Secondary structure calculation program - copyright by David Keith Smith, 1989
1hizA.pdb
1HIZ GLYCOSIDASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 375
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 6 SER S t > > T 0 0 999.9 -97.8 -179.8 999.9 999.9 999.9 0 0.0 4 -1.7 0 0.0 5 -0.9 4 22
2 A 7 TYR Y T T 4 3 T + 0 0 -63.1 -13.7 179.8 65.9 999.9 49.3 0 0.0 0 0.0 0 0.0 0 0.0 8 34
3 A 8 ALA A T T 4 3 TS+ 0 0 -79.5 -24.1 -179.8 44.2 103.0 41.9 0 0.0 0 0.0 0 0.0 0 0.0 8 32
4 A 9 LYS K T T 4 < TS+ 0 0 -94.2 -14.3 180.0 115.4 88.3 54.1 1 -1.7 0 0.0 0 0.0 0 0.0 5 22
5 A 10 LYS K S t < TS- 0 0 -56.2 148.9 -179.7 -97.6 75.3 100.4 1 -0.9 0 0.0 0 0.0 0 0.0 8 30
6 A 11 PRO P - 0 0 -71.8 145.1 178.9 -121.7 23.1 112.3 0 0.0 8 -1.9 0 0.0 0 0.0 4 31
7 A 12 HIS H + 0 0 -84.8 65.9 179.9 173.0 50.0 117.2 0 0.0 0 0.0 0 0.0 0 0.0 8 34
8 A 13 ILE I - 0 0 -69.0 167.5 179.0 -75.8 43.6 98.9 6 -1.9 364 -2.7 0 0.0 0 0.0 7 28
9 A 14 SER S B B > A > T - 363 0 -65.1 137.9 -179.7 -146.4 33.1 114.8 0 0.0 12 -0.5 0 0.0 13 -0.5 9 35
10 A 15 ALA A T T 4 3 TS+ 0 0 -77.5 -22.7 -178.4 80.9 88.2 41.4 362 -3.3 0 0.0 0 0.0 0 0.0 10 44
11 A 16 LEU L T T 4 3 TS+ 0 0 -53.2 -34.1 -179.2 19.6 110.2 36.9 362 -0.7 0 0.0 0 0.0 0 0.0 10 35
12 A 17 ASN N T T 4 < TS+ 0 0 -117.8 -0.8 -179.2 120.8 97.9 66.3 9 -0.5 0 0.0 0 0.0 0 0.0 7 32
13 A 18 ALA A S t < TS- 0 0 -61.3 162.4 179.7 -65.5 81.5 95.2 9 -0.5 0 0.0 0 0.0 0 0.0 8 40
14 A 19 PRO P - 0 0 -52.0 131.6 -178.3 -97.3 68.1 105.0 0 0.0 0 0.0 0 0.0 0 0.0 5 41
15 A 20 GLN Q h > T - 0 0 -59.7 123.9 -179.8 -153.3 25.8 108.0 0 0.0 19 -1.5 0 0.0 0 0.0 10 41
16 A 21 LEU L H H > TS+ 0 0 -62.3 -48.8 -179.3 49.5 94.4 22.6 0 0.0 20 -1.0 0 0.0 0 0.0 11 56
17 A 22 ASP D H H 4 TS+ 0 0 -62.2 -36.0 179.8 54.2 107.8 30.7 47 -1.4 0 0.0 0 0.0 0 0.0 11 50
18 A 23 GLN Q H H 4 > TS+ 0 0 -66.2 -36.8 179.1 60.4 100.7 28.8 0 0.0 21 -1.6 0 0.0 0 0.0 7 33
19 A 24 ARG R H H < 3 TS+ 0 0 -58.6 -32.3 -178.4 38.6 112.8 33.7 15 -1.5 0 0.0 0 0.0 0 0.0 7 34
20 A 25 TYR Y T h X > TS+ 0 0 -107.8 20.3 178.8 142.4 81.7 81.4 16 -1.0 24 -2.1 0 0.0 23 -2.1 10 44
21 A 26 LYS K T T 4 < TS+ 0 0 -59.7 140.0 -179.8 18.8 74.0 109.1 18 -1.6 0 0.0 0 0.0 0 0.0 8 35
22 A 27 ASN N T T 4 3 TS+ 0 0 76.9 -1.3 178.7 65.7 121.0 63.9 0 0.0 0 0.0 0 0.0 0 0.0 4 25
23 A 28 GLU E T T 4 < TS- 0 0 -112.6 -51.5 178.0 -43.9 116.4 43.6 20 -2.1 0 0.0 0 0.0 0 0.0 10 36
24 A 29 PHE F t < T - 0 0 -177.3 151.7 179.4 -95.2 58.0 155.3 20 -2.1 0 0.0 0 0.0 0 0.0 11 48
25 A 30 THR T E E Aa - 308 0 -71.7 160.5 178.9 -134.9 31.6 108.2 307 -2.0 309 -2.2 0 0.0 27 -0.5 14 54
26 A 31 ILE I E E Aa + 309 0 -120.1 119.5 -178.1 178.6 32.2 169.7 0 0.0 49 -2.2 0 0.0 50 -0.7 15 62
27 A 32 GLY G E E Aab - 310 50 -121.2 175.3 179.8 -153.9 19.2 132.1 309 -2.4 311 -2.8 25 -0.5 0 0.0 13 70
28 A 33 ALA A E E Aab - 311 51 -147.8 144.9 178.4 -122.2 21.4 175.8 50 -1.3 52 -1.8 0 0.0 0 0.0 14 69
29 A 34 ALA A E E A b - 0 52 -84.8 139.7 -178.5 -165.6 38.6 133.3 311 -1.7 0 0.0 0 0.0 0 0.0 14 70
30 A 35 VAL V E E A b - 0 53 -134.9 155.0 178.1 -147.6 21.9 160.1 52 -2.6 54 -2.1 0 0.0 0 0.0 13 62
31 A 36 GLU E g > > T - 0 0 -113.1 141.6 180.0 -116.4 33.8 155.1 0 0.0 34 -2.0 0 0.0 35 -0.6 10 50
32 A 37 PRO P G G 4 > TS+ 0 0 -44.7 -43.3 -178.3 62.0 113.1 31.2 0 0.0 35 -1.8 0 0.0 0 0.0 9 38
33 A 38 TYR Y G G 4 > TS+ 0 0 -57.0 -29.6 -179.4 61.9 95.4 37.2 0 0.0 36 -1.2 0 0.0 0 0.0 6 33
34 A 39 GLN Q G G 4 X TS+ 0 0 -69.5 -23.8 179.4 64.8 91.7 40.8 31 -2.0 37 -1.6 0 0.0 0 0.0 9 41
35 A 40 LEU L G G < < TS+ 0 0 -72.8 -13.2 178.8 50.4 101.8 50.3 32 -1.8 0 0.0 31 -0.6 0 0.0 10 43
36 A 41 GLN Q G G < TS+ 0 0 -106.7 17.3 -179.4 100.5 92.4 84.0 33 -1.2 38 -0.6 0 0.0 0 0.0 7 22
37 A 42 ASN N h > < T - 0 0 -110.4 116.0 -179.5 -148.6 66.5 158.0 34 -1.6 41 -2.8 0 0.0 0 0.0 8 28
38 A 43 GLU E H H > TS+ 0 0 -44.9 -56.3 -178.5 37.6 96.9 25.8 36 -0.6 42 -1.9 0 0.0 0 0.0 7 27
39 A 44 LYS K H H > TS+ 0 0 -70.4 -40.6 179.3 52.5 114.0 28.0 0 0.0 43 -2.7 0 0.0 0 0.0 8 36
40 A 45 ASP D H H > TS+ 0 0 -61.6 -42.5 179.5 50.0 110.9 21.6 0 0.0 44 -2.5 0 0.0 0 0.0 10 48
41 A 46 VAL V H H X TS+ 0 0 -59.8 -46.7 179.2 48.6 110.8 21.5 37 -2.8 45 -2.5 0 0.0 0 0.0 11 45
42 A 47 GLN Q H H X TS+ 0 0 -59.2 -44.1 179.6 51.6 110.8 24.6 38 -1.9 46 -2.3 0 0.0 0 0.0 9 42
