Secondary structure calculation program - copyright by David Keith Smith, 1989
1i8tA.pdb
1I8T ISOMERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 367
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 1 MET M 0 0 999.9 110.9 179.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 21
2 A 2 TYR Y E E Aa - 224 0 -81.3 150.7 177.8 -147.6 999.9 117.1 223 -2.0 225 -1.8 0 0.0 0 0.0 10 33
3 A 3 ASP D E E A* S+ 0 0 -79.2 -40.2 -178.9 19.7 88.9 29.8 26 -1.8 226 -1.8 0 0.0 0 0.0 10 39
4 A 4 TYR Y E E Aab - 226 27 -137.3 136.4 173.8 -167.8 56.2 172.0 26 -2.1 28 -2.4 0 0.0 6 -0.5 13 56
5 A 5 ILE I E E Aab - 227 28 -115.9 121.5 -179.2 -156.8 20.1 171.8 226 -1.8 228 -2.5 0 0.0 7 -0.6 15 60
6 A 6 ILE I E E Aab - 228 29 -106.8 119.9 179.6 -151.0 3.0 155.3 28 -3.6 30 -2.8 4 -0.5 8 -0.7 15 69
7 A 7 VAL V E E Aab + 229 30 -91.4 109.7 -180.0 22.8 68.0 141.3 228 -2.9 230 -1.5 5 -0.6 0 0.0 14 70
8 A 8 GLY G e - 0 0 106.3 126.8 -179.9 -136.9 62.2 74.2 30 -3.3 0 0.0 6 -0.7 0 0.0 14 69
9 A 9 SER S + 0 0 -106.4 37.7 175.8 118.7 63.6 99.7 0 0.0 37 -2.1 0 0.0 0 0.0 14 68
10 A 10 GLY G S h > TS- 0 0 -83.6 -169.8 178.8 -74.6 89.1 99.2 0 0.0 14 -3.1 0 0.0 0 0.0 12 70
11 A 11 LEU L H H > TS+ 0 0 -55.7 -42.1 -179.1 52.4 131.7 27.8 0 0.0 15 -2.3 0 0.0 0 0.0 13 70
12 A 12 PHE F H H > TS+ 0 0 -60.9 -50.5 -179.5 36.5 117.3 18.4 0 0.0 16 -2.0 0 0.0 0 0.0 14 67
13 A 13 GLY G H H > TS+ 0 0 -70.5 -38.5 -178.5 53.3 115.9 28.0 0 0.0 17 -2.2 0 0.0 0 0.0 16 74
14 A 14 ALA A H H X TS+ 0 0 -65.6 -37.7 179.6 47.9 110.6 28.5 10 -3.1 18 -2.1 0 0.0 0 0.0 14 68
15 A 15 VAL V H H X TS+ 0 0 -70.6 -44.2 178.1 50.8 109.9 23.4 11 -2.3 19 -2.0 0 0.0 0 0.0 12 70
16 A 16 CYS C H H X TS+ 0 0 -58.2 -39.8 -179.5 47.7 113.3 22.4 12 -2.0 20 -3.0 0 0.0 0 0.0 12 66
17 A 17 ALA A H H X TS+ 0 0 -66.4 -41.1 -179.5 53.8 108.6 27.5 13 -2.2 21 -2.3 0 0.0 0 0.0 14 63
18 A 18 ASN N H H < TS+ 0 0 -63.0 -36.2 179.4 38.0 116.4 32.4 14 -2.1 0 0.0 0 0.0 0 0.0 11 57
19 A 19 GLU E H H X > TS+ 0 0 -82.3 -46.1 179.5 50.7 115.7 27.8 15 -2.0 22 -1.0 0 0.0 23 -0.8 10 51
20 A 20 LEU L H H < >>TS+ 0 0 -62.1 -35.3 -179.5 59.6 103.7 29.3 16 -3.0 25 -1.8 0 0.0 23 -0.8 12 51
21 A 21 LYS K G h < >5TS+ 0 0 -66.6 -19.6 -179.0 51.5 104.3 41.6 17 -2.3 24 -0.6 0 0.0 0 0.0 11 37
22 A 22 LYS K G G 4 <5TS+ 0 0 -89.8 -15.8 178.3 59.3 102.0 47.2 19 -1.0 0 0.0 0 0.0 0 0.0 7 28
23 A 23 LEU L G G < <5TS- 0 0 -93.3 17.1 179.2 -109.7 119.2 79.9 19 -0.8 0 0.0 20 -0.8 0 0.0 6 28
24 A 24 ASN N T g <5T + 0 0 60.9 30.6 177.9 149.3 67.8 37.9 21 -0.6 0 0.0 0 0.0 0 0.0 6 25
25 A 25 LYS K t TS- 0 0 95.7 -15.7 -178.3 -140.4 74.9 79.4 9 -2.1 40 -1.4 0 0.0 0 0.0 14 61
38 A 38 GLY G G G > TS- 0 0 59.1 -147.0 -179.1 -10.4 73.7 102.3 0 0.0 41 -2.1 0 0.0 0 0.0 10 65
39 A 39 ASN N G G 3 TS+ 0 0 -59.0 -17.7 179.5 59.8 135.8 49.0 0 0.0 0 0.0 0 0.0 0 0.0 8 58
40 A 40 ALA A G G < TS+ 0 0 -90.5 -5.6 179.7 135.5 76.0 59.3 37 -1.4 0 0.0 0 0.0 0 0.0 13 58
41 A 41 TYR Y e < T - 0 0 -46.8 131.5 178.9 -164.4 35.9 95.3 38 -2.1 52 -0.9 0 0.0 0 0.0 13 50
42 A 42 THR T E E BD - 51 0 -122.3 153.4 -176.5 -158.6 3.9 154.5 0 0.0 0 0.0 0 0.0 0 0.0 12 51
43 A 43 GLU E E E BD - 50 0 -137.2 131.0 -179.4 -124.5 17.4 175.9 50 -1.6 50 -2.9 0 0.0 0 0.0 10 45
44 A 44 ASP D E E BD - 49 0 -80.4 131.7 177.7 -174.4 20.0 125.2 0 0.0 0 0.0 0 0.0 0 0.0 8 41
45 A 45 CYS C E E BD > TS- 48 0 -126.1 94.8 -179.5 -44.9 75.5 151.0 48 -2.6 48 -1.9 0 0.0 0 0.0 7 35
46 A 46 GLU E T T 3 TS- 0 0 47.9 46.5 178.5 -32.3 127.0 29.6 0 0.0 0 0.0 0 0.0 0 0.0 4 29
47 A 47 GLY G T T 3 TS+ 0 0 101.4 -17.2 179.4 108.8 116.3 78.9 0 0.0 49 -0.7 0 0.0 0 0.0 7 31
48 A 48 ILE I E E BD < T - 45 0 -101.2 120.9 179.2 -143.3 61.4 149.3 45 -1.9 45 -2.6 0 0.0 50 -0.6 11 47
49 A 49 GLN Q E E BD - 44 0 -80.4 119.9 -177.3 -149.4 22.2 133.6 47 -0.7 0 0.0 0 0.0 0 0.0 12 49
50 A 50 ILE I E E BD - 43 0 -101.5 127.3 179.9 -137.2 13.3 145.8 43 -2.9 52 -1.7 48 -0.6 43 -1.6 11 55
51 A 51 HIS H E E BD > T - 42 0 -81.7 89.0 -178.0 -169.7 25.3 127.8 0 0.0 54 -1.3 0 0.0 0 0.0 12 57
52 A 52 LYS K T e 3 TS+ 0 0 -51.6 -33.6 -179.4 33.4 75.8 47.8 50 -1.7 0 0.0 41 -0.9 0 0.0 11 52
53 A 53 TYR Y T T 3 TS- 0 0 -123.4 45.0 -179.6 -50.4 129.3 100.6 0 0.0 0 0.0 0 0.0 0 0.0 8 51
54 A 54 GLY G S t < TS- 0 0 106.0 152.3 179.9 -55.1 79.2 94.5 51 -1.3 0 0.0 0 0.0 0 0.0 8 58
55 A 55 ALA A - 0 0 -61.8 135.5 179.6 -163.0 52.5 111.2 0 0.0 0 0.0 0 0.0 0 0.0 8 61
