Secondary structure calculation program - copyright by David Keith Smith, 1989
1yub-.pdb
1YUB METHYLTRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 245
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 1 MET M 0 0 999.9 -143.5 180.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 5
2 2 ASN N + 0 0 -43.4 -30.3 179.8 163.1 999.9 33.3 0 0.0 0 0.0 0 0.0 0 0.0 3 6
3 3 LYS K - 0 0 40.6 -148.8 180.0 -121.9 39.4 90.0 0 0.0 0 0.0 0 0.0 0 0.0 4 6
4 4 ASN N + 0 0 175.1 63.0 180.0 116.8 66.0 89.9 0 0.0 0 0.0 0 0.0 0 0.0 4 9
5 5 ILE I + 0 0 -135.4 50.1 179.9 113.5 35.1 105.2 0 0.0 0 0.0 0 0.0 0 0.0 4 13
6 6 LYS K + 0 0 -115.5 50.4 -179.8 87.9 57.5 108.7 0 0.0 0 0.0 0 0.0 0 0.0 4 12
7 7 TYR Y S S S- 0 0 -125.9 -157.0 180.0 -94.7 85.5 115.0 0 0.0 0 0.0 0 0.0 0 0.0 4 12
8 8 SER S + 0 0 -127.6 71.5 -179.8 130.5 66.4 125.3 0 0.0 0 0.0 0 0.0 0 0.0 4 13
9 9 GLN Q - 0 0 -124.7 144.3 179.9 -179.8 27.0 161.9 0 0.0 0 0.0 0 0.0 0 0.0 6 15
10 10 ASN N + 0 0 -145.1 132.8 179.9 169.2 4.4 170.1 0 0.0 0 0.0 0 0.0 0 0.0 8 19
11 11 PHE F B B A - 163 0 -141.7 152.5 180.0 -137.4 35.9 170.3 163 -0.9 163 -1.5 0 0.0 0 0.0 8 23
12 12 LEU L + 0 0 -77.9 -31.2 -179.9 172.2 32.1 33.1 0 0.0 0 0.0 0 0.0 0 0.0 9 29
13 13 THR T + 0 0 24.9 43.3 -179.9 124.2 35.7 40.1 0 0.0 0 0.0 0 0.0 0 0.0 8 25
14 14 SER S t > >T + 0 0 -117.6 36.4 -180.0 126.4 13.9 96.0 0 0.0 18 -1.5 0 0.0 19 -0.7 11 35
15 15 GLU E T T 4 5TS+ 0 0 -67.8 -12.3 -179.9 46.1 81.5 47.0 0 0.0 0 0.0 0 0.0 0 0.0 8 28
16 16 LYS K T T 4 5TS+ 0 0 -96.9 -38.2 -179.3 46.4 112.8 35.3 0 0.0 0 0.0 0 0.0 0 0.0 7 28
17 17 VAL V T h > >5TS+ 0 0 -69.5 -64.1 -179.7 31.4 122.5 5.4 0 0.0 21 -1.7 0 0.0 20 -0.8 9 35
18 18 LEU L H H X 35TS+ 0 0 -62.6 -40.3 179.8 53.7 120.3 22.3 14 -1.5 22 -1.8 0 0.0 0 0.0 8 49
19 19 ASN N H H > 3 X TS+ 0 0 -74.7 -62.7 -179.6 43.6 103.6 10.1 17 -0.8 24 -1.7 0 0.0 23 -0.6 9 33
21 21 ILE I H H X 3 TS+ 0 0 -50.9 -41.9 -179.8 49.0 116.9 25.3 17 -1.7 25 -1.1 0 0.0 0 0.0 10 46
22 22 ILE I H H < 3 TS+ 0 0 -69.4 -29.8 -180.0 47.6 112.7 31.6 18 -1.8 0 0.0 0 0.0 0 0.0 9 53
23 23 LYS K H H < < TS+ 0 0 -84.1 -13.1 -179.9 51.8 111.3 49.4 19 -1.0 0 0.0 20 -0.6 0 0.0 8 37
24 24 GLN Q H H < TS+ 0 0 -95.4 -15.8 -179.9 94.1 79.7 50.3 20 -1.7 0 0.0 0 0.0 0 0.0 6 35
25 25 LEU L h < T - 0 0 -42.9 -42.6 180.0 -171.1 67.2 27.1 21 -1.1 0 0.0 0 0.0 0 0.0 6 49
26 26 ASN N - 0 0 46.4 96.3 -179.9 -165.2 6.2 26.2 0 0.0 0 0.0 0 0.0 0 0.0 6 34
27 27 LEU L - 0 0 -101.7 -176.8 179.9 -123.6 22.0 113.6 0 0.0 0 0.0 0 0.0 0 0.0 8 38
28 28 LYS K - 0 0 -92.0 -74.4 -180.0 -106.7 42.4 26.6 0 0.0 0 0.0 0 0.0 0 0.0 7 29
29 29 GLU E S S S+ 0 0 169.8 -35.4 179.9 71.8 105.5 85.7 0 0.0 52 -0.9 0 0.0 0 0.0 8 29
30 30 THR T S e S+ 0 0 -83.2 8.9 -179.9 89.9 82.8 68.3 0 0.0 94 -1.3 0 0.0 32 -0.7 9 32
31 31 ASP D E E Aa S- 94 0 -110.0 105.0 179.5 -135.5 78.6 150.2 0 0.0 0 0.0 0 0.0 0 0.0 14 43
32 32 THR T E E Aa - 95 0 -43.6 172.8 179.6 -128.2 15.7 82.1 94 -2.1 96 -0.9 30 -0.7 0 0.0 13 54
33 33 VAL V E E Aab + 96 54 -133.1 85.1 -179.7 175.6 32.0 135.3 53 -2.4 55 -0.7 0 0.0 0 0.0 17 64
