Secondary structure calculation program - copyright by David Keith Smith, 1989
1b9hA.pdb
1B9H RIFAMYCIN BIOSYNTHESIS (RIFD GENE) MOL_ID: 1; MOL_ID: 1;
Sequence length - 384
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 5 LYS K 0 0 999.9 -38.1 -178.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 19
2 A 6 ALA A - 0 0 -54.0 125.7 178.3 -115.7 999.9 101.0 0 0.0 0 0.0 0 0.0 0 0.0 6 28
3 A 7 PRO P - 0 0 -63.3 131.4 177.9 -140.8 28.6 113.4 0 0.0 0 0.0 0 0.0 0 0.0 9 34
4 A 8 GLU E - 0 0 -98.7 144.7 -177.9 -158.0 14.8 148.5 0 0.0 0 0.0 0 0.0 0 0.0 7 33
5 A 9 PHE F - 0 0 -118.8 160.6 178.3 -86.7 29.6 146.8 0 0.0 0 0.0 0 0.0 0 0.0 9 38
6 A 10 PRO P - 0 0 -61.8 145.5 175.7 -103.2 52.9 99.9 0 0.0 0 0.0 0 0.0 0 0.0 8 33
7 A 11 ALA A - 0 0 -59.8 159.7 173.8 -117.7 36.5 105.1 0 0.0 0 0.0 0 0.0 0 0.0 6 28
8 A 12 TRP W S S S+ 0 0 -156.4 134.1 -4.6 32.8 89.2 154.2 0 0.0 0 0.0 0 0.0 0 0.0 6 39
9 A 13 PRO P S S S- 0 0 -66.6 175.4 175.4 -160.9 83.9 54.0 0 0.0 0 0.0 0 0.0 0 0.0 8 42
10 A 14 GLN Q + 0 0 -118.3 151.5 174.9 158.7 17.2 151.3 0 0.0 0 0.0 0 0.0 0 0.0 5 40
11 A 15 TYR Y + 0 0 -157.7 172.6 171.7 172.6 9.9 166.5 0 0.0 0 0.0 0 0.0 0 0.0 7 34
12 A 16 ASP D h > > T - 0 0 -157.0 -144.6 -175.6 -41.7 65.1 127.4 0 0.0 16 -1.5 0 0.0 15 -0.8 6 26
13 A 17 ASP D H H > 3 TS+ 0 0 -69.0 -24.4 179.4 69.2 125.5 46.8 0 0.0 17 -2.9 0 0.0 0 0.0 6 21
14 A 18 ALA A H H > 3 TS+ 0 0 -58.9 -46.6 179.3 41.6 104.4 20.7 0 0.0 18 -1.3 0 0.0 0 0.0 9 31
15 A 19 GLU E H H > < TS+ 0 0 -61.6 -50.6 179.4 51.8 115.4 29.1 12 -0.8 19 -2.2 0 0.0 0 0.0 12 34
16 A 20 ARG R H H X TS+ 0 0 -53.1 -56.7 179.0 41.7 113.2 12.0 12 -1.5 20 -1.8 0 0.0 0 0.0 8 26
17 A 21 ASN N H H X TS+ 0 0 -58.7 -37.1 -174.1 57.8 112.7 41.7 13 -2.9 21 -2.4 0 0.0 0 0.0 8 25
18 A 22 GLY G H H X TS+ 0 0 -61.5 -46.4 -176.8 46.9 105.5 23.4 14 -1.3 22 -2.5 0 0.0 0 0.0 12 37
19 A 23 LEU L H H X TS+ 0 0 -65.9 -42.5 173.7 48.7 114.2 27.7 15 -2.2 23 -2.7 0 0.0 0 0.0 11 37
20 A 24 VAL V H H X TS+ 0 0 -61.2 -46.7 178.9 50.8 110.4 24.0 16 -1.8 24 -3.2 0 0.0 0 0.0 8 29
21 A 25 ARG R H H X TS+ 0 0 -59.2 -45.2 -179.3 46.4 113.0 25.3 17 -2.4 25 -0.9 0 0.0 0 0.0 9 35
22 A 26 ALA A H H < > TS+ 0 0 -62.8 -51.3 177.8 47.8 114.1 21.5 18 -2.5 25 -0.6 0 0.0 0 0.0 15 38
23 A 27 LEU L H H < > TS+ 0 0 -51.4 -47.7 -171.3 54.1 109.1 18.2 19 -2.7 26 -1.9 0 0.0 0 0.0 10 27
24 A 28 GLU E H H < 3 TS+ 0 0 -75.7 -8.1 167.8 76.3 86.8 54.9 20 -3.2 0 0.0 0 0.0 0 0.0 7 22
25 A 29 GLN Q T h < < TS- 0 0 -63.4 -26.1 -179.4 -140.7 95.3 42.5 21 -0.9 0 0.0 22 -0.6 0 0.0 8 27
26 A 30 GLY G S t < TS+ 0 0 76.6 -0.1 -175.9 85.5 77.8 54.1 23 -1.9 0 0.0 0 0.0 0 0.0 7 21
27 A 31 GLN Q - 0 0 -137.6 122.4 -163.9 -175.4 55.3 172.7 0 0.0 0 0.0 0 0.0 0 0.0 9 25
28 A 32 TRP W + 0 0 -114.1 7.8 177.9 74.3 56.6 72.4 0 0.0 235 -1.9 0 0.0 0 0.0 12 29
29 A 33 TRP W B B > A > TS- 234 0 -116.2 162.0 -176.7 -104.8 90.9 142.7 0 0.0 32 -1.3 0 0.0 33 -1.2 9 36
30 A 34 ARG R T T 4 3 TS+ 0 0 -60.2 -27.0 -178.8 63.8 113.9 44.2 233 -0.5 0 0.0 0 0.0 0 0.0 13 45
31 A 35 MET M T T 4 3 TS+ 0 0 -74.6 -18.2 178.7 29.1 115.2 39.8 0 0.0 0 0.0 0 0.0 0 0.0 6 38
32 A 36 GLY G T T 4 < TS+ 0 0 -113.2 -14.0 -176.7 50.6 119.1 58.5 29 -1.3 0 0.0 0 0.0 0 0.0 7 25
33 A 37 GLY G t < T - 0 0 -110.7 -171.8 175.9 -136.3 66.7 117.3 29 -1.2 0 0.0 0 0.0 0 0.0 14 32
34 A 38 ASP D S h > TS+ 0 0 -125.7 3.1 -179.1 90.2 77.5 72.3 0 0.0 38 -2.3 0 0.0 0 0.0 9 39
35 A 39 GLU E H H > TS+ 0 0 -68.1 -44.4 179.9 43.3 92.4 23.0 0 0.0 39 -2.7 0 0.0 0 0.0 12 49
36 A 40 VAL V H H > TS+ 0 0 -65.0 -43.7 -177.1 51.0 115.3 22.8 0 0.0 40 -2.6 0 0.0 0 0.0 14 57
37 A 41 ASN N H H > TS+ 0 0 -58.7 -48.1 175.7 42.5 114.7 26.1 0 0.0 41 -1.5 0 0.0 0 0.0 9 44
38 A 42 SER S H H X TS+ 0 0 -62.7 -45.1 177.5 53.7 111.8 26.9 34 -2.3 42 -2.5 0 0.0 0 0.0 8 42
39 A 43 PHE F H H X TS+ 0 0 -61.3 -37.4 -177.7 55.6 106.2 22.5 35 -2.7 43 -3.2 0 0.0 0 0.0 13 58
40 A 44 GLU E H H X TS+ 0 0 -63.8 -47.0 177.5 42.7 110.2 23.3 36 -2.6 44 -2.5 0 0.0 0 0.0 12 60
41 A 45 ARG R H H X TS+ 0 0 -63.6 -45.2 176.3 47.1 117.0 25.9 37 -1.5 45 -2.8 0 0.0 0 0.0 10 37
42 A 46 GLU E H H X TS+ 0 0 -59.3 -44.8 -174.4 46.9 114.8 27.8 38 -2.5 46 -2.3 0 0.0 0 0.0 9 41
43 A 47 PHE F H H X TS+ 0 0 -66.7 -43.7 -179.2 46.0 114.6 26.6 39 -3.2 47 -1.2 0 0.0 0 0.0 10 62
44 A 48 ALA A H H < >>TS+ 0 0 -64.3 -48.9 171.3 49.2 112.5 20.2 40 -2.5 49 -3.0 0 0.0 47 -0.6 14 52
45 A 49 ALA A H H < >5TS+ 0 0 -52.6 -49.2 -178.5 57.2 107.5 20.1 41 -2.8 48 -2.6 0 0.0 0 0.0 9 39
46 A 50 HIS H H H < 35TS+ 0 0 -58.0 -25.4 178.1 38.0 113.9 33.0 42 -2.3 0 0.0 0 0.0 0 0.0 8 51
47 A 51 HIS H T h < <5TS- 0 0 -106.3 14.7 -172.9 -117.6 112.7 88.4 43 -1.2 170 -1.3 44 -0.6 0 0.0 11 57
48 A 52 GLY G T T <5T + 0 0 52.1 30.3 -180.0 148.9 64.7 40.8 45 -2.6 0 0.0 0 0.0 0 0.0 11 43
