Secondary structure calculation program - copyright by David Keith Smith, 1989
1a1w-.pdb
1A1W APOPTOSIS MOL_ID: 1; MOL_ID: 1;
Sequence length - 83
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 0 999.9 106.8 -179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 15
2 2 ASP D h > > T - 0 0 -175.6 82.4 -179.9 -170.3 999.9 108.2 0 0.0 6 -1.7 0 0.0 5 -0.5 6 23
3 3 PRO P H H > 3 TS+ 0 0 -46.7 -41.5 -179.6 54.2 92.6 32.1 0 0.0 7 -1.6 0 0.0 0 0.0 8 26
4 4 PHE F H H > 3 TS+ 0 0 -64.7 -42.9 -180.0 56.7 102.2 20.7 0 0.0 8 -1.6 0 0.0 0 0.0 11 40
5 5 LEU L H H > X TS+ 0 0 -54.7 -45.7 179.6 47.7 108.0 19.4 2 -0.5 9 -1.6 0 0.0 8 -0.6 9 37
6 6 VAL V H H X 3 TS+ 0 0 -63.7 -33.1 179.9 58.5 106.8 28.7 2 -1.7 10 -1.6 0 0.0 0 0.0 8 31
7 7 LEU L H H X 3 TS+ 0 0 -66.5 -27.8 -179.9 50.2 105.1 34.7 3 -1.6 11 -1.9 0 0.0 0 0.0 11 39
8 8 LEU L H H X < TS+ 0 0 -80.0 -30.9 179.9 54.7 106.1 33.3 4 -1.6 12 -1.2 5 -0.6 0 0.0 11 51
9 9 HIS H H H X TS+ 0 0 -70.8 -31.5 -180.0 41.8 114.1 31.2 5 -1.6 13 -0.7 0 0.0 0 0.0 9 33
10 10 SER S H H X > TS+ 0 0 -79.8 -56.1 -179.9 45.7 115.4 15.6 6 -1.6 13 -1.2 0 0.0 14 -0.9 8 32
11 11 VAL V H H < 3 TS+ 0 0 -58.4 -24.0 180.0 72.3 101.4 37.1 7 -1.9 0 0.0 0 0.0 0 0.0 10 40
12 12 SER S H H X > TS+ 0 0 -58.9 -41.3 -179.9 49.4 95.8 22.3 8 -1.2 15 -1.4 0 0.0 16 -1.1 11 39
13 13 SER S H H < < TS+ 0 0 -68.9 -25.7 -179.9 55.6 107.6 36.3 10 -1.2 0 0.0 9 -0.7 0 0.0 7 27
14 14 SER S T h < 3 TS+ 0 0 -89.8 13.9 179.8 60.7 101.4 73.2 10 -0.9 0 0.0 0 0.0 0 0.0 7 29
15 15 LEU L T h > < TS- 0 0 -104.8 -44.4 179.8 -177.4 78.2 36.7 12 -1.4 19 -1.9 0 0.0 0 0.0 11 40
16 16 SER S H H X T - 0 0 66.8 174.0 179.9 -59.6 57.3 87.1 12 -1.1 20 -2.0 0 0.0 0 0.0 9 28
17 17 SER S H H > TS+ 0 0 -64.6 -15.7 -179.9 65.8 134.6 44.6 0 0.0 21 -1.3 0 0.0 0 0.0 7 23
18 18 SER S H H > TS+ 0 0 -71.3 -60.2 -179.8 32.9 107.8 7.9 0 0.0 22 -1.6 0 0.0 0 0.0 7 24
19 19 GLU E H H X TS+ 0 0 -64.9 -34.2 180.0 56.1 118.5 27.8 15 -1.9 23 -2.0 0 0.0 0 0.0 8 41
20 20 LEU L H H X TS+ 0 0 -66.2 -32.0 -180.0 52.1 105.5 30.0 16 -2.0 24 -1.1 0 0.0 0 0.0 11 44
21 21 THR T H H X TS+ 0 0 -72.8 -33.3 -179.9 48.2 110.8 30.4 17 -1.3 25 -1.7 0 0.0 0 0.0 8 34
