Secondary structure calculation program - copyright by David Keith Smith, 1989
1gsoA.pdb
1GSO LIGASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 419
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 -2 GLU E 0 0 999.9 -105.8 -179.6 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 13
2 A -1 PHE F - 0 0 -114.8 152.8 -178.0 -109.1 999.9 145.4 0 0.0 0 0.0 0 0.0 0 0.0 6 23
3 A 1 MET M E E Aa - 27 0 -80.4 154.7 176.1 -149.9 12.1 109.1 26 -3.2 28 -2.8 0 0.0 29 -1.1 11 38
4 A 2 LYS K E E Aa - 29 0 -121.8 126.4 -178.0 -160.8 20.2 172.4 0 0.0 68 -2.3 0 0.0 69 -1.1 13 47
5 A 3 VAL V E E Aab - 30 69 -112.8 147.9 177.2 -152.9 8.1 147.5 29 -2.5 31 -3.4 0 0.0 0 0.0 14 63
6 A 4 LEU L E E Aab - 31 70 -120.6 126.0 177.6 -168.8 6.5 170.4 69 -2.5 71 -2.9 0 0.0 8 -0.5 13 72
7 A 5 VAL V E E Aab - 32 71 -114.7 122.1 179.4 -146.7 13.8 166.2 31 -2.8 33 -2.2 0 0.0 9 -0.5 15 77
8 A 6 ILE I E E Aab + 33 72 -91.1 125.5 -179.7 57.0 56.3 143.1 71 -2.1 73 -1.8 6 -0.5 0 0.0 15 70
9 A 7 GLY G E E Aa - 34 0 144.4 175.7 -179.2 -130.1 60.3 141.9 33 -2.6 35 -2.3 7 -0.5 0 0.0 13 61
10 A 8 A ASN N + 0 0 -148.8 21.2 179.9 83.8 68.9 79.7 0 0.0 0 0.0 0 0.0 0 0.0 12 63
11 A 9 GLY G S h > TS- 0 0 -113.3 -163.5 179.7 -79.0 92.0 108.7 0 0.0 15 -1.6 0 0.0 0 0.0 12 62
12 A 10 GLY G H H > TS+ 0 0 -67.2 -37.4 178.9 58.0 124.3 32.9 0 0.0 16 -2.4 0 0.0 0 0.0 16 67
13 A 11 A ARG R H H > TS+ 0 0 -59.0 -43.9 179.8 45.0 109.6 24.3 0 0.0 17 -2.5 0 0.0 0 0.0 14 66
14 A 12 GLU E H H > TS+ 0 0 -70.9 -35.4 177.2 54.3 108.9 34.4 0 0.0 18 -2.6 0 0.0 0 0.0 14 72
15 A 13 HIS H H H X TS+ 0 0 -63.5 -41.9 179.2 45.5 113.4 19.6 11 -1.6 19 -2.2 0 0.0 0 0.0 16 69
16 A 14 ALA A H H X TS+ 0 0 -66.5 -47.8 179.3 46.6 114.1 23.3 12 -2.4 20 -2.2 0 0.0 0 0.0 12 72
17 A 15 LEU L H H X TS+ 0 0 -61.1 -45.5 -179.8 44.5 116.3 22.8 13 -2.5 21 -2.5 0 0.0 0 0.0 11 75
18 A 16 ALA A H H X TS+ 0 0 -66.9 -39.8 178.7 52.7 111.9 30.1 14 -2.6 22 -2.0 0 0.0 0 0.0 14 71
19 A 17 TRP W H H < TS+ 0 0 -62.1 -45.0 178.7 44.6 113.2 24.8 15 -2.2 0 0.0 0 0.0 0 0.0 11 68
20 A 18 LYS K H H < > TS+ 0 0 -67.2 -44.4 179.5 53.6 110.5 22.9 16 -2.2 23 -1.4 0 0.0 0 0.0 11 63
21 A 19 ALA A H H < > TS+ 0 0 -58.0 -38.4 -179.3 58.9 102.9 28.5 17 -2.5 24 -1.5 0 0.0 0 0.0 13 57
22 A 20 ALA A T h < 3 TS+ 0 0 -67.0 -16.6 179.4 68.7 92.0 49.1 18 -2.0 0 0.0 0 0.0 0 0.0 13 51
23 A 21 GLN Q T T < TS+ 0 0 -76.5 -15.8 179.9 103.7 77.3 48.9 20 -1.4 0 0.0 0 0.0 0 0.0 8 40
24 A 22 SER S t X T - 0 0 -69.5 131.8 179.6 -144.2 69.6 117.7 21 -1.5 27 -1.2 0 0.0 0 0.0 10 36
25 A 23 PRO P T T 3 TS+ 0 0 -70.4 -13.3 179.0 66.9 100.0 48.3 0 0.0 0 0.0 0 0.0 0 0.0 6 26
26 A 24 LEU L T e 3 TS+ 0 0 -75.8 -21.1 -176.2 77.1 93.2 45.0 0 0.0 3 -3.2 0 0.0 0 0.0 6 31
27 A 25 VAL V E E Aa < T + 3 0 -101.5 140.6 177.9 172.0 43.2 136.8 24 -1.2 0 0.0 0 0.0 0 0.0 13 39
28 A 26 GLU E E E A* S+ 0 0 -112.5 -23.1 -179.9 15.3 75.0 51.6 3 -2.8 0 0.0 0 0.0 0 0.0 10 32
29 A 27 THR T E E Aa - 4 0 -154.8 143.1 177.0 -159.0 54.4 172.8 3 -1.1 5 -2.5 0 0.0 0 0.0 11 43
30 A 28 VAL V E E Aac - 5 45 -126.6 117.9 178.4 -159.1 13.5 171.1 44 -2.0 46 -2.2 0 0.0 0 0.0 15 57
31 A 29 PHE F E E Aac - 6 46 -93.7 144.7 179.6 -159.2 3.9 138.8 5 -3.4 7 -2.8 0 0.0 0 0.0 13 62
32 A 30 VAL V E E Aac - 7 47 -130.1 120.6 -178.9 -128.8 15.8 168.9 46 -2.3 48 -2.4 0 0.0 0 0.0 17 64
33 A 31 ALA A E E Aa S- 8 0 -116.1 110.7 -0.2 -22.4 89.7 156.3 7 -2.2 9 -2.6 0 0.0 0 0.0 15 58
34 A 32 PRO P E E Aa S+ 9 0 -94.3 -7.4 -179.9 170.4 94.5 175.5 0 0.0 0 0.0 0 0.0 0 0.0 13 54
35 A 33 GLY G e - 0 0 72.0 -170.4 179.6 -113.6 25.5 99.3 9 -2.3 0 0.0 0 0.0 0 0.0 16 55
36 A 34 ASN N h > T - 0 0 -146.5 -166.6 -179.4 -71.6 40.6 138.1 0 0.0 40 -1.8 0 0.0 0 0.0 16 57
37 A 35 ALA A H H > TS+ 0 0 -67.7 -32.7 179.7 57.4 125.6 32.0 365 -1.1 41 -1.7 0 0.0 0 0.0 11 56
38 A 36 GLY G H H > TS+ 0 0 -64.8 -40.8 179.2 43.1 109.6 28.2 0 0.0 42 -0.6 0 0.0 0 0.0 13 64
39 A 37 THR T H H 4 > TS+ 0 0 -73.3 -35.4 178.5 55.7 110.8 30.9 0 0.0 42 -0.6 0 0.0 0 0.0 15 61
40 A 38 ALA A H H < 3 TS+ 0 0 -63.8 -33.9 180.0 53.3 106.0 31.5 36 -1.8 0 0.0 0 0.0 0 0.0 11 48
41 A 39 LEU L H H < 3 TS+ 0 0 -75.5 -20.8 178.9 96.1 86.8 47.3 37 -1.7 0 0.0 0 0.0 0 0.0 7 47
42 A 40 GLU E S h < X TS- 0 0 -73.2 129.6 179.8 -137.0 75.2 125.9 38 -0.6 45 -1.0 39 -0.6 0 0.0 9 46
43 A 41 PRO P T T 3 TS+ 0 0 -51.3 -49.7 -178.0 42.3 100.6 23.7 0 0.0 0 0.0 0 0.0 0 0.0 5 31
44 A 42 ALA A T e 3 TS+ 0 0 -79.5 -6.7 -178.8 83.1 101.9 59.5 0 0.0 30 -2.0 0 0.0 0 0.0 8 40
45 A 43 LEU L E E Ac < T - 30 0 -104.6 145.1 178.8 -169.0 54.1 141.4 42 -1.0 0 0.0 0 0.0 0 0.0 15 46
46 A 44 GLN Q E E Ac - 31 0 -133.5 126.1 179.1 -132.7 18.2 171.8 30 -2.2 32 -2.3 0 0.0 0 0.0 11 44
47 A 45 ASN N E E Ac - 32 0 -77.9 143.5 179.3 -160.2 14.3 120.9 0 0.0 0 0.0 0 0.0 0 0.0 12 45
48 A 46 VAL V e - 0 0 -125.5 120.5 -178.0 -130.6 20.1 173.2 32 -2.4 50 -2.1 0 0.0 0 0.0 9 48
49 A 47 ALA A + 0 0 -75.7 74.1 179.1 121.3 62.2 116.0 0 0.0 0 0.0 0 0.0 0 0.0 6 34