49 A 53 ALA A t T - 0 0 -166.2 166.2 -178.5 -95.5 64.9 164.2 0 0.0 61 -1.9 0 0.0 0 0.0 13 54
58 A 62 GLY G H H > TS+ 0 0 -66.7 -23.0 175.6 59.6 119.1 34.8 191 -0.7 62 -2.5 0 0.0 0 0.0 16 61
59 A 63 THR T H H > TS+ 0 0 -69.8 -43.1 178.1 42.0 109.4 14.2 0 0.0 63 -2.3 0 0.0 0 0.0 11 55
60 A 64 HIS H H H > TS+ 0 0 -74.9 -29.8 172.8 60.9 108.1 32.3 0 0.0 64 -2.8 0 0.0 0 0.0 12 57
61 A 65 ALA A H H X TS+ 0 0 -58.2 -41.4 175.2 44.2 109.0 13.3 57 -1.9 65 -2.7 0 0.0 0 0.0 16 66
62 A 66 LEU L H H X TS+ 0 0 -66.7 -40.0 -179.2 50.3 113.1 28.2 58 -2.5 66 -3.2 0 0.0 0 0.0 14 75
63 A 67 GLU E H H X TS+ 0 0 -62.3 -45.7 179.8 44.3 114.1 25.1 59 -2.3 67 -2.0 0 0.0 0 0.0 12 72
64 A 68 LEU L H H X TS+ 0 0 -66.3 -47.7 175.6 48.7 114.4 26.4 60 -2.8 68 -2.4 0 0.0 0 0.0 11 69
65 A 69 ALA A H H X TS+ 0 0 -57.3 -54.4 179.6 48.2 112.2 9.8 61 -2.7 69 -1.1 0 0.0 0 0.0 14 74
66 A 70 LEU L H H < >>TS+ 0 0 -54.4 -38.1 -179.3 52.5 111.9 26.6 62 -3.2 71 -3.3 0 0.0 69 -0.7 13 67
67 A 71 GLN Q H H < >5TS+ 0 0 -67.5 -43.1 178.6 45.0 109.4 17.6 63 -2.0 70 -1.4 0 0.0 0 0.0 10 61
68 A 72 VAL V H H < 35TS+ 0 0 -74.6 -11.7 179.1 58.1 110.3 49.5 64 -2.4 0 0.0 0 0.0 0 0.0 10 53
69 A 73 MET M T h < <5TS- 0 0 -99.2 15.3 174.7 -98.5 127.5 83.8 65 -1.1 0 0.0 66 -0.7 0 0.0 9 59
70 A 74 GLY G T T <5T + 0 0 87.4 9.7 -177.0 158.5 65.6 56.6 67 -1.4 0 0.0 0 0.0 0 0.0 7 45
71 A 75 VAL V t T - 0 0 176.9 -173.8 178.0 -15.2 68.0 171.1 0 0.0 75 -2.4 0 0.0 0 0.0 10 38
73 A 77 PRO P T T 3 TS+ 0 0 -49.6 127.1 -179.9 24.5 124.9 105.1 0 0.0 0 0.0 0 0.0 0 0.0 8 31
74 A 78 GLY G T T 3 TS+ 0 0 97.2 -0.5 -177.6 106.3 101.4 68.1 95 -0.8 0 0.0 0 0.0 0 0.0 8 31
75 A 79 THR T e < T - 0 0 -113.1 169.0 179.3 -141.6 55.3 127.6 72 -2.4 97 -2.7 0 0.0 0 0.0 12 43
76 A 80 GLU E E E Bbc - 97 123 -124.3 137.3 175.4 -159.1 7.8 164.9 122 -1.4 124 -3.0 0 0.0 125 -1.0 13 54
77 A 81 VAL V E E Bbc - 98 125 -119.5 127.1 179.6 -144.3 12.0 170.4 97 -2.6 99 -3.0 0 0.0 0 0.0 16 71
78 A 82 ILE I E E Bbc + 99 126 -87.5 124.5 -177.3 165.1 30.3 139.8 125 -2.3 127 -2.5 0 0.0 0 0.0 15 74
79 A 83 VAL V E E Bb - 100 0 -137.5 155.8 174.4 -91.5 44.6 169.6 99 -1.5 101 -2.3 0 0.0 0 0.0 15 79
80 A 84 PRO P E E Bb - 101 0 -65.6 140.5 -179.9 -137.9 28.3 116.6 0 0.0 0 0.0 0 0.0 0 0.0 15 76
81 A 85 ALA A S e S+ 0 0 -74.5 -20.5 172.1 64.3 95.8 49.3 101 -2.7 322 -2.3 0 0.0 83 -0.7 13 71
82 A 86 PHE F S S S+ 0 0 -105.5 99.4 -179.1 90.1 82.9 152.2 0 0.0 0 0.0 0 0.0 0 0.0 14 65
83 A 87 THR T S S S- 0 0 -165.1 -179.8 174.3 -63.1 84.7 160.5 81 -0.7 0 0.0 0 0.0 0 0.0 12 74
84 A 88 PHE F t > T - 0 0 -75.2 142.5 -177.6 -112.5 54.4 126.7 0 0.0 87 -1.7 0 0.0 0 0.0 8 64
85 A 89 ILE I T h > > TS+ 0 0 -54.1 -26.4 -179.3 75.8 108.4 39.5 0 0.0 89 -3.3 0 0.0 88 -1.0 8 54
86 A 90 SER S H H > 3 TS+ 0 0 -55.5 -32.6 -179.6 66.5 84.3 31.2 0 0.0 90 -2.6 0 0.0 0 0.0 8 63
87 A 91 SER S H H 4 < TS+ 0 0 -58.2 -42.9 176.4 24.3 116.6 25.7 84 -1.7 0 0.0 0 0.0 0 0.0 12 69
88 A 92 SER S H H > X TS+ 0 0 -86.3 -41.2 -176.3 64.2 116.7 31.6 85 -1.0 92 -2.8 0 0.0 91 -1.1 12 68
89 A 93 GLN Q H H X 3 TS+ 0 0 -48.8 -42.9 177.5 55.9 98.3 30.2 85 -3.3 93 -3.1 0 0.0 0 0.0 9 54
90 A 94 ALA A H H X 3 TS+ 0 0 -58.1 -39.9 -178.4 43.7 110.3 33.9 86 -2.6 94 -0.5 0 0.0 0 0.0 13 68
91 A 95 ALA A H H 4 X>TS+ 0 0 -71.6 -45.7 -178.8 51.4 113.7 17.0 88 -1.1 96 -1.8 0 0.0 94 -1.5 16 62
92 A 96 GLN Q H H < >5TS+ 0 0 -61.8 -28.9 176.5 57.5 104.2 26.0 88 -2.8 95 -1.8 0 0.0 0 0.0 13 51
93 A 97 ARG R H H < 35TS+ 0 0 -72.5 -19.9 179.7 54.7 103.8 44.0 89 -3.1 0 0.0 0 0.0 0 0.0 8 41
94 A 98 LEU L T h < <5TS- 0 0 -89.7 -7.7 178.1 -103.9 122.6 59.7 91 -1.5 0 0.0 90 -0.5 0 0.0 11 44
95 A 99 GLY G T T <5TS+ 0 0 96.2 12.8 -174.8 127.2 80.9 57.2 92 -1.8 74 -0.8 0 0.0 0 0.0 12 40
96 A 100 ALA A t T - 0 0 -59.8 148.1 -179.9 -132.1 33.6 101.1 109 -3.3 108 -1.0 0 0.0 0 0.0 10 54
105 A 109 ALA A T T 4 TS+ 0 0 -72.3 -26.1 -175.3 35.0 103.1 38.1 0 0.0 0 0.0 0 0.0 0 0.0 8 47
106 A 110 ALA A T T 4 TS+ 0 0 -98.1 -43.8 -177.4 25.7 129.0 33.9 0 0.0 276 -3.1 0 0.0 0 0.0 7 47
107 A 111 THR T T T 4 TS- 0 0 -96.5 -22.0 176.4 -133.3 90.2 46.7 0 0.0 0 0.0 0 0.0 0 0.0 11 57
108 A 112 TYR Y t < T + 0 0 71.7 23.8 178.7 140.7 60.0 49.4 104 -1.0 0 0.0 0 0.0 0 0.0 12 68
109 A 113 ASN N - 0 0 -99.1 152.6 -172.7 -74.6 67.5 137.3 0 0.0 104 -3.3 0 0.0 0 0.0 14 70
110 A 114 LEU L B B C - 103 0 -53.2 120.0 -177.6 -122.5 53.4 92.3 0 0.0 0 0.0 0 0.0 0 0.0 16 67
111 A 115 ASP D h > T - 0 0 -71.0 118.2 -177.5 -148.0 13.5 117.3 102 -2.1 115 -1.9 0 0.0 0 0.0 11 54
112 A 116 PRO P H H > TS+ 0 0 -57.3 -40.9 177.0 47.1 95.4 25.8 0 0.0 116 -2.3 0 0.0 0 0.0 10 50
113 A 117 GLU E H H > TS+ 0 0 -69.7 -41.5 174.5 55.2 108.3 16.3 0 0.0 117 -1.8 0 0.0 0 0.0 6 40
114 A 118 ALA A H H > TS+ 0 0 -56.9 -34.5 -177.2 49.5 109.0 29.0 0 0.0 118 -0.8 0 0.0 0 0.0 11 45
