Secondary structure calculation program - copyright by David Keith Smith, 1989
1dcuA.pdb
1DCU HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 330
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 12 LYS K 0 0 999.9 175.0 -176.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 6
2 A 13 ARG R - 0 0 -133.7 -170.9 176.1 -42.0 999.9 137.0 0 0.0 0 0.0 0 0.0 0 0.0 3 6
3 A 14 SER S S S S- 0 0 -19.8 -63.1 179.7 -101.3 91.1 51.4 0 0.0 0 0.0 0 0.0 0 0.0 4 6
4 A 15 GLY G - 0 0 144.1 163.8 178.9 -165.8 37.3 130.7 0 0.0 0 0.0 0 0.0 0 0.0 5 7
5 A 16 TYR Y - 0 0 -168.9 161.8 178.5 -103.6 26.9 166.8 0 0.0 7 -0.5 0 0.0 0 0.0 4 12
6 A 17 GLU E - 0 0 -106.4 123.5 179.6 -168.2 23.1 142.6 0 0.0 8 -0.6 0 0.0 0 0.0 4 18
7 A 18 ILE I - 0 0 -108.0 111.7 179.2 -168.5 7.6 162.3 5 -0.5 9 -0.6 0 0.0 0 0.0 6 29
8 A 19 ILE I - 0 0 -103.0 113.2 173.6 -149.3 10.1 163.2 6 -0.6 193 -3.0 0 0.0 0 0.0 8 29
9 A 20 THR T B h > A T - 192 0 -78.3 163.8 -176.7 -111.8 26.2 119.1 7 -0.6 13 -3.4 0 0.0 0 0.0 10 39
10 A 21 LEU L H H > TS+ 0 0 -60.1 -40.6 178.7 55.0 118.2 23.7 191 -1.9 14 -1.9 0 0.0 0 0.0 12 51
11 A 22 THR T H H > > TS+ 0 0 -59.2 -54.0 177.8 42.2 110.8 12.9 0 0.0 15 -2.5 0 0.0 14 -0.7 7 42
12 A 23 SER S H H > 3 TS+ 0 0 -57.9 -44.4 -175.2 54.9 113.1 25.9 0 0.0 16 -2.5 0 0.0 0 0.0 8 31
13 A 24 TRP W H H X 3 TS+ 0 0 -60.2 -34.1 -178.1 45.9 109.6 40.0 9 -3.4 17 -0.8 0 0.0 0 0.0 10 47
14 A 25 LEU L H H X < TS+ 0 0 -75.0 -37.8 174.1 53.7 110.4 37.3 10 -1.9 18 -2.5 11 -0.7 0 0.0 11 48
15 A 26 LEU L H H X TS+ 0 0 -66.6 -33.0 169.4 52.1 107.2 19.8 11 -2.5 19 -2.5 0 0.0 0 0.0 9 28
16 A 27 GLN Q H H X TS+ 0 0 -62.5 -41.7 -174.8 49.5 109.4 34.0 12 -2.5 20 -0.6 0 0.0 0 0.0 8 30
17 A 28 GLN Q H H < >>TS+ 0 0 -69.2 -38.5 174.1 48.3 111.5 21.5 13 -0.8 22 -2.0 0 0.0 20 -0.8 10 37
18 A 29 GLU E H H < >5TS+ 0 0 -63.4 -44.6 178.5 55.7 107.8 25.9 14 -2.5 21 -2.2 0 0.0 0 0.0 12 27
19 A 30 GLN Q H H < 35TS+ 0 0 -60.2 -21.8 -178.6 48.6 107.5 51.0 15 -2.5 0 0.0 0 0.0 0 0.0 7 18
20 A 31 LYS K T h < <5TS- 0 0 -96.6 -7.1 -177.0 -122.3 116.3 75.7 17 -0.8 0 0.0 16 -0.6 0 0.0 7 18
21 A 32 GLY G T T <5TS+ 0 0 65.4 27.6 176.9 126.6 76.7 46.6 18 -2.2 0 0.0 0 0.0 0 0.0 7 19
22 A 33 ILE I S t T - 0 0 -86.2 164.6 177.0 -113.5 27.8 113.9 0 0.0 28 -2.8 0 0.0 0 0.0 8 33
25 A 36 ALA A H H > TS+ 0 0 -73.3 -26.3 -178.8 55.9 119.9 27.2 0 0.0 29 -2.1 0 0.0 0 0.0 7 29
26 A 37 GLU E H H > TS+ 0 0 -68.1 -47.3 -176.2 44.2 108.8 23.7 0 0.0 30 -1.9 0 0.0 0 0.0 6 41
27 A 38 LEU L H H > TS+ 0 0 -65.4 -41.2 175.1 61.2 108.0 18.1 0 0.0 31 -3.4 0 0.0 0 0.0 8 55
28 A 39 THR T H H X TS+ 0 0 -48.3 -54.6 175.3 44.3 107.0 24.6 24 -2.8 32 -2.5 0 0.0 0 0.0 12 46
29 A 40 ILE I H H X TS+ 0 0 -62.3 -38.9 175.1 52.3 112.5 33.8 25 -2.1 33 -2.6 0 0.0 0 0.0 9 45
30 A 41 VAL V H H X TS+ 0 0 -64.0 -46.9 -172.4 44.6 111.9 18.0 26 -1.9 34 -2.2 0 0.0 0 0.0 10 58
31 A 42 LEU L H H X TS+ 0 0 -69.6 -37.3 174.1 49.4 114.9 19.8 27 -3.4 35 -2.2 0 0.0 0 0.0 9 68
32 A 43 SER S H H X TS+ 0 0 -64.0 -45.6 172.8 47.6 111.4 23.9 28 -2.5 36 -2.3 0 0.0 0 0.0 11 58
33 A 44 SER S H H X TS+ 0 0 -63.0 -36.6 176.1 55.3 109.1 28.2 29 -2.6 37 -1.5 0 0.0 0 0.0 10 57
34 A 45 ILE I H H X TS+ 0 0 -58.7 -48.7 -179.2 48.3 108.3 22.2 30 -2.2 38 -2.4 0 0.0 0 0.0 11 69
35 A 46 SER S H H X TS+ 0 0 -65.4 -33.0 174.3 53.0 108.6 24.1 31 -2.2 39 -2.1 0 0.0 0 0.0 9 67
36 A 47 MET M H H X TS+ 0 0 -66.9 -37.2 180.0 51.5 108.1 37.1 32 -2.3 40 -1.5 0 0.0 0 0.0 9 58
37 A 48 ALA A H H X TS+ 0 0 -63.4 -41.1 176.0 50.0 109.9 18.1 33 -1.5 41 -2.6 0 0.0 0 0.0 12 59
38 A 49 CYS C H H X TS+ 0 0 -64.7 -34.3 177.9 55.1 106.1 28.5 34 -2.4 42 -3.2 0 0.0 0 0.0 11 68
39 A 50 LYS K H H X TS+ 0 0 -65.2 -39.8 178.5 43.2 112.9 24.8 35 -2.1 43 -1.5 0 0.0 0 0.0 10 56
40 A 51 GLN Q H H X TS+ 0 0 -78.3 -31.5 177.9 51.1 112.4 29.6 36 -1.5 44 -1.9 0 0.0 0 0.0 9 48
