Secondary structure calculation program - copyright by David Keith Smith, 1989
3thiA.pdb
3THI TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 362
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 9 ILE I e 0 0 999.9 131.0 178.4 999.9 999.9 999.9 0 0.0 33 -1.8 0 0.0 0 0.0 5 27
2 A 10 THR T E E Aa - 33 0 -121.5 129.0 178.6 -156.7 999.9 170.3 0 0.0 0 0.0 0 0.0 0 0.0 7 30
3 A 11 LEU L E E Aa - 34 0 -108.7 132.1 177.6 -140.1 11.1 156.7 33 -3.3 35 -3.1 0 0.0 5 -0.6 12 50
4 A 12 LYS K E E Aa - 35 0 -90.4 121.2 -176.3 -179.7 31.1 146.1 0 0.0 52 -1.9 0 0.0 51 -1.1 12 46
5 A 13 VAL V E E Aab - 36 52 -126.6 146.7 177.4 -162.3 19.7 162.2 35 -1.5 37 -2.9 3 -0.6 0 0.0 12 63
6 A 14 ALA A E E A b - 0 53 -131.6 118.4 177.7 -156.5 9.6 171.5 52 -1.9 54 -1.5 0 0.0 0 0.0 12 62
7 A 15 ILE I - 0 0 -84.2 165.2 179.9 -79.3 43.7 115.9 0 0.0 0 0.0 0 0.0 0 0.0 13 67
8 A 16 TYR Y - 0 0 -69.2 116.3 -179.2 -158.5 40.5 125.2 0 0.0 0 0.0 0 0.0 0 0.0 12 65
9 A 17 PRO P S S S+ 0 0 -68.8 -23.9 -178.9 80.1 74.1 43.5 0 0.0 11 -1.5 0 0.0 0 0.0 8 48
10 A 18 TYR Y + 0 0 -88.7 64.9 179.0 104.1 69.2 115.1 0 0.0 0 0.0 0 0.0 0 0.0 5 54
11 A 19 VAL V S S S- 0 0 -135.4 156.9 -179.9 -108.5 82.5 157.7 9 -1.5 0 0.0 0 0.0 0 0.0 9 59
12 A 20 PRO P S S S+ 0 0 -55.5 -37.5 -179.6 18.9 113.0 29.6 0 0.0 0 0.0 0 0.0 0 0.0 9 49
13 A 21 ASP D h > T + 0 0 -141.6 94.3 179.8 175.6 61.5 141.4 0 0.0 17 -0.8 0 0.0 0 0.0 7 47
14 A 22 PRO P H H > TS+ 0 0 -63.1 -37.1 -179.8 63.4 81.9 33.1 0 0.0 18 -2.4 0 0.0 0 0.0 11 50
15 A 23 ALA A H H > TS+ 0 0 -58.0 -37.7 179.6 58.0 95.9 32.4 0 0.0 19 -3.1 0 0.0 0 0.0 6 40
16 A 24 ARG R H H > TS+ 0 0 -62.8 -35.1 177.6 46.5 108.8 30.0 0 0.0 20 -2.3 0 0.0 0 0.0 11 45
17 A 25 PHE F H H X TS+ 0 0 -71.1 -47.5 178.5 48.7 112.2 20.2 13 -0.8 21 -3.3 0 0.0 0 0.0 14 62
18 A 26 GLN Q H H X TS+ 0 0 -56.8 -49.3 180.0 44.3 115.8 18.4 14 -2.4 22 -2.7 0 0.0 0 0.0 11 52
19 A 27 ALA A H H X TS+ 0 0 -62.1 -44.0 179.9 50.8 113.7 21.9 15 -3.1 23 -2.7 0 0.0 0 0.0 9 44
20 A 28 ALA A H H X TS+ 0 0 -58.4 -49.1 -179.9 46.0 113.0 19.3 16 -2.3 24 -2.7 0 0.0 0 0.0 12 48
21 A 29 VAL V H H X TS+ 0 0 -61.2 -45.7 180.0 48.8 112.8 25.2 17 -3.3 25 -2.7 0 0.0 0 0.0 11 56
22 A 30 LEU L H H X TS+ 0 0 -61.2 -48.4 179.8 47.0 113.5 18.8 18 -2.7 26 -2.9 0 0.0 0 0.0 9 47
23 A 31 ASP D H H X TS+ 0 0 -59.8 -51.6 179.9 43.0 116.3 19.1 19 -2.7 27 -1.2 0 0.0 0 0.0 8 39
24 A 32 GLN Q H H X TS+ 0 0 -65.0 -34.9 178.5 50.5 114.9 31.1 20 -2.7 28 -0.6 0 0.0 0 0.0 11 38
25 A 33 TRP W H H X > TS+ 0 0 -66.9 -48.1 179.5 52.9 107.7 19.7 21 -2.7 29 -2.9 0 0.0 28 -1.1 11 46
26 A 34 GLN Q H H < 3 TS+ 0 0 -58.3 -27.6 -179.3 67.5 97.7 41.3 22 -2.9 0 0.0 0 0.0 0 0.0 10 34
27 A 35 ARG R H H < 3 TS+ 0 0 -65.3 -30.6 -179.5 16.5 120.5 33.8 23 -1.2 0 0.0 0 0.0 0 0.0 7 25
28 A 36 GLN Q H H < < TS+ 0 0 -115.6 -20.1 -179.9 30.6 140.3 50.8 25 -1.1 0 0.0 24 -0.6 0 0.0 6 27
29 A 37 GLU E h < > T + 0 0 -139.8 63.3 -179.6 155.6 61.8 118.2 25 -2.9 32 -1.4 0 0.0 0 0.0 7 29
30 A 38 PRO P T T 3 TS+ 0 0 -63.6 -22.8 -179.4 57.3 74.5 42.4 0 0.0 0 0.0 0 0.0 0 0.0 8 23
31 A 39 GLY G T T 3 TS+ 0 0 -89.2 -1.6 179.3 83.6 88.8 64.2 0 0.0 33 -0.7 0 0.0 0 0.0 6 21
32 A 40 VAL V S t < TS- 0 0 -107.3 113.5 -178.9 -142.3 74.5 156.8 29 -1.4 0 0.0 0 0.0 0 0.0 9 33
33 A 41 LYS K E E Aa - 2 0 -75.7 145.9 178.2 -145.9 6.0 113.3 1 -1.8 3 -3.3 31 -0.7 0 0.0 8 32
34 A 42 LEU L E E Aa - 3 0 -113.2 132.8 177.7 -163.8 6.1 160.2 0 0.0 36 -0.6 0 0.0 0 0.0 9 44
35 A 43 GLU E E E Aa - 4 0 -117.8 94.1 -179.2 -148.1 16.8 150.7 3 -3.1 5 -1.5 0 0.0 0 0.0 8 39
36 A 44 PHE F E E Aa - 5 0 -66.9 126.4 -178.7 -172.1 19.4 117.7 34 -0.6 0 0.0 0 0.0 0 0.0 9 42
37 A 45 THR T e - 0 0 -117.1 158.8 178.0 -114.8 28.1 139.8 5 -2.9 39 -0.7 0 0.0 0 0.0 9 37
38 A 46 ASP D + 0 0 -96.1 113.4 179.5 159.3 47.8 152.5 0 0.0 0 0.0 0 0.0 0 0.0 7 35
39 A 47 TRP W - 0 0 -140.8 131.3 -179.2 -165.7 22.6 170.5 37 -0.7 41 -0.5 0 0.0 0 0.0 11 40
40 A 48 ASP D t > > T - 0 0 -120.8 117.3 -179.9 -159.8 12.5 163.8 0 0.0 43 -1.4 0 0.0 44 -0.8 9 38
41 A 49 SER S T T 4 3 TS+ 0 0 -63.4 -24.7 179.6 66.4 91.9 39.4 39 -0.5 0 0.0 0 0.0 0 0.0 11 54
42 A 50 TYR Y T T 4 3 TS+ 0 0 -70.3 -20.8 -179.5 17.4 119.6 46.4 0 0.0 0 0.0 0 0.0 0 0.0 6 48
