Secondary structure calculation program - copyright by David Keith Smith, 1989
1qsgA.pdb
1QSG OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 258
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 2 GLY G t > T 0 0 999.9 172.8 -174.3 999.9 999.9 999.9 0 0.0 4 -1.7 0 0.0 0 0.0 6 23
2 A 3 PHE F T T 3 T + 0 0 -78.6 -0.2 174.7 54.0 999.9 66.3 0 0.0 0 0.0 0 0.0 0 0.0 8 32
3 A 4 LEU L T T > TS+ 0 0 -112.4 14.4 177.5 139.7 74.6 80.2 30 -2.5 6 -2.0 0 0.0 0 0.0 12 41
4 A 5 SER S T T < TS+ 0 0 -56.7 132.2 180.0 19.4 72.2 111.0 1 -1.7 0 0.0 0 0.0 0 0.0 9 28
5 A 6 GLY G T T 3 TS+ 0 0 87.8 -2.1 178.7 117.9 98.4 56.6 31 -0.8 0 0.0 0 0.0 0 0.0 7 32
6 A 7 LYS K e < T - 0 0 -99.3 152.4 175.8 -151.6 51.6 143.6 3 -2.0 33 -2.1 0 0.0 0 0.0 10 47
7 A 8 ARG R E E Aa - 33 0 -122.0 108.9 -175.3 -179.0 21.2 167.7 0 0.0 85 -2.5 0 0.0 0 0.0 11 55
8 A 9 ILE I E E Aa - 34 0 -118.9 133.5 176.6 -143.5 21.0 163.4 33 -2.0 35 -1.5 0 0.0 0 0.0 13 73
9 A 10 LEU L E E Aab - 35 87 -90.5 129.5 -179.7 -156.1 18.2 143.0 86 -1.8 88 -2.5 0 0.0 11 -0.5 11 74
10 A 11 VAL V E E Aab - 36 88 -115.2 120.1 176.9 -175.0 10.5 157.0 35 -2.8 37 -1.7 0 0.0 0 0.0 15 71
11 A 12 THR T e + 0 0 -99.3 168.6 173.0 42.0 55.6 118.0 88 -1.9 0 0.0 9 -0.5 0 0.0 13 67
12 A 13 GLY G + 0 0 78.9 9.0 174.4 151.7 53.9 60.3 0 0.0 14 -0.9 0 0.0 0 0.0 12 64
13 A 14 VAL V + 0 0 -75.7 110.2 178.8 153.1 7.0 130.5 0 0.0 0 0.0 0 0.0 0 0.0 13 59
14 A 15 ALA A - 0 0 -104.0 -34.1 177.9 -20.7 65.8 44.0 12 -0.9 0 0.0 0 0.0 0 0.0 9 48
15 A 16 SER S S t > TS- 0 0 -159.1 -177.4 -180.0 -79.5 78.6 160.0 0 0.0 18 -1.2 0 0.0 0 0.0 7 41
16 A 17 LYS K T T 3 TS+ 0 0 -69.6 -15.2 178.9 57.3 125.8 44.4 0 0.0 0 0.0 0 0.0 0 0.0 7 36
17 A 18 LEU L T T 3 TS+ 0 0 -86.1 -16.7 -175.9 117.6 82.1 51.4 0 0.0 0 0.0 0 0.0 0 0.0 11 33
18 A 19 SER S S h > X TS- 0 0 -53.0 142.3 172.7 -129.3 71.1 99.0 15 -1.2 22 -1.5 0 0.0 21 -0.6 13 50
19 A 20 ILE I H H > 3 TS+ 0 0 -57.5 -38.9 -179.9 55.7 111.8 21.5 0 0.0 23 -2.1 0 0.0 0 0.0 12 56
20 A 21 ALA A H H > 3 TS+ 0 0 -67.1 -26.1 175.2 57.6 101.1 39.4 0 0.0 24 -2.4 0 0.0 0 0.0 14 63
21 A 22 TYR Y H H > < TS+ 0 0 -64.5 -48.5 177.1 45.3 108.7 19.3 18 -0.6 25 -2.6 0 0.0 0 0.0 12 58
22 A 23 GLY G H H X TS+ 0 0 -60.7 -40.4 179.9 51.3 113.2 27.5 18 -1.5 26 -2.0 0 0.0 0 0.0 14 50
23 A 24 ILE I H H X TS+ 0 0 -63.4 -47.0 177.9 48.7 110.4 19.6 19 -2.1 27 -2.7 0 0.0 0 0.0 15 65
24 A 25 ALA A H H X TS+ 0 0 -57.0 -51.5 -179.8 50.5 110.4 18.8 20 -2.4 28 -2.8 0 0.0 0 0.0 11 69
25 A 26 GLN Q H H X TS+ 0 0 -57.8 -42.4 179.2 46.8 112.5 22.3 21 -2.6 29 -2.2 0 0.0 0 0.0 10 53
26 A 27 ALA A H H X TS+ 0 0 -68.9 -40.5 179.0 48.9 112.2 24.5 22 -2.0 30 -1.4 0 0.0 0 0.0 12 48
27 A 28 MET M H H < >TS+ 0 0 -65.9 -35.5 176.5 51.4 110.9 25.9 23 -2.7 32 -2.2 0 0.0 0 0.0 13 57
28 A 29 HIS H H H < >5TS+ 0 0 -63.7 -45.6 176.3 53.8 106.9 18.4 24 -2.8 31 -2.0 0 0.0 0 0.0 11 45
29 A 30 ARG R H H < 35TS+ 0 0 -56.1 -34.5 -179.8 51.0 108.0 32.2 25 -2.2 0 0.0 0 0.0 0 0.0 8 36
30 A 31 GLU E T h < 35TS- 0 0 -94.1 19.3 173.2 -99.2 124.8 78.6 26 -1.4 3 -2.5 0 0.0 0 0.0 11 34
