Secondary structure calculation program - copyright by David Keith Smith, 1989
1a8l-.pdb
1A8L OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 226
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 1 MET M 0 0 999.9 -130.4 -177.4 999.9 999.9 999.9 0 0.0 3 -2.6 0 0.0 0 0.0 3 19
2 2 GLY G + 0 0 -55.8 64.2 175.2 138.2 999.9 102.8 0 0.0 0 0.0 0 0.0 0 0.0 5 22
3 3 LEU L S S S+ 0 0 -72.0 -17.6 179.9 35.4 95.7 43.2 1 -2.6 0 0.0 0 0.0 0 0.0 7 29
4 4 ILE I S S S- 0 0 -136.0 112.4 179.9 -137.1 95.3 164.0 0 0.0 0 0.0 0 0.0 0 0.0 9 32
5 5 SER S h > T - 0 0 -65.8 158.2 -179.9 -113.7 24.3 102.7 0 0.0 9 -2.1 0 0.0 0 0.0 7 20
6 6 ASP D H H > TS+ 0 0 -63.6 -30.5 179.0 53.8 120.0 35.4 0 0.0 10 -1.4 0 0.0 0 0.0 7 18
7 7 ALA A H H > TS+ 0 0 -69.1 -38.4 179.5 51.1 108.1 27.1 0 0.0 11 -1.6 0 0.0 0 0.0 6 18
8 8 ASP D H H > TS+ 0 0 -64.3 -41.0 -179.5 58.1 103.7 27.5 0 0.0 12 -3.0 0 0.0 0 0.0 8 28
9 9 LYS K H H X TS+ 0 0 -57.8 -41.0 -180.0 51.1 104.4 26.4 5 -2.1 13 -2.8 0 0.0 0 0.0 10 29
10 10 LYS K H H X TS+ 0 0 -62.5 -44.2 179.2 47.0 111.8 23.4 6 -1.4 14 -2.6 0 0.0 0 0.0 8 23
11 11 VAL V H H X TS+ 0 0 -62.5 -49.8 179.6 49.2 112.6 19.7 7 -1.6 15 -3.1 0 0.0 0 0.0 9 24
12 12 ILE I H H X >TS+ 0 0 -56.4 -50.3 -179.7 46.1 113.8 17.2 8 -3.0 17 -1.9 0 0.0 16 -1.7 9 39
13 13 LYS K H H < >TS+ 0 0 -59.3 -45.8 -177.2 37.6 120.8 22.4 9 -2.8 18 -0.9 0 0.0 0 0.0 11 31
14 14 GLU E H H < 5TS+ 0 0 -75.7 -44.4 -177.0 32.1 125.3 26.9 10 -2.6 0 0.0 0 0.0 0 0.0 8 22
15 15 GLU E H H < 5TS+ 0 0 -94.0 -11.2 -179.6 14.9 134.0 54.6 11 -3.1 0 0.0 0 0.0 0 0.0 8 27
16 16 PHE F T h < >5TS+ 0 0 -124.0 -67.1 -176.2 42.2 122.0 48.8 12 -1.7 19 -1.9 0 0.0 0 0.0 12 38
17 17 PHE F G G > T + 0 0 -132.8 66.9 -178.8 163.3 22.0 123.6 0 0.0 38 -1.4 0 0.0 0 0.0 10 34
36 36 GLN Q T T 3 TS+ 0 0 -53.8 -41.8 -177.7 30.4 81.5 32.4 0 0.0 0 0.0 0 0.0 0 0.0 6 28
37 37 TYR Y T h > 3 TS+ 0 0 -108.6 20.2 -179.7 109.6 86.2 81.4 0 0.0 41 -2.3 0 0.0 0 0.0 8 36
38 38 CYS C H H > < TS+ 0 0 -61.8 -39.5 -179.8 51.2 78.8 29.0 35 -1.4 42 -2.5 0 0.0 0 0.0 11 41
39 39 ASP D H H > TS+ 0 0 -67.2 -37.4 179.2 50.0 109.5 28.4 0 0.0 43 -2.5 0 0.0 0 0.0 7 35
40 40 GLN Q H H > TS+ 0 0 -66.7 -41.5 179.0 49.0 111.2 25.6 0 0.0 44 -2.0 0 0.0 0 0.0 9 36
41 41 LEU L H H X TS+ 0 0 -62.3 -45.4 179.2 52.4 110.6 21.6 37 -2.3 45 -2.0 0 0.0 0 0.0 10 51
42 42 LYS K H H X TS+ 0 0 -54.5 -53.7 -178.2 43.4 112.1 19.8 38 -2.5 46 -1.7 0 0.0 0 0.0 10 45