115 A 119 VAL V H H X > TS+ 0 0 -74.5 -38.7 -179.5 60.4 101.8 16.9 111 -1.9 119 -1.8 0 0.0 118 -1.6 13 59
116 A 120 ALA A H H < 3 TS+ 0 0 -52.7 -36.8 176.6 45.2 109.6 24.0 112 -2.3 0 0.0 0 0.0 0 0.0 8 47
117 A 121 ALA A H H < 3 TS+ 0 0 -77.7 -18.4 -175.4 51.3 109.4 40.8 113 -1.8 0 0.0 0 0.0 0 0.0 7 37
118 A 122 ALA A H H < < TS+ 0 0 -92.4 -14.2 179.5 114.8 83.8 53.4 115 -1.6 0 0.0 114 -0.8 0 0.0 9 48
119 A 123 VAL V h < T + 0 0 -56.2 139.8 -169.9 168.4 44.8 107.1 115 -1.8 0 0.0 0 0.0 0 0.0 10 44
120 A 124 THR T t > T - 0 0 -148.6 170.9 177.0 -93.2 52.9 161.6 0 0.0 123 -1.3 0 0.0 0 0.0 6 34
121 A 125 PRO P T T 3 TS+ 0 0 -73.6 -4.8 180.0 52.7 125.0 58.3 0 0.0 0 0.0 0 0.0 0 0.0 4 28
122 A 126 ARG R T e 3 TS+ 0 0 -101.3 -22.1 -175.3 121.3 77.9 49.4 0 0.0 76 -1.4 0 0.0 0 0.0 8 37
123 A 127 THR T E E Bc < T + 76 0 -54.8 116.5 177.6 169.3 28.5 101.3 120 -1.3 0 0.0 0 0.0 0 0.0 12 49
124 A 128 LYS K E E B* + 0 0 -96.5 -36.2 -173.6 12.4 63.5 41.1 76 -3.0 0 0.0 0 0.0 0 0.0 12 53
125 A 129 VAL V E E Bc - 77 0 -146.1 139.5 171.0 -150.8 54.3 172.8 76 -1.0 78 -2.3 0 0.0 0 0.0 14 68
126 A 130 ILE I E E Bcd - 78 152 -105.6 128.6 -175.9 -160.3 22.1 164.7 151 -2.2 153 -2.3 0 0.0 0 0.0 14 76
127 A 131 MET M e - 0 0 -120.1 85.0 176.3 -170.5 7.6 134.0 78 -2.5 0 0.0 0 0.0 0 0.0 12 87
128 A 132 PRO P - 0 0 -60.1 153.5 169.2 -151.1 11.5 114.1 0 0.0 155 -3.1 0 0.0 0 0.0 13 76
129 A 133 VAL V B B e - 155 0 -121.0 131.2 178.9 -130.3 16.1 160.3 0 0.0 131 -1.6 0 0.0 0 0.0 15 73
130 A 134 HIS H g > T - 0 0 -85.8 86.2 -174.6 -137.3 33.6 133.0 155 -1.3 133 -2.2 0 0.0 0 0.0 15 73
131 A 135 MET M G G > TS- 0 0 -54.3 119.8 178.8 -18.1 71.9 98.5 129 -1.6 134 -2.1 0 0.0 0 0.0 13 77
132 A 136 ALA A G G 3 TS- 0 0 60.2 15.2 177.6 -53.2 128.2 49.5 0 0.0 287 -1.3 0 0.0 288 -0.8 12 71
133 A 137 GLY G G G < TS+ 0 0 105.4 -7.5 179.1 122.0 109.4 69.1 130 -2.2 285 -1.8 0 0.0 135 -0.7 15 72
134 A 138 LEU L g < T - 0 0 -91.0 113.2 -179.8 -123.1 65.2 145.5 131 -2.1 0 0.0 0 0.0 0 0.0 16 64
135 A 139 MET M - 0 0 -54.9 148.5 173.9 -122.6 19.6 103.3 133 -0.7 0 0.0 0 0.0 0 0.0 15 66
136 A 140 ALA A - 0 0 -77.5 172.2 -174.1 -73.0 49.2 97.3 0 0.0 138 -1.8 0 0.0 0 0.0 10 71
137 A 141 ASP D h > T + 0 0 -81.2 84.6 -173.7 170.3 57.6 124.3 0 0.0 141 -2.9 0 0.0 0 0.0 9 62
138 A 142 MET M H H > TS+ 0 0 -70.9 -25.7 174.0 58.0 72.8 36.3 136 -1.8 142 -2.5 0 0.0 0 0.0 9 61
139 A 143 ASP D H H > TS+ 0 0 -65.0 -52.5 179.2 34.8 114.5 4.7 0 0.0 143 -2.1 0 0.0 0 0.0 6 44
140 A 144 ALA A H H > TS+ 0 0 -68.9 -35.9 178.2 52.7 118.7 27.4 0 0.0 144 -2.1 0 0.0 0 0.0 8 40
141 A 145 LEU L H H X TS+ 0 0 -66.0 -38.4 179.5 52.0 107.4 25.2 137 -2.9 145 -2.1 0 0.0 0 0.0 10 52
142 A 146 ALA A H H X TS+ 0 0 -67.1 -30.2 175.3 53.7 106.9 21.7 138 -2.5 146 -3.0 0 0.0 0 0.0 9 41
143 A 147 LYS K H H X TS+ 0 0 -64.5 -45.1 -179.6 46.6 109.5 15.2 139 -2.1 147 -3.4 0 0.0 0 0.0 8 31
144 A 148 ILE I H H X TS+ 0 0 -60.4 -39.5 179.2 53.8 111.8 22.4 140 -2.1 148 -3.6 0 0.0 0 0.0 12 38
145 A 149 SER S H H X >TS+ 0 0 -60.7 -48.7 176.0 45.3 110.3 18.8 141 -2.1 149 -2.3 0 0.0 150 -0.8 12 45
146 A 150 ALA A H H < 5TS+ 0 0 -62.1 -49.1 177.6 47.4 115.2 10.5 142 -3.0 0 0.0 0 0.0 0 0.0 8 26
147 A 151 ASP D H H < 5TS+ 0 0 -62.9 -42.1 -178.6 31.6 123.2 26.7 143 -3.4 0 0.0 0 0.0 0 0.0 6 27
148 A 152 THR T H H < 5TS- 0 0 -86.2 -23.4 -172.0 -129.8 97.4 44.5 144 -3.6 0 0.0 0 0.0 0 0.0 7 31
149 A 153 GLY G T h < 5T + 0 0 77.2 27.5 178.6 138.9 62.2 36.1 145 -2.3 0 0.0 0 0.0 0 0.0 7 32
150 A 154 VAL V t T + 0 0 -105.4 28.9 176.7 124.3 29.9 82.9 177 -1.7 159 -1.8 154 -1.4 0 0.0 14 82
157 A 161 ALA A T T 3 TS+ 0 0 -59.9 -24.8 179.6 39.1 83.8 47.8 0 0.0 0 0.0 0 0.0 0 0.0 13 73
158 A 162 HIS H T T 3 TS+ 0 0 -100.1 -3.7 -170.3 69.0 108.6 61.2 0 0.0 0 0.0 0 0.0 0 0.0 15 74
159 A 163 ALA A t X T + 0 0 -118.9 41.4 172.6 156.2 52.3 95.5 156 -1.8 162 -2.0 0 0.0 0 0.0 17 72
160 A 164 HIS H T T 3 TS+ 0 0 -60.9 136.6 177.4 7.1 82.7 111.3 0 0.0 0 0.0 0 0.0 0 0.0 12 76
161 A 165 GLY G T T 3 TS+ 0 0 66.2 24.3 -173.4 147.4 98.5 49.6 0 0.0 0 0.0 0 0.0 0 0.0 13 66
162 A 166 ALA A e < T - 0 0 -95.1 164.2 179.5 -150.3 31.7 113.0 159 -2.0 169 -0.8 0 0.0 0 0.0 14 65
163 A 167 ARG R E E CEF - 168 283 -142.8 142.3 176.2 -167.1 13.4 170.6 283 -2.4 283 -1.5 0 0.0 0 0.0 13 53
164 A 168 TRP W E E CE > TS- 167 0 -121.4 117.3 178.1 -17.0 83.9 168.8 167 -2.4 167 -2.2 0 0.0 0 0.0 13 46
165 A 169 GLN Q T T 3 TS- 0 0 54.5 52.2 -175.6 -52.1 128.6 17.9 280 -3.4 0 0.0 0 0.0 0 0.0 7 31
166 A 170 GLY G T T 3 TS+ 0 0 65.1 -0.9 -176.4 120.3 116.8 66.1 0 0.0 0 0.0 0 0.0 0 0.0 7 29
167 A 171 LYS K E E CE < T - 164 0 -102.7 145.3 -179.4 -126.6 59.9 138.6 164 -2.2 164 -2.4 0 0.0 0 0.0 9 42
168 A 172 ARG R E E CE > T - 163 0 -83.2 161.9 -176.5 -100.9 33.0 115.1 0 0.0 171 -3.6 0 0.0 0 0.0 12 55
