Secondary structure calculation program - copyright by David Keith Smith, 1989
1qq5A.pdb
1QQ5 HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 245
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 0 999.9 143.1 179.2 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 26
2 A 2 ILE I + 0 0 -60.8 115.9 -179.7 162.2 999.9 115.2 0 0.0 0 0.0 0 0.0 0 0.0 9 42
3 A 3 LYS K e + 0 0 -110.7 -15.3 -178.2 34.6 60.9 57.1 166 -2.7 109 -2.2 0 0.0 0 0.0 9 40
4 A 4 ALA A E E Aab - 109 167 -146.7 141.0 174.4 -153.2 56.9 178.4 166 -1.8 168 -2.9 0 0.0 6 -0.5 12 56
5 A 5 VAL V E E Aab - 110 168 -112.4 117.4 -175.4 -168.4 20.1 165.2 109 -3.0 111 -2.2 0 0.0 0 0.0 14 71
6 A 6 VAL V E E Aab - 111 169 -113.6 126.4 -175.6 -153.4 6.8 158.5 168 -2.3 170 -2.9 4 -0.5 0 0.0 12 73
7 A 7 PHE F E E Aab - 112 170 -107.3 135.3 162.7 -133.8 15.2 145.9 111 -3.1 113 -2.2 0 0.0 0 0.0 14 83
8 A 8 ASP D e >T - 0 0 -63.1 150.4 -178.7 -153.2 26.9 118.8 170 -2.9 13 -0.5 0 0.0 0 0.0 15 68
9 A 9 ALA A T T >>T + 0 0 -97.5 -71.7 -172.9 62.4 65.7 27.7 0 0.0 14 -2.2 0 0.0 12 -1.5 11 75
10 A 10 TYR Y B B a 35TS+ 14 0 -68.9 117.3 179.8 2.2 123.3 114.8 0 0.0 0 0.0 0 0.0 0 0.0 9 73
11 A 11 GLY G T T 35TS+ 0 0 96.9 -18.5 -177.3 59.8 131.8 80.8 14 -2.7 0 0.0 0 0.0 0 0.0 11 61
12 A 12 THR T T T <5TS+ 0 0 -106.5 -65.0 175.8 7.5 123.7 33.3 9 -1.5 0 0.0 0 0.0 0 0.0 14 62
13 A 13 LEU L T T T - 0 0 -79.5 107.4 -179.6 -166.0 14.8 129.0 93 -2.9 18 -1.8 0 0.0 0 0.0 12 49
16 A 16 VAL V T T 3 TS+ 0 0 -70.9 -5.0 177.2 65.4 88.1 56.3 14 -0.8 0 0.0 0 0.0 0 0.0 11 59
17 A 17 GLN Q T T > TS+ 0 0 -87.5 -12.4 -176.3 86.2 76.6 54.2 0 0.0 20 -1.7 0 0.0 0 0.0 8 47
18 A 18 SER S T T < T + 0 0 -74.1 4.8 171.8 76.5 69.8 64.2 15 -1.8 0 0.0 0 0.0 0 0.0 8 40
19 A 19 VAL V T h > 3 T + 0 0 -85.5 3.1 -176.1 112.1 64.8 66.9 0 0.0 23 -2.2 0 0.0 0 0.0 12 47
20 A 20 ALA A H H > < TS+ 0 0 -44.9 -45.7 -176.7 46.1 72.8 36.3 17 -1.7 24 -1.7 0 0.0 0 0.0 10 37
21 A 21 ASP D H H > TS+ 0 0 -72.5 -39.1 177.7 49.5 111.6 29.1 0 0.0 25 -1.3 0 0.0 0 0.0 8 32
22 A 22 ALA A H H > TS+ 0 0 -66.4 -37.0 -177.9 47.2 113.4 30.1 0 0.0 26 -1.5 0 0.0 0 0.0 10 40
23 A 23 THR T H H X TS+ 0 0 -75.2 -35.5 178.5 56.3 106.9 30.1 19 -2.2 27 -1.5 0 0.0 0 0.0 14 48
24 A 24 GLU E H H < TS+ 0 0 -64.4 -33.1 176.2 49.4 107.9 31.9 20 -1.7 0 0.0 0 0.0 0 0.0 12 28
25 A 25 A ARG R H H < TS+ 0 0 -70.1 -38.6 -179.4 58.7 104.7 27.8 21 -1.3 0 0.0 0 0.0 0 0.0 8 29
26 A 26 ALA A H H < TS- 0 0 -60.1 -33.1 176.7 -1.4 134.0 35.2 22 -1.5 0 0.0 0 0.0 0 0.0 7 42
27 A 27 TYR Y S h < > TS- 0 0 -159.9 90.0 179.9 -138.3 80.9 125.6 23 -1.5 30 -2.5 0 0.0 0 0.0 8 33
28 A 28 PRO P T T 3 TS+ 0 0 -52.0 133.2 -179.6 25.0 92.7 103.3 0 0.0 0 0.0 0 0.0 0 0.0 8 20
29 A 29 GLY G T T 3 TS+ 0 0 95.4 -11.5 -176.5 65.9 117.5 75.2 0 0.0 0 0.0 0 0.0 0 0.0 5 19
30 A 30 ARG R h > < T + 0 0 -129.9 18.3 -179.8 112.3 57.3 81.5 27 -2.5 34 -2.4 0 0.0 0 0.0 9 31
31 A 31 GLY G H H > TS+ 0 0 -60.4 -41.4 -179.2 50.0 80.7 28.0 0 0.0 35 -2.4 0 0.0 0 0.0 15 36
32 A 32 GLU E H H > TS+ 0 0 -63.4 -47.3 179.1 48.7 111.7 21.9 0 0.0 36 -2.0 0 0.0 0 0.0 10 37