43 43 GLN Q H H X TS+ 0 0 -66.8 -29.7 179.2 58.6 109.5 35.3 39 -2.5 47 -2.2 0 0.0 0 0.0 9 38
44 44 LEU L H H X TS+ 0 0 -64.1 -50.4 -179.0 43.8 108.0 17.9 40 -2.0 48 -2.2 0 0.0 0 0.0 10 51
45 45 VAL V H H X TS+ 0 0 -64.7 -35.0 179.6 52.7 113.3 30.8 41 -2.0 49 -1.9 0 0.0 0 0.0 10 56
46 46 GLN Q H H X TS+ 0 0 -68.4 -40.1 179.6 46.9 110.4 25.2 42 -1.7 50 -0.5 0 0.0 0 0.0 9 39
47 47 GLU E H H < > TS+ 0 0 -69.5 -36.4 -179.9 51.9 111.4 29.5 43 -2.2 50 -0.7 0 0.0 0 0.0 9 40
48 48 LEU L H H < > TS+ 0 0 -68.4 -37.7 -178.9 57.2 103.2 27.1 44 -2.2 51 -1.5 0 0.0 0 0.0 9 58
49 49 SER S H H < > TS+ 0 0 -68.7 -12.9 179.6 63.8 97.9 49.3 45 -1.9 52 -0.5 0 0.0 0 0.0 12 45
50 50 GLU E T h < < TS+ 0 0 -84.2 -13.0 -178.6 66.2 91.1 51.5 47 -0.7 0 0.0 46 -0.5 0 0.0 8 37
51 51 LEU L T T < TS+ 0 0 -87.5 -5.9 179.0 17.4 110.7 58.6 48 -1.5 0 0.0 0 0.0 0 0.0 9 40
52 52 THR T t X T - 0 0 -161.4 153.1 179.4 -131.7 61.0 169.9 49 -0.5 55 -0.8 0 0.0 0 0.0 9 36
53 53 ASP D T T 3 TS+ 0 0 -87.2 4.8 179.9 67.7 103.4 66.6 0 0.0 0 0.0 0 0.0 0 0.0 8 30
54 54 LYS K T e 3 TS+ 0 0 -103.2 5.1 179.9 73.2 89.9 70.6 0 0.0 24 -3.0 0 0.0 0 0.0 10 40
55 55 LEU L E E Aa < T + 24 0 -126.6 128.2 178.8 158.7 53.3 168.7 52 -0.8 0 0.0 0 0.0 0 0.0 12 48
56 56 SER S E E Aa - 25 0 -135.6 170.8 -179.2 -155.3 16.9 148.8 24 -2.2 26 -3.0 0 0.0 0 0.0 10 41
57 57 TYR Y E E Aa - 26 0 -147.2 168.0 179.7 -155.0 10.1 161.5 0 0.0 0 0.0 0 0.0 0 0.0 11 40
58 58 GLU E E E Aa - 27 0 -149.4 120.9 179.8 -147.0 13.5 161.3 26 -2.3 28 -2.6 0 0.0 60 -0.5 8 45
59 59 ILE I E E Aa - 28 0 -92.4 125.1 -179.0 -166.8 19.3 143.3 0 0.0 0 0.0 0 0.0 0 0.0 9 46
60 60 VAL V E E Aa - 29 0 -119.0 131.8 179.2 -135.1 19.9 161.6 28 -3.6 30 -2.8 58 -0.5 62 -1.0 9 45
61 61 ASP D E E Aa > T - 30 0 -85.3 104.3 -179.2 -164.4 13.0 137.0 0 0.0 64 -1.3 0 0.0 67 -0.5 10 36
62 62 PHE F T e 3 TS+ 0 0 -58.8 -26.5 -179.1 65.5 84.8 41.2 30 -2.9 0 0.0 60 -1.0 0 0.0 13 38
63 63 ASP D T T 3 TS+ 0 0 -68.8 -30.1 -178.9 82.9 87.6 38.0 0 0.0 0 0.0 0 0.0 0 0.0 8 28
64 64 THR T S h > < TS- 0 0 -77.3 156.0 179.7 -121.5 86.6 111.6 61 -1.3 68 -2.3 0 0.0 0 0.0 7 24
65 65 PRO P H H > TS+ 0 0 -63.8 -29.0 179.5 53.2 117.1 35.5 0 0.0 69 -1.2 0 0.0 0 0.0 7 19
66 66 GLU E H H > TS+ 0 0 -71.4 -45.1 179.6 47.8 108.1 23.6 0 0.0 70 -1.9 0 0.0 0 0.0 8 22
67 67 GLY G H H > TS+ 0 0 -63.9 -37.4 179.8 54.7 108.9 29.0 61 -0.5 71 -2.9 0 0.0 0 0.0 12 31
68 68 LYS K H H X TS+ 0 0 -64.7 -34.1 -179.8 50.5 107.4 32.2 64 -2.3 72 -2.1 0 0.0 0 0.0 10 28