43 A 51 SER S T T 4 < TS+ 0 0 -136.3 13.5 179.8 46.0 124.5 77.1 40 -1.4 0 0.0 0 0.0 0 0.0 5 34
44 A 52 ALA A t < T - 0 0 -160.1 147.6 176.8 -131.8 62.7 171.2 40 -0.8 0 0.0 0 0.0 0 0.0 7 35
45 A 53 ASP D - 0 0 -90.3 161.3 -179.6 -75.3 56.5 122.9 0 0.0 0 0.0 0 0.0 0 0.0 6 45
46 A 54 PRO P - 0 0 -61.8 122.6 179.0 -127.8 48.3 114.5 0 0.0 0 0.0 0 0.0 0 0.0 10 50
47 A 55 PRO P t > T - 0 0 -68.3 146.3 180.0 -116.3 21.4 117.7 0 0.0 50 -2.0 0 0.0 0 0.0 5 38
48 A 56 ASP D T T 3 TS+ 0 0 -52.4 -32.6 -178.9 47.2 115.5 36.3 0 0.0 0 0.0 0 0.0 0 0.0 8 33
49 A 57 ASP D T T 3 TS+ 0 0 -95.3 6.6 177.3 100.8 83.8 70.4 0 0.0 51 -0.9 0 0.0 0 0.0 7 34
50 A 58 LEU L t < T - 0 0 -93.2 106.5 -177.3 -176.4 50.7 147.7 47 -2.0 0 0.0 0 0.0 0 0.0 14 47
51 A 59 ASP D e + 0 0 -71.9 -47.5 -179.4 15.5 63.9 29.0 4 -1.1 269 -2.5 49 -0.9 0 0.0 14 57
52 A 60 VAL V E E AbC S+ 5 268 -133.3 140.1 -177.9 160.9 71.5 175.1 4 -1.9 6 -1.9 0 0.0 0 0.0 15 71
53 A 61 PHE F E E AbC - 6 267 -157.3 157.0 179.5 -124.3 34.6 172.1 267 -2.1 267 -3.2 0 0.0 0 0.0 14 73
54 A 62 VAL V E E A C + 0 266 -109.0 129.5 -178.3 179.4 33.9 156.4 6 -1.5 0 0.0 0 0.0 0 0.0 12 70
55 A 63 LEU L E E A C - 0 265 -129.1 158.0 176.6 -103.8 35.8 152.0 265 -2.4 265 -2.2 0 0.0 0 0.0 13 65
56 A 64 ASP D E E A C> T - 0 264 -78.6 130.1 -178.5 -128.0 35.5 135.1 0 0.0 59 -2.0 0 0.0 0 0.0 12 66
57 A 65 SER S G e > TS+ 0 0 -60.1 -8.6 177.9 78.5 100.7 58.4 263 -3.1 342 -0.6 0 0.0 60 -0.5 16 71
58 A 66 ILE I G T 3 TS+ 0 0 -67.0 -27.3 -179.8 44.9 100.8 30.9 0 0.0 0 0.0 0 0.0 0 0.0 11 68
59 A 67 PHE F G h > < TS+ 0 0 -90.8 -4.8 -179.0 93.9 88.5 60.1 56 -2.0 63 -2.4 0 0.0 0 0.0 15 62
60 A 68 LEU L H H > < TS+ 0 0 -54.4 -52.4 -179.7 50.8 81.8 26.5 57 -0.5 64 -2.7 0 0.0 0 0.0 14 68
61 A 69 SER S H H > TS+ 0 0 -55.2 -43.9 177.8 48.0 112.3 26.8 342 -0.6 65 -2.7 0 0.0 0 0.0 14 54
62 A 70 HIS H H H > TS+ 0 0 -62.5 -52.5 -179.8 47.1 112.7 18.8 0 0.0 66 -1.8 0 0.0 0 0.0 11 49
63 A 71 PHE F H H < >TS+ 0 0 -58.2 -41.0 179.8 47.0 115.5 27.1 59 -2.4 68 -2.3 0 0.0 69 -0.7 13 56
64 A 72 VAL V H H < >5TS+ 0 0 -66.1 -54.4 -178.9 45.7 112.7 14.7 60 -2.7 67 -1.9 0 0.0 0 0.0 11 49
65 A 73 ASP D H H < 35TS+ 0 0 -62.4 -25.0 179.1 57.8 109.2 41.1 61 -2.7 0 0.0 0 0.0 0 0.0 8 39
66 A 74 ALA A T h < 35TS- 0 0 -82.7 -5.3 179.0 -117.1 114.7 59.4 62 -1.8 0 0.0 0 0.0 0 0.0 6 32
67 A 75 GLY G T T <5TS+ 0 0 76.9 25.0 -179.5 125.7 77.5 43.6 64 -1.9 0 0.0 0 0.0 0 0.0 7 31
68 A 76 TYR Y e T - 0 0 -76.5 163.8 -179.7 -100.9 37.2 115.9 71 -0.6 76 -1.1 0 0.0 0 0.0 8 33
74 A 82 SER S G G > TS+ 0 0 -57.0 -22.8 178.8 60.6 127.3 40.9 0 0.0 77 -0.8 0 0.0 0 0.0 5 29
75 A 83 GLN Q G G 3 TS+ 0 0 -70.1 -38.2 -178.3 52.7 100.9 31.9 0 0.0 0 0.0 0 0.0 0 0.0 6 24
76 A 84 ASP D G G < TS+ 0 0 -84.7 11.3 -179.8 88.9 91.5 77.2 73 -1.1 78 -0.5 0 0.0 0 0.0 8 40
77 A 85 ILE I g X T - 0 0 -116.3 121.2 -179.6 -143.8 69.1 163.5 74 -0.8 80 -0.5 0 0.0 0 0.0 10 47
78 A 86 ASP D T T 3 TS- 0 0 -86.8 128.8 179.8 -14.6 75.9 135.7 76 -0.5 0 0.0 0 0.0 0 0.0 7 42
79 A 87 GLN Q T g > > T + 0 0 46.8 54.0 179.6 173.0 69.7 29.9 0 0.0 82 -1.9 0 0.0 83 -0.5 6 37
80 A 88 ALA A G G 4 X TS+ 0 0 -58.6 -26.7 -179.5 69.4 71.1 37.8 77 -0.5 83 -1.0 0 0.0 0 0.0 7 44
81 A 89 GLU E G G 4 3 TS+ 0 0 -68.4 -16.4 179.9 52.1 95.6 49.9 0 0.0 0 0.0 0 0.0 0 0.0 5 28
82 A 90 ASP D G G 4 < TS+ 0 0 -94.2 -13.5 179.0 96.5 89.9 54.8 79 -1.9 312 -2.8 0 0.0 0 0.0 8 36
83 A 91 VAL V B B < B < TS- 311 0 -76.7 141.4 178.5 -97.6 92.9 120.8 80 -1.0 0 0.0 79 -0.5 0 0.0 12 55
84 A 92 LEU L h > > T - 0 0 -61.7 124.9 -179.6 -132.2 31.7 119.1 310 -3.2 88 -2.6 0 0.0 87 -0.7 11 54
85 A 93 PRO P H H > 3 TS+ 0 0 -45.9 -48.3 -179.1 49.6 105.3 28.9 0 0.0 89 -2.6 0 0.0 0 0.0 6 41
86 A 94 PHE F H H > 3 TS+ 0 0 -66.0 -28.8 180.0 49.8 112.3 32.7 0 0.0 90 -1.9 0 0.0 0 0.0 10 52
87 A 95 ALA A H H > < TS+ 0 0 -73.2 -49.2 -179.5 45.9 111.5 17.8 84 -0.7 91 -0.6 0 0.0 0 0.0 14 59
88 A 96 LEU L H H < > TS+ 0 0 -60.4 -38.9 -179.8 49.5 114.8 25.7 84 -2.6 91 -0.9 0 0.0 0 0.0 13 59
89 A 97 GLN Q H H < > TS+ 0 0 -68.1 -39.5 179.7 57.5 104.5 27.8 85 -2.6 92 -1.7 0 0.0 0 0.0 8 51
90 A 98 GLY G H H < 3 TS+ 0 0 -68.4 -8.4 -179.8 62.6 99.2 53.5 86 -1.9 0 0.0 0 0.0 0 0.0 12 61
91 A 99 ALA A T h < < TS+ 0 0 -97.8 5.8 -179.6 99.8 85.9 70.6 88 -0.9 98 -3.1 87 -0.6 0 0.0 14 66
