Secondary structure calculation program - copyright by David Keith Smith, 1989
1lbvA.pdb
1LBV HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 252
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 0 999.9 135.5 179.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 31
2 A 2 ASP D h > T - 0 0 -124.1 -172.8 -177.5 -82.2 999.9 127.2 0 0.0 6 -2.3 0 0.0 0 0.0 6 32
3 A 3 GLU E H H > TS+ 0 0 -62.3 -26.2 -178.9 55.7 126.5 36.6 0 0.0 7 -1.9 0 0.0 0 0.0 10 38
4 A 4 ARG R H H > TS+ 0 0 -69.3 -45.3 174.3 45.7 109.7 20.6 0 0.0 8 -2.1 0 0.0 0 0.0 7 28
5 A 5 ASP D H H > TS+ 0 0 -58.3 -44.9 -179.5 53.4 110.7 29.0 0 0.0 9 -2.5 0 0.0 0 0.0 8 35
6 A 6 ALA A H H X TS+ 0 0 -63.2 -39.6 179.0 49.5 109.0 25.7 2 -2.3 10 -2.2 0 0.0 0 0.0 11 51
7 A 7 LEU L H H X TS+ 0 0 -65.1 -42.6 -179.8 49.4 111.2 25.4 3 -1.9 11 -2.1 0 0.0 0 0.0 10 46
8 A 8 ARG R H H X TS+ 0 0 -65.0 -46.1 178.9 45.2 113.4 20.3 4 -2.1 12 -1.8 0 0.0 0 0.0 8 35
9 A 9 ILE I H H X TS+ 0 0 -64.1 -39.0 -179.7 51.2 112.4 31.2 5 -2.5 13 -2.0 0 0.0 0 0.0 10 49
10 A 10 SER S H H X TS+ 0 0 -66.2 -43.9 176.5 50.8 108.8 26.6 6 -2.2 14 -2.6 0 0.0 0 0.0 10 61
11 A 11 ARG R H H X TS+ 0 0 -60.6 -40.8 177.8 50.9 110.1 26.3 7 -2.1 15 -1.8 0 0.0 0 0.0 8 47
12 A 12 GLU E H H X TS+ 0 0 -63.8 -42.6 178.3 45.3 113.0 24.3 8 -1.8 16 -1.4 0 0.0 0 0.0 9 39
13 A 13 ILE I H H X TS+ 0 0 -66.9 -40.0 -174.9 52.6 110.7 28.3 9 -2.0 17 -2.2 0 0.0 0 0.0 12 53
14 A 14 ALA A H H X TS+ 0 0 -70.6 -32.7 177.3 54.6 106.1 31.4 10 -2.6 18 -2.1 0 0.0 0 0.0 12 52
15 A 15 GLY G H H X TS+ 0 0 -63.5 -45.5 178.4 42.4 112.3 22.4 11 -1.8 19 -1.9 0 0.0 0 0.0 8 43
16 A 16 GLU E H H X TS+ 0 0 -70.6 -36.9 180.0 50.7 113.9 31.3 12 -1.4 20 -2.2 0 0.0 0 0.0 10 39
17 A 17 VAL V H H X TS+ 0 0 -72.1 -35.9 178.5 48.3 110.9 24.5 13 -2.2 21 -2.4 0 0.0 0 0.0 15 53
18 A 18 ARG R H H X TS+ 0 0 -63.9 -48.4 -178.4 46.9 113.6 18.5 14 -2.1 22 -3.8 0 0.0 0 0.0 10 52
19 A 19 LYS K H H X TS+ 0 0 -60.4 -43.1 178.9 49.6 113.4 23.9 15 -1.9 23 -1.6 0 0.0 0 0.0 8 36
20 A 20 ALA A H H < TS+ 0 0 -63.7 -42.7 -177.7 37.4 118.7 19.8 16 -2.2 0 0.0 0 0.0 0 0.0 11 41
21 A 21 ILE I H H < > TS+ 0 0 -77.8 -35.7 -176.6 58.7 111.0 24.8 17 -2.4 24 -1.7 0 0.0 0 0.0 11 52
22 A 22 ALA A H H < 3 TS+ 0 0 -61.7 -31.9 -177.5 54.2 103.2 32.8 18 -3.8 0 0.0 0 0.0 0 0.0 7 44
23 A 23 SER S T h < 3 TS+ 0 0 -82.7 1.6 -177.2 94.0 89.7 64.8 19 -1.6 0 0.0 0 0.0 0 0.0 6 26
24 A 24 MET M S t < TS- 0 0 -99.6 103.8 177.7 -138.1 72.9 147.1 21 -1.7 0 0.0 0 0.0 0 0.0 9 33
25 A 25 PRO P h > > T - 0 0 -55.8 152.7 -173.6 -110.1 29.3 102.7 0 0.0 29 -1.9 0 0.0 28 -1.0 7 28
26 A 26 LEU L H H > 3 TS+ 0 0 -58.9 -28.3 -173.8 64.4 115.9 36.0 0 0.0 30 -1.7 0 0.0 0 0.0 10 30
27 A 27 ARG R H H 4 3 TS+ 0 0 -64.1 -38.8 176.3 39.4 108.8 27.9 0 0.0 0 0.0 0 0.0 0 0.0 7 25
28 A 28 GLU E H H 4 X TS+ 0 0 -75.9 -37.0 -177.9 60.5 109.7 34.2 25 -1.0 31 -1.2 0 0.0 0 0.0 9 28
