Secondary structure calculation program - copyright by David Keith Smith, 1989
1aoeA.pdb
1AOE OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 192
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 0 0 999.9 126.7 -179.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 8 29
2 A 2 LEU L - 0 0 -96.8 127.4 175.6 -28.1 999.9 142.7 0 0.0 0 0.0 0 0.0 0 0.0 5 23
3 A 3 LYS K S S S- 0 0 37.8 57.7 176.1 -171.8 76.0 34.4 0 0.0 0 0.0 0 0.0 0 0.0 6 27
4 A 4 PRO P - 0 0 -69.0 154.1 170.8 -106.4 31.7 109.8 0 0.0 0 0.0 0 0.0 0 0.0 8 34
5 A 5 ASN N e - 0 0 -75.2 131.7 -178.0 -156.4 42.5 130.4 0 0.0 109 -0.6 0 0.0 0 0.0 9 38
6 A 6 VAL V E E Aab - 109 127 -115.3 145.5 175.4 -153.8 5.6 166.5 126 -2.2 128 -2.3 0 0.0 129 -1.3 12 52
7 A 7 ALA A E E Aab - 110 129 -117.9 145.3 171.3 -141.9 8.1 156.2 109 -2.5 111 -2.9 0 0.0 0 0.0 12 56
8 A 8 ILE I E E Aab - 111 130 -96.2 131.7 175.9 -167.8 17.4 150.7 129 -2.7 131 -3.6 0 0.0 0 0.0 14 62
9 A 9 ILE I E E A b + 0 131 -125.1 130.6 -177.9 147.7 21.0 175.4 111 -2.5 0 0.0 0 0.0 0 0.0 12 62
10 A 10 VAL V E E A b - 0 132 -155.8 155.9 174.5 -135.3 40.3 168.9 131 -2.6 133 -3.0 0 0.0 0 0.0 9 65
11 A 11 ALA A E E A b + 0 133 -115.7 126.2 -178.2 176.3 32.9 171.1 0 0.0 0 0.0 0 0.0 0 0.0 9 61
12 A 12 ALA A E E A b - 0 134 -139.6 147.5 -180.0 -124.6 29.4 171.2 133 -2.8 135 -2.8 0 0.0 14 -0.5 12 55
13 A 13 LEU L E E >AAb >T - 18 135 -89.5 120.5 177.7 -96.2 47.5 135.8 18 -2.2 17 -1.7 0 0.0 18 -1.4 13 52
14 A 14 LYS K T e 4 5TS+ 0 0 -77.0 151.9 1.6 17.0 89.6 114.9 135 -3.2 0 0.0 12 -0.5 0 0.0 11 40
15 A 15 PRO P T T 4 5TS+ 0 0 -94.5 -11.1 -178.1 31.2 132.0 175.3 0 0.0 0 0.0 0 0.0 0 0.0 5 32
16 A 16 ALA A T T 4 5TS- 0 0 -78.8 -13.9 -177.1 -125.7 96.5 57.0 0 0.0 0 0.0 0 0.0 0 0.0 7 35
17 A 17 LEU L T e < 5T - 0 0 63.4 51.6 172.9 -177.4 38.7 24.7 13 -1.7 149 -2.7 0 0.0 0 0.0 9 46
18 A 18 GLY G E E BCA TS- 24 0 -152.6 119.3 179.3 -20.2 81.7 161.1 24 -2.5 24 -2.2 0 0.0 0 0.0 11 32
22 A 22 LYS K T T 3 TS- 0 0 44.4 50.7 177.4 -47.6 127.6 30.4 0 0.0 0 0.0 0 0.0 0 0.0 6 22
23 A 23 GLY G T T 3 TS+ 0 0 77.9 2.3 -178.3 87.1 123.1 65.2 0 0.0 0 0.0 0 0.0 0 0.0 6 30
24 A 24 LYS K B B B < TS- 21 0 -124.6 167.8 175.6 -93.3 85.2 141.0 21 -2.2 21 -2.5 0 0.0 0 0.0 7 36
25 A 25 MET M - 0 0 -82.0 141.9 -176.6 -134.0 31.4 128.9 0 0.0 0 0.0 0 0.0 0 0.0 8 40
26 A 26 PRO P S S S+ 0 0 -76.2 4.9 -174.1 31.1 82.6 70.1 0 0.0 0 0.0 0 0.0 0 0.0 10 44
27 A 27 TRP W - 0 0 -154.7 167.0 175.9 -132.6 67.1 163.3 0 0.0 0 0.0 0 0.0 0 0.0 4 42
28 A 28 ARG R + 0 0 -134.7 100.7 179.3 174.8 27.0 159.3 0 0.0 30 -0.7 0 0.0 0 0.0 5 34
