Secondary structure calculation program - copyright by David Keith Smith, 1989
1qgiA.pdb
1QGI HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 259
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 ALA A 0 0 999.9 -88.2 -178.1 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 27
2 A 2 SER S g > T - 0 0 51.7 70.8 -179.9 -161.9 999.9 4.6 0 0.0 5 -1.3 0 0.0 0 0.0 6 25
3 A 3 PRO P G G > TS+ 0 0 -52.2 -31.5 -177.9 77.6 75.8 38.9 0 0.0 6 -2.2 0 0.0 0 0.0 9 37
4 A 4 ASP D G G > TS+ 0 0 -52.8 -37.8 -179.7 59.3 85.3 35.3 0 0.0 7 -1.5 0 0.0 0 0.0 10 34
5 A 5 ASP D G G < TS+ 0 0 -67.3 -12.0 -177.5 71.6 91.5 53.4 2 -1.3 0 0.0 0 0.0 0 0.0 6 33
6 A 6 ASN N G G < TS+ 0 0 -83.7 -3.2 177.5 26.7 110.7 62.0 3 -2.2 0 0.0 0 0.0 0 0.0 8 44
7 A 7 PHE F S g < TS- 0 0 -120.3 -136.9 177.4 -99.9 94.7 92.0 4 -1.5 0 0.0 0 0.0 0 0.0 12 50
8 A 8 SER S h > T - 0 0 -156.2 153.6 -177.2 -103.8 31.1 157.3 0 0.0 12 -2.4 0 0.0 0 0.0 11 37
9 A 9 PRO P H H > TS+ 0 0 -50.4 -49.4 -179.9 42.8 121.8 20.0 0 0.0 13 -1.6 0 0.0 0 0.0 7 31
10 A 10 GLU E H H > TS+ 0 0 -66.1 -39.5 179.3 55.8 110.9 27.9 0 0.0 14 -2.4 0 0.0 0 0.0 7 33
11 A 11 THR T H H > TS+ 0 0 -61.7 -41.3 179.2 51.0 106.4 24.0 0 0.0 15 -2.8 0 0.0 0 0.0 11 47
12 A 12 LEU L H H X TS+ 0 0 -64.9 -38.7 178.3 50.1 108.8 25.1 8 -2.4 16 -2.8 0 0.0 0 0.0 12 37
13 A 13 GLN Q H H X TS+ 0 0 -61.9 -45.4 -179.7 48.6 112.7 19.5 9 -1.6 17 -2.7 0 0.0 0 0.0 8 31
14 A 14 PHE F H H X TS+ 0 0 -59.3 -49.2 179.8 45.1 113.7 20.8 10 -2.4 18 -2.1 0 0.0 0 0.0 8 36
15 A 15 LEU L H H X TS+ 0 0 -65.3 -41.1 179.4 48.8 114.1 25.5 11 -2.8 19 -2.2 0 0.0 21 -0.7 11 49
16 A 16 ARG R H H X TS+ 0 0 -65.8 -45.8 -179.0 45.7 113.5 17.2 12 -2.8 20 -1.8 0 0.0 0 0.0 10 34
17 A 17 ASN N H H < TS+ 0 0 -66.4 -32.5 -178.1 34.5 123.1 32.1 13 -2.7 0 0.0 0 0.0 0 0.0 7 25
18 A 18 ASN N H H < TS+ 0 0 -98.4 -17.4 -178.9 20.9 134.2 48.5 14 -2.1 0 0.0 0 0.0 0 0.0 7 38
19 A 19 THR T H H < TS- 0 0 -124.4 -15.4 -179.2 -130.5 89.3 57.4 15 -2.2 0 0.0 0 0.0 0 0.0 8 47
20 A 20 GLY G h < T + 0 0 74.3 8.0 -179.0 119.5 68.6 57.8 16 -1.8 0 0.0 0 0.0 0 0.0 8 38
21 A 21 LEU L - 0 0 -107.6 151.7 -178.8 -137.5 52.9 141.6 15 -0.7 0 0.0 0 0.0 0 0.0 9 46
22 A 22 ASP D h > T - 0 0 -97.5 -174.6 -178.9 -86.6 33.7 104.5 0 0.0 26 -2.6 0 0.0 0 0.0 9 42
23 A 23 GLY G H H > TS+ 0 0 -60.7 -42.0 -180.0 48.9 124.1 29.1 0 0.0 27 -2.2 0 0.0 0 0.0 10 43
24 A 24 GLU E H H > TS+ 0 0 -65.4 -44.8 -179.5 48.1 112.8 21.6 0 0.0 28 -2.3 0 0.0 0 0.0 11 45
25 A 25 GLN Q H H > TS+ 0 0 -63.6 -46.3 178.4 44.8 114.5 21.2 0 0.0 29 -2.3 0 0.0 0 0.0 12 51
26 A 26 TRP W H H X TS+ 0 0 -67.2 -33.1 178.4 54.3 111.2 29.1 22 -2.6 30 -2.6 0 0.0 0 0.0 10 66
27 A 27 ASN N H H X TS+ 0 0 -64.6 -41.3 -179.3 46.8 110.2 24.0 23 -2.2 31 -1.7 0 0.0 0 0.0 10 57
28 A 28 ASN N H H X TS+ 0 0 -67.7 -38.7 178.0 52.3 110.5 26.9 24 -2.3 32 -2.0 0 0.0 0 0.0 10 55
29 A 29 ILE I H H X TS+ 0 0 -61.3 -45.7 -179.6 50.6 109.1 18.9 25 -2.3 33 -2.0 0 0.0 0 0.0 11 74
30 A 30 MET M H H X TS+ 0 0 -63.4 -33.5 178.0 53.9 106.6 34.1 26 -2.6 34 -2.8 0 0.0 0 0.0 9 70
31 A 31 LYS K H H X TS+ 0 0 -64.8 -44.6 -179.7 47.3 110.6 20.4 27 -1.7 35 -1.6 0 0.0 0 0.0 13 57
32 A 32 LEU L H H < TS+ 0 0 -65.8 -34.7 179.1 43.2 116.5 34.4 28 -2.0 0 0.0 0 0.0 0 0.0 13 67