56 A 56 HIS H + 0 0 -127.9 109.1 178.8 177.9 10.9 158.3 0 0.0 0 0.0 0 0.0 0 0.0 6 63
57 A 57 ILE I - 0 0 -112.9 126.9 -179.8 -134.5 23.7 161.9 0 0.0 0 0.0 0 0.0 0 0.0 8 62
58 A 58 PHE F E E CE + 188 0 -79.8 135.0 179.4 161.8 33.4 124.8 188 -1.4 188 -1.7 0 0.0 0 0.0 9 59
59 A 59 HIS H E E CE + 187 0 -155.3 139.3 -178.7 148.5 1.3 165.7 0 0.0 0 0.0 0 0.0 0 0.0 12 46
60 A 60 THR T E E CE - 186 0 -161.8 163.9 176.1 -147.2 40.7 171.4 186 -2.1 186 -2.1 0 0.0 0 0.0 12 39
61 A 61 ASN N S S S+ 0 0 -112.1 -4.9 -177.6 99.1 78.0 67.8 0 0.0 63 -0.9 0 0.0 0 0.0 8 27
62 A 62 ASP D h > T - 0 0 -91.0 105.2 180.0 -166.6 56.1 139.7 0 0.0 66 -2.3 0 0.0 0 0.0 6 29
63 A 63 LYS K H H > TS+ 0 0 -59.2 -35.6 178.4 57.1 87.5 33.1 61 -0.9 67 -2.6 0 0.0 0 0.0 8 23
64 A 64 TYR Y H H > TS+ 0 0 -62.7 -41.9 179.8 44.4 110.6 22.1 0 0.0 68 -2.2 0 0.0 0 0.0 6 28
65 A 65 ILE I H H > TS+ 0 0 -70.9 -37.1 176.8 50.9 112.4 27.2 0 0.0 69 -1.9 0 0.0 0 0.0 11 41
66 A 66 TRP W H H X TS+ 0 0 -65.3 -41.4 178.5 44.9 114.0 22.7 62 -2.3 70 -2.4 0 0.0 0 0.0 11 38
67 A 67 ASP D H H X TS+ 0 0 -68.8 -35.0 179.9 62.6 106.1 27.8 63 -2.6 71 -2.5 0 0.0 0 0.0 8 32
68 A 68 TYR Y H H < TS+ 0 0 -56.7 -50.0 -179.1 33.1 113.2 19.9 64 -2.2 0 0.0 0 0.0 0 0.0 8 44
69 A 69 VAL V H H X > TS+ 0 0 -76.5 -39.2 178.0 54.2 117.3 22.8 65 -1.9 73 -2.1 0 0.0 72 -1.6 10 53
70 A 70 ASN N H H < 3 TS+ 0 0 -62.9 -27.4 177.4 63.2 99.3 38.8 66 -2.4 0 0.0 0 0.0 0 0.0 10 41
71 A 71 ASP D T h < 3 TS+ 0 0 -69.4 -16.5 179.6 39.6 111.0 44.7 67 -2.5 0 0.0 0 0.0 0 0.0 7 28
72 A 72 LEU L T T 4 < TS+ 0 0 -96.6 -44.7 -179.7 3.2 134.1 33.3 69 -1.6 0 0.0 0 0.0 0 0.0 9 34
73 A 73 VAL V S t < TS- 0 0 -143.9 139.0 -179.8 -111.0 80.1 175.1 69 -2.1 0 0.0 0 0.0 0 0.0 11 32
74 A 74 GLU E - 0 0 -74.3 140.7 178.4 -146.7 30.7 120.0 0 0.0 191 -3.1 0 0.0 0 0.0 9 34
75 A 75 PHE F B B A - 190 0 -104.6 150.8 178.0 -137.1 6.3 141.5 0 0.0 0 0.0 0 0.0 0 0.0 9 40
76 A 76 ASN N - 0 0 -91.4 -171.8 -179.4 -102.4 29.2 104.5 189 -2.5 0 0.0 0 0.0 0 0.0 9 35
77 A 77 ARG R + 0 0 -108.3 41.6 178.4 159.4 56.8 102.7 0 0.0 0 0.0 0 0.0 0 0.0 7 34
78 A 78 PHE F - 0 0 -66.1 135.0 178.6 -157.2 25.2 116.9 0 0.0 0 0.0 0 0.0 0 0.0 9 41
79 A 79 THR T - 0 0 -115.8 123.3 -179.9 -127.6 16.7 164.6 0 0.0 81 -0.6 0 0.0 0 0.0 8 42
80 A 80 ASN N + 0 0 -73.6 112.9 177.8 163.5 36.9 126.2 0 0.0 181 -2.6 0 0.0 0 0.0 11 50
81 A 81 SER S - 0 0 -130.8 74.8 -180.0 -166.1 19.3 127.0 79 -0.6 0 0.0 0 0.0 0 0.0 11 52
82 A 82 PRO P e - 0 0 -57.7 152.0 176.8 -138.6 9.5 99.0 0 0.0 93 -2.3 0 0.0 0 0.0 14 48
83 A 83 LEU L E E DfG - 267 92 -109.6 157.9 177.6 -143.7 6.1 139.9 266 -1.7 268 -3.4 0 0.0 0 0.0 12 52
84 A 84 ALA A E E DfG - 268 91 -126.6 122.9 179.0 -164.0 9.1 169.8 91 -2.9 91 -2.5 0 0.0 86 -0.6 13 53
85 A 85 ILE I E E DfG + 269 90 -109.0 120.0 -178.7 174.0 11.3 157.6 268 -3.0 270 -1.7 0 0.0 271 -0.5 13 47
86 A 86 TYR Y E E D G> T - 0 89 -128.6 102.0 -178.7 -56.2 63.0 154.0 89 -2.4 89 -1.9 84 -0.6 0 0.0 11 40
87 A 87 LYS K T T 3 TS- 0 0 67.2 -119.2 -179.5 -16.9 123.0 122.1 0 0.0 0 0.0 0 0.0 0 0.0 5 29
88 A 88 ASP D T T 3 TS+ 0 0 -102.7 14.7 -179.5 95.5 119.8 77.3 0 0.0 0 0.0 0 0.0 0 0.0 5 21
89 A 89 LYS K E E DG < T - 86 0 -110.8 141.7 177.4 -157.7 54.9 149.7 86 -1.9 86 -2.4 0 0.0 0 0.0 6 30
90 A 90 LEU L E E DG + 85 0 -114.9 134.0 -179.6 179.5 17.3 160.8 0 0.0 0 0.0 0 0.0 0 0.0 8 39
91 A 91 PHE F E E DG - 84 0 -132.9 156.1 176.9 -119.7 26.3 161.9 84 -2.5 84 -2.9 0 0.0 0 0.0 11 47
92 A 92 ASN N E E DG - 83 0 -94.2 140.0 177.2 -116.4 40.2 137.2 0 0.0 0 0.0 0 0.0 0 0.0 13 50
93 A 93 LEU L S e S+ 0 0 -110.1 159.7 -0.4 48.2 77.0 139.7 82 -2.3 0 0.0 0 0.0 0 0.0 13 51
94 A 94 PRO P S S S- 0 0 -79.5 -164.9 -177.8 -85.4 101.4 47.5 0 0.0 96 -1.0 0 0.0 0 0.0 13 51
95 A 95 PHE F B B b S+ 173 0 -75.4 103.3 -178.1 130.2 77.6 120.5 172 -1.5 174 -2.8 0 0.0 0 0.0 14 57
96 A 96 ASN N S h > > TS- 0 0 -141.2 -179.2 -178.9 -74.6 74.0 142.0 94 -1.0 100 -2.1 0 0.0 99 -0.7 16 51
97 A 97 MET M H H > 3 TS+ 0 0 -52.3 -33.6 178.7 57.6 126.6 35.9 176 -2.1 101 -2.6 0 0.0 0 0.0 14 39
98 A 98 ASN N H H > 3 TS+ 0 0 -62.7 -42.6 179.5 46.8 108.9 23.1 0 0.0 102 -2.1 0 0.0 0 0.0 12 41
99 A 99 THR T H H > < TS+ 0 0 -62.6 -48.5 -178.7 45.5 114.4 20.6 96 -0.7 103 -2.4 0 0.0 0 0.0 12 53
100 A 100 PHE F H H X TS+ 0 0 -65.0 -38.1 177.9 52.4 111.9 29.0 96 -2.1 104 -3.1 0 0.0 106 -0.8 13 50
