Secondary structure calculation program - copyright by David Keith Smith, 1989
1ps1A.pdb
1PS1 ANTIBIOTIC BIOSYNTHESIS MOL_ID: 1; MOL_ID: 1;
Sequence length - 304
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 3 GLN Q 0 0 999.9 163.9 -179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 8 29
2 A 4 ASP D + 0 0 14.9 76.7 176.8 144.7 999.9 56.5 0 0.0 0 0.0 0 0.0 0 0.0 6 27
3 A 5 VAL V - 0 0 -126.3 132.1 -177.9 -103.6 53.1 167.8 0 0.0 0 0.0 0 0.0 0 0.0 5 34
4 A 6 ASP D + 0 0 -63.3 136.8 178.8 177.7 43.0 109.1 0 0.0 0 0.0 0 0.0 0 0.0 5 32
5 A 7 PHE F - 0 0 -144.5 154.9 -179.6 -122.9 35.7 169.6 0 0.0 7 -1.1 0 0.0 0 0.0 7 40
6 A 8 HIS H + 0 0 -94.1 86.1 -178.7 151.2 45.8 136.1 0 0.0 0 0.0 0 0.0 0 0.0 7 37
7 A 9 ILE I - 0 0 -122.5 83.3 -179.1 -175.2 20.4 132.8 5 -1.1 9 -2.3 0 0.0 0 0.0 7 44
8 A 10 PRO P + 0 0 -76.1 60.7 179.4 107.1 45.8 106.0 0 0.0 0 0.0 0 0.0 0 0.0 4 32
9 A 11 LEU L S S S- 0 0 -134.7 151.3 -179.6 -93.1 78.0 162.4 7 -2.3 0 0.0 0 0.0 0 0.0 6 37
10 A 12 PRO P - 0 0 -68.8 117.9 178.4 -130.5 35.6 119.5 0 0.0 0 0.0 0 0.0 0 0.0 5 31
11 A 13 GLY G + 0 0 -68.1 137.7 179.6 168.5 38.0 116.9 0 0.0 0 0.0 0 0.0 0 0.0 7 36
12 A 14 ARG R - 0 0 -144.3 164.0 -179.4 -177.0 15.3 156.7 0 0.0 0 0.0 0 0.0 0 0.0 8 37
13 A 15 GLN Q - 0 0 -167.7 136.2 -177.1 -88.6 37.7 152.6 0 0.0 0 0.0 0 0.0 0 0.0 12 50
14 A 16 SER S t > T - 0 0 -55.8 125.1 179.1 -141.3 20.6 100.3 53 -2.6 17 -2.3 0 0.0 0 0.0 12 44
15 A 17 PRO P T T 3 TS+ 0 0 -55.2 -26.3 -179.9 56.7 103.4 36.3 0 0.0 0 0.0 0 0.0 0 0.0 7 28
16 A 18 ASP D T h > 3 TS+ 0 0 -87.3 11.9 -175.7 109.8 75.4 69.5 0 0.0 20 -1.5 0 0.0 0 0.0 10 33
17 A 19 HIS H H H > < T + 0 0 -58.4 -41.9 -178.1 54.7 68.6 35.3 14 -2.3 21 -2.2 0 0.0 0 0.0 11 40
18 A 20 ALA A H H > TS+ 0 0 -61.8 -46.6 179.4 47.7 108.8 22.4 0 0.0 22 -2.2 0 0.0 0 0.0 7 31
19 A 21 ARG R H H > TS+ 0 0 -61.3 -33.1 -179.1 53.0 112.9 27.6 0 0.0 23 -2.0 0 0.0 0 0.0 7 33
20 A 22 ALA A H H < TS+ 0 0 -68.9 -41.5 179.1 46.5 108.3 29.8 16 -1.5 0 0.0 0 0.0 0 0.0 13 42
21 A 23 GLU E H H < TS+ 0 0 -69.4 -32.6 178.7 55.7 111.5 34.0 17 -2.2 0 0.0 0 0.0 0 0.0 9 48
22 A 24 ALA A H H < TS+ 0 0 -66.5 -51.5 -179.5 36.7 113.0 21.6 18 -2.2 0 0.0 0 0.0 0 0.0 7 36
23 A 25 GLU E S h < > TS+ 0 0 -86.0 7.1 -179.5 117.8 83.3 68.8 19 -2.0 26 -1.1 0 0.0 0 0.0 7 36
24 A 26 GLN Q T T 3 T + 0 0 -40.4 -43.7 -174.0 52.2 69.1 36.9 0 0.0 0 0.0 0 0.0 0 0.0 12 50
25 A 27 LEU L T h > 3 TS+ 0 0 -77.7 -27.0 -178.6 79.3 82.2 44.5 0 0.0 29 -2.0 0 0.0 0 0.0 8 45
26 A 28 ALA A H H > < TS+ 0 0 -50.6 -41.6 -177.8 49.2 96.6 24.0 23 -1.1 30 -2.3 0 0.0 0 0.0 7 35
27 A 29 TRP W H H > TS+ 0 0 -66.9 -60.0 -179.5 40.9 111.8 17.3 0 0.0 31 -0.8 0 0.0 0 0.0 8 46
28 A 30 PRO P H H 4 >TS+ 0 0 -60.6 -27.2 178.8 53.9 116.9 31.7 0 0.0 33 -2.3 0 0.0 34 -1.0 13 50
29 A 31 ARG R H H < >5TS+ 0 0 -68.4 -65.2 -177.4 50.6 104.1 6.2 25 -2.0 32 -3.4 0 0.0 0 0.0 10 36
30 A 32 SER S H H < 35TS+ 0 0 -50.8 -10.4 -179.7 53.0 110.2 55.7 26 -2.3 0 0.0 0 0.0 0 0.0 7 29
31 A 33 LEU L T h < 35TS- 0 0 -107.9 8.5 178.9 -113.6 116.1 75.8 27 -0.8 0 0.0 0 0.0 0 0.0 10 34
32 A 34 GLY G T T <5TS+ 0 0 70.2 17.8 -178.4 123.6 82.2 51.5 29 -3.4 0 0.0 0 0.0 0 0.0 8 32
33 A 35 LEU L S t > TS- 0 0 -89.5 160.9 -179.5 -117.4 79.2 123.8 0 0.0 40 -1.6 0 0.0 39 -1.4 6 18
37 A 39 ASP D H H > 3 TS+ 0 0 -67.0 -23.4 178.7 56.9 111.8 54.6 0 0.0 41 -1.4 0 0.0 0 0.0 6 19
38 A 40 ALA A H H > 3 TS+ 0 0 -81.9 -22.3 -179.7 50.7 106.5 47.0 0 0.0 42 -1.0 0 0.0 0 0.0 6 16
39 A 41 ALA A H H > < TS+ 0 0 -78.9 -39.9 172.6 53.9 107.4 29.2 36 -1.4 43 -1.6 0 0.0 0 0.0 9 28
40 A 42 ALA A H H X TS+ 0 0 -53.5 -50.3 -179.7 43.1 113.4 21.8 36 -1.6 44 -2.5 0 0.0 0 0.0 11 33
41 A 43 GLU E H H X TS+ 0 0 -71.4 -29.3 178.8 57.7 107.1 35.9 37 -1.4 45 -1.5 0 0.0 0 0.0 8 28
42 A 44 ARG R H H < TS+ 0 0 -68.2 -26.7 -179.9 47.0 111.7 29.1 38 -1.0 0 0.0 0 0.0 0 0.0 8 26
43 A 45 HIS H H H X > TS+ 0 0 -74.6 -58.5 174.7 57.7 103.5 17.3 39 -1.6 46 -3.0 0 0.0 47 -0.8 8 43