33 A 33 ILE I H H X TS+ 0 0 -78.8 -39.0 -177.8 53.0 111.9 27.4 29 -2.0 37 -1.2 0 0.0 0 0.0 10 64
34 A 34 ASN N H H X TS+ 0 0 -69.6 -26.6 178.3 68.7 96.3 39.2 30 -2.8 38 -2.9 0 0.0 40 -1.0 13 53
35 A 35 LYS K H H X TS+ 0 0 -57.6 -57.3 179.6 32.1 109.8 11.6 31 -1.6 39 -1.7 0 0.0 0 0.0 12 49
36 A 36 PRO P H H 4 TS+ 0 0 -75.0 -17.3 -179.2 49.8 123.3 43.2 0 0.0 0 0.0 0 0.0 0 0.0 11 55
37 A 37 GLU E H H < TS- 0 0 -85.6 -39.3 -177.5 -1.2 137.2 31.5 33 -1.2 0 0.0 0 0.0 0 0.0 7 57
38 A 38 GLN Q H H < TS- 0 0 -132.0 -1.4 -178.6 -122.2 87.6 69.8 34 -2.9 0 0.0 0 0.0 0 0.0 6 44
39 A 39 ASP D S h < TS+ 0 0 55.4 45.2 -177.4 109.7 79.9 25.8 35 -1.7 0 0.0 0 0.0 0 0.0 8 36
40 A 40 ASP D - 0 0 -153.9 120.5 -179.9 -160.7 56.9 156.6 34 -1.0 0 0.0 0 0.0 0 0.0 9 35
41 A 41 LEU L S S S+ 0 0 -74.8 -18.8 -179.6 86.0 79.9 47.2 0 0.0 43 -2.1 0 0.0 0 0.0 8 39
42 A 42 ASN N g > T + 0 0 -82.9 72.7 -176.7 166.2 56.4 120.0 0 0.0 45 -1.2 0 0.0 0 0.0 7 38
43 A 43 TRP W G G > T + 0 0 -64.6 -23.8 -178.9 74.8 57.2 47.7 41 -2.1 46 -1.6 0 0.0 0 0.0 11 47
44 A 44 ILE I G G > TS+ 0 0 -63.7 -22.3 179.0 68.5 84.3 36.5 0 0.0 47 -1.6 0 0.0 0 0.0 7 51
45 A 45 LYS K G G X TS+ 0 0 -65.1 -22.7 -177.7 63.5 92.0 34.3 42 -1.2 48 -0.9 0 0.0 0 0.0 8 41
46 A 46 TYR Y G G X TS+ 0 0 -85.4 1.9 175.6 85.8 73.1 64.0 43 -1.6 49 -1.0 0 0.0 0 0.0 9 50
47 A 47 TYR Y G G < TS+ 0 0 -63.5 -34.4 -179.3 36.8 103.6 30.4 44 -1.6 0 0.0 0 0.0 0 0.0 14 56
48 A 48 GLY G G G < TS+ 0 0 -102.4 15.8 179.4 138.0 86.6 79.7 45 -0.9 0 0.0 0 0.0 0 0.0 12 50
49 A 49 TYR Y e < T + 0 0 -64.4 130.6 -180.0 165.1 22.8 115.1 46 -1.0 62 -2.5 0 0.0 0 0.0 13 46
50 A 50 CYS C E E AA + 61 0 -150.7 128.6 -177.1 146.4 3.8 161.0 0 0.0 0 0.0 0 0.0 0 0.0 11 49
51 A 51 GLU E E E AA - 60 0 -166.9 143.7 177.2 -129.4 45.1 162.4 60 -2.1 60 -3.1 0 0.0 53 -0.8 9 41
52 A 52 ASP D - 0 0 -97.1 108.9 -177.6 -171.0 22.5 148.9 0 0.0 0 0.0 0 0.0 0 0.0 9 39
53 A 53 ILE I - 0 0 -88.7 21.7 179.5 -117.9 40.0 82.1 51 -0.8 0 0.0 0 0.0 0 0.0 8 27
54 A 54 GLU E S S S+ 0 0 45.8 35.1 -179.6 122.6 81.2 37.6 0 0.0 0 0.0 0 0.0 0 0.0 6 21
55 A 55 ASP D S S S- 0 0 -108.8 15.0 179.8 -109.3 84.7 79.6 0 0.0 0 0.0 0 0.0 0 0.0 7 23
56 A 56 GLU E S S S+ 0 0 64.6 24.4 -179.9 105.8 94.2 46.0 0 0.0 72 -2.0 0 0.0 73 -0.6 10 26
57 A 57 ARG R S S S- 0 0 -113.7 8.9 -178.1 -123.6 81.7 73.7 0 0.0 69 -2.3 0 0.0 0 0.0 15 32
58 A 58 GLY G - 0 0 82.5 -142.8 179.6 -10.1 68.0 129.8 0 0.0 0 0.0 0 0.0 0 0.0 13 44
59 A 59 TYR Y e - 0 0 -95.3 139.8 176.4 -139.8 60.5 136.6 0 0.0 68 -1.6 0 0.0 61 -0.5 11 55
60 A 60 THR T E E AAB - 51 67 -94.8 129.0 -176.7 -175.6 31.6 149.4 51 -3.1 51 -2.1 0 0.0 0 0.0 14 53
61 A 61 ILE I E E AAB >T - 50 66 -133.6 143.9 175.3 -13.0 27.6 167.6 66 -3.2 66 -0.9 59 -0.5 0 0.0 14 61
62 A 62 GLY G T e 5TS- 0 0 80.9 -160.5 -175.6 -37.4 93.8 104.1 49 -2.5 0 0.0 0 0.0 0 0.0 12 64
63 A 63 LEU L T T 5TS+ 0 0 -83.1 -23.3 -175.1 40.0 125.5 50.9 0 0.0 0 0.0 0 0.0 0 0.0 10 64
64 A 64 PHE F T T 5TS- 0 0 -122.4 24.5 177.5 -95.3 111.1 85.3 0 0.0 0 0.0 0 0.0 0 0.0 7 64
65 A 65 GLY G T T 5T + 0 0 75.4 22.6 178.2 169.5 57.6 45.0 0 0.0 0 0.0 0 0.0 0 0.0 7 60
66 A 66 ALA A E E AB T - 73 0 -166.0 -173.8 -179.2 -62.8 55.3 157.9 73 -2.2 73 -1.7 0 0.0 0 0.0 10 36
