Secondary structure calculation program - copyright by David Keith Smith, 1989
1f5aA.pdb
1F5A TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 455
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 20 TYR Y 0 0 999.9 -49.5 179.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 8 35
2 A 21 GLY G - 0 0 -80.6 -160.6 178.3 -93.6 999.9 83.9 0 0.0 0 0.0 0 0.0 0 0.0 11 39
3 A 22 ILE I S S S+ 0 0 -93.6 -0.7 178.6 45.0 111.5 66.0 0 0.0 0 0.0 0 0.0 0 0.0 8 33
4 A 23 THR T S S S- 0 0 -134.1 164.7 178.3 -91.4 100.3 153.1 0 0.0 0 0.0 0 0.0 0 0.0 5 28
5 A 24 SER S - 0 0 -72.9 152.0 -179.9 -94.7 57.4 116.4 0 0.0 0 0.0 0 0.0 0 0.0 7 24
6 A 25 PRO P - 0 0 -65.5 162.9 179.5 -128.8 21.9 103.1 0 0.0 0 0.0 0 0.0 0 0.0 10 32
7 A 26 ILE I S S S+ 0 0 -80.0 -28.7 -178.1 1.8 88.2 38.3 239 -1.3 0 0.0 0 0.0 0 0.0 6 31
8 A 27 SER S - 0 0 -162.3 139.2 -180.0 -162.5 45.4 161.9 239 -1.5 0 0.0 0 0.0 0 0.0 7 28
9 A 28 LEU L + 0 0 -100.8 -4.5 -179.3 132.8 49.5 61.6 0 0.0 0 0.0 0 0.0 0 0.0 9 25
10 A 29 ALA A - 0 0 -50.0 141.4 178.7 -140.2 47.6 94.7 0 0.0 0 0.0 0 0.0 0 0.0 7 27
11 A 30 ALA A - 0 0 -98.3 168.1 179.9 -84.8 30.8 123.6 0 0.0 0 0.0 0 0.0 0 0.0 7 30
12 A 31 PRO P - 0 0 -70.8 161.6 177.4 -133.4 34.5 104.7 0 0.0 0 0.0 0 0.0 0 0.0 11 29
13 A 32 LYS K h > > T - 0 0 -105.2 167.0 179.8 -99.2 35.6 130.0 0 0.0 17 -1.6 0 0.0 16 -0.8 6 22
14 A 33 GLU E H H > 3 TS+ 0 0 -58.7 -28.0 177.1 65.2 126.3 33.3 0 0.0 18 -2.0 0 0.0 0 0.0 6 19
15 A 34 THR T H H > 3 TS+ 0 0 -57.1 -46.0 -179.4 45.6 102.8 20.2 0 0.0 19 -1.7 0 0.0 0 0.0 7 23
16 A 35 ASP D H H > < TS+ 0 0 -69.5 -31.0 180.0 60.3 105.2 34.1 13 -0.8 20 -2.6 0 0.0 0 0.0 11 37
17 A 36 CYS C H H X TS+ 0 0 -60.8 -47.2 180.0 44.6 108.5 16.5 13 -1.6 21 -1.9 0 0.0 0 0.0 11 32
18 A 37 LEU L H H X TS+ 0 0 -63.9 -37.8 178.5 51.1 112.5 31.1 14 -2.0 22 -1.8 0 0.0 0 0.0 8 27
19 A 38 LEU L H H X TS+ 0 0 -67.4 -35.6 -179.8 52.1 109.2 28.4 15 -1.7 23 -2.0 0 0.0 0 0.0 10 44
20 A 39 THR T H H X TS+ 0 0 -68.0 -35.0 -179.7 50.7 108.4 28.7 16 -2.6 24 -2.1 0 0.0 0 0.0 12 46
21 A 40 GLN Q H H X TS+ 0 0 -70.8 -34.4 179.5 51.3 108.6 31.2 17 -1.9 25 -1.8 0 0.0 0 0.0 8 37
22 A 41 LYS K H H X TS+ 0 0 -68.0 -40.7 178.0 53.3 107.6 26.0 18 -1.8 26 -2.1 0 0.0 0 0.0 9 38
23 A 42 LEU L H H X TS+ 0 0 -56.9 -52.1 179.2 51.0 107.6 16.0 19 -2.0 27 -1.2 0 0.0 0 0.0 10 52
24 A 43 VAL V H H X TS+ 0 0 -51.6 -43.1 -178.3 49.9 111.7 25.5 20 -2.1 28 -1.4 0 0.0 0 0.0 9 45
25 A 44 GLU E H H < TS+ 0 0 -71.2 -32.0 178.6 51.3 105.5 37.1 21 -1.8 0 0.0 0 0.0 0 0.0 8 30
26 A 45 THR T H H < TS+ 0 0 -79.1 -11.6 -179.6 57.1 109.6 48.0 22 -2.1 0 0.0 0 0.0 0 0.0 10 36
27 A 46 LEU L H H < >>TS+ 0 0 -83.9 -40.0 -178.7 71.1 87.9 29.9 23 -1.2 30 -1.8 0 0.0 32 -1.1 11 43
28 A 47 LYS K G h < >5TS+ 0 0 -43.6 -55.4 -179.9 58.5 91.4 26.9 24 -1.4 31 -3.3 0 0.0 0 0.0 9 30
29 A 48 PRO P G G 35TS+ 0 0 -48.5 -29.3 179.9 60.3 99.9 39.4 0 0.0 0 0.0 0 0.0 0 0.0 7 25
30 A 49 PHE F G G <5TS- 0 0 -81.3 3.0 179.5 -119.1 114.0 67.2 27 -1.8 0 0.0 0 0.0 0 0.0 6 35
31 A 50 GLY G T g <5T + 0 0 67.2 19.4 -179.7 143.5 67.6 45.7 28 -3.3 0 0.0 0 0.0 0 0.0 8 33
32 A 51 VAL V t T - 0 0 -71.7 140.0 -178.6 -127.8 26.0 120.2 0 0.0 39 -2.4 0 0.0 0 0.0 6 24
36 A 55 GLU E H H > TS+ 0 0 -56.7 -38.7 179.6 56.8 108.6 30.9 0 0.0 40 -2.5 0 0.0 0 0.0 6 20
37 A 56 GLU E H H > TS+ 0 0 -58.9 -44.6 180.0 45.7 109.7 21.5 0 0.0 41 -2.3 0 0.0 0 0.0 6 16
38 A 57 GLU E H H > TS+ 0 0 -64.7 -42.0 179.6 53.0 110.1 25.6 0 0.0 42 -2.8 0 0.0 0 0.0 8 30
39 A 58 LEU L H H X TS+ 0 0 -60.4 -38.4 180.0 47.6 111.1 26.4 35 -2.4 43 -2.2 0 0.0 0 0.0 9 34
40 A 59 GLN Q H H X TS+ 0 0 -68.4 -40.0 179.6 50.8 111.5 27.0 36 -2.5 44 -1.9 0 0.0 0 0.0 8 22
41 A 60 ARG R H H X TS+ 0 0 -65.8 -39.9 178.9 48.4 110.3 27.7 37 -2.3 45 -1.5 0 0.0 0 0.0 8 28
42 A 61 ARG R H H X TS+ 0 0 -65.3 -43.5 -179.9 54.3 109.4 22.3 38 -2.8 46 -2.7 0 0.0 0 0.0 9 45
43 A 62 ILE I H H X TS+ 0 0 -56.3 -41.3 -179.5 47.0 109.2 29.1 39 -2.2 47 -1.8 0 0.0 0 0.0 8 35
44 A 63 LEU L H H X TS+ 0 0 -73.1 -28.6 178.8 52.5 110.9 37.8 40 -1.9 48 -1.8 0 0.0 0 0.0 8 26
45 A 64 ILE I H H X TS+ 0 0 -72.4 -45.0 179.5 49.5 108.5 20.8 41 -1.5 49 -2.4 0 0.0 0 0.0 10 41
46 A 65 LEU L H H X TS+ 0 0 -59.4 -41.5 179.6 54.3 108.5 25.0 42 -2.7 50 -3.0 0 0.0 0 0.0 8 46
47 A 66 GLY G H H X TS+ 0 0 -57.9 -48.0 178.7 48.7 108.1 21.7 43 -1.8 51 -2.1 0 0.0 0 0.0 8 32
48 A 67 LYS K H H X TS+ 0 0 -56.8 -46.8 -179.9 49.3 112.4 21.9 44 -1.8 52 -1.9 0 0.0 0 0.0 8 38
49 A 68 LEU L H H X TS+ 0 0 -57.5 -48.0 -180.0 52.2 108.5 23.9 45 -2.4 53 -2.1 0 0.0 0 0.0 9 58
50 A 69 ASN N H H X TS+ 0 0 -58.0 -38.9 179.0 49.6 109.8 31.0 46 -3.0 54 -2.4 0 0.0 0 0.0 11 45
51 A 70 ASN N H H X TS+ 0 0 -70.0 -33.5 179.3 53.7 108.1 30.6 47 -2.1 55 -2.8 0 0.0 0 0.0 8 34
52 A 71 LEU L H H X TS+ 0 0 -66.9 -34.5 179.3 49.3 109.3 30.4 48 -1.9 56 -2.5 0 0.0 0 0.0 9 44
53 A 72 VAL V H H X TS+ 0 0 -69.1 -48.2 179.8 46.2 112.3 21.2 49 -2.1 57 -2.9 0 0.0 0 0.0 13 57
54 A 73 LYS K H H X TS+ 0 0 -60.9 -45.1 178.5 50.3 113.2 21.8 50 -2.4 58 -2.8 0 0.0 0 0.0 11 46
55 A 74 GLU E H H X TS+ 0 0 -53.4 -62.8 179.7 46.0 113.2 10.3 51 -2.8 59 -2.9 0 0.0 0 0.0 8 42
56 A 75 TRP W H H X TS+ 0 0 -46.5 -55.6 179.7 46.5 113.9 26.2 52 -2.5 60 -3.0 0 0.0 0 0.0 11 50
57 A 76 ILE I H H X TS+ 0 0 -57.9 -43.4 178.2 52.9 111.5 23.1 53 -2.9 61 -3.3 0 0.0 0 0.0 13 57
58 A 77 ARG R H H X TS+ 0 0 -54.3 -52.6 -179.9 48.0 110.8 16.5 54 -2.8 62 -2.2 0 0.0 0 0.0 11 45
59 A 78 GLU E H H X TS+ 0 0 -55.4 -51.1 179.2 47.3 112.0 22.2 55 -2.9 63 -2.4 0 0.0 0 0.0 8 38
60 A 79 ILE I H H X TS+ 0 0 -56.9 -46.4 -180.0 57.2 108.7 18.6 56 -3.0 64 -1.4 0 0.0 0 0.0 9 44
61 A 80 SER S H H < >TS+ 0 0 -49.8 -46.6 179.7 45.8 108.4 26.7 57 -3.3 66 -1.8 0 0.0 0 0.0 13 39
62 A 81 GLU E H H < >5TS+ 0 0 -64.6 -48.9 179.8 55.0 107.7 18.9 58 -2.2 65 -3.2 0 0.0 0 0.0 9 30
63 A 82 SER S H H < 35TS+ 0 0 -58.1 -20.4 179.1 52.3 107.2 44.1 59 -2.4 0 0.0 0 0.0 0 0.0 7 23
64 A 83 LYS K T h < 35TS- 0 0 -95.4 5.1 179.0 -129.5 112.2 70.0 60 -1.4 0 0.0 0 0.0 0 0.0 7 25
