Secondary structure calculation program - copyright by David Keith Smith, 1989
1f8rA.pdb
1F8R OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 483
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 4 ARG R 0 0 999.9 142.1 -179.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 4 22
2 A 5 ASN N t > T - 0 0 -71.2 121.8 179.8 -149.9 999.9 121.8 0 0.0 5 -1.6 0 0.0 0 0.0 6 35
3 A 6 PRO P T T 3 TS+ 0 0 -64.7 -16.8 179.6 47.9 102.2 46.2 0 0.0 0 0.0 0 0.0 0 0.0 6 34
4 A 7 LEU L T g > > TS+ 0 0 -101.1 -1.5 -178.7 110.1 79.4 66.2 0 0.0 7 -1.8 0 0.0 8 -0.6 9 45
5 A 8 ALA A G G 4 X T + 0 0 -40.7 -47.2 -179.0 62.3 68.4 35.4 2 -1.6 8 -1.7 0 0.0 0 0.0 9 41
6 A 9 GLU E G G 4 > TS+ 0 0 -52.2 -37.7 -178.8 54.7 99.8 33.9 0 0.0 9 -0.8 0 0.0 0 0.0 7 35
7 A 10 CYS C G G 4 < TS+ 0 0 -74.5 -15.2 -178.7 54.4 104.7 50.9 4 -1.8 0 0.0 0 0.0 0 0.0 8 44
8 A 11 PHE F G G < < TS+ 0 0 -113.4 37.8 179.2 123.8 76.8 97.5 5 -1.7 0 0.0 4 -0.6 0 0.0 8 48
9 A 12 GLN Q g < T - 0 0 -99.1 141.3 178.7 -112.3 66.0 141.9 6 -0.8 0 0.0 0 0.0 0 0.0 7 43
10 A 13 GLU E t > T - 0 0 -70.1 134.5 179.3 -106.1 40.0 121.0 0 0.0 13 -1.6 0 0.0 0 0.0 7 43
11 A 14 ASN N T T 3 TS- 0 0 -62.5 136.3 179.9 -3.6 99.5 112.4 0 0.0 0 0.0 0 0.0 0 0.0 4 37
12 A 15 ASP D T h > 3 TS+ 0 0 49.9 33.3 -178.8 158.5 82.6 37.8 0 0.0 16 -2.3 0 0.0 0 0.0 6 32
13 A 16 TYR Y H H > < TS+ 0 0 -52.1 -44.3 179.4 54.1 70.2 25.8 10 -1.6 17 -2.4 0 0.0 0 0.0 8 38
14 A 17 GLU E H H > TS+ 0 0 -54.0 -52.1 -180.0 48.6 107.8 23.1 0 0.0 18 -1.9 0 0.0 0 0.0 6 30
15 A 18 GLU E H H > TS+ 0 0 -57.2 -45.5 -179.2 46.3 114.0 24.2 0 0.0 19 -1.7 0 0.0 0 0.0 7 31
16 A 19 PHE F H H X TS+ 0 0 -70.7 -30.4 178.3 53.7 108.7 35.0 12 -2.3 20 -2.1 0 0.0 0 0.0 12 46
17 A 20 LEU L H H X TS+ 0 0 -69.1 -34.5 179.2 52.1 108.5 29.3 13 -2.4 21 -1.9 0 0.0 0 0.0 11 42
18 A 21 GLU E H H X TS+ 0 0 -66.0 -39.6 179.0 49.9 108.7 27.4 14 -1.9 22 -3.0 0 0.0 0 0.0 9 35
19 A 22 ILE I H H X TS+ 0 0 -66.5 -37.8 179.2 52.8 108.3 29.0 15 -1.7 23 -2.1 0 0.0 0 0.0 11 45
20 A 23 ALA A H H < TS+ 0 0 -64.5 -37.4 -179.5 41.7 115.8 28.1 16 -2.1 0 0.0 0 0.0 0 0.0 10 52
21 A 24 ARG R H H < TS+ 0 0 -74.6 -54.9 -176.8 9.5 136.5 16.6 17 -1.9 0 0.0 0 0.0 0 0.0 9 37
22 A 25 ASN N H H < TS- 0 0 -113.9 7.9 178.8 -124.4 101.7 71.7 18 -3.0 0 0.0 0 0.0 0 0.0 6 32
23 A 26 GLY G h < T - 0 0 78.4 178.2 179.1 -44.6 42.0 93.0 19 -2.1 0 0.0 0 0.0 0 0.0 10 46
24 A 27 LEU L S S S- 0 0 -77.8 167.6 178.7 -78.1 74.9 106.7 0 0.0 0 0.0 0 0.0 0 0.0 10 42
25 A 28 LYS K - 0 0 -69.6 124.6 179.7 -103.2 59.4 123.9 0 0.0 0 0.0 0 0.0 0 0.0 5 36
26 A 29 ALA A - 0 0 -47.6 136.3 -179.7 -120.6 40.6 99.8 0 0.0 0 0.0 0 0.0 0 0.0 7 32
27 A 30 THR T - 0 0 -85.0 150.4 178.7 -162.3 18.3 123.0 52 -2.5 0 0.0 0 0.0 0 0.0 10 31
28 A 31 SER S S S S+ 0 0 -109.9 8.6 -179.5 48.1 90.0 76.9 0 0.0 0 0.0 0 0.0 0 0.0 5 22
29 A 32 ASN N S S S- 0 0 -151.2 78.0 -179.7 -147.7 85.0 125.1 0 0.0 0 0.0 0 0.0 0 0.0 6 27
30 A 33 PRO P - 0 0 -51.4 132.5 179.2 -171.9 18.4 99.6 0 0.0 0 0.0 0 0.0 0 0.0 9 33
31 A 34 LYS K e - 0 0 -124.5 164.7 178.9 -112.7 26.6 144.8 0 0.0 55 -2.7 0 0.0 33 -0.6 10 44
32 A 35 HIS H E E Aa - 55 0 -101.1 121.3 -179.2 -173.9 36.3 152.7 0 0.0 285 -2.4 0 0.0 286 -1.6 11 50
33 A 36 VAL V E E Aab - 56 286 -122.1 131.8 178.7 -153.1 13.6 164.7 55 -3.2 57 -2.3 31 -0.6 0 0.0 13 69
34 A 37 VAL V E E Aab - 57 287 -102.0 132.6 179.0 -159.5 8.3 150.1 286 -2.5 288 -2.7 0 0.0 36 -0.5 13 71
35 A 38 ILE I E E Aab - 58 288 -114.5 120.2 179.6 -152.5 5.2 163.2 57 -3.1 59 -3.0 0 0.0 37 -0.8 16 82
36 A 39 VAL V E E Aab + 59 289 -95.9 108.6 179.9 18.5 67.5 145.0 288 -2.4 290 -2.7 34 -0.5 0 0.0 14 80
37 A 40 GLY G e - 0 0 105.1 126.2 179.7 -134.2 62.8 70.9 59 -2.8 0 0.0 35 -0.8 0 0.0 14 78
38 A 41 ALA A + 0 0 -105.7 47.0 176.6 122.3 61.9 108.1 0 0.0 66 -3.0 0 0.0 0 0.0 16 71
39 A 42 GLY G B h > a TS- 66 0 -89.0 -171.4 -179.6 -77.8 87.8 104.7 0 0.0 43 -2.9 0 0.0 0 0.0 14 80
40 A 43 MET M H H > TS+ 0 0 -60.6 -33.9 179.8 51.2 133.2 31.9 66 -0.5 44 -1.9 0 0.0 0 0.0 15 75
41 A 44 ALA A H H > TS+ 0 0 -67.8 -48.1 -179.8 40.2 115.6 18.6 0 0.0 45 -2.1 0 0.0 0 0.0 17 70
42 A 45 GLY G H H > TS+ 0 0 -67.2 -44.2 179.9 50.2 115.4 24.2 0 0.0 46 -2.7 0 0.0 0 0.0 18 80
43 A 46 LEU L H H X TS+ 0 0 -61.9 -39.9 179.9 48.9 112.0 26.7 39 -2.9 47 -2.6 0 0.0 0 0.0 14 79
44 A 47 SER S H H X TS+ 0 0 -66.0 -45.9 179.4 47.0 112.3 21.6 40 -1.9 48 -2.3 0 0.0 0 0.0 12 84
45 A 48 ALA A H H X TS+ 0 0 -61.1 -45.7 179.7 45.6 115.9 22.1 41 -2.1 49 -2.0 0 0.0 0 0.0 14 82
46 A 49 ALA A H H X TS+ 0 0 -63.7 -43.0 -179.4 55.1 110.4 26.5 42 -2.7 50 -2.4 0 0.0 0 0.0 14 75
47 A 50 TYR Y H H X TS+ 0 0 -57.5 -51.7 -179.1 38.1 113.8 21.0 43 -2.6 51 -2.0 0 0.0 0 0.0 11 72
48 A 51 VAL V H H X TS+ 0 0 -73.6 -30.8 178.9 52.9 115.2 34.7 44 -2.3 52 -1.5 0 0.0 0 0.0 13 69
49 A 52 LEU L H H < >TS+ 0 0 -70.6 -38.0 178.8 46.3 111.8 26.6 45 -2.0 54 -2.3 0 0.0 0 0.0 14 67
50 A 53 ALA A H H < >5TS+ 0 0 -67.5 -43.8 -179.8 51.3 111.9 22.5 46 -2.4 53 -1.3 0 0.0 0 0.0 11 52
51 A 54 GLY G H H < 35TS+ 0 0 -62.9 -29.7 -179.9 57.1 105.3 35.8 47 -2.0 0 0.0 0 0.0 0 0.0 10 45
52 A 55 ALA A T h < 35TS- 0 0 -77.3 -13.2 178.8 -98.1 126.5 52.7 48 -1.5 27 -2.5 0 0.0 0 0.0 11 42
53 A 56 GLY G T T <5TS+ 0 0 112.2 1.4 179.6 131.9 78.0 62.3 50 -1.3 0 0.0 0 0.0 0 0.0 9 35
54 A 57 HIS H t T - 39 0 123.6 -27.7 179.9 -154.0 66.9 85.4 38 -3.0 69 -2.6 0 0.0 40 -0.5 12 65
67 A 70 GLY G T T 3 TS+ 0 0 59.2 -122.0 179.8 1.9 84.1 111.6 0 0.0 0 0.0 0 0.0 0 0.0 11 71
68 A 71 ARG R T T 3 TS+ 0 0 -72.9 -13.5 176.3 88.2 115.5 50.2 0 0.0 70 -1.4 0 0.0 0 0.0 8 68
69 A 72 VAL V t < T + 0 0 -83.9 97.8 -176.6 154.8 67.9 138.5 66 -2.6 0 0.0 0 0.0 0 0.0 13 68
70 A 73 ARG R e - 0 0 -136.0 138.8 179.3 -165.7 32.7 171.7 68 -1.4 83 -2.2 0 0.0 84 -0.9 12 54
71 A 74 THR T E E BD - 82 0 -125.6 127.6 178.7 -142.3 15.6 170.4 0 0.0 0 0.0 0 0.0 0 0.0 12 47
72 A 75 TYR Y E E BD - 81 0 -86.8 129.1 -179.2 -165.1 25.5 139.0 81 -2.9 81 -2.1 0 0.0 0 0.0 8 46