71 A 71 SER S T T 3 TS+ 0 0 -55.3 -33.6 -179.7 40.0 135.9 33.9 0 0.0 0 0.0 0 0.0 0 0.0 7 25
72 A 72 ARG R T T 3 TS+ 0 0 -97.8 0.8 177.5 47.2 119.3 65.3 56 -2.0 0 0.0 0 0.0 0 0.0 8 25
73 A 73 ASP D B B A < T + 70 0 -144.0 88.7 -178.8 153.8 55.3 136.2 70 -1.7 70 -2.2 56 -0.6 0 0.0 11 32
74 A 74 THR T S S S+ 0 0 -97.9 6.3 178.5 51.9 75.8 76.7 0 0.0 0 0.0 0 0.0 0 0.0 10 27
75 A 75 HIS H S S S+ 0 0 -133.0 45.3 -179.0 165.8 79.7 107.6 0 0.0 0 0.0 0 0.0 0 0.0 7 31
76 A 76 PRO P - 0 0 -65.5 161.6 178.6 -142.2 38.8 99.8 0 0.0 0 0.0 0 0.0 0 0.0 13 45
77 A 77 ASP D S h > TS+ 0 0 -97.1 -8.0 179.0 91.3 83.0 58.1 0 0.0 81 -1.9 0 0.0 0 0.0 10 51
78 A 78 GLY G H H > TS+ 0 0 -53.9 -48.8 180.0 54.3 81.8 25.0 67 -2.2 82 -2.3 0 0.0 0 0.0 12 64
79 A 79 PRO P H H > TS+ 0 0 -55.3 -38.3 179.8 51.6 107.5 25.9 0 0.0 83 -2.6 0 0.0 0 0.0 13 56
80 A 80 ASP D H H > TS+ 0 0 -64.0 -40.0 179.3 52.9 107.6 26.6 0 0.0 84 -2.3 0 0.0 0 0.0 9 53
81 A 81 LEU L H H X TS+ 0 0 -61.0 -48.0 179.5 45.0 111.5 20.6 77 -1.9 85 -1.7 0 0.0 0 0.0 13 61
82 A 82 PHE F H H X TS+ 0 0 -65.8 -39.7 177.8 51.9 111.6 26.0 78 -2.3 86 -2.3 0 0.0 0 0.0 14 70
83 A 83 LYS K H H X TS+ 0 0 -61.7 -41.2 -179.7 52.3 108.4 23.3 79 -2.6 87 -2.3 0 0.0 0 0.0 14 49
84 A 84 ALA A H H X TS+ 0 0 -62.6 -35.6 178.8 51.5 108.0 31.5 80 -2.3 88 -2.8 0 0.0 0 0.0 15 49
85 A 85 TYR Y H H X TS+ 0 0 -66.5 -43.8 -179.8 51.0 108.0 21.1 81 -1.7 89 -1.9 0 0.0 0 0.0 14 56
86 A 86 ASP D H H < >TS+ 0 0 -60.2 -40.3 179.4 47.4 112.8 24.4 82 -2.3 91 -2.2 0 0.0 0 0.0 15 41
87 A 87 ALA A H H < >5TS+ 0 0 -66.4 -45.7 179.8 53.0 108.7 21.1 83 -2.3 90 -2.2 0 0.0 0 0.0 12 37
88 A 88 ALA A H H < 35TS+ 0 0 -60.7 -28.4 178.9 55.9 105.7 38.5 84 -2.8 0 0.0 0 0.0 0 0.0 11 38
89 A 89 LYS K T h < 35TS- 0 0 -84.7 1.4 177.0 -98.3 128.3 68.9 85 -1.9 0 0.0 0 0.0 0 0.0 7 35
90 A 90 GLY G T T <5T + 0 0 99.4 7.2 179.7 161.1 62.5 57.3 87 -2.2 0 0.0 0 0.0 0 0.0 7 24
91 A 91 ALA A t T - 0 0 -160.6 157.9 178.4 -112.4 52.7 170.1 0 0.0 99 -2.0 0 0.0 0 0.0 11 38
96 A 96 ALA A H H > TS+ 0 0 -59.3 -41.7 178.8 53.3 120.2 23.7 0 0.0 100 -2.3 0 0.0 0 0.0 15 50
97 A 97 ASP D H H > TS+ 0 0 -60.3 -41.6 179.1 52.3 106.1 26.7 0 0.0 101 -2.2 0 0.0 0 0.0 11 38
98 A 98 GLY G H H > TS+ 0 0 -61.2 -40.6 179.2 50.3 109.6 25.7 0 0.0 102 -2.3 0 0.0 0 0.0 10 37
99 A 99 ALA A H H X TS+ 0 0 -63.6 -46.9 -179.1 49.7 108.9 22.7 95 -2.0 103 -1.8 0 0.0 0 0.0 13 45
100 A 100 LEU L H H < >TS+ 0 0 -61.4 -38.4 178.6 51.9 110.5 25.2 96 -2.3 105 -2.9 0 0.0 0 0.0 13 47
101 A 101 LYS K H H < >5TS+ 0 0 -62.7 -48.4 179.0 50.8 107.7 19.2 97 -2.2 104 -1.6 0 0.0 0 0.0 9 34
102 A 102 ARG R H H < 35TS+ 0 0 -55.7 -38.5 -178.3 46.4 113.8 33.4 98 -2.3 0 0.0 0 0.0 0 0.0 8 35
103 A 103 LEU L T h < 35TS- 0 0 -83.9 -5.1 -179.2 -121.7 111.4 61.0 99 -1.8 0 0.0 0 0.0 0 0.0 7 42
104 A 104 GLY G T T <5T + 0 0 66.5 32.7 179.0 154.0 58.2 32.3 101 -1.6 0 0.0 0 0.0 0 0.0 6 29
105 A 105 ILE I t T - 113 0 -119.5 97.6 -178.1 -48.8 65.8 156.3 113 -2.9 113 -1.5 108 -0.5 112 -0.6 7 29
111 A 111 GLY G T T 3 TS- 0 0 77.8 -118.8 179.8 -25.9 121.1 129.9 109 -0.6 0 0.0 0 0.0 0 0.0 5 24
112 A 112 SER S T T 3 TS+ 0 0 -112.1 12.0 -178.5 83.0 126.7 77.2 110 -0.6 0 0.0 0 0.0 0 0.0 10 32