101 A 101 HIS H H H X TS+ 0 0 -64.7 -39.8 179.8 46.7 111.7 27.7 97 -2.6 105 -1.4 0 0.0 0 0.0 10 37
102 A 102 GLN Q H H < TS+ 0 0 -69.7 -37.3 -177.3 43.8 117.1 26.6 98 -2.1 0 0.0 0 0.0 0 0.0 9 38
103 A 103 MET M H H < TS+ 0 0 -75.6 -41.6 -174.8 4.7 137.2 25.4 99 -2.4 0 0.0 0 0.0 0 0.0 9 45
104 A 104 TRP W H H < TS- 0 0 -125.1 -6.4 -178.2 -114.0 91.7 62.6 100 -3.1 0 0.0 0 0.0 0 0.0 6 36
105 A 105 GLY G h < T + 0 0 81.5 4.3 -179.1 150.5 64.3 58.9 101 -1.4 0 0.0 0 0.0 0 0.0 7 28
106 A 106 VAL V + 0 0 -73.0 144.4 179.6 173.4 24.3 113.9 100 -0.8 0 0.0 0 0.0 0 0.0 10 28
107 A 107 LYS K + 0 0 -120.9 -23.2 -178.2 88.0 54.9 55.2 0 0.0 0 0.0 0 0.0 0 0.0 9 26
108 A 108 ASP D h > T - 0 0 -86.7 126.0 -179.6 -144.9 67.9 134.7 0 0.0 112 -2.5 0 0.0 0 0.0 6 25
109 A 109 PRO P H H > TS+ 0 0 -53.0 -46.5 179.4 47.9 100.7 27.1 0 0.0 113 -1.9 0 0.0 0 0.0 9 29
110 A 110 GLN Q H H > TS+ 0 0 -62.5 -43.2 -179.8 51.7 111.0 23.8 0 0.0 114 -2.4 0 0.0 0 0.0 7 24
111 A 111 GLU E H H > TS+ 0 0 -58.5 -49.7 179.9 50.6 108.7 19.4 0 0.0 115 -2.2 0 0.0 0 0.0 9 29
112 A 112 ALA A H H X TS+ 0 0 -56.8 -40.4 179.6 50.3 110.2 30.1 108 -2.5 116 -2.1 0 0.0 0 0.0 13 36
113 A 113 GLN Q H H X TS+ 0 0 -68.3 -39.5 178.9 53.2 107.3 26.6 109 -1.9 117 -2.5 0 0.0 0 0.0 9 38
114 A 114 ASN N H H X TS+ 0 0 -60.7 -43.7 179.5 51.2 109.2 21.7 110 -2.4 118 -2.0 0 0.0 0 0.0 8 32
115 A 115 ILE I H H X TS+ 0 0 -57.5 -54.3 179.5 46.0 110.4 19.4 111 -2.2 119 -1.3 0 0.0 0 0.0 8 38
116 A 116 ILE I H H X > TS+ 0 0 -56.1 -48.7 -180.0 50.3 113.5 19.8 112 -2.1 120 -1.2 0 0.0 119 -0.8 10 46
117 A 117 ASN N H H < 3 TS+ 0 0 -61.1 -30.6 179.4 54.4 108.0 34.5 113 -2.5 0 0.0 0 0.0 0 0.0 10 33
118 A 118 ALA A H H < > TS+ 0 0 -76.9 -23.2 179.5 55.8 101.9 41.3 114 -2.0 121 -0.9 0 0.0 0 0.0 8 26
119 A 119 GLN Q H H < X TS+ 0 0 -78.3 -24.7 178.4 63.0 98.4 35.7 115 -1.3 122 -0.6 116 -0.8 0 0.0 10 32
120 A 120 LYS K T h X 3 TS+ 0 0 -74.1 0.3 -177.5 88.8 82.8 61.2 116 -1.2 124 -0.7 0 0.0 0 0.0 12 30
121 A 121 LYS K T T 4 X TS+ 0 0 -67.7 -44.7 -179.6 54.5 78.0 24.6 118 -0.9 124 -0.9 0 0.0 0 0.0 7 23
122 A 122 LYS K T T 4 < TS+ 0 0 -54.9 -38.8 -175.7 52.3 109.4 29.6 119 -0.6 0 0.0 0 0.0 0 0.0 5 21
123 A 123 TYR Y T T 4 3 TS- 0 0 -77.0 -18.7 179.9 -151.2 94.5 51.1 0 0.0 0 0.0 0 0.0 0 0.0 5 28
124 A 124 GLY G t < < T - 0 0 79.0 -163.2 -177.3 -69.0 32.9 110.3 121 -0.9 0 0.0 120 -0.7 0 0.0 6 23
125 A 125 ASP D + 0 0 -129.6 44.6 177.9 140.4 69.4 101.7 0 0.0 0 0.0 0 0.0 0 0.0 4 23
126 A 126 LYS K - 0 0 -81.7 160.7 178.5 -85.6 66.7 118.2 0 0.0 0 0.0 0 0.0 0 0.0 4 19
127 A 127 VAL V - 0 0 -65.0 126.0 179.6 -110.4 51.6 117.6 0 0.0 0 0.0 0 0.0 0 0.0 4 20
128 A 128 PRO P + 0 0 -61.4 130.3 179.9 174.2 39.5 113.5 0 0.0 0 0.0 0 0.0 0 0.0 9 28
129 A 129 GLU E + 0 0 -117.1 -0.3 178.2 33.1 62.4 68.4 0 0.0 0 0.0 0 0.0 0 0.0 8 28
130 A 130 ASN N S h > TS- 0 0 -149.4 167.8 -178.5 -99.1 86.9 163.2 0 0.0 134 -2.4 0 0.0 0 0.0 13 37
131 A 131 LEU L H H > TS+ 0 0 -57.2 -46.0 178.9 53.8 117.3 27.5 163 -1.9 135 -3.4 0 0.0 0 0.0 15 47
132 A 132 GLU E H H > TS+ 0 0 -56.9 -45.7 -178.9 42.8 114.0 19.4 160 -1.3 136 -2.4 0 0.0 0 0.0 12 48
133 A 133 GLU E H H > TS+ 0 0 -67.8 -41.2 178.9 48.3 115.6 27.1 0 0.0 137 -2.0 0 0.0 0 0.0 11 43
134 A 134 GLN Q H H X TS+ 0 0 -65.1 -44.5 -178.8 48.5 113.2 20.3 130 -2.4 138 -0.9 0 0.0 0 0.0 12 44
135 A 135 ALA A H H X > TS+ 0 0 -63.4 -43.0 -178.8 46.6 113.0 22.2 131 -3.4 139 -2.2 0 0.0 138 -0.8 12 52
136 A 136 ILE I H H X 3 TS+ 0 0 -68.5 -32.1 -180.0 60.3 105.3 32.9 132 -2.4 140 -2.0 0 0.0 0 0.0 11 49
137 A 137 SER S H H < 3 TS+ 0 0 -67.6 -20.6 179.7 38.9 113.5 42.1 133 -2.0 0 0.0 0 0.0 0 0.0 9 44
138 A 138 LEU L H H < < TS+ 0 0 -97.4 -37.9 -177.0 11.4 134.5 33.9 134 -0.9 0 0.0 135 -0.8 0 0.0 7 51
139 A 139 VAL V H H X TS- 0 0 -123.7 -2.6 179.8 -123.4 95.2 63.3 135 -2.2 143 -0.5 0 0.0 0 0.0 12 53
140 A 140 GLY G H H X T - 0 0 87.7 179.4 -176.2 -59.7 41.5 103.0 136 -2.0 144 -1.2 0 0.0 0 0.0 14 42
141 A 141 GLU E H H > TS+ 0 0 -73.0 -50.2 178.4 50.0 124.4 24.5 0 0.0 145 -2.6 0 0.0 0 0.0 9 39
142 A 142 ASP D H H > TS+ 0 0 -57.1 -50.7 -179.7 45.6 113.6 21.8 0 0.0 146 -2.5 0 0.0 0 0.0 7 45
143 A 143 LEU L H H X >TS+ 0 0 -62.6 -39.0 -179.8 49.9 114.2 25.9 139 -0.5 147 -3.0 0 0.0 148 -0.6 10 60
144 A 144 TYR Y H H X >TS+ 0 0 -64.3 -48.0 179.4 45.3 112.9 22.1 140 -1.2 149 -2.8 0 0.0 148 -1.6 13 55