50 A 48 ILE I - 0 0 -136.4 135.3 -179.7 -116.1 61.0 177.0 48 -2.1 0 0.0 0 0.0 0 0.0 9 32
51 A 49 GLY G t > T - 0 0 -73.0 148.5 -178.7 -121.6 20.8 114.5 0 0.0 54 -1.7 0 0.0 0 0.0 7 37
52 A 50 VAL V T T 3 TS+ 0 0 -62.6 -21.1 179.0 45.3 112.3 47.1 0 0.0 0 0.0 0 0.0 0 0.0 12 44
53 A 51 THR T T T 3 TS+ 0 0 -103.8 5.0 179.5 99.8 83.9 70.2 0 0.0 55 -1.5 0 0.0 0 0.0 7 37
54 A 52 ASP D h > < T + 0 0 -91.1 74.3 -178.7 168.4 46.5 126.3 51 -1.7 58 -2.2 0 0.0 0 0.0 8 33
55 A 53 ILE I H H > T + 0 0 -56.1 -47.9 179.8 53.6 70.0 28.9 53 -1.5 59 -2.6 0 0.0 0 0.0 9 43
56 A 54 PRO P H H > TS+ 0 0 -57.4 -40.0 179.8 45.5 112.8 24.3 0 0.0 60 -2.2 0 0.0 0 0.0 6 30
57 A 55 ALA A H H > TS+ 0 0 -70.0 -40.4 179.0 50.9 111.6 27.6 0 0.0 61 -2.2 0 0.0 0 0.0 8 33
58 A 56 LEU L H H X TS+ 0 0 -63.6 -41.7 179.2 46.8 112.8 24.3 54 -2.2 62 -2.4 0 0.0 0 0.0 10 52
59 A 57 LEU L H H X TS+ 0 0 -64.5 -47.0 179.9 52.0 110.6 21.7 55 -2.6 63 -2.2 0 0.0 0 0.0 10 48
60 A 58 ASP D H H X TS+ 0 0 -57.1 -42.6 179.2 47.1 112.0 27.1 56 -2.2 64 -2.4 0 0.0 0 0.0 8 33
61 A 59 PHE F H H X TS+ 0 0 -65.2 -50.5 -179.9 50.4 110.6 19.1 57 -2.2 65 -2.6 0 0.0 0 0.0 8 42
62 A 60 ALA A H H < >TS+ 0 0 -57.3 -36.0 179.5 45.6 114.6 32.0 58 -2.4 67 -2.1 0 0.0 0 0.0 10 49
63 A 61 GLN Q H H < 5TS+ 0 0 -73.6 -47.4 -179.5 46.0 114.1 20.9 59 -2.2 0 0.0 0 0.0 0 0.0 8 30
64 A 62 ASN N H H < 5TS+ 0 0 -65.1 -37.6 179.1 40.2 119.5 33.1 60 -2.4 0 0.0 0 0.0 0 0.0 6 23
65 A 63 GLU E T h < 5TS- 0 0 -89.2 -5.4 -179.1 -129.1 106.1 61.5 61 -2.6 0 0.0 0 0.0 0 0.0 6 33
66 A 64 LYS K T T 5T - 0 0 54.1 57.1 -179.9 -157.1 28.6 19.4 0 0.0 0 0.0 0 0.0 0 0.0 7 32
67 A 65 ILE I t TS- 0 0 -85.2 165.6 -179.4 -117.8 73.5 108.5 0 0.0 78 -0.7 0 0.0 0 0.0 9 61
75 A 73 GLU E H H > TS+ 0 0 -66.6 -41.4 -178.0 71.4 98.6 31.2 0 0.0 79 -2.6 0 0.0 0 0.0 10 51
76 A 74 ALA A H H > TS+ 0 0 -46.5 -60.2 180.0 41.1 100.6 25.0 0 0.0 80 -1.3 0 0.0 0 0.0 8 47
77 A 75 PRO P H H 4 >TS+ 0 0 -61.7 -28.8 179.7 55.3 115.1 33.1 0 0.0 82 -2.5 0 0.0 0 0.0 12 53
78 A 76 LEU L H H < >5TS+ 0 0 -68.0 -52.1 179.3 43.7 108.3 17.0 74 -0.7 81 -1.7 0 0.0 0 0.0 15 53
79 A 77 VAL V H H < 35TS+ 0 0 -67.6 -16.9 178.6 59.0 110.7 44.2 75 -2.6 0 0.0 0 0.0 0 0.0 13 44
80 A 78 LYS K T h < 35TS- 0 0 -87.8 -4.8 178.1 -109.9 120.7 60.6 76 -1.3 0 0.0 0 0.0 0 0.0 8 39
81 A 79 GLY G T h > <5T + 0 0 84.9 31.5 179.2 151.5 63.2 38.1 78 -1.7 85 -2.3 0 0.0 0 0.0 10 49
82 A 80 VAL V H H > TS+ 0 0 -66.0 -45.9 179.3 49.3 108.0 21.4 0 0.0 87 -2.6 0 0.0 0 0.0 13 58
84 A 82 ASP D H H > TS+ 0 0 -57.2 -46.6 -179.4 46.4 115.1 21.8 0 0.0 88 -1.5 0 0.0 0 0.0 9 40
85 A 83 THR T H H X TS+ 0 0 -64.1 -47.9 179.5 45.7 113.4 26.2 81 -2.3 89 -1.1 0 0.0 0 0.0 9 39
86 A 84 PHE F H H < >TS+ 0 0 -65.5 -42.1 179.6 50.8 112.6 24.5 82 -2.7 91 -2.5 0 0.0 0 0.0 12 48
87 A 85 ARG R H H < >5TS+ 0 0 -66.0 -29.1 178.3 56.5 105.6 33.7 83 -2.6 90 -1.2 0 0.0 0 0.0 10 41
88 A 86 ALA A H H < 35TS+ 0 0 -69.9 -30.5 178.9 49.4 107.5 35.5 84 -1.5 0 0.0 0 0.0 0 0.0 7 25
89 A 87 ALA A T h < 35TS- 0 0 -90.1 8.9 179.6 -108.8 122.5 75.8 85 -1.1 0 0.0 0 0.0 0 0.0 6 29
90 A 88 GLY G T T <5TS+ 0 0 68.5 31.9 179.5 143.6 70.3 35.6 87 -1.2 0 0.0 0 0.0 0 0.0 6 26
91 A 89 LEU L t T - 0 0 -70.3 166.1 -179.4 -99.0 41.2 107.7 0 0.0 101 -2.6 0 0.0 0 0.0 14 56
98 A 96 ALA A T T 4 TS+ 0 0 -57.6 -36.6 179.5 53.2 125.7 28.7 0 0.0 0 0.0 0 0.0 0 0.0 13 45
99 A 97 GLY G T T 4 > TS+ 0 0 -65.9 -40.5 178.9 42.5 112.2 28.8 0 0.0 102 -0.8 0 0.0 0 0.0 8 45
100 A 98 ALA A T T 4 > TS+ 0 0 -74.0 -31.4 -179.8 67.5 104.2 33.1 0 0.0 103 -1.6 0 0.0 0 0.0 12 54
101 A 99 ALA A T h X > TS+ 0 0 -65.9 -7.1 178.6 88.3 75.8 57.2 97 -2.6 105 -2.2 0 0.0 104 -1.4 13 56
102 A 100 GLN Q H H > < T + 0 0 -62.7 -27.4 179.2 80.2 66.2 41.6 99 -0.8 106 -2.3 0 0.0 0 0.0 11 50
103 A 101 LEU L H H 4 < TS+ 0 0 -50.8 -32.1 177.5 18.3 113.6 36.3 100 -1.6 0 0.0 0 0.0 0 0.0 12 61
104 A 102 GLU E H H 4 < TS+ 0 0 -103.0 -48.3 -178.0 55.6 125.5 36.8 101 -1.4 0 0.0 0 0.0 0 0.0 11 50
105 A 103 GLY G H H < TS+ 0 0 -60.5 -26.5 -179.0 52.2 102.9 48.9 101 -2.2 107 -0.5 0 0.0 0 0.0 8 35
106 A 104 A SER S h X T - 0 0 -122.6 111.1 180.0 -170.8 55.6 158.8 102 -2.3 110 -2.3 0 0.0 0 0.0 8 28
107 A 105 LYS K H H > TS+ 0 0 -61.6 -44.6 179.9 48.0 92.1 25.6 105 -0.5 111 -2.2 0 0.0 0 0.0 8 31
108 A 106 ALA A H H > TS+ 0 0 -62.5 -47.0 179.5 50.9 111.4 21.3 0 0.0 112 -2.2 0 0.0 0 0.0 6 22
109 A 107 PHE F H H > TS+ 0 0 -55.3 -53.3 -178.7 46.3 111.8 20.9 0 0.0 113 -2.7 0 0.0 0 0.0 9 32
110 A 108 THR T H H X TS+ 0 0 -59.8 -43.9 179.9 51.5 110.9 26.0 106 -2.3 114 -2.4 0 0.0 0 0.0 11 48
111 A 109 LYS K H H X TS+ 0 0 -60.5 -45.9 -180.0 42.7 114.8 22.0 107 -2.2 115 -1.6 0 0.0 0 0.0 8 35
112 A 110 ASP D H H X TS+ 0 0 -68.2 -40.9 -179.9 53.1 112.8 27.9 108 -2.2 116 -2.3 0 0.0 0 0.0 8 31
113 A 111 PHE F H H X TS+ 0 0 -61.2 -46.7 -179.6 48.3 109.1 23.5 109 -2.7 117 -1.6 0 0.0 0 0.0 8 44
114 A 112 LEU L H H < >TS+ 0 0 -62.5 -38.6 179.6 49.5 112.5 29.3 110 -2.4 119 -2.2 0 0.0 0 0.0 11 42