34 34 TYR Y E E Aab - 97 55 -89.9 149.7 179.7 -165.0 13.4 128.8 96 -1.3 98 -1.8 0 0.0 0 0.0 14 72
35 35 GLU E E E A b + 0 56 -135.3 88.4 -179.6 175.7 14.0 138.4 55 -0.7 57 -0.6 0 0.0 0 0.0 12 72
36 36 ILE I + 0 0 -90.4 161.0 -179.9 65.3 40.7 121.9 0 0.0 100 -1.3 0 0.0 0 0.0 12 65
37 37 GLY G S S S- 0 0 134.3 -122.7 179.9 -33.6 93.3 166.6 0 0.0 0 0.0 0 0.0 0 0.0 11 52
38 38 THR T - 0 0 -115.9 -150.3 -180.0 -94.8 63.0 101.6 0 0.0 0 0.0 0 0.0 0 0.0 9 39
39 39 GLY G + 0 0 -138.3 97.2 179.9 161.0 41.5 143.3 0 0.0 0 0.0 0 0.0 0 0.0 6 37
40 40 LYS K - 0 0 -79.1 -67.9 179.9 -114.0 51.2 13.1 0 0.0 0 0.0 0 0.0 0 0.0 5 34
41 41 GLY G S S S+ 0 0 134.9 44.2 179.9 70.5 88.1 55.9 0 0.0 0 0.0 0 0.0 0 0.0 5 33
42 42 HIS H S S S+ 0 0 -179.4 67.1 179.9 40.3 84.1 95.9 0 0.0 0 0.0 0 0.0 0 0.0 4 39
43 43 LEU L + 0 0 170.0 -174.4 -180.0 71.3 68.3 168.7 0 0.0 45 -2.2 0 0.0 0 0.0 8 50
44 44 THR T S h > TS+ 0 0 79.4 -74.3 179.8 57.9 101.0 117.7 0 0.0 48 -1.9 0 0.0 0 0.0 13 61
45 45 THR T H H > TS+ 0 0 -56.0 -36.5 179.6 42.3 113.1 25.5 43 -2.2 49 -0.8 0 0.0 0 0.0 12 51
46 46 LYS K H H > > TS+ 0 0 -76.5 -41.4 179.5 59.2 107.2 24.0 0 0.0 49 -0.9 0 0.0 50 -0.6 8 51
47 47 LEU L H H > > TS+ 0 0 -56.3 -27.3 -179.8 58.7 101.4 34.0 0 0.0 51 -0.9 0 0.0 50 -0.8 12 59
48 48 ALA A H H < 3 TS+ 0 0 -71.6 -34.8 180.0 75.0 85.0 28.9 44 -1.9 0 0.0 0 0.0 0 0.0 11 54
49 49 LYS K H H < < TS+ 0 0 -47.9 -25.0 179.9 53.7 97.4 35.6 46 -0.9 0 0.0 45 -0.8 0 0.0 10 46
50 50 ILE I H H < < TS+ 0 0 -74.4 -68.6 -179.5 18.7 119.0 9.1 47 -0.8 0 0.0 46 -0.6 0 0.0 11 43
51 51 SER S S h < TS- 0 0 -90.1 -168.3 -179.8 -116.5 79.3 97.6 47 -0.9 0 0.0 0 0.0 0 0.0 14 46
52 52 LYS K S e S+ 0 0 -120.4 28.4 -179.8 72.5 92.0 90.2 29 -0.9 76 -1.6 0 0.0 0 0.0 13 40
53 53 GLN Q E E A c + 0 76 -144.7 97.3 -180.0 163.9 55.1 140.3 0 0.0 33 -2.4 0 0.0 0 0.0 11 51
54 54 VAL V E E Abc + 33 77 -117.5 148.6 179.8 161.0 1.0 152.6 76 -1.1 78 -1.3 0 0.0 0 0.0 15 57
55 55 THR T E E Abc - 34 78 -163.0 131.3 -179.8 -131.5 30.5 155.1 33 -0.7 35 -0.7 0 0.0 0 0.0 15 57
56 56 SER S E E Abc - 35 79 -88.0 142.6 180.0 -172.0 12.8 130.7 78 -1.4 80 -1.4 0 0.0 0 0.0 15 54
57 57 ILE I S e S+ 0 0 -106.4 -15.7 -179.8 34.1 72.5 53.8 35 -0.6 0 0.0 0 0.0 0 0.0 13 53
58 58 GLU E S S S+ 0 0 -137.9 156.4 179.9 11.7 106.0 164.1 0 0.0 0 0.0 0 0.0 0 0.0 11 46
59 59 LEU L S S S- 0 0 58.2 156.6 -180.0 -110.2 73.6 70.2 0 0.0 0 0.0 0 0.0 0 0.0 9 32
60 60 ASP D S S S+ 0 0 -110.4 32.3 180.0 105.0 88.7 92.6 0 0.0 0 0.0 0 0.0 0 0.0 9 31
61 61 SER S + 0 0 -93.9 13.2 -180.0 78.5 68.3 73.9 0 0.0 0 0.0 0 0.0 0 0.0 7 33
62 62 HIS H S S S+ 0 0 -116.6 165.8 -179.8 23.7 86.0 139.2 0 0.0 64 -2.2 0 0.0 0 0.0 12 40
63 63 LEU L S S S+ 0 0 81.1 -71.3 179.7 47.7 125.3 117.0 0 0.0 0 0.0 0 0.0 0 0.0 12 42
64 64 PHE F S S S+ 0 0 -77.1 -7.4 179.9 50.9 114.4 53.1 62 -2.2 0 0.0 0 0.0 0 0.0 6 31
65 65 ASN N S S S+ 0 0 -97.0 -37.2 179.9 106.4 77.0 35.8 0 0.0 0 0.0 0 0.0 0 0.0 7 32
66 66 LEU L S S S- 0 0 -44.7 110.9 -179.7 -115.5 86.8 100.5 0 0.0 68 -1.5 0 0.0 0 0.0 9 38
67 67 SER S S S S- 0 0 -54.3 88.6 179.7 -52.0 74.0 105.7 0 0.0 0 0.0 0 0.0 0 0.0 7 25
