Secondary structure calculation program - copyright by David Keith Smith, 1989
1qh4A.pdb
1QH4 TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 380
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 PRO P 0 0 999.9 178.2 -177.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 7
2 A 3 PHE F + 0 0 -145.2 65.6 -176.6 147.4 999.9 132.5 0 0.0 0 0.0 0 0.0 0 0.0 3 14
3 A 4 SER S - 0 0 -114.2 157.9 179.8 -119.4 57.9 137.9 0 0.0 5 -1.2 0 0.0 0 0.0 4 17
4 A 5 ASN N h > > T + 0 0 -99.0 65.0 178.1 149.2 52.4 105.8 0 0.0 8 -1.4 0 0.0 7 -0.5 7 25
5 A 6 SER S H H > 3 T + 0 0 -59.8 -34.4 -175.8 62.4 64.0 33.8 3 -1.2 9 -1.8 0 0.0 0 0.0 6 21
6 A 7 HIS H H H > 3 TS+ 0 0 -71.6 -32.3 178.5 53.4 99.9 28.0 0 0.0 10 -2.1 0 0.0 0 0.0 6 23
7 A 8 ASN N H H > < TS+ 0 0 -67.7 -33.0 177.1 52.5 107.3 28.6 4 -0.5 11 -1.8 0 0.0 0 0.0 8 34
8 A 9 LEU L H H X TS+ 0 0 -67.5 -35.5 173.2 53.5 106.2 31.0 4 -1.4 12 -0.7 0 0.0 0 0.0 8 26
9 A 10 LEU L H H X > TS+ 0 0 -58.0 -47.9 178.8 49.4 109.2 20.2 5 -1.8 12 -1.2 0 0.0 13 -0.6 8 20
10 A 11 LYS K H H < > TS+ 0 0 -62.0 -33.5 179.8 59.2 103.6 31.9 6 -2.1 13 -1.0 0 0.0 0 0.0 9 29
11 A 12 MET M H H < 3 TS+ 0 0 -71.3 -15.8 174.9 60.8 97.6 46.1 7 -1.8 0 0.0 0 0.0 0 0.0 10 26
12 A 13 LYS K H H < < TS+ 0 0 -81.8 -18.3 167.1 71.8 96.9 50.7 9 -1.2 0 0.0 8 -0.7 0 0.0 6 18
13 A 14 TYR Y S h < < TS- 0 0 -81.6 158.3 177.7 -99.6 99.9 125.9 10 -1.0 0 0.0 9 -0.6 0 0.0 8 21
14 A 15 SER S h > T - 0 0 -75.4 166.2 176.6 -107.2 28.3 108.6 0 0.0 18 -1.6 0 0.0 0 0.0 8 22
15 A 16 VAL V H H > TS+ 0 0 -56.3 -47.9 -179.5 45.0 123.0 21.3 0 0.0 19 -1.8 0 0.0 0 0.0 10 28
16 A 17 ASP D H H 4 TS+ 0 0 -73.2 -20.8 173.4 62.3 105.1 42.8 0 0.0 0 0.0 0 0.0 0 0.0 6 25
17 A 18 ASP D H H 4 TS+ 0 0 -64.3 -38.8 -174.9 28.5 118.1 30.2 0 0.0 0 0.0 0 0.0 0 0.0 6 22
18 A 19 GLU E H H < TS+ 0 0 -99.5 -15.7 -175.5 116.7 89.3 51.1 14 -1.6 0 0.0 0 0.0 0 0.0 8 34
19 A 20 TYR Y S h < TS- 0 0 -58.0 129.3 -178.8 -114.3 70.6 108.9 15 -1.8 0 0.0 0 0.0 0 0.0 8 39
20 A 21 PRO P - 0 0 -67.6 153.1 176.9 -118.9 17.9 104.3 0 0.0 22 -1.0 0 0.0 0 0.0 5 42
21 A 22 ASP D + 0 0 -91.2 99.0 -178.1 162.2 43.3 143.0 0 0.0 0 0.0 0 0.0 0 0.0 5 31
22 A 23 LEU L t > T + 0 0 -108.3 24.2 -177.2 122.9 29.1 86.6 20 -1.0 25 -1.6 0 0.0 0 0.0 8 37
23 A 24 SER S T T 3 TS+ 0 0 -65.8 -14.2 176.7 35.6 82.0 52.2 0 0.0 0 0.0 0 0.0 0 0.0 4 26
24 A 25 VAL V T T 3 TS+ 0 0 -119.0 16.6 -169.9 124.6 94.1 73.4 0 0.0 0 0.0 0 0.0 0 0.0 5 25
25 A 26 HIS H t < T - 0 0 -93.3 140.4 179.9 -173.7 38.2 125.9 22 -1.6 0 0.0 0 0.0 0 0.0 10 34
26 A 27 ASN N + 0 0 -122.2 63.7 175.8 106.8 48.4 129.9 63 -4.6 70 -0.9 0 0.0 0 0.0 12 34
27 A 28 ASN N B h > a TS- 70 0 -142.3 163.4 -171.0 -110.7 76.5 160.8 0 0.0 31 -1.5 0 0.0 0 0.0 13 48
28 A 29 HIS H H H > TS+ 0 0 -62.7 -40.5 178.7 54.5 115.0 29.1 70 -2.5 32 -0.9 0 0.0 0 0.0 13 50
29 A 30 MET M H H > > TS+ 0 0 -55.5 -48.3 -174.8 50.3 107.7 21.3 71 -2.0 33 -2.8 0 0.0 32 -1.1 13 60
30 A 31 ALA A H H 4 3 TS+ 0 0 -66.1 -28.9 177.8 57.6 104.6 34.2 0 0.0 0 0.0 0 0.0 0 0.0 12 49
31 A 32 LYS K H H < 3 TS+ 0 0 -71.2 -22.4 -177.2 35.4 116.6 43.7 27 -1.5 0 0.0 0 0.0 0 0.0 7 42
32 A 33 VAL V H H < < TS+ 0 0 -100.2 -37.8 -175.8 97.1 91.7 38.2 29 -1.1 0 0.0 28 -0.9 0 0.0 9 46
33 A 34 LEU L h < T + 0 0 -63.5 137.3 175.6 173.2 46.7 107.3 29 -2.8 0 0.0 0 0.0 0 0.0 9 50
34 A 35 THR T h > T - 0 0 -134.2 160.1 178.3 -108.9 46.3 156.3 0 0.0 38 -2.4 0 0.0 0 0.0 6 36
35 A 36 LEU L H H > TS+ 0 0 -57.1 -40.2 -176.6 51.2 120.9 27.0 0 0.0 39 -2.5 0 0.0 0 0.0 9 30
36 A 37 ASP D H H > TS+ 0 0 -67.0 -42.7 178.0 46.8 110.0 22.7 0 0.0 40 -2.2 0 0.0 0 0.0 6 24
37 A 38 LEU L H H > TS+ 0 0 -63.8 -40.9 179.6 51.4 111.9 22.8 0 0.0 41 -2.2 0 0.0 0 0.0 10 36
38 A 39 TYR Y H H X TS+ 0 0 -62.2 -43.8 178.7 51.3 109.7 21.1 34 -2.4 42 -2.4 0 0.0 0 0.0 12 44
39 A 40 LYS K H H < TS+ 0 0 -57.4 -44.1 -175.3 45.3 112.2 26.0 35 -2.5 0 0.0 0 0.0 0 0.0 9 32
40 A 41 LYS K H H < TS+ 0 0 -68.9 -37.7 -168.6 30.4 124.7 28.7 36 -2.2 0 0.0 0 0.0 0 0.0 7 28
41 A 42 LEU L H H < > TS+ 0 0 -101.3 -19.8 -172.1 85.2 92.4 51.8 37 -2.2 44 -2.0 0 0.0 0 0.0 9 44
42 A 43 ARG R T h < 3 TS+ 0 0 -67.3 -13.5 178.8 58.2 88.1 49.8 38 -2.4 0 0.0 0 0.0 0 0.0 10 46
43 A 44 ASP D T T 3 TS+ 0 0 -92.6 1.4 -178.8 95.0 90.4 66.2 0 0.0 0 0.0 0 0.0 0 0.0 9 39
44 A 45 ARG R t < T - 0 0 -92.7 156.3 167.8 -179.2 48.2 123.3 41 -2.0 0 0.0 0 0.0 0 0.0 8 41
45 A 46 GLN Q - 0 0 -148.1 145.5 171.2 -121.8 24.9 166.7 0 0.0 0 0.0 0 0.0 0 0.0 10 43
46 A 47 THR T t > T - 0 0 -70.1 174.5 177.8 -91.0 44.2 101.4 50 -2.3 49 -2.2 0 0.0 0 0.0 10 37
47 A 48 SER S T T 3 TS+ 0 0 -66.2 -8.0 172.8 49.3 131.6 54.8 0 0.0 0 0.0 0 0.0 0 0.0 6 31