115 A 113 ALA A H H < >5TS+ 0 0 -67.8 -43.4 -179.7 52.9 108.1 24.5 111 -1.6 118 -0.9 0 0.0 0 0.0 8 29
116 A 114 A ARG R H H < 35TS+ 0 0 -63.2 -32.2 179.6 37.9 117.1 34.9 112 -2.3 0 0.0 0 0.0 0 0.0 6 25
117 A 115 HIS H T h < 35TS- 0 0 -101.0 5.5 179.6 -126.3 105.7 69.0 113 -1.6 0 0.0 0 0.0 0 0.0 9 30
118 A 116 LYS K T T <5T + 0 0 51.9 42.8 178.7 170.7 45.1 28.0 115 -0.9 0 0.0 0 0.0 0 0.0 6 29
119 A 117 ILE I t TS+ 0 0 122.7 -55.5 178.8 53.1 109.1 123.3 0 0.0 135 -2.2 0 0.0 0 0.0 6 29
132 A 130 PRO P H H > TS+ 0 0 -76.2 -14.9 178.6 54.4 110.2 45.8 0 0.0 136 -0.9 0 0.0 0 0.0 8 26
133 A 131 ALA A H H > TS+ 0 0 -77.7 -48.3 179.5 44.2 108.7 24.6 0 0.0 137 -2.3 0 0.0 0 0.0 10 44
134 A 132 LEU L H H > TS+ 0 0 -64.5 -39.7 179.4 55.9 110.4 28.5 0 0.0 138 -2.8 0 0.0 0 0.0 10 41
135 A 133 ALA A H H X TS+ 0 0 -59.8 -37.0 178.9 45.1 110.8 30.1 131 -2.2 139 -0.8 0 0.0 0 0.0 8 29
136 A 134 TYR Y H H X TS+ 0 0 -72.9 -38.0 179.8 54.5 111.5 29.3 132 -0.9 140 -1.9 0 0.0 0 0.0 8 36
137 A 135 LEU L H H X TS+ 0 0 -61.9 -47.2 -178.9 45.5 108.9 25.3 133 -2.3 141 -3.6 0 0.0 0 0.0 12 43
138 A 136 ARG R H H < TS+ 0 0 -73.2 -19.5 178.8 52.1 112.4 46.9 134 -2.8 0 0.0 0 0.0 0 0.0 8 32
139 A 137 GLU E H H < TS+ 0 0 -83.2 -35.0 -179.9 31.6 121.5 33.8 135 -0.8 0 0.0 0 0.0 0 0.0 6 24
140 A 138 LYS K H H < TS- 0 0 -88.5 -43.2 -179.4 -160.1 97.9 30.7 136 -1.9 0 0.0 0 0.0 0 0.0 6 32
141 A 139 GLY G h < T - 0 0 77.0 160.0 179.4 -28.4 26.4 80.0 137 -3.6 0 0.0 0 0.0 0 0.0 8 34
142 A 140 ALA A S S S+ 0 0 -89.7 159.3 0.0 67.2 95.1 120.9 0 0.0 0 0.0 0 0.0 0 0.0 10 34
143 A 141 PRO P S e S+ 0 0 -63.8 151.8 -179.1 141.4 78.6 59.5 0 0.0 185 -0.6 0 0.0 0 0.0 11 35
144 A 142 ILE I E E BFG - 154 184 -159.0 159.9 -179.6 -121.9 44.6 164.6 154 -1.8 154 -2.7 0 0.0 0 0.0 13 43
145 A 143 VAL V E E BFG - 153 183 -117.1 139.7 179.1 -163.4 13.5 157.4 183 -2.9 183 -2.1 0 0.0 0 0.0 13 47
146 A 144 ILE I E E BFG - 152 182 -123.5 114.6 -179.6 -174.9 12.0 165.4 152 -2.2 152 -2.8 0 0.0 0 0.0 15 52
147 A 145 LYS K E E BFG 151 181 -111.0 145.0 179.7 999.9 999.9 148.1 181 -2.7 181 -2.2 0 0.0 0 0.0 10 43
148!A 146 ALA A e 0 0 -85.0 999.9 999.9 999.9 999.9 128.7 150 -1.6 0 0.0 0 0.0 0 0.0 9 41
149!A 153 LYS K 0 0 999.9 -30.1 179.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 30
150 A 154 GLY G e - 0 0 -90.5 130.8 -179.6 -165.3 999.9 138.8 0 0.0 148 -1.6 0 0.0 152 -0.5 5 32
151 A 155 VAL V E E BF - 147 0 -120.7 107.7 -180.0 -170.4 3.2 157.8 0 0.0 153 -0.6 0 0.0 0 0.0 8 37
152 A 156 ILE I E E BF - 146 0 -103.7 116.0 177.6 -160.5 9.2 149.5 146 -2.8 146 -2.2 150 -0.5 154 -0.8 9 35
153 A 157 VAL V E E BF - 145 0 -91.2 111.9 -178.8 -161.7 18.6 148.0 151 -0.6 0 0.0 0 0.0 0 0.0 10 36
154 A 158 ALA A E E BF - 144 0 -103.4 127.3 178.8 -176.5 23.7 150.9 144 -2.7 144 -1.8 152 -0.8 0 0.0 12 36
155 A 159 MET M S S S+ 0 0 -90.7 -17.0 179.3 42.7 75.3 51.0 0 0.0 0 0.0 0 0.0 0 0.0 9 28
156 A 160 THR T S h > TS- 0 0 -130.2 156.7 179.2 -120.8 80.4 158.2 0 0.0 160 -2.2 0 0.0 0 0.0 8 26
157 A 161 LEU L H H > TS+ 0 0 -60.4 -37.0 179.4 53.9 114.7 34.3 0 0.0 161 -3.3 0 0.0 0 0.0 12 33
158 A 162 GLU E H H > TS+ 0 0 -66.6 -37.9 179.7 47.2 109.6 29.9 0 0.0 162 -1.4 0 0.0 0 0.0 6 28
159 A 163 GLU E H H > TS+ 0 0 -70.0 -38.8 179.5 44.4 117.0 28.0 0 0.0 163 -1.9 0 0.0 0 0.0 9 29
160 A 164 ALA A H H X TS+ 0 0 -69.1 -56.4 179.5 46.4 114.2 14.4 156 -2.2 164 -3.4 0 0.0 0 0.0 17 45
161 A 165 GLU E H H X TS+ 0 0 -57.1 -31.3 178.8 54.7 111.9 37.4 157 -3.3 165 -0.8 0 0.0 0 0.0 10 43
162 A 166 ALA A H H < > TS+ 0 0 -67.0 -50.8 -179.9 38.9 114.2 15.4 158 -1.4 165 -0.6 0 0.0 0 0.0 8 38
163 A 167 ALA A H H X > TS+ 0 0 -65.5 -44.8 -178.6 65.2 106.2 25.9 159 -1.9 167 -2.2 0 0.0 166 -2.0 10 45
164 A 168 VAL V H H < 3 TS+ 0 0 -53.5 -28.3 178.0 32.9 113.5 43.2 160 -3.4 0 0.0 0 0.0 0 0.0 13 52
165 A 169 HIS H T h < < TS+ 0 0 -114.2 13.6 177.0 64.7 110.3 76.7 161 -0.8 0 0.0 162 -0.6 0 0.0 9 40
166 A 170 ASP D T T 4 X TS+ 0 0 -94.4 -43.5 179.8 39.5 109.1 38.1 163 -2.0 169 -0.7 0 0.0 0 0.0 7 37
167 A 171 MET M T T < 3 TS+ 0 0 -75.0 -27.7 179.9 48.7 119.2 39.9 163 -2.2 0 0.0 0 0.0 0 0.0 9 39
168 A 172 LEU L T T 3 TS+ 0 0 -95.9 9.6 179.7 114.2 85.0 75.9 0 0.0 170 -0.7 0 0.0 0 0.0 12 37
169 A 173 ALA A t < T + 0 0 -87.6 113.7 -179.7 53.9 56.9 139.4 166 -0.7 0 0.0 0 0.0 0 0.0 6 30
170 A 174 GLY G S S S- 0 0 151.8 179.3 180.0 -41.7 96.9 152.1 168 -0.7 172 -0.6 0 0.0 0 0.0 5 22
171 A 175 ASN N - 0 0 -80.3 115.8 -179.0 -177.4 42.5 131.7 0 0.0 0 0.0 0 0.0 0 0.0 6 17
172 A 176 ALA A t > T + 0 0 -88.3 -10.9 -178.9 117.5 43.5 56.0 170 -0.6 175 -1.5 0 0.0 0 0.0 8 20
173 A 177 PHE F T T 3 TS- 0 0 -66.3 123.7 179.7 -6.2 90.9 115.2 0 0.0 0 0.0 0 0.0 0 0.0 4 13
174 A 178 GLY G T T 3 TS+ 0 0 65.7 25.2 -178.8 113.0 108.4 45.0 0 0.0 0 0.0 0 0.0 0 0.0 4 11
175 A 179 ASP D t X T + 0 0 -135.6 103.1 179.9 179.9 40.2 150.3 172 -1.5 178 -1.3 0 0.0 0 0.0 7 17
176 A 180 ALA A T T 3 TS+ 0 0 -71.9 -16.7 180.0 69.8 82.1 48.7 0 0.0 0 0.0 0 0.0 0 0.0 6 19