68 68 SER S S S S- 0 0 39.5 96.4 179.8 -98.4 76.6 28.8 66 -1.5 0 0.0 0 0.0 0 0.0 6 26
69 69 GLU E t > > T - 0 0 -42.3 111.2 179.7 -147.3 28.9 98.4 0 0.0 73 -1.0 0 0.0 72 -0.5 8 32
70 70 LYS K T T 4 3 TS+ 0 0 -60.1 -11.6 179.8 82.8 90.3 46.2 0 0.0 0 0.0 0 0.0 0 0.0 7 25
71 71 LEU L T T 4 > TS- 0 0 -81.5 33.9 -178.8 -92.9 127.0 91.0 0 0.0 74 -0.7 0 0.0 0 0.0 8 28
72 72 LYS K T T 4 < T - 0 0 63.8 11.2 -180.0 -100.8 58.3 45.6 69 -0.5 0 0.0 0 0.0 0 0.0 7 19
73 73 LEU L T T < 3 TS+ 0 0 35.7 65.9 179.8 111.5 99.0 24.8 69 -1.0 0 0.0 0 0.0 0 0.0 8 27
74 74 ASN N t < T + 0 0 -152.6 31.7 -179.4 79.6 54.1 91.5 71 -0.7 0 0.0 0 0.0 0 0.0 6 22
75 75 THR T S S S- 0 0 -114.5 -129.3 -179.5 -40.7 102.6 81.9 0 0.0 77 -0.8 0 0.0 0 0.0 8 29
76 76 ARG R E E Ac S+ 53 0 -107.7 79.6 179.2 146.2 72.4 129.5 52 -1.6 54 -1.1 0 0.0 78 -0.6 8 46
77 77 VAL V E E Ac + 54 0 -114.4 111.6 -179.0 152.1 17.4 157.3 75 -0.8 0 0.0 0 0.0 0 0.0 10 46
78 78 THR T E E Ac - 55 0 -142.0 147.2 179.1 -144.1 34.8 174.5 54 -1.3 56 -1.4 76 -0.6 80 -0.5 8 42
79 79 LEU L E E Ac - 56 0 -110.2 126.1 -179.8 -156.3 19.1 157.1 0 0.0 0 0.0 0 0.0 0 0.0 10 37
80 80 ILE I e - 0 0 -98.8 160.4 -179.9 -155.8 1.1 129.1 56 -1.4 0 0.0 78 -0.5 0 0.0 12 34
81 81 HIS H - 0 0 -139.6 116.3 179.5 -30.3 55.0 158.6 0 0.0 0 0.0 0 0.0 0 0.0 9 25
82 82 GLN Q S S S+ 0 0 78.6 -155.0 -179.7 32.7 116.0 116.0 0 0.0 0 0.0 0 0.0 0 0.0 5 22
83 83 ASP D + 0 0 -31.9 139.9 179.7 151.4 69.4 84.3 0 0.0 0 0.0 0 0.0 0 0.0 5 23
84 84 ILE I t > T + 0 0 -140.5 -108.3 179.8 97.4 28.9 88.6 0 0.0 86 -1.3 0 0.0 87 -0.7 9 34
85 85 LEU L T T > 3 TS+ 0 0 45.9 -83.8 -179.8 34.0 106.0 98.5 0 0.0 89 -1.1 0 0.0 0 0.0 9 38
86 86 GLN Q T T 4 3 TS+ 0 0 -78.1 7.6 179.9 62.2 116.3 65.6 84 -1.3 0 0.0 0 0.0 0 0.0 7 31
87 87 PHE F T T 4 < TS+ 0 0 -100.9 -31.0 180.0 14.9 120.7 41.5 84 -0.7 0 0.0 0 0.0 0 0.0 8 30
88 88 GLN Q T T 4 TS+ 0 0 -107.7 -59.9 -179.7 95.4 95.7 35.8 0 0.0 0 0.0 0 0.0 0 0.0 8 46
89 89 PHE F t < T - 0 0 -39.0 97.7 -179.7 -178.3 61.8 94.8 85 -1.1 0 0.0 0 0.0 0 0.0 8 49
90 90 PRO P - 0 0 -85.4 -159.8 179.6 -123.0 16.7 84.2 0 0.0 0 0.0 0 0.0 0 0.0 7 41
91 91 ASN N + 0 0 -148.6 159.1 -179.6 38.6 63.5 168.6 0 0.0 0 0.0 0 0.0 0 0.0 7 32
92 92 LYS K S S S+ 0 0 76.2 146.3 -179.6 45.5 91.0 71.6 0 0.0 0 0.0 0 0.0 0 0.0 5 24
93 93 GLN Q S S S- 0 0 80.3 -168.8 -180.0 -70.5 96.3 109.3 0 0.0 0 0.0 0 0.0 0 0.0 7 32
94 94 ARG R E E Aa - 31 0 -122.2 159.2 179.8 -167.9 45.9 149.6 30 -1.3 32 -2.1 0 0.0 0 0.0 11 40
95 95 TYR Y E E Aad - 32 120 -142.8 167.4 179.2 -143.6 22.2 159.8 119 -2.1 121 -1.5 118 -0.7 0 0.0 14 54
96 96 LYS K E E Aad - 33 121 -131.7 87.6 -178.8 -172.6 17.9 143.3 32 -0.9 98 -1.5 0 0.0 34 -1.3 14 65
97 97 ILE I E E Aad + 34 122 -86.7 88.0 179.8 172.4 11.0 128.0 121 -0.7 123 -1.1 0 0.0 99 -1.0 14 76
98 98 VAL V E E A d + 0 123 -97.7 96.9 180.0 141.1 18.6 140.7 34 -1.8 0 0.0 96 -1.5 0 0.0 14 73
99 99 GLY G E E A d - 0 124 -136.0 152.6 179.8 -133.5 41.3 165.9 123 -1.6 125 -1.4 97 -1.0 0 0.0 12 69
100 100 ASN N E E A d - 0 125 -89.6 -168.1 -180.0 -103.4 30.2 98.2 36 -1.3 0 0.0 0 0.0 0 0.0 12 57
101 101 ILE I e - 0 0 -127.3 122.3 179.8 -143.0 7.7 165.5 125 -1.4 0 0.0 0 0.0 0 0.0 13 45