69 69 GLU E H H X TS+ 0 0 -70.7 -39.2 179.6 45.4 113.1 27.3 65 -1.2 73 -1.5 0 0.0 0 0.0 8 24
70 70 LEU L H H X TS+ 0 0 -68.9 -44.5 -179.9 52.3 111.5 24.7 66 -1.9 74 -1.8 0 0.0 0 0.0 8 35
71 71 ALA A H H < >TS+ 0 0 -57.5 -48.0 180.0 51.8 107.7 21.4 67 -2.9 76 -2.9 0 0.0 0 0.0 12 42
72 72 LYS K H H < >5TS+ 0 0 -56.5 -41.7 179.9 51.5 108.7 25.7 68 -2.1 75 -1.3 0 0.0 0 0.0 9 30
73 73 ARG R H H < 35TS+ 0 0 -65.5 -32.7 179.8 43.0 114.3 33.4 69 -1.5 0 0.0 0 0.0 0 0.0 7 32
74 74 TYR Y T h < 35TS- 0 0 -98.8 15.2 177.9 -116.2 114.8 76.6 70 -1.8 0 0.0 0 0.0 0 0.0 8 50
75 75 ARG R T T <5T + 0 0 54.4 41.2 179.8 153.0 62.4 30.6 72 -1.3 77 -0.5 0 0.0 0 0.0 6 46
76 76 ILE I t TS- 24 89 -99.6 97.5 -179.4 -35.0 97.4 149.1 89 -1.7 89 -1.9 0 0.0 0 0.0 13 47
87 87 ASP D T e 3 TS- 0 0 55.5 40.1 179.5 -43.0 126.8 29.1 85 -1.0 0 0.0 23 -0.6 0 0.0 8 35
88 88 GLY G T T 3 TS+ 0 0 92.4 -12.4 179.4 132.4 105.6 73.3 0 0.0 0 0.0 0 0.0 0 0.0 8 39
89 89 LYS K B B A < T - 86 0 -78.1 125.6 -179.5 -120.1 61.1 130.0 86 -1.9 86 -1.7 0 0.0 0 0.0 6 47
90 90 ASP D + 0 0 -67.6 125.3 179.4 174.4 33.8 118.8 0 0.0 0 0.0 0 0.0 0 0.0 11 54
91 91 PHE F - 0 0 -114.3 6.1 179.3 -111.7 50.4 72.8 0 0.0 0 0.0 0 0.0 0 0.0 13 62
92 92 GLY G S e S+ 0 0 71.0 22.3 -178.4 134.8 74.5 45.5 0 0.0 173 -3.1 0 0.0 94 -0.8 16 70
93 93 VAL V E E A d + 0 173 -109.3 98.1 -177.3 160.9 28.4 147.3 0 0.0 84 -2.7 0 0.0 0 0.0 15 70
94 94 ARG R E E ACd - 83 174 -125.6 154.2 178.4 -161.1 30.9 149.2 173 -2.1 175 -2.4 92 -0.8 0 0.0 13 75
95 95 TYR Y E E ACd - 82 175 -128.4 123.9 177.8 -157.8 9.5 177.6 82 -2.2 82 -2.1 0 0.0 97 -0.8 13 75
96 96 PHE F E E A d - 0 176 -106.1 102.0 -178.4 -2.4 69.7 152.2 175 -3.5 177 -2.9 0 0.0 0 0.0 13 67
97 97 GLY G S S S- 0 0 115.4 -171.5 -179.4 -27.6 110.3 131.6 95 -0.8 0 0.0 0 0.0 0 0.0 14 61
98 98 LEU L - 0 0 -84.4 127.7 179.2 -136.4 48.4 130.7 0 0.0 100 -2.1 0 0.0 0 0.0 10 60
99 99 PRO P + 0 0 -81.6 68.6 -179.5 154.5 50.8 116.7 0 0.0 0 0.0 0 0.0 0 0.0 11 62
100 100 ALA A t > T + 0 0 -91.2 171.7 -178.8 19.1 41.1 113.1 98 -2.1 103 -1.5 0 0.0 0 0.0 7 47
101 101 GLY G T T > TS- 0 0 66.2 -151.3 -179.7 -22.0 134.5 110.8 0 0.0 104 -2.0 0 0.0 0 0.0 7 37
102 102 HIS H T h > 3 TS+ 0 0 -71.7 1.1 176.6 83.5 124.6 61.1 144 -0.6 106 -1.1 0 0.0 0 0.0 12 35
103 103 GLU E H H > < TS+ 0 0 -72.8 -17.6 179.4 71.4 78.6 44.3 100 -1.5 107 -2.3 0 0.0 0 0.0 11 48