43 A 48 MET M H H X >TS+ 0 0 -59.3 -45.4 -179.8 48.4 110.5 23.3 39 -2.7 47 -2.8 0 0.0 48 -0.6 12 57
44 A 49 LEU L H H X 5TS+ 0 0 -61.6 -49.0 -179.9 43.9 114.6 20.5 40 -2.5 48 -1.3 0 0.0 0 0.0 11 61
45 A 50 LYS K H H < 5TS+ 0 0 -65.3 -32.7 -177.9 47.6 118.6 33.0 41 -2.5 0 0.0 0 0.0 0 0.0 9 47
46 A 51 ARG R H H < 5TS+ 0 0 -76.1 -52.8 -175.8 11.0 127.5 18.4 42 -2.3 0 0.0 0 0.0 0 0.0 10 47
47 A 52 HIS H H H < 5TS+ 0 0 -106.0 -19.7 -175.8 72.6 108.9 46.7 43 -2.8 17 -1.4 0 0.0 0 0.0 11 54
48 A 53 PHE F h < TS+ 0 0 -146.5 -30.3 -176.0 82.2 113.5 52.7 0 0.0 58 -1.4 0 0.0 0 0.0 8 51
56 A 61 VAL V T T 3 TS+ 0 0 -71.3 1.3 178.0 52.5 93.8 64.1 0 0.0 0 0.0 0 0.0 0 0.0 10 46
57 A 62 MET M T T 3 TS+ 0 0 -114.5 3.1 178.9 112.2 80.5 67.1 0 0.0 0 0.0 0 0.0 0 0.0 12 55
58 A 63 LYS K S h > X TS- 0 0 -71.7 157.7 -179.4 -98.0 84.7 110.4 55 -1.4 62 -1.7 0 0.0 61 -1.2 12 51
59 A 64 PRO P H H > 3 TS+ 0 0 -43.2 -52.2 -178.2 48.4 121.7 31.4 0 0.0 63 -2.7 0 0.0 0 0.0 14 54
60 A 65 ILE I H H 4 3 TS+ 0 0 -66.7 -22.5 178.9 52.3 111.6 38.0 0 0.0 0 0.0 0 0.0 0 0.0 9 41
61 A 66 SER S H H 4 < TS+ 0 0 -79.9 -30.3 -178.8 37.1 117.5 35.3 58 -1.2 0 0.0 0 0.0 0 0.0 10 44
62 A 67 ILE I H H < TS+ 0 0 -88.9 -47.5 180.0 11.3 134.7 24.8 58 -1.7 70 -2.7 0 0.0 0 0.0 11 50
63 A 68 GLN Q h < T + 0 0 -134.6 72.1 -179.9 153.9 63.1 123.0 59 -2.7 0 0.0 0 0.0 0 0.0 13 41
64 A 69 PRO P S S S+ 0 0 -70.3 -18.6 179.0 38.8 78.0 46.1 0 0.0 0 0.0 0 0.0 0 0.0 10 39
65 A 70 GLU E B B B > TS- 68 0 -131.9 133.9 -178.4 -96.2 105.7 176.6 68 -0.7 68 -2.5 0 0.0 0 0.0 8 27
66 A 71 GLU E T T 3 TS+ 0 0 -55.1 124.8 179.4 7.8 109.6 105.2 0 0.0 0 0.0 0 0.0 0 0.0 7 35
67 A 72 GLY G T T 3 TS+ 0 0 88.6 -10.1 -179.7 105.5 104.8 72.9 0 0.0 69 -0.7 0 0.0 0 0.0 5 27
68 A 73 LYS K B B B < T - 65 0 -109.6 99.2 -180.0 -172.2 49.9 148.0 65 -2.5 65 -0.7 0 0.0 0 0.0 7 23
69 A 74 PHE F - 0 0 -94.0 133.9 -179.5 -162.4 10.4 138.8 67 -0.7 71 -0.6 0 0.0 0 0.0 8 35
70 A 75 ASN N + 0 0 -116.8 88.1 -179.2 154.3 25.8 144.1 62 -2.7 0 0.0 0 0.0 0 0.0 8 32
71 A 76 PHE F h > T + 0 0 -93.8 1.9 -178.5 104.9 41.8 67.7 69 -0.6 75 -3.5 0 0.0 0 0.0 7 40
72 A 77 GLU E H H > TS+ 0 0 -49.6 -55.6 -179.6 35.9 87.4 22.9 0 0.0 76 -1.3 0 0.0 0 0.0 6 30
73 A 78 GLN Q H H > TS+ 0 0 -67.0 -42.2 179.8 52.1 117.9 24.6 0 0.0 77 -1.3 0 0.0 0 0.0 9 38
74 A 79 ALA A H H > > TS+ 0 0 -59.5 -45.6 179.5 55.3 105.6 22.6 0 0.0 78 -2.2 0 0.0 77 -0.5 10 50
75 A 80 ASP D H H X 3 TS+ 0 0 -55.5 -38.4 -179.7 57.5 102.5 30.0 71 -3.5 79 -2.9 0 0.0 0 0.0 8 43
76 A 81 ARG R H H X 3 TS+ 0 0 -61.8 -38.1 179.7 46.3 107.9 29.0 72 -1.3 80 -1.7 0 0.0 0 0.0 9 41
77 A 82 ILE I H H X < TS+ 0 0 -69.0 -48.1 -179.3 46.5 114.5 20.4 73 -1.3 81 -2.4 74 -0.5 0 0.0 12 53
78 A 83 VAL V H H X TS+ 0 0 -60.7 -44.1 179.6 53.1 110.7 24.8 74 -2.2 82 -2.7 0 0.0 0 0.0 11 54
79 A 84 LYS K H H X TS+ 0 0 -58.3 -45.1 179.7 47.2 110.5 24.2 75 -2.9 83 -2.2 0 0.0 0 0.0 8 42
80 A 85 PHE F H H X TS+ 0 0 -63.0 -45.3 -179.5 50.4 112.0 22.6 76 -1.7 84 -1.0 0 0.0 0 0.0 9 45
81 A 86 ALA A H H < >>TS+ 0 0 -59.5 -47.4 179.9 46.6 111.9 23.2 77 -2.4 86 -2.7 0 0.0 84 -0.6 13 50
82 A 87 LYS K H H < >5TS+ 0 0 -62.2 -43.2 -179.4 55.4 108.4 25.6 78 -2.7 85 -1.5 0 0.0 0 0.0 10 33
83 A 88 ALA A H H < 35TS+ 0 0 -63.7 -20.6 -179.3 38.1 116.6 44.6 79 -2.2 0 0.0 0 0.0 0 0.0 7 25
84 A 89 ASN N T h < <5TS- 0 0 -117.3 17.3 178.9 -114.4 111.8 81.0 80 -1.0 0 0.0 81 -0.6 0 0.0 7 33
85 A 90 GLY G T T <5T + 0 0 58.1 27.1 -179.0 154.4 61.7 43.6 82 -1.5 0 0.0 0 0.0 0 0.0 7 32
86 A 91 MET M t TS+ 0 0 -75.3 -26.9 -178.6 94.9 78.3 39.1 154 -0.5 99 -1.1 0 0.0 0 0.0 11 48
97 A 102 SER S T T 3 TS- 0 0 -72.4 129.9 -179.7 -13.5 106.2 120.3 0 0.0 0 0.0 0 0.0 0 0.0 4 38
98 A 103 GLN Q T T 3 TS+ 0 0 49.0 37.8 -179.9 177.4 88.7 34.8 0 0.0 0 0.0 0 0.0 0 0.0 7 32
99 A 104 VAL V t < T - 0 0 -72.4 139.2 179.4 -102.3 40.4 118.0 96 -1.1 0 0.0 0 0.0 0 0.0 8 40
100 A 105 PRO P g > T - 0 0 -61.2 123.9 -177.7 -145.4 30.4 118.3 0 0.0 103 -1.2 0 0.0 0 0.0 10 38
101 A 106 GLN Q G G > TS+ 0 0 -66.2 -25.3 -179.1 76.3 87.7 42.0 0 0.0 104 -1.3 0 0.0 0 0.0 6 39
102 A 107 TRP W G G > TS+ 0 0 -58.7 -24.1 179.6 71.8 81.8 40.7 0 0.0 105 -1.4 0 0.0 0 0.0 7 41
103 A 108 PHE F G G < TS+ 0 0 -55.7 -42.4 -175.4 49.7 97.3 25.8 100 -1.2 0 0.0 0 0.0 0 0.0 8 53
104 A 109 PHE F G G < TS+ 0 0 -91.6 24.0 178.2 102.8 84.3 86.9 101 -1.3 112 -2.7 0 0.0 0 0.0 11 51