102 102 PRO P - 0 0 -51.1 -19.5 -179.9 -127.6 40.2 45.7 0 0.0 0 0.0 0 0.0 0 0.0 9 33
103 103 TYR Y S S S+ 0 0 81.0 4.2 180.0 67.7 99.4 57.4 0 0.0 0 0.0 0 0.0 0 0.0 8 29
104 104 HIS H S S S- 0 0 -133.3 0.1 180.0 -4.6 113.2 69.1 0 0.0 0 0.0 0 0.0 0 0.0 5 20
105 105 LEU L S S S+ 0 0 170.0 133.3 180.0 110.8 72.5 132.7 0 0.0 0 0.0 0 0.0 0 0.0 7 29
106 106 SER S h > > T + 0 0 179.8 -40.6 -180.0 92.1 55.1 82.4 0 0.0 110 -2.3 0 0.0 109 -0.6 10 43
107 107 THR T H H > 3 TS+ 0 0 -44.4 -28.6 -179.9 62.4 88.2 34.8 0 0.0 111 -0.7 0 0.0 0 0.0 6 43
108 108 GLN Q H H > > TS+ 0 0 -65.2 -54.4 179.9 38.3 107.2 11.2 0 0.0 112 -1.9 0 0.0 111 -0.6 7 33
109 109 ILE I H H > < TS+ 0 0 -61.9 -48.6 179.6 51.2 116.6 14.5 106 -0.6 113 -2.4 0 0.0 0 0.0 8 48
110 110 ILE I H H X 3 TS+ 0 0 -60.7 -15.3 -179.8 59.6 107.8 43.6 106 -2.3 114 -0.8 0 0.0 0 0.0 9 64
111 111 LYS K H H X < TS+ 0 0 -79.2 -51.1 -179.7 34.8 110.3 19.0 107 -0.7 115 -0.6 108 -0.6 0 0.0 9 42
112 112 LYS K H H X > TS+ 0 0 -70.3 -46.6 -179.8 48.8 120.4 18.5 108 -1.9 116 -2.1 0 0.0 115 -0.7 11 38
113 113 VAL V H H X 3 TS+ 0 0 -61.4 -37.1 -179.9 43.7 116.3 26.0 109 -2.4 117 -1.3 0 0.0 0 0.0 12 53
114 114 VAL V H H < 3 TS+ 0 0 -83.6 -8.0 -179.5 54.3 113.5 53.5 110 -0.8 0 0.0 0 0.0 0 0.0 13 56
115 115 PHE F H H < < TS- 0 0 -95.7 -28.0 -179.4 -3.0 134.6 40.5 112 -0.7 0 0.0 111 -0.6 0 0.0 7 45
116 116 GLU E H H < TS+ 0 0 -141.5 -6.6 -179.9 93.9 108.5 63.6 112 -2.1 0 0.0 0 0.0 0 0.0 7 37
117 117 SER S h < T - 0 0 -85.7 171.7 179.7 -142.8 61.3 111.7 113 -1.3 0 0.0 0 0.0 0 0.0 10 43
118 118 ARG R + 0 0 -125.3 40.4 -179.5 149.8 41.1 101.2 0 0.0 95 -0.7 0 0.0 0 0.0 14 44
119 119 ALA A e + 0 0 -39.1 -61.1 -179.5 179.8 19.9 24.4 0 0.0 95 -2.1 0 0.0 121 -1.4 15 55
120 120 SER S E E Ad S+ 95 0 83.5 -47.9 179.6 47.9 73.3 101.5 177 -0.6 0 0.0 0 0.0 0 0.0 11 52
121 121 ASP D E E Ad S+ 96 0 -126.2 86.7 -179.7 165.4 71.4 139.2 95 -1.5 97 -0.7 119 -1.4 123 -0.6 14 57
122 122 ILE I E E AdE - 97 175 -105.9 120.1 179.9 -169.8 14.0 152.3 175 -1.6 175 -1.3 0 0.0 124 -0.6 14 68
123 123 TYR Y E E AdE - 98 174 -110.6 113.7 -179.8 -168.3 1.7 154.7 97 -1.1 99 -1.6 121 -0.6 125 -0.7 14 65
124 124 LEU L E E AdE - 99 173 -104.1 114.1 179.7 -160.5 4.9 149.6 173 -1.6 173 -1.8 122 -0.6 126 -0.8 13 66
125 125 ILE I E E AdE + 100 172 -93.5 111.0 -179.8 155.8 27.3 142.5 99 -1.4 101 -1.4 123 -0.7 0 0.0 12 64
126 126 VAL V E E A E - 0 171 -131.0 165.5 -179.9 -151.7 32.4 151.0 171 -1.5 171 -2.2 124 -0.8 0 0.0 15 52
127 127 GLU E E E A E S+ 0 170 -141.2 96.3 179.9 34.3 72.1 141.2 0 0.0 0 0.0 0 0.0 0 0.0 10 44
128 128 GLU E S e S- 0 0 164.1 -84.4 -180.0 -38.5 120.4 118.0 169 -0.6 0 0.0 0 0.0 0 0.0 9 32
129 129 GLY G S h > TS+ 0 0 -158.6 20.6 179.8 110.1 93.9 79.5 0 0.0 133 -1.7 0 0.0 0 0.0 7 37
130 130 PHE F H H > TS+ 0 0 -70.2 -40.9 179.7 50.5 83.7 22.5 0 0.0 134 -0.8 0 0.0 0 0.0 8 49
131 131 TYR Y H H > TS+ 0 0 -65.4 -29.9 179.9 46.8 113.6 31.6 0 0.0 135 -1.8 0 0.0 0 0.0 11 55
132 132 LYS K H H > TS+ 0 0 -81.6 -27.1 179.6 61.0 103.6 37.0 0 0.0 136 -1.1 0 0.0 0 0.0 7 45
