Secondary structure calculation program - copyright by David Keith Smith, 1989
1pfo-.pdb
1PFO TOXIN MOL_ID: 1; MOL_ID: 1;
Sequence length - 471
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 30 ASP D 0 0 999.9 41.3 -179.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 10 23
2 31 ILE I t > T - 0 0 -47.7 -170.6 177.6 -78.8 999.9 64.3 0 0.0 5 -0.9 0 0.0 0 0.0 7 18
3 32 THR T T T 3 TS+ 0 0 -84.1 24.6 -177.2 86.8 120.4 89.1 0 0.0 0 0.0 0 0.0 0 0.0 4 12
4 33 ASP D T T 3 TS- 0 0 -104.6 -12.5 -178.5 -137.3 88.8 62.4 0 0.0 0 0.0 0 0.0 0 0.0 6 22
5 34 LYS K S t < TS+ 0 0 61.3 5.7 177.3 106.5 77.4 58.6 2 -0.9 7 -0.8 0 0.0 0 0.0 6 19
6 35 ASN N + 0 0 -112.0 88.9 -172.4 146.0 39.4 148.3 0 0.0 0 0.0 0 0.0 0 0.0 11 29
7 36 GLN Q + 0 0 -132.4 54.6 178.7 69.5 41.6 111.5 5 -0.8 0 0.0 0 0.0 0 0.0 12 29
8 37 SER S S h > > TS- 0 0 -167.0 116.1 -179.9 -129.2 78.3 141.2 0 0.0 12 -4.9 0 0.0 11 -0.6 10 34
9 38 ILE I H H > 3 TS+ 0 0 -39.8 -39.2 -179.8 51.7 113.3 31.8 0 0.0 13 -2.4 0 0.0 0 0.0 11 49
10 39 ASP D H H > 3 TS+ 0 0 -67.6 -45.7 179.1 34.5 117.4 25.9 0 0.0 14 -2.7 0 0.0 0 0.0 9 41
11 40 SER S H H > < TS+ 0 0 -76.2 -37.1 178.9 56.2 116.9 31.4 8 -0.6 15 -2.9 0 0.0 0 0.0 9 35
12 41 GLY G H H < TS+ 0 0 -58.5 -43.5 179.9 34.7 117.7 23.0 8 -4.9 0 0.0 0 0.0 0 0.0 11 44
13 42 ILE I H H < > TS+ 0 0 -78.8 -38.3 -179.1 51.2 118.8 30.9 9 -2.4 16 -1.1 0 0.0 0 0.0 13 55
14 43 SER S H H < 3 TS+ 0 0 -70.3 -30.3 -179.5 56.7 104.9 37.2 10 -2.7 0 0.0 0 0.0 0 0.0 8 38
15 44 SER S T h < 3 TS+ 0 0 -85.0 8.4 177.6 112.5 81.3 70.5 11 -2.9 0 0.0 0 0.0 0 0.0 7 35
16 45 LEU L t < T - 0 0 -75.6 146.9 179.4 -152.0 57.6 122.1 13 -1.1 0 0.0 0 0.0 0 0.0 10 38
17 46 SER S + 0 0 -129.1 111.7 -179.4 136.2 32.4 159.6 0 0.0 0 0.0 0 0.0 0 0.0 6 27
18 47 TYR Y - 0 0 -152.3 154.5 178.3 -112.9 55.0 174.0 0 0.0 20 -0.9 0 0.0 0 0.0 8 32
19 48 ASN N t > > T - 0 0 -89.0 108.8 -178.3 -162.1 24.3 143.1 0 0.0 22 -1.5 0 0.0 23 -1.5 6 34
20 49 ARG R T T 4 3 TS+ 0 0 -62.7 -28.0 -178.7 51.9 90.2 35.2 18 -0.9 0 0.0 0 0.0 0 0.0 7 43
21 50 ASN N T T 4 3 TS+ 0 0 -88.3 -0.1 -179.3 38.5 116.7 62.4 0 0.0 0 0.0 0 0.0 0 0.0 9 38
22 51 GLU E T T 4 < TS+ 0 0 -125.2 -9.2 -179.1 74.5 96.6 61.1 19 -1.5 0 0.0 0 0.0 0 0.0 7 34
23 52 VAL V S t < TS+ 0 0 -76.0 -32.8 -178.8 30.8 108.4 32.9 19 -1.5 0 0.0 0 0.0 0 0.0 11 45
24 53 LEU L S S S+ 0 0 -108.9 11.1 -178.8 116.3 95.0 75.5 0 0.0 0 0.0 0 0.0 0 0.0 15 50
25 54 ALA A - 0 0 -86.0 148.9 178.9 -171.3 40.1 122.5 0 0.0 0 0.0 0 0.0 0 0.0 11 43
26 55 SER S E E Aa - 348 0 -140.5 125.8 179.0 -153.8 11.5 170.6 347 -3.3 349 -0.9 0 0.0 28 -0.7 9 45
27 56 ASN N E E Aa - 349 0 -101.9 112.3 179.4 -150.8 19.3 153.0 0 0.0 0 0.0 0 0.0 0 0.0 9 37
28 57 GLY G e - 0 0 -72.8 176.3 179.6 -30.2 54.1 97.7 349 -1.1 0 0.0 26 -0.7 0 0.0 9 38
29 58 ASP D - 0 0 -30.2 120.5 178.0 -164.3 56.6 84.4 0 0.0 351 -1.3 0 0.0 31 -0.7 8 30
30 59 LYS K + 0 0 -112.9 108.9 -174.2 166.9 31.1 168.7 0 0.0 0 0.0 0 0.0 0 0.0 8 24
31 60 ILE I - 0 0 -138.5 165.3 -171.5 -171.1 33.9 156.9 29 -0.7 0 0.0 0 0.0 0 0.0 6 26
32 61 GLU E + 0 0 -134.9 -6.4 -178.0 93.9 42.6 54.7 0 0.0 34 -0.5 0 0.0 0 0.0 4 19
33 62 SER S + 0 0 -111.8 126.7 179.1 115.4 41.1 144.6 0 0.0 0 0.0 0 0.0 0 0.0 4 23
34 63 PHE F - 0 0 -165.7 166.3 178.4 -106.6 53.8 172.0 32 -0.5 0 0.0 0 0.0 0 0.0 5 31
35 64 VAL V - 0 0 -98.8 134.1 -180.0 -142.1 24.5 146.4 0 0.0 0 0.0 0 0.0 0 0.0 9 32
36 65 PRO P S e S+ 0 0 -64.7 -46.7 179.5 14.7 82.0 19.6 0 0.0 51 -2.9 0 0.0 0 0.0 9 32
37 66 LYS K E E AB - 50 0 -129.2 153.2 -178.1 -179.2 68.0 160.2 0 0.0 0 0.0 0 0.0 0 0.0 12 35
38 67 GLU E E E AB - 49 0 -152.4 146.8 178.9 -149.0 18.2 176.4 49 -1.7 49 -1.7 0 0.0 0 0.0 13 42
39 68 GLY G E E AB + 48 0 -119.5 125.5 -177.9 178.0 22.4 168.0 0 0.0 0 0.0 0 0.0 0 0.0 10 47
40 69 LYS K E E AB - 47 0 -134.3 132.0 178.8 -149.1 18.6 171.5 47 -2.7 47 -3.9 0 0.0 0 0.0 7 44
41 70 LYS K E E AB + 46 0 -96.8 140.8 -178.9 170.1 20.2 141.6 0 0.0 0 0.0 0 0.0 0 0.0 9 35
42 71 ALA A e - 0 0 -154.0 98.5 -178.8 -47.5 61.5 137.7 45 -1.7 0 0.0 0 0.0 0 0.0 7 29
43 72 GLY G S S S- 0 0 77.0 -127.6 179.5 -16.2 124.5 129.2 0 0.0 0 0.0 0 0.0 0 0.0 4 22
44 73 ASN N S e S+ 0 0 -101.7 35.1 -179.4 85.7 124.4 96.3 0 0.0 362 -1.8 0 0.0 0 0.0 8 30
45 74 LYS K E E A C - 0 361 -133.5 166.4 177.9 -148.1 60.9 149.6 0 0.0 42 -1.7 0 0.0 0 0.0 11 39
46 75 PHE F E E ABC - 41 360 -135.4 115.8 -179.0 -160.5 19.1 167.1 360 -2.2 360 -2.6 0 0.0 0 0.0 13 41
47 76 ILE I E E ABC - 40 359 -103.7 128.8 178.7 -162.7 3.4 150.5 40 -3.9 40 -2.7 0 0.0 49 -0.6 14 46
48 77 VAL V E E ABC - 39 358 -113.4 112.6 -178.3 -168.5 11.9 158.8 358 -2.4 358 -0.9 0 0.0 0 0.0 11 52
49 78 VAL V E E ABC - 38 357 -103.8 139.3 179.2 -165.5 5.4 144.5 38 -1.7 38 -1.7 47 -0.6 0 0.0 11 51
50 79 GLU E E E ABC - 37 356 -124.6 135.5 -178.2 -154.8 7.9 168.2 356 -2.0 356 -1.9 0 0.0 0 0.0 10 42
51 80 ARG R E E A C + 0 355 -122.9 128.7 177.7 172.9 15.4 161.0 36 -2.9 0 0.0 0 0.0 0 0.0 12 39
52 81 GLN Q E E A C - 0 354 -115.2 164.3 176.3 -123.1 31.6 137.5 354 -2.0 354 -2.0 0 0.0 0 0.0 8 30
53 82 LYS K E E A C - 0 353 -110.5 135.6 179.9 -175.2 33.1 159.6 0 0.0 0 0.0 0 0.0 0 0.0 8 30
54 83 ARG R E E A C - 0 352 -129.0 160.6 -179.8 -147.7 13.8 152.6 352 -2.8 352 -1.9 0 0.0 0 0.0 8 35
55 84 SER S E E A C - 0 351 -136.0 130.4 -178.1 -164.6 7.6 172.6 0 0.0 0 0.0 0 0.0 0 0.0 8 33
56 85 LEU L E E A C - 0 350 -119.2 130.5 179.6 -171.6 2.9 160.5 350 -2.9 350 -2.1 0 0.0 0 0.0 11 38
57 86 THR T E E A C + 0 349 -120.7 133.0 -179.6 175.1 10.5 165.4 0 0.0 0 0.0 0 0.0 0 0.0 9 33
58 87 THR T E E A C - 0 348 -140.0 155.0 -179.5 -179.5 23.7 166.1 348 -2.9 348 -2.5 0 0.0 0 0.0 9 36
59 88 SER S - 0 0 -147.0 58.6 -179.7 -177.7 21.2 114.3 0 0.0 0 0.0 0 0.0 0 0.0 8 38
60 89 PRO P - 0 0 -64.4 148.8 178.6 -174.3 17.3 107.5 0 0.0 346 -2.0 0 0.0 0 0.0 9 42