65 A 84 ASN N T T <5T + 0 0 53.7 34.3 179.2 170.4 43.0 40.5 62 -3.2 0 0.0 0 0.0 0 0.0 6 21
66 A 85 LEU L t > T - 0 0 -64.3 162.3 -179.8 -118.9 30.0 99.6 0 0.0 71 -3.9 0 0.0 70 -0.8 6 21
68 A 87 GLN Q H H > 3 TS+ 0 0 -76.9 -18.3 178.5 66.2 112.5 46.5 0 0.0 72 -1.4 0 0.0 0 0.0 7 20
69 A 88 SER S H H 4 3 TS+ 0 0 -73.9 -12.4 -179.9 27.4 119.4 50.3 0 0.0 0 0.0 0 0.0 0 0.0 6 17
70 A 89 VAL V H H > X TS+ 0 0 -111.6 -52.9 179.8 60.2 113.6 41.3 67 -0.8 74 -2.6 0 0.0 73 -0.7 10 30
71 A 90 ILE I H H < 3 TS+ 0 0 -46.9 -38.7 -179.9 44.0 112.5 32.4 67 -3.9 0 0.0 0 0.0 0 0.0 11 33
72 A 91 GLU E T h < 3 TS+ 0 0 -79.0 -28.0 -179.6 39.8 120.6 39.2 68 -1.4 0 0.0 0 0.0 0 0.0 7 28
73 A 92 ASN N T T 4 < TS+ 0 0 -100.0 -6.3 178.1 113.8 82.8 60.0 70 -0.7 0 0.0 0 0.0 0 0.0 8 33
74 A 93 VAL V t < T - 0 0 -62.6 136.7 -178.5 -156.8 56.1 117.6 70 -2.6 0 0.0 0 0.0 0 0.0 14 45
75 A 94 GLY G - 0 0 -89.6 -123.2 -178.3 -178.9 19.8 57.4 0 0.0 0 0.0 0 0.0 0 0.0 12 47
76 A 95 GLY G + 0 0 122.0 125.9 -178.7 177.2 10.7 88.0 159 -0.5 0 0.0 0 0.0 0 0.0 15 58
77 A 96 LYS K E E AA - 100 0 -158.4 149.6 177.4 -130.3 27.5 173.3 100 -1.9 100 -3.1 0 0.0 0 0.0 12 51
78 A 97 ILE I E E AA - 99 0 -101.1 137.0 179.1 -159.7 23.4 148.3 0 0.0 0 0.0 0 0.0 0 0.0 11 59
79 A 98 PHE F E E AA - 98 0 -118.8 128.0 178.0 -147.5 6.0 169.8 98 -3.0 98 -3.7 0 0.0 0 0.0 9 59
80 A 99 THR T E E AA + 97 0 -91.4 146.8 178.4 169.4 26.0 134.4 0 0.0 0 0.0 0 0.0 0 0.0 11 57
81 A 100 PHE F h > > T + 0 0 -141.7 -173.2 179.3 38.2 32.9 142.6 96 -1.8 85 -0.7 0 0.0 84 -0.5 14 51
82 A 101 GLY G H H > 3 TS- 0 0 68.6 -152.5 -177.4 -14.3 113.7 106.3 0 0.0 86 -1.7 0 0.0 0 0.0 12 49
83 A 102 SER S H H > 3>TS+ 0 0 -55.1 -47.4 -179.7 52.3 134.5 32.1 0 0.0 88 -2.1 0 0.0 87 -1.0 12 56
84 A 103 TYR Y H H 4 <5TS+ 0 0 -60.7 -33.7 -179.2 48.8 112.6 28.5 81 -0.5 0 0.0 0 0.0 0 0.0 12 54
85 A 104 ARG R H H < 5TS+ 0 0 -73.0 -34.5 -179.7 53.8 107.5 33.3 81 -0.7 0 0.0 0 0.0 0 0.0 10 48
86 A 105 LEU L H H < 5TS- 0 0 -75.6 -11.9 -179.8 -117.2 115.4 52.6 82 -1.7 0 0.0 0 0.0 0 0.0 11 55
87 A 106 GLY G T h < 5TS+ 0 0 83.6 18.5 179.5 97.2 93.3 46.1 83 -1.0 0 0.0 0 0.0 0 0.0 7 52
88 A 107 VAL V t T - 0 0 -78.9 109.5 179.4 -118.5 29.1 132.3 0 0.0 93 -3.1 0 0.0 0 0.0 8 50
91 A 110 LYS K T T 3 TS+ 0 0 -51.3 118.6 -178.5 30.0 103.8 106.3 89 -0.7 0 0.0 0 0.0 0 0.0 7 38
92 A 111 GLY G T T 3 TS+ 0 0 115.0 -20.9 -179.9 107.7 99.9 86.4 0 0.0 0 0.0 0 0.0 0 0.0 4 26
93 A 112 ALA A S t < TS- 0 0 -87.3 160.7 -179.9 -107.8 70.4 117.1 90 -3.1 0 0.0 0 0.0 0 0.0 7 37
94 A 113 ASP D - 0 0 -75.6 -175.0 178.2 -108.9 27.5 91.0 0 0.0 96 -0.5 0 0.0 0 0.0 8 43
95 A 114 ILE I E E A b - 0 147 -119.8 116.9 179.5 -145.8 29.9 171.2 146 -2.0 148 -2.0 0 0.0 0 0.0 11 52
96 A 115 ASP D E E A b + 0 148 -87.8 135.5 -179.1 171.8 25.5 135.1 94 -0.5 81 -1.8 0 0.0 0 0.0 11 57
97 A 116 ALA A E E AAb - 80 149 -148.3 147.4 179.7 -142.9 26.8 178.4 148 -1.9 150 -2.8 0 0.0 0 0.0 12 61
98 A 117 LEU L E E AAb - 79 150 -110.7 127.4 177.7 -146.3 13.1 157.1 79 -3.7 79 -3.0 0 0.0 100 -0.8 15 63
99 A 118 CYS C E E AAb - 78 151 -93.3 113.2 -179.7 -161.5 17.6 147.4 150 -3.6 152 -1.9 0 0.0 101 -0.6 13 71
100 A 119 VAL V E E AAb + 77 152 -102.5 118.0 -179.3 172.7 15.3 150.5 77 -3.1 77 -1.9 98 -0.8 0 0.0 13 70
101 A 120 ALA A E E A b - 0 153 -122.7 156.4 179.8 -104.2 29.9 150.0 152 -2.2 154 -2.1 99 -0.6 0 0.0 15 62
102 A 121 PRO P t > T - 0 0 -71.1 172.4 -178.7 -84.6 46.7 95.3 0 0.0 105 -1.5 0 0.0 0 0.0 15 54
103 A 122 ARG R T T 3 TS+ 0 0 -44.2 -56.6 -177.6 62.3 118.9 30.2 156 -3.0 0 0.0 0 0.0 0 0.0 11 43
104 A 123 HIS H T T 3 TS+ 0 0 -62.0 9.4 178.7 85.7 87.7 70.9 0 0.0 106 -0.6 0 0.0 0 0.0 7 41
105 A 124 VAL V t < T - 0 0 -117.6 117.8 -179.4 -155.8 66.9 163.0 102 -1.5 0 0.0 0 0.0 0 0.0 12 49
106 A 125 ASP D h > T - 0 0 -86.4 163.9 179.1 -117.9 28.0 114.0 104 -0.6 110 -1.2 0 0.0 0 0.0 8 43
107 A 126 ARG R H H > TS+ 0 0 -68.3 -30.3 179.9 63.5 116.7 34.9 0 0.0 111 -1.9 0 0.0 0 0.0 9 49
108 A 127 SER S H H 4 TS+ 0 0 -61.6 -34.2 179.2 53.5 99.4 29.3 0 0.0 0 0.0 0 0.0 0 0.0 6 34
109 A 128 ASP D H H 4 >>TS+ 0 0 -65.8 -40.5 179.4 56.1 104.0 25.0 0 0.0 114 -1.9 0 0.0 112 -0.8 9 46
110 A 129 PHE F H H < 3>TS+ 0 0 -55.1 -55.5 -179.6 40.4 112.2 17.8 106 -1.2 115 -1.3 0 0.0 0 0.0 11 58
111 A 130 PHE F T h < 35TS+ 0 0 -76.1 -1.1 177.8 33.6 128.4 61.6 107 -1.9 0 0.0 0 0.0 0 0.0 11 43
112 A 131 THR T T h > <5TS+ 0 0 -113.9 -86.3 -178.8 17.0 127.3 51.3 109 -0.8 116 -2.4 0 0.0 0 0.0 8 33
113 A 132 SER S H H > 5TS+ 0 0 -59.8 -46.2 179.5 43.9 130.4 26.4 0 0.0 117 -1.3 0 0.0 0 0.0 9 38
114 A 133 PHE F H H > TS+ 0 0 -64.5 -33.8 179.9 65.3 105.7 28.8 114 -2.3 121 -1.5 0 0.0 0 0.0 9 47
119 A 138 LYS K H H < 3 TS+ 0 0 -54.0 -41.9 -178.0 46.6 102.9 26.8 115 -2.0 0 0.0 0 0.0 0 0.0 9 32
120 A 139 LEU L T h < 3 TS+ 0 0 -96.8 36.8 179.2 111.3 85.6 95.5 116 -1.2 122 -0.5 0 0.0 0 0.0 7 26
121 A 140 GLN Q t X T - 0 0 -113.4 125.4 -179.3 -134.7 67.2 161.2 118 -1.5 124 -2.1 0 0.0 0 0.0 7 31
122 A 141 GLU E T T 3 TS+ 0 0 -41.0 -47.2 -177.7 48.1 105.3 33.5 120 -0.5 0 0.0 0 0.0 0 0.0 5 22
123 A 142 GLU E T e 3 TS+ 0 0 -74.4 -15.8 -178.4 97.1 91.2 50.9 0 0.0 143 -2.9 0 0.0 125 -0.5 8 30
124 A 143 VAL V E E AC < T + 142 0 -84.8 121.5 178.9 157.2 44.3 131.3 121 -2.1 0 0.0 0 0.0 0 0.0 13 33
125 A 144 LYS K E E AC + 141 0 -140.9 144.0 179.3 27.7 56.7 173.8 141 -2.2 141 -2.5 123 -0.5 0 0.0 10 27
126 A 145 ASP D E E A* S- 0 0 74.9 38.7 179.1 -176.0 73.1 29.0 0 0.0 0 0.0 0 0.0 0 0.0 7 29
127 A 146 LEU L E E A* + 0 0 -70.2 120.4 179.7 165.9 9.8 123.7 0 0.0 0 0.0 0 0.0 0 0.0 11 37
128 A 147 ARG R E E AC - 139 0 -144.2 129.8 179.7 -149.6 24.0 169.5 139 -2.6 139 -2.8 0 0.0 0 0.0 7 33
129 A 148 ALA A E E AC + 138 0 -97.9 145.5 177.4 179.1 14.1 137.5 0 0.0 0 0.0 0 0.0 0 0.0 8 36
130 A 149 VAL V E E AC > T + 137 0 -138.5 65.0 -177.6 153.1 21.6 123.1 137 -2.5 137 -1.3 0 0.0 133 -1.1 9 27
131 A 150 GLU E T T 3 T + 0 0 -80.2 4.9 -179.2 64.0 65.0 66.1 0 0.0 0 0.0 0 0.0 0 0.0 9 35
132 A 151 GLU E T T 3 TS+ 0 0 -110.5 11.7 -179.7 105.0 81.7 74.1 0 0.0 0 0.0 0 0.0 0 0.0 6 24