44 A 46 LEU L H H < > TS+ 0 0 -41.7 -39.0 180.0 57.2 104.5 33.3 40 -2.5 47 -0.7 0 0.0 0 0.0 9 43
45 A 47 ARG R T h < 3 TS+ 0 0 -82.9 4.9 175.5 66.8 89.8 66.0 41 -1.5 0 0.0 0 0.0 0 0.0 8 29
46 A 48 GLY G T T 4 < TS- 0 0 -84.7 -26.7 178.7 -138.8 98.2 41.7 43 -3.0 0 0.0 0 0.0 0 0.0 8 44
47 A 49 GLY G h X < T + 0 0 70.5 60.8 -176.6 154.0 45.3 15.0 43 -0.8 51 -1.0 44 -0.7 0 0.0 10 48
48 A 50 TYR Y H H > T + 0 0 -91.5 -28.2 178.6 56.5 67.1 37.1 0 0.0 52 -2.0 0 0.0 0 0.0 11 59
49 A 51 ALA A H H > TS+ 0 0 -75.0 -21.4 179.9 54.5 105.7 38.9 0 0.0 53 -1.9 0 0.0 0 0.0 13 60
50 A 52 ASP D H H 4 TS+ 0 0 -73.6 -48.7 178.9 46.5 109.0 19.2 0 0.0 0 0.0 0 0.0 0 0.0 11 56
51 A 53 LEU L H H X > TS+ 0 0 -59.0 -41.7 179.8 53.7 110.6 30.8 47 -1.0 55 -1.6 0 0.0 54 -1.0 12 66
52 A 54 ALA A H H X > TS+ 0 0 -59.7 -48.1 -179.2 56.2 104.1 14.0 48 -2.0 56 -2.8 0 0.0 55 -0.7 12 73
53 A 55 SER S H H < 3 TS+ 0 0 -63.7 -7.8 176.4 42.6 111.4 57.2 49 -1.9 14 -2.6 0 0.0 0 0.0 15 62
54 A 56 ARG R H H 4 < TS+ 0 0 -107.5 -26.9 178.0 47.8 114.5 51.9 51 -1.0 0 0.0 0 0.0 0 0.0 17 61
55 A 57 PHE F H H < < TS+ 0 0 -78.7 -34.0 -179.7 34.8 124.7 35.6 51 -1.6 0 0.0 52 -0.7 0 0.0 14 69
56 A 58 TYR Y h < > T + 0 0 -116.8 51.4 -179.8 147.5 69.6 107.7 52 -2.8 59 -3.0 0 0.0 0 0.0 16 66
57 A 59 PRO P T T 3 TS+ 0 0 -56.4 -29.2 180.0 59.0 74.5 35.8 0 0.0 0 0.0 0 0.0 0 0.0 12 58
58 A 60 HIS H T T 3 TS+ 0 0 -79.7 -1.0 -175.4 96.0 92.8 59.2 0 0.0 0 0.0 0 0.0 0 0.0 9 52
59 A 61 ALA A t < T - 0 0 -98.5 162.0 -179.6 -178.8 46.3 121.7 56 -3.0 0 0.0 0 0.0 0 0.0 12 51
60 A 62 THR T t > T - 0 0 -159.0 143.5 177.3 -17.3 45.2 169.8 0 0.0 63 -1.4 0 0.0 0 0.0 10 40
61 A 63 GLY G T h > > TS- 0 0 70.8 -132.3 -179.0 -0.2 128.3 117.3 0 0.0 65 -2.5 0 0.0 64 -0.9 8 34
62 A 64 ALA A H H > 3 TS+ 0 0 -60.8 -33.6 178.2 58.3 133.9 31.8 0 0.0 66 -2.9 0 0.0 0 0.0 6 43
63 A 65 ASP D H H > < TS+ 0 0 -64.0 -37.4 177.9 45.2 109.1 29.1 60 -1.4 67 -0.9 0 0.0 0 0.0 10 52
64 A 66 LEU L H H > X TS+ 0 0 -70.2 -42.8 175.5 55.6 110.0 19.9 61 -0.9 68 -2.1 0 0.0 67 -0.7 15 54
65 A 67 ASP D H H X 3 TS+ 0 0 -51.6 -48.8 178.6 57.3 101.5 20.8 61 -2.5 69 -3.3 0 0.0 0 0.0 11 55
66 A 68 LEU L H H X 3 TS+ 0 0 -53.9 -33.9 -179.7 45.8 109.7 29.5 62 -2.9 70 -1.9 0 0.0 0 0.0 12 61
67 A 69 GLY G H H X < TS+ 0 0 -74.7 -39.8 179.4 50.8 110.9 26.4 63 -0.9 71 -2.5 64 -0.7 0 0.0 13 69
68 A 70 VAL V H H X TS+ 0 0 -58.5 -51.3 176.9 49.3 111.9 13.4 64 -2.1 72 -3.0 0 0.0 0 0.0 14 65
69 A 71 ASP D H H X TS+ 0 0 -56.6 -42.3 178.4 51.5 109.0 28.4 65 -3.3 73 -3.1 0 0.0 0 0.0 12 69
70 A 72 LEU L H H X TS+ 0 0 -61.9 -45.0 -179.3 48.3 111.3 20.1 66 -1.9 74 -2.5 0 0.0 0 0.0 9 70
71 A 73 MET M H H X TS+ 0 0 -61.4 -45.8 175.8 47.1 113.2 20.8 67 -2.5 75 -1.6 0 0.0 0 0.0 12 64
72 A 74 SER S H H X > TS+ 0 0 -56.2 -61.6 -179.5 48.9 112.9 7.7 68 -3.0 76 -2.3 0 0.0 75 -0.6 11 62
73 A 75 TRP W H H X 3 TS+ 0 0 -49.6 -36.7 179.9 61.7 104.5 28.3 69 -3.1 77 -2.8 0 0.0 0 0.0 12 63
74 A 76 PHE F H H X 3 TS+ 0 0 -56.9 -51.5 -177.7 35.7 110.5 19.1 70 -2.5 78 -1.8 0 0.0 0 0.0 9 61
75 A 77 PHE F H H X < TS+ 0 0 -73.0 -36.7 173.8 54.9 115.8 29.6 71 -1.6 79 -1.6 72 -0.6 0 0.0 8 49
76 A 78 LEU L H H X TS+ 0 0 -59.5 -49.4 177.9 45.9 110.9 20.4 72 -2.3 80 -0.8 0 0.0 0 0.0 10 50
77 A 79 PHE F H H < > TS+ 0 0 -61.4 -41.5 -177.5 56.9 108.3 22.0 73 -2.8 80 -0.8 0 0.0 0 0.0 9 53
78 A 80 ASP D H H < > TS+ 0 0 -60.7 -33.2 179.5 63.8 97.4 34.1 74 -1.8 81 -1.5 0 0.0 0 0.0 8 46
79 A 81 ASP D H H < > TS+ 0 0 -57.0 -42.9 179.9 68.7 87.7 32.7 75 -1.6 82 -2.4 0 0.0 0 0.0 8 33
80 A 82 LEU L T h < < TS+ 0 0 -59.6 -2.7 179.8 51.6 99.0 64.3 76 -0.8 0 0.0 77 -0.8 0 0.0 9 39
81 A 83 PHE F T G < TS+ 0 0 -118.9 8.4 177.3 82.9 84.4 76.6 78 -1.5 0 0.0 0 0.0 0 0.0 10 38
82 A 84 ASP D S g < TS+ 0 0 -79.3 -21.8 -179.8 72.1 87.2 39.3 79 -2.4 0 0.0 0 0.0 0 0.0 8 30
83 A 85 GLY G S g > TS- 0 0 -76.7 -163.3 179.4 -77.0 114.2 75.4 0 0.0 86 -1.2 0 0.0 0 0.0 7 23