61 90 VAL V S S S+ 0 0 -112.1 -20.0 178.1 78.6 71.8 59.0 0 0.0 63 -0.7 0 0.0 0 0.0 10 47
62 91 ASP D S S S- 0 0 -91.7 115.1 -177.7 -153.4 77.0 147.2 0 0.0 64 -0.6 0 0.0 0 0.0 8 51
63 92 ILE I E E BD - 333 0 -103.4 122.9 -178.8 -125.7 10.3 147.4 333 -3.7 333 -1.8 61 -0.7 0 0.0 9 63
64 93 SER S E E BD - 332 0 -64.7 133.1 179.7 -139.6 19.1 111.1 62 -0.6 0 0.0 0 0.0 0 0.0 11 66
65 94 ILE I e - 0 0 -97.2 139.7 -178.7 -162.9 10.1 140.7 331 -2.4 0 0.0 0 0.0 0 0.0 11 59
66 95 ILE I S S S+ 0 0 -83.8 -69.0 -178.8 38.3 77.7 14.5 0 0.0 68 -1.4 0 0.0 0 0.0 10 53
67 96 ASP D t > > T - 0 0 -90.5 76.1 -178.5 -171.7 68.9 125.3 0 0.0 71 -2.3 0 0.0 70 -1.5 7 45
68 97 SER S T T 4 3 TS+ 0 0 -33.8 -53.1 -179.9 36.1 82.1 40.2 66 -1.4 0 0.0 0 0.0 0 0.0 12 47
69 98 VAL V T T 4 3 TS+ 0 0 -104.2 52.4 179.1 37.4 125.6 109.5 0 0.0 0 0.0 0 0.0 0 0.0 9 36
70 99 ASN N T T 4 < TS+ 0 0 -167.6 -15.9 177.9 102.1 88.6 80.9 67 -1.5 72 -0.8 0 0.0 0 0.0 5 32
71 100 ASP D t < T - 0 0 -82.0 109.9 -179.5 -163.1 57.5 139.1 67 -2.3 73 -0.6 0 0.0 0 0.0 9 43
72 101 ARG R + 0 0 -93.3 49.0 178.4 146.4 34.3 106.5 70 -0.8 0 0.0 0 0.0 0 0.0 6 46
73 102 THR T + 0 0 -84.7 134.8 -179.9 171.4 20.2 134.6 71 -0.6 0 0.0 0 0.0 0 0.0 9 60
74 103 TYR Y t > T - 0 0 -145.3 147.9 179.8 -91.2 42.6 174.1 0 0.0 77 -1.2 0 0.0 0 0.0 11 65
75 104 PRO P T T 3 TS+ 0 0 -60.8 123.3 -179.9 30.7 114.7 115.2 0 0.0 0 0.0 0 0.0 0 0.0 14 68
76 105 GLY G T T 3 TS+ 0 0 102.3 18.9 179.8 136.6 87.9 49.6 239 -2.6 0 0.0 0 0.0 0 0.0 12 68
77 106 ALA A e < T - 0 0 -93.0 165.8 179.3 -123.7 50.5 119.7 74 -1.2 239 -2.3 0 0.0 0 0.0 13 67
78 107 LEU L E E BE + 238 0 -114.6 131.5 -178.7 169.3 33.7 161.4 0 0.0 93 -1.9 0 0.0 0 0.0 11 70
79 108 GLN Q E E BEA - 237 92 -136.5 162.9 178.3 -117.3 32.0 154.2 237 -1.8 237 -1.8 0 0.0 0 0.0 12 65
80 109 LEU L E E BE - 236 0 -100.2 147.6 179.2 -129.2 25.2 141.4 91 -1.3 82 -0.9 0 0.0 0 0.0 15 57
81 110 ALA A e + 0 0 -100.2 104.3 179.6 101.5 62.2 148.9 235 -1.7 0 0.0 0 0.0 0 0.0 14 60
82 111 ASP D S h > TS- 0 0 -158.3 -165.7 -178.8 -61.6 87.7 147.8 80 -0.9 86 -1.7 0 0.0 0 0.0 12 45
83 112 LYS K H H > TS+ 0 0 -66.6 -20.8 178.8 60.9 125.2 43.9 0 0.0 87 -0.9 0 0.0 0 0.0 7 38
84 113 ALA A H H 4 >>TS+ 0 0 -70.7 -46.1 179.4 48.2 104.0 20.4 0 0.0 89 -1.9 0 0.0 87 -0.7 10 34
85 114 LEU L H H 4 >5TS+ 0 0 -58.0 -43.4 -179.4 52.2 110.9 23.2 0 0.0 88 -1.7 0 0.0 0 0.0 12 56
86 115 VAL V H H < 35TS+ 0 0 -65.5 -23.1 -179.9 58.1 103.1 43.4 82 -1.7 0 0.0 0 0.0 0 0.0 12 53
87 116 GLU E T h < <5TS- 0 0 -91.1 12.1 179.2 -108.4 121.1 77.0 83 -0.9 0 0.0 84 -0.7 0 0.0 8 40
88 117 ASN N T T <5TS+ 0 0 64.0 34.5 178.1 92.2 100.3 36.4 85 -1.7 0 0.0 0 0.0 0 0.0 10 49
89 118 ARG R t T - 0 0 -57.7 143.2 180.0 -104.2 59.3 105.7 0 0.0 109 -0.7 0 0.0 0 0.0 9 49
107 136 PRO P T T 3 TS+ 0 0 -70.7 154.6 177.8 25.0 96.4 109.2 0 0.0 0 0.0 0 0.0 0 0.0 5 34
108 137 GLY G T T 3 TS+ 0 0 70.6 21.2 179.6 94.0 93.0 47.6 0 0.0 0 0.0 0 0.0 0 0.0 5 25
109 138 LEU L t X T + 0 0 -125.4 15.3 -180.0 151.9 48.2 81.6 106 -0.7 112 -2.5 0 0.0 0 0.0 8 30
110 139 LYS K T T 3 TS+ 0 0 -51.9 124.7 -180.0 16.7 71.9 104.3 0 0.0 0 0.0 0 0.0 0 0.0 6 22
111 140 GLY G T T 3 TS+ 0 0 98.4 -23.6 179.4 55.6 126.4 84.1 0 0.0 0 0.0 0 0.0 0 0.0 5 19
112 141 GLU E S t < TS+ 0 0 -134.7 45.8 -179.2 97.2 73.5 103.7 109 -2.5 0 0.0 0 0.0 0 0.0 5 29
113 142 ASN N e + 0 0 -118.8 16.4 -179.4 90.1 66.3 82.6 0 0.0 104 -1.6 0 0.0 0 0.0 11 37
114 143 SER S E E BF + 103 0 -117.6 154.1 179.0 172.8 44.1 147.5 0 0.0 0 0.0 0 0.0 0 0.0 10 41
115 144 ILE I E E BF - 102 0 -157.9 139.9 179.1 -125.7 28.4 165.0 102 -1.5 102 -2.5 0 0.0 0 0.0 9 38
116 145 LYS K E E BF - 101 0 -89.3 135.6 179.1 -155.8 17.8 137.0 0 0.0 118 -0.6 0 0.0 0 0.0 8 37
117 146 VAL V E E BF - 100 0 -114.7 104.6 -178.5 -169.6 5.7 158.2 100 -3.2 100 -1.7 0 0.0 0 0.0 12 42
118 147 ASP D S S S+ 0 0 -59.5 -55.2 178.4 34.0 82.4 17.6 116 -0.6 0 0.0 0 0.0 0 0.0 7 33
119 148 ASP D S S S- 0 0 -106.6 99.7 -179.5 -153.1 82.3 147.4 0 0.0 121 -1.3 0 0.0 0 0.0 10 34
120 149 PRO P + 0 0 -75.9 92.7 179.5 140.0 38.4 123.8 0 0.0 0 0.0 0 0.0 0 0.0 13 48
121 150 THR T h > T - 0 0 -129.6 154.3 -179.3 -105.0 66.6 156.5 119 -1.3 125 -2.8 0 0.0 0 0.0 7 40
122 151 TYR Y H H > TS+ 0 0 -44.9 -51.7 -179.6 40.9 124.3 23.5 0 0.0 126 -2.0 0 0.0 0 0.0 10 46
123 152 GLY G H H > TS+ 0 0 -66.9 -36.1 -179.6 48.1 116.7 31.9 0 0.0 127 -1.1 0 0.0 0 0.0 6 31
124 153 LYS K H H > TS+ 0 0 -79.3 -22.0 178.4 44.5 114.4 43.9 0 0.0 128 -0.9 0 0.0 0 0.0 10 33
125 154 VAL V H H X TS+ 0 0 -87.0 -32.9 179.2 58.0 109.2 35.8 121 -2.8 129 -2.9 0 0.0 0 0.0 13 53
126 155 SER S H H X TS+ 0 0 -61.9 -35.6 179.8 48.0 107.6 32.9 122 -2.0 130 -1.8 0 0.0 0 0.0 9 50
127 156 GLY G H H X TS+ 0 0 -72.7 -39.7 179.2 50.7 109.8 28.4 123 -1.1 131 -2.1 0 0.0 0 0.0 8 38
128 157 ALA A H H X TS+ 0 0 -62.6 -45.0 179.3 50.3 110.2 22.1 124 -0.9 132 -2.8 0 0.0 0 0.0 10 41
129 158 ILE I H H X TS+ 0 0 -58.5 -42.9 178.9 50.4 110.4 23.8 125 -2.9 133 -2.4 0 0.0 0 0.0 11 59
130 159 ASP D H H X TS+ 0 0 -63.0 -35.5 178.4 53.4 108.1 34.0 126 -1.8 134 -1.9 0 0.0 0 0.0 8 46
131 160 GLU E H H X TS+ 0 0 -62.1 -55.3 179.9 49.0 108.6 12.4 127 -2.1 135 -2.4 0 0.0 0 0.0 8 36
132 161 LEU L H H X TS+ 0 0 -50.9 -46.5 179.8 48.5 111.7 27.0 128 -2.8 136 -1.9 0 0.0 0 0.0 12 47
133 162 VAL V H H X TS+ 0 0 -66.2 -32.7 178.9 54.0 108.6 32.1 129 -2.4 137 -2.2 0 0.0 0 0.0 9 49
134 163 SER S H H X TS+ 0 0 -66.2 -39.7 179.1 55.0 105.2 25.1 130 -1.9 138 -2.1 0 0.0 0 0.0 8 38
135 164 LYS K H H X TS+ 0 0 -57.4 -47.2 179.2 47.7 108.3 21.6 131 -2.4 139 -2.2 0 0.0 0 0.0 8 33
136 165 TRP W H H X TS+ 0 0 -60.3 -42.8 -179.5 49.2 112.9 23.3 132 -1.9 140 -2.7 0 0.0 0 0.0 11 41
137 166 ASN N H H < TS+ 0 0 -68.2 -28.5 179.0 53.0 108.3 39.9 133 -2.2 0 0.0 0 0.0 0 0.0 12 34