73 A 76 ARG R E E BD - 80 0 -124.5 142.0 178.1 -176.2 26.7 160.5 0 0.0 0 0.0 0 0.0 0 0.0 7 34
74 A 77 ASN N E E >BD >T + 79 0 -130.7 81.2 -178.2 179.5 11.4 142.4 79 -2.4 79 -1.6 0 0.0 78 -1.3 8 29
75 A 78 GLU E T T 4 5TS+ 0 0 -51.2 -48.9 180.0 49.7 80.4 25.6 0 0.0 0 0.0 0 0.0 0 0.0 7 18
76 A 79 GLU E T T 4 5TS+ 0 0 -56.3 -59.2 -179.3 43.2 112.9 13.9 0 0.0 0 0.0 0 0.0 0 0.0 4 16
77 A 80 ALA A T T 4 5TS- 0 0 -65.1 -11.1 178.6 -124.4 111.9 52.2 0 0.0 0 0.0 0 0.0 0 0.0 5 25
78 A 81 GLY G T T < 5T + 0 0 72.0 38.9 178.8 96.5 69.1 30.9 74 -1.3 0 0.0 0 0.0 0 0.0 10 25
79 A 82 TRP W E E BD T - 230 0 -65.8 143.8 -179.9 -125.7 21.8 113.5 0 0.0 92 -1.7 0 0.0 0 0.0 10 43
90 A 93 GLU E T e 3 TS+ 0 0 -60.6 -29.3 180.0 62.7 109.5 34.9 229 -2.1 0 0.0 0 0.0 0 0.0 11 37
91 A 94 LYS K T T 3 TS+ 0 0 -72.1 -12.4 178.7 93.3 77.3 54.6 0 0.0 93 -1.8 0 0.0 0 0.0 5 44
92 A 95 HIS H h > < T + 0 0 -84.3 85.5 -176.4 164.4 50.3 128.6 89 -1.7 96 -1.1 0 0.0 0 0.0 9 55
93 A 96 ARG R H H > T + 0 0 -80.1 -24.0 178.5 63.3 59.4 43.5 91 -1.8 97 -1.9 0 0.0 0 0.0 9 44
94 A 97 ILE I H H > TS+ 0 0 -66.1 -48.0 179.4 41.5 109.2 16.6 0 0.0 98 -1.7 0 0.0 0 0.0 12 55
95 A 98 VAL V H H > TS+ 0 0 -65.5 -35.5 179.4 53.5 114.5 29.2 0 0.0 99 -2.1 0 0.0 0 0.0 10 68
96 A 99 ARG R H H X TS+ 0 0 -67.3 -31.7 178.3 56.4 104.1 32.3 92 -1.1 100 -2.0 0 0.0 0 0.0 9 52
97 A 100 GLU E H H X TS+ 0 0 -65.5 -43.0 179.4 44.6 109.5 23.4 93 -1.9 101 -2.7 0 0.0 0 0.0 11 45
98 A 101 TYR Y H H X TS+ 0 0 -69.3 -34.5 178.9 58.0 108.7 29.3 94 -1.7 102 -2.3 0 0.0 0 0.0 11 55
99 A 102 ILE I H H < >TS+ 0 0 -60.2 -42.9 179.4 40.2 112.4 23.2 95 -2.1 104 -2.9 0 0.0 0 0.0 11 49
100 A 103 ARG R H H < >5TS+ 0 0 -70.8 -44.6 -179.5 57.0 111.4 22.3 96 -2.0 103 -2.1 0 0.0 0 0.0 9 32
101 A 104 LYS K H H < 35TS+ 0 0 -54.4 -38.4 -179.5 43.7 111.0 31.0 97 -2.7 0 0.0 0 0.0 0 0.0 8 34
102 A 105 PHE F T h < 35TS- 0 0 -92.2 9.8 178.2 -118.7 114.7 72.8 98 -2.3 0 0.0 0 0.0 0 0.0 9 36
103 A 106 ASP D T T <5T + 0 0 59.3 34.3 178.9 151.9 60.4 36.6 100 -2.1 0 0.0 0 0.0 0 0.0 6 27
104 A 107 LEU L t T - 0 0 -142.9 114.6 -179.1 -150.9 16.6 157.8 0 0.0 116 -2.5 0 0.0 0 0.0 13 39
114 A 117 ASP D T T 3 TS+ 0 0 -55.2 -22.3 -179.7 59.0 98.9 45.9 0 0.0 128 -2.3 0 0.0 0 0.0 9 35
115 A 118 ASN N T T 3 TS+ 0 0 -86.5 -6.9 179.7 93.0 88.8 57.3 0 0.0 0 0.0 0 0.0 0 0.0 10 37
116 A 119 ALA A S e < TS- 0 0 -75.1 -177.4 -177.1 -102.9 75.7 95.3 113 -2.5 127 -2.2 0 0.0 0 0.0 15 50
117 A 120 TRP W E E DG - 126 0 -121.7 158.8 175.3 -158.9 16.9 142.7 0 0.0 344 -2.7 0 0.0 0 0.0 14 59
118 A 121 TYR Y E E DGh - 125 344 -123.2 126.4 176.6 -178.9 12.4 174.1 125 -2.2 125 -2.2 0 0.0 0 0.0 14 60
119 A 122 PHE F E E DGh + 124 345 -130.0 90.4 -176.9 155.3 21.9 145.4 344 -2.6 346 -1.4 0 0.0 0 0.0 15 49
120 A 123 ILE I E E DG > T - 123 0 -124.3 131.6 179.9 -10.1 66.5 166.9 123 -2.0 123 -2.5 0 0.0 0 0.0 11 48
121 A 124 LYS K T T 3 TS- 0 0 49.7 40.0 -180.0 -57.5 128.5 30.7 0 0.0 0 0.0 0 0.0 0 0.0 6 31
122 A 125 ASN N T T 3 TS+ 0 0 66.8 15.5 178.2 128.6 110.4 51.6 0 0.0 124 -0.5 0 0.0 0 0.0 5 29
123 A 126 ILE I E E DG < T - 120 0 -102.8 126.1 -178.9 -159.6 44.2 154.1 120 -2.5 120 -2.0 0 0.0 125 -0.6 8 33
124 A 127 ARG R E E DG + 119 0 -112.2 116.5 -179.3 151.2 23.9 157.9 122 -0.5 0 0.0 0 0.0 0 0.0 9 39
125 A 128 LYS K E E DG - 118 0 -143.7 151.9 178.3 -102.0 45.8 170.6 118 -2.2 118 -2.2 123 -0.6 0 0.0 10 38
126 A 129 LYS K E E >DG T - 117 0 -68.1 149.5 178.2 -120.8 32.5 112.0 0 0.0 130 -2.1 0 0.0 0 0.0 11 42
127 A 130 VAL V H H > TS+ 0 0 -58.5 -37.9 179.8 55.9 115.9 27.0 116 -2.2 131 -2.1 0 0.0 0 0.0 13 47
128 A 131 GLY G H H > TS+ 0 0 -62.5 -38.9 -180.0 49.6 105.8 28.6 114 -2.3 132 -1.4 0 0.0 0 0.0 10 33
129 A 132 GLU E H H > TS+ 0 0 -67.2 -43.1 180.0 47.9 111.5 24.5 0 0.0 133 -2.2 0 0.0 0 0.0 10 31
130 A 133 VAL V H H < TS+ 0 0 -66.5 -34.8 179.1 57.0 107.0 31.5 126 -2.1 0 0.0 0 0.0 0 0.0 13 42
131 A 134 LYS K H H < TS+ 0 0 -62.9 -36.9 -179.9 39.4 114.2 27.9 127 -2.1 0 0.0 0 0.0 0 0.0 8 38
132 A 135 LYS K H H < TS+ 0 0 -82.2 -29.6 -179.3 24.9 132.2 38.2 128 -1.4 0 0.0 0 0.0 0 0.0 6 25
133 A 136 ASP D h < > T + 0 0 -139.6 82.8 -179.9 175.8 60.7 132.5 129 -2.2 136 -2.2 0 0.0 0 0.0 8 31
134 A 137 PRO P G G > TS+ 0 0 -55.7 -30.7 -179.6 70.5 78.9 37.3 0 0.0 137 -1.6 0 0.0 0 0.0 12 47
135 A 138 GLY G G G > TS+ 0 0 -64.3 -12.1 179.7 86.8 74.1 51.4 0 0.0 138 -2.1 0 0.0 0 0.0 9 40
136 A 139 LEU L G G < TS+ 0 0 -57.8 -30.1 -179.2 54.8 84.8 35.9 133 -2.2 0 0.0 0 0.0 0 0.0 8 35
137 A 140 LEU L G G < TS- 0 0 -87.8 6.6 177.2 -132.0 106.3 69.2 134 -1.6 0 0.0 0 0.0 0 0.0 9 43
138 A 141 LYS K g < T + 0 0 50.7 38.6 178.0 169.4 38.9 41.7 135 -2.1 0 0.0 0 0.0 0 0.0 6 39
139 A 142 TYR Y - 0 0 -80.3 131.1 -179.9 -117.1 41.6 132.3 0 0.0 141 -1.0 0 0.0 0 0.0 9 40
140 A 143 PRO P + 0 0 -69.5 99.6 -179.8 167.6 51.0 122.5 0 0.0 195 -0.6 0 0.0 0 0.0 7 31
141 A 144 VAL V - 0 0 -113.5 168.6 178.8 -95.5 38.4 131.9 139 -1.0 0 0.0 0 0.0 0 0.0 10 35
142 A 145 LYS K t > > T - 0 0 -76.5 155.7 180.0 -107.5 41.1 115.4 0 0.0 145 -1.5 0 0.0 146 -1.2 7 29
143 A 146 PRO P T T 4 3 TS+ 0 0 -51.6 -36.6 -179.3 52.4 122.1 31.9 0 0.0 0 0.0 0 0.0 0 0.0 5 20
144 A 147 SER S T T 4 3 TS+ 0 0 -74.2 -21.3 -179.6 48.5 109.2 44.6 0 0.0 0 0.0 0 0.0 0 0.0 4 25
145 A 148 GLU E T T 4 X TS+ 0 0 -93.6 -11.7 -179.1 119.2 86.1 55.2 142 -1.5 148 -1.6 0 0.0 0 0.0 9 37
146 A 149 ALA A T T < 3 TS+ 0 0 -56.8 144.9 179.4 19.0 74.0 100.2 142 -1.2 0 0.0 0 0.0 0 0.0 8 33
147 A 150 GLY G T T 3 TS+ 0 0 75.7 -1.3 -179.4 120.3 98.1 64.8 0 0.0 0 0.0 0 0.0 0 0.0 7 31
148 A 151 LYS K t < T - 0 0 -100.7 145.9 179.8 -124.2 60.7 137.8 145 -1.6 0 0.0 0 0.0 0 0.0 9 38
149 A 152 SER S h > T - 0 0 -79.8 162.1 179.1 -107.0 29.7 111.8 0 0.0 153 -2.7 0 0.0 0 0.0 8 45
150 A 153 ALA A H H > TS+ 0 0 -54.5 -42.3 179.9 53.4 123.2 24.5 0 0.0 154 -2.2 0 0.0 0 0.0 12 54
151 A 154 GLY G H H > TS+ 0 0 -60.8 -40.8 179.9 47.1 109.0 27.7 0 0.0 155 -2.4 0 0.0 0 0.0 9 52