84 A 86 PRO P G G > TS+ 0 0 -66.4 -30.9 179.0 77.0 122.5 32.3 0 0.0 87 -2.6 0 0.0 0 0.0 7 24
85 A 87 ARG R G G > TS+ 0 0 -51.5 -19.3 -178.5 68.7 82.6 51.2 0 0.0 88 -0.6 0 0.0 0 0.0 10 27
86 A 88 GLY G G G < TS+ 0 0 -80.7 -13.7 -179.4 50.2 95.2 52.9 83 -1.2 0 0.0 0 0.0 0 0.0 12 33
87 A 89 GLU E G G < TS+ 0 0 -110.8 18.1 179.6 76.5 95.0 80.5 84 -2.6 0 0.0 0 0.0 0 0.0 10 29
88 A 90 ASN N h > X T - 0 0 -133.0 99.7 179.8 -153.9 65.2 149.7 85 -0.6 91 -2.4 0 0.0 92 -1.7 11 26
89 A 91 PRO P H H > 3 TS+ 0 0 -38.5 -30.0 -177.2 56.1 95.1 40.7 0 0.0 93 -2.1 0 0.0 0 0.0 12 28
90 A 92 GLU E H H > 3 TS+ 0 0 -83.8 -22.7 179.5 44.2 106.6 43.5 0 0.0 94 -1.0 0 0.0 0 0.0 6 28
91 A 93 ASP D H H > < TS+ 0 0 -89.1 -31.3 176.1 50.1 115.1 40.6 88 -2.4 95 -1.4 0 0.0 0 0.0 9 33
92 A 94 THR T H H X > TS+ 0 0 -63.8 -63.0 179.8 40.6 116.2 8.6 88 -1.7 96 -2.9 0 0.0 95 -1.0 15 42
93 A 95 LYS K H H X 3 TS+ 0 0 -53.1 -41.0 177.0 63.8 108.0 30.2 89 -2.1 97 -2.6 0 0.0 0 0.0 9 37
94 A 96 GLN Q H H X 3 TS+ 0 0 -48.1 -49.6 -179.0 30.7 115.1 21.5 90 -1.0 98 -0.6 0 0.0 0 0.0 8 33
95 A 97 LEU L H H X X TS+ 0 0 -75.4 -53.9 175.2 59.8 114.0 20.2 91 -1.4 99 -1.6 92 -1.0 98 -1.0 8 47
96 A 98 THR T H H X > TS+ 0 0 -34.8 -58.0 -176.9 53.6 103.8 28.2 92 -2.9 100 -3.3 0 0.0 99 -0.7 11 54
97 A 99 ASP D H H X 3 TS+ 0 0 -58.6 -31.9 179.2 53.3 104.3 38.1 93 -2.6 101 -1.3 0 0.0 0 0.0 8 40
98 A 100 GLN Q H H < < TS+ 0 0 -75.4 -30.8 178.1 39.0 117.0 35.7 95 -1.0 0 0.0 94 -0.6 0 0.0 11 39
99 A 101 VAL V H H < X TS+ 0 0 -80.9 -56.8 179.8 49.7 115.5 17.8 95 -1.6 102 -2.9 96 -0.7 0 0.0 12 53
100 A 102 ALA A H H < > TS+ 0 0 -54.0 -21.5 180.0 76.7 95.0 39.0 96 -3.3 103 -1.9 0 0.0 0 0.0 11 47
101 A 103 ALA A G h X > TS+ 0 0 -59.7 -29.1 -177.4 71.5 79.8 33.8 97 -1.3 104 -1.9 0 0.0 105 -0.6 9 40
102 A 104 ALA A G G 4 < TS+ 0 0 -59.9 -24.9 -179.7 67.4 84.0 41.1 99 -2.9 0 0.0 0 0.0 0 0.0 12 41
103 A 105 LEU L G G 4 < TS+ 0 0 -67.9 -20.0 -176.8 45.9 103.7 45.3 100 -1.9 0 0.0 0 0.0 0 0.0 8 43
104 A 106 ASP D T g 4 < TS- 0 0 -102.9 -10.5 -179.5 -52.7 124.7 53.6 101 -1.9 0 0.0 0 0.0 0 0.0 6 30
105 A 107 GLY G S t < TS- 0 0 160.4 -177.2 -179.5 -22.1 83.9 156.0 101 -0.6 0 0.0 0 0.0 0 0.0 6 27
106 A 108 PRO P - 0 0 -60.1 141.9 -179.9 -123.7 58.7 96.1 0 0.0 0 0.0 0 0.0 0 0.0 5 26
107 A 109 LEU L - 0 0 -89.5 138.9 179.6 -110.5 22.7 132.9 0 0.0 0 0.0 0 0.0 0 0.0 8 29
108 A 110 PRO P t > T - 0 0 -66.7 138.8 -178.6 -116.8 31.5 115.8 0 0.0 111 -2.2 0 0.0 0 0.0 5 24
109 A 111 ASP D T T 3 TS+ 0 0 -46.7 -24.3 -177.7 70.2 112.5 39.7 0 0.0 0 0.0 0 0.0 0 0.0 4 21
110 A 112 THR T T T 3 TS+ 0 0 -80.8 12.5 -179.5 113.4 72.6 73.7 0 0.0 0 0.0 0 0.0 0 0.0 4 20
111 A 113 ALA A S t < TS- 0 0 -84.6 146.7 -179.8 -97.2 78.6 129.3 108 -2.2 0 0.0 0 0.0 0 0.0 9 29
112 A 114 PRO P h > > T - 0 0 -55.5 164.9 -179.1 -111.0 33.4 89.6 0 0.0 116 -1.3 0 0.0 115 -0.9 7 38
113 A 115 PRO P H H > 3 TS+ 0 0 -72.1 -29.5 178.3 63.7 115.8 27.1 0 0.0 117 -2.1 0 0.0 0 0.0 9 42
114 A 116 ILE I H H > 3 TS+ 0 0 -63.3 -21.2 178.3 47.7 106.7 42.9 0 0.0 118 -1.0 0 0.0 0 0.0 11 48
115 A 117 ALA A H H > < TS+ 0 0 -90.3 -31.7 177.8 48.5 109.9 37.0 112 -0.9 119 -1.8 0 0.0 0 0.0 11 53
116 A 118 HIS H H H X TS+ 0 0 -74.3 -27.1 -178.8 54.3 110.7 40.5 112 -1.3 120 -1.8 0 0.0 0 0.0 12 44
117 A 119 GLY G H H X TS+ 0 0 -69.6 -46.0 178.0 49.2 107.1 22.8 113 -2.1 121 -2.0 0 0.0 0 0.0 12 53
118 A 120 PHE F H H X TS+ 0 0 -58.7 -45.1 179.5 52.2 109.8 21.6 114 -1.0 122 -2.7 0 0.0 0 0.0 11 60
119 A 121 ALA A H H X TS+ 0 0 -60.9 -41.2 179.5 53.4 105.5 24.9 115 -1.8 123 -3.0 0 0.0 0 0.0 11 49
120 A 122 ASP D H H X TS+ 0 0 -59.3 -39.1 179.3 47.3 112.2 22.7 116 -1.8 124 -1.0 0 0.0 0 0.0 8 48
121 A 123 ILE I H H X > TS+ 0 0 -64.6 -56.0 179.7 44.3 114.2 12.8 117 -2.0 125 -2.3 0 0.0 124 -0.9 11 55
122 A 124 TRP W H H X 3 TS+ 0 0 -59.7 -38.3 179.1 60.1 106.3 27.2 118 -2.7 126 -2.2 0 0.0 0 0.0 9 55
123 A 125 ARG R H H X 3 TS+ 0 0 -57.6 -32.4 -179.3 38.6 114.7 30.7 119 -3.0 127 -1.1 0 0.0 0 0.0 8 41