22 22 GLU E H H X TS+ 0 0 -70.6 -64.7 -179.9 41.0 114.5 5.7 18 -1.6 26 -1.9 0 0.0 0 0.0 9 35
23 23 LEU L H H X TS+ 0 0 -54.2 -26.6 179.9 59.5 113.4 35.1 19 -2.0 27 -1.3 0 0.0 0 0.0 11 48
24 24 LYS K H H X TS+ 0 0 -69.2 -45.1 -180.0 49.0 103.2 19.1 20 -1.1 28 -1.5 0 0.0 0 0.0 9 43
25 25 TYR Y H H < > TS+ 0 0 -59.2 -52.0 180.0 46.0 113.1 14.3 21 -1.7 28 -0.8 0 0.0 0 0.0 7 30
26 26 LEU L H H X 3 TS+ 0 0 -61.7 -27.3 180.0 61.3 107.0 34.2 22 -1.9 30 -0.7 0 0.0 0 0.0 9 32
27 27 CYS C H H X 3>TS+ 0 0 -68.5 -32.5 180.0 100.9 76.2 30.0 23 -1.3 32 -1.7 0 0.0 31 -1.2 11 38
28 28 LEU L H H < <5TS- 0 0 -54.8 97.4 180.0 -1.5 107.2 107.9 24 -1.5 0 0.0 25 -0.8 0 0.0 10 24
29 29 GLY G H H 4 5TS+ 0 0 111.4 -41.6 -180.0 70.1 128.1 100.2 0 0.0 0 0.0 0 0.0 0 0.0 7 20
30 30 ARG R H H < 5TS+ 0 0 -73.4 -60.3 -180.0 8.2 121.8 9.5 26 -0.7 0 0.0 0 0.0 0 0.0 6 29
31 31 VAL V T h < 5TS- 0 0 -89.7 -37.1 180.0 -97.3 120.3 32.4 27 -1.2 0 0.0 0 0.0 0 0.0 7 38
32 32 GLY G t TS+ 0 0 -96.9 -36.7 180.0 56.3 114.1 35.8 0 0.0 37 -1.7 0 0.0 0 0.0 9 22
34 34 ARG R H H > TS+ 0 0 -64.6 -30.6 -180.0 59.9 102.0 31.5 0 0.0 38 -1.3 0 0.0 0 0.0 6 22
35 35 LYS K H H > TS+ 0 0 -64.3 -43.1 -180.0 45.3 106.3 20.9 0 0.0 39 -1.6 0 0.0 0 0.0 10 33
36 36 LEU L H H 4 TS+ 0 0 -69.4 -32.5 180.0 63.1 104.6 30.3 0 0.0 0 0.0 0 0.0 0 0.0 12 32
37 37 GLU E H H < TS+ 0 0 -61.0 -31.9 -180.0 40.9 109.3 30.3 33 -1.7 0 0.0 0 0.0 0 0.0 7 27
38 38 ARG R H H < TS+ 0 0 -85.8 -29.6 -180.0 93.1 98.4 36.5 34 -1.3 0 0.0 0 0.0 0 0.0 8 23
39 39 VAL V h < T + 0 0 -57.1 163.3 179.9 157.8 39.2 96.0 35 -1.6 0 0.0 0 0.0 0 0.0 10 35
40 40 GLN Q S S S+ 0 0 -156.0 -45.0 179.9 5.7 73.2 70.2 0 0.0 0 0.0 0 0.0 0 0.0 7 31
41 41 SER S S S S- 0 0 -115.9 -59.3 179.9 -91.6 102.7 43.2 0 0.0 0 0.0 0 0.0 0 0.0 9 30
42 42 GLY G S h > TS+ 0 0 172.4 -49.8 179.9 76.0 109.0 90.6 0 0.0 46 -1.8 0 0.0 0 0.0 10 46
43 43 LEU L H H > TS+ 0 0 -56.8 -22.5 -180.0 66.1 91.8 38.5 0 0.0 47 -1.3 0 0.0 0 0.0 10 42
44 44 ASP D H H > > TS+ 0 0 -65.5 -52.1 -180.0 41.4 103.3 12.9 0 0.0 48 -1.7 0 0.0 47 -0.6 10 43
