Secondary structure calculation program - copyright by David Keith Smith, 1989
1a6f-.pdb
1A6F ENDONUCLEASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 113
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 2 ALA A 0 0 999.9 -43.4 179.1 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 16
2 3 HIS H - 0 0 -105.5 157.4 179.5 -102.6 999.9 131.9 0 0.0 0 0.0 0 0.0 0 0.0 6 23
3 4 LEU L - 0 0 -74.8 134.6 -179.2 -106.9 49.1 127.8 0 0.0 0 0.0 0 0.0 0 0.0 10 30
4 5 LYS K g > T - 0 0 -66.8 147.0 179.6 -121.4 17.4 109.9 0 0.0 7 -1.8 0 0.0 0 0.0 6 27
5 6 LYS K G G > TS+ 0 0 -48.7 -50.8 -179.9 57.4 113.1 27.0 0 0.0 8 -2.4 0 0.0 0 0.0 5 24
6 7 ARG R G G 3 TS+ 0 0 -57.9 -19.1 -179.9 59.8 100.4 47.6 0 0.0 0 0.0 0 0.0 0 0.0 6 26
7 8 ASN N G G < TS+ 0 0 -95.8 15.7 -178.9 94.0 91.3 74.7 4 -1.8 45 -1.8 0 0.0 0 0.0 10 42
8 9 ARG R B B a < T - 45 0 -118.7 126.2 177.2 -141.6 68.5 157.5 5 -2.4 10 -0.9 0 0.0 0 0.0 11 41
9 10 LEU L + 0 0 -78.4 107.0 -178.1 170.4 34.7 133.5 45 -2.2 0 0.0 0 0.0 0 0.0 12 43
10 11 LYS K + 0 0 -84.8 -81.4 -174.8 51.1 39.8 22.9 8 -0.9 0 0.0 0 0.0 0 0.0 6 27
11 12 LYS K S h > > TS- 0 0 -77.4 147.0 -177.6 -114.8 76.0 106.9 0 0.0 14 -1.6 0 0.0 15 -0.7 6 22
12 13 ASN N H H > 3 TS+ 0 0 -40.5 -37.9 179.4 66.5 106.9 50.7 0 0.0 16 -2.9 0 0.0 0 0.0 6 24
13 14 GLU E H H > 3 TS+ 0 0 -54.3 -48.2 -179.7 49.2 102.4 16.7 0 0.0 17 -1.9 0 0.0 0 0.0 6 23
14 15 ASP D H H > < TS+ 0 0 -57.9 -38.5 179.2 49.2 112.1 33.2 11 -1.6 18 -1.6 0 0.0 0 0.0 9 33
15 16 PHE F H H X TS+ 0 0 -64.9 -55.8 -179.5 52.0 107.4 17.7 11 -0.7 19 -3.0 0 0.0 0 0.0 11 37
16 17 GLN Q H H X TS+ 0 0 -51.7 -35.5 179.5 56.3 106.9 33.3 12 -2.9 20 -2.3 0 0.0 0 0.0 8 29
17 18 LYS K H H X TS+ 0 0 -63.1 -48.1 -179.4 43.1 110.1 14.5 13 -1.9 21 -2.5 0 0.0 0 0.0 10 29
18 19 VAL V H H X TS+ 0 0 -63.8 -47.0 179.7 50.7 114.4 24.0 14 -1.6 22 -3.0 0 0.0 0 0.0 15 38
19 20 PHE F H H < TS+ 0 0 -54.6 -58.3 -179.7 39.6 115.8 17.4 15 -3.0 0 0.0 0 0.0 0 0.0 10 33
20 21 LYS K H H < TS+ 0 0 -62.4 -44.3 -176.9 14.0 136.7 25.4 16 -2.3 0 0.0 0 0.0 0 0.0 6 20
21 22 HIS H H H < TS+ 0 0 -112.6 -13.2 -178.7 93.4 103.6 51.3 17 -2.5 0 0.0 0 0.0 0 0.0 7 22
22 23 GLY G S h < TS- 0 0 -72.6 179.1 178.9 -101.8 73.5 90.6 18 -3.0 0 0.0 0 0.0 0 0.0 11 35