92 A 100 LYS K E E BE < T + 97 0 -101.1 142.0 178.0 164.3 38.9 140.7 89 -1.7 0 0.0 0 0.0 0 0.0 11 55
93 A 101 ARG R E E BE > TS+ 96 0 -152.2 134.4 -179.8 7.2 70.2 169.8 96 -2.9 96 -1.5 0 0.0 0 0.0 9 45
94 A 102 ASN N T T 3 TS- 0 0 62.4 33.4 -179.6 -57.9 132.9 32.6 0 0.0 0 0.0 0 0.0 0 0.0 4 30
95 A 103 GLY G T T 3 TS+ 0 0 74.0 10.4 -178.8 106.7 118.8 57.1 0 0.0 0 0.0 0 0.0 0 0.0 5 22
96 A 104 GLU E E E BE < TS- 93 0 -126.4 147.3 176.9 -122.0 73.0 156.1 93 -1.5 93 -2.9 0 0.0 0 0.0 9 35
97 A 105 VAL V E E BEA + 92 72 -81.0 124.4 -178.6 176.3 30.7 136.9 72 -0.8 72 -3.3 0 0.0 0 0.0 13 54
98 A 106 TYR Y e + 0 0 -113.0 3.9 -179.4 25.4 58.7 66.5 91 -3.1 0 0.0 0 0.0 0 0.0 14 61
99 A 107 GLY G - 0 0 -164.2 151.6 179.2 -121.7 68.9 171.1 0 0.0 0 0.0 0 0.0 0 0.0 12 80
100 A 108 LEU L E E AF - 266 0 -102.5 111.2 179.9 -121.1 37.9 154.4 266 -2.5 266 -2.5 0 0.0 0 0.0 14 69
101 A 109 PRO P E E AF + 265 0 -52.3 120.5 -179.1 157.3 45.7 106.5 0 0.0 0 0.0 0 0.0 0 0.0 15 74
102 A 110 GLN Q E E A* + 0 0 -114.7 -45.2 -179.7 21.4 60.7 43.4 264 -2.5 310 -0.7 0 0.0 0 0.0 15 78
103 A 111 ILE I E E AFG - 264 309 -133.5 138.7 177.1 -163.5 58.5 171.1 264 -1.8 264 -2.9 0 0.0 0 0.0 11 80
104 A 112 LEU L E E AFG - 263 308 -115.0 151.2 -179.0 -167.8 15.1 150.1 308 -3.3 308 -1.1 0 0.0 0 0.0 14 71
105 A 113 CYS C E E AF + 262 0 -147.6 146.1 178.7 156.8 15.6 174.9 262 -2.1 262 -2.6 0 0.0 0 0.0 11 64
106 A 114 THR T e - 0 0 -161.2 148.0 176.8 -106.4 40.9 170.2 0 0.0 232 -0.8 0 0.0 0 0.0 10 64
107 A 115 ASN N E E CH - 231 0 -71.6 149.8 178.1 -166.9 39.7 120.0 0 0.0 0 0.0 0 0.0 0 0.0 10 62
108 A 116 LEU L E E CH - 230 0 -134.9 158.0 177.3 -109.6 26.0 157.9 230 -2.5 230 -1.6 0 0.0 110 -0.8 12 63
109 A 117 LEU L E E CHI - 229 248 -93.1 109.8 179.0 -165.1 35.3 146.1 248 -3.7 248 -0.8 0 0.0 0 0.0 12 62
110 A 118 PHE F E E CHI + 228 247 -96.5 134.8 177.7 163.3 15.4 141.1 228 -3.9 228 -2.2 108 -0.8 0 0.0 12 69
111 A 119 TYR Y E E CHI - 227 246 -141.6 167.9 -179.0 -87.7 39.6 156.1 246 -2.7 246 -2.6 0 0.0 0 0.0 13 59
112 A 120 ARG R E E C I> T - 0 245 -86.3 144.6 -179.1 -109.1 39.2 126.4 226 -0.5 115 -2.5 0 0.0 0 0.0 10 47
113 A 121 LYS K T e 3 TS+ 0 0 -30.3 -61.6 -178.5 38.9 114.5 38.0 244 -1.2 0 0.0 0 0.0 0 0.0 8 32
114 A 122 GLY G T T 3 TS+ 0 0 -81.6 5.1 -179.6 100.5 88.2 67.3 0 0.0 116 -1.5 0 0.0 0 0.0 4 20
115 A 123 ASP D h > X T + 0 0 -91.1 72.6 -179.1 163.6 41.1 123.7 112 -2.5 119 -0.9 0 0.0 118 -0.8 8 31
116 A 124 LEU L H H > > T + 0 0 -58.0 -39.2 -179.5 64.3 66.5 29.8 114 -1.5 120 -0.7 0 0.0 119 -0.7 7 25
117 A 125 LYS K H H 4 > TS+ 0 0 -56.0 -37.4 179.1 46.2 103.3 35.7 0 0.0 120 -0.5 0 0.0 0 0.0 7 32
118 A 126 ILE I H H 4 X TS+ 0 0 -77.9 -19.8 179.4 69.7 102.0 44.5 115 -0.8 121 -1.1 0 0.0 0 0.0 10 42
119 A 127 GLY G H H < < TS+ 0 0 -68.7 -23.3 -180.0 51.6 96.1 42.5 115 -0.9 0 0.0 116 -0.7 0 0.0 10 35
120 A 128 GLN Q T h < < TS+ 0 0 -92.2 -3.1 179.8 113.5 83.1 61.9 116 -0.7 0 0.0 117 -0.5 0 0.0 6 31
121 A 129 VAL V t < T + 0 0 -73.6 123.6 -179.3 169.2 33.1 124.9 118 -1.1 0 0.0 0 0.0 0 0.0 10 38
122 A 130 ASP D + 0 0 -109.1 -21.7 179.1 23.7 61.7 52.2 0 0.0 251 -2.6 0 0.0 0 0.0 10 39
123 A 131 ASN N B h > c TS- 251 0 -139.9 171.7 -177.8 -101.1 82.5 153.5 0 0.0 127 -1.6 0 0.0 0 0.0 11 48
124 A 132 ILE I H H > TS+ 0 0 -66.1 -29.6 178.8 54.6 118.0 38.4 251 -1.7 128 -2.1 0 0.0 0 0.0 15 59
125 A 133 TYR Y H H > TS+ 0 0 -73.2 -34.0 177.0 47.2 109.5 31.7 0 0.0 129 -1.5 0 0.0 0 0.0 10 46
126 A 134 GLU E H H > TS+ 0 0 -72.9 -30.8 178.8 54.0 110.9 33.3 0 0.0 130 -0.6 0 0.0 0 0.0 9 36
127 A 135 LEU L H H X > TS+ 0 0 -67.3 -42.8 179.6 52.8 105.6 25.0 123 -1.6 131 -2.7 0 0.0 130 -0.9 12 51
128 A 136 TYR Y H H X 3 TS+ 0 0 -61.3 -38.9 179.4 57.4 102.3 30.9 124 -2.1 132 -1.8 0 0.0 0 0.0 11 46
129 A 137 LYS K H H < 3 TS+ 0 0 -64.5 -20.5 -179.2 40.2 115.1 42.6 125 -1.5 0 0.0 0 0.0 0 0.0 7 31
130 A 138 LYS K H H < < TS+ 0 0 -94.8 -48.3 -179.6 18.4 131.9 30.4 127 -0.9 0 0.0 126 -0.6 0 0.0 8 37
131 A 139 ILE I H H < TS- 0 0 -99.4 -23.7 179.6 -169.8 89.1 45.5 127 -2.7 0 0.0 0 0.0 0 0.0 12 47
132 A 140 GLY G h < T - 0 0 67.9 -163.0 -179.6 -17.7 42.6 98.8 128 -1.8 0 0.0 0 0.0 0 0.0 9 36