113 A 113 ILE I E E BC < TS- 110 0 -115.0 155.2 176.3 -125.2 76.6 138.8 110 -1.5 110 -2.9 0 0.0 115 -0.6 13 37
114 A 114 LEU L E E BC - 109 0 -101.5 123.9 179.3 -153.8 20.3 158.5 68 -2.5 116 -0.7 0 0.0 0 0.0 13 48
115 A 115 GLU E E E BC - 108 0 -100.5 109.4 -179.4 -164.5 11.9 153.2 108 -3.5 108 -2.0 113 -0.6 117 -0.5 10 43
116 A 116 ILE I E E BC + 107 0 -99.0 124.9 179.8 179.5 16.2 151.8 114 -0.7 0 0.0 0 0.0 0 0.0 10 48
117 A 117 LYS K e + 0 0 -94.4 -25.2 177.5 89.9 57.1 44.3 106 -2.9 0 0.0 115 -0.5 0 0.0 6 30
118 A 118 ASP D S S S- 0 0 -66.8 158.9 177.8 -100.7 87.3 108.6 106 -1.1 0 0.0 0 0.0 0 0.0 10 28
119 A 119 SER S h > T - 0 0 -72.9 166.9 178.9 -106.4 32.6 104.9 0 0.0 123 -3.1 0 0.0 0 0.0 7 24
120 A 120 GLU E H H > >TS+ 0 0 -61.7 -42.1 179.8 57.1 121.9 22.0 0 0.0 124 -2.8 0 0.0 125 -0.6 9 32
121 A 121 LYS K H H > 5TS+ 0 0 -52.5 -51.2 -179.8 37.4 114.1 21.9 0 0.0 125 -1.2 0 0.0 0 0.0 7 26
122 A 122 VAL V H H > 5TS+ 0 0 -67.9 -50.8 -178.5 44.3 121.2 20.1 0 0.0 126 -1.5 0 0.0 0 0.0 8 26
123 A 123 PHE F H H X >5TS+ 0 0 -61.4 -58.0 -180.0 40.1 118.8 14.6 119 -3.1 127 -1.7 0 0.0 126 -0.5 11 41
124 A 124 CYS C H H X 35TS+ 0 0 -64.5 -25.2 178.7 63.0 109.3 37.5 120 -2.8 128 -2.6 0 0.0 0 0.0 11 41
125 A 125 GLY G H H X 3 TS+ 0 0 -68.1 -43.3 179.5 58.7 104.0 22.5 123 -1.7 130 -2.1 0 0.0 0 0.0 11 54
128 A 128 LYS K H H < > TS+ 0 0 -52.5 -37.5 -179.9 60.4 99.0 29.8 124 -2.6 131 -1.5 0 0.0 0 0.0 11 36
129 A 129 LYS K G h < > TS+ 0 0 -64.8 -20.4 -177.4 65.8 93.6 48.0 125 -1.1 132 -0.5 0 0.0 0 0.0 9 33
130 A 130 LEU L G G X T + 0 0 -83.1 -4.4 -177.5 105.0 66.6 59.2 127 -2.1 133 -2.5 0 0.0 0 0.0 10 45
131 A 131 GLN Q G G < TS+ 0 0 -47.3 -37.7 -178.5 30.5 92.0 36.7 128 -1.5 0 0.0 0 0.0 0 0.0 13 36
132 A 132 ASN N G G < TS+ 0 0 -113.3 23.3 178.6 120.4 88.0 83.9 129 -0.5 134 -0.7 0 0.0 0 0.0 8 35
133 A 133 ASP D h > < T - 0 0 -88.0 118.6 -178.5 -150.1 55.2 142.5 130 -2.5 137 -2.3 0 0.0 0 0.0 8 40
134 A 134 ALA A H H > TS+ 0 0 -58.3 -39.1 -179.8 51.2 95.6 31.2 132 -0.7 138 -2.1 0 0.0 0 0.0 8 40
135 A 135 ALA A H H > TS+ 0 0 -68.4 -36.7 178.1 49.5 109.7 30.3 0 0.0 139 -2.6 0 0.0 0 0.0 9 45
136 A 136 TRP W H H > TS+ 0 0 -68.5 -42.0 178.4 50.0 110.9 24.9 0 0.0 140 -2.6 0 0.0 0 0.0 12 59
137 A 137 ARG R H H X TS+ 0 0 -61.8 -40.1 179.1 47.7 112.6 25.8 133 -2.3 141 -2.3 0 0.0 0 0.0 14 57
138 A 138 LYS K H H X TS+ 0 0 -65.1 -48.3 179.8 47.5 112.8 19.8 134 -2.1 142 -2.7 0 0.0 0 0.0 14 51
139 A 139 ALA A H H X TS+ 0 0 -60.3 -38.7 -179.7 54.2 110.5 28.3 135 -2.6 143 -2.3 0 0.0 0 0.0 13 58
140 A 140 MET M H H X TS+ 0 0 -61.9 -49.6 -179.2 41.9 112.6 17.5 136 -2.6 144 -2.6 0 0.0 0 0.0 14 65
141 A 141 TRP W H H X TS+ 0 0 -68.8 -37.1 178.4 53.0 112.2 30.0 137 -2.3 145 -2.3 0 0.0 0 0.0 9 66
142 A 142 GLU E H H X TS+ 0 0 -63.6 -40.7 -178.6 43.7 114.1 23.7 138 -2.7 146 -2.5 0 0.0 0 0.0 9 50
143 A 143 THR T H H X TS+ 0 0 -71.6 -41.8 177.8 52.5 111.0 21.7 139 -2.3 147 -2.5 0 0.0 0 0.0 11 49
144 A 144 PHE F H H X >TS+ 0 0 -57.6 -40.7 179.1 50.5 111.9 25.3 140 -2.6 148 -2.7 0 0.0 149 -2.0 10 61
145 A 145 TYR Y H H < >TS+ 0 0 -63.2 -54.0 179.8 44.9 111.3 16.1 141 -2.3 150 -2.8 0 0.0 0 0.0 9 54
146 A 146 ASN N H H < 5TS+ 0 0 -60.9 -35.5 -177.9 41.8 119.7 34.2 142 -2.5 0 0.0 0 0.0 0 0.0 9 42
