Secondary structure calculation program - copyright by David Keith Smith, 1989
1sh1-.pdb
1SH1 NEUROTOXIN NEUROTOXIN I (SH I) (NMR, MINIMIZED AVERAGE STRUCT SEA ANEMONE (STICHODACTYLA $HELIANTHUS)
Sequence length - 48
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 ALA A e 0 0 999.9 140.2 -178.0 999.9 999.9 999.9 0 0.0 21 -1.8 0 0.0 0 0.0 4 24
2 2 ALA A E E AA - 20 0 -76.9 121.9 -178.7 -173.0 999.9 122.6 0 0.0 0 0.0 0 0.0 0 0.0 8 30
3 3 CYS C E E AA - 19 0 -117.0 146.2 178.6 -116.9 23.6 149.6 19 -3.1 18 -1.5 0 0.0 19 -1.4 10 36
4 4 LYS K E E AA - 17 0 -87.0 140.3 -170.1 -123.1 34.5 127.5 0 0.0 6 -0.5 0 0.0 0 0.0 11 34
5 5 CYS C e + 0 0 -101.8 129.1 168.1 178.5 31.2 141.1 16 -1.6 0 0.0 0 0.0 0 0.0 12 36
6 6 ASP D S S S+ 0 0 -76.4 -48.5 174.3 59.4 93.2 22.1 33 -1.6 8 -2.0 4 -0.5 0 0.0 6 28
7 7 ASP D S S S- 0 0 -82.0 72.1 -177.0 -173.8 80.9 126.3 33 -2.4 9 -2.0 0 0.0 0 0.0 7 29
8 8 GLU E - 0 0 -77.9 73.0 177.9 -168.1 10.7 125.3 6 -2.0 0 0.0 0 0.0 0 0.0 8 29
9 9 GLY G - 0 0 -58.8 157.7 -177.5 -100.3 35.3 106.6 7 -2.0 0 0.0 0 0.0 0 0.0 5 30
10 10 PRO P S S S+ 0 0 -58.2 -13.0 -170.5 91.6 101.5 50.6 0 0.0 12 -1.7 0 0.0 0 0.0 4 21
11 11 ASP D + 0 0 -88.7 50.5 -178.6 163.8 50.1 99.5 0 0.0 13 -1.1 0 0.0 0 0.0 5 25
12 12 ILE I + 0 0 -76.1 89.6 173.3 160.3 5.0 122.6 10 -1.7 0 0.0 0 0.0 0 0.0 9 24
13 13 ARG R S S S- 0 0 -72.3 -32.6 -172.4 -4.6 79.5 49.7 11 -1.1 0 0.0 0 0.0 0 0.0 5 20
14 14 THR T S S S- 0 0 -125.3 -83.1 -174.0 -54.5 111.2 57.1 0 0.0 0 0.0 0 0.0 0 0.0 6 19
15 15 ALA A S S S- 0 0 -150.4 -171.0 160.3 -63.4 74.0 133.8 17 -0.7 0 0.0 0 0.0 0 0.0 6 20
16 16 PRO P S e S+ 0 0 -54.7 -30.2 168.2 86.1 120.4 43.0 0 0.0 5 -1.6 0 0.0 18 -1.2 8 28
17 17 LEU L E E AA + 4 0 -73.2 87.5 180.0 111.6 54.7 138.6 0 0.0 15 -0.7 0 0.0 0 0.0 9 29
18 18 THR T E E A* + 0 0 -127.0 -39.8 -178.4 91.5 45.4 62.3 3 -1.5 0 0.0 16 -1.2 0 0.0 13 35
19 19 GLY G E E AA - 3 0 -66.0 152.8 173.0 -139.3 62.1 100.5 3 -1.4 3 -3.1 0 0.0 0 0.0 14 43
20 20 THR T E E AAB - 2 44 -114.6 140.8 173.8 -111.9 22.7 157.2 44 -3.0 44 -2.5 0 0.0 22 -0.8 10 43
21 21 VAL V E E A B - 0 43 -71.2 103.6 178.9 -167.9 40.3 136.2 1 -1.8 0 0.0 0 0.0 0 0.0 12 34
22 22 ASP D E E A B - 0 42 -101.6 135.4 -175.8 -112.6 22.1 147.8 42 -3.2 42 -2.6 20 -0.8 0 0.0 10 33
23 23 LEU L E E A B S- 0 41 -79.7 129.9 -175.9 -30.8 77.7 127.0 0 0.0 25 -1.5 0 0.0 0 0.0 8 28
24 24 GLY G S e S- 0 0 69.2 -79.4 -175.7 -0.8 128.3 129.9 40 -2.6 0 0.0 0 0.0 0 0.0 7 22
25 25 SER S S S S- 0 0 -122.1 -167.6 -178.6 -85.0 84.0 105.0 23 -1.5 0 0.0 0 0.0 0 0.0 7 27
26 26 CYS C - 0 0 -115.5 154.3 -173.0 -124.6 33.5 145.5 0 0.0 0 0.0 0 0.0 0 0.0 12 29
27 27 ASN N t > T - 0 0 -95.4 166.7 175.9 -67.6 44.3 105.3 0 0.0 30 -2.5 0 0.0 0 0.0 6 23