29 A 29 ARG R H H < 3 TS+ 0 0 -58.4 -41.4 -168.1 50.0 103.3 25.4 25 -1.9 45 -2.1 0 0.0 0 0.0 12 43
30 A 30 VAL V T h < 3 TS+ 0 0 -84.5 -1.9 -179.6 114.9 84.5 66.5 26 -1.7 0 0.0 0 0.0 0 0.0 11 34
31 A 31 LYS K e < T - 0 0 -68.3 150.5 174.4 -118.1 68.0 108.6 28 -1.2 44 -2.8 0 0.0 0 0.0 9 30
32 A 32 ASP D E E AA - 43 0 -87.8 145.5 179.8 -171.2 21.7 134.5 0 0.0 0 0.0 0 0.0 0 0.0 9 25
33 A 33 VAL V E E A* - 0 0 -123.9 27.6 179.6 -72.1 58.6 92.1 42 -3.0 0 0.0 0 0.0 0 0.0 8 26
34 A 34 GLY G E E A* - 0 0 93.0 147.4 -174.6 -60.6 65.9 80.5 0 0.0 42 -1.7 0 0.0 0 0.0 6 21
35 A 35 MET M E E AA - 41 0 -63.5 151.4 173.0 -141.6 43.2 96.8 0 0.0 0 0.0 0 0.0 0 0.0 9 20
36 A 36 GLY G e - 0 0 -95.6 -170.0 -177.8 -98.4 28.2 106.1 40 -2.0 0 0.0 0 0.0 0 0.0 9 22
37 A 37 LYS K S S S+ 0 0 -78.3 -85.5 -179.6 16.3 110.1 15.2 0 0.0 39 -0.7 0 0.0 0 0.0 6 17
38 A 38 ASP D S S S+ 0 0 -83.1 39.8 -179.2 45.6 129.0 95.5 0 0.0 0 0.0 0 0.0 0 0.0 4 20
39 A 39 GLY G S S S- 0 0 -162.4 -175.3 -177.6 -69.6 86.8 159.0 37 -0.7 0 0.0 0 0.0 0 0.0 7 21
40 A 40 THR T S e S- 0 0 -70.0 178.7 165.2 -55.9 72.9 85.0 0 0.0 36 -2.0 0 0.0 0 0.0 7 22
41 A 41 PRO P E E AA - 35 0 -50.2 154.8 176.0 -113.2 63.8 105.1 0 0.0 0 0.0 0 0.0 0 0.0 9 23
42 A 42 THR T E E A* - 0 0 -94.7 142.5 175.4 -129.5 22.2 142.6 34 -1.7 33 -3.0 0 0.0 0 0.0 11 36
43 A 43 LYS K E E >AA > T - 32 0 -87.1 146.6 179.1 -122.3 18.6 130.0 0 0.0 47 -1.8 0 0.0 46 -0.8 12 41
44 A 44 ALA A H H > 3 TS+ 0 0 -54.7 -36.3 -178.7 57.5 112.9 29.4 31 -2.8 48 -2.2 0 0.0 0 0.0 12 41
45 A 45 ALA A H H > 3 TS+ 0 0 -67.7 -30.0 177.1 52.4 104.2 33.3 29 -2.1 49 -1.8 0 0.0 0 0.0 15 52
46 A 46 ASP D H H > < TS+ 0 0 -70.2 -45.6 -176.2 46.5 109.6 19.9 43 -0.8 50 -3.2 0 0.0 0 0.0 11 60
47 A 47 ARG R H H X TS+ 0 0 -67.5 -35.9 179.7 51.8 111.7 22.1 43 -1.8 51 -3.4 0 0.0 0 0.0 9 50
48 A 48 VAL V H H X TS+ 0 0 -67.1 -40.0 178.7 41.8 114.3 17.8 44 -2.2 52 -2.0 0 0.0 0 0.0 11 49
49 A 49 ALA A H H X TS+ 0 0 -68.2 -40.2 -179.9 51.2 116.2 20.5 45 -1.8 53 -2.4 0 0.0 0 0.0 13 59
50 A 50 GLU E H H X TS+ 0 0 -62.9 -45.9 178.9 48.4 109.6 15.7 46 -3.2 54 -2.4 0 0.0 0 0.0 10 56
51 A 51 ASP D H H X TS+ 0 0 -60.1 -40.6 -178.8 47.1 114.1 22.2 47 -3.4 55 -1.9 0 0.0 0 0.0 8 41
52 A 52 ALA A H H X TS+ 0 0 -67.6 -37.2 -177.0 45.4 114.2 30.2 48 -2.0 56 -0.8 0 0.0 0 0.0 12 44
53 A 53 ALA A H H X > TS+ 0 0 -74.9 -45.9 179.3 47.8 113.9 19.6 49 -2.4 57 -2.8 0 0.0 56 -0.5 13 56
54 A 54 LEU L H H X 3 TS+ 0 0 -63.2 -40.0 -177.1 62.8 102.0 24.6 50 -2.4 58 -2.8 0 0.0 0 0.0 8 48
55 A 55 GLU E H H < 3 TS+ 0 0 -60.8 -26.9 173.2 33.6 115.6 31.6 51 -1.9 0 0.0 0 0.0 0 0.0 8 35
56 A 56 ILE I H H < X TS+ 0 0 -86.3 -45.7 -170.0 47.3 120.8 25.1 52 -0.8 59 -0.9 53 -0.5 0 0.0 11 39
57 A 57 LEU L H H < > TS+ 0 0 -66.4 -41.2 -173.3 59.4 103.5 28.2 53 -2.8 60 -2.5 0 0.0 0 0.0 11 50