23 24 THR T E E AA - 34 0 -102.5 158.9 -179.4 -150.1 32.9 132.3 34 -2.8 34 -2.2 0 0.0 0 0.0 9 34
24 25 SER S E E AA + 33 0 -140.1 147.3 177.1 169.3 22.9 170.3 0 0.0 0 0.0 0 0.0 0 0.0 9 38
25 26 VAL V E E AA - 32 0 -139.7 147.0 178.8 -156.6 23.2 153.8 32 -0.9 32 -1.7 0 0.0 0 0.0 10 34
26 27 ALA A E E AA - 31 0 -134.7 157.5 -177.8 -169.2 9.4 165.0 0 0.0 0 0.0 0 0.0 0 0.0 9 37
27 28 ASN N e - 0 0 -129.9 176.2 175.2 -101.0 45.7 141.4 30 -2.3 0 0.0 0 0.0 0 0.0 8 34
28 29 ARG R S S S+ 0 0 -71.1 -25.3 -179.1 31.5 128.6 33.0 0 0.0 0 0.0 0 0.0 0 0.0 7 30
29 30 GLN Q S e S+ 0 0 -100.5 -38.6 -176.7 19.7 124.7 33.2 0 0.0 87 -3.1 0 0.0 0 0.0 11 45
30 31 PHE F E E A B - 0 86 -138.9 158.1 174.7 -146.0 48.2 164.7 0 0.0 27 -2.3 0 0.0 32 -0.5 13 54
31 32 VAL V E E AAB - 26 85 -120.3 114.9 -178.5 -160.7 23.8 169.0 85 -2.6 85 -2.7 0 0.0 33 -0.7 13 47
32 33 LEU L E E AAB - 25 84 -102.8 109.0 177.6 -168.7 4.7 152.8 25 -1.7 25 -0.9 30 -0.5 34 -0.5 12 61
33 34 TYR Y E E AAB - 24 83 -96.2 122.1 177.8 -175.7 5.5 148.3 83 -3.1 83 -2.5 31 -0.7 35 -0.5 13 53
34 35 THR T E E AAB + 23 82 -122.4 115.3 178.6 175.7 6.4 164.9 23 -2.2 23 -2.8 32 -0.5 0 0.0 12 53
35 36 LEU L e - 0 0 -80.1 -118.2 -178.0 -123.2 29.6 56.4 81 -1.8 0 0.0 33 -0.5 0 0.0 13 43
36 37 ASP D - 0 0 166.9 122.8 178.9 -172.8 22.6 129.1 0 0.0 0 0.0 0 0.0 0 0.0 8 39
37 38 GLN Q t > T - 0 0 -133.7 108.9 -179.6 -174.9 6.3 158.0 0 0.0 40 -1.2 0 0.0 0 0.0 8 31
38 39 PRO P T T 3 TS+ 0 0 -73.9 -16.5 -179.7 61.5 88.8 43.0 0 0.0 0 0.0 0 0.0 0 0.0 7 19
39 40 GLU E T T 3 TS+ 0 0 -91.2 9.4 -179.8 90.2 86.8 82.8 0 0.0 0 0.0 0 0.0 0 0.0 4 15
40 41 ASN N t < T - 0 0 -112.5 129.4 -179.3 -167.7 54.7 164.1 37 -1.2 0 0.0 0 0.0 0 0.0 8 23
41 42 ASP D S S S+ 0 0 -91.8 -10.8 179.0 37.1 77.0 55.0 0 0.0 0 0.0 0 0.0 0 0.0 6 25
42 43 GLU E S S S- 0 0 -140.9 151.4 -178.3 -104.0 88.4 172.6 0 0.0 0 0.0 0 0.0 0 0.0 8 34
43 44 LEU L - 0 0 -72.8 160.5 179.8 -147.2 26.1 97.8 0 0.0 0 0.0 0 0.0 0 0.0 14 47
44 45 ARG R E E Ac - 81 0 -133.2 140.1 -177.6 -157.0 4.0 171.9 80 -2.0 82 -3.0 0 0.0 0 0.0 12 53
45 46 VAL V E E Aca - 82 8 -122.3 129.3 178.0 -171.7 6.0 166.7 7 -1.8 9 -2.2 0 0.0 0 0.0 12 63
46 47 GLY G E E Ac - 83 0 -117.1 138.5 -179.3 -148.7 12.6 161.6 82 -2.3 84 -2.2 0 0.0 48 -0.5 12 56
47 48 LEU L E E Ac + 84 0 -118.4 128.5 179.4 176.0 17.9 158.0 0 0.0 49 -0.5 0 0.0 0 0.0 10 55