138 167 GLU E H H < > TS+ 0 0 -73.1 -39.9 179.8 44.9 112.8 25.5 134 -2.1 141 -0.7 0 0.0 0 0.0 7 23
139 168 LYS K H H < 3 TS+ 0 0 -68.7 -44.6 -179.6 33.8 123.9 23.6 135 -2.2 0 0.0 0 0.0 0 0.0 6 24
140 169 TYR Y T h < > TS+ 0 0 -114.2 67.3 -177.9 162.7 74.4 124.1 136 -2.7 143 -1.5 0 0.0 0 0.0 7 24
141 170 SER S T T < TS+ 0 0 -59.0 -24.1 -179.3 48.6 71.1 51.1 138 -0.7 0 0.0 0 0.0 0 0.0 7 19
142 171 SER S T T 3 TS+ 0 0 -104.2 10.3 179.4 83.1 92.2 72.0 0 0.0 144 -0.7 0 0.0 0 0.0 4 15
143 172 THR T t < T + 0 0 -116.0 91.3 -177.3 160.8 46.3 147.9 140 -1.5 0 0.0 0 0.0 0 0.0 7 26
144 173 HIS H e + 0 0 -88.6 -16.3 176.8 34.0 63.6 53.9 142 -0.7 324 -1.5 0 0.0 325 -0.7 9 27
145 174 THR T E E CH - 323 0 -141.7 143.7 179.9 -171.4 63.1 177.6 0 0.0 0 0.0 0 0.0 0 0.0 9 34
146 175 LEU L E E CH - 322 0 -128.4 158.4 178.9 -94.5 36.4 151.6 322 -2.6 322 -2.7 0 0.0 0 0.0 9 35
147 176 PRO P E E CH - 321 0 -69.7 148.0 178.4 -122.4 44.7 118.5 0 0.0 0 0.0 0 0.0 0 0.0 8 30
148 177 ALA A e - 0 0 -87.8 156.1 177.9 -107.2 23.8 126.5 320 -2.2 150 -1.2 0 0.0 0 0.0 10 42
149 178 ARG R E E BI - 200 0 -82.9 100.2 -179.5 -155.0 43.6 137.5 200 -2.7 200 -2.3 0 0.0 0 0.0 8 37
150 179 THR T E E BI - 199 0 -84.8 134.9 178.0 -169.4 14.3 129.2 148 -1.2 0 0.0 0 0.0 0 0.0 9 35
151 180 GLN Q E E BI - 198 0 -122.6 118.9 -177.9 -153.6 12.7 170.7 198 -2.2 198 -2.8 0 0.0 0 0.0 9 39
152 181 TYR Y E E BI + 197 0 -103.2 130.4 177.8 178.2 14.8 146.7 0 0.0 0 0.0 0 0.0 0 0.0 8 34
153 182 SER S E E BI - 196 0 -124.2 147.9 -178.4 -179.9 3.5 159.1 196 -2.2 196 -2.3 0 0.0 0 0.0 8 36
154 183 GLU E E E BI + 195 0 -150.3 142.4 -179.2 148.1 10.1 173.6 0 0.0 0 0.0 0 0.0 0 0.0 9 42
155 184 SER S E E BI - 194 0 -174.2 149.8 177.7 -113.5 40.5 159.9 194 -1.1 194 -3.2 0 0.0 0 0.0 10 45
156 185 MET M E E BI - 193 0 -84.5 154.5 179.9 -119.2 38.9 124.2 0 0.0 0 0.0 0 0.0 0 0.0 10 58
157 186 VAL V e + 0 0 -102.1 130.6 179.1 149.0 46.0 147.4 192 -2.8 0 0.0 0 0.0 0 0.0 12 62
158 187 TYR Y + 0 0 -124.0 -38.2 179.9 0.1 69.8 52.3 0 0.0 0 0.0 0 0.0 0 0.0 13 58
159 188 SER S h > T - 0 0 -153.2 157.4 179.5 -110.2 67.0 170.1 0 0.0 163 -2.4 0 0.0 0 0.0 11 55
160 189 LYS K H H > TS+ 0 0 -54.7 -47.6 179.8 43.2 119.9 22.6 0 0.0 164 -1.5 0 0.0 0 0.0 9 53
161 190 SER S H H > TS+ 0 0 -68.4 -36.1 179.9 52.6 112.5 33.0 0 0.0 165 -1.7 0 0.0 0 0.0 11 50
162 191 GLN Q H H > TS+ 0 0 -65.1 -52.6 -178.8 44.1 111.6 16.4 0 0.0 166 -2.2 0 0.0 0 0.0 13 52
163 192 ILE I H H X TS+ 0 0 -65.1 -31.9 178.9 53.8 111.3 36.8 159 -2.4 167 -2.5 0 0.0 0 0.0 14 57
164 193 SER S H H X >TS+ 0 0 -67.8 -49.2 179.2 41.9 113.2 17.6 160 -1.5 168 -1.9 0 0.0 169 -1.3 11 61
165 194 SER S H H < 5TS+ 0 0 -63.7 -37.9 -179.8 52.9 115.4 29.1 161 -1.7 0 0.0 0 0.0 0 0.0 12 53
166 195 ALA A H H < 5TS+ 0 0 -64.0 -49.0 -180.0 27.4 122.0 21.2 162 -2.2 0 0.0 0 0.0 0 0.0 8 51
167 196 LEU L H H < 5TS- 0 0 -91.1 -10.3 179.6 -126.7 102.8 57.2 163 -2.5 0 0.0 0 0.0 0 0.0 10 54
168 197 ASN N T h < 5T + 0 0 63.5 47.2 179.2 123.2 66.7 21.7 164 -1.9 0 0.0 0 0.0 0 0.0 10 60
169 198 VAL V S t > T - 0 0 -69.4 135.9 179.2 -132.0 32.8 122.3 0 0.0 174 -1.0 0 0.0 173 -0.8 11 51
171 200 ALA A H H > 3 TS+ 0 0 -57.8 -34.1 179.7 65.0 105.3 31.1 0 0.0 175 -2.8 0 0.0 0 0.0 10 45
172 201 LYS K H H > 3 TS+ 0 0 -56.3 -40.5 -179.9 57.5 95.4 28.1 0 0.0 176 -3.6 0 0.0 0 0.0 7 34
173 202 VAL V H H > <>TS+ 0 0 -59.4 -40.3 -179.8 39.5 112.5 27.5 170 -0.8 177 -2.0 0 0.0 178 -0.8 10 50
174 203 LEU L H H X >TS+ 0 0 -77.0 -42.2 179.1 44.9 119.8 24.8 170 -1.0 179 -0.7 0 0.0 178 -0.6 11 57
175 204 GLU E H H < 5TS+ 0 0 -66.1 -42.2 -178.4 33.0 125.6 24.3 171 -2.8 0 0.0 0 0.0 0 0.0 10 41
176 205 ASN N H H < 5TS+ 0 0 -82.7 -48.1 -178.6 31.0 128.0 24.3 172 -3.6 0 0.0 0 0.0 0 0.0 8 31
177 206 SER S H H < 5TS+ 0 0 -81.6 -44.4 179.8 25.4 134.7 25.7 173 -2.0 0 0.0 0 0.0 0 0.0 9 42
178 207 LEU L T h < > T + 0 0 -80.7 84.3 -177.9 178.4 23.3 125.9 179 -0.6 185 -2.1 0 0.0 184 -0.6 7 38
182 211 PHE F H H > 3 TS+ 0 0 -63.2 -20.0 179.7 54.4 77.3 45.9 180 -1.7 186 -1.7 0 0.0 0 0.0 9 41
183 212 ASN N H H > 3 TS+ 0 0 -83.1 -31.5 178.9 49.4 107.1 34.3 0 0.0 187 -2.2 0 0.0 0 0.0 6 29
184 213 ALA A H H 4 <>TS+ 0 0 -70.1 -41.5 178.5 48.7 112.4 24.6 181 -0.6 189 -3.9 0 0.0 190 -0.9 9 29
185 214 VAL V H H < >5TS+ 0 0 -60.2 -50.1 179.5 52.5 110.3 17.9 181 -2.1 188 -2.0 0 0.0 0 0.0 14 46
186 215 ALA A H H < 35TS+ 0 0 -53.2 -47.7 179.8 41.6 113.2 26.2 182 -1.7 0 0.0 0 0.0 0 0.0 9 43
187 216 ASN N T h < 35TS- 0 0 -85.6 14.4 -178.2 -120.1 114.6 73.7 183 -2.2 0 0.0 0 0.0 0 0.0 7 41
188 217 ASN N T T <5TS+ 0 0 45.8 49.6 178.8 130.1 76.3 24.8 185 -2.0 0 0.0 0 0.0 0 0.0 9 52
189 218 GLU E S t > TS- 0 0 -150.7 132.5 -179.1 -129.7 76.6 164.6 0 0.0 214 -1.6 0 0.0 215 -0.6 7 34
212 241 PRO P H H > > TS+ 0 0 -46.9 -36.9 -179.2 61.6 109.7 33.2 0 0.0 215 -1.3 0 0.0 216 -1.0 12 55
213 242 SER S H H 4 3 TS+ 0 0 -60.4 -37.8 -178.9 67.6 88.4 34.1 0 0.0 0 0.0 0 0.0 0 0.0 9 43
214 243 ASP D H H 4 < TS+ 0 0 -58.1 -21.8 179.2 50.6 101.3 43.6 211 -1.6 0 0.0 0 0.0 0 0.0 9 43
215 244 LEU L H H < < TS+ 0 0 -81.1 -43.9 -178.4 70.9 102.9 26.1 212 -1.3 98 -3.0 211 -0.6 0 0.0 11 52
216 245 PHE F B h < B TS- 97 0 -82.5 139.6 177.4 -117.6 86.1 120.3 212 -1.0 0 0.0 0 0.0 0 0.0 12 48
217 246 ASP D t > T - 0 0 -65.6 149.2 -177.8 -110.8 37.5 115.4 96 -2.6 220 -1.8 0 0.0 0 0.0 11 33
218 247 ASP D T T 3 TS+ 0 0 -62.9 -13.2 -180.0 67.3 112.6 52.2 0 0.0 0 0.0 0 0.0 0 0.0 6 27
219 248 SER S T T 3 TS+ 0 0 -84.5 -6.1 179.2 94.3 80.9 56.9 0 0.0 0 0.0 0 0.0 0 0.0 6 23
220 249 VAL V t < T - 0 0 -88.4 131.1 -179.7 -160.0 63.1 137.0 217 -1.8 0 0.0 0 0.0 0 0.0 10 34
221 250 THR T h > > T - 0 0 -109.8 158.9 179.6 -111.0 33.4 138.1 0 0.0 225 -1.4 0 0.0 224 -0.6 11 39
222 251 PHE F H H > 3 TS+ 0 0 -57.1 -24.0 179.9 63.4 118.7 38.7 0 0.0 226 -1.9 0 0.0 0 0.0 13 47
