Secondary structure calculation program - copyright by David Keith Smith, 1989
1khbA.pdb
1KHB LYASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 603
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 10 ASN N g > T 0 0 999.9 -128.9 -179.8 999.9 999.9 999.9 0 0.0 4 -1.2 0 0.0 0 0.0 4 21
2 A 11 LEU L G G > > T + 0 0 -59.4 -40.3 -177.7 71.4 999.9 25.2 0 0.0 5 -2.9 0 0.0 6 -0.6 6 35
3 A 12 SER S G G 4 > TS+ 0 0 -46.8 -33.9 -175.6 66.4 85.5 34.2 0 0.0 6 -1.4 0 0.0 0 0.0 7 30
4 A 13 ALA A G G 4 < TS+ 0 0 -63.2 -23.1 -176.0 49.4 100.5 39.9 1 -1.2 0 0.0 0 0.0 0 0.0 5 23
5 A 14 LYS K G e 4 < TS+ 0 0 -93.2 -10.7 179.6 110.8 82.1 58.5 2 -2.9 34 -2.4 0 0.0 7 -0.6 9 33
6 A 15 VAL V E E T - 0 0 -139.1 132.7 179.7 -142.7 11.5 171.8 0 0.0 13 -1.7 0 0.0 0 0.0 9 35
11 A 20 LEU L G G > TS+ 0 0 -55.9 -33.9 -174.4 61.1 104.6 28.5 0 0.0 14 -1.9 0 0.0 0 0.0 8 39
12 A 21 ASP D G G 3 TS+ 0 0 -70.6 -15.9 179.4 60.9 95.2 48.2 0 0.0 0 0.0 0 0.0 0 0.0 5 31
13 A 22 SER S G G < TS+ 0 0 -87.6 -5.9 179.1 94.2 87.5 64.1 10 -1.7 0 0.0 0 0.0 0 0.0 6 37
14 A 23 LEU L S g < TS- 0 0 -88.9 140.9 171.0 -108.4 87.0 135.4 11 -1.9 0 0.0 0 0.0 0 0.0 9 45
15 A 24 PRO P h > > T - 0 0 -56.3 144.1 -175.3 -110.1 40.6 113.0 0 0.0 19 -2.6 0 0.0 18 -0.7 10 37
16 A 25 GLN Q H H > 3 TS+ 0 0 -53.0 -42.1 -179.4 51.9 116.7 33.6 0 0.0 20 -2.7 0 0.0 0 0.0 7 25
17 A 26 ALA A H H > 3 TS+ 0 0 -65.2 -33.4 178.2 48.3 111.6 29.0 0 0.0 21 -1.9 0 0.0 0 0.0 7 35
18 A 27 VAL V H H > < TS+ 0 0 -68.4 -44.3 177.3 50.0 112.0 20.1 15 -0.7 22 -2.3 0 0.0 0 0.0 9 49
19 A 28 ARG R H H X TS+ 0 0 -59.4 -41.2 -178.0 50.4 109.7 25.7 15 -2.6 23 -2.9 0 0.0 0 0.0 10 48
20 A 29 GLU E H H X TS+ 0 0 -64.3 -39.7 -180.0 50.5 109.5 22.5 16 -2.7 24 -2.7 0 0.0 0 0.0 8 37
21 A 30 PHE F H H X TS+ 0 0 -62.6 -45.4 176.5 44.9 114.1 24.6 17 -1.9 25 -2.0 0 0.0 0 0.0 9 47
22 A 31 LEU L H H X TS+ 0 0 -62.3 -51.3 -177.3 51.1 113.0 18.4 18 -2.3 26 -3.1 0 0.0 0 0.0 10 57
23 A 32 GLU E H H X TS+ 0 0 -53.5 -54.5 -179.2 46.3 111.5 19.1 19 -2.9 27 -2.2 0 0.0 0 0.0 9 46
24 A 33 ASN N H H X TS+ 0 0 -55.8 -48.2 -177.9 43.0 117.1 26.0 20 -2.7 28 -1.6 0 0.0 0 0.0 8 37
25 A 34 ASN N H H X TS+ 0 0 -75.3 -28.3 173.7 53.5 110.9 35.9 21 -2.0 29 -3.1 0 0.0 0 0.0 9 52
26 A 35 ALA A H H X TS+ 0 0 -69.0 -36.7 178.1 51.4 109.0 28.1 22 -3.1 30 -2.1 0 0.0 0 0.0 10 50
27 A 36 GLU E H H < TS+ 0 0 -63.0 -40.4 -177.3 40.7 117.0 20.6 23 -2.2 0 0.0 0 0.0 0 0.0 7 35
28 A 37 LEU L H H < TS+ 0 0 -73.5 -47.2 -169.5 35.3 122.9 21.3 24 -1.6 123 -2.5 0 0.0 0 0.0 9 40
29 A 38 CYS C H H < TS- 0 0 -87.3 -22.4 -179.1 -146.3 91.0 47.9 25 -3.1 125 -2.5 0 0.0 0 0.0 12 49
30 A 39 GLN Q h < T - 0 0 56.8 51.5 176.7 -172.4 20.2 26.3 26 -2.1 0 0.0 0 0.0 0 0.0 12 46
31 A 40 PRO P - 0 0 -67.0 149.8 172.6 -131.4 28.0 116.5 0 0.0 0 0.0 0 0.0 0 0.0 15 48
32 A 41 ASP D S S S+ 0 0 -66.3 -40.3 177.9 13.0 87.0 32.3 128 -1.6 0 0.0 125 -0.7 0 0.0 11 41
33 A 42 HIS H E E A b - 0 129 -137.2 164.1 177.4 -137.3 65.7 165.0 128 -1.3 130 -3.5 0 0.0 0 0.0 10 42
34 A 43 ILE I E E Aab - 6 130 -123.6 130.5 -178.0 -171.3 13.4 165.6 5 -2.4 7 -2.9 0 0.0 8 -1.1 13 56
35 A 44 HIS H E E Aab - 8 131 -123.8 112.4 -178.8 -153.8 11.4 162.9 130 -2.8 132 -2.8 0 0.0 37 -0.7 12 58
36 A 45 ILE I E E A b - 0 132 -88.0 114.4 -173.3 -130.3 25.5 141.1 8 -2.2 0 0.0 0 0.0 0 0.0 12 64
37 A 46 CYS C e - 0 0 -73.1 138.1 179.2 -175.8 25.0 114.1 132 -2.4 0 0.0 35 -0.7 0 0.0 13 59
38 A 47 ASP D - 0 0 -104.4 -9.2 -179.0 -130.2 34.9 56.7 0 0.0 169 -1.8 0 0.0 0 0.0 11 48
39 A 48 GLY G + 0 0 75.7 1.3 -175.3 146.7 56.1 64.6 0 0.0 0 0.0 0 0.0 0 0.0 10 46
40 A 49 SER S h > T - 0 0 -72.3 155.7 176.1 -121.2 59.8 103.9 0 0.0 44 -2.1 0 0.0 0 0.0 7 33
41 A 50 GLU E H H > TS+ 0 0 -60.2 -37.2 -177.6 56.9 114.1 29.9 0 0.0 45 -2.9 0 0.0 0 0.0 6 27
42 A 51 GLU E H H > TS+ 0 0 -63.9 -40.9 178.4 47.5 107.3 21.7 0 0.0 46 -2.2 0 0.0 0 0.0 6 25
43 A 52 GLU E H H > TS+ 0 0 -62.8 -43.7 179.9 53.0 111.0 22.9 0 0.0 47 -2.7 0 0.0 0 0.0 10 35
44 A 53 ASN N H H X TS+ 0 0 -57.1 -47.7 -175.7 46.4 109.7 16.1 40 -2.1 48 -2.5 0 0.0 0 0.0 10 45
45 A 54 GLY G H H X TS+ 0 0 -65.7 -36.0 179.6 54.3 111.3 23.5 41 -2.9 49 -2.6 0 0.0 0 0.0 8 35
46 A 55 ARG R H H X TS+ 0 0 -59.7 -48.7 -174.5 44.4 110.3 19.2 42 -2.2 50 -2.6 0 0.0 0 0.0 8 33
47 A 56 LEU L H H X TS+ 0 0 -69.3 -34.9 177.1 51.9 112.0 36.3 43 -2.7 51 -2.5 0 0.0 0 0.0 10 53
48 A 57 LEU L H H X TS+ 0 0 -64.4 -42.6 178.8 50.7 110.4 25.3 44 -2.5 52 -2.6 0 0.0 0 0.0 10 44
49 A 58 GLY G H H X TS+ 0 0 -57.0 -56.8 177.1 46.2 111.7 14.5 45 -2.6 53 -2.9 0 0.0 0 0.0 8 30
50 A 59 GLN Q H H X TS+ 0 0 -52.1 -45.8 179.7 50.0 113.0 22.2 46 -2.6 54 -2.1 0 0.0 0 0.0 8 33
51 A 60 MET M H H < >TS+ 0 0 -64.3 -38.4 175.1 51.9 109.2 27.7 47 -2.5 56 -1.7 0 0.0 57 -1.3 12 42
52 A 61 GLU E H H < >5TS+ 0 0 -58.3 -48.4 -180.0 49.4 110.1 17.9 48 -2.6 55 -1.2 0 0.0 0 0.0 11 34
53 A 62 GLU E H H < 35TS+ 0 0 -60.8 -35.9 -179.2 50.2 111.2 32.3 49 -2.9 0 0.0 0 0.0 0 0.0 7 22
54 A 63 GLU E T h < 35TS- 0 0 -82.9 -5.8 178.3 -112.8 114.5 54.6 50 -2.1 0 0.0 0 0.0 0 0.0 8 29
55 A 64 GLY G T T <5TS+ 0 0 90.4 0.3 178.2 115.7 87.4 62.7 52 -1.2 0 0.0 0 0.0 0 0.0 9 33
56 A 65 ILE I S t T - 0 0 -104.1 90.1 -172.1 -169.1 15.2 145.3 66 -2.6 63 -1.9 0 0.0 0 0.0 13 42
61 A 70 LYS K T T 3 TS+ 0 0 -61.1 -10.8 -178.4 73.8 74.4 54.3 59 -0.9 0 0.0 0 0.0 0 0.0 10 30
62 A 71 LYS K T T 3 TS+ 0 0 -73.2 -21.5 -174.8 49.3 100.4 39.7 357 -2.0 0 0.0 0 0.0 0 0.0 7 32
63 A 72 TYR Y S t < TS- 0 0 -116.7 166.6 170.8 -92.5 94.6 129.5 60 -1.9 65 -0.9 0 0.0 0 0.0 9 30
64 A 73 ASP D B B a S- 344 0 -75.8 103.5 170.6 -28.9 101.0 138.3 343 -1.0 345 -2.2 0 0.0 0 0.0 8 29
65 A 74 ASN N S S S+ 0 0 58.6 52.3 173.9 147.9 93.3 26.5 63 -0.9 0 0.0 0 0.0 0 0.0 10 41
66 A 75 CYS C e - 0 0 -119.0 150.5 -170.9 -171.2 23.1 156.3 0 0.0 60 -2.6 0 0.0 0 0.0 14 52
67 A 76 TRP W E E BCd - 59 347 -138.9 157.0 179.4 -141.3 13.1 158.0 346 -2.1 348 -3.1 0 0.0 0 0.0 11 59
68 A 77 LEU L E E BCd - 58 348 -128.8 134.1 173.7 -165.7 7.6 169.0 58 -2.6 58 -2.7 0 0.0 0 0.0 13 71
69 A 78 ALA A E E B d - 0 349 -110.3 134.3 167.7 -159.4 5.9 162.8 348 -2.7 350 -2.6 0 0.0 0 0.0 11 68
70 A 79 LEU L - 0 0 -107.1 131.7 -176.1 -157.8 17.2 159.3 0 0.0 0 0.0 0 0.0 0 0.0 13 59
71 A 80 THR T - 0 0 -103.7 170.2 167.0 -87.2 30.7 124.2 0 0.0 0 0.0 0 0.0 0 0.0 12 61
72 A 81 ASP D t > T - 0 0 -63.5 133.2 -177.2 -125.7 44.2 128.1 0 0.0 75 -2.2 0 0.0 0 0.0 12 47
73 A 82 PRO P T T 3 TS+ 0 0 -64.4 -11.5 179.1 65.4 107.8 49.7 0 0.0 0 0.0 0 0.0 0 0.0 5 44
74 A 83 ARG R T T 3 TS+ 0 0 -84.3 -7.0 -176.0 55.1 99.0 56.3 0 0.0 0 0.0 0 0.0 0 0.0 5 40
75 A 84 ASP D S t < TS+ 0 0 -123.2 74.5 -173.5 112.5 70.9 129.9 72 -2.2 0 0.0 0 0.0 0 0.0 11 54
76 A 85 VAL V S S S+ 0 0 -128.3 6.1 -172.4 17.2 70.9 66.1 0 0.0 0 0.0 0 0.0 0 0.0 10 48
77 A 86 ALA A S S S- 0 0 -166.6 162.9 171.3 -73.3 86.9 167.7 0 0.0 0 0.0 0 0.0 0 0.0 9 49
78 A 87 ARG R - 0 0 -61.6 150.5 175.2 -142.3 40.5 113.1 0 0.0 80 -0.6 0 0.0 0 0.0 7 55
79 A 88 ILE I g > T - 0 0 -118.8 101.3 -175.5 -168.0 12.3 156.0 0 0.0 82 -1.3 0 0.0 0 0.0 6 41
80 A 89 GLU E G G > TS+ 0 0 -55.8 -48.1 -179.0 56.2 85.5 25.9 78 -0.6 83 -2.1 0 0.0 0 0.0 6 46
81 A 90 SER S G G 3 TS+ 0 0 -58.0 -22.1 -180.0 48.3 108.8 45.9 0 0.0 0 0.0 0 0.0 0 0.0 6 37
82 A 91 LYS K G e < TS+ 0 0 -103.5 15.9 -176.0 91.2 94.9 82.1 79 -1.3 210 -3.0 0 0.0 84 -0.5 8 48
83 A 92 THR T E E Ae < T + 210 0 -117.8 119.2 -171.9 170.3 56.6 162.2 80 -2.1 0 0.0 0 0.0 0 0.0 10 62
84 A 93 VAL V E E Ae - 211 0 -134.5 160.1 171.7 -143.9 32.5 155.4 210 -2.8 212 -1.2 82 -0.5 0 0.0 13 62
85 A 94 ILE I E E Aef - 212 107 -118.1 137.1 -175.4 -149.7 21.7 167.7 106 -2.4 108 -1.9 0 0.0 87 -0.6 14 65
86 A 95 VAL V E E A f + 0 108 -113.5 121.0 176.3 150.3 28.6 158.2 212 -3.1 0 0.0 0 0.0 0 0.0 14 49