48 49 SER S E E Ac - 85 0 -124.9 112.1 179.5 -163.5 13.2 169.2 84 -2.9 86 -2.6 46 -0.5 50 -0.7 8 49
49 50 VAL V E E Ac - 86 0 -105.7 111.2 179.8 -116.8 31.4 155.7 47 -0.5 0 0.0 0 0.0 0 0.0 10 43
50 51 SER S e - 0 0 -5.0 -44.7 -178.8 -149.9 27.4 62.0 86 -1.9 0 0.0 48 -0.7 0 0.0 9 35
51 52 LYS K S t > TS+ 0 0 72.2 -4.3 175.8 101.4 79.1 72.9 0 0.0 54 -1.1 0 0.0 0 0.0 6 26
52 53 LYS K T T 3 TS+ 0 0 -94.0 32.8 -179.5 70.9 70.1 101.3 0 0.0 0 0.0 0 0.0 0 0.0 5 23
53 54 ILE I T T 3 TS- 0 0 -133.1 10.0 177.7 -174.3 77.7 86.1 0 0.0 55 -2.0 0 0.0 0 0.0 10 26
54 55 GLY G t < T + 0 0 25.0 -56.7 179.5 100.4 50.1 82.8 51 -1.1 0 0.0 0 0.0 0 0.0 7 22
55 56 ASN N h > > T - 0 0 -57.1 111.2 178.9 -152.1 64.3 118.8 53 -2.0 59 -1.8 0 0.0 58 -0.8 6 19
56 57 ALA A H H > 3 TS+ 0 0 -52.1 -36.5 180.0 61.0 96.1 27.9 0 0.0 60 -3.7 0 0.0 0 0.0 7 21
57 58 VAL V H H > 3 TS+ 0 0 -59.8 -39.9 178.8 45.7 103.5 33.7 0 0.0 61 -2.0 0 0.0 0 0.0 6 20
58 59 MET M H H > < TS+ 0 0 -73.3 -33.9 -179.6 46.0 117.3 31.6 55 -0.8 62 -2.2 0 0.0 0 0.0 10 30
59 60 ARG R H H X TS+ 0 0 -74.3 -46.7 178.1 46.0 113.6 22.2 55 -1.8 63 -2.0 0 0.0 0 0.0 13 36
60 61 ASN N H H X TS+ 0 0 -62.2 -42.5 179.1 52.8 113.6 21.7 56 -3.7 64 -2.4 0 0.0 0 0.0 8 35
61 62 ARG R H H X TS+ 0 0 -56.5 -58.3 -179.5 45.8 109.5 15.9 57 -2.0 65 -2.0 0 0.0 0 0.0 8 37
62 63 ILE I H H X TS+ 0 0 -56.5 -34.0 179.6 55.1 110.4 32.8 58 -2.2 66 -1.6 0 0.0 0 0.0 13 47
63 64 LYS K H H X TS+ 0 0 -65.3 -45.6 -179.8 50.2 107.2 17.3 59 -2.0 67 -3.2 0 0.0 0 0.0 10 53
64 65 ARG R H H X TS+ 0 0 -59.3 -40.9 -179.3 52.8 108.1 29.5 60 -2.4 68 -3.1 0 0.0 0 0.0 8 41
65 66 LEU L H H X TS+ 0 0 -65.0 -36.9 -179.4 43.6 112.7 33.3 61 -2.0 69 -1.8 0 0.0 0 0.0 11 45
66 67 ILE I H H X TS+ 0 0 -75.0 -43.9 178.6 48.4 115.4 21.1 62 -1.6 70 -2.3 0 0.0 0 0.0 10 59
67 68 ARG R H H X TS+ 0 0 -59.1 -48.6 179.8 42.4 116.7 17.5 63 -3.2 71 -2.2 0 0.0 0 0.0 11 53
68 69 GLN Q H H X TS+ 0 0 -67.3 -35.6 179.4 57.2 110.4 26.8 64 -3.1 72 -1.9 0 0.0 0 0.0 11 39
69 70 ALA A H H X TS+ 0 0 -61.7 -36.3 178.2 48.8 108.2 27.6 65 -1.8 73 -0.7 0 0.0 0 0.0 12 49
70 71 PHE F H H X > TS+ 0 0 -68.4 -43.7 177.3 58.7 103.6 26.1 66 -2.3 74 -2.6 0 0.0 73 -0.8 9 56
71 72 LEU L H H < 3 TS+ 0 0 -51.7 -44.5 178.7 53.1 103.6 24.4 67 -2.2 0 0.0 0 0.0 0 0.0 9 38