133 133 ARG R H H < TS+ 0 0 -71.9 -14.8 179.9 43.0 111.3 45.5 129 -1.7 0 0.0 0 0.0 0 0.0 11 46
134 134 THR T H H < TS+ 0 0 -93.7 -63.2 179.9 47.3 110.8 25.5 130 -0.8 0 0.0 0 0.0 0 0.0 13 56
135 135 LEU L H H < TS+ 0 0 -51.2 -21.2 -179.8 80.8 101.9 39.1 131 -1.8 137 -1.1 0 0.0 0 0.0 13 47
136 136 ASP D h < > T + 0 0 -90.9 98.7 179.5 173.1 53.8 135.9 132 -1.1 139 -0.6 0 0.0 142 -0.6 14 41
137 137 ILE I G G > T + 0 0 -84.4 8.6 -179.3 92.8 61.9 68.7 135 -1.1 140 -0.6 226 -0.5 0 0.0 17 48
138 138 HIS H G G 3 TS+ 0 0 -84.8 14.3 179.1 49.9 85.0 73.1 0 0.0 0 0.0 0 0.0 0 0.0 11 43
139 139 ARG R G G < TS- 0 0 -124.7 -10.8 -179.9 -132.8 99.2 63.6 136 -0.6 0 0.0 0 0.0 0 0.0 10 37
140 140 THR T S h > < TS+ 0 0 71.0 -5.5 179.4 85.6 92.5 65.7 137 -0.6 144 -0.8 0 0.0 0 0.0 10 44
141 141 LEU L H H > TS+ 0 0 -90.4 -50.4 179.2 36.5 92.7 25.1 0 0.0 145 -1.6 0 0.0 0 0.0 9 45
142 142 GLY G H H 4 TS+ 0 0 -69.5 -31.9 179.7 53.8 118.7 30.1 136 -0.6 0 0.0 0 0.0 0 0.0 12 53
143 143 LEU L H H > > TS+ 0 0 -68.0 -43.4 179.9 53.0 104.8 21.4 0 0.0 147 -1.9 0 0.0 146 -1.0 16 59
144 144 LEU L H H < 3 TS+ 0 0 -60.0 -38.1 179.8 34.5 119.9 25.2 140 -0.8 0 0.0 0 0.0 0 0.0 10 57
145 145 LEU L T h < 3 TS+ 0 0 -97.1 7.1 -179.5 65.3 112.9 68.8 141 -1.6 0 0.0 0 0.0 0 0.0 12 63
146 146 HIS H T T 4 X TS+ 0 0 -95.0 -41.1 -179.2 61.9 87.8 32.6 143 -1.0 149 -1.5 0 0.0 0 0.0 13 61
147 147 THR T T T < 3 TS+ 0 0 -62.7 -7.6 -179.8 45.2 110.1 51.9 143 -1.9 181 -2.3 0 0.0 0 0.0 11 61
148 148 GLN Q T T 3 TS+ 0 0 -113.6 -4.8 -179.8 42.1 116.5 61.3 0 0.0 178 -1.3 0 0.0 0 0.0 14 53
149 149 VAL V B B B < T - 177 0 -145.6 129.4 179.0 -145.9 65.1 165.0 146 -1.5 151 -1.1 0 0.0 0 0.0 13 57
150 150 SER S - 0 0 -93.5 99.2 -178.8 -169.3 29.8 139.8 176 -1.7 0 0.0 0 0.0 0 0.0 11 49
151 151 ILE I - 0 0 -90.1 154.6 179.6 -175.8 12.7 125.0 149 -1.1 0 0.0 0 0.0 0 0.0 9 51
152 152 GLN Q e - 0 0 -150.6 105.4 -179.8 -124.8 28.7 145.4 0 0.0 174 -1.2 0 0.0 0 0.0 7 42
153 153 GLN Q E E AF + 173 0 -50.6 126.5 -179.9 154.6 45.2 104.7 0 0.0 0 0.0 0 0.0 0 0.0 10 41
154 154 LEU L E E A* + 0 0 -121.5 -66.9 -179.8 38.3 53.4 49.1 172 -1.8 0 0.0 0 0.0 0 0.0 8 36
155 155 LEU L E E AF - 172 0 -89.7 149.0 -180.0 -175.3 61.2 129.2 172 -0.7 172 -1.9 0 0.0 0 0.0 8 36
156 156 LYS K E E AF - 171 0 -147.1 107.6 180.0 -175.2 2.8 147.8 0 0.0 0 0.0 0 0.0 0 0.0 9 40
157 157 LEU L E E AF - 170 0 -109.4 125.3 178.9 -160.3 18.1 155.9 170 -2.0 170 -0.9 0 0.0 0 0.0 9 38
158 158 PRO P - 0 0 -77.6 2.2 -179.8 -99.0 59.3 65.9 0 0.0 0 0.0 0 0.0 0 0.0 9 32
159 159 ALA A t > T + 0 0 81.4 43.1 -179.9 161.5 65.6 25.7 0 0.0 162 -1.2 0 0.0 0 0.0 12 33
160 160 GLU E T T 3 TS+ 0 0 -62.6 -43.8 -179.8 50.6 76.0 20.8 0 0.0 0 0.0 0 0.0 0 0.0 8 28
161 161 CYS C T T 3 TS+ 0 0 -73.6 1.5 179.9 99.0 85.9 60.0 0 0.0 163 -1.7 0 0.0 0 0.0 10 28
162 162 PHE F S t < TS- 0 0 -87.8 73.0 -179.8 -135.9 79.6 120.2 159 -1.2 0 0.0 0 0.0 0 0.0 12 28
163 163 HIS H B B A + 11 0 -75.5 158.3 -0.2 18.2 64.7 112.7 161 -1.7 11 -0.9 11 -1.5 0 0.0 11 25
164 164 PRO P S S S- 0 0 -79.3 -56.2 180.0 -21.6 134.2 128.3 0 0.0 0 0.0 0 0.0 0 0.0 7 21
165 165 LYS K S S S- 0 0 -117.5 100.7 -179.9 -149.7 70.1 150.4 0 0.0 0 0.0 0 0.0 0 0.0 6 22
