Secondary structure calculation program - copyright by David Keith Smith, 1989
1dnyA.pdb
1DNY LIGASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 76
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 8 TYR Y 0 0 999.9 90.5 179.3 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 7 24
2 A 9 VAL V - 0 0 -103.7 6.5 179.0 -12.6 999.9 67.8 0 0.0 0 0.0 0 0.0 0 0.0 3 18
3 A 10 ALA A - 0 0 165.7 148.9 178.6 -113.1 65.8 139.5 0 0.0 0 0.0 0 0.0 0 0.0 4 25
4 A 11 PRO P - 0 0 -81.2 -171.7 179.8 -124.6 25.9 92.1 0 0.0 0 0.0 0 0.0 0 0.0 11 31
5 A 12 THR T S S S+ 0 0 -115.5 -12.1 179.3 15.7 88.0 56.8 0 0.0 0 0.0 0 0.0 0 0.0 6 29
6 A 13 ASN N S h > > TS- 0 0 -156.2 151.1 -179.3 -112.5 76.9 172.2 0 0.0 10 -1.9 0 0.0 9 -0.6 7 27
7 A 14 ALA A H H > 3 TS+ 0 0 -62.3 -15.2 177.9 68.7 115.8 41.2 0 0.0 11 -2.4 0 0.0 0 0.0 7 30
8 A 15 VAL V H H > 3 TS+ 0 0 -65.8 -46.7 177.3 37.7 106.2 12.8 0 0.0 12 -2.2 0 0.0 0 0.0 10 39
9 A 16 GLU E H H > < TS+ 0 0 -71.0 -25.1 178.8 67.7 109.1 36.5 6 -0.6 13 -1.5 0 0.0 0 0.0 15 45
10 A 17 SER S H H X TS+ 0 0 -59.1 -48.9 179.8 36.9 107.3 15.5 6 -1.9 14 -2.1 0 0.0 0 0.0 10 40
11 A 18 LYS K H H X TS+ 0 0 -68.4 -57.3 179.7 49.7 116.7 8.8 7 -2.4 15 -2.2 0 0.0 0 0.0 9 46
12 A 19 LEU L H H X TS+ 0 0 -54.6 -19.3 178.1 58.0 109.4 37.9 8 -2.2 16 -1.8 0 0.0 0 0.0 14 58
13 A 20 ALA A H H X TS+ 0 0 -74.8 -51.4 178.3 40.7 109.5 14.6 9 -1.5 17 -2.3 0 0.0 0 0.0 14 51
14 A 21 GLU E H H X TS+ 0 0 -58.2 -64.0 179.1 45.2 119.0 5.3 10 -2.1 18 -2.4 0 0.0 0 0.0 8 43
15 A 22 ILE I H H X >TS+ 0 0 -43.5 -54.7 -179.7 58.2 109.8 19.8 11 -2.2 19 -1.9 0 0.0 20 -0.8 11 46
16 A 23 TRP W H H X 5TS+ 0 0 -42.7 -57.5 -177.8 41.0 110.0 23.0 12 -1.8 20 -1.8 0 0.0 0 0.0 14 54
17 A 24 GLU E H H X >TS+ 0 0 -65.8 -30.9 -179.7 45.5 120.8 31.6 13 -2.3 22 -0.8 0 0.0 21 -0.6 12 40
18 A 25 ARG R H H < >5TS+ 0 0 -75.1 -71.4 -179.2 32.9 120.5 10.5 14 -2.4 21 -0.6 0 0.0 0 0.0 9 32
19 A 26 VAL V H H < 35TS+ 0 0 -55.1 -34.5 -179.6 43.2 128.1 30.4 15 -1.9 0 0.0 0 0.0 0 0.0 10 37
20 A 27 LEU L H H < 3 T - 0 0 -134.2 115.8 -178.6 -134.7 11.0 163.9 0 0.0 33 -1.8 0 0.0 0 0.0 8 44
31 A 38 PHE F T T 3 TS+ 0 0 -41.5 -23.1 179.5 52.2 111.1 39.5 65 -2.2 0 0.0 0 0.0 0 0.0 12 50
32 A 39 PHE F T T 3 TS+ 0 0 -108.3 44.0 -180.0 112.9 72.4 100.9 0 0.0 0 0.0 0 0.0 0 0.0 7 33
33 A 40 GLN Q S t < TS- 0 0 -86.6 -14.3 -179.9 -22.9 105.0 50.0 30 -1.8 0 0.0 0 0.0 0 0.0 6 29