177 A 181 GLY G T T 3 TS+ 0 0 -79.9 -3.0 -179.9 98.6 71.0 60.3 0 0.0 179 -1.7 0 0.0 0 0.0 4 22
178 A 182 HIS H t < T + 0 0 -85.1 73.3 -178.5 105.2 65.0 123.5 175 -1.3 0 0.0 0 0.0 0 0.0 10 29
179 A 183 ARG R - 0 0 -153.8 159.1 178.8 -173.3 42.1 171.7 177 -1.7 0 0.0 0 0.0 0 0.0 12 36
180 A 184 ILE I E E BE - 127 0 -140.9 176.9 178.8 -135.5 16.1 147.3 127 -2.5 127 -2.6 0 0.0 0 0.0 13 44
181 A 185 VAL V E E BEG - 126 147 -143.2 135.6 -179.8 -151.1 7.4 176.0 147 -2.2 147 -2.7 0 0.0 183 -0.5 11 47
182 A 186 ILE I E E BEG + 125 146 -111.3 118.1 -179.1 173.2 23.9 160.9 125 -2.4 125 -1.1 0 0.0 0 0.0 12 54
183 A 187 GLU E E E BEG - 124 145 -127.5 153.3 -179.5 -96.4 34.9 156.3 145 -2.1 145 -2.9 181 -0.5 0 0.0 11 48
184 A 188 GLU E E E B G - 0 144 -67.1 144.9 -179.5 -107.5 43.2 109.8 123 -2.2 0 0.0 0 0.0 0 0.0 10 42
185 A 189 PHE F e - 0 0 -77.8 120.2 179.4 -171.7 35.0 128.5 143 -0.6 187 -0.5 0 0.0 0 0.0 8 40
186 A 190 LEU L - 0 0 -118.0 118.6 -178.6 -160.1 10.6 164.8 0 0.0 188 -1.0 0 0.0 0 0.0 7 40
187 A 191 ASP D e + 0 0 -99.5 79.0 179.9 78.5 56.0 131.7 185 -0.5 274 -0.6 0 0.0 0 0.0 6 31
188 A 192 GLY G E E CH S- 273 0 -152.2 -152.9 180.0 -68.0 77.7 131.5 186 -1.0 0 0.0 0 0.0 0 0.0 8 31
189 A 193 GLU E E E CH - 272 0 -123.4 138.2 179.8 -130.8 35.3 163.9 272 -2.9 272 -3.4 0 0.0 0 0.0 8 40
190 A 194 GLU E E E CH + 271 0 -86.1 145.0 178.9 165.6 31.0 126.3 0 0.0 0 0.0 0 0.0 0 0.0 9 55
191 A 195 ALA A E E CH - 270 0 -154.3 156.2 178.8 -121.5 31.6 167.7 270 -1.9 270 -3.2 0 0.0 0 0.0 15 60
192 A 196 SER S E E CHI - 269 208 -103.7 139.1 -179.0 -169.7 21.0 150.2 208 -3.1 208 -1.4 0 0.0 0 0.0 12 61
193 A 197 PHE F E E CHI - 268 207 -132.7 115.4 -178.0 -175.1 7.9 165.8 268 -1.8 268 -2.6 0 0.0 0 0.0 11 66
194 A 198 ILE I E E CHI + 267 206 -119.4 137.9 178.8 168.3 6.7 157.2 206 -2.0 205 -2.1 0 0.0 206 -0.8 13 66
195 A 199 VAL V E E CHI - 266 204 -137.6 164.4 176.5 -122.0 31.2 151.8 266 -2.2 266 -2.4 0 0.0 0 0.0 12 64
196 A 200 MET M E E CHI - 265 203 -106.3 140.9 -179.1 -165.5 29.8 154.0 203 -2.5 203 -2.5 0 0.0 0 0.0 12 68
197 A 201 VAL V E E CHI - 264 202 -131.2 138.9 178.8 -178.8 23.8 171.8 264 -2.0 264 -2.7 0 0.0 0 0.0 15 64
198 A 202 ASP D E E CH - 263 0 -115.6 8.6 -179.5 -88.2 66.6 72.1 201 -2.0 0 0.0 0 0.0 0 0.0 14 52
199 A 203 GLY G S e S+ 0 0 119.1 -55.5 -179.7 22.8 119.7 115.5 262 -0.5 0 0.0 0 0.0 0 0.0 11 50
200 A 204 GLU E S S S+ 0 0 -114.3 -24.2 -178.5 63.9 116.3 53.2 0 0.0 0 0.0 0 0.0 0 0.0 9 41
201 A 205 HIS H e - 0 0 -110.6 147.5 179.8 -157.6 60.6 146.3 0 0.0 198 -2.0 0 0.0 0 0.0 10 43
202 A 206 VAL V E E CI - 197 0 -126.1 125.2 178.0 -169.8 4.0 169.6 0 0.0 0 0.0 0 0.0 0 0.0 11 52
203 A 207 LEU L E E CI - 196 0 -115.0 107.9 179.9 -136.1 23.3 161.5 196 -2.5 196 -2.5 0 0.0 0 0.0 12 51
204 A 208 PRO P E E CI + 195 0 -61.7 142.2 179.9 178.2 25.2 109.8 0 0.0 0 0.0 0 0.0 0 0.0 8 59
205 A 209 MET M E E C* - 0 0 -110.0 -80.6 -179.1 -47.5 41.6 46.2 194 -2.1 0 0.0 0 0.0 0 0.0 8 59
206 A 210 ALA A E E CI - 194 0 -157.7 167.9 179.3 -132.1 36.2 165.4 194 -0.8 194 -2.0 0 0.0 0 0.0 10 64
207 A 211 THR T E E CI + 193 0 -119.7 167.7 179.0 171.2 23.2 140.1 0 0.0 0 0.0 0 0.0 0 0.0 13 66
208 A 212 SER S E E CI - 192 0 -168.1 165.4 177.4 -144.0 21.7 169.8 192 -1.4 192 -3.1 0 0.0 0 0.0 14 64
209 A 213 GLN Q E E CJ - 229 0 -135.6 149.5 -178.2 -172.6 25.0 165.6 229 -1.8 229 -2.3 0 0.0 0 0.0 12 59
210 A 214 ASP D E E CJ - 228 0 -136.1 -174.6 179.3 -115.5 26.2 135.7 0 0.0 0 0.0 0 0.0 0 0.0 12 65
211 A 215 HIS H E E CJ + 227 0 -129.8 113.3 -179.5 171.9 24.7 167.2 227 -2.2 226 -3.5 0 0.0 227 -0.7 10 53
212 A 216 LYS K E E C* + 0 0 -91.1 -32.5 -179.5 94.3 51.8 40.1 0 0.0 223 -1.3 0 0.0 0 0.0 11 49
213 A 217 ARG R E E CJ - 222 0 -65.5 137.8 -177.9 -141.1 69.4 114.6 0 0.0 0 0.0 0 0.0 0 0.0 13 42
214 A 218 VAL V E E C* S+ 0 0 -72.8 -27.9 -178.9 66.7 75.3 40.1 221 -2.5 0 0.0 0 0.0 0 0.0 13 41
215 A 219 GLY G E E >CJ > TS- 219 0 -99.9 160.2 -179.6 -81.0 94.3 126.6 219 -2.8 219 -1.4 0 0.0 218 -1.0 9 36
216 A 220 ASP D T T 4 3 TS+ 0 0 -55.7 146.3 -178.3 20.6 113.7 97.2 0 0.0 0 0.0 0 0.0 0 0.0 9 29
217 A 221 LYS K T T 4 3 TS- 0 0 63.3 24.5 178.9 -65.4 136.9 42.7 0 0.0 0 0.0 0 0.0 0 0.0 6 26
218 A 222 ASP D T T 4 < TS+ 0 0 65.0 52.2 179.2 141.2 96.8 23.1 215 -1.0 0 0.0 0 0.0 0 0.0 9 31
219 A 223 THR T E E T - 0 0 -85.5 114.3 -179.9 -154.4 11.7 140.3 0 0.0 235 -1.3 0 0.0 0 0.0 11 59
233 A 237 PRO P T T 3 TS+ 0 0 -56.0 -38.7 -179.8 61.6 91.9 30.0 0 0.0 0 0.0 0 0.0 0 0.0 6 46
234 A 238 VAL V T T 3 TS+ 0 0 -62.1 -24.1 179.2 80.5 86.9 41.9 0 0.0 236 -1.5 0 0.0 0 0.0 8 46
235 A 239 VAL V t < T + 0 0 -87.9 84.4 179.3 171.3 68.0 130.8 232 -1.3 0 0.0 0 0.0 0 0.0 10 46
236 A 240 THR T h > T - 0 0 -80.2 -177.6 179.1 -88.3 52.5 98.3 234 -1.5 240 -2.5 0 0.0 0 0.0 7 34
237 A 241 ASP D H H > TS+ 0 0 -61.5 -40.6 179.2 47.2 130.4 27.2 0 0.0 241 -2.1 0 0.0 0 0.0 6 24
238 A 242 ASP D H H > TS+ 0 0 -66.3 -47.6 179.3 47.7 112.5 21.6 0 0.0 242 -2.3 0 0.0 0 0.0 8 25
239 A 243 VAL V H H > TS+ 0 0 -60.9 -38.0 179.2 53.1 111.1 28.5 0 0.0 243 -1.7 0 0.0 0 0.0 12 42