87 A 96 THR T e - 0 0 -140.2 162.5 -175.6 -113.6 54.4 160.0 85 -0.6 0 0.0 108 -0.5 0 0.0 14 40
88 A 97 GLN Q S S S+ 0 0 -65.5 -38.3 -179.3 44.5 107.3 27.6 0 0.0 0 0.0 0 0.0 0 0.0 6 28
89 A 98 GLU E S h > > TS- 0 0 -109.6 131.0 -179.0 -147.5 73.3 159.6 0 0.0 92 -1.0 0 0.0 93 -0.5 7 28
90 A 99 GLN Q H H > > TS+ 0 0 -60.6 -42.6 -177.6 61.5 96.7 26.4 0 0.0 94 -2.3 0 0.0 93 -2.0 12 40
91 A 100 ARG R H H 4 3 TS+ 0 0 -59.1 -21.5 -179.3 63.8 94.4 42.1 0 0.0 0 0.0 0 0.0 0 0.0 8 40
92 A 101 ASP D H H 4 < TS+ 0 0 -74.1 -20.0 -174.5 35.1 112.7 35.3 89 -1.0 472 -1.7 0 0.0 0 0.0 9 48
93 A 102 THR T H H < < TS- 0 0 -98.9 -46.3 178.1 -0.9 132.9 32.1 90 -2.0 0 0.0 89 -0.5 0 0.0 15 55
94 A 103 VAL V S h < TS- 0 0 -143.4 150.6 172.5 -105.6 75.8 169.6 90 -2.3 0 0.0 0 0.0 0 0.0 14 57
95 A 104 PRO P - 0 0 -69.5 151.5 174.0 -111.5 39.0 116.4 0 0.0 0 0.0 0 0.0 0 0.0 17 45
96 A 105 ILE I - 0 0 -84.2 115.9 -173.4 -134.9 41.6 146.2 0 0.0 0 0.0 0 0.0 0 0.0 11 34
97 A 106 PRO P - 0 0 -74.4 162.3 176.3 -123.7 8.8 101.8 0 0.0 0 0.0 0 0.0 0 0.0 11 33
98 A 107 LYS K S S S+ 0 0 -69.9 -36.3 -177.2 1.1 93.6 32.8 579 -3.0 0 0.0 0 0.0 0 0.0 8 24
99 A 108 THR T S S S+ 0 0 -148.0 155.6 176.8 14.8 115.3 164.1 0 0.0 0 0.0 0 0.0 0 0.0 6 20
100 A 109 GLY G S S S- 0 0 74.0 -173.2 174.7 -55.2 96.6 100.3 0 0.0 0 0.0 0 0.0 0 0.0 5 20
101 A 110 LEU L - 0 0 -99.7 153.8 179.9 -88.7 68.1 140.8 0 0.0 0 0.0 0 0.0 0 0.0 5 28
102 A 111 SER S - 0 0 -63.7 146.6 173.5 -168.0 27.6 109.7 0 0.0 0 0.0 0 0.0 0 0.0 11 48
103 A 112 GLN Q S S S+ 0 0 -113.2 17.5 -175.3 82.3 75.8 84.7 0 0.0 0 0.0 0 0.0 0 0.0 7 53
104 A 113 LEU L S S S- 0 0 -110.5 10.1 176.6 -47.3 109.4 74.0 0 0.0 0 0.0 0 0.0 0 0.0 12 58
105 A 114 GLY G - 0 0 151.0 -173.0 179.0 -97.4 58.2 156.5 0 0.0 0 0.0 0 0.0 0 0.0 13 59
106 A 115 ARG R e - 0 0 -143.7 118.0 -177.5 -158.5 29.1 159.1 0 0.0 85 -2.4 0 0.0 0 0.0 12 52
107 A 116 TRP W E E Af - 85 0 -96.6 147.8 174.7 -169.9 5.3 134.8 0 0.0 0 0.0 0 0.0 0 0.0 11 49
108 A 117 MET M E E Af - 86 0 -133.1 138.3 178.8 -113.8 27.2 176.9 85 -1.9 87 -0.5 0 0.0 0 0.0 11 44
109 A 118 SER S h > T - 0 0 -67.8 159.8 177.3 -117.7 21.8 103.9 0 0.0 113 -2.5 0 0.0 0 0.0 11 33
110 A 119 GLU E H H > TS+ 0 0 -59.4 -41.4 -178.5 50.7 117.7 20.7 0 0.0 114 -2.1 0 0.0 0 0.0 9 32
111 A 120 GLU E H H > TS+ 0 0 -64.0 -46.7 178.0 45.1 111.5 22.1 0 0.0 115 -1.5 0 0.0 0 0.0 6 22
112 A 121 ASP D H H > TS+ 0 0 -66.4 -34.0 -177.7 53.4 111.6 31.4 0 0.0 116 -1.8 0 0.0 0 0.0 8 28
113 A 122 PHE F H H X TS+ 0 0 -72.0 -32.8 -178.5 55.2 103.9 27.3 109 -2.5 117 -2.9 0 0.0 0 0.0 10 39
114 A 123 GLU E H H X TS+ 0 0 -63.7 -40.1 178.3 48.9 108.7 21.1 110 -2.1 118 -2.8 0 0.0 0 0.0 8 32
115 A 124 LYS K H H X TS+ 0 0 -65.3 -37.2 176.3 47.7 112.9 31.6 111 -1.5 119 -1.0 0 0.0 0 0.0 8 21
116 A 125 ALA A H H X TS+ 0 0 -69.8 -42.5 -178.9 50.7 111.2 22.1 112 -1.8 120 -0.6 0 0.0 0 0.0 8 37
117 A 126 PHE F H H X > TS+ 0 0 -58.9 -51.0 -176.7 48.1 111.0 17.7 113 -2.9 121 -2.4 0 0.0 120 -1.6 8 44
118 A 127 ASN N H H < 3 TS+ 0 0 -66.2 -20.0 179.9 55.4 107.8 45.0 114 -2.8 0 0.0 0 0.0 0 0.0 8 32
119 A 128 ALA A H H < 3 TS+ 0 0 -85.4 -8.4 -174.2 28.8 121.5 56.2 115 -1.0 0 0.0 0 0.0 0 0.0 7 31
120 A 129 ARG R H H < < TS+ 0 0 -117.7 -54.1 -170.2 46.7 112.5 38.6 117 -1.6 0 0.0 116 -0.6 0 0.0 10 40
121 A 130 PHE F S h < > TS+ 0 0 -77.6 -29.9 -179.1 103.6 72.0 36.2 117 -2.4 124 -2.4 0 0.0 0 0.0 12 49
122 A 131 PRO P T T 3 TS- 0 0 -55.8 123.6 177.6 -8.3 106.7 109.2 0 0.0 0 0.0 0 0.0 0 0.0 9 40
123 A 132 GLY G T T > TS+ 0 0 68.8 13.4 -174.9 137.1 92.7 54.2 28 -2.5 126 -1.6 0 0.0 0 0.0 10 39
124 A 133 CYS C T T < T + 0 0 -69.5 -20.5 -179.1 46.9 68.1 40.7 121 -2.4 0 0.0 0 0.0 0 0.0 13 53
125 A 134 MET M T T > TS+ 0 0 -104.4 17.7 -178.7 144.0 75.7 77.3 29 -2.5 128 -2.8 0 0.0 32 -0.7 17 53
126 A 135 LYS K T T < TS+ 0 0 -58.3 135.3 179.6 16.9 75.5 109.9 123 -1.6 191 -3.2 0 0.0 0 0.0 12 36
127 A 136 GLY G T T 3 TS+ 0 0 82.7 0.5 -177.3 97.0 115.0 66.0 0 0.0 0 0.0 0 0.0 0 0.0 9 35
128 A 137 ARG R S e < TS- 0 0 -122.5 163.0 174.5 -112.6 74.2 143.1 125 -2.8 32 -1.6 0 0.0 33 -1.3 11 51
129 A 138 THR T E E Ab - 33 0 -89.1 130.9 173.4 -143.1 24.4 140.1 0 0.0 131 -0.6 0 0.0 0 0.0 11 56
130 A 139 MET M E E Ab - 34 0 -93.2 124.1 180.0 -152.9 17.6 148.8 33 -3.5 35 -2.8 0 0.0 0 0.0 15 65
131 A 140 TYR Y E E AbG - 35 152 -95.7 143.0 177.4 -146.3 4.6 138.9 152 -3.5 152 -1.9 129 -0.6 133 -0.6 15 71
132 A 141 VAL V E E AbG - 36 151 -110.5 110.6 -175.7 -171.0 16.4 158.4 35 -2.8 37 -2.4 0 0.0 0 0.0 13 82
133 A 142 ILE I E E A G - 0 150 -107.0 105.2 174.7 -165.5 6.4 150.7 150 -2.6 150 -2.8 131 -0.6 135 -0.6 15 74
134 A 143 PRO P E E A G + 0 149 -83.7 126.4 -178.9 175.8 24.5 141.6 0 0.0 168 -2.7 0 0.0 0 0.0 14 75
135 A 144 PHE F E E AHG - 167 148 -138.3 153.1 177.2 -144.5 28.4 169.1 148 -2.6 148 -2.6 133 -0.6 0 0.0 16 66
136 A 145 SER S E E AHG - 166 147 -114.3 129.6 172.7 -153.1 6.9 157.1 166 -2.8 166 -1.9 0 0.0 138 -0.7 14 61
137 A 146 MET M E E A G S+ 0 146 -96.8 111.1 -170.0 14.8 79.9 155.5 146 -3.3 146 -1.9 0 0.0 0 0.0 16 72
138 A 147 GLY G S S S- 0 0 99.1 159.8 -176.7 -32.4 120.4 100.3 319 -1.5 0 0.0 136 -0.7 0 0.0 18 64
139 A 148 PRO P S S S- 0 0 -50.9 135.4 178.8 -94.1 76.9 97.7 0 0.0 141 -1.0 0 0.0 0 0.0 12 53
140 A 149 LEU L S S S+ 0 0 -53.5 95.2 178.0 12.0 117.1 116.0 0 0.0 0 0.0 0 0.0 0 0.0 11 43
141 A 150 GLY G S S S+ 0 0 137.0 -62.9 -178.2 137.7 84.8 121.6 139 -1.0 0 0.0 0 0.0 0 0.0 8 40
142 A 151 SER S t > T - 0 0 -18.7 144.3 175.6 -119.9 60.7 63.5 0 0.0 145 -2.0 0 0.0 0 0.0 10 37
143 A 152 PRO P T T 3 TS+ 0 0 -57.7 -34.6 -176.9 52.1 117.4 34.4 0 0.0 0 0.0 0 0.0 0 0.0 6 36
144 A 153 LEU L T T 3 TS+ 0 0 -88.8 11.0 -176.0 109.9 89.2 72.4 0 0.0 0 0.0 0 0.0 0 0.0 8 51
145 A 154 SER S t < T - 0 0 -97.1 146.9 -176.8 -167.8 44.5 133.2 142 -2.0 0 0.0 0 0.0 0 0.0 12 59
146 A 155 LYS K E E AG - 137 0 -130.2 144.7 -179.7 -143.0 10.1 158.8 137 -1.9 137 -3.3 0 0.0 0 0.0 8 64
147 A 156 ILE I E E AG + 136 0 -110.1 150.9 176.3 179.2 16.7 145.8 0 0.0 181 -2.4 0 0.0 0 0.0 13 60
148 A 157 GLY G E E AGi - 135 181 -139.3 166.4 173.5 -140.6 22.3 154.0 135 -2.6 135 -2.6 0 0.0 0 0.0 13 75
149 A 158 ILE I E E AGi - 134 182 -124.8 122.0 179.4 -164.0 19.3 173.5 181 -2.2 183 -2.3 0 0.0 151 -0.6 13 75
150 A 159 GLU E E E AGi - 133 183 -110.4 124.5 174.0 -161.7 3.8 160.9 133 -2.8 133 -2.6 0 0.0 0 0.0 14 82
151 A 160 LEU L E E AGi + 132 184 -95.6 135.4 -179.8 162.4 25.7 150.2 183 -2.9 185 -2.4 149 -0.6 0 0.0 12 74
152 A 161 THR T E E AG - 131 0 -147.4 155.5 171.9 -146.9 45.4 170.1 131 -1.9 131 -3.5 0 0.0 0 0.0 14 75
153 A 162 ASP D S S S+ 0 0 -103.8 20.6 -176.7 93.6 77.8 81.8 0 0.0 0 0.0 0 0.0 0 0.0 13 70
154 A 163 SER S h > T - 0 0 -119.7 110.1 175.3 -167.9 53.3 154.8 0 0.0 158 -1.9 0 0.0 0 0.0 11 67
155 A 164 PRO P H H > TS+ 0 0 -60.7 -29.9 174.4 63.0 94.1 37.4 0 0.0 159 -2.2 0 0.0 0 0.0 10 69
156 A 165 TYR Y H H > TS+ 0 0 -59.3 -41.5 178.3 48.6 102.8 23.4 0 0.0 160 -1.8 0 0.0 0 0.0 9 76
157 A 166 VAL V H H > TS+ 0 0 -64.5 -43.2 179.9 54.6 109.3 22.6 0 0.0 161 -3.1 0 0.0 0 0.0 12 78
158 A 167 VAL V H H X TS+ 0 0 -54.0 -55.8 -174.0 41.4 111.0 13.9 154 -1.9 162 -2.0 0 0.0 0 0.0 11 73
159 A 168 ALA A H H X TS+ 0 0 -65.6 -31.9 179.9 51.0 115.8 30.9 155 -2.2 163 -1.1 0 0.0 0 0.0 11 70
160 A 169 SER S H H X > TS+ 0 0 -72.7 -40.3 176.2 50.3 109.3 22.1 156 -1.8 164 -2.8 0 0.0 163 -0.5 11 73
161 A 170 MET M H H X 3 TS+ 0 0 -63.7 -31.0 179.4 62.1 102.9 32.0 157 -3.1 165 -1.9 0 0.0 0 0.0 13 73
162 A 171 ARG R H H < 3 TS+ 0 0 -61.8 -34.6 -179.8 34.8 113.5 27.9 158 -2.0 0 0.0 0 0.0 0 0.0 11 68
163 A 172 ILE I H H < < TS+ 0 0 -83.2 -45.9 -172.3 47.0 120.0 26.8 159 -1.1 0 0.0 160 -0.5 0 0.0 12 66
164 A 173 MET M H H < TS+ 0 0 -80.7 -9.1 176.5 20.3 122.0 50.9 160 -2.8 321 -2.2 0 0.0 322 -0.6 14 68