48 A 49 SER S T T 3 TS- 0 0 -106.9 4.4 -179.8 -101.9 125.2 73.1 0 0.0 0 0.0 0 0.0 0 0.0 7 38
49 A 50 GLY G t < T + 0 0 93.5 -0.9 -173.8 154.2 67.3 60.5 46 -2.2 0 0.0 0 0.0 0 0.0 7 39
50 A 51 PHE F - 0 0 -71.9 133.0 -176.3 -168.5 22.6 118.3 0 0.0 46 -2.3 0 0.0 0 0.0 13 50
51 A 52 THR T h > T - 0 0 -115.6 170.8 176.0 -103.0 38.2 130.1 0 0.0 55 -2.3 0 0.0 0 0.0 11 55
52 A 53 LEU L H H > TS+ 0 0 -61.3 -40.8 177.6 55.4 123.3 24.6 0 0.0 56 -2.3 0 0.0 0 0.0 12 62
53 A 54 ASP D H H > TS+ 0 0 -58.2 -38.3 179.0 50.0 108.5 24.3 0 0.0 57 -1.3 0 0.0 0 0.0 7 62
54 A 55 ASP D H H 4 TS+ 0 0 -64.9 -44.2 177.6 50.6 109.7 25.8 0 0.0 0 0.0 0 0.0 0 0.0 10 60
55 A 56 VAL V H H < TS+ 0 0 -57.5 -45.8 -167.2 35.2 119.1 25.4 51 -2.3 74 -1.7 0 0.0 0 0.0 12 71
56 A 57 ILE I H H X > TS+ 0 0 -94.3 -9.3 -170.4 100.5 84.7 57.5 52 -2.3 60 -1.4 0 0.0 59 -0.8 12 69
57 A 58 GLN Q H H X 3 TS+ 0 0 -52.8 -42.6 -178.8 50.7 82.8 30.7 53 -1.3 61 -2.5 0 0.0 0 0.0 12 51
58 A 59 THR T H H > 3 TS+ 0 0 -63.7 -34.8 177.5 51.0 110.5 28.2 0 0.0 62 -1.6 0 0.0 0 0.0 14 50
59 A 60 GLY G H H 4 < TS+ 0 0 -74.6 -22.5 172.1 50.1 109.4 44.3 72 -0.9 0 0.0 56 -0.8 0 0.0 14 54
60 A 61 VAL V H H < TS+ 0 0 -75.0 -44.2 -177.1 44.2 115.0 26.3 56 -1.4 0 0.0 0 0.0 0 0.0 13 44
61 A 62 ASP D H H < TS+ 0 0 -71.8 -26.7 -173.8 48.8 115.6 40.1 57 -2.5 0 0.0 0 0.0 0 0.0 7 37
62 A 63 ASN N h < T - 0 0 -120.5 89.5 -175.9 -179.3 58.4 149.8 58 -1.6 0 0.0 0 0.0 0 0.0 10 41
63 A 64 PRO P - 0 0 -62.5 -19.5 179.3 -144.7 38.3 44.5 0 0.0 26 -4.6 0 0.0 0 0.0 11 37
64 A 65 GLY G - 0 0 81.9 -177.4 177.6 -64.3 22.7 95.5 0 0.0 0 0.0 0 0.0 0 0.0 10 33
65 A 66 HIS H - 0 0 -105.6 149.4 -176.2 -119.2 40.0 147.4 68 -0.7 0 0.0 0 0.0 0 0.0 7 25
66 A 67 PRO P S S S+ 0 0 -62.5 -9.9 177.6 47.9 109.5 55.7 0 0.0 0 0.0 0 0.0 0 0.0 6 20
67 A 68 PHE F S S S+ 0 0 -91.5 -82.5 -174.8 41.4 106.4 29.2 0 0.0 0 0.0 0 0.0 0 0.0 4 14
68 A 69 ILE I S S S- 0 0 -80.2 129.5 178.9 -132.3 80.2 125.0 0 0.0 65 -0.7 0 0.0 0 0.0 6 24
69 A 70 MET M - 0 0 -80.7 134.2 171.4 -163.3 17.2 126.8 0 0.0 0 0.0 0 0.0 0 0.0 10 35
70 A 71 THR T B B a - 27 0 -104.9 159.8 -177.7 -125.7 24.6 140.1 26 -0.9 28 -2.5 0 0.0 0 0.0 8 48
71 A 72 VAL V - 0 0 -76.2 -42.0 176.2 -157.0 27.0 22.9 0 0.0 29 -2.0 0 0.0 0 0.0 13 55
72 A 73 GLY G + 0 0 75.0 19.1 177.0 71.3 58.7 48.9 0 0.0 59 -0.9 0 0.0 0 0.0 15 60
73 A 74 CYS C - 0 0 -157.9 159.4 177.3 -162.3 55.4 168.6 0 0.0 0 0.0 0 0.0 0 0.0 12 70
74 A 75 VAL V - 0 0 -140.5 156.4 167.1 -121.2 20.8 166.6 55 -1.7 0 0.0 0 0.0 0 0.0 13 68
75 A 76 ALA A - 0 0 -91.3 144.4 176.4 -166.5 13.6 138.9 281 -2.4 0 0.0 0 0.0 0 0.0 14 70
76 A 77 GLY G S S S- 0 0 -105.9 -9.6 179.6 -3.2 72.5 58.6 0 0.0 141 -1.9 0 0.0 0 0.0 15 64
77 A 78 ASP D S t > TS- 0 0 -165.8 175.7 -178.2 -87.0 85.5 160.5 0 0.0 80 -0.8 0 0.0 0 0.0 12 59
78 A 79 GLU E T T > TS+ 0 0 -63.5 -41.4 -178.0 57.7 122.5 24.4 0 0.0 81 -1.1 0 0.0 0 0.0 11 54
79 A 80 GLU E T h > > TS+ 0 0 -60.3 -23.4 -174.8 82.5 85.3 46.6 0 0.0 83 -3.1 0 0.0 82 -1.3 8 49
80 A 81 SER S H H > < TS+ 0 0 -55.8 -37.4 -177.0 56.5 84.8 29.7 77 -0.8 84 -2.2 0 0.0 0 0.0 12 56
81 A 82 TYR Y H H 4 < TS+ 0 0 -69.2 -23.9 177.2 34.3 117.6 40.5 78 -1.1 0 0.0 0 0.0 0 0.0 9 60
82 A 83 GLU E H H 4 X TS+ 0 0 -92.8 -46.6 -179.4 52.1 115.7 31.8 79 -1.3 85 -1.6 0 0.0 0 0.0 6 43
83 A 84 VAL V H H < 3 TS+ 0 0 -61.1 -32.9 175.9 29.6 125.4 31.5 79 -3.1 0 0.0 0 0.0 0 0.0 9 37
84 A 85 PHE F T h X > TS+ 0 0 -114.3 33.6 -176.4 130.3 79.2 95.6 80 -2.2 88 -2.5 0 0.0 87 -1.8 10 51
85 A 86 LYS K H H > < T + 0 0 -58.7 -30.0 -178.7 67.0 64.6 35.7 82 -1.6 89 -3.1 0 0.0 0 0.0 9 49
86 A 87 GLU E H H 4 3 TS+ 0 0 -64.8 -23.1 172.7 33.0 113.4 40.7 0 0.0 0 0.0 0 0.0 0 0.0 7 45
87 A 88 LEU L H H > < TS+ 0 0 -91.6 -54.1 -173.8 44.3 122.6 32.5 84 -1.8 91 -1.6 0 0.0 0 0.0 11 55
88 A 89 PHE F H H X TS+ 0 0 -66.9 -35.0 -176.6 61.4 104.7 30.6 84 -2.5 92 -3.1 0 0.0 0 0.0 10 62
89 A 90 ASP D H H X TS+ 0 0 -61.1 -52.0 179.0 40.8 108.9 19.4 85 -3.1 93 -2.7 0 0.0 0 0.0 10 53
90 A 91 PRO P H H > TS+ 0 0 -63.9 -33.1 178.6 52.4 116.1 26.3 0 0.0 94 -2.1 0 0.0 0 0.0 9 41
91 A 92 VAL V H H X TS+ 0 0 -63.9 -45.3 -178.6 45.8 111.9 19.1 87 -1.6 95 -2.8 0 0.0 0 0.0 13 49
92 A 93 ILE I H H X TS+ 0 0 -63.5 -41.5 179.7 53.2 110.5 22.7 88 -3.1 96 -2.4 0 0.0 0 0.0 12 59
93 A 94 GLU E H H < >TS+ 0 0 -60.4 -43.1 -176.9 41.2 114.5 22.4 89 -2.7 98 -3.2 0 0.0 99 -0.6 12 42
94 A 95 ASP D H H < >5TS+ 0 0 -73.3 -41.4 -177.4 46.5 117.8 23.8 90 -2.1 97 -0.8 0 0.0 0 0.0 10 40
95 A 96 ARG R H H < 35TS+ 0 0 -70.7 -31.4 -172.4 45.2 115.9 36.0 91 -2.8 0 0.0 0 0.0 0 0.0 10 41
96 A 97 HIS H T h < 35TS- 0 0 -114.2 41.9 174.1 -94.9 118.6 99.2 92 -2.4 0 0.0 0 0.0 0 0.0 11 44