152 A 155 GLN Q H H > TS+ 0 0 -67.5 -43.6 179.7 52.7 110.1 24.0 0 0.0 156 -2.6 0 0.0 0 0.0 8 41
153 A 156 LEU L H H X TS+ 0 0 -59.3 -39.8 179.4 48.3 111.2 26.8 149 -2.7 157 -1.3 0 0.0 0 0.0 13 50
154 A 157 TYR Y H H X TS+ 0 0 -66.6 -51.8 -179.6 47.3 111.7 16.8 150 -2.2 158 -0.6 0 0.0 0 0.0 9 61
155 A 158 GLU E H H < > TS+ 0 0 -56.2 -47.5 -179.6 50.7 111.7 22.3 151 -2.4 158 -1.5 0 0.0 0 0.0 8 47
156 A 159 GLU E H H < > TS+ 0 0 -61.5 -31.3 -179.8 63.2 100.7 34.8 152 -2.6 159 -1.6 0 0.0 0 0.0 8 39
157 A 160 SER S H H < > TS+ 0 0 -68.7 -14.4 180.0 72.8 88.5 48.3 153 -1.3 160 -0.6 0 0.0 0 0.0 12 49
158 A 161 LEU L T h X < T + 0 0 -78.4 -2.4 179.9 101.8 64.8 60.4 155 -1.5 162 -2.3 154 -0.6 0 0.0 9 52
159 A 162 GLY G H H > < TS+ 0 0 -46.7 -49.1 179.7 54.1 77.5 26.8 156 -1.6 163 -2.5 0 0.0 0 0.0 9 32
160 A 163 LYS K H H > < TS+ 0 0 -53.2 -48.7 -179.2 46.9 109.2 24.9 157 -0.6 164 -2.6 0 0.0 0 0.0 9 38
161 A 164 VAL V H H > TS+ 0 0 -62.1 -44.1 179.7 52.4 110.5 24.2 0 0.0 165 -2.4 0 0.0 0 0.0 8 50
162 A 165 VAL V H H X TS+ 0 0 -58.2 -45.1 179.1 46.6 111.9 23.4 158 -2.3 166 -2.2 0 0.0 0 0.0 10 39
163 A 166 GLU E H H X TS+ 0 0 -63.1 -46.8 179.6 52.4 109.9 23.4 159 -2.5 167 -1.8 0 0.0 0 0.0 8 28
164 A 167 GLU E H H X TS+ 0 0 -56.1 -40.9 -179.8 51.1 109.8 27.3 160 -2.6 168 -1.3 0 0.0 0 0.0 10 28
165 A 168 LEU L H H < > TS+ 0 0 -62.7 -49.5 179.8 49.7 108.0 19.8 161 -2.4 168 -0.6 0 0.0 0 0.0 12 28
166 A 169 LYS K H H < 3 TS+ 0 0 -58.7 -31.1 -178.1 45.9 115.6 35.7 162 -2.2 0 0.0 0 0.0 0 0.0 7 22
167 A 170 ARG R H H < 3 TS+ 0 0 -88.0 -18.0 -179.4 3.4 131.8 48.3 163 -1.8 0 0.0 0 0.0 0 0.0 6 19
168 A 171 THR T S h < < TS- 0 0 -129.9 -112.3 -178.3 -83.2 90.9 80.8 164 -1.3 0 0.0 165 -0.6 0 0.0 8 21
169 A 172 ASN N h > T - 0 0 -161.2 171.1 179.9 -92.4 37.3 162.5 0 0.0 173 -1.8 0 0.0 0 0.0 9 24
170 A 173 CYS C H H > TS+ 0 0 -61.5 -46.1 -179.5 52.8 120.1 24.4 0 0.0 174 -2.4 0 0.0 0 0.0 9 33
171 A 174 SER S H H > TS+ 0 0 -60.5 -34.0 179.8 53.4 108.5 30.6 0 0.0 175 -1.7 0 0.0 0 0.0 7 33
172 A 175 TYR Y H H > TS+ 0 0 -66.6 -49.4 -179.2 39.6 113.1 20.1 0 0.0 176 -2.7 0 0.0 0 0.0 9 29
173 A 176 ILE I H H X TS+ 0 0 -71.7 -31.4 178.9 55.1 113.4 34.6 169 -1.8 177 -2.8 0 0.0 0 0.0 12 42
174 A 177 LEU L H H < TS+ 0 0 -66.6 -38.3 179.6 41.7 114.3 25.5 170 -2.4 0 0.0 0 0.0 0 0.0 10 53
175 A 178 ASN N H H < > TS+ 0 0 -72.5 -46.8 -179.3 46.7 117.6 22.0 171 -1.7 178 -0.7 0 0.0 0 0.0 10 38
176 A 179 LYS K H H < > TS+ 0 0 -62.8 -50.0 -177.6 46.0 113.0 20.6 172 -2.7 179 -1.6 0 0.0 0 0.0 8 40
177 A 180 TYR Y T h < 3 TS+ 0 0 -77.6 0.6 176.6 69.3 99.3 60.4 173 -2.8 214 -0.6 0 0.0 0 0.0 10 52
178 A 181 ASP D T T < TS+ 0 0 -87.0 -12.3 179.5 64.0 91.4 54.9 175 -0.7 433 -2.8 0 0.0 0 0.0 15 48
179 A 182 THR T S t < TS+ 0 0 -87.5 -3.8 179.3 70.9 97.2 62.0 176 -1.6 0 0.0 0 0.0 0 0.0 10 36
180 A 183 TYR Y S S S- 0 0 -111.8 154.3 175.0 -134.1 76.2 143.7 0 0.0 214 -2.4 0 0.0 0 0.0 12 40
181 A 184 SER S B h > B T - 213 0 -96.4 160.2 -179.1 -106.8 36.5 131.9 0 0.0 185 -1.9 0 0.0 0 0.0 14 44
182 A 185 THR T H H > TS+ 0 0 -57.0 -47.5 -179.4 45.4 118.2 24.0 212 -1.6 186 -2.2 0 0.0 0 0.0 14 58
183 A 186 LYS K H H > TS+ 0 0 -64.7 -40.0 -179.5 56.2 109.6 24.4 210 -2.2 187 -2.4 0 0.0 0 0.0 10 46
184 A 187 GLU E H H > TS+ 0 0 -59.6 -38.9 179.1 47.0 109.0 27.6 0 0.0 188 -2.7 0 0.0 0 0.0 11 44
185 A 188 TYR Y H H X >TS+ 0 0 -66.9 -51.6 -179.2 51.0 110.3 15.3 181 -1.9 189 -2.8 0 0.0 190 -2.6 11 52
186 A 189 LEU L H H < 5TS+ 0 0 -52.7 -41.5 -179.5 35.5 120.7 28.7 182 -2.2 192 -2.1 0 0.0 0 0.0 12 53
187 A 190 ILE I H H < 5TS+ 0 0 -78.9 -54.8 -177.9 34.6 126.3 16.7 183 -2.4 0 0.0 0 0.0 0 0.0 12 39
188 A 191 LYS K H H < 5TS+ 0 0 -71.9 -37.8 -178.8 16.2 137.1 32.5 184 -2.7 0 0.0 0 0.0 0 0.0 7 29
189 A 192 GLU E T h < 5TS+ 0 0 -106.3 -38.7 -179.9 47.0 128.0 38.4 185 -2.8 0 0.0 0 0.0 0 0.0 9 35
190 A 193 GLY G S t T - 0 0 -72.6 158.8 179.8 -108.1 30.6 109.7 0 0.0 197 -2.2 0 0.0 0 0.0 9 36
194 A 197 PRO P H H > TS+ 0 0 -56.2 -33.3 179.9 53.1 122.4 31.2 0 0.0 198 -2.0 0 0.0 0 0.0 9 36
195 A 198 GLY G H H > TS+ 0 0 -69.9 -38.6 179.5 50.1 106.4 29.8 140 -0.6 199 -2.1 0 0.0 0 0.0 10 43
196 A 199 ALA A H H > TS+ 0 0 -67.1 -38.8 179.5 49.2 111.5 28.0 0 0.0 200 -2.3 0 0.0 0 0.0 14 51
197 A 200 VAL V H H X TS+ 0 0 -67.0 -40.4 178.6 51.3 110.1 25.9 193 -2.2 201 -2.5 0 0.0 0 0.0 12 52
198 A 201 ASP D H H X TS+ 0 0 -62.1 -40.9 -179.5 49.2 110.9 25.8 194 -2.0 202 -2.5 0 0.0 0 0.0 10 48
199 A 202 MET M H H X TS+ 0 0 -65.7 -44.4 179.1 48.6 110.9 24.8 195 -2.1 203 -2.8 0 0.0 0 0.0 11 55
200 A 203 ILE I H H X TS+ 0 0 -61.8 -45.6 179.9 46.1 114.3 21.9 196 -2.3 204 -2.0 0 0.0 206 -0.8 15 63
201 A 204 GLY G H H < >TS+ 0 0 -63.4 -45.2 -179.4 42.1 118.3 21.9 197 -2.5 207 -2.0 0 0.0 206 -0.7 12 56
202 A 205 ASP D H H < 5TS+ 0 0 -67.2 -53.0 -176.5 29.2 125.6 18.9 198 -2.5 0 0.0 0 0.0 0 0.0 11 53
203 A 206 LEU L H H < 5TS+ 0 0 -86.2 -24.0 -179.7 43.9 123.5 43.2 199 -2.8 0 0.0 0 0.0 0 0.0 10 63
204 A 207 LEU L T h < 5TS- 0 0 -104.4 10.3 179.1 -114.4 107.5 73.7 200 -2.0 0 0.0 0 0.0 0 0.0 10 61
205 A 208 ASN N T T 5TS+ 0 0 62.4 34.8 178.4 122.3 81.8 32.9 0 0.0 0 0.0 0 0.0 0 0.0 9 59
206 A 209 GLU E g > TS+ 0 0 -48.4 -53.8 -179.4 44.1 92.0 25.4 201 -2.0 210 -1.4 0 0.0 0 0.0 10 54
208 A 211 SER S G G 3 TS+ 0 0 -73.3 -2.7 179.3 47.5 117.8 60.6 0 0.0 0 0.0 0 0.0 0 0.0 11 52
209 A 212 GLY G G G X TS+ 0 0 -120.6 13.8 -178.1 110.7 75.5 76.5 206 -1.8 212 -1.3 0 0.0 0 0.0 9 54
210 A 213 TYR Y T g < TS+ 0 0 -64.6 -17.7 -179.8 47.7 79.1 47.9 207 -1.4 183 -2.2 0 0.0 0 0.0 11 52
211 A 214 TYR Y T T 3 TS+ 0 0 -103.1 -0.9 -179.9 93.0 93.2 62.5 0 0.0 0 0.0 0 0.0 0 0.0 11 43
212 A 215 VAL V S t < TS- 0 0 -86.7 172.5 -179.7 -62.6 94.4 109.1 209 -1.3 182 -1.6 0 0.0 0 0.0 12 46
213 A 216 SER S B h > B > T - 181 0 -54.8 129.8 -179.6 -133.8 41.4 106.4 430 -2.2 216 -1.7 0 0.0 217 -0.9 17 51