41 A 52 ILE I H H X TS+ 0 0 -68.5 -42.1 177.9 56.9 106.9 16.1 37 -2.6 45 -2.8 0 0.0 0 0.0 10 59
42 A 53 ALA A H H X TS+ 0 0 -54.7 -47.6 174.4 47.4 107.3 26.8 38 -3.2 46 -2.2 0 0.0 0 0.0 10 57
43 A 54 SER S H H X TS+ 0 0 -61.2 -37.7 177.2 51.5 110.9 30.2 39 -1.5 47 -1.6 0 0.0 0 0.0 8 46
44 A 55 LEU L H H X TS+ 0 0 -68.1 -39.3 177.8 48.0 111.2 19.9 40 -1.9 48 -0.5 0 0.0 0 0.0 9 46
45 A 56 VAL V H H < > TS+ 0 0 -63.8 -45.9 -178.7 51.1 111.2 21.5 41 -2.8 48 -1.0 0 0.0 0 0.0 9 54
46 A 57 GLN Q H H < 3 TS+ 0 0 -61.8 -33.6 -177.1 36.9 117.4 36.7 42 -2.2 0 0.0 0 0.0 0 0.0 7 39
47 A 58 ARG R H H X > TS+ 0 0 -103.6 2.2 -175.6 113.8 79.0 81.3 43 -1.6 51 -2.5 0 0.0 50 -1.2 8 32
48 A 59 ALA A H H X < TS+ 0 0 -46.9 -49.8 176.6 52.7 76.6 30.3 45 -1.0 52 -1.8 44 -0.5 0 0.0 8 37
49 A 60 ASN N H H 4 3 TS+ 0 0 -55.5 -28.2 -176.5 42.7 115.8 34.2 0 0.0 0 0.0 0 0.0 0 0.0 7 24
50 A 61 ILE I H H 4 X TS+ 0 0 -83.1 -42.5 -176.9 48.1 113.4 23.1 47 -1.2 53 -1.8 0 0.0 0 0.0 7 16
51 A 62 SER S H H < > TS+ 0 0 -73.1 -17.8 172.4 63.3 103.5 41.6 47 -2.5 54 -0.8 0 0.0 0 0.0 9 22
52 A 63 ASN N T h < 3 TS+ 0 0 -79.8 -3.7 170.6 73.3 86.6 51.4 48 -1.8 0 0.0 0 0.0 0 0.0 7 21
53 A 64 LEU L T T < TS- 0 0 -87.8 23.9 -179.5 -20.1 130.7 89.7 50 -1.8 0 0.0 0 0.0 0 0.0 6 13
54 A 65 THR T S t < TS- 0 0 173.0 -116.3 177.0 -106.1 80.6 137.9 51 -0.8 0 0.0 0 0.0 0 0.0 6 13
55 A 66 GLY G 0 0 -172.2 -25.5 -178.7 999.9 999.9 79.3 0 0.0 0 0.0 0 0.0 0 0.0 5 17
56!A 67 THR T 0 0 -166.4 999.9 999.9 999.9 999.9 150.4 0 0.0 0 0.0 0 0.0 0 0.0 3 15
57!A 76 GLU E h > T 0 0 999.9 101.4 173.9 999.9 999.9 999.9 0 0.0 61 -0.9 0 0.0 0 0.0 7 28
58 A 77 ASP D H H > T + 0 0 -81.1 -27.0 175.0 66.5 999.9 42.9 0 0.0 62 -1.5 0 0.0 0 0.0 7 36
59 A 78 GLN Q H H > TS+ 0 0 -65.4 -34.9 170.8 56.2 96.1 26.7 0 0.0 63 -1.9 0 0.0 0 0.0 11 47
60 A 79 LYS K H H > TS+ 0 0 -59.7 -49.1 -176.7 46.0 107.4 20.5 112 -0.6 64 -1.5 0 0.0 0 0.0 10 41
61 A 80 LYS K H H X TS+ 0 0 -66.8 -26.7 176.1 54.3 110.5 38.5 57 -0.9 65 -2.0 0 0.0 0 0.0 8 39
62 A 81 LEU L H H X TS+ 0 0 -70.5 -41.0 176.2 59.1 101.5 22.6 58 -1.5 66 -3.2 0 0.0 0 0.0 10 54
63 A 82 ASP D H H X TS+ 0 0 -52.0 -50.2 -178.9 46.1 108.7 23.6 59 -1.9 67 -1.8 0 0.0 0 0.0 13 54
64 A 83 VAL V H H X TS+ 0 0 -68.6 -43.2 176.9 46.0 112.5 25.7 60 -1.5 68 -1.4 0 0.0 0 0.0 9 49
65 A 84 ILE I H H X TS+ 0 0 -70.1 -32.9 177.7 57.1 109.6 22.7 61 -2.0 69 -2.3 0 0.0 0 0.0 8 49
66 A 85 SER S H H X TS+ 0 0 -59.1 -42.8 179.0 52.2 104.2 23.5 62 -3.2 70 -3.0 0 0.0 0 0.0 12 61
67 A 86 ASN N H H X TS+ 0 0 -63.8 -33.5 173.1 50.2 108.8 29.0 63 -1.8 71 -2.6 0 0.0 0 0.0 12 59
68 A 87 GLU E H H X TS+ 0 0 -68.4 -38.9 -180.0 51.5 109.3 29.8 64 -1.4 72 -2.7 0 0.0 0 0.0 8 46
69 A 88 VAL V H H X TS+ 0 0 -60.0 -50.6 175.3 48.8 110.7 11.6 65 -2.3 73 -3.1 0 0.0 0 0.0 11 46
70 A 89 PHE F H H X TS+ 0 0 -56.4 -47.8 178.7 48.8 111.8 26.6 66 -3.0 74 -1.7 0 0.0 0 0.0 13 60
71 A 90 SER S H H < TS+ 0 0 -60.2 -51.1 176.6 46.8 113.2 23.2 67 -2.6 0 0.0 0 0.0 0 0.0 12 51
72 A 91 ASN N H H < > TS+ 0 0 -54.4 -44.1 -178.7 50.5 112.2 17.6 68 -2.7 75 -1.3 0 0.0 0 0.0 7 39
73 A 92 CYS C H H < 3 TS+ 0 0 -72.1 -21.0 -179.7 41.8 115.1 40.2 69 -3.1 0 0.0 0 0.0 0 0.0 11 39
74 A 93 LEU L T h X > TS+ 0 0 -103.6 8.7 -175.2 109.3 80.9 80.4 70 -1.7 77 -1.9 0 0.0 78 -1.5 14 48
75 A 94 ARG R T T 4 < TS+ 0 0 -53.8 -32.6 177.1 55.7 74.8 30.8 72 -1.3 0 0.0 0 0.0 0 0.0 9 38
76 A 95 SER S T T 4 3 TS+ 0 0 -75.8 -14.0 -177.6 43.0 114.2 51.2 0 0.0 0 0.0 0 0.0 0 0.0 5 33
77 A 96 SER S T e 4 < TS- 0 0 -100.0 -29.1 -171.2 -43.8 123.1 44.4 74 -1.9 98 -2.0 0 0.0 0 0.0 10 41
78 A 97 GLY G E E T - 78 0 -60.8 139.7 173.8 -130.1 16.3 100.0 102 -3.7 100 -3.1 0 0.0 0 0.0 11 49
98 A 117 TYR Y T e 3 TS+ 0 0 -53.4 -36.0 176.9 54.9 114.0 22.2 77 -2.0 0 0.0 0 0.0 0 0.0 9 32