169 A 173 VAL V G e > TS+ 0 0 -49.4 -40.6 -176.6 47.8 126.9 27.4 162 -0.8 172 -0.8 0 0.0 0 0.0 14 63
170 A 174 GLY G G G 3 TS+ 0 0 -84.1 8.0 -179.7 65.3 102.1 61.6 47 -1.3 0 0.0 0 0.0 0 0.0 17 54
171 A 175 GLU E G G < TS+ 0 0 -115.1 19.8 176.5 84.7 78.8 93.2 168 -3.6 0 0.0 0 0.0 0 0.0 12 46
172 A 176 LEU L S g < TS- 0 0 -97.1 -159.1 -179.2 -103.0 101.4 102.3 169 -0.8 0 0.0 0 0.0 0 0.0 9 55
173 A 177 ASP D S S S+ 0 0 -123.0 36.1 -174.1 91.8 88.5 95.3 0 0.0 0 0.0 0 0.0 0 0.0 7 52
174 A 178 SER S S S S- 0 0 -125.9 152.8 169.0 -107.9 77.8 165.4 0 0.0 0 0.0 0 0.0 0 0.0 12 64
175 A 179 ILE I e - 0 0 -63.8 142.6 173.7 -165.6 41.2 109.6 0 0.0 154 -2.4 0 0.0 0 0.0 14 71
176 A 180 ALA A E E AdF - 154 195 -133.6 157.5 -179.0 -147.0 9.2 168.9 195 -2.2 195 -3.3 0 0.0 0 0.0 14 82
177 A 181 THR T E E AdF - 155 194 -122.9 149.2 177.0 -168.2 11.0 148.4 154 -2.8 156 -1.7 0 0.0 0 0.0 17 81
178 A 182 PHE F E E A F - 0 193 -129.7 162.8 170.3 -144.3 11.4 174.1 193 -2.5 193 -1.8 0 0.0 0 0.0 15 80
179 A 183 SER S E E A F - 0 192 -116.0 149.6 172.3 -171.5 8.0 146.4 0 0.0 0 0.0 0 0.0 0 0.0 16 66
180 A 184 PHE F e + 0 0 -126.2 31.6 178.0 148.2 35.6 98.7 191 -3.0 188 -1.7 0 0.0 0 0.0 17 62
181 A 185 GLN Q t > T - 0 0 -67.6 148.1 -170.6 -89.1 66.1 107.4 0 0.0 184 -2.7 0 0.0 0 0.0 13 45
182 A 186 ASN N T T 3 TS+ 0 0 -33.1 -46.2 177.3 43.1 124.3 50.3 189 -2.0 0 0.0 0 0.0 0 0.0 10 37
183 A 187 GLY G T T 3 TS+ 0 0 -86.4 0.2 176.8 105.2 93.4 63.4 0 0.0 0 0.0 0 0.0 0 0.0 9 48
184 A 188 LYS K S t < TS- 0 0 -75.6 171.1 -175.2 -93.4 90.5 95.5 181 -2.7 0 0.0 0 0.0 0 0.0 11 60
185 A 189 LEU L S S S+ 0 0 -66.9 -25.2 154.4 17.2 115.3 38.1 0 0.0 0 0.0 0 0.0 0 0.0 10 68
186 A 190 MET M S S S+ 0 0 -138.4 142.3 -169.0 173.0 88.1 172.1 0 0.0 0 0.0 0 0.0 0 0.0 12 66
187 A 191 THR T - 0 0 -147.0 156.2 168.0 -172.8 45.5 173.8 0 0.0 0 0.0 0 0.0 0 0.0 15 57
188 A 192 ALA A S S S- 0 0 -130.0 26.5 -177.6 -93.7 74.4 94.9 180 -1.7 190 -1.3 0 0.0 0 0.0 12 52
189 A 193 GLY G S S S+ 0 0 90.6 -53.3 170.5 22.4 110.8 116.8 0 0.0 182 -2.0 0 0.0 0 0.0 8 40
190 A 194 GLU E S S S+ 0 0 -132.6 156.4 171.4 107.6 82.1 164.1 188 -1.3 0 0.0 0 0.0 0 0.0 12 40
191 A 195 GLY G e - 0 0 155.0 161.3 176.3 -164.8 28.3 139.8 0 0.0 180 -3.0 0 0.0 58 -0.7 16 60
192 A 196 GLY G E E AAF - 55 179 -155.4 178.9 178.0 -150.8 5.3 157.2 55 -2.0 55 -2.0 0 0.0 0 0.0 17 70
193 A 197 ALA A E E AAF - 54 178 -158.1 148.2 171.2 -151.0 11.1 166.0 178 -1.8 178 -2.5 0 0.0 0 0.0 14 78
194 A 198 VAL V E E AAF - 53 177 -112.7 127.4 -178.4 -162.3 22.4 171.1 53 -2.1 53 -3.2 0 0.0 0 0.0 15 78
195 A 199 VAL V E E AAF - 52 176 -117.9 138.5 -173.9 -154.7 2.2 153.9 176 -3.3 176 -2.2 0 0.0 0 0.0 14 73
196 A 200 PHE F E E AA - 51 0 -116.8 126.4 178.0 -139.0 8.8 164.1 51 -3.4 51 -1.8 0 0.0 50 -1.6 15 57
197 A 201 PRO P t > T - 0 0 -71.8 170.9 175.6 -68.9 46.4 109.2 0 0.0 200 -2.1 0 0.0 0 0.0 15 45
198 A 202 ASP D T T 3 TS+ 0 0 -55.3 142.2 -175.8 37.3 123.2 110.9 0 0.0 0 0.0 0 0.0 0 0.0 10 31
199 A 203 GLY G T T 3 TS+ 0 0 93.7 -13.4 -177.9 89.3 93.9 78.1 0 0.0 0 0.0 0 0.0 0 0.0 5 25
200 A 204 GLU E h > X T + 0 0 -114.0 32.5 178.3 123.2 38.2 84.9 197 -2.1 204 -2.0 0 0.0 203 -0.5 10 36
201 A 205 THR T H H > 3 TS+ 0 0 -57.7 -36.0 -177.0 56.9 73.0 33.1 0 0.0 205 -2.2 0 0.0 0 0.0 10 29
202 A 206 GLU E H H > 3 TS+ 0 0 -67.4 -34.7 -179.7 45.4 109.2 28.8 0 0.0 206 -2.1 0 0.0 0 0.0 6 28
203 A 207 LYS K H H > < TS+ 0 0 -73.5 -33.9 173.8 55.7 110.2 26.4 200 -0.5 207 -3.2 0 0.0 0 0.0 9 43
204 A 208 TYR Y H H X TS+ 0 0 -61.9 -42.5 179.6 46.4 109.1 24.5 200 -2.0 208 -2.1 0 0.0 0 0.0 11 50
205 A 209 GLU E H H X TS+ 0 0 -68.3 -47.8 177.4 49.2 112.5 29.3 201 -2.2 209 -2.0 0 0.0 0 0.0 8 41
206 A 210 THR T H H X TS+ 0 0 -55.9 -46.1 177.3 52.2 110.1 21.4 202 -2.1 210 -3.1 0 0.0 0 0.0 9 44
207 A 211 ALA A H H X TS+ 0 0 -59.2 -43.3 174.0 51.6 107.3 25.2 203 -3.2 211 -1.7 0 0.0 0 0.0 12 55
208 A 212 PHE F H H < TS+ 0 0 -53.6 -51.6 175.6 46.8 112.7 19.4 204 -2.1 0 0.0 0 0.0 0 0.0 10 56
209 A 213 LEU L H H < >>TS+ 0 0 -57.2 -51.2 176.7 48.6 112.3 18.7 205 -2.0 214 -1.9 0 0.0 212 -1.6 13 44
210 A 214 ARG R H H < 35TS+ 0 0 -61.8 -24.7 -178.1 52.5 110.3 43.4 206 -3.1 229 -2.0 0 0.0 0 0.0 15 45
211 A 215 HIS H T h < 35TS+ 0 0 -89.1 -9.1 -179.5 52.5 107.2 70.6 207 -1.7 231 -3.5 0 0.0 0 0.0 14 51
212 A 216 SER S B B G X5TS- 230 0 -121.0 46.3 178.8 -84.6 127.6 106.6 209 -1.6 215 -1.6 0 0.0 0 0.0 12 44
213 A 217 CYS C T T 35TS- 0 0 59.4 27.4 179.3 -73.6 78.2 32.4 229 -3.6 0 0.0 0 0.0 0 0.0 12 35
214 A 218 GLY G T T 3 T - 0 0 -49.8 143.6 -177.2 -110.1 34.7 102.7 0 0.0 219 -2.3 0 0.0 0 0.0 9 29
217 A 221 ARG R T T 3 TS+ 0 0 -52.2 -36.5 179.7 29.7 115.0 37.9 0 0.0 0 0.0 0 0.0 0 0.0 5 34