29 A 29 LEU L h > T - 0 0 -111.8 104.7 -176.6 -166.8 11.8 158.9 0 0.0 33 -2.1 0 0.0 0 0.0 7 36
30 A 30 A ARG R H H > TS+ 0 0 -63.1 -45.7 178.9 44.8 85.9 23.4 28 -0.7 34 -1.5 0 0.0 0 0.0 6 26
31 A 31 LYS K H H > TS+ 0 0 -68.5 -32.1 -179.3 56.5 110.8 28.5 0 0.0 35 -2.1 0 0.0 0 0.0 6 31
32 A 32 GLU E H H > TS+ 0 0 -66.8 -42.6 176.7 50.2 105.0 25.4 0 0.0 36 -2.5 0 0.0 0 0.0 7 44
33 A 33 A ILE I H H X TS+ 0 0 -62.0 -38.3 177.0 51.6 110.6 28.7 29 -2.1 37 -2.0 0 0.0 0 0.0 8 41
34 A 34 ARG R H H X TS+ 0 0 -64.0 -43.6 176.0 49.6 108.7 27.2 30 -1.5 38 -2.4 0 0.0 0 0.0 8 31
35 A 35 TYR Y H H X TS+ 0 0 -58.5 -48.9 179.3 53.4 108.8 22.7 31 -2.1 39 -3.1 0 0.0 0 0.0 9 42
36 A 36 PHE F H H X TS+ 0 0 -52.4 -46.0 -179.5 47.0 111.1 24.1 32 -2.5 40 -2.2 0 0.0 0 0.0 9 56
37 A 37 LYS K H H X TS+ 0 0 -62.4 -47.5 -178.5 45.8 114.3 20.5 33 -2.0 41 -1.5 0 0.0 0 0.0 8 45
38 A 38 ASP D H H X TS+ 0 0 -63.5 -45.3 -179.1 47.0 114.5 21.5 34 -2.4 42 -2.4 0 0.0 0 0.0 9 41
39 A 39 VAL V H H < TS+ 0 0 -62.2 -48.0 -178.3 43.8 115.9 23.5 35 -3.1 0 0.0 0 0.0 0 0.0 9 53
40 A 40 THR T H H < TS+ 0 0 -72.0 -22.3 -177.8 43.1 118.8 47.5 36 -2.2 0 0.0 0 0.0 0 0.0 11 54
41 A 41 A THR T H H < TS+ 0 0 -93.1 -39.1 -174.5 97.0 88.5 34.7 37 -1.5 0 0.0 0 0.0 0 0.0 10 43
42 A 42 A ARG R h < T + 0 0 -64.4 138.5 177.1 176.0 46.3 106.1 38 -2.4 0 0.0 0 0.0 0 0.0 8 37
43 A 43 THR T - 0 0 -132.6 160.6 -179.7 -159.1 25.9 153.5 0 0.0 0 0.0 0 0.0 0 0.0 10 32
44 A 44 THR T S S S+ 0 0 -107.9 -40.3 176.4 78.0 73.1 44.5 0 0.0 0 0.0 0 0.0 0 0.0 5 26
45 A 45 LYS K S t > TS- 0 0 -69.1 159.1 -172.6 -112.0 87.2 104.3 0 0.0 48 -0.6 0 0.0 0 0.0 6 19
46 A 46 PRO P T T 3 TS+ 0 0 -65.3 -72.7 -176.0 17.9 95.8 15.6 0 0.0 0 0.0 0 0.0 0 0.0 5 15
47 A 47 ASN N T T 3 TS+ 0 0 -103.7 51.2 -179.3 113.0 102.8 110.1 0 0.0 0 0.0 0 0.0 0 0.0 5 20
48 A 48 THR T t < T - 0 0 -119.2 170.0 176.1 -170.0 42.7 137.2 45 -0.6 0 0.0 0 0.0 0 0.0 9 27
49 A 49 ARG R E E Ad - 106 0 -144.7 167.5 176.9 -110.6 25.8 156.0 105 -1.3 107 -2.5 0 0.0 0 0.0 14 38
50 A 50 ASN N E E A* - 0 0 -98.7 165.3 176.5 -131.2 24.9 133.0 0 0.0 73 -2.4 0 0.0 0 0.0 15 52
51 A 51 ALA A E E Ade - 109 73 -116.1 140.0 175.9 -159.1 12.5 149.6 108 -2.5 110 -2.6 0 0.0 0 0.0 14 65
52 A 52 VAL V E E Ade - 110 74 -117.3 129.3 -179.2 -160.0 8.0 172.6 73 -2.8 75 -2.8 0 0.0 0 0.0 13 66
53 A 53 A ILE I E E Ade + 111 75 -112.5 135.0 -180.0 165.9 17.6 159.9 110 -3.1 112 -3.1 0 0.0 0 0.0 14 71
54 A 54 MET M E E A e - 0 76 -143.0 160.3 176.2 -106.4 35.7 168.5 75 -2.5 77 -2.3 0 0.0 0 0.0 15 57