145 A 145 GLN Q H H < >TS+ 0 0 -61.3 -46.5 -178.5 36.7 122.2 25.4 141 -2.6 150 -0.5 0 0.0 0 0.0 9 44
146 A 146 ALA A H H < 5TS+ 0 0 -78.1 -40.5 -174.0 17.7 132.8 28.3 142 -2.5 0 0.0 0 0.0 0 0.0 11 47
147 A 147 LEU L H H < 5TS+ 0 0 -114.3 -12.3 -178.1 29.5 127.1 49.1 143 -3.0 0 0.0 0 0.0 0 0.0 11 56
148 A 148 ILE I T h X TS+ 0 0 -60.1 -55.0 -179.8 43.7 114.0 14.5 0 0.0 155 -2.5 0 0.0 0 0.0 14 55
152 A 152 THR T H H X TS+ 0 0 -59.7 -39.6 -179.3 53.6 111.8 30.9 148 -3.1 156 -2.0 0 0.0 0 0.0 10 60
153 A 153 GLU E H H X TS+ 0 0 -69.7 -31.0 177.9 46.2 111.0 32.8 149 -2.8 157 -0.7 0 0.0 0 0.0 12 48
154 A 154 LYS K H H < TS+ 0 0 -74.5 -45.2 -177.5 47.3 113.5 22.7 150 -1.7 0 0.0 0 0.0 0 0.0 12 48
155 A 155 GLN Q H H < TS+ 0 0 -68.0 -31.5 -179.9 31.3 123.8 35.0 151 -2.5 0 0.0 0 0.0 0 0.0 10 53
156 A 156 TRP W H H < TS- 0 0 -103.0 -3.4 -179.1 -140.5 93.2 59.6 152 -2.0 0 0.0 0 0.0 0 0.0 10 50
157 A 157 GLY G S h < TS+ 0 0 48.3 33.5 -179.8 98.0 72.4 34.1 153 -0.7 0 0.0 0 0.0 0 0.0 10 44
158 A 158 ARG R S S S- 0 0 -144.1 161.1 -180.0 -87.0 85.1 162.7 0 0.0 0 0.0 0 0.0 0 0.0 8 36
159 A 159 SER S g > > T - 0 0 -72.8 144.1 -178.6 -131.4 30.2 116.1 0 0.0 162 -1.3 0 0.0 163 -0.8 8 33
160 A 160 ALA A G G 4 > TS+ 0 0 -62.6 -37.5 -179.7 58.4 107.5 32.1 0 0.0 132 -1.3 0 0.0 163 -0.7 11 40
161 A 161 LYS K G G 4 3 TS+ 0 0 -68.0 -13.0 -179.6 51.0 108.3 50.8 0 0.0 0 0.0 0 0.0 0 0.0 8 35
162 A 162 GLU E G G 4 < TS+ 0 0 -99.4 -19.3 -179.5 87.1 92.4 52.7 159 -1.3 0 0.0 0 0.0 0 0.0 8 31
163 A 163 LEU L S g < < TS- 0 0 -83.9 153.5 179.7 -94.1 88.2 120.6 159 -0.8 131 -1.9 160 -0.7 0 0.0 12 43
164 A 164 PRO P t > T - 0 0 -64.2 149.7 179.6 -113.9 33.8 107.8 0 0.0 167 -1.8 0 0.0 0 0.0 10 39
165 A 165 ALA A T T 3 TS+ 0 0 -51.4 -38.1 -178.6 34.8 115.8 34.4 0 0.0 0 0.0 0 0.0 0 0.0 13 37
166 A 166 PHE F T T 3 TS+ 0 0 -113.2 34.3 178.5 121.9 74.2 93.3 0 0.0 0 0.0 0 0.0 0 0.0 9 35
167 A 167 ILE I S t < TS+ 0 0 -65.6 -22.0 178.3 44.7 79.6 43.7 164 -1.8 0 0.0 0 0.0 0 0.0 10 47
168 A 168 ILE I S S S- 0 0 -127.0 137.8 -179.9 -110.0 95.9 168.8 0 0.0 0 0.0 0 0.0 0 0.0 5 46
169 A 169 LYS K - 0 0 -62.8 129.8 -178.7 -114.3 46.6 117.1 0 0.0 0 0.0 0 0.0 0 0.0 5 36
170 A 170 ARG R - 0 0 -70.0 142.8 177.6 -142.4 26.8 114.0 0 0.0 0 0.0 0 0.0 0 0.0 5 40
171 A 171 ILE I - 0 0 -99.0 169.6 -179.4 -66.8 37.6 123.0 0 0.0 0 0.0 0 0.0 0 0.0 8 44
172 A 172 PRO P - 0 0 -59.7 144.5 176.0 -172.7 36.1 100.3 0 0.0 95 -1.5 0 0.0 0 0.0 10 40
173 A 173 VAL V B B b + 95 0 -133.8 107.4 -177.6 156.3 28.2 161.9 0 0.0 0 0.0 0 0.0 0 0.0 9 44
174 A 174 ARG R - 0 0 -137.5 159.7 -180.0 -135.9 47.1 160.3 95 -2.8 0 0.0 0 0.0 0 0.0 7 39
175 A 175 PHE F S S S+ 0 0 -109.9 39.7 175.0 83.6 78.0 99.6 0 0.0 0 0.0 0 0.0 0 0.0 10 39
176 A 176 THR T S S S- 0 0 -128.8 161.5 179.5 -99.5 92.1 150.2 0 0.0 97 -2.1 0 0.0 178 -1.1 7 30
177 A 177 PHE F S S S+ 0 0 -86.2 103.5 -176.2 130.6 72.9 139.9 0 0.0 0 0.0 0 0.0 0 0.0 7 34
178 A 178 ASP D - 0 0 -161.4 107.8 -178.6 -169.2 40.9 141.3 176 -1.1 0 0.0 0 0.0 0 0.0 7 33
179 A 179 ASN N + 0 0 -86.5 16.9 -179.8 133.9 44.2 76.2 0 0.0 181 -0.6 0 0.0 0 0.0 13 38
180 A 180 ASN N - 0 0 -71.7 116.0 -178.9 -158.8 44.3 122.6 0 0.0 0 0.0 0 0.0 0 0.0 10 42
181 A 181 TYR Y S S S+ 0 0 -65.2 -33.1 179.5 50.0 74.0 35.2 80 -2.6 0 0.0 179 -0.6 0 0.0 12 49
182 A 182 PHE F - 0 0 -114.1 144.0 -178.1 -152.7 64.0 152.9 0 0.0 0 0.0 0 0.0 0 0.0 9 41
183 A 183 SER S + 0 0 -90.2 2.0 -179.3 124.7 56.6 64.9 0 0.0 0 0.0 0 0.0 0 0.0 6 36
184 A 184 ASP D - 0 0 -61.7 157.8 178.5 -130.6 66.3 96.0 0 0.0 0 0.0 0 0.0 0 0.0 8 34
185 A 185 ARG R S S S+ 0 0 -79.9 -25.2 -179.7 46.1 95.7 42.8 0 0.0 0 0.0 0 0.0 0 0.0 7 27
186 A 186 TYR Y E E CE + 60 0 -124.1 135.7 179.7 152.4 65.7 166.7 60 -2.1 60 -2.1 0 0.0 0 0.0 9 35
187 A 187 GLN Q E E CE + 59 0 -161.4 136.7 179.1 111.8 14.1 159.5 0 0.0 0 0.0 0 0.0 0 0.0 13 43
188 A 188 GLY G E E CE - 58 0 176.8 -178.6 -179.1 -98.2 50.7 168.7 58 -1.7 58 -1.4 0 0.0 0 0.0 12 49
189 A 189 ILE I - 0 0 -123.0 142.5 180.0 -103.6 42.6 161.6 0 0.0 76 -2.5 0 0.0 0 0.0 13 57
190 A 190 PRO P B B A > T - 75 0 -70.4 125.6 178.8 -124.3 34.1 119.9 0 0.0 193 -2.4 0 0.0 0 0.0 12 57
191 A 191 VAL V T T 3 TS+ 0 0 -68.0 122.0 -177.3 23.9 103.2 125.5 74 -3.1 0 0.0 0 0.0 0 0.0 9 44
192 A 192 GLY G T T 3 TS- 0 0 101.4 -6.9 177.7 -89.7 125.6 69.5 0 0.0 0 0.0 0 0.0 0 0.0 7 45