133 A 152 ALA A S t < TS- 0 0 -87.9 169.7 179.1 -95.1 90.8 110.5 130 -1.1 0 0.0 0 0.0 0 0.0 7 23
134 A 153 PHE F S S S+ 0 0 -45.4 -52.6 177.8 26.3 126.5 21.1 0 0.0 0 0.0 0 0.0 0 0.0 6 25
135 A 154 VAL V S S S- 0 0 -114.8 105.4 179.9 -127.7 98.8 159.3 0 0.0 0 0.0 0 0.0 0 0.0 10 34
136 A 155 PRO P e + 0 0 -52.5 137.7 -179.2 177.6 39.4 105.4 0 0.0 151 -0.5 0 0.0 0 0.0 12 43
137 A 156 VAL V E E ACD - 130 150 -148.5 148.4 176.3 -149.2 33.1 177.2 130 -1.3 130 -2.5 0 0.0 139 -0.5 12 50
138 A 157 ILE I E E ACD - 129 149 -115.0 119.0 -179.8 -163.8 25.6 169.8 149 -2.0 149 -2.4 0 0.0 0 0.0 14 51
139 A 158 LYS K E E ACD + 128 148 -104.2 150.3 178.9 150.4 18.6 142.0 128 -2.8 128 -2.6 137 -0.5 0 0.0 13 44
140 A 159 LEU L E E A*D - 0 147 -172.4 157.3 179.1 -116.8 46.3 165.7 147 -2.1 147 -3.1 0 0.0 142 -0.7 12 43
141 A 160 CYS C E E ACD - 125 146 -105.1 107.2 -178.7 -165.0 32.1 156.9 125 -2.5 125 -2.2 0 0.0 143 -0.8 13 37
142 A 161 PHE F E E ACD> TS- 124 145 -100.3 100.8 179.8 -30.4 71.7 145.4 145 -2.8 145 -1.2 140 -0.7 0 0.0 11 43
143 A 162 ASP D T e 3 TS- 0 0 60.5 42.4 179.2 -44.7 128.0 25.9 123 -2.9 0 0.0 141 -0.8 0 0.0 8 33
144 A 163 GLY G T T 3 TS+ 0 0 86.3 -7.0 179.6 113.5 117.1 69.3 0 0.0 0 0.0 0 0.0 0 0.0 6 33
145 A 164 ILE I E E A D< T - 0 142 -101.4 133.9 179.9 -129.6 66.0 147.4 142 -1.2 142 -2.8 0 0.0 147 -0.5 9 45
146 A 165 GLU E E E A D - 0 141 -84.2 125.3 -179.3 -176.7 32.9 134.9 0 0.0 95 -2.0 0 0.0 0 0.0 11 42
147 A 166 ILE I E E AbD - 95 140 -131.9 140.1 178.8 -162.3 21.0 168.1 140 -3.1 140 -2.1 145 -0.5 0 0.0 12 55
148 A 167 ASP D E E AbD - 96 139 -113.7 129.8 -179.3 -161.7 14.5 163.2 95 -2.0 97 -1.9 0 0.0 150 -0.5 12 60
149 A 168 ILE I E E AbD - 97 138 -122.7 119.5 178.8 -171.5 5.7 161.3 138 -2.4 138 -2.0 0 0.0 0 0.0 11 68
150 A 169 LEU L E E AbD - 98 137 -100.0 158.2 -179.4 -138.8 15.8 133.1 97 -2.8 99 -3.6 148 -0.5 0 0.0 12 63
151 A 170 PHE F E E Ab + 99 0 -121.6 146.4 178.7 179.5 18.7 156.5 136 -0.5 0 0.0 0 0.0 0 0.0 14 68
152 A 171 ALA A E E Ab - 100 0 -147.6 124.9 -179.1 -156.1 14.0 162.6 99 -1.9 101 -2.2 0 0.0 154 -0.8 14 64
153 A 172 ARG R E E Ab - 101 0 -105.0 103.0 -179.4 -161.3 18.8 150.5 0 0.0 0 0.0 0 0.0 0 0.0 12 58
154 A 173 LEU L e - 0 0 -84.3 157.5 179.3 -112.9 28.4 116.7 101 -2.1 156 -1.8 152 -0.8 0 0.0 11 53
155 A 174 ALA A S S S+ 0 0 -86.3 64.4 179.3 111.4 79.1 117.9 0 0.0 0 0.0 0 0.0 0 0.0 8 36
156 A 175 LEU L - 0 0 -135.3 150.4 178.5 -139.4 68.1 164.7 154 -1.8 103 -3.0 0 0.0 0 0.0 7 38
157 A 176 GLN Q S S S+ 0 0 -74.6 -36.7 179.8 15.5 95.5 28.2 0 0.0 0 0.0 0 0.0 0 0.0 9 37
158 A 177 THR T S S S- 0 0 -137.0 152.7 178.9 -127.4 72.4 164.1 0 0.0 0 0.0 0 0.0 0 0.0 12 45
159 A 178 ILE I - 0 0 -100.1 99.4 179.9 -144.0 32.8 147.7 0 0.0 76 -0.5 0 0.0 0 0.0 13 44
160 A 179 PRO P t > T - 0 0 -65.1 140.2 -179.8 -122.3 16.3 111.7 0 0.0 163 -2.4 0 0.0 0 0.0 8 34
161 A 180 GLU E T T 3 TS+ 0 0 -49.6 -38.4 -178.7 49.8 112.3 32.5 0 0.0 0 0.0 0 0.0 0 0.0 6 27
162 A 181 ASP D T T 3 TS+ 0 0 -86.2 6.8 -179.7 148.6 78.0 69.4 0 0.0 0 0.0 0 0.0 0 0.0 4 22
163 A 182 LEU L t < T - 0 0 -44.3 131.6 178.6 -154.8 35.0 96.5 160 -2.4 165 -0.6 0 0.0 0 0.0 6 36
164 A 183 ASP D t > T - 0 0 -115.7 105.4 -177.8 -159.6 3.5 161.4 0 0.0 167 -1.5 0 0.0 0 0.0 5 41
165 A 184 LEU L T T 3 TS+ 0 0 -66.8 -0.2 179.7 83.5 78.4 63.6 163 -0.6 0 0.0 0 0.0 0 0.0 9 53
166 A 185 ARG R T T 3 T + 0 0 -73.5 -25.0 179.8 111.0 61.1 39.5 0 0.0 0 0.0 0 0.0 0 0.0 8 43
167 A 186 ASP D g X T - 0 0 -53.1 107.7 -179.1 -152.2 62.2 108.5 164 -1.5 170 -2.1 0 0.0 0 0.0 6 36
168 A 187 ASP D G G > > TS+ 0 0 -59.8 -18.0 -179.9 72.5 89.0 46.6 0 0.0 171 -1.0 0 0.0 172 -0.5 8 37
169 A 188 SER S G G 4 3 TS+ 0 0 -71.1 -16.6 179.9 70.7 83.8 43.7 0 0.0 0 0.0 0 0.0 0 0.0 5 31
170 A 189 LEU L G G 4 < TS+ 0 0 -69.8 -26.5 -179.2 53.2 94.1 39.1 167 -2.1 0 0.0 0 0.0 0 0.0 8 43
171 A 190 LEU L T g 4 X TS+ 0 0 -82.2 -21.1 -178.0 120.1 78.5 45.4 168 -1.0 174 -1.6 0 0.0 0 0.0 8 45
172 A 191 LYS K T T < 3 TS- 0 0 -52.0 127.7 179.0 -5.4 89.0 101.3 168 -0.5 0 0.0 0 0.0 0 0.0 7 32
173 A 192 ASN N T T 3 TS+ 0 0 73.4 -12.8 -179.8 138.6 98.2 76.8 0 0.0 0 0.0 0 0.0 0 0.0 4 25
174 A 193 LEU L t < T - 0 0 -62.6 157.2 178.2 -98.6 62.2 99.8 171 -1.6 0 0.0 0 0.0 0 0.0 9 37
175 A 194 ASP D h > > T - 0 0 -71.4 147.3 -179.8 -118.0 32.5 116.0 0 0.0 179 -2.5 0 0.0 178 -0.5 6 32
176 A 195 ILE I H H > 3 TS+ 0 0 -58.8 -33.1 179.4 58.6 116.2 33.1 0 0.0 180 -3.0 0 0.0 0 0.0 6 34
177 A 196 ARG R H H > 3 TS+ 0 0 -62.8 -37.8 178.6 44.2 109.6 25.8 0 0.0 181 -1.5 0 0.0 0 0.0 10 40
178 A 197 CYS C H H > < TS+ 0 0 -69.9 -44.5 179.8 51.1 113.5 22.4 175 -0.5 182 -0.5 0 0.0 0 0.0 11 53
179 A 198 ILE I H H X > TS+ 0 0 -59.5 -46.3 179.5 48.7 109.7 26.1 175 -2.5 183 -1.1 0 0.0 182 -1.1 11 49
180 A 199 ARG R H H X 3 TS+ 0 0 -63.4 -38.3 179.8 58.5 105.7 27.5 176 -3.0 184 -0.6 0 0.0 0 0.0 10 52
181 A 200 SER S H H < 3 TS+ 0 0 -66.3 -13.4 -179.3 51.3 105.6 50.0 177 -1.5 0 0.0 0 0.0 0 0.0 13 54
182 A 201 LEU L H H X < TS+ 0 0 -95.2 -24.2 -178.0 82.1 87.5 41.6 179 -1.1 186 -2.2 178 -0.5 0 0.0 11 61
183 A 202 ASN N H H X TS+ 0 0 -48.1 -49.0 180.0 56.4 85.4 32.5 179 -1.1 187 -3.0 0 0.0 0 0.0 9 60
184 A 203 GLY G H H X TS+ 0 0 -51.5 -55.8 179.4 42.6 111.2 19.5 180 -0.6 188 -2.6 0 0.0 0 0.0 10 61
185 A 204 CYS C H H > TS+ 0 0 -58.4 -46.9 -178.6 49.7 115.0 23.0 0 0.0 189 -3.5 0 0.0 0 0.0 13 57
186 A 205 ARG R H H X TS+ 0 0 -61.3 -44.3 179.6 47.6 112.0 23.4 182 -2.2 190 -2.5 0 0.0 0 0.0 11 54
187 A 206 VAL V H H X TS+ 0 0 -60.2 -51.7 -179.8 45.1 115.9 15.4 183 -3.0 191 -2.7 0 0.0 0 0.0 11 56
188 A 207 THR T H H X TS+ 0 0 -58.2 -47.5 -179.1 47.3 114.7 22.3 184 -2.6 192 -2.2 0 0.0 0 0.0 13 59
189 A 208 ASP D H H X TS+ 0 0 -65.5 -34.2 179.1 52.3 110.8 29.7 185 -3.5 193 -1.6 0 0.0 0 0.0 10 47
190 A 209 GLU E H H X > TS+ 0 0 -62.3 -56.7 -179.1 51.3 108.1 8.9 186 -2.5 193 -0.9 0 0.0 194 -0.8 11 53
191 A 210 ILE I H H < > TS+ 0 0 -45.9 -50.6 -179.2 51.9 108.1 27.1 187 -2.7 194 -1.6 0 0.0 0 0.0 11 62