55 A 55 GLY G E E >A e T - 0 77 -80.9 163.2 -177.9 -104.8 41.3 108.6 113 -1.8 59 -2.0 0 0.0 0 0.0 13 49
56 A 56 ARG R H H > TS+ 0 0 -58.9 -38.9 -178.0 55.2 117.9 27.8 77 -1.5 60 -2.5 0 0.0 0 0.0 9 42
57 A 57 LYS K H H > TS+ 0 0 -65.4 -41.8 175.4 48.8 107.9 26.2 0 0.0 61 -1.1 0 0.0 0 0.0 7 39
58 A 58 THR T H H > > TS+ 0 0 -61.2 -47.2 179.2 50.6 110.7 20.4 0 0.0 61 -0.7 0 0.0 62 -0.6 10 40
59 A 59 TRP W H H < > TS+ 0 0 -54.7 -50.4 -176.5 50.6 110.2 23.6 55 -2.0 62 -1.3 0 0.0 0 0.0 10 42
60 A 60 GLU E H H < 3 TS+ 0 0 -63.4 -22.0 -178.5 64.2 100.6 43.5 56 -2.5 0 0.0 0 0.0 0 0.0 8 30
61 A 61 SER S H H < < TS+ 0 0 -77.2 -15.9 179.9 84.2 85.1 53.5 57 -1.1 0 0.0 58 -0.7 0 0.0 8 28
62 A 62 ILE I S h < < TS- 0 0 -88.2 131.8 -179.4 -103.3 98.0 138.5 59 -1.3 0 0.0 58 -0.6 0 0.0 8 28
63 A 63 PRO P g > T - 0 0 -57.5 136.6 -174.4 -118.3 30.7 108.3 0 0.0 66 -2.6 0 0.0 0 0.0 7 16
64 A 64 GLN Q G G > TS+ 0 0 -49.0 -34.0 -179.0 58.4 113.0 41.4 0 0.0 67 -0.9 0 0.0 0 0.0 6 16
65 A 65 LYS K G G 3 TS+ 0 0 -69.3 -22.8 -177.8 50.9 105.8 42.8 0 0.0 0 0.0 0 0.0 0 0.0 4 11
66 A 66 PHE F G G < TS+ 0 0 -107.4 15.6 174.5 123.6 92.7 78.6 63 -2.6 0 0.0 0 0.0 0 0.0 7 18
67 A 67 ARG R g < T + 0 0 -124.9 148.8 1.2 45.1 46.2 157.6 64 -0.9 0 0.0 0 0.0 0 0.0 9 34
68 A 68 PRO P S S S- 0 0 -70.7 162.0 175.4 -115.7 94.9 50.9 0 0.0 0 0.0 0 0.0 0 0.0 7 40
69 A 69 LEU L t > T - 0 0 -66.5 130.0 -174.5 -108.2 43.7 117.0 0 0.0 72 -1.1 0 0.0 0 0.0 7 43
70 A 70 PRO P T T 3 TS+ 0 0 -65.8 152.7 173.2 15.4 89.6 102.3 0 0.0 0 0.0 0 0.0 0 0.0 5 35
71 A 71 ASP D T T 3 TS+ 0 0 69.6 8.4 178.2 85.6 108.2 60.1 0 0.0 0 0.0 0 0.0 0 0.0 6 36
72 A 72 ARG R S t < TS- 0 0 -134.5 151.6 172.4 -110.2 83.7 166.2 69 -1.1 0 0.0 0 0.0 0 0.0 12 43
73 A 73 LEU L E E Ae - 51 0 -78.1 124.1 179.2 -145.7 38.3 136.5 50 -2.4 52 -2.8 0 0.0 75 -0.5 12 51
74 A 74 ASN N E E Aef - 52 90 -97.2 128.1 177.0 -171.0 15.5 147.8 89 -3.2 91 -2.3 0 0.0 0 0.0 13 58
75 A 75 ILE I E E Aef - 53 91 -117.9 128.1 -178.1 -165.2 3.3 166.5 52 -2.8 54 -2.5 73 -0.5 0 0.0 13 61
76 A 76 ILE I E E Aef - 54 92 -117.0 129.4 -179.5 -150.9 7.2 167.3 91 -2.6 93 -1.8 0 0.0 0 0.0 13 55
77 A 77 LEU L E E Aef + 55 93 -105.5 134.6 172.4 156.8 24.2 144.9 54 -2.3 56 -1.5 0 0.0 0 0.0 14 49
78 A 78 SER S e > T - 0 0 -147.3 142.4 174.5 -134.0 44.2 166.3 93 -2.0 81 -1.3 0 0.0 0 0.0 11 37
79 A 79 A ARG R T T 3 TS+ 0 0 -66.5 -19.7 178.1 56.9 110.4 43.5 0 0.0 0 0.0 0 0.0 0 0.0 7 25
80 A 80 A SER S T T 3 TS+ 0 0 -86.8 -9.0 -178.0 102.1 88.3 59.2 0 0.0 0 0.0 0 0.0 0 0.0 5 19
81 A 81 TYR Y t < T - 0 0 -86.7 141.7 168.9 -143.6 60.9 128.3 78 -1.3 0 0.0 0 0.0 0 0.0 10 27