240 A 244 HIS H H H X TS+ 0 0 -62.3 -48.8 -179.6 46.7 110.0 19.8 236 -2.5 244 -2.1 0 0.0 0 0.0 9 44
241 A 245 GLN Q H H X TS+ 0 0 -61.9 -42.5 178.9 51.1 111.0 27.2 237 -2.1 245 -2.5 0 0.0 0 0.0 8 32
242 A 246 ARG R H H X TS+ 0 0 -64.3 -33.9 179.1 52.5 109.3 33.3 238 -2.3 246 -2.7 0 0.0 0 0.0 11 35
243 A 247 THR T H H X >TS+ 0 0 -67.9 -46.9 179.4 44.6 111.4 21.4 239 -1.7 248 -2.5 0 0.0 247 -1.8 10 52
244 A 248 MET M H H < >TS+ 0 0 -63.5 -43.0 -178.7 41.0 120.9 21.2 240 -2.1 249 -2.9 0 0.0 0 0.0 9 46
245 A 249 GLU E H H < 5TS+ 0 0 -72.9 -46.2 -178.1 29.1 126.1 25.9 241 -2.5 0 0.0 0 0.0 0 0.0 9 35
246 A 250 ARG R H H < 5TS+ 0 0 -88.9 -26.2 -176.7 13.2 137.3 41.6 242 -2.7 0 0.0 0 0.0 0 0.0 10 35
247 A 251 ILE I T h X 5TS+ 0 0 -116.4 -60.4 -177.1 42.9 121.1 36.2 243 -1.8 251 -1.6 0 0.0 0 0.0 13 55
248 A 252 ILE I H H > TS+ 0 0 -58.9 -37.4 179.2 48.6 113.2 28.3 0 0.0 254 -1.9 0 0.0 0 0.0 11 43
251 A 255 THR T H H X TS+ 0 0 -66.0 -52.3 -179.8 44.5 113.2 17.3 247 -1.6 255 -2.3 0 0.0 0 0.0 10 64
252 A 256 VAL V H H X TS+ 0 0 -59.5 -46.2 179.6 42.9 118.9 24.4 248 -2.3 256 -1.6 0 0.0 0 0.0 12 57
253 A 257 LYS K H H X TS+ 0 0 -70.7 -32.2 179.1 53.9 113.1 33.5 249 -2.8 257 -2.2 0 0.0 0 0.0 9 34
254 A 258 GLY G H H X TS+ 0 0 -70.1 -38.4 179.4 48.3 107.8 30.3 250 -1.9 258 -0.9 0 0.0 0 0.0 9 42
255 A 259 MET M H H < >TS+ 0 0 -68.5 -40.2 179.1 47.8 113.5 26.0 251 -2.3 260 -2.8 0 0.0 0 0.0 12 47
256 A 260 ALA A H H < >5TS+ 0 0 -64.5 -45.3 -179.7 55.8 107.9 21.5 252 -1.6 259 -1.9 0 0.0 0 0.0 12 33
257 A 261 ALA A H H < 35TS+ 0 0 -59.6 -26.3 -179.2 50.3 107.4 42.7 253 -2.2 0 0.0 0 0.0 0 0.0 8 22
258 A 262 GLU E T h < 35TS- 0 0 -99.3 12.6 179.4 -97.9 124.2 76.4 254 -0.9 0 0.0 0 0.0 0 0.0 7 27
259 A 263 GLY G T T <5TS+ 0 0 82.9 12.8 179.5 104.1 99.5 51.7 256 -1.9 0 0.0 0 0.0 0 0.0 6 24
260 A 264 ASN N t T - 188 0 -77.1 178.2 -179.4 -89.5 34.6 98.0 277 -1.8 276 -1.8 271 -0.5 0 0.0 11 32
274 A 278 LYS K T e 3 TS+ 0 0 -57.9 -29.8 -179.8 52.2 127.3 40.4 187 -0.6 0 0.0 0 0.0 0 0.0 7 23
275 A 279 GLN Q T T 3 TS- 0 0 -88.4 -0.7 180.0 -104.4 121.2 65.6 0 0.0 0 0.0 0 0.0 0 0.0 5 24
276 A 280 GLY G t < T + 0 0 85.6 21.7 179.0 147.0 69.7 43.2 273 -1.8 0 0.0 0 0.0 0 0.0 8 33
277 A 281 ASN N e - 0 0 -96.0 117.6 -179.6 -140.9 38.5 147.5 0 0.0 273 -1.8 0 0.0 0 0.0 9 38
278 A 282 PRO P E E CL - 272 0 -80.4 146.4 177.6 -174.8 18.1 118.6 0 0.0 0 0.0 0 0.0 0 0.0 12 51
279 A 283 LYS K E E CL - 271 0 -139.1 137.7 179.9 -119.6 26.6 175.9 271 -0.8 271 -1.9 0 0.0 0 0.0 11 55
280 A 284 VAL V E E CLa + 270 121 -81.7 123.1 177.8 174.7 27.3 132.1 120 -2.8 122 -1.0 0 0.0 0 0.0 14 60
281 A 285 ILE I E E C* - 0 0 -90.5 -40.3 -179.9 -21.7 69.9 34.1 269 -3.3 0 0.0 0 0.0 0 0.0 10 55
282 A 286 GLU E E E CL - 269 0 -165.6 161.0 178.4 -129.7 55.3 171.2 269 -1.2 269 -2.6 0 0.0 0 0.0 8 49
283 A 287 PHE F E E CL - 268 0 -117.6 148.3 176.1 -161.9 10.8 151.2 0 0.0 0 0.0 0 0.0 0 0.0 11 61
284 A 288 ASN N E E CL - 267 0 -128.7 132.1 -179.6 -144.3 17.0 175.5 267 -2.1 267 -2.5 0 0.0 0 0.0 11 58
285 A 289 A CYS C S S S+ 0 0 -85.9 30.1 -179.4 31.0 84.2 90.1 0 0.0 0 0.0 0 0.0 0 0.0 14 62
286 A 290 ARG R S S S- 0 0 -168.2 175.1 178.6 -53.8 108.0 161.3 0 0.0 0 0.0 0 0.0 0 0.0 13 67
287 A 291 PHE F - 0 0 -61.8 137.9 178.5 -104.4 64.8 113.5 0 0.0 0 0.0 0 0.0 0 0.0 13 68
288 A 292 GLY G t > T - 0 0 -63.8 139.2 -177.6 -121.9 33.9 118.6 0 0.0 292 -1.4 0 0.0 0 0.0 9 64
289 A 293 ASP D T T 4 TS+ 0 0 -48.3 -75.2 -178.5 24.5 98.9 20.4 0 0.0 0 0.0 0 0.0 0 0.0 9 66
290 A 294 LEU L T T 4 > TS+ 0 0 -60.6 -51.1 -179.1 58.0 117.7 23.5 0 0.0 293 -1.6 0 0.0 0 0.0 11 69
291 A 295 GLU E T h > 3 TS+ 0 0 -51.9 -31.3 179.9 72.6 91.7 39.8 0 0.0 295 -2.0 0 0.0 0 0.0 12 73
292 A 296 THR T H H X 3 TS+ 0 0 -52.2 -39.4 -178.0 59.5 91.9 32.6 288 -1.4 296 -2.7 0 0.0 0 0.0 13 77
293 A 297 GLN Q H H > < TS+ 0 0 -61.1 -61.8 179.2 34.8 109.4 15.4 290 -1.6 297 -1.3 0 0.0 0 0.0 15 71
294 A 298 PRO P H H > TS+ 0 0 -65.4 -29.3 179.0 55.8 118.9 28.8 0 0.0 298 -0.6 0 0.0 0 0.0 16 75
295 A 299 ILE I H H X > TS+ 0 0 -66.4 -43.9 179.6 51.7 103.4 23.6 291 -2.0 298 -1.3 0 0.0 299 -0.9 14 72
296 A 300 MET M H H < 3 TS+ 0 0 -62.8 -29.2 179.7 62.5 102.0 34.3 292 -2.7 0 0.0 0 0.0 0 0.0 10 67
297 A 301 LEU L H H < 3 TS+ 0 0 -67.3 -22.2 179.6 44.0 107.4 42.6 293 -1.3 0 0.0 0 0.0 0 0.0 13 63
298 A 302 ARG R H H < < TS+ 0 0 -96.5 -15.7 -178.6 109.6 87.3 54.6 295 -1.3 323 -2.8 294 -0.6 0 0.0 13 52
299 A 303 MET M B h < B T + 322 0 -69.2 120.6 179.7 171.5 33.9 120.5 295 -0.9 0 0.0 0 0.0 0 0.0 10 56
300 A 304 LYS K + 0 0 -101.6 -19.5 178.8 90.5 52.5 50.2 321 -2.7 0 0.0 0 0.0 0 0.0 8 39
301 A 305 SER S S S S- 0 0 -74.0 160.9 179.1 -99.1 90.0 107.2 321 -1.2 303 -0.7 0 0.0 0 0.0 9 39
302 A 306 ASP D h > T - 0 0 -85.5 113.3 -179.5 -160.0 29.3 139.1 0 0.0 306 -2.0 0 0.0 0 0.0 10 42
303 A 307 LEU L H H > TS+ 0 0 -60.4 -42.7 179.9 51.2 90.0 31.0 301 -0.7 307 -2.4 0 0.0 0 0.0 9 64