97 A 98 GLY G T T <5TS- 0 0 58.7 37.6 176.3 -35.9 90.0 36.4 94 -0.8 0 0.0 0 0.0 0 0.0 6 34
98 A 99 GLY G S t T - 0 0 -90.0 156.6 -179.0 -111.9 20.9 115.2 0 0.0 103 -1.9 0 0.0 0 0.0 8 31
101 A 102 PRO P T T 3 TS+ 0 0 -58.5 -20.1 -177.7 49.3 118.8 42.1 0 0.0 0 0.0 0 0.0 0 0.0 7 34
102 A 103 THR T T T 3 TS+ 0 0 -98.1 -2.2 -176.2 110.9 86.7 64.1 0 0.0 0 0.0 0 0.0 0 0.0 5 27
103 A 104 ASP D t < T - 0 0 -79.0 156.8 177.9 -136.1 59.4 114.1 100 -1.9 0 0.0 0 0.0 0 0.0 8 28
104 A 105 GLU E - 0 0 -111.0 139.7 177.9 -144.6 6.8 152.0 0 0.0 0 0.0 0 0.0 0 0.0 8 31
105 A 106 HIS H - 0 0 -101.4 127.8 178.3 -147.6 14.5 155.2 274 -2.3 0 0.0 0 0.0 0 0.0 13 41
106 A 107 LYS K - 0 0 -102.6 132.0 175.1 -151.5 4.0 151.0 0 0.0 0 0.0 0 0.0 0 0.0 10 33
107 A 108 THR T + 0 0 -92.3 136.2 174.1 177.3 15.8 142.8 0 0.0 0 0.0 0 0.0 0 0.0 10 44
108 A 109 ASP D + 0 0 -145.2 102.7 -179.6 160.7 13.9 144.8 0 0.0 346 -1.0 0 0.0 0 0.0 7 40
109 A 110 LEU L + 0 0 -113.1 36.4 174.2 119.1 36.9 101.3 0 0.0 111 -0.8 0 0.0 0 0.0 7 49
110 A 111 ASN N g > T - 0 0 -102.1 98.8 -178.8 -164.6 46.6 153.8 0 0.0 113 -2.3 0 0.0 0 0.0 9 34
111 A 112 ALA A G G > TS+ 0 0 -57.3 -25.3 178.9 73.5 82.4 45.5 109 -0.8 114 -1.8 0 0.0 0 0.0 10 39
112 A 113 ASP D G G 3 TS+ 0 0 -64.1 -18.3 178.2 65.1 86.8 45.4 0 0.0 0 0.0 0 0.0 0 0.0 6 30
113 A 114 ASN N G G < TS+ 0 0 -82.0 -10.7 171.4 97.0 79.2 49.1 110 -2.3 0 0.0 0 0.0 0 0.0 6 33
114 A 115 LEU L S g < TS- 0 0 -76.3 129.7 -179.7 -143.3 71.3 129.5 111 -1.8 116 -0.6 0 0.0 0 0.0 12 39
115 A 116 GLN Q - 0 0 -97.5 120.8 -178.6 -33.1 57.0 147.0 0 0.0 0 0.0 0 0.0 0 0.0 6 33
116 A 117 GLY G S S S+ 0 0 68.0 -156.5 177.2 132.5 71.5 105.9 114 -0.6 0 0.0 0 0.0 0 0.0 7 32
117 A 118 GLY G + 0 0 89.6 10.5 -178.2 113.5 40.4 55.0 0 0.0 246 -2.0 0 0.0 245 -1.0 13 49
118 A 119 ASP D S S S+ 0 0 -91.1 -9.9 -179.7 31.6 81.6 52.9 0 0.0 0 0.0 0 0.0 0 0.0 9 43
119 A 120 ASP D + 0 0 -146.3 61.8 171.4 168.1 62.0 107.5 0 0.0 0 0.0 0 0.0 0 0.0 9 40
120 A 121 LEU L - 0 0 -64.7 134.5 -172.5 -83.1 65.2 126.4 243 -2.1 0 0.0 0 0.0 0 0.0 14 50
121 A 122 ASP D t > > T - 0 0 -50.3 111.9 -176.3 -158.2 39.5 97.7 0 0.0 125 -3.2 0 0.0 124 -2.4 10 37
122 A 123 PRO P T T 4 3 TS+ 0 0 -73.3 -4.2 173.5 72.7 89.9 52.6 0 0.0 0 0.0 0 0.0 0 0.0 9 36
123 A 124 ASN N T T 4 3 TS+ 0 0 -74.8 -14.5 -178.5 20.0 117.9 51.3 0 0.0 0 0.0 0 0.0 0 0.0 5 35
124 A 125 TYR Y T e 4 < TS+ 0 0 -117.8 -51.9 -179.9 67.6 115.1 47.5 121 -2.4 297 -2.4 0 0.0 126 -0.8 10 52
125 A 126 VAL V E E T - 270 0 -94.5 123.6 179.8 -119.4 29.3 143.6 0 0.0 139 -1.2 0 0.0 0 0.0 11 61
137 A 138 ARG R T T 3 TS+ 0 0 -61.3 136.5 -179.1 38.4 94.9 109.7 269 -2.7 0 0.0 135 -0.6 0 0.0 9 46
138 A 139 GLY G T T 3 TS+ 0 0 101.2 -0.6 177.4 86.7 99.6 69.3 0 0.0 0 0.0 0 0.0 0 0.0 4 42
139 A 140 PHE F S t < TS- 0 0 -130.0 144.8 175.0 -111.5 78.6 167.8 136 -1.2 0 0.0 0 0.0 0 0.0 9 50
140 A 141 CYS C - 0 0 -68.4 158.3 -178.9 -103.7 39.2 108.9 0 0.0 0 0.0 0 0.0 0 0.0 12 56
141 A 142 LEU L t > > T - 0 0 -81.2 163.1 -174.6 -87.1 43.0 108.0 76 -1.9 145 -2.5 0 0.0 144 -2.0 15 66
142 A 143 PRO P T T 4 3 TS+ 0 0 -49.0 -33.5 177.2 60.4 121.4 43.9 0 0.0 0 0.0 0 0.0 0 0.0 15 65
143 A 144 PRO P T T 4 3 TS+ 0 0 -57.5 -33.0 -167.8 17.4 125.8 31.5 0 0.0 0 0.0 0 0.0 0 0.0 12 59
144 A 145 HIS H T T 4 < TS+ 0 0 -114.1 -26.0 -169.0 122.7 89.3 48.2 141 -2.0 0 0.0 0 0.0 0 0.0 11 57
145 A 146 CYS C t < T - 0 0 -58.5 141.2 178.1 -128.3 54.6 94.5 141 -2.5 0 0.0 0 0.0 0 0.0 12 54
146 A 147 SER S h > T - 0 0 -79.4 164.4 172.9 -105.8 26.1 111.0 0 0.0 150 -2.8 0 0.0 0 0.0 7 37
147 A 148 ARG R H H > TS+ 0 0 -51.3 -44.3 -179.2 52.6 123.7 26.6 0 0.0 151 -2.3 0 0.0 0 0.0 9 30
148 A 149 GLY G H H > TS+ 0 0 -62.8 -44.5 179.0 46.7 109.7 25.5 0 0.0 152 -2.1 0 0.0 0 0.0 7 28
149 A 150 GLU E H H > TS+ 0 0 -61.6 -45.3 -177.3 51.0 112.4 20.5 0 0.0 153 -2.5 0 0.0 0 0.0 10 38
150 A 151 ARG R H H X TS+ 0 0 -59.9 -43.6 177.9 48.0 110.6 24.5 146 -2.8 154 -2.3 0 0.0 0 0.0 11 48
151 A 152 ARG R H H X TS+ 0 0 -64.4 -38.0 -179.8 52.9 110.0 30.8 147 -2.3 155 -2.6 0 0.0 0 0.0 10 40
152 A 153 ALA A H H X TS+ 0 0 -66.6 -40.4 176.2 49.5 108.8 24.2 148 -2.1 156 -2.5 0 0.0 0 0.0 8 37
153 A 154 ILE I H H X TS+ 0 0 -59.5 -45.4 -179.8 50.2 111.1 19.9 149 -2.5 157 -2.3 0 0.0 0 0.0 12 56
154 A 155 GLU E H H X TS+ 0 0 -57.7 -49.2 -176.2 47.7 111.9 19.9 150 -2.3 158 -2.8 0 0.0 0 0.0 12 54
155 A 156 LYS K H H X TS+ 0 0 -61.1 -47.3 -175.1 44.6 113.7 18.9 151 -2.6 159 -2.1 0 0.0 0 0.0 8 40
156 A 157 LEU L H H X TS+ 0 0 -68.4 -33.0 -176.9 50.3 115.4 25.6 152 -2.5 160 -2.1 0 0.0 0 0.0 9 47
157 A 158 SER S H H X TS+ 0 0 -71.4 -44.0 179.5 48.2 109.8 26.2 153 -2.3 161 -2.9 0 0.0 0 0.0 9 60