58 A 58 ARG R T h < 3 TS+ 0 0 -68.4 -16.9 172.3 70.1 91.7 47.2 54 -2.8 0 0.0 0 0.0 0 0.0 11 38
59 A 59 LYS K T T < TS+ 0 0 -70.9 -10.7 179.8 78.9 90.8 51.5 56 -0.9 0 0.0 0 0.0 0 0.0 6 28
60 A 60 GLU E S t < TS- 0 0 -97.0 159.8 179.5 -101.9 98.9 129.3 57 -2.5 62 -2.0 0 0.0 0 0.0 6 37
61 A 61 ARG R S e S+ 0 0 -78.1 76.3 -175.6 112.5 81.2 120.1 0 0.0 77 -0.6 0 0.0 0 0.0 9 31
62 A 62 VAL V E E Bb - 77 0 -140.2 162.8 163.5 -120.9 69.8 156.0 60 -2.0 75 -1.0 0 0.0 64 -0.6 13 44
63 A 63 THR T E E Bb - 78 0 -102.3 115.1 178.3 -158.7 36.8 167.4 77 -2.6 79 -2.8 0 0.0 0 0.0 13 45
64 A 64 VAL V E E BbC - 79 72 -93.9 141.8 170.7 -167.3 7.8 140.3 72 -2.6 72 -3.6 62 -0.6 0 0.0 13 59
65 A 65 VAL V E E BbC + 80 71 -129.8 129.6 175.9 164.9 12.9 175.1 79 -2.1 81 -2.6 0 0.0 0 0.0 15 57
66 A 66 THR T E E >B C T - 0 70 -137.5 158.5 -178.6 -120.8 44.0 158.6 70 -1.4 70 -1.9 0 0.0 0 0.0 11 58
67 A 67 GLU E T T 4 TS+ 0 0 -61.7 -46.8 -176.5 39.8 114.0 25.0 0 0.0 0 0.0 0 0.0 0 0.0 7 53
68 A 68 GLU E T T 4 TS+ 0 0 -79.4 -25.5 -173.5 30.4 126.9 46.7 0 0.0 0 0.0 0 0.0 0 0.0 7 48
69 A 69 SER S T T 4 TS- 0 0 -118.6 -6.0 -177.7 -150.4 89.0 57.6 0 0.0 0 0.0 0 0.0 0 0.0 7 44
70 A 70 GLY G E E T + 0 0 101.0 37.2 -178.5 160.4 63.7 43.3 84 -0.6 90 -2.3 0 0.0 0 0.0 12 58
87 A 87 THR T H H > TS+ 0 0 -60.7 -37.4 176.2 60.9 71.8 28.7 0 0.0 91 -2.3 0 0.0 0 0.0 11 58
88 A 88 PHE F H H > TS+ 0 0 -52.9 -48.8 179.2 41.5 109.9 20.7 0 0.0 92 -0.6 0 0.0 0 0.0 7 43
89 A 89 ASN N H H 4 >>TS+ 0 0 -64.6 -41.1 -173.0 56.6 111.5 21.4 0 0.0 94 -2.8 0 0.0 92 -1.2 12 41
90 A 90 ALA A H H < >5TS+ 0 0 -63.3 -37.0 -178.6 50.0 105.5 30.6 86 -2.3 93 -0.8 0 0.0 0 0.0 14 53
91 A 91 THR T H H < 35TS+ 0 0 -77.9 -10.4 179.2 43.1 115.9 55.9 87 -2.3 0 0.0 0 0.0 0 0.0 12 41
92 A 92 ARG R T h < <5TS- 0 0 -118.0 12.7 177.9 -110.2 115.3 78.2 89 -1.2 0 0.0 88 -0.6 0 0.0 8 32
93 A 93 GLY G T T <5T + 0 0 65.1 29.8 172.8 152.3 63.6 37.8 90 -0.8 0 0.0 0 0.0 0 0.0 7 34
94 A 94 ILE I t TS- 227 0 -97.0 146.2 178.7 -129.5 79.9 137.9 0 0.0 111 -1.7 0 0.0 0 0.0 12 45
109 A 109 LEU L G T > TS+ 0 0 -58.4 -32.3 -177.5 71.3 102.5 35.1 226 -2.5 112 -2.2 0 0.0 0 0.0 14 57
110 A 110 LYS K G T 3 TS+ 0 0 -63.3 -16.7 -179.9 54.1 94.9 44.6 224 -2.6 0 0.0 0 0.0 0 0.0 9 42
111 A 111 ASP D G e < TS+ 0 0 -97.1 6.2 174.7 137.1 78.2 71.5 108 -1.7 105 -1.8 0 0.0 0 0.0 10 40
112 A 112 ALA A E E BE < T + 104 0 -47.9 137.9 176.7 172.1 23.9 101.3 109 -2.2 0 0.0 0 0.0 0 0.0 13 59
113 A 113 PHE F E E B* + 0 0 -129.3 -6.1 178.8 25.3 64.0 66.1 103 -2.6 0 0.0 0 0.0 0 0.0 12 49
114 A 114 PHE F E E BE - 103 0 -157.3 142.8 173.0 -173.8 55.3 168.6 103 -1.4 103 -2.2 0 0.0 0 0.0 15 57
115 A 115 GLY G E E BEF - 102 128 -139.4 147.0 -172.2 -180.0 8.3 175.0 128 -1.4 128 -2.3 0 0.0 0 0.0 17 74
116 A 116 TYR Y E E BEF + 101 127 -152.3 132.6 180.0 177.1 9.7 173.1 101 -2.1 101 -2.6 0 0.0 0 0.0 16 83