82 A 82 GLU E - 0 0 -85.2 154.2 179.1 -92.9 45.4 125.3 0 0.0 84 -0.9 0 0.0 0 0.0 7 25
83 A 83 ASN N + 0 0 -71.9 103.7 -172.8 158.7 68.5 132.2 0 0.0 0 0.0 0 0.0 0 0.0 10 29
84 A 84 A GLU E E E AG - 92 0 -139.8 136.7 173.4 -135.6 45.8 175.4 92 -2.0 92 -3.2 82 -0.9 86 -0.7 8 30
85 A 85 ILE I E E AG - 91 0 -86.2 114.7 178.6 -177.0 22.4 147.8 0 0.0 0 0.0 0 0.0 0 0.0 9 30
86 A 86 ILE I E E A* - 0 0 -76.9 -57.2 176.1 -38.3 63.7 18.2 90 -2.4 0 0.0 84 -0.7 0 0.0 8 23
87 A 87 ASP D E E AG > TS- 90 0 -149.3 -168.6 -178.9 -68.3 81.5 144.1 90 -1.4 90 -1.0 0 0.0 0 0.0 6 25
88 A 88 ASP D T T 3 TS+ 0 0 -65.5 -18.5 -175.4 38.3 132.4 48.6 0 0.0 0 0.0 0 0.0 0 0.0 6 30
89 A 89 ASN N T e 3 TS+ 0 0 -109.1 -10.0 -174.9 60.6 109.7 63.7 0 0.0 74 -3.2 0 0.0 0 0.0 9 37
90 A 90 ILE I E E AfG< T + 74 87 -133.8 133.1 174.8 177.6 50.3 173.9 87 -1.0 86 -2.4 0 0.0 87 -1.4 12 45
91 A 91 ILE I E E AfG - 75 85 -126.3 137.6 172.3 -152.3 14.9 165.8 74 -2.3 76 -2.6 0 0.0 0 0.0 14 47
92 A 92 HIS H E E AfG + 76 84 -106.1 139.3 179.0 157.2 28.6 151.2 84 -3.2 84 -2.0 0 0.0 0 0.0 15 42
93 A 93 ALA A E E Af - 77 0 -155.3 161.8 175.7 -143.1 43.9 169.2 76 -1.8 78 -2.0 0 0.0 0 0.0 16 39
94 A 94 SER S S S S+ 0 0 -107.7 -1.0 176.0 33.9 89.0 64.7 0 0.0 0 0.0 0 0.0 0 0.0 13 34
95 A 95 SER S S h > TS- 0 0 -151.9 147.3 -179.7 -127.3 72.9 171.9 0 0.0 99 -2.0 0 0.0 0 0.0 9 45
96 A 96 ILE I H H > TS+ 0 0 -55.6 -50.9 -176.6 46.8 111.3 16.8 0 0.0 100 -1.8 0 0.0 0 0.0 9 58
97 A 97 GLU E H H > TS+ 0 0 -66.5 -38.1 175.5 50.3 109.9 23.3 0 0.0 101 -0.9 0 0.0 0 0.0 7 46
98 A 98 SER S H H > TS+ 0 0 -63.7 -35.5 -177.6 55.1 108.8 32.5 0 0.0 102 -0.5 0 0.0 0 0.0 10 35
99 A 99 SER S H H < > TS+ 0 0 -65.1 -38.3 -179.0 56.6 101.8 29.0 95 -2.0 102 -1.1 0 0.0 0 0.0 14 51
100 A 100 LEU L H H < > TS+ 0 0 -65.8 -23.0 177.2 65.4 95.7 41.8 96 -1.8 103 -1.1 0 0.0 0 0.0 9 46
101 A 101 ASN N H H < 3 TS+ 0 0 -67.4 -26.8 179.8 54.7 99.1 38.9 97 -0.9 0 0.0 0 0.0 0 0.0 8 33
102 A 102 LEU L T h < < TS+ 0 0 -83.5 -8.2 -175.8 83.0 98.2 60.4 99 -1.1 0 0.0 98 -0.5 0 0.0 8 39
103 A 103 VAL V t < T + 0 0 -106.9 154.6 173.0 164.7 43.9 142.4 100 -1.1 0 0.0 0 0.0 0 0.0 8 44
104 A 104 SER S + 0 0 -153.5 160.2 -179.9 38.4 62.0 162.8 0 0.0 0 0.0 0 0.0 0 0.0 5 34
105 A 105 ASP D S e S+ 0 0 61.4 36.4 174.8 139.7 79.8 32.4 0 0.0 49 -1.3 0 0.0 0 0.0 7 31
106 A 106 VAL V E E A d - 0 49 -108.8 135.5 176.7 -171.3 35.2 159.5 0 0.0 0 0.0 0 0.0 0 0.0 10 42
107 A 107 GLU E E E A * + 0 0 -86.9 -72.1 177.7 7.7 68.7 15.8 49 -2.5 0 0.0 0 0.0 0 0.0 11 38