34 A 41 ILE I S S S+ 0 0 168.9 64.2 -179.4 87.1 112.2 87.3 0 0.0 0 0.0 0 0.0 0 0.0 5 25
35 A 42 GLY G - 0 0 -138.1 -120.1 -180.0 -105.8 66.8 95.2 0 0.0 0 0.0 0 0.0 0 0.0 8 27
36 A 43 GLY G - 0 0 176.7 134.0 -179.7 -5.2 68.4 139.2 0 0.0 0 0.0 0 0.0 0 0.0 6 22
37 A 44 HIS H S S S- 0 0 61.6 -178.2 179.9 -100.0 77.4 90.8 0 0.0 0 0.0 0 0.0 0 0.0 5 21
38 A 45 SER S S h > TS+ 0 0 -117.0 -8.4 179.9 96.2 99.0 60.9 0 0.0 42 -2.5 0 0.0 0 0.0 8 30
39 A 46 LEU L H H > TS+ 0 0 -53.6 -23.9 -179.9 58.3 84.7 36.8 0 0.0 43 -2.1 0 0.0 0 0.0 6 30
40 A 47 LYS K H H > TS+ 0 0 -71.3 -68.3 179.7 40.7 106.1 6.2 0 0.0 44 -2.0 0 0.0 0 0.0 12 38
41 A 48 ALA A H H > TS+ 0 0 -46.9 -44.7 178.4 56.8 114.2 21.4 0 0.0 45 -2.2 0 0.0 0 0.0 13 52
42 A 49 MET M H H X TS+ 0 0 -51.2 -53.9 178.8 56.4 100.3 12.9 38 -2.5 46 -2.5 0 0.0 0 0.0 10 45
43 A 50 ALA A H H X TS+ 0 0 -43.7 -42.3 178.5 53.2 105.7 24.5 39 -2.1 47 -2.0 0 0.0 0 0.0 9 43
44 A 51 VAL V H H X TS+ 0 0 -59.6 -48.3 179.5 51.7 105.0 16.9 40 -2.0 48 -1.7 0 0.0 0 0.0 12 59
45 A 52 ALA A H H X TS+ 0 0 -58.1 -31.9 178.1 52.8 108.3 27.9 41 -2.2 49 -1.3 0 0.0 0 0.0 13 52
46 A 53 ALA A H H X TS+ 0 0 -70.4 -33.0 178.1 58.1 102.3 28.2 42 -2.5 50 -2.4 0 0.0 0 0.0 9 42
47 A 54 GLN Q H H X TS+ 0 0 -63.1 -31.2 179.1 50.3 105.8 30.1 43 -2.0 51 -2.2 0 0.0 0 0.0 11 44
48 A 55 VAL V H H X TS+ 0 0 -75.9 -28.8 -179.2 51.7 108.7 36.4 44 -1.7 52 -1.4 0 0.0 54 -0.7 13 45
49 A 56 HIS H H H < TS+ 0 0 -77.7 -33.6 179.0 38.5 116.4 30.5 45 -1.3 0 0.0 0 0.0 0 0.0 11 30
50 A 57 ARG R H H < TS+ 0 0 -80.9 -46.5 178.8 44.6 120.6 21.4 46 -2.4 0 0.0 0 0.0 0 0.0 7 25
51 A 58 GLU E H H < TS+ 0 0 -63.0 -36.3 179.6 9.0 135.3 26.5 47 -2.2 0 0.0 0 0.0 0 0.0 6 30
52 A 59 TYR Y h < T - 0 0 -141.7 156.6 177.8 -127.6 67.7 168.2 48 -1.4 0 0.0 0 0.0 0 0.0 8 28
53 A 60 GLN Q + 0 0 -95.3 43.9 -178.2 138.2 65.2 103.5 0 0.0 0 0.0 0 0.0 0 0.0 7 20
54 A 61 VAL V - 0 0 -91.9 149.1 -179.0 -109.9 64.2 129.6 48 -0.7 56 -1.3 0 0.0 0 0.0 7 28
55 A 62 GLU E + 0 0 -80.7 97.3 179.0 154.9 52.0 128.3 0 0.0 0 0.0 0 0.0 0 0.0 5 30
56 A 63 LEU L + 0 0 -126.7 86.2 -179.0 178.8 17.1 139.3 54 -1.3 0 0.0 0 0.0 0 0.0 12 37
57 A 64 PRO P h > T - 0 0 -77.5 175.7 -179.9 -100.5 44.4 98.0 0 0.0 61 -1.6 0 0.0 0 0.0 7 32
58 A 65 LEU L H H > TS+ 0 0 -67.6 -41.9 179.7 57.6 123.0 22.2 0 0.0 62 -1.7 0 0.0 0 0.0 8 32
59 A 66 LYS K H H > TS+ 0 0 -58.4 -29.1 178.5 49.6 107.4 31.1 0 0.0 63 -2.0 0 0.0 0 0.0 6 24