33 A 33 TYR Y H H > TS+ 0 0 -56.6 -50.9 -176.3 46.4 113.2 19.5 0 0.0 37 -2.4 0 0.0 0 0.0 9 44
34 A 34 ILE I H H X TS+ 0 0 -61.9 -44.7 179.1 54.7 109.5 23.6 30 -2.4 38 -2.7 0 0.0 0 0.0 11 51
35 A 35 THR T H H X TS+ 0 0 -53.1 -45.7 -174.2 42.6 113.1 25.8 31 -2.4 39 -1.7 0 0.0 0 0.0 13 55
36 A 36 GLN Q H H X TS+ 0 0 -72.7 -47.7 -177.5 42.4 117.4 23.3 32 -2.0 40 -2.4 0 0.0 0 0.0 11 51
37 A 37 VAL V H H X TS+ 0 0 -69.9 -35.7 178.6 56.1 111.9 30.6 33 -2.4 41 -2.9 0 0.0 0 0.0 9 49
38 A 38 TRP W H H X TS+ 0 0 -60.5 -48.6 179.6 43.0 111.5 18.8 34 -2.7 42 -2.2 0 0.0 0 0.0 13 61
39 A 39 ARG R H H X TS+ 0 0 -64.3 -44.7 178.9 50.7 114.5 21.9 35 -1.7 43 -2.1 0 0.0 0 0.0 10 62
40 A 40 GLN Q H H X TS+ 0 0 -57.6 -50.7 -179.4 42.6 114.7 18.3 36 -2.4 44 -2.6 0 0.0 0 0.0 9 47
41 A 41 LYS K H H X TS+ 0 0 -68.8 -31.5 174.5 60.8 107.4 35.3 37 -2.9 45 -2.9 0 0.0 0 0.0 12 42
42 A 42 GLN Q H H X TS+ 0 0 -57.2 -48.9 176.8 41.8 110.8 17.3 38 -2.2 46 -1.7 0 0.0 0 0.0 13 56
43 A 43 LEU L H H X TS+ 0 0 -61.8 -51.9 -179.2 49.8 114.7 17.3 39 -2.1 47 -2.4 0 0.0 0 0.0 8 55
44 A 44 GLU E H H X TS+ 0 0 -55.2 -44.5 -176.2 49.6 111.2 25.0 40 -2.6 48 -2.9 0 0.0 0 0.0 8 44
45 A 45 TYR Y H H X TS+ 0 0 -68.8 -32.6 176.0 52.4 108.2 32.9 41 -2.9 49 -2.3 0 0.0 0 0.0 10 40
46 A 46 SER S H H X TS+ 0 0 -66.3 -42.8 179.2 43.4 114.7 20.5 42 -1.7 50 -1.7 0 0.0 0 0.0 12 49
47 A 47 TRP W H H X TS+ 0 0 -65.7 -45.7 -173.7 45.3 116.7 22.3 43 -2.4 51 -2.6 0 0.0 0 0.0 10 44
48 A 48 LEU L H H X TS+ 0 0 -72.4 -40.7 175.3 50.4 111.5 26.7 44 -2.9 52 -2.2 0 0.0 0 0.0 8 31
49 A 49 ARG R H H X >TS+ 0 0 -60.2 -44.7 -179.9 45.5 114.8 20.6 45 -2.3 54 -3.0 0 0.0 53 -0.8 11 34
50 A 50 ALA A H H < >5TS+ 0 0 -63.9 -45.5 -176.8 48.9 113.0 21.5 46 -1.7 53 -0.7 0 0.0 0 0.0 12 34
51 A 51 LEU L H H < 35TS+ 0 0 -67.8 -31.6 174.8 50.3 111.1 34.1 47 -2.6 0 0.0 0 0.0 0 0.0 7 25
52 A 52 MET M H H < 35TS- 0 0 -72.9 -18.7 -172.0 -120.4 113.4 47.3 48 -2.2 0 0.0 0 0.0 0 0.0 7 19
53 A 53 GLY G T h < <5TS+ 0 0 74.7 33.9 176.3 120.5 80.1 33.1 49 -0.8 0 0.0 50 -0.7 0 0.0 6 22
54 A 54 ARG R t > T - 0 0 -68.7 169.6 -171.6 -99.3 37.5 97.2 0 0.0 61 -2.3 0 0.0 60 -0.9 10 45
58 A 58 PHE F H H > 3 TS+ 0 0 -64.6 -17.2 178.7 63.4 120.7 48.4 115 -0.6 62 -2.6 0 0.0 0 0.0 10 58
59 A 59 TRP W H H > 3 TS+ 0 0 -73.8 -41.4 174.0 41.1 107.5 25.8 0 0.0 63 -1.8 0 0.0 0 0.0 10 51
60 A 60 SER S H H > < TS+ 0 0 -66.7 -46.0 179.3 51.7 115.7 21.0 57 -0.9 64 -3.0 0 0.0 0 0.0 8 51
61 A 61 VAL V H H X TS+ 0 0 -55.0 -48.8 -178.7 49.7 109.6 19.7 57 -2.3 65 -2.8 0 0.0 0 0.0 12 55
62 A 62 THR T H H X TS+ 0 0 -59.9 -41.0 179.1 45.5 113.6 27.2 58 -2.6 66 -1.7 0 0.0 0 0.0 11 59
63 A 63 ARG R H H X TS+ 0 0 -70.3 -40.3 177.8 49.7 113.1 27.3 59 -1.8 67 -2.5 0 0.0 0 0.0 11 51
64 A 64 GLU E H H X TS+ 0 0 -63.6 -43.0 179.0 50.2 110.7 24.5 60 -3.0 68 -2.5 0 0.0 0 0.0 9 47
65 A 65 ALA A H H X TS+ 0 0 -62.8 -39.4 178.4 48.5 111.7 28.9 61 -2.8 69 -2.4 0 0.0 0 0.0 13 52
66 A 66 LEU L H H X TS+ 0 0 -67.2 -42.9 178.6 51.4 109.9 23.9 62 -1.7 70 -2.7 0 0.0 0 0.0 13 58