165 A 174 THR T S h < TS- 0 0 -141.2 171.3 166.6 -91.6 91.4 151.6 161 -1.9 167 -0.6 0 0.0 0 0.0 15 70
166 A 175 ARG R E E AH - 136 0 -82.9 127.7 -169.8 -176.5 61.4 146.7 136 -1.9 136 -2.8 0 0.0 0 0.0 16 60
167 A 176 MET M E E AH + 135 0 -135.0 142.2 167.5 26.8 17.6 161.5 165 -0.6 0 0.0 0 0.0 0 0.0 14 60
168 A 177 GLY G S h > > TS- 0 0 125.4 -160.0 -177.4 -14.3 95.6 135.7 134 -2.7 172 -1.5 0 0.0 171 -1.0 14 55
169 A 178 THR T H H > 3 TS+ 0 0 -54.0 -46.2 179.5 59.3 122.4 31.0 38 -1.8 173 -2.2 0 0.0 0 0.0 10 45
170 A 179 PRO P H H > 3 TS+ 0 0 -54.5 -35.7 176.0 52.4 103.9 34.9 0 0.0 174 -2.0 0 0.0 0 0.0 9 40
171 A 180 VAL V H H > < TS+ 0 0 -66.9 -41.1 179.3 51.0 108.2 22.6 168 -1.0 175 -2.6 0 0.0 0 0.0 14 49
172 A 181 LEU L H H X TS+ 0 0 -64.1 -36.5 176.0 50.6 110.1 26.9 168 -1.5 176 -2.0 0 0.0 0 0.0 12 52
173 A 182 GLU E H H < TS+ 0 0 -65.0 -41.8 176.1 44.1 113.6 26.1 169 -2.2 0 0.0 0 0.0 0 0.0 7 40
174 A 183 ALA A H H < TS+ 0 0 -68.0 -36.5 -177.4 54.6 111.5 37.9 170 -2.0 0 0.0 0 0.0 0 0.0 8 37
175 A 184 LEU L H H < > TS+ 0 0 -64.6 -46.4 -175.1 157.9 73.9 24.9 171 -2.6 178 -2.7 0 0.0 0 0.0 10 42
176 A 185 GLY G T h < 3 TS- 0 0 52.9 -128.5 -180.0 -23.6 78.8 106.0 172 -2.0 0 0.0 0 0.0 0 0.0 7 31
177 A 186 ASP D T T 3 TS+ 0 0 -99.3 22.3 178.9 122.5 108.6 83.8 0 0.0 0 0.0 0 0.0 0 0.0 7 27
178 A 187 GLY G t < T - 0 0 -73.6 176.4 179.3 -86.1 69.8 98.9 175 -2.7 0 0.0 0 0.0 0 0.0 5 32
179 A 188 GLU E - 0 0 -79.9 157.1 176.0 -176.3 45.3 116.8 0 0.0 0 0.0 0 0.0 0 0.0 6 39
180 A 189 PHE F - 0 0 -150.1 156.7 172.5 -100.3 32.7 168.5 0 0.0 0 0.0 0 0.0 0 0.0 10 54
181 A 190 VAL V E E Ai - 148 0 -79.2 126.5 -175.4 -133.6 36.5 136.3 147 -2.4 149 -2.2 0 0.0 183 -0.5 11 60
182 A 191 LYS K E E Aij - 149 218 -85.1 117.2 -175.1 -175.3 26.6 136.0 217 -2.2 219 -2.6 0 0.0 184 -0.5 11 59
183 A 192 CYS C E E Aij - 150 219 -122.2 122.5 -177.1 -177.5 4.9 166.8 149 -2.3 151 -2.9 181 -0.5 0 0.0 13 72
184 A 193 LEU L E E Aij + 151 220 -123.2 127.7 -178.2 169.2 8.2 167.4 219 -2.9 221 -3.3 182 -0.5 0 0.0 11 73
185 A 194 HIS H E E A j + 0 221 -138.1 139.5 167.7 172.9 8.5 174.4 151 -2.4 0 0.0 0 0.0 0 0.0 12 78
186 A 195 SER S E E A j - 0 222 -142.0 143.3 177.6 -138.9 33.9 172.9 221 -2.0 223 -2.4 0 0.0 0 0.0 15 73
187 A 196 VAL V - 0 0 -72.5 -12.2 170.3 -128.5 46.7 48.6 0 0.0 0 0.0 0 0.0 0 0.0 13 70
188 A 197 GLY G S S S+ 0 0 78.2 29.3 -176.4 111.4 73.6 37.6 0 0.0 0 0.0 0 0.0 0 0.0 14 61
189 A 198 CYS C - 0 0 -136.9 76.0 -179.5 -172.2 45.3 129.6 0 0.0 0 0.0 0 0.0 0 0.0 13 50
190 A 199 PRO P - 0 0 -66.6 155.3 178.2 -71.9 36.5 103.9 0 0.0 0 0.0 0 0.0 0 0.0 12 44
191 A 200 LEU L S S S+ 0 0 -95.6 148.4 5.2 57.5 113.0 142.7 126 -3.2 0 0.0 0 0.0 0 0.0 9 33
192 A 201 PRO P S S S- 0 0 -75.3 145.3 -178.5 -122.2 99.8 69.2 0 0.0 0 0.0 0 0.0 0 0.0 6 23
193 A 202 LEU L - 0 0 -58.4 131.0 178.7 -167.4 23.9 107.0 0 0.0 0 0.0 0 0.0 0 0.0 8 25
194 A 203 GLN Q S S S+ 0 0 -96.0 -12.9 179.6 35.9 70.6 56.9 0 0.0 0 0.0 0 0.0 0 0.0 7 25
195 A 204 LYS K S S S- 0 0 -136.2 164.4 179.3 -77.0 98.4 156.0 0 0.0 0 0.0 0 0.0 0 0.0 4 24
196 A 205 PRO P - 0 0 -59.9 149.9 177.8 -132.9 40.4 102.7 0 0.0 198 -0.6 0 0.0 0 0.0 5 24
197 A 206 LEU L - 0 0 -110.6 119.0 -177.1 -154.8 15.1 158.5 0 0.0 199 -0.5 0 0.0 0 0.0 9 31
198 A 207 VAL V S t > TS- 0 0 -97.7 128.7 -176.6 -14.6 76.5 145.3 196 -0.6 201 -2.4 0 0.0 0 0.0 8 33
199 A 208 ASN N T T 3 TS- 0 0 51.5 33.4 -177.8 -73.7 115.3 34.5 197 -0.5 0 0.0 0 0.0 0 0.0 9 39
200 A 209 ASN N T T 3 TS+ 0 0 56.9 19.3 -171.9 133.1 103.6 41.5 0 0.0 0 0.0 0 0.0 0 0.0 9 47
201 A 210 TRP W t < T - 0 0 -109.6 97.8 -179.1 -149.9 47.4 146.0 198 -2.4 0 0.0 0 0.0 0 0.0 10 53
202 A 211 PRO P + 0 0 -72.2 139.8 175.8 142.1 32.2 118.6 0 0.0 0 0.0 0 0.0 0 0.0 12 56
203 A 212 CYS C - 0 0 -161.7 168.0 -177.0 -146.7 40.3 162.3 0 0.0 0 0.0 0 0.0 0 0.0 12 59
204 A 213 ASN N g > T + 0 0 -146.0 76.3 -171.3 176.6 19.0 131.2 223 -2.9 207 -0.9 0 0.0 0 0.0 12 50
205 A 214 PRO P G G > TS+ 0 0 -57.9 -38.3 -179.2 59.8 76.0 34.0 0 0.0 208 -1.0 0 0.0 0 0.0 9 40
206 A 215 GLU E G G 3 TS+ 0 0 -59.8 -36.6 -179.0 32.3 115.7 35.7 0 0.0 0 0.0 0 0.0 0 0.0 5 35
207 A 216 LEU L G G < TS+ 0 0 -105.0 12.9 -173.6 140.3 84.3 75.6 204 -0.9 0 0.0 0 0.0 0 0.0 8 43
208 A 217 THR T g < T + 0 0 -64.1 133.8 -176.3 162.0 20.4 109.2 205 -1.0 0 0.0 0 0.0 0 0.0 11 49
209 A 218 LEU L E E A K - 0 222 -157.1 125.9 -178.7 -163.9 25.4 162.1 222 -2.1 222 -2.9 0 0.0 211 -0.6 10 60
210 A 219 ILE I E E AeK - 83 221 -119.4 110.5 -168.0 -178.0 23.7 161.1 82 -3.0 84 -2.8 0 0.0 0 0.0 12 71
211 A 220 ALA A E E AeK - 84 220 -118.6 147.1 179.3 -162.3 18.6 141.8 220 -3.0 220 -2.4 209 -0.6 0 0.0 11 70
212 A 221 HIS H E E AeK - 85 219 -131.1 129.5 178.9 -172.4 3.0 176.9 84 -1.2 86 -3.1 0 0.0 0 0.0 13 70
213 A 222 LEU L E E A K>>T + 0 218 -121.7 85.5 -169.9 179.9 7.4 146.8 218 -3.3 218 -2.1 0 0.0 216 -0.5 11 55
214 A 223 PRO P G G >5TS+ 0 0 -62.4 -36.7 -177.8 55.4 77.4 32.3 0 0.0 217 -0.8 0 0.0 0 0.0 11 58
215 A 224 ASP D G G 35TS+ 0 0 -68.7 -28.6 177.0 37.1 117.5 33.9 0 0.0 0 0.0 0 0.0 0 0.0 6 40
216 A 225 ARG R G G <5TS- 0 0 -96.2 0.0 -173.9 -127.8 107.5 65.9 213 -0.5 0 0.0 0 0.0 0 0.0 5 34
217 A 226 ARG R T e <5T + 0 0 47.7 50.6 176.3 137.2 63.1 25.3 214 -0.8 182 -2.2 0 0.0 0 0.0 11 46
218 A 227 GLU E E E AjK > TS- 0 0 -57.3 135.9 -172.1 -114.5 73.6 108.9 0 0.0 229 -2.3 0 0.0 230 -1.4 10 71
227 A 236 GLY G H H > 3 TS+ 0 0 -41.8 -51.9 179.0 52.6 111.1 42.6 0 0.0 231 -2.7 0 0.0 0 0.0 8 73
228 A 237 GLY G H H 4 3 TS+ 0 0 -58.1 -28.2 -179.6 37.4 119.9 42.6 0 0.0 0 0.0 0 0.0 0 0.0 11 68
229 A 238 ASN N H H 4 < TS+ 0 0 -94.8 -22.2 -171.5 32.7 127.0 51.6 226 -2.3 0 0.0 0 0.0 0 0.0 14 67
230 A 239 SER S H H < TS+ 0 0 -114.2 -27.7 175.2 78.2 95.6 48.5 226 -1.4 232 -1.7 0 0.0 0 0.0 11 74
231 A 240 LEU L h < > T - 0 0 -81.5 88.3 -170.0 -175.6 64.9 134.6 227 -2.7 234 -1.2 0 0.0 0 0.0 12 82
232 A 241 LEU L T i 3>T + 0 0 -71.8 -13.6 -177.5 64.4 66.9 45.7 230 -1.7 237 -1.2 0 0.0 0 0.0 12 79
233 A 242 GLY G I I 3>TS+ 0 0 -75.1 -24.0 -167.6 51.9 102.2 35.6 0 0.0 238 -2.4 0 0.0 0 0.0 11 78
234 A 243 LYS K I I <>TS+ 0 0 -85.6 -92.5 -178.7 1.3 122.8 15.7 231 -1.2 239 -1.0 0 0.0 0 0.0 11 79
235 A 244 LYS K I I > >TS+ 0 0 -68.7 -42.9 -174.3 44.3 136.7 17.4 0 0.0 240 -2.7 0 0.0 239 -0.8 12 73
236 A 245 CYS C I I 4 >TS+ 0 0 -65.9 -45.5 -175.1 19.2 131.1 21.2 0 0.0 241 -2.3 0 0.0 0 0.0 15 75
237 A 246 PHE F I I 4 XTS+ 0 0 -91.9 -57.4 -170.3 42.9 127.8 21.2 232 -1.2 242 -2.5 0 0.0 0 0.0 12 72
238 A 247 ALA A I I 4 TS+ 0 0 -54.8 -45.6 -178.5 51.3 106.6 24.4 242 -3.5 251 -2.3 0 0.0 250 -1.4 11 51
247 A 256 LYS K H H < 5TS+ 0 0 -62.6 -33.9 -174.1 45.6 113.3 27.4 243 -2.2 0 0.0 0 0.0 0 0.0 11 41
248 A 257 GLU E H H < 5TS+ 0 0 -79.7 -22.6 -172.7 40.5 119.8 39.1 244 -1.9 0 0.0 0 0.0 0 0.0 7 34
249 A 258 GLU E H H < 5TS- 0 0 -110.3 0.3 177.9 -99.5 114.5 67.1 245 -1.8 0 0.0 0 0.0 0 0.0 6 32
250 A 259 GLY G T h < 5TS+ 0 0 88.5 28.6 176.4 94.6 86.7 37.0 246 -1.4 0 0.0 0 0.0 0 0.0 7 39
251 A 260 TRP W t T - 0 0 -88.3 172.1 -177.5 -92.2 38.5 108.3 267 -2.4 266 -1.9 0 0.0 0 0.0 11 35
264 A 273 PRO P T T 3 TS+ 0 0 -66.1 -8.6 172.2 58.6 124.5 57.4 0 0.0 0 0.0 0 0.0 0 0.0 8 24
265 A 274 GLU E T T 3 TS- 0 0 -98.3 13.6 178.9 -104.5 120.1 76.8 0 0.0 0 0.0 0 0.0 0 0.0 5 18
266 A 275 GLY G S t < TS+ 0 0 82.9 3.1 -178.4 139.6 73.4 62.7 263 -1.9 0 0.0 0 0.0 0 0.0 6 20
267 A 276 GLU E e - 0 0 -82.6 134.1 -172.0 -162.7 34.6 131.7 0 0.0 263 -2.4 0 0.0 0 0.0 7 28
268 A 277 LYS K E E CM - 262 0 -127.2 134.3 176.5 -178.4 12.4 164.5 0 0.0 0 0.0 0 0.0 0 0.0 8 39
269 A 278 LYS K E E CM - 261 0 -126.0 145.7 174.0 -135.5 20.7 165.9 261 -2.5 261 -2.9 0 0.0 0 0.0 11 54