117 A 117 VAL V E E BEF - 100 126 -141.8 119.4 -177.7 -172.8 8.4 163.4 126 -2.6 126 -2.7 0 0.0 0 0.0 16 74
118 A 118 TYR Y E E BEF - 99 125 -119.6 123.1 178.9 -134.2 22.9 166.7 99 -2.1 99 -1.9 0 0.0 120 -0.7 13 69
119 A 119 ASN N E E >BE T - 98 0 -76.8 112.8 -174.0 -162.1 13.9 130.4 124 -2.5 123 -2.2 0 0.0 0 0.0 13 58
120 A 120 LEU L T e 4 TS+ 0 0 -72.0 -17.7 179.9 54.3 87.2 45.5 97 -2.2 0 0.0 118 -0.7 0 0.0 14 61
121 A 121 ALA A T T 4 TS+ 0 0 -80.6 -40.9 -172.1 19.2 123.9 28.7 97 -0.9 0 0.0 0 0.0 0 0.0 9 49
122 A 122 THR T T T 4 TS- 0 0 -111.3 -8.0 -173.3 -120.2 94.9 61.0 0 0.0 0 0.0 0 0.0 0 0.0 6 35
123 A 123 GLY G t < T + 0 0 70.6 11.3 176.3 156.6 56.7 55.2 119 -2.2 0 0.0 0 0.0 0 0.0 7 38
124 A 124 ASP D e - 0 0 -69.9 137.1 -178.2 -151.0 29.7 124.0 0 0.0 119 -2.5 0 0.0 126 -0.5 9 43
125 A 125 GLU E E E BF + 118 0 -117.1 115.6 176.7 179.2 16.3 162.4 0 0.0 136 -3.3 0 0.0 0 0.0 12 55
126 A 126 TYR Y E E BFG + 117 135 -110.6 135.9 178.4 152.3 15.2 157.1 117 -2.7 117 -2.6 124 -0.5 0 0.0 13 68
127 A 127 TYR Y E E BFG - 116 134 -156.2 159.3 175.4 -157.6 22.9 172.0 134 -1.7 134 -3.0 0 0.0 0 0.0 12 67
128 A 128 ALA A E E BFG + 115 133 -143.0 144.5 174.8 153.3 18.2 175.5 115 -2.3 115 -1.4 0 0.0 0 0.0 14 63
129 A 129 ASP D E E B G> T - 0 132 -145.5 -162.3 -175.4 -62.9 64.7 135.4 132 -2.5 132 -1.7 0 0.0 0 0.0 12 52
130 A 130 SER S T T 3 TS+ 0 0 -64.6 -18.2 -177.1 58.1 129.5 47.8 0 0.0 0 0.0 0 0.0 0 0.0 7 34
131 A 131 SER S T T 3 TS- 0 0 -89.8 -6.8 -178.5 -95.6 118.1 54.6 0 0.0 0 0.0 0 0.0 0 0.0 5 31
132 A 132 GLY G E E BG < T - 129 0 127.8 -163.6 -170.9 -43.2 51.2 149.5 129 -1.7 129 -2.5 0 0.0 0 0.0 10 39
133 A 133 ALA A E E BGH - 128 140 -114.6 141.6 -175.8 -165.9 49.5 146.9 140 -0.5 140 -2.4 0 0.0 0 0.0 15 49
134 A 134 TYR Y E E BGH - 127 139 -135.4 151.8 167.9 -165.0 22.1 161.4 127 -3.0 127 -1.7 0 0.0 0 0.0 12 49
135 A 135 ARG R E E BGH> TS- 126 138 -128.1 113.8 -178.7 -22.8 89.3 163.2 138 -2.3 138 -1.1 0 0.0 0 0.0 12 45
136 A 136 ASN N T e 3 TS- 0 0 50.9 49.7 178.6 -47.2 130.0 26.2 125 -3.3 0 0.0 0 0.0 0 0.0 7 33
137 A 137 GLY G T T 3 TS+ 0 0 73.5 11.2 179.0 109.6 117.7 55.9 0 0.0 0 0.0 0 0.0 0 0.0 6 28
138 A 138 GLU E E E BH < TS- 135 0 -123.7 128.0 -175.0 -112.2 73.0 165.6 135 -1.1 135 -2.3 0 0.0 0 0.0 6 25
139 A 139 ARG R E E BH - 134 0 -57.1 141.8 179.6 -164.5 36.8 98.4 0 0.0 0 0.0 0 0.0 0 0.0 8 33
140 A 140 ILE I E E BH - 133 0 -123.8 164.9 175.1 -171.5 10.8 146.0 133 -2.4 133 -0.5 0 0.0 0 0.0 12 43
141 A 141 GLU E - 0 0 -152.1 151.1 177.5 -98.9 31.2 169.4 0 0.0 0 0.0 0 0.0 0 0.0 11 45
142 A 142 VAL V - 0 0 -68.0 158.8 -178.4 -97.3 48.3 105.2 211 -2.1 0 0.0 0 0.0 0 0.0 15 51
143 A 143 SER S - 0 0 -73.2 164.3 178.4 -129.3 20.3 104.5 0 0.0 0 0.0 0 0.0 0 0.0 10 42
144 A 144 ASP D + 0 0 -101.6 24.4 178.2 147.9 51.8 83.4 0 0.0 0 0.0 0 0.0 0 0.0 7 35