166 166 PRO P - 0 0 -48.9 -171.2 -179.9 -169.8 11.3 71.0 0 0.0 0 0.0 0 0.0 0 0.0 10 24
167 167 LYS K + 0 0 -156.1 -43.0 -179.8 47.8 60.7 69.6 0 0.0 0 0.0 0 0.0 0 0.0 5 22
168 168 VAL V S S S- 0 0 -108.1 164.6 179.9 -127.9 72.2 133.5 0 0.0 170 -0.6 0 0.0 0 0.0 8 31
169 169 ASN N e - 0 0 -115.6 118.0 -179.9 -155.9 16.1 158.9 0 0.0 128 -0.6 0 0.0 171 -0.6 10 35
170 170 SER S E E AEF + 127 157 -94.1 122.7 -180.0 173.0 20.8 142.8 157 -0.9 157 -2.0 168 -0.6 0 0.0 12 47
171 171 VAL V E E AEF - 126 156 -123.2 168.4 179.7 -119.5 31.0 142.5 126 -2.2 126 -1.5 169 -0.6 173 -0.6 14 51
172 172 LEU L E E AEF - 125 155 -112.1 119.0 180.0 -156.0 20.1 157.2 155 -1.9 154 -1.8 0 0.0 155 -0.7 13 52
173 173 ILE I E E AEF - 124 153 -95.5 119.0 -179.7 -143.7 11.0 144.3 124 -1.8 175 -1.9 171 -0.6 124 -1.6 14 51
174 174 LYS K E E AE - 123 0 -80.6 79.8 179.8 -174.7 26.7 121.0 152 -1.2 0 0.0 0 0.0 0 0.0 13 50
175 175 LEU L E E AE - 122 0 -75.2 144.4 -179.8 -157.4 13.4 119.4 173 -1.9 122 -1.6 122 -1.3 0 0.0 12 63
176 176 THR T - 0 0 -124.2 80.1 180.0 -156.1 4.3 132.7 0 0.0 150 -1.7 0 0.0 178 -0.8 13 52
177 177 ARG R B B B + 149 0 -56.6 101.5 179.8 164.9 31.2 110.2 0 0.0 120 -0.6 0 0.0 0 0.0 13 53
178 178 HIS H - 0 0 -107.0 -166.7 -179.9 -76.3 51.0 108.7 148 -1.3 0 0.0 176 -0.8 0 0.0 10 41
179 179 THR T S S S- 0 0 -57.4 -82.5 -179.9 -70.6 83.3 13.5 0 0.0 0 0.0 0 0.0 0 0.0 6 35
180 180 THR T - 0 0 -179.0 128.4 180.0 -151.8 23.6 138.8 0 0.0 0 0.0 0 0.0 0 0.0 9 39
181 181 ASP D S S S+ 0 0 -81.4 -15.9 -180.0 51.0 91.5 46.7 147 -2.3 0 0.0 0 0.0 0 0.0 7 43
182 182 VAL V S S S- 0 0 -127.4 125.7 179.2 -110.6 95.9 167.3 0 0.0 0 0.0 0 0.0 0 0.0 10 43
183 183 PRO P h > T - 0 0 -49.2 119.0 -179.7 -125.5 29.9 104.1 0 0.0 187 -1.6 0 0.0 0 0.0 7 32
184 184 ASP D H H > TS+ 0 0 -39.8 -34.3 179.8 56.8 112.9 32.7 0 0.0 188 -1.0 0 0.0 0 0.0 7 30
185 185 LYS K H H > > TS+ 0 0 -64.3 -57.6 179.5 32.5 115.1 8.0 0 0.0 189 -0.6 0 0.0 188 -0.5 7 23
186 186 TYR Y H H > 3 TS+ 0 0 -78.2 3.8 179.9 87.9 103.1 63.1 0 0.0 190 -1.3 0 0.0 0 0.0 10 33
187 187 TRP W H H X 3 TS+ 0 0 -67.6 -51.2 179.6 42.9 89.0 14.7 183 -1.6 191 -2.3 0 0.0 0 0.0 9 40
188 188 LYS K H H X < TS+ 0 0 -63.4 -29.6 179.2 52.1 115.3 30.0 184 -1.0 192 -1.4 185 -0.5 0 0.0 8 32
189 189 LEU L H H X TS+ 0 0 -75.1 -24.5 179.7 55.1 107.2 38.4 185 -0.6 193 -1.6 0 0.0 0 0.0 9 35
190 190 TYR Y H H X TS+ 0 0 -72.6 -56.1 180.0 51.7 103.1 12.5 186 -1.3 194 -2.2 0 0.0 0 0.0 10 48
191 191 THR T H H X > TS+ 0 0 -45.9 -60.5 179.8 48.1 111.0 17.4 187 -2.3 195 -2.3 0 0.0 194 -0.7 11 48
192 192 TYR Y H H X 3 TS+ 0 0 -47.4 -51.8 179.8 58.0 106.1 18.8 188 -1.4 196 -1.7 0 0.0 0 0.0 8 40
193 193 PHE F H H X 3 TS+ 0 0 -45.6 -43.9 179.7 47.7 108.3 23.3 189 -1.6 197 -2.1 0 0.0 0 0.0 9 52
194 194 VAL V H H X < TS+ 0 0 -62.1 -55.6 -180.0 61.8 103.4 10.5 190 -2.2 198 -1.0 191 -0.7 0 0.0 13 51
195 195 SER S H H X > TS+ 0 0 -35.3 -64.7 -179.5 33.7 113.6 27.1 191 -2.3 199 -1.8 0 0.0 198 -1.4 11 34
196 196 LYS K H H X 3>TS+ 0 0 -65.0 -36.6 180.0 54.0 118.2 26.6 192 -1.7 201 -2.3 0 0.0 200 -0.7 12 31