193 A 193 GLY G h > < T - 0 0 94.3 167.5 179.8 -76.4 38.8 92.5 190 -2.4 197 -1.0 0 0.0 0 0.0 11 54
194 A 194 TYR Y H H > TS+ 0 0 -76.5 -26.6 -178.0 65.3 120.5 39.4 0 0.0 198 -2.7 0 0.0 0 0.0 11 58
195 A 195 THR T H H > TS+ 0 0 -62.2 -40.2 179.7 50.4 101.9 22.1 0 0.0 199 -1.9 0 0.0 0 0.0 12 53
196 A 196 LYS K H H > TS+ 0 0 -62.1 -42.0 178.6 51.6 109.4 27.3 0 0.0 200 -1.6 0 0.0 0 0.0 9 43
197 A 197 LEU L H H X TS+ 0 0 -61.1 -48.0 -179.3 46.2 110.7 20.4 193 -1.0 201 -1.6 0 0.0 0 0.0 12 55
198 A 198 ILE I H H X TS+ 0 0 -67.8 -26.9 177.4 60.8 106.4 33.7 194 -2.7 202 -2.0 0 0.0 0 0.0 13 57
199 A 199 GLU E H H X TS+ 0 0 -64.2 -40.6 179.2 51.1 102.5 25.5 195 -1.9 203 -0.8 0 0.0 0 0.0 9 49
200 A 200 LYS K H H < TS+ 0 0 -62.9 -38.8 -179.2 51.6 109.4 27.3 196 -1.6 0 0.0 0 0.0 0 0.0 8 40
201 A 201 MET M H H < TS+ 0 0 -66.0 -37.2 -178.1 41.9 114.3 28.7 197 -1.6 0 0.0 0 0.0 0 0.0 11 52
202 A 202 LEU L H H < > TS+ 0 0 -90.4 -2.5 -179.6 132.5 83.6 61.4 198 -2.0 205 -1.5 0 0.0 0 0.0 11 49
203 A 203 GLU E T h < 3 TS+ 0 0 -53.5 129.1 -178.4 12.0 77.5 103.1 199 -0.8 0 0.0 0 0.0 0 0.0 7 34
204 A 204 GLY G T T 3 TS+ 0 0 71.5 27.2 179.6 118.8 104.3 38.8 0 0.0 0 0.0 0 0.0 0 0.0 4 28
205 A 205 VAL V S t < TS- 0 0 -125.6 144.0 177.7 -112.1 71.5 163.6 202 -1.5 0 0.0 0 0.0 0 0.0 10 39
206 A 206 ASP D E E Ac + 28 0 -73.7 123.0 179.6 178.4 42.7 130.4 27 -0.9 29 -2.9 0 0.0 0 0.0 7 43
207 A 207 VAL V E E Ac - 29 0 -130.8 125.1 178.6 -164.9 14.6 173.3 0 0.0 209 -0.5 0 0.0 0 0.0 9 45
208 A 208 LYS K E E Ac - 30 0 -113.7 123.2 179.3 -158.9 10.7 160.3 29 -3.3 31 -2.5 0 0.0 0 0.0 9 38
209 A 209 LEU L + 0 0 -93.1 167.0 178.8 34.1 66.5 120.0 207 -0.5 0 0.0 0 0.0 0 0.0 11 31
210 A 210 GLY G S S S+ 0 0 64.2 26.4 179.5 126.0 84.3 44.0 33 -2.4 0 0.0 0 0.0 0 0.0 8 25
211 A 211 ILE I - 0 0 -125.1 122.1 179.8 -154.4 47.9 161.4 31 -2.8 213 -0.9 0 0.0 0 0.0 9 33
212 A 212 ASP D g > T - 0 0 -92.3 107.4 -179.2 -158.9 6.2 141.8 0 0.0 215 -2.2 0 0.0 0 0.0 9 37
213 A 213 PHE F G G > TS+ 0 0 -51.3 -42.7 -178.3 60.9 89.1 30.8 211 -0.9 216 -2.0 0 0.0 0 0.0 11 47
214 A 214 LEU L G G 3 TS+ 0 0 -65.0 -12.5 179.5 64.1 93.9 51.0 0 0.0 0 0.0 0 0.0 0 0.0 6 41
215 A 215 LYS K G G < TS+ 0 0 -87.8 -1.9 -178.7 20.8 121.0 61.0 212 -2.2 0 0.0 0 0.0 0 0.0 5 26
216 A 216 ASP D S h > < TS+ 0 0 -157.8 43.5 -178.1 150.9 81.1 97.7 213 -2.0 220 -2.6 0 0.0 0 0.0 8 27
217 A 217 LYS K H H > TS+ 0 0 -44.1 -74.7 -178.4 39.4 71.0 21.2 0 0.0 221 -3.0 0 0.0 0 0.0 8 37
218 A 218 ASP D H H > TS+ 0 0 -50.1 -45.7 -179.2 48.4 117.6 31.5 0 0.0 222 -1.1 0 0.0 0 0.0 6 26
219 A 219 SER S H H 4 > TS+ 0 0 -63.5 -51.5 178.3 41.8 116.2 19.2 0 0.0 222 -0.5 0 0.0 0 0.0 7 22
220 A 220 LEU L H H < > TS+ 0 0 -63.6 -39.4 179.8 56.6 111.6 27.4 216 -2.6 223 -1.4 0 0.0 0 0.0 9 37
221 A 221 ALA A H H < > TS+ 0 0 -65.3 -23.2 -179.1 59.0 100.3 41.0 217 -3.0 224 -0.8 0 0.0 0 0.0 10 38
222 A 222 SER S T h < < TS+ 0 0 -81.6 -10.5 -179.9 70.2 92.5 52.3 218 -1.1 0 0.0 219 -0.5 0 0.0 7 29
223 A 223 LYS K T e < TS+ 0 0 -84.9 -1.7 -180.0 44.0 101.4 62.2 220 -1.4 2 -2.0 0 0.0 0 0.0 9 29
224 A 224 ALA A E E Aa < T - 2 0 -142.3 159.0 179.3 -134.2 68.9 164.1 221 -0.8 0 0.0 0 0.0 0 0.0 12 34
225 A 225 HIS H E E A* S+ 0 0 -78.2 -37.7 179.0 21.6 96.5 28.6 2 -1.8 0 0.0 0 0.0 0 0.0 10 33
226 A 226 ARG R E E Aa - 4 0 -132.6 149.6 177.4 -151.4 67.1 166.5 3 -1.8 5 -1.8 0 0.0 0 0.0 11 47
227 A 227 ILE I E E Aah - 5 335 -118.3 134.1 175.6 -161.1 0.6 162.7 334 -3.3 336 -2.7 0 0.0 229 -0.6 13 58
228 A 228 ILE I E E Aah - 6 336 -114.1 110.9 -176.3 -162.7 19.4 164.4 5 -2.5 7 -2.9 0 0.0 230 -0.5 13 69
229 A 229 TYR Y E E Aah + 7 337 -104.5 120.2 -179.6 165.6 25.4 149.5 336 -3.0 338 -2.4 227 -0.6 0 0.0 12 68
230 A 230 THR T e + 0 0 -116.8 20.0 178.4 99.9 47.9 82.4 7 -1.5 0 0.0 228 -0.5 0 0.0 15 66
231 A 231 GLY G S S S- 0 0 -94.0 -174.5 -179.9 -52.8 90.8 105.9 0 0.0 0 0.0 0 0.0 0 0.0 11 65
232 A 232 PRO P h > T - 0 0 -61.0 128.8 -178.3 -148.2 45.8 112.2 0 0.0 236 -1.5 0 0.0 0 0.0 10 68
233 A 233 ILE I H H > TS+ 0 0 -67.9 -37.8 -179.6 49.4 95.6 27.9 341 -1.4 237 -0.8 0 0.0 0 0.0 12 56
234 A 234 ASP D H H 4 >>TS+ 0 0 -68.8 -38.7 179.1 50.4 110.2 27.6 0 0.0 239 -2.5 0 0.0 237 -0.6 13 50
235 A 235 GLN Q H H 4 >5TS+ 0 0 -68.0 -31.5 179.1 65.4 99.9 34.9 0 0.0 238 -1.8 0 0.0 0 0.0 9 46
236 A 236 TYR Y H H < 35TS+ 0 0 -58.0 -34.8 179.6 42.7 107.2 31.0 232 -1.5 0 0.0 0 0.0 0 0.0 9 52