145 A 145 ALA A + 0 0 -55.5 134.5 177.2 176.2 19.1 109.3 0 0.0 0 0.0 0 0.0 0 0.0 9 37
146 A 146 GLU E + 0 0 -120.6 -3.3 179.7 85.6 48.2 61.1 0 0.0 0 0.0 0 0.0 0 0.0 7 33
147 A 147 GLU E S S S- 0 0 -100.2 151.3 178.4 -128.9 75.0 136.0 0 0.0 0 0.0 0 0.0 0 0.0 6 29
148 A 148 LEU L S S S+ 0 0 -65.6 -24.7 173.5 85.4 97.1 44.7 0 0.0 150 -2.3 0 0.0 0 0.0 10 38
149 A 149 TYR Y S S S+ 0 0 -75.4 78.7 -172.6 126.4 76.5 124.3 0 0.0 0 0.0 0 0.0 0 0.0 7 31
150 A 150 CYS C S e S- 0 0 -132.2 178.4 177.7 -86.8 71.9 135.6 148 -2.3 165 -1.8 0 0.0 164 -1.5 11 37
151 A 151 ASN N E E Ci - 165 0 -93.2 108.7 -175.8 -178.2 54.9 147.6 0 0.0 185 -3.1 0 0.0 186 -1.1 11 44
152 A 152 ALA A E E Cij - 166 186 -118.5 137.5 161.4 -152.9 31.7 155.2 165 -2.6 167 -2.0 0 0.0 154 -0.5 14 58
153 A 153 ILE I E E Cij + 167 187 -88.1 129.1 -178.1 176.6 35.6 149.2 186 -2.0 188 -2.2 0 0.0 0 0.0 12 58
154 A 154 ILE I E E C j - 0 188 -149.6 126.3 171.8 -137.4 33.6 156.4 167 -2.0 156 -0.6 152 -0.5 0 0.0 12 59
155 A 155 TYR Y E E C j S- 0 189 -104.7 108.9 -13.1 -4.6 90.0 163.1 188 -2.8 190 -2.8 0 0.0 191 -0.7 9 48
156 A 156 TYR Y - 0 0 -126.1 151.4 174.2 -146.2 58.9 47.1 154 -0.6 0 0.0 0 0.0 0 0.0 7 38
157 A 157 PRO P + 0 0 -63.6 133.9 -172.7 167.3 27.7 119.8 0 0.0 0 0.0 0 0.0 0 0.0 8 33
158 A 158 ASP D + 0 0 -133.1 -5.7 175.1 6.3 57.5 74.1 0 0.0 0 0.0 0 0.0 0 0.0 4 23
159 A 159 ARG R S S S- 0 0 -158.3 -176.2 169.0 -49.1 102.0 157.7 0 0.0 0 0.0 0 0.0 0 0.0 4 18
160 A 160 LYS K - 0 0 -63.3 133.9 179.3 -173.8 62.2 122.8 0 0.0 0 0.0 0 0.0 0 0.0 5 18
161 A 161 PHE F - 0 0 -129.5 156.8 -177.0 -128.8 31.0 152.9 0 0.0 0 0.0 0 0.0 0 0.0 5 30
162 A 162 PRO P + 0 0 -92.2 12.1 -174.3 131.1 60.6 76.7 0 0.0 0 0.0 0 0.0 0 0.0 6 32
163 A 163 PHE F - 0 0 -73.1 151.5 171.9 -139.0 58.3 106.4 0 0.0 0 0.0 0 0.0 0 0.0 10 35
164 A 164 LYS K S S S+ 0 0 -71.5 -39.8 170.0 1.4 90.6 34.5 150 -1.5 0 0.0 0 0.0 0 0.0 9 25
165 A 165 ARG R E E Ci - 151 0 -145.3 148.2 169.0 -156.9 61.9 168.5 150 -1.8 152 -2.6 0 0.0 0 0.0 7 29
166 A 166 MET M E E Ci + 152 0 -121.6 132.8 -178.1 177.4 20.0 172.2 0 0.0 0 0.0 0 0.0 0 0.0 10 34
167 A 167 ARG R E E Ci - 153 0 -134.4 153.7 179.1 -171.5 18.7 161.7 152 -2.0 154 -2.0 0 0.0 0 0.0 7 36
168 A 168 ILE I + 0 0 -144.2 104.4 -173.5 170.8 9.6 149.2 0 0.0 0 0.0 0 0.0 0 0.0 7 41
169 A 169 PHE F - 0 0 -98.3 -15.3 176.2 -119.2 43.8 49.4 0 0.0 0 0.0 0 0.0 0 0.0 7 44
170 A 170 GLY G S S S+ 0 0 90.3 22.4 175.6 84.1 86.7 43.5 0 0.0 0 0.0 0 0.0 0 0.0 9 46
171 A 171 SER S h > T - 0 0 -154.4 84.5 -172.7 -174.7 50.1 127.3 0 0.0 175 -2.6 0 0.0 0 0.0 11 60
172 A 172 ALA A H H > TS+ 0 0 -55.8 -37.2 179.7 58.6 83.5 32.7 0 0.0 176 -3.0 0 0.0 0 0.0 13 72
173 A 173 ALA A H H > TS+ 0 0 -58.8 -45.2 178.2 38.5 114.6 17.9 0 0.0 177 -0.7 0 0.0 0 0.0 15 73