104 104 PHE F H H > < TS+ 0 0 -62.6 -45.0 179.3 46.1 97.1 21.9 101 -2.0 108 -2.1 0 0.0 0 0.0 9 53
105 105 ALA A H H > TS+ 0 0 -65.0 -37.8 178.8 52.1 111.5 29.2 0 0.0 109 -2.5 0 0.0 0 0.0 7 43
106 106 ALA A H H X TS+ 0 0 -64.0 -39.1 179.2 53.5 107.4 26.5 102 -1.1 110 -2.3 0 0.0 0 0.0 11 54
107 107 PHE F H H X TS+ 0 0 -59.8 -48.0 179.2 44.5 111.7 21.4 103 -2.3 111 -1.7 0 0.0 0 0.0 9 66
108 108 LEU L H H X TS+ 0 0 -64.5 -41.1 179.7 51.2 112.4 28.3 104 -2.1 112 -2.0 0 0.0 0 0.0 9 66
109 109 GLU E H H X TS+ 0 0 -65.2 -36.5 178.5 52.6 108.5 26.8 105 -2.5 113 -2.4 0 0.0 0 0.0 9 56
110 110 ASP D H H X TS+ 0 0 -65.0 -38.8 179.5 54.1 105.8 28.8 106 -2.3 114 -2.2 0 0.0 0 0.0 12 67
111 111 ILE I H H X TS+ 0 0 -61.7 -44.7 179.3 47.4 110.2 19.4 107 -1.7 115 -2.2 0 0.0 0 0.0 10 66
112 112 VAL V H H X TS+ 0 0 -63.4 -44.6 -179.0 48.5 111.9 23.2 108 -2.0 116 -2.5 0 0.0 0 0.0 13 52
113 113 ASP D H H X >TS+ 0 0 -67.0 -34.4 178.4 48.6 111.7 31.5 109 -2.4 118 -1.6 0 0.0 117 -1.0 11 55
114 114 VAL V H H < 5TS+ 0 0 -69.3 -41.7 178.9 51.1 112.1 22.6 110 -2.2 0 0.0 0 0.0 0 0.0 14 60
115 115 SER S H H < 5TS+ 0 0 -58.8 -43.7 179.8 38.2 117.3 24.8 111 -2.2 22 -1.5 0 0.0 0 0.0 12 49
116 116 ARG R H H < 5TS- 0 0 -82.6 -12.6 -178.6 -139.1 101.4 54.9 112 -2.5 0 0.0 0 0.0 0 0.0 9 39
117 117 GLU E T h < 5T + 0 0 52.9 43.7 179.1 84.2 69.9 27.4 113 -1.0 0 0.0 0 0.0 0 0.0 9 45
118 118 GLU E t T - 0 0 -63.6 154.2 -179.0 -112.0 33.3 105.5 0 0.0 126 -2.7 0 0.0 0 0.0 6 27
123 123 ASP D H H > TS+ 0 0 -53.5 -49.4 -179.4 49.9 117.4 24.1 0 0.0 127 -2.4 0 0.0 0 0.0 6 21
124 124 GLU E H H > TS+ 0 0 -59.9 -40.1 179.3 48.9 111.7 28.0 0 0.0 128 -1.8 0 0.0 0 0.0 6 25
125 125 THR T H H > TS+ 0 0 -65.4 -46.9 -179.9 51.2 109.9 19.8 0 0.0 129 -2.9 0 0.0 0 0.0 11 37
126 126 LYS K H H X TS+ 0 0 -56.4 -44.4 -179.9 52.9 108.1 24.7 122 -2.7 130 -2.4 0 0.0 0 0.0 11 39
127 127 GLN Q H H < TS+ 0 0 -57.5 -48.1 -179.6 42.5 113.4 22.8 123 -2.4 0 0.0 0 0.0 0 0.0 8 32
128 128 ALA A H H X > TS+ 0 0 -67.0 -45.1 -179.3 49.1 114.8 24.1 124 -1.8 131 -1.0 0 0.0 132 -0.5 8 43
129 129 ILE I H H < > TS+ 0 0 -64.2 -38.7 -179.7 55.8 106.6 29.8 125 -2.9 132 -0.9 0 0.0 0 0.0 10 53
130 130 ARG R T h < 3 TS+ 0 0 -70.5 -10.0 -179.4 55.9 104.7 52.6 126 -2.4 0 0.0 0 0.0 0 0.0 12 42
131 131 ASN N T T 4 < TS+ 0 0 -97.0 -13.0 -179.2 114.1 76.3 54.6 128 -1.0 0 0.0 0 0.0 0 0.0 8 31
132 132 ILE I t < < T + 0 0 -65.5 122.5 -178.0 171.0 33.0 116.4 129 -0.9 0 0.0 128 -0.5 0 0.0 9 45