45 45 LEU L H H > 3 TS+ 0 0 -64.0 -33.2 -180.0 53.7 114.5 29.1 0 0.0 49 -2.0 0 0.0 0 0.0 11 56
46 46 PHE F H H X 3 TS+ 0 0 -73.1 -21.9 -180.0 54.0 105.9 40.1 42 -1.8 50 -1.4 0 0.0 0 0.0 10 56
47 47 SER S H H X < TS+ 0 0 -79.9 -36.5 179.9 45.4 109.9 28.8 43 -1.3 51 -1.3 44 -0.6 0 0.0 9 40
48 48 MET M H H X TS+ 0 0 -71.2 -50.3 180.0 45.5 115.3 15.5 44 -1.7 52 -1.8 0 0.0 0 0.0 10 35
49 49 LEU L H H < >TS+ 0 0 -59.1 -44.0 180.0 49.2 114.4 20.5 45 -2.0 54 -0.9 0 0.0 55 -0.8 10 43
50 50 LEU L H H < 5TS+ 0 0 -66.0 -28.3 180.0 61.5 104.5 33.6 46 -1.4 0 0.0 0 0.0 0 0.0 10 37
51 51 GLU E H H < 5TS- 0 0 -63.9 -47.3 180.0 -27.5 134.5 17.2 47 -1.3 0 0.0 0 0.0 0 0.0 7 26
52 52 GLN Q T h < 5TS+ 0 0 -171.6 97.7 -180.0 64.8 115.5 122.3 48 -1.8 0 0.0 0 0.0 0 0.0 7 23
53 53 ASN N T T 5TS- 0 0 -177.0 -72.5 180.0 -36.3 109.7 96.5 0 0.0 0 0.0 0 0.0 0 0.0 7 27
54 54 ASP D S t T - 59 0 -165.9 170.1 179.9 -78.2 67.1 169.4 59 -0.7 59 -1.8 0 0.0 0 0.0 9 33
57 57 PRO P T T 3 TS+ 0 0 -48.0 -29.1 180.0 13.8 133.8 39.6 0 0.0 0 0.0 0 0.0 0 0.0 11 32
58 58 GLY G T T 3 TS+ 0 0 -144.2 48.2 -180.0 68.7 119.5 101.5 0 0.0 0 0.0 0 0.0 0 0.0 7 30
59 59 HIS H B B A < T + 56 0 -167.7 91.6 180.0 131.0 39.9 120.9 56 -1.8 56 -0.7 0 0.0 0 0.0 8 32
60 60 THR T h > T + 0 0 -139.6 44.8 -179.9 132.2 21.3 100.3 0 0.0 64 -1.8 0 0.0 0 0.0 13 39
61 61 GLU E H H > TS+ 0 0 -69.2 -24.9 -179.9 55.5 75.4 37.1 0 0.0 65 -1.0 0 0.0 0 0.0 8 33
62 62 LEU L H H > TS+ 0 0 -72.2 -58.3 -179.8 36.2 113.1 10.0 54 -0.7 66 -1.7 0 0.0 0 0.0 8 40
63 63 LEU L H H > > TS+ 0 0 -59.5 -56.6 -179.7 46.6 120.8 10.8 0 0.0 67 -1.7 0 0.0 66 -0.5 9 63
64 64 ARG R H H X 3 TS+ 0 0 -56.0 -32.0 179.9 62.2 106.3 30.5 60 -1.8 68 -1.6 0 0.0 0 0.0 11 50
65 65 GLU E H H X 3 TS+ 0 0 -60.7 -44.4 179.8 50.6 101.4 18.7 61 -1.0 69 -1.5 0 0.0 0 0.0 8 37
66 66 LEU L H H X < TS+ 0 0 -59.9 -42.0 179.7 54.0 107.0 21.4 62 -1.7 70 -1.6 63 -0.5 0 0.0 10 41
67 67 LEU L H H X >TS+ 0 0 -61.9 -30.2 179.8 59.6 102.3 31.1 63 -1.7 72 -1.7 0 0.0 71 -0.7 12 43
68 68 ALA A H H < >5TS+ 0 0 -65.6 -37.9 179.6 50.6 103.1 24.8 64 -1.6 71 -0.8 0 0.0 0 0.0 9 28