158 A 159 VAL V H H X TS+ 0 0 -62.4 -40.9 178.0 52.3 111.2 22.6 154 -2.8 162 -2.1 0 0.0 0 0.0 10 47
159 A 160 GLU E H H < TS+ 0 0 -60.3 -51.1 178.7 44.4 112.2 16.4 155 -2.1 0 0.0 0 0.0 0 0.0 8 41
160 A 161 ALA A H H < > TS+ 0 0 -57.9 -50.3 -178.2 49.1 114.1 20.2 156 -2.1 163 -1.7 0 0.0 0 0.0 11 48
161 A 162 LEU L H H < > TS+ 0 0 -61.6 -32.5 -179.6 60.9 103.6 33.5 157 -2.9 164 -1.3 0 0.0 0 0.0 10 52
162 A 163 GLY G T h < 3 TS+ 0 0 -70.1 -12.5 180.0 60.1 97.9 49.9 158 -2.1 0 0.0 0 0.0 0 0.0 10 40
163 A 164 SER S T G < TS+ 0 0 -92.5 -9.5 175.9 105.0 80.9 59.8 160 -1.7 0 0.0 0 0.0 0 0.0 8 34
164 A 165 LEU L g < T - 0 0 -70.1 139.0 179.0 -177.5 52.7 118.1 161 -1.3 0 0.0 0 0.0 0 0.0 11 40
165 A 166 GLY G g > T + 0 0 -129.8 -177.5 176.5 18.2 36.3 135.5 0 0.0 168 -2.2 0 0.0 0 0.0 8 30
166 A 167 GLY G G G > TS+ 0 0 60.4 -126.9 -179.8 5.2 129.1 111.6 0 0.0 169 -1.8 0 0.0 0 0.0 5 22
167 A 168 ASP D G G 3 TS+ 0 0 -59.3 -22.6 -175.1 48.6 139.8 45.1 0 0.0 0 0.0 0 0.0 0 0.0 6 33
168 A 169 LEU L G G < TS+ 0 0 -106.3 7.1 174.0 127.8 75.5 71.5 165 -2.2 0 0.0 0 0.0 0 0.0 10 43
169 A 170 LYS K e < T + 0 0 -58.8 137.5 178.0 144.7 38.8 114.2 166 -1.8 220 -1.9 0 0.0 0 0.0 11 33
170 A 171 GLY G E E AC - 219 0 -150.8 -155.9 180.0 -107.5 41.1 139.3 0 0.0 0 0.0 0 0.0 0 0.0 12 38
171 A 172 LYS K E E AC - 218 0 -150.1 148.7 178.1 -125.3 20.3 176.7 218 -2.0 218 -2.1 0 0.0 0 0.0 9 39
172 A 173 TYR Y E E AC - 217 0 -99.0 138.5 178.4 -168.5 16.5 147.6 0 0.0 0 0.0 0 0.0 0 0.0 9 48
173 A 174 TYR Y E E AC - 216 0 -125.7 99.9 175.7 -152.6 11.3 163.1 216 -2.9 216 -2.7 0 0.0 0 0.0 9 47
174 A 175 ALA A E E AC > T - 215 0 -71.3 141.1 179.2 -133.2 16.1 122.5 0 0.0 177 -1.3 0 0.0 0 0.0 10 48
175 A 176 LEU L G e > TS+ 0 0 -61.6 -37.1 -174.6 66.9 99.2 28.6 214 -2.7 178 -1.1 0 0.0 0 0.0 11 43
176 A 177 ARG R G G 3 TS+ 0 0 -63.6 -15.5 178.8 25.6 115.1 49.6 0 0.0 0 0.0 0 0.0 0 0.0 9 31
177 A 178 ASN N G G < TS+ 0 0 -138.5 22.3 171.4 140.6 79.6 75.2 174 -1.3 0 0.0 0 0.0 0 0.0 6 23
178 A 179 MET M g < T - 0 0 -59.1 121.3 173.6 -129.7 51.0 120.6 175 -1.1 0 0.0 0 0.0 0 0.0 9 30
179 A 180 THR T h > T - 0 0 -66.7 152.0 -179.3 -112.0 23.2 110.7 0 0.0 183 -2.2 0 0.0 0 0.0 6 18
180 A 181 ASP D H H > TS+ 0 0 -57.4 -42.1 178.0 53.7 118.2 28.5 0 0.0 184 -2.9 0 0.0 0 0.0 6 17
181 A 182 ALA A H H > TS+ 0 0 -59.5 -40.1 179.5 51.7 107.7 26.1 0 0.0 185 -2.5 0 0.0 0 0.0 6 18
182 A 183 GLU E H H > TS+ 0 0 -62.7 -42.5 -175.2 46.1 111.5 20.6 0 0.0 186 -2.0 0 0.0 0 0.0 8 29
183 A 184 GLN Q H H X TS+ 0 0 -73.3 -34.3 176.4 53.0 109.8 25.8 179 -2.2 187 -1.6 0 0.0 0 0.0 10 30
184 A 185 GLN Q H H X TS+ 0 0 -61.3 -41.7 176.9 47.8 111.2 23.6 180 -2.9 188 -3.0 0 0.0 0 0.0 8 20
185 A 186 GLN Q H H X TS+ 0 0 -67.3 -33.1 175.1 51.1 109.9 36.0 181 -2.5 189 -1.2 0 0.0 0 0.0 8 23
186 A 187 LEU L H H < >TS+ 0 0 -73.2 -22.3 175.8 49.0 111.6 40.2 182 -2.0 191 -2.3 0 0.0 192 -1.4 10 35
187 A 188 ILE I H H < >5TS+ 0 0 -72.2 -48.1 178.5 57.4 105.8 18.5 183 -1.6 190 -1.9 0 0.0 0 0.0 9 24
188 A 189 ASP D H H < 35TS+ 0 0 -47.8 -32.7 -179.2 41.4 112.9 39.3 184 -3.0 0 0.0 0 0.0 0 0.0 7 18
189 A 190 ASP D T h < 35TS- 0 0 -99.1 -5.0 -173.2 -117.2 107.3 57.5 185 -1.2 0 0.0 0 0.0 0 0.0 7 37
190 A 191 HIS H T T <5TS+ 0 0 65.8 37.7 178.7 115.1 84.5 26.7 187 -1.9 0 0.0 0 0.0 0 0.0 6 39
191 A 192 PHE F t > T - 0 0 -63.1 126.4 178.0 -145.3 59.7 115.0 0 0.0 202 -3.0 0 0.0 201 -0.6 6 28
199 A 200 PRO P H H > 3 TS+ 0 0 -63.8 -22.9 177.1 62.9 100.0 37.3 0 0.0 203 -2.0 0 0.0 0 0.0 7 32
200 A 201 LEU L H H 4 3 TS+ 0 0 -64.2 -41.0 179.1 36.1 111.8 27.7 0 0.0 0 0.0 0 0.0 0 0.0 10 46
201 A 202 LEU L H H 4 X>TS+ 0 0 -77.3 -49.2 -176.1 53.2 115.4 22.8 198 -0.6 204 -1.5 0 0.0 206 -1.0 12 47
202 A 203 LEU L H H < >5TS+ 0 0 -58.6 -37.4 -177.7 58.0 102.8 30.3 198 -3.0 205 -1.8 0 0.0 0 0.0 11 39
203 A 204 ALA A T h < 35TS+ 0 0 -66.3 -19.2 178.9 60.1 99.9 46.4 199 -2.0 0 0.0 0 0.0 0 0.0 10 38
204 A 205 SER S T T <5TS- 0 0 -84.2 -7.0 -178.5 -118.9 111.6 62.0 201 -1.5 0 0.0 0 0.0 0 0.0 11 52
205 A 206 GLY G T T X5TS+ 0 0 83.5 6.4 -175.3 130.2 74.0 59.0 202 -1.8 208 -1.3 0 0.0 0 0.0 10 49
206 A 207 MET M T T 3 TS+ 0 0 -90.1 6.4 179.4 134.8 72.5 68.6 0 0.0 210 -1.5 0 0.0 0 0.0 11 41
208 A 209 ARG R T T < TS+ 0 0 -54.3 146.3 173.2 8.9 71.6 102.7 205 -1.3 0 0.0 0 0.0 0 0.0 5 38
209 A 210 ASP D T T > TS- 0 0 64.3 13.4 -174.6 -148.6 96.4 58.1 0 0.0 212 -2.6 0 0.0 0 0.0 6 33
210 A 211 TRP W T T < TS+ 0 0 -57.8 134.7 4.7 14.5 71.6 106.3 207 -1.5 0 0.0 0 0.0 0 0.0 7 41
211 A 212 PRO P T T > TS+ 0 0 -101.0 22.0 -175.5 120.8 91.6 152.7 0 0.0 214 -2.2 0 0.0 0 0.0 8 39