105 A 110 LEU L B B C < T - 111 0 -108.3 131.1 -179.1 -130.0 66.3 156.4 102 -1.4 0 0.0 0 0.0 0 0.0 11 37
106 A 111 ASP D t > T - 0 0 -70.2 179.0 -179.4 -82.4 38.7 91.9 110 -3.4 109 -2.3 0 0.0 0 0.0 10 38
107 A 112 LYS K T T 3 TS+ 0 0 -50.5 -34.5 -179.0 50.0 133.6 36.4 0 0.0 0 0.0 0 0.0 0 0.0 6 29
108 A 113 GLU E T T 3 TS- 0 0 -84.4 -8.7 179.9 -108.2 121.5 57.2 0 0.0 0 0.0 0 0.0 0 0.0 5 20
109 A 114 GLY G S t < TS+ 0 0 94.3 3.7 180.0 133.8 75.8 61.1 106 -2.3 0 0.0 0 0.0 0 0.0 6 22
110 A 115 LYS K - 0 0 -87.8 153.1 179.7 -88.0 69.8 123.0 0 0.0 106 -3.4 0 0.0 0 0.0 8 25
111 A 116 PRO P B B C > T - 105 0 -60.9 118.1 179.9 -148.0 31.8 115.4 0 0.0 114 -1.7 0 0.0 0 0.0 9 32
112 A 117 MET M G G > TS+ 0 0 -57.0 -33.8 -179.3 68.3 92.9 34.7 104 -2.7 115 -1.4 0 0.0 0 0.0 11 38
113 A 118 VAL V G G 3 TS+ 0 0 -61.1 -19.8 -179.3 57.0 94.9 44.5 0 0.0 0 0.0 0 0.0 0 0.0 8 36
114 A 119 ASN N G G < TS+ 0 0 -85.9 -17.3 -178.9 111.2 79.5 48.4 111 -1.7 0 0.0 0 0.0 0 0.0 6 29
115 A 120 GLU E g < T + 0 0 -63.4 129.7 -179.3 174.3 36.6 112.1 112 -1.4 0 0.0 0 0.0 0 0.0 8 30
116 A 121 THR T + 0 0 -108.9 -22.3 179.3 99.3 48.3 50.9 0 0.0 0 0.0 0 0.0 0 0.0 6 19
117 A 122 ASP D h > T - 0 0 -71.8 117.3 -179.9 -145.7 66.6 125.8 0 0.0 121 -2.8 0 0.0 0 0.0 6 19
118 A 123 PRO P H H > TS+ 0 0 -52.3 -34.4 -179.6 50.5 98.6 37.2 0 0.0 122 -1.4 0 0.0 0 0.0 6 19
119 A 124 VAL V H H > TS+ 0 0 -75.2 -39.1 178.4 45.0 112.3 27.0 0 0.0 123 -1.7 0 0.0 0 0.0 6 19
120 A 125 LYS K H H > TS+ 0 0 -71.0 -34.2 179.3 55.4 110.7 29.6 0 0.0 124 -2.7 0 0.0 0 0.0 9 27
121 A 126 ARG R H H X TS+ 0 0 -64.1 -36.1 178.7 51.1 106.4 30.1 117 -2.8 125 -2.4 0 0.0 0 0.0 12 35
122 A 127 GLU E H H X TS+ 0 0 -65.9 -41.5 179.5 49.7 110.1 25.7 118 -1.4 126 -2.2 0 0.0 0 0.0 8 32
123 A 128 GLN Q H H X TS+ 0 0 -62.8 -45.6 179.8 47.7 111.8 22.1 119 -1.7 127 -1.8 0 0.0 0 0.0 8 33
124 A 129 ASN N H H X TS+ 0 0 -62.6 -40.6 179.3 55.0 108.5 27.2 120 -2.7 128 -2.7 0 0.0 0 0.0 12 39
125 A 130 LYS K H H X TS+ 0 0 -58.6 -46.3 179.8 50.4 107.0 21.8 121 -2.4 129 -2.9 0 0.0 0 0.0 10 45
126 A 131 GLN Q H H X TS+ 0 0 -60.4 -38.8 179.6 48.8 111.3 28.2 122 -2.2 130 -1.7 0 0.0 0 0.0 8 38
127 A 132 LEU L H H X TS+ 0 0 -66.5 -46.5 179.6 46.1 113.4 20.9 123 -1.8 131 -2.3 0 0.0 0 0.0 9 42
128 A 133 LEU L H H X TS+ 0 0 -62.6 -45.1 -180.0 48.1 113.6 24.3 124 -2.7 132 -2.6 0 0.0 0 0.0 11 53
129 A 134 LEU L H H X TS+ 0 0 -66.4 -31.1 178.7 52.8 110.7 33.5 125 -2.9 133 -2.1 0 0.0 0 0.0 11 46
130 A 135 LYS K H H X TS+ 0 0 -69.1 -43.3 178.4 47.0 110.2 23.9 126 -1.7 134 -2.3 0 0.0 0 0.0 8 40
131 A 136 ARG R H H X TS+ 0 0 -63.1 -42.1 179.5 53.9 110.3 24.5 127 -2.3 135 -2.7 0 0.0 0 0.0 9 51
132 A 137 LEU L H H X TS+ 0 0 -58.3 -46.4 179.7 47.1 109.9 22.4 128 -2.6 136 -2.6 0 0.0 0 0.0 11 62
133 A 138 GLU E H H X TS+ 0 0 -63.1 -43.9 179.5 49.9 111.6 24.5 129 -2.1 137 -3.4 0 0.0 0 0.0 11 43
134 A 139 THR T H H X TS+ 0 0 -61.0 -43.3 179.7 49.9 111.3 22.9 130 -2.3 138 -2.4 0 0.0 0 0.0 8 41
135 A 140 HIS H H H X TS+ 0 0 -59.8 -50.5 -179.5 40.8 116.5 18.1 131 -2.7 139 -1.7 0 0.0 0 0.0 10 61
136 A 141 ILE I H H X TS+ 0 0 -65.4 -45.2 -179.9 51.8 114.4 24.4 132 -2.6 140 -3.3 0 0.0 0 0.0 12 61
137 A 142 LYS K H H X TS+ 0 0 -58.4 -49.2 -179.5 49.2 109.4 22.6 133 -3.4 141 -2.5 0 0.0 0 0.0 12 44
138 A 143 THR T H H X TS+ 0 0 -58.2 -46.8 -179.1 39.7 118.3 21.6 134 -2.4 142 -1.1 0 0.0 0 0.0 8 45
139 A 144 ILE I H H X TS+ 0 0 -69.8 -49.3 -179.2 47.9 116.6 19.8 135 -1.7 143 -1.9 0 0.0 0 0.0 8 61
140 A 145 VAL V H H X TS+ 0 0 -61.2 -42.2 -179.7 50.6 110.9 26.1 136 -3.3 144 -2.4 0 0.0 0 0.0 11 56
141 A 146 GLU E H H < TS+ 0 0 -66.5 -29.8 -180.0 52.1 110.4 33.6 137 -2.5 0 0.0 0 0.0 0 0.0 9 37
142 A 147 ARG R H H < TS+ 0 0 -73.5 -37.4 -176.9 19.2 126.7 29.1 138 -1.1 0 0.0 0 0.0 0 0.0 7 42
143 A 148 TYR Y H H X > TS+ 0 0 -115.9 1.9 -175.7 109.5 85.0 64.3 139 -1.9 147 -3.2 0 0.0 146 -2.2 8 54
144 A 149 LYS K T h < 3 TS+ 0 0 -52.2 -31.8 -179.2 50.8 84.1 37.4 140 -2.4 0 0.0 0 0.0 0 0.0 11 42
145 A 150 ASP D T T 4 3 TS+ 0 0 -81.7 -13.8 -178.9 30.8 121.9 48.5 0 0.0 0 0.0 0 0.0 0 0.0 6 34
146 A 151 ASP D T T 4 < TS+ 0 0 -111.1 -35.4 -179.1 61.7 110.9 41.5 143 -2.2 148 -0.7 0 0.0 0 0.0 8 41
147 A 152 ILE I t < T + 0 0 -102.4 113.5 -178.4 171.5 50.8 149.5 143 -3.2 0 0.0 0 0.0 0 0.0 13 55