124 A 126 ARG R H H < < TS+ 0 0 -88.9 -29.0 179.0 60.9 108.6 37.2 120 -1.0 0 0.0 121 -0.9 0 0.0 8 44
125 A 127 THR T H H < TS+ 0 0 -64.3 -40.2 -176.9 34.5 114.6 21.4 121 -2.3 0 0.0 0 0.0 0 0.0 9 53
126 A 128 CYS C H H < > TS+ 0 0 -85.8 -38.0 -179.6 107.2 84.3 30.9 122 -2.2 129 -2.6 0 0.0 0 0.0 10 44
127 A 129 GLU E T h < 3 TS+ 0 0 -46.0 118.5 178.6 13.6 93.9 99.8 123 -1.1 0 0.0 0 0.0 0 0.0 6 32
128 A 130 GLY G T T 3 TS+ 0 0 97.7 -12.1 179.3 99.8 105.2 69.1 0 0.0 0 0.0 0 0.0 0 0.0 4 26
129 A 131 MET M S t < TS- 0 0 -97.1 176.6 -178.0 -85.2 82.8 119.4 126 -2.6 0 0.0 0 0.0 0 0.0 9 32
130 A 132 THR T h > > T - 0 0 -90.9 150.7 -179.7 -116.3 30.7 131.8 0 0.0 134 -2.5 0 0.0 133 -2.0 7 27
131 A 133 PRO P H H > 3 TS+ 0 0 -45.0 -43.2 -177.5 51.3 116.3 36.8 0 0.0 135 -2.7 0 0.0 0 0.0 6 24
132 A 134 ALA A H H > 3 TS+ 0 0 -70.9 -31.4 -178.7 48.8 109.4 36.6 0 0.0 136 -1.3 0 0.0 0 0.0 6 28
133 A 135 TRP W H H > < TS+ 0 0 -70.2 -45.7 179.1 51.9 111.1 17.2 130 -2.0 137 -2.3 0 0.0 0 0.0 10 42
134 A 136 CYS C H H X TS+ 0 0 -53.3 -48.2 179.8 49.4 108.8 22.4 130 -2.5 138 -2.4 0 0.0 0 0.0 10 43
135 A 137 ALA A H H X TS+ 0 0 -65.2 -32.7 179.9 53.4 108.2 34.6 131 -2.7 139 -1.5 0 0.0 0 0.0 8 35
136 A 138 ARG R H H X TS+ 0 0 -70.7 -33.5 179.9 49.5 109.4 31.8 132 -1.3 140 -1.4 0 0.0 0 0.0 8 37
137 A 139 SER S H H X TS+ 0 0 -68.8 -45.9 178.1 52.4 108.6 15.1 133 -2.3 141 -1.9 0 0.0 0 0.0 10 51
138 A 140 ALA A H H X TS+ 0 0 -55.7 -39.7 178.1 56.0 104.4 31.1 134 -2.4 142 -2.6 0 0.0 0 0.0 9 45
139 A 141 ARG R H H X TS+ 0 0 -59.9 -40.4 -176.2 49.1 108.9 19.3 135 -1.5 143 -1.3 0 0.0 0 0.0 8 37
140 A 142 HIS H H H X TS+ 0 0 -68.3 -42.5 176.3 51.5 108.5 35.7 136 -1.4 144 -0.8 0 0.0 0 0.0 10 44
141 A 143 TRP W H H X > TS+ 0 0 -60.5 -50.4 176.7 56.5 105.6 21.9 137 -1.9 145 -2.5 0 0.0 144 -0.9 10 49
142 A 144 ARG R H H X 3 TS+ 0 0 -56.0 -31.4 179.5 47.1 107.6 31.5 138 -2.6 146 -2.5 0 0.0 0 0.0 9 42
143 A 145 ASN N H H X 3 TS+ 0 0 -78.6 -27.4 179.0 57.0 108.1 42.8 139 -1.3 147 -0.7 0 0.0 0 0.0 9 38
144 A 146 TYR Y H H X X TS+ 0 0 -60.2 -54.5 177.6 42.8 111.1 14.5 141 -0.9 148 -1.3 140 -0.8 147 -0.5 12 50
145 A 147 PHE F H H X > TS+ 0 0 -56.7 -52.0 179.4 50.5 113.1 17.9 141 -2.5 149 -1.8 0 0.0 148 -0.9 11 51
146 A 148 ASP D H H X 3 TS+ 0 0 -62.2 -19.8 -179.6 65.3 102.1 38.3 142 -2.5 150 -2.5 0 0.0 0 0.0 10 44
147 A 149 GLY G H H X < TS+ 0 0 -67.0 -41.2 179.4 47.3 101.5 20.2 143 -0.7 151 -0.6 144 -0.5 0 0.0 12 47
148 A 150 TYR Y H H X X TS+ 0 0 -63.8 -43.0 179.6 50.6 111.8 21.3 144 -1.3 152 -2.2 145 -0.9 151 -0.9 11 53
149 A 151 VAL V H H X 3 TS+ 0 0 -62.1 -48.1 178.8 49.3 109.1 15.8 145 -1.8 153 -1.2 0 0.0 0 0.0 12 43
150 A 152 ASP D H H < 3 TS+ 0 0 -66.9 -10.6 179.6 54.0 110.8 51.2 146 -2.5 0 0.0 0 0.0 0 0.0 10 38
151 A 153 GLU E H H < X TS+ 0 0 -88.1 -44.2 178.3 54.1 101.9 28.7 148 -0.9 154 -1.1 147 -0.6 0 0.0 9 45
152 A 154 ALA A H H < > TS+ 0 0 -59.3 -26.1 179.4 68.6 99.2 41.0 148 -2.2 155 -1.0 0 0.0 0 0.0 12 36
153 A 155 GLU E T h < 3 TS+ 0 0 -61.9 -39.0 -176.8 74.5 80.0 26.5 149 -1.2 0 0.0 0 0.0 0 0.0 9 30
154 A 156 SER S T T < T 0 0 -58.8 -1.6 -177.9 999.9 999.9 62.6 151 -1.1 0 0.0 0 0.0 0 0.0 6 32
155!A 157 ARG R t < T 0 0 110.0 999.9 999.9 999.9 999.9 136.3 152 -1.0 0 0.0 0 0.0 0 0.0 5 24
156!A 165 SER S h > T 0 0 999.9 104.0 179.3 999.9 999.9 999.9 0 0.0 160 -1.8 0 0.0 0 0.0 8 24
157 A 166 ALA A H H > T + 0 0 -69.9 -54.0 -179.9 51.3 999.9 15.7 0 0.0 161 -2.8 0 0.0 0 0.0 9 32
158 A 167 ALA A H H > TS+ 0 0 -58.6 -21.6 178.6 46.9 113.8 44.5 0 0.0 162 -0.7 0 0.0 0 0.0 6 27
159 A 168 GLN Q H H > TS+ 0 0 -86.8 -37.4 179.9 50.3 111.7 31.5 0 0.0 163 -1.6 0 0.0 0 0.0 7 28
160 A 169 TYR Y H H X TS+ 0 0 -63.4 -52.0 179.9 46.9 111.1 18.3 156 -1.8 164 -2.6 0 0.0 0 0.0 10 37
161 A 170 LEU L H H X TS+ 0 0 -57.1 -40.0 -179.8 65.0 105.3 27.7 157 -2.8 165 -2.1 0 0.0 0 0.0 9 44