147 A 147 VAL V H H < 5TS- 0 0 -81.4 -42.5 -177.4 -12.6 139.5 26.3 143 -2.5 0 0.0 0 0.0 0 0.0 9 48
148 A 148 TYR Y T h X 5TS+ 0 0 -130.1 -38.6 -174.3 60.1 121.2 45.4 144 -2.7 152 -1.7 0 0.0 0 0.0 12 52
149 A 149 ILE I H H > TS+ 0 0 -60.4 -43.8 179.7 50.8 113.2 24.5 0 0.0 155 -2.3 0 0.0 0 0.0 10 43
152 A 152 SER S H H X TS+ 0 0 -61.2 -44.9 179.2 47.1 111.6 24.1 148 -1.7 156 -1.8 0 0.0 0 0.0 13 54
153 A 153 VAL V H H X TS+ 0 0 -64.4 -38.9 178.9 53.1 110.8 26.0 149 -2.9 157 -2.9 0 0.0 0 0.0 12 47
154 A 154 GLU E H H X TS+ 0 0 -63.4 -41.9 179.0 50.0 108.0 25.7 150 -2.4 158 -2.4 0 0.0 0 0.0 8 37
155 A 155 GLN Q H H X TS+ 0 0 -64.5 -39.2 178.4 46.9 113.2 28.9 151 -2.3 159 -0.9 0 0.0 0 0.0 8 51
156 A 156 ALA A H H < >>TS+ 0 0 -67.8 -49.6 -179.9 47.0 113.4 17.9 152 -1.8 161 -2.9 0 0.0 159 -0.7 12 49
157 A 157 ARG R H H < >5TS+ 0 0 -62.2 -36.6 178.6 61.4 104.3 29.3 153 -2.9 160 -1.6 0 0.0 0 0.0 9 35
158 A 158 GLN Q H H < 35TS+ 0 0 -57.0 -34.8 -179.2 42.8 109.7 30.6 154 -2.4 0 0.0 0 0.0 0 0.0 7 28
159 A 159 ARG R T h < <5TS- 0 0 -93.0 3.7 -179.2 -107.3 121.1 65.9 155 -0.9 0 0.0 156 -0.7 0 0.0 7 30
160 A 160 GLY G T T <5TS+ 0 0 78.4 20.2 179.5 132.7 77.7 44.2 157 -1.6 0 0.0 0 0.0 0 0.0 7 28
161 A 161 PHE F t T - 0 0 -70.0 155.9 179.9 -123.7 62.5 104.8 0 0.0 167 -2.4 0 0.0 0 0.0 8 51
164 A 164 ALA A H H > TS+ 0 0 -64.2 -39.6 179.7 52.7 112.3 26.9 241 -0.6 168 -2.9 0 0.0 0 0.0 13 57
165 A 165 VAL V H H > TS+ 0 0 -63.7 -44.3 -179.6 47.6 109.8 21.7 241 -2.0 169 -2.6 0 0.0 0 0.0 14 64
166 A 166 THR T H H > TS+ 0 0 -62.3 -49.2 -179.9 44.0 115.6 19.0 0 0.0 170 -2.4 0 0.0 0 0.0 12 69
167 A 167 ILE I H H X TS+ 0 0 -62.7 -46.1 179.4 48.9 115.0 19.0 163 -2.4 171 -2.6 0 0.0 0 0.0 12 66
168 A 168 GLY G H H X TS+ 0 0 -60.5 -40.6 179.9 49.1 111.6 26.9 164 -2.9 172 -2.5 0 0.0 0 0.0 9 70
169 A 169 SER S H H X TS+ 0 0 -66.1 -42.7 178.7 49.0 111.4 23.7 165 -2.6 173 -2.2 0 0.0 0 0.0 10 80
170 A 170 PHE F H H X TS+ 0 0 -62.6 -45.5 179.0 49.2 112.4 21.3 166 -2.4 174 -2.7 0 0.0 0 0.0 11 73
171 A 171 VAL V H H X TS+ 0 0 -61.1 -44.3 179.2 51.4 109.0 23.8 167 -2.6 175 -2.9 0 0.0 0 0.0 11 69
172 A 172 ASP D H H X TS+ 0 0 -58.6 -42.5 179.2 48.4 112.2 23.3 168 -2.5 176 -2.5 0 0.0 0 0.0 9 69
173 A 173 THR T H H X TS+ 0 0 -62.2 -48.3 -179.9 45.7 113.2 21.5 169 -2.2 177 -3.2 0 0.0 0 0.0 12 72
174 A 174 ALA A H H X TS+ 0 0 -63.0 -45.3 179.4 47.9 114.8 24.2 170 -2.7 178 -1.9 0 0.0 0 0.0 14 59
175 A 175 LEU L H H < TS+ 0 0 -61.1 -45.4 -176.8 36.9 120.6 21.5 171 -2.9 0 0.0 0 0.0 0 0.0 10 59
176 A 176 ASN N H H < TS+ 0 0 -78.6 -38.2 -176.1 15.5 135.7 28.7 172 -2.5 0 0.0 0 0.0 0 0.0 7 57
177 A 177 GLN Q H H < TS- 0 0 -119.7 -1.4 -178.6 -91.5 113.2 64.2 173 -3.2 0 0.0 0 0.0 0 0.0 11 52
178 A 178 GLY G h < T - 0 0 100.6 147.7 -180.0 -111.9 23.4 87.9 174 -1.9 186 -2.6 0 0.0 0 0.0 11 44
179 A 179 ALA A S S S+ 0 0 -79.5 -51.7 -177.3 9.2 89.4 20.4 0 0.0 187 -2.4 0 0.0 0 0.0 13 43
180 A 180 THR T S S S+ 0 0 -132.8 164.8 -178.9 51.2 94.5 151.0 0 0.0 0 0.0 0 0.0 0 0.0 9 32
181 A 181 GLY G S S S+ 0 0 119.2 -123.6 -177.6 42.3 84.0 165.8 0 0.0 0 0.0 0 0.0 0 0.0 8 23
182 A 182 GLY G S t > TS- 0 0 -58.4 176.2 -179.1 -94.8 86.5 78.4 0 0.0 185 -1.5 0 0.0 188 -0.7 7 24