223 252 ASN N H H > 3 TS+ 0 0 -65.5 -48.2 -179.7 52.9 96.9 20.0 0 0.0 227 -2.9 0 0.0 0 0.0 9 37
224 253 ASP D H H > < TS+ 0 0 -55.4 -38.6 -179.8 52.8 108.8 28.1 221 -0.6 228 -1.8 0 0.0 0 0.0 8 36
225 254 LEU L H H < >TS+ 0 0 -64.6 -46.1 -179.8 44.3 110.2 24.4 221 -1.4 230 -2.4 0 0.0 0 0.0 10 53
226 255 LYS K H H < >5TS+ 0 0 -65.6 -40.2 178.9 54.9 111.7 24.7 222 -1.9 229 -1.4 0 0.0 0 0.0 9 45
227 256 GLN Q H H < 35TS+ 0 0 -58.0 -37.5 179.9 52.8 106.1 29.1 223 -2.9 0 0.0 0 0.0 0 0.0 7 31
228 257 LYS K T h < 35TS- 0 0 -76.1 -10.6 178.3 -85.0 136.2 55.0 224 -1.8 0 0.0 0 0.0 0 0.0 7 33
229 258 GLY G T T <5TS+ 0 0 125.3 -4.9 -180.0 146.6 75.9 65.8 226 -1.4 0 0.0 0 0.0 0 0.0 8 34
230 259 VAL V t TS- 234 0 -166.1 -173.9 -179.7 -74.5 72.2 155.6 234 -0.9 234 -0.7 0 0.0 0 0.0 8 42
232 261 ASN N T T 3 TS+ 0 0 -69.2 -31.0 178.8 37.7 133.2 36.0 0 0.0 0 0.0 0 0.0 0 0.0 8 38
233 262 GLU E T T 3 TS+ 0 0 -102.5 11.3 178.2 50.2 120.1 75.0 0 0.0 0 0.0 0 0.0 0 0.0 9 39
234 263 ALA A B B C < TS- 231 0 -141.7 55.8 -180.0 -176.4 80.3 112.1 231 -0.7 231 -0.9 0 0.0 0 0.0 11 49
235 264 PRO P e - 0 0 -57.2 142.6 179.9 -103.4 31.1 102.4 0 0.0 81 -1.7 0 0.0 0 0.0 14 59
236 265 PRO P E E BE - 80 0 -70.7 148.7 -179.8 -178.3 42.8 110.0 0 0.0 338 -2.4 0 0.0 0 0.0 13 68
237 266 LEU L E E BEK - 79 337 -144.0 159.9 176.6 -145.0 20.3 164.7 79 -1.8 79 -1.8 0 0.0 0 0.0 12 75
238 267 MET M E E BEK - 78 336 -126.8 139.5 178.6 -119.9 26.7 167.9 336 -2.4 336 -2.7 0 0.0 240 -0.7 13 68
239 268 VAL V E E B K + 0 335 -77.9 116.6 -179.1 173.1 35.0 135.0 77 -2.3 76 -2.6 0 0.0 0 0.0 17 66
240 269 SER S E E B * + 0 0 -99.6 -16.2 -175.9 29.1 61.3 49.7 334 -1.8 206 -1.5 238 -0.7 0 0.0 14 55
241 270 ASN N E E BJK - 205 334 -149.3 136.8 176.6 -176.5 54.7 175.3 334 -1.7 334 -2.1 0 0.0 0 0.0 12 58
242 271 VAL V E E BJK - 204 333 -137.2 127.2 178.1 -153.1 13.3 174.0 204 -1.5 204 -2.1 0 0.0 0 0.0 16 63
243 272 ALA A E E BJK - 203 332 -98.2 138.3 -179.2 -156.2 14.3 145.5 332 -2.5 331 -3.7 0 0.0 332 -1.3 13 57
244 273 TYR Y E E BJK + 202 330 -117.7 143.5 178.9 63.3 44.7 155.7 202 -2.4 201 -3.4 0 0.0 202 -0.8 13 69
245 274 GLY G E E BJ S- 200 0 155.7 -129.7 178.1 -78.3 72.1 159.7 329 -2.1 296 -2.0 0 0.0 0 0.0 16 62
246 275 ARG R E E BJL - 199 295 -165.2 167.7 -178.9 -128.2 26.7 165.2 199 -1.8 199 -2.9 0 0.0 0 0.0 14 63
247 276 THR T E E BJL - 198 294 -131.9 141.2 177.7 -150.8 5.2 168.8 294 -2.4 294 -2.8 0 0.0 249 -0.6 12 68
248 277 ILE I E E BJL - 197 293 -110.5 121.5 178.7 -166.4 16.3 162.1 197 -1.8 197 -3.0 0 0.0 0 0.0 15 65
249 278 TYR Y E E BJL - 196 292 -109.2 139.3 -179.3 -170.0 4.1 152.7 292 -2.4 292 -2.1 247 -0.6 0 0.0 13 71
250 279 VAL V E E BJL - 195 291 -131.7 137.4 177.6 -161.9 7.8 172.7 195 -2.2 195 -2.5 0 0.0 0 0.0 13 66
251 280 LYS K E E BJL - 194 290 -121.3 130.2 178.7 -167.4 0.7 168.4 290 -2.6 290 -2.3 0 0.0 0 0.0 12 68
252 281 LEU L E E BJL + 193 289 -113.6 128.8 -174.0 179.2 20.6 166.9 193 -2.6 193 -2.5 0 0.0 0 0.0 12 68
253 282 GLU E E E BJL + 192 288 -140.4 137.7 179.4 170.2 9.5 173.8 288 -2.0 288 -2.1 0 0.0 0 0.0 11 61
254 283 THR T E E BJL - 191 287 -146.0 160.4 179.2 -143.5 36.7 165.6 191 -1.6 191 -2.3 0 0.0 0 0.0 13 56
255 284 THR T S e S+ 0 0 -98.1 -2.6 179.5 113.3 71.6 65.7 286 -1.4 0 0.0 0 0.0 0 0.0 9 53
256 285 SER S - 0 0 -70.6 141.3 177.9 -166.2 50.7 117.5 0 0.0 0 0.0 0 0.0 0 0.0 12 50
257 286 SER S + 0 0 -112.7 20.5 -179.4 141.3 42.7 88.3 0 0.0 0 0.0 0 0.0 0 0.0 13 57
258 287 SER S t > T - 0 0 -66.8 145.5 -179.9 -126.1 63.2 108.4 0 0.0 261 -1.6 0 0.0 0 0.0 9 49
259 288 LYS K T T 3 TS+ 0 0 -65.8 -12.2 -178.6 60.3 107.7 50.4 0 0.0 0 0.0 0 0.0 0 0.0 9 41
260 289 ASP D T h > 3 T + 0 0 -101.9 11.4 -179.7 104.1 67.6 74.3 0 0.0 264 -2.9 0 0.0 0 0.0 8 44
261 290 VAL V H H > < TS+ 0 0 -58.1 -52.2 -179.5 46.6 83.7 16.7 258 -1.6 265 -3.5 0 0.0 0 0.0 13 54
262 291 GLN Q H H > TS+ 0 0 -58.3 -40.6 179.0 43.8 116.7 28.8 0 0.0 266 -3.1 0 0.0 0 0.0 9 52
263 292 ALA A H H > TS+ 0 0 -70.5 -40.8 179.0 50.3 114.5 27.1 0 0.0 267 -3.1 0 0.0 0 0.0 7 42
264 293 ALA A H H X TS+ 0 0 -61.2 -48.7 178.7 44.5 114.5 18.1 260 -2.9 268 -1.9 0 0.0 0 0.0 13 48
265 294 PHE F H H X > TS+ 0 0 -57.1 -67.1 179.5 49.6 113.6 6.0 261 -3.5 268 -1.6 0 0.0 269 -1.5 10 56
266 295 LYS K H H X 3 TS+ 0 0 -38.0 -46.3 179.7 53.7 109.0 36.1 262 -3.1 270 -1.9 0 0.0 0 0.0 8 45
267 296 ALA A H H X 3>TS+ 0 0 -59.4 -40.6 -178.9 51.7 107.1 26.9 263 -3.1 272 -1.9 0 0.0 271 -1.5 12 34
268 297 LEU L H H < <5TS+ 0 0 -66.2 -39.6 179.8 47.5 109.3 30.2 264 -1.9 0 0.0 265 -1.6 0 0.0 10 49
269 298 ILE I H H < 5TS+ 0 0 -68.2 -42.5 -179.6 42.1 118.0 24.5 265 -1.5 0 0.0 0 0.0 0 0.0 7 50
270 299 LYS K H H < 5TS- 0 0 -74.9 -23.1 -179.4 -134.9 104.4 45.1 266 -1.9 0 0.0 0 0.0 0 0.0 6 27
271 300 ASN N T h < 5T + 0 0 69.8 33.4 179.7 169.3 42.0 33.8 267 -1.5 0 0.0 0 0.0 0 0.0 7 26
272 301 THR T g > TS+ 0 0 -41.1 -34.5 -179.6 79.1 107.7 44.2 0 0.0 276 -2.6 0 0.0 0 0.0 7 19
274 303 ILE I G G > TS+ 0 0 -51.6 -21.4 -179.3 77.4 76.3 44.9 0 0.0 277 -1.7 0 0.0 0 0.0 8 24
275 304 LYS K G G < TS+ 0 0 -66.6 -12.5 179.6 61.3 85.0 53.1 272 -2.7 0 0.0 0 0.0 0 0.0 11 31
276 305 ASN N G G < TS+ 0 0 -91.1 -7.4 178.7 110.6 79.8 59.0 273 -2.6 0 0.0 0 0.0 0 0.0 7 26
277 306 SER S S h > < TS- 0 0 -60.3 162.7 -178.2 -121.4 77.2 99.8 274 -1.7 281 -1.8 0 0.0 0 0.0 8 22
278 307 GLN Q H H > TS+ 0 0 -85.3 -23.8 178.3 56.8 108.1 41.2 0 0.0 282 -1.4 0 0.0 0 0.0 6 24
279 308 GLN Q H H > TS+ 0 0 -72.9 -28.0 -179.9 44.1 114.7 32.7 0 0.0 283 -1.0 0 0.0 0 0.0 7 36
280 309 TYR Y H H > TS+ 0 0 -80.4 -41.4 -179.5 53.2 108.9 26.4 0 0.0 284 -2.5 0 0.0 0 0.0 13 40
281 310 LYS K H H X TS+ 0 0 -63.5 -30.6 179.3 55.4 106.8 34.6 277 -1.8 285 -1.7 0 0.0 0 0.0 10 36
282 311 ASP D H H X TS+ 0 0 -66.8 -42.6 179.9 45.7 109.4 25.3 278 -1.4 286 -0.8 0 0.0 0 0.0 8 34