214 A 217 PHE F H H > 3 TS+ 0 0 -58.2 -24.1 179.2 71.8 103.3 39.3 180 -2.4 218 -2.4 177 -0.6 0 0.0 15 59
215 A 218 ILE I H H > 3 TS+ 0 0 -59.8 -35.6 179.1 56.3 91.7 29.3 0 0.0 219 -2.5 0 0.0 0 0.0 10 62
216 A 219 GLU E H H > < TS+ 0 0 -62.2 -39.9 180.0 47.7 108.4 24.8 213 -1.7 220 -1.8 0 0.0 0 0.0 11 67
217 A 220 SER S H H X TS+ 0 0 -67.3 -43.7 179.8 49.9 111.0 23.2 213 -0.9 221 -2.6 0 0.0 0 0.0 10 67
218 A 221 LEU L H H X TS+ 0 0 -63.3 -38.5 179.0 50.2 110.5 27.5 214 -2.4 222 -2.5 0 0.0 0 0.0 8 69
219 A 222 LYS K H H X TS+ 0 0 -66.8 -36.3 179.0 48.6 111.5 29.1 215 -2.5 223 -0.9 0 0.0 0 0.0 10 57
220 A 223 HIS H H H X TS+ 0 0 -68.6 -40.1 179.2 50.4 111.5 26.3 216 -1.8 224 -2.5 0 0.0 0 0.0 8 57
221 A 224 ASP D H H X TS+ 0 0 -63.0 -43.8 -179.6 61.7 101.7 23.9 217 -2.6 225 -2.3 0 0.0 0 0.0 9 53
222 A 225 ASP D H H < TS+ 0 0 -53.9 -31.9 -179.9 33.1 115.5 35.7 218 -2.5 0 0.0 0 0.0 0 0.0 12 46
223 A 226 ILE I H H X TS+ 0 0 -90.5 -58.2 -178.1 38.6 123.3 20.8 219 -0.9 227 -1.7 0 0.0 0 0.0 9 46
224 A 227 PHE F H H < TS+ 0 0 -66.1 -33.1 -179.1 48.6 116.6 36.4 220 -2.5 0 0.0 0 0.0 0 0.0 7 45
225 A 228 ALA A T h < TS+ 0 0 -83.1 -15.3 -178.1 28.7 124.5 47.9 221 -2.3 0 0.0 0 0.0 0 0.0 6 41
226 A 229 TYR Y T T 4 TS+ 0 0 -124.8 -2.2 178.6 96.0 93.4 62.3 0 0.0 228 -0.6 0 0.0 0 0.0 9 32
227 A 230 GLU E t < T - 0 0 -93.7 123.8 -179.3 -172.2 45.8 144.4 223 -1.7 0 0.0 0 0.0 0 0.0 10 31
228 A 231 LYS K + 0 0 -87.8 -17.0 179.8 39.6 67.9 49.4 226 -0.6 0 0.0 0 0.0 0 0.0 5 26
229 A 232 ARG R e + 0 0 -143.7 136.8 178.2 179.4 53.7 170.9 0 0.0 90 -2.1 0 0.0 0 0.0 9 31
230 A 233 PHE F E E CEF - 89 109 -125.0 151.3 179.8 -164.4 13.0 156.3 109 -0.5 109 -2.8 0 0.0 0 0.0 13 44
231 A 234 ASP D E E CEF - 88 108 -138.0 154.5 176.8 -151.1 10.8 164.3 88 -1.8 88 -2.1 0 0.0 0 0.0 12 48
232 A 235 GLU E E E C F - 0 107 -116.6 158.9 179.4 -101.9 36.1 144.3 107 -2.9 107 -2.2 0 0.0 234 -0.5 13 53
233 A 236 ILE I E E C F> T - 0 106 -86.4 126.7 -180.0 -110.2 41.3 137.7 0 0.0 236 -2.0 0 0.0 0 0.0 12 52
234 A 237 VAL V T e 3 TS+ 0 0 -56.7 134.6 179.8 13.1 100.8 106.8 105 -2.6 0 0.0 232 -0.5 0 0.0 9 42
235 A 238 ASP D T T 3 TS- 0 0 74.7 11.7 178.4 -34.2 135.2 56.1 0 0.0 0 0.0 0 0.0 0 0.0 6 46
236 A 239 GLY G t X T - 0 0 117.4 136.1 -179.9 -107.4 52.5 86.4 233 -2.0 239 -1.6 0 0.0 0 0.0 11 48
237 A 240 MET M T T > TS+ 0 0 -61.9 -32.3 -178.4 68.5 110.4 35.3 0 0.0 240 -1.6 0 0.0 0 0.0 14 57
238 A 241 ASP D T h > 3 TS+ 0 0 -68.7 -2.6 178.2 87.0 75.4 57.0 0 0.0 242 -2.1 0 0.0 0 0.0 11 53
239 A 242 LYS K H H > < TS+ 0 0 -62.3 -31.9 -179.9 57.0 85.3 32.0 236 -1.6 243 -2.2 0 0.0 0 0.0 10 52
240 A 243 LEU L H H > < TS+ 0 0 -65.3 -58.8 179.8 39.0 109.4 13.0 237 -1.6 244 -2.3 0 0.0 0 0.0 11 60
241 A 244 PRO P H H > TS+ 0 0 -62.2 -33.2 179.2 54.7 115.9 29.0 0 0.0 245 -2.6 0 0.0 0 0.0 13 65
242 A 245 THR T H H X TS+ 0 0 -63.3 -45.5 -179.7 46.1 109.6 21.0 238 -2.1 246 -2.7 0 0.0 0 0.0 10 53
243 A 246 ALA A H H X TS+ 0 0 -64.1 -42.1 179.8 48.3 113.8 25.4 239 -2.2 247 -1.1 0 0.0 0 0.0 9 46
244 A 247 MET M H H X TS+ 0 0 -64.7 -41.4 179.2 49.6 113.2 24.2 240 -2.3 248 -0.6 0 0.0 0 0.0 12 56
245 A 248 TYR Y H H < > TS+ 0 0 -62.5 -50.9 -179.1 55.1 104.6 21.1 241 -2.6 248 -1.7 0 0.0 0 0.0 11 53
246 A 249 ARG R H H < > TS+ 0 0 -56.1 -26.9 -179.9 62.4 101.0 37.7 242 -2.7 249 -0.7 0 0.0 0 0.0 7 39
247 A 250 ASP D H H < 3 TS+ 0 0 -69.9 -28.2 179.4 22.6 120.2 38.3 243 -1.1 0 0.0 0 0.0 0 0.0 7 40
248 A 251 ILE I G h < X TS+ 0 0 -125.9 27.0 -177.8 138.5 86.0 90.6 245 -1.7 251 -2.4 244 -0.6 0 0.0 11 44
249 A 252 GLN Q G T X T + 0 0 -42.1 -48.8 -178.9 55.7 64.5 38.8 246 -0.7 252 -1.5 0 0.0 0 0.0 7 38
250 A 253 ASP D G T 3 TS+ 0 0 -69.7 -3.9 -179.7 54.1 105.9 57.5 0 0.0 0 0.0 0 0.0 0 0.0 5 29
251 A 254 LYS K G e < TS+ 0 0 -108.1 -0.1 -179.2 88.6 91.2 65.3 248 -2.4 58 -3.3 0 0.0 0 0.0 8 43
252 A 255 VAL V E E Ac < T - 58 0 -106.1 127.3 179.2 -165.2 56.1 151.0 249 -1.5 254 -0.5 0 0.0 0 0.0 12 53
253 A 256 HIS H E E Ac - 59 0 -112.4 122.9 179.5 -157.1 8.7 160.5 58 -3.2 60 -3.1 0 0.0 0 0.0 10 48
254 A 257 PHE F S S S+ 0 0 -93.9 165.2 -179.0 30.6 73.1 120.3 252 -0.5 0 0.0 0 0.0 0 0.0 10 44
255 A 258 ASN N S S S+ 0 0 55.7 34.4 179.7 129.8 86.2 32.3 62 -2.5 257 -0.6 0 0.0 0 0.0 12 36
256 A 259 ALA A - 0 0 -121.5 92.1 -179.4 -173.0 38.0 148.3 60 -2.9 258 -0.7 0 0.0 0 0.0 13 45
257 A 260 GLN Q E E EI - 273 0 -92.6 113.5 179.4 -135.0 20.4 141.6 273 -1.0 273 -2.6 255 -0.6 0 0.0 11 52
258 A 261 VAL V E E EI + 272 0 -66.0 131.0 -179.8 166.7 31.7 115.7 256 -0.7 0 0.0 0 0.0 0 0.0 13 56
259 A 262 ILE I E E E* + 0 0 -121.6 -13.7 -179.8 33.8 60.6 58.7 271 -2.7 300 -2.5 0 0.0 0 0.0 11 45
260 A 263 LYS K E E EIj - 271 300 -148.9 141.6 177.6 -178.4 49.6 175.4 271 -1.8 271 -2.7 0 0.0 0 0.0 10 44
261 A 264 ILE I E E EIj + 270 301 -140.6 117.7 179.5 174.2 12.9 164.7 300 -2.5 302 -2.1 0 0.0 0 0.0 13 56
262 A 265 GLN Q E E EIj - 269 302 -122.3 152.7 179.7 -175.4 5.1 154.5 269 -2.7 269 -3.5 0 0.0 0 0.0 10 42
263 A 266 GLN Q E E EI - 268 0 -149.7 152.5 176.6 -175.7 12.7 175.2 302 -2.3 0 0.0 0 0.0 0 0.0 11 38
264 A 267 ASN N e - 0 0 -129.1 -174.1 -178.8 -78.0 56.8 131.6 267 -2.6 0 0.0 0 0.0 0 0.0 6 25
265 A 268 ASP D S S S+ 0 0 -66.2 -14.7 -178.6 31.7 128.5 46.1 0 0.0 0 0.0 0 0.0 0 0.0 5 21
266 A 269 GLN Q S S S+ 0 0 -112.2 -33.0 -178.3 11.8 121.3 41.0 0 0.0 0 0.0 0 0.0 0 0.0 6 26
267 A 270 LYS K e - 0 0 -144.4 170.2 178.1 -135.0 53.5 156.5 0 0.0 264 -2.6 0 0.0 0 0.0 11 33
268 A 271 VAL V E E EIK - 263 284 -126.7 144.4 -179.8 -152.6 15.8 162.4 284 -2.6 284 -2.6 0 0.0 0 0.0 15 47
269 A 272 THR T E E EIK - 262 283 -123.3 126.4 -178.7 -164.0 7.1 169.8 262 -3.5 262 -2.7 0 0.0 271 -0.5 11 45
270 A 273 VAL V E E EIK - 261 282 -114.3 124.3 177.9 -165.6 1.3 160.2 282 -3.2 282 -2.6 0 0.0 0 0.0 13 54
271 A 274 VAL V E E EIK + 260 281 -109.1 133.6 -179.1 177.1 12.6 155.9 260 -2.7 259 -2.7 269 -0.5 260 -1.8 12 47
