Secondary structure calculation program - copyright by David Keith Smith, 1989
1wkt-.pdb
1WKT TOXIN MOL_ID: 1; MOL_ID: 1;
Sequence length - 88
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 GLY G 0 0 999.9 -176.7 -176.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 4 20
2 2 ASP D - 0 0 69.1 126.6 167.5 -94.9 999.9 48.6 0 0.0 41 -0.6 0 0.0 0 0.0 6 20
3 3 GLY G + 0 0 -54.6 153.3 170.0 149.2 54.0 108.7 0 0.0 0 0.0 0 0.0 0 0.0 10 31
4 4 TYR Y e - 0 0 -176.7 160.7 172.2 -148.3 41.3 151.9 0 0.0 40 -2.7 0 0.0 0 0.0 8 42
5 5 LEU L E E AA + 39 0 -132.9 60.2 178.3 138.0 51.5 119.7 0 0.0 0 0.0 0 0.0 0 0.0 13 52
6 6 ILE I E E AA - 38 0 -94.2 175.2 171.6 -140.6 40.3 112.2 38 -0.5 38 -0.7 0 0.0 0 0.0 14 59
7 7 MET M E E AAA - 37 19 -138.4 166.9 -158.9 -155.8 16.7 156.0 19 -1.0 19 -1.9 0 0.0 0 0.0 13 59
8 8 CYS C E E AA - 36 0 -147.4 162.0 179.4 -126.8 31.4 148.3 36 -3.2 36 -2.0 0 0.0 35 -1.2 16 43
9 9 LYS K S S S+ 0 0 -85.8 -29.5 178.1 16.5 101.9 45.1 0 0.0 0 0.0 0 0.0 0 0.0 11 31
10 10 ASN N S S S- 0 0 -126.1 -166.0 -179.8 -93.1 94.5 124.6 0 0.0 0 0.0 0 0.0 0 0.0 10 28
11 11 CYS C S S S+ 0 0 -93.0 3.3 -164.8 65.8 104.1 65.3 0 0.0 0 0.0 0 0.0 0 0.0 11 31
12 12 ASP D t > > T - 0 0 -139.9 105.8 175.0 -163.0 56.6 157.1 0 0.0 16 -1.3 0 0.0 15 -0.8 9 31
13 13 PRO P T T 4 3 TS+ 0 0 -59.5 -20.9 177.1 66.2 94.6 45.5 0 0.0 0 0.0 0 0.0 0 0.0 9 33
14 14 ASN N T T 4 3 TS+ 0 0 -64.2 -44.1 -174.4 19.4 119.1 19.8 0 0.0 0 0.0 0 0.0 0 0.0 5 20
15 15 THR T T T 4 < TS+ 0 0 -114.0 13.5 177.9 65.2 121.3 70.9 12 -0.8 0 0.0 0 0.0 0 0.0 6 17
16 16 GLY G S t < TS- 0 0 -138.6 133.1 174.1 -120.9 80.1 175.0 12 -1.3 18 -1.3 0 0.0 0 0.0 10 25
17 17 SER S - 0 0 -71.1 94.2 171.6 -170.2 36.6 127.4 0 0.0 0 0.0 0 0.0 0 0.0 8 25
18 18 CYS C - 0 0 -77.5 148.2 174.2 -113.8 26.0 127.1 16 -1.3 0 0.0 0 0.0 0 0.0 9 34
19 19 ASP D B B A - 7 0 -90.3 129.7 178.2 -166.9 23.9 142.4 7 -1.9 7 -1.0 0 0.0 0 0.0 7 36
20 20 TRP W + 0 0 -112.0 59.8 165.3 131.3 40.1 132.2 0 0.0 0 0.0 0 0.0 0 0.0 6 31