31 A 32 GLY G T T <5T + 0 0 84.0 6.7 175.7 147.2 68.0 56.5 28 -2.0 5 -0.8 0 0.0 0 0.0 12 33
32 A 33 ALA A t > TS- 0 0 -156.9 178.6 -173.1 -76.3 78.7 155.9 0 0.0 43 -1.7 0 0.0 44 -0.6 9 30
41 A 42 ASP D T T 4 3 TS+ 0 0 -67.6 -16.2 173.6 69.6 116.1 45.5 0 0.0 0 0.0 0 0.0 0 0.0 8 22
42 A 43 LYS K T T 4 3 TS+ 0 0 -68.4 -22.0 178.0 38.9 108.2 38.7 0 0.0 0 0.0 0 0.0 0 0.0 5 21
43 A 44 LEU L T h > < TS+ 0 0 -98.5 -12.3 -172.3 93.0 91.4 57.4 40 -1.7 47 -2.2 0 0.0 0 0.0 10 29
44 A 45 LYS K H H X TS+ 0 0 -55.7 -52.3 -178.7 48.8 82.3 24.7 40 -0.6 48 -2.2 0 0.0 0 0.0 10 29
45 A 46 GLY G H H > TS+ 0 0 -53.3 -55.3 -177.3 43.9 114.7 18.5 0 0.0 49 -1.9 0 0.0 0 0.0 8 27
46 A 47 ARG R H H > TS+ 0 0 -64.0 -37.0 178.3 50.5 113.0 32.5 0 0.0 50 -2.0 0 0.0 0 0.0 7 34
47 A 48 VAL V H H X TS+ 0 0 -69.7 -32.8 178.2 54.2 108.1 29.3 43 -2.2 51 -2.5 0 0.0 0 0.0 14 43
48 A 49 GLU E H H X TS+ 0 0 -63.4 -41.1 179.5 48.2 109.7 20.6 44 -2.2 52 -2.0 0 0.0 0 0.0 10 37
49 A 50 GLU E H H X TS+ 0 0 -64.6 -44.2 -179.7 48.9 111.0 26.6 45 -1.9 53 -1.9 0 0.0 0 0.0 8 31
50 A 51 PHE F H H X TS+ 0 0 -63.0 -44.0 176.1 50.4 111.2 21.3 46 -2.0 54 -0.8 0 0.0 0 0.0 8 42
51 A 52 ALA A H H < >>TS+ 0 0 -57.4 -46.5 179.4 54.2 107.4 24.4 47 -2.5 56 -2.8 0 0.0 54 -1.0 14 44
52 A 53 ALA A H H < >5TS+ 0 0 -57.8 -42.5 175.5 56.3 103.0 25.3 48 -2.0 55 -1.8 0 0.0 0 0.0 9 27
53 A 54 GLN Q H H < 35TS+ 0 0 -62.6 -20.3 178.3 47.7 108.9 43.2 49 -1.9 0 0.0 0 0.0 0 0.0 7 29
54 A 55 LEU L T h < <5TS- 0 0 -105.1 15.9 179.2 -103.2 124.6 83.3 51 -1.0 0 0.0 50 -0.8 0 0.0 8 36
55 A 56 GLY G T T <5TS+ 0 0 74.4 17.8 -178.6 126.8 79.8 45.7 52 -1.8 0 0.0 0 0.0 0 0.0 6 29
56 A 57 SER S t T - 0 0 -108.7 112.7 -173.8 -154.3 17.6 167.0 0 0.0 66 -1.8 0 0.0 0 0.0 10 44
64 A 65 VAL V T T 3 TS+ 0 0 -76.7 5.4 169.6 79.7 84.0 61.6 62 -0.6 0 0.0 0 0.0 0 0.0 10 47
65 A 66 ALA A T T 3 TS+ 0 0 -74.1 -18.6 -174.1 61.9 92.1 45.7 0 0.0 0 0.0 0 0.0 0 0.0 7 39
66 A 67 GLU E h > < T - 0 0 -119.3 126.2 178.7 -156.6 65.2 157.3 63 -1.8 70 -1.8 0 0.0 0 0.0 7 29
67 A 68 ASP D H H > TS+ 0 0 -61.0 -37.8 -179.7 55.7 99.3 26.0 0 0.0 71 -2.6 0 0.0 0 0.0 8 27
68 A 69 ALA A H H > TS+ 0 0 -65.0 -35.2 177.3 51.3 105.3 29.5 0 0.0 72 -2.5 0 0.0 0 0.0 6 23
69 A 70 SER S H H > TS+ 0 0 -67.8 -42.4 177.6 47.8 110.7 24.2 0 0.0 73 -2.1 0 0.0 0 0.0 11 32
70 A 71 ILE I H H X TS+ 0 0 -64.2 -43.0 178.5 48.2 113.7 20.9 66 -1.8 74 -2.3 0 0.0 0 0.0 14 45
71 A 72 ASP D H H X TS+ 0 0 -64.2 -44.4 178.4 48.7 111.1 21.9 67 -2.6 75 -2.1 0 0.0 0 0.0 9 32
72 A 73 THR T H H X TS+ 0 0 -62.5 -42.3 177.2 52.4 110.5 24.2 68 -2.5 76 -2.3 0 0.0 0 0.0 8 30
73 A 74 MET M H H X TS+ 0 0 -58.7 -46.0 -178.1 47.8 109.8 19.7 69 -2.1 77 -2.6 0 0.0 0 0.0 11 44
74 A 75 PHE F H H X TS+ 0 0 -69.7 -29.4 173.8 52.8 110.0 29.4 70 -2.3 78 -1.9 0 0.0 0 0.0 10 47
75 A 76 ALA A H H X TS+ 0 0 -67.0 -41.7 176.0 45.8 111.8 23.0 71 -2.1 79 -0.6 0 0.0 0 0.0 8 34
76 A 77 GLU E H H < > TS+ 0 0 -66.9 -41.7 177.9 51.6 111.6 24.6 72 -2.3 79 -1.1 0 0.0 0 0.0 9 30