218 A 222 ASP D T T 3 TS+ 0 0 -120.7 38.6 169.8 139.2 81.5 87.8 0 0.0 0 0.0 0 0.0 0 0.0 4 19
219 A 223 ASP D t < T + 0 0 -66.6 138.0 174.6 179.4 24.0 121.4 216 -2.3 0 0.0 0 0.0 0 0.0 8 17
220 A 224 ARG R S S S+ 0 0 -116.0 -8.3 -170.8 54.3 71.8 73.4 0 0.0 0 0.0 0 0.0 0 0.0 5 14
221 A 225 ARG R S S S- 0 0 -119.0 21.9 -176.8 -100.8 112.9 75.2 0 0.0 0 0.0 0 0.0 0 0.0 4 12
222 A 226 TYR Y + 0 0 58.2 48.9 174.5 170.8 55.9 25.7 0 0.0 224 -1.3 0 0.0 0 0.0 6 16
223 A 227 PHE F - 0 0 -89.8 94.0 174.7 -170.9 11.7 128.8 0 0.0 225 -0.7 0 0.0 0 0.0 8 18
224 A 228 HIS H - 0 0 -86.3 114.5 -175.0 -178.3 5.7 134.9 222 -1.3 0 0.0 0 0.0 0 0.0 9 24
225 A 229 LYS K + 0 0 -81.1 -44.6 -176.9 10.9 62.4 24.4 214 -2.2 0 0.0 223 -0.7 0 0.0 7 24
226 A 230 ILE I S S S- 0 0 -137.7 161.2 176.3 -102.7 77.9 152.5 214 -0.7 0 0.0 0 0.0 0 0.0 9 26
227 A 231 ALA A + 0 0 -69.9 175.0 -179.5 102.1 59.0 97.5 0 0.0 0 0.0 0 0.0 0 0.0 8 28
228 A 232 GLY G - 0 0 153.4 -125.9 -175.2 -89.4 56.3 152.8 0 0.0 0 0.0 0 0.0 0 0.0 10 40
229 A 233 SER S - 0 0 -163.4 -166.3 172.7 -82.6 38.1 152.9 210 -2.0 213 -3.6 0 0.0 231 -0.5 9 36
230 A 234 ASN N B B G + 212 0 -117.8 116.4 176.7 153.2 47.6 170.9 0 0.0 0 0.0 0 0.0 0 0.0 8 40
231 A 235 MET M + 0 0 -130.7 29.8 -176.6 147.2 24.2 89.6 211 -3.5 56 -1.4 229 -0.5 0 0.0 9 51
232 A 236 ARG R B B B - 55 0 -71.4 140.8 177.7 -136.0 41.9 108.7 0 0.0 0 0.0 0 0.0 0 0.0 10 53
233 A 237 LEU L - 0 0 -93.5 141.8 178.9 -124.5 23.0 137.5 54 -0.6 30 -0.5 0 0.0 0 0.0 13 59
234 A 238 ASN N B h > A T - 29 0 -87.4 155.6 -176.7 -111.6 18.3 119.4 0 0.0 238 -2.0 0 0.0 0 0.0 10 50
235 A 239 GLU E H H > TS+ 0 0 -62.1 -35.0 178.9 55.8 112.6 40.9 28 -1.9 239 -2.2 0 0.0 0 0.0 14 48
236 A 240 PHE F H H > TS+ 0 0 -65.1 -44.7 -177.3 46.4 110.0 20.7 0 0.0 240 -1.8 0 0.0 0 0.0 12 49
237 A 241 SER S H H > TS+ 0 0 -60.5 -46.7 178.6 51.5 112.0 15.5 0 0.0 241 -2.5 0 0.0 0 0.0 11 58
238 A 242 ALA A H H X TS+ 0 0 -55.8 -46.6 -179.5 53.4 106.3 28.3 234 -2.0 242 -1.7 0 0.0 0 0.0 13 63
239 A 243 SER S H H X TS+ 0 0 -61.5 -38.8 177.2 48.8 108.8 26.5 235 -2.2 243 -1.3 0 0.0 0 0.0 16 56
240 A 244 VAL V H H X TS+ 0 0 -67.7 -32.0 178.5 53.6 110.1 14.2 236 -1.8 244 -1.9 0 0.0 0 0.0 14 55
241 A 245 LEU L H H X TS+ 0 0 -69.0 -36.1 177.8 57.8 101.8 39.5 237 -2.5 245 -2.6 0 0.0 0 0.0 12 67
242 A 246 ARG R H H X TS+ 0 0 -61.4 -39.7 172.9 45.3 109.5 27.2 238 -1.7 246 -0.9 0 0.0 0 0.0 10 57
243 A 247 ALA A H H < TS+ 0 0 -68.8 -31.5 -179.7 50.6 113.4 32.0 239 -1.3 0 0.0 0 0.0 0 0.0 11 46
244 A 248 GLN Q H H X > TS+ 0 0 -75.1 -41.9 177.0 56.4 104.6 22.5 240 -1.9 247 -1.6 0 0.0 248 -0.5 12 52
245 A 249 LEU L H H < > TS+ 0 0 -51.3 -41.8 -172.8 64.2 97.8 38.4 241 -2.6 248 -0.9 0 0.0 0 0.0 9 57
246 A 250 ALA A T h < 3 TS+ 0 0 -66.3 -19.9 176.1 39.1 107.9 49.1 242 -0.9 0 0.0 0 0.0 0 0.0 7 39
247 A 251 ARG R T h > < TS+ 0 0 -102.1 -7.0 -172.0 97.1 90.3 65.5 244 -1.6 251 -1.2 0 0.0 0 0.0 8 37
248 A 252 LEU L H H X X TS+ 0 0 -53.2 -61.4 -178.2 47.8 79.5 23.0 245 -0.9 252 -2.5 244 -0.5 251 -1.0 12 54
249 A 253 ASP D H H > 3 TS+ 0 0 -51.0 -36.3 177.3 46.9 113.7 26.7 0 0.0 253 -2.2 0 0.0 0 0.0 8 41
250 A 254 GLU E H H > 3 TS+ 0 0 -79.2 -22.3 178.6 52.6 111.1 37.5 0 0.0 254 -2.0 0 0.0 0 0.0 7 32
251 A 255 GLN Q H H X < TS+ 0 0 -78.9 -37.5 174.6 48.8 109.4 24.6 247 -1.2 255 -2.5 248 -1.0 0 0.0 9 47
252 A 256 ILE I H H X TS+ 0 0 -64.0 -31.7 178.1 53.1 110.5 25.3 248 -2.5 256 -1.9 0 0.0 0 0.0 12 47
253 A 257 ALA A H H X TS+ 0 0 -74.1 -44.9 175.7 46.8 109.0 19.3 249 -2.2 257 -1.6 0 0.0 0 0.0 8 37
254 A 258 VAL V H H X TS+ 0 0 -61.0 -44.9 -176.4 51.1 113.0 20.2 250 -2.0 258 -1.7 0 0.0 0 0.0 10 37
255 A 259 ARG R H H X TS+ 0 0 -60.7 -37.6 -179.0 55.3 105.6 33.6 251 -2.5 259 -2.9 0 0.0 0 0.0 13 51
256 A 260 ASP D H H X TS+ 0 0 -65.8 -36.5 173.5 47.6 108.1 28.3 252 -1.9 260 -1.9 0 0.0 0 0.0 12 49
257 A 261 GLU E H H X TS+ 0 0 -71.2 -35.2 179.8 47.3 114.9 34.7 253 -1.6 261 -1.3 0 0.0 0 0.0 8 36
258 A 262 ARG R H H X TS+ 0 0 -76.2 -35.0 -179.8 52.4 108.8 23.0 254 -1.7 262 -2.7 0 0.0 0 0.0 14 44
259 A 263 TRP W H H X TS+ 0 0 -65.2 -42.2 175.3 58.8 103.8 21.4 255 -2.9 263 -3.8 0 0.0 0 0.0 11 52
260 A 264 THR T H H X TS+ 0 0 -46.9 -53.6 173.8 39.2 113.4 25.8 256 -1.9 264 -1.0 0 0.0 0 0.0 8 45
261 A 265 LEU L H H X > TS+ 0 0 -58.4 -64.8 -172.6 42.5 120.4 6.1 257 -1.3 265 -2.1 0 0.0 264 -1.3 10 39
262 A 266 LEU L H H X 3 TS+ 0 0 -57.2 -45.3 176.4 58.0 109.1 30.1 258 -2.7 266 -3.0 0 0.0 0 0.0 11 53
263 A 267 SER S H H X 3 TS+ 0 0 -49.1 -45.0 -176.6 44.7 110.7 31.2 259 -3.8 267 -2.3 0 0.0 0 0.0 10 51
264 A 268 ARG R H H X < TS+ 0 0 -74.8 -36.1 175.7 50.1 111.9 25.8 261 -1.3 268 -1.2 260 -1.0 0 0.0 8 36
265 A 269 LEU L H H < TS+ 0 0 -64.0 -34.0 -177.5 48.3 113.8 18.9 261 -2.1 0 0.0 0 0.0 0 0.0 10 39