148 A 153 LYS K e + 0 0 -89.0 -34.1 -179.2 56.6 62.6 36.5 146 -0.7 193 -3.7 88 -0.6 0 0.0 12 51
149 A 154 TYR Y E E Adf - 89 193 -107.7 132.4 -177.5 -172.6 65.4 151.6 88 -1.8 90 -2.3 0 0.0 0 0.0 11 70
150 A 155 TRP W E E Adf - 90 194 -130.2 128.3 175.4 -149.5 27.4 165.9 193 -2.7 195 -3.2 0 0.0 152 -1.4 14 77
151 A 156 ASP D E E A f + 0 195 -87.8 93.0 -178.9 178.9 27.0 140.0 90 -2.0 93 -1.5 0 0.0 0 0.0 15 71
152 A 157 VAL V E E A * + 0 0 -63.6 -49.7 177.4 15.6 67.3 19.9 195 -1.6 94 -0.8 150 -1.4 0 0.0 14 71
153 A 158 VAL V E E Aef S- 94 196 -125.1 151.7 -178.1 -154.6 73.9 159.6 195 -1.1 197 -2.3 0 0.0 0 0.0 15 71
154 A 159 ASN N E E Aef - 95 197 -132.5 132.0 177.5 -14.1 65.3 172.3 94 -1.7 96 -0.5 0 0.0 0 0.0 13 67
155 A 160 GLU E S e S+ 0 0 49.8 48.1 -179.2 152.3 71.4 31.8 197 -2.7 0 0.0 0 0.0 0 0.0 12 58
156 A 161 VAL V + 0 0 -84.5 -6.7 178.5 72.1 53.9 57.0 0 0.0 164 -2.6 0 0.0 0 0.0 10 60
157 A 162 VAL V B B D S- 163 0 -111.7 127.5 -179.5 -132.2 81.0 159.9 0 0.0 0 0.0 0 0.0 0 0.0 12 54
158 A 163 GLY G t > T - 0 0 -73.2 163.5 -179.8 -113.3 21.5 105.1 162 -3.4 161 -1.6 0 0.0 0 0.0 11 39
159 A 164 ASP D T T 3 TS+ 0 0 -71.7 -11.9 178.7 66.5 114.7 50.9 0 0.0 0 0.0 0 0.0 0 0.0 8 29
160 A 165 ASP D T T 3 TS- 0 0 -87.3 2.0 178.9 -104.7 122.3 65.6 0 0.0 0 0.0 0 0.0 0 0.0 6 24
161 A 166 GLY G S t < TS+ 0 0 89.0 4.9 179.8 109.5 88.1 58.9 158 -1.6 0 0.0 0 0.0 0 0.0 13 27
162 A 167 LYS K S S S- 0 0 -112.0 157.4 178.7 -83.8 83.2 141.4 0 0.0 158 -3.4 0 0.0 0 0.0 9 30
163 A 168 LEU L B B D - 157 0 -56.8 135.6 -179.7 -99.0 58.5 109.2 0 0.0 0 0.0 0 0.0 0 0.0 9 45
164 A 169 ARG R - 0 0 -60.9 126.0 -178.6 -136.7 30.0 114.6 156 -2.6 166 -1.6 0 0.0 0 0.0 9 41
165 A 170 ASN N + 0 0 -83.7 54.4 179.2 146.8 49.5 107.8 0 0.0 0 0.0 0 0.0 0 0.0 8 33
166 A 171 SER S h > > T - 0 0 -81.3 171.9 179.7 -94.0 69.0 106.5 164 -1.6 170 -3.0 0 0.0 169 -0.5 7 39
167 A 172 PRO P H H > 3 TS+ 0 0 -55.6 -34.3 178.9 62.3 126.2 30.5 0 0.0 171 -2.3 0 0.0 0 0.0 9 48
168 A 173 TRP W H H > 3 TS+ 0 0 -54.6 -48.3 -178.9 34.4 113.1 20.6 0 0.0 172 -2.3 0 0.0 0 0.0 11 57
169 A 174 TYR Y H H > < TS+ 0 0 -75.0 -43.8 -179.5 56.2 114.3 25.5 166 -0.5 173 -2.0 0 0.0 0 0.0 12 46
170 A 175 GLN Q H H < TS+ 0 0 -57.7 -34.0 -177.8 32.0 120.4 33.2 166 -3.0 0 0.0 0 0.0 0 0.0 9 43
171 A 176 ILE I H H < TS+ 0 0 -93.0 -44.7 -178.2 18.5 136.3 28.6 167 -2.3 0 0.0 0 0.0 0 0.0 11 48
172 A 177 ALA A H H < > TS- 0 0 -106.4 -9.9 -178.7 -152.9 88.2 57.1 168 -2.3 175 -1.0 0 0.0 0 0.0 11 48
173 A 178 GLY G T h < > T - 0 0 68.4 -157.4 -178.7 -23.6 65.0 107.6 169 -2.0 176 -1.5 0 0.0 0 0.0 8 39
174 A 179 ILE I T h > > TS+ 0 0 -61.9 -19.4 -179.3 80.8 124.6 45.8 0 0.0 178 -1.2 0 0.0 177 -1.1 7 47
175 A 180 ASP D H H > < TS+ 0 0 -62.1 -23.7 -179.4 68.0 77.1 44.1 172 -1.0 179 -2.7 0 0.0 0 0.0 7 47
176 A 181 TYR Y H H > < TS+ 0 0 -66.4 -31.1 179.2 47.7 102.4 29.7 173 -1.5 180 -1.7 0 0.0 0 0.0 12 56
177 A 182 ILE I H H > < TS+ 0 0 -74.0 -40.3 179.8 48.0 112.4 26.4 174 -1.1 181 -1.8 0 0.0 0 0.0 8 65
178 A 183 LYS K H H X TS+ 0 0 -65.4 -45.6 179.8 48.0 113.2 21.6 174 -1.2 182 -2.3 0 0.0 0 0.0 10 51
179 A 184 VAL V H H X TS+ 0 0 -63.3 -39.6 179.7 56.1 107.3 29.2 175 -2.7 183 -2.7 0 0.0 0 0.0 11 52
180 A 185 ALA A H H X TS+ 0 0 -58.5 -51.3 179.9 41.6 112.2 17.2 176 -1.7 184 -2.2 0 0.0 0 0.0 15 64
181 A 186 PHE F H H X TS+ 0 0 -63.5 -43.8 -179.8 48.6 116.2 24.4 177 -1.8 185 -2.3 0 0.0 0 0.0 14 59
182 A 187 GLN Q H H X TS+ 0 0 -66.5 -35.0 178.9 49.5 111.6 30.1 178 -2.3 186 -2.5 0 0.0 0 0.0 10 49
183 A 188 ALA A H H X TS+ 0 0 -69.4 -41.6 -180.0 51.3 110.1 24.6 179 -2.7 187 -2.5 0 0.0 0 0.0 12 47
184 A 189 ALA A H H X TS+ 0 0 -60.8 -46.8 179.6 43.3 114.2 20.9 180 -2.2 188 -2.0 0 0.0 0 0.0 14 57
185 A 190 ARG R H H X TS+ 0 0 -64.1 -48.1 -179.3 51.7 113.5 20.4 181 -2.3 189 -2.4 0 0.0 0 0.0 12 49
186 A 191 LYS K H H < TS+ 0 0 -55.7 -49.9 -178.8 27.8 123.0 23.4 182 -2.5 0 0.0 0 0.0 0 0.0 7 36
187 A 192 TYR Y H H < TS+ 0 0 -88.9 -17.7 -179.3 49.5 124.7 48.2 183 -2.5 0 0.0 0 0.0 0 0.0 9 38
188 A 193 GLY G H H < TS- 0 0 -95.0 -20.5 -179.7 -134.2 100.3 46.2 184 -2.0 0 0.0 0 0.0 0 0.0 13 42
189 A 194 GLY G h < T - 0 0 92.7 176.7 -178.7 -66.8 34.2 105.6 185 -2.4 0 0.0 0 0.0 0 0.0 9 34
190 A 195 ASP D S S S+ 0 0 -83.3 -8.2 -178.4 69.4 120.1 56.3 0 0.0 0 0.0 0 0.0 0 0.0 6 30