270 A 279 TYR Y E E CMo - 260 419 -99.4 138.7 -179.2 -172.3 23.7 151.0 418 -0.8 420 -2.8 0 0.0 421 -0.9 13 68
271 A 280 LEU L E E CMo - 259 421 -127.8 146.4 176.6 -151.6 10.5 160.2 259 -2.6 259 -2.6 0 0.0 0 0.0 13 76
272 A 281 ALA A E E CMo - 258 422 -114.1 146.2 177.8 -168.2 12.8 155.3 421 -2.6 423 -2.5 0 0.0 0 0.0 13 72
273 A 282 ALA A E E CMo - 257 423 -141.2 134.8 178.9 -161.5 13.0 168.3 257 -2.1 257 -2.4 0 0.0 275 -0.6 11 81
274 A 283 ALA A E E C o + 0 424 -111.7 117.3 178.3 157.9 24.2 158.3 423 -2.4 425 -1.4 0 0.0 0 0.0 15 69
275 A 284 PHE F - 0 0 -133.9 146.6 178.2 -114.5 37.7 163.6 273 -0.6 0 0.0 0 0.0 0 0.0 14 61
276 A 285 PRO P t > T - 0 0 -71.1 177.6 171.8 -57.4 53.8 98.3 0 0.0 279 -1.5 0 0.0 0 0.0 11 57
277 A 286 SER S T T 3 TS+ 0 0 -47.5 147.8 -178.3 17.1 125.7 96.1 0 0.0 0 0.0 0 0.0 0 0.0 5 57
278 A 287 ALA A T T 3 TS+ 0 0 59.5 13.0 -176.3 106.3 98.1 52.9 0 0.0 0 0.0 0 0.0 0 0.0 4 52
279 A 288 CYS C S t < TS- 0 0 -109.9 5.5 168.8 -95.6 91.6 64.8 276 -1.5 0 0.0 0 0.0 0 0.0 8 59
280 A 289 GLY G h > T + 0 0 105.9 19.0 -179.7 140.9 67.9 44.4 0 0.0 284 -1.9 0 0.0 0 0.0 8 64
281 A 290 LYS K H H > TS+ 0 0 -60.6 -48.3 -174.4 45.7 81.8 18.8 0 0.0 285 -2.9 0 0.0 0 0.0 13 67
282 A 291 THR T H H > TS+ 0 0 -65.5 -37.2 178.9 53.3 111.2 20.1 0 0.0 286 -1.8 0 0.0 0 0.0 10 75
283 A 292 ASN N H H 4 TS+ 0 0 -62.2 -40.3 -178.6 39.3 115.8 29.8 0 0.0 0 0.0 0 0.0 0 0.0 10 70
284 A 293 LEU L H H < > TS+ 0 0 -75.0 -42.7 -176.2 58.9 110.1 25.7 280 -1.9 287 -1.6 0 0.0 0 0.0 10 74
285 A 294 ALA A H H < 3 TS+ 0 0 -59.8 -33.1 175.2 28.7 119.7 38.3 281 -2.9 0 0.0 0 0.0 0 0.0 15 73
286 A 295 MET M T h < 3 TS+ 0 0 -119.6 37.1 -180.0 161.2 91.2 88.5 282 -1.8 0 0.0 0 0.0 0 0.0 15 68
287 A 296 MET M t < T - 0 0 -53.7 143.1 166.7 -144.0 39.2 95.2 284 -1.6 0 0.0 0 0.0 0 0.0 12 61
288 A 297 ASN N - 0 0 -102.5 104.7 -171.3 -136.8 33.6 157.2 0 0.0 0 0.0 0 0.0 0 0.0 10 51
289 A 298 PRO P - 0 0 -72.9 139.6 179.4 -151.1 11.4 114.0 0 0.0 0 0.0 0 0.0 0 0.0 12 49
290 A 299 SER S + 0 0 -75.9 -29.0 -177.2 97.4 69.1 40.9 514 -1.8 0 0.0 0 0.0 0 0.0 7 42
291 A 300 LEU L S t > TS- 0 0 -68.3 125.8 -179.2 -114.8 82.5 117.6 0 0.0 294 -1.6 0 0.0 0 0.0 8 33
292 A 301 PRO P T T 3 TS+ 0 0 -61.7 139.4 177.9 17.3 95.4 109.8 0 0.0 0 0.0 0 0.0 0 0.0 6 27
293 A 302 GLY G T T 3 TS+ 0 0 85.6 -7.9 -179.4 112.1 98.7 73.0 0 0.0 0 0.0 0 0.0 0 0.0 6 27
294 A 303 TRP W t < T - 0 0 -97.1 155.8 177.3 -164.4 46.9 131.9 291 -1.6 0 0.0 0 0.0 0 0.0 10 39
295 A 304 LYS K E E CN - 262 0 -135.4 144.2 171.4 -162.3 6.6 173.2 262 -2.1 262 -2.6 0 0.0 0 0.0 9 43
296 A 305 VAL V E E CN - 261 0 -125.7 142.1 -179.7 -173.0 7.8 171.9 0 0.0 0 0.0 0 0.0 0 0.0 14 60
297 A 306 GLU E E E CN - 260 0 -133.9 144.3 -171.8 -124.3 21.5 162.3 260 -2.5 260 -2.8 0 0.0 299 -0.5 13 56
298 A 307 CYS C E E CNb + 259 407 -98.8 125.4 171.7 168.8 29.1 142.5 406 -2.0 408 -3.1 0 0.0 0 0.0 15 69
299 A 308 VAL V E E C* S- 0 0 -93.4 -44.2 178.3 -26.4 76.6 36.9 258 -2.6 0 0.0 297 -0.5 0 0.0 15 68
300 A 309 GLY G E E CN - 258 0 -163.1 159.5 -178.8 -150.2 45.7 169.9 258 -2.2 258 -2.3 0 0.0 0 0.0 14 77
301 A 310 ASP D S S S+ 0 0 -117.8 5.1 -171.1 16.2 85.8 64.3 0 0.0 0 0.0 0 0.0 0 0.0 13 76
302 A 311 ASP D S S S+ 0 0 -144.1 -46.3 -174.3 36.8 112.0 50.7 0 0.0 0 0.0 0 0.0 0 0.0 10 75
303 A 312 ILE I - 0 0 -129.9 133.6 177.8 -174.7 51.1 165.4 0 0.0 0 0.0 0 0.0 0 0.0 16 79
304 A 313 ALA A E E CL - 254 0 -128.0 138.9 173.2 -160.6 10.7 174.7 254 -2.8 254 -3.1 0 0.0 0 0.0 17 78
305 A 314 TRP W E E CLP - 253 317 -113.5 129.3 -168.5 -173.5 22.5 167.6 317 -2.5 317 -2.8 0 0.0 0 0.0 13 72
306 A 315 MET M E E CLP + 252 316 -134.2 135.0 -179.0 169.7 13.3 163.1 252 -2.6 252 -2.1 0 0.0 0 0.0 11 71
307 A 316 LYS K E E C P - 0 315 -147.0 134.7 176.8 -107.5 37.6 172.6 315 -2.7 315 -2.2 0 0.0 0 0.0 11 58
308 A 317 PHE F E E C P - 0 314 -56.3 136.3 175.0 -144.4 36.8 109.2 0 0.0 0 0.0 0 0.0 0 0.0 11 43
309 A 318 ASP D e > T - 0 0 -91.4 -171.4 -177.4 -82.2 36.2 109.3 313 -2.7 312 -1.8 0 0.0 0 0.0 8 35
310 A 319 ALA A T T 3 TS+ 0 0 -67.1 -20.3 176.8 48.0 130.5 44.3 0 0.0 0 0.0 0 0.0 0 0.0 5 23
311 A 320 GLN Q T T 3 TS- 0 0 -101.0 11.3 176.0 -100.0 124.0 75.5 0 0.0 0 0.0 0 0.0 0 0.0 8 22
312 A 321 GLY G S t < TS+ 0 0 89.0 5.3 178.0 143.0 74.3 53.6 309 -1.8 490 -3.0 0 0.0 0 0.0 11 29
313 A 322 HIS H B e c - 490 0 -83.9 138.7 179.1 -125.6 54.3 132.4 0 0.0 309 -2.7 0 0.0 315 -0.9 13 39
314 A 323 LEU L E E CP - 308 0 -81.3 107.8 -175.9 -160.5 32.6 137.1 490 -0.6 419 -3.6 0 0.0 0 0.0 15 52
315 A 324 ARG R E E CPQ - 307 418 -99.2 136.9 -179.8 -159.1 3.8 143.2 307 -2.2 307 -2.7 313 -0.9 0 0.0 13 57
316 A 325 ALA A E E CPQ - 306 417 -111.6 140.8 161.8 -175.5 10.2 147.9 417 -2.7 417 -2.2 0 0.0 0 0.0 13 68
317 A 326 ILE I E E CP - 305 0 -126.6 157.3 174.9 -129.3 26.1 167.5 305 -2.8 305 -2.5 0 0.0 0 0.0 17 68
318 A 327 ASN N - 0 0 -94.6 114.8 -178.6 -163.9 16.6 152.6 411 -0.5 0 0.0 0 0.0 0 0.0 14 78
319 A 328 PRO P + 0 0 -81.4 -0.9 -180.0 85.3 62.5 58.4 0 0.0 138 -1.5 0 0.0 0 0.0 13 75
320 A 329 GLU E - 0 0 -95.7 171.1 -179.1 -152.4 62.8 125.2 0 0.0 0 0.0 0 0.0 0 0.0 13 75
321 A 330 ASN N S e S+ 0 0 -118.9 6.0 -172.2 16.4 74.3 74.1 164 -2.2 401 -2.1 0 0.0 0 0.0 14 68
322 A 331 GLY G E E BR S- 400 0 -164.4 -178.1 -177.0 -93.2 78.2 154.0 164 -0.6 0 0.0 0 0.0 0 0.0 12 70
323 A 332 PHE F E E BR - 399 0 -119.8 126.1 179.1 -168.4 17.5 165.8 399 -2.6 399 -2.3 0 0.0 325 -0.7 14 74
324 A 333 PHE F E E BR + 398 0 -111.4 84.1 -167.3 178.3 34.5 144.4 0 0.0 0 0.0 0 0.0 0 0.0 9 73
325 A 334 GLY G E E BR - 397 0 -104.0 147.7 176.9 -109.5 37.9 126.7 397 -1.3 397 -2.3 323 -0.7 0 0.0 8 73
326 A 335 VAL V E E BR - 396 0 -67.9 125.4 -177.1 -158.5 31.1 126.4 0 0.0 0 0.0 0 0.0 0 0.0 11 58
327 A 336 ALA A e > T + 0 0 -78.8 -49.3 -175.1 85.7 62.0 21.3 395 -2.2 330 -2.1 0 0.0 0 0.0 11 65
328 A 337 PRO P T T 3 TS+ 0 0 -60.3 142.5 -172.4 27.3 94.9 105.3 0 0.0 0 0.0 0 0.0 0 0.0 13 49
329 A 338 GLY G T T 3 TS+ 0 0 87.9 -14.4 178.8 126.4 88.6 79.9 362 -2.7 331 -0.5 0 0.0 0 0.0 10 43
330 A 339 THR T t < T + 0 0 -80.2 123.5 -178.6 143.7 31.1 131.4 327 -2.1 0 0.0 0 0.0 0 0.0 12 54
331 A 340 SER S t > T - 0 0 -148.2 169.2 174.4 -96.4 65.1 160.2 329 -0.5 335 -3.1 0 0.0 0 0.0 12 41
332 A 341 VAL V T T 4 TS+ 0 0 -57.7 -37.1 179.3 48.3 125.3 32.8 0 0.0 0 0.0 0 0.0 0 0.0 10 36
333 A 342 LYS K T T 4 TS+ 0 0 -72.4 -42.9 -175.0 34.9 118.8 22.6 0 0.0 0 0.0 0 0.0 0 0.0 5 33
334 A 343 THR T T T 4 TS+ 0 0 -84.6 -30.3 179.9 0.8 140.6 39.0 0 0.0 0 0.0 0 0.0 0 0.0 10 44
335 A 344 ASN N h X T + 0 0 -157.2 77.5 -176.8 167.4 63.0 118.1 331 -3.1 339 -1.8 0 0.0 0 0.0 14 52
336 A 345 PRO P H H > TS+ 0 0 -67.2 -27.8 -179.6 58.5 80.4 36.0 0 0.0 340 -2.3 0 0.0 0 0.0 10 41
337 A 346 ASN N H H > TS+ 0 0 -71.5 -34.9 174.0 48.6 105.5 27.3 0 0.0 341 -2.3 0 0.0 0 0.0 13 53
338 A 347 ALA A H H > TS+ 0 0 -65.2 -43.0 -178.3 52.0 109.8 24.3 0 0.0 342 -2.1 0 0.0 0 0.0 10 61
339 A 348 ILE I H H < TS+ 0 0 -61.5 -42.3 179.7 48.5 110.8 17.7 335 -1.8 0 0.0 0 0.0 0 0.0 11 56
340 A 349 LYS K H H < > TS+ 0 0 -61.0 -44.7 -179.6 53.4 109.3 22.1 336 -2.3 343 -1.4 0 0.0 0 0.0 9 42
341 A 350 THR T H H < > TS+ 0 0 -55.5 -40.7 -171.0 52.0 106.4 26.4 337 -2.3 344 -0.7 0 0.0 0 0.0 13 54
342 A 351 ILE I T h < 3 TS+ 0 0 -88.1 12.2 -178.6 99.9 76.6 74.3 338 -2.1 0 0.0 0 0.0 0 0.0 11 58
343 A 352 GLN Q T T < TS+ 0 0 -71.0 -18.9 -179.5 21.2 90.2 46.2 340 -1.4 64 -1.0 0 0.0 0 0.0 10 45
344 A 353 LYS K B B a < TS+ 64 0 -143.3 161.1 168.0 15.6 115.5 167.2 341 -0.7 0 0.0 0 0.0 0 0.0 9 37
345 A 354 ASN N S S S+ 0 0 52.5 40.3 -171.9 140.3 86.3 35.7 64 -2.2 0 0.0 0 0.0 0 0.0 10 51
346 A 355 THR T e - 0 0 -124.1 139.1 174.0 -148.8 45.8 158.6 0 0.0 67 -2.1 0 0.0 348 -0.6 13 60
347 A 356 ILE I E E BdS - 67 398 -104.6 128.2 177.8 -166.0 16.3 156.1 398 -2.2 398 -1.6 0 0.0 0 0.0 12 68