192 A 211 LEU L H H < > TS+ 0 0 -59.6 -34.7 178.9 44.1 113.1 32.6 188 -2.2 195 -0.6 0 0.0 0 0.0 9 52
193 A 212 HIS H H H < < TS+ 0 0 -88.9 1.9 -178.4 63.5 107.4 63.9 189 -1.6 0 0.0 190 -0.9 0 0.0 7 41
194 A 213 LEU L T h < < TS+ 0 0 -106.8 7.5 -179.2 77.5 88.1 70.7 191 -1.6 0 0.0 190 -0.8 0 0.0 12 47
195 A 214 VAL V S t < TS- 0 0 -119.9 141.6 -179.4 -138.1 71.9 157.8 192 -0.6 0 0.0 0 0.0 0 0.0 14 47
196 A 215 PRO P S S S+ 0 0 -67.2 -31.1 178.9 23.9 93.6 36.5 0 0.0 0 0.0 0 0.0 0 0.0 10 44
197 A 216 ASN N h > T - 0 0 -142.1 102.8 -179.0 -166.7 62.0 148.0 0 0.0 201 -2.5 0 0.0 0 0.0 9 40
198 A 217 ILE I H H > TS+ 0 0 -50.2 -52.6 -178.9 51.9 89.9 25.4 0 0.0 202 -3.5 0 0.0 0 0.0 8 40
199 A 218 ASP D H H > TS+ 0 0 -54.7 -50.1 -179.8 43.7 112.0 25.0 0 0.0 203 -2.2 0 0.0 0 0.0 6 41
200 A 219 ASN N H H > TS+ 0 0 -64.6 -37.7 178.2 51.0 115.3 26.9 0 0.0 204 -1.9 0 0.0 0 0.0 10 51
201 A 220 PHE F H H X TS+ 0 0 -61.2 -49.4 -179.4 52.3 108.7 18.7 197 -2.5 205 -2.9 0 0.0 0 0.0 13 58
202 A 221 ARG R H H X TS+ 0 0 -53.3 -55.1 -179.7 46.2 109.5 21.2 198 -3.5 206 -2.4 0 0.0 0 0.0 11 59
203 A 222 LEU L H H X TS+ 0 0 -58.9 -40.9 -179.8 50.1 113.5 26.6 199 -2.2 207 -1.9 0 0.0 0 0.0 10 61
204 A 223 THR T H H X TS+ 0 0 -63.6 -48.3 179.2 51.1 108.8 19.7 200 -1.9 208 -3.0 0 0.0 0 0.0 13 70
205 A 224 LEU L H H X TS+ 0 0 -54.5 -45.4 178.6 55.5 107.1 24.2 201 -2.9 209 -3.2 0 0.0 0 0.0 12 63
206 A 225 ARG R H H X TS+ 0 0 -51.3 -51.7 -179.6 43.5 111.6 20.3 202 -2.4 210 -1.8 0 0.0 0 0.0 10 64
207 A 226 ALA A H H X TS+ 0 0 -60.6 -54.5 -179.4 48.4 114.5 17.3 203 -1.9 211 -2.8 0 0.0 0 0.0 10 71
208 A 227 ILE I H H X TS+ 0 0 -56.9 -43.1 -179.6 51.1 110.3 26.2 204 -3.0 212 -2.8 0 0.0 0 0.0 11 76
209 A 228 LYS K H H X TS+ 0 0 -63.0 -40.3 179.5 46.1 112.4 25.6 205 -3.2 213 -2.0 0 0.0 0 0.0 11 62
210 A 229 LEU L H H X TS+ 0 0 -64.5 -48.8 179.9 51.9 112.7 17.6 206 -1.8 214 -3.2 0 0.0 0 0.0 10 58
211 A 230 TRP W H H X TS+ 0 0 -52.8 -50.6 179.7 47.6 109.5 24.8 207 -2.8 215 -1.4 0 0.0 0 0.0 10 64
212 A 231 ALA A H H < >TS+ 0 0 -60.2 -41.6 -179.8 49.1 114.0 24.8 208 -2.8 217 -2.4 0 0.0 0 0.0 10 61
213 A 232 LYS K H H < >5TS+ 0 0 -63.4 -52.3 -179.3 47.5 110.8 15.1 209 -2.0 216 -2.0 0 0.0 0 0.0 9 51
214 A 233 ARG R H H < 35TS+ 0 0 -62.5 -19.7 -179.4 53.4 112.6 42.7 210 -3.2 0 0.0 0 0.0 0 0.0 10 46
215 A 234 HIS H T h < 35TS- 0 0 -102.6 16.7 176.8 -116.6 112.0 76.7 211 -1.4 0 0.0 0 0.0 0 0.0 11 51
216 A 235 ASN N T T <5TS+ 0 0 57.4 38.3 178.3 105.6 87.1 32.7 213 -2.0 0 0.0 0 0.0 0 0.0 10 53
217 A 236 ILE I t T - 0 0 178.0 114.9 179.0 -165.5 43.1 127.0 225 -1.4 224 -2.0 217 -0.6 0 0.0 10 47
220 A 239 ASN N T T >5TS+ 0 0 -72.0 -43.9 -179.1 56.0 94.8 21.0 0 0.0 223 -1.6 0 0.0 0 0.0 10 42
221 A 240 ILE I T T 35TS+ 0 0 -54.0 -41.7 -178.0 47.8 107.7 32.7 0 0.0 0 0.0 0 0.0 0 0.0 8 44
222 A 241 LEU L T T 35TS- 0 0 -89.2 10.4 177.6 -90.5 125.5 75.4 0 0.0 0 0.0 0 0.0 0 0.0 12 51
223 A 242 GLY G T T <5TS+ 0 0 99.9 -1.9 178.4 92.1 98.1 62.4 220 -1.6 0 0.0 0 0.0 0 0.0 13 51
224 A 243 PHE F S t T - 0 0 -103.2 -177.8 -179.5 -82.9 44.8 117.0 0 0.0 230 -2.6 0 0.0 0 0.0 9 51
227 A 246 GLY G H H > TS+ 0 0 -53.9 -50.2 -179.6 48.6 127.2 25.8 0 0.0 231 -2.8 0 0.0 0 0.0 9 59
228 A 247 VAL V H H 4 TS+ 0 0 -59.3 -43.3 179.4 50.1 112.4 26.2 0 0.0 0 0.0 0 0.0 0 0.0 9 64
229 A 248 SER S H H 4 TS+ 0 0 -62.9 -45.5 178.8 46.6 111.7 22.3 0 0.0 0 0.0 0 0.0 0 0.0 10 60
230 A 249 TRP W H H < T 0 0 -63.7 -39.1 179.9 999.9 999.9 21.9 226 -2.6 233 -2.4 0 0.0 0 0.0 11 71
231!A 250 ALA A h < T 0 0 -59.9 999.9 999.9 999.9 999.9 22.8 227 -2.8 234 -2.6 0 0.0 0 0.0 8 74
232!A 252 LEU L h > T 0 0 999.9 -43.5 179.6 999.9 999.9 999.9 0 0.0 236 -1.9 0 0.0 0 0.0 10 70
233 A 253 VAL V H H > T + 0 0 -63.3 -40.5 -179.6 52.8 999.9 24.8 230 -2.4 237 -2.1 0 0.0 0 0.0 12 72
234 A 254 ALA A H H > TS+ 0 0 -61.5 -47.0 -179.7 49.6 107.3 20.9 231 -2.6 238 -2.7 0 0.0 0 0.0 12 69
235 A 255 ARG R H H > TS+ 0 0 -58.7 -38.2 179.6 52.4 110.8 27.0 0 0.0 239 -1.6 0 0.0 0 0.0 12 64
236 A 256 THR T H H X TS+ 0 0 -63.7 -38.8 -179.6 49.3 109.3 29.0 232 -1.9 240 -1.1 0 0.0 0 0.0 12 65
237 A 257 CYS C H H < TS+ 0 0 -69.0 -41.1 179.5 55.4 105.7 25.8 233 -2.1 0 0.0 0 0.0 0 0.0 14 60
238 A 258 GLN Q H H < TS+ 0 0 -58.6 -37.0 -179.4 50.0 109.1 28.1 234 -2.7 0 0.0 0 0.0 0 0.0 13 53
239 A 259 LEU L H H < TS+ 0 0 -73.7 -27.6 -180.0 31.5 120.8 40.8 235 -1.6 8 -1.5 0 0.0 7 -1.3 11 47
240 A 260 TYR Y S h < > TS+ 0 0 -132.4 67.1 -178.8 170.6 74.1 124.0 236 -1.1 243 -1.4 0 0.0 0 0.0 13 48
241 A 261 PRO P T T 3 TS+ 0 0 -51.8 -25.5 -179.7 39.3 75.8 54.9 0 0.0 0 0.0 0 0.0 0 0.0 12 44
242 A 262 ASN N T T 3 TS+ 0 0 -110.4 -1.1 179.9 106.5 92.4 66.3 0 0.0 0 0.0 0 0.0 0 0.0 10 42
243 A 263 ALA A t < T - 0 0 -77.2 157.5 177.6 -133.4 62.0 112.2 240 -1.4 0 0.0 0 0.0 0 0.0 14 48
244 A 264 ILE I h > > T - 0 0 -107.7 162.0 -177.7 -86.4 37.1 135.8 0 0.0 248 -2.3 0 0.0 247 -1.0 12 50
245 A 265 ALA A H H > 3 TS+ 0 0 -31.0 -51.7 179.8 64.0 121.0 38.8 0 0.0 249 -3.5 0 0.0 0 0.0 11 64
246 A 266 SER S H H > 3 TS+ 0 0 -42.8 -61.7 -178.7 27.6 115.5 22.5 0 0.0 250 -1.3 0 0.0 0 0.0 13 62
247 A 267 THR T H H > < TS+ 0 0 -76.9 -26.8 178.9 63.0 116.9 36.3 244 -1.0 251 -3.4 0 0.0 0 0.0 11 64
248 A 268 LEU L H H X TS+ 0 0 -62.5 -45.3 179.1 49.3 102.2 21.4 244 -2.3 252 -3.2 0 0.0 0 0.0 13 70
249 A 269 VAL V H H X TS+ 0 0 -59.5 -42.9 179.1 45.2 115.5 22.5 245 -3.5 253 -1.4 0 0.0 0 0.0 12 71
250 A 270 HIS H H H X TS+ 0 0 -66.3 -44.5 -179.9 48.5 113.3 21.3 246 -1.3 254 -2.0 0 0.0 0 0.0 12 65
251 A 271 LYS K H H X TS+ 0 0 -63.7 -34.2 178.7 64.8 102.7 28.7 247 -3.4 255 -3.2 0 0.0 0 0.0 9 57
252 A 272 PHE F H H X TS+ 0 0 -51.1 -48.5 -178.2 40.1 107.7 22.1 248 -3.2 256 -2.3 0 0.0 0 0.0 11 60
253 A 273 PHE F H H X TS+ 0 0 -71.2 -37.8 179.5 53.2 113.2 32.0 249 -1.4 257 -2.3 0 0.0 0 0.0 13 50
254 A 274 LEU L H H X TS+ 0 0 -61.4 -51.1 -178.2 44.7 113.6 15.4 250 -2.0 258 -0.7 0 0.0 0 0.0 11 40
255 A 275 VAL V H H < TS+ 0 0 -63.6 -45.3 -179.0 31.5 122.9 27.3 251 -3.2 0 0.0 0 0.0 0 0.0 9 46