99 A 118 SER S T T 3 TS- 0 0 -69.0 -19.3 -173.5 -129.5 108.8 58.4 0 0.0 0 0.0 0 0.0 0 0.0 6 31
100 A 119 GLY G S t < TS+ 0 0 76.3 6.9 178.1 114.5 78.5 51.9 97 -3.1 0 0.0 0 0.0 0 0.0 11 36
101 A 120 ASN N S S S+ 0 0 -82.1 -22.6 -175.3 28.1 75.0 38.5 0 0.0 0 0.0 0 0.0 0 0.0 8 42
102 A 121 TYR Y e - 0 0 -142.2 151.2 171.3 -166.4 50.9 171.5 0 0.0 97 -3.7 0 0.0 0 0.0 11 55
103 A 122 ILE I E E ABC - 96 128 -126.2 133.3 172.1 -158.9 13.8 172.9 128 -2.6 128 -3.7 0 0.0 0 0.0 14 68
104 A 123 VAL V E E ABC - 95 127 -110.7 131.6 -179.9 -157.4 3.4 159.0 95 -2.6 95 -2.5 0 0.0 106 -0.6 11 79
105 A 124 VAL V E E ABC - 94 126 -108.6 113.8 -170.0 -168.4 19.5 165.0 126 -2.8 126 -1.7 0 0.0 107 -0.6 12 80
106 A 125 PHE F E E ABC - 93 125 -119.9 119.7 172.8 -167.0 21.5 158.7 93 -3.7 93 -3.0 104 -0.6 0 0.0 13 78
107 A 126 ASP D E E A C - 0 124 -95.4 107.8 -171.1 -160.1 14.5 150.0 124 -3.4 124 -2.5 105 -0.6 0 0.0 14 71
108 A 127 PRO P S S S+ 0 0 -61.8 -46.6 -178.7 11.1 71.1 32.8 0 0.0 0 0.0 0 0.0 0 0.0 15 74
109 A 128 LEU L S S S- 0 0 -137.1 153.7 -176.4 -124.0 71.7 169.0 0 0.0 0 0.0 0 0.0 0 0.0 12 78
110 A 129 ASP D S S S- 0 0 -80.9 1.4 171.8 -1.4 88.6 59.9 122 -0.6 0 0.0 0 0.0 0 0.0 13 69
111 A 130 GLY G - 0 0 -169.6 176.5 -179.9 -133.3 52.6 163.9 0 0.0 0 0.0 0 0.0 0 0.0 11 57
112 A 131 SER S S S S+ 0 0 -121.4 8.1 -179.9 107.0 76.0 76.0 0 0.0 60 -0.6 0 0.0 0 0.0 13 46
113 A 132 SER S - 0 0 -91.1 135.2 179.7 -156.1 58.5 140.6 0 0.0 0 0.0 0 0.0 0 0.0 9 37
114 A 133 ASN N S g > TS+ 0 0 -75.4 -35.9 -179.3 57.1 94.9 33.2 0 0.0 117 -0.6 0 0.0 0 0.0 9 32
115 A 134 LEU L G G > TS+ 0 0 -59.8 -47.6 -172.1 45.7 109.2 15.7 0 0.0 118 -1.3 0 0.0 0 0.0 5 24
116 A 135 ASP D G G 3 TS+ 0 0 -78.5 -8.9 179.7 48.7 113.4 60.3 0 0.0 0 0.0 0 0.0 0 0.0 12 39
117 A 136 ALA A G G < TS+ 0 0 -113.4 16.1 -179.1 113.5 75.4 77.9 114 -0.6 0 0.0 0 0.0 0 0.0 12 45
118 A 137 ALA A S g < TS+ 0 0 -55.0 -45.6 -177.7 6.5 97.3 44.0 115 -1.3 0 0.0 0 0.0 0 0.0 6 35
119 A 138 VAL V S S S+ 0 0 -116.5 -20.4 -179.1 12.3 132.5 62.0 0 0.0 0 0.0 0 0.0 0 0.0 6 37
120 A 139 SER S + 0 0 -156.6 152.2 178.2 157.8 50.1 174.2 0 0.0 0 0.0 0 0.0 0 0.0 14 50
121 A 140 THR T E E A D - 0 165 -156.3 -173.8 -177.9 -172.4 16.2 149.1 165 -2.0 165 -2.9 0 0.0 0 0.0 16 60
122 A 141 GLY G E E A D - 0 164 176.7 161.8 -177.4 -102.7 25.0 160.6 0 0.0 110 -0.6 0 0.0 0 0.0 13 74
123 A 142 SER S E E A D - 0 163 -101.0 139.5 176.5 -158.9 28.5 137.1 163 -2.1 163 -2.1 0 0.0 0 0.0 14 76
124 A 143 ILE I E E ACD + 107 162 -121.0 136.7 -176.0 178.5 13.4 179.7 107 -2.5 107 -3.4 0 0.0 0 0.0 17 73
125 A 144 PHE F E E ACD - 106 161 -145.9 153.5 -179.4 -168.1 17.4 163.8 161 -2.2 161 -2.0 0 0.0 0 0.0 13 75
126 A 145 GLY G E E ACD - 105 160 -135.8 131.9 175.2 -152.2 12.1 176.1 105 -1.7 105 -2.8 0 0.0 0 0.0 14 72
127 A 146 ILE I E E ACD - 104 159 -112.8 123.5 -176.7 -171.6 19.4 159.7 159 -3.1 158 -2.1 0 0.0 159 -1.2 12 69
128 A 147 TYR Y E E ACD - 103 157 -117.5 148.1 171.2 -139.4 27.1 150.3 103 -3.7 103 -2.6 0 0.0 0 0.0 13 57
129 A 148 SER S e - 0 0 -102.3 88.8 -171.1 -155.6 39.0 162.7 156 -2.0 0 0.0 0 0.0 0 0.0 11 45
130 A 149 PRO P - 0 0 -73.8 160.2 175.8 -145.3 24.5 120.7 0 0.0 0 0.0 0 0.0 0 0.0 12 41
131 A 150 ASN N S S S+ 0 0 -99.1 -12.5 -179.9 17.2 83.2 60.1 0 0.0 0 0.0 0 0.0 0 0.0 5 31
132 A 151 ASP D S S S- 0 0 -141.5 -168.0 179.2 -99.4 81.0 141.2 0 0.0 0 0.0 0 0.0 0 0.0 6 30
133 A 152 GLU E - 0 0 -116.0 155.6 178.6 -172.9 19.6 139.7 0 0.0 0 0.0 0 0.0 0 0.0 9 35
134 A 153 CYS C S S S+ 0 0 -136.5 24.2 178.0 5.1 88.6 87.7 0 0.0 0 0.0 0 0.0 0 0.0 7 43
135 A 154 LEU L 0 0 -175.3 -16.8 -178.6 999.9 999.9 71.1 0 0.0 0 0.0 0 0.0 0 0.0 5 41
136!A 155 PRO P 0 0 -85.8 999.9 999.9 999.9 999.9 104.2 0 0.0 0 0.0 0 0.0 0 0.0 6 30
137!A 164 ASN N 0 0 999.9 37.3 -178.1 999.9 999.9 999.9 0 0.0 82 -2.6 0 0.0 0 0.0 5 33