348 A 357 PHE F E E BdS - 68 397 -109.3 152.0 -177.5 -159.0 2.5 145.1 67 -3.1 69 -2.7 346 -0.6 0 0.0 13 72
349 A 358 THR T E E BdS - 69 396 -136.3 124.6 176.7 -9.8 67.2 167.7 396 -2.6 396 -1.9 0 0.0 0 0.0 11 71
350 A 359 ASN N S e S+ 0 0 66.6 23.5 173.9 128.9 90.2 47.8 69 -2.6 392 -2.4 0 0.0 0 0.0 14 63
351 A 360 VAL V - 0 0 -95.0 173.0 176.9 -95.7 63.1 118.9 0 0.0 0 0.0 0 0.0 0 0.0 18 62
352 A 361 ALA A E E DT - 360 0 -83.1 164.7 -177.7 -140.5 32.2 121.5 360 -2.4 360 -2.0 0 0.0 0 0.0 13 62
353 A 362 GLU E E E DTU - 359 375 -131.5 130.3 178.5 -140.8 7.2 169.3 375 -2.5 375 -2.9 0 0.0 0 0.0 13 55
354 A 363 THR T E E D U> T - 0 374 -86.5 160.5 -179.4 -105.9 31.5 118.4 358 -1.9 357 -2.4 0 0.0 0 0.0 12 45
355 A 364 SER S T e 3 TS+ 0 0 -63.3 -13.3 172.0 58.0 120.6 48.5 373 -2.1 0 0.0 0 0.0 0 0.0 9 34
356 A 365 ASP D T T 3 TS- 0 0 -96.7 19.4 177.9 -101.4 125.2 76.9 0 0.0 0 0.0 0 0.0 0 0.0 7 30
357 A 366 GLY G S t < TS+ 0 0 69.7 33.3 173.0 129.4 81.2 35.6 354 -2.4 62 -2.0 0 0.0 0 0.0 10 39
358 A 367 GLY G e - 0 0 -102.4 175.0 176.0 -110.4 56.6 116.9 0 0.0 354 -1.9 0 0.0 0 0.0 11 52
359 A 368 VAL V E E DT - 353 0 -103.2 169.3 177.1 -174.2 31.6 137.2 0 0.0 0 0.0 0 0.0 0 0.0 9 69
360 A 369 TYR Y E E DT + 352 0 -158.4 153.8 176.5 159.9 9.2 174.5 352 -2.0 352 -2.4 0 0.0 0 0.0 12 65
361 A 370 TRP W t > T - 0 0 -167.5 162.4 178.1 -66.3 48.9 169.6 0 0.0 364 -2.1 0 0.0 0 0.0 13 53
362 A 371 GLU E T T 3 TS+ 0 0 -53.4 135.8 174.3 17.5 119.7 108.4 0 0.0 329 -2.7 0 0.0 0 0.0 10 45
363 A 372 GLY G T T 3 TS+ 0 0 81.0 8.5 179.0 125.6 80.4 59.1 0 0.0 0 0.0 0 0.0 0 0.0 8 37
364 A 373 ILE I t < T - 0 0 -70.0 -22.9 174.7 -153.0 56.5 40.6 361 -2.1 0 0.0 0 0.0 0 0.0 11 44
365 A 374 ASP D + 0 0 56.2 45.9 179.1 129.4 48.1 22.8 0 0.0 0 0.0 0 0.0 0 0.0 7 29
366 A 375 GLU E - 0 0 -136.2 102.7 -177.2 -136.3 54.4 147.6 0 0.0 0 0.0 0 0.0 0 0.0 5 31
367 A 376 PRO P - 0 0 -59.9 140.8 -177.3 -116.5 26.2 104.1 0 0.0 0 0.0 0 0.0 0 0.0 4 25
368 A 377 LEU L - 0 0 -77.9 148.0 174.0 -112.1 26.7 117.9 0 0.0 0 0.0 0 0.0 0 0.0 6 29
369 A 378 ALA A t > T - 0 0 -70.9 163.8 177.1 -72.8 51.7 108.1 0 0.0 372 -1.7 0 0.0 0 0.0 5 19
370 A 379 SER S T T 3 TS+ 0 0 -56.2 132.8 178.2 13.1 120.5 110.7 0 0.0 0 0.0 0 0.0 0 0.0 4 11
371 A 380 GLY G T T 3 TS+ 0 0 83.6 -12.6 -179.3 128.6 92.3 75.2 0 0.0 0 0.0 0 0.0 0 0.0 4 17
372 A 381 VAL V t < T - 0 0 -81.3 131.4 179.6 -172.2 37.2 130.6 369 -1.7 0 0.0 0 0.0 0 0.0 9 25
373 A 382 THR T e - 0 0 -119.4 168.6 -174.6 -119.0 16.3 138.2 0 0.0 355 -2.1 0 0.0 0 0.0 9 31
374 A 383 ILE I E E DUV - 354 382 -118.9 135.2 172.9 -160.0 9.2 154.9 382 -0.6 382 -2.7 0 0.0 376 -0.5 13 42
375 A 384 THR T E E DUV - 353 381 -105.5 124.4 179.1 -132.0 28.5 161.6 353 -2.9 353 -2.5 0 0.0 0 0.0 14 42
376 A 385 SER S e > T - 0 0 -69.9 169.9 179.3 -97.9 28.0 102.5 380 -3.1 379 -2.4 374 -0.5 0 0.0 14 48
377 A 386 TRP W T T 3 TS+ 0 0 -66.0 -7.2 174.0 60.9 124.8 57.0 390 -2.6 0 0.0 0 0.0 0 0.0 13 58
378 A 387 LYS K T T 3 TS- 0 0 -99.8 10.3 178.3 -107.9 120.9 77.4 0 0.0 0 0.0 0 0.0 0 0.0 7 47
379 A 388 ASN N S t < TS+ 0 0 69.5 37.1 177.9 126.3 78.4 33.6 376 -2.4 0 0.0 0 0.0 0 0.0 6 41
380 A 389 LYS K S e S- 0 0 -125.1 148.1 176.3 -99.1 71.4 161.1 0 0.0 376 -3.1 0 0.0 0 0.0 7 32
381 A 390 GLU E E E DV - 375 0 -61.9 136.2 -169.1 -155.7 54.2 114.1 0 0.0 0 0.0 0 0.0 0 0.0 8 30
382 A 391 TRP W E E DV + 374 0 -130.3 144.0 174.2 172.8 25.9 160.3 374 -2.7 374 -0.6 0 0.0 0 0.0 10 32
383 A 392 SER S t > T - 0 0 -137.2 165.5 -179.2 -109.1 46.2 154.5 0 0.0 386 -1.6 0 0.0 0 0.0 7 29
384 A 393 SER S T T 3 TS+ 0 0 -71.4 -4.6 -177.1 67.3 113.9 55.1 0 0.0 0 0.0 0 0.0 0 0.0 7 27
385 A 394 GLU E T T 3 TS+ 0 0 -93.9 -1.7 -176.4 87.4 76.3 59.2 0 0.0 0 0.0 0 0.0 0 0.0 4 15
386 A 395 ASP D S t < TS- 0 0 -76.1 -12.1 179.9 -125.7 92.0 51.7 383 -1.6 0 0.0 0 0.0 0 0.0 6 20
387 A 396 GLY G S S S+ 0 0 77.3 17.0 175.8 80.9 80.7 45.3 0 0.0 0 0.0 0 0.0 0 0.0 5 17
388 A 397 GLU E S S S- 0 0 -150.8 149.2 -174.1 -100.1 84.9 167.6 0 0.0 0 0.0 0 0.0 0 0.0 5 30
389 A 398 PRO P - 0 0 -70.5 158.0 -178.6 -130.5 22.3 112.8 0 0.0 0 0.0 0 0.0 0 0.0 10 36
390 A 399 CYS C S S S+ 0 0 -80.1 -22.5 -178.6 43.0 94.8 37.7 0 0.0 377 -2.6 0 0.0 0 0.0 15 48
391 A 400 ALA A S S S- 0 0 -120.7 146.7 176.0 -102.6 97.7 153.2 0 0.0 0 0.0 0 0.0 0 0.0 14 51
392 A 401 HIS H t > T - 0 0 -62.2 144.5 -176.4 -120.8 35.1 112.7 350 -2.4 395 -1.9 0 0.0 0 0.0 9 49
393 A 402 PRO P T T 3 TS+ 0 0 -63.5 -18.9 -179.8 40.9 114.1 40.3 0 0.0 0 0.0 0 0.0 0 0.0 7 42
394 A 403 ASN N T T 3 TS+ 0 0 -112.0 17.4 176.0 138.0 84.4 86.7 0 0.0 0 0.0 0 0.0 0 0.0 9 51
395 A 404 SER S e < T - 0 0 -57.6 158.3 -167.7 -160.5 37.1 104.0 392 -1.9 327 -2.2 0 0.0 0 0.0 14 55
396 A 405 ARG R E E BRS - 326 349 -143.2 163.2 164.3 -138.9 25.2 153.5 349 -1.9 349 -2.6 0 0.0 0 0.0 13 67
397 A 406 PHE F E E BRS - 325 348 -117.8 158.8 -178.4 -155.9 14.3 156.1 325 -2.3 325 -1.3 0 0.0 0 0.0 14 76
398 A 407 CYS C E E BRS + 324 347 -137.0 107.1 -165.8 163.9 28.6 161.9 347 -1.6 347 -2.2 0 0.0 0 0.0 14 63
399 A 408 THR T E E BR - 323 0 -136.7 147.9 179.0 -92.4 42.0 161.0 323 -2.3 323 -2.6 0 0.0 0 0.0 15 59
400 A 409 PRO P E E BR > T - 322 0 -60.1 134.3 -174.8 -144.9 24.4 107.1 0 0.0 403 -1.3 0 0.0 0 0.0 14 58
401 A 410 ALA A G e > TS+ 0 0 -71.6 -29.4 -175.9 68.6 97.7 29.4 321 -2.1 404 -2.2 0 0.0 0 0.0 10 60
402 A 411 SER S G G 3 TS+ 0 0 -62.1 -16.9 -179.8 63.6 92.3 48.0 0 0.0 0 0.0 0 0.0 0 0.0 7 45
403 A 412 GLN Q G G < TS+ 0 0 -85.4 -5.6 -178.9 109.6 70.5 57.8 400 -1.3 0 0.0 0 0.0 0 0.0 9 43
404 A 413 CYS C g X T - 0 0 -73.8 125.0 -177.3 -140.8 68.0 124.7 401 -2.2 407 -1.9 0 0.0 0 0.0 12 52
405 A 414 PRO P T T 3 TS+ 0 0 -62.6 -16.6 178.3 40.7 101.2 49.5 0 0.0 0 0.0 0 0.0 0 0.0 7 41
406 A 415 ILE I T T 3 TS+ 0 0 -117.7 29.0 -179.6 149.8 78.0 91.2 0 0.0 298 -2.0 0 0.0 0 0.0 9 44
407 A 416 ILE I B B b < T - 298 0 -63.0 134.4 -174.3 -106.7 55.6 117.1 404 -1.9 0 0.0 0 0.0 0 0.0 12 51
408 A 417 ASP D t > T - 0 0 -66.6 144.9 -178.2 -127.3 15.4 110.3 298 -3.1 411 -2.1 0 0.0 0 0.0 10 51
409 A 418 ALA A T T 3 TS+ 0 0 -66.5 -21.0 175.8 47.1 111.1 38.3 0 0.0 0 0.0 0 0.0 0 0.0 5 37
410 A 419 ALA A T T > TS+ 0 0 -101.1 22.2 -176.6 114.4 74.2 75.9 0 0.0 413 -1.4 0 0.0 0 0.0 8 42
411 A 420 TRP W T T < TS+ 0 0 -64.7 -17.3 179.6 30.7 90.9 42.3 408 -2.1 318 -0.5 0 0.0 0 0.0 12 60
412 A 421 GLU E T T 3 TS+ 0 0 -121.9 8.0 175.8 133.4 84.4 75.2 0 0.0 0 0.0 0 0.0 0 0.0 10 51
413 A 422 SER S t X T - 0 0 -60.8 128.6 -175.1 -142.9 53.4 116.0 410 -1.4 416 -1.5 0 0.0 0 0.0 10 41
414 A 423 PRO P T T 3 TS+ 0 0 -72.7 -11.2 175.6 61.3 98.4 44.7 0 0.0 0 0.0 0 0.0 0 0.0 11 38
415 A 424 GLU E T T 3 TS- 0 0 -85.2 -13.7 -177.4 -141.8 101.3 46.2 0 0.0 0 0.0 0 0.0 0 0.0 8 38
416 A 425 GLY G t < T - 0 0 74.2 174.9 -178.2 -76.9 20.5 91.0 413 -1.5 0 0.0 0 0.0 0 0.0 11 53
417 A 426 VAL V E E CQ - 316 0 -117.2 142.2 -169.8 -111.1 42.7 154.0 316 -2.2 316 -2.7 0 0.0 0 0.0 10 58
418 A 427 PRO P E E CQ - 315 0 -79.7 121.7 -176.5 -139.4 28.4 125.4 0 0.0 270 -0.8 0 0.0 420 -0.5 10 56
419 A 428 ILE I E E Co + 270 0 -84.5 121.9 -178.9 172.3 26.4 132.7 314 -3.6 0 0.0 0 0.0 0 0.0 14 63
420 A 429 GLU E E E C* + 0 0 -102.3 -15.0 178.7 26.9 68.5 48.7 270 -2.8 493 -2.2 418 -0.5 0 0.0 12 55
421 A 430 GLY G E E Cow - 271 493 -147.4 141.5 174.5 -158.9 58.7 177.8 270 -0.9 272 -2.6 0 0.0 0 0.0 13 61
422 A 431 ILE I E E Cow - 272 494 -117.6 134.2 -175.2 -161.7 17.2 169.3 493 -2.7 495 -2.3 0 0.0 0 0.0 13 76
423 A 432 ILE I E E Cow - 273 495 -121.8 130.8 173.5 -172.7 7.2 163.6 272 -2.5 274 -2.4 0 0.0 0 0.0 12 78
424 A 433 PHE F E E Cow + 274 496 -111.5 160.0 173.2 130.1 21.4 147.7 495 -2.8 497 -3.1 0 0.0 0 0.0 15 72
425 A 434 GLY G E E C w + 0 497 175.8 175.9 176.8 179.9 20.5 166.2 274 -1.4 0 0.0 0 0.0 0 0.0 12 70