283 312 ILE I H H < > TS+ 0 0 -66.6 -41.3 179.7 53.2 111.0 26.6 279 -1.0 286 -0.8 0 0.0 0 0.0 13 45
284 313 TYR Y H H < > TS+ 0 0 -63.3 -32.3 179.7 60.4 101.4 34.0 280 -2.5 287 -1.4 0 0.0 0 0.0 11 49
285 314 GLU E H H < 3 TS+ 0 0 -66.0 -25.9 -179.8 41.7 110.5 37.5 281 -1.7 0 0.0 0 0.0 0 0.0 7 32
286 315 ASN N T h < < TS+ 0 0 -109.9 26.0 179.4 90.2 103.1 89.1 283 -0.8 255 -1.4 282 -0.8 0 0.0 9 37
287 316 SER S E E BL < T - 254 0 -119.1 161.5 178.9 -164.9 51.7 144.2 284 -1.4 0 0.0 0 0.0 0 0.0 12 48
288 317 SER S E E BL - 253 0 -145.3 144.0 -178.5 -148.4 9.3 172.3 253 -2.1 253 -2.0 0 0.0 0 0.0 11 46
289 318 PHE F E E BLM - 252 306 -123.0 131.7 179.7 -169.0 9.2 164.9 306 -3.0 306 -2.3 0 0.0 0 0.0 15 53
290 319 THR T E E BLM - 251 305 -120.4 136.5 178.4 -173.3 2.1 161.7 251 -2.3 251 -2.6 0 0.0 0 0.0 13 52
291 320 ALA A E E BLM + 250 304 -130.6 130.6 178.1 174.9 5.2 172.5 304 -2.3 304 -1.5 0 0.0 0 0.0 14 56
292 321 VAL V E E BL - 249 0 -132.1 145.1 178.9 -144.7 20.1 167.9 249 -2.1 249 -2.4 0 0.0 294 -0.5 13 51
293 322 VAL V E E BL - 248 0 -111.8 124.0 179.4 -175.0 20.8 163.1 0 0.0 0 0.0 0 0.0 0 0.0 11 56
294 323 LEU L E E BL + 247 0 -115.3 157.0 179.7 29.5 42.7 145.8 247 -2.8 247 -2.4 292 -0.5 0 0.0 11 57
295 324 GLY G E E BL > TS+ 246 0 106.4 -148.6 -178.0 17.1 94.6 139.4 0 0.0 298 -0.8 0 0.0 0 0.0 14 55
296 325 GLY G T e 3 TS+ 0 0 -78.4 135.4 178.2 5.0 117.6 118.1 245 -2.0 0 0.0 0 0.0 0 0.0 12 51
297 326 ASP D T T 3 TS+ 0 0 73.1 24.5 179.6 116.2 95.3 46.0 0 0.0 0 0.0 0 0.0 0 0.0 7 39
298 327 ALA A S t < TS- 0 0 -126.4 128.7 178.9 -119.0 70.3 170.8 295 -0.8 0 0.0 0 0.0 0 0.0 8 40
299 328 GLN Q t > T - 0 0 -66.2 118.9 -178.6 -100.4 49.9 121.6 0 0.0 302 -0.9 0 0.0 0 0.0 5 26
300 329 GLU E T T 3 TS+ 0 0 -41.8 146.3 179.0 18.8 100.4 86.5 0 0.0 0 0.0 0 0.0 0 0.0 5 27
301 330 HIS H T T 3 TS+ 0 0 62.6 22.6 177.5 159.5 80.3 47.8 0 0.0 0 0.0 0 0.0 0 0.0 6 32
302 331 ASN N t < T + 0 0 -67.3 154.3 -179.7 171.9 15.8 111.5 299 -0.9 0 0.0 0 0.0 0 0.0 8 32
303 332 LYS K - 0 0 -167.3 152.5 179.0 -156.4 30.4 167.7 0 0.0 0 0.0 0 0.0 0 0.0 8 39
304 333 VAL V E E BM - 291 0 -135.2 125.9 177.5 -177.7 10.2 175.0 291 -1.5 291 -2.3 0 0.0 0 0.0 10 37
305 334 VAL V E E BM + 290 0 -126.8 121.9 -177.5 146.9 24.0 173.4 0 0.0 0 0.0 0 0.0 0 0.0 8 35
306 335 THR T E E BM - 289 0 -146.2 174.5 177.4 -144.3 53.3 153.6 289 -2.3 289 -3.0 0 0.0 0 0.0 10 30
307 336 LYS K S S S+ 0 0 -120.5 -3.2 178.6 77.7 91.2 73.2 0 0.0 309 -0.6 0 0.0 0 0.0 9 34
308 337 ASP D h > > T - 0 0 -111.6 103.4 -177.6 -159.9 67.8 156.3 0 0.0 311 -2.1 0 0.0 312 -0.5 7 37
309 338 PHE F H H > > TS+ 0 0 -58.9 -18.2 179.8 79.1 82.6 46.0 307 -0.6 313 -2.5 0 0.0 312 -0.6 10 46
310 339 ASP D H H > 3 TS+ 0 0 -61.7 -22.2 179.3 56.2 89.3 41.2 0 0.0 314 -1.2 0 0.0 0 0.0 6 31
311 340 GLU E H H > < TS+ 0 0 -76.2 -34.2 179.0 48.6 107.1 32.8 308 -2.1 315 -1.5 0 0.0 0 0.0 9 32
312 341 ILE I H H X < TS+ 0 0 -68.9 -46.2 179.1 56.4 106.3 21.6 309 -0.6 316 -2.1 308 -0.5 0 0.0 14 45
313 342 ARG R H H X TS+ 0 0 -53.4 -38.2 -179.3 54.1 105.1 29.3 309 -2.5 317 -2.5 0 0.0 0 0.0 8 40
314 343 LYS K H H X TS+ 0 0 -65.3 -43.2 179.3 49.4 106.3 22.7 310 -1.2 318 -3.1 0 0.0 0 0.0 8 31
315 344 VAL V H H X TS+ 0 0 -62.9 -37.8 178.3 47.7 113.2 29.7 311 -1.5 319 -1.2 0 0.0 0 0.0 10 40
316 345 ILE I H H < TS+ 0 0 -65.8 -49.7 179.1 44.7 115.9 18.5 312 -2.1 0 0.0 0 0.0 0 0.0 10 54
317 346 LYS K H H < > TS+ 0 0 -60.2 -47.6 -178.6 50.0 112.9 26.4 313 -2.5 320 -1.0 0 0.0 0 0.0 7 36
318 347 ASP D H H < 3 TS+ 0 0 -67.8 -25.6 -176.8 52.4 108.4 42.2 314 -3.1 0 0.0 0 0.0 0 0.0 7 38
319 348 ASN N T h < 3 TS+ 0 0 -103.5 26.1 -179.6 83.7 84.4 84.5 315 -1.2 0 0.0 0 0.0 0 0.0 7 48
320 349 ALA A e < T + 0 0 -106.3 5.2 -179.1 98.8 68.5 69.3 317 -1.0 148 -2.2 0 0.0 0 0.0 10 43
321 350 THR T E E CH - 147 0 -98.1 145.0 -179.1 -150.2 58.3 135.1 0 0.0 323 -0.6 0 0.0 0 0.0 9 39
322 351 PHE F E E CH - 146 0 -117.3 112.2 178.9 -153.4 5.8 161.3 146 -2.7 146 -2.6 0 0.0 324 -0.9 10 45
323 352 SER S E E CH > T - 145 0 -87.4 107.7 -178.0 -157.8 4.0 140.8 321 -0.6 326 -1.5 0 0.0 0 0.0 8 37
324 353 THR T T e 3 TS+ 0 0 -60.5 -18.1 -179.5 54.8 89.3 48.5 144 -1.5 0 0.0 322 -0.9 0 0.0 10 47
325 354 LYS K T T 3 TS+ 0 0 -93.4 -10.8 179.5 78.4 95.8 52.7 144 -0.7 0 0.0 0 0.0 0 0.0 7 36
326 355 ASN N S t < TS- 0 0 -99.2 147.2 179.8 -94.8 90.9 136.0 323 -1.5 0 0.0 0 0.0 0 0.0 5 35
327 356 PRO P - 0 0 -56.3 153.3 -179.9 -153.5 36.8 97.0 0 0.0 0 0.0 0 0.0 0 0.0 7 42
328 357 ALA A - 0 0 -130.3 148.9 -178.4 -148.7 3.6 163.3 0 0.0 0 0.0 0 0.0 0 0.0 9 61
329 358 TYR Y e - 0 0 -122.4 152.1 180.0 -90.1 29.0 151.0 0 0.0 245 -2.1 0 0.0 0 0.0 11 55
330 359 PRO P E E B K + 0 244 -58.3 139.1 -178.0 173.5 36.7 106.3 0 0.0 0 0.0 0 0.0 0 0.0 17 58
331 360 ILE I E E B * - 0 0 -119.8 -24.4 178.6 -16.3 66.4 54.6 243 -3.7 65 -2.4 0 0.0 0 0.0 15 60
332 361 SER S E E BDK - 64 243 -168.7 174.3 -178.8 -167.5 61.2 163.0 243 -1.3 243 -2.5 0 0.0 0 0.0 11 63
333 362 TYR Y E E BDK - 63 242 -167.5 165.3 178.3 -131.3 14.7 170.5 63 -1.8 63 -3.7 0 0.0 0 0.0 14 62
334 363 THR T E E B K - 0 241 -128.0 149.1 -178.4 -152.2 20.4 161.2 241 -2.1 240 -1.8 0 0.0 241 -1.7 13 54
335 364 SER S E E B K - 0 239 -125.0 157.3 179.9 -147.9 5.2 150.0 0 0.0 344 -4.0 0 0.0 0 0.0 13 63
336 365 VAL V E E BDK - 343 238 -122.9 137.1 178.4 -117.5 25.8 164.2 238 -2.7 238 -2.4 0 0.0 0 0.0 12 53
337 366 PHE F E E >B K T - 0 237 -70.4 140.9 -179.9 -139.6 16.4 119.3 342 -3.0 341 -0.8 0 0.0 0 0.0 13 62
338 367 LEU L T e 4 TS+ 0 0 -70.6 -31.8 -179.6 62.1 95.6 31.6 236 -2.4 0 0.0 0 0.0 0 0.0 12 57
339 368 LYS K T T 4 TS+ 0 0 -55.4 -82.7 -179.7 3.8 126.8 10.5 0 0.0 0 0.0 0 0.0 0 0.0 10 49
340 369 ASP D T T 4 TS- 0 0 -92.7 13.2 178.6 -123.4 94.3 75.4 0 0.0 0 0.0 0 0.0 0 0.0 5 36