77 A 78 LEU L H H X > TS+ 0 0 -60.0 -40.6 -179.0 64.0 101.3 26.2 73 -2.6 81 -3.2 0 0.0 80 -1.6 11 43
78 A 79 GLY G H H < 3 TS+ 0 0 -57.3 -24.9 177.7 67.5 89.0 43.3 74 -1.9 0 0.0 0 0.0 0 0.0 10 35
79 A 80 LYS K T h < < TS+ 0 0 -69.0 -26.8 177.6 19.6 119.3 42.6 76 -1.1 0 0.0 75 -0.6 0 0.0 7 21
80 A 81 VAL V T T 4 < TS+ 0 0 -111.7 -30.2 179.8 35.1 136.5 48.0 77 -1.6 0 0.0 0 0.0 0 0.0 6 28
81 A 82 TRP W t < T + 0 0 -127.6 80.7 178.3 170.2 57.7 136.1 77 -3.2 0 0.0 0 0.0 0 0.0 7 37
82 A 83 PRO P S S S+ 0 0 -55.7 -39.2 172.6 20.8 82.4 27.5 0 0.0 0 0.0 0 0.0 0 0.0 8 28
83 A 84 LYS K S S S+ 0 0 -124.9 148.6 176.8 168.2 77.7 164.7 0 0.0 0 0.0 0 0.0 0 0.0 8 35
84 A 85 PHE F E E A d - 0 134 -153.7 -179.6 -168.2 -113.5 37.4 151.3 133 -2.3 135 -2.4 0 0.0 0 0.0 12 48
85 A 86 ASP D E E A * - 0 0 -114.4 16.1 176.9 -63.3 67.1 75.5 7 -2.5 139 -2.0 0 0.0 0 0.0 13 56
86 A 87 GLY G E E A d - 0 139 134.7 -178.8 -179.4 -109.7 44.2 139.0 0 0.0 9 -1.8 0 0.0 0 0.0 12 71
87 A 88 PHE F E E Abd - 9 140 -149.6 160.9 175.2 -127.8 12.3 172.0 139 -0.7 141 -1.7 0 0.0 0 0.0 11 78
88 A 89 VAL V E E Abd - 10 141 -111.7 121.7 -178.8 -157.6 18.4 159.7 9 -2.5 11 -1.9 0 0.0 90 -0.7 12 73
89 A 90 HIS H E E A d + 0 142 -101.1 105.6 -177.6 160.9 23.9 155.0 141 -3.0 143 -0.6 0 0.0 0 0.0 12 73
90 A 91 SER S + 0 0 -128.8 67.6 -167.1 121.1 32.3 130.9 88 -0.7 0 0.0 0 0.0 0 0.0 11 69
91 A 92 ILE I + 0 0 -139.1 131.3 175.8 154.7 24.8 177.0 0 0.0 0 0.0 0 0.0 0 0.0 9 62
92 A 93 GLY G + 0 0 -157.7 151.9 178.1 165.8 5.9 170.8 0 0.0 0 0.0 0 0.0 0 0.0 7 66
93 A 94 PHE F + 0 0 -165.6 146.6 166.2 165.0 10.2 156.3 0 0.0 0 0.0 0 0.0 0 0.0 8 52
94 A 95 ALA A - 0 0 -152.9 145.9 175.7 -88.2 52.6 163.1 0 0.0 0 0.0 0 0.0 0 0.0 11 45
95 A 96 PRO P g > T - 0 0 -52.8 140.3 -174.8 -116.4 42.3 107.3 0 0.0 98 -2.3 0 0.0 0 0.0 9 38
96 A 97 GLY G G G > TS+ 0 0 -55.9 -35.5 176.3 65.8 110.2 38.0 0 0.0 99 -1.6 0 0.0 0 0.0 7 36
97 A 98 ASP D G G > TS+ 0 0 -58.2 -22.1 178.9 67.8 91.2 46.3 0 0.0 100 -0.8 0 0.0 0 0.0 6 33
98 A 99 GLN Q G G < TS+ 0 0 -68.3 -28.9 -170.2 55.1 95.2 39.0 95 -2.3 0 0.0 0 0.0 0 0.0 13 42
99 A 100 LEU L G G < TS+ 0 0 -101.5 25.4 -177.9 90.4 85.2 92.6 96 -1.6 200 -1.1 0 0.0 0 0.0 15 42
100 A 101 ASP D S g < TS- 0 0 -130.8 113.7 174.0 -36.9 86.2 158.8 97 -0.8 0 0.0 0 0.0 0 0.0 12 30
101 A 102 GLY G S S S+ 0 0 82.0 -163.3 -172.8 19.9 104.9 104.8 0 0.0 0 0.0 0 0.0 0 0.0 8 26
102 A 103 ASP D h > T - 0 0 -49.5 125.9 -179.3 -140.1 65.6 98.8 0 0.0 106 -1.9 0 0.0 0 0.0 8 24
103 A 104 TYR Y H H > TS+ 0 0 -55.9 -47.9 -176.0 50.1 97.6 28.7 0 0.0 107 -2.3 0 0.0 0 0.0 13 33
104 A 105 VAL V H H 4 TS+ 0 0 -66.3 -36.2 175.0 47.9 112.8 24.5 0 0.0 0 0.0 0 0.0 0 0.0 5 25
105 A 106 ASN N H H 4 TS+ 0 0 -67.4 -36.6 -175.2 43.0 116.6 27.8 0 0.0 0 0.0 0 0.0 0 0.0 6 21
106 A 107 ALA A H H < TS+ 0 0 -84.5 -32.4 -178.3 92.7 90.0 32.4 102 -1.9 0 0.0 0 0.0 0 0.0 11 31
107 A 108 VAL V h < T + 0 0 -66.5 137.8 177.8 178.5 50.2 103.5 103 -2.3 0 0.0 0 0.0 0 0.0 11 32
108 A 109 THR T h > T - 0 0 -133.7 164.8 -177.2 -109.1 41.8 159.6 0 0.0 112 -2.2 0 0.0 0 0.0 7 27