256 A 276 PHE F H H < > TS+ 0 0 -89.1 -28.0 178.2 64.1 107.6 33.6 252 -2.3 259 -1.7 0 0.0 0 0.0 9 49
257 A 277 SER S H H < 3 TS+ 0 0 -61.6 -19.9 -178.9 37.6 116.9 37.2 253 -2.3 0 0.0 0 0.0 0 0.0 12 38
258 A 278 LYS K T h < 3 TS+ 0 0 -113.2 11.9 -178.8 134.3 86.3 75.8 254 -0.7 0 0.0 0 0.0 0 0.0 7 30
259 A 279 TRP W t < T - 0 0 -68.8 134.8 -179.1 -129.9 56.1 114.8 256 -1.7 261 -1.4 0 0.0 0 0.0 7 33
260 A 280 GLU E t > T - 0 0 -86.6 85.8 179.2 -126.9 42.6 130.1 0 0.0 263 -2.1 0 0.0 0 0.0 5 23
261 A 281 TRP W T T 3 TS+ 0 0 -75.7 154.6 0.1 31.1 85.0 115.9 259 -1.4 0 0.0 0 0.0 0 0.0 7 34
262 A 282 PRO P T T 3 TS+ 0 0 -90.0 40.3 176.6 116.1 87.6 142.3 0 0.0 0 0.0 0 0.0 0 0.0 7 35
263 A 283 ASN N S t < TS- 0 0 -62.7 124.9 -179.2 -113.3 74.2 120.8 260 -2.1 0 0.0 0 0.0 0 0.0 7 35
264 A 284 PRO P - 0 0 -65.0 145.5 176.3 -129.9 13.4 104.1 0 0.0 266 -0.6 0 0.0 0 0.0 8 45
265 A 285 VAL V B B b - 294 0 -94.9 119.1 -178.7 -179.8 34.9 151.5 293 -2.4 295 -2.2 0 0.0 0 0.0 9 53
266 A 286 LEU L - 0 0 -124.6 140.6 179.6 -163.1 29.2 163.8 264 -0.6 0 0.0 0 0.0 0 0.0 11 55
267 A 287 LEU L S S S- 0 0 -92.4 -21.8 179.5 -1.3 79.7 45.0 0 0.0 0 0.0 0 0.0 0 0.0 13 53
268 A 288 LYS K S S S- 0 0 -157.3 169.2 179.0 -77.5 88.2 163.8 0 0.0 0 0.0 0 0.0 0 0.0 8 47
269 A 289 GLN Q - 0 0 -76.1 131.2 -179.9 -121.5 51.4 125.6 0 0.0 0 0.0 0 0.0 0 0.0 6 32
270 A 290 PRO P - 0 0 -73.0 147.7 178.7 -147.0 22.7 115.8 0 0.0 0 0.0 0 0.0 0 0.0 7 37
271 A 291 GLU E - 0 0 -117.8 141.6 179.6 -115.0 17.1 159.5 0 0.0 0 0.0 0 0.0 0 0.0 5 30
272 A 292 GLU E + 0 0 -74.1 132.6 179.3 174.2 35.6 122.6 0 0.0 0 0.0 0 0.0 0 0.0 4 26
273 A 293 CYS C - 0 0 -144.3 109.5 -179.5 -141.7 27.9 154.3 0 0.0 0 0.0 0 0.0 0 0.0 5 27
274 A 294 ASN N + 0 0 -28.7 -80.9 178.9 120.8 62.2 31.5 0 0.0 276 -5.0 0 0.0 0 0.0 5 20
275 A 295 LEU L S S S- 0 0 30.2 -12.7 177.9 -120.1 79.8 77.0 0 0.0 0 0.0 0 0.0 0 0.0 5 26
276 A 296 ASN N + 0 0 62.1 14.9 179.8 145.5 65.4 46.8 274 -5.0 0 0.0 0 0.0 0 0.0 4 26
277 A 297 LEU L - 0 0 -85.7 150.4 -180.0 -93.1 60.4 125.7 0 0.0 0 0.0 0 0.0 0 0.0 6 36
278 A 298 PRO P - 0 0 -64.7 124.8 -179.8 -174.5 47.0 116.3 0 0.0 0 0.0 0 0.0 0 0.0 7 35
279 A 299 VAL V - 0 0 -127.5 129.6 178.7 -124.4 26.5 169.7 0 0.0 0 0.0 0 0.0 0 0.0 8 40
280 A 300 TRP W + 0 0 -69.7 125.7 -178.8 141.1 51.4 124.9 301 -2.2 0 0.0 0 0.0 0 0.0 10 45
281 A 301 ASP D t > > T - 0 0 -172.3 91.4 -179.6 -162.8 37.7 118.2 0 0.0 285 -1.9 0 0.0 284 -1.9 7 41
282 A 302 PRO P T T 4 3 TS+ 0 0 -51.2 -22.5 -179.7 70.6 89.2 47.5 0 0.0 0 0.0 0 0.0 0 0.0 9 28
283 A 303 ARG R T T 4 3 TS+ 0 0 -65.5 -37.5 -178.5 16.3 118.2 27.5 0 0.0 0 0.0 0 0.0 0 0.0 5 21
284 A 304 VAL V T T 4 < TS+ 0 0 -113.1 -10.3 179.9 59.3 123.2 59.3 281 -1.9 0 0.0 0 0.0 0 0.0 5 19
285 A 305 ASN N g < > T - 0 0 -126.2 100.1 -179.7 -168.4 58.7 153.3 281 -1.9 288 -1.7 0 0.0 0 0.0 9 20
286 A 306 PRO P G G > TS+ 0 0 -55.2 -30.0 -179.9 64.0 87.6 39.4 0 0.0 289 -1.0 0 0.0 0 0.0 8 16
287 A 307 SER S G G > TS+ 0 0 -68.3 -27.0 179.9 59.7 93.8 37.2 0 0.0 290 -1.1 0 0.0 0 0.0 7 20
288 A 308 ASP D G G X TS+ 0 0 -75.2 -12.6 179.9 74.1 89.5 49.5 285 -1.7 291 -1.1 0 0.0 0 0.0 9 31
289 A 309 ARG R G G < TS+ 0 0 -73.2 -15.6 179.9 62.6 86.8 50.3 286 -1.0 0 0.0 0 0.0 0 0.0 7 27
290 A 310 TYR Y G G < TS+ 0 0 -87.9 -5.3 -179.5 116.7 73.7 61.1 287 -1.1 0 0.0 0 0.0 0 0.0 6 26
291 A 311 HIS H g < T 0 0 -69.2 127.7 -176.7 999.9 999.9 120.0 288 -1.1 0 0.0 0 0.0 0 0.0 9 36
292!A 312 LEU L 0 0 -81.2 999.9 999.9 999.9 999.9 35.6 0 0.0 0 0.0 0 0.0 0 0.0 10 38
293!A 314 PRO P 0 0 999.9 125.1 178.1 999.9 999.9 999.9 0 0.0 265 -2.4 0 0.0 0 0.0 13 51
294 A 315 ILE I B B b - 265 0 -129.6 102.4 -174.9 -149.7 999.9 160.8 0 0.0 304 -2.4 0 0.0 0 0.0 11 58
295 A 316 ILE I B B C - 303 0 -86.2 131.1 178.5 -125.3 10.3 128.0 265 -2.2 0 0.0 0 0.0 0 0.0 13 57
296 A 317 THR T - 0 0 -71.1 137.4 -179.4 -137.3 19.2 119.9 302 -2.6 0 0.0 0 0.0 0 0.0 11 56
297 A 318 PRO P S S S+ 0 0 -71.0 -18.4 -179.7 85.2 74.8 50.8 0 0.0 0 0.0 0 0.0 0 0.0 12 57
298 A 319 ALA A S S S- 0 0 -88.7 149.5 178.1 -71.9 91.5 127.0 0 0.0 0 0.0 0 0.0 0 0.0 10 53
299 A 320 TYR Y S S S+ 0 0 -77.6 135.4 0.0 44.3 122.4 129.6 0 0.0 0 0.0 0 0.0 0 0.0 9 49
300 A 321 PRO P S S S- 0 0 -81.5 119.7 179.8 -151.6 92.7 71.6 0 0.0 0 0.0 0 0.0 0 0.0 7 49
301 A 322 GLN Q - 0 0 -59.6 135.1 -179.0 -177.0 19.8 108.8 0 0.0 280 -2.2 0 0.0 0 0.0 12 53
302 A 323 GLN Q - 0 0 -134.5 155.7 179.1 -106.0 34.3 158.7 0 0.0 296 -2.6 0 0.0 304 -0.9 9 51
303 A 324 ASN N B B C > T - 295 0 -84.6 111.4 -178.0 -163.3 27.3 139.6 0 0.0 306 -1.0 0 0.0 0 0.0 10 53
304 A 325 SER S T T 3 TS+ 0 0 -74.6 0.9 -178.3 43.3 84.6 65.7 294 -2.4 0 0.0 302 -0.9 0 0.0 10 51
305 A 326 THR T T T > T + 0 0 -140.1 41.3 -179.6 129.1 62.2 94.8 0 0.0 308 -1.5 0 0.0 0 0.0 12 48
306 A 327 TYR Y T T < T + 0 0 -73.7 -7.0 178.5 71.3 68.8 53.1 303 -1.0 0 0.0 0 0.0 0 0.0 9 47
307 A 328 ASN N T T 3 TS+ 0 0 -84.5 -2.3 179.4 115.2 71.5 64.6 0 0.0 0 0.0 0 0.0 0 0.0 9 45
308 A 329 VAL V t < T - 0 0 -70.2 138.5 -179.9 -172.3 46.6 119.3 305 -1.5 0 0.0 0 0.0 0 0.0 12 50
309 A 330 SER S t > T - 0 0 -122.8 176.2 179.9 -89.0 42.7 134.5 0 0.0 313 -2.4 0 0.0 0 0.0 9 45
310 A 331 VAL V T T 4 TS+ 0 0 -55.5 -39.2 -179.9 53.2 124.7 27.7 0 0.0 0 0.0 0 0.0 0 0.0 8 41
311 A 332 SER S T T 4 TS+ 0 0 -61.7 -57.9 -178.5 40.2 111.9 11.5 0 0.0 0 0.0 0 0.0 0 0.0 12 51
312 A 333 THR T T T 4 T 0 0 -61.2 -41.4 -180.0 999.9 999.9 26.9 0 0.0 0 0.0 0 0.0 0 0.0 12 53
313!A 334 ARG R t < T 0 0 -60.5 999.9 999.9 999.9 999.9 19.4 309 -2.4 0 0.0 0 0.0 0 0.0 9 54
314!A 336 VAL V 0 0 999.9 999.9 999.9 999.9 999.9 999.9 0 0.0 317 -1.7 0 0.0 0 0.0 7 50
315!A 338 VAL V h > T 0 0 999.9 -44.7 179.2 999.9 999.9 999.9 0 0.0 319 -2.0 0 0.0 0 0.0 8 43
316 A 339 GLU E H H > T + 0 0 -66.1 -32.1 179.5 52.8 999.9 33.8 0 0.0 320 -1.6 0 0.0 0 0.0 7 39
317 A 340 GLU E H H > TS+ 0 0 -70.9 -36.7 179.3 52.1 107.3 30.1 314 -1.7 321 -2.1 0 0.0 0 0.0 9 49
318 A 341 PHE F H H > TS+ 0 0 -64.3 -45.2 -179.4 52.0 107.7 21.5 0 0.0 322 -2.5 0 0.0 0 0.0 11 49