183 A 183 SER S T T 3 TS+ 0 0 -66.9 -19.2 -179.6 59.4 120.8 47.4 0 0.0 0 0.0 0 0.0 0 0.0 7 28
184 A 184 ASP D T T 3 TS+ 0 0 -87.4 -8.7 -178.9 91.3 89.3 59.9 0 0.0 0 0.0 0 0.0 0 0.0 11 39
185 A 185 THR T S h > < TS- 0 0 -80.5 175.5 178.4 -97.8 95.7 105.0 182 -1.5 189 -3.1 0 0.0 0 0.0 14 43
186 A 186 LEU L H H > TS+ 0 0 -57.4 -45.8 179.5 49.3 128.1 19.9 178 -2.6 190 -2.3 0 0.0 0 0.0 13 53
187 A 187 GLN Q H H > TS+ 0 0 -58.6 -49.7 -179.7 46.9 112.4 21.4 179 -2.4 191 -1.8 0 0.0 0 0.0 12 44
188 A 188 GLY G H H > TS+ 0 0 -60.4 -47.3 179.4 48.2 112.6 23.4 182 -0.7 192 -0.7 0 0.0 0 0.0 12 37
189 A 189 LEU L H H < > TS+ 0 0 -62.2 -41.2 179.9 53.6 108.9 26.6 185 -3.1 192 -1.0 0 0.0 0 0.0 13 45
190 A 190 LEU L H H < > TS+ 0 0 -62.0 -38.0 179.5 59.7 101.9 27.8 186 -2.3 193 -1.6 0 0.0 0 0.0 9 54
191 A 191 ALA A H H < 3 TS+ 0 0 -61.3 -24.4 -179.7 40.3 112.0 39.7 187 -1.8 0 0.0 0 0.0 0 0.0 7 33
192 A 192 ARG R T h < < TS+ 0 0 -107.1 10.6 -177.4 85.9 94.5 76.0 189 -1.0 0 0.0 188 -0.7 0 0.0 8 30
193 A 193 SER S S t < TS- 0 0 -94.9 1.9 178.8 -122.0 89.0 65.0 190 -1.6 0 0.0 0 0.0 0 0.0 10 37
194 A 194 GLY G - 0 0 92.7 -170.6 -177.5 -85.9 22.7 110.7 0 0.0 0 0.0 0 0.0 0 0.0 8 28
195 A 195 SER S + 0 0 -130.8 22.4 -179.1 152.7 59.7 85.6 0 0.0 0 0.0 0 0.0 0 0.0 5 27
196 A 196 SER S - 0 0 -58.0 136.6 178.9 -155.2 34.8 106.4 0 0.0 0 0.0 0 0.0 0 0.0 7 25
197 A 197 SER S S S S+ 0 0 -91.4 -1.9 178.5 95.2 72.0 66.2 0 0.0 199 -0.8 0 0.0 0 0.0 8 24
198 A 198 ASN N S h > TS- 0 0 -92.5 115.1 -178.0 -149.6 70.2 148.0 0 0.0 202 -2.8 0 0.0 0 0.0 6 27
199 A 199 GLU E H H > TS+ 0 0 -51.8 -44.3 -179.7 48.5 93.8 32.8 197 -0.8 203 -2.5 0 0.0 0 0.0 8 41
200 A 200 LYS K H H > TS+ 0 0 -64.0 -47.8 179.0 46.0 113.8 21.3 0 0.0 204 -2.2 0 0.0 0 0.0 7 39
201 A 201 THR T H H > TS+ 0 0 -60.0 -47.1 -179.6 50.2 113.2 22.6 0 0.0 205 -2.3 0 0.0 0 0.0 9 34
202 A 202 PHE F H H X TS+ 0 0 -59.0 -48.5 -179.2 46.9 112.0 18.9 198 -2.8 206 -3.0 0 0.0 0 0.0 13 43
203 A 203 MET M H H X TS+ 0 0 -64.3 -35.5 177.4 53.6 109.3 33.5 199 -2.5 207 -2.7 0 0.0 0 0.0 11 56
204 A 204 LYS K H H X TS+ 0 0 -63.9 -41.5 179.6 44.5 113.4 21.6 200 -2.2 208 -1.7 0 0.0 0 0.0 10 43
205 A 205 ASN N H H X TS+ 0 0 -67.2 -46.1 179.9 50.6 113.0 20.2 201 -2.3 209 -2.2 0 0.0 0 0.0 10 36
206 A 206 PHE F H H X TS+ 0 0 -57.7 -47.9 179.8 49.5 110.1 23.9 202 -3.0 210 -2.6 0 0.0 0 0.0 12 58
207 A 207 HIS H H H X TS+ 0 0 -61.2 -37.3 179.6 53.9 108.5 29.6 203 -2.7 211 -2.2 0 0.0 0 0.0 11 53
208 A 208 ALA A H H X TS+ 0 0 -64.9 -42.6 178.9 44.7 111.4 22.1 204 -1.7 212 -0.9 0 0.0 0 0.0 8 39
209 A 209 LYS K H H X > TS+ 0 0 -69.4 -37.7 179.6 52.2 112.4 26.2 205 -2.2 213 -0.7 0 0.0 212 -0.6 11 39
210 A 210 ARG R H H X > TS+ 0 0 -65.2 -38.2 -179.2 61.6 101.0 25.7 206 -2.6 214 -2.3 0 0.0 213 -1.1 11 54
211 A 211 THR T H H X 3 TS+ 0 0 -59.0 -27.3 179.3 63.6 94.9 35.3 207 -2.2 215 -0.6 0 0.0 0 0.0 11 46
212 A 212 LEU L H H < < TS+ 0 0 -66.8 -34.2 -178.5 20.1 119.4 33.5 208 -0.9 0 0.0 209 -0.6 0 0.0 7 38
213 A 213 VAL V H H < X TS+ 0 0 -112.9 -11.6 -178.0 89.6 99.6 55.4 210 -1.1 216 -1.7 209 -0.7 0 0.0 8 42
214 A 214 VAL V H H < 3 TS+ 0 0 -57.9 -36.3 -179.5 53.5 86.0 34.0 210 -2.3 0 0.0 0 0.0 0 0.0 11 48