133 A 141 THR T - 0 0 -80.7 142.6 176.6 -110.5 69.3 122.6 0 0.0 0 0.0 0 0.0 0 0.0 10 40
134 A 142 SER S - 0 0 -65.3 147.7 179.1 -164.7 24.7 115.1 197 -3.3 0 0.0 0 0.0 0 0.0 12 41
135 A 143 HIS H + 0 0 -123.5 23.2 180.0 56.4 66.0 86.9 0 0.0 0 0.0 0 0.0 0 0.0 5 32
136 A 144 SER S - 0 0 -155.8 142.0 -180.0 -158.0 55.4 168.0 0 0.0 0 0.0 0 0.0 0 0.0 7 31
137 A 145 GLU E + 0 0 -98.8 1.2 -178.7 126.9 55.6 66.2 0 0.0 0 0.0 0 0.0 0 0.0 10 29
138 A 146 GLN Q - 0 0 -61.7 147.4 -180.0 -101.2 66.4 102.1 0 0.0 0 0.0 0 0.0 0 0.0 8 33
139 A 147 ILE I S S S+ 0 0 -117.4 115.2 0.5 23.5 105.8 161.2 0 0.0 0 0.0 0 0.0 0 0.0 7 43
140 A 148 PRO P S S S- 0 0 -87.1 175.7 179.4 -109.4 102.1 57.7 0 0.0 0 0.0 0 0.0 0 0.0 9 44
141 A 149 PRO P - 0 0 -57.4 160.4 179.6 -83.5 47.9 96.4 0 0.0 0 0.0 0 0.0 0 0.0 15 46
142 A 150 PRO P e > T - 0 0 -64.9 161.3 178.7 -69.4 65.6 105.0 0 0.0 225 -2.1 0 0.0 145 -1.9 10 36
143 A 151 GLN Q E E CjD3 TS- 225 224 -51.4 131.1 179.3 -6.5 116.9 102.5 0 0.0 0 0.0 0 0.0 0 0.0 8 33
144 A 152 ASN N E E C* 3 TS+ 0 0 50.3 30.8 179.9 117.9 109.1 43.3 223 -2.5 0 0.0 225 -0.8 0 0.0 9 44
145 A 153 LYS K E E C* < T - 0 0 -132.8 124.5 177.6 -21.5 62.9 168.5 142 -1.9 0 0.0 0 0.0 0 0.0 12 48
146 A 154 GLY G E E C* S- 0 0 84.0 -175.8 180.0 -47.9 82.4 97.8 0 0.0 226 -3.1 0 0.0 227 -2.2 15 56
147 A 155 LEU L E E Cj - 227 0 -103.9 136.4 175.8 -152.8 35.5 146.8 198 -1.7 149 -0.6 0 0.0 0 0.0 16 70
148 A 156 LEU L E E Cj + 228 0 -106.5 121.0 178.6 148.9 34.3 160.7 227 -1.9 229 -2.8 0 0.0 0 0.0 15 72
149 A 157 ILE I E E Cj - 229 0 -157.2 136.6 178.9 -127.9 45.4 161.3 147 -0.6 151 -0.7 0 0.0 0 0.0 12 72
150 A 158 ASN N e + 0 0 -86.2 111.7 178.6 148.1 42.3 140.4 229 -0.6 0 0.0 0 0.0 0 0.0 10 59
151 A 159 MET M + 0 0 -128.6 19.3 179.1 124.1 33.0 86.9 204 -2.5 0 0.0 149 -0.7 0 0.0 9 56
152 A 160 ALA A + 0 0 -79.2 150.3 -179.7 49.5 48.8 121.7 0 0.0 0 0.0 0 0.0 0 0.0 10 43
153 A 161 GLY G S h > TS- 0 0 91.6 132.4 -178.6 -112.0 80.0 70.8 0 0.0 157 -1.7 0 0.0 0 0.0 7 39
154 A 162 GLY G H H > TS+ 0 0 -66.4 -39.3 -179.3 51.5 113.8 29.7 0 0.0 158 -2.7 0 0.0 0 0.0 10 37
155 A 163 THR T H H > TS+ 0 0 -69.2 -33.8 178.6 53.7 107.6 32.0 0 0.0 159 -2.6 0 0.0 0 0.0 8 47
156 A 164 THR T H H > TS+ 0 0 -63.3 -50.8 179.0 43.0 112.9 16.4 0 0.0 160 -2.6 0 0.0 0 0.0 9 55
157 A 165 LYS K H H X TS+ 0 0 -59.7 -46.8 179.5 50.7 114.4 22.8 153 -1.7 161 -2.7 0 0.0 0 0.0 11 54
158 A 166 ALA A H H X TS+ 0 0 -59.2 -39.4 178.7 48.8 112.1 27.7 154 -2.7 162 -2.1 0 0.0 0 0.0 12 55
159 A 167 SER S H H X TS+ 0 0 -68.0 -42.1 179.5 48.9 110.2 27.4 155 -2.6 163 -2.0 0 0.0 0 0.0 8 63
160 A 168 MET M H H X TS+ 0 0 -64.8 -38.5 178.4 53.8 110.2 23.9 156 -2.6 164 -2.8 0 0.0 0 0.0 9 69
161 A 169 TYR Y H H X TS+ 0 0 -57.7 -52.2 -178.4 44.6 110.8 19.7 157 -2.7 165 -2.4 0 0.0 0 0.0 11 66
162 A 170 LEU L H H X TS+ 0 0 -65.2 -34.6 178.2 48.7 114.2 35.0 158 -2.1 166 -1.1 0 0.0 0 0.0 8 68
163 A 171 GLU E H H X TS+ 0 0 -70.4 -46.9 179.3 48.8 112.1 20.8 159 -2.0 167 -1.6 0 0.0 0 0.0 10 59
164 A 172 ALA A H H X TS+ 0 0 -58.2 -40.9 -179.1 58.8 105.8 26.6 160 -2.8 168 -2.1 0 0.0 0 0.0 12 60
165 A 173 LEU L H H X TS+ 0 0 -59.1 -36.1 179.3 54.0 102.2 31.9 161 -2.4 169 -2.3 0 0.0 0 0.0 10 50
166 A 174 ILE I H H X >TS+ 0 0 -64.1 -46.9 -179.2 45.0 110.4 16.7 162 -1.1 170 -2.0 0 0.0 171 -0.7 12 50
167 A 175 ASP D H H < 5TS+ 0 0 -66.4 -30.0 179.6 53.8 112.4 34.6 163 -1.6 0 0.0 0 0.0 0 0.0 14 47
168 A 176 VAL V H H < 5TS+ 0 0 -70.7 -42.0 179.5 39.2 114.3 26.5 164 -2.1 0 0.0 0 0.0 0 0.0 10 36
169 A 177 THR T H H < 5TS- 0 0 -80.5 -21.5 -179.7 -137.2 100.8 45.4 165 -2.3 0 0.0 0 0.0 0 0.0 6 33
170 A 178 GLY G T h < 5T + 0 0 77.4 3.2 -179.6 105.8 69.9 60.3 166 -2.0 0 0.0 0 0.0 0 0.0 9 29
171 A 179 GLN Q t T - 0 0 -76.1 120.8 -178.6 -156.3 32.3 131.6 0 0.0 189 -2.2 0 0.0 0 0.0 7 38
186 A 194 ASP D H H > TS+ 0 0 -65.6 -39.4 179.0 52.8 89.9 32.4 184 -0.6 190 -2.8 0 0.0 0 0.0 6 34
187 A 195 LYS K H H > TS+ 0 0 -62.4 -44.9 -180.0 47.1 111.7 22.9 0 0.0 191 -1.9 0 0.0 0 0.0 7 37
188 A 196 VAL V H H > TS+ 0 0 -62.2 -47.1 179.0 47.9 113.5 21.4 0 0.0 192 -2.6 0 0.0 0 0.0 11 48
189 A 197 ILE I H H X TS+ 0 0 -61.1 -42.4 179.2 51.8 110.4 24.0 185 -2.2 193 -2.8 0 0.0 0 0.0 12 46