237 A 237 PHE F T h < X5TS- 0 0 -103.6 34.0 177.9 -103.5 123.5 97.6 233 -0.8 240 -2.2 234 -0.6 0 0.0 8 40
238 A 238 ASP D T T <5T - 0 0 52.1 34.6 178.3 -74.3 62.2 38.5 235 -1.8 0 0.0 0 0.0 0 0.0 6 30
239 A 239 TYR Y T T > T - 0 0 -88.1 123.8 179.3 -144.3 65.1 140.5 85 -0.5 274 -1.8 0 0.0 0 0.0 11 39
272 A 272 ALA A T T 3 TS+ 0 0 -60.2 -21.0 -179.1 63.6 97.5 43.7 270 -0.5 0 0.0 0 0.0 0 0.0 9 36
273 A 273 ASN N T T 3 TS+ 0 0 -83.5 -9.1 176.8 82.3 82.7 54.3 0 0.0 0 0.0 0 0.0 0 0.0 4 28
274 A 274 VAL V S t < TS- 0 0 -95.9 121.4 -179.1 -144.1 76.1 151.0 271 -1.8 0 0.0 0 0.0 0 0.0 8 34
275 A 275 PRO P S S S+ 0 0 -49.4 -55.5 -179.1 63.2 77.1 26.7 0 0.0 0 0.0 0 0.0 0 0.0 7 34
276 A 276 TYR Y - 0 0 -78.1 154.6 179.2 -153.1 65.2 114.1 0 0.0 0 0.0 0 0.0 0 0.0 10 42
277 A 277 THR T S e S+ 0 0 -93.8 -30.0 -179.5 14.9 74.8 43.6 298 -3.0 269 -2.4 0 0.0 0 0.0 15 52
278 A 278 ARG R E E DKL - 268 298 -147.8 157.6 172.9 -151.0 50.8 170.6 298 -1.2 298 -3.2 0 0.0 0 0.0 11 59
279 A 279 ILE I E E DKL - 267 297 -126.8 126.8 -178.6 -161.8 20.9 177.6 267 -1.9 267 -1.8 0 0.0 281 -0.5 12 55
280 A 280 ILE I E E DKL - 266 296 -115.6 123.7 177.6 -166.4 11.4 161.0 296 -2.8 296 -2.9 0 0.0 282 -0.8 14 53
281 A 281 GLU E E E D L> T - 0 295 -109.8 93.0 -175.2 -162.6 13.4 148.9 265 -2.1 284 -1.6 279 -0.5 0 0.0 15 59
282 A 282 HIS H G e > TS+ 0 0 -48.6 -34.9 -177.1 67.3 76.3 46.4 294 -0.9 285 -1.6 280 -0.8 0 0.0 15 65
283 A 283 LYS K G G > TS+ 0 0 -65.1 -26.0 -178.6 66.9 89.1 35.7 0 0.0 286 -1.3 0 0.0 0 0.0 13 56
284 A 284 HIS H G G < TS+ 0 0 -70.7 -11.5 177.8 71.1 85.6 49.4 281 -1.6 0 0.0 0 0.0 0 0.0 10 52
285 A 285 PHE F G G < TS+ 0 0 -70.5 -28.1 -178.9 14.3 116.8 37.8 282 -1.6 0 0.0 0 0.0 0 0.0 8 59
286 A 286 ASP D S g < TS- 0 0 -155.8 105.7 -178.7 -104.7 95.2 141.8 283 -1.3 0 0.0 0 0.0 0 0.0 10 49
287 A 287 TYR Y + 0 0 -32.3 120.1 177.6 153.6 51.8 82.7 0 0.0 0 0.0 0 0.0 0 0.0 6 36
288 A 288 VAL V - 0 0 -151.4 151.3 178.9 -132.3 39.6 171.0 0 0.0 290 -0.7 0 0.0 0 0.0 8 33
289 A 289 GLU E + 0 0 -112.1 107.9 -179.4 143.2 43.6 156.9 0 0.0 0 0.0 0 0.0 0 0.0 5 26
290 A 290 THR T - 0 0 -136.4 155.7 179.8 -130.7 53.0 157.6 288 -0.7 0 0.0 0 0.0 0 0.0 7 28
291 A 291 LYS K S S S+ 0 0 -84.7 -13.1 -179.4 52.4 92.9 50.3 0 0.0 0 0.0 0 0.0 0 0.0 7 23
292 A 292 HIS H - 0 0 -114.1 175.4 177.9 -156.2 67.0 127.3 0 0.0 0 0.0 0 0.0 0 0.0 10 31
293 A 293 THR T E E DJ - 256 0 -150.9 147.0 179.0 -137.9 11.8 170.5 256 -1.9 256 -2.9 0 0.0 295 -0.5 16 41
294 A 294 VAL V E E DJ - 255 0 -113.0 126.0 -177.5 -167.5 20.8 162.3 0 0.0 282 -0.9 0 0.0 0 0.0 13 50
295 A 295 VAL V E E DJL - 254 281 -118.1 136.1 -178.9 -158.4 4.1 157.1 254 -2.7 254 -2.3 293 -0.5 0 0.0 13 51
296 A 296 THR T E E DJL - 253 280 -117.8 130.4 176.0 -154.6 4.9 159.7 280 -2.9 280 -2.8 0 0.0 0 0.0 12 49
297 A 297 LYS K E E DJL - 252 279 -99.9 130.0 -177.6 -149.2 15.8 152.6 252 -2.8 252 -2.5 0 0.0 299 -0.5 12 44
298 A 298 GLU E E E DJL - 251 278 -107.1 122.4 -179.2 -177.1 15.3 153.1 278 -3.2 277 -3.0 0 0.0 278 -1.2 14 48
299 A 299 TYR Y E E DJ - 250 0 -120.5 128.8 179.7 -141.3 15.9 165.8 250 -2.6 250 -2.3 297 -0.5 0 0.0 11 48
300 A 300 PRO P E E DJ + 249 0 -86.8 158.2 178.5 168.2 24.6 118.4 0 0.0 0 0.0 0 0.0 0 0.0 14 46
301 A 301 LEU L E E DJ - 248 0 -160.7 158.7 179.9 -86.4 43.1 165.2 248 -1.6 248 -3.2 0 0.0 0 0.0 10 38
302 A 302 GLU E E E DJ - 247 0 -72.5 133.4 179.5 -115.4 50.8 124.2 0 0.0 0 0.0 0 0.0 0 0.0 9 34
303 A 303 TRP W e + 0 0 -73.8 134.9 174.0 175.7 37.5 123.7 246 -2.0 0 0.0 0 0.0 0 0.0 11 35
304 A 304 LYS K t > T - 0 0 -125.9 166.2 178.6 -69.7 50.3 146.3 0 0.0 307 -2.4 0 0.0 0 0.0 5 28
305 A 305 VAL V T T 3 TS+ 0 0 -57.4 129.0 -178.1 35.9 125.3 110.8 0 0.0 0 0.0 0 0.0 0 0.0 4 30
306 A 306 GLY G T T 3 TS+ 0 0 112.3 -28.1 178.2 100.7 95.7 87.2 0 0.0 0 0.0 0 0.0 0 0.0 4 27
307 A 307 ASP D S t < TS- 0 0 -85.0 167.2 176.3 -100.4 83.5 115.6 304 -2.4 0 0.0 0 0.0 0 0.0 7 31
308 A 308 GLU E - 0 0 -86.9 125.6 179.7 -127.2 37.1 141.4 0 0.0 0 0.0 0 0.0 0 0.0 7 45
309 A 309 PRO P + 0 0 -74.5 129.9 -179.7 154.6 43.5 127.4 0 0.0 0 0.0 0 0.0 0 0.0 10 47
310 A 310 TYR Y + 0 0 -121.6 -56.4 -178.7 32.1 57.9 45.9 247 -1.6 0 0.0 0 0.0 0 0.0 8 53
311 A 311 TYR Y E E DI S- 247 0 -115.5 108.6 -179.9 -144.7 71.2 151.3 247 -2.4 247 -1.1 0 0.0 0 0.0 8 53