72 73 GLU E H H < 3 TS+ 0 0 -61.1 -27.7 -177.5 33.6 121.2 35.7 68 -1.9 0 0.0 0 0.0 0 0.0 7 33
73 74 GLU E H H X X TS+ 0 0 -107.2 -10.0 -177.7 108.2 79.2 52.8 70 -0.8 76 -1.7 69 -0.7 77 -1.2 8 42
74 75 LYS K T h < 3 TS+ 0 0 -39.5 -29.1 -178.2 52.2 84.6 44.2 70 -2.6 0 0.0 0 0.0 0 0.0 8 39
75 76 GLU E T T 4 3 TS+ 0 0 -81.1 -37.8 179.9 41.3 110.6 36.6 0 0.0 0 0.0 0 0.0 0 0.0 5 26
76 77 ARG R T T 4 < TS+ 0 0 -89.8 -2.9 -178.9 93.2 100.3 63.6 73 -1.7 113 -2.2 0 0.0 0 0.0 7 27
77 78 LEU L B B < B TS- 112 0 -98.1 138.4 178.7 -112.8 80.2 139.8 73 -1.2 0 0.0 0 0.0 0 0.0 10 45
78 79 LYS K - 0 0 -59.7 155.2 -178.7 -104.5 36.7 99.9 111 -1.7 80 -1.8 0 0.0 0 0.0 8 39
79 80 GLU E S S S+ 0 0 -86.5 66.6 -180.0 119.8 77.3 112.6 0 0.0 0 0.0 0 0.0 0 0.0 12 39
80 81 LYS K S e S- 0 0 -109.8 -165.8 176.5 -88.1 70.5 103.3 78 -1.8 44 -2.0 0 0.0 0 0.0 13 46
81 82 ASP D E E A c - 0 44 -109.9 128.5 -179.9 -164.0 43.1 163.2 0 0.0 35 -1.8 0 0.0 0 0.0 14 56
82 83 TYR Y E E ABc - 34 45 -117.1 143.8 175.8 -172.0 13.7 159.5 44 -3.0 46 -2.3 0 0.0 0 0.0 14 69
83 84 ILE I E E ABc - 33 46 -130.9 124.4 177.5 -167.3 7.8 173.7 33 -2.5 33 -3.1 0 0.0 0 0.0 14 59
84 85 ILE I E E ABc - 32 47 -115.5 122.9 177.3 -163.0 3.0 175.0 46 -2.2 48 -2.9 0 0.0 86 -0.5 12 67
85 86 ILE I E E ABc - 31 48 -105.8 124.3 -179.2 -139.9 16.7 162.2 31 -2.7 31 -2.6 0 0.0 87 -0.7 11 53
86 87 ALA A E E ABc - 30 49 -91.6 116.1 179.3 -147.7 16.0 148.7 48 -2.6 50 -1.9 84 -0.5 0 0.0 14 52
87 88 ARG R e > T - 0 0 -81.3 154.8 -179.7 -99.5 29.3 118.8 29 -3.1 90 -1.6 85 -0.7 0 0.0 12 40
88 89 LYS K G G > TS+ 0 0 -37.5 -54.7 179.7 59.8 119.7 32.5 0 0.0 91 -1.8 0 0.0 0 0.0 9 32
89 90 PRO P G G 3 TS+ 0 0 -67.9 21.9 179.7 65.5 95.4 82.7 0 0.0 0 0.0 0 0.0 0 0.0 7 31
90 91 ALA A G G X TS+ 0 0 -113.4 -21.5 -177.9 91.0 73.1 54.9 87 -1.6 93 -2.1 0 0.0 0 0.0 12 47
91 92 SER S T g < TS+ 0 0 -47.8 -31.0 -177.5 42.9 90.6 43.5 88 -1.8 0 0.0 0 0.0 0 0.0 11 42
92 93 GLN Q T T 3 TS+ 0 0 -111.9 29.4 179.9 123.5 84.3 85.3 0 0.0 0 0.0 0 0.0 0 0.0 5 35
93 94 LEU L t < T - 0 0 -87.0 154.6 178.3 -134.6 52.5 117.1 90 -2.1 0 0.0 0 0.0 0 0.0 9 35
94 95 THR T h > T - 0 0 -101.7 162.0 179.4 -98.8 35.5 135.4 0 0.0 98 -2.5 0 0.0 0 0.0 7 27
95 96 TYR Y H H > TS+ 0 0 -43.3 -58.0 179.9 50.5 125.9 22.9 0 0.0 99 -2.8 0 0.0 0 0.0 8 32