174 A 174 THR T H H > TS+ 0 0 -68.7 -37.4 -172.3 54.9 114.2 28.7 0 0.0 178 -1.9 0 0.0 0 0.0 14 77
175 A 175 GLU E H H X TS+ 0 0 -70.2 -34.1 174.2 54.7 103.1 29.7 171 -2.6 179 -1.5 0 0.0 0 0.0 12 71
176 A 176 LEU L H H X TS+ 0 0 -65.4 -26.1 176.7 51.1 108.8 36.4 172 -3.0 180 -2.0 0 0.0 0 0.0 13 81
177 A 177 CYS C H H X TS+ 0 0 -80.2 -33.3 170.2 56.5 102.7 32.9 173 -0.7 181 -1.8 0 0.0 0 0.0 13 79
178 A 178 PHE F H H < >TS+ 0 0 -59.8 -33.2 177.7 44.5 112.2 35.5 174 -1.9 184 -1.7 0 0.0 183 -1.0 10 67
179 A 179 PHE F H H < >5TS+ 0 0 -74.0 -43.2 -178.0 59.4 108.3 26.9 175 -1.5 182 -1.3 0 0.0 0 0.0 15 66
180 A 180 ALA A H H < 35TS+ 0 0 -55.6 -37.5 -173.8 43.6 107.6 38.1 176 -2.0 0 0.0 0 0.0 0 0.0 17 64
181 A 181 ASP D T h < 35TS- 0 0 -99.7 7.2 173.3 -106.2 117.1 63.0 177 -1.8 0 0.0 0 0.0 0 0.0 14 54
182 A 182 GLY G T T <5TS+ 0 0 91.8 -1.7 176.6 121.2 86.1 67.2 179 -1.3 0 0.0 0 0.0 0 0.0 11 45
183 A 183 SER S S t > T - 0 0 -104.3 154.0 179.2 -117.6 23.4 132.3 0 0.0 201 -1.4 0 0.0 200 -1.2 10 59
198 A 198 ILE I H H > 3 TS+ 0 0 -58.4 -26.4 -179.3 64.5 112.2 34.4 0 0.0 202 -2.2 0 0.0 0 0.0 14 66
199 A 199 TYR Y H H 4 3 TS+ 0 0 -66.2 -29.3 -179.8 34.7 111.5 34.2 0 0.0 0 0.0 0 0.0 0 0.0 15 71
200 A 200 ASP D H H 4 < TS+ 0 0 -99.4 -12.9 179.5 43.1 123.8 52.5 197 -1.2 0 0.0 0 0.0 0 0.0 14 69
201 A 201 ALA A H H X TS+ 0 0 -95.0 -34.9 -160.6 73.6 95.4 37.9 197 -1.4 205 -2.7 0 0.0 0 0.0 12 84
202 A 202 ALA A H H X TS+ 0 0 -62.5 -56.4 179.9 38.2 99.4 24.3 198 -2.2 206 -2.4 0 0.0 0 0.0 14 84
203 A 203 ALA A H H > TS+ 0 0 -60.5 -42.4 -177.6 50.7 117.7 21.2 0 0.0 207 -2.9 0 0.0 0 0.0 17 82
204 A 204 GLY G H H > TS+ 0 0 -63.8 -35.9 177.6 49.5 111.2 29.7 0 0.0 208 -2.6 0 0.0 0 0.0 19 86
205 A 205 VAL V H H X TS+ 0 0 -67.3 -43.1 -179.9 49.2 111.3 25.5 201 -2.7 209 -2.1 0 0.0 0 0.0 10 78
206 A 206 PHE F H H X TS+ 0 0 -61.8 -48.3 -179.9 44.1 115.0 24.4 202 -2.4 210 -2.0 0 0.0 0 0.0 13 75
207 A 207 ILE I H H X TS+ 0 0 -63.7 -47.4 -177.3 51.0 112.4 18.5 203 -2.9 211 -1.9 0 0.0 0 0.0 17 75
208 A 208 ALA A H H < >TS+ 0 0 -62.3 -33.8 178.4 49.8 110.6 27.2 204 -2.6 213 -2.6 0 0.0 0 0.0 19 71
209 A 209 GLU E H H < >5TS+ 0 0 -70.0 -40.8 178.0 51.8 108.4 25.2 205 -2.1 212 -1.7 0 0.0 0 0.0 11 62
210 A 210 LYS K H H < 35TS+ 0 0 -62.7 -29.1 176.7 57.7 105.3 37.8 206 -2.0 0 0.0 0 0.0 0 0.0 12 51
211 A 211 ALA A T h < 35TS- 0 0 -79.7 -1.9 176.2 -93.1 131.8 66.4 207 -1.9 142 -2.1 0 0.0 0 0.0 13 50
212 A 212 GLY G T T <5TS+ 0 0 105.4 7.4 -178.8 137.4 79.2 60.1 209 -1.7 0 0.0 0 0.0 0 0.0 10 48
213 A 213 GLY G t T - 0 0 -69.4 176.7 -174.1 -84.4 64.1 102.3 221 -2.2 220 -1.6 0 0.0 0 0.0 12 47
218 A 218 LEU L T T 3 TS+ 0 0 -61.6 -30.6 -177.8 50.7 129.8 38.7 0 0.0 0 0.0 0 0.0 0 0.0 10 39
219 A 219 ASP D T T 3 TS- 0 0 -87.8 -2.0 178.4 -102.0 122.4 60.5 0 0.0 0 0.0 0 0.0 0 0.0 6 28