312 A 312 PRO P E E DI - 246 0 -68.5 135.5 178.0 -128.3 17.3 117.2 0 0.0 314 -1.5 0 0.0 0 0.0 12 53
313 A 313 VAL V e - 0 0 -85.9 87.1 -178.0 -164.2 26.2 132.3 245 -2.7 315 -2.1 0 0.0 0 0.0 9 53
314 A 314 ASN N + 0 0 -71.5 57.1 178.7 129.7 37.1 108.5 312 -1.5 0 0.0 0 0.0 0 0.0 9 43
315 A 315 ASP D S h > TS- 0 0 -105.1 173.9 -177.5 -93.5 73.9 124.9 313 -2.1 319 -2.7 0 0.0 0 0.0 9 36
316 A 316 ASN N H H > TS+ 0 0 -55.9 -43.2 -179.8 56.3 120.5 30.1 0 0.0 320 -2.0 0 0.0 0 0.0 6 25
317 A 317 LYS K H H > > TS+ 0 0 -53.6 -60.6 -179.1 37.7 114.7 10.7 0 0.0 321 -1.6 0 0.0 320 -0.6 6 24
318 A 318 ASN N H H > 3 TS+ 0 0 -62.5 -35.6 179.4 58.8 111.3 32.6 0 0.0 322 -3.1 0 0.0 0 0.0 11 36
319 A 319 MET M H H X 3 TS+ 0 0 -64.7 -29.8 178.7 49.1 106.5 29.7 315 -2.7 323 -1.7 0 0.0 0 0.0 9 34
320 A 320 GLU E H H X < TS+ 0 0 -73.9 -33.7 178.3 51.6 110.5 31.1 316 -2.0 324 -1.2 317 -0.6 0 0.0 8 27
321 A 321 LEU L H H X > TS+ 0 0 -64.0 -51.0 -179.2 50.9 108.6 15.2 317 -1.6 325 -1.6 0 0.0 324 -0.8 11 36
322 A 322 PHE F H H X 3 TS+ 0 0 -55.6 -39.3 179.4 58.3 103.9 30.3 318 -3.1 326 -2.5 0 0.0 0 0.0 11 43
323 A 323 LYS K H H X 3 TS+ 0 0 -61.2 -33.8 178.9 53.4 103.5 29.6 319 -1.7 327 -1.6 0 0.0 0 0.0 8 33
324 A 324 LYS K H H X < TS+ 0 0 -68.4 -40.8 178.6 43.8 111.3 23.6 320 -1.2 328 -1.6 321 -0.8 0 0.0 9 32
325 A 325 TYR Y H H X TS+ 0 0 -70.0 -33.7 178.4 58.7 109.7 29.5 321 -1.6 329 -2.7 0 0.0 0 0.0 12 40
326 A 326 ARG R H H X TS+ 0 0 -61.8 -36.6 178.1 53.1 102.2 31.6 322 -2.5 330 -2.4 0 0.0 0 0.0 8 42
327 A 327 GLU E H H X TS+ 0 0 -64.1 -48.4 179.3 47.2 110.4 17.3 323 -1.6 331 -0.6 0 0.0 0 0.0 8 27
328 A 328 LEU L H H X > TS+ 0 0 -57.0 -44.0 -179.2 48.3 113.4 24.9 324 -1.6 331 -1.1 0 0.0 332 -0.5 8 31
329 A 329 ALA A H H < > TS+ 0 0 -64.5 -37.6 -179.8 62.8 102.0 30.3 325 -2.7 332 -1.3 0 0.0 0 0.0 9 38
330 A 330 SER S H H < 3 TS+ 0 0 -62.8 -14.7 -179.4 48.5 105.7 48.8 326 -2.4 0 0.0 0 0.0 0 0.0 6 25
331 A 331 ARG R H H < < TS+ 0 0 -99.6 -13.9 -177.8 113.1 80.6 54.2 328 -1.1 333 -1.0 327 -0.6 0 0.0 6 19
332 A 332 GLU E h < X T - 0 0 -69.8 100.9 -178.6 -154.0 56.9 119.0 329 -1.3 335 -1.2 328 -0.5 0 0.0 7 28
333 A 333 ASP D T T 3 TS+ 0 0 -33.6 -74.1 -175.3 18.3 81.5 32.4 331 -1.0 0 0.0 0 0.0 0 0.0 4 24
334 A 334 LYS K T e 3 TS+ 0 0 -98.5 19.5 -179.1 101.3 101.3 82.1 0 0.0 227 -3.3 0 0.0 0 0.0 7 34
335 A 335 VAL V E E Ah < T - 227 0 -114.1 134.0 177.3 -163.5 47.8 153.0 332 -1.2 337 -0.6 0 0.0 0 0.0 10 50
336 A 336 ILE I E E Ah - 228 0 -109.6 120.7 -179.7 -150.8 15.9 165.0 227 -2.7 229 -3.0 0 0.0 338 -0.6 8 52
337 A 337 PHE F E E Ah + 229 0 -95.3 120.5 -179.8 149.8 31.8 148.0 335 -0.6 0 0.0 0 0.0 0 0.0 11 57
338 A 338 GLY G e + 0 0 -151.2 157.0 -178.5 50.4 21.7 173.3 229 -2.4 0 0.0 336 -0.6 0 0.0 13 59
339 A 339 GLY G S t > TS- 0 0 104.8 168.8 179.9 -60.8 91.5 106.7 0 0.0 343 -1.7 0 0.0 0 0.0 14 56
340 A 340 ARG R T T 4 >TS+ 0 0 -53.6 -44.6 -177.9 41.6 133.2 31.9 0 0.0 345 -2.2 0 0.0 0 0.0 11 56
341 A 341 LEU L T T 4 >5TS+ 0 0 -74.4 -45.6 -177.9 48.8 114.0 23.3 0 0.0 233 -1.4 0 0.0 344 -0.9 12 61
342 A 342 ALA A T T 4 35TS+ 0 0 -70.3 -19.4 180.0 39.0 120.2 42.6 0 0.0 0 0.0 0 0.0 0 0.0 12 62
343 A 343 GLU E T T < 35TS- 0 0 -111.9 9.0 -179.2 -127.1 102.5 70.9 339 -1.7 0 0.0 0 0.0 0 0.0 10 55
344 A 344 TYR Y T T <5T + 0 0 44.6 56.3 -179.0 118.5 69.3 22.9 341 -0.9 0 0.0 0 0.0 0 0.0 10 54
345 A 345 LYS K S t T - 0 0 -82.0 162.7 -177.6 -104.8 37.1 122.5 0 0.0 352 -2.3 0 0.0 0 0.0 6 49
349 A 349 MET M H H > TS+ 0 0 -57.9 -42.2 -178.2 50.3 119.9 25.1 0 0.0 353 -2.5 0 0.0 0 0.0 9 59
350 A 350 HIS H H H > TS+ 0 0 -66.7 -34.5 178.1 51.7 110.1 27.8 0 0.0 354 -2.1 0 0.0 0 0.0 10 52
351 A 351 GLN Q H H > TS+ 0 0 -65.1 -44.4 -178.9 46.2 111.2 21.8 0 0.0 355 -2.2 0 0.0 0 0.0 8 43
352 A 352 VAL V H H X TS+ 0 0 -67.1 -40.5 179.1 49.8 112.4 25.2 348 -2.3 356 -2.2 0 0.0 0 0.0 13 54
353 A 353 ILE I H H X TS+ 0 0 -61.1 -42.7 179.1 49.3 112.3 23.6 349 -2.5 357 -2.2 0 0.0 0 0.0 12 54
354 A 354 SER S H H X TS+ 0 0 -64.1 -38.4 179.6 51.3 109.6 29.4 350 -2.1 358 -1.9 0 0.0 0 0.0 9 41
355 A 355 ALA A H H X TS+ 0 0 -68.0 -36.7 -179.7 49.5 110.2 28.8 351 -2.2 359 -1.8 0 0.0 0 0.0 11 45
356 A 356 ALA A H H X TS+ 0 0 -69.6 -41.8 179.0 51.7 108.7 26.6 352 -2.2 360 -2.0 0 0.0 0 0.0 14 51
357 A 357 LEU L H H X TS+ 0 0 -62.1 -44.6 179.3 48.7 110.4 20.7 353 -2.2 361 -2.0 0 0.0 0 0.0 11 43