266 A 270 LEU L H H < > TS+ 0 0 -72.1 -49.2 -179.6 52.7 107.4 25.6 262 -3.0 269 -2.0 0 0.0 0 0.0 12 47
267 A 271 GLY G H H < 3 TS+ 0 0 -62.9 -16.9 174.9 62.4 101.4 42.9 263 -2.3 0 0.0 0 0.0 0 0.0 10 36
268 A 272 ALA A T h < 3 TS+ 0 0 -84.6 -2.7 178.6 97.3 85.2 62.0 264 -1.2 0 0.0 0 0.0 0 0.0 7 31
269 A 273 ILE I S t X TS- 0 0 -91.6 126.3 174.5 -112.6 86.8 140.4 266 -2.0 272 -1.3 0 0.0 0 0.0 8 35
270 A 274 ASP D T T 3 TS+ 0 0 -56.6 121.3 -178.1 10.1 101.9 128.1 0 0.0 0 0.0 0 0.0 0 0.0 7 28
271 A 275 GLY G T T 3 TS+ 0 0 91.3 -11.9 -175.2 116.3 102.8 88.0 0 0.0 0 0.0 0 0.0 0 0.0 7 37
272 A 276 VAL V t < T - 0 0 -102.1 121.1 179.1 -179.9 37.5 137.7 269 -1.3 0 0.0 0 0.0 0 0.0 12 48
273 A 277 VAL V E E DG - 292 0 -121.2 100.4 -179.4 -151.7 16.5 146.0 292 -2.5 292 -2.1 0 0.0 0 0.0 11 46
274 A 278 PRO P E E DG - 291 0 -65.7 153.2 177.3 -72.8 44.3 96.2 0 0.0 0 0.0 0 0.0 0 0.0 10 54
275 A 279 GLN Q e - 0 0 -45.2 138.1 177.0 -120.3 58.9 109.1 290 -3.2 0 0.0 0 0.0 0 0.0 12 60
276 A 280 GLY G - 0 0 -76.3 166.6 175.5 -130.4 24.8 104.1 106 -3.1 0 0.0 0 0.0 0 0.0 7 54
277 A 281 GLY G - 0 0 -98.6 -167.4 176.6 -146.3 5.8 97.3 0 0.0 0 0.0 0 0.0 0 0.0 7 47
278 A 282 ASP D t > T - 0 0 -168.7 113.8 -173.8 -148.7 9.3 132.0 0 0.0 281 -1.4 0 0.0 0 0.0 7 40
279 A 283 VAL V T T 3 TS+ 0 0 -62.6 -29.4 170.6 64.4 97.0 38.9 0 0.0 0 0.0 0 0.0 0 0.0 5 27
280 A 284 ARG R T T 3 TS+ 0 0 -60.6 -24.5 174.5 74.4 86.7 45.0 0 0.0 165 -3.4 0 0.0 282 -1.7 6 30
281 A 285 ALA A t < T - 0 0 -90.4 87.7 -177.4 -179.6 67.7 131.8 278 -1.4 0 0.0 0 0.0 0 0.0 13 43
282 A 286 ASP D + 0 0 -66.1 -12.4 179.8 39.3 68.7 49.7 280 -1.7 0 0.0 0 0.0 0 0.0 10 38
283 A 287 ARG R B B F - 163 0 -147.1 107.0 -178.2 -171.6 66.2 152.0 163 -1.5 163 -2.4 0 0.0 285 -0.5 9 51
284 A 288 ASN N - 0 0 -93.8 128.1 -178.9 -152.6 14.5 150.0 0 0.0 0 0.0 0 0.0 0 0.0 13 60
285 A 289 SER S - 0 0 -80.3 -17.4 176.3 -139.9 23.7 36.1 133 -1.8 0 0.0 283 -0.5 0 0.0 15 68
286 A 290 HIS H + 0 0 64.5 52.3 173.8 163.6 37.7 18.6 0 0.0 0 0.0 0 0.0 0 0.0 16 63
287 A 291 TYR Y S e S+ 0 0 -67.0 -37.3 175.7 18.2 71.8 28.9 132 -1.3 360 -0.9 0 0.0 0 0.0 12 69
288 A 292 MET M E E D H - 0 359 -132.9 152.3 173.1 -135.4 67.9 168.8 132 -0.8 290 -0.9 0 0.0 0 0.0 10 64
289 A 293 ALA A E E D H - 0 358 -102.2 91.3 -172.6 -172.8 44.3 152.0 358 -2.2 358 -2.0 0 0.0 0 0.0 13 69
290 A 294 MET M E E D H + 0 357 -100.8 142.1 177.5 166.2 18.0 134.9 288 -0.9 275 -3.2 0 0.0 0 0.0 11 72
291 A 295 PHE F E E DGH - 274 356 -149.7 146.5 174.8 -144.1 20.4 176.2 356 -2.9 356 -3.2 0 0.0 0 0.0 12 71
292 A 296 ARG R E E DGH - 273 355 -103.8 153.8 177.5 -160.0 4.7 132.4 273 -2.1 273 -2.5 0 0.0 0 0.0 12 67
293 A 297 ILE I e > T - 0 0 -129.7 67.5 -171.1 -140.4 33.3 149.4 354 -1.2 296 -1.9 0 0.0 0 0.0 12 57
294 A 298 PRO P T T 3 TS+ 0 0 -42.1 136.0 -177.2 30.2 80.2 106.4 0 0.0 0 0.0 0 0.0 0 0.0 9 42
295 A 299 GLY G T T 3 TS+ 0 0 100.6 -24.8 178.0 128.8 84.1 81.3 0 0.0 0 0.0 0 0.0 0 0.0 6 33
296 A 300 LEU L t < T - 0 0 -62.5 139.9 172.4 -133.1 54.5 112.5 293 -1.9 0 0.0 0 0.0 0 0.0 10 35
297 A 301 THR T h > T - 0 0 -75.8 173.4 167.2 -101.5 33.0 129.1 0 0.0 301 -2.7 0 0.0 0 0.0 8 31
298 A 302 GLU E H H > TS+ 0 0 -56.7 -44.6 -178.4 53.3 124.3 27.7 0 0.0 302 -3.3 0 0.0 0 0.0 9 34
299 A 303 GLU E H H > TS+ 0 0 -66.0 -37.1 176.1 45.4 109.5 29.8 0 0.0 303 -1.9 0 0.0 0 0.0 7 29
300 A 304 ARG R H H > TS+ 0 0 -68.5 -42.7 178.6 49.2 115.1 20.3 0 0.0 304 -2.2 0 0.0 0 0.0 9 34
301 A 305 ARG R H H X TS+ 0 0 -56.9 -46.6 -178.0 47.6 112.0 18.0 297 -2.7 305 -3.3 0 0.0 0 0.0 16 45
302 A 306 ASN N H H X TS+ 0 0 -65.6 -35.4 178.8 50.6 112.1 24.4 298 -3.3 306 -3.1 0 0.0 0 0.0 9 41
303 A 307 ALA A H H X TS+ 0 0 -70.3 -32.7 177.1 50.1 109.5 27.2 299 -1.9 307 -1.9 0 0.0 0 0.0 9 35
304 A 308 LEU L H H X TS+ 0 0 -69.8 -46.9 169.2 50.6 110.7 7.7 300 -2.2 308 -2.2 0 0.0 0 0.0 11 48
305 A 309 VAL V H H X > TS+ 0 0 -50.0 -51.6 -177.3 50.7 109.3 23.1 301 -3.3 309 -2.6 0 0.0 308 -0.5 12 48
306 A 310 ASP D H H X 3 TS+ 0 0 -58.6 -38.7 179.9 49.0 110.7 29.1 302 -3.1 310 -1.8 0 0.0 0 0.0 9 31
307 A 311 ARG R H H X 3 TS+ 0 0 -67.7 -32.1 179.7 52.6 109.2 30.4 303 -1.9 311 -1.3 0 0.0 0 0.0 9 34
308 A 312 LEU L H H < X>TS+ 0 0 -71.1 -35.7 172.7 51.1 108.0 11.5 304 -2.2 313 -1.9 305 -0.5 311 -0.9 14 46
309 A 313 VAL V H H < >5TS+ 0 0 -65.6 -34.5 -179.6 57.1 105.8 28.3 305 -2.6 312 -1.4 0 0.0 0 0.0 10 36
310 A 314 GLU E H H < 35TS+ 0 0 -74.0 -21.8 174.5 53.1 103.2 30.1 306 -1.8 0 0.0 0 0.0 0 0.0 7 25
311 A 315 ALA A T h < <5TS- 0 0 -89.9 4.3 173.9 -93.0 130.1 62.7 307 -1.3 0 0.0 308 -0.9 0 0.0 8 34
312 A 316 GLY G T T <5TS+ 0 0 104.5 14.5 -177.1 135.5 80.3 48.8 309 -1.4 0 0.0 0 0.0 0 0.0 9 36
313 A 317 LEU L t T - 0 0 -43.5 128.2 -176.9 -135.3 40.4 111.4 0 0.0 324 -2.2 0 0.0 0 0.0 12 58