272 A 275 TYR Y E E EI - 258 0 -137.1 154.2 179.2 -125.0 24.3 164.7 280 -2.0 0 0.0 0 0.0 0 0.0 12 46
273 A 276 GLU E E E EI - 257 0 -92.1 159.3 178.8 -165.3 24.4 124.0 257 -2.6 257 -1.0 0 0.0 0 0.0 14 33
274 A 277 THR T - 0 0 -129.1 -171.1 179.7 -84.8 42.8 128.3 278 -0.8 0 0.0 276 -0.6 0 0.0 11 28
275 A 278 LEU L S S S+ 0 0 -73.7 -18.6 178.1 48.0 115.1 46.4 0 0.0 0 0.0 0 0.0 0 0.0 7 21
276 A 279 SER S S S S- 0 0 -104.4 -166.9 179.9 -87.2 110.5 107.9 0 0.0 274 -0.6 0 0.0 0 0.0 5 13
277 A 280 LYS K S S S+ 0 0 -80.0 -11.3 -179.8 112.4 92.8 53.1 0 0.0 0 0.0 0 0.0 0 0.0 6 15
278 A 281 GLU E - 0 0 -65.2 132.0 178.8 -173.9 45.4 115.4 0 0.0 274 -0.8 0 0.0 0 0.0 7 19
279 A 282 THR T - 0 0 -129.5 81.4 -179.6 -156.8 16.7 138.7 0 0.0 0 0.0 0 0.0 0 0.0 8 27
280 A 283 PRO P e - 0 0 -56.6 159.3 179.4 -143.8 3.3 91.9 0 0.0 272 -2.0 0 0.0 0 0.0 8 32
281 A 284 SER S E E EK - 271 0 -128.9 136.4 179.5 -166.9 11.7 170.2 0 0.0 0 0.0 0 0.0 0 0.0 8 36
282 A 285 VAL V E E EK - 270 0 -130.0 129.8 179.9 -153.7 6.7 172.9 270 -2.6 270 -3.2 0 0.0 0 0.0 7 42
283 A 286 THR T E E EK + 269 0 -102.5 136.7 -179.9 154.8 26.5 147.6 0 0.0 0 0.0 0 0.0 0 0.0 8 37
284 A 287 ALA A E E EK - 268 0 -147.1 -178.7 -179.9 -109.7 51.7 148.2 268 -2.6 268 -2.6 0 0.0 0 0.0 12 47
285 A 288 ASP D S S S+ 0 0 -86.9 -35.3 -179.8 4.7 97.1 36.0 32 -2.4 0 0.0 0 0.0 0 0.0 11 47
286 A 289 TYR Y E E Ab - 33 0 -146.5 162.0 177.4 -154.9 58.8 163.9 32 -1.6 34 -2.5 0 0.0 0 0.0 14 58
287 A 290 VAL V E E Abl - 34 449 -142.3 135.8 178.7 -157.9 4.1 175.8 448 -2.1 450 -3.0 0 0.0 289 -0.6 13 73
288 A 291 ILE I E E Abl - 35 450 -116.1 114.4 179.8 -148.5 13.6 164.3 34 -2.7 36 -2.4 0 0.0 290 -0.6 15 83
289 A 292 VAL V E E Abl + 36 451 -85.3 118.3 -178.0 169.8 23.2 138.5 450 -3.2 452 -2.3 287 -0.6 0 0.0 13 83
290 A 293 CYS C e + 0 0 -122.0 35.2 178.9 112.2 34.9 97.2 36 -2.7 0 0.0 288 -0.6 0 0.0 15 77
291 A 294 THR T S S S- 0 0 -94.8 178.8 177.4 -78.2 80.2 112.1 0 0.0 0 0.0 0 0.0 0 0.0 12 73
292 A 295 THR T h > T - 0 0 -72.5 163.7 -179.0 -105.9 49.3 112.1 0 0.0 296 -1.1 0 0.0 0 0.0 12 72
293 A 296 SER S H H > TS+ 0 0 -60.2 -39.9 179.9 52.5 119.4 28.8 0 0.0 297 -0.9 0 0.0 0 0.0 10 66
294 A 297 ARG R H H 4 > TS+ 0 0 -64.4 -38.2 180.0 56.3 104.7 26.1 0 0.0 297 -0.8 0 0.0 0 0.0 11 49
295 A 298 ALA A H H 4 > TS+ 0 0 -62.9 -29.7 179.9 64.6 97.1 36.0 0 0.0 298 -1.3 0 0.0 0 0.0 11 61
296 A 299 VAL V H H < > TS+ 0 0 -61.4 -36.3 -178.7 62.0 93.0 29.8 292 -1.1 299 -1.4 0 0.0 0 0.0 10 62
297 A 300 ARG R T h < < TS+ 0 0 -67.2 -12.9 179.4 60.7 95.4 51.5 293 -0.9 0 0.0 294 -0.8 0 0.0 9 41
298 A 301 LEU L T T < TS+ 0 0 -87.8 -14.9 -180.0 86.7 88.7 50.9 295 -1.3 0 0.0 0 0.0 0 0.0 7 36
299 A 302 ILE I S t < TS- 0 0 -88.4 132.8 179.1 -130.4 79.9 135.6 296 -1.4 301 -0.6 0 0.0 0 0.0 10 50
300 A 303 LYS K E E Ej - 260 0 -85.5 117.7 -179.7 -160.9 25.8 138.6 259 -2.5 261 -2.5 0 0.0 0 0.0 9 33
301 A 304 PHE F E E Ej - 261 0 -102.6 140.1 179.3 -136.8 8.3 144.3 299 -0.6 0 0.0 0 0.0 0 0.0 9 41
302 A 305 ASN N E E Ej S+ 262 0 -141.5 111.6 -2.7 25.6 103.0 155.4 261 -2.1 263 -2.3 0 0.0 0 0.0 8 32
303 A 306 PRO P S S S- 0 0 -65.1 158.6 -179.8 -115.8 117.7 56.0 0 0.0 0 0.0 0 0.0 0 0.0 6 27
304 A 307 PRO P - 0 0 -63.7 155.2 179.1 -88.2 33.7 101.4 0 0.0 0 0.0 0 0.0 0 0.0 6 32
305 A 308 LEU L - 0 0 -64.2 136.2 -178.7 -101.3 56.9 116.6 0 0.0 0 0.0 0 0.0 0 0.0 9 42
306 A 309 LEU L h > T - 0 0 -60.5 155.2 -179.5 -99.2 33.1 97.5 0 0.0 310 -2.9 0 0.0 0 0.0 6 33
307 A 310 PRO P H H > TS+ 0 0 -40.5 -54.0 -178.3 49.4 116.4 36.9 0 0.0 311 -2.6 0 0.0 0 0.0 6 25
308 A 311 LYS K H H > TS+ 0 0 -61.5 -45.1 179.4 40.4 117.1 23.6 0 0.0 312 -2.0 0 0.0 0 0.0 8 27
309 A 312 LYS K H H > TS+ 0 0 -69.2 -43.3 179.9 54.2 114.2 22.9 0 0.0 313 -2.6 0 0.0 0 0.0 12 42
310 A 313 ALA A H H X TS+ 0 0 -56.8 -43.8 180.0 46.7 110.2 25.1 306 -2.9 314 -1.6 0 0.0 0 0.0 9 42
311 A 314 HIS H H H X TS+ 0 0 -65.1 -45.9 179.1 51.6 110.9 21.6 307 -2.6 315 -2.8 0 0.0 0 0.0 8 33
312 A 315 ALA A H H X TS+ 0 0 -56.5 -45.5 -180.0 50.5 109.3 23.7 308 -2.0 316 -2.6 0 0.0 0 0.0 11 44
313 A 316 LEU L H H < TS+ 0 0 -62.4 -34.9 -179.8 46.6 113.6 31.8 309 -2.6 0 0.0 0 0.0 0 0.0 12 54
314 A 317 ARG R H H < TS+ 0 0 -74.4 -41.2 -176.0 33.3 121.5 25.7 310 -1.6 0 0.0 0 0.0 0 0.0 9 37
315 A 318 SER S H H < TS+ 0 0 -93.2 -22.6 180.0 117.2 78.9 45.9 311 -2.8 0 0.0 0 0.0 0 0.0 6 40
316 A 319 VAL V h < T - 0 0 -52.3 124.2 -177.5 -128.9 64.4 106.9 312 -2.6 0 0.0 0 0.0 0 0.0 13 52
317 A 320 HIS H e - 0 0 -81.5 148.0 177.3 -163.3 20.9 115.8 0 0.0 429 -2.7 0 0.0 0 0.0 8 55
318 A 321 TYR Y E E FM - 428 0 -128.0 140.9 178.3 -141.1 11.9 169.3 0 0.0 0 0.0 0 0.0 0 0.0 10 58
319 A 322 ARG R E E FM - 427 0 -103.4 142.6 179.9 -113.2 25.2 146.9 427 -2.8 427 -2.2 0 0.0 0 0.0 12 55
320 A 323 SER S e - 0 0 -68.0 160.5 179.0 -168.1 28.0 103.8 0 0.0 372 -2.3 0 0.0 0 0.0 15 54
321 A 324 GLY G E E DN + 371 0 -153.1 118.4 -179.1 179.4 6.5 153.8 0 0.0 417 -2.3 0 0.0 0 0.0 14 57
322 A 325 THR T E E DNO - 370 416 -130.8 130.3 178.9 -170.7 7.6 170.6 370 -2.4 370 -2.1 0 0.0 0 0.0 15 63
323 A 326 LYS K E E DNO - 369 415 -120.4 128.4 179.1 -162.1 5.8 167.1 415 -2.0 415 -2.9 0 0.0 325 -0.5 12 66
324 A 327 ILE I E E DNO - 368 414 -110.3 120.8 -177.8 -156.5 14.6 162.3 368 -2.5 368 -2.2 0 0.0 0 0.0 14 65
325 A 328 PHE F E E DNO - 367 413 -106.2 131.5 176.8 -169.0 11.4 148.3 413 -3.2 412 -1.9 323 -0.5 413 -1.2 13 62
326 A 329 LEU L E E DNO - 366 411 -116.0 125.8 179.1 -150.5 12.8 166.4 366 -2.5 366 -2.2 0 0.0 328 -0.6 12 59
327 A 330 THR T E E DNO - 365 410 -97.5 122.3 -176.6 -166.7 20.9 150.3 410 -2.3 410 -1.3 0 0.0 0 0.0 12 53
328 A 331 CYS C E E DNO - 364 409 -118.0 145.1 178.0 -167.5 33.4 150.5 364 -3.3 364 -2.3 326 -0.6 0 0.0 12 48
329 A 332 THR T S e S+ 0 0 -97.4 -13.3 177.4 51.2 93.3 57.1 408 -2.6 0 0.0 0 0.0 0 0.0 9 34
330 A 333 THR T S S S- 0 0 -126.3 109.5 -179.5 -152.1 76.7 163.9 408 -0.8 332 -2.2 0 0.0 0 0.0 9 38