191 A 196 ASN N S S S+ 0 0 -86.8 -17.3 178.7 83.0 79.5 48.3 0 0.0 0 0.0 0 0.0 0 0.0 6 31
192 A 197 ILE I S S S- 0 0 -87.1 148.9 -179.6 -128.1 76.5 128.6 0 0.0 0 0.0 0 0.0 0 0.0 12 45
193 A 198 LYS K E E Af - 149 0 -100.6 129.9 -177.7 -150.3 18.0 147.8 148 -3.7 150 -2.7 0 0.0 0 0.0 11 52
194 A 199 LEU L E E Af - 150 0 -105.2 129.7 -178.5 -175.0 16.7 148.5 0 0.0 226 -1.8 0 0.0 225 -1.7 15 62
195 A 200 TYR Y E E Afg - 151 226 -125.8 156.0 174.7 -140.7 28.3 149.6 150 -3.2 152 -1.6 0 0.0 153 -1.1 14 73
196 A 201 MET M E E Afg - 153 227 -108.7 116.2 -177.2 -158.2 33.6 166.4 226 -1.7 228 -3.0 0 0.0 0 0.0 13 73
197 A 202 ASN N E E Afg + 154 228 -102.6 144.4 178.9 143.5 23.3 139.5 153 -2.3 155 -2.7 0 0.0 0 0.0 15 68
198 A 203 ASP D E E A g - 0 229 -167.5 164.5 178.3 -119.2 38.6 169.9 228 -1.9 230 -2.8 0 0.0 0 0.0 12 63
199 A 204 TYR Y S S S+ 0 0 -108.6 161.9 -178.9 30.5 91.9 137.1 0 0.0 0 0.0 0 0.0 0 0.0 9 58
200 A 205 ASN N t > T + 0 0 58.3 34.6 179.0 151.2 67.8 33.0 0 0.0 203 -1.4 0 0.0 0 0.0 12 53
201 A 206 THR T T T 3 T + 0 0 -69.0 -11.9 -179.3 57.5 69.6 51.4 0 0.0 0 0.0 0 0.0 0 0.0 12 62
202 A 207 GLU E T T 3 TS+ 0 0 -96.0 -5.3 -176.9 88.6 92.1 60.8 0 0.0 0 0.0 0 0.0 0 0.0 11 51
203 A 208 VAL V S t > < TS- 0 0 -103.9 136.9 178.1 -97.6 77.1 142.2 200 -1.4 207 -3.0 0 0.0 0 0.0 8 41
204 A 209 GLU E T T 4 TS+ 0 0 -88.3 150.3 0.4 19.7 98.6 129.9 0 0.0 0 0.0 0 0.0 0 0.0 7 32
205 A 210 PRO P T h > TS+ 0 0 -82.7 -1.7 -179.0 54.1 126.3 174.9 0 0.0 209 -2.2 0 0.0 0 0.0 9 26
206 A 211 LYS K H H > TS+ 0 0 -56.6 -46.4 -179.4 55.2 105.1 24.6 0 0.0 210 -2.9 0 0.0 0 0.0 16 43
207 A 212 ARG R H H X TS+ 0 0 -54.7 -50.4 -179.8 40.7 112.0 24.3 203 -3.0 211 -2.3 0 0.0 0 0.0 13 47
208 A 213 THR T H H > TS+ 0 0 -68.8 -37.0 179.0 53.4 114.2 29.1 0 0.0 212 -3.2 0 0.0 0 0.0 9 39
209 A 214 ALA A H H X TS+ 0 0 -61.5 -43.8 180.0 46.2 111.6 21.4 205 -2.2 213 -2.4 0 0.0 0 0.0 12 37
210 A 215 LEU L H H X TS+ 0 0 -63.1 -43.9 179.7 51.5 112.6 24.7 206 -2.9 214 -2.4 0 0.0 0 0.0 11 54
211 A 216 TYR Y H H X TS+ 0 0 -58.5 -53.5 180.0 46.0 111.0 19.4 207 -2.3 215 -2.4 0 0.0 0 0.0 9 51
212 A 217 ASN N H H X TS+ 0 0 -59.0 -42.3 179.6 53.4 111.6 26.3 208 -3.2 216 -2.4 0 0.0 0 0.0 8 40
213 A 218 LEU L H H X TS+ 0 0 -59.6 -51.8 -179.3 40.6 113.1 18.7 209 -2.4 217 -2.4 0 0.0 0 0.0 8 50
214 A 219 VAL V H H X TS+ 0 0 -67.1 -34.3 179.6 55.8 113.3 29.7 210 -2.4 218 -2.4 0 0.0 0 0.0 9 59
215 A 220 LYS K H H X TS+ 0 0 -63.4 -42.7 179.7 43.8 111.2 24.2 211 -2.4 219 -1.5 0 0.0 0 0.0 9 35
216 A 221 GLN Q H H X TS+ 0 0 -69.4 -44.2 179.7 51.8 112.3 23.7 212 -2.4 220 -1.4 0 0.0 0 0.0 8 29
217 A 222 LEU L H H < >TS+ 0 0 -59.3 -45.7 179.4 47.4 110.9 23.0 213 -2.4 222 -2.6 0 0.0 0 0.0 10 40
218 A 223 LYS K H H < >5TS+ 0 0 -64.0 -34.3 179.6 56.7 107.9 30.9 214 -2.4 221 -1.5 0 0.0 0 0.0 10 36
219 A 224 GLU E H H < 35TS+ 0 0 -65.9 -28.1 179.9 51.5 106.1 36.3 215 -1.5 0 0.0 0 0.0 0 0.0 7 20
220 A 225 GLU E T h < 35TS- 0 0 -89.9 5.8 179.6 -105.0 124.3 70.7 216 -1.4 0 0.0 0 0.0 0 0.0 6 21
221 A 226 GLY G T T <5T + 0 0 83.2 8.5 178.8 156.0 65.4 54.6 218 -1.5 0 0.0 0 0.0 0 0.0 6 28
222 A 227 VAL V t T - 0 0 -66.1 156.1 178.8 -115.9 16.4 104.6 0 0.0 243 -2.0 0 0.0 0 0.0 7 34
240 A 245 GLU E H H > TS+ 0 0 -59.8 -35.8 179.9 59.7 116.3 29.1 0 0.0 244 -2.8 0 0.0 0 0.0 9 38
241 A 246 ALA A H H > TS+ 0 0 -59.6 -45.2 179.8 44.1 106.9 23.5 0 0.0 245 -2.4 0 0.0 0 0.0 6 28
242 A 247 GLU E H H > TS+ 0 0 -69.4 -34.8 179.0 52.4 112.6 30.1 0 0.0 246 -2.0 0 0.0 0 0.0 9 34
243 A 248 ILE I H H X TS+ 0 0 -65.2 -43.5 180.0 46.7 111.7 21.4 239 -2.0 247 -2.3 0 0.0 0 0.0 10 55
244 A 249 GLU E H H X TS+ 0 0 -63.8 -43.6 179.6 50.6 111.4 23.8 240 -2.8 248 -2.5 0 0.0 0 0.0 10 41
245 A 250 LYS K H H X TS+ 0 0 -61.7 -36.8 -179.5 50.8 110.9 29.5 241 -2.4 249 -1.9 0 0.0 0 0.0 9 37
246 A 251 THR T H H X TS+ 0 0 -67.4 -46.7 -179.9 46.6 110.9 22.7 242 -2.0 250 -1.7 0 0.0 0 0.0 11 54
247 A 252 ILE I H H X TS+ 0 0 -63.2 -46.0 -179.4 46.3 114.6 23.5 243 -2.3 251 -2.1 0 0.0 0 0.0 11 58
248 A 253 ASN N H H X TS+ 0 0 -64.1 -40.6 179.8 59.4 107.2 26.7 244 -2.5 252 -2.0 0 0.0 0 0.0 9 39
249 A 254 MET M H H < TS+ 0 0 -53.2 -51.3 -179.0 37.0 112.7 21.9 245 -1.9 0 0.0 0 0.0 0 0.0 8 39
250 A 255 PHE F H H < >>TS+ 0 0 -74.7 -33.2 178.8 57.4 112.0 33.7 246 -1.7 255 -1.7 0 0.0 253 -1.0 13 50