67 A 67 ALA A H H X TS+ 0 0 -59.7 -44.2 176.7 48.0 111.7 23.1 63 -2.5 71 -1.9 0 0.0 0 0.0 11 45
68 A 68 TYR Y H H X TS+ 0 0 -58.8 -49.1 -175.9 49.7 111.8 18.9 64 -2.5 72 -1.6 0 0.0 0 0.0 10 40
69 A 69 THR T H H X TS+ 0 0 -60.2 -46.6 179.9 44.1 113.1 23.5 65 -2.4 73 -0.7 0 0.0 0 0.0 12 43
70 A 70 LEU L H H < >>TS+ 0 0 -68.5 -30.6 178.3 61.6 108.3 33.5 66 -2.7 75 -2.0 0 0.0 73 -0.6 12 44
71 A 71 GLY G H H < >5TS+ 0 0 -63.3 -35.7 -179.7 60.9 93.9 31.2 67 -1.9 74 -1.9 0 0.0 0 0.0 9 29
72 A 72 THR T H H < 35TS+ 0 0 -61.6 -28.6 179.4 52.6 103.3 34.6 68 -1.6 0 0.0 0 0.0 0 0.0 7 27
73 A 73 LEU L T h < <5TS- 0 0 -85.2 -2.2 177.7 -102.1 126.6 65.4 69 -0.7 0 0.0 70 -0.6 0 0.0 6 28
74 A 74 GLY G T T <5TS+ 0 0 92.5 12.3 178.9 133.2 77.8 53.6 71 -1.9 0 0.0 0 0.0 0 0.0 6 18
75 A 75 LEU L t T - 0 0 -78.5 169.7 -177.2 -99.4 30.6 108.2 0 0.0 82 -2.0 0 0.0 0 0.0 6 23
79 A 79 A GLU E H H > TS+ 0 0 -58.5 -37.0 -179.5 57.3 123.3 31.7 0 0.0 83 -3.0 0 0.0 0 0.0 6 24
80 A 80 SER S H H > TS+ 0 0 -62.2 -40.1 177.7 47.3 107.7 28.1 0 0.0 84 -1.7 0 0.0 0 0.0 7 20
81 A 81 PHE F H H > TS+ 0 0 -66.3 -40.8 -178.1 48.2 113.9 27.8 0 0.0 85 -2.5 0 0.0 0 0.0 8 30
82 A 82 LEU L H H X TS+ 0 0 -68.9 -45.5 179.0 48.2 110.9 23.9 78 -2.0 86 -2.5 0 0.0 0 0.0 12 38
83 A 83 ALA A H H X TS+ 0 0 -61.1 -38.4 -178.0 49.4 114.5 26.9 79 -3.0 87 -0.5 0 0.0 0 0.0 9 34
84 A 84 ASP D H H < > TS+ 0 0 -66.6 -54.0 -177.4 38.4 116.1 16.6 80 -1.7 87 -0.9 0 0.0 0 0.0 7 30
85 A 85 MET M H H < > TS+ 0 0 -69.1 -34.1 -178.7 64.2 107.1 32.9 81 -2.5 88 -2.2 0 0.0 0 0.0 8 46
86 A 86 ALA A H H < > TS+ 0 0 -65.2 -16.4 175.8 81.1 82.4 46.5 82 -2.5 89 -1.9 0 0.0 0 0.0 11 56
87 A 87 GLN Q G h < X TS+ 0 0 -56.9 -24.7 -178.7 79.6 72.2 39.8 84 -0.9 90 -2.5 83 -0.5 0 0.0 8 50
88 A 88 ALA A G G X TS+ 0 0 -55.4 -29.5 179.9 61.2 83.7 36.3 85 -2.2 91 -1.4 0 0.0 0 0.0 9 53
89 A 89 TYR Y G G < TS+ 0 0 -74.9 -11.8 175.8 55.8 98.5 51.7 86 -1.9 0 0.0 0 0.0 0 0.0 9 62
90 A 90 ASN N G G < TS+ 0 0 -97.5 6.5 177.9 51.9 107.2 71.8 87 -2.5 0 0.0 0 0.0 0 0.0 11 54
91 A 91 ARG R S g < TS+ 0 0 -124.2 17.7 -179.8 147.9 74.0 84.5 88 -1.4 0 0.0 0 0.0 0 0.0 11 41
92 A 92 LEU L - 0 0 -56.9 136.4 178.2 -118.2 51.3 107.5 0 0.0 0 0.0 0 0.0 0 0.0 13 45
93 A 93 A THR T - 0 0 -76.7 132.8 177.9 -123.9 26.1 125.8 0 0.0 15 -2.9 0 0.0 0 0.0 8 36
94 A 94 PRO P B B B - 14 0 -71.3 154.5 175.1 -89.6 38.6 115.4 0 0.0 0 0.0 0 0.0 0 0.0 9 45
95 A 95 TYR Y t > T - 0 0 -61.0 141.9 -176.9 -110.6 42.2 113.5 13 -2.5 98 -2.3 0 0.0 0 0.0 9 43
96 A 96 PRO P T T 3 TS+ 0 0 -48.1 -27.6 -177.2 42.9 114.6 45.4 0 0.0 0 0.0 0 0.0 0 0.0 5 29
97 A 97 ASP D T h > 3 TS+ 0 0 -106.7 8.9 -179.3 92.3 86.3 69.5 0 0.0 101 -2.2 0 0.0 0 0.0 9 34
98 A 98 ALA A H H > < TS+ 0 0 -65.4 -48.5 -177.9 51.4 85.1 19.3 95 -2.3 102 -3.0 0 0.0 0 0.0 11 52
99 A 99 ALA A H H > TS+ 0 0 -54.9 -52.7 178.9 44.6 112.8 20.3 0 0.0 103 -2.0 0 0.0 0 0.0 9 40
100 A 100 GLN Q H H > TS+ 0 0 -57.1 -48.7 -179.5 52.3 113.2 20.8 0 0.0 104 -2.4 0 0.0 0 0.0 8 30
101 A 101 CYS C H H X TS+ 0 0 -52.6 -53.7 -176.9 47.3 109.7 20.3 97 -2.2 105 -1.2 0 0.0 0 0.0 13 47