133 133 ASP D + 0 0 -115.3 5.3 -179.9 93.5 45.9 72.8 0 0.0 0 0.0 0 0.0 0 0.0 6 33
134 134 GLN Q S S S- 0 0 -101.4 154.1 179.5 -98.6 86.2 134.8 0 0.0 136 -0.5 0 0.0 0 0.0 9 37
135 135 ASP D e - 0 0 -71.6 117.2 -179.4 -179.9 50.2 126.3 0 0.0 201 -2.2 0 0.0 0 0.0 9 40
136 136 VAL V E E AeF - 171 200 -125.1 134.3 176.9 -170.3 17.2 167.7 170 -2.8 172 -2.7 134 -0.5 0 0.0 12 53
137 137 ARG R E E AeF - 172 199 -123.7 121.8 179.7 -164.7 6.0 171.4 199 -2.5 199 -2.8 0 0.0 139 -0.6 12 60
138 138 ILE I E E AeF - 173 198 -108.0 115.8 179.9 -162.6 5.4 158.5 172 -3.4 174 -3.2 0 0.0 140 -0.5 13 71
139 139 LEU L E E AeF - 174 197 -99.8 126.8 178.9 -169.4 3.7 150.2 197 -3.0 197 -2.2 137 -0.6 141 -0.6 12 72
140 140 VAL V E E AeF - 175 196 -119.3 99.0 179.7 -160.2 7.2 151.7 174 -3.3 176 -2.9 138 -0.5 0 0.0 15 73
141 141 PHE F E E AeF + 176 195 -79.4 128.7 -179.2 163.3 22.8 130.0 195 -2.5 195 -1.7 139 -0.6 0 0.0 14 63
142 142 VAL V E E Ae - 177 0 -138.0 171.6 175.8 -141.4 30.0 147.1 176 -2.7 178 -2.3 0 0.0 0 0.0 13 60
143 143 THR T - 0 0 -131.4 156.4 -179.6 -107.7 34.9 156.7 0 0.0 0 0.0 0 0.0 0 0.0 11 48
144 144 PRO P S S S+ 0 0 -53.1 -40.2 179.9 55.3 112.3 34.8 0 0.0 146 -0.9 0 0.0 102 -0.6 10 41
145 145 THR T S S S+ 0 0 -101.4 97.8 -177.3 113.7 75.3 147.2 0 0.0 0 0.0 0 0.0 0 0.0 6 31
146 146 CYS C t > T - 0 0 -168.1 94.5 -179.4 -159.1 48.2 128.1 144 -0.9 149 -1.0 0 0.0 0 0.0 11 36
147 147 PRO P T T 3 TS+ 0 0 -49.6 -39.5 -177.6 36.8 92.5 35.2 0 0.0 0 0.0 0 0.0 0 0.0 6 29
148 148 TYR Y T h > 3 TS+ 0 0 -97.8 -2.4 179.9 91.0 90.0 60.6 0 0.0 152 -1.0 0 0.0 0 0.0 9 36
149 149 CYS C H H > < TS+ 0 0 -59.2 -43.3 179.9 59.5 80.5 27.7 146 -1.0 153 -2.0 0 0.0 0 0.0 14 52
150 150 PRO P H H > TS+ 0 0 -55.7 -36.5 179.2 59.6 98.7 30.2 0 0.0 154 -3.0 0 0.0 0 0.0 11 53
151 151 LEU L H H > TS+ 0 0 -57.9 -45.7 -179.2 43.9 108.3 21.5 0 0.0 155 -2.0 0 0.0 0 0.0 8 53
152 152 ALA A H H X TS+ 0 0 -68.1 -38.6 179.6 49.5 114.0 29.3 148 -1.0 156 -2.2 0 0.0 0 0.0 13 64
153 153 VAL V H H X TS+ 0 0 -66.8 -45.0 179.3 48.7 111.8 21.0 149 -2.0 157 -2.3 0 0.0 0 0.0 13 73
154 154 ARG R H H X TS+ 0 0 -63.2 -36.5 -179.7 52.7 109.6 26.6 150 -3.0 158 -2.4 0 0.0 0 0.0 10 64
155 155 MET M H H X TS+ 0 0 -64.6 -45.4 -179.5 47.5 110.0 17.9 151 -2.0 159 -2.0 0 0.0 0 0.0 9 67
156 156 ALA A H H X TS+ 0 0 -60.7 -39.4 -179.3 48.0 114.1 28.0 152 -2.2 160 -1.6 0 0.0 0 0.0 13 80
157 157 HIS H H H X TS+ 0 0 -71.6 -35.3 178.3 53.5 107.7 31.8 153 -2.3 161 -2.3 0 0.0 0 0.0 15 73