331 A 334 LYS K g > T + 0 0 -82.2 71.1 -177.7 173.5 23.8 119.0 0 0.0 334 -2.1 0 0.0 0 0.0 10 44
332 A 335 PHE F G G > T + 0 0 -52.6 -27.4 -179.4 69.5 66.3 46.0 330 -2.2 335 -1.4 0 0.0 0 0.0 7 47
333 A 336 TRP W G G >>TS+ 0 0 -68.0 -22.0 179.5 69.9 84.6 42.5 0 0.0 338 -1.6 0 0.0 336 -1.5 10 55
334 A 337 GLU E G G X5TS+ 0 0 -67.6 -19.5 179.4 68.9 85.6 43.5 331 -2.1 337 -1.5 0 0.0 0 0.0 8 40
335 A 338 ASP D G G <5TS+ 0 0 -70.7 -18.3 178.4 53.4 96.3 45.3 332 -1.4 0 0.0 0 0.0 0 0.0 7 28
336 A 339 ASP D G G <5TS- 0 0 -94.5 5.6 -180.0 -104.4 127.1 71.8 333 -1.5 0 0.0 0 0.0 0 0.0 8 36
337 A 340 GLY G T g <5TS+ 0 0 79.4 20.5 -178.8 153.1 71.4 46.1 334 -1.5 0 0.0 0 0.0 0 0.0 8 29
338 A 341 ILE I t TS- 0 0 -74.0 164.4 -179.2 -92.1 96.5 111.3 0 0.0 350 -1.7 0 0.0 0 0.0 8 46
348 A 351 PRO P T T 3 TS+ 0 0 -50.4 -34.1 179.9 62.6 125.6 39.3 0 0.0 0 0.0 0 0.0 0 0.0 10 51
349 A 352 SER S T T 3 TS+ 0 0 -62.1 -31.9 178.3 175.9 77.2 33.1 0 0.0 351 -3.1 0 0.0 0 0.0 14 60
350 A 353 ARG R e < T + 0 0 61.2 -61.1 179.4 30.8 59.4 104.8 347 -1.7 345 -2.5 0 0.0 0 0.0 12 62
351 A 354 PHE F E E DP - 344 0 -134.8 125.8 179.8 -164.8 64.2 169.6 349 -3.1 369 -2.9 0 0.0 353 -0.6 12 61
352 A 355 ILE I E E DPQ - 343 368 -109.1 120.0 179.7 -158.4 11.4 159.2 343 -1.9 343 -2.1 0 0.0 0 0.0 12 72
353 A 356 TYR Y E E DPQ - 342 367 -102.7 134.2 -179.8 -152.3 2.9 147.8 367 -3.1 367 -2.3 351 -0.6 0 0.0 12 62
354 A 357 TYR Y e - 0 0 -104.8 141.7 -179.0 -94.3 30.8 146.8 341 -2.3 0 0.0 0 0.0 0 0.0 13 63
355 A 358 PRO P - 0 0 -57.6 141.5 179.7 -162.2 20.3 98.9 0 0.0 0 0.0 0 0.0 0 0.0 11 62
356 A 359 ASN N S S S+ 0 0 -101.1 -1.6 179.8 56.1 76.8 68.4 0 0.0 0 0.0 0 0.0 0 0.0 11 49
357 A 360 HIS H S S S- 0 0 -129.4 159.4 179.7 -135.2 74.3 153.9 0 0.0 0 0.0 0 0.0 0 0.0 5 45
358 A 361 ASN N - 0 0 -113.9 155.4 178.8 -137.7 11.8 143.0 0 0.0 0 0.0 0 0.0 0 0.0 8 39
359 A 362 PHE F t > T - 0 0 -114.5 136.7 -178.7 -120.1 23.2 161.1 363 -0.6 362 -3.4 0 0.0 0 0.0 9 32
360 A 363 THR T T T 3 TS+ 0 0 -37.6 -52.4 -178.8 52.8 113.0 33.2 0 0.0 0 0.0 0 0.0 0 0.0 6 24
361 A 364 ASN N T T 3 TS- 0 0 -70.3 1.6 179.6 -108.7 119.0 65.3 0 0.0 0 0.0 0 0.0 0 0.0 5 20
362 A 365 GLY G t < T + 0 0 84.0 4.6 179.7 150.7 67.5 58.5 359 -3.4 0 0.0 0 0.0 0 0.0 8 28
363 A 366 VAL V - 0 0 -72.6 144.6 178.6 -166.2 25.6 115.4 0 0.0 359 -0.6 0 0.0 0 0.0 14 41
364 A 367 GLY G E E DN - 328 0 -133.2 139.1 -179.9 -152.4 8.3 174.5 328 -2.3 328 -3.3 0 0.0 366 -0.5 12 50
365 A 368 VAL V E E DN - 327 0 -114.8 120.9 178.4 -166.7 10.9 161.5 0 0.0 0 0.0 0 0.0 0 0.0 11 62
366 A 369 ILE I E E DN - 326 0 -106.4 150.7 -175.6 -148.6 8.8 145.1 326 -2.2 326 -2.5 364 -0.5 0 0.0 12 68
367 A 370 ILE I E E DNQ - 325 353 -127.3 135.7 175.9 -158.2 15.2 162.3 353 -2.3 353 -3.1 0 0.0 369 -0.6 12 71
368 A 371 ALA A E E DNQ - 324 352 -104.2 122.8 -176.6 -172.7 29.2 160.9 324 -2.2 324 -2.5 0 0.0 0 0.0 13 74
369 A 372 TYR Y E E DN + 323 0 -130.2 124.1 178.9 165.7 12.8 165.4 351 -2.9 0 0.0 367 -0.6 0 0.0 14 68
370 A 373 GLY G E E DN - 322 0 -132.1 155.4 178.9 -159.6 13.8 159.4 322 -2.1 322 -2.4 0 0.0 0 0.0 12 58
371 A 374 ILE I E E >DN > T - 321 0 -129.3 162.7 -179.8 -5.9 57.7 150.8 0 0.0 374 -1.7 0 0.0 375 -0.5 12 61
372 A 375 GLY G H H > > TS- 0 0 55.3 -137.9 -179.5 -5.6 133.5 103.3 320 -2.3 376 -2.4 0 0.0 375 -0.8 11 50
373 A 376 ASP D H H > 3 TS+ 0 0 -60.1 -26.3 178.5 63.1 132.7 40.7 0 0.0 377 -1.1 0 0.0 0 0.0 8 42
374 A 377 ASP D H H 4 < TS+ 0 0 -65.1 -38.9 178.5 40.0 110.4 25.6 371 -1.7 0 0.0 0 0.0 0 0.0 12 49
375 A 378 ALA A H H X X TS+ 0 0 -74.5 -40.3 -179.2 60.7 108.6 26.7 372 -0.8 378 -1.5 371 -0.5 379 -0.6 14 54
376 A 379 ASN N H H < 3 TS+ 0 0 -60.6 -20.5 178.6 75.3 88.0 44.0 372 -2.4 0 0.0 0 0.0 0 0.0 11 43
377 A 380 PHE F T h < 3 TS+ 0 0 -56.7 -41.1 -178.6 38.5 102.8 25.9 373 -1.1 0 0.0 0 0.0 0 0.0 8 41
378 A 381 PHE F T T 4 X TS+ 0 0 -86.7 -10.6 -177.0 100.7 89.0 56.5 375 -1.5 381 -1.4 0 0.0 0 0.0 9 45
379 A 382 GLN Q T T < 3 TS+ 0 0 -43.2 -51.4 -177.7 34.9 88.4 32.7 375 -0.6 0 0.0 0 0.0 0 0.0 7 38
380 A 383 ALA A T T 3 TS+ 0 0 -87.8 -3.9 -178.4 98.3 98.6 60.2 0 0.0 0 0.0 0 0.0 0 0.0 6 26
381 A 384 LEU L S t < TS- 0 0 -89.8 141.1 179.4 -121.6 72.1 130.3 378 -1.4 0 0.0 0 0.0 0 0.0 7 28
382 A 385 ASP D h > T - 0 0 -73.7 169.4 -178.6 -91.3 35.9 102.3 0 0.0 386 -2.3 0 0.0 0 0.0 6 25
383 A 386 PHE F H H > TS+ 0 0 -44.3 -56.8 -178.8 45.2 123.8 28.1 0 0.0 387 -2.1 0 0.0 0 0.0 7 30
384 A 387 LYS K H H > TS+ 0 0 -61.8 -40.8 179.4 50.7 112.3 28.7 0 0.0 388 -2.0 0 0.0 0 0.0 7 27
385 A 388 ASP D H H > TS+ 0 0 -67.3 -35.0 178.4 50.6 109.9 29.6 0 0.0 389 -1.3 0 0.0 0 0.0 8 31
386 A 389 CYS C H H X TS+ 0 0 -66.0 -44.2 -179.4 48.2 111.5 22.0 382 -2.3 390 -1.6 0 0.0 0 0.0 11 41
387 A 390 ALA A H H X TS+ 0 0 -64.3 -37.1 -179.3 59.2 104.8 30.5 383 -2.1 391 -2.6 0 0.0 0 0.0 10 51
388 A 391 ASP D H H X TS+ 0 0 -60.2 -39.3 179.3 51.5 104.2 27.4 384 -2.0 392 -2.4 0 0.0 0 0.0 8 38
389 A 392 ILE I H H X TS+ 0 0 -63.0 -46.8 180.0 47.4 110.7 21.0 385 -1.3 393 -2.7 0 0.0 0 0.0 10 48
390 A 393 VAL V H H X TS+ 0 0 -63.0 -41.0 178.3 50.6 111.5 26.6 386 -1.6 394 -2.9 0 0.0 0 0.0 12 64
391 A 394 PHE F H H X TS+ 0 0 -62.8 -42.8 179.3 48.2 111.7 23.9 387 -2.6 395 -2.0 0 0.0 0 0.0 11 52
392 A 395 ASN N H H X TS+ 0 0 -63.5 -44.0 -180.0 46.5 114.2 22.2 388 -2.4 396 -1.3 0 0.0 0 0.0 9 41
393 A 396 ASP D H H X TS+ 0 0 -64.9 -45.6 179.6 49.3 111.6 23.3 389 -2.7 397 -2.8 0 0.0 0 0.0 11 53
394 A 397 LEU L H H X TS+ 0 0 -61.7 -37.5 179.3 60.2 105.3 29.0 390 -2.9 398 -2.9 0 0.0 0 0.0 12 63
395 A 398 SER S H H < >TS+ 0 0 -57.6 -40.2 179.5 37.9 112.3 28.2 391 -2.0 400 -1.4 0 0.0 0 0.0 12 44
396 A 399 LEU L H H < 5TS+ 0 0 -78.2 -43.5 -179.4 50.8 116.4 26.4 392 -1.3 0 0.0 0 0.0 0 0.0 9 43
397 A 400 ILE I H H < 5TS+ 0 0 -62.1 -41.1 -179.0 28.0 124.7 27.9 393 -2.8 0 0.0 0 0.0 0 0.0 10 51
398 A 401 HIS H T h < 5TS- 0 0 -102.7 3.1 179.8 -129.7 101.8 68.9 394 -2.9 0 0.0 0 0.0 0 0.0 8 52