102 A 102 LEU L H H X TS+ 0 0 -59.0 -37.3 -178.5 53.6 110.9 30.4 98 -3.0 106 -0.8 0 0.0 0 0.0 10 50
103 A 103 ALA A H H < > TS+ 0 0 -64.3 -47.2 -178.4 46.9 108.7 22.2 99 -2.0 106 -0.8 0 0.0 0 0.0 8 35
104 A 104 GLU E H H < 3 TS+ 0 0 -71.1 -16.6 -179.4 64.7 104.2 48.1 100 -2.4 0 0.0 0 0.0 0 0.0 7 29
105 A 105 LEU L H H < > TS+ 0 0 -82.4 -21.6 173.0 133.0 84.6 44.6 101 -1.2 108 -1.7 0 0.0 0 0.0 10 43
106 A 106 ALA A T h < < T + 0 0 -59.8 152.7 1.0 36.6 52.8 110.4 103 -0.8 0 0.0 102 -0.8 0 0.0 8 34
107 A 107 PRO P T T 3 TS+ 0 0 -86.7 12.0 174.3 94.6 99.2 161.9 0 0.0 0 0.0 0 0.0 0 0.0 4 27
108 A 108 LEU L S t < TS- 0 0 -53.0 145.7 175.0 -93.1 95.1 106.1 105 -1.7 0 0.0 0 0.0 0 0.0 8 39
109 A 109 A LYS K E E Aa - 4 0 -63.2 135.4 -178.4 -163.8 48.9 118.2 3 -2.2 5 -3.0 0 0.0 0 0.0 10 45
110 A 110 ARG R E E Aa + 5 0 -128.8 130.4 -177.2 154.1 17.0 171.4 0 0.0 135 -3.7 0 0.0 136 -1.1 15 52
111 A 111 ALA A E E Aac - 6 136 -147.6 168.7 171.7 -124.8 35.8 157.9 5 -2.2 7 -3.1 0 0.0 0 0.0 13 65
112 A 112 ILE I E E Aac - 7 137 -114.8 134.5 168.1 -168.5 13.0 165.3 136 -1.7 138 -3.3 0 0.0 114 -0.5 12 68
113 A 113 LEU L E E A c + 0 138 -118.2 111.8 -171.2 161.8 30.6 164.4 7 -2.2 0 0.0 0 0.0 0 0.0 15 72
114 A 114 SER S E E A c - 0 139 -138.3 152.4 174.2 -131.8 55.0 159.7 138 -2.7 140 -1.6 112 -0.5 0 0.0 14 71
115 A 115 ASN N S S S+ 0 0 -64.3 -29.0 -177.5 114.3 76.8 38.7 0 0.0 58 -0.6 0 0.0 0 0.0 10 72
116 A 116 GLY G S S S- 0 0 -48.1 140.4 175.5 -109.9 76.4 92.9 0 0.0 0 0.0 0 0.0 0 0.0 12 65
117 A 117 ALA A h > T - 0 0 -65.3 156.2 -179.0 -101.9 37.2 110.0 0 0.0 121 -2.4 0 0.0 0 0.0 12 45
118 A 118 PRO P H H > TS+ 0 0 -48.9 -47.2 -179.1 45.8 121.8 28.4 0 0.0 122 -2.2 0 0.0 0 0.0 9 40
119 A 119 ASP D H H > TS+ 0 0 -69.0 -35.4 176.2 53.3 110.4 31.9 0 0.0 123 -2.0 0 0.0 0 0.0 6 38
120 A 120 MET M H H > TS+ 0 0 -60.8 -47.7 -177.3 47.3 111.4 18.5 0 0.0 124 -2.3 0 0.0 0 0.0 10 46
121 A 121 LEU L H H X TS+ 0 0 -63.6 -46.5 -178.0 46.5 111.8 24.7 117 -2.4 125 -3.0 0 0.0 0 0.0 13 55
122 A 122 A GLN Q H H X TS+ 0 0 -67.5 -38.4 175.5 46.6 115.9 23.9 118 -2.2 126 -2.5 0 0.0 0 0.0 10 42
123 A 123 ALA A H H X TS+ 0 0 -65.3 -37.7 -178.9 47.7 115.2 28.0 119 -2.0 127 -2.3 0 0.0 0 0.0 10 36
124 A 124 LEU L H H X TS+ 0 0 -68.9 -46.1 -178.2 42.8 115.6 22.6 120 -2.3 128 -1.0 0 0.0 0 0.0 12 53
125 A 125 VAL V H H < >TS+ 0 0 -69.2 -40.5 177.6 49.9 115.5 26.8 121 -3.0 130 -2.4 0 0.0 0 0.0 10 50
126 A 126 ALA A H H < >5TS+ 0 0 -61.8 -50.1 -179.1 54.3 106.5 20.4 122 -2.5 129 -2.2 0 0.0 0 0.0 9 32
127 A 127 ASN N H H < 35TS+ 0 0 -56.7 -27.8 -179.0 47.3 110.7 39.6 123 -2.3 0 0.0 0 0.0 0 0.0 9 31
128 A 128 ALA A T h < 35TS- 0 0 -95.1 2.2 179.6 -122.6 111.9 67.7 124 -1.0 0 0.0 0 0.0 0 0.0 9 38
129 A 129 GLY G T T <5TS+ 0 0 60.2 40.0 -178.9 120.3 77.1 29.8 126 -2.2 0 0.0 0 0.0 0 0.0 7 30
130 A 130 LEU L g > TS+ 0 0 -52.9 -39.4 -174.7 47.0 81.1 31.8 0 0.0 134 -0.9 0 0.0 0 0.0 8 36
132 A 132 ASP D G G 3 TS+ 0 0 -88.8 6.0 178.9 73.8 97.5 69.5 0 0.0 0 0.0 0 0.0 0 0.0 6 31
133 A 133 SER S G G < TS+ 0 0 -94.6 -2.4 -176.7 67.8 91.2 64.2 130 -2.1 0 0.0 0 0.0 0 0.0 9 40