108 A 108 ARG R E E A * - 0 0 -114.2 157.1 -179.5 -145.2 62.9 146.2 0 0.0 51 -2.5 0 0.0 0 0.0 11 53
109 A 109 A VAL V E E Aad - 6 51 -122.0 130.7 -179.3 -170.3 17.0 169.1 5 -0.6 7 -2.5 0 0.0 0 0.0 13 63
110 A 110 PHE F E E Aad - 7 52 -123.4 136.5 169.2 -144.4 19.2 164.0 51 -2.6 53 -3.1 0 0.0 112 -0.6 13 62
111 A 111 ILE I E E Aad - 8 53 -94.4 119.9 -174.5 -178.6 20.6 152.9 7 -2.9 9 -2.5 0 0.0 0 0.0 12 63
112 A 112 ILE I e - 0 0 -106.6 5.7 177.3 -162.0 33.4 73.3 53 -3.1 0 0.0 110 -0.6 0 0.0 10 64
113 A 113 GLY G - 0 0 124.6 178.3 0.2 -142.5 49.8 127.9 0 0.0 55 -1.8 0 0.0 0 0.0 13 60
114 A 114 GLY G h > T - 0 0 -98.2 -148.6 -173.4 -98.7 52.7 67.4 0 0.0 118 -3.1 0 0.0 0 0.0 10 52
115 A 115 ALA A H H > TS+ 0 0 -50.7 -50.6 -177.4 46.5 118.6 28.9 0 0.0 119 -2.8 0 0.0 0 0.0 10 47
116 A 116 GLU E H H > TS+ 0 0 -62.2 -44.0 176.9 47.8 114.7 20.4 0 0.0 120 -1.8 0 0.0 0 0.0 8 43
117 A 117 ILE I H H > TS+ 0 0 -58.8 -48.6 -178.6 46.8 114.6 20.5 0 0.0 121 -2.7 0 0.0 0 0.0 10 48
118 A 118 TYR Y H H X TS+ 0 0 -58.8 -49.1 -175.6 49.7 111.4 21.0 114 -3.1 122 -1.9 0 0.0 0 0.0 12 52
119 A 119 ASN N H H < TS+ 0 0 -64.6 -29.4 178.8 38.7 118.3 42.0 115 -2.8 0 0.0 0 0.0 0 0.0 11 38
120 A 120 GLU E H H < > TS+ 0 0 -87.6 -46.3 -176.0 48.4 116.7 26.3 116 -1.8 123 -1.0 0 0.0 0 0.0 8 35
121 A 121 A LEU L H H < > TS+ 0 0 -73.0 -17.7 176.1 77.5 90.3 46.9 117 -2.7 124 -2.3 0 0.0 0 0.0 8 46
122 A 122 ILE I T h < 3 TS+ 0 0 -57.6 -30.7 -178.7 52.2 96.0 36.5 118 -1.9 0 0.0 0 0.0 0 0.0 10 47
123 A 123 ASN N T T < TS+ 0 0 -91.1 10.3 -179.8 102.8 85.3 76.4 120 -1.0 125 -0.5 0 0.0 0 0.0 7 34
124 A 124 ASN N S t X TS- 0 0 -95.3 126.0 -176.3 -139.1 71.5 148.3 121 -2.3 127 -2.2 0 0.0 0 0.0 7 34
125 A 125 SER S T T 3 TS+ 0 0 -62.1 -15.9 174.9 74.6 97.1 54.6 123 -0.5 0 0.0 0 0.0 0 0.0 6 31
126 A 126 LEU L T e 3 TS+ 0 0 -61.9 -33.8 -179.5 90.6 77.8 39.6 0 0.0 6 -2.2 0 0.0 128 -0.7 8 34
127 A 127 VAL V E E Ab < T + 6 0 -69.4 113.0 -176.8 157.4 45.8 129.8 124 -2.2 0 0.0 0 0.0 0 0.0 13 48
128 A 128 SER S E E A* + 0 0 -110.7 -21.7 -176.3 40.1 55.7 51.3 6 -2.3 191 -0.6 126 -0.7 0 0.0 10 39
129 A 129 HIS H E E AbH - 7 190 -139.4 144.6 175.8 -157.6 55.6 168.7 6 -1.3 8 -2.7 0 0.0 0 0.0 11 49
130 A 130 LEU L E E AbH - 8 189 -118.0 125.2 172.4 -166.5 3.1 173.3 189 -2.1 189 -2.0 0 0.0 132 -0.7 11 60
131 A 131 A LEU L E E AbH + 9 188 -108.7 102.5 -176.2 179.3 20.7 156.5 8 -3.6 10 -2.6 0 0.0 133 -0.6 12 63
132 A 132 ILE I E E AbH - 10 187 -112.8 123.5 171.6 -150.0 25.4 158.8 187 -1.3 187 -0.9 130 -0.7 134 -0.8 13 66
133 A 133 THR T E E AbH - 11 186 -86.4 117.3 -177.7 -149.3 21.6 142.9 10 -3.0 12 -2.8 131 -0.6 135 -0.8 11 63