399 A 402 GLN Q T T 5T + 0 0 45.4 58.3 179.0 135.4 60.6 22.0 0 0.0 0 0.0 0 0.0 0 0.0 7 33
400 A 403 LEU L t > T - 0 0 -57.1 135.5 -180.0 -131.7 34.0 109.4 0 0.0 405 -1.6 0 0.0 404 -0.7 7 22
402 A 405 LYS K H H > 3 TS+ 0 0 -54.9 -44.8 -179.5 57.9 106.3 24.9 0 0.0 406 -2.2 0 0.0 0 0.0 10 29
403 A 406 LYS K H H 4 3 TS+ 0 0 -57.2 -33.0 179.3 54.6 102.6 35.0 0 0.0 0 0.0 0 0.0 0 0.0 6 26
404 A 407 ASP D H H > X TS+ 0 0 -66.9 -46.7 179.8 47.0 108.5 19.8 401 -0.7 408 -2.4 0 0.0 407 -1.3 8 31
405 A 408 ILE I H H X 3 TS+ 0 0 -62.3 -36.0 -180.0 57.7 107.6 29.5 401 -1.6 409 -2.6 0 0.0 0 0.0 12 41
406 A 409 GLN Q H H < 3 TS+ 0 0 -70.2 -11.6 178.4 44.3 110.8 52.1 402 -2.2 0 0.0 0 0.0 0 0.0 9 39
407 A 410 SER S H H 4 < TS+ 0 0 -97.4 -39.4 179.7 47.1 114.3 38.2 404 -1.3 0 0.0 0 0.0 0 0.0 7 29
408 A 411 PHE F H H < TS+ 0 0 -69.6 -34.1 -176.8 20.7 124.8 33.5 404 -2.4 329 -2.6 0 0.0 330 -0.8 11 35
409 A 412 CYS C E E T - 322 0 -104.5 97.2 -177.5 -168.2 8.7 150.6 414 -0.6 419 -1.9 0 0.0 0 0.0 12 54
417 A 420 TRP W G e > TS+ 0 0 -60.1 -27.3 178.9 66.6 81.5 38.7 321 -2.3 420 -1.7 415 -0.8 425 -0.6 12 52
418 A 421 SER S G G 3 TS+ 0 0 -65.2 -19.8 -179.6 49.2 103.3 42.6 0 0.0 0 0.0 0 0.0 0 0.0 12 44
419 A 422 LEU L G G < TS+ 0 0 -102.1 9.0 178.6 124.7 77.0 72.3 416 -1.9 0 0.0 0 0.0 0 0.0 7 38
420 A 423 ASP D g > < T - 0 0 -71.3 122.8 -176.6 -139.2 60.7 125.9 417 -1.7 424 -2.4 0 0.0 0 0.0 9 40
421 A 424 LYS K T T 4 TS+ 0 0 -58.9 -20.6 179.7 34.0 96.1 50.3 0 0.0 0 0.0 0 0.0 0 0.0 5 31
422 A 425 TYR Y T T 4 TS+ 0 0 -103.6 -40.4 179.9 44.3 120.0 38.1 0 0.0 0 0.0 0 0.0 0 0.0 8 48
423 A 426 ALA A T T 4 TS- 0 0 -71.7 -40.0 179.3 -164.3 79.0 27.4 0 0.0 0 0.0 0 0.0 0 0.0 14 57
424 A 427 MET M t < T + 0 0 62.6 18.3 -179.4 34.4 67.7 48.2 420 -2.4 0 0.0 0 0.0 0 0.0 12 46
425 A 428 GLY G S S S- 0 0 176.2 165.2 -178.8 -118.3 78.3 159.7 417 -0.6 0 0.0 0 0.0 0 0.0 13 48
426 A 429 GLY G S S S- 0 0 -84.5 -86.6 -179.5 -11.8 79.5 22.0 0 0.0 0 0.0 0 0.0 0 0.0 11 56
427 A 430 ILE I E E FM S- 319 0 -124.1 135.4 178.6 -105.8 72.0 167.1 319 -2.2 319 -2.8 0 0.0 0 0.0 10 66
428 A 431 THR T E E FM + 318 0 -57.3 124.3 180.0 175.4 44.7 112.5 0 0.0 0 0.0 0 0.0 0 0.0 13 61
429 A 432 THR T e - 0 0 -140.8 101.4 -178.8 -142.0 21.2 147.6 317 -2.7 0 0.0 0 0.0 0 0.0 11 65
430 A 433 PHE F - 0 0 -65.3 134.8 176.9 -148.9 10.1 110.6 0 0.0 213 -2.2 0 0.0 0 0.0 13 60
431 A 434 THR T t > T - 0 0 -92.4 169.0 -179.8 -50.5 52.7 120.2 0 0.0 434 -2.3 0 0.0 0 0.0 11 50
432 A 435 PRO P T T 3 TS+ 0 0 -45.9 136.5 179.9 9.8 127.2 94.5 0 0.0 0 0.0 0 0.0 0 0.0 13 40
433 A 436 TYR Y T h > 3 TS+ 0 0 77.9 -11.0 -178.8 107.5 95.7 77.9 178 -2.8 437 -2.3 0 0.0 0 0.0 11 39
434 A 437 GLN Q H H > <>TS+ 0 0 -67.5 -31.6 178.9 55.4 74.2 32.4 431 -2.3 438 -2.3 0 0.0 439 -0.7 12 50
435 A 438 PHE F H H > 5TS+ 0 0 -64.4 -49.0 -178.5 34.4 117.0 16.4 0 0.0 439 -1.2 0 0.0 0 0.0 10 55
436 A 439 GLN Q H H 4 5TS+ 0 0 -76.9 -28.3 -178.2 39.7 126.7 36.2 0 0.0 0 0.0 0 0.0 0 0.0 8 44
437 A 440 HIS H H H < 5TS+ 0 0 -90.9 -32.8 -176.0 24.9 127.6 33.9 433 -2.3 0 0.0 0 0.0 0 0.0 7 39
438 A 441 PHE F H H X 5TS+ 0 0 -110.5 -16.3 -178.5 88.2 92.8 50.2 434 -2.3 442 -2.0 0 0.0 0 0.0 12 45
439 A 442 SER S H H X TS+ 0 0 -64.9 -43.8 179.7 52.8 113.3 24.8 0 0.0 444 -2.1 0 0.0 0 0.0 7 41
441 A 444 PRO P H H 4 TS+ 0 0 -60.3 -31.6 -179.8 48.9 112.0 31.6 0 0.0 0 0.0 0 0.0 0 0.0 9 38
442 A 445 LEU L H H < TS+ 0 0 -75.1 -40.2 -179.2 40.7 115.1 28.3 438 -2.0 0 0.0 0 0.0 0 0.0 12 56
443 A 446 THR T H H < TS+ 0 0 -81.5 -20.7 -178.0 110.6 93.0 44.4 439 -1.9 0 0.0 0 0.0 0 0.0 10 59
444 A 447 ALA A h < T - 0 0 -58.4 142.1 176.9 -139.6 61.3 100.6 440 -2.1 0 0.0 0 0.0 0 0.0 9 46
445 A 448 SER S - 0 0 -93.4 165.7 178.1 -146.6 7.4 122.7 0 0.0 0 0.0 0 0.0 0 0.0 8 52
446 A 449 GLN Q B B C > T - 449 0 -137.9 100.3 -178.6 -56.0 58.9 148.9 449 -3.0 449 -1.7 0 0.0 0 0.0 7 41
447 A 450 GLY G T T 3 TS- 0 0 69.2 -123.3 -179.8 -13.9 123.2 121.5 0 0.0 0 0.0 0 0.0 0 0.0 6 39
448 A 451 ARG R T e 3 TS+ 0 0 -96.0 12.0 179.7 97.7 118.1 75.3 0 0.0 287 -2.1 0 0.0 450 -0.6 11 49
449 A 452 ILE I E E AlC< T - 287 446 -106.8 119.4 179.8 -177.8 52.0 154.8 446 -1.7 446 -3.0 0 0.0 0 0.0 11 64
450 A 453 TYR Y E E Al - 288 0 -111.5 161.9 -179.7 -143.4 12.0 136.6 287 -3.0 289 -3.2 448 -0.6 0 0.0 14 66
451 A 454 PHE F E E Al + 289 0 -132.2 142.7 178.1 162.7 21.1 168.1 0 0.0 0 0.0 0 0.0 0 0.0 13 69
452 A 455 ALA A e + 0 0 -143.8 171.5 -179.1 101.0 21.9 153.0 289 -2.3 0 0.0 0 0.0 0 0.0 19 71
453 A 456 GLY G S g > > TS- 0 0 128.8 162.3 -179.5 -62.9 80.9 121.1 0 0.0 456 -2.4 0 0.0 457 -0.8 16 71
454 A 457 GLU E G G 4 > TS+ 0 0 -45.4 -47.8 -179.4 58.3 127.5 30.7 0 0.0 457 -1.4 0 0.0 0 0.0 16 71
455 A 458 TYR Y G G 4 3 TS+ 0 0 -61.8 -16.4 178.4 45.3 109.7 46.5 0 0.0 0 0.0 0 0.0 0 0.0 10 71
456 A 459 THR T G G 4 < TS+ 0 0 -100.2 -9.5 -178.8 102.3 95.5 57.8 453 -2.4 0 0.0 0 0.0 0 0.0 12 65
457 A 460 ALA A S g < < TS- 0 0 -73.5 158.2 -179.8 -121.7 80.4 106.9 454 -1.4 0 0.0 453 -0.8 0 0.0 13 67
458 A 461 GLN Q S S S+ 0 0 -71.5 -23.8 177.6 35.6 101.6 41.2 0 0.0 0 0.0 0 0.0 0 0.0 7 64
459 A 462 ALA A S S S- 0 0 -130.4 140.0 -179.1 -138.0 82.2 171.8 0 0.0 0 0.0 0 0.0 0 0.0 9 65
460 A 463 HIS H S S S+ 0 0 -101.3 146.6 179.0 28.4 76.8 138.0 0 0.0 0 0.0 0 0.0 0 0.0 13 65
461 A 464 GLY G S S S+ 0 0 85.0 19.7 179.6 105.8 93.2 46.6 0 0.0 0 0.0 0 0.0 0 0.0 7 60
462 A 465 TRP W h > T - 0 0 -139.7 130.1 179.6 -150.4 59.8 169.4 0 0.0 466 -2.1 0 0.0 0 0.0 8 62
463 A 466 ILE I H H > TS+ 0 0 -57.9 -42.0 -179.1 59.6 99.7 26.9 0 0.0 467 -3.3 0 0.0 0 0.0 10 71
464 A 467 ASP D H H > TS+ 0 0 -53.8 -51.7 -179.0 40.0 110.1 21.4 0 0.0 468 -1.9 0 0.0 0 0.0 10 69
465 A 468 SER S H H > TS+ 0 0 -68.2 -34.9 179.5 53.4 115.0 31.8 0 0.0 469 -1.6 0 0.0 0 0.0 13 63
466 A 469 THR T H H X TS+ 0 0 -66.3 -45.1 178.5 50.7 107.3 22.9 462 -2.1 470 -1.5 0 0.0 0 0.0 17 66
467 A 470 ILE I H H X TS+ 0 0 -57.8 -45.7 -179.1 54.6 107.5 21.4 463 -3.3 471 -2.3 0 0.0 0 0.0 14 75