162 A 171 ALA A H H < TS+ 0 0 -49.6 -55.3 -179.5 30.9 111.4 22.9 158 -0.7 0 0.0 0 0.0 0 0.0 7 36
163 A 172 MET M H H X > TS+ 0 0 -75.0 -36.9 -179.9 60.0 115.5 26.4 159 -1.6 166 -1.3 0 0.0 167 -0.9 11 36
164 A 173 ARG R H H X 3 TS+ 0 0 -60.7 -32.5 -179.9 74.2 87.2 40.1 160 -2.6 168 -1.5 0 0.0 0 0.0 10 46
165 A 174 ARG R H H < 3 TS+ 0 0 -57.6 -19.5 -179.4 41.0 102.5 50.7 161 -2.1 0 0.0 0 0.0 0 0.0 11 48
166 A 175 HIS H H H 4 X TS+ 0 0 -95.6 -42.8 -178.3 49.3 112.5 32.2 163 -1.3 169 -0.8 0 0.0 0 0.0 12 46
167 A 176 THR T H H < 3 TS+ 0 0 -72.2 -21.3 -179.3 77.7 93.1 50.3 163 -0.9 0 0.0 0 0.0 0 0.0 10 55
168 A 177 ILE I T h < 3 TS- 0 0 -64.4 -27.3 179.3 -137.0 91.8 42.1 164 -1.5 0 0.0 0 0.0 0 0.0 9 57
169 A 178 GLY G h > < T + 0 0 83.5 5.4 -177.2 131.9 58.9 64.4 166 -0.8 173 -1.5 0 0.0 0 0.0 10 62
170 A 179 VAL V H H > T + 0 0 -57.1 -54.8 -179.0 49.8 67.2 22.0 0 0.0 174 -3.0 0 0.0 0 0.0 11 64
171 A 180 GLN Q H H > TS+ 0 0 -55.7 -51.9 179.7 45.1 111.8 26.5 0 0.0 175 -3.0 0 0.0 0 0.0 9 63
172 A 181 PRO P H H > TS+ 0 0 -64.1 -19.5 -179.2 55.9 114.0 30.5 0 0.0 176 -1.5 0 0.0 0 0.0 10 65
173 A 182 THR T H H X > TS+ 0 0 -69.3 -58.1 176.5 42.5 109.4 6.7 169 -1.5 177 -1.0 0 0.0 176 -0.8 9 73
174 A 183 VAL V H H X > TS+ 0 0 -53.9 -41.5 -178.9 60.8 108.6 26.5 170 -3.0 178 -1.1 0 0.0 177 -1.0 11 74
175 A 184 ASP D H H X > TS+ 0 0 -56.7 -38.2 -177.5 56.3 99.6 24.2 171 -3.0 179 -1.7 0 0.0 178 -0.7 10 73
176 A 185 LEU L H H X < TS+ 0 0 -64.5 -28.3 178.3 66.4 94.6 31.7 172 -1.5 180 -3.4 173 -0.8 0 0.0 10 70
177 A 186 ALA A H H X < TS+ 0 0 -59.9 -38.6 174.8 48.9 102.3 27.0 173 -1.0 181 -2.1 174 -1.0 0 0.0 12 68
178 A 187 GLU E H H X <>TS+ 0 0 -62.7 -57.4 -179.8 46.3 113.0 7.1 174 -1.1 182 -2.2 175 -0.7 183 -1.4 13 59
179 A 188 ARG R H H < 5TS+ 0 0 -51.7 -46.6 179.3 44.6 115.7 28.5 175 -1.7 0 0.0 0 0.0 0 0.0 12 56
180 A 189 ALA A H H < 5TS+ 0 0 -64.5 -42.6 177.9 45.9 117.3 32.2 176 -3.4 0 0.0 0 0.0 0 0.0 13 58
181 A 190 GLY G H H < 5TS- 0 0 -73.2 -19.9 -178.0 -133.1 106.8 44.1 177 -2.1 0 0.0 0 0.0 0 0.0 10 51
182 A 191 ARG R T h < 5T + 0 0 65.0 45.4 177.7 102.2 69.5 25.2 178 -2.2 0 0.0 0 0.0 0 0.0 7 42
183 A 192 PHE F t > T - 0 0 -58.6 127.9 -179.3 -135.8 36.9 116.2 0 0.0 190 -2.3 0 0.0 189 -1.2 9 47
187 A 196 HIS H H H > 3 TS+ 0 0 -52.9 -37.1 179.9 56.4 102.3 28.4 0 0.0 191 -1.9 0 0.0 0 0.0 8 42
188 A 197 ARG R H H 4 3 TS+ 0 0 -68.7 -27.2 179.6 43.9 110.6 37.3 0 0.0 0 0.0 0 0.0 0 0.0 7 29
189 A 198 VAL V H H 4 X TS+ 0 0 -86.7 -32.0 175.1 61.3 104.9 37.8 186 -1.2 192 -1.2 0 0.0 0 0.0 11 43
190 A 199 PHE F H H < 3 TS+ 0 0 -56.6 -43.4 -180.0 51.6 104.2 21.7 186 -2.3 0 0.0 0 0.0 0 0.0 9 51
191 A 200 ASP D T h < 3 TS+ 0 0 -72.3 -4.5 -177.6 121.6 88.9 59.7 187 -1.9 0 0.0 0 0.0 0 0.0 8 33
192 A 201 SER S S h > < TS- 0 0 -66.0 142.8 178.8 -126.6 71.7 109.8 189 -1.2 196 -2.6 0 0.0 0 0.0 8 31
193 A 202 ALA A H H > TS+ 0 0 -54.6 -36.0 179.5 51.4 110.4 30.4 0 0.0 197 -1.1 0 0.0 0 0.0 6 27
194 A 203 VAL V H H > TS+ 0 0 -68.0 -52.6 179.8 41.5 113.1 11.0 0 0.0 198 -1.8 0 0.0 0 0.0 10 38
195 A 204 MET M H H > TS+ 0 0 -63.8 -41.3 179.2 52.7 112.5 27.5 0 0.0 199 -2.8 0 0.0 0 0.0 10 48
196 A 205 SER S H H X TS+ 0 0 -65.9 -22.8 177.6 53.8 108.2 33.2 192 -2.6 200 -2.4 0 0.0 0 0.0 10 43
197 A 206 ALA A H H X TS+ 0 0 -76.1 -35.6 179.3 48.5 108.3 27.5 193 -1.1 201 -1.2 0 0.0 0 0.0 9 37
198 A 207 MET M H H X TS+ 0 0 -69.2 -37.2 179.1 50.4 111.9 24.7 194 -1.8 202 -1.7 0 0.0 0 0.0 12 50
199 A 208 LEU L H H X TS+ 0 0 -65.8 -41.4 178.7 54.0 106.1 22.5 195 -2.8 203 -2.0 0 0.0 0 0.0 10 52
200 A 209 GLN Q H H X TS+ 0 0 -63.8 -27.4 178.9 52.8 107.2 37.2 196 -2.4 204 -2.0 0 0.0 0 0.0 8 52
201 A 210 ILE I H H X TS+ 0 0 -74.9 -36.5 178.9 52.2 106.4 26.1 197 -1.2 205 -2.5 0 0.0 0 0.0 11 54
202 A 211 ALA A H H X TS+ 0 0 -62.7 -43.6 178.5 45.3 113.0 26.9 198 -1.7 206 -1.6 0 0.0 0 0.0 12 61
203 A 212 VAL V H H X TS+ 0 0 -62.5 -59.1 179.6 46.6 114.3 9.9 199 -2.0 207 -1.7 0 0.0 0 0.0 12 53