134 A 134 PHE F g < T - 0 0 -127.5 140.4 173.1 -161.7 55.8 161.9 131 -0.9 0 0.0 0 0.0 0 0.0 11 45
135 A 135 ASP D S S S+ 0 0 -80.9 -23.6 177.4 1.8 91.8 46.7 110 -3.7 0 0.0 0 0.0 0 0.0 8 38
136 A 136 ALA A E E Ac - 111 0 -162.5 143.1 172.9 -153.5 53.8 162.2 110 -1.1 112 -1.7 0 0.0 138 -0.6 9 47
137 A 137 VAL V E E Ac - 112 0 -118.7 99.3 -169.9 -160.6 30.3 155.4 0 0.0 139 -0.5 0 0.0 0 0.0 11 53
138 A 138 ILE I E E Ac - 113 0 -95.3 121.5 173.4 -164.0 9.0 136.3 112 -3.3 114 -2.7 136 -0.6 0 0.0 12 56
139 A 139 SER S E E Ac > T - 114 0 -93.7 147.6 176.7 -137.7 22.1 137.6 137 -0.5 142 -0.6 0 0.0 0 0.0 12 53
140 A 140 VAL V G e > > TS+ 0 0 -75.0 -10.1 -171.9 99.5 83.1 53.7 114 -1.6 143 -1.9 0 0.0 144 -0.9 16 54
141 A 141 ASP D G G 4 > TS+ 0 0 -49.8 -42.2 -178.5 61.5 70.2 34.1 0 0.0 144 -1.1 0 0.0 0 0.0 12 46
142 A 142 ALA A G G 4 < TS+ 0 0 -55.3 -33.7 -177.7 42.6 109.5 33.1 139 -0.6 0 0.0 0 0.0 0 0.0 5 34
143 A 143 LYS K G G 4 < TS- 0 0 -88.8 -12.5 -178.9 -136.6 101.8 53.2 140 -1.9 0 0.0 0 0.0 0 0.0 7 37
144 A 144 ARG R S g < < TS+ 0 0 53.7 44.0 170.7 99.4 70.0 26.1 141 -1.1 0 0.0 140 -0.9 0 0.0 10 40
145 A 145 VAL V - 0 0 -137.3 176.0 172.7 -129.8 65.0 148.0 0 0.0 0 0.0 0 0.0 0 0.0 11 44
146 A 146 PHE F t > T - 0 0 -125.4 158.2 175.3 -54.1 44.1 156.6 0 0.0 149 -2.2 0 0.0 0 0.0 12 57
147 A 147 LYS K T T 3 TS+ 0 0 -60.7 149.3 2.0 36.3 115.9 112.0 0 0.0 0 0.0 0 0.0 0 0.0 14 64
148 A 148 PRO P T T 3 TS+ 0 0 -91.0 25.8 177.1 112.5 87.5 148.3 0 0.0 0 0.0 0 0.0 0 0.0 11 57
149 A 149 HIS H S h > X TS- 0 0 -56.0 130.6 -178.6 -126.6 74.1 111.9 146 -2.2 152 -1.6 0 0.0 153 -0.8 9 45
150 A 150 PRO P H H > 3 TS+ 0 0 -53.2 -31.8 178.5 66.8 104.4 36.2 0 0.0 154 -1.6 0 0.0 0 0.0 10 39
151 A 151 ASP D H H > 3 TS+ 0 0 -59.5 -32.3 179.8 58.4 94.1 35.0 0 0.0 155 -0.6 0 0.0 0 0.0 8 38
152 A 152 SER S H H 4 X TS+ 0 0 -65.8 -39.6 179.7 43.1 109.2 24.8 149 -1.6 155 -0.7 0 0.0 0 0.0 13 55
153 A 153 TYR Y H H < > TS+ 0 0 -75.2 -25.8 178.8 69.8 101.6 40.6 149 -0.8 156 -1.4 0 0.0 0 0.0 12 60
154 A 154 ALA A H H X 3 TS+ 0 0 -62.3 -22.9 179.4 71.8 85.4 43.5 150 -1.6 158 -1.4 0 0.0 0 0.0 9 45
155 A 155 LEU L H H X < TS+ 0 0 -63.5 -28.2 -175.3 70.2 82.6 40.3 152 -0.7 159 -2.1 151 -0.6 0 0.0 10 48
156 A 156 VAL V H H > < TS+ 0 0 -61.2 -49.2 179.7 38.6 103.4 19.7 153 -1.4 160 -2.9 0 0.0 0 0.0 11 56
157 A 157 GLU E H H > TS+ 0 0 -67.7 -38.6 178.1 57.2 114.3 25.3 0 0.0 161 -2.3 0 0.0 0 0.0 10 42
158 A 158 GLU E H H < TS+ 0 0 -57.4 -35.4 -175.1 30.4 118.9 33.6 154 -1.4 0 0.0 0 0.0 0 0.0 7 32
159 A 159 VAL V H H < TS+ 0 0 -97.2 -33.3 -175.0 29.9 131.9 36.1 155 -2.1 0 0.0 0 0.0 0 0.0 8 35
160 A 160 LEU L H H < TS- 0 0 -106.4 -13.3 179.2 -132.5 89.3 55.6 156 -2.9 0 0.0 0 0.0 0 0.0 7 37
161 A 161 GLY G h < T + 0 0 65.3 25.2 174.7 125.4 65.2 38.9 157 -2.3 0 0.0 0 0.0 0 0.0 7 29
162 A 162 VAL V - 0 0 -111.6 148.8 179.1 -118.9 60.5 151.6 0 0.0 0 0.0 0 0.0 0 0.0 10 34
163 A 163 THR T g > T - 0 0 -84.4 157.0 179.4 -107.7 27.7 119.3 0 0.0 166 -2.0 0 0.0 0 0.0 7 32