426 A 435 GLY G e - 0 0 -168.0 -163.7 -179.4 -52.3 49.2 150.4 497 -1.0 428 -0.8 0 0.0 0 0.0 15 59
427 A 436 ARG R + 0 0 -93.7 110.2 177.2 161.5 53.0 142.8 0 0.0 454 -2.5 0 0.0 0 0.0 13 52
428 A 437 ARG R - 0 0 -129.9 110.7 -177.7 -170.4 20.7 158.4 426 -0.8 0 0.0 0 0.0 0 0.0 12 53
429 A 438 PRO P S S S+ 0 0 -71.3 -21.7 179.5 33.6 72.6 40.2 0 0.0 502 -2.6 0 0.0 0 0.0 10 45
430 A 439 ALA A S S S+ 0 0 -132.2 155.8 160.3 3.8 110.3 161.3 0 0.0 432 -0.8 0 0.0 0 0.0 6 48
431 A 440 GLY G S S S+ 0 0 82.3 -29.5 -174.6 101.7 87.8 88.6 0 0.0 0 0.0 0 0.0 0 0.0 11 53
432 A 441 VAL V - 0 0 -103.8 119.9 -178.4 -128.3 67.0 149.5 430 -0.8 0 0.0 0 0.0 0 0.0 11 57
433 A 442 PRO P - 0 0 -62.9 162.1 -177.8 -102.9 26.7 94.4 0 0.0 0 0.0 0 0.0 0 0.0 12 61
434 A 443 LEU L S e S- 0 0 -53.7 -45.7 178.4 -6.6 98.5 32.0 558 -0.7 498 -2.3 0 0.0 0 0.0 12 63
435 A 444 VAL V E E CX + 497 0 -154.2 145.0 170.8 169.7 61.6 170.3 0 0.0 0 0.0 0 0.0 0 0.0 11 72
436 A 445 TYR Y E E CX - 496 0 -147.2 164.9 -176.1 -129.8 25.1 163.1 496 -2.0 496 -2.6 0 0.0 0 0.0 13 65
437 A 446 GLU E E E CXD - 495 538 -120.1 142.5 -178.8 -111.0 26.9 159.0 538 -2.2 538 -2.1 0 0.0 0 0.0 11 60
438 A 447 ALA A e - 0 0 -68.0 156.4 178.1 -132.7 17.5 101.5 494 -2.8 0 0.0 0 0.0 0 0.0 15 54
439 A 448 LEU L S S S- 0 0 -83.1 -17.9 -177.9 -14.6 79.6 49.9 0 0.0 0 0.0 0 0.0 0 0.0 8 46
440 A 449 SER S S h > TS- 0 0 -169.3 172.2 177.0 -86.4 78.7 160.5 0 0.0 444 -2.5 0 0.0 0 0.0 6 45
441 A 450 TRP W H H > TS+ 0 0 -58.1 -45.8 -177.3 48.5 127.2 25.2 0 0.0 445 -2.3 0 0.0 0 0.0 12 48
442 A 451 GLN Q H H > TS+ 0 0 -66.6 -36.6 177.1 47.9 112.2 28.1 0 0.0 446 -1.9 0 0.0 0 0.0 10 48
443 A 452 HIS H H H > TS+ 0 0 -67.1 -39.8 177.7 54.6 109.8 22.9 0 0.0 447 -2.5 0 0.0 0 0.0 11 55
444 A 453 GLY G H H X TS+ 0 0 -57.2 -44.0 178.2 50.4 106.7 25.4 440 -2.5 448 -2.3 0 0.0 0 0.0 12 54
445 A 454 VAL V H H X TS+ 0 0 -61.9 -42.4 174.8 50.2 110.1 22.2 441 -2.3 449 -2.7 0 0.0 0 0.0 12 63
446 A 455 PHE F H H X TS+ 0 0 -61.2 -40.5 178.2 55.5 106.7 29.6 442 -1.9 450 -1.9 0 0.0 0 0.0 11 69
447 A 456 VAL V H H < TS+ 0 0 -59.4 -47.4 175.7 44.9 110.7 21.2 443 -2.5 0 0.0 0 0.0 0 0.0 11 67
448 A 457 GLY G H H < > TS+ 0 0 -58.2 -46.2 -176.8 51.8 112.9 22.2 444 -2.3 463 -2.1 0 0.0 451 -1.3 10 70
449 A 458 ALA A H H < 3 TS+ 0 0 -62.4 -27.1 -169.6 52.2 108.4 37.7 445 -2.7 0 0.0 0 0.0 0 0.0 10 74
450 A 459 ALA A T h < 3 TS+ 0 0 -94.3 -1.8 -173.6 138.1 76.5 62.7 446 -1.9 0 0.0 0 0.0 0 0.0 11 75
451 A 460 MET M e < T + 0 0 -53.5 138.0 177.2 174.9 23.4 98.0 448 -1.3 461 -2.4 0 0.0 0 0.0 14 71
452 A 461 ARG R E E EY - 460 0 -138.6 150.5 -176.8 -175.2 4.4 164.8 0 0.0 0 0.0 0 0.0 0 0.0 12 57
453 A 462 SER S E E EY - 459 0 -152.2 145.6 179.9 -112.1 29.1 174.4 459 -2.8 459 -2.6 0 0.0 0 0.0 13 50
454 A 463 GLU E E E EY 458 0 -77.7 130.1 -179.9 999.9 999.9 124.8 427 -2.5 0 0.0 0 0.0 0 0.0 11 35
455!A 464 ALA A e 0 0 -113.7 999.9 999.9 999.9 999.9 104.1 457 -3.0 0 0.0 0 0.0 0 0.0 7 29
456!A 473 LYS K 0 0 999.9 55.1 -173.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 4 13
457 A 474 ILE I e - 0 0 -123.2 144.2 176.9 -152.7 999.9 153.5 0 0.0 455 -3.0 0 0.0 0 0.0 5 17
458 A 475 ILE I E E EY - 454 0 -112.1 129.6 -175.1 -175.8 24.2 157.8 0 0.0 0 0.0 0 0.0 0 0.0 8 35
459 A 476 MET M E E EY - 453 0 -124.3 153.4 171.0 -108.4 28.2 157.1 453 -2.6 453 -2.8 0 0.0 0 0.0 8 40
460 A 477 HIS H E E EY + 452 0 -72.6 139.0 172.8 169.0 34.6 123.1 0 0.0 0 0.0 0 0.0 0 0.0 9 51
461 A 478 ASP D e > T - 0 0 -149.4 75.6 -176.3 -152.2 22.7 121.4 451 -2.4 464 -2.4 0 0.0 0 0.0 13 54
462 A 479 PRO P G G > TS- 0 0 -60.2 128.9 -177.7 -13.0 79.2 107.5 0 0.0 465 -2.7 0 0.0 0 0.0 11 66
463 A 480 PHE F G G 3 TS- 0 0 55.2 21.0 -173.4 -81.2 114.3 51.3 448 -2.1 0 0.0 0 0.0 0 0.0 12 69
464 A 481 ALA A G G < TS+ 0 0 55.3 28.5 -177.0 108.1 116.1 43.2 461 -2.4 0 0.0 0 0.0 0 0.0 10 62
465 A 482 MET M g > X T + 0 0 -115.1 5.0 -176.3 117.8 28.3 73.2 462 -2.7 468 -2.6 0 0.0 469 -0.9 11 71
466 A 483 ARG R T T 4 3 TS+ 0 0 -45.5 -45.5 -177.9 35.4 86.0 31.0 0 0.0 0 0.0 0 0.0 0 0.0 12 64
467 A 484 PRO P T T 4 3 TS+ 0 0 -86.3 1.1 -166.5 51.1 121.5 62.6 0 0.0 0 0.0 0 0.0 0 0.0 7 62
468 A 485 PHE F T T 4 < T + 0 0 -124.7 5.9 -177.2 131.4 62.6 71.3 465 -2.6 0 0.0 0 0.0 0 0.0 10 70
469 A 486 PHE F t < T - 0 0 -66.2 130.7 179.2 -161.5 37.4 117.8 465 -0.9 0 0.0 0 0.0 0 0.0 14 71
470 A 487 GLY G S S S+ 0 0 -87.7 -5.1 -178.6 6.9 73.0 57.0 0 0.0 0 0.0 0 0.0 0 0.0 12 70
471 A 488 TYR Y S S S- 0 0 -157.8 -177.9 -178.6 -32.7 110.7 152.0 0 0.0 0 0.0 0 0.0 0 0.0 12 66
472 A 489 ASN N h > T - 0 0 -50.7 121.6 -179.4 -145.0 46.9 103.6 92 -1.7 476 -1.9 0 0.0 0 0.0 13 59
473 A 490 PHE F H H > TS+ 0 0 -63.2 -29.8 177.1 58.8 98.1 36.4 0 0.0 477 -2.6 0 0.0 0 0.0 12 68
474 A 491 GLY G H H > TS+ 0 0 -64.4 -38.9 -179.8 45.3 109.4 20.7 0 0.0 478 -2.5 0 0.0 0 0.0 11 57
475 A 492 LYS K H H > TS+ 0 0 -71.6 -33.4 172.7 55.0 109.8 30.7 0 0.0 479 -2.4 0 0.0 0 0.0 11 53
476 A 493 TYR Y H H X TS+ 0 0 -61.9 -41.1 175.8 49.3 108.1 25.3 472 -1.9 480 -2.4 0 0.0 0 0.0 10 63
477 A 494 LEU L H H X TS+ 0 0 -64.8 -42.1 175.7 49.3 111.0 22.9 473 -2.6 481 -2.8 0 0.0 0 0.0 12 65
478 A 495 ALA A H H X TS+ 0 0 -59.8 -41.2 178.0 53.6 108.8 26.1 474 -2.5 482 -2.5 0 0.0 0 0.0 9 51
479 A 496 HIS H H H X TS+ 0 0 -58.9 -47.8 176.5 45.4 111.2 22.7 475 -2.4 483 -0.5 0 0.0 0 0.0 9 49
480 A 497 TRP W H H < > TS+ 0 0 -62.7 -44.0 -179.4 50.8 112.6 23.1 476 -2.4 483 -1.3 0 0.0 0 0.0 8 60
481 A 498 LEU L H H < > TS+ 0 0 -59.4 -41.5 -177.4 64.5 100.3 27.6 477 -2.8 484 -1.9 0 0.0 0 0.0 11 45
482 A 499 SER S H H < > TS+ 0 0 -58.7 -18.2 178.2 80.0 82.1 44.9 478 -2.5 485 -2.2 0 0.0 0 0.0 8 42
483 A 500 MET M G h < X TS+ 0 0 -58.6 -29.8 -178.4 63.9 82.4 34.5 480 -1.3 486 -1.3 479 -0.5 0 0.0 9 47
484 A 501 ALA A G G < TS+ 0 0 -72.5 -9.4 175.7 51.8 100.2 54.4 481 -1.9 0 0.0 0 0.0 0 0.0 8 36
485 A 502 GLN Q G G < TS+ 0 0 -104.1 4.2 175.5 117.8 80.0 74.6 482 -2.2 0 0.0 0 0.0 0 0.0 6 26
486 A 503 HIS H S g X TS- 0 0 -70.4 131.2 -173.2 -100.4 81.1 125.4 483 -1.3 489 -1.9 0 0.0 0 0.0 8 30
487 A 504 PRO P T T 3 TS- 0 0 -63.3 126.6 174.9 -8.1 97.3 110.9 0 0.0 0 0.0 0 0.0 0 0.0 5 19
488 A 505 ALA A T T 3 TS- 0 0 62.8 30.8 179.2 -179.2 90.2 41.7 0 0.0 0 0.0 0 0.0 0 0.0 6 19
489 A 506 ALA A t < T - 0 0 -61.6 137.1 171.8 -148.3 26.9 109.4 486 -1.9 491 -0.9 0 0.0 0 0.0 13 32
490 A 507 LYS K B B c - 313 0 -102.5 89.1 -172.1 -157.3 25.9 143.5 312 -3.0 314 -0.6 0 0.0 0 0.0 8 38
491 A 508 LEU L - 0 0 -74.2 129.8 176.3 -119.4 13.4 120.3 489 -0.9 0 0.0 0 0.0 0 0.0 10 52
492 A 509 PRO P - 0 0 -62.2 151.1 174.6 -106.5 29.1 106.8 0 0.0 0 0.0 0 0.0 0 0.0 9 60
493 A 510 LYS K E E Cw - 421 0 -71.6 138.2 178.8 -139.8 38.2 122.0 420 -2.2 422 -2.7 0 0.0 0 0.0 11 57
494 A 511 ILE I E E Cw + 422 0 -108.5 134.7 178.7 173.6 25.1 156.4 0 0.0 438 -2.8 0 0.0 0 0.0 12 60
495 A 512 PHE F E E CwX - 423 437 -129.2 165.2 174.9 -145.9 21.0 155.8 422 -2.3 424 -2.8 0 0.0 0 0.0 14 63
496 A 513 HIS H E E CwX - 424 436 -131.5 134.9 177.4 -169.9 20.6 173.6 436 -2.6 436 -2.0 0 0.0 0 0.0 12 71
497 A 514 VAL V E E CwX - 425 435 -121.2 166.3 175.0 -167.2 17.1 146.2 424 -3.1 426 -1.0 0 0.0 0 0.0 12 72
498 A 515 ASN N e + 0 0 -148.5 105.6 178.6 172.7 10.2 144.3 434 -2.3 0 0.0 0 0.0 0 0.0 13 67
499 A 516 TRP W S S S+ 0 0 -83.8 -3.7 -161.9 65.1 76.0 56.5 0 0.0 0 0.0 0 0.0 0 0.0 10 60
500 A 517 PHE F + 0 0 -115.3 15.5 179.4 136.0 57.7 76.9 0 0.0 0 0.0 0 0.0 0 0.0 12 54
501 A 518 ARG R - 0 0 -64.9 140.4 -177.0 -155.9 38.5 114.4 0 0.0 509 -2.9 0 0.0 510 -0.5 17 48
502 A 519 LYS K B B E - 508 0 -119.2 155.1 172.9 -129.0 12.9 143.9 429 -2.6 0 0.0 0 0.0 0 0.0 11 35
503 A 520 ASP D t > T - 0 0 -85.6 -173.2 -172.1 -80.9 53.0 107.7 507 -2.4 506 -2.6 0 0.0 0 0.0 9 30