134 A 134 GLU E E E AbH - 12 185 -95.5 111.0 -178.1 -165.8 14.5 141.7 185 -2.6 185 -1.4 132 -0.8 0 0.0 12 53
135 A 135 ILE I E E AbH - 13 184 -100.5 141.6 177.8 -167.2 4.3 139.7 12 -2.8 14 -3.2 133 -0.8 0 0.0 12 51
136 A 136 A GLU E E E A H + 0 183 -126.9 147.1 178.8 179.7 6.4 154.3 183 -3.3 183 -2.3 0 0.0 0 0.0 11 38
137 A 137 HIS H - 0 0 -142.7 148.3 179.2 -122.5 36.4 167.3 0 0.0 0 0.0 0 0.0 0 0.0 10 35
138 A 138 PRO P S S S+ 0 0 -63.0 -27.6 -177.5 23.4 111.0 38.6 0 0.0 0 0.0 0 0.0 0 0.0 6 21
139 A 139 SER S g > T + 0 0 -142.3 73.1 -175.9 168.2 67.1 128.4 0 0.0 142 -2.1 0 0.0 0 0.0 6 22
140 A 140 PRO P G G > TS+ 0 0 -60.1 -27.2 -179.7 69.7 74.0 40.2 0 0.0 143 -1.3 0 0.0 0 0.0 9 31
141 A 141 GLU E G G 3 TS+ 0 0 -66.4 -16.9 -179.1 60.1 91.3 51.2 0 0.0 0 0.0 0 0.0 0 0.0 5 27
142 A 142 SER S G G < TS+ 0 0 -88.5 -12.7 178.6 89.1 85.1 55.7 139 -2.1 144 -0.7 0 0.0 0 0.0 5 21
143 A 143 ILE I S g < TS- 0 0 -89.9 119.8 180.0 -130.0 82.1 144.6 140 -1.3 0 0.0 0 0.0 0 0.0 7 32
144 A 144 GLU E + 0 0 -75.6 118.9 180.0 167.6 37.0 123.4 142 -0.7 0 0.0 0 0.0 0 0.0 7 27
145 A 145 MET M + 0 0 -133.1 143.2 179.7 170.7 24.2 173.1 0 0.0 0 0.0 0 0.0 0 0.0 11 31
146 A 146 ASP D + 0 0 -125.9 -8.2 -173.6 64.5 67.6 65.0 20 -2.1 0 0.0 0 0.0 0 0.0 8 27
147 A 147 THR T E E BC + 20 0 -130.7 129.9 -172.3 176.2 60.4 168.9 20 -1.6 19 -2.7 0 0.0 20 -1.2 9 38
148 A 148 PHE F E E BC - 18 0 -138.1 154.2 175.7 -107.9 31.8 160.7 0 0.0 0 0.0 0 0.0 0 0.0 11 42
149 A 149 LEU L e - 0 0 -78.8 143.4 173.9 -163.6 19.2 126.1 17 -2.7 0 0.0 0 0.0 0 0.0 12 44
150 A 150 LYS K + 0 0 -126.3 75.0 -180.0 157.8 30.7 141.6 0 0.0 0 0.0 0 0.0 0 0.0 5 36
151 A 151 PHE F - 0 0 -105.8 136.3 179.8 -133.2 46.8 158.2 0 0.0 153 -2.0 0 0.0 0 0.0 6 48
152 A 152 PRO P g > T + 0 0 -85.1 74.0 -173.8 169.5 35.2 119.8 0 0.0 155 -2.1 0 0.0 0 0.0 6 30
153 A 153 LEU L G G > T + 0 0 -65.9 -13.8 176.7 77.2 63.8 46.2 151 -2.0 156 -2.0 0 0.0 0 0.0 6 35
154 A 154 GLU E G G 3 TS+ 0 0 -68.6 -16.6 177.0 51.1 95.3 43.6 0 0.0 0 0.0 0 0.0 0 0.0 5 17
155 A 155 SER S G e < TS+ 0 0 -96.6 2.8 -178.7 69.9 104.8 75.2 152 -2.1 192 -2.4 0 0.0 0 0.0 7 22
156 A 156 TRP W E E AI < T - 191 0 -121.1 157.2 177.6 -141.0 69.8 148.6 153 -2.0 0 0.0 0 0.0 0 0.0 10 28
157 A 157 THR T E E AI - 190 0 -121.1 130.1 177.8 -133.5 14.8 173.7 190 -3.3 190 -2.5 0 0.0 0 0.0 10 24
158 A 158 LYS K E E AI - 189 0 -80.8 123.3 -177.8 -142.2 29.9 132.2 0 0.0 0 0.0 0 0.0 0 0.0 8 32
159 A 159 GLN Q e - 0 0 -85.6 162.6 176.8 -95.4 19.5 114.1 188 -3.0 0 0.0 0 0.0 0 0.0 11 30