164 A 164 PRO P G G > TS+ 0 0 -48.6 -38.4 -179.4 59.4 120.9 30.4 0 0.0 167 -1.6 0 0.0 186 -0.6 10 42
165 A 165 ALA A G G 3 TS+ 0 0 -62.7 -26.6 -177.0 51.9 103.0 39.7 0 0.0 0 0.0 0 0.0 0 0.0 9 34
166 A 166 GLU E G e < TS+ 0 0 -95.3 12.1 -176.4 93.3 95.9 76.4 163 -2.0 3 -2.7 0 0.0 4 -1.8 12 39
167 A 167 VAL V E E Ab < T - 4 0 -114.5 132.6 167.4 -161.9 55.2 155.1 164 -1.6 186 -2.1 0 0.0 169 -0.6 14 55
168 A 168 LEU L E E Abd - 5 186 -103.6 110.9 179.0 -157.8 20.4 163.0 4 -2.9 6 -2.3 0 0.0 0 0.0 12 66
169 A 169 PHE F E E Abd - 6 187 -91.6 137.3 -176.3 -157.7 4.2 138.6 186 -3.3 188 -3.0 167 -0.6 0 0.0 14 76
170 A 170 VAL V E E Abd + 7 188 -121.6 126.4 -178.9 147.8 23.1 163.0 6 -2.9 8 -2.9 0 0.0 0 0.0 14 76
171 A 171 SER S E E A d - 0 189 -156.8 145.0 173.0 -158.3 41.0 171.6 188 -1.7 190 -1.9 0 0.0 0 0.0 16 68
172 A 172 A SER S S S S+ 0 0 -94.2 -6.1 -176.8 94.8 76.5 63.2 0 0.0 174 -0.6 0 0.0 0 0.0 14 65
173 A 173 ASN N h > > T - 0 0 -97.0 117.6 -178.1 -151.1 66.2 142.6 0 0.0 177 -2.9 0 0.0 176 -0.7 13 63
174 A 174 GLY G H H > 3 TS+ 0 0 -51.8 -43.7 -179.6 50.1 96.9 32.3 172 -0.6 178 -2.2 217 -0.5 0 0.0 14 53
175 A 175 PHE F H H > 3 TS+ 0 0 -66.8 -31.0 -178.8 47.4 113.3 34.7 0 0.0 179 -1.8 0 0.0 0 0.0 10 56
176 A 176 ASP D H H > < TS+ 0 0 -78.4 -41.2 169.6 52.4 109.5 27.7 173 -0.7 180 -2.6 0 0.0 0 0.0 12 65
177 A 177 VAL V H H X TS+ 0 0 -53.0 -45.1 -178.8 48.4 112.0 22.3 173 -2.9 181 -2.1 0 0.0 0 0.0 19 58
178 A 178 GLY G H H X TS+ 0 0 -65.7 -39.9 -178.9 48.8 111.2 27.6 174 -2.2 182 -2.4 0 0.0 0 0.0 15 47
179 A 179 GLY G H H X TS+ 0 0 -67.7 -42.5 179.3 48.1 111.6 25.8 175 -1.8 183 -1.5 0 0.0 0 0.0 13 54
180 A 180 ALA A H H X >TS+ 0 0 -66.3 -39.3 176.0 48.0 113.3 29.8 176 -2.6 185 -2.2 0 0.0 184 -1.5 14 59
181 A 181 LYS K H H < 5TS+ 0 0 -65.8 -44.8 177.7 52.9 109.6 22.7 177 -2.1 0 0.0 0 0.0 0 0.0 14 49
182 A 182 ASN N H H < 5TS+ 0 0 -56.6 -35.1 -176.3 50.1 109.6 32.9 178 -2.4 0 0.0 0 0.0 0 0.0 10 38
183 A 183 PHE F H H < 5TS- 0 0 -77.1 -32.5 177.8 -100.9 124.5 34.7 179 -1.5 0 0.0 0 0.0 0 0.0 10 41
184 A 184 GLY G T h < 5TS+ 0 0 127.7 3.0 178.5 133.4 72.6 63.0 180 -1.5 0 0.0 0 0.0 0 0.0 8 41
185 A 185 PHE F t > T - 0 0 -66.6 131.7 -179.0 -136.2 12.2 116.8 192 -0.6 198 -1.8 0 0.0 197 -0.7 7 27
195 A 195 GLN Q H H > 3 TS+ 0 0 -53.5 -44.7 -174.6 56.4 103.5 26.2 0 0.0 199 -2.6 0 0.0 0 0.0 7 31
196 A 196 GLU E H H > 3 TS+ 0 0 -62.8 -31.9 177.7 50.1 106.0 34.9 0 0.0 200 -1.5 0 0.0 0 0.0 6 20
197 A 197 ALA A H H > < TS+ 0 0 -71.5 -42.7 178.4 48.8 110.8 24.6 194 -0.7 201 -2.4 0 0.0 0 0.0 8 23
198 A 198 LEU L H H X TS+ 0 0 -60.9 -47.1 -178.6 53.8 108.6 20.9 194 -1.8 202 -2.5 0 0.0 0 0.0 12 29
199 A 199 ALA A H H < TS+ 0 0 -55.9 -43.7 -179.0 42.8 113.1 24.5 195 -2.6 0 0.0 0 0.0 0 0.0 8 25
200 A 200 ARG R H H X > TS+ 0 0 -72.6 -34.0 178.4 55.1 111.0 30.0 196 -1.5 204 -0.9 0 0.0 203 -0.9 8 19
201 A 201 GLU E H H < > TS+ 0 0 -63.5 -38.6 -178.8 53.6 105.1 28.0 197 -2.4 204 -0.5 0 0.0 0 0.0 10 24
202 A 202 LEU L T h < 3 TS+ 0 0 -74.0 -10.4 178.4 42.2 114.1 55.4 198 -2.5 0 0.0 0 0.0 0 0.0 9 25