220 A 220 GLY G S t < TS+ 0 0 97.3 -0.8 178.2 149.8 72.4 65.8 217 -1.6 0 0.0 0 0.0 0 0.0 8 36
221 A 221 GLU E - 0 0 -66.0 142.8 175.9 -103.2 51.5 111.8 0 0.0 217 -2.2 0 0.0 0 0.0 7 26
222 A 222 SER S - 0 0 -61.2 148.8 177.3 -149.5 16.4 105.5 0 0.0 0 0.0 0 0.0 0 0.0 8 35
223 A 223 LEU L t > T + 0 0 -100.6 4.8 -176.7 106.2 69.6 74.7 0 0.0 226 -1.6 0 0.0 0 0.0 10 47
224 A 224 GLY G T T 3 TS+ 0 0 -57.4 -26.5 -175.0 55.1 76.2 40.0 0 0.0 110 -2.6 0 0.0 0 0.0 8 42
225 A 225 ASN N T T 3 TS+ 0 0 -88.4 -9.4 177.0 115.1 77.0 54.6 0 0.0 0 0.0 0 0.0 0 0.0 8 33
226 A 226 LYS K t < T - 0 0 -61.5 136.9 -174.9 -141.6 59.9 111.7 223 -1.6 109 -2.5 0 0.0 0 0.0 12 44
227 A 227 LYS K B B A - 108 0 -106.4 150.2 177.9 -144.7 16.0 137.7 230 -0.6 0 0.0 0 0.0 0 0.0 11 46
228 A 228 PHE F S S S+ 0 0 -75.9 -28.0 -172.7 33.8 104.0 36.9 107 -3.0 0 0.0 0 0.0 0 0.0 14 57
229 A 229 ASP D S S S+ 0 0 -111.9 -3.1 173.2 51.1 117.2 64.2 0 0.0 0 0.0 0 0.0 0 0.0 8 47
230 A 230 MET M S S S- 0 0 -131.8 81.3 -155.2 -156.3 93.4 134.9 0 0.0 227 -0.6 0 0.0 0 0.0 6 31
231 A 231 GLN Q + 0 0 -83.7 143.4 172.4 179.6 26.0 101.3 0 0.0 0 0.0 0 0.0 0 0.0 9 39
232 A 232 GLU E - 0 0 -127.5 141.2 169.1 -117.2 33.3 173.2 0 0.0 0 0.0 0 0.0 0 0.0 8 38
233 A 233 ARG R - 0 0 -72.3 150.2 -175.9 -137.3 42.4 123.2 0 0.0 0 0.0 0 0.0 0 0.0 9 37
234 A 234 LEU L B B B - 196 0 -114.1 155.1 159.5 -161.4 25.4 137.9 196 -2.7 196 -0.7 0 0.0 0 0.0 11 48
235 A 235 ASN N - 0 0 -116.2 150.0 -173.5 -166.3 28.7 159.6 0 0.0 0 0.0 0 0.0 0 0.0 12 51
236 A 236 ILE I E E CK - 189 0 -143.4 139.6 165.4 -168.6 25.2 176.4 189 -1.5 189 -2.9 0 0.0 0 0.0 12 67
237 A 237 VAL V E E CKL + 188 216 -122.2 120.3 -179.0 176.5 22.4 174.6 216 -2.5 216 -2.2 0 0.0 0 0.0 17 64
238 A 238 ALA A E E CKL + 187 215 -130.3 127.7 -176.4 119.7 17.8 173.1 187 -2.4 187 -1.8 0 0.0 0 0.0 12 73
239 A 239 ALA A E E CKL - 186 214 -168.3 171.4 174.5 -68.3 61.8 166.7 214 -2.3 214 -3.0 0 0.0 0 0.0 15 64
240 A 240 ASN N e > T - 0 0 -69.2 171.0 -179.5 -95.0 58.6 105.9 185 -0.6 244 -2.4 0 0.0 0 0.0 16 51
241 A 241 GLU E T T 4 TS+ 0 0 -55.4 -33.6 -178.8 46.2 122.5 39.4 0 0.0 0 0.0 0 0.0 0 0.0 8 36
242 A 242 LYS K T T 4 TS+ 0 0 -79.6 -42.7 -174.3 39.0 118.2 20.1 0 0.0 0 0.0 0 0.0 0 0.0 10 29
243 A 243 LEU L T h > TS+ 0 0 -79.7 -27.0 -174.3 76.4 98.8 42.1 0 0.0 247 -1.5 0 0.0 0 0.0 12 40
244 A 244 HIS H H H X > TS+ 0 0 -57.1 -53.7 -178.2 48.6 92.8 19.5 240 -2.4 248 -2.3 0 0.0 247 -0.7 12 52
245 A 245 PRO P H H > 3 TS+ 0 0 -57.6 -31.6 179.9 54.4 109.6 32.5 0 0.0 249 -1.6 0 0.0 0 0.0 8 35
246 A 246 LYS K H H > 3 TS+ 0 0 -70.1 -33.0 179.7 49.4 107.9 32.8 0 0.0 250 -2.6 0 0.0 0 0.0 9 36
247 A 247 LEU L H H X < TS+ 0 0 -72.8 -41.7 171.5 55.5 106.7 31.0 243 -1.5 251 -2.4 244 -0.7 0 0.0 10 50
248 A 248 LEU L H H X TS+ 0 0 -53.8 -42.6 -176.1 43.1 112.5 20.5 244 -2.3 252 -0.5 0 0.0 0 0.0 12 38