109 A 110 ARG R H H > TS+ 0 0 -63.8 -42.1 179.2 43.5 120.4 25.1 0 0.0 113 -1.9 0 0.0 0 0.0 6 23
110 A 111 GLU E H H > TS+ 0 0 -69.5 -43.0 177.7 51.9 112.6 29.5 0 0.0 114 -2.4 0 0.0 0 0.0 6 24
111 A 112 GLY G H H > TS+ 0 0 -56.2 -44.4 177.0 47.3 111.8 25.6 0 0.0 115 -2.1 0 0.0 0 0.0 11 33
112 A 113 PHE F H H X TS+ 0 0 -61.8 -45.7 179.8 53.4 110.3 27.2 108 -2.2 116 -2.1 0 0.0 0 0.0 11 37
113 A 114 LYS K H H X TS+ 0 0 -60.4 -48.2 179.2 43.9 111.6 14.7 109 -1.9 117 -2.5 0 0.0 0 0.0 8 33
114 A 115 ILE I H H X TS+ 0 0 -64.4 -44.6 179.5 54.2 111.5 24.7 110 -2.4 118 -2.7 0 0.0 0 0.0 11 39
115 A 116 ALA A H H X TS+ 0 0 -54.8 -48.2 -176.1 39.3 114.6 22.1 111 -2.1 119 -2.2 0 0.0 0 0.0 16 44
116 A 117 HIS H H H X >TS+ 0 0 -75.7 -38.3 179.7 52.9 115.2 29.5 112 -2.1 121 -2.3 0 0.0 120 -1.7 13 43
117 A 118 ASP D H H < >TS+ 0 0 -60.7 -50.5 -177.4 31.8 119.6 18.1 113 -2.5 122 -1.6 0 0.0 0 0.0 10 40
118 A 119 ILE I H H < 5TS+ 0 0 -79.5 -35.5 -174.9 38.8 126.8 29.3 114 -2.7 0 0.0 0 0.0 0 0.0 14 49
119 A 120 SER S H H < 5TS+ 0 0 -90.9 -19.7 -177.8 10.8 134.4 46.8 115 -2.2 0 0.0 0 0.0 0 0.0 14 56
120 A 121 SER S T h X >5TS+ 0 0 -123.2 -54.3 -178.3 50.9 122.1 45.1 116 -1.7 123 -1.3 0 0.0 124 -0.7 14 54
121 A 122 TYR Y H H > > 3 < TS+ 0 0 -64.4 -45.7 178.6 37.8 111.2 22.5 120 -1.3 127 -1.3 0 0.0 0 0.0 12 64
124 A 125 VAL V H H X < TS+ 0 0 -76.0 -29.8 175.8 61.7 110.4 34.8 120 -0.7 128 -2.4 121 -0.6 0 0.0 10 55
125 A 126 ALA A H H X TS+ 0 0 -59.6 -40.0 178.0 46.7 106.3 18.7 121 -2.2 129 -2.0 0 0.0 0 0.0 10 47
126 A 127 MET M H H X TS+ 0 0 -67.5 -40.5 179.6 52.0 110.9 26.6 122 -2.0 130 -1.2 0 0.0 0 0.0 9 61
127 A 128 ALA A H H X TS+ 0 0 -64.7 -38.0 -180.0 51.1 108.7 27.2 123 -1.3 131 -0.9 0 0.0 0 0.0 8 57
128 A 129 LYS K H H < TS+ 0 0 -65.3 -44.7 -174.8 49.4 110.1 24.1 124 -2.4 0 0.0 0 0.0 0 0.0 7 39
129 A 130 ALA A H H < TS+ 0 0 -73.0 -20.4 -179.7 30.7 121.7 46.1 125 -2.0 0 0.0 0 0.0 0 0.0 9 40
130 A 131 CYS C H H X > TS+ 0 0 -116.5 10.6 -172.0 114.3 82.0 71.3 126 -1.2 133 -2.2 0 0.0 134 -0.6 9 50
131 A 132 ARG R G h < > TS+ 0 0 -54.9 -41.7 -179.8 48.2 79.1 30.1 127 -0.9 134 -1.1 0 0.0 0 0.0 7 43
132 A 133 SER S G T 4 3 TS+ 0 0 -78.4 -6.7 178.4 60.2 105.8 52.4 0 0.0 0 0.0 0 0.0 0 0.0 4 35
133 A 134 MET M G e 4 < TS+ 0 0 -93.0 -7.4 -175.0 104.5 81.5 60.9 130 -2.2 84 -2.3 0 0.0 0 0.0 9 39
134 A 135 LEU L E E T - 0 0 -73.9 153.3 172.6 -86.2 37.7 113.6 84 -2.4 138 -1.6 0 0.0 0 0.0 9 35
136 A 137 PRO P E E A* 3 TS+ 0 0 -52.6 138.2 -179.2 36.8 120.1 112.4 0 0.0 0 0.0 0 0.0 0 0.0 8 33
137 A 138 GLY G E E A* 3 TS+ 0 0 92.4 0.7 -178.6 148.3 85.6 58.8 180 -2.0 0 0.0 0 0.0 0 0.0 9 43
138 A 139 SER S E E A*e< T - 0 181 -65.6 162.0 176.9 -154.2 31.0 102.7 135 -1.6 182 -2.2 180 -0.6 0 0.0 13 56
139 A 140 ALA A E E Ade - 86 182 -143.0 137.6 179.6 -160.3 6.6 175.2 85 -2.0 87 -0.7 0 0.0 0 0.0 14 67
140 A 141 LEU L E E Ade - 87 183 -115.4 144.4 -175.8 -172.6 13.4 155.4 182 -2.4 184 -2.1 0 0.0 0 0.0 13 76
141 A 142 LEU L E E Ade + 88 184 -143.1 139.4 175.2 179.9 8.3 179.6 87 -1.7 89 -3.0 0 0.0 0 0.0 14 78