190 A 198 ARG R H H X TS+ 0 0 -62.5 -34.5 178.5 51.5 109.8 31.0 186 -2.8 194 -2.1 0 0.0 0 0.0 8 39
191 A 199 GLY G H H X TS+ 0 0 -66.8 -47.5 -179.3 44.8 111.5 18.3 187 -1.9 195 -1.7 0 0.0 0 0.0 12 54
192 A 200 LEU L H H X TS+ 0 0 -66.1 -36.4 178.4 50.3 113.9 30.0 188 -2.6 196 -1.9 0 0.0 0 0.0 11 61
193 A 201 ARG R H H X TS+ 0 0 -67.1 -40.6 -179.9 56.7 105.4 27.3 189 -2.8 197 -3.3 0 0.0 0 0.0 10 48
194 A 202 LEU L H H X TS+ 0 0 -57.3 -41.0 179.2 48.4 108.2 25.2 190 -2.1 198 -1.9 0 0.0 0 0.0 11 50
195 A 203 LEU L H H X TS+ 0 0 -64.4 -45.5 179.0 46.4 112.9 26.6 191 -1.7 199 -2.1 0 0.0 0 0.0 11 63
196 A 204 ILE I H H X TS+ 0 0 -63.8 -40.1 179.1 54.7 110.5 26.3 192 -1.9 200 -3.4 0 0.0 0 0.0 11 58
197 A 205 ASN N H H < TS+ 0 0 -61.3 -38.3 179.9 43.8 111.8 29.7 193 -3.3 134 -3.3 0 0.0 0 0.0 10 48
198 A 206 MET M H H < TS+ 0 0 -75.6 -35.4 -178.2 36.7 122.4 31.3 194 -1.9 147 -1.7 0 0.0 0 0.0 13 54
199 A 207 ALA A H H < TS- 0 0 -88.2 -31.1 -176.9 -112.6 111.6 38.5 195 -2.1 0 0.0 0 0.0 0 0.0 15 58
200 A 208 GLY G h X T - 0 0 102.6 143.2 -178.1 -99.6 23.3 88.2 196 -3.4 204 -2.2 0 0.0 0 0.0 14 45
201 A 209 GLU E H H > TS+ 0 0 -61.3 -59.1 -179.3 36.9 118.8 14.7 0 0.0 205 -1.6 0 0.0 0 0.0 9 38
202 A 210 LYS K H H > TS+ 0 0 -63.3 -45.8 179.6 51.1 117.4 24.7 0 0.0 206 -1.1 0 0.0 0 0.0 9 36
203 A 211 PRO P H H 4 > TS+ 0 0 -59.8 -41.1 179.6 46.4 112.9 20.8 0 0.0 206 -0.6 0 0.0 0 0.0 14 52
204 A 212 SER S H H < 3 TS+ 0 0 -69.5 -26.4 -178.8 43.5 117.9 37.6 200 -2.2 151 -2.5 0 0.0 0 0.0 13 55
205 A 213 GLN Q H H < 3 TS+ 0 0 -97.4 -3.0 -178.6 128.3 85.5 61.8 201 -1.6 0 0.0 0 0.0 0 0.0 10 50
206 A 214 TYR Y h < < T - 0 0 -61.3 135.0 178.6 -173.7 35.0 104.3 202 -1.1 0 0.0 203 -0.6 0 0.0 9 36
207 A 215 VAL V - 0 0 -129.9 113.4 179.8 -127.9 25.6 171.6 0 0.0 0 0.0 0 0.0 0 0.0 6 31
208 A 216 PRO P t > T - 0 0 -64.9 144.9 179.8 -122.6 15.1 112.0 0 0.0 211 -2.1 0 0.0 0 0.0 7 25
209 A 217 GLU E T T 3 TS+ 0 0 -58.6 -23.1 179.6 53.8 113.1 43.4 0 0.0 0 0.0 0 0.0 0 0.0 5 15
210 A 218 ASP D T T 3 TS- 0 0 -94.1 3.7 179.5 -121.2 110.1 70.0 0 0.0 0 0.0 0 0.0 0 0.0 4 11
211 A 219 GLY G t < T + 0 0 64.6 21.2 179.2 166.9 49.6 44.6 208 -2.1 213 -0.7 0 0.0 0 0.0 6 22
212 A 220 ASP D t > T - 0 0 -71.9 111.6 -179.2 -166.9 21.3 127.0 0 0.0 215 -0.9 0 0.0 0 0.0 7 33
213 A 221 ALA A T T 3 TS+ 0 0 -76.6 -7.2 -177.7 51.0 84.0 55.4 211 -0.7 0 0.0 0 0.0 0 0.0 5 44
214 A 222 TYR Y T h > > T + 0 0 -116.6 13.5 -178.8 113.0 69.2 73.5 0 0.0 217 -1.3 0 0.0 218 -1.1 9 53
215 A 223 VAL V H H > < TS+ 0 0 -57.2 -33.1 179.3 60.5 72.9 37.9 212 -0.9 219 -2.0 0 0.0 0 0.0 9 47
216 A 224 ARG R H H > 3 TS+ 0 0 -67.2 -28.5 178.5 55.8 100.1 34.9 0 0.0 220 -2.4 0 0.0 0 0.0 12 63
217 A 225 ALA A H H > < TS+ 0 0 -70.0 -36.4 179.4 48.0 108.1 28.7 214 -1.3 221 -2.2 0 0.0 0 0.0 13 65
218 A 226 SER S H H X TS+ 0 0 -70.1 -38.9 178.4 51.4 110.6 28.9 214 -1.1 222 -1.8 0 0.0 0 0.0 10 51
219 A 227 TRP W H H X >TS+ 0 0 -60.3 -47.8 -180.0 50.0 110.0 19.3 215 -2.0 224 -2.3 0 0.0 223 -0.8 11 50
220 A 228 PHE F H H < >5TS+ 0 0 -56.8 -45.4 179.9 50.0 109.7 23.5 216 -2.4 223 -1.2 0 0.0 0 0.0 14 56
221 A 229 ALA A H H < 35TS+ 0 0 -63.1 -33.5 178.8 56.1 106.7 35.3 217 -2.2 0 0.0 0 0.0 0 0.0 9 46
222 A 230 GLN Q H H < 35TS- 0 0 -73.6 -15.9 178.5 -96.3 129.9 50.9 218 -1.8 0 0.0 0 0.0 0 0.0 6 38
223 A 231 GLY G T h < <5TS+ 0 0 117.5 -5.7 180.0 141.2 76.3 70.2 220 -1.2 144 -2.5 219 -0.8 0 0.0 9 38
224 A 232 SER S B B D T - 107 0 -70.4 156.9 179.9 -111.1 46.1 106.4 0 0.0 234 -1.9 0 0.0 0 0.0 9 64
232 A 240 SER S T e > TS+ 0 0 -57.3 -34.1 179.6 67.8 116.8 29.5 106 -0.8 235 -2.2 0 0.0 0 0.0 13 68
233 A 241 GLU E T h > > TS+ 0 0 -57.4 -23.5 179.5 83.8 77.4 49.6 0 0.0 236 -2.0 0 0.0 237 -0.6 12 73
234 A 242 SER S H H > < TS+ 0 0 -50.9 -28.3 -179.3 72.8 75.9 41.7 231 -1.9 238 -0.9 0 0.0 0 0.0 11 59
235 A 243 MET M H H > < TS+ 0 0 -63.2 -24.4 178.5 61.9 85.0 45.1 232 -2.2 239 -0.6 0 0.0 0 0.0 12 60
236 A 244 MET M H H 4 X TS+ 0 0 -67.3 -43.4 179.8 49.5 103.6 21.3 233 -2.0 239 -1.3 305 -0.5 0 0.0 12 55
237 A 245 ARG R H H < 3 TS+ 0 0 -64.9 -24.6 178.8 62.8 103.0 40.4 233 -0.6 0 0.0 0 0.0 0 0.0 11 46
238 A 246 MET M H H < > TS+ 0 0 -71.6 -22.0 179.8 177.2 83.9 43.7 234 -0.9 241 -2.3 0 0.0 0 0.0 12 50
