Secondary structure calculation program - copyright by David Keith Smith, 1989
1ayj-.pdb
1AYJ FUNGICIDE MOL_ID: 1; MOL_ID: 1;
Sequence length - 50
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 LYS K 0 0 999.9 69.5 -179.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 4 12
2 3 LEU L - 0 0 -96.8 146.5 174.1 -146.0 999.9 137.5 0 0.0 0 0.0 0 0.0 0 0.0 7 20
3 4 CYS C E E AA - 48 0 -113.4 121.6 -169.7 -143.5 12.5 164.9 48 -2.8 48 -2.5 0 0.0 5 -1.7 9 25
4 5 GLU E E E AA + 47 0 -89.4 62.5 -177.4 167.2 36.1 120.4 0 0.0 0 0.0 0 0.0 0 0.0 8 35
5 6 ARG R E E AA - 46 0 -76.6 146.3 166.2 -104.3 49.0 120.2 3 -1.7 46 -2.8 46 -1.0 0 0.0 9 38
6 7 PRO P E E AA S- 45 0 -62.0 135.6 -168.6 -70.2 74.0 126.5 0 0.0 0 0.0 0 0.0 0 0.0 11 46
7 8 SER S e - 0 0 -42.8 138.3 -179.4 -126.0 39.2 86.5 44 -3.2 0 0.0 10 -0.5 0 0.0 12 44
8 9 GLY G S S S+ 0 0 -51.3 -41.3 175.0 23.9 112.2 29.1 0 0.0 0 0.0 0 0.0 0 0.0 8 36
9 10 THR T S S S+ 0 0 -84.1 -72.5 -175.3 47.6 125.5 21.3 0 0.0 11 -2.5 0 0.0 0 0.0 7 31
10 11 TRP W + 0 0 -75.5 71.0 -177.2 166.1 67.7 111.9 0 0.0 12 -2.0 0 0.0 7 -0.5 12 38
11 12 SER S + 0 0 -87.3 63.5 -175.0 44.9 54.3 115.2 9 -2.5 0 0.0 0 0.0 0 0.0 9 36
12 13 GLY G S S S- 0 0 -173.9 -166.7 -177.9 -14.6 97.3 157.7 10 -2.0 44 -2.6 0 0.0 0 0.0 8 32
13 14 VAL V - 0 0 -61.7 137.6 -170.2 -175.2 47.1 108.1 0 0.0 0 0.0 0 0.0 0 0.0 9 32
14 15 CYS C - 0 0 -103.9 -59.2 -170.0 -177.5 14.1 30.0 0 0.0 0 0.0 0 0.0 0 0.0 11 33
15 16 GLY G S S S+ 0 0 54.6 15.1 179.7 66.3 73.1 53.5 0 0.0 0 0.0 0 0.0 0 0.0 7 29
16 17 ASN N h > T - 0 0 -168.2 107.6 -176.4 -169.6 57.1 132.4 0 0.0 20 -2.6 0 0.0 0 0.0 8 28
17 18 ASN N H H > TS+ 0 0 -60.9 -52.8 -175.9 51.7 89.8 23.8 0 0.0 21 -3.0 0 0.0 0 0.0 12 32
18 19 ASN N H H > TS+ 0 0 -54.9 -52.3 176.9 41.3 115.4 24.1 0 0.0 22 -2.8 0 0.0 0 0.0 8 27
19 20 ALA A H H > TS+ 0 0 -60.6 -53.2 -179.1 53.9 113.1 19.8 0 0.0 23 -2.5 0 0.0 0 0.0 7 33
20 21 CYS C H H X TS+ 0 0 -48.4 -56.7 172.9 42.3 114.1 20.2 16 -2.6 24 -2.8 0 0.0 0 0.0 16 40
21 22 LYS K H H X TS+ 0 0 -47.2 -63.4 -173.3 43.7 119.5 19.4 17 -3.0 25 -2.5 0 0.0 0 0.0 14 39
22 23 ASN N H H X TS+ 0 0 -53.3 -68.8 177.6 45.4 115.6 12.9 18 -2.8 26 -2.8 0 0.0 0 0.0 9 31
23 24 GLN Q H H X TS+ 0 0 -42.0 -49.3 -179.9 52.3 113.8 32.4 19 -2.5 27 -2.8 0 0.0 0 0.0 10 36
24 25 CYS C H H X TS+ 0 0 -56.0 -61.5 -170.2 30.5 119.4 13.9 20 -2.8 28 -1.3 0 0.0 0 0.0 17 40
25 26 ILE I H H < TS+ 0 0 -78.1 -15.5 178.4 56.5 119.8 47.1 21 -2.5 0 0.0 0 0.0 0 0.0 12 34
26 27 ASN N H H < TS+ 0 0 -77.8 -52.5 174.6 24.8 122.1 16.5 22 -2.8 0 0.0 0 0.0 0 0.0 7 25
27 28 LEU L H H < TS+ 0 0 -75.0 -71.6 179.4 26.4 135.1 10.9 23 -2.8 0 0.0 0 0.0 0 0.0 7 26