204 A 213 ASP D H H X TS+ 0 0 -50.1 -48.1 -179.8 49.9 112.7 30.8 200 -2.0 208 -1.5 0 0.0 0 0.0 10 56
205 A 214 VAL V H H X TS+ 0 0 -63.1 -39.6 179.2 55.1 107.9 24.8 201 -2.5 209 -2.4 0 0.0 0 0.0 11 61
206 A 215 ASN N H H X TS+ 0 0 -63.0 -41.6 -178.9 43.7 109.6 27.5 202 -1.6 210 -2.3 0 0.0 0 0.0 11 61
207 A 216 LEU L H H X TS+ 0 0 -79.3 -20.1 177.0 52.2 113.2 42.4 203 -1.7 211 -2.3 0 0.0 0 0.0 11 53
208 A 217 LEU L H H X TS+ 0 0 -78.0 -39.1 179.2 43.7 113.3 26.7 204 -1.5 212 -1.3 0 0.0 0 0.0 11 61
209 A 218 LEU L H H X TS+ 0 0 -64.0 -52.2 178.1 48.3 116.8 19.4 205 -2.4 213 -2.6 0 0.0 0 0.0 10 58
210 A 219 ASN N H H X TS+ 0 0 -52.2 -56.4 178.8 50.0 110.2 19.4 206 -2.3 214 -2.0 0 0.0 0 0.0 8 56
211 A 220 ASP D H H < TS+ 0 0 -59.0 -28.3 178.9 48.0 112.9 40.7 207 -2.3 0 0.0 0 0.0 0 0.0 11 51
212 A 221 ILE I H H < > TS+ 0 0 -77.8 -48.5 -179.9 51.6 109.0 16.8 208 -1.3 215 -1.9 0 0.0 0 0.0 10 49
213 A 222 ALA A H H < 3 TS+ 0 0 -53.9 -44.5 -178.5 41.6 114.8 29.7 209 -2.6 0 0.0 0 0.0 0 0.0 10 40
214 A 223 SER S T h X > TS+ 0 0 -94.4 23.3 -178.9 118.2 79.9 81.1 210 -2.0 218 -1.6 0 0.0 217 -0.6 9 38
215 A 224 LEU L H H > < TS+ 0 0 -54.5 -50.5 -178.4 45.8 73.3 27.4 212 -1.9 219 -1.0 0 0.0 0 0.0 10 38
216 A 225 GLU E H H > 3 TS+ 0 0 -70.6 -21.1 179.7 54.7 110.8 46.0 0 0.0 220 -1.1 0 0.0 0 0.0 6 28
217 A 226 LYS K H H > < TS+ 0 0 -80.0 -51.8 179.9 39.3 110.5 16.9 214 -0.6 221 -0.5 0 0.0 0 0.0 7 22
218 A 227 GLU E H H < >TS+ 0 0 -70.8 -18.5 179.3 60.6 113.0 46.9 214 -1.6 223 -1.6 0 0.0 0 0.0 10 23
219 A 228 GLU E H H < >5TS+ 0 0 -71.2 -51.7 180.0 55.9 97.0 20.9 215 -1.0 222 -2.2 0 0.0 0 0.0 9 26
220 A 229 ALA A H H < 35TS+ 0 0 -57.3 -19.5 179.0 49.6 109.1 48.2 216 -1.1 0 0.0 0 0.0 0 0.0 7 15
221 A 230 ARG R T h < 35TS- 0 0 -103.6 7.5 178.4 -110.4 116.9 72.7 217 -0.5 0 0.0 0 0.0 0 0.0 6 15
222 A 231 GLY G T T <5T + 0 0 81.7 1.9 -179.1 162.7 56.0 65.5 219 -2.2 0 0.0 0 0.0 0 0.0 6 18
223 A 232 GLU E t TS- 0 0 -129.2 137.6 -178.8 -120.1 78.3 174.6 224 -0.6 230 -2.8 0 0.0 0 0.0 10 47
227 A 236 MET M H H > TS+ 0 0 -45.0 -42.1 -179.8 50.8 113.4 34.5 0 0.0 231 -2.4 0 0.0 0 0.0 10 55
228 A 237 VAL V H H > TS+ 0 0 -62.4 -53.4 -179.7 43.3 113.4 12.5 0 0.0 232 -1.3 0 0.0 0 0.0 12 49
229 A 238 MET M H H > TS+ 0 0 -58.1 -43.3 -179.1 48.4 116.0 30.5 0 0.0 233 -1.1 0 0.0 0 0.0 10 43
230 A 239 ILE I H H X TS+ 0 0 -68.7 -35.9 -180.0 57.0 106.7 28.9 226 -2.8 234 -2.5 0 0.0 0 0.0 12 39
231 A 240 LEU L H H X TS+ 0 0 -67.7 -25.8 178.5 48.4 106.7 39.8 227 -2.4 235 -1.1 0 0.0 0 0.0 13 37
232 A 241 ARG R H H X TS+ 0 0 -81.3 -28.4 -179.9 49.4 114.3 39.3 228 -1.3 236 -1.1 0 0.0 0 0.0 12 31
233 A 242 ARG R H H < TS+ 0 0 -72.2 -67.5 -178.8 39.3 114.0 7.4 229 -1.1 0 0.0 0 0.0 0 0.0 9 27
234 A 243 GLU E H H < TS+ 0 0 -51.2 -51.7 -177.9 25.2 133.5 23.1 230 -2.5 0 0.0 0 0.0 0 0.0 8 25
235 A 244 HIS H H H < TS- 0 0 -89.6 -23.7 -177.2 -123.9 98.3 45.9 231 -1.1 0 0.0 0 0.0 0 0.0 6 22
236 A 245 GLY G h < T + 0 0 73.7 57.7 -179.2 158.1 55.9 11.6 232 -1.1 0 0.0 0 0.0 0 0.0 7 20
237 A 246 TRP W - 0 0 -115.6 160.4 177.6 -103.5 47.2 144.2 0 0.0 0 0.0 0 0.0 0 0.0 10 21
238 A 247 SER S h > > T - 0 0 -78.6 145.4 -179.1 -107.9 41.7 123.7 0 0.0 241 -1.8 0 0.0 242 -1.7 7 19
239 A 248 LYS K H H > 3 TS+ 0 0 -49.8 -19.0 178.9 53.4 119.9 48.4 0 0.0 243 -0.7 0 0.0 0 0.0 9 28
240 A 249 SER S H H > 3 TS+ 0 0 -88.2 -29.2 177.9 51.5 104.9 39.4 0 0.0 244 -1.8 0 0.0 0 0.0 7 27
241 A 250 ARG R H H > < TS+ 0 0 -74.0 -29.6 177.7 55.8 107.6 36.1 238 -1.8 245 -2.0 0 0.0 0 0.0 8 24
242 A 251 SER S H H X TS+ 0 0 -69.5 -34.5 179.7 44.5 110.3 31.3 238 -1.7 246 -0.7 0 0.0 0 0.0 12 37
243 A 252 VAL V H H X TS+ 0 0 -79.1 -39.9 178.0 48.4 112.9 29.4 239 -0.7 247 -1.6 0 0.0 0 0.0 10 43
244 A 253 SER S H H X > TS+ 0 0 -63.3 -49.8 179.9 55.2 108.5 13.0 240 -1.8 248 -2.1 0 0.0 247 -0.6 8 32
245 A 254 HIS H H H X 3 TS+ 0 0 -52.6 -31.3 178.1 51.6 106.9 40.5 241 -2.0 249 -2.4 0 0.0 0 0.0 8 37