504 A 521 LYS K T T 3 TS+ 0 0 -71.3 -16.0 172.4 56.6 131.5 45.5 0 0.0 0 0.0 0 0.0 0 0.0 5 18
505 A 522 GLU E T T 3 TS- 0 0 -89.4 7.8 179.4 -110.2 119.1 69.7 0 0.0 0 0.0 0 0.0 0 0.0 5 14
506 A 523 GLY G S t < TS+ 0 0 75.6 16.3 178.0 138.3 72.7 43.2 503 -2.6 0 0.0 0 0.0 0 0.0 7 22
507 A 524 LYS K - 0 0 -96.6 145.3 -178.5 -99.3 61.7 140.5 0 0.0 503 -2.4 0 0.0 0 0.0 7 23
508 A 525 PHE F B B E - 502 0 -63.0 137.5 174.9 -152.5 19.0 111.3 0 0.0 0 0.0 0 0.0 0 0.0 9 36
509 A 526 LEU L S S S+ 0 0 -77.5 -21.3 -176.3 50.0 83.9 45.3 501 -2.9 0 0.0 0 0.0 0 0.0 12 40
510 A 527 TRP W S S S- 0 0 -126.3 133.1 -177.6 -142.5 73.2 167.7 501 -0.5 0 0.0 0 0.0 0 0.0 10 50
511 A 528 PRO P + 0 0 -65.3 -31.1 172.9 179.7 41.8 36.7 0 0.0 0 0.0 0 0.0 0 0.0 6 47
512 A 529 GLY G g > T + 0 0 71.6 -160.3 -178.1 79.3 37.7 100.3 0 0.0 515 -2.1 0 0.0 0 0.0 7 57
513 A 530 PHE F G G > TS+ 0 0 51.9 -127.2 -177.9 3.6 116.3 107.0 0 0.0 516 -2.5 0 0.0 0 0.0 10 47
514 A 531 GLY G G G > TS+ 0 0 -58.9 -26.1 177.0 66.7 127.3 41.2 0 0.0 290 -1.8 0 0.0 517 -1.6 11 47
515 A 532 GLU E G G X TS+ 0 0 -69.0 -17.2 173.8 81.4 78.5 48.7 512 -2.1 518 -2.1 0 0.0 0 0.0 11 50
516 A 533 ASN N G h > X TS+ 0 0 -60.9 -16.1 170.8 82.3 71.4 47.4 513 -2.5 520 -1.9 0 0.0 519 -0.7 11 63
517 A 534 SER S H H > < TS+ 0 0 -53.4 -28.7 177.5 61.6 82.3 35.6 514 -1.6 521 -2.1 0 0.0 0 0.0 10 59
518 A 535 ARG R H H > < TS+ 0 0 -66.8 -36.4 177.7 46.5 104.2 30.2 515 -2.1 522 -1.6 0 0.0 0 0.0 11 52
519 A 536 VAL V H H > < TS+ 0 0 -69.3 -41.9 179.5 52.8 110.6 26.2 516 -0.7 523 -2.0 0 0.0 0 0.0 10 69
520 A 537 LEU L H H X TS+ 0 0 -61.0 -37.6 -179.7 55.2 105.3 31.8 516 -1.9 524 -2.8 0 0.0 0 0.0 8 71
521 A 538 GLU E H H X TS+ 0 0 -61.5 -44.9 -179.0 50.7 106.8 21.4 517 -2.1 525 -2.5 0 0.0 0 0.0 9 62
522 A 539 TRP W H H X TS+ 0 0 -59.3 -45.6 178.9 44.7 112.9 22.7 518 -1.6 526 -1.8 0 0.0 0 0.0 11 52
523 A 540 MET M H H X TS+ 0 0 -61.8 -44.1 -179.2 56.1 110.3 26.5 519 -2.0 527 -2.9 0 0.0 0 0.0 10 58
524 A 541 PHE F H H X TS+ 0 0 -56.9 -50.7 -179.7 41.5 111.8 19.7 520 -2.8 528 -1.4 0 0.0 0 0.0 9 54
525 A 542 ASN N H H < TS+ 0 0 -71.8 -26.0 175.5 55.8 111.4 34.8 521 -2.5 0 0.0 0 0.0 0 0.0 8 42
526 A 543 ARG R H H < > TS+ 0 0 -66.6 -42.3 176.3 54.8 104.2 22.1 522 -1.8 529 -1.8 0 0.0 0 0.0 8 46
527 A 544 ILE I H H < 3 TS+ 0 0 -55.8 -36.0 179.6 49.0 108.8 29.8 523 -2.9 0 0.0 0 0.0 0 0.0 9 44
528 A 545 ASP D T h < 3 T 0 0 -87.7 5.0 175.6 999.9 999.9 70.6 524 -1.4 0 0.0 0 0.0 0 0.0 5 30
529!A 546 GLY G t < T 0 0 88.9 999.9 999.9 999.9 999.9 54.9 526 -1.8 0 0.0 0 0.0 0 0.0 5 23
530!A 549 SER S e 0 0 999.9 -143.0 -176.9 999.9 999.9 999.9 0 0.0 541 -1.3 0 0.0 0 0.0 7 32
531 A 550 THR T E E FZ - 540 0 -109.2 151.8 166.3 -159.4 999.9 138.6 0 0.0 0 0.0 0 0.0 0 0.0 7 35
532 A 551 LYS K E E FZ - 539 0 -115.7 121.0 178.2 -127.5 31.7 169.1 539 -2.7 539 -2.3 0 0.0 0 0.0 9 32
533 A 552 LEU L E E FZ + 538 0 -69.0 139.5 176.4 163.8 35.6 115.2 0 0.0 0 0.0 0 0.0 0 0.0 7 30
534 A 553 THR T E E FZ > T - 537 0 -144.2 166.6 -178.4 -101.8 52.3 155.9 537 -1.1 537 -1.0 0 0.0 0 0.0 7 42
535 A 554 PRO P T T 3 TS+ 0 0 -67.4 -19.5 -177.6 49.4 121.1 39.8 0 0.0 0 0.0 0 0.0 0 0.0 7 47
536 A 555 ILE I T T 3 TS- 0 0 -95.0 -2.1 -170.5 -73.7 126.9 52.6 0 0.0 0 0.0 0 0.0 0 0.0 8 63
537 A 556 GLY G E E FZ < TS- 534 0 138.5 -176.7 175.4 -41.6 70.8 158.0 534 -1.0 534 -1.1 0 0.0 0 0.0 10 56
538 A 557 TYR Y E E FZD - 533 437 -83.4 141.5 167.9 -172.2 52.0 136.5 437 -2.1 437 -2.2 0 0.0 0 0.0 12 46
539 A 558 ILE I E E FZ - 532 0 -117.4 172.2 175.9 -73.5 41.4 140.3 532 -2.3 532 -2.7 0 0.0 0 0.0 12 49
540 A 559 PRO P E E FZ - 531 0 -62.7 142.3 171.6 -113.1 51.9 115.3 0 0.0 0 0.0 0 0.0 0 0.0 13 47
541 A 560 LYS K e > T - 0 0 -65.1 156.9 -179.4 -68.5 55.2 105.5 530 -1.3 544 -2.6 0 0.0 0 0.0 9 33
542 A 561 GLU E T T 3 TS+ 0 0 -53.6 134.1 -176.7 4.3 123.2 107.4 0 0.0 0 0.0 0 0.0 0 0.0 6 28
543 A 562 ASP D T T 3 TS+ 0 0 65.0 5.5 -177.6 113.8 97.2 62.9 0 0.0 0 0.0 0 0.0 0 0.0 6 24
544 A 563 ALA A t < T + 0 0 -77.3 -26.0 -177.1 81.6 55.4 36.4 541 -2.6 0 0.0 0 0.0 0 0.0 8 32
545 A 564 LEU L S S S- 0 0 -82.8 136.2 -175.2 -119.4 89.1 131.2 0 0.0 547 -0.7 0 0.0 0 0.0 10 45
546 A 565 ASN N + 0 0 -82.0 110.2 -178.2 164.1 41.5 132.1 0 0.0 0 0.0 0 0.0 0 0.0 6 42
547 A 566 LEU L t > T + 0 0 -108.6 6.6 179.7 136.9 24.7 72.7 545 -0.7 550 -2.6 0 0.0 0 0.0 6 35
548 A 567 LYS K T T 3 TS+ 0 0 -57.8 125.9 -178.3 21.2 73.6 109.1 0 0.0 0 0.0 0 0.0 0 0.0 4 26
549 A 568 GLY G T T 3 TS+ 0 0 99.4 -15.2 -179.7 110.1 100.3 77.6 0 0.0 0 0.0 0 0.0 0 0.0 4 21
550 A 569 LEU L t < T - 0 0 -91.7 159.0 169.8 -124.0 66.0 125.8 547 -2.6 0 0.0 0 0.0 0 0.0 6 26
551 A 570 GLY G - 0 0 -73.1 -161.8 -177.0 -42.2 67.9 90.9 0 0.0 0 0.0 0 0.0 0 0.0 4 18
552 A 571 HIS H - 0 0 -71.3 138.9 175.0 -168.7 57.3 112.5 0 0.0 0 0.0 0 0.0 0 0.0 4 22
553 A 572 ILE I - 0 0 -123.6 136.1 174.3 -130.7 25.6 171.7 0 0.0 555 -1.8 0 0.0 0 0.0 7 35
554 A 573 ASN N h > T + 0 0 -82.9 82.8 -174.6 172.8 35.0 125.4 0 0.0 558 -2.2 0 0.0 0 0.0 7 34
555 A 574 MET M H H > TS+ 0 0 -61.4 -33.3 -177.0 57.9 70.4 33.8 553 -1.8 559 -2.3 0 0.0 0 0.0 6 41
556 A 575 MET M H H 4 TS+ 0 0 -67.7 -46.0 177.7 37.8 112.5 21.0 0 0.0 0 0.0 0 0.0 0 0.0 6 31
557 A 576 GLU E H H 4 > TS+ 0 0 -69.7 -34.7 -174.2 56.0 115.6 29.6 0 0.0 560 -0.5 0 0.0 0 0.0 8 36
558 A 577 LEU L H H < 3 TS+ 0 0 -68.7 -35.4 179.4 33.5 117.1 31.9 554 -2.2 434 -0.7 0 0.0 0 0.0 11 46
559 A 578 PHE F T h < 3 TS+ 0 0 -102.8 7.5 178.8 135.1 88.5 66.5 555 -2.3 0 0.0 0 0.0 0 0.0 10 49
560 A 579 SER S t < T - 0 0 -55.4 129.4 177.3 -167.9 34.7 105.8 557 -0.5 562 -0.5 0 0.0 0 0.0 9 44
561 A 580 ILE I - 0 0 -124.4 105.6 -176.9 -162.3 9.2 161.3 0 0.0 0 0.0 0 0.0 0 0.0 9 47
562 A 581 SER S h > T - 0 0 -92.8 136.5 179.9 -146.3 18.9 136.0 560 -0.5 566 -2.5 0 0.0 0 0.0 7 31
563 A 582 LYS K H H > TS+ 0 0 -64.6 -41.9 -179.5 53.4 102.5 21.0 0 0.0 567 -2.7 0 0.0 0 0.0 9 30
564 A 583 GLU E H H > TS+ 0 0 -57.1 -48.9 -177.7 44.2 112.1 16.7 0 0.0 568 -2.1 0 0.0 0 0.0 6 25
565 A 584 PHE F H H > TS+ 0 0 -62.9 -46.6 -173.8 45.6 116.3 21.6 0 0.0 569 -2.5 0 0.0 0 0.0 9 33
566 A 585 TRP W H H X TS+ 0 0 -73.3 -27.0 174.9 57.6 107.2 35.5 562 -2.5 570 -3.2 0 0.0 0 0.0 11 41
567 A 586 ASP D H H X TS+ 0 0 -62.2 -47.2 179.4 42.2 113.3 18.6 563 -2.7 571 -1.7 0 0.0 0 0.0 10 32
568 A 587 LYS K H H X TS+ 0 0 -64.2 -39.3 -177.1 54.5 113.7 27.1 564 -2.1 572 -2.3 0 0.0 0 0.0 8 32
569 A 588 GLU E H H X TS+ 0 0 -61.1 -50.9 -171.8 42.5 109.8 18.5 565 -2.5 573 -2.4 0 0.0 0 0.0 8 44
570 A 589 VAL V H H X TS+ 0 0 -72.7 -29.0 177.1 56.7 111.0 30.0 566 -3.2 574 -2.9 0 0.0 0 0.0 11 47
571 A 590 GLU E H H X TS+ 0 0 -62.6 -41.4 177.2 45.4 110.5 21.6 567 -1.7 575 -2.3 0 0.0 0 0.0 8 33
572 A 591 ASP D H H X TS+ 0 0 -66.6 -45.1 -178.3 48.8 113.6 24.2 568 -2.3 576 -2.6 0 0.0 0 0.0 8 37
573 A 592 ILE I H H X TS+ 0 0 -63.8 -42.2 179.2 50.0 111.6 23.1 569 -2.4 577 -2.7 0 0.0 0 0.0 10 47
574 A 593 GLU E H H X TS+ 0 0 -58.1 -51.2 -175.3 47.0 111.8 15.5 570 -2.9 578 -3.1 0 0.0 0 0.0 9 47
575 A 594 LYS K H H X TS+ 0 0 -60.0 -49.7 178.4 48.1 113.8 22.0 571 -2.3 579 -2.3 0 0.0 0 0.0 8 39
576 A 595 TYR Y H H X TS+ 0 0 -56.9 -52.3 -177.8 41.4 116.1 15.9 572 -2.6 580 -3.0 0 0.0 0 0.0 9 47
577 A 596 LEU L H H X >TS+ 0 0 -65.5 -44.4 -178.0 45.6 117.4 23.8 573 -2.7 581 -2.0 0 0.0 582 -0.9 11 58
578 A 597 VAL V H H X 5TS+ 0 0 -66.2 -37.8 -178.4 42.1 119.5 21.6 574 -3.1 582 -0.9 0 0.0 0 0.0 10 44
579 A 598 ASP D H H < 5TS+ 0 0 -72.3 -49.1 -171.5 35.0 122.7 17.2 575 -2.3 98 -3.0 0 0.0 0 0.0 10 36
580 A 599 GLN Q H H < 5TS+ 0 0 -81.8 -31.0 -178.4 32.7 128.9 37.6 576 -3.0 0 0.0 0 0.0 0 0.0 14 47
581 A 600 VAL V H H < >5TS+ 0 0 -96.6 -35.5 168.3 154.2 83.9 37.9 577 -2.0 584 -2.3 0 0.0 0 0.0 14 52