197 197 TRP W H H < 35TS+ 0 0 -76.4 2.5 179.8 51.5 111.3 61.2 193 -2.1 0 0.0 0 0.0 0 0.0 11 49
198 198 VAL V H H < <5TS+ 0 0 -100.7 -68.8 -179.9 41.9 107.4 32.5 195 -1.4 0 0.0 194 -1.0 0 0.0 10 41
199 199 ASN N H H < 5TS- 0 0 -43.9 -72.5 -179.9 -78.6 127.2 18.0 195 -1.8 0 0.0 0 0.0 0 0.0 7 24
200 200 ARG R T h < 5TS+ 0 0 171.4 35.6 -180.0 135.5 81.9 76.3 196 -0.7 202 -0.6 0 0.0 0 0.0 7 25
201 201 GLU E h > TS+ 0 0 -70.6 -42.3 179.9 47.4 75.3 22.1 200 -0.6 206 -1.8 0 0.0 0 0.0 9 34
203 203 ARG R H H 4 TS+ 0 0 -73.6 -9.1 -180.0 53.6 112.8 50.8 0 0.0 0 0.0 0 0.0 0 0.0 9 23
204 204 GLN Q H H 4 TS+ 0 0 -92.0 -40.2 179.9 40.6 111.3 31.9 0 0.0 0 0.0 0 0.0 0 0.0 7 23
205 205 LEU L H H < TS+ 0 0 -79.0 -24.0 180.0 74.6 107.8 39.2 201 -2.1 0 0.0 0 0.0 0 0.0 8 36
206 206 PHE F h < T - 0 0 -90.1 138.1 -180.0 -155.7 67.9 135.0 202 -1.8 0 0.0 0 0.0 0 0.0 10 31
207 207 THR T S S S- 0 0 -83.1 -24.3 -179.9 -18.0 88.5 39.9 0 0.0 0 0.0 0 0.0 0 0.0 8 24
208 208 LYS K S S S- 0 0 -175.6 52.6 -179.9 -69.3 108.3 90.1 0 0.0 0 0.0 0 0.0 0 0.0 6 16
209 209 ASN N S h > TS+ 0 0 65.6 4.4 179.7 125.2 98.7 54.6 0 0.0 213 -2.1 0 0.0 0 0.0 8 22
210 210 GLN Q H H > TS+ 0 0 -59.2 -56.7 179.6 37.7 78.3 8.9 0 0.0 214 -1.3 0 0.0 0 0.0 8 23
211 211 PHE F H H > TS+ 0 0 -63.5 -31.7 179.4 66.3 108.8 29.6 0 0.0 215 -1.8 0 0.0 0 0.0 10 36
212 212 HIS H H H > TS+ 0 0 -55.1 -44.0 179.4 49.1 100.4 19.5 0 0.0 216 -2.0 0 0.0 0 0.0 9 31
213 213 GLN Q H H X TS+ 0 0 -63.6 -33.4 179.6 56.9 106.4 28.5 209 -2.1 217 -2.1 0 0.0 0 0.0 8 26
214 214 ALA A H H X TS+ 0 0 -67.2 -28.4 179.8 52.7 105.5 33.5 210 -1.3 218 -1.2 0 0.0 0 0.0 9 32
215 215 MET M H H < >>TS+ 0 0 -71.4 -57.0 179.8 44.9 109.2 10.6 211 -1.8 220 -2.1 0 0.0 218 -0.8 11 35
216 216 LYS K H H < >5TS+ 0 0 -54.3 -38.5 179.9 57.9 110.2 25.2 212 -2.0 219 -1.8 0 0.0 0 0.0 9 21
217 217 HIS H H H < 35TS+ 0 0 -60.8 -35.7 -180.0 50.4 104.8 27.4 213 -2.1 0 0.0 0 0.0 0 0.0 7 19
218 218 ALA A T h < <5TS- 0 0 -89.5 26.2 179.9 -118.1 114.7 84.0 214 -1.2 0 0.0 215 -0.8 0 0.0 7 26
219 219 LYS K T T <5TS+ 0 0 43.7 30.4 -179.9 139.9 72.7 33.7 216 -1.8 221 -0.7 0 0.0 0 0.0 6 21
220 220 VAL V t T - 0 0 -102.5 112.2 -180.0 -176.9 63.3 148.7 0 0.0 225 -0.6 0 0.0 0 0.0 6 29
223 223 LEU L T T 3 T + 0 0 -84.3 -0.8 179.9 97.5 64.1 59.8 221 -0.7 0 0.0 0 0.0 0 0.0 8 42
224 224 SER S T T 3 TS+ 0 0 -52.8 -42.5 179.7 35.3 94.6 21.8 0 0.0 0 0.0 0 0.0 0 0.0 6 33
225 225 THR T S t < TS+ 0 0 -84.0 -17.7 180.0 125.7 92.9 46.2 222 -0.6 0 0.0 0 0.0 0 0.0 7 30
226 226 ILE I - 0 0 -38.5 142.1 -179.7 -155.9 50.2 90.2 0 0.0 137 -0.5 0 0.0 0 0.0 13 40
227 227 THR T - 0 0 -94.7 -41.6 -179.9 -85.4 51.1 31.4 0 0.0 0 0.0 0 0.0 0 0.0 10 49
228 228 TYR Y S h > TS+ 0 0 157.5 -23.4 -180.0 97.7 106.7 85.2 0 0.0 232 -1.7 0 0.0 0 0.0 12 54
229 229 GLU E H H > TS+ 0 0 -55.6 -45.7 179.9 46.6 89.9 20.6 0 0.0 233 -1.8 0 0.0 0 0.0 7 48
230 230 GLN Q H H > > TS+ 0 0 -62.3 -57.8 179.9 52.1 108.8 7.9 0 0.0 234 -1.9 0 0.0 233 -0.5 11 44
231 231 VAL V H H > 3 TS+ 0 0 -49.3 -26.0 179.8 59.7 106.7 35.0 0 0.0 235 -1.3 0 0.0 0 0.0 10 65