304 A 308 VAL V H H > TS+ 0 0 -63.1 -45.0 179.5 50.8 109.2 21.0 0 0.0 308 -2.5 0 0.0 0 0.0 8 56
305 A 309 GLU E H H > TS+ 0 0 -59.2 -44.6 179.6 46.7 112.7 24.4 0 0.0 309 -2.0 0 0.0 0 0.0 7 47
306 A 310 LEU L H H X TS+ 0 0 -66.1 -41.8 179.1 50.6 111.4 27.3 302 -2.0 310 -2.0 0 0.0 0 0.0 11 55
307 A 311 CYS C H H X TS+ 0 0 -64.0 -40.6 179.5 49.7 110.5 26.2 303 -2.4 311 -1.8 0 0.0 0 0.0 9 64
308 A 312 LEU L H H X TS+ 0 0 -65.5 -42.3 178.5 51.1 109.1 24.4 304 -2.5 312 -1.0 0 0.0 0 0.0 11 49
309 A 313 ALA A H H < >>TS+ 0 0 -61.2 -39.4 179.3 51.9 109.4 25.6 305 -2.0 314 -3.1 0 0.0 312 -0.6 11 39
310 A 314 ALA A H H < >5TS+ 0 0 -65.1 -36.3 179.9 57.1 104.0 29.7 306 -2.0 313 -1.4 0 0.0 0 0.0 14 49
311 A 315 CYS C H H < 35TS+ 0 0 -67.6 -23.7 178.6 42.3 111.4 42.6 307 -1.8 0 0.0 0 0.0 0 0.0 11 46
312 A 316 GLU E T h < <5TS- 0 0 -108.0 18.9 179.0 -110.9 118.5 82.3 308 -1.0 0 0.0 309 -0.6 0 0.0 6 35
313 A 317 SER S T g <5TS+ 0 0 57.7 36.0 -179.8 117.6 85.4 40.3 310 -1.4 0 0.0 0 0.0 0 0.0 11 32
314 A 318 LYS K g > T + 0 0 -62.7 -27.6 179.5 67.5 67.3 37.8 0 0.0 318 -1.7 0 0.0 0 0.0 13 38
316 A 320 ASP D G G 3 TS+ 0 0 -70.9 -6.0 179.4 60.3 93.2 57.9 0 0.0 0 0.0 0 0.0 0 0.0 9 28
317 A 321 GLU E G G < TS+ 0 0 -101.4 4.2 -179.0 75.2 98.6 69.6 314 -1.8 0 0.0 0 0.0 0 0.0 5 27
318 A 322 LYS K g < T - 0 0 -117.6 163.5 177.5 -153.7 60.6 137.3 315 -1.7 0 0.0 0 0.0 0 0.0 9 32
319 A 323 THR T - 0 0 -129.3 157.0 177.6 -133.3 14.9 153.0 0 0.0 321 -0.5 0 0.0 0 0.0 7 32
320 A 324 SER S - 0 0 -117.6 120.5 -179.3 -156.7 18.4 168.1 0 0.0 0 0.0 0 0.0 0 0.0 10 39
321 A 325 GLU E - 0 0 -98.5 136.5 -178.7 -169.6 11.0 146.5 319 -0.5 300 -2.7 0 0.0 301 -1.2 7 31
322 A 326 TRP W B B B - 299 0 -129.7 145.7 178.7 -107.8 27.7 160.5 0 0.0 0 0.0 0 0.0 0 0.0 8 38
323 A 327 ASP D - 0 0 -68.2 137.3 179.8 -136.4 24.0 118.1 298 -2.8 0 0.0 0 0.0 0 0.0 8 34
324 A 328 GLU E S S S+ 0 0 -66.1 -27.2 179.3 94.4 79.7 39.1 0 0.0 0 0.0 0 0.0 0 0.0 6 33
325 A 329 ARG R S S S- 0 0 -68.0 143.7 177.7 -121.4 79.4 110.5 0 0.0 0 0.0 0 0.0 0 0.0 9 40
326 A 330 ALA A E E C M - 0 384 -78.9 162.2 179.1 -147.4 25.3 113.8 384 -2.2 384 -2.3 0 0.0 0 0.0 15 55
327 A 331 A SER S E E CKM - 230 383 -133.6 151.6 -179.4 -173.2 13.0 164.1 230 -2.7 230 -2.2 0 0.0 0 0.0 17 63
328 A 332 LEU L E E CKM - 229 382 -147.5 138.9 179.8 -161.2 4.9 174.4 382 -2.0 382 -1.9 0 0.0 0 0.0 17 70
329 A 333 GLY G E E CKM - 228 381 -126.5 140.2 179.6 -157.8 3.3 165.5 228 -2.9 228 -1.6 0 0.0 0 0.0 16 74
330 A 334 VAL V E E CKM - 227 380 -117.6 126.7 180.0 -136.2 16.5 164.3 380 -2.3 380 -2.4 0 0.0 0 0.0 15 74
331 A 335 VAL V E E C M - 0 379 -84.9 131.1 176.8 -154.7 7.2 129.6 226 -2.3 333 -0.6 0 0.0 0 0.0 14 71
332 A 336 MET M E E C M - 0 378 -103.7 116.9 -177.2 -173.5 25.9 159.5 378 -2.4 378 -1.9 0 0.0 377 -1.9 13 72
333 A 337 ALA A E E CNM - 407 376 -113.2 167.0 178.5 -100.1 28.7 132.2 407 -2.9 407 -1.7 331 -0.6 0 0.0 12 62
334 A 338 ALA A E E CN > T - 406 0 -84.8 131.0 -179.7 -94.4 54.1 136.2 375 -2.5 337 -2.0 0 0.0 0 0.0 16 47
335 A 339 GLY G T e 3 TS+ 0 0 -47.2 130.3 -179.4 31.6 110.4 98.0 405 -0.9 0 0.0 0 0.0 0 0.0 9 38
336 A 340 GLY G T T > TS+ 0 0 111.4 -34.1 179.0 163.1 88.9 94.3 0 0.0 339 -2.2 0 0.0 0 0.0 8 35
337 A 341 TYR Y T T < T + 0 0 -57.7 144.0 -0.3 36.3 60.5 109.0 334 -2.0 0 0.0 0 0.0 0 0.0 11 38
338 A 342 PRO P T T 3 TS+ 0 0 -68.3 -2.3 178.4 41.7 131.9 170.2 0 0.0 0 0.0 0 0.0 0 0.0 9 37
339 A 343 GLY G S t < TS- 0 0 -85.2 -149.0 179.4 -32.9 119.6 79.7 336 -2.2 0 0.0 0 0.0 0 0.0 5 27
340 A 344 ASP D + 0 0 -71.8 147.4 -179.7 174.8 66.2 113.7 0 0.0 0 0.0 0 0.0 0 0.0 6 23
341 A 345 TYR Y - 0 0 -147.4 168.1 179.4 -108.9 28.4 157.9 0 0.0 0 0.0 0 0.0 0 0.0 9 29
342 A 346 ARG R - 0 0 -103.1 147.0 178.6 -163.7 27.1 140.5 0 0.0 0 0.0 0 0.0 0 0.0 8 30
343 A 347 THR T + 0 0 -122.8 165.4 179.0 59.3 59.6 144.8 0 0.0 0 0.0 0 0.0 0 0.0 9 38
344 A 348 GLY G + 0 0 95.7 4.1 179.3 144.0 62.9 60.2 372 -1.8 0 0.0 0 0.0 0 0.0 7 33
345 A 349 ASP D - 0 0 -80.5 132.4 179.3 -116.1 53.9 129.4 0 0.0 372 -2.1 0 0.0 0 0.0 9 37
346 A 350 VAL V B B C - 371 0 -68.6 130.5 179.6 -135.3 25.8 118.1 0 0.0 348 -0.5 0 0.0 0 0.0 9 35
347 A 351 ILE I - 0 0 -92.3 127.0 -179.2 -162.5 22.0 142.5 370 -2.9 0 0.0 0 0.0 0 0.0 12 49
348 A 352 HIS H B B D + 402 0 -109.4 153.1 178.0 28.4 59.7 141.4 402 -2.9 402 -2.0 346 -0.5 0 0.0 8 36
349 A 353 GLY G + 0 0 79.4 15.2 178.8 163.3 68.2 51.3 0 0.0 0 0.0 0 0.0 0 0.0 7 33
350 A 354 LEU L - 0 0 -65.6 144.8 179.9 -95.7 48.2 110.3 0 0.0 0 0.0 0 0.0 0 0.0 7 45
351 A 355 PRO P - 0 0 -65.5 134.9 180.0 -159.2 25.4 114.0 0 0.0 0 0.0 0 0.0 0 0.0 6 38
352 A 356 LEU L S S S+ 0 0 -85.5 -18.5 -179.6 30.0 78.8 50.2 0 0.0 0 0.0 0 0.0 0 0.0 4 27
353 A 357 GLU E S S S- 0 0 -141.8 150.9 179.3 -117.7 81.5 168.0 0 0.0 0 0.0 0 0.0 0 0.0 4 23
354 A 358 GLU E - 0 0 -91.6 130.0 179.4 -158.9 28.3 141.1 0 0.0 0 0.0 0 0.0 0 0.0 7 33
355 A 359 VAL V t > T - 0 0 -112.5 140.7 -179.8 -100.2 26.9 154.0 0 0.0 358 -1.4 0 0.0 0 0.0 6 23