215 A 215 ASP D T h < 3 TS+ 0 0 -84.7 7.1 176.9 128.1 70.5 69.2 211 -0.6 0 0.0 0 0.0 0 0.0 15 33
216 A 216 THR T S t > X TS- 0 0 -61.7 121.7 -178.1 -118.6 74.3 122.6 213 -1.7 219 -3.3 0 0.0 220 -1.5 9 29
217 A 217 ASN N T T 4 3 TS+ 0 0 -36.1 -35.8 179.9 66.8 109.3 44.6 0 0.0 0 0.0 0 0.0 0 0.0 7 24
218 A 218 LYS K T T 4 3 TS+ 0 0 -64.2 -21.2 -179.5 32.0 112.2 42.1 0 0.0 0 0.0 0 0.0 0 0.0 6 27
219 A 219 TYR Y T T 4 < TS- 0 0 -101.5 -43.9 -179.9 -8.8 133.2 35.1 216 -3.3 0 0.0 0 0.0 0 0.0 10 40
220 A 220 ASN N t < T - 0 0 -152.1 158.8 176.4 -108.1 65.1 170.9 216 -1.5 0 0.0 0 0.0 0 0.0 11 40
221 A 221 LYS K t > T - 0 0 -88.7 122.2 -179.9 -75.4 68.8 144.1 0 0.0 224 -2.6 0 0.0 0 0.0 11 28
222 A 222 PRO P T T 3 TS+ 0 0 -59.1 142.8 -0.1 17.0 115.4 111.2 0 0.0 0 0.0 0 0.0 0 0.0 10 27
223 A 223 PRO P T h > 3 TS+ 0 0 -98.2 28.1 -179.0 80.2 108.4 149.9 0 0.0 227 -2.2 0 0.0 0 0.0 10 30
224 A 224 ASN N H H > < TS+ 0 0 -58.7 -35.8 -179.8 52.2 94.8 31.2 221 -2.6 228 -2.5 0 0.0 0 0.0 12 42
225 A 225 GLY G H H > TS+ 0 0 -67.0 -47.4 179.3 48.3 108.6 19.5 0 0.0 229 -2.0 0 0.0 0 0.0 14 48
226 A 226 LYS K H H > TS+ 0 0 -59.0 -39.3 -179.5 49.0 114.3 26.0 0 0.0 230 -1.7 0 0.0 0 0.0 11 46
227 A 227 ASN N H H X TS+ 0 0 -70.3 -39.1 179.5 54.7 106.1 28.9 223 -2.2 231 -1.5 0 0.0 0 0.0 9 47
228 A 228 ARG R H H X TS+ 0 0 -64.7 -40.8 179.6 42.2 112.9 21.5 224 -2.5 232 -0.9 0 0.0 0 0.0 12 63
229 A 229 VAL V H H X TS+ 0 0 -74.5 -28.6 178.1 62.9 106.6 32.0 225 -2.0 233 -2.3 0 0.0 0 0.0 12 61
230 A 230 LYS K H H X TS+ 0 0 -60.2 -34.4 179.5 62.5 95.1 29.4 226 -1.7 234 -2.7 0 0.0 0 0.0 9 53
231 A 231 GLN Q H H X TS+ 0 0 -56.0 -49.3 -179.2 39.6 108.9 20.6 227 -1.5 235 -1.4 0 0.0 0 0.0 11 62
232 A 232 TRP W H H X TS+ 0 0 -69.1 -42.3 -179.1 52.9 113.8 27.5 228 -0.9 236 -1.6 0 0.0 0 0.0 10 63
233 A 233 ASP D H H X TS+ 0 0 -63.6 -35.8 179.4 54.5 106.4 26.2 229 -2.3 237 -2.4 0 0.0 0 0.0 11 51
234 A 234 THR T H H X TS+ 0 0 -63.7 -41.6 179.2 52.4 105.5 26.2 230 -2.7 238 -2.4 0 0.0 0 0.0 9 43
235 A 235 LEU L H H < >TS+ 0 0 -63.2 -35.3 177.5 51.5 108.5 30.6 231 -1.4 240 -2.3 0 0.0 0 0.0 11 50
236 A 236 VAL V H H < >5TS+ 0 0 -65.0 -48.7 179.3 48.0 110.3 18.4 232 -1.6 239 -1.4 0 0.0 0 0.0 13 43
237 A 237 ASP D H H < 35TS+ 0 0 -59.7 -39.4 179.4 49.3 112.4 30.7 233 -2.4 0 0.0 0 0.0 0 0.0 7 34
238 A 238 MET M T h < 35TS- 0 0 -78.2 -4.9 179.5 -125.0 111.6 60.1 234 -2.4 0 0.0 0 0.0 0 0.0 6 32
239 A 239 GLY G T T <5T + 0 0 69.9 20.9 -179.8 139.4 65.2 44.6 236 -1.4 241 -0.7 0 0.0 0 0.0 6 30
240 A 240 LYS K t > T + 0 0 -125.8 32.2 -179.2 128.5 17.7 92.6 0 0.0 250 -2.8 0 0.0 0 0.0 8 38
247 A 247 ASP D H H > TS+ 0 0 -56.3 -46.8 -179.8 42.7 79.8 23.8 0 0.0 251 -1.8 0 0.0 0 0.0 6 33
248 A 248 SER S H H > TS+ 0 0 -69.0 -38.8 178.7 51.9 113.5 24.8 0 0.0 252 -2.1 0 0.0 0 0.0 6 24
249 A 249 GLU E H H > TS+ 0 0 -61.6 -44.9 179.5 49.8 109.6 22.1 0 0.0 253 -2.9 0 0.0 0 0.0 7 35
250 A 250 ILE I H H X TS+ 0 0 -61.0 -40.4 178.7 52.0 109.2 26.7 246 -2.8 254 -1.4 0 0.0 0 0.0 11 52
251 A 251 ALA A H H < TS+ 0 0 -62.7 -37.9 179.3 47.0 112.8 26.7 247 -1.8 0 0.0 0 0.0 0 0.0 8 37
252 A 252 GLN Q H H < > TS+ 0 0 -71.0 -48.5 -178.8 47.2 111.2 20.4 248 -2.1 255 -1.3 0 0.0 0 0.0 7 29