232 232 LEU L H H X 3 TS+ 0 0 -69.4 -49.6 179.8 29.3 115.8 15.4 228 -1.7 236 -1.8 0 0.0 0 0.0 10 52
233 233 SER S H H X < TS+ 0 0 -73.1 -63.2 179.7 51.3 120.6 8.4 229 -1.8 237 -2.1 230 -0.5 0 0.0 8 42
234 234 ILE I H H X > TS+ 0 0 -38.5 -56.4 179.9 41.4 117.3 24.5 230 -1.9 238 -1.5 0 0.0 237 -0.5 11 52
235 235 PHE F H H X 3 TS+ 0 0 -61.7 -46.3 179.9 63.8 105.6 18.0 231 -1.3 239 -2.3 0 0.0 0 0.0 10 55
236 236 ASN N H H X 3 TS+ 0 0 -46.2 -36.8 179.8 52.1 102.6 28.3 232 -1.8 240 -1.1 0 0.0 0 0.0 9 40
237 237 SER S H H X X TS+ 0 0 -67.1 -45.8 179.7 50.9 106.2 18.1 233 -2.1 241 -1.3 234 -0.5 240 -0.8 8 36
238 238 TYR Y H H X 3 TS+ 0 0 -59.9 -29.8 180.0 54.9 108.5 31.6 234 -1.5 242 -2.0 0 0.0 0 0.0 8 41
239 239 LEU L H H < 3>TS+ 0 0 -74.0 -26.6 -179.6 48.4 107.9 38.4 235 -2.3 244 -0.7 0 0.0 245 -0.7 10 34
240 240 LEU L H H < <5TS+ 0 0 -88.9 -13.6 -179.8 44.1 115.2 50.5 236 -1.1 0 0.0 237 -0.8 0 0.0 9 26
241 241 PHE F H H < 5TS+ 0 0 -99.6 -31.7 -179.9 39.1 119.0 39.3 237 -1.3 0 0.0 0 0.0 0 0.0 6 22
242 242 ASN N T h < 5TS- 0 0 -81.5 -86.2 180.0 -105.9 105.3 24.7 238 -2.0 0 0.0 0 0.0 0 0.0 6 21
243 243 GLY G T T 5TS+ 0 0 160.6 36.9 179.9 105.9 84.1 70.5 0 0.0 0 0.0 0 0.0 0 0.0 6 17
244 244 ARG R t 5555< 5-turns
3-turns >33X33< >>3<< >3><3< >33< 3-turns
bridge-2 bbb cccc dddddd bridge-2
bridge-1 A aaaa bbb cccc aaaa bridge-1
sheets AAAAA AAAA AAAA AAAAAAA sheets
4-turns >44>X>>X<<<< >>>><<<< >444< >444< 4-turns
summary S B tTThHHHHHHHh SeEEEEE S SS hHHHHHHheEEEEeSSS SSSSSSStTTTTtSEEEEe S tTTTTt SSEEEEEEE summary
sequence MNKNIKYSQNFLTSEKVLNQIIKQLNLKETDTVYEIGTGKGHLTTKLAKISKQVTSIELDSHLFNLSSEKLKLNTRVTLIHQDILQFQFPNKQRYKIVGN sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand SSS HHHHHHHHHH EEEEEEEESSHHHHHH GGGSHHHHTTTTB EEEEE TTSBSS S EEEEEE B S SS HHHHHHHHHHHHHHHHT Kabs/Sand
chirality --+-++++++++++-+-++++---+-+-++++++++++-+++++++++----++----+++-+---+--+------+---+--+++++++++++++++-+ chirality
bends SSS SSSSSSSSSS SS SSSSSSSSS SSSSSSSSSSS SSS SS S S SS SSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTT turns
5-turns >5555 5-turns
3-turns >3><3<>33< >>3<< >33X33< >33< >33< >33<>33< 3-turns
bridge-2 EEEEEE FFFF bridge-2
bridge-1 dddddd B F*FFF A EEEEEE B bridge-1
sheets AAAAAAAA AAAAA AAAAAA sheets
4-turns >>>>XXXX<<<< >>>><<<< >>4><<4< >>>>XXXXXXXXXX<<<< 4-turns
summary e SSShHHHHHHHHHHh eEEEEEEEEehHHHHHHhGGGhHHHHhTTTB eEEEEE tTTtBSS SeEEEEEE B S SShHHHHHHHHHHHHHHHHh summary
sequence IPYHLSTQIIKKVVFESRASDIYLIVEEGFYKRTLDIHRTLGLLLHTQVSIQQLLKLPAECFHPKPKVNSVLIKLTRHTTDVPDKYWKLYTYFVSKWVNR sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHH SSSHHHHHHHHTT S TTS SHHHHHHHHHHHHHTT Kabs/Sand
chirality +++++---+++++++++-+++-+++--++++++++++++++-+ chirality
bends SSSS SSSSSSSSSSSSS S SS SSSSSSSSSSSSSSSS bends
turns TTTTTT TTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTT turns
5-turns < >5555< >5555< 5-turns
3-turns >>3<< >33< >33<>33X33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >>44<< >>>>XX<<<< >>>>XXXXXXX<<<< 4-turns
summary hHHHHhSShHHHHHHHHhTtStTTt hHHHHHHHHHHHHHhTt summary
sequence EYRQLFTKNQFHQAMKHAKVNNLSTITYEQVLSIFNSYLLFNGRK sequence
210 220 230 240