356 A 360 ALA A T T 3 TS+ 0 0 -58.3 130.6 179.4 31.5 103.9 107.4 0 0.0 0 0.0 0 0.0 0 0.0 4 30
357 A 361 GLY G T e 3 TS+ 0 0 106.0 -8.3 -179.5 47.7 114.6 72.3 0 0.0 383 -2.4 0 0.0 0 0.0 7 44
358 A 362 GLY G E E CO < T - 382 0 -158.2 162.4 -179.0 -169.0 54.9 170.9 355 -1.4 0 0.0 0 0.0 0 0.0 14 51
359 A 363 LYS K E E CO - 381 0 -161.3 138.7 178.0 -139.3 19.7 164.0 381 -2.4 381 -2.8 0 0.0 361 -0.7 10 65
360 A 364 VAL V E E CO - 380 0 -101.0 108.5 179.5 -164.2 26.6 151.9 0 0.0 0 0.0 0 0.0 0 0.0 9 71
361 A 365 PHE F E E CO - 379 0 -95.3 139.7 -179.9 -137.2 9.8 139.5 379 -2.6 379 -2.1 359 -0.7 0 0.0 13 72
362 A 366 HIS H E E CO + 378 0 -98.7 139.9 177.1 157.1 31.3 141.2 0 0.0 0 0.0 0 0.0 0 0.0 15 71
363 A 367 ALA A S e S+ 0 0 -118.5 -90.3 179.7 22.6 74.3 59.4 377 -2.6 365 -1.7 0 0.0 0 0.0 16 66
364 A 368 GLY G S e S+ 0 0 -85.9 74.9 179.0 114.3 95.3 121.6 376 -1.8 373 -2.7 0 0.0 0 0.0 14 56
365 A 369 THR T E E DP + 372 0 -140.2 153.5 178.3 178.0 35.2 167.1 363 -1.7 37 -1.1 0 0.0 0 0.0 15 54
366 A 370 LYS K E E DP - 371 0 -151.1 161.7 179.4 -97.9 33.7 166.6 371 -2.0 371 -2.6 0 0.0 0 0.0 11 47
367 A 371 LEU L E E DP 370 0 -85.1 136.2 179.7 999.9 999.9 133.2 0 0.0 0 0.0 0 0.0 0 0.0 8 34
368!A 372 ALA A e 0 0 -110.2 999.9 999.9 999.9 999.9 42.5 369 -3.7 0 0.0 0 0.0 0 0.0 5 20
369!A 376 GLN Q e 0 0 999.9 -65.8 -179.9 999.9 999.9 999.9 0 0.0 368 -3.7 0 0.0 0 0.0 6 26
370 A 377 VAL V E E DP - 367 0 -97.1 127.9 -179.9 -178.5 999.9 143.8 0 0.0 347 -2.9 0 0.0 0 0.0 10 38
371 A 378 VAL V E E DPC - 366 346 -124.7 157.3 179.5 -92.4 32.9 151.2 366 -2.6 366 -2.0 0 0.0 0 0.0 13 41
372 A 379 THR T E E DP + 365 0 -65.2 148.4 -178.4 170.5 38.6 108.5 345 -2.1 344 -1.8 0 0.0 0 0.0 14 49
373 A 380 ASN N e + 0 0 -156.2 46.3 179.8 15.5 54.7 97.3 364 -2.7 0 0.0 0 0.0 0 0.0 10 45
374 A 381 GLY G S S S- 0 0 162.9 170.3 179.8 -87.0 81.3 154.1 0 0.0 0 0.0 0 0.0 0 0.0 10 49
375 A 382 GLY G S e S+ 0 0 -66.9 -54.7 177.9 44.1 117.3 17.0 0 0.0 334 -2.5 0 0.0 377 -0.7 10 50
376 A 383 ARG R E E CM S+ 333 0 -94.6 115.8 -176.5 170.7 71.4 150.4 0 0.0 364 -1.8 0 0.0 0 0.0 11 64
377 A 384 VAL V E E C* + 0 0 -93.2 -51.0 -179.0 5.5 52.6 27.5 332 -1.9 363 -2.6 375 -0.7 0 0.0 15 69
378 A 385 LEU L E E CMO - 332 362 -136.4 164.4 176.4 -152.9 46.6 154.9 332 -1.9 332 -2.4 0 0.0 0 0.0 14 76
379 A 386 CYS C E E CMO - 331 361 -140.3 107.3 180.0 -158.5 13.7 157.6 361 -2.1 361 -2.6 0 0.0 381 -0.6 15 77
380 A 387 VAL V E E CMO - 330 360 -90.5 118.3 -177.7 -170.6 18.4 146.1 330 -2.4 330 -2.3 0 0.0 0 0.0 16 73
381 A 388 A THR T E E CMO + 329 359 -115.5 148.8 -179.8 174.5 9.5 147.9 359 -2.8 359 -2.4 379 -0.6 0 0.0 16 74
382 A 389 ALA A E E CMO - 328 358 -152.3 151.8 178.9 -128.0 23.2 174.4 328 -1.9 328 -2.0 0 0.0 0 0.0 17 57
383 A 390 LEU L E E CM + 327 0 -98.0 153.9 179.8 164.5 30.1 132.5 357 -2.4 0 0.0 0 0.0 0 0.0 16 51
384 A 391 GLY G E E CM - 326 0 -166.1 151.1 -179.4 -115.7 48.4 165.6 326 -2.3 326 -2.2 0 0.0 0 0.0 13 40
385 A 392 HIS H S S S+ 0 0 -65.1 -18.6 177.1 20.9 107.5 44.3 0 0.0 0 0.0 0 0.0 0 0.0 9 31
386 A 393 THR T S h > TS- 0 0 -140.3 162.3 178.4 -110.2 87.4 156.0 0 0.0 390 -2.5 0 0.0 0 0.0 8 37
387 A 394 VAL V H H > TS+ 0 0 -64.1 -30.3 178.8 57.7 120.9 32.5 0 0.0 391 -2.4 0 0.0 0 0.0 14 49
388 A 395 ALA A H H > TS+ 0 0 -64.9 -43.2 179.5 43.2 109.0 24.0 0 0.0 392 -1.7 0 0.0 0 0.0 9 37
389 A 396 GLU E H H > TS+ 0 0 -69.7 -41.9 179.2 51.9 113.1 25.1 0 0.0 393 -2.1 0 0.0 0 0.0 10 36
390 A 397 ALA A H H X TS+ 0 0 -61.2 -40.3 179.7 52.5 108.0 26.1 386 -2.5 394 -2.3 0 0.0 0 0.0 15 53
391 A 398 GLN Q H H X TS+ 0 0 -62.0 -44.0 179.6 49.6 109.0 23.9 387 -2.4 395 -2.2 0 0.0 0 0.0 14 52
392 A 399 LYS K H H X TS+ 0 0 -61.8 -44.9 -179.8 46.9 112.1 25.5 388 -1.7 396 -1.9 0 0.0 0 0.0 8 39
393 A 400 ARG R H H X TS+ 0 0 -64.8 -42.5 -179.5 52.5 111.4 25.8 389 -2.1 397 -1.9 0 0.0 0 0.0 12 41
394 A 401 ALA A H H X TS+ 0 0 -60.5 -50.1 179.8 43.1 112.1 20.8 390 -2.3 398 -0.6 0 0.0 0 0.0 16 55
395 A 402 TYR Y H H < > TS+ 0 0 -66.2 -34.1 178.7 54.1 112.5 30.8 391 -2.2 398 -0.7 0 0.0 0 0.0 10 48
396 A 403 ALA A H H < > TS+ 0 0 -66.7 -33.5 -179.0 57.8 103.8 30.0 392 -1.9 399 -1.1 0 0.0 0 0.0 7 39
397 A 404 LEU L H H < 3 TS+ 0 0 -71.9 -19.3 179.7 52.3 103.2 47.4 393 -1.9 0 0.0 0 0.0 0 0.0 10 43
398 A 405 MET M T h < X TS+ 0 0 -101.8 12.8 -179.6 107.0 76.2 69.2 395 -0.7 401 -0.7 394 -0.6 0 0.0 8 49
399 A 406 THR T T T < TS+ 0 0 -54.6 -48.4 -178.2 40.4 82.5 31.2 396 -1.1 0 0.0 0 0.0 0 0.0 6 33
400 A 407 ASP D T T 3 TS+ 0 0 -80.4 -15.2 -177.0 100.4 94.5 53.2 0 0.0 0 0.0 0 0.0 0 0.0 8 28
401 A 408 ILE I t < T + 0 0 -81.6 134.4 179.4 136.0 45.2 126.1 398 -0.7 0 0.0 0 0.0 0 0.0 9 41
402 A 409 HIS H B B D + 348 0 -170.4 158.5 176.8 175.1 22.7 170.4 348 -2.0 348 -2.9 0 0.0 0 0.0 8 40
403 A 410 TRP W t > T - 0 0 -158.6 162.8 -178.9 -57.9 57.4 160.3 0 0.0 406 -2.0 0 0.0 0 0.0 9 39
404 A 411 ASP D T T 3 TS- 0 0 -55.1 116.9 178.8 -4.9 120.9 108.2 0 0.0 0 0.0 0 0.0 0 0.0 5 30
405 A 412 ASP D T e 3 TS+ 0 0 73.7 20.2 178.8 159.3 89.4 51.0 0 0.0 335 -0.9 0 0.0 0 0.0 6 34