28 28 ALA A T T 3 TS+ 0 0 -57.5 120.2 -175.1 14.1 126.2 112.6 0 0.0 0 0.0 0 0.0 0 0.0 4 17
29 29 GLY G T e 3 TS+ 0 0 85.2 5.4 178.3 113.5 101.6 66.0 0 0.0 47 -1.8 0 0.0 31 -0.7 7 19
30 30 TRP W E E AC < T - 46 0 -112.4 103.4 -176.7 -169.8 48.6 154.3 27 -2.5 0 0.0 0 0.0 0 0.0 10 33
31 31 GLU E E E AC - 45 0 -100.0 145.0 -175.3 -85.0 33.6 133.8 45 -2.5 45 -2.9 29 -0.7 0 0.0 10 36
32 32 LYS K E E AC + 44 0 -59.3 116.9 176.3 162.8 45.7 107.5 0 0.0 0 0.0 0 0.0 0 0.0 11 40
33 33 CYS C E E A* S+ 0 0 -94.0 -52.9 167.7 8.6 90.2 42.5 43 -2.8 7 -2.4 0 0.0 6 -1.6 13 41
34 34 ALA A E E AC S- 43 0 -132.3 98.3 -172.1 -153.7 79.0 151.4 43 -1.9 43 -2.7 0 0.0 0 0.0 13 37
35 35 SER S E E A* S+ 0 0 -44.3 -43.0 169.6 21.0 82.6 38.1 0 0.0 0 0.0 0 0.0 0 0.0 8 33
36 36 TYR Y E E A* + 0 0 -126.9 139.1 177.2 154.7 64.8 167.0 0 0.0 0 0.0 0 0.0 0 0.0 7 28
37 37 TYR Y E E A* - 0 0 -121.0 -76.1 178.7 -4.4 64.6 60.4 41 -1.5 0 0.0 0 0.0 0 0.0 9 31
38 38 THR T E E AC > TS- 41 0 -125.2 157.5 180.0 -69.8 93.1 148.8 41 -1.8 41 -3.0 0 0.0 0 0.0 6 25
39 39 ILE I T T 3 TS+ 0 0 -7.0 -75.4 177.5 5.6 126.6 56.2 0 0.0 0 0.0 0 0.0 0 0.0 4 14
40 40 ILE I T e 3 TS+ 0 0 -115.7 37.6 -178.5 84.1 118.8 97.3 0 0.0 24 -2.6 0 0.0 0 0.0 6 18
41 41 ALA A E E ABC< T - 23 38 -146.8 133.4 178.7 -174.2 49.2 172.9 38 -3.0 38 -1.8 0 0.0 37 -1.5 12 28
42 42 ASP D E E AB* - 22 0 -122.0 156.2 179.6 -111.8 29.2 146.9 22 -2.6 22 -3.2 0 0.0 44 -0.7 16 33
43 43 CYS C E E ABC + 21 34 -100.2 116.2 177.3 178.4 37.1 146.5 34 -2.7 33 -2.8 0 0.0 34 -1.9 18 40
44 44 CYS C E E ABC - 20 32 -122.8 141.3 -177.6 -146.2 19.0 151.2 20 -2.5 20 -3.0 42 -0.7 0 0.0 15 42
45 45 ARG R E E A C - 0 31 -106.9 118.8 171.5 -135.1 15.9 162.7 31 -2.9 31 -2.5 0 0.0 47 -1.1 11 43
46 46 LYS K E E A C + 0 30 -74.2 96.8 -179.6 174.1 40.9 138.1 0 0.0 0 0.0 0 0.0 0 0.0 8 37
47 47 LYS K e 0 0 -113.8 135.6 172.7 999.9 999.9 157.8 29 -1.8 0 0.0 45 -1.1 0 0.0 7 28
48 48 LYS K 0 0 -88.3 999.9 999.9 999.9 999.9 39.3 0 0.0 0 0.0 0 0.0 0 0.0 3 18
1sh1-.pdb
1SH1 NEUROTOXIN NEUROTOXIN I (SH I) (NMR, MINIMIZED AVERAGE STRUCT SEA ANEMONE (STICHODACTYLA $HELIANTHUS)
author author
Kabs/Sand EEE SS S SSSSEEEEEEESS TTEEEEEEEEETTEEEEEE Kabs/Sand
chirality ---++---+++---+++---------++--++-++--++--+--+ chirality
bends SS S SSSS SSS SS SSS SSS bends
turns TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< 3-turns
bridge-2 BBBB C*CCCC bridge-2
bridge-1 AAA A*AA CCC*C***C BBBB bridge-1
sheets AAA AAAAAAA AAAAAAAAA AAAAAA sheets
4-turns 4-turns
summary eEEEeSS S SSSeEEEEEEEeS tTeEEEEEEEEETeEEEEEEe summary
sequence AACKCDDEGPDIRTAPLTGTVDLGSCNAGWEKCASYYTIIADCCRKKK sequence
10 20 30 40