103 -2.1 111 -1.6 0 0.0 0 0.0 8 30
108 A 113 ILE I H H X TS+ 0 0 -68.8 -39.8 179.9 46.0 112.6 26.0 104 -2.1 112 -1.5 0 0.0 0 0.0 11 35
109 A 114 LEU L H H X TS+ 0 0 -72.1 -29.3 178.0 61.0 106.1 35.6 105 -2.6 113 -1.1 0 0.0 0 0.0 9 46
110 A 115 LYS K H H < > TS+ 0 0 -60.4 -46.3 179.6 53.8 101.7 21.4 106 -1.8 113 -0.6 0 0.0 0 0.0 8 30
111 A 116 ASP D H H < > TS+ 0 0 -52.9 -52.4 -179.3 43.5 111.3 18.3 107 -1.6 114 -0.7 0 0.0 0 0.0 8 23
112 A 117 TYR Y H H < > TS+ 0 0 -69.6 -14.0 179.1 79.1 96.3 48.3 108 -1.5 115 -1.1 0 0.0 0 0.0 7 29
113 A 118 ALA A T h < < TS+ 0 0 -80.7 27.3 -179.9 36.8 102.7 86.5 109 -1.1 0 0.0 110 -0.6 0 0.0 6 27
114 A 119 LYS K T t < T 0 0 -167.3 31.9 179.0 999.9 999.9 80.5 111 -0.7 0 0.0 0 0.0 0 0.0 5 15
115 A 120 LEU L t < T 0 0 -111.6 999.9 999.9 999.9 999.9 58.5 112 -1.1 0 0.0 0 0.0 0 0.0 4 16
1iktA.pdb
1IKT OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand THHHHHHHHHHHHHHHHHHHHHHH EEEEEEEESSSSEEEEEEEEESSTT EEEESS SS SEEEEEEHHHHHHHHTTSS HHHHHHTTSSEEEESHH Kabs/Sand
chirality +++++++++++++++++++++++-+--------+-+-+--+---++++----+-+---+---+---+--++++++++-++--++++++-++---++-++ chirality
bends SSSSSSSSSSSSSSSSSSSSSS SSSS SSSS SSS SS S SSSSSSSSSSSS SSSSSSSSSS SSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTT TTTTTTTTTT TTT turns
5-turns >5555< >5555< 5-turns
3-turns >>><<< >33<>33< >33< >33< >33< >>3 3-turns
bridge-2 bbbbbb CCCC DDDD bridge-2
bridge-1 AAAAAAAA A*AAAAAAA CCCC bbbbbb DDDD bridge-1
sheets AAAAAAAA AAAAAAAAA AAAA AAAAAA AAAA sheets
4-turns >>>>XXXXXX>XX<<<< >>>>XX<<<< >>>><<<< >>> 4-turns
summary thHHHHHHHHHHHHHHHHHHHHHHHhEEEEEEEEeSSeEEEEEEEEEStTTtEEEEeS SS eEEEEEEHHHHHHHHhTtShHHHHHHhTtSEEEEhHH summary
sequence LQSTFVFEEIGRRLKDIGPEVVKKVNAVFEWHITKGGNIGAKWTIDLKSGSGKVYQGPAKGAADTTIILSDEDFMEVVLGKLDPQKAFFSGRLKARGNIM sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHHHHHHHHTT Kabs/Sand
chirality +++++++++++++ chirality
bends SSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns << >>><<< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >XXXXXXXX<<<< 4-turns
summary HHHHHHHHHHHHhtt summary
sequence LSQKLQMILKDYAKL sequence
110