322 A 326 ILE I G G > TS+ 0 0 -62.8 -29.3 176.4 60.3 105.8 33.0 81 -2.3 325 -1.4 0 0.0 0 0.0 13 60
323 A 327 TYR Y G G 3 TS+ 0 0 -72.9 -5.4 176.6 61.6 97.0 61.5 0 0.0 0 0.0 0 0.0 0 0.0 12 54
324 A 328 ARG R G G < TS+ 0 0 -105.6 19.3 176.8 88.6 87.7 82.8 321 -2.2 0 0.0 0 0.0 0 0.0 8 47
325 A 329 THR T S h > X TS- 0 0 -111.3 146.6 175.0 -137.7 74.9 160.1 322 -1.4 329 -0.8 0 0.0 328 -0.7 9 38
326 A 330 ASP D H H > > TS+ 0 0 -69.8 -33.6 179.5 65.6 102.7 27.7 0 0.0 330 -1.4 0 0.0 329 -0.5 7 24
327 A 331 ALA A H H > 3 TS+ 0 0 -54.9 -38.6 -174.8 59.3 94.8 30.9 0 0.0 331 -0.6 0 0.0 0 0.0 6 31
328 A 332 PHE F H H 4 < TS+ 0 0 -60.5 -40.8 -179.3 44.3 107.5 25.8 325 -0.7 0 0.0 0 0.0 0 0.0 13 46
329 A 333 TRP W H H < < TS+ 0 0 -80.3 -11.0 176.5 83.5 91.9 46.6 325 -0.8 0 0.0 326 -0.5 0 0.0 9 36
330 A 334 GLU E H H < TS+ 0 0 -60.2 -40.0 -179.2 2.6 104.4 29.8 326 -1.4 0 0.0 0 0.0 0 0.0 7 29
331 A 335 LEU L S h < TS+ 0 0 -145.3 159.8 173.3 7.3 122.7 168.6 327 -0.6 0 0.0 0 0.0 0 0.0 7 36
332 A 336 GLY G S S S+ 0 0 41.3 36.1 179.3 160.1 76.5 42.4 0 0.0 98 -1.8 0 0.0 0 0.0 10 41
333 A 337 ALA A - 0 0 -80.9 159.4 179.8 -102.2 44.3 119.2 0 0.0 0 0.0 0 0.0 0 0.0 11 47
334 A 338 PRO P - 0 0 -75.0 162.5 176.9 -114.8 27.9 108.1 0 0.0 0 0.0 0 0.0 0 0.0 8 45
335 A 339 ASP D S S S+ 0 0 -80.8 -0.9 169.8 98.8 88.3 55.0 0 0.0 0 0.0 0 0.0 0 0.0 4 28
336 A 340 GLU E S S S- 0 0 -65.0 175.1 177.4 -115.3 77.1 101.7 0 0.0 0 0.0 0 0.0 0 0.0 6 28
337 A 341 SER S h > T - 0 0 -103.9 168.3 169.8 -97.4 28.3 136.5 0 0.0 341 -2.2 0 0.0 0 0.0 7 28
338 A 342 VAL V H H > TS+ 0 0 -51.6 -48.4 -176.5 41.8 124.8 31.0 0 0.0 342 -2.5 0 0.0 0 0.0 8 32
339 A 343 ASP D H H > TS+ 0 0 -75.5 -26.3 177.3 57.8 110.6 28.4 0 0.0 343 -3.3 0 0.0 0 0.0 6 28
340 A 344 ALA A H H > TS+ 0 0 -62.6 -41.5 174.1 42.0 111.9 28.4 0 0.0 344 -1.0 0 0.0 0 0.0 8 27
341 A 345 ILE I H H < > TS+ 0 0 -68.2 -51.6 178.7 49.0 115.1 18.7 337 -2.2 344 -0.6 0 0.0 0 0.0 11 42
342 A 346 ALA A H H < > TS+ 0 0 -58.8 -37.5 178.7 63.3 103.0 23.3 338 -2.5 345 -1.8 0 0.0 0 0.0 11 38
343 A 347 ARG R H H < 3 TS+ 0 0 -51.2 -45.1 -179.8 37.7 110.8 25.4 339 -3.3 0 0.0 0 0.0 0 0.0 7 29
344 A 348 ARG R T h < < TS+ 0 0 -101.3 25.8 171.6 55.3 114.2 75.9 340 -1.0 102 -0.5 341 -0.6 0 0.0 8 42
345 A 349 CYS C h > < T + 0 0 -146.3 57.9 -179.8 149.3 61.7 103.1 342 -1.8 349 -2.7 0 0.0 0 0.0 12 47
346 A 350 PRO P H H > TS+ 0 0 -64.6 -34.0 -179.3 51.9 70.8 41.9 0 0.0 350 -1.4 0 0.0 0 0.0 9 41
347 A 351 ASN N H H > TS+ 0 0 -71.8 -43.9 179.9 46.9 111.8 15.1 0 0.0 351 -2.7 0 0.0 0 0.0 10 53
348 A 352 THR T H H > TS+ 0 0 -57.8 -45.1 -178.4 58.7 107.2 16.3 0 0.0 352 -3.5 0 0.0 0 0.0 15 60
349 A 353 ASP D H H X TS+ 0 0 -54.1 -38.5 175.2 35.1 115.0 36.1 345 -2.7 353 -0.5 0 0.0 0 0.0 10 49
350 A 354 ALA A H H X TS+ 0 0 -82.5 -41.6 180.0 51.8 116.0 36.4 346 -1.4 354 -1.8 0 0.0 0 0.0 10 52
351 A 355 ILE I H H X TS+ 0 0 -61.0 -40.4 174.4 63.9 102.5 18.8 347 -2.7 355 -2.0 0 0.0 0 0.0 13 61
352 A 356 SER S H H < TS+ 0 0 -51.5 -34.0 174.7 26.5 118.0 33.5 348 -3.5 0 0.0 0 0.0 0 0.0 13 57
353 A 357 SER S H H < TS+ 0 0 -100.8 -22.9 -171.2 47.3 126.1 46.6 349 -0.5 0 0.0 0 0.0 0 0.0 12 47
354 A 358 ASP D H H < TS+ 0 0 -88.8 -34.5 -168.0 96.8 83.8 66.4 350 -1.8 293 -1.2 0 0.0 0 0.0 14 49
355 A 359 CYS C E E T - 288 0 -55.4 134.9 178.9 -120.5 33.9 112.0 314 -1.6 362 -2.4 0 0.0 0 0.0 12 55
360 A 364 HIS H G e > TS+ 0 0 -55.2 -19.9 174.0 77.0 107.8 50.5 287 -0.9 363 -1.1 0 0.0 0 0.0 12 64
361 A 365 ARG R G G > TS+ 0 0 -59.7 -30.5 173.6 65.0 83.2 50.1 0 0.0 364 -0.8 0 0.0 0 0.0 10 55
362 A 366 VAL V G G X TS+ 0 0 -59.1 -35.5 177.9 61.2 93.6 35.4 359 -2.4 365 -1.4 0 0.0 0 0.0 11 63
363 A 367 LEU L G G < TS+ 0 0 -75.2 0.3 169.8 57.0 98.1 59.4 360 -1.1 0 0.0 0 0.0 0 0.0 14 61
364 A 368 LEU L G G < TS+ 0 0 -98.4 -9.2 -177.6 98.4 89.8 67.4 361 -0.8 0 0.0 0 0.0 0 0.0 12 49
365 A 369 ALA A S g < TS- 0 0 -76.2 167.5 176.4 -90.1 85.1 108.4 362 -1.4 0 0.0 0 0.0 0 0.0 12 44
366 A 370 GLY G h > > T - 0 0 -70.3 161.0 177.2 -103.1 38.9 116.8 0 0.0 369 -1.5 0 0.0 370 -1.3 7 31
367 A 371 GLU E H H > 3 TS+ 0 0 -48.1 -45.7 179.4 61.3 117.5 23.0 0 0.0 371 -2.9 0 0.0 0 0.0 8 31
368 A 372 PRO P H H > 3 TS+ 0 0 -57.4 -35.9 178.5 48.2 104.1 26.0 0 0.0 372 -2.5 0 0.0 0 0.0 6 28
369 A 373 GLU E H H > < TS+ 0 0 -74.6 -29.8 176.8 54.9 108.7 31.1 366 -1.5 373 -2.3 0 0.0 0 0.0 11 42
370 A 374 LEU L H H X TS+ 0 0 -64.0 -35.8 -178.4 47.6 109.6 22.5 366 -1.3 374 -2.7 0 0.0 0 0.0 14 52
371 A 375 HIS H H H X TS+ 0 0 -69.3 -47.3 178.2 45.9 113.7 23.7 367 -2.9 375 -1.9 0 0.0 0 0.0 10 38
372 A 376 ALA A H H X TS+ 0 0 -62.9 -34.5 -178.1 54.2 111.6 35.7 368 -2.5 376 -1.9 0 0.0 0 0.0 10 37
373 A 377 THR T H H X TS+ 0 0 -66.8 -47.4 177.9 48.5 107.7 24.5 369 -2.3 377 -1.9 0 0.0 0 0.0 10 58