212 A 213 ASP D T T < TS- 0 0 -52.5 124.5 172.8 -3.3 91.1 104.2 209 -2.6 0 0.0 0 0.0 0 0.0 9 38
213 A 214 ALA A T T 3 TS+ 0 0 68.6 17.7 167.6 123.9 101.8 54.9 0 0.0 0 0.0 0 0.0 0 0.0 13 47
214 A 215 ARG R e < T + 0 0 -99.2 146.1 176.7 134.7 30.6 143.3 211 -2.2 175 -2.7 0 0.0 0 0.0 14 53
215 A 216 GLY G E E ACD - 174 228 -172.2 179.5 -179.3 -110.1 43.6 173.2 228 -1.5 228 -2.8 0 0.0 0 0.0 12 56
216 A 217 ILE I E E ACD - 173 227 -130.8 137.8 178.1 -166.9 17.5 170.9 173 -2.7 173 -2.9 0 0.0 0 0.0 13 63
217 A 218 TRP W E E ACD + 172 226 -118.2 140.9 172.0 166.8 15.7 161.4 226 -2.9 226 -2.7 0 0.0 0 0.0 14 61
218 A 219 HIS H E E ACD - 171 225 -153.8 150.5 177.8 -116.0 33.5 174.3 171 -2.1 171 -2.0 0 0.0 0 0.0 12 58
219 A 220 ASN N E E AC > T - 170 0 -72.2 171.7 -178.8 -104.3 39.9 101.8 224 -2.2 222 -1.1 0 0.0 0 0.0 13 43
220 A 221 ASP D T e 3 TS+ 0 0 -68.1 -33.6 -178.8 62.0 116.8 25.2 169 -1.9 0 0.0 0 0.0 0 0.0 9 32
221 A 222 ASN N T T 3 TS- 0 0 -68.0 -9.5 -177.5 -127.2 103.1 53.8 0 0.0 0 0.0 0 0.0 0 0.0 6 33
222 A 223 LYS K S t < TS+ 0 0 61.3 41.6 175.8 104.2 84.7 19.0 219 -1.1 0 0.0 0 0.0 0 0.0 8 44
223 A 224 THR T S e S+ 0 0 -127.2 -12.8 178.9 50.7 70.2 61.3 0 0.0 239 -2.1 0 0.0 0 0.0 11 51
224 A 225 PHE F E E A E + 0 238 -132.3 117.4 -175.2 175.7 67.9 170.3 0 0.0 219 -2.2 0 0.0 0 0.0 15 59
225 A 226 LEU L E E ADE - 218 237 -127.0 139.3 173.7 -168.8 13.3 163.6 237 -3.7 237 -3.4 0 0.0 0 0.0 13 62
226 A 227 VAL V E E ADE - 217 236 -131.2 126.4 175.8 -157.7 7.5 170.0 217 -2.7 217 -2.9 0 0.0 0 0.0 11 71
227 A 228 TRP W E E ADE - 216 235 -99.9 133.5 -176.1 -147.8 16.2 149.1 235 -2.8 235 -1.9 0 0.0 229 -0.5 13 66
228 A 229 ILE I E E ADE - 215 234 -113.3 124.2 174.0 -11.4 65.1 154.5 215 -2.8 215 -1.5 0 0.0 0 0.0 15 64
229 A 230 ASN N S e S+ 0 0 67.5 28.6 176.0 118.2 94.1 46.6 233 -2.6 0 0.0 227 -0.5 0 0.0 14 64
230 A 231 GLU E S S S- 0 0 -87.9 -110.1 -179.0 -23.6 93.7 46.8 232 -0.8 0 0.0 0 0.0 0 0.0 10 64
231 A 232 GLU E S S S+ 0 0 -77.0 -24.8 174.1 10.9 141.1 37.1 0 0.0 0 0.0 0 0.0 0 0.0 8 65
232 A 233 ASP D S S S- 0 0 -137.4 172.4 -179.2 -92.4 94.9 150.3 0 0.0 230 -0.8 0 0.0 0 0.0 14 69
233 A 234 HIS H S e S+ 0 0 -54.0 -47.9 178.0 10.5 110.1 21.5 0 0.0 229 -2.6 0 0.0 0 0.0 14 75
234 A 235 LEU L E E ABE - 134 228 -132.7 142.5 168.9 -168.8 57.8 172.3 134 -2.2 134 -2.3 0 0.0 0 0.0 12 73
235 A 236 ARG R E E ABE - 133 227 -126.8 121.7 -173.4 -158.7 18.8 174.6 227 -1.9 227 -2.8 0 0.0 0 0.0 14 61
236 A 237 VAL V E E ABE - 132 226 -111.8 127.0 -174.0 -174.6 10.4 158.6 132 -2.1 132 -2.2 0 0.0 0 0.0 14 67
237 A 238 ILE I E E ABE - 131 225 -132.1 130.3 176.7 -172.6 15.1 168.7 225 -3.4 225 -3.7 0 0.0 0 0.0 13 64
238 A 239 SER S E E ABE + 130 224 -117.9 126.9 -173.1 167.9 22.6 171.5 130 -2.4 130 -2.6 0 0.0 0 0.0 14 62
239 A 240 MET M E E AB + 129 0 -148.7 144.9 176.8 177.5 14.2 173.2 223 -2.1 0 0.0 0 0.0 0 0.0 12 58
240 A 241 GLN Q E E AB - 128 0 -143.5 147.0 172.2 -111.7 34.8 172.6 128 -2.2 128 -2.4 0 0.0 0 0.0 12 48
241 A 242 LYS K E E AB S+ 127 0 -66.5 149.5 175.5 19.6 88.1 120.7 0 0.0 0 0.0 0 0.0 0 0.0 7 44
242 A 243 GLY G S e S- 0 0 90.7 -170.9 -173.0 -60.6 104.5 110.7 126 -3.2 0 0.0 0 0.0 0 0.0 11 40
243 A 244 GLY G S S S+ 0 0 -112.3 19.5 180.0 120.2 78.9 82.3 0 0.0 120 -2.1 0 0.0 245 -1.9 16 48
244 A 245 ASN N h > T + 0 0 -87.0 76.0 -179.5 160.3 26.4 123.5 0 0.0 248 -1.7 0 0.0 0 0.0 12 46
245 A 246 MET M H H > T + 0 0 -64.1 -29.7 179.8 62.8 69.6 40.4 243 -1.9 249 -3.1 117 -1.0 0 0.0 14 62
246 A 247 LYS K H H > TS+ 0 0 -64.1 -45.6 175.2 45.6 105.0 19.7 117 -2.0 250 -2.4 0 0.0 0 0.0 11 52
247 A 248 GLU E H H > TS+ 0 0 -59.4 -44.4 -179.3 52.1 112.6 26.9 0 0.0 251 -2.1 0 0.0 0 0.0 8 49
248 A 249 VAL V H H X TS+ 0 0 -61.1 -46.9 179.8 43.4 112.6 22.3 244 -1.7 252 -1.9 0 0.0 0 0.0 14 61
249 A 250 PHE F H H X TS+ 0 0 -69.3 -34.6 178.3 56.4 110.0 29.1 245 -3.1 253 -2.9 0 0.0 0 0.0 13 62
250 A 251 THR T H H X TS+ 0 0 -61.3 -44.9 178.6 44.5 110.5 18.2 246 -2.4 254 -2.4 0 0.0 0 0.0 11 49
251 A 252 ARG R H H X TS+ 0 0 -64.5 -39.0 179.1 54.6 111.5 23.7 247 -2.1 255 -2.3 0 0.0 0 0.0 10 54
252 A 253 PHE F H H X TS+ 0 0 -58.4 -51.1 -179.6 45.8 110.7 17.1 248 -1.9 256 -2.5 0 0.0 0 0.0 13 60
253 A 254 CYS C H H X TS+ 0 0 -63.4 -46.2 -176.8 44.1 114.5 25.4 249 -2.9 257 -2.2 0 0.0 0 0.0 11 53
254 A 255 THR T H H X TS+ 0 0 -72.6 -30.2 177.1 54.5 112.2 29.7 250 -2.4 258 -2.7 0 0.0 0 0.0 8 46
255 A 256 GLY G H H X TS+ 0 0 -62.2 -50.2 178.8 44.8 111.2 13.9 251 -2.3 259 -2.8 0 0.0 0 0.0 10 54
256 A 257 LEU L H H X TS+ 0 0 -60.0 -42.0 178.7 49.6 114.2 21.2 252 -2.5 260 -2.7 0 0.0 0 0.0 9 64
257 A 258 THR T H H X TS+ 0 0 -63.1 -43.4 -178.6 46.7 112.9 21.5 253 -2.2 261 -2.4 0 0.0 0 0.0 8 43