341 370 ASN N t < T + 0 0 54.2 22.5 -179.4 149.9 62.0 43.7 337 -0.8 0 0.0 0 0.0 0 0.0 8 43
342 371 SER S - 0 0 -90.0 150.9 -179.1 -93.3 55.8 125.0 0 0.0 337 -3.0 0 0.0 0 0.0 8 40
343 372 VAL V B B D - 336 0 -64.0 127.5 -179.8 -128.5 40.8 113.1 0 0.0 0 0.0 0 0.0 0 0.0 9 45
344 373 ALA A - 0 0 -80.0 137.1 179.5 -171.3 27.0 126.0 335 -4.0 0 0.0 0 0.0 0 0.0 11 53
345 374 ALA A - 0 0 -130.3 145.9 178.3 -134.0 21.3 164.8 0 0.0 347 -0.7 0 0.0 0 0.0 12 54
346 375 VAL V - 0 0 -100.3 115.8 -178.9 -149.3 23.8 152.2 60 -2.0 348 -0.6 0 0.0 0 0.0 13 55
347 376 HIS H e - 0 0 -91.6 122.1 178.1 -179.0 17.6 138.7 345 -0.7 26 -3.3 0 0.0 0 0.0 14 45
348 377 ASN N E E AaC + 26 58 -121.4 139.5 179.3 176.0 8.5 163.8 58 -2.5 58 -2.9 346 -0.6 0 0.0 13 47
349 378 LYS K E E AaC + 27 57 -139.1 126.8 179.1 157.4 14.3 173.1 26 -0.9 28 -1.1 0 0.0 0 0.0 11 38
350 379 THR T E E A C - 0 56 -156.8 141.0 177.8 -146.4 28.4 166.6 56 -2.1 56 -2.9 0 0.0 0 0.0 13 36
351 380 ASP D E E A C + 0 55 -95.7 166.5 177.6 173.5 24.5 124.1 29 -1.3 0 0.0 0 0.0 0 0.0 13 36
352 381 TYR Y E E A C - 0 54 -167.2 158.8 179.7 -103.6 34.5 165.4 54 -1.9 54 -2.8 0 0.0 354 -0.5 14 44
353 382 ILE I E E A C - 0 53 -94.8 127.4 178.7 -152.2 28.5 144.6 0 0.0 355 -0.5 0 0.0 0 0.0 10 43
354 383 GLU E E E A C - 0 52 -98.1 128.7 -179.9 -160.8 14.0 149.8 52 -2.0 52 -2.0 352 -0.5 0 0.0 9 47
355 384 THR T E E A C - 0 51 -115.9 139.3 177.7 -176.8 13.2 156.7 353 -0.5 0 0.0 0 0.0 0 0.0 10 52
356 385 THR T E E A C - 0 50 -130.2 127.3 -178.9 -172.0 15.4 177.5 50 -1.9 50 -2.0 0 0.0 0 0.0 8 47
357 386 SER S E E A C - 0 49 -121.9 170.0 178.1 -156.9 18.2 137.8 0 0.0 0 0.0 0 0.0 0 0.0 11 49
358 387 THR T E E A C - 0 48 -141.2 140.3 -177.7 -143.7 16.0 172.4 48 -0.9 48 -2.4 0 0.0 360 -0.5 10 45
359 388 GLU E E E A C - 0 47 -114.8 124.0 178.7 -172.9 14.1 158.0 0 0.0 0 0.0 0 0.0 0 0.0 12 50
360 389 TYR Y E E A C - 0 46 -112.8 150.9 -178.0 -149.9 10.1 147.9 46 -2.6 46 -2.2 358 -0.5 0 0.0 9 44
361 390 SER S E E A C - 0 45 -123.2 150.6 179.8 -99.9 22.7 153.5 0 0.0 0 0.0 0 0.0 0 0.0 12 42
362 391 LYS K e + 0 0 -61.8 155.1 180.0 178.7 43.6 100.2 44 -1.8 0 0.0 0 0.0 0 0.0 13 40
363 392 GLY G E E DN - 416 0 -151.9 171.5 179.4 -136.4 17.7 159.4 416 -1.2 416 -2.9 0 0.0 0 0.0 13 41
364 393 LYS K E E DNo - 415 452 -139.5 148.0 179.2 -134.0 11.1 171.7 451 -1.7 453 -2.5 0 0.0 366 -0.5 12 43
365 394 ILE I E E DNo - 414 453 -101.4 125.9 -179.8 -157.5 20.2 153.5 414 -2.2 414 -2.1 0 0.0 367 -0.6 12 56
366 395 ASN N E E DNo - 413 454 -108.5 113.2 179.8 -165.3 6.5 155.4 453 -3.6 455 -2.7 364 -0.5 0 0.0 13 46
367 396 LEU L E E DNo + 412 455 -100.3 132.6 177.3 179.8 8.0 145.7 412 -1.5 412 -1.5 365 -0.6 0 0.0 11 54
368 397 ASP D E E DNo - 411 456 -134.3 119.7 -178.8 -172.5 5.1 167.4 455 -1.9 457 -3.0 0 0.0 370 -0.6 12 48
369 398 HIS H E E DNo + 410 457 -115.2 106.6 179.2 148.3 24.2 158.5 410 -2.1 409 -1.2 0 0.0 410 -1.0 13 47
370 399 SER S e + 0 0 -122.2 20.7 -178.8 128.4 35.4 87.0 457 -3.0 0 0.0 368 -0.6 0 0.0 12 37
371 400 GLY G - 0 0 -82.9 149.4 180.0 -118.6 69.3 120.3 0 0.0 373 -1.9 0 0.0 0 0.0 14 39
372 401 ALA A S S S+ 0 0 -78.2 50.5 -179.2 61.1 89.3 103.9 459 -2.9 0 0.0 0 0.0 0 0.0 10 31
373 402 TYR Y S S S- 0 0 -165.6 165.4 178.3 -90.1 89.6 170.5 371 -1.9 0 0.0 0 0.0 0 0.0 10 38
374 403 VAL V e - 0 0 -84.0 139.3 -179.7 -178.9 48.3 132.2 0 0.0 430 -2.8 0 0.0 0 0.0 11 46
375 404 ALA A E E EPE - 429 406 -137.1 163.9 179.0 -152.6 18.7 155.3 406 -1.9 406 -1.5 0 0.0 0 0.0 12 55
376 405 GLN Q E E EP - 428 0 -136.0 147.9 -178.3 -146.2 14.7 167.3 428 -2.0 428 -2.5 0 0.0 0 0.0 13 54
377 406 PHE F E E EP - 427 0 -114.2 167.5 176.4 -163.6 11.2 134.8 0 0.0 403 -2.8 0 0.0 0 0.0 12 57
378 407 GLU E E E EP + 426 0 -149.1 109.4 179.1 172.4 16.6 152.6 426 -2.1 426 -2.6 0 0.0 0 0.0 13 52
379 408 VAL V E E EP + 425 0 -123.9 127.3 -179.4 158.2 10.4 174.0 0 0.0 399 -2.0 0 0.0 0 0.0 11 54
380 409 ALA A E E EPQ + 424 398 -146.2 159.3 -179.8 157.2 5.6 165.5 424 -2.0 424 -2.7 0 0.0 0 0.0 12 45
381 410 TRP W E E E*Q - 0 397 -171.8 168.3 179.9 -114.1 31.2 165.9 397 -2.0 397 -3.4 0 0.0 0 0.0 12 44
382 411 ASP D E E EPQ - 421 396 -114.6 157.6 177.0 -142.0 14.3 143.5 421 -3.7 421 -3.4 0 0.0 384 -0.5 12 35
383 412 GLU E E E EPQ - 420 395 -119.1 121.5 -178.2 -144.8 25.0 172.0 395 -1.6 395 -1.6 0 0.0 0 0.0 12 43
384 413 VAL V E E E Q + 0 394 -95.1 147.1 178.2 157.4 27.2 131.6 419 -2.4 0 0.0 382 -0.5 0 0.0 11 41
385 414 SER S E E E Q - 0 393 -144.8 -177.0 -179.7 -120.5 32.6 142.0 393 -1.7 393 -1.8 0 0.0 0 0.0 10 39
386 415 TYR Y E E E Q - 0 392 -142.0 124.7 180.0 -136.4 17.0 167.0 0 0.0 0 0.0 0 0.0 0 0.0 12 31
387 416 ASP D e > T - 0 0 -67.8 177.7 -179.7 -85.4 45.4 93.0 391 -2.6 390 -2.6 0 0.0 0 0.0 9 22
388 417 LYS K T T 3 TS+ 0 0 -56.3 -25.1 -179.9 59.9 131.5 40.8 0 0.0 0 0.0 0 0.0 0 0.0 6 21
389 418 GLU E T T 3 TS- 0 0 -81.8 -4.6 -179.0 -111.0 119.8 60.4 0 0.0 0 0.0 0 0.0 0 0.0 8 20
390 419 GLY G S t < TS+ 0 0 85.2 4.8 -179.8 143.8 72.7 60.3 387 -2.6 0 0.0 0 0.0 0 0.0 10 27
391 420 ASN N e - 0 0 -80.5 146.9 -179.3 -104.7 53.8 119.9 0 0.0 387 -2.6 0 0.0 0 0.0 8 23
392 421 GLU E E E EQ - 386 0 -74.3 142.6 178.6 -168.0 29.1 114.8 0 0.0 0 0.0 0 0.0 0 0.0 8 28
393 422 VAL V E E EQ - 385 0 -130.7 127.4 -179.6 -157.5 7.0 178.4 385 -1.8 385 -1.7 0 0.0 0 0.0 8 25
394 423 LEU L E E EQ - 384 0 -111.9 133.9 179.0 -166.1 4.8 157.0 0 0.0 396 -0.5 0 0.0 0 0.0 8 25
395 424 THR T E E EQ - 383 0 -120.6 116.1 -177.9 -132.8 21.6 168.1 383 -1.6 383 -1.6 0 0.0 0 0.0 7 25
396 425 HIS H E E EQ - 382 0 -76.2 130.9 179.4 -178.4 26.3 122.1 394 -0.5 0 0.0 0 0.0 0 0.0 8 27
397 426 LYS K E E EQ - 381 0 -124.2 159.4 -179.8 -170.9 5.1 149.2 381 -3.4 381 -2.0 0 0.0 0 0.0 8 30
398 427 THR T E E EQ - 380 0 -150.9 148.5 179.1 -101.2 32.5 174.1 0 0.0 0 0.0 0 0.0 0 0.0 9 34