358 A 358 TYR Y H H X TS+ 0 0 -60.9 -42.2 -178.8 52.8 110.1 22.3 354 -1.9 362 -2.8 0 0.0 0 0.0 8 35
359 A 359 GLN Q H H X TS+ 0 0 -63.9 -37.0 178.2 47.4 108.9 32.5 355 -1.8 363 -1.1 0 0.0 0 0.0 9 42
360 A 360 VAL V H H X TS+ 0 0 -73.8 -32.0 177.9 49.2 113.3 32.1 356 -2.0 364 -1.7 0 0.0 0 0.0 11 46
361 A 361 LYS K H H X TS+ 0 0 -68.6 -42.6 179.7 50.5 111.2 22.1 357 -2.0 365 -1.4 0 0.0 0 0.0 8 29
362 A 362 ASN N H H < TS+ 0 0 -64.8 -26.6 179.6 52.0 109.0 44.3 358 -2.8 0 0.0 0 0.0 0 0.0 8 24
363 A 363 ILE I H H < TS+ 0 0 -77.7 -38.3 -179.2 45.2 112.2 29.3 359 -1.1 0 0.0 0 0.0 0 0.0 8 38
364 A 364 MET M H H < TS+ 0 0 -79.9 -19.1 179.0 80.2 90.2 49.9 360 -1.7 0 0.0 0 0.0 0 0.0 7 28
365 A 365 SER S S h < TS- 0 0 -52.4 -41.3 179.0 -17.4 124.4 26.1 361 -1.4 0 0.0 0 0.0 0 0.0 6 13
366 A 366 THR T 0 0 -168.8 117.7 178.2 999.9 999.9 141.1 0 0.0 0 0.0 0 0.0 0 0.0 5 13
367 A 367 ASP D 0 0 -83.4 999.9 999.9 999.9 999.9 109.6 0 0.0 0 0.0 0 0.0 0 0.0 4 23
1i8tA.pdb
1I8T ISOMERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEE SHHHHHHHHHHGGGT EEEE SSSSSSGGG EEEETTEEEETTS EEES HHHHHHHHTTS B EEEETTEEEESSBSHHHH Kabs/Sand
chirality -+---+-+-++++++++++++-+-----+-+-+-+--++------+----+---+-++-+-++++++++++----+--+----+--+-+--+-+-++++ chirality
bends S SSSSSSSSSSSSSS SSSSSSSSS SSS SSS S SSSSSSSSSSS SS SSSSSSSS bends
turns TTTTTTTTTTTTTTTT TTTTT TTTT TTTT TTTTTTTTTTTT TTTT TTTTT turns
5-turns >5555< 5-turns
3-turns >>><<< >>3<< >33< >33< >33< >33< >33< 3-turns
bridge-2 bbbb ccc GGGG bridge-2
bridge-1 a*aaaa bbbb DDDD DDDD EEE A fff GGGG b bridge-1
sheets AAAAAA AAAA BBBB BBBB CCC DDDD DDDD sheets
4-turns >>>>XXXX>>>XX>>>X 4-turns
summary EEEEEEe hHHHHHHHHHHhGGgteEEEEeSSSSSgGGGeEEEETTEEEEeTt EEEShHHHHHHHHhTt B eEEEETTEEEEeSBhHHHH summary
sequence MYDYIIVGSGLFGAVCANELKKLNKKVLVIEKRNHIGGNAYTEDCEGIQIHKYGAHIFHTNDKYIWDYVNDLVEFNRFTNSPLAIYKDKLFNLPFNMNTF sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHH HHHHHHHHHHHTTTT SHHHHHHHHHHHHHHHHHTHHHHHHHHSS GGGS TTSS B SSS S SEEE BTT HHHHHHH Kabs/Sand
chirality +++-+++-++++++++++++++--+--++-++++++++--+++++++++++++++-+--+++--+++-----+-+-+-+-+-+-+++---+--+++++++ chirality
bends SSSS SSSSSSSSSSSSSSS SSSSSSSSSS SSSSSSSSSSSSSSSSSS SSSS SSSS SSS S S SS SSSSSSS bends
turns TTTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTT TTTTTTTTTTT turns
5-turns >>>55<<< 5-turns
3-turns >3>X3X<3< >33< >>3<<>33< >33< 3-turns
bridge-2 bridge-2
bridge-1 b EEE A bridge-1
sheets CCC sheets
4-turns X<<<< >>>>XXXXX<<>>>XXX<>XX<<>>XX<<<< >444< >>>>XXX< 4-turns
summary HHHHh hHHHHHHHHHHHhTTTt hHHHHHHHHHHHHHHHHHhHHHHHHHHhSgGGGgtTTtS B SSS S SEEE BTThHHHHHHH summary
sequence HQMWGVKDPQEAQNIINAQKKKYGDKVPENLEEQAISLVGEDLYQALIKGYTEKQWGRSAKELPAFIIKRIPVRFTFDNNYFSDRYQGIPVGGYTKLIEK sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHTTSEEE S GGGSHHHHHTTEEEEEE S HHHHTTTTT EEEEEEEEEEESSS SSSSSEEEE TTSS SEEEEGGGGS S EEEEEEEE Kabs/Sand
chirality ++++-+--++--+++++++++++-+---++--++++--++----+-------+---+-++--+-++---+-++-+-+----++++-+-+-+--------+ chirality
bends SSSSS S SSSSSSSSSSS S S SSSSS SSS SSS SSSSS SSSS S SSSSS S bends
turns TTTTT TTTTTTTTTTTTT TTTTTTTTTTT TTTT TTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >>3<< >>><<< >>3X<><3< >33< >>><<< 3-turns
bridge-2 hhh JJJJJJJJJJ KKK LLLL LLLL bridge-2
bridge-1 ccc a*aaaa II fff KKK JJJJJJJJ bridge-1
sheets AAA AAAAAA DDDDDDDDDDD DDDD DDDD DDDDDDDD sheets
4-turns <<< >>>4<<< >>44<< 4-turns
summary HHhTtEEE S gGGGhHHHHHheEEEEEEeShHHHHhTTTTt eEEEEEEEEEEESSS SSSSeEEEEetTTtS eEEEEeGGGg S EEEEEEEE summary
sequence MLEGVDVKLGIDFLKDKDSLASKAHRIIYTGPIDQYFDYRFGALEYRSLKFETERHEFPNFQGNAVINFTDANVPYTRIIEHKHFDYVETKHTVVTKEYP sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand EE TTS EE SHHHHHHHHHHHHHHHH TTEEE STTTTTS HHHHHHHHHHHHHHHHS Kabs/Sand
chirality --+-++--++---+-++++++++++++++++-++--++-+++-+----++++++++++++++++- chirality
bends SSS S SSSSSSSSSSSSSSSSS SS SSSSS S SSSSSSSSSSSSSSSSS bends
turns TTTT TTTTTTTTTTTTTTTTTTTTT TTTTTTT TTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33<>33< >>333< 3-turns
bridge-2 bridge-2
bridge-1 JJ II hhh bridge-1
sheets DD DD AAA sheets
4-turns >>>>XXXXXXXXXX<<<< >444< >>>>XXXXXXXXXX<<<< 4-turns
summary EEetTTt EEe hHHHHHHHHHHHHHHHHhTeEEEetTTTTTt hHHHHHHHHHHHHHHHHh summary
sequence LEWKVGDEPYYPVNDNKNMELFKKYRELASREDKVIFGGRLAEYKYYDMHQVISAALYQVKNIMSTD sequence
310 320 330 340 350 360