138 A 165 THR T B B b - 82 0 -68.8 135.4 177.2 -129.1 999.9 115.5 0 0.0 0 0.0 0 0.0 0 0.0 7 32
139 A 166 LEU L - 0 0 -80.5 133.0 178.4 -144.5 28.7 145.1 82 -2.7 0 0.0 0 0.0 0 0.0 11 35
140 A 167 GLY G h > T - 0 0 -91.2 -176.4 -176.8 -81.1 32.9 114.0 0 0.0 144 -3.3 0 0.0 0 0.0 7 27
141 A 168 THR T H H > TS+ 0 0 -52.8 -40.2 -179.0 51.0 127.6 38.3 0 0.0 145 -2.2 0 0.0 0 0.0 6 25
142 A 169 GLU E H H > TS+ 0 0 -66.7 -49.0 178.5 45.0 112.4 20.6 0 0.0 146 -2.5 0 0.0 0 0.0 7 27
143 A 170 GLU E H H > TS+ 0 0 -63.6 -33.0 -179.6 53.0 113.0 16.9 0 0.0 147 -2.8 0 0.0 0 0.0 10 37
144 A 171 GLN Q H H X TS+ 0 0 -72.9 -29.1 178.2 46.8 110.1 30.1 140 -3.3 148 -1.6 0 0.0 0 0.0 11 45
145 A 172 ARG R H H X TS+ 0 0 -79.0 -31.0 178.3 51.6 111.8 33.8 141 -2.2 149 -1.1 0 0.0 0 0.0 10 33
146 A 173 CYS C H H X > TS+ 0 0 -68.1 -53.1 -178.2 54.0 105.5 2.8 142 -2.5 149 -2.2 0 0.0 150 -2.1 10 40
147 A 174 ILE I H H X 3 TS+ 0 0 -45.4 -43.5 178.7 54.4 106.9 32.9 143 -2.8 151 -2.7 0 0.0 0 0.0 9 57
148 A 175 VAL V H H < 3 TS+ 0 0 -65.6 -26.3 179.9 44.0 109.8 42.4 144 -1.6 0 0.0 0 0.0 0 0.0 12 53
149 A 176 ASN N H H < < TS+ 0 0 -89.0 -26.9 -176.3 44.5 118.3 40.3 146 -2.2 0 0.0 145 -1.1 0 0.0 9 38
150 A 177 VAL V H H < TS+ 0 0 -84.7 -37.0 -177.7 67.8 101.7 35.8 146 -2.1 152 -1.0 0 0.0 0 0.0 9 44
151 A 178 CYS C h < T + 0 0 -89.4 102.9 -178.0 173.6 62.3 139.8 147 -2.7 0 0.0 0 0.0 0 0.0 12 59
152 A 179 GLN Q t > > T - 0 0 -114.7 101.4 -172.4 -162.8 19.6 154.6 150 -1.0 156 -2.6 0 0.0 155 -1.9 12 49
153 A 180 PRO P T T 4 3 TS+ 0 0 -52.1 -40.9 173.4 53.7 91.1 26.5 0 0.0 0 0.0 0 0.0 0 0.0 12 57
154 A 181 GLY G T T 4 3 TS+ 0 0 -67.2 -18.5 -177.1 15.1 126.4 42.1 0 0.0 0 0.0 0 0.0 0 0.0 9 42
155 A 182 SER S T T 4 < TS+ 0 0 -132.7 -35.8 -177.9 29.2 126.5 36.7 152 -1.9 0 0.0 0 0.0 0 0.0 5 34
156 A 183 ASN N S e < TS+ 0 0 -119.1 20.0 173.0 121.2 74.4 75.5 152 -2.6 129 -2.0 0 0.0 158 -0.8 10 38
157 A 184 LEU L E E AD + 128 0 -72.6 99.4 -175.9 171.3 31.0 134.9 0 0.0 0 0.0 0 0.0 0 0.0 13 57
158 A 185 LEU L E E A* + 0 0 -87.0 -32.1 -173.6 11.0 60.1 44.4 127 -2.1 0 0.0 156 -0.8 0 0.0 10 50
159 A 186 ALA A E E AD - 127 0 -153.6 148.8 -174.3 -178.4 57.4 169.5 127 -1.2 127 -3.1 0 0.0 0 0.0 11 65
160 A 187 ALA A E E ADE + 126 174 -149.4 146.9 178.8 148.2 14.4 165.6 174 -2.0 174 -2.4 0 0.0 0 0.0 16 70
161 A 188 GLY G E E ADE - 125 173 -161.7 -175.7 175.1 -147.4 24.4 165.9 125 -2.0 125 -2.2 0 0.0 0 0.0 14 76
162 A 189 TYR Y E E ADE - 124 172 -158.2 158.1 175.6 -145.1 10.1 157.7 172 -1.9 172 -3.0 0 0.0 0 0.0 12 74
163 A 190 CYS C E E ADE - 123 171 -129.2 122.4 176.3 -151.9 19.2 167.3 123 -2.1 123 -2.1 0 0.0 0 0.0 12 73
164 A 191 MET M E E ADE - 122 170 -98.0 133.2 -179.1 -156.6 3.9 144.7 170 -3.0 170 -1.7 0 0.0 166 -0.7 15 66
165 A 192 TYR Y E E ADE + 121 169 -107.7 99.8 -177.5 108.1 49.9 158.3 121 -2.9 121 -2.0 0 0.0 0 0.0 12 60
166 A 193 SER S S e S- 0 0 -146.8 -149.7 -179.3 -35.2 92.1 122.9 168 -1.6 0 0.0 164 -0.7 0 0.0 9 45
167 A 194 SER S S S S+ 0 0 -59.6 -21.9 161.7 25.0 139.7 41.1 0 0.0 0 0.0 0 0.0 0 0.0 5 30
168 A 195 SER S S e S- 0 0 -127.5 160.3 177.2 -122.8 86.7 153.7 0 0.0 166 -1.6 0 0.0 170 -0.6 8 40
169 A 196 VAL V E E AE - 165 0 -100.8 113.5 -174.2 -175.8 36.8 157.0 0 0.0 184 -2.9 0 0.0 0 0.0 11 52
170 A 197 ILE I E E AEF - 164 183 -123.5 126.1 177.1 -159.5 17.4 161.4 164 -1.7 164 -3.0 168 -0.6 172 -0.6 12 58
171 A 198 PHE F E E AEF - 163 182 -106.3 111.5 -173.5 -166.4 11.4 148.7 182 -2.3 182 -2.6 0 0.0 0 0.0 14 73
172 A 199 VAL V E E AEF + 162 181 -109.6 119.8 -171.5 178.3 13.5 159.7 162 -3.0 162 -1.9 170 -0.6 0 0.0 11 72
173 A 200 LEU L E E AEF - 161 180 -133.1 139.0 169.5 -178.7 20.2 174.1 180 -2.8 180 -3.1 0 0.0 0 0.0 12 73
174 A 201 THR T E E AEF + 160 179 -130.6 128.5 172.9 179.8 6.5 176.3 160 -2.4 160 -2.0 0 0.0 0 0.0 13 61