142 A 143 THR T E E Ade - 89 185 -127.7 173.4 179.9 -117.3 26.5 141.3 184 -1.6 186 -1.9 0 0.0 0 0.0 11 71
143 A 144 LEU L E E A e + 0 186 -120.0 122.6 179.4 173.6 32.1 165.5 89 -0.6 0 0.0 0 0.0 0 0.0 11 76
144 A 145 SER S E E A e - 0 187 -117.1 -178.7 -175.7 -142.4 16.7 124.2 186 -2.8 188 -1.8 0 0.0 0 0.0 12 64
145 A 146 TYR Y g > T - 0 0 -147.0 150.8 -179.3 -104.8 32.9 169.3 0 0.0 148 -2.4 0 0.0 0 0.0 10 66
146 A 147 LEU L G G > > TS+ 0 0 -55.8 -16.2 173.5 84.6 107.0 46.5 0 0.0 150 -1.9 0 0.0 149 -1.8 11 50
147 A 148 GLY G G G 4 3 TS+ 0 0 -57.3 -27.8 173.3 64.5 81.2 45.1 0 0.0 0 0.0 0 0.0 0 0.0 13 47
148 A 149 ALA A G G 4 < TS+ 0 0 -60.5 -37.5 -174.4 32.6 112.2 31.3 145 -2.4 0 0.0 0 0.0 0 0.0 14 42
149 A 150 GLU E T g 4 < TS+ 0 0 -92.7 -32.5 -176.3 30.7 124.8 47.9 146 -1.8 0 0.0 0 0.0 0 0.0 7 35
150 A 151 ARG R S t < TS- 0 0 -129.4 155.9 175.6 -104.6 82.7 160.3 146 -1.9 152 -0.5 0 0.0 0 0.0 7 30
151 A 152 ALA A - 0 0 -80.6 117.2 -178.3 -176.8 42.1 137.6 0 0.0 0 0.0 0 0.0 0 0.0 8 25
152 A 153 ILE I t > T - 0 0 -120.0 133.4 179.6 -103.0 31.6 168.1 150 -0.5 156 -1.0 0 0.0 0 0.0 8 38
153 A 154 PRO P T T 4 TS+ 0 0 -53.6 140.3 175.6 1.1 98.5 103.2 0 0.0 155 -1.3 0 0.0 0 0.0 8 38
154 A 155 ASN N T T 4 TS+ 0 0 72.0 -33.1 178.8 90.0 106.3 96.7 0 0.0 0 0.0 0 0.0 0 0.0 11 42
155 A 156 TYR Y T T 4 > T + 0 0 -59.4 -31.3 169.7 149.5 63.6 28.2 153 -1.3 158 -1.8 0 0.0 0 0.0 11 54
156 A 157 ASN N T h X > T + 0 0 43.7 -124.5 -173.0 12.9 61.4 91.4 152 -1.0 159 -2.1 0 0.0 160 -0.7 13 50
157 A 158 VAL V H H > 3 TS+ 0 0 -63.5 -20.6 172.3 70.6 117.7 43.0 0 0.0 161 -2.0 0 0.0 0 0.0 12 53
158 A 159 MET M H H > < TS+ 0 0 -58.1 -33.0 179.9 59.2 92.5 34.7 155 -1.8 162 -2.3 0 0.0 0 0.0 12 59
159 A 160 GLY G H H > < TS+ 0 0 -63.8 -41.2 175.9 47.0 106.2 22.0 156 -2.1 163 -1.9 0 0.0 0 0.0 16 51
160 A 161 LEU L H H X TS+ 0 0 -63.8 -39.5 178.9 51.8 111.2 23.6 156 -0.7 164 -2.1 0 0.0 0 0.0 11 46
161 A 162 ALA A H H X TS+ 0 0 -66.1 -37.8 177.1 49.2 109.7 26.4 157 -2.0 165 -2.3 0 0.0 0 0.0 13 54
162 A 163 LYS K H H X TS+ 0 0 -70.9 -33.3 175.9 54.4 107.2 30.3 158 -2.3 166 -2.5 0 0.0 0 0.0 14 55
163 A 164 ALA A H H X TS+ 0 0 -65.1 -40.9 175.0 48.1 110.0 19.2 159 -1.9 167 -2.0 0 0.0 0 0.0 11 44
164 A 165 SER S H H X TS+ 0 0 -60.9 -43.5 177.7 51.7 110.9 20.5 160 -2.1 168 -2.4 0 0.0 0 0.0 10 46
165 A 166 LEU L H H X TS+ 0 0 -60.6 -47.1 177.4 51.0 107.2 26.5 161 -2.3 169 -2.3 0 0.0 0 0.0 13 58
166 A 167 GLU E H H X TS+ 0 0 -58.7 -43.9 172.1 48.1 111.5 21.8 162 -2.5 170 -1.6 0 0.0 0 0.0 12 51
167 A 168 ALA A H H X TS+ 0 0 -60.6 -40.3 177.7 56.9 107.9 25.4 163 -2.0 171 -2.5 0 0.0 0 0.0 8 42
168 A 169 ASN N H H X TS+ 0 0 -57.8 -41.5 175.1 54.7 102.6 24.2 164 -2.4 172 -2.9 0 0.0 0 0.0 11 47
169 A 170 VAL V H H X TS+ 0 0 -56.5 -45.8 179.6 46.4 110.1 21.7 165 -2.3 173 -2.2 0 0.0 0 0.0 13 52
170 A 171 ARG R H H X TS+ 0 0 -65.7 -46.1 -177.9 45.1 114.6 23.8 166 -1.6 174 -2.3 0 0.0 0 0.0 12 39
171 A 172 TYR Y H H X TS+ 0 0 -67.7 -35.7 175.1 49.7 114.5 25.4 167 -2.5 175 -2.4 0 0.0 0 0.0 9 34