203 A 203 VAL V T T 4 < TS+ 0 0 -109.2 -8.8 -175.4 98.2 84.3 60.9 200 -0.9 0 0.0 0 0.0 0 0.0 8 18
204 A 204 SER S S t < < TS- 0 0 -66.6 12.5 -177.8 -98.2 100.2 72.1 200 -0.9 0 0.0 201 -0.5 0 0.0 7 17
205 A 205 GLY G S S S+ 0 0 104.8 -153.7 -179.9 33.7 95.4 140.9 0 0.0 0 0.0 0 0.0 0 0.0 6 14
206 A 206 THR T S S S- 0 0 -40.1 127.6 -177.9 -126.4 83.6 93.3 0 0.0 208 -0.7 0 0.0 0 0.0 5 14
207 A 207 ILE I - 0 0 -88.5 115.3 176.7 -146.2 21.4 137.2 0 0.0 0 0.0 0 0.0 0 0.0 10 20
208 A 208 A ALA A h > T - 0 0 -70.1 170.5 -179.2 -109.9 20.8 95.9 206 -0.7 212 -0.7 0 0.0 0 0.0 6 23
209 A 209 A PRO P H H > > TS+ 0 0 -69.6 -55.4 178.3 52.5 112.8 21.1 0 0.0 213 -2.2 0 0.0 212 -0.9 7 31
210 A 210 A LEU L H H > 3 TS+ 0 0 -52.3 -32.5 177.0 57.0 108.3 32.2 0 0.0 214 -2.6 0 0.0 0 0.0 9 35
211 A 211 A THR T H H > 3 TS+ 0 0 -64.9 -36.7 177.7 53.4 103.1 30.4 0 0.0 215 -2.9 0 0.0 0 0.0 11 36
212 A 212 A MET M H H X < TS+ 0 0 -62.7 -49.0 176.5 45.8 110.3 19.5 209 -0.9 216 -1.7 208 -0.7 0 0.0 9 34
213 A 213 A PHE F H H X TS+ 0 0 -57.9 -42.9 -176.1 50.8 113.3 24.7 209 -2.2 217 -1.7 0 0.0 0 0.0 11 40
214 A 214 LYS K H H X TS+ 0 0 -64.0 -45.0 -179.9 50.8 108.6 21.8 210 -2.6 218 -2.3 0 0.0 0 0.0 10 42
215 A 215 ALA A H H < TS+ 0 0 -60.2 -32.8 -177.5 41.4 117.2 35.2 211 -2.9 0 0.0 0 0.0 0 0.0 9 37
216 A 216 LEU L H H < TS+ 0 0 -86.9 -21.5 -164.4 22.6 128.6 46.0 212 -1.7 0 0.0 0 0.0 0 0.0 7 40
217 A 217 ARG R H H < TS+ 0 0 -129.1 -13.9 -170.4 64.9 105.8 55.2 213 -1.7 174 -0.5 0 0.0 0 0.0 8 48
218 A 218 A MET M S h < TS+ 0 0 -109.2 16.3 -178.8 78.8 84.8 78.3 214 -2.3 0 0.0 0 0.0 0 0.0 13 50
219 A 219 ARG R S S S- 0 0 -115.7 165.8 167.4 -93.9 86.7 135.7 0 0.0 0 0.0 0 0.0 0 0.0 12 43
220 A 220 GLU E - 0 0 -71.4 142.6 -179.5 -116.8 48.8 126.9 0 0.0 0 0.0 0 0.0 0 0.0 9 43
221 A 221 GLU E t > T - 0 0 -88.6 135.1 -172.7 -134.0 12.6 135.9 0 0.0 224 -1.5 0 0.0 0 0.0 8 32
222 A 222 A THR T T T 3 TS+ 0 0 -61.9 -28.2 -179.6 52.8 103.3 39.9 0 0.0 0 0.0 0 0.0 0 0.0 4 22
223 A 223 TYR Y T T 3 TS+ 0 0 -78.6 -17.1 -171.6 90.2 96.7 48.6 0 0.0 0 0.0 0 0.0 0 0.0 5 21
224 A 224 ALA A S t < TS- 0 0 -87.2 152.6 172.5 -106.4 84.6 116.5 221 -1.5 0 0.0 0 0.0 0 0.0 13 34
225 A 225 A GLU E - 0 0 -68.8 142.3 180.0 -100.8 48.7 121.2 0 0.0 0 0.0 0 0.0 0 0.0 8 31
226 A 226 ALA A - 0 0 -65.1 143.4 178.6 -107.0 38.6 109.6 0 0.0 0 0.0 0 0.0 0 0.0 8 36
227 A 227 PRO P - 0 0 -66.8 155.9 177.0 -125.4 20.6 109.7 0 0.0 0 0.0 0 0.0 0 0.0 12 44
228 A 228 ASP D S S S+ 0 0 -66.3 -40.2 -177.2 13.5 91.9 25.8 187 -1.0 0 0.0 0 0.0 0 0.0 8 43
229 A 229 PHE F E E Ae - 188 0 -135.3 153.5 169.9 -157.5 62.3 160.6 187 -2.3 189 -3.1 0 0.0 0 0.0 7 43
230 A 230 VAL V E E Ae + 189 0 -131.1 127.5 173.1 175.8 15.6 172.4 0 0.0 0 0.0 0 0.0 0 0.0 9 44
231 A 231 VAL V E E Ae - 190 0 -124.8 158.0 -179.4 -130.4 33.9 156.5 189 -2.5 191 -2.6 0 0.0 0 0.0 11 45
232 A 232 PRO P S S S+ 0 0 -74.9 -23.9 -175.4 10.3 86.9 43.5 0 0.0 0 0.0 0 0.0 0 0.0 8 39
233 A 233 ALA A S g > TS- 0 0 -154.1 160.8 178.2 -109.7 72.4 168.0 0 0.0 236 -1.4 0 0.0 0 0.0 10 40
234 A 234 LEU L G G > TS+ 0 0 -62.6 -30.6 -178.2 70.4 110.7 36.8 0 0.0 237 -1.8 0 0.0 0 0.0 11 50