582 A 601 ASN N G h < > > T - 0 0 -62.3 145.9 -176.5 -124.6 12.9 102.5 0 0.0 590 -1.7 0 0.0 589 -1.1 10 40
587 A 606 CYS C H H > 3 TS+ 0 0 -61.2 -34.0 -178.7 63.4 109.1 31.6 0 0.0 591 -2.3 0 0.0 0 0.0 6 32
588 A 607 GLU E H H > 3 TS+ 0 0 -58.4 -35.6 -178.5 49.1 102.7 26.4 0 0.0 592 -1.7 0 0.0 0 0.0 8 42
589 A 608 ILE I H H > < TS+ 0 0 -72.1 -36.5 174.2 55.0 107.5 22.2 586 -1.1 593 -2.4 0 0.0 0 0.0 12 51
590 A 609 GLU E H H X TS+ 0 0 -54.1 -47.6 178.6 51.2 106.8 20.6 586 -1.7 594 -2.4 0 0.0 0 0.0 9 41
591 A 610 ARG R H H X TS+ 0 0 -58.1 -39.4 179.0 51.2 109.0 29.2 587 -2.3 595 -2.7 0 0.0 0 0.0 8 33
592 A 611 GLU E H H X TS+ 0 0 -69.6 -38.2 175.4 52.5 107.0 30.2 588 -1.7 596 -2.2 0 0.0 0 0.0 11 42
593 A 612 ILE I H H X TS+ 0 0 -57.4 -48.8 -174.6 41.8 115.4 15.1 589 -2.4 597 -2.2 0 0.0 0 0.0 12 49
594 A 613 LEU L H H X TS+ 0 0 -67.4 -43.1 178.3 55.3 111.2 22.1 590 -2.4 598 -3.1 0 0.0 0 0.0 8 37
595 A 614 ALA A H H X TS+ 0 0 -57.8 -39.2 177.4 47.8 109.2 29.7 591 -2.7 599 -2.7 0 0.0 0 0.0 8 38
596 A 615 LEU L H H X TS+ 0 0 -69.0 -45.6 175.9 49.4 111.5 22.4 592 -2.2 600 -2.8 0 0.0 0 0.0 11 49
597 A 616 LYS K H H X TS+ 0 0 -55.2 -40.8 -180.0 50.5 112.1 20.7 593 -2.2 601 -1.9 0 0.0 0 0.0 10 37
598 A 617 GLN Q H H X TS+ 0 0 -63.5 -51.4 176.8 47.0 111.5 13.3 594 -3.1 602 -1.1 0 0.0 0 0.0 8 27
599 A 618 ARG R H H < > TS+ 0 0 -57.1 -40.9 -179.8 49.7 112.2 27.1 595 -2.7 602 -0.6 0 0.0 0 0.0 10 32
600 A 619 ILE I H H < > TS+ 0 0 -68.2 -30.4 -177.6 58.9 104.4 35.3 596 -2.8 603 -1.3 0 0.0 0 0.0 11 33
601 A 620 SER S H H < 3 TS+ 0 0 -69.9 -21.1 -177.3 62.3 97.9 41.9 597 -1.9 0 0.0 0 0.0 0 0.0 7 24
602 A 621 GLN Q T h < < T 0 0 -84.2 -5.7 179.1 999.9 999.9 55.8 598 -1.1 0 0.0 599 -0.6 0 0.0 5 20
603 A 622 MET M t < T 0 0 -85.6 999.9 999.9 999.9 999.9 43.5 600 -1.3 0 0.0 0 0.0 0 0.0 5 23
1khbA.pdb
1KHB LYASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand GGGGEEES GGGS HHHHHHHHHHHHHH SEEEE HHHHHHHHHHHHHTTS EE TTSBS EEE TTSSS GGGEEEE SSHHHHS SSS Kabs/Sand
chirality ++++++---+++--+++++++++++++---+------+-+++++++++++++-++----++--+-------++++---++++--+-+-+++-----++- chirality
bends SSS SS SSSS SSSSSSSSSSSSSS S SSSSSSSSSSSSSSSS SSSSS SSSSS SSS SSSSSSS SSS bends
turns TTTTTT TTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTT TTTT TTTT TTTTT TTTTTT turns
5-turns >5555< 5-turns
3-turns >>><<< >>3<<>33< >33< >33< >33< >>3<< >>3<< 3-turns
bridge-2 bbbb ddd ff bridge-2
bridge-1 a*a aa CC a CC eee bridge-1
sheets AAA AAAA BB BBB AAAA sheets
4-turns >444< >>>>XXXXXXXX<<<< >>>>XXXXXXX<<<< >>44<< 4-turns
summary gGGGeEEESgGGGghHHHHHHHHHHHHHHh SEEEEe hHHHHHHHHHHHHHhTt EEeTTtBSeEEE tTTtSS gGGeEEEEeShHHHHh SSS summary
sequence NLSAKVVQGSLDSLPQAVREFLENNAELCQPDHIHICDGSEEENGRLLGQMEEEGILRRLKKYDNCWLALTDPRDVARIESKTVIVTQEQRDTVPIPKTG sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand SS EE HHHHHHHHHHHSTTTTTTSEEEEEEEEESSSS TT EEEEEEES HHHHHHHHHHSEESHHHHHHHTT EEEEEE S SS SS STT Kabs/Sand
chirality --+------++++++++++++-+++++------+--+--++-++--+---+-+-++++++++++--+-+++++++-+------++--+--+--+-----+ chirality
bends SS SSSSSSSSSSSSSS SSSS SSSSS SS S SSSSSSSSSSS SSSSSSSSSS S SS SS SSS bends
turns TTTTTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTT TTTTTTTTTTT TTT turns
5-turns 5-turns
3-turns >33<>3><><3< >33< >33< >33< >33< >33 3-turns
bridge-2 GGGGGGG iiii jjjjj bridge-2
bridge-1 ff bbbb HH GGGGGGG HH iiii bridge-1
sheets AA AAAAAAAAA AAAAAAA AA AAAAAA sheets
4-turns >>>>XXXXX<<<< >>>>XXXX<<<< >>>>X<<<< 4-turns
summary SS eEEhHHHHHHHHHHHhTTTTTTeEEEEEEEEESSSStTTtEEEEEEEShHHHHHHHHHHhEEhHHHHHHHhTt EEEEEE S SS SS tTT summary
sequence LSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLSKIGIELTDSPYVVASMRIMTRMGTPVLEALGDGEFVKCLHSVGCPLPLQKPLVNN sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand GGG EEEEEGGGTEEEEES SHHHH TIIIIIIIHHHHHHHHHHT EEES EEEEEE TTS EEEEEEE TTS HHHHHT STT EEEEEE Kabs/Sand
chirality -+-+++++----+++-+----++-+-++++-+++++++++++++++++-+--+-+--+-----+-+-------+--++-+++++++---+-++----+-- chirality
bends SSS SSS S SSSSS SSSSSSSSSSSSSSSSSS S SSS SSS SSSSSS SSS S bends
turns T TTTTT TTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTT TTTT turns
5-turns >5555< >>>>>X<<<<< >5555< 5-turns
3-turns < >>3<< >>3<< >33< >33< >33< >33< >33< >33< 3-turns
bridge-2 KKKKK KKKKK NNNNN ooooo b bridge-2
bridge-1 eee jjjjj LLL MMMMMM MMMMMM NNNN*N bridge-1
sheets AAAAA AAAAA CCC CCCCCC CCCCCCC CCCCCC sheets
4-turns >>44<< >444X>>>XXXX<<<< >>>4<<< 4-turns
summary t gGGGgEEEEEGGGeEEEEEe hHHHHhiIIIIIIhHHHHHHHHHHhtEEES EEEEEEeTTteEEEEEEE tTTthHHHHHht tTTtEEEEEE summary
sequence WPCNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRMASRLAKEEGWLAEHMLVLGITNPEGEKKYLAAAFPSACGKTNLAMMNPSLPGWKVECVG sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand SS EEEEE TTSBEEEE SEEEEE TT TTT HHHHHHTTBS EEES EEETTS EE TT TT EE TTSSEE TTSSS SS TT EEEEE Kabs/Sand
chirality ++---+---+-+------+-+--+--++++-++++++++++++++----+----+-+--+-++-+----++-----+-+--+-++-+--+--++---+-- chirality
bends SS SSS SS SS SSS SSSSSSSSSS S SSS SS SS SSSS SSSSS SS SS bends
turns TTTT TTTTTTTTTTTTTTTTTT TTTT TTTT TTTT TTTT TTTT TTTT T turns
5-turns 5-turns
3-turns >33< >33< >>3<< >33< >33< >33< >33< >33< >33< > 3-turns
bridge-2 PPPP QQ SSS UU VV SSS bridge-2
bridge-1 LLL cPPPP RRRRR a ddd TT TT UU VV RRRRR bridge-1
sheets CCCCC CCCC BBBBB BBB DDD DD DD DD BBBBB sheets
4-turns >444X>>><<<< 4-turns
summary SS EEEEEeTTteEEEE eEEEEEeTTttTTThHHHHHHhTBSeEEEe EEEeTteEEtTTt tTTteEEeTTteEEtTTtSS SStTTeEEEEE summary
sequence DDIAWMKFDAQGHLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLASGVTITSWKNKEWSSEDGEPCAHPNSRFCTP sequence
310 320 330 340 350 360 370 380 390 400
author author
Kabs/Sand GGG TTB TTTT TT EEEEEEEEE SSS SEEE SSHHHHHHHHHT EEE EEE GGG TTT SS HHHHHHHHHHGGGSTT B EEEEE S Kabs/Sand
chirality +++-++--++++-+----++---++-+-+++---+-----+++++++++++-- ---+---+++++-+--+++++++++++++--------+---+++ chirality
bends SSS SS SSSS SS SSS S SSSSSSSSSSSS SSS SS SS SSSSSSSSSSSSSSSS S bends
turns TTTTTTTTTTTTTTTT TTTTTTTTTTTT TTTTTTTTT TTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33><3X33< >33< >>3>>X<>>>XXX<<<< >444< >>>>XXXX<<<< 4-turns
summary eGGgTTBtTTTTtTTtEEEEEEEEEe SSS eEEEeShHHHHHHHHHheEEEe eEEEeGGGgTTTtSShHHHHHHHHHHhGGgTTtB EEEEEeS summary
sequence ASQCPIIDAAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEAKIIMHDPFAMRPFFGYNFGKYLAHWLSMAQHPAAKLPKIFHVNWF sequence
410 420 430 440 450 460 470 480 490 500
author author
Kabs/Sand B TTS BSS GGGGHHHHHHHHHHHT EEEETTEEEE TT S TT HHHHT HHHHHHHHHHHHHHHHHHHGGG HHHHHHHHHHHHHH Kabs/Sand
chirality ---+-+--+-+++++++++++++++++ --+-+------+++-++++----++++++---++++++++++++++++++++++--++++++++++++++ chirality
bends SSS SS SSSSSSSSSSSSSSS SSS SS S SS SSSSS SSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSS bends
turns TTTT TTTTTTTTTTTTTTTTTT TTTT TTTT TTTT TTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >>>XX<<< >33< >33< >33< >33< >33< >>3<<>33< >> 3-turns
bridge-2 D bridge-2
bridge-1 E E ZZZZ ZZZZ bridge-1
sheets FFFF FFFF sheets
4-turns >>>>XXXXX<<<< >>44<< >>>>XXXXXXXXXXXXX<<<< >>>>XXXXXXXXX<< 4-turns
summary BtTTt BSS gGGGhHHHHHHHHHHHhteEEEETTEEEEeTTtS tTTt hHHHHht hHHHHHHHHHHHHHHHHHHHhGGghHHHHHHHHHHHHHH summary
sequence RKDKEGKFLWPGFGENSRVLEWMFNRIDGSTKLTPIGYIPKEDALNLKGLGHINMMELFSISKEFWDKEVEDIEKYLVDQVNADLPCEIEREILALKQRI sequence
510 520 530 540 550 560 570 580 590 600
author author
Kabs/Sand HT Kabs/Sand
chirality + chirality
bends S bends
turns TTT turns
5-turns 5-turns
3-turns 3<< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns << 4-turns
summary Hht summary
sequence SQM sequence
Messages
chain break between 455(A 464 ) and 456(A 473 )
chain break between 529(A 546 ) and 530(A 549 )