172 A 173 MET M H H X TS+ 0 0 -65.3 -46.8 178.5 48.7 110.9 22.4 168 -2.9 176 -2.5 0 0.0 0 0.0 11 46
173 A 174 ALA A H H X TS+ 0 0 -59.6 -43.4 -179.3 48.8 112.6 23.9 169 -2.2 177 -1.5 0 0.0 0 0.0 14 43
174 A 175 ASN N H H < TS+ 0 0 -68.0 -37.9 178.8 42.1 116.2 26.9 170 -2.3 0 0.0 0 0.0 0 0.0 9 27
175 A 176 ALA A H H < TS+ 0 0 -75.8 -36.1 -171.1 36.7 122.3 32.6 171 -2.4 0 0.0 0 0.0 0 0.0 7 27
176 A 177 MET M H H < >TS+ 0 0 -97.7 -10.2 179.8 85.6 93.9 57.6 172 -2.5 181 -1.7 0 0.0 0 0.0 10 40
177 A 178 GLY G T h < >5TS+ 0 0 -54.2 -52.1 -174.8 58.2 82.2 23.6 173 -1.5 180 -2.1 0 0.0 0 0.0 9 35
178 A 179 PRO P T T 35TS+ 0 0 -57.3 -28.4 176.6 50.9 105.9 28.7 0 0.0 0 0.0 0 0.0 0 0.0 7 26
179 A 180 GLU E T T 35TS- 0 0 -88.5 -1.9 174.2 -93.5 128.5 64.5 0 0.0 0 0.0 0 0.0 0 0.0 6 28
180 A 181 GLY G T e <5TS+ 0 0 104.3 22.7 -176.8 124.6 82.0 44.2 177 -2.1 137 -2.0 0 0.0 138 -0.6 10 36
181 A 182 VAL V E E Ae T - 0 0 -130.3 174.6 175.1 -94.9 64.7 148.2 191 -0.6 197 -1.8 0 0.0 0 0.0 9 41
194 A 195 LEU L T T 4 TS+ 0 0 -59.1 -49.1 -178.4 44.0 126.3 16.9 0 0.0 0 0.0 0 0.0 0 0.0 10 31
195 A 196 ALA A T g 4 > TS+ 0 0 -65.6 -36.5 -179.8 57.9 108.4 23.0 0 0.0 198 -1.9 0 0.0 0 0.0 6 44
196 A 197 ALA A G G 4 > TS+ 0 0 -59.7 -36.2 -179.2 63.3 97.8 27.2 0 0.0 199 -2.1 0 0.0 0 0.0 9 52
197 A 198 SER S G G < 3 TS+ 0 0 -70.1 -6.5 175.7 65.8 90.8 54.3 193 -1.8 0 0.0 0 0.0 0 0.0 9 33
198 A 199 GLY G G G < TS+ 0 0 -85.7 -13.1 -179.4 94.4 81.0 55.3 195 -1.9 0 0.0 0 0.0 0 0.0 9 33
199 A 200 ILE I S g X TS- 0 0 -84.0 129.8 179.4 -108.5 88.8 136.4 196 -2.1 202 -1.6 0 0.0 0 0.0 11 39
200 A 201 LYS K T T 3 TS+ 0 0 -58.6 130.1 -179.9 1.3 98.5 107.1 99 -1.1 0 0.0 0 0.0 0 0.0 8 34
201 A 202 ASP D T h > > TS+ 0 0 62.1 32.9 176.5 151.2 76.9 40.4 0 0.0 205 -1.4 0 0.0 204 -1.0 6 30
202 A 203 PHE F H H > < T + 0 0 -57.8 -36.5 179.3 66.5 67.4 26.5 199 -1.6 206 -2.6 0 0.0 0 0.0 10 33
203 A 204 ARG R H H > 3 TS+ 0 0 -51.6 -41.7 176.5 46.4 102.6 29.3 0 0.0 207 -1.7 0 0.0 0 0.0 6 26
204 A 205 LYS K H H > < TS+ 0 0 -70.9 -38.8 177.0 53.7 108.3 32.4 201 -1.0 208 -2.1 0 0.0 0 0.0 7 25
205 A 206 MET M H H X TS+ 0 0 -60.0 -48.3 -178.5 49.2 110.4 19.8 201 -1.4 209 -2.6 0 0.0 0 0.0 9 38
206 A 207 LEU L H H X TS+ 0 0 -56.5 -49.0 179.7 46.5 112.1 17.7 202 -2.6 210 -2.0 0 0.0 0 0.0 12 40
207 A 208 ALA A H H X TS+ 0 0 -63.0 -42.1 176.7 50.4 112.3 25.7 203 -1.7 211 -1.6 0 0.0 0 0.0 8 30
208 A 209 HIS H H H X TS+ 0 0 -61.5 -49.1 177.5 48.9 110.3 17.6 204 -2.1 212 -1.6 0 0.0 0 0.0 8 35
209 A 210 CYS C H H X TS+ 0 0 -59.6 -39.0 178.9 56.8 107.1 26.4 205 -2.6 213 -2.0 0 0.0 0 0.0 12 41
210 A 211 GLU E H H < TS+ 0 0 -57.9 -44.4 -179.7 45.3 109.7 24.4 206 -2.0 0 0.0 0 0.0 0 0.0 10 34
211 A 212 ALA A H H < TS+ 0 0 -71.5 -34.2 -176.6 32.8 122.4 38.5 207 -1.6 0 0.0 0 0.0 0 0.0 9 29
212 A 213 VAL V H H < TS+ 0 0 -107.6 -2.0 176.6 110.0 85.6 58.3 208 -1.6 0 0.0 0 0.0 0 0.0 10 29
213 A 214 THR T S h < > TS- 0 0 -69.2 138.3 179.2 -123.1 74.9 118.1 209 -2.0 216 -2.2 0 0.0 0 0.0 14 34