249 A 249 GLU E H H < > TS+ 0 0 -73.7 -44.2 176.8 52.2 113.7 18.0 245 -1.6 252 -0.9 0 0.0 0 0.0 7 28
250 A 250 LEU L H H < 3 TS+ 0 0 -50.5 -67.5 -171.1 55.0 102.5 13.3 246 -2.6 0 0.0 0 0.0 0 0.0 6 36
251 A 251 ILE I H H < 3 T 0 0 -55.9 -11.0 176.1 999.9 999.9 54.9 247 -2.4 0 0.0 0 0.0 0 0.0 6 40
252 A 252 LYS K h < < T 0 0 -55.8 999.9 999.9 999.9 999.9 8.2 249 -0.9 0 0.0 248 -0.5 0 0.0 4 27
1lbvA.pdb
1LBV HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand HHHHHHHHHHHHHHHHHHHHTS HHHHT EEEE SSSSEEEHHHHHHHHHHHHHHTTSSEEEEETTTEEE SEEEEEEEEE HHHHHTT S EEE Kabs/Sand
chirality -+++++++++++++++++++++--+++++------++-----++++++++++++++++-+---+-++-----+-+----+-+-+++++++-+-+++--+ chirality
bends SSSSSSSSSSSSSSSSSSSSSS SSSSS SSSS SSSSSSSSSSSSSSSSSS SSS SS S S SSSSSS S bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTT TTTTT TTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33<>33X33< >33< >33X>3<< >>3<< 3-turns
bridge-2 CCC DDDDD**D EEE bridge-2
bridge-1 A**A A*A bbbb CCC bbbb D*D bridge-1
sheets AAAA AAA BBBBB BBB BBBBBBBBB BBB sheets
4-turns >>>>XXXXXXXXXXXXXX<<<< >>44<< >>>>XXXXXXXX<<<< >444< >>>4<<< 4-turns
summary hHHHHHHHHHHHHHHHHHHHHhthHHHHheEEEEeSSSeEEEHHHHHHHHHHHHHHhTteEEEEETTTEEE SEEEEEEEEEhHHHHHhTtS eEEE summary
sequence MDERDALRISREIAGEVRKAIASMPLRERVKDVGMGKDGTPTKAADRVAEDAALEILRKERVTVVTEESGVLGEGDVFVALDPLDGTFNATRGIPVYSVS sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEESSSBGGGEEEEEEEETTT EEEEETTEEEETTEEE SSSSEEEEE S SEEE S HHHHHHHHHTTSSSEEEE SS B HHH Kabs/Sand
chirality --+-+-+-+++++--+---++-+-++-+-+------+------+++-++---+---++---+-+-+-+-+-+++++++++-++-+--+++-+-++--+++ chirality
bends SSSSSSS SSS SS SSSS SSSS S S S S SSSSSSSSSSSSSS SS SSS bends
turns TTTTT TTTTT TTTT TTTT TTTTTTTTTTTTT TTTT turns
5-turns >5555< 5-turns
3-turns >>3<< >33< >33< >33< >33< 3-turns
bridge-2 EEEE FFFF GGGG HHH jjjj KKKK bridge-2
bridge-1 DDDD A E*EEEEEE FFFF GGGG HHH iii iii jjjj B bridge-1
sheets BBBB BBBBBBBB BBBBB BBBB BBB CCCCC CCC CCCC sheets
4-turns >444< >>>>XXX<<<< >>44 4-turns
summary EEEEeSSBTTeEEEEEEEEeTTteEEEEETTEEEEeTEEE SSSeEEEEE S SEEE ShHHHHHHHHHhTtSeEEEEe SS BhHHH summary
sequence LCFSYSDKLKDAFFGYVYNLATGDEYYADSSGAYRNGERIEVSDAEELYCNAIIYYPDRKFPFKRMRIFGSAATELCFFADGSFDCFLDIRPGKMLRIYD sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHHHHHTT EEE TTS TT BSSS B EEEE TTTHHHHHHHH Kabs/Sand
chirality ++++++++++-+--+--+-+--+++--++-+-----++--++++++++++ chirality
bends SSSSSSSSSSSS SSS SS SSS SSSSSSSSSS bends
turns TTTTTTTTTTTTT TTTT TTTT TTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< >33< 3-turns
bridge-2 LLL bridge-2
bridge-1 LLL A B KKKK bridge-1
sheets CCC CCCC sheets
4-turns XX>>XXX<<<< >44>X>>XX<<<< 4-turns
summary HHHHHHHHHHhTtEEEtTTt tTTtBSSS B EEEEeTThHHHHHHHHh summary
sequence AAAGVFIAEKAGGKVTELDGESLGNKKFDMQERLNIVAANEKLHPKLLELIK sequence
210 220 230 240 250