399 428 TRP W e > T - 0 0 -73.9 127.8 -178.7 -136.9 27.1 125.2 379 -2.0 402 -1.9 0 0.0 0 0.0 9 37
400 429 ASP D T T 3 TS+ 0 0 -59.4 -15.8 179.5 65.2 102.1 49.6 0 0.0 0 0.0 0 0.0 0 0.0 4 25
401 430 GLY G T T > TS+ 0 0 -94.3 19.6 179.7 130.4 75.1 81.3 0 0.0 404 -0.7 0 0.0 0 0.0 7 33
402 431 ASN N T T < TS+ 0 0 -74.4 144.3 178.9 12.0 70.3 118.7 399 -1.9 0 0.0 0 0.0 0 0.0 10 38
403 432 TYR Y T T 3 TS+ 0 0 60.2 41.1 179.9 124.6 96.8 30.4 377 -2.8 0 0.0 0 0.0 0 0.0 8 32
404 433 GLN Q t < T - 0 0 -136.6 130.1 -178.4 -102.0 67.3 173.0 401 -0.7 0 0.0 0 0.0 0 0.0 8 32
405 434 ASP D - 0 0 -49.3 135.6 177.9 -174.5 35.6 97.2 0 0.0 0 0.0 0 0.0 0 0.0 7 39
406 435 LYS K B B E - 375 0 -134.6 127.8 -177.8 -166.0 10.3 176.1 375 -1.5 375 -1.9 0 0.0 0 0.0 10 39
407 436 THR T - 0 0 -115.5 175.8 -179.8 -21.8 43.6 127.0 0 0.0 0 0.0 0 0.0 0 0.0 12 35
408 437 ALA A S S S- 0 0 -19.3 101.7 -176.9 -2.8 125.0 74.9 0 0.0 0 0.0 0 0.0 0 0.0 10 27
409 438 HIS H S S S+ 0 0 62.0 96.9 178.8 166.7 73.7 11.1 369 -1.2 0 0.0 0 0.0 0 0.0 9 28
410 439 TYR Y E E DN - 369 0 -128.1 143.8 179.3 -170.5 11.2 160.6 369 -1.0 369 -2.1 0 0.0 0 0.0 10 32
411 440 SER S E E DN + 368 0 -140.1 138.7 179.6 154.4 13.6 176.0 0 0.0 0 0.0 0 0.0 0 0.0 8 33
412 441 THR T E E DN - 367 0 -156.2 168.4 178.3 -139.6 29.4 163.9 367 -1.5 367 -1.5 0 0.0 0 0.0 7 37
413 442 VAL V E E DN - 366 0 -134.4 139.5 178.3 -162.6 6.7 169.3 0 0.0 0 0.0 0 0.0 0 0.0 8 36
414 443 ILE I E E DN - 365 0 -125.3 95.9 180.0 -147.9 18.7 154.7 365 -2.1 365 -2.2 0 0.0 0 0.0 8 41
415 444 PRO P E E DN - 364 0 -64.8 148.5 179.8 -156.2 12.1 110.1 0 0.0 0 0.0 0 0.0 0 0.0 8 39
416 445 LEU L E E DN - 363 0 -126.7 146.0 178.7 -118.1 15.4 163.7 363 -2.9 363 -1.2 0 0.0 0 0.0 10 47
417 446 GLU E t > T - 0 0 -83.3 147.8 -178.7 -109.8 32.2 124.4 0 0.0 420 -2.6 0 0.0 0 0.0 9 45
418 447 ALA A T T 3 TS+ 0 0 -50.6 -13.3 179.7 57.1 119.8 52.6 0 0.0 0 0.0 0 0.0 0 0.0 12 44
419 448 ASN N T e 3 TS+ 0 0 -107.3 22.9 179.9 135.4 77.5 85.1 0 0.0 384 -2.4 0 0.0 0 0.0 12 47
420 449 ALA A E E EP < T + 383 0 -75.9 130.2 -179.7 169.0 27.8 123.9 417 -2.6 0 0.0 0 0.0 0 0.0 12 52
421 450 ARG R E E EP + 382 0 -137.6 168.9 -179.6 32.2 47.9 151.3 382 -3.4 382 -3.7 0 0.0 0 0.0 10 46
422 451 ASN N E E E* S- 0 0 49.9 43.2 -179.6 -172.9 75.8 31.3 0 0.0 0 0.0 0 0.0 0 0.0 10 37
423 452 ILE I E E E* - 0 0 -70.6 124.4 177.6 -179.2 8.2 118.8 0 0.0 447 -3.1 0 0.0 0 0.0 14 48
424 453 ARG R E E EP - 380 0 -131.0 132.8 -180.0 -169.5 10.0 172.3 380 -2.7 380 -2.0 0 0.0 0 0.0 13 44
425 454 ILE I E E EPR + 379 444 -122.1 121.2 179.9 172.5 12.5 166.3 444 -0.8 444 -2.4 0 0.0 0 0.0 13 58
426 455 LYS K E E EPR - 378 443 -130.5 149.0 178.3 -174.7 11.5 163.2 378 -2.6 378 -2.1 0 0.0 0 0.0 12 55
427 456 ALA A E E EPR - 377 442 -143.0 131.4 -179.2 -169.3 6.4 171.3 442 -2.7 441 -4.0 0 0.0 442 -1.8 12 62
428 457 ARG R E E EPR - 376 440 -124.3 139.5 178.3 -128.6 20.4 162.3 376 -2.5 376 -2.0 0 0.0 0 0.0 13 53
429 458 GLU E E E EP - 375 0 -84.2 145.8 -175.4 -122.6 27.5 131.6 439 -2.1 431 -0.7 0 0.0 0 0.0 13 49
430 459 CYS C e + 0 0 -88.2 42.5 177.1 120.3 66.7 97.6 374 -2.8 432 -0.7 0 0.0 0 0.0 12 40
431 460 THR T + 0 0 -103.9 116.0 -179.2 43.0 61.5 154.2 429 -0.7 0 0.0 0 0.0 0 0.0 7 31
432 461 GLY G S S S- 0 0 149.2 -158.8 -179.8 -63.1 102.1 167.4 430 -0.7 0 0.0 0 0.0 0 0.0 6 20
433 462 LEU L S S S- 0 0 -92.0 -45.9 -179.8 -22.0 100.5 26.8 0 0.0 0 0.0 0 0.0 0 0.0 6 17
434 463 ALA A S g > TS- 0 0 -157.3 172.3 -179.5 -74.9 76.7 163.1 0 0.0 437 -2.6 0 0.0 0 0.0 7 22
435 464 TRP W G G > TS+ 0 0 -38.0 -49.6 -179.0 58.7 122.4 35.5 0 0.0 438 -1.6 0 0.0 0 0.0 8 28
436 465 GLU E G G 3 TS+ 0 0 -59.1 -23.6 -178.8 38.6 112.7 46.3 0 0.0 0 0.0 0 0.0 0 0.0 4 23
437 466 TRP W G G < TS+ 0 0 -118.9 25.8 179.2 113.9 92.1 87.8 434 -2.6 0 0.0 0 0.0 0 0.0 7 19
438 467 TRP W S g < TS- 0 0 -100.4 147.6 -179.6 -101.0 71.4 138.8 435 -1.6 0 0.0 0 0.0 0 0.0 12 30
439 468 ARG R e - 0 0 -65.9 138.7 178.5 -120.5 31.7 108.9 0 0.0 429 -2.1 0 0.0 0 0.0 8 36
440 469 ASP D E E ER + 428 0 -82.2 132.3 177.4 176.5 28.7 132.7 0 0.0 0 0.0 0 0.0 0 0.0 9 44
441 470 VAL V E E E* S+ 0 0 -102.9 -32.7 175.2 1.9 79.6 47.7 427 -4.0 0 0.0 0 0.0 0 0.0 12 50
442 471 ILE I E E ER + 427 0 -153.1 139.0 -179.3 178.1 64.6 163.7 427 -1.8 427 -2.7 0 0.0 0 0.0 11 49
443 472 SER S E E ER + 426 0 -148.2 101.6 -179.0 167.8 11.7 143.7 0 0.0 0 0.0 0 0.0 0 0.0 9 40
444 473 GLU E E E ER - 425 0 -120.8 146.6 -179.8 -169.1 12.1 155.5 425 -2.4 425 -0.8 0 0.0 0 0.0 8 36
445 474 TYR Y S S S+ 0 0 -132.2 145.3 -180.0 11.3 70.7 166.2 0 0.0 0 0.0 0 0.0 0 0.0 8 29
446 475 ASP D S S S- 0 0 53.9 49.4 178.5 -170.1 76.3 21.2 0 0.0 0 0.0 0 0.0 0 0.0 8 29
447 476 VAL V - 0 0 -70.7 120.5 -179.8 -113.7 28.5 126.6 423 -3.1 0 0.0 0 0.0 0 0.0 9 41
448 477 PRO P - 0 0 -58.6 136.9 -179.9 -118.4 29.3 107.0 0 0.0 450 -0.6 0 0.0 0 0.0 5 38
449 478 LEU L + 0 0 -81.5 117.0 177.8 147.9 51.0 132.8 0 0.0 0 0.0 0 0.0 0 0.0 9 45
450 479 THR T - 0 0 -131.2 -169.7 -179.5 -77.9 62.7 130.3 448 -0.6 0 0.0 0 0.0 0 0.0 11 39
451 480 ASN N S e S+ 0 0 -59.2 -49.8 -179.8 14.8 114.9 21.4 0 0.0 364 -1.7 0 0.0 0 0.0 10 34
452 481 ASN N E E Do - 364 0 -134.5 131.5 177.5 -169.1 57.8 175.3 0 0.0 471 -1.7 0 0.0 454 -0.6 10 34
453 482 ILE I E E DoS - 365 470 -117.5 104.9 -177.6 -161.9 18.8 163.4 364 -2.5 366 -3.6 0 0.0 455 -0.8 14 47
454 483 ASN N E E DoS + 366 469 -99.7 106.6 179.4 179.4 11.2 143.2 469 -2.1 469 -2.1 452 -0.6 0 0.0 12 42
455 484 VAL V E E DoS + 367 468 -105.5 127.5 -179.7 177.9 4.5 152.3 366 -2.7 368 -1.9 453 -0.8 0 0.0 12 53
456 485 SER S E E DoS - 368 467 -133.4 135.5 178.9 -170.9 8.6 173.4 467 -2.3 467 -1.8 0 0.0 0 0.0 12 50
457 486 ILE I E E DoS + 369 466 -125.5 141.7 -179.6 140.1 20.6 166.5 368 -3.0 370 -3.0 0 0.0 0 0.0 14 50