175 A 202 ILE I S e S- 0 0 -110.3 32.8 179.1 -73.8 75.1 95.5 178 -0.5 0 0.0 0 0.0 0 0.0 10 60
176 A 203 GLY G S S S+ 0 0 94.3 3.8 -172.8 74.8 120.6 71.3 0 0.0 0 0.0 0 0.0 0 0.0 7 47
177 A 204 LYS K S S S- 0 0 -145.6 53.3 -177.3 -41.6 105.9 117.6 0 0.0 0 0.0 0 0.0 0 0.0 6 35
178 A 205 GLY G e - 0 0 101.8 153.2 178.6 -81.2 69.7 85.2 0 0.0 175 -0.5 0 0.0 0 0.0 11 39
179 A 206 VAL V E E AF - 174 0 -98.3 130.0 179.2 -162.4 40.6 142.3 0 0.0 198 -2.2 0 0.0 0 0.0 15 50
180 A 207 PHE F E E AF - 173 0 -118.5 139.2 -172.3 -148.9 5.2 158.6 173 -3.1 173 -2.8 0 0.0 0 0.0 12 52
181 A 208 VAL V E E AFG - 172 195 -120.2 114.4 179.1 -174.9 12.0 154.4 195 -2.4 194 -3.3 0 0.0 195 -2.0 13 53
182 A 209 PHE F E E AFG - 171 193 -110.7 135.7 -179.4 -151.2 11.5 162.6 171 -2.6 171 -2.3 0 0.0 0 0.0 13 53
183 A 210 THR T E E AFG - 170 192 -111.1 131.8 179.9 -122.9 20.9 164.2 192 -2.7 192 -3.0 0 0.0 0 0.0 12 44
184 A 211 LEU L E E A G - 0 191 -74.2 131.0 178.0 -143.1 19.1 119.3 169 -2.9 0 0.0 0 0.0 0 0.0 13 46
185 A 212 ASP D E E >A G >T - 0 190 -95.3 103.3 -179.3 -162.0 8.9 155.2 190 -2.3 189 -2.5 0 0.0 190 -0.8 9 34
186 A 213 PRO P T T 4 5TS+ 0 0 -60.5 -24.4 176.3 57.0 86.7 37.0 0 0.0 0 0.0 0 0.0 0 0.0 6 29
187 A 214 LEU L T T 4 5TS+ 0 0 -67.3 -42.6 -171.1 24.3 120.8 28.0 0 0.0 0 0.0 0 0.0 0 0.0 4 16
188 A 215 TYR Y T T 4 5TS- 0 0 -109.0 -5.0 169.1 -123.8 97.6 55.1 0 0.0 0 0.0 0 0.0 0 0.0 5 22
189 A 216 GLY G T T < 5TS+ 0 0 75.9 22.1 177.8 108.7 72.0 37.1 185 -2.5 0 0.0 0 0.0 0 0.0 8 31
190 A 217 GLU E E E AG T - 0 0 -89.3 94.7 -176.7 -173.7 35.5 134.4 0 0.0 213 -1.6 0 0.0 0 0.0 9 44
211 A 238 GLU E G G > TS+ 0 0 -71.6 -10.4 175.7 85.4 71.2 64.5 209 -1.2 214 -1.4 0 0.0 0 0.0 5 37
212 A 239 GLY G G G 3 TS+ 0 0 -61.2 -23.7 179.2 51.8 89.7 51.8 0 0.0 0 0.0 0 0.0 0 0.0 5 28
213 A 240 ASN N G G X TS+ 0 0 -90.6 7.9 -175.8 116.4 74.2 77.9 210 -1.6 216 -2.8 0 0.0 0 0.0 8 30
214 A 241 TYR Y G G X TS+ 0 0 -54.8 -36.2 179.9 51.6 74.5 27.5 211 -1.4 217 -1.7 0 0.0 0 0.0 8 33
215 A 242 LYS K G G 3 TS+ 0 0 -80.6 2.3 177.5 56.6 105.9 67.7 0 0.0 0 0.0 0 0.0 0 0.0 5 24
216 A 243 LEU L G G < TS+ 0 0 -110.3 6.1 -176.5 92.8 93.2 76.4 213 -2.8 266 -2.0 0 0.0 0 0.0 8 27
217 A 244 TRP W S g < TS- 0 0 -97.4 170.4 175.7 -96.3 84.0 129.8 214 -1.7 0 0.0 0 0.0 0 0.0 12 35
218 A 245 ASP D h > > T - 0 0 -76.1 156.4 178.1 -112.2 36.6 115.1 0 0.0 222 -2.3 0 0.0 221 -0.7 7 33
219 A 246 GLU E H H > 3 TS+ 0 0 -60.5 -32.6 179.9 57.8 116.0 37.5 0 0.0 223 -2.2 0 0.0 0 0.0 6 26
220 A 247 ASN N H H > 3 TS+ 0 0 -65.8 -33.7 -178.7 45.5 109.6 29.3 0 0.0 224 -1.3 0 0.0 0 0.0 8 28
221 A 248 LEU L H H > X TS+ 0 0 -71.9 -46.3 176.7 53.9 110.4 12.7 218 -0.7 225 -2.5 0 0.0 224 -0.5 11 48
222 A 249 LYS K H H X 3 TS+ 0 0 -54.6 -37.6 179.9 53.1 105.7 35.4 218 -2.3 226 -2.7 0 0.0 0 0.0 10 37
223 A 250 LYS K H H X 3 TS+ 0 0 -66.5 -42.1 179.4 50.5 108.3 27.3 219 -2.2 227 -2.4 0 0.0 0 0.0 9 28
224 A 251 TYR Y H H X < TS+ 0 0 -60.5 -46.7 179.8 46.9 111.7 13.6 220 -1.3 228 -1.5 221 -0.5 0 0.0 10 45
225 A 252 ILE I H H X > TS+ 0 0 -62.3 -45.9 178.1 53.1 111.1 14.3 221 -2.5 229 -0.8 0 0.0 228 -0.7 8 48
226 A 253 ASP D H H X > TS+ 0 0 -55.0 -40.9 -179.9 50.6 107.6 21.9 222 -2.7 229 -1.0 0 0.0 230 -0.6 8 34
227 A 254 ASP D H H < > TS+ 0 0 -70.8 -29.1 -179.8 65.1 98.6 35.2 223 -2.4 230 -1.0 0 0.0 0 0.0 7 31
228 A 255 LEU L H H < < TS+ 0 0 -58.1 -31.8 179.5 56.4 98.6 41.9 224 -1.5 238 -2.5 225 -0.7 0 0.0 9 42
229 A 256 LYS K H H < < TS+ 0 0 -74.6 -21.3 178.3 107.1 79.8 50.5 226 -1.0 0 0.0 225 -0.8 0 0.0 8 31
230 A 257 GLU E S h < < TS- 0 0 -65.5 125.7 177.8 -125.6 76.4 119.6 227 -1.0 0 0.0 226 -0.6 0 0.0 9 21
231 A 258 PRO P - 0 0 -66.6 131.3 -175.1 -136.1 27.7 118.5 0 0.0 0 0.0 0 0.0 0 0.0 10 18