239 A 247 GLY G G h < X T + 0 0 59.2 -122.4 179.1 4.2 68.7 109.3 236 -1.3 242 -1.3 235 -0.6 0 0.0 8 40
240 A 248 ASP D G G > TS+ 0 0 -65.5 -21.0 -179.7 65.8 129.7 44.8 0 0.0 243 -0.7 0 0.0 0 0.0 6 33
241 A 249 TYR Y G G > X TS+ 0 0 -76.4 -19.8 179.8 82.9 76.3 46.5 238 -2.3 244 -1.4 0 0.0 245 -1.1 9 41
242 A 250 ALA A G G 4 < TS+ 0 0 -54.4 -28.1 180.0 53.1 90.7 39.0 239 -1.3 0 0.0 0 0.0 0 0.0 9 50
243 A 251 GLU E G G 4 < TS+ 0 0 -80.2 -22.9 179.7 53.8 105.9 42.7 240 -0.7 0 0.0 0 0.0 0 0.0 7 39
244 A 252 GLN Q T e 4 < TS+ 0 0 -87.2 -15.9 177.9 82.6 95.4 51.3 241 -1.4 113 -1.2 0 0.0 0 0.0 8 36
245 A 253 VAL V E E T - 0 69 -65.5 133.3 179.5 -139.9 15.9 115.9 51 -2.5 272 -1.5 0 0.0 0 0.0 13 54
270 A 278 SER S T e 3 TS+ 0 0 -65.9 -21.1 -179.3 54.5 104.7 40.9 68 -2.9 0 0.0 0 0.0 0 0.0 9 43
271 A 279 LYS K T T 3 TS+ 0 0 -91.6 -1.1 -179.4 133.3 78.1 63.0 0 0.0 0 0.0 0 0.0 0 0.0 8 32
272 A 280 THR T t < T - 0 0 -53.6 138.1 179.4 -147.1 52.6 99.2 269 -1.5 0 0.0 0 0.0 0 0.0 12 38
273 A 281 ALA A S S S+ 0 0 -81.4 -10.8 -179.0 50.0 95.5 52.0 0 0.0 0 0.0 0 0.0 0 0.0 4 28
274 A 282 HIS H h > T + 0 0 -130.5 71.2 -179.4 165.6 64.3 120.8 0 0.0 278 -3.1 0 0.0 0 0.0 7 36
275 A 283 PRO P H H > TS+ 0 0 -52.2 -48.9 -177.6 40.6 78.6 34.2 0 0.0 279 -2.1 0 0.0 0 0.0 9 40
276 A 284 GLU E H H > TS+ 0 0 -74.1 -34.8 179.2 47.5 117.6 29.7 0 0.0 280 -1.9 0 0.0 0 0.0 6 36
277 A 285 LEU L H H > TS+ 0 0 -70.6 -39.5 179.2 50.2 113.4 27.6 0 0.0 281 -2.4 0 0.0 0 0.0 7 47
278 A 286 ALA A H H X TS+ 0 0 -65.8 -41.4 179.0 48.1 110.7 25.4 274 -3.1 282 -2.8 0 0.0 0 0.0 13 61
279 A 287 LYS K H H X TS+ 0 0 -65.1 -37.7 -179.8 52.8 110.7 28.6 275 -2.1 283 -2.2 0 0.0 0 0.0 11 55
280 A 288 LYS K H H X TS+ 0 0 -64.0 -43.2 178.6 45.5 111.5 23.7 276 -1.9 284 -1.9 0 0.0 0 0.0 9 55
281 A 289 LEU L H H X TS+ 0 0 -66.4 -45.1 178.4 54.7 109.1 24.8 277 -2.4 285 -3.2 0 0.0 0 0.0 10 66
282 A 290 ALA A H H X TS+ 0 0 -54.6 -43.6 179.3 48.6 109.9 22.6 278 -2.8 286 -1.4 0 0.0 0 0.0 14 73
283 A 291 ASN N H H X TS+ 0 0 -63.7 -43.4 178.3 48.9 110.8 26.1 279 -2.2 287 -0.7 0 0.0 0 0.0 12 68
284 A 292 VAL V H H < > TS+ 0 0 -61.3 -48.5 -179.6 52.4 109.9 16.8 280 -1.9 287 -1.4 0 0.0 0 0.0 11 62
285 A 293 MET M H H < 3 TS+ 0 0 -58.8 -28.2 -180.0 38.0 117.8 37.0 281 -3.2 0 0.0 0 0.0 0 0.0 11 69
286 A 294 ALA A H H < 3 TS+ 0 0 -101.9 -1.1 -178.6 121.7 92.5 64.7 282 -1.4 0 0.0 0 0.0 0 0.0 12 72
287 A 295 SER S S h X < TS- 0 0 -64.1 153.7 179.5 -121.4 72.6 102.3 284 -1.4 291 -2.4 283 -0.7 0 0.0 10 60
288 A 296 ALA A H H > TS+ 0 0 -61.7 -38.8 179.2 54.3 113.1 28.1 0 0.0 292 -2.4 0 0.0 0 0.0 9 50
289 A 297 ASP D H H > TS+ 0 0 -60.7 -50.3 -179.4 44.0 110.8 21.5 0 0.0 293 -2.0 0 0.0 0 0.0 8 47
290 A 298 THR T H H > TS+ 0 0 -62.2 -50.6 -179.2 46.9 115.1 20.9 0 0.0 294 -2.3 0 0.0 0 0.0 14 59
291 A 299 VAL V H H X TS+ 0 0 -62.4 -39.4 178.4 51.5 111.5 26.3 287 -2.4 295 -2.1 0 0.0 0 0.0 15 66
292 A 300 GLU E H H X TS+ 0 0 -62.9 -41.1 -179.5 47.1 112.0 22.6 288 -2.4 296 -1.9 0 0.0 0 0.0 11 56
293 A 301 GLN Q H H < TS+ 0 0 -67.4 -36.4 179.9 50.8 111.7 30.5 289 -2.0 0 0.0 0 0.0 0 0.0 12 52
294 A 302 ALA A H H < TS+ 0 0 -70.1 -36.6 -179.8 43.6 113.9 33.0 290 -2.3 0 0.0 0 0.0 0 0.0 14 54
295 A 303 LEU L H H < TS+ 0 0 -79.3 -32.6 179.9 85.7 99.2 38.6 291 -2.1 305 -2.3 0 0.0 0 0.0 12 66
296 A 304 ARG R S h < TS- 0 0 -70.9 146.8 179.1 -96.2 95.6 113.2 292 -1.9 0 0.0 0 0.0 0 0.0 10 52
297 A 305 PRO P - 0 0 -64.4 129.9 -177.8 -168.1 35.8 118.9 0 0.0 0 0.0 0 0.0 0 0.0 11 41
298 A 306 GLN Q + 0 0 -104.1 4.0 -179.6 20.4 63.3 68.6 0 0.0 0 0.0 0 0.0 0 0.0 8 32
299 A 307 ALA A S t > TS- 0 0 -159.7 170.6 -179.7 -61.5 98.9 161.4 0 0.0 302 -1.5 0 0.0 0 0.0 5 20
300 A 308 ASP D T T 3 TS+ 0 0 -65.0 135.3 179.8 19.7 117.7 111.9 0 0.0 0 0.0 0 0.0 0 0.0 5 13
301 A 309 GLY G T T 3 TS+ 0 0 92.0 -13.6 -180.0 127.6 94.6 76.0 0 0.0 0 0.0 0 0.0 0 0.0 4 19
302 A 310 GLN Q t < T - 0 0 -81.4 146.5 178.6 -156.5 42.7 120.7 299 -1.5 0 0.0 0 0.0 0 0.0 7 31
303 A 311 TYR Y - 0 0 -113.3 166.0 179.1 -79.4 36.9 130.8 0 0.0 0 0.0 0 0.0 0 0.0 8 44
304 A 312 PRO P - 0 0 -61.7 148.7 -179.7 -125.9 37.0 110.5 0 0.0 0 0.0 0 0.0 0 0.0 8 53
305 A 313 GLN Q - 0 0 -70.2 -19.7 -179.9 -145.6 28.6 39.3 295 -2.3 236 -0.5 0 0.0 0 0.0 14 63