251 A 256 ALA A H H < >5TS+ 0 0 -65.7 -29.5 179.9 64.2 98.4 34.2 247 -2.1 254 -1.8 0 0.0 0 0.0 11 43
252 A 257 ALA A T h < 35TS+ 0 0 -65.4 -23.4 178.7 56.1 96.4 42.9 248 -2.0 0 0.0 0 0.0 0 0.0 7 28
253 A 258 LEU L T T <5TS- 0 0 -89.6 8.1 -179.7 -102.7 126.9 72.3 250 -1.0 0 0.0 0 0.0 0 0.0 7 36
254 A 259 GLY G T T <5TS+ 0 0 79.0 19.7 -179.7 143.2 77.1 45.6 251 -1.8 0 0.0 0 0.0 0 0.0 6 36
255 A 260 LEU L t TS- 0 0 -135.6 165.6 179.7 -112.3 77.7 153.4 0 0.0 279 -0.5 0 0.0 0 0.0 8 41
277 A 282 TYR Y G G > TS+ 0 0 -65.4 -37.8 -179.4 56.5 115.9 28.2 0 0.0 280 -1.3 0 0.0 0 0.0 9 44
278 A 283 ASP D G G 3 TS+ 0 0 -67.0 -22.7 179.6 66.5 94.8 43.3 0 0.0 0 0.0 0 0.0 0 0.0 5 25
279 A 284 ALA A G G < TS+ 0 0 -71.8 -17.8 -179.6 100.6 77.2 46.0 276 -0.5 0 0.0 0 0.0 0 0.0 7 30
280 A 285 ILE I S g < TS- 0 0 -74.3 113.5 -179.6 -138.6 71.7 126.0 277 -1.3 0 0.0 0 0.0 0 0.0 8 39
281 A 286 PRO P h > > T - 0 0 -71.2 157.6 180.0 -109.8 20.6 104.3 0 0.0 284 -1.3 0 0.0 285 -1.0 7 27
282 A 287 LYS K H H > 3 TS+ 0 0 -55.2 -32.7 179.7 70.6 114.3 35.4 0 0.0 286 -1.6 0 0.0 0 0.0 6 30
283 A 288 GLN Q H H > 3 TS+ 0 0 -52.7 -42.7 -179.8 51.6 95.7 28.2 0 0.0 287 -1.8 0 0.0 0 0.0 6 27
284 A 289 LYS K H H > < TS+ 0 0 -64.2 -40.4 179.9 51.5 107.3 27.5 281 -1.3 288 -2.0 0 0.0 0 0.0 9 41
285 A 290 PHE F H H X TS+ 0 0 -68.6 -24.8 179.1 53.5 108.6 38.5 281 -1.0 289 -1.8 0 0.0 0 0.0 11 51
286 A 291 LEU L H H X TS+ 0 0 -76.8 -40.4 178.3 45.9 108.8 27.1 282 -1.6 290 -2.1 0 0.0 0 0.0 11 42
287 A 292 ASP D H H X TS+ 0 0 -67.1 -36.8 179.6 49.9 115.0 27.8 283 -1.8 291 -1.8 0 0.0 0 0.0 9 41
288 A 293 GLN Q H H X TS+ 0 0 -66.8 -41.5 179.9 51.9 108.3 26.1 284 -2.0 292 -2.7 0 0.0 0 0.0 12 50
289 A 294 ALA A H H X TS+ 0 0 -62.1 -42.2 179.9 51.6 108.1 24.3 285 -1.8 293 -2.2 0 0.0 0 0.0 13 50
290 A 295 ALA A H H X TS+ 0 0 -62.2 -39.6 179.2 48.9 110.6 26.5 286 -2.1 294 -2.1 0 0.0 0 0.0 10 44
291 A 296 ARG R H H X TS+ 0 0 -64.8 -48.0 179.1 49.9 110.3 19.9 287 -1.8 295 -3.3 0 0.0 0 0.0 10 50
292 A 297 TYR Y H H X TS+ 0 0 -58.4 -36.6 179.2 55.2 108.4 30.0 288 -2.7 296 -2.6 0 0.0 0 0.0 12 57
293 A 298 ASP D H H X TS+ 0 0 -61.7 -50.5 179.2 40.4 112.6 17.7 289 -2.2 297 -1.0 0 0.0 0 0.0 11 43
294 A 299 ARG R H H X TS+ 0 0 -62.6 -45.9 -178.6 54.2 115.2 22.1 290 -2.1 298 -2.1 0 0.0 0 0.0 9 41
295 A 300 LEU L H H X TS+ 0 0 -55.5 -58.2 -179.5 39.5 111.7 19.6 291 -3.3 299 -2.2 0 0.0 0 0.0 9 62
296 A 301 PHE F H H X TS+ 0 0 -71.4 -12.3 177.7 59.0 111.8 49.5 292 -2.6 300 -1.6 0 0.0 0 0.0 9 61
297 A 302 LYS K H H X TS+ 0 0 -79.3 -37.6 178.8 45.4 108.7 29.5 293 -1.0 301 -2.0 0 0.0 0 0.0 9 38
298 A 303 LEU L H H X TS+ 0 0 -69.7 -40.7 179.3 53.2 110.9 27.0 294 -2.1 302 -1.5 0 0.0 0 0.0 10 43
299 A 304 TYR Y H H < TS+ 0 0 -62.1 -42.7 179.4 49.0 108.8 25.1 295 -2.2 0 0.0 0 0.0 0 0.0 9 54
300 A 305 GLU E H H < > TS+ 0 0 -61.7 -47.2 179.4 54.3 107.7 18.4 296 -1.6 303 -2.3 0 0.0 0 0.0 8 42
301 A 306 LYS K H H < 3 TS+ 0 0 -53.9 -32.7 -179.1 37.5 117.8 32.8 297 -2.0 0 0.0 0 0.0 0 0.0 7 35
302 A 307 LEU L T h X > TS+ 0 0 -105.4 17.6 -178.3 122.6 79.0 81.4 298 -1.5 305 -3.0 0 0.0 306 -0.8 10 38
303 A 308 SER S T T 4 < T + 0 0 -52.6 -26.9 179.5 64.3 67.5 42.3 300 -2.3 0 0.0 0 0.0 0 0.0 10 36
304 A 309 ASP D T T 4 3 TS+ 0 0 -73.0 -10.3 -178.9 38.3 110.7 51.9 0 0.0 0 0.0 0 0.0 0 0.0 7 33
305 A 310 LYS K T e 4 < TS+ 0 0 -116.5 -6.6 179.7 67.1 109.1 63.4 302 -3.0 257 -1.0 0 0.0 0 0.0 10 41
306 A 311 ILE I E E TS- 0 0 -138.8 160.8 -178.0 -95.0 76.9 160.2 0 0.0 318 -2.3 0 0.0 0 0.0 13 62
316 A 321 ASP D T T 3 TS+ 0 0 -53.0 -13.1 179.9 78.1 110.2 55.2 358 -2.8 0 0.0 0 0.0 0 0.0 13 54
317 A 322 ASN N T T 3 TS+ 0 0 -74.5 -9.7 178.6 36.8 102.8 51.1 0 0.0 0 0.0 0 0.0 0 0.0 7 46
318 A 323 HIS H S t < TS+ 0 0 -146.0 114.0 179.5 135.6 72.2 154.2 315 -2.3 0 0.0 0 0.0 0 0.0 8 53
319 A 324 THR T g > T - 0 0 -159.2 134.1 180.0 -135.6 50.7 160.1 0 0.0 322 -1.8 0 0.0 0 0.0 12 51
320 A 325 TRP W G G > TS+ 0 0 -63.5 -15.2 -179.7 81.5 97.5 48.7 0 0.0 323 -1.4 0 0.0 0 0.0 6 45
321 A 326 LEU L G G > > TS+ 0 0 -65.6 -17.6 178.9 70.9 75.7 45.7 0 0.0 324 -1.0 0 0.0 325 -0.6 9 50
322 A 327 ASP D G G 4 X TS+ 0 0 -68.0 -27.1 179.5 61.4 89.3 34.9 319 -1.8 325 -0.5 0 0.0 0 0.0 11 43
323 A 328 SER S G G 4 < TS+ 0 0 -70.0 -18.6 179.4 41.7 109.8 44.7 320 -1.4 0 0.0 0 0.0 0 0.0 10 37
324 A 329 ARG R G G 4 < TS+ 0 0 -102.9 -6.7 -178.3 109.7 85.6 63.0 321 -1.0 326 -2.2 0 0.0 0 0.0 9 37