253 A 253 VAL V H H < 3 TS+ 0 0 -70.2 -18.2 179.0 50.5 112.0 45.7 249 -2.9 0 0.0 0 0.0 0 0.0 9 45
254 A 254 THR T T h < 3 TS+ 0 0 -97.1 3.2 179.6 107.9 80.8 65.5 250 -1.4 256 -1.9 0 0.0 0 0.0 9 43
255 A 255 ASP D t < T + 0 0 -81.1 77.0 178.8 108.1 52.6 123.2 252 -1.3 0 0.0 0 0.0 0 0.0 6 33
256 A 256 TRP W S S S- 0 0 -150.7 150.0 -178.4 -106.3 70.5 170.9 254 -1.9 0 0.0 0 0.0 0 0.0 6 33
257 A 257 GLU E - 0 0 -85.0 128.0 178.3 -128.3 28.3 133.5 0 0.0 259 -0.6 0 0.0 0 0.0 4 28
258 A 258 MET M 0 0 -75.6 115.8 179.9 999.9 999.9 132.6 0 0.0 0 0.0 0 0.0 0 0.0 7 31
259 A 259 LYS K 0 0 82.5 999.9 999.9 999.9 999.9 111.8 257 -0.6 0 0.0 0 0.0 0 0.0 6 24
1qgiA.pdb
1QGI HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand GGGGS HHHHHHHHHHH HHHHHHHHHHHHHHHHS S GGGGGG EE SSSS EETTTTEE BTTBSS SHHHHHHHHHHHTT SS HHHHH Kabs/Sand
chirality -++++--++++++++++-+--++++++++++++++--+-++++++++++---+-+------+-+---+-+++++-++++++++++++-+-+-+-+++++ chirality
bends SSSSS SSSSSSSSSSS SSSSSSSSSSSSSSSSS S SSSSS SSSS SSS SS SS SSSSSSSSSSSSS SS SSSSS bends
turns TTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTT TTTTTTTT TTTTTT TTTT TTTTTTTTTTTTTTT TTTTTT turns
5-turns >5555< >5555< > 5-turns
3-turns >>><<< >>>XX<<< >33< >33< 3-turns
bridge-2 BB bridge-2
bridge-1 AA AA BB A A bridge-1
sheets AA AA AA sheets
4-turns >>>>XXXXX<<<< >>>>XXXXXX>>>XXXXX<<<< >>>>X< 4-turns
summary gGGGGghHHHHHHHHHHHh hHHHHHHHHHHHHHHHHh SgGGGGGGeEE SSSS eEEeTTTEEe BTTBSS hHHHHHHHHHHHhTtSS hHHHHH summary
sequence ASPDDNFSPETLQFLRNNTGLDGEQWNNIMKLINKPEQDDLNWIKYYGYCEDIEDERGYTIGLFGATTGGSRDTHPDGPDLFKAYDAAKGASNPSADGAL sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHTT EEEETTEEEE S HHHHHHHHHGGGG HHHHHHHHHHHHHHTHHHHHHHHHHTT HHHHHHHHHHHHHH SSSSTTSHHHHHHTS SSHH Kabs/Sand
chirality ++-+-+-----+---++--+++++++++++++-+++++++++++++-+++++++++++-+++-+++++++++++++--+++-++-+++++++--+-+-++ chirality
bends SSS SSS S SSSSSSSSSS SS SSSSSSSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSS SSSSSSSSSSSSSSS SSSS bends
turns TTTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTT TTTTTTTTTTTT TTT turns
5-turns 5555< >5555< >>555<< >5555< 5-turns
3-turns >33< >33< >33<>>>X<<< >>3<< >33< >>3<< 3-turns
bridge-2 bridge-2
bridge-1 CCCC CCCC bridge-1
sheets BBBB BBBB sheets
4-turns <<< >>>>XXX<<<< >>>>XXXXXXXX<<>>XXXX<<<< >>>>XXXXXXXX<<<< >>>><<<< >>> 4-turns
summary HHhTteEEEETTEEEEeShHHHHHHHHHhGGGhHHHHHHHHHHHHHHhHHHHHHHHHHhTt hHHHHHHHHHHHHHHhSSStTThHHHHHHht ShHH summary
sequence KRLGINGKMKGSILEIKDSEKVFCGKIKKLQNDAAWRKAMWETFYNVYIRYSVEQARQRGFTSAVTIGSFVDTALNQGATGGSDTLQGLLARSGSSSNEK sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHHHHHHHHHTSTTT TTHHHHHHHHHHHHHHTT TT SS HHHHHHHT S Kabs/Sand
chirality +++++++++++++++-++---++++++++++++++++-+++-+++++++++++++-- chirality
bends SSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSS S SS SSSSSSSS S bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >>333< >33<>33< >33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >XXXXXXXXXX<<<<>444< >>>>XXXXXXXX<<<< >>>>X<<<< 4-turns
summary HHHHHHHHHHHHHHhtTTTttThHHHHHHHHHHHHHHhTtTTtSShHHHHHHHhtS summary
sequence TFMKNFHAKRTLVVDTNKYNKPPNGKNRVKQWDTLVDMGKMNLKNVDSEIAQVTDWEMK sequence
210 220 230 240 250