306 A 314 TYR Y + 0 0 59.1 26.1 176.5 149.5 44.5 42.6 0 0.0 0 0.0 0 0.0 0 0.0 11 69
307 A 315 LEU L - 0 0 -80.6 156.2 -179.6 -106.1 54.1 120.0 0 0.0 0 0.0 0 0.0 0 0.0 11 73
308 A 316 LEU L E E AG - 104 0 -93.4 115.4 179.4 -145.5 31.0 142.3 104 -1.1 104 -3.3 0 0.0 0 0.0 11 76
309 A 317 PRO P E E AG - 103 0 -72.1 160.7 178.8 -141.4 8.0 110.9 0 0.0 0 0.0 0 0.0 0 0.0 11 70
310 A 318 ALA A S e S+ 0 0 -101.7 -2.7 -179.9 76.1 79.9 63.5 102 -0.7 84 -3.2 0 0.0 0 0.0 11 74
311 A 319 ARG R B h > B > TS- 83 0 -112.1 141.3 179.9 -140.3 73.2 151.3 0 0.0 315 -0.9 0 0.0 314 -0.5 11 60
312 A 320 HIS H H H > > TS+ 0 0 -62.4 -43.7 -179.2 67.0 98.9 25.8 82 -2.8 316 -2.5 0 0.0 315 -0.6 11 46
313 A 321 GLN Q H H > 3 TS+ 0 0 -47.3 -37.8 -179.7 53.3 97.2 36.2 0 0.0 317 -2.7 0 0.0 0 0.0 8 43
314 A 322 VAL V H H > < TS+ 0 0 -69.5 -40.3 178.3 46.2 110.1 26.0 311 -0.5 318 -2.6 0 0.0 0 0.0 12 52
315 A 323 TYR Y H H X < TS+ 0 0 -66.7 -39.7 179.5 51.3 113.0 26.3 311 -0.9 319 -2.1 312 -0.6 0 0.0 12 47
316 A 324 GLU E H H < TS+ 0 0 -60.7 -48.2 -179.3 41.1 115.8 16.3 312 -2.5 0 0.0 0 0.0 0 0.0 8 37
317 A 325 ALA A H H < TS+ 0 0 -71.0 -34.3 -178.5 45.9 117.6 35.8 313 -2.7 0 0.0 0 0.0 0 0.0 8 36
318 A 326 LEU L H H X > TS+ 0 0 -79.9 -38.8 -176.6 68.9 96.4 28.1 314 -2.6 322 -2.8 0 0.0 321 -0.5 12 38
319 A 327 MET M T h < 3 TS+ 0 0 -58.0 -19.8 179.0 66.6 88.4 48.5 315 -2.1 0 0.0 0 0.0 0 0.0 11 36
320 A 328 GLN Q T T 4 3 TS+ 0 0 -63.4 -56.2 -179.5 22.4 118.7 8.8 0 0.0 0 0.0 0 0.0 0 0.0 7 22
321 A 329 ASP D T T 4 < TS+ 0 0 -80.6 -31.9 -178.9 39.9 134.9 37.9 318 -0.5 0 0.0 0 0.0 0 0.0 5 29
322 A 330 TYR Y t < > T - 0 0 -125.5 85.9 -179.6 -174.7 63.1 140.1 318 -2.8 325 -2.2 0 0.0 0 0.0 8 41
323 A 331 PRO P T h > > TS+ 0 0 -52.8 -18.9 177.3 76.1 79.1 50.8 0 0.0 326 -1.4 0 0.0 327 -1.0 9 36
324 A 332 ILE I H H > 3 TS+ 0 0 -60.9 -36.6 179.6 62.9 86.3 26.9 0 0.0 328 -2.1 0 0.0 0 0.0 8 48
325 A 333 TYR Y H H > < TS+ 0 0 -64.2 -12.3 178.3 63.3 92.9 51.9 322 -2.2 329 -1.6 0 0.0 0 0.0 11 51
326 A 334 SER S H H > < TS+ 0 0 -75.8 -46.2 178.9 42.1 107.0 21.1 323 -1.4 330 -2.0 0 0.0 0 0.0 10 35
327 A 335 GLU E H H X TS+ 0 0 -66.3 -39.7 179.0 50.3 115.5 26.2 323 -1.0 331 -1.7 0 0.0 0 0.0 8 41
328 A 336 LEU L H H X TS+ 0 0 -66.3 -38.3 179.5 54.3 107.3 29.4 324 -2.1 332 -2.2 0 0.0 0 0.0 10 58
329 A 337 ALA A H H X TS+ 0 0 -60.2 -45.6 179.9 53.6 105.8 19.2 325 -1.6 333 -1.7 0 0.0 0 0.0 10 49
330 A 338 GLN Q H H < TS+ 0 0 -53.7 -49.0 -179.1 46.9 109.9 25.2 326 -2.0 0 0.0 0 0.0 0 0.0 8 41
331 A 339 ILE I H H < > TS+ 0 0 -62.5 -43.7 -179.5 47.9 113.3 25.5 327 -1.7 334 -1.1 0 0.0 0 0.0 8 54
332 A 340 VAL V H H < 3 TS+ 0 0 -73.0 -20.8 179.9 59.8 105.8 44.7 328 -2.2 0 0.0 0 0.0 0 0.0 8 57
333 A 341 ASN N T h < 3 TS+ 0 0 -90.4 5.5 178.9 127.5 70.1 66.6 329 -1.7 0 0.0 0 0.0 0 0.0 8 42
334 A 342 LYS K t X T - 0 0 -63.4 122.9 -179.4 -138.0 60.6 116.3 331 -1.1 337 -1.8 0 0.0 0 0.0 7 34
335 A 343 PRO P T T 3 TS+ 0 0 -56.4 -26.8 179.7 58.3 100.0 40.4 0 0.0 0 0.0 0 0.0 0 0.0 5 26
336 A 344 SER S T T 3 TS+ 0 0 -82.7 -6.4 -180.0 124.0 79.1 56.0 0 0.0 0 0.0 0 0.0 0 0.0 6 32
337 A 345 ASN N t < T - 0 0 -56.6 145.8 -179.1 -173.1 39.4 101.6 334 -1.8 0 0.0 0 0.0 0 0.0 12 48
338 A 346 ARG R E E Ak - 260 0 -143.0 151.1 177.8 -111.6 26.1 169.7 259 -2.7 261 -2.4 0 0.0 0 0.0 12 54
339 A 347 VAL V E E Ak - 261 0 -83.0 136.6 178.3 -119.2 34.2 127.9 0 0.0 341 -0.8 0 0.0 0 0.0 12 66
340 A 348 PHE F e + 0 0 -80.9 109.7 -179.3 174.3 43.4 135.6 261 -3.3 0 0.0 0 0.0 0 0.0 13 63
341 A 349 ARG R - 0 0 -120.2 143.5 179.5 -163.5 15.6 157.8 339 -0.8 0 0.0 0 0.0 0 0.0 14 70
342 A 350 LEU L - 0 0 -126.8 149.1 -179.2 -98.0 28.5 159.5 57 -0.6 61 -0.6 0 0.0 0 0.0 14 56
343 A 351 GLY G t > T - 0 0 -59.7 171.4 -179.8 -94.1 39.9 87.9 175 -1.4 346 -1.6 0 0.0 0 0.0 14 43
344 A 352 PRO P T T 3 TS+ 0 0 -56.1 -31.2 -178.1 58.7 122.0 44.5 0 0.0 0 0.0 0 0.0 0 0.0 12 38
345 A 353 GLU E T h > > T + 0 0 -91.1 18.8 -179.0 122.2 69.2 77.8 0 0.0 349 -2.4 0 0.0 348 -0.5 8 38
346 A 354 VAL V H H > < T + 0 0 -48.0 -48.7 -179.2 54.8 67.7 30.4 343 -1.6 350 -2.5 0 0.0 0 0.0 12 50
347 A 355 ARG R H H > 3 TS+ 0 0 -57.2 -43.9 179.6 42.2 112.4 25.3 0 0.0 351 -1.6 0 0.0 0 0.0 7 44