374 A 378 ALA A H H X TS+ 0 0 -68.1 -29.1 171.9 51.6 109.9 31.3 370 -2.7 378 -1.7 0 0.0 0 0.0 11 59
375 A 379 GLU E H H X TS+ 0 0 -67.9 -44.0 178.0 51.1 108.9 25.3 371 -1.9 379 -2.2 0 0.0 0 0.0 8 38
376 A 380 ILE I H H X TS+ 0 0 -56.5 -41.3 179.6 44.6 114.7 20.5 372 -1.9 380 -2.3 0 0.0 0 0.0 10 42
377 A 381 ILE I H H X TS+ 0 0 -70.9 -38.6 -175.9 55.2 108.8 36.2 373 -1.9 381 -2.0 0 0.0 0 0.0 9 57
378 A 382 ALA A H H X TS+ 0 0 -64.5 -44.7 179.1 45.2 111.5 25.6 374 -1.7 382 -1.6 0 0.0 0 0.0 10 40
379 A 383 ASP D H H X TS+ 0 0 -61.0 -52.8 -179.6 46.9 114.5 9.8 375 -2.2 383 -1.5 0 0.0 0 0.0 8 33
380 A 384 ALA A H H X TS+ 0 0 -60.4 -40.2 -176.8 53.9 109.3 29.5 376 -2.3 384 -0.5 0 0.0 0 0.0 11 37
381 A 385 VAL V H H < > TS+ 0 0 -69.5 -24.7 -179.3 57.1 102.8 25.4 377 -2.0 384 -1.1 0 0.0 0 0.0 9 48
382 A 386 ALA A H H < 3 TS+ 0 0 -71.4 -34.6 -177.9 42.8 112.7 25.5 378 -1.6 0 0.0 0 0.0 0 0.0 7 30
383 A 387 ARG R H H < 3 T 0 0 -88.0 -2.5 -176.7 999.9 999.9 61.0 379 -1.5 0 0.0 0 0.0 0 0.0 5 28
384 A 388 ALA A h < < T 0 0 -67.1 999.9 999.9 999.9 999.9 110.2 381 -1.1 0 0.0 380 -0.5 0 0.0 8 35
1b9hA.pdb
1B9H RIFAMYCIN BIOSYNTHESIS (RIFD GENE) MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SS HHHHHHHHHHHHTS BTTT SHHHHHHHHHHHHTT SEEEEES HHHHHHHHHHHTT TT EEEEESSS THHHHHHHHTT EEEE Kabs/Sand
chirality ------+-++-++++++++++++-+-+-+++-+++++++++++++-+-+---+---+++++++++++-++-++---+--++--+++++++++-+----- chirality
bends SS SSSSSSSSSSSSSS SSSS SSSSSSSSSSSSSS S S SSSSSSSSSSSS SS SSS SSSSSSSSSSS bends
turns TTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTT turns
5-turns >5555< >5555< >5555< 5-turns
3-turns >33< >>3<< >33< >>3<< >>3<< >33< >>33<< 3-turns
bridge-2 B ccc bridge-2
bridge-1 A AAAAA bbbbb bbbb bridge-1
sheets AAAAA BBBBB BBBB sheets
4-turns >>>>XXXXXX<<<< >444<>>>>XXXXXX<<<< >>>>XXXXX<<<< >>4>XX4<<< 4-turns
summary SS hHHHHHHHHHHHHht BTTTthHHHHHHHHHHHHhTtSEEEEEShHHHHHHHHHHHhTttTTeEEEEEeSSthHHHHHHHHhTtEEEE summary
sequence KAPEFPAWPQYDDAERNGLVRALEQGQWWRMGGDEVNSFEREFAAHHGAAHALAVTNGTHALELALQVMGVGPGTEVIVPAFTFISSSQAAQRLGAVTVP sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand E B TTT B HHHHHHH TTEEEE B GGG HHHHHHHHHHHT B EE TT TT EETTEEGGGSSS EEEE TTSSS SSS EEEEE TT Kabs/Sand
chirality ----++-+---++++++++-++++--------+---+++++++++++-+-----+++++++----+--+++-+------+-++-++--++-------+++ chirality
bends SSS SSSSSSS SS SSS SSSSSSSSSSS SS SS SSS SSSSSS SSSSS SSS SS bends
turns TTTTT TTTTTTTTTTTTT TTTTT TTTTTTTTTTTTTT TTTTTTT TTTTTTTTT TTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >>3<< >33X33< >33<>>3<< >33< >33X 3-turns
bridge-2 d e F FFFF FFFF bridge-2
bridge-1 b C C c*cc e d dd EE EE dd AAAAA bridge-1
sheets B BBBB AA CC CC AAAA AAAAA sheets
4-turns >444< >>>>X<<<< >>>>XXXXX<<<< > 4-turns
summary E BtTTTt BhHHHHHHHhtTeEEEEe BgGGGg hHHHHHHHHHHHht B EEeTTtTTeEETTEEeGGgSSeEEEEetTTtSS SSSeEEEEEtTTh summary
sequence VDVDAATYNLDPEAVAAAVTPRTKVIMPVHMAGLMADMDALAKISADTGVPLLQDAAHAHGARWQGKRVGELDSIATFSFQNGKLMTAGEGGAVVFPDGE sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHHHHHTBTT TT SS S B B BHHHHHHHHHHHTTHHHHHHHHHHHHHHHHHHHHTSTT EE TT B SEEEEE TT HHH Kabs/Sand
chirality +++++++++++--+--++++-+--+-+--++---++++++++++++++++++++++++++++++++++-++-------++-+---++--+---++--+++ chirality
bends SSSSSSSSSSSSSS SS SS S SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS SS S SS SSS bends
turns TTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTTTTTTT turns
5-turns >5555< 5-turns
3-turns 33< >33X33<>33< >>333< >33X33< >33< >33< 3-turns
bridge-2 HHHHH bridge-2
bridge-1 G G B A GG F GG bridge-1
sheets DD DDDDD sheets
4-turns >>>XXXX<<<< >>>>XXXXXX>>XXXXXXXXXXXXXX<<<< >>>> 4-turns
summary HHHHHHHHHHhBTTttTTtSS S B B hHHHHHHHHHHHhhHHHHHHHHHHHHHHHHHHHHhtTTtEEe tTTt B eEEEEEeTTthHHH summary
sequence TEKYETAFLRHSCGRPRDDRRYFHKIAGSNMRLNEFSASVLRAQLARLDEQIAVRDERWTLLSRLLGAIDGVVPQGGDVRADRNSHYMAMFRIPGLTEER sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand HHHHHHHHHHTT EEE GGGSHHHHHSS SS HHHHHHT HHHHHHHHHEEEEEGGGGGS HHHHHHHHHHHHHHHHH Kabs/Sand
chirality ++++++++++-+-+-------+++-+++++++--+--+++++++++++++++++-----+++++--++++++++++++++++ chirality
bends SSSSSSSSSSSS SSSSSSSSSSS SS SSSSSSS SSSSSSSSS SSSSSS SSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTT TTTTTTTTTTT TTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33X>3<< >>33<< >>3<< >>>X<<<>33< >33< 3-turns
bridge-2 III bridge-2
bridge-1 III HHHHH bridge-1
sheets DDD DDDDD sheets
4-turns XXXXXXX<<<< >>>4<<< >>>><<<<>>>>XXX<<<< >>>>XXXXXXXXXXX<<<< 4-turns
summary HHHHHHHHHHhTteEEEe gGGGhHHHHHhS SShHHHHHHhhHHHHHHHHHEEEEEeGGGGghHHHHHHHHHHHHHHHHHh summary
sequence RNALVDRLVEAGLPAFAAFRAIYRTDAFWELGAPDESVDAIARRCPNTDAISSDCVWLHHRVLLAGEPELHATAEIIADAVARA sequence
310 320 330 340 350 360 370 380