319 A 342 LYS K H H X TS+ 0 0 -60.3 -39.1 179.1 46.2 111.2 29.5 315 -2.0 323 -1.9 0 0.0 0 0.0 11 32
320 A 343 GLN Q H H X TS+ 0 0 -71.8 -35.1 178.6 54.2 110.4 29.3 316 -1.6 324 -2.5 0 0.0 0 0.0 8 40
321 A 344 GLY G H H X TS+ 0 0 -62.9 -40.6 179.8 50.9 107.5 24.5 317 -2.1 325 -2.6 0 0.0 0 0.0 11 51
322 A 345 LEU L H H X TS+ 0 0 -60.6 -47.1 -178.6 49.2 110.5 20.2 318 -2.5 326 -2.1 0 0.0 0 0.0 12 42
323 A 346 ALA A H H X TS+ 0 0 -60.7 -44.4 -179.4 47.6 111.8 27.2 319 -1.9 327 -1.6 0 0.0 0 0.0 8 37
324 A 347 ILE I H H X TS+ 0 0 -65.8 -47.9 179.8 48.3 112.0 18.4 320 -2.5 328 -1.9 0 0.0 0 0.0 11 42
325 A 348 THR T H H X TS+ 0 0 -61.6 -32.5 179.8 62.8 104.7 30.7 321 -2.6 329 -2.6 0 0.0 0 0.0 12 46
326 A 349 ASP D H H X TS+ 0 0 -57.0 -49.0 179.3 38.9 109.2 18.5 322 -2.1 330 -0.9 0 0.0 0 0.0 9 34
327 A 350 GLU E H H < >TS+ 0 0 -72.8 -25.7 178.1 59.0 110.9 38.9 323 -1.6 332 -3.0 0 0.0 333 -0.8 10 29
328 A 351 ILE I H H < >5TS+ 0 0 -67.6 -36.5 -179.9 50.4 106.0 25.1 324 -1.9 331 -0.9 0 0.0 0 0.0 11 40
329 A 352 LEU L H H < 35TS+ 0 0 -70.6 -25.3 179.0 46.6 112.0 39.4 325 -2.6 0 0.0 0 0.0 0 0.0 9 41
330 A 353 LEU L T h < 35TS- 0 0 -94.9 1.1 179.7 -117.1 115.4 64.8 326 -0.9 0 0.0 0 0.0 0 0.0 7 25
331 A 354 SER S T T <5TS+ 0 0 71.2 20.1 178.8 120.4 84.7 44.9 328 -0.9 0 0.0 0 0.0 0 0.0 7 27
332 A 355 LYS K S t T - 0 0 -106.8 152.5 -179.6 -107.9 34.0 141.3 0 0.0 337 -2.8 0 0.0 0 0.0 8 35
335 A 358 TRP W G G > > TS+ 0 0 -48.1 -29.8 -179.7 74.1 112.7 41.9 0 0.0 338 -1.7 0 0.0 339 -1.1 11 50
336 A 359 SER S G G 4 3 TS+ 0 0 -58.0 -26.0 -179.7 64.6 86.6 37.1 0 0.0 0 0.0 0 0.0 0 0.0 7 42
337 A 360 LYS K G G 4 X TS+ 0 0 -68.2 -25.9 -179.9 56.6 95.8 40.1 334 -2.8 340 -0.8 0 0.0 0 0.0 8 42
338 A 361 LEU L T g 4 < TS+ 0 0 -71.1 -42.0 -177.9 43.2 110.8 24.8 335 -1.7 0 0.0 0 0.0 0 0.0 10 56
339 A 362 PHE F T T < 3 TS+ 0 0 -94.2 24.3 178.5 121.3 84.4 85.7 335 -1.1 0 0.0 0 0.0 0 0.0 10 49
340 A 363 GLU E t < T - 0 0 -87.6 132.1 -178.8 -126.6 64.3 138.1 337 -0.8 0 0.0 0 0.0 0 0.0 7 35
341 A 364 ALA A - 0 0 -86.1 118.2 179.4 -137.9 14.1 134.7 0 0.0 0 0.0 0 0.0 0 0.0 7 33
342 A 365 PRO P - 0 0 -67.5 143.1 179.4 -99.5 37.2 117.3 0 0.0 344 -1.3 0 0.0 0 0.0 6 31
343 A 366 ASN N h > > T - 0 0 -68.2 99.7 179.3 -168.9 37.8 121.1 0 0.0 346 -1.9 0 0.0 347 -0.8 6 33
344 A 367 PHE F H H > > TS+ 0 0 -54.4 -37.4 -178.6 63.0 85.8 27.4 342 -1.3 347 -0.9 0 0.0 348 -0.6 10 44
345 A 368 PHE F H H 4 3 TS+ 0 0 -76.1 21.6 -180.0 36.4 111.4 80.5 0 0.0 0 0.0 0 0.0 0 0.0 8 42
346 A 369 GLN Q H H 4 < TS+ 0 0 -150.0 -3.4 -179.6 77.8 94.0 67.0 343 -1.9 0 0.0 0 0.0 0 0.0 7 32
347 A 370 LYS K H H < < TS+ 0 0 -88.6 -14.4 178.7 60.3 90.1 48.9 344 -0.9 0 0.0 343 -0.8 0 0.0 8 36
348 A 371 TYR Y h < T - 0 0 -115.0 149.3 -179.4 -145.7 68.1 150.4 344 -0.6 0 0.0 0 0.0 0 0.0 11 38
349 A 372 LYS K S e S+ 0 0 -83.3 -13.2 -179.3 32.6 88.0 52.8 0 0.0 447 -2.2 0 0.0 0 0.0 11 31
350 A 373 HIS H E E BEF + 411 446 -145.0 146.0 179.7 179.5 66.8 175.8 411 -0.7 411 -2.4 0 0.0 0 0.0 11 41
351 A 374 TYR Y E E BEF - 410 445 -142.4 167.0 175.5 -140.2 22.4 157.0 445 -3.3 445 -3.4 0 0.0 0 0.0 14 48
352 A 375 ILE I E E BE - 409 0 -126.9 132.0 179.2 -150.9 19.9 173.3 409 -1.7 409 -3.1 0 0.0 0 0.0 11 61
353 A 376 VAL V E E BE - 408 0 -107.8 130.2 -179.3 -155.0 7.0 158.0 0 0.0 355 -0.5 0 0.0 0 0.0 10 59
354 A 377 LEU L E E B* - 0 0 -108.4 124.4 -179.9 -163.8 8.0 157.6 407 -2.5 0 0.0 0 0.0 0 0.0 10 62
355 A 378 LEU L E E B*G - 0 442 -113.8 130.6 178.9 -178.5 8.4 157.2 442 -3.3 442 -2.0 353 -0.5 0 0.0 12 52
356 A 379 ALA A E E BEG + 406 441 -128.2 126.4 -179.3 173.1 9.6 173.3 406 -2.7 406 -2.9 0 0.0 0 0.0 13 50
357 A 380 SER S E E BE + 405 0 -129.5 161.7 179.0 179.7 8.7 151.7 440 -2.5 0 0.0 0 0.0 0 0.0 13 42
358 A 381 ALA A e - 0 0 -155.8 155.7 -179.9 -115.6 39.2 168.6 404 -1.2 0 0.0 0 0.0 0 0.0 12 34
359 A 382 PRO P S S S+ 0 0 -70.5 -18.3 179.9 30.5 98.6 42.2 0 0.0 0 0.0 0 0.0 0 0.0 9 25
360 A 383 THR T S h > TS- 0 0 -141.4 152.6 179.5 -116.7 79.0 169.0 0 0.0 364 -2.7 0 0.0 0 0.0 7 24
361 A 384 GLU E H H > TS+ 0 0 -51.4 -39.5 179.6 56.2 115.8 32.4 0 0.0 365 -2.0 0 0.0 0 0.0 8 26
362 A 385 LYS K H H > TS+ 0 0 -60.1 -45.2 -179.7 41.2 112.3 22.5 0 0.0 366 -1.9 0 0.0 0 0.0 6 24
363 A 386 GLN Q H H > TS+ 0 0 -72.5 -35.3 178.5 58.0 108.9 32.6 0 0.0 367 -3.8 0 0.0 0 0.0 10 29
364 A 387 ARG R H H X TS+ 0 0 -60.8 -38.8 178.7 49.3 108.7 26.0 360 -2.7 368 -2.3 0 0.0 0 0.0 15 36
365 A 388 LEU L H H X TS+ 0 0 -64.9 -48.8 -179.8 38.2 117.6 18.5 361 -2.0 369 -1.4 0 0.0 0 0.0 8 31
366 A 389 GLU E H H X TS+ 0 0 -66.2 -54.0 -179.3 49.6 117.3 14.0 362 -1.9 370 -1.8 0 0.0 0 0.0 8 33
367 A 390 TRP W H H X > TS+ 0 0 -50.6 -53.9 -179.8 51.3 109.6 21.8 363 -3.8 371 -2.8 0 0.0 370 -0.5 12 44
368 A 391 VAL V H H X 3 TS+ 0 0 -55.0 -38.0 179.0 54.3 107.5 29.1 364 -2.3 372 -2.4 0 0.0 0 0.0 10 47
369 A 392 GLY G H H X 3 TS+ 0 0 -64.0 -37.0 -179.3 45.7 111.0 26.6 365 -1.4 373 -1.2 0 0.0 0 0.0 8 41
370 A 393 LEU L H H < < TS+ 0 0 -70.7 -52.0 -179.6 47.4 112.8 15.7 366 -1.8 0 0.0 367 -0.5 0 0.0 9 45
371 A 394 VAL V H H X > TS+ 0 0 -58.1 -39.5 -179.8 59.2 106.6 26.4 367 -2.8 374 -2.0 0 0.0 375 -1.0 11 53
372 A 395 GLU E H H < > TS+ 0 0 -56.6 -40.7 -179.7 52.5 102.6 27.1 368 -2.4 375 -0.7 0 0.0 0 0.0 9 53
373 A 396 SER S T h < 3 TS+ 0 0 -72.2 -6.0 -178.8 52.1 109.8 57.2 369 -1.2 0 0.0 0 0.0 0 0.0 9 41
374 A 397 LYS K T h > X TS+ 0 0 -104.2 -16.3 -177.6 88.3 81.8 53.0 371 -2.0 377 -1.5 0 0.0 378 -0.8 9 50
375 A 398 ILE I H H X < TS+ 0 0 -55.1 -34.9 179.4 64.9 77.9 34.7 371 -1.0 379 -2.1 372 -0.7 0 0.0 9 61
376 A 399 ARG R H H > 3 TS+ 0 0 -58.1 -31.6 178.4 62.3 95.0 30.2 0 0.0 380 -2.4 0 0.0 0 0.0 9 54
377 A 400 ILE I H H > < TS+ 0 0 -56.6 -51.8 179.8 44.6 105.2 17.1 374 -1.5 381 -2.3 0 0.0 0 0.0 8 46
378 A 401 LEU L H H X TS+ 0 0 -57.7 -49.6 179.7 53.9 110.5 19.8 374 -0.8 382 -2.9 0 0.0 0 0.0 11 59
379 A 402 VAL V H H X TS+ 0 0 -53.1 -38.3 178.7 51.3 109.2 29.2 375 -2.1 383 -2.1 0 0.0 0 0.0 10 60
380 A 403 GLY G H H X TS+ 0 0 -65.8 -46.2 179.7 48.8 108.3 21.3 376 -2.4 384 -1.7 0 0.0 0 0.0 9 47