258 A 259 GLN Q H H X TS+ 0 0 -69.1 -38.4 179.5 48.4 113.2 29.4 254 -2.7 262 -1.8 0 0.0 0 0.0 9 43
259 A 260 ILE I H H X TS+ 0 0 -68.3 -42.1 177.8 49.8 111.8 19.4 255 -2.8 263 -2.5 0 0.0 0 0.0 11 58
260 A 261 GLU E H H X TS+ 0 0 -59.9 -48.5 176.0 50.6 109.5 20.8 256 -2.7 264 -2.7 0 0.0 0 0.0 10 43
261 A 262 THR T H H X TS+ 0 0 -54.2 -43.4 -178.2 49.3 111.1 27.2 257 -2.4 265 -1.8 0 0.0 0 0.0 8 29
262 A 263 LEU L H H X TS+ 0 0 -68.4 -39.6 175.2 49.7 110.7 25.1 258 -1.8 266 -0.5 0 0.0 0 0.0 10 30
263 A 264 PHE F H H < >>TS+ 0 0 -63.0 -43.6 177.8 53.8 108.1 23.3 259 -2.5 268 -2.7 0 0.0 266 -1.5 12 37
264 A 265 LYS K H H < >5TS+ 0 0 -59.0 -36.4 -179.5 62.7 99.1 25.2 260 -2.7 267 -2.1 0 0.0 0 0.0 9 26
265 A 266 SER S H H < 35TS+ 0 0 -63.2 -16.7 179.1 42.2 108.8 43.3 261 -1.8 0 0.0 0 0.0 0 0.0 7 22
266 A 267 LYS K T h < <5TS- 0 0 -113.5 16.8 178.2 -103.9 125.6 81.6 263 -1.5 0 0.0 262 -0.5 0 0.0 6 26
267 A 268 ASN N T T <5TS+ 0 0 62.3 34.8 168.9 127.2 80.3 42.6 264 -2.1 0 0.0 0 0.0 0 0.0 6 22
268 A 269 TYR Y t BF T - 277 0 -149.6 160.6 -176.7 -108.0 42.3 165.0 277 -1.4 277 -2.1 0 0.0 0 0.0 8 37
274 A 275 PRO P T T 4 TS+ 0 0 -68.8 -8.6 178.2 47.2 113.9 50.3 0 0.0 105 -2.3 0 0.0 0 0.0 8 30
275 A 276 HIS H T T 4 TS+ 0 0 -96.8 -45.4 -176.5 23.5 125.1 26.2 0 0.0 0 0.0 0 0.0 0 0.0 9 41
276 A 277 LEU L T T 4 TS- 0 0 -99.1 -4.6 -173.4 -151.7 89.3 61.1 0 0.0 287 -2.3 0 0.0 0 0.0 12 59
277 A 278 GLY G E E TS- 0 0 -96.5 124.6 177.9 -140.8 74.9 145.0 0 0.0 285 -2.6 0 0.0 0 0.0 10 74
283 A 284 PRO P G G > TS+ 0 0 -52.1 -25.6 178.9 69.6 100.7 38.7 0 0.0 286 -1.2 0 0.0 0 0.0 13 75
284 A 285 SER S G G 3 TS+ 0 0 -64.2 -21.4 -174.2 50.8 98.9 42.2 0 0.0 0 0.0 0 0.0 0 0.0 9 57
285 A 286 ASN N G G < TS+ 0 0 -103.5 10.4 -177.0 119.9 82.6 73.5 282 -2.6 0 0.0 0 0.0 0 0.0 12 62
286 A 287 LEU L g X T + 0 0 -73.1 175.7 -179.0 30.6 58.6 92.5 283 -1.2 289 -1.2 0 0.0 288 -1.2 14 68
287 A 288 GLY G B B cD3 TS- 277 278 84.7 -95.9 173.8 -4.4 139.8 134.6 276 -2.3 278 -2.8 278 -0.7 0 0.0 16 58
288 A 289 THR T T T 3 TS- 0 0 -97.5 -25.2 -171.1 -151.1 73.9 52.9 340 -2.1 0 0.0 286 -1.2 0 0.0 14 62
289 A 290 GLY G t < T + 0 0 53.6 23.0 -167.5 153.8 49.3 42.5 286 -1.2 0 0.0 0 0.0 0 0.0 13 62
290 A 291 LEU L + 0 0 -101.2 135.4 174.3 177.3 34.6 138.2 0 0.0 0 0.0 0 0.0 0 0.0 12 67
291 A 292 ARG R E E AA - 131 0 -129.8 107.0 177.2 -178.9 7.9 164.3 131 -2.0 131 -1.7 0 0.0 0 0.0 11 55
292 A 293 ALA A E E AA + 130 0 -104.7 131.3 -178.6 151.0 22.4 154.1 0 0.0 337 -1.4 0 0.0 0 0.0 13 72
293 A 294 GLY G E E AAG - 129 336 -156.9 170.0 174.9 -137.0 35.3 169.4 129 -3.0 129 -2.5 0 0.0 0 0.0 12 68
294 A 295 VAL V E E AAG - 128 335 -127.2 151.8 164.6 -133.1 18.8 159.0 335 -2.1 335 -2.4 0 0.0 296 -0.6 14 67
295 A 296 HIS H E E AAG + 127 334 -94.2 111.6 -172.0 177.0 47.3 164.0 127 -2.0 126 -3.3 0 0.0 127 -1.2 13 59
296 A 297 ILE I E E AAG - 125 333 -135.1 141.0 178.2 -127.9 36.5 166.7 333 -2.9 333 -2.7 294 -0.6 298 -0.8 12 62
297 A 298 LYS K E E A G + 0 332 -87.1 110.5 178.1 153.0 39.9 143.1 124 -2.4 0 0.0 0 0.0 0 0.0 12 54
298 A 299 LEU L h > T + 0 0 -132.0 57.2 -175.1 156.1 3.2 118.9 331 -3.1 302 -2.5 296 -0.8 0 0.0 12 56
299 A 300 PRO P H H > TS+ 0 0 -55.7 -46.0 179.6 41.1 77.1 28.6 0 0.0 303 -1.0 0 0.0 0 0.0 10 44
300 A 301 ASN N H H 4 > TS+ 0 0 -66.4 -53.9 -178.6 44.7 117.6 18.7 0 0.0 303 -0.6 0 0.0 0 0.0 10 35
301 A 302 LEU L H H 4 > TS+ 0 0 -64.9 -29.4 177.0 65.0 104.8 36.8 0 0.0 304 -1.3 0 0.0 0 0.0 11 49
302 A 303 GLY G H H < 3 TS+ 0 0 -56.7 -43.3 -177.4 41.2 107.7 21.9 298 -2.5 0 0.0 0 0.0 0 0.0 8 43
303 A 304 LYS K T h < < TS+ 0 0 -90.0 9.8 178.3 111.0 92.5 73.0 299 -1.0 0 0.0 300 -0.6 0 0.0 7 32
304 A 305 HIS H S t X TS- 0 0 -89.9 143.9 -177.2 -131.8 70.0 133.0 301 -1.3 307 -1.5 0 0.0 0 0.0 7 34
305 A 306 GLU E T T 3 TS+ 0 0 -58.7 -30.6 -176.9 48.9 105.6 40.9 0 0.0 0 0.0 0 0.0 0 0.0 5 22
306 A 307 LYS K T h > 3 TS+ 0 0 -91.0 -5.0 -173.2 100.0 78.1 63.2 0 0.0 310 -2.4 0 0.0 0 0.0 6 34
307 A 308 PHE F H H > < TS+ 0 0 -53.2 -44.5 -178.8 51.1 83.2 29.2 304 -1.5 311 -2.2 0 0.0 0 0.0 10 48
308 A 309 GLY G H H > TS+ 0 0 -58.6 -42.9 -175.5 47.5 110.5 31.1 0 0.0 312 -1.7 0 0.0 0 0.0 7 40
309 A 310 GLU E H H > TS+ 0 0 -71.6 -36.7 177.5 54.5 108.7 27.3 0 0.0 313 -2.5 0 0.0 0 0.0 7 32
310 A 311 VAL V H H X TS+ 0 0 -59.7 -51.9 177.2 48.2 108.7 9.9 306 -2.4 314 -2.3 0 0.0 0 0.0 10 44
311 A 312 LEU L H H X >TS+ 0 0 -55.1 -39.6 -179.8 51.7 111.3 24.9 307 -2.2 316 -2.3 0 0.0 315 -0.7 12 51
312 A 313 LYS K H H < >5TS+ 0 0 -65.5 -42.9 177.8 49.3 108.7 14.7 308 -1.7 315 -1.0 0 0.0 0 0.0 10 33