468 A 471 LYS K H H X TS+ 0 0 -57.8 -37.5 179.3 56.4 102.5 30.0 464 -1.9 472 -2.6 0 0.0 0 0.0 12 62
469 A 472 SER S H H X TS+ 0 0 -62.4 -35.6 179.1 47.3 109.4 28.6 465 -1.6 473 -1.8 0 0.0 0 0.0 15 68
470 A 473 GLY G H H X TS+ 0 0 -71.5 -40.5 179.9 48.6 111.4 26.1 466 -1.5 474 -2.1 0 0.0 0 0.0 17 76
471 A 474 LEU L H H X TS+ 0 0 -65.5 -35.5 -179.8 55.3 109.8 28.8 467 -2.3 475 -2.5 0 0.0 0 0.0 14 68
472 A 475 ARG R H H X TS+ 0 0 -63.1 -46.3 179.8 44.4 109.0 23.8 468 -2.6 476 -2.1 0 0.0 0 0.0 11 64
473 A 476 ALA A H H X TS+ 0 0 -67.0 -38.2 179.9 52.2 113.5 27.8 469 -1.8 477 -2.0 0 0.0 0 0.0 13 68
474 A 477 ALA A H H X TS+ 0 0 -64.9 -41.5 179.4 49.4 109.1 26.0 470 -2.1 478 -2.7 0 0.0 0 0.0 13 71
475 A 478 ARG R H H X TS+ 0 0 -65.0 -41.5 179.4 50.1 110.6 25.4 471 -2.5 479 -2.6 0 0.0 0 0.0 9 62
476 A 479 ASP D H H X TS+ 0 0 -65.0 -36.0 178.8 46.1 113.3 29.0 472 -2.1 480 -2.0 0 0.0 0 0.0 8 49
477 A 480 VAL V H H X TS+ 0 0 -71.3 -41.1 179.5 51.7 111.5 25.6 473 -2.0 481 -2.0 0 0.0 0 0.0 10 60
478 A 481 ASN N H H X TS+ 0 0 -61.4 -41.7 179.4 46.1 112.6 25.2 474 -2.7 482 -0.7 0 0.0 0 0.0 10 51
479 A 482 LEU L H H X > TS+ 0 0 -68.6 -38.1 179.9 53.5 110.2 28.8 475 -2.6 483 -1.3 0 0.0 482 -0.7 8 38
480 A 483 ALA A H H < 3 TS+ 0 0 -65.7 -33.4 -179.5 60.1 101.5 32.5 476 -2.0 0 0.0 0 0.0 0 0.0 7 38
481 A 484 SER S H H < 3 TS+ 0 0 -66.9 -24.6 179.5 48.7 105.2 40.5 477 -2.0 0 0.0 0 0.0 0 0.0 9 41
482 A 485 GLU E H H < < T 0 0 -82.8 -30.8 -179.4 999.9 999.9 38.3 479 -0.7 0 0.0 478 -0.7 0 0.0 8 26
483 A 486 ASN N h < T 0 0 -70.8 999.9 999.9 999.9 999.9 9.2 479 -1.3 0 0.0 0 0.0 0 0.0 4 18
1f8rA.pdb
1F8R OXIDOREDUCTASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TTGGGG TTHHHHHHHHHH S SS EEEEE BHHHHHHHHHHHHTT EEEEE SSSSSBTT EEEETTTTEEEESS EETT HHHHHHHH Kabs/Sand
chirality -++++++---++++++++++------+-------+-+-++++++++++++-+-------+-+-+-+++----+++-+----++++---+++++++++++ chirality
bends SS SSS SSSSSSSSSSSS S SS SSSSSSSSSSSSSSS SSSSS SS SSS SS SS SSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTT TTTT TTTTTT TTTTTTTTTTTT turns
5-turns >5555< >5555< >5 5-turns
3-turns >3>X><<<>33< >33< >33< >33< > 3-turns
bridge-2 bbbb cc bridge-2
bridge-1 aaaaa a aaaaa a DDDD DDDD EE bridge-1
sheets AAAAA AAAAA BBBB BBBB CC sheets
4-turns >444< >>>>XXXX<<<< >>>>XXXXXX<<<< >444< >>>>XXX<< 4-turns
summary tTgGGGGgtThHHHHHHHHHHhS SS eEEEEEe hHHHHHHHHHHHHhTtEEEEEeSSSSSBTTteEEEETTTTEEEEeS EEeThHHHHHHHH summary
sequence RNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIR sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HTT EEEE S TTSEEEETTEEEEHHHHHH GGGG TTTTT HHHHHHHHTHHHHHHHHHS HHHHHHHTTSSBHHHHHHHTS HHHHHHH Kabs/Sand
chirality +-+-------+--++---+--+-+--++++++++++-+-+--+++++--++++++++++++++++++--++++++++++--++++++++-+--+++++++ chirality
bends SS S SSS SS SSSSSS SSSS SSSSS SSSSSSSS SSSSSSSSSS SSSSSSSSSSS SSSSSSSSS SSSSSSS bends
turns TTTT TTTT TTTT TTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTT TTTTTTTT turns
5-turns 555< >5555< 5-turns
3-turns 33< >33< >33< >>><<< >33X33< >>><<< >33< >>3<< 3-turns
bridge-2 hh bridge-2
bridge-1 FFFF GGGG GGGG B bridge-1
sheets CCCC DDDD DDDD sheets
4-turns << >>>><<<< >444< >>>>XX<<>>XXX<<<<>>>>X<<<< >>>>X<<<< >>>>XXXX 4-turns
summary HhTteEEEE S tTTeEEEETTEEEEHHHHHHhGGGGg tTTTTTthHHHHHHHHhHHHHHHHHHhhHHHHHHHhTtShHHHHHHHht hHHHHHHH summary
sequence KFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMI sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHTT GGGTTSBHHHHHHHHHHHTT EEEETT TTHHHHHHHHHGGGGEESS EEEEEEE SS EEEEEE SSS EEEESEEEE S HHHHTTSE Kabs/Sand
chirality +++-+++++++--+++++++++++++-++----+--+++++++++++++++--++--++-+---++----+---+-+-----+-+---++--++++++-- chirality
bends SSSSS SSSSSS SSSSSSSSSSSSS SS SSSSSSSSSSSS SS SS SS SSS S S SSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTT TTTTTTTT turns
5-turns >5555< 5-turns
3-turns >>3X<3<>33< >33X>3<< >>3XX3<< >>><<< 3-turns
bridge-2 FFFF jjj KKKK lll bridge-2
bridge-1 B EE cc II*IIII IIIIII KKKK bbbb j bridge-1
sheets CCCC AA EEEEEEE EEEEEE EEEE AAAA E sheets
4-turns <<<< >>>>XXXXX>>>XXX<<<< >>44<< 4-turns
summary HHHhTgGGGgTthHHHHHHHHHHHhTt eEEEEeTtThHHHHHHHHHhTTeEESS EEEEEEEeSSeEEEEEE SSS eEEEESEEEEeShHHHHhTtE summary
sequence GDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIK sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand EES HHHHHHHHH EE EEEEEEEESS GGGGGT S EEEESSTT EEE SS TT EEEEEEEEHHHHHTTTTS HHHHHHHHHHHHHHHTT Kabs/Sand
chirality -+----+++++++++-----+-------+-+++++-++-+---+-+-+++-----+---+-+------+---++++++++--+++++++++++++++-+- chirality
bends SS SSSSSSSSS SS SSSSS S SSSS SS SS SSSSSSSSSS SSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTT TTTTTTTT TTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >>>X<<< >33< >33< >>3>>>XXX<<<< >>>4X<<4< >>>>XXXXXXXXX<<<< 4-turns
summary EES hHHHHHHHHHheEEeEEEEEEEEeSgGGGGGgt SeEEEEetTTeEEEe SS tTTt EEEEEEEEHHHHHhTTTthHHHHHHHHHHHHHHHhTt summary
sequence FNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQL sequence
310 320 330 340 350 360 370 380 390 400
author author
Kabs/Sand HHHHHHHEEEEEEEEGGG TTT SSEE TTHHHHHHHHHH BTTEEE SGGGSSSSS HHHHHHHHHHHHHHHHHHHH Kabs/Sand
chirality -+++++++--++----+++-++-+---+---++++++++++++----+--++-+++-+-++-+++++++++++++++++++ chirality
bends SSSSSSS SSS SSS SSS SSSSSSSSSSSS SS SSSSSSSSS SSSSSSSSSSSSSSSSSSS bends
turns TTTTTTTTT TTTTTTTTT TTTTTTTTTTTTTT TTTT TTTTT TTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33X33< >>3<< >33< >33< >>3<< >33< 3-turns
bridge-2 C bridge-2
bridge-1 OOO*OOOO MM C lll bridge-1
sheets DDDDDDDD FF AAA sheets
4-turns >>4>X<4<< >444< >>>44<<< >444< >>>>XXXXXXXXXXXXXX<<<< 4-turns
summary hHHHHHHHEEEEEEEEeGGgTTTtSSEEe tThHHHHHHHHHHh BTeEEEegGGGgSSSShHHHHHHHHHHHHHHHHHHHHh summary
sequence PKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASEN sequence
410 420 430 440 450 460 470 480