60 A 67 VAL V H H > TS+ 0 0 -76.8 -34.1 178.4 53.3 106.9 29.4 0 0.0 64 -1.9 0 0.0 0 0.0 9 34
61 A 68 LEU L H H < TS+ 0 0 -69.9 -21.2 179.1 46.7 112.5 39.0 57 -1.6 0 0.0 0 0.0 0 0.0 14 43
62 A 69 PHE F H H < TS+ 0 0 -87.4 -34.6 179.7 49.1 111.2 34.0 58 -1.7 0 0.0 0 0.0 0 0.0 7 34
63 A 70 ALA A H H < TS+ 0 0 -72.8 -28.3 -178.2 14.9 134.8 36.7 59 -2.0 0 0.0 0 0.0 0 0.0 6 28
64 A 71 GLN Q S h < TS+ 0 0 -146.1 65.7 -178.4 170.8 75.5 117.2 60 -1.9 66 -2.0 0 0.0 0 0.0 8 37
65 A 72 PRO P + 0 0 -77.4 60.7 178.2 81.8 49.3 111.6 0 0.0 31 -2.2 0 0.0 0 0.0 13 49
66 A 73 THR T S h > TS- 0 0 -154.0 176.0 -178.7 -103.7 84.8 160.1 64 -2.0 70 -1.6 0 0.0 0 0.0 12 58
67 A 74 ILE I H H > TS+ 0 0 -74.3 -42.9 -179.2 42.0 118.0 24.3 27 -1.6 71 -2.3 0 0.0 0 0.0 16 58
68 A 75 LYS K H H > TS+ 0 0 -70.4 -45.2 -179.9 45.0 119.1 18.1 27 -1.7 72 -1.6 0 0.0 0 0.0 10 44
69 A 76 ALA A H H > TS+ 0 0 -66.3 -35.0 179.1 43.9 118.9 28.5 0 0.0 73 -1.8 0 0.0 0 0.0 10 45
70 A 77 LEU L H H X TS+ 0 0 -73.0 -62.0 179.7 45.2 114.8 9.1 66 -1.6 74 -2.3 0 0.0 0 0.0 14 56
71 A 78 ALA A H H X TS+ 0 0 -51.1 -28.0 179.6 49.6 117.2 33.7 67 -2.3 75 -1.8 0 0.0 0 0.0 14 53
72 A 79 GLN Q H H X TS+ 0 0 -81.2 -34.5 178.7 57.1 103.3 29.3 68 -1.6 76 -1.5 0 0.0 0 0.0 11 38
73 A 80 TYR Y H H < TS+ 0 0 -61.9 -33.2 178.9 26.3 124.4 26.7 69 -1.8 0 0.0 0 0.0 0 0.0 8 42
74 A 81 VAL V H H < TS+ 0 0 -88.9 -73.7 179.7 49.0 121.6 25.1 70 -2.3 0 0.0 0 0.0 0 0.0 11 39
75 A 82 ALA A H H < T 0 0 -39.0 -27.1 179.9 999.9 999.9 40.2 71 -1.8 0 0.0 0 0.0 0 0.0 6 33
76 A 83 THR T h < T 0 0 -157.9 999.9 999.9 999.9 999.9 93.7 72 -1.5 0 0.0 0 0.0 0 0.0 5 23
1dnyA.pdb
1DNY LIGASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SSHHHHHHHHHHHHHHT SS SS TTSS SSHHHHHHHHHHHHH HHHHHHS SHHHHHHHHH Kabs/Sand
chirality ---+-+++++++++++++-+-----++--++-+---++++++++++++++-+-++-++++++++-++++++++ chirality
bends SSSSSSSSSSSSSSSS SS SS SSSS SSSSSSSSSSSSSSS SSSSSSS SSSSSSSSS bends
turns TTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTT TTTTTTTT TTTTTTTTTTT turns
5-turns >5>55<5< 5-turns
3-turns >33< >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >>>>XXXXXXXX<<<< >>>>XXXXXXX<<<< >>>><<<< >>>>XXX<<<< 4-turns
summary ShHHHHHHHHHHHHHHhtSS SS tTTtS ShHHHHHHHHHHHHHh hHHHHHHh hHHHHHHHHHh summary
sequence YVAPTNAVESKLAEIWERVLGVSGIGILDNFFQIGGHSLKAMAVAAQVHREYQVELPLKVLFAQPTIKALAQYVAT sequence
10 20 30 40 50 60 70