158 158 LYS K H H X TS+ 0 0 -66.9 -36.6 178.8 53.0 107.9 28.8 154 -2.4 162 -2.2 0 0.0 0 0.0 10 69
159 159 PHE F H H X TS+ 0 0 -63.4 -43.1 -179.0 48.4 109.4 22.7 155 -2.0 163 -2.1 0 0.0 0 0.0 12 69
160 160 ALA A H H X TS+ 0 0 -63.7 -43.1 -179.8 50.8 110.4 24.5 156 -1.6 164 -2.0 0 0.0 0 0.0 16 70
161 161 ILE I H H X TS+ 0 0 -61.8 -46.4 -179.0 47.7 111.1 21.6 157 -2.3 165 -2.7 0 0.0 0 0.0 17 60
162 162 GLU E H H X TS+ 0 0 -63.6 -43.0 179.2 49.8 111.3 24.5 158 -2.2 166 -2.3 0 0.0 0 0.0 14 51
163 163 ASN N H H < >TS+ 0 0 -64.5 -33.7 178.5 48.8 112.4 31.5 159 -2.1 169 -1.8 0 0.0 168 -1.7 16 50
164 164 THR T H H < >5TS+ 0 0 -70.1 -43.5 179.3 53.1 108.7 21.0 160 -2.0 167 -1.8 0 0.0 0 0.0 14 51
165 165 LYS K H H < 35TS+ 0 0 -55.8 -43.2 -179.8 59.9 102.1 25.5 161 -2.7 0 0.0 0 0.0 0 0.0 11 41
166 166 ALA A T h < 35TS- 0 0 -62.7 -13.1 179.5 -109.3 120.7 52.3 162 -2.3 0 0.0 0 0.0 0 0.0 9 34
167 167 GLY G T T <5TS+ 0 0 96.8 3.1 179.9 93.2 98.6 61.1 164 -1.8 0 0.0 0 0.0 0 0.0 6 29
168 168 LYS K t A e> T - 0 142 -81.8 97.5 -176.4 -156.9 14.0 133.2 96 -2.9 180 -1.4 175 -0.5 181 -0.9 15 60
178 178 ALA A G e 4 > TS+ 0 0 -47.4 -40.2 -179.7 62.1 84.6 40.1 142 -2.3 181 -0.6 176 -1.2 0 0.0 11 50
179 179 ILE I G T 4 3 TS+ 0 0 -57.8 -36.6 -179.6 42.2 109.9 29.7 0 0.0 0 0.0 0 0.0 0 0.0 6 43
180 180 GLU E G T 4 < TS+ 0 0 -85.1 -15.8 -179.9 42.3 120.6 52.0 177 -1.4 0 0.0 0 0.0 0 0.0 7 42
181 181 TYR Y h X < T + 0 0 -129.2 63.7 -179.3 153.4 64.7 120.5 177 -0.9 185 -2.3 178 -0.6 0 0.0 10 42
182 182 PRO P H H > TS+ 0 0 -61.9 -38.2 -179.3 53.4 73.2 30.1 0 0.0 186 -2.8 0 0.0 0 0.0 8 34
183 183 GLU E H H > TS+ 0 0 -63.5 -40.7 179.7 45.8 112.1 25.4 0 0.0 187 -1.7 0 0.0 0 0.0 6 22
184 184 TRP W H H > TS+ 0 0 -67.8 -45.1 179.5 47.5 114.1 24.9 0 0.0 188 -1.0 0 0.0 0 0.0 8 36
185 185 ALA A H H < >>TS+ 0 0 -63.7 -40.9 -179.3 52.2 110.8 25.3 181 -2.3 190 -2.1 0 0.0 188 -0.6 11 35
186 186 ASP D H H < >5TS+ 0 0 -63.4 -36.4 179.4 63.1 100.2 29.0 182 -2.8 189 -1.8 0 0.0 0 0.0 8 27
187 187 GLN Q H H < 35TS+ 0 0 -56.0 -35.5 -179.2 37.7 111.4 32.6 183 -1.7 0 0.0 0 0.0 0 0.0 7 27
188 188 TYR Y T h < <5TS- 0 0 -106.4 21.9 179.4 -114.7 113.1 84.1 184 -1.0 0 0.0 185 -0.6 0 0.0 6 34
189 189 ASN N T T <5T - 0 0 46.3 53.0 -179.1 -172.0 45.8 23.9 186 -1.8 191 -0.5 0 0.0 0 0.0 6 29
190 190 VAL V t TS- 136 203 -129.6 119.5 -179.0 -5.8 80.2 171.8 203 -2.3 203 -1.3 0 0.0 0 0.0 13 33