325 A 330 ALA A g < < T - 0 0 -74.9 75.5 179.6 -175.9 50.7 116.5 321 -0.6 351 -3.1 322 -0.5 0 0.0 16 47
326 A 331 ASP D - 0 0 -75.5 133.2 179.3 -145.2 15.3 123.1 324 -2.2 273 -3.0 0 0.0 328 -0.6 14 41
327 A 332 VAL V E E BK - 347 0 -103.8 118.7 179.6 -152.0 11.2 152.8 347 -2.0 347 -2.7 0 0.0 0 0.0 17 46
328 A 333 TYR Y E E BKL - 346 336 -89.8 144.6 -179.7 -163.8 9.6 131.5 326 -0.6 336 -2.4 336 -0.6 0 0.0 14 40
329 A 334 TYR Y E E BKL - 345 335 -131.1 137.3 178.7 -138.4 10.2 171.5 345 -2.4 344 -3.1 0 0.0 345 -1.8 14 32
330 A 335 ASP D e > T - 0 0 -82.2 178.8 -179.4 -85.5 44.7 103.6 334 -2.7 333 -2.2 0 0.0 0 0.0 12 25
331 A 336 ALA A T T 3 TS+ 0 0 -58.9 -20.0 -179.6 56.0 128.9 46.3 0 0.0 0 0.0 0 0.0 0 0.0 8 17
332 A 337 ASN N T T 3 TS- 0 0 -95.5 6.2 179.7 -105.5 120.5 70.0 0 0.0 0 0.0 0 0.0 0 0.0 5 15
333 A 338 GLY G S t < TS+ 0 0 80.0 17.9 179.6 137.7 75.7 46.8 330 -2.2 0 0.0 0 0.0 0 0.0 6 19
334 A 339 ASN N e - 0 0 -102.3 140.5 -179.9 -102.4 59.1 143.8 0 0.0 330 -2.7 0 0.0 0 0.0 7 26
335 A 340 VAL V E E BL - 329 0 -57.1 143.3 178.0 -151.6 27.9 101.8 0 0.0 337 -0.5 0 0.0 0 0.0 10 37
336 A 341 VAL V E E BL + 328 0 -122.2 112.4 179.4 156.5 29.5 165.5 328 -2.4 328 -0.6 0 0.0 0 0.0 12 37
337 A 342 VAL V + 0 0 -103.1 -31.9 178.5 102.0 46.1 44.7 335 -0.5 0 0.0 0 0.0 0 0.0 10 44
338 A 343 ASP D t > T - 0 0 -55.7 118.0 -179.5 -144.8 69.1 112.2 0 0.0 341 -1.1 0 0.0 0 0.0 6 29
339 A 344 PRO P T T 3 TS+ 0 0 -63.5 -15.0 -179.6 45.2 95.5 50.9 0 0.0 0 0.0 0 0.0 0 0.0 8 27
340 A 345 ASN N T T 3 TS+ 0 0 -107.1 -5.6 -179.0 106.1 89.4 60.3 0 0.0 0 0.0 0 0.0 0 0.0 4 20
341 A 346 ALA A S t < TS- 0 0 -76.6 151.5 179.7 -107.4 74.3 112.5 338 -1.1 0 0.0 0 0.0 0 0.0 7 25
342 A 347 PRO P - 0 0 -74.6 153.2 179.6 -174.4 39.4 115.2 0 0.0 0 0.0 0 0.0 0 0.0 5 22
343 A 348 TYR Y - 0 0 -143.1 168.8 -179.6 -148.8 27.1 156.0 0 0.0 0 0.0 0 0.0 0 0.0 10 26
344 A 349 ALA A S S S+ 0 0 -106.9 -48.7 -179.5 4.3 75.7 36.3 329 -3.1 0 0.0 0 0.0 0 0.0 8 23
345 A 350 LYS K E E BK - 329 0 -136.2 171.2 -180.0 -139.4 57.5 149.0 329 -1.8 329 -2.4 0 0.0 0 0.0 8 29
346 A 351 VAL V E E BK - 328 0 -136.9 131.3 177.7 -154.9 3.2 176.6 0 0.0 348 -0.9 0 0.0 0 0.0 9 34
347 A 352 GLU E E E BK > T - 327 0 -106.9 92.5 -177.7 -138.7 30.5 146.7 327 -2.7 327 -2.0 0 0.0 350 -1.4 9 31
348 A 353 LYS K T T 3 TS- 0 0 -57.0 131.9 178.9 -7.8 72.8 102.9 346 -0.9 0 0.0 0 0.0 0 0.0 10 31
349 A 354 GLY G T T 3 TS+ 0 0 54.9 27.6 -179.9 115.2 97.6 44.2 0 0.0 0 0.0 0 0.0 0 0.0 10 33
350 A 355 LYS K t < T + 0 0 -100.8 -8.2 -178.7 78.9 58.5 58.0 347 -1.4 0 0.0 0 0.0 0 0.0 11 33
351 A 356 GLY G S S S- 0 0 -88.5 -166.2 -178.9 -113.4 74.8 91.2 325 -3.1 0 0.0 0 0.0 0 0.0 14 43
352 A 357 LYS K B B E - 274 0 -135.7 138.8 177.7 -167.4 18.3 173.1 274 -2.1 274 -0.7 0 0.0 0 0.0 12 48
353 A 358 ASP D - 0 0 -117.3 162.3 179.8 -149.6 12.3 142.3 0 0.0 0 0.0 0 0.0 0 0.0 15 59
354 A 359 ALA A + 0 0 -137.0 80.1 -178.7 160.0 29.2 134.6 0 0.0 0 0.0 0 0.0 0 0.0 11 67
355 A 360 PRO P + 0 0 -61.2 -47.6 -167.6 63.7 44.4 35.1 0 0.0 264 -1.0 0 0.0 0 0.0 11 68
356 A 361 PHE F S S S- 0 0 -89.1 -173.2 178.9 -109.8 82.9 87.4 0 0.0 0 0.0 0 0.0 0 0.0 13 74
357 A 362 VAL V S S S+ 0 0 -96.7 3.9 179.5 69.8 101.5 68.3 0 0.0 365 -2.1 0 0.0 0 0.0 10 75
358 A 363 PHE F B B F S- 364 0 -125.6 129.9 -179.2 -135.5 78.3 169.7 0 0.0 316 -2.8 0 0.0 0 0.0 13 66
359 A 364 GLY G t > T - 0 0 -76.5 177.2 -179.7 -93.6 32.7 95.7 363 -2.9 362 -1.7 0 0.0 0 0.0 13 51
360 A 365 PRO P T T 3 TS+ 0 0 -61.9 -25.6 -179.4 49.5 126.3 44.8 0 0.0 0 0.0 0 0.0 0 0.0 9 43
361 A 366 ASP D T T 3 TS- 0 0 -100.7 13.6 178.8 -105.0 122.1 79.0 0 0.0 0 0.0 0 0.0 0 0.0 5 33
362 A 367 TYR Y S t < TS+ 0 0 66.7 38.1 177.7 136.3 76.2 31.0 359 -1.7 10 -3.3 0 0.0 11 -0.7 11 45
363 A 368 LYS K B B A - 9 0 -112.3 149.8 179.6 -101.8 60.9 149.7 0 0.0 359 -2.9 0 0.0 0 0.0 12 40
364 A 369 VAL V B B F - 358 0 -70.1 148.5 179.7 -145.9 35.2 113.1 8 -2.7 0 0.0 0 0.0 0 0.0 15 50
365 A 370 LYS K h > > T - 0 0 -108.0 169.5 179.7 -97.2 32.7 128.8 357 -2.1 369 -1.3 0 0.0 368 -1.2 12 58
366 A 371 PRO P H H > 3 TS+ 0 0 -54.8 -34.6 179.7 62.8 124.8 30.5 0 0.0 370 -1.8 0 0.0 0 0.0 14 54
367 A 372 ALA A H H > 3 TS+ 0 0 -58.8 -35.7 179.2 55.2 98.8 32.4 0 0.0 371 -1.1 0 0.0 0 0.0 17 60