246 A 255 MET M H H X 3 TS+ 0 0 -74.0 -37.6 178.4 52.8 105.9 29.6 242 -0.7 250 -2.7 0 0.0 0 0.0 9 46
247 A 256 GLN Q H H X < TS+ 0 0 -63.1 -36.6 178.6 48.8 112.0 29.2 243 -1.6 251 -2.6 244 -0.6 0 0.0 10 39
248 A 257 ASN N H H X TS+ 0 0 -66.6 -51.8 179.5 52.0 107.7 18.9 244 -2.1 252 -3.0 0 0.0 0 0.0 8 30
249 A 258 GLU E H H X TS+ 0 0 -53.7 -41.0 178.9 47.0 112.9 25.2 245 -2.4 253 -1.8 0 0.0 0 0.0 8 40
250 A 259 VAL V H H X TS+ 0 0 -64.0 -52.7 -178.1 50.9 110.6 13.7 246 -2.7 254 -2.8 0 0.0 0 0.0 12 45
251 A 260 ARG R H H X TS+ 0 0 -51.2 -46.1 -178.8 47.0 112.2 26.4 247 -2.6 255 -2.0 0 0.0 0 0.0 11 35
252 A 261 ALA A H H X TS+ 0 0 -69.2 -31.9 -179.9 51.4 111.4 31.6 248 -3.0 256 -2.2 0 0.0 0 0.0 8 30
253 A 262 ARG R H H X TS+ 0 0 -72.1 -37.7 178.5 49.7 109.6 24.2 249 -1.8 257 -2.4 0 0.0 0 0.0 10 40
254 A 263 LEU L H H X TS+ 0 0 -65.9 -38.8 177.9 53.6 108.3 28.3 250 -2.8 258 -1.7 0 0.0 0 0.0 11 44
255 A 264 GLU E H H X > TS+ 0 0 -56.4 -59.5 -178.3 43.5 112.9 6.8 251 -2.0 259 -1.3 0 0.0 258 -0.6 8 31
256 A 265 GLN Q H H X 3 TS+ 0 0 -57.1 -37.2 178.7 64.1 103.7 33.9 252 -2.2 260 -2.7 0 0.0 0 0.0 8 35
257 A 266 TYR Y H H X 3 TS+ 0 0 -50.8 -49.3 -179.8 46.7 105.8 17.1 253 -2.4 261 -2.3 0 0.0 0 0.0 10 41
258 A 267 LEU L H H X < TS+ 0 0 -60.8 -37.3 178.1 55.2 108.5 35.4 254 -1.7 262 -1.4 255 -0.6 0 0.0 8 36
259 A 268 LEU L H H X > TS+ 0 0 -60.6 -54.2 179.1 45.1 110.7 14.0 255 -1.3 263 -0.7 0 0.0 262 -0.7 8 28
260 A 269 LEU L H H X > TS+ 0 0 -57.6 -41.5 179.8 61.2 105.5 30.8 256 -2.7 263 -1.0 0 0.0 264 -0.6 11 35
261 A 270 GLU E H H < > TS+ 0 0 -55.9 -35.3 178.8 53.7 101.8 30.5 257 -2.3 264 -0.8 0 0.0 0 0.0 8 42
262 A 271 SER S H H < < TS+ 0 0 -72.4 -25.4 177.6 59.6 101.1 43.1 258 -1.4 0 0.0 259 -0.7 0 0.0 7 23
263 A 272 CYS C H H X < TS+ 0 0 -79.4 -1.8 -177.0 89.4 84.3 52.8 260 -1.0 267 -2.7 259 -0.7 0 0.0 9 28
264 A 273 LEU L H H X < TS+ 0 0 -67.2 -36.7 -179.8 53.3 78.5 31.3 261 -0.8 268 -1.8 260 -0.6 0 0.0 9 42
265 A 274 PRO P H H > TS+ 0 0 -64.0 -41.5 177.5 46.5 112.0 25.2 0 0.0 269 -1.3 0 0.0 0 0.0 7 32
266 A 275 LYS K H H > > TS+ 0 0 -65.9 -43.4 177.6 55.5 109.6 18.5 0 0.0 270 -2.4 0 0.0 269 -0.6 7 24
267 A 276 VAL V H H X 3 TS+ 0 0 -59.3 -32.1 179.4 53.2 104.3 29.9 263 -2.7 271 -1.6 0 0.0 0 0.0 10 37
268 A 277 GLY G H H < 3>TS+ 0 0 -70.3 -34.6 177.6 51.3 108.1 30.9 264 -1.8 273 -2.3 0 0.0 0 0.0 11 36
269 A 278 GLU E H H < X5TS+ 0 0 -62.3 -54.3 179.9 55.1 105.2 15.2 265 -1.3 272 -2.9 266 -0.6 0 0.0 8 24
270 A 279 ILE I H H < 35TS+ 0 0 -47.9 -41.1 179.1 42.3 113.4 28.9 266 -2.4 0 0.0 0 0.0 0 0.0 7 24
271 A 280 TYR Y T h < 35TS- 0 0 -90.9 8.8 178.5 -129.2 108.2 75.2 267 -1.6 0 0.0 0 0.0 0 0.0 8 29
272 A 281 GLN Q T T <5T - 0 0 42.3 58.7 -178.7 -168.5 35.5 29.9 269 -2.9 0 0.0 0 0.0 0 0.0 6 24
273 A 282 LEU L t T - 0 0 -83.9 -175.4 179.7 -84.7 36.0 95.9 0 0.0 278 -2.5 0 0.0 0 0.0 6 23
275 A 284 THR T H H > TS+ 0 0 -55.0 -54.6 -180.0 44.3 127.2 18.3 0 0.0 279 -1.4 0 0.0 0 0.0 6 19
276 A 285 ALA A H H > TS+ 0 0 -58.8 -46.4 179.5 47.9 116.1 21.1 0 0.0 280 -2.5 0 0.0 0 0.0 6 23
277 A 286 GLU E H H > TS+ 0 0 -59.8 -49.5 -179.0 55.9 106.3 21.1 0 0.0 281 -2.9 0 0.0 0 0.0 10 31
278 A 287 ARG R H H < TS+ 0 0 -54.6 -30.6 179.8 45.3 112.7 34.3 274 -2.5 0 0.0 0 0.0 0 0.0 10 33
279 A 288 GLU E H H X > TS+ 0 0 -80.0 -47.5 176.8 53.7 107.4 27.1 275 -1.4 283 -2.7 0 0.0 282 -0.6 8 32
280 A 289 ALA A H H X 3 TS+ 0 0 -55.3 -41.8 176.9 51.4 110.3 26.3 276 -2.5 284 -2.6 0 0.0 0 0.0 12 41
281 A 290 LEU L H H X 3 TS+ 0 0 -66.2 -27.2 -178.9 52.5 106.9 40.0 277 -2.9 285 -1.3 0 0.0 0 0.0 11 51
282 A 291 GLU E H H > < TS+ 0 0 -72.4 -48.2 175.7 47.8 110.4 15.2 279 -0.6 286 -2.4 0 0.0 0 0.0 8 42
283 A 292 ARG R H H X >TS+ 0 0 -53.8 -46.4 179.9 54.0 109.2 22.5 279 -2.7 287 -3.6 0 0.0 288 -0.6 10 43
284 A 293 TYR Y H H X >TS+ 0 0 -60.1 -34.6 -176.6 47.7 110.0 29.4 280 -2.6 289 -2.5 0 0.0 288 -1.0 12 55
285 A 294 ARG R H H < >TS+ 0 0 -75.0 -38.5 -177.6 27.6 125.0 25.9 281 -1.3 290 -0.9 0 0.0 0 0.0 9 59