313 A 314 ARG R H H < 35TS+ 0 0 -59.5 -39.4 -176.6 47.6 113.6 28.9 309 -2.5 380 -2.8 0 0.0 0 0.0 11 34
314 A 315 LEU L H H < 35TS- 0 0 -82.4 -4.6 -175.8 -121.7 111.4 65.3 310 -2.3 0 0.0 0 0.0 0 0.0 11 41
315 A 316 ARG R T h < <5TS+ 0 0 58.7 39.4 176.7 130.0 70.4 34.3 312 -1.0 338 -2.2 311 -0.7 339 -0.6 11 47
316 A 317 LEU L E E AH TS- 0 0 -69.1 -178.2 179.0 -55.5 75.6 93.4 0 0.0 327 -2.2 0 0.0 326 -1.5 6 24
325 A 326 ASP D T T 3 TS+ 0 0 -69.6 95.4 -178.8 47.3 136.7 120.0 0 0.0 0 0.0 0 0.0 0 0.0 5 13
326 A 327 THR T T T 3 TS+ 0 0 163.5 -36.1 176.5 16.1 130.0 96.8 324 -1.5 0 0.0 0 0.0 0 0.0 5 19
327 A 328 ALA A S t X TS+ 0 0 -115.9 -61.9 179.6 143.6 82.4 47.1 324 -2.2 330 -1.0 0 0.0 0 0.0 11 27
328 A 329 ALA A T T 3 TS- 0 0 47.8 -155.6 178.4 -21.0 86.0 90.2 0 0.0 0 0.0 0 0.0 0 0.0 10 24
329 A 330 VAL V T T > TS+ 0 0 -42.6 -35.2 178.7 123.3 108.6 41.5 0 0.0 331 -1.2 0 0.0 332 -1.0 9 25
330 A 331 GLY G T T < TS- 0 0 -30.2 57.6 176.2 -50.6 97.8 99.4 327 -1.0 0 0.0 0 0.0 0 0.0 9 27
331 A 332 GLY G T e 3 TS+ 0 0 75.9 21.3 -178.7 144.7 94.3 42.4 329 -1.2 298 -3.1 0 0.0 333 -0.5 11 39
332 A 333 VAL V E E AG < T - 297 0 -100.5 126.6 179.4 -178.3 24.4 145.3 329 -1.0 0 0.0 0 0.0 0 0.0 16 44
333 A 334 PHE F E E AG - 296 0 -125.0 153.6 170.9 -137.0 31.6 155.8 296 -2.7 296 -2.9 331 -0.5 335 -0.7 14 48
334 A 335 ASP D E E AGH - 295 319 -101.7 106.0 -175.8 -172.7 33.8 159.7 319 -3.0 319 -1.2 0 0.0 0 0.0 12 53
335 A 336 VAL V E E AGH + 294 318 -113.8 128.2 -174.8 153.3 13.1 155.6 294 -2.4 294 -2.1 333 -0.7 0 0.0 12 60
336 A 337 SER S E E AGH - 293 317 -146.0 167.0 174.3 -77.1 46.1 160.4 317 -2.3 317 -1.9 0 0.0 0 0.0 12 61
337 A 338 ASN N E E A H - 0 316 -69.6 142.2 178.0 -155.7 27.4 117.3 292 -1.4 0 0.0 0 0.0 0 0.0 14 56
338 A 339 ALA A e + 0 0 -87.5 -32.0 -177.7 85.5 66.5 42.1 315 -2.2 0 0.0 0 0.0 0 0.0 8 54
339 A 340 ASP D + 0 0 -79.3 155.3 -179.7 159.4 37.1 112.4 315 -0.6 0 0.0 0 0.0 0 0.0 8 55
340 A 341 ARG R + 0 0 -134.5 -41.8 -171.7 48.4 58.3 54.0 0 0.0 288 -2.1 0 0.0 0 0.0 15 57
341 A 342 LEU L S S S+ 0 0 -118.9 131.6 179.9 23.9 106.6 156.5 0 0.0 0 0.0 0 0.0 0 0.0 15 55
342 A 343 GLY G S S S+ 0 0 88.0 8.4 172.1 85.6 106.4 58.9 0 0.0 0 0.0 0 0.0 0 0.0 10 48
343 A 344 PHE F S S S- 0 0 -130.8 137.3 178.6 -123.1 78.5 171.7 0 0.0 0 0.0 0 0.0 0 0.0 13 48
344 A 345 SER S h > T - 0 0 -78.6 166.8 178.5 -108.1 25.9 109.1 0 0.0 348 -2.3 0 0.0 0 0.0 13 50
345 A 346 GLU E H H > TS+ 0 0 -58.1 -46.4 178.4 49.5 120.9 22.2 0 0.0 349 -2.4 0 0.0 0 0.0 11 60
346 A 347 VAL V H H > TS+ 0 0 -58.6 -41.6 -178.4 51.6 110.1 25.1 108 -1.0 350 -2.4 0 0.0 0 0.0 12 54
347 A 348 GLU E H H > TS+ 0 0 -66.1 -37.9 177.1 48.5 110.2 25.2 0 0.0 351 -1.7 0 0.0 0 0.0 9 49
348 A 349 LEU L H H X TS+ 0 0 -68.2 -43.5 -177.5 46.2 112.9 24.6 344 -2.3 352 -1.8 0 0.0 0 0.0 14 63
349 A 350 VAL V H H X TS+ 0 0 -70.1 -30.6 177.2 56.2 109.5 27.0 345 -2.4 353 -3.3 0 0.0 0 0.0 12 67
350 A 351 GLN Q H H X TS+ 0 0 -65.0 -39.2 177.8 51.2 105.0 23.7 346 -2.4 354 -3.0 0 0.0 0 0.0 11 55
351 A 352 MET M H H X TS+ 0 0 -64.5 -36.2 177.5 48.0 112.0 29.1 347 -1.7 355 -2.2 0 0.0 0 0.0 12 55
352 A 353 VAL V H H X TS+ 0 0 -68.9 -49.3 179.6 46.9 113.1 17.7 348 -1.8 356 -2.9 0 0.0 0 0.0 13 64
353 A 354 VAL V H H X TS+ 0 0 -56.5 -49.4 -177.6 42.4 117.4 15.2 349 -3.3 357 -1.9 0 0.0 0 0.0 12 60
354 A 355 ASP D H H X TS+ 0 0 -66.4 -41.6 -178.3 47.5 116.3 20.4 350 -3.0 358 -1.9 0 0.0 0 0.0 9 51
355 A 356 GLY G H H X TS+ 0 0 -69.0 -39.5 177.5 49.7 111.1 21.8 351 -2.2 359 -2.6 0 0.0 0 0.0 11 62
356 A 357 VAL V H H X TS+ 0 0 -64.7 -37.6 177.9 55.3 108.1 23.8 352 -2.9 360 -2.4 0 0.0 0 0.0 9 66
357 A 358 LYS K H H X TS+ 0 0 -58.3 -46.9 176.4 45.0 110.4 19.5 353 -1.9 361 -1.9 0 0.0 0 0.0 10 54
358 A 359 LEU L H H X TS+ 0 0 -64.5 -39.0 -179.6 55.8 109.7 20.9 354 -1.9 362 -2.3 0 0.0 0 0.0 9 53
359 A 360 LEU L H H X TS+ 0 0 -60.7 -39.5 -178.9 49.3 107.4 20.8 355 -2.6 363 -2.8 0 0.0 0 0.0 9 66
360 A 361 ILE I H H X TS+ 0 0 -68.1 -34.3 178.1 54.3 107.8 23.3 356 -2.4 364 -2.4 0 0.0 0 0.0 11 52
361 A 362 GLU E H H X TS+ 0 0 -63.2 -38.0 -179.2 47.5 109.8 22.0 357 -1.9 365 -1.8 0 0.0 0 0.0 8 43
362 A 363 MET M H H X TS+ 0 0 -68.0 -49.0 176.2 51.9 109.6 15.2 358 -2.3 366 -2.7 0 0.0 0 0.0 11 45
363 A 364 GLU E H H X TS+ 0 0 -50.9 -44.4 179.6 54.2 107.1 25.9 359 -2.8 367 -2.3 0 0.0 0 0.0 12 45
364 A 365 LYS K H H X TS+ 0 0 -61.5 -36.5 174.7 48.6 109.3 31.1 360 -2.4 368 -0.6 0 0.0 0 0.0 8 35
365 A 366 ARG R H H < >>TS+ 0 0 -63.6 -51.1 -179.3 50.3 110.4 16.3 361 -1.8 370 -2.6 0 0.0 368 -1.6 11 29
366 A 367 LEU L H H < >5TS+ 0 0 -58.8 -33.2 176.6 63.0 100.9 30.1 362 -2.7 369 -1.9 0 0.0 0 0.0 12 31