201 201 ASN N T e 3 TS- 0 0 65.0 35.8 178.7 -57.3 131.5 30.6 135 -2.2 0 0.0 0 0.0 0 0.0 7 26
202 202 GLY G T T 3 TS+ 0 0 79.2 -5.2 179.7 109.3 115.1 67.5 0 0.0 0 0.0 0 0.0 0 0.0 8 26
203 203 GLU E E E AG < TS- 200 0 -110.2 141.9 179.9 -108.4 74.0 149.7 200 -1.3 200 -2.3 0 0.0 0 0.0 6 25
204 204 ASP D E E AG + 199 0 -62.6 137.9 179.2 159.4 43.2 110.3 0 0.0 0 0.0 0 0.0 0 0.0 9 32
205 205 ARG R E E A* + 0 0 -127.5 -41.2 -178.9 14.8 61.3 51.4 198 -2.4 0 0.0 0 0.0 0 0.0 9 29
206 206 VAL V E E AG - 198 0 -145.2 137.5 178.2 -179.4 53.1 176.5 198 -1.6 198 -3.2 0 0.0 0 0.0 11 37
207 207 GLU E E E AG + 197 0 -134.7 134.0 178.7 154.1 16.9 178.2 0 0.0 0 0.0 0 0.0 0 0.0 9 45
208 208 PHE F E E AG - 196 0 -155.3 162.5 -179.0 -126.9 31.6 168.1 196 -2.2 196 -3.4 0 0.0 0 0.0 7 40
209 209 GLU E E E AG + 195 0 -118.3 143.4 179.3 42.2 60.9 157.5 0 0.0 0 0.0 0 0.0 0 0.0 9 38
210 210 GLY G S e S- 0 0 108.0 151.1 178.4 -78.0 84.5 92.9 194 -3.0 212 -0.9 0 0.0 0 0.0 12 39
211 211 ALA A - 0 0 -86.6 108.3 -179.8 -163.2 51.7 139.7 0 0.0 0 0.0 0 0.0 0 0.0 9 41
212 212 TYR Y - 0 0 -91.7 149.9 179.5 -99.2 25.8 129.8 210 -0.9 0 0.0 0 0.0 0 0.0 8 35
213 213 PRO P h > T - 0 0 -61.6 164.2 -178.8 -95.8 44.7 101.5 0 0.0 217 -2.7 0 0.0 0 0.0 6 31
214 214 GLU E H H > TS+ 0 0 -47.8 -51.4 -179.6 49.3 122.6 28.6 0 0.0 218 -2.6 0 0.0 0 0.0 8 36
215 215 LYS K H H > TS+ 0 0 -58.3 -47.5 -179.2 42.8 115.1 23.3 0 0.0 219 -2.2 0 0.0 0 0.0 8 29
216 216 MET M H H > TS+ 0 0 -68.8 -37.0 179.1 52.5 113.1 30.3 0 0.0 220 -2.0 0 0.0 0 0.0 8 31
217 217 PHE F H H X TS+ 0 0 -64.2 -45.8 179.1 48.2 110.4 21.6 213 -2.7 221 -1.8 0 0.0 0 0.0 9 49
218 218 LEU L H H X TS+ 0 0 -59.4 -46.4 -179.6 55.1 108.3 20.1 214 -2.6 222 -2.7 0 0.0 0 0.0 9 51
219 219 GLU E H H X TS+ 0 0 -53.2 -44.8 179.8 52.3 105.8 25.4 215 -2.2 223 -2.4 0 0.0 0 0.0 8 35
220 220 LYS K H H X TS+ 0 0 -58.4 -45.3 179.9 46.9 110.9 25.2 216 -2.0 224 -1.0 0 0.0 0 0.0 9 41
221 221 LEU L H H X TS+ 0 0 -65.1 -44.2 -179.7 49.7 111.7 25.7 217 -1.8 225 -0.7 0 0.0 0 0.0 10 57
222 222 LEU L H H X > TS+ 0 0 -64.0 -38.3 179.9 55.7 106.9 26.4 218 -2.7 225 -1.0 0 0.0 226 -0.7 8 40
223 223 SER S H H < 3 TS+ 0 0 -63.7 -28.2 -179.7 55.3 103.3 38.0 219 -2.4 0 0.0 0 0.0 0 0.0 7 28
224 224 ALA A H H < 3 TS+ 0 0 -77.9 -16.8 -179.6 55.1 104.2 48.3 220 -1.0 0 0.0 0 0.0 0 0.0 11 34
225 225 LEU L H H < < T 0 0 -88.0 -17.9 -179.9 999.9 999.9 51.0 222 -1.0 0 0.0 221 -0.7 0 0.0 7 33