286 A 295 THR T H H < 5TS+ 0 0 -94.3 -31.7 -179.0 37.2 129.1 37.8 282 -2.4 0 0.0 0 0.0 0 0.0 9 49
287 A 296 ASP D H H < 5TS+ 0 0 -98.8 -12.5 179.9 20.1 129.2 54.1 283 -3.6 0 0.0 0 0.0 0 0.0 13 53
288 A 297 ALA A T h X > 3 TS+ 0 0 -60.6 -36.6 179.2 54.4 106.9 27.8 0 0.0 295 -2.6 0 0.0 0 0.0 14 58
292 A 301 VAL V H H < 3 TS+ 0 0 -69.8 -24.4 179.7 44.3 113.4 40.5 288 -1.3 0 0.0 0 0.0 0 0.0 14 67
293 A 302 ILE I H H X < TS+ 0 0 -80.9 -57.9 -179.3 29.7 124.9 21.6 289 -0.7 297 -1.0 290 -0.5 0 0.0 11 65
294 A 303 ARG R H H X TS+ 0 0 -70.5 -47.0 179.4 64.2 111.3 24.4 290 -3.1 298 -2.5 0 0.0 0 0.0 14 60
295 A 304 GLY G H H X TS+ 0 0 -44.8 -44.5 -179.6 50.0 103.1 28.0 291 -2.6 299 -1.8 0 0.0 0 0.0 15 58
296 A 305 SER S H H > TS+ 0 0 -63.8 -46.3 177.6 47.3 111.5 23.7 0 0.0 300 -2.6 0 0.0 0 0.0 13 66
297 A 306 TYR Y H H < TS+ 0 0 -59.7 -44.7 -179.3 49.6 111.7 28.7 293 -1.0 0 0.0 0 0.0 0 0.0 9 56
298 A 307 ASP D H H < > TS+ 0 0 -62.4 -38.7 179.6 50.3 112.7 30.9 294 -2.5 301 -0.6 0 0.0 0 0.0 10 44
299 A 308 TRP W H H X 3 TS+ 0 0 -66.3 -52.5 177.4 57.3 101.3 24.4 295 -1.8 303 -1.1 0 0.0 0 0.0 12 50
300 A 309 HIS H T h < 3 TS+ 0 0 -61.6 2.8 177.8 77.3 94.5 62.1 296 -2.6 0 0.0 0 0.0 0 0.0 11 43
301 A 310 ARG R T T 4 < TS- 0 0 -107.9 51.1 178.8 -14.6 122.6 114.7 298 -0.6 0 0.0 0 0.0 0 0.0 8 33
302 A 311 SER S T T 4 TS+ 0 0 157.0 -63.8 179.8 58.6 121.8 110.8 0 0.0 0 0.0 0 0.0 0 0.0 7 30
303 A 312 SER S t < T 0 0 -91.3 164.9 179.1 999.9 999.9 116.1 299 -1.1 0 0.0 0 0.0 0 0.0 9 33
304 A 313 GLY G 0 0 35.0 999.9 999.9 999.9 999.9 29.4 0 0.0 0 0.0 0 0.0 0 0.0 8 39
1ps1A.pdb
1PS1 ANTIBIOTIC BIOSYNTHESIS MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S TTHHHHHHSTTHHHHHTTS SHHHHHHHHTT HHHHHHHH TT THHHHHHHHHHHHHHHHHHTTSSGGGG HHHHHHHHHHHH Kabs/Sand
chirality +-+-+-+--+---++++++++++++++++-++++-+++++++++-++++++++++++---+++++++++++++++++++++-++++-++++++++++++ chirality
bends S SS SSSSSS SSSSSSSSS SSSSSSSSSSS SSSSSSS SS SSSSSSSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< >>3<< >>3<<>33<>>333< >>><<<>>><33X>3 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >>>><<<< >>>4<<< >>>>XX>4XX<4<< >>>>XXXXXXXXXXXX<<<< >>>>XXXXXX<<< 4-turns
summary S tThHHHHHHhThHHHHHhTt hHHHHHHHHhThHHHHHHHHhTTtthHHHHHHHHHHHHHHHHHHhGggGGGGhHHHHHHHHHHHH summary
sequence QDVDFHIPLPGRQSPDHARAEAEQLAWPRSLGLIRSDAAAERHLRGGYADLASRFYPHATGADLDLGVDLMSWFFLFDDLFDGPRGENPEDTKQLTDQVA sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand GGGTS TTS HHHHHHHHHHHHHHTTS HHHHHHHHHHHHHHHHHHHHHHTT HHHHHHHHHHHT HHHHHHHHHHHHT HHHHTSHHHHHHHH Kabs/Sand
chirality +++-----++--++++++++++++++++--+++++++++++++++++++++++ +++++++++++-++++++++++++-+----+++++-++++++++ chirality
bends SSSSS SSS SSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSS SSSSSSSSSSS SSSSSSSSSSSSSS bends
turns TTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns ><<< >33<>33< >33< >33<>33< >33X>33<< >33X33< >>><<< >33X33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns X444< >>>>XXXXXXXX<<<< >>>>XXXXXXXXXXXXXXXX<<<< >>>>XX>>>XXXXXX<<<< >>44<<>>>>XXXXX 4-turns
summary hGGgt tTTthHHHHHHHHHHHHHHhTthHHHHHHHHHHHHHHHHHHHHHHhTthHHHHHHHHHHHhhHHHHHHHHHHHHht hHHHHhhHHHHHHHH summary
sequence AALDGPLPDTAPPIAHGFADIWRRTCEGMTPAWCARSARHWRNYFDGYVDEAESRSAAQYLAMRRHTIGVQPTVDLAERAGRFEVPHRVFDSAVMSAMLQ sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHHHHHHHHTHHHHHHTT SHHHHHHHHH HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHTT HHHHHHHHHHHHHTHHHHHHHHHHHT Kabs/Sand
chirality ++++++++++++++++++++-+-++-++++++++-+--++++++++++++++++++++++++++++++++----++++++++++++++++++++++++++ chirality
bends SSSSSSSSSSSSSSSSSSSSS SSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< >5555< >>>55<<< 5-turns
3-turns >3><3< >33< >33< >33< >33<>>><<< >33X33< >33< >33< >33 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns XXXXXXXXXX<<>><<<< >>>>XXX<<<< >>>>XXXXXXXXXXXXXXXXXXX<>X<<<< >>>>XX<<>><