160 A 160 PRO P h > > T - 0 0 -69.8 161.0 178.8 -104.5 41.0 109.5 0 0.0 163 -1.5 0 0.0 164 -1.2 7 24
161 A 161 LYS K H H > 3 TS+ 0 0 -56.4 -32.9 179.2 69.1 117.7 34.6 0 0.0 165 -3.0 0 0.0 0 0.0 8 31
162 A 162 SER S H H > 3 TS+ 0 0 -54.4 -39.9 -179.6 48.1 100.2 31.0 0 0.0 166 -1.7 0 0.0 0 0.0 7 24
163 A 163 GLU E H H > < TS+ 0 0 -71.4 -38.9 176.5 50.1 110.5 30.8 160 -1.5 167 -1.9 0 0.0 0 0.0 9 27
164 A 164 LEU L H H X TS+ 0 0 -61.3 -46.6 179.6 53.0 109.2 24.3 160 -1.2 168 -2.5 0 0.0 0 0.0 11 39
165 A 165 GLN Q H H X TS+ 0 0 -53.1 -44.7 179.9 49.3 108.7 24.3 161 -3.0 169 -1.0 0 0.0 0 0.0 11 31
166 A 166 LYS K H H < TS+ 0 0 -63.8 -36.9 179.9 52.1 110.0 26.3 162 -1.7 0 0.0 0 0.0 0 0.0 7 25
167 A 167 PHE F H H < TS+ 0 0 -64.4 -48.5 -175.9 39.4 115.3 24.5 163 -1.9 0 0.0 0 0.0 0 0.0 6 44
168 A 168 VAL V H H < > TS- 0 0 -84.4 -5.8 179.5 -165.6 89.3 60.6 164 -2.5 171 -1.5 0 0.0 0 0.0 8 44
169 A 169 GLY G T h < 3 TS+ 0 0 63.0 -121.9 179.6 9.6 70.5 113.3 165 -1.0 0 0.0 0 0.0 0 0.0 6 29
170 A 170 ASP D T T 3 TS+ 0 0 -61.2 -25.4 -175.0 121.3 95.1 56.4 0 0.0 0 0.0 0 0.0 0 0.0 5 25
171 A 171 THR T t < T - 0 0 -55.4 132.8 178.3 -122.2 65.8 104.0 168 -1.5 0 0.0 0 0.0 0 0.0 9 33
172 A 172 VAL V - 0 0 -79.2 126.0 178.5 -161.1 23.8 133.4 0 0.0 174 -0.7 0 0.0 0 0.0 4 30
173 A 173 LEU L - 0 0 -113.7 100.2 176.7 -168.0 6.2 153.4 0 0.0 0 0.0 0 0.0 0 0.0 6 37
174 A 174 GLU E - 0 0 -84.1 156.8 -179.1 -127.8 17.5 119.0 172 -0.7 0 0.0 0 0.0 0 0.0 6 33
175 A 175 ASP D S S S+ 0 0 -105.5 150.8 178.5 5.3 77.6 143.1 0 0.0 0 0.0 0 0.0 0 0.0 7 28
176 A 176 ASP D S S S- 0 0 43.3 54.6 -179.0 -163.4 78.8 26.0 0 0.0 0 0.0 0 0.0 0 0.0 7 29
177 A 177 ILE I E E AJ - 184 0 -69.2 131.0 179.5 -154.8 1.9 120.7 184 -2.2 184 -2.3 0 0.0 0 0.0 8 30
178 A 178 LYS K E E AJ + 183 0 -114.5 132.3 176.7 169.5 21.6 159.8 0 0.0 0 0.0 0 0.0 0 0.0 8 27
179 A 179 GLU E E E AJ > TS- 182 0 -139.2 105.7 -177.5 -48.9 70.6 159.2 182 -2.5 182 -2.2 0 0.0 0 0.0 7 27
180 A 180 GLY G T T 3 TS- 0 0 66.6 -127.8 -179.7 -20.9 124.2 118.3 0 0.0 0 0.0 0 0.0 0 0.0 4 22
181 A 181 ASP D T T 3 TS+ 0 0 -92.1 -2.9 -179.4 96.6 118.8 65.4 0 0.0 0 0.0 0 0.0 0 0.0 7 26
182 A 182 PHE F E E A J< T - 0 179 -91.4 141.9 174.1 -169.7 50.3 134.2 179 -2.2 179 -2.5 0 0.0 0 0.0 10 38
183 A 183 THR T E E AHJ - 136 178 -125.5 134.0 -179.6 -179.8 16.8 171.5 136 -2.3 136 -3.3 0 0.0 0 0.0 11 34
184 A 184 TYR Y E E AHJ - 135 177 -142.7 158.4 179.2 -169.8 19.6 163.7 177 -2.3 177 -2.2 0 0.0 0 0.0 12 44
185 A 185 ASN N E E AH - 134 0 -140.2 150.6 177.8 -122.7 25.3 168.3 134 -1.4 134 -2.6 0 0.0 0 0.0 11 48