214 A 215 PRO P T T 3 TS+ 0 0 -51.8 -40.7 -178.7 49.1 113.4 23.2 0 0.0 0 0.0 0 0.0 0 0.0 8 27
215 A 216 ILE I T T 3 TS- 0 0 -82.1 -1.0 175.5 -132.0 106.9 59.0 248 -1.5 0 0.0 0 0.0 0 0.0 6 28
216 A 217 ARG R S t < TS+ 0 0 55.7 39.4 170.6 76.2 75.2 35.2 213 -2.2 0 0.0 0 0.0 0 0.0 9 26
217 A 218 ARG R S S S- 0 0 -158.1 163.4 175.7 -106.7 83.1 160.8 0 0.0 0 0.0 0 0.0 0 0.0 9 31
218 A 219 THR T - 0 0 -92.9 154.6 -177.3 -101.6 46.0 131.4 0 0.0 0 0.0 0 0.0 0 0.0 13 39
219 A 220 VAL V - 0 0 -75.9 162.1 -179.5 -137.4 32.6 107.4 0 0.0 0 0.0 0 0.0 0 0.0 13 47
220 A 221 THR T h > T - 0 0 -112.1 170.3 175.2 -110.5 25.6 139.2 0 0.0 224 -2.4 0 0.0 0 0.0 7 43
221 A 222 ILE I H H > TS+ 0 0 -68.9 -23.2 176.2 57.1 122.0 42.8 0 0.0 225 -2.5 0 0.0 0 0.0 14 44
222 A 223 GLU E H H > TS+ 0 0 -72.4 -44.6 176.3 48.2 106.1 23.7 0 0.0 226 -2.5 0 0.0 0 0.0 9 38
223 A 224 ASP D H H > TS+ 0 0 -57.9 -48.4 -179.0 41.9 117.7 18.1 0 0.0 227 -1.8 0 0.0 0 0.0 9 41
224 A 225 VAL V H H X TS+ 0 0 -66.6 -39.9 -179.4 54.2 112.7 22.2 220 -2.4 228 -2.3 0 0.0 0 0.0 15 51
225 A 226 GLY G H H X TS+ 0 0 -61.9 -44.4 176.7 49.5 107.7 27.6 221 -2.5 229 -2.7 0 0.0 0 0.0 16 55
226 A 227 ASN N H H X TS+ 0 0 -62.5 -43.0 176.0 46.6 112.6 21.9 222 -2.5 230 -2.1 0 0.0 0 0.0 11 45
227 A 228 SER S H H X TS+ 0 0 -66.7 -35.1 179.2 51.7 112.2 27.5 223 -1.8 231 -2.4 0 0.0 0 0.0 10 53
228 A 229 ALA A H H X TS+ 0 0 -68.6 -43.5 178.2 52.0 107.8 17.1 224 -2.3 232 -1.4 0 0.0 0 0.0 11 70
229 A 230 ALA A H H < > TS+ 0 0 -59.5 -47.3 176.3 47.6 110.8 18.9 225 -2.7 232 -0.6 0 0.0 0 0.0 13 62
230 A 231 PHE F H H < > TS+ 0 0 -56.5 -48.9 -176.4 53.0 109.9 21.7 226 -2.1 233 -1.7 0 0.0 236 -0.6 10 55
231 A 232 LEU L H H < 3 TS+ 0 0 -66.5 -19.4 175.6 45.9 111.0 45.6 227 -2.4 0 0.0 0 0.0 0 0.0 13 55
232 A 233 CYS C T h < < TS+ 0 0 -100.1 6.4 -179.2 82.6 103.7 69.5 228 -1.4 0 0.0 229 -0.6 0 0.0 12 68
233 A 234 SER S S g X TS- 0 0 -105.8 168.4 178.4 -108.4 92.4 127.5 230 -1.7 236 -1.6 0 0.0 0 0.0 11 53
234 A 235 ASP D G G > TS+ 0 0 -72.1 -8.5 173.6 80.3 109.2 47.3 0 0.0 237 -1.5 0 0.0 0 0.0 10 39
235 A 236 LEU L G G 3 TS+ 0 0 -63.1 -30.9 178.6 48.6 94.1 36.1 0 0.0 0 0.0 0 0.0 0 0.0 7 28
236 A 237 SER S G G X TS+ 0 0 -103.1 32.3 179.2 129.3 70.8 87.1 233 -1.6 239 -2.4 230 -0.6 0 0.0 9 37
237 A 238 ALA A T g < TS+ 0 0 -56.7 -23.8 178.1 56.1 70.2 43.5 234 -1.5 0 0.0 0 0.0 0 0.0 8 34
238 A 239 GLY G T T 3 TS+ 0 0 -91.1 4.5 -179.7 84.4 93.5 68.5 0 0.0 240 -0.5 0 0.0 0 0.0 4 26
239 A 240 ILE I t < T + 0 0 -113.2 118.9 174.4 146.5 48.2 158.0 236 -2.4 0 0.0 0 0.0 0 0.0 9 38
240 A 241 SER S + 0 0 -149.2 146.6 -176.7 17.2 61.2 176.7 238 -0.5 0 0.0 0 0.0 0 0.0 9 43
241 A 242 GLY G S S S+ 0 0 73.5 13.6 -173.7 140.6 89.6 48.6 183 -2.6 0 0.0 0 0.0 0 0.0 14 44
242 A 243 GLU E e - 0 0 -96.4 146.0 172.3 -148.9 50.6 131.5 0 0.0 185 -2.7 0 0.0 244 -0.7 10 42
243 A 244 VAL V E E Af - 185 0 -105.2 101.0 -174.9 -159.7 24.2 163.5 0 0.0 245 -0.6 0 0.0 0 0.0 9 49
244 A 245 VAL V E E Af - 186 0 -87.9 120.7 178.9 -135.0 11.4 142.2 185 -2.8 187 -2.7 242 -0.7 246 -0.7 8 49