96 97 GLU E H H > TS+ 0 0 -48.0 -47.0 -179.1 47.4 112.6 28.2 0 0.0 100 -1.9 0 0.0 0 0.0 7 27
97 98 GLU E H H > TS+ 0 0 -65.8 -38.4 178.9 49.3 111.7 32.6 0 0.0 101 -1.2 0 0.0 0 0.0 8 33
98 99 THR T H H X TS+ 0 0 -66.0 -44.7 -179.5 50.9 110.6 22.0 94 -2.5 102 -2.8 0 0.0 0 0.0 13 46
99 100 LYS K H H X TS+ 0 0 -62.3 -39.7 -179.2 50.9 108.4 30.2 95 -2.8 103 -2.1 0 0.0 0 0.0 10 42
100 101 LYS K H H < TS+ 0 0 -67.7 -31.9 -179.3 47.8 113.3 31.5 96 -1.9 0 0.0 0 0.0 0 0.0 8 31
101 102 SER S H H X > TS+ 0 0 -73.3 -48.7 178.7 49.9 109.4 25.7 97 -1.2 105 -1.6 0 0.0 104 -1.3 11 44
102 103 LEU L H H X 3 TS+ 0 0 -59.0 -41.3 179.6 54.5 108.7 20.1 98 -2.8 106 -3.0 0 0.0 0 0.0 10 57
103 104 GLN Q H H X 3 TS+ 0 0 -69.9 -8.8 178.4 60.8 100.6 56.2 99 -2.1 107 -0.9 0 0.0 0 0.0 8 44
104 105 HIS H H H > < TS+ 0 0 -78.0 -51.6 179.9 36.9 112.3 20.2 101 -1.3 108 -1.9 0 0.0 0 0.0 8 34
105 106 LEU L H H X TS+ 0 0 -64.5 -45.1 179.3 54.5 115.3 26.3 101 -1.6 109 -3.3 0 0.0 0 0.0 12 41
106 107 PHE F H H < >TS+ 0 0 -57.6 -40.0 -180.0 44.6 112.3 29.3 102 -3.0 111 -1.8 0 0.0 0 0.0 10 48
107 108 ARG R H H < >5TS+ 0 0 -74.5 -30.4 179.2 51.8 114.2 31.2 103 -0.9 110 -1.0 0 0.0 0 0.0 9 30
108 109 LYS K H H < 35TS+ 0 0 -67.1 -61.3 -179.2 38.5 114.6 3.5 104 -1.9 110 -0.5 0 0.0 0 0.0 8 29
109 110 SER S T h < 35TS- 0 0 -81.0 31.2 178.0 -124.9 108.9 91.0 105 -3.3 0 0.0 0 0.0 0 0.0 8 34
110 111 SER S T T <5T + 0 0 30.3 43.3 -178.1 154.8 54.5 50.7 107 -1.0 0 0.0 108 -0.5 0 0.0 6 29
111 112 LEU L t >3<< >33< >33< >33<>33< >33X33< >>3X<3< 3-turns
bridge-2 BBBBB a cccccc bridge-2
bridge-1 a AAAA AAAA cccccc B BBBBB bridge-1
sheets AAAA AAAAA AAAAAA AAAAAA sheets
4-turns >>>>XXXX<<<< >>>>XXXXXXXXXXXX<>>>XX< 4-turns
summary gGGGB hHHHHHHHHHHhEEEEeSeEEEEEe tTTtSS EEEEEEetTTthHHHHHHHHHHHHHHHHHHhTTB SeEEEEEEeGGGgTthHHHHHH summary
sequence AHLKKRNRLKKNEDFQKVFKHGTSVANRQFVLYTLDQPENDELRVGLSVSKKIGNAVMRNRIKRLIRQAFLEEKERLKEKDYIIIARKPASQLTYEETKK sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHHHHTT B Kabs/Sand
chirality ++++++++-++ chirality
bends SSSSSSSSS bends
turns TTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 B bridge-1
sheets sheets
4-turns XXX>X<<<< 4-turns
summary HHHHHHHHhTtB summary
sequence SLQHLFRKSSLYK sequence
110