367 A 368 GLU E H H < 35TS+ 0 0 -60.4 -23.6 -176.1 44.1 108.0 38.1 363 -2.3 0 0.0 0 0.0 0 0.0 8 24
368 A 369 LYS K T h < <5TS- 0 0 -102.9 7.9 -175.3 -107.8 119.9 75.3 365 -1.6 0 0.0 364 -0.6 0 0.0 6 17
369 A 370 GLY G T T <5TS+ 0 0 70.0 18.5 178.8 147.2 72.2 48.1 366 -1.9 0 0.0 0 0.0 0 0.0 6 17
370 A 371 GLN Q t T + 0 0 -116.0 8.6 -178.2 106.1 57.6 74.8 0 0.0 375 -1.8 0 0.0 0 0.0 9 34
373 A 374 ASP D G G > TS+ 0 0 -58.2 -41.0 -176.4 54.5 77.1 24.1 0 0.0 376 -1.8 0 0.0 0 0.0 5 26
374 A 375 ASP D G G 3 TS+ 0 0 -71.7 -1.8 -179.0 60.5 102.2 54.5 0 0.0 0 0.0 0 0.0 0 0.0 5 21
375 A 376 LEU L G G < TS+ 0 0 -99.6 -3.1 -179.5 127.5 71.1 64.1 372 -1.8 0 0.0 0 0.0 0 0.0 7 31
376 A 377 MET M g < T - 0 0 -57.1 116.6 -179.9 -133.7 57.6 111.3 373 -1.8 0 0.0 0 0.0 0 0.0 7 35
377 A 378 PRO P - 0 0 -73.4 150.1 169.9 -113.4 13.6 112.4 0 0.0 0 0.0 0 0.0 0 0.0 7 30
378 A 379 ALA A - 0 0 -69.4 160.2 -179.6 -80.9 50.9 113.9 0 0.0 0 0.0 0 0.0 0 0.0 5 24
379 A 380 GLN Q 0 0 -69.5 124.0 174.9 999.9 999.9 120.4 0 0.0 0 0.0 0 0.0 0 0.0 6 23
380 A 381 LYS K 0 0 -85.8 999.9 999.9 999.9 999.9 41.7 313 -2.8 0 0.0 0 0.0 0 0.0 5 28
1qh4A.pdb
1QH4 TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand HHHHHHHHS HHHHS TT BHHHHH HHHHHHHTT TT HHHHHHHHHH SSS B SSTTHHHHTHHHHHHHHHHHTTS Kabs/Sand
chirality +-+++++++++--++++--++++-+-++++++-+++++++++---+-+--++++++++++----++----+-----++++++++++++++++++--+-- chirality
bends SSSSSSSS SSSSS SS SSSSSS SSSSSSSSS SS SSSSSSSSSS SSS SSSSSSSSS SSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTT T turns
5-turns >5555< 5-turns
3-turns >33< >>3<< >33< >33< >33< >33< >33< >>><<3< >33< > 3-turns
bridge-2 bridge-2
bridge-1 a a bridge-1
sheets sheets
4-turns >>>>XX<<<<>>44<< >>>4<<<>>>>X<<<< >>>44<<< >>444>XX>XX<<<< 4-turns
summary hHHHHHHHHhhHHHHh tTTt hHHHHHhhHHHHHHHhTt tTTt hHHHHHHHHHHh SSS B StThHHHHhHHHHHHHHHHHhTt t summary
sequence PFSNSHNLLKMKYSVDDEYPDLSVHNNHMAKVLTLDLYKKLRDRQTSSGFTLDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPVIEDRHGGYK sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand TT GGGS S S TTTEEEEEEEEEE BTTS TTT HHHHHHHHHHHHHHHTT GGG EEEEEGGG HHHHHHHHHTT HH Kabs/Sand
chirality ++----+++-+++--++++--++++--+-++-----++---+++--+++++++++++++++++-+++++-----+++--+++++++++-++-----+-++ chirality
bends SS SSSS S S SSS SSS SSS SSSSSSSSSSSSSSSSS SSS SSS SSSSSSSSSSS SS bends
turns TTT TTTTT TTTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTT TTT turns
5-turns >5555< 5-turns
3-turns 33< >>3<< >33< >33< >33< >>3<<>>3<< >>3<< >33< >33 3-turns
bridge-2 BBBBBBBB bridge-2
bridge-1 A*AAAAA B CCCCC bridge-1
sheets AAAAAAAAAA AAAAA sheets
4-turns >444< >444<>>>>XXXXXXXXX<<<< >>>>XXX<<<< >>4 4-turns
summary TTt gGGGg S S tTTeEEEEEEEEEE BTTt tTTTthHHHHHHHHHHHHHHHhGggGGGeEEEEEeGGghHHHHHHHHHhTt hHH summary
sequence PTDEHKTDLNADNLQGGDDLDPNYVLSSRVRTGRSIRGFCLPPHCSRGERRAIEKLSVEALGSLGGDLKGKYYALRNMTDAEQQQLIDDHFLFDKPVSPL sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHTTTTTTTTTTT EEEEETTSSEEEEESSSSSEEEEEEEESS HHHHHHHHHHHHHHHHHHHHHTT B EETTTEE SSGGG BT EEEEEEE HH Kabs/Sand
chirality +++-++++-++-++--+--+-+++----+-+-+----++-+-+++++++++++++++++++++++-+---++-++-+-+-+-++++--++-+--+-++++ chirality
bends SSSSS SSSSSSS SSSS SSSSS SSS SSSSSSSSSSSSSSSSSSSSSS SSS S SSSSS SS SS bends
turns TTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTT TTTTT TTTTTTTT TTT turns
5-turns >5555< >5555< 5-turns
3-turns X>3<><><3< >33< >>3<< >>3 3-turns
bridge-2 DDDD EEEEE EEEEE cD D GGGGG bridge-2
bridge-1 CCCCC DDDD BBBBBBBB B FF FF c AAAAAA bridge-1
sheets AAAAA AAAAA AAAAAAAA BB BB AAAAAAA sheets
4-turns 4<< >>>>XXXXXXXXXXXXXXX<<<< >444< >>4 4-turns
summary HHhTTTTTTTTTTeEEEEEeTteEEEEEeSSSeEEEEEEEEeShHHHHHHHHHHHHHHHHHHHHHhTt BeEETTTEEe SgGGGgBTt EEEEEEEhHH summary
sequence LLASGMARDWPDARGIWHNDNKTFLVWINEEDHLRVISMQKGGNMKEVFTRFCTGLTQIETLFKSKNYEFMWNPHLGYILTCPSNLGTGLRAGVHIKLPN sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand HHTSTTHHHHHHHHTEEEE STTSTTTTEEEEEE SSS HHHHHHHHHHHHHHHHHHHHHHHTT GGG Kabs/Sand
chirality +++-+++++++++-+----+----+++-+-+---+--+++++--+++++++++++++++++++++++-+--++++--- chirality
bends SSSSSSSSSSSSSSS SSSSSSSS SSS SSSSSSSSSSSSSSSSSSSSSSSSS SSS bends
turns TTTTTTTTTTTTTTTT TTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >333< >33X3><3< >>3<< >>3<< 3-turns
bridge-2 HHHH bridge-2
bridge-1 HHHH GGGGG bridge-1
sheets AAAA AAAAAA sheets
4-turns 4<< >>>>XX<<<< >>>>XXXXXXXXXXXXXXXXX<<<< 4-turns
summary HHhtThHHHHHHHHhEEEE tTTtTTTeEEEEEEe SSShHHHHHHHHHHHHHHHHHHHHHHHhTt gGGGg summary
sequence LGKHEKFGEVLKRLRLQKRGTGGVDTAAVGGVFDVSNADRLGFSEVELVQMVVDGVKLLIEMEKRLEKGQSIDDLMPAQK sequence
310 320 330 340 350 360 370 380