458 487 TRP W E E D S + 0 465 -151.6 -157.8 177.8 83.1 21.0 133.5 465 -1.9 465 -2.0 0 0.0 0 0.0 11 40
459 488 GLY G E E D S S- 0 464 88.5 -165.3 -179.1 -51.6 72.4 111.0 0 0.0 372 -2.9 0 0.0 0 0.0 10 32
460 489 THR T e - 0 0 -109.1 174.5 178.4 -102.9 47.5 122.9 463 -1.9 0 0.0 0 0.0 0 0.0 10 29
461 490 THR T S S S+ 0 0 -62.9 -43.5 -179.5 41.8 124.9 23.7 0 0.0 0 0.0 0 0.0 0 0.0 9 31
462 491 LEU L S S S+ 0 0 -70.6 -42.1 -178.4 22.3 132.1 25.3 0 0.0 0 0.0 0 0.0 0 0.0 4 23
463 492 TYR Y S e S+ 0 0 -130.6 82.2 179.2 177.9 76.0 136.1 0 0.0 460 -1.9 0 0.0 0 0.0 6 26
464 493 PRO P E E DS - 459 0 -75.1 170.5 179.1 -156.2 12.0 107.3 0 0.0 0 0.0 0 0.0 0 0.0 11 35
465 494 GLY G E E DS + 458 0 -141.9 164.3 179.9 171.9 13.9 157.5 458 -2.0 458 -1.9 0 0.0 0 0.0 10 32
466 495 SER S E E DS - 457 0 -170.2 161.5 -179.9 -174.0 9.8 168.7 0 0.0 0 0.0 0 0.0 0 0.0 10 40
467 496 SER S E E DS - 456 0 -159.7 157.3 178.8 -149.9 12.8 170.0 456 -1.8 456 -2.3 0 0.0 0 0.0 9 35
468 497 ILE I E E DS + 455 0 -138.0 122.1 -179.0 178.0 20.3 170.3 0 0.0 0 0.0 0 0.0 0 0.0 8 37
469 498 THR T E E DS - 454 0 -117.7 169.5 -179.5 -142.6 13.1 136.1 454 -2.1 454 -2.1 0 0.0 0 0.0 7 27
470 499 TYR Y E E DS 453 0 -139.7 152.3 179.4 999.9 999.9 167.8 0 0.0 0 0.0 0 0.0 0 0.0 8 28
471 500 ASN N e 0 0 -142.4 999.9 999.9 999.9 999.9 105.3 452 -1.7 0 0.0 0 0.0 0 0.0 6 21
1pfo-.pdb
1PFO TOXIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TTS SHHHHHHT TTTSS EE SEEEEE SSEEEEEEEEEEEEEE SSEE S TTT TT EEE SHHHHTT B B E Kabs/Sand
chirality -+-+++-+++++++-+--+++++-----+-++--+--+-+--+------+-----+---+----+-+++-++-++-+--+-++++-+-----+------ chirality
bends SSS SSSSSSSS SSSSS S SS SS S SSS SS SSSSSSS bends
turns TTTT TTTTTTTTT TTTTT TTTTT TTTT TTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< >33< >33< >>3<< 3-turns
bridge-2 CCCCCCCCCCCCCC A bridge-2
bridge-1 aa BBBBB BBBBB DD EEE A B F bridge-1
sheets AA AAAAA AAAAAAAAAAAAAA BB BBB B sheets
4-turns >>>><<<< >444< >444< >>44<< 4-turns
summary tTTt hHHHHHHht tTTTtS EEe eEEEEEeSeEEEEEEEEEEEEEE SSEEeStTTTt tTTeEEEehHHHHhTt B B E summary
sequence DITDKNQSIDSGISSLSYNRNEVLASNGDKIESFVPKEGKKAGNKFIVVERQKRSLTTSPVDISIIDSVNDRTYPGALQLADKALVENRPTILMVKRKPI sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEE TT TTS EEEESS HHHHHHHHHHHHHHHHHHTTT EEE EEEEEEEE HHHHHHHHTS HHHHHHHT HHHHHTTSSEEEEEEEEEE Kabs/Sand
chirality ----+-++++++++---+-+-+++++++++++++++++++++++-------+-+--++-+++++++-+--+++++++---++++++-++----------- chirality
bends SS SSS SS SSSSSSSSSSSSSSSSSSSSS SSSSSSSS S SSSSSSSS SSSSSSSSS bends
turns TTTTTTT TTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTT TTTTTTTTT turns
5-turns >5555< >>555<< >5555< 5-turns
3-turns >33X33< >3><3< >33< >33<>33< 3-turns
bridge-2 GGG JJJJJJJJJJ bridge-2
bridge-1 FFF FFFF HHH IIIIIIII IIIIIIII bridge-1
sheets BBBB BBBB CCC BBBBBBBB BBBBBBBBBB sheets
4-turns >>>>XXXXXXXXXXXX<<<< >>>>XX<<<< >>>>X<<<< >>>4<<< 4-turns
summary EEEEetTTtTTteEEEESS hHHHHHHHHHHHHHHHHHHhTTteEEEeEEEEEEEEe hHHHHHHHHhthHHHHHHHht hHHHHHhTtSEEEEEEEEEE summary
sequence NINIDLPGLKGENSIKVDDPTYGKVSGAIDELVSKWNEKYSSTHTLPARTQYSESMVYSKSQISSALNVNAKVLENSLGVDFNAVANNEKKVMILAYKQI sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand EEEEEE SSHHHHB TT HHHHHHTT BTTB EEEEEEEEEEEEEEEEEEES TTHHHHHHHHHHT GGGGSHHHHHHHHTEEEEEEEEETTS T Kabs/Sand
chirality ---------+-++++--++--++++++-++-++-----++---+-------++-+-+-+++++++++++-+-++++-+++++++++----+--++++--+ chirality
bends SSSSSSS SS SSSSSSSS SSSS S S S SSSSSSSSSS SSSSSSSSSSSSSS SSSS S bends
turns TTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >>3<< >33<>33< >33< >33< >33< >33< >>><<< >>3<< >33<>3 3-turns
bridge-2 *JJJJ KKK*KKKK LLLLLLLLL MMM bridge-2
bridge-1 GGG B C C EEE JJJJJJJJJJJJJJ LLLLLLLLL bridge-1
sheets BBBBBB BBBBBBBBBBBBBBBBBBB BBBBBBBBB sheets
4-turns >>44<< >>>><<<< >>>>XXXX<<<< >>>>XX<<<< 4-turns
summary EEEEEEe ShHHHHhtTTthHHHHHHhTtBTTBeEEEEEEEEEEEEEEEEEEEe tThHHHHHHHHHHhgGGGGhHHHHHHHHhEEEEEEEEEeTttT summary
sequence FYTVSADLPKNPSDLFDDSVTFNDLKQKGVSNEAPPLMVSNVAYGRTIYVKLETTSSSKDVQAAFKALIKNTDIKNSQQYKDIYENSSFTAVVLGGDAQE sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand T EEES HHHHHHHHHHT EEETTS EEEEEEEETTT B EEEEEEEEEEEEEE EEEEEEE SS EEEEEEEEEEEE TTS EEEEEEE T Kabs/Sand
chirality ++--+-+-++++++++++++---++----+-------++-+------++-+----------+----+-++-+-----+++---+---+-+---------+ chirality
bends S S SSSSSSSSSSS SSS SSS SS SSS S bends
turns TT TTTTTTTTTTTTT TTTT TTTTT TTTT TT turns
5-turns 5-turns
3-turns 3< >>3<< >33< >33< >33< >3 3-turns
bridge-2 K*KKKKKK CCCCCCCCCCCCCC oooooo E QQQQQQQ bridge-2
bridge-1 MMM HHH DD D D aa NNNNNNN PPPPPP*PP QQQQQQQ bridge-1
sheets BBB CCC BBBBBBBB AAAAAAAAAAAAAA DDDDDDD EEEEEEEEEEEE EEEEEEE sheets
4-turns >>>>XXXX<<<< >444< 4-turns
summary Tt EEEShHHHHHHHHHHheEEEeTt eEEEEEEEEeTTt B eEEEEEEEEEEEEEEeEEEEEEEe SSeEEEEEEEEEEEEeTTteEEEEEEEeT summary
sequence HNKVVTKDFDEIRKVIKDNATFSTKNPAYPISYTSVFLKDNSVAAVHNKTDYIETTSTEYSKGKINLDHSGAYVAQFEVAWDEVSYDKEGNEVLTHKTWD sequence
310 320 330 340 350 360 370 380 390 400
author author
Kabs/Sand TTT B SSEEEEEEE TTEEEEEEEEEE SSSGGGS EEEEESS SEEEEEEEE SSSEEEEEEE Kabs/Sand
chirality +++-----+-+------++++---+----++---+++--++++-+---+-+--++-++--+++-+--+- chirality
bends SSS SS SS S SSSSSSS S SS S S SSS bends
turns TTTT TTTT TTTTT turns
5-turns 5-turns
3-turns ><3< >33< >>3<< 3-turns
bridge-2 RRRR SSSSSSS bridge-2
bridge-1 E NNNNNNN PP**PPPPPP R*RRR oooooo SSSSSSS bridge-1
sheets DDDDDDD EEEEEEEEEE EEEEE DDDDDDDD DDDDDDD sheets
4-turns 4-turns
summary TTTt B SSEEEEEEEtTeEEEEEEEEEEe SSgGGGgeEEEEESS eEEEEEEEEeSSeEEEEEEEe summary
sequence GNYQDKTAHYSTVIPLEANARNIRIKARECTGLAWEWWRDVISEYDVPLTNNINVSIWGTTLYPGSSITYN sequence
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