406 A 413 CYS C E E CN < T + 334 0 -69.4 154.5 178.5 170.0 11.7 108.5 403 -2.0 0 0.0 0 0.0 0 0.0 10 48
407 A 414 PHE F E E CN - 333 0 -160.3 164.9 179.2 -178.2 15.7 170.2 333 -1.7 333 -2.9 0 0.0 0 0.0 8 47
408 A 415 CYS C - 0 0 -159.3 164.2 176.6 -88.0 40.3 164.0 0 0.0 0 0.0 0 0.0 0 0.0 9 57
409 A 416 ARG R - 0 0 -75.4 143.6 -179.3 -155.6 30.6 127.2 0 0.0 0 0.0 0 0.0 0 0.0 12 54
410 A 417 LYS K S S S+ 0 0 -102.3 0.5 -177.8 51.9 83.9 63.0 0 0.0 0 0.0 0 0.0 0 0.0 5 44
411 A 418 ASP D t > T + 0 0 -126.5 27.1 179.8 160.0 64.1 87.1 0 0.0 414 -2.4 0 0.0 0 0.0 7 45
412 A 419 ILE I T T 3 TS+ 0 0 -54.3 121.2 -179.8 15.7 78.1 106.9 0 0.0 0 0.0 0 0.0 0 0.0 12 59
413 A 420 GLY G T h > 3 TS+ 0 0 90.6 10.3 -178.8 136.2 82.1 57.9 0 0.0 417 -2.3 0 0.0 0 0.0 14 58
414 A 421 TRP W H H > < TS+ 0 0 -57.6 -41.6 179.2 49.4 71.9 30.3 411 -2.4 418 -1.7 0 0.0 0 0.0 8 40
415 A 422 ARG R H H > TS+ 0 0 -65.3 -41.1 179.7 47.1 113.0 28.3 0 0.0 419 -0.8 0 0.0 0 0.0 6 38
416 A 423 ALA A H H 4 TS+ 0 0 -68.8 -36.6 179.7 54.5 109.1 30.6 0 0.0 0 0.0 0 0.0 0 0.0 8 40
417 A 424 ILE I H H < TS+ 0 0 -65.9 -36.4 177.8 46.5 109.2 30.8 413 -2.3 0 0.0 0 0.0 0 0.0 8 34
418 A 425 GLU E H H < T 0 0 -75.9 -18.4 -179.1 999.9 999.9 44.8 414 -1.7 0 0.0 0 0.0 0 0.0 5 17
419 A 426 ARG R h < T 0 0 77.2 999.9 999.9 999.9 999.9 116.4 415 -0.8 0 0.0 0 0.0 0 0.0 4 23
1gsoA.pdb
1GSO LIGASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEEE SHHHHHHHHHHTT TTEEEEEEEE HHHHHSTTEEE TT HHHHHHHHHHTT SEEEE SHHHHHTTHHHHHHHTT EES TTT Kabs/Sand
chirality ------+-+-++++++++++++-++++-----+--+++++-++----+--+++++++++++++---+----+-+++++-++++++++-+-+-+---+++ chirality
bends SSSSSSSSSSSSS SS S SS SSSSSSSS SS SSSSSSSSSS S SSSSSSS SSSSSSSSS S SSS bends
turns TTTTTTTTTTTTTTTTT TTTTTTTTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTT TTTT turns
5-turns >5555< >5555< >5555< 5-turns
3-turns >>333X33< >33< >33< >33< >> 3-turns
bridge-2 bbbb ccc dd bridge-2
bridge-1 aaaaaaa a*aaaaaa ccc bbbb dd bridge-1
sheets AAAAAAA AAAAAAAA AAA AAAA AA sheets
4-turns >>>>XXXX<<<< >>>4<<< >>>>XXXX<<<< >>>4<<<>>>>X<<<< >444 4-turns
summary EEEEEEE hHHHHHHHHHHhTtTeEEEEEEEEehHHHHHhTeEEEe tTThHHHHHHHHHHhTtSEEEEehHHHHHhhHHHHHHHhTteEES tTTT summary
sequence EFMKVLVIGNGGREHALAWKAAQSPLVETVFVAPGNAGTALEPALQNVAIGVTDIPALLDFAQNEKIDLTIVGPEAPLVKGVVDTFRAAGLKIFGPTAGA sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand THHHH HHHHHHHHHHTT B EEEESSSSHHHHHHHHH SSEEEE EEEESSHHHHHHHHTTTT S TT TT EEEEE EEEEEEEEEEESS Kabs/Sand
chirality +++++-++++++++++-+-+--+---++-++++++++++--++--- -----+-+++++++++++++--+-+++++---+----+--+---+----++ chirality
bends S SSS SSSSSSSSSSS SSSSSSSSSSSSS SS SSSSSSSSSSSSSS S SS SS S SS bends
turns TTTTTTTTTTTTTTTTTTT TTTTTTTTTTT TTTTTTTTTTTTTT TTTTTTT turns
5-turns >5555< 5-turns
3-turns ><<< >33< >>333X33< 3-turns
bridge-2 GGGG GGGG IIIIII bridge-2
bridge-1 a EEEE FFFF FFFF EEEE HHHHHHHHHHH bridge-1
sheets BBBB BBBB BBBB BBBBB CCCCCCCCCCC sheets
4-turns X>44>>XXXX<<<< >>>>XXX<<<< >>>>XX>555<< >5555< 5-turns
3-turns >33< >33< >33< >33< >33< >33< 3-turns
bridge-2 KKKK LLLLLL a bridge-2
bridge-1 III*IIIJJJ*J*J J**J****JJJ HHHHHHHHHHH LLL*LLL B bridge-1
sheets CCCCCCCCCCCCCC CCCCCCCCCCCC CCCCCCCCCCC CCCCCCC sheets
4-turns >444< >>>>XXXX<<>>XXXX<<<< >44>X>>X<<<< 4-turns
summary eEEEEEEEEEEEEEETTTEEEEEEEEEEEEStTTthHHHHHHHHHHhHHHHHHHHHHhTt eEEEEEEEEEEEeTteEEEEEEESS tTThHHHHHHHh summary
sequence HVLPMATSQDHKRVGDKDTGPNTGGMGAYSPAPVVTDDVHQRTMERIIWPTVKGMAAEGNTYTGFLYAGLMIDKQGNPKVIEFNCRFGDLETQPIMLRMK sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand S HHHHHHHHHTT GGG B SSEEEEEEEEETTTTS B B SS TTEEEEESSEEE EEE SSEEEEEEEEESSHHHHHHHHHHHTTT Kabs/Sand
chirality --+++++++++-+++++------+----------++++-+--++---++--+---++----++++- --++-+++---+-+-+-++++++++++++++ chirality
bends S SSSSSSSSSSS SS SS SS SS SS SS SS SSS SSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTT TTTTTT TTTT TTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >>3<<>>3<< >3><3< >33< >>3X<3 3-turns
bridge-2 MMMMMMMM C OOOOO bridge-2
bridge-1 B KKKK NN C D OOOOO PPP PPP M*MMMMMMM bridge-1
sheets CCCCCCCCC CCCCC DDD DDD CCCCCCCCC sheets
4-turns >>>>XXX<<<< >>>>XXXXX<<<< 4-turns
summary ShHHHHHHHHHhggGGGg B SSEEEEEEEEEeTTTt B B SS tTeEEEEEeeEEEeeEEEeSeEEEEEEEEEShHHHHHHHHHHHhTT summary
sequence SDLVELCLAACESKLDEKTSEWDERASLGVVMAAGGYPGDYRTGDVIHGLPLEEVAGGKVFHAGTKLAQVVTNGGRVLCVTALGHTVAEAQKRAYALMTD sequence
310 320 330 340 350 360 370 380 390 400
author author
Kabs/Sand B TTEE S TTHHHHH Kabs/Sand
chirality ++--++---++++++++ chirality
bends SS S SSSSSS bends
turns T TTTT TTTTTTTTT turns
5-turns 5-turns
3-turns < >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 D NN bridge-1
sheets CC sheets
4-turns >>>4<<< 4-turns
summary tBtTeEE StThHHHHHh summary
sequence IHWDDCFCRKDIGWRAIER sequence
410
Messages
chain break between 148(A 146 ) and 149(A 153 )
chain break between 368(A 372 ) and 369(A 376 )