235 A 235 GLY G G G 3 TS+ 0 0 -61.9 -17.9 -177.1 61.2 91.0 45.9 0 0.0 0 0.0 0 0.0 0 0.0 9 39
236 A 236 ASP D G h > < TS+ 0 0 -85.9 -10.5 -176.0 84.1 81.0 55.7 233 -1.4 240 -2.4 0 0.0 0 0.0 10 40
237 A 237 LEU L H H > < TS+ 0 0 -63.9 -44.1 178.6 53.0 85.3 26.9 234 -1.8 241 -2.9 0 0.0 0 0.0 10 55
238 A 238 PRO P H H > TS+ 0 0 -56.9 -46.1 174.8 45.9 113.1 19.5 0 0.0 242 -1.9 0 0.0 0 0.0 10 43
239 A 239 ARG R H H > TS+ 0 0 -57.5 -46.8 -180.0 53.0 111.7 22.6 0 0.0 243 -2.3 0 0.0 0 0.0 7 32
240 A 240 LEU L H H X TS+ 0 0 -56.0 -47.8 -176.3 51.2 106.9 22.7 236 -2.4 244 -1.2 0 0.0 0 0.0 8 38
241 A 241 VAL V H H X TS+ 0 0 -61.4 -42.0 176.9 45.8 112.9 26.5 237 -2.9 245 -2.9 0 0.0 0 0.0 8 42
242 A 242 ARG R H H < TS+ 0 0 -62.0 -68.1 178.3 43.9 114.5 2.6 238 -1.9 0 0.0 0 0.0 0 0.0 7 25
243 A 243 GLY G H H < TS+ 0 0 -50.0 -17.7 179.8 55.4 117.5 44.8 239 -2.3 0 0.0 0 0.0 0 0.0 6 18
244 A 244 MET M H H < T 0 0 -78.0 -69.6 -177.2 999.9 999.9 12.1 240 -1.2 0 0.0 0 0.0 0 0.0 5 28
245 A 245 ALA A h < T 0 0 -42.1 999.9 999.9 999.9 999.9 30.6 241 -2.9 0 0.0 0 0.0 0 0.0 6 23
1qq5A.pdb
1QQ5 HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEE TBTTTB TTTTHHHHHHHSTT HHHHHHHHHHHHHHHHHHHHHHT HHHHHHHHHHHHHHHTT HHHHHHHHGGGGS B TTHHH Kabs/Sand
chirality ++-----+++++--++++++++++--++++++++++++++++++++++++-+-+--+++++++++++++++-+----+++++++++++++----+++++ chirality
bends SSSSS SS SSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSS SSSSSSSSSSSSS SSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTT TTTTTT turns
5-turns >>555<< >5555< >5555< 5-turns
3-turns >33< >3><3< >33< >33< >33< >>3<< >>>XX<<< >33< 3-turns
bridge-2 bbbb B bridge-2
bridge-1 aaaa a a B bridge-1
sheets AAAA sheets
4-turns >>>>X<<<< >>>>XXXXXXXXXXXXXXXX<<<< >>>>XXXXXXXXX<<<< >>>>XX<<<< >>>> 4-turns
summary eEEEEeTBTTTBtTTThHHHHHHHhTThHHHHHHHHHHHHHHHHHHHHHHht hHHHHHHHHHHHHHHHhTt hHHHHHHHHhGGGg BtThHHH summary
sequence MIKAVVFDAYGTLFDVQSVADATERAYPGRGEYITQVWRQKQLEYSWLRALMGRYADFWSVTREALAYTLGTLGLEPDESFLADMAQAYNRLTPYPDAAQ sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHTTSEEEEEESS HHHHHHHHHHTT GGG SEEEEGGGGS TTSHHHHHHHHHHH GGGEEEEES HHHHHHHHHHT EEEEE S HHHHHH Kabs/Sand
chirality +++++++--+--+-+--++++++++++-+++++-+----+++-+--++-++++++++++-+--+++---+-+-+++++++++-+------++--++++++ chirality
bends SSSSS SS SS SSSSSSSSSSSS SSS S SSSSS SSSSSSSSSSSSSS SSS S SSSSSSSSSSS S SSSSSS bends
turns TTTTTTTT TTTTTTTTTTTTTTTTTT TTTTTT TTTTTTTTTTTTTTTT TTTTT TTTTTTTTTTTTT TTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >3><3< >33<>>3<< >>><<< >33X33X>3<< >>3<< >33< >33< > 3-turns
bridge-2 cccc dddd eee bridge-2
bridge-1 aaaa cccc bbbb dddd bridge-1
sheets AAAAAA AAAA AAAAA AAAAA sheets
4-turns XX<<<< >>>>XXXX<<<< >444< >>>4><<<< >>>>XXXX<<<< >>>>X3<< >33< >33< >>3<< 3-turns
bridge-2 bridge-2
bridge-1 eee bridge-1
sheets AAA sheets
4-turns <<4< >>>>XXX<<<< >>>>XX<<<< 4-turns
summary HhTtSS hHHHHHHHHHhS tTTt SEEESgGGhHHHHHHHHh summary
sequence ELVSGTIAPLTMFKALRMREETYAEAPDFVVPALGDLPRLVRGMA sequence
210 220 230 240