232 A 259 GLY G t > T - 0 0 -73.4 -159.1 168.9 -74.7 41.7 88.1 236 -0.9 235 -0.7 0 0.0 0 0.0 7 16
233 A 260 PRO P T T 3 TS+ 0 0 -62.1 -32.2 178.7 57.6 137.9 33.0 0 0.0 0 0.0 0 0.0 0 0.0 5 12
234 A 261 SER S T T 3 TS- 0 0 -72.8 -16.4 176.0 -121.0 115.9 42.5 0 0.0 0 0.0 0 0.0 0 0.0 5 12
235 A 262 GLY G S t < TS+ 0 0 97.5 2.4 179.9 124.3 72.5 68.7 232 -0.7 0 0.0 0 0.0 0 0.0 6 13
236 A 263 LYS K - 0 0 -101.2 115.8 174.1 -163.6 42.1 139.7 0 0.0 232 -0.9 0 0.0 0 0.0 8 17
237 A 264 PRO P - 0 0 -74.9 178.5 174.8 -76.8 42.4 100.2 0 0.0 0 0.0 0 0.0 0 0.0 10 25
238 A 265 TYR Y - 0 0 -74.6 157.7 172.7 -121.6 47.9 127.6 228 -2.5 0 0.0 0 0.0 0 0.0 11 37
239 A 266 SER S E E Bh - 206 0 -91.4 143.3 175.6 -135.2 21.4 146.4 205 -2.6 207 -1.6 0 0.0 0 0.0 7 35
240 A 267 ALA A E E Bh + 207 0 -101.3 129.8 176.1 166.9 28.4 140.4 0 0.0 0 0.0 0 0.0 0 0.0 7 37
241 A 268 ARG R e + 0 0 -140.4 128.6 -179.5 162.5 2.8 167.7 207 -2.2 0 0.0 0 0.0 0 0.0 9 41
242 A 269 TYR Y + 0 0 -145.6 101.6 -179.5 173.8 10.1 140.8 0 0.0 0 0.0 0 0.0 0 0.0 10 45
243 A 270 ILE I - 0 0 -73.8 -41.5 -176.7 -131.4 41.9 27.3 0 0.0 0 0.0 0 0.0 0 0.0 9 41
244 A 271 GLY G S S S+ 0 0 100.3 5.5 180.0 109.3 77.3 60.2 0 0.0 246 -0.5 0 0.0 0 0.0 9 45
245 A 272 SER S h > T - 0 0 -114.1 118.3 178.3 -149.9 63.3 170.8 0 0.0 249 -3.1 0 0.0 0 0.0 13 51
246 A 273 LEU L H H > TS+ 0 0 -56.5 -51.2 176.8 45.2 97.4 28.4 244 -0.5 250 -2.5 0 0.0 0 0.0 9 70
247 A 274 VAL V H H > TS+ 0 0 -60.5 -46.0 177.3 46.5 115.6 20.4 0 0.0 251 -2.9 0 0.0 0 0.0 14 71
248 A 275 GLY G H H > TS+ 0 0 -57.6 -54.5 178.8 44.5 116.2 17.2 0 0.0 252 -2.1 0 0.0 0 0.0 14 53
249 A 276 ASP D H H X TS+ 0 0 -60.8 -36.2 177.6 47.9 115.9 25.7 245 -3.1 253 -1.6 0 0.0 0 0.0 14 62
250 A 277 PHE F H H X TS+ 0 0 -69.6 -54.1 174.5 51.6 109.3 24.4 246 -2.5 254 -2.4 0 0.0 0 0.0 10 77
251 A 278 HIS H H H X TS+ 0 0 -45.4 -44.8 -177.9 49.5 110.2 19.9 247 -2.9 255 -1.9 0 0.0 0 0.0 9 73
252 A 279 ARG R H H X TS+ 0 0 -65.1 -46.0 -179.0 48.4 112.5 26.0 248 -2.1 256 -3.0 0 0.0 0 0.0 9 57
253 A 280 THR T H H X TS+ 0 0 -59.3 -43.5 -177.8 52.1 109.6 32.5 249 -1.6 257 -1.8 0 0.0 0 0.0 15 59
254 A 281 LEU L H H < TS+ 0 0 -63.8 -36.0 180.0 39.6 117.4 26.3 250 -2.4 0 0.0 0 0.0 0 0.0 14 65
255 A 282 LEU L H H < TS+ 0 0 -83.5 -45.1 -169.3 19.5 132.2 35.6 251 -1.9 0 0.0 0 0.0 0 0.0 9 51
256 A 283 TYR Y H H < TS- 0 0 -111.1 -6.4 -177.5 -127.0 102.5 56.3 252 -3.0 0 0.0 0 0.0 0 0.0 9 39
257 A 284 GLY G h < T + 0 0 91.8 178.1 176.9 111.4 54.5 97.6 253 -1.8 0 0.0 0 0.0 0 0.0 16 47
258 A 285 GLY G e - 0 0 114.6 -154.8 -179.4 -65.0 64.7 140.3 0 0.0 318 -3.1 0 0.0 0 0.0 15 54
259 A 286 ILE I E E BiJ - 207 317 -142.3 139.9 175.4 -161.2 28.4 173.7 206 -2.6 208 -1.9 0 0.0 0 0.0 15 67
260 A 287 TYR Y E E BiJ - 208 316 -114.9 138.7 179.3 -172.8 19.0 156.5 316 -2.8 316 -2.4 0 0.0 0 0.0 14 72
261 A 288 GLY G E E B J + 0 315 -138.0 140.4 166.2 175.6 27.1 177.1 208 -2.7 0 0.0 0 0.0 0 0.0 11 78
262 A 289 TYR Y E E B J - 0 314 -132.9 83.3 -177.7 -174.5 31.5 138.2 314 -2.4 314 -1.5 0 0.0 0 0.0 12 67
263 A 290 PRO P - 0 0 -72.2 167.1 166.8 -101.2 30.3 105.4 0 0.0 0 0.0 0 0.0 0 0.0 11 57
264 A 291 ARG R - 0 0 -77.2 159.4 177.7 -179.2 47.0 120.9 0 0.0 0 0.0 0 0.0 0 0.0 13 43
265 A 292 ASP D - 0 0 -146.9 179.7 -177.5 -77.8 47.4 150.7 268 -2.3 0 0.0 0 0.0 0 0.0 12 34
266 A 293 LYS K S S S+ 0 0 -58.8 -24.3 175.0 37.3 132.4 39.8 216 -2.0 0 0.0 0 0.0 0 0.0 7 25
267 A 294 LYS K S S S+ 0 0 -92.5 -42.3 178.5 40.9 121.9 35.7 0 0.0 269 -0.8 0 0.0 0 0.0 6 23
268 A 295 SER S S t > TS- 0 0 -111.0 89.8 -169.4 -178.2 72.2 141.4 0 0.0 265 -2.3 0 0.0 271 -1.8 8 31
269 A 296 LYS K T T 3 TS+ 0 0 -67.4 -17.9 179.1 32.9 82.4 45.9 267 -0.8 0 0.0 0 0.0 0 0.0 7 26
270 A 297 ASN N T T 3 TS- 0 0 -123.3 22.2 -176.9 -99.9 120.0 76.1 0 0.0 0 0.0 0 0.0 0 0.0 10 35