69 69 SER S H H < 35TS+ 0 0 -67.8 -32.8 179.8 55.7 106.3 29.5 65 -1.5 0 0.0 0 0.0 0 0.0 7 25
70 70 LEU L H H < 35TS- 0 0 -73.2 -13.8 -179.9 -128.6 108.6 47.7 66 -1.6 0 0.0 0 0.0 0 0.0 8 28
71 71 ARG R T h < <5T + 0 0 68.8 38.9 179.9 154.4 54.0 25.1 68 -0.8 0 0.0 67 -0.7 0 0.0 6 21
72 72 ARG R t TS+ 0 0 -156.4 -46.7 180.0 50.6 75.2 70.4 0 0.0 77 -1.3 0 0.0 0 0.0 6 22
74 74 ASP D H H > TS+ 0 0 -72.4 -37.0 -180.0 45.9 115.0 26.9 0 0.0 78 -1.8 0 0.0 0 0.0 6 29
75 75 LEU L H H > TS+ 0 0 -73.3 -37.1 -179.9 47.5 114.4 27.2 0 0.0 79 -1.8 0 0.0 0 0.0 11 43
76 76 LEU L H H > TS+ 0 0 -75.1 -23.8 -179.8 53.9 110.6 38.9 0 0.0 80 -1.3 0 0.0 0 0.0 11 35
77 77 ARG R H H X TS+ 0 0 -76.8 -44.9 -179.9 40.2 112.9 21.4 73 -1.3 81 -1.2 0 0.0 0 0.0 8 30
78 78 ARG R H H X TS+ 0 0 -68.1 -55.2 -179.9 43.1 120.4 10.8 74 -1.8 82 -1.8 0 0.0 0 0.0 10 34
79 79 VAL V H H X TS+ 0 0 -55.5 -53.1 -179.8 48.6 115.6 14.9 75 -1.8 83 -1.7 0 0.0 0 0.0 13 45
80 80 ASP D H H < TS+ 0 0 -58.6 -27.2 -179.9 62.0 106.4 34.7 76 -1.3 0 0.0 0 0.0 0 0.0 9 34
81 81 ASP D H H < TS+ 0 0 -63.7 -60.8 -179.8 39.1 106.9 5.9 77 -1.2 0 0.0 0 0.0 0 0.0 6 29
82 82 PHE F H H < T 0 0 -61.0 -23.9 -179.9 999.9 999.9 37.3 78 -1.8 0 0.0 0 0.0 0 0.0 10 30
83 83 GLU E h < T 0 0 -69.5 999.9 999.9 999.9 999.9 24.4 79 -1.7 0 0.0 0 0.0 0 0.0 10 31
1a1w-.pdb
1A1W APOPTOSIS MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand HHHHHHHHHHHTTHHHHHHHHHHHHHHHT SHHHHH SSSHHHHHHHHHTTS BTTB HHHHHHHHHHT SHHHHHHHHH Kabs/Sand
chirality -++++++++++++--+++++++++++-++--++++++++-+++++++++-+-++-+++++++++++++-+-+++++++++ chirality
bends SSSSSSSSSSSSS SSSSSSSSSSSSSSS SSSSSS SSSSSSSSSSSSSSS SS SSSSSSSSSS SSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< >5555< >5555< 5-turns
3-turns >33X33< >3><3< >33< >33< >33< >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 A A bridge-1
sheets sheets
4-turns >>>>XXXXXX>>XXXXXX>>4<<< >>>>XXX<<<< >>>>XXXX<<<< >>>>XXX<<<< 4-turns
summary hHHHHHHHHHHHhhHHHHHHHHHHHHHHHhthHHHHHhSShHHHHHHHHHhTt BTTBhHHHHHHHHHHhthHHHHHHHHHh summary
sequence MDPFLVLLHSVSSSLSSSELTELKYLCLGRVGKRKLERVQSGLDLFSMLLEQNDLEPGHTELLRELLASLRRHDLLRRVDDFE sequence
10 20 30 40 50 60 70 80