28 29 GLU E S h < TS- 0 0 -86.2 -178.9 -167.2 -115.8 87.7 96.7 24 -1.3 0 0.0 0 0.0 0 0.0 9 31
29 30 LYS K + 0 0 -113.9 13.7 169.3 138.1 60.0 78.5 0 0.0 0 0.0 0 0.0 0 0.0 8 28
30 31 ALA A - 0 0 -43.5 165.3 -174.5 -122.3 55.0 86.1 0 0.0 0 0.0 0 0.0 0 0.0 11 33
31 32 ARG R S S S- 0 0 -86.9 -74.5 169.4 -2.1 79.6 12.7 47 -2.7 0 0.0 0 0.0 0 0.0 9 32
32 33 HIS H e - 0 0 -108.3 165.7 170.0 -173.4 61.9 143.8 0 0.0 47 -3.0 0 0.0 0 0.0 10 37
33 34 GLY G E E AB + 46 0 -148.5 162.0 -177.8 173.6 5.8 158.3 0 0.0 0 0.0 0 0.0 0 0.0 16 43
34 35 SER S E E AB - 45 0 -169.8 155.2 -175.2 -102.0 45.2 161.6 45 -2.7 36 -2.2 0 0.0 45 -1.5 12 42
35 36 CYS C E E AB - 44 0 -84.3 61.1 -173.8 -172.5 55.6 115.5 0 0.0 0 0.0 0 0.0 0 0.0 15 37
36 37 ASN N E E AB - 43 0 -62.0 151.7 177.0 -144.3 13.1 101.3 34 -2.2 43 -2.5 43 -0.5 0 0.0 9 33
37 38 TYR Y + 0 0 -83.2 -123.6 -167.9 129.8 40.4 49.6 0 0.0 0 0.0 0 0.0 0 0.0 8 25
38 39 VAL V - 0 0 69.2 154.3 178.8 -12.3 66.9 74.0 0 0.0 0 0.0 0 0.0 0 0.0 6 19
39 40 PHE F S S S+ 0 0 -52.6 150.6 -10.0 9.4 120.0 99.4 0 0.0 0 0.0 0 0.0 0 0.0 5 15
40 41 PRO P S S S- 0 0 -81.6 -53.6 -178.6 -32.2 120.1 131.8 0 0.0 0 0.0 0 0.0 0 0.0 5 15
41 42 ALA A S S S- 0 0 -115.2 176.1 172.8 -69.2 78.0 125.4 0 0.0 0 0.0 0 0.0 0 0.0 7 19
42 43 HIS H - 0 0 -64.8 148.1 177.4 -172.2 52.3 113.6 0 0.0 0 0.0 0 0.0 0 0.0 12 29
43 44 LYS K E E A B - 0 36 -145.0 152.9 -173.3 -97.7 36.2 168.1 36 -2.5 45 -1.9 0 0.0 36 -0.5 13 35
44 45 CYS C E E A B - 0 35 -76.3 83.1 -179.7 -172.7 47.6 118.9 12 -2.6 7 -3.2 0 0.0 0 0.0 18 44
45 46 ILE I E E AAB - 6 34 -78.5 141.2 -178.5 -172.8 1.7 122.4 43 -1.9 34 -2.7 34 -1.5 0 0.0 13 46
46 47 CYS C E E AAB - 5 33 -142.7 141.3 -167.9 -131.2 21.2 173.9 5 -2.8 5 -1.0 0 0.0 48 -0.8 17 45
47 48 TYR Y E E AA - 4 0 -102.3 99.7 178.1 -175.3 23.5 145.2 32 -3.0 31 -2.7 0 0.0 0 0.0 12 36
48 49 PHE F E E AA - 3 0 -95.2 137.6 179.9 -116.2 35.9 145.1 3 -2.5 3 -2.8 46 -0.8 50 -2.3 12 32
49 50 PRO P 0 0 -72.8 74.8 -175.5 999.9 999.9 114.6 0 0.0 0 0.0 0 0.0 0 0.0 8 21
50 51 CYS C 0 0 -75.0 999.9 999.9 999.9 999.9 107.8 48 -2.3 0 0.0 0 0.0 0 0.0 5 17
1ayj-.pdb
1AYJ FUNGICIDE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEE SS S S HHHHHHHHHHHS S EEEE SSS EEEEEE Kabs/Sand
chirality --+---++++---+-+++++++++++-+---+---+-+--------- chirality
bends S SS S S SSSSSSSSSSSS S SSS bends
turns TTTTTTTTTTTTT turns
5-turns 5-turns
3-turns 3-turns
bridge-2 BBBB bridge-2
bridge-1 AAAA BBBB AAAA bridge-1
sheets AAAA AAAA AAAAAA sheets
4-turns >>>>XXXXX<<<< 4-turns
summary EEEEeSS S ShHHHHHHHHHHHh SeEEEE SSS EEEEEE summary
sequence KLCERPSGTWSGVCGNNNACKNQCINLEKARHGSCNYVFPAHKCICYFPC sequence
10 20 30 40 50