245 A 246 HIS H E E Af + 187 0 -79.9 120.7 177.2 175.2 25.9 129.0 243 -0.6 0 0.0 0 0.0 0 0.0 9 48
246 A 247 VAL V E E Af + 188 0 -119.4 63.1 -177.3 107.7 46.5 126.1 187 -2.6 189 -2.1 244 -0.7 0 0.0 13 49
247 A 248 ASP D S t > TS- 0 0 -127.8 17.8 178.2 -100.1 94.9 85.5 0 0.0 250 -1.3 0 0.0 0 0.0 13 49
248 A 249 GLY G T T 3 TS- 0 0 72.3 16.1 -175.8 -59.9 79.7 52.2 0 0.0 215 -1.5 0 0.0 0 0.0 12 40
249 A 250 GLY G T g > TS+ 0 0 89.1 4.2 -175.9 138.3 95.6 62.3 0 0.0 252 -1.4 0 0.0 0 0.0 11 35
250 A 251 PHE F G G X T + 0 0 -49.5 -47.4 -177.0 51.5 69.3 25.9 247 -1.3 253 -1.3 0 0.0 0 0.0 11 40
251 A 252 SER S G G 3 TS+ 0 0 -66.9 -22.0 -176.2 58.2 103.2 48.6 0 0.0 0 0.0 0 0.0 0 0.0 7 41
252 A 253 ILE I G G < TS+ 0 0 -96.1 10.9 177.4 67.2 99.0 71.4 249 -1.4 0 0.0 0 0.0 0 0.0 5 26
253 A 254 ALA A g < T - 0 0 -123.7 164.2 179.6 -168.3 57.1 142.3 250 -1.3 0 0.0 0 0.0 0 0.0 9 24
254 A 255 ALA A + 0 0 -155.9 136.9 177.2 8.8 64.5 167.4 0 0.0 0 0.0 0 0.0 0 0.0 5 19
255 A 256 MET M S S S+ 0 0 69.1 28.6 179.0 165.5 73.6 44.2 0 0.0 0 0.0 0 0.0 0 0.0 5 16
256 A 257 ASN N + 0 0 -69.2 156.7 178.5 17.6 65.5 112.3 0 0.0 0 0.0 0 0.0 0 0.0 6 21
257 A 258 GLU E 0 0 49.1 51.8 -177.3 999.9 999.9 22.9 0 0.0 0 0.0 0 0.0 0 0.0 5 16
258 A 259 LEU L 0 0 -118.7 999.9 999.9 999.9 999.9 76.3 0 0.0 0 0.0 0 0.0 0 0.0 3 11
1qsgA.pdb
1QSG OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TTTT EEEE STTSHHHHHHHHHHHTT EEEEEESSTTTHHHHHHHHHHTT EEE TT HHHHHHHHHHHHTT SSEEEEEE GGGGS Kabs/Sand
chirality ++++-----+++--++-+++++++++++-+---------+++++++++++++-+++++-+--++-+++++++++++++++++-----+++++--++++- chirality
bends SSS SSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSS SS SSSSSSSSSSSSSS SS SSSSS bends
turns TTTTTT TTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTT TTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >3><3< >33X33< >33< >33< >>3<< >33< >>3<< >>><<< 3-turns
bridge-2 bb ccc d*dddd bridge-2
bridge-1 aaaa aaaa ccc bb bridge-1
sheets AAAA AAAAAA AAA AAAAAA sheets
4-turns >>>>XXXXX<<<< >44>X>>XXXX<<<< >>>>XXXXXX>555<< >5555< 5-turns
3-turns >>3<< >>3<<>33< >>3<< >>3<< >33< >>3>44<<>>>>XXXXX<<>>XXXX<444< >444X>>>XXXXXXXXXXXXXX<<<< >444< 4-turns
summary ShHHHHhhHHHHHHHHHHHhHHHHHHHHHHhTeEEEEEEEEEEEgGGGgt tTTThHHHHHHHHHHHHHHHHHHHHhTTeEEEEEEEEe tTgGGGgT summary
sequence GDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIK sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand THHHHHHHHHHHSTTSS HHHHHHHHHHHTSGGGTT S EEEESTTGGG S Kabs/Sand
chirality ++++++++++++-+-+----++++++++++++-++++++++---++--++++-+++ chirality
bends S SSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSSS S SSS SS S bends
turns TTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTT TTTTTTT turns
5-turns 5-turns
3-turns ><3< >33< >>33X<3< >3>X3<< 3-turns
bridge-2 bridge-2
bridge-1 ffff bridge-1
sheets AAAA sheets
4-turns >>>>XXXXX<<<< >>>>XXXXX<<<< 4-turns
summary hHHHHHHHHHHHhTTtS hHHHHHHHHHHHhgGGGgTt SeEEEEtTgGGGg S summary
sequence DFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNEL sequence
210 220 230 240 250