271 A 298 GLY G t < T - 0 0 82.4 -178.7 -177.5 -101.7 30.1 107.7 268 -1.8 0 0.0 0 0.0 0 0.0 13 44
272 A 299 LYS K S S S+ 0 0 -110.4 -42.7 -174.7 88.9 88.0 42.5 0 0.0 0 0.0 0 0.0 0 0.0 11 48
273 A 300 LEU L S S S- 0 0 -62.4 144.7 174.6 -121.5 76.9 113.8 0 0.0 312 -1.7 0 0.0 0 0.0 11 62
274 A 301 ARG R B B > C >T - 311 0 -87.8 137.8 179.1 -139.7 12.3 127.7 0 0.0 279 -2.5 0 0.0 278 -1.5 11 63
275 A 302 LEU L T T 4 >TS+ 0 0 -55.9 -59.6 -174.2 33.7 94.7 25.7 310 -1.9 280 -2.0 0 0.0 0 0.0 13 61
276 A 303 LEU L T T 4 5TS+ 0 0 -70.0 -44.9 -172.6 38.3 125.4 26.7 0 0.0 0 0.0 0 0.0 0 0.0 12 71
277 A 304 TYR Y T T 4 5TS+ 0 0 -79.2 -41.3 -176.1 8.0 134.5 36.1 0 0.0 0 0.0 0 0.0 0 0.0 14 73
278 A 305 GLU E T h X 5TS+ 0 0 -106.9 -54.6 -175.0 42.9 126.0 34.2 274 -1.5 282 -1.4 0 0.0 0 0.0 11 76
279 A 306 CYS C H H > TS+ 0 0 -51.4 -38.6 179.7 50.3 117.5 28.0 0 0.0 285 -2.3 0 0.0 0 0.0 15 76
282 A 309 MET M H H X TS+ 0 0 -70.2 -40.9 179.3 49.1 110.0 24.3 278 -1.4 286 -2.5 0 0.0 0 0.0 11 81
283 A 310 SER S H H X TS+ 0 0 -65.8 -37.0 177.1 51.8 110.0 27.9 279 -2.2 287 -2.1 0 0.0 0 0.0 14 74
284 A 311 PHE F H H X TS+ 0 0 -63.2 -40.6 179.5 47.9 111.2 20.7 280 -2.2 288 -2.3 0 0.0 0 0.0 11 64
285 A 312 ILE I H H X TS+ 0 0 -65.5 -45.6 -177.3 49.7 111.7 16.1 281 -2.3 289 -0.6 0 0.0 0 0.0 13 69
286 A 313 VAL V H H < >>TS+ 0 0 -61.9 -41.4 177.7 49.7 109.9 32.6 282 -2.5 291 -4.4 0 0.0 289 -0.5 15 71
287 A 314 GLU E H H < >5TS+ 0 0 -68.1 -39.4 171.3 53.1 108.4 16.4 283 -2.1 290 -1.8 0 0.0 0 0.0 10 59
288 A 315 GLN Q H H < 35TS+ 0 0 -63.4 -14.6 -176.8 49.1 110.2 47.8 284 -2.3 0 0.0 0 0.0 0 0.0 12 49
289 A 316 ALA A T h < <5TS- 0 0 -101.3 -4.7 177.6 -100.5 127.9 71.1 285 -0.6 200 -2.0 286 -0.5 0 0.0 13 50
290 A 317 GLY G T T <5TS+ 0 0 101.8 18.6 -179.6 105.8 85.5 43.8 287 -1.8 0 0.0 0 0.0 0 0.0 12 45
291 A 318 GLY G t T - 294 0 -61.8 117.0 -176.7 -142.1 34.3 110.9 0 0.0 302 -3.6 0 0.0 0 0.0 10 46
300 A 327 VAL V G G > TS+ 0 0 -50.9 -45.9 -176.4 58.6 101.2 29.1 293 -1.9 303 -2.2 0 0.0 0 0.0 13 54
301 A 328 LEU L G G 3 TS+ 0 0 -66.4 -0.3 -179.4 59.5 99.1 63.4 0 0.0 0 0.0 0 0.0 0 0.0 11 49
302 A 329 ASP D G G < TS+ 0 0 -104.9 -1.0 -179.2 97.0 83.6 71.0 299 -3.6 0 0.0 0 0.0 0 0.0 8 33
303 A 330 ILE I S g < TS- 0 0 -90.5 123.9 -179.8 -139.2 72.9 142.0 300 -2.2 0 0.0 0 0.0 0 0.0 8 43
304 A 331 GLN Q - 0 0 -88.2 125.6 177.1 -126.1 16.7 139.8 0 0.0 0 0.0 0 0.0 0 0.0 8 37
305 A 332 PRO P + 0 0 -62.2 131.9 176.2 161.7 40.9 124.0 0 0.0 0 0.0 0 0.0 0 0.0 11 44
306 A 333 THR T + 0 0 -131.3 -9.7 177.5 46.5 62.4 65.5 0 0.0 0 0.0 0 0.0 0 0.0 7 31
307 A 334 GLU E S t > TS- 0 0 -140.5 84.9 175.0 -127.2 81.5 124.4 0 0.0 310 -2.0 0 0.0 0 0.0 7 32
308 A 335 ILE I T T 3 TS+ 0 0 24.2 -74.4 176.8 29.1 107.0 78.1 0 0.0 0 0.0 0 0.0 0 0.0 9 51
309 A 336 HIS H T T 3 TS+ 0 0 -97.3 25.8 175.1 153.1 86.9 82.7 0 0.0 0 0.0 0 0.0 0 0.0 8 51
310 A 337 GLN Q t < T - 0 0 -53.5 140.1 -179.9 -154.3 29.0 97.8 307 -2.0 275 -1.9 0 0.0 0 0.0 10 43
311 A 338 ARG R B B C - 274 0 -117.8 160.6 178.7 -175.3 13.5 147.7 0 0.0 0 0.0 0 0.0 0 0.0 10 45
312 A 339 VAL V - 0 0 -153.5 148.4 173.8 -103.6 33.1 167.5 273 -1.7 0 0.0 0 0.0 0 0.0 12 48
313 A 340 PRO P - 0 0 -63.0 154.9 178.5 -148.9 42.3 114.5 0 0.0 0 0.0 0 0.0 0 0.0 14 58
314 A 341 LEU L E E BJ + 262 0 -140.6 135.7 178.1 175.7 26.3 170.8 262 -1.5 262 -2.4 0 0.0 0 0.0 16 68
315 A 342 TYR Y E E BJK + 261 294 -132.5 111.6 -172.4 165.0 25.5 175.0 294 -2.4 294 -3.5 0 0.0 0 0.0 15 72
316 A 343 ILE I E E BJK + 260 293 -135.3 152.6 179.8 56.7 22.7 172.1 260 -2.4 260 -2.8 0 0.0 0 0.0 14 72
317 A 344 GLY G E E BJK S+ 259 292 137.7 -147.0 -172.9 28.9 79.6 177.7 292 -2.0 292 -2.3 0 0.0 0 0.0 18 64
318 A 345 SER S h > > T - 0 0 -64.0 126.4 178.9 -124.8 68.7 115.5 258 -3.1 322 -2.6 0 0.0 321 -0.8 19 52