381 A 404 SER S H H < TS+ 0 0 -59.5 -41.0 -178.7 51.1 112.4 24.4 377 -2.3 0 0.0 0 0.0 0 0.0 9 40
382 A 405 LEU L H H < > TS+ 0 0 -65.4 -40.0 -179.4 52.6 105.5 29.0 378 -2.9 385 -1.3 0 0.0 0 0.0 11 45
383 A 406 GLU E H H < 3 TS+ 0 0 -64.1 -38.5 179.8 59.6 102.6 26.7 379 -2.1 0 0.0 0 0.0 0 0.0 13 38
384 A 407 LYS K T h < 3 TS+ 0 0 -75.4 18.6 -179.6 102.0 85.8 79.9 380 -1.7 386 -0.6 0 0.0 0 0.0 7 29
385 A 408 ASN N S t X TS- 0 0 -111.6 107.1 -178.9 -142.8 71.8 155.0 382 -1.3 388 -3.3 0 0.0 0 0.0 7 28
386 A 409 GLU E T T 3 TS+ 0 0 -32.3 -43.5 -178.2 53.5 100.1 41.2 384 -0.6 0 0.0 0 0.0 0 0.0 7 22
387 A 410 PHE F T e 3 TS+ 0 0 -73.4 -19.1 -177.9 77.7 96.6 48.0 0 0.0 414 -2.7 0 0.0 0 0.0 6 24
388 A 411 ILE I E E BH < T - 413 0 -104.0 132.1 179.2 -177.3 47.2 144.1 385 -3.3 0 0.0 0 0.0 0 0.0 13 38
389 A 412 THR T E E B* S- 0 0 -86.4 -46.6 178.3 -21.6 70.6 26.2 412 -2.9 0 0.0 0 0.0 0 0.0 11 33
390 A 413 LEU L E E BH - 412 0 -161.2 160.1 178.9 -139.8 48.0 170.9 412 -1.0 412 -1.5 0 0.0 0 0.0 12 46
391 A 414 ALA A E E BH - 411 0 -127.1 122.4 -178.8 -159.8 15.7 174.4 0 0.0 393 -0.7 0 0.0 0 0.0 14 58
392 A 415 HIS H E E BH - 410 0 -109.3 105.2 179.9 -157.6 5.1 150.8 410 -2.9 410 -3.5 0 0.0 394 -0.7 10 65
393 A 416 VAL V E E BH - 409 0 -83.6 114.4 177.1 -135.5 16.2 134.2 391 -0.7 0 0.0 0 0.0 0 0.0 9 66
394 A 417 ASN N e - 0 0 -67.9 110.0 -179.6 -150.7 15.3 125.5 408 -2.1 0 0.0 392 -0.7 0 0.0 12 56
395 A 418 PRO P S S S+ 0 0 -60.8 -12.2 179.0 85.4 74.7 55.3 0 0.0 397 -0.9 0 0.0 0 0.0 10 55
396 A 419 GLN Q - 0 0 -97.1 102.4 179.2 -168.8 65.3 144.5 0 0.0 0 0.0 0 0.0 0 0.0 6 46
397 A 420 SER S - 0 0 -81.7 165.1 -179.5 -170.4 7.7 114.3 395 -0.9 0 0.0 0 0.0 0 0.0 8 48
398 A 421 PHE F - 0 0 -156.2 162.4 180.0 -71.7 29.2 170.4 0 0.0 0 0.0 0 0.0 0 0.0 6 33
399 A 422 PRO P 0 0 -58.2 134.9 -178.7 999.9 999.9 107.0 0 0.0 0 0.0 0 0.0 0 0.0 5 29
400!A 423 ALA A 0 0 -55.3 999.9 999.9 999.9 999.9 51.1 405 -1.9 0 0.0 0 0.0 0 0.0 7 31
401!A 430 LYS K 0 0 999.9 -151.3 179.9 999.9 999.9 999.9 0 0.0 403 -0.7 0 0.0 0 0.0 2 10
402 A 431 GLU E - 0 0 -110.9 80.6 -179.4 -151.1 999.9 136.1 0 0.0 0 0.0 0 0.0 0 0.0 3 16
403 A 432 GLU E - 0 0 -54.2 134.0 178.1 -173.6 15.7 101.3 401 -0.7 0 0.0 0 0.0 0 0.0 6 22
404 A 433 PHE F e + 0 0 -131.0 77.8 -177.4 146.0 31.1 136.5 0 0.0 358 -1.2 0 0.0 0 0.0 10 29
405 A 434 ARG R E E BE 357 0 -127.1 140.2 179.8 999.9 999.9 162.5 0 0.0 400 -1.9 0 0.0 0 0.0 10 39
406!A 435 THR T E E BE 356 0 -121.7 999.9 999.9 999.9 999.9 145.7 356 -2.9 356 -2.7 0 0.0 0 0.0 12 43
407!A 437 TRP W E E B* 0 0 999.9 154.6 177.7 999.9 999.9 999.9 0 0.0 354 -2.5 0 0.0 0 0.0 12 57
408 A 438 VAL V E E BE - 353 0 -121.9 125.4 -179.7 -162.4 999.9 168.2 0 0.0 394 -2.1 0 0.0 410 -0.5 11 59
409 A 439 ILE I E E BEH - 352 393 -112.2 128.1 179.3 -140.6 10.9 158.6 352 -3.1 352 -1.7 0 0.0 0 0.0 12 66
410 A 440 GLY G E E BEH - 351 392 -84.0 142.2 179.4 -162.5 18.9 127.5 392 -3.5 392 -2.9 408 -0.5 0 0.0 15 54
411 A 441 LEU L E E BEH - 350 391 -125.6 151.5 177.1 -164.8 11.5 157.5 350 -2.4 350 -0.7 0 0.0 0 0.0 14 52
412 A 442 VAL V E E B H - 0 390 -134.4 126.3 -179.4 -148.4 15.2 174.8 390 -1.5 389 -2.9 0 0.0 390 -1.0 11 40
413 A 443 PHE F E E B H 0 388 -95.3 155.3 179.5 999.9 999.9 129.0 0 0.0 0 0.0 0 0.0 0 0.0 7 31
414!A 444 LYS K e 0 0 -75.7 999.9 999.9 999.9 999.9 11.3 387 -2.7 0 0.0 0 0.0 0 0.0 6 20
415!A 455 ASP D 0 0 999.9 -53.9 178.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 25
416 A 456 LEU L h > > T + 0 0 -116.3 -10.3 -179.2 100.9 999.9 64.3 0 0.0 420 -2.1 0 0.0 419 -0.7 6 39
417 A 457 THR T H H > 3 TS+ 0 0 -45.1 -42.0 -180.0 54.2 78.3 36.5 0 0.0 421 -2.3 0 0.0 0 0.0 7 27
418 A 458 TYR Y H H > 3 TS+ 0 0 -64.8 -42.5 179.9 45.8 110.0 24.9 0 0.0 422 -2.4 0 0.0 0 0.0 7 27
419 A 459 ASP D H H > < TS+ 0 0 -67.5 -44.5 -179.7 42.6 117.1 22.6 416 -0.7 423 -2.3 0 0.0 0 0.0 10 37
420 A 460 ILE I H H X TS+ 0 0 -69.9 -35.5 179.7 49.9 115.4 29.3 416 -2.1 424 -2.7 0 0.0 0 0.0 10 45
421 A 461 GLN Q H H X TS+ 0 0 -66.5 -41.7 179.7 50.7 110.9 22.7 417 -2.3 425 -2.2 0 0.0 0 0.0 9 31
422 A 462 SER S H H X TS+ 0 0 -60.4 -42.0 -179.8 50.3 110.4 25.2 418 -2.4 426 -1.9 0 0.0 0 0.0 8 33
423 A 463 PHE F H H X TS+ 0 0 -63.5 -49.8 179.8 49.6 108.6 20.2 419 -2.3 427 -2.4 0 0.0 0 0.0 10 42
424 A 464 THR T H H X TS+ 0 0 -58.9 -39.9 179.8 51.6 110.0 26.5 420 -2.7 428 -2.4 0 0.0 0 0.0 11 44
425 A 465 ASP D H H X TS+ 0 0 -63.4 -40.9 -180.0 49.7 110.1 24.4 421 -2.2 429 -2.7 0 0.0 0 0.0 8 31
426 A 466 THR T H H X TS+ 0 0 -64.8 -39.0 179.5 51.2 109.6 27.8 422 -1.9 430 -2.7 0 0.0 0 0.0 8 34
427 A 467 VAL V H H X TS+ 0 0 -64.1 -47.3 179.2 43.5 113.7 18.8 423 -2.4 431 -2.1 0 0.0 0 0.0 11 44
428 A 468 TYR Y H H X TS+ 0 0 -63.1 -42.5 -178.4 49.5 116.1 23.2 424 -2.4 432 -1.3 0 0.0 0 0.0 10 40
429 A 469 ARG R H H X TS+ 0 0 -64.0 -51.6 -179.6 41.1 114.1 20.1 425 -2.7 433 -2.8 0 0.0 0 0.0 8 27
430 A 470 GLN Q H H X TS+ 0 0 -64.3 -42.7 -179.9 53.7 113.9 24.1 426 -2.7 434 -2.2 0 0.0 0 0.0 8 28
431 A 471 ALA A H H < TS+ 0 0 -63.2 -26.9 179.8 40.5 115.7 41.3 427 -2.1 0 0.0 0 0.0 0 0.0 10 34
432 A 472 ILE I H H < > TS+ 0 0 -89.4 -40.4 180.0 53.2 112.0 32.1 428 -1.3 435 -1.6 0 0.0 0 0.0 8 22
433 A 473 ASN N H H < 3 TS+ 0 0 -63.3 -32.4 -179.8 52.4 109.0 32.5 429 -2.8 0 0.0 0 0.0 0 0.0 6 14
434 A 474 SER S T h < 3 T 0 0 -93.0 26.7 178.4 999.9 999.9 87.3 430 -2.2 0 0.0 0 0.0 0 0.0 6 18
435!A 475 LYS K t < T 0 0 46.1 999.9 999.9 999.9 999.9 41.6 432 -1.6 0 0.0 0 0.0 0 0.0 5 15
436!A 477 PHE F 0 0 999.9 142.3 -179.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 8 33
437 A 478 GLU E - 0 0 -123.8 143.4 -179.0 -89.7 999.9 161.1 0 0.0 0 0.0 0 0.0 0 0.0 4 31
438 A 479 VAL V 0 0 -54.5 133.9 180.0 999.9 999.9 103.1 0 0.0 0 0.0 0 0.0 0 0.0 3 24
439!A 480 ASP D 0 0 73.3 999.9 999.9 999.9 999.9 49.9 0 0.0 0 0.0 0 0.0 0 0.0 6 30
440!A 482 LYS K e 0 0 999.9 153.3 177.9 999.9 999.9 999.9 0 0.0 357 -2.5 0 0.0 0 0.0 7 45
441 A 483 ILE I E E BG + 356 0 -146.5 128.7 -179.7 163.1 999.9 166.4 0 0.0 0 0.0 0 0.0 0 0.0 11 52