226 226 SER S h < T 0 0 2.9 999.9 999.9 999.9 999.9 64.3 222 -0.7 0 0.0 0 0.0 0 0.0 4 23
1a8l-.pdb
1A8L OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SS HHHHHHHHHHTGGG S EEEEEEE SSS TTHHHHHHHHHHHHTT TTEEEEEEETTSHHHHHHHHHTT SSSEEEEEETTB SEEEES Kabs/Sand
chirality ++--++++++++++++++++-------+--+-++++++++++++++++++-+++------++-+++++++++-+++-++-------+-+-++-----++ chirality
bends SS SSSSSSSSSSSSSS S SSS SSSSSSSSSSSSSSSS SS SSSSSSSSSSSSS SSS SSS S S bends
turns TTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTT TTTT T turns
5-turns >>555<< >5555< 5-turns
3-turns >>3<< >33< >>><33< >33< >33< > 3-turns
bridge-2 BBBBBB CC A dddd bridge-2
bridge-1 aaaaaaa aaaaaaa BBBBBB A CC bridge-1
sheets AAAAAAA AAAAAAA AAAAAA AAAA sheets
4-turns >>>>XXXX<<<< >>>>XXXXXX<<<< >>>>XXX<<<< 4-turns
summary SShHHHHHHHHHHhGGGg SeEEEEEEE SSStThHHHHHHHHHHHHhTtTeEEEEEEEeThHHHHHHHHHhTt SSSEEEEEEeTB eEEEES t summary
sequence MGLISDADKKVIKEEFFSKMVNPVKLIVFVRKDHCQYCDQLKQLVQELSELTDKLSYEIVDFDTPEGKELAKRYRIDRAPATTITQDGKDFGVRYFGLPA sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand TTHHHHHHHHHHHHHHT HHHHHHHTT S EEEEEEE SS TTHHHHHHHHHHHHHHHHHTT EEEEEEEGGG HHHHHHTT SS EEEEEE Kabs/Sand
chirality -++++++++++++++-+--+--+++++++++++-------+--++-+++++++++++++++++++-+-++-------++++++++++--++-+------- chirality
bends SSSSSSSSSSSSSSSS SSSSSSSSS S SS SSSSSSSSSSSSSSSSSSSSS SSS SSSSSSS SS S bends
turns TTTTTTTTTTTTTTTTTT TTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTT T turns
5-turns >5555< >5555< >5555< 5-turns
3-turns >3<< >>3<< >33< >33< >>3<< >>3<< > 3-turns
bridge-2 FFFFFF eeeeeee GGGGGG bridge-2
bridge-1 eeeeeee dddd FFFFFF bridge-1
sheets AAAAAAA AAAAAAA AAAAAA sheets
4-turns >>>>XXXXXXXX<<<< >>>>X>>>XXXXXXXXXXX<<<< >444X>>><<<< 4-turns
summary ThHHHHHHHHHHHHHHht hHHHHHHHhTt SeEEEEEEE SStThHHHHHHHHHHHHHHHHHhTt eEEEEEEEeTThHHHHHHhTt SSeEEEEEE summary
sequence GHEFAAFLEDIVDVSREETNLMDETKQAIRNIDQDVRILVFVTPTCPYCPLAVRMAHKFAIENTKAGKGKILGDMVEAIEYPEWADQYNVMAVPKIVIQV sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand TTEEEEEEES HHHHHHHHHHHH Kabs/Sand
chirality -+-++-+-+----+++++++++++ chirality
bends SSS S SSSSSSSSSSS bends
turns TTT TTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns 33< >33< 3-turns
bridge-2 bridge-2
bridge-1 GG*GGGG bridge-1
sheets AAAAAAA sheets
4-turns >>>>XXXXXX<<<< 4-turns
summary eTEEEEEEEe hHHHHHHHHHHHHh summary
sequence NGEDRVEFEGAYPEKMFLEKLLSALS sequence
210 220