186 A 186 TYR Y E E AH - 133 0 -93.5 143.1 179.7 -177.0 34.1 133.2 0 0.0 0 0.0 0 0.0 0 0.0 10 54
187 A 187 THR T E E AH - 132 0 -141.1 160.4 179.0 -147.7 19.8 164.0 132 -0.9 132 -1.3 0 0.0 0 0.0 12 50
188 A 188 LEU L E E AH - 131 0 -128.1 135.9 -179.6 -172.1 15.8 167.9 0 0.0 159 -3.0 0 0.0 0 0.0 14 47
189 A 189 TRP W E E AHI - 130 158 -129.3 147.0 175.5 -170.9 1.7 167.4 130 -2.0 130 -2.1 0 0.0 0 0.0 12 41
190 A 190 THR T E E AHI - 129 157 -133.0 161.7 -177.6 -91.8 34.0 146.1 157 -2.5 157 -3.3 0 0.0 0 0.0 11 38
191 A 191 ARG R E E A I 0 156 -74.6 143.2 174.7 999.9 999.9 123.8 128 -0.6 0 0.0 0 0.0 0 0.0 8 31
192 A 192 LYS K e 0 0 -73.5 999.9 999.9 999.9 999.9 118.8 155 -2.4 0 0.0 0 0.0 0 0.0 5 20
1aoeA.pdb
1AOE OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S EEEEEEEETTTTEEEBTTB S HHHHHHHHHHHH SSTT EEEEEEEHHHHHHS GGG S TTSEEEEE TT EEEETTEEEESSHHHHH Kabs/Sand
chirality -------+-+--++--++---+--+-+-+++++++++++++-+-++-----+--++++++--++++--++-----+-++--+----+++-+-+-+++++ chirality
bends S SSS SSSS S SSSSSSSSSSSS SSSS SSSSSSS SSS S SSS SS SSS SSSSSSS bends
turns TTTTTT TTTT TTTTTTTTTTTTTT TTTT TTTTTTTTTTTTT TTTT TTTT TTTT TTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >>3<<>>3<< >33< >33< >33< >> 3-turns
bridge-2 bbbbbbbb A eeeee ffff GGG bridge-2
bridge-1 aaa A C*CB B d*ddd eeeee GG*G ffff bridge-1
sheets AAAAAAAA BBB AAAAAAA AAAAA AAAA AAAA sheets
4-turns >444< >>>>XXXXXX<<<< >>>><<<< >>>><< 4-turns
summary S eEEEEEEEEeTTeEEEBTTB S hHHHHHHHHHHHHh StTTtEEEEEEEHHHHHHhgGGGgStTTtEEEEEeTTt EEEETeEEEEShHHHHH summary
sequence MLKPNVAIIVAALKPALGIGYKGKMPWRLRKEIRYFKDVTTRTTKPNTRNAVIMGRKTWESIPQKFRPLPDRLNIILSRSYENEIIDDNIIHASSIESSL sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HT SEEEEEE HHHHHHHTTSTTEEEEEEEEEE S GGGS EE GGGEEE HHHHHHHHTT SSEEETTEEEEEEEEEE Kabs/Sand
chirality +++++-+-------+++++++++-++++--+----+-+++++-++++--+-++++-----+++++++-++----+--+--+--------- chirality
bends SS S SSSSSSSSSSSS S SSSS SS SSSSSSSSSS SS SSS bends
turns TTT TTTTTTTTTTTTTT TTTTT TTTTT TTTTTTTTTTTT TTTT turns
5-turns 5-turns
3-turns 3<< >>3>3<< >>3<< >33< >33< >33< 3-turns
bridge-2 d**ddd HHHHHHHH JJJ III bridge-2
bridge-1 aaa b*bbbbbbb CC III JJJ HHHHHHHH bridge-1
sheets AAAAAA AAAAAAAAAA BB AAA AAA AAAAAAAAAA sheets
4-turns << >>>>X<<<< >>>>XX<<<< 4-turns
summary Hht eEEEEEEe hHHHHHHHhTtTeEEEEEEEEEE SgGGGg EEe gGGeEEEehHHHHHHHHhTt SSEEETTEEEEEEEEEEe summary
sequence NLVSDVERVFIIGGAEIYNELINNSLVSHLLITEIEHPSPESIEMDTFLKFPLESWTKQPKSELQKFVGDTVLEDDIKEGDFTYNYTLWTRK sequence
110 120 130 140 150 160 170 180 190