348 A 356 THR T H H > < TS+ 0 0 -68.4 -46.3 -180.0 51.1 114.3 19.5 345 -0.5 352 -2.6 0 0.0 0 0.0 7 34
349 A 357 TRP W H H X TS+ 0 0 -59.1 -34.3 179.5 53.4 108.6 34.4 345 -2.4 353 -1.9 0 0.0 0 0.0 9 40
350 A 358 LEU L H H X TS+ 0 0 -69.1 -39.9 178.7 47.5 109.0 28.0 346 -2.5 354 -1.7 0 0.0 0 0.0 11 43
351 A 359 LYS K H H < TS+ 0 0 -65.7 -44.0 179.3 47.8 114.1 21.3 347 -1.6 0 0.0 0 0.0 0 0.0 8 30
352 A 360 ASP D H H < > TS+ 0 0 -62.9 -38.6 -179.2 57.1 107.9 33.9 348 -2.6 355 -0.7 0 0.0 0 0.0 9 31
353 A 361 ALA A H H X > TS+ 0 0 -63.5 -42.4 -179.3 57.7 98.1 28.1 349 -1.9 357 -3.3 0 0.0 356 -2.0 11 37
354 A 362 LYS K T h < 3 TS+ 0 0 -67.8 -8.9 178.4 59.9 100.7 51.4 350 -1.7 0 0.0 0 0.0 0 0.0 11 34
355 A 363 GLN Q T T 4 < TS+ 0 0 -93.3 -2.9 -177.6 20.6 122.3 61.4 352 -0.7 0 0.0 0 0.0 0 0.0 8 27
356 A 364 VAL V T h > < TS+ 0 0 -134.4 -33.3 -179.0 64.8 111.4 50.6 353 -2.0 360 -2.0 0 0.0 0 0.0 9 34
357 A 365 LEU L H H X TS+ 0 0 -65.8 -47.3 179.8 54.5 97.8 25.7 353 -3.3 361 -2.1 0 0.0 0 0.0 10 44
358 A 366 PRO P H H > TS+ 0 0 -57.3 -34.4 178.8 46.6 112.0 31.7 0 0.0 362 -1.1 0 0.0 0 0.0 9 41
359 A 367 GLU E H H 4 > TS+ 0 0 -70.2 -49.7 179.6 50.6 111.1 18.4 0 0.0 362 -0.6 0 0.0 0 0.0 7 29
360 A 368 ALA A H H < 3 TS+ 0 0 -57.7 -30.6 179.9 45.1 115.0 38.5 356 -2.0 0 0.0 0 0.0 0 0.0 7 34
361 A 369 LEU L H H < 3 T 0 0 -89.8 -19.3 178.8 999.9 999.9 47.9 357 -2.1 0 0.0 0 0.0 0 0.0 8 44
362 A 370 GLY G h < < T 0 0 97.8 999.9 999.9 999.9 999.9 55.4 358 -1.1 0 0.0 359 -0.6 0 0.0 5 32
3thiA.pdb
3THI TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEE S SS HHHHHHHHHHHHHHH TTSEEEE TTT TT EEEEEGGGHHHHHHTT EE B GGG TTGGGB HHHHHHTEETTEE E Kabs/Sand
chirality -------++-++++++++++++++++++++------+--+++----++-++-+--+++++++++-++-----+++--++++--+++++++++-+-++-- chirality
bends S SS SSSSSSSSSSSSSSS SSS SSS SS S SSSSSSSSSSS SSS S SSSS SSSSSSS SSSS bends
turns TTTTTTTTTTTTTTTTTTTT TTTTT TTTT TTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33<>33< >33< >33< >>3<< >33< >>3X3<<>33<>>3<<>33< 3-turns
bridge-2 bb CCCCC A bridge-2
bridge-1 aaaa aaaa bb DD A B EE EE F bridge-1
sheets AAAAA AAAA AAAAA AA BB BB A sheets
4-turns >>>>XXXXXXXXX<<<< >444< >>>><<<< >444<>>>><<<< 4-turns
summary eEEEEE S SShHHHHHHHHHHHHHHHhTTtEEEEe tTTTt tTTteEEEEEeThHHHHHHhTeEE BgGGGgTgGGGBhHHHHHHhEETTEEe E summary
sequence ITLKVAIYPYVPDPARFQAAVLDQWQRQEPGVKLEFTDWDSYSADPPDDLDVFVLDSIFLSHFVDAGYLLPFGSQDIDQAEDVLPFALQGAKRNGEVYGL sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEEE EEEEEETT HHHHT BHHHHHHHH SS EEEEEEE SHHHHHHHHHHHHHHHHT SS SSS HHHHHHHHHHHHHH Kabs/Sand
chirality ++--+----+--++++++++++-+++++++----+-+-+----+---+-+++-+++++++++++++++-+-+--++----++---+++++++++++++-- chirality
bends SS SSSS SSSSSSSSS SS SS S SSSSSSSSSSSSSSSSS SS SSS SSSSSSSSSSSSSS bends
turns TTTTTTTTTT TTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33X>>X<<< >33< >33< 3-turns
bridge-2 GG IIII D bridge-2
bridge-1 F*FFF HHHHH c j***jjj bridge-1
sheets AAAAA CCCCCC CCCCCCC sheets
4-turns >>44<< >>>>XX<<<< >>>>XXXXXXXXXX<<<< >>>>XXXXXXXX<<5555< 5-turns
3-turns >33< >33<>3><3< >33< >>><X>X<<< >33< >33< >3 3-turns
bridge-2 j*jjj FFFFF DD bridge-2
bridge-1 D HHHHH IIII c kk CCCCC bridge-1
sheets CCCCCCC CCCC AAAAAAAAAA sheets
4-turns >>4<<< >>>>XX<<<< >>>4<<< >444< >>>>XXXXXX<<>>XX<<<< 4-turns
summary HHHHHh tTTttThHHHHHHHHhBEEEEEEEehHHHHHhGGGGeEEEE BS SS eEEEEEEEEEEeTtShHHHHHHHHHHHHhHHHHHHHHh tT summary
sequence EKPSQYVPEDGDAYVRASWFAQGSGRAFIGYSESMMRMGDYAEQVRFKPISSSAGQDIPLFYSDVVSVNSKTAHPELAKKLANVMASADTVEQALRPQAD sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand T EESBHHHHHHHTTT THHHHHHHHHT TT EE TTHHHHHHHHTTTHHHHH Kabs/Sand
chirality +----+---+-++++++++++-+++++++++++-++---+---+++++++++++++++++ chirality
bends S SSSSSSSSSSSS SSSSSSSSSSS SS S SSSSSSSSSSSSSS bends
turns TT TTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns 3< >>3<< >33<>>3<< >33X33< >3><3< >>3<< >33< 3-turns
bridge-2 bridge-2
bridge-1 GG B kk bridge-1
sheets AA AA sheets
4-turns >>>>X<>>>XXX<<<< >>>>XX<X>4<<< 4-turns
summary Tt EEehHHHHHHHhTTthHHHHHHHHHhtTTtEEe tThHHHHHHHHhThHHHHHh summary
sequence GQYPQYLLPARHQVYEALMQDYPIYSELAQIVNKPSNRVFRLGPEVRTWLKDAKQVLPEALG sequence
310 320 330 340 350 360