368 A 373 TYR Y H H > X TS+ 0 0 -63.5 -52.6 179.4 46.9 107.0 16.7 365 -1.2 372 -1.5 0 0.0 371 -1.0 11 64
369 A 374 TRP W H H X 3 TS+ 0 0 -58.1 -32.0 -179.2 60.5 108.2 32.0 365 -1.3 373 -1.2 0 0.0 0 0.0 12 48
370 A 375 ALA A H H < 3 TS+ 0 0 -67.7 -30.2 -179.8 30.9 114.7 38.1 366 -1.8 0 0.0 0 0.0 0 0.0 13 45
371 A 376 ILE I H H < < TS+ 0 0 -107.8 -3.8 179.8 63.7 111.6 60.9 367 -1.1 0 0.0 368 -1.0 0 0.0 11 54
372 A 377 ILE I H H < TS+ 0 0 -88.0 -28.9 -179.0 68.3 95.1 38.4 368 -1.5 0 0.0 0 0.0 0 0.0 9 51
373 A 378 ASP D S h < TS- 0 0 -81.3 -176.3 -179.9 -119.2 84.5 94.3 369 -1.2 0 0.0 0 0.0 0 0.0 6 37
374 A 379 HIS H 0 0 -116.1 30.8 179.8 999.9 999.9 93.1 0 0.0 0 0.0 0 0.0 0 0.0 4 29
375 A 380 LYS K 0 0 -105.7 999.9 999.9 999.9 999.9 34.0 0 0.0 0 0.0 0 0.0 0 0.0 2 28
1hizA.pdb
1HIZ GLYCOSIDASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TTTS BTTTS HHHHTTTT EEEEEE GGGGG HHHHHHHHHH SEEEESSTTSHHHH SBTTB HHHHHHHHHHHHTT EEEE SEESTT Kabs/Sand
chirality +++--+--+++---+++++++---+-----+++++-++++++++++++-----+++-++++++-++--++++++++++++++-+-------++-+-+-- chirality
bends SSS SSSS SSSSSSSS SSSSS SSSSSSSSSS S SSSSSSSSS SSSS SSSSSSSSSSSSS S SSS bends
turns TTTTT TTTTT TTTTTTTTTT TTTTTTTTTTTTTTTTTT TTTTTTTTT TTTT TTTTTTTTTTTTTTTT TTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33< >3><3< >>>X<<< >33X33< >33< >33< >>3<< >33<> 3-turns
bridge-2 bbbb ccc dd bridge-2
bridge-1 A aaaa bbbb B B ccc ee bridge-1
sheets AAAAAA AAAA AAAA AA sheets
4-turns >444< >444< >>44444< >>>>XXXX<<<< >>44<< >>>>XXXXXX<<<< 4-turns
summary tTTTt BTTTt hHHHHhTTTtEEEEEEgGGGGGhHHHHHHHHHHheEEEEetTThHHHHhSBTTB hHHHHHHHHHHHHhTtEEEE SEEeTTtg summary
sequence SYAKKPHISALNAPQLDQRYKNEFTIGAAVEPYQLQNEKDVQMLKRHFNSIVAENVMKPISIQPEEGKFNFEQADRIVKFAKANGMDIRFHTLVWHSQVP sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand GGGGB TTS BGGG HHHHHHHHHHHHHHHHHHHHHHHHHHTTT EEEEEES B TTSSB HHHHHHTTHHHHHHHHHHHHHH SSSEEEEEES Kabs/Sand
chirality ++++--+-+--+++++-+++++++++++++++++++++++++++++++--++--++--+-+---+-+++++--++++++++++++++--++-----+-++ chirality
bends SSSS SSS SSS SSSSSSSSSSSSSSSSSSSSSSSSSSSSS S S S SSSS SSSSSS SSSSSSSSSSSSSSS SSS S bends
turns TTTTTTTTT TTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTT T turns
5-turns 5-turns
3-turns >><<<>33< >>3<< >33< >33< >33< >>><<< > 3-turns
bridge-2 fff*ff gggg bridge-2
bridge-1 C C dd ee D D fffff bridge-1
sheets AAAAAA AAAAAA sheets
4-turns >>>>XXXXXXXXXXXXXXXXXXXX<>>><<<<>>>>XXXXXXXX<<<< 4-turns
summary GGGGBtTTt BGGGg hHHHHHHHHHHHHHHHHHHHHHHHHHHhTTteEEEEEEe BtTTtSB hHHHHHHhhHHHHHHHHHHHHHHhSSSEEEEEESt summary
sequence QWFFLDKEGKPMVNETDPVKREQNKQLLLKRLETHIKTIVERYKDDIKYWDVVNEVVGDDGKLRNSPWYQIAGIDYIKVAFQAARKYGGDNIKLYMNDYN sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand TTSTTHHHHHHHHHHHHHHTT EEEE EE SSSS HHHHHHHHHHHHTTT EEEEEEEEE SS SS BSSGGGS HHHHHHHHHHHHHHHHHHH Kabs/Sand
chirality ++-++++++++++++++++-+-+-------++--+++--+++++++++++++-+----++++---+--+-----+-+++--+++++++++++++++++++ chirality
bends SSSSSSSSSSSSSSSSSSS SSSS SSSSSSSSSSSSSSS S SS SS SSSSSS SSSSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns 33< >33< >>3<< >>3<<>33< > 3-turns
bridge-2 hhhh jjj**j bridge-2
bridge-1 gggg ii hhhh ii E bridge-1
sheets AAAA AA AAAAAAAAA sheets
4-turns >4>>X>XXXXXXXX<<<< >>>>XXXXXX<<<< >>>>XXXXXXXXXXXXXX<< 4-turns
summary TTtThHHHHHHHHHHHHHHhTt eEEEEeeEE SSSShHHHHHHHHHHHHhTTtEEEEEEEEEeSS SS BSgGGGghHHHHHHHHHHHHHHHHHHH summary
sequence TEVEPKRTALYNLVKQLKEEGVPIDGIGHQSHIQIGWPSEAEIEKTINMFAALGLDNQITELDVSMYGWPPRAYPTYDAIPKQKFLDQAARYDRLFKLYE sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand HTTTTEEEEEESSSSTTS GGGGG EEE TTS EE TTS SEEETT SB SSB TTSBB HHHHHHHS Kabs/Sand
chirality +++++++----+---+++-+++++------+-+--++-++---+----++---++-+--+-+---+++++++- chirality
bends SS SS SSSSSSS SSSSS SSS SSS S SS S SSS SSS SSSSSSSS bends
turns TTTTTT TTTTTTTTTTT TTTT TTTT TTTT TTTT TTTTTTTTT turns
5-turns 5-turns
3-turns 3><3< >33<>>>X<<< >33< >33< >33< >33< >33X33< 3-turns
bridge-2 j*jj*j LL bridge-2
bridge-1 aaaa KKK LL KKK E F AF bridge-1
sheets AAAAAA BBB BB BBB sheets
4-turns 444< >>>>X<<<< 4-turns
summary HhTTeEEEEEEeSStTTtgGGGGGg EEEeTTteEE tTTt SEEETTtSB SSBtTTtBBhHHHHHHHh summary
sequence KLSDKISNVTFWGIADNHTWLDSRADVYYDANGNVVVDPNAPYAKVEKGKGKDAPFVFGPDYKVKPAYWAIIDHK sequence
310 320 330 340 350 360 370