319 A 346 THR T H H > 3 TS+ 0 0 -38.7 -51.8 179.5 41.6 108.2 31.0 0 0.0 323 -2.4 0 0.0 0 0.0 11 49
320 A 347 GLU E H H > 3 TS+ 0 0 -71.6 -29.8 -178.6 53.3 112.7 38.4 202 -2.1 324 -2.6 0 0.0 0 0.0 8 41
321 A 348 GLU E H H > < TS+ 0 0 -68.8 -40.8 -176.8 46.7 111.7 28.8 318 -0.8 325 -2.4 0 0.0 0 0.0 13 53
322 A 349 VAL V H H X TS+ 0 0 -63.1 -42.3 -179.9 48.8 113.0 15.4 318 -2.6 326 -2.5 0 0.0 0 0.0 15 55
323 A 350 GLU E H H X TS+ 0 0 -60.5 -43.6 175.9 54.5 108.4 13.2 319 -2.4 327 -1.9 0 0.0 0 0.0 8 42
324 A 351 LYS K H H X > TS+ 0 0 -58.8 -46.0 -177.6 48.8 108.8 16.4 320 -2.6 328 -1.4 0 0.0 327 -1.0 8 45
325 A 352 VAL V H H X 3 TS+ 0 0 -62.5 -37.0 -176.5 51.0 109.0 26.7 321 -2.4 329 -0.8 0 0.0 0 0.0 12 54
326 A 353 GLU E H H X 3 TS+ 0 0 -72.3 -19.8 175.4 59.6 104.6 34.3 322 -2.5 330 -0.8 0 0.0 0 0.0 10 41
327 A 354 LYS K H H < < TS+ 0 0 -72.3 -37.6 178.9 47.0 106.6 30.8 323 -1.9 0 0.0 324 -1.0 0 0.0 7 28
328 A 355 TYR Y H H < TS+ 0 0 -78.3 -17.2 -172.2 46.0 115.0 55.8 324 -1.4 0 0.0 0 0.0 0 0.0 10 30
329 A 356 LEU L H H < T 0 0 -103.5 -11.3 -178.5 999.9 999.9 55.0 325 -0.8 0 0.0 0 0.0 0 0.0 9 34
330 A 357 ALA A h < T 0 0 -63.4 999.9 999.9 999.9 999.9 123.4 326 -0.8 0 0.0 0 0.0 0 0.0 5 22
1dcuA.pdb
1DCU HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S BHHHHHHHHHHTTSS HHHHHHHHHHHHHHHHHHHHHHHHHHHTTS HHHHHHHHHHHHHHHHTTTTEEEEEE SS EEEEEETTS Kabs/Sand
chirality --------++++++++++-++--++++++++++++++++++++++++++++-- +++++++++++++++++++-----------+---------+-+ chirality
bends S SSSSSSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSSSS SS SSS bends
turns TTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33< >>3<< >3><3X>3<< >3><3< >33< 3-turns
bridge-2 b BBBB bridge-2
bridge-1 A AAAAAA AAAAAA bridge-1
sheets AAAAAA AAAAAA sheets
4-turns >>>>XXXX<<<< >>>>XXXXXXXXXXXXXXXXX<>>>XXXXXXXXXX<<5555< 5-turns
3-turns >>3<< >33< >33< 3-turns
bridge-2 CCCCC DDDDDDDD EEEEEE FFFFF GGGGG A bridge-2
bridge-1 BBBB CCCCC b D*DDDDDDD EEEEEE FFFFF GGGG*G bridge-1
sheets AAAAA AAAAAAAA AAAAAAAAA AAAAAA AAAAAAA AAAAAA sheets
4-turns >>>>XXXX<<<<>444< >444< 4-turns
summary SeEEEEESSS S gGGGgS EEEEEEEEe SS S B hHHHHHHHHHHhtTTTeEEEEEEEEEeSeEEEEEEeSSeEEEEEEETTTTEEEEEESS summary
sequence NYIVVFDPLDGSSNLDAAVSTGSIFGIYSPNDECLPNTLGTEEQRCIVNVCQPGSNLLAAGYCMYSSSVIFVLTIGKGVFVFTLDPLYGEFVLTQENLQI sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand S SEEE GGGGGGS HHHHHHHHHHHS TTS EE S HHHHHHHHHHH EEEE SSSTT SSBTTTTHHHHHHHHHHTT EEESSSSBG Kabs/Sand
chirality -++-+--+--++++++--+++++++++++---+-+----+++-+-++++++++++-+---+----++-+--+--++++++++++++++-+--+--++--+ chirality
bends S S SSSSSSS SSSSSSSSSSSS SSS S SSSSSSSSSSS SSSSS SS SSSSSSSSSSSSSSSS SSSS S bends
turns TTTTTTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTT TT turns
5-turns >>555<< >5555< 5-turns
3-turns >>3XX3<<>33X33<>>><<< >33< >33< >>3<< >> 3-turns
bridge-2 ii JJJJ D bridge-2
bridge-1 hh hh ii C KKK D bridge-1
sheets BBB BB BBBB BBB sheets
4-turns >>>>XXXXX<<<< >>>>XXXXX<<<< >444X>>>XXXX<<<< 4-turns
summary S eEEE gGGGGGGghHHHHHHHHHHHh tTTt EEe ShHHHHHHHHHHHheEEEE SStTTtSSBTTThHHHHHHHHHHhTtEEESSSSBG summary
sequence PKSGKIYSFNEGNYKLWDENLKKYIDDLKEPGPSGKPYSARYIGSLVGDFHRTLLYGGIYGYPRDKKSKNGKLRLLYECAPMSFIVEQAGGKGSDGHQRV sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand GGS STT B EEEE HHHHHHHHHHH Kabs/Sand
chirality ++--++-++----++++-++++++++++ chirality
bends SSS SSS S SSSSSSSSSS bends
turns TTT TTTT TTTTTTTTTTTTT turns
5-turns 5-turns
3-turns 3<< >33< >33< >33< 3-turns
bridge-2 KKK bridge-2
bridge-1 C JJJJ bridge-1
sheets BBBB sheets
4-turns >>>>XXXXX<<<< 4-turns
summary GGg tTTtB EEEEhHHHHHHHHHHHh summary
sequence LDIQPTEIHQRVPLYIGSTEEVEKVEKYLA sequence
310 320 330
Messages
chain break between 56(A 67 ) and 57(A 76 )
chain break between 136(A 155 ) and 137(A 164 )