442 A 484 ALA A E E BG 355 0 -147.3 149.2 -179.9 999.9 999.9 173.0 355 -2.0 355 -3.3 0 0.0 0 0.0 7 44
443!A 485 ALA A 0 0 -132.7 999.9 999.9 999.9 999.9 167.2 0 0.0 0 0.0 0 0.0 0 0.0 10 51
444!A 487 HIS H 0 0 999.9 142.0 -179.1 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 9 46
445 A 488 VAL V E E BF - 351 0 -142.0 152.5 177.2 -123.6 999.9 166.5 351 -3.4 351 -3.3 0 0.0 0 0.0 9 35
446 A 489 LYS K E E BF > T - 350 0 -92.6 151.6 -179.0 -110.0 36.5 134.6 0 0.0 449 -1.5 0 0.0 0 0.0 9 31
447 A 490 ARG R G e > TS+ 0 0 -44.5 -49.4 -178.1 56.8 117.8 25.7 349 -2.2 450 -1.8 0 0.0 0 0.0 12 28
448 A 491 LYS K G G 3 TS+ 0 0 -56.5 -31.8 -179.1 44.3 108.9 40.1 0 0.0 0 0.0 0 0.0 0 0.0 6 24
449 A 492 GLN Q G G < TS+ 0 0 -102.0 16.3 179.9 86.9 88.9 77.2 446 -1.5 0 0.0 0 0.0 0 0.0 8 23
450 A 493 LEU L S g X TS+ 0 0 -81.2 -29.6 -179.4 74.8 73.4 39.0 447 -1.8 453 -1.9 0 0.0 0 0.0 11 31
451 A 494 HIS H G G > TS+ 0 0 -47.7 -53.2 -178.7 55.4 89.9 24.6 0 0.0 454 -1.0 0 0.0 0 0.0 7 25
452 A 495 GLN Q G G 3 TS+ 0 0 -60.2 -13.8 179.9 52.7 107.2 51.6 0 0.0 0 0.0 0 0.0 0 0.0 5 18
453 A 496 LEU L G G < TS+ 0 0 -117.6 49.2 -179.1 62.9 100.4 107.8 450 -1.9 0 0.0 0 0.0 0 0.0 6 31
454 A 497 LEU L g < T 0 0 -133.3 -85.3 -179.4 999.9 999.9 61.4 451 -1.0 0 0.0 0 0.0 0 0.0 6 32
455 A 498 PRO P 0 0 -39.4 999.9 999.9 999.9 999.9 26.8 0 0.0 0 0.0 0 0.0 0 0.0 3 17
1f5aA.pdb
1F5A TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SS S HHHHHHHHHHHHHHGGGT S HHHHHHHHHHHHHHHHHHHHHHHHHHHHTT HHHHTT EEEE HHHHHT TTS EEEEEE Kabs/Sand
chirality -+---+-+----++++++++++++++++-++---++++++++++++++++++++++++++++-+--++++++--+---++-+++-++--++---+---+ chirality
bends SS S SSSSSSSSSSSSSSSSS S SSSSSSSSSSSSSSSSSSSSSSSSSSSSS SSSSSS SSSSSS SSS bends
turns TTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTT TTTT turns
5-turns >5555< >5555< >5555< 5-turns
3-turns >33< >>3<< >33< >33X33< >33< >33< 3-turns
bridge-2 bbbbbb bridge-2
bridge-1 AAAA AAAA bridge-1
sheets AAAA AAAAAA sheets
4-turns >>>>XXXXXXXX<<<< >>>>XXXXXXXXXXXXXXXXXXXXXX<<<< >>4><<4< >>>4<<< 4-turns
summary SS S hHHHHHHHHHHHHHHhGGgtS hHHHHHHHHHHHHHHHHHHHHHHHHHHHHhTthHHHHhTt EEEEhHHHHHht tTTt EEEEEE summary
sequence YGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCV sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand E TT HHHHTTHHHHHHHT TTEEEEEEETTSSS EEEEEETTEEEEEEEEE S SS TT TT GGGTTT HHHHHHHHHHHHHHHHHHTSS HHH Kabs/Sand
chirality --++--++++++++++++++-++++-+-++++-+-+--+----+------+---+-+---++--++-++++-+--+++++++++++++++++++-+-+++ chirality
bends SS SSSSSSSSSSSSSS SS S SSSS SSS S SS SS S SSSSSS SSSSSSSSSSSSSSSSSSSSS SSS bends
turns TTTTTTTTTTTTTTTTTTTTTTT TTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTT turns
5-turns >>555<< 5-turns
3-turns >33< >33< >33X33< >33< >33< >33<>33X>333<>33< >>><<< 3-turns
bridge-2 b DDDDDD DDDDDD bridge-2
bridge-1 CC**CCC CCC*CC bbbbbbb bridge-1
sheets A AAAAAAA AAAAAA AAAAAAAAA sheets
4-turns >>44<<>>>>X<<<< >444< >>>>XXXXXXX<<<< >>>> 4-turns
summary EtTTthHHHHhhHHHHHHHhtTeEEEEEEETTtSSeEEEEEEeTEEEEEEEEEeS SS tTTttTTgGGGgTTthHHHHHHHHHHHHHHHHHHhtShHHH summary
sequence APRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDN sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHHHHHHHHHTT B TTTTSB HHHH HHHHHHHSTT HHHHHHHHHHHHHT TTS B SS S TTT GGGGG BB SSSS Kabs/Sand
chirality ++++++++++++++-+++-++-+---+++ ++++++++++--++++++++++++++--++---------+-+-+---+-+++-+++++ ---+-+- chirality
bends SSSSSSSSSSSSSSSS SSSSS SSS SSSSSSSSS SSSSSSSSSSSSSS SSS SS S SSS SSSSS SSSS bends
turns TTTTTTTTTTTTTTTTT TTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33< >33<>33< >33<>33< >33<>>>X<<< 3-turns
bridge-2 bridge-2
bridge-1 a a b bC bridge-1
sheets sheets
4-turns XXXXXXXXXXX<<<< >>44<<>>>>X<<<< >>>>XXXXXXX<<<< >444< 4-turns
summary HHHHHHHHHHHHHHhTtBtTTTTtBhHHHHhhHHHHHHHhTTthHHHHHHHHHHHHHhttTTt B SS S tTTTgGGGGGg BB SSSS summary
sequence FRLTLRAIKLWAKRHNIYSNILGFLGGVSWALVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLPIITPAYP sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand BTTTT TTT HHHHHHHHHHHHHHTTSS GGGTT HHHH SEEEEEEEE SSHHHHHHHHHHHHTTHHHHHHHHHTSTTEEEEEE S Kabs/Sand
chirality ---++++--++ ++++++++++++++-++--+++++----++++-++-----++-+-++++++++++++++++++++++++-++-------+--- chirality
bends S S SS SSSSSSSSSSSSSSSSS SSSSS SSSS S SSSSSSSSSSSSSSSSSSSSSSSSSSSSS S S bends
turns TTTTTTTTTTT TTTTTTTTTTTTTTTTTT TTTTTTT TTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >3><3< >33< >>3X<3< >>3<< >33<>>3X<3< >33X33< 3-turns
bridge-2 FF GG bridge-2
bridge-1 C EEEE**EE H*HHHH bridge-1
sheets BBBBBBBB BBBBBB sheets
4-turns >444< >>>>XXXXXXXX<<<< >444< >>44<< >>>>XXXXXXX>>XXX<<<< 4-turns
summary BTTTTttTTTt hHHHHHHHHHHHHHHhTtSgGGGgTt hHHHHheEEEEEEEEeShHHHHHHHHHHHHhhHHHHHHHHHhtTeEEEEEEeS summary
sequence QQNSTYNVSVSTRVVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPA sequence
310 320 330 340 350 360 370 380 390 400
author author
Kabs/Sand EEEEEEEEE HHHHHHHHHHHHHHHHHT EE EEGGGSGGG Kabs/Sand
chirality --+ ----- ++++++++++++++++++ - + --+++++++ chirality
bends SSSSSSSSSSSSSSSSS SSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTT TTTTTTTTT turns
5-turns 5-turns
3-turns >33< >33< >>33<< 3-turns
bridge-2 HHHHH bridge-2
bridge-1 EE*EEEE GG FF bridge-1
sheets BBBBBBBBB BB BB sheets
4-turns >>>>XXXXXXXXXXX<<<< 4-turns
summary eEEEEEEEEEe hHHHHHHHHHHHHHHHHHht eEE EEeGGgGGGg summary
sequence KEEFRTWVIGLVFKDLTYDIQSFTDTVYRQAINSKFEVDKIAAHVKRKQLHQLLP sequence
410 420 430 440 450
Messages
chain break between 231(A 250 ) and 232(A 252 )
chain break between 292(A 312 ) and 293(A 314 )
chain break between 313(A 334 ) and 314(A 336 )
chain break between 314(A 336 ) and 315(A 338 )
chain break between 400(A 423 ) and 401(A 430 )
chain break between 406(A 435 ) and 407(A 437 )
chain break between 414(A 444 ) and 415(A 455 )
chain break between 435(A 475 ) and 436(A 477 )
chain break between 439(A 480 ) and 440(A 482 )
chain break between 443(A 485 ) and 444(A 487 )