21 21 LYS K S S S- 0 0 -92.6 165.7 166.5 -87.9 72.7 130.6 0 0.0 0 0.0 0 0.0 0 0.0 5 29
22 22 GLN Q + 0 0 -73.2 143.8 -172.9 170.0 49.4 132.5 0 0.0 0 0.0 0 0.0 0 0.0 7 30
23 23 ASN N t > T + 0 0 -130.3 -14.1 -172.5 112.9 37.5 68.0 0 0.0 86 -1.5 0 0.0 26 -1.0 12 38
24 24 TRP W T T 3 TS- 0 0 -79.0 112.8 174.0 -15.2 99.2 126.7 0 0.0 0 0.0 0 0.0 0 0.0 8 34
25 25 ASN N T T 3 TS+ 0 0 64.1 44.8 177.8 117.2 109.2 27.4 0 0.0 0 0.0 0 0.0 0 0.0 7 26
26 26 THR T S t < TS- 0 0 -143.3 141.4 178.0 -122.4 71.2 174.0 23 -1.0 28 -1.5 0 0.0 0 0.0 9 28
27 27 CYS C + 0 0 -79.3 77.8 -174.6 180.0 44.3 132.1 0 0.0 0 0.0 0 0.0 0 0.0 10 32
28 28 VAL V E E BB - 84 0 -92.6 127.6 172.3 -144.5 19.1 141.9 84 -2.0 84 -2.2 26 -1.5 0 0.0 10 38
29 29 GLY G E E BB + 83 0 -87.5 139.7 -174.5 175.7 25.6 137.9 0 0.0 0 0.0 0 0.0 0 0.0 10 40
30 30 ILE I e + 0 0 -134.5 165.8 163.7 121.8 13.6 145.2 82 -1.4 0 0.0 0 0.0 0 0.0 10 44
31 31 GLY G + 0 0 166.0 -170.7 171.9 94.6 27.1 154.0 0 0.0 0 0.0 0 0.0 0 0.0 8 36
32 32 ALA A S S S- 0 0 67.8 80.5 177.4 -24.5 113.2 3.8 0 0.0 0 0.0 0 0.0 0 0.0 4 26
33 33 ASN N S S S+ 0 0 71.2 4.2 179.4 131.6 101.9 63.9 0 0.0 35 -0.7 0 0.0 0 0.0 5 27
34 34 VAL V + 0 0 -89.0 111.4 176.8 131.3 12.1 142.5 0 0.0 0 0.0 0 0.0 0 0.0 10 41
35 35 HIS H e + 0 0 -146.4 25.7 177.2 82.2 44.7 82.3 8 -1.2 75 -2.0 33 -0.7 0 0.0 12 43
36 36 TRP W E E AAC - 8 74 -137.5 114.5 169.8 -159.5 51.8 154.6 8 -2.0 8 -3.2 0 0.0 38 -0.8 13 49
37 37 MET M E E AAC - 7 73 -84.5 113.9 -174.4 -175.0 18.2 143.8 73 -2.5 73 -2.0 0 0.0 39 -0.6 12 64
38 38 VAL V E E AAC - 6 72 -119.0 96.9 -159.5 -165.3 10.4 155.6 36 -0.8 6 -0.5 6 -0.7 0 0.0 14 51
39 39 THR T E E AAC - 5 71 -104.2 141.2 -169.1 -136.3 6.0 130.6 71 -1.8 70 -1.5 37 -0.6 71 -1.1 17 53
40 40 GLY G e - 0 0 -91.6 -173.7 -175.1 -91.4 32.8 96.0 4 -2.7 0 0.0 0 0.0 0 0.0 14 42
41 41 GLY G t > T + 0 0 -95.4 35.6 175.7 145.3 66.6 98.6 2 -0.6 44 -1.9 0 0.0 0 0.0 12 27
42 42 SER S T T 3 TS+ 0 0 -31.8 -61.2 -179.9 1.2 91.7 32.3 0 0.0 0 0.0 0 0.0 0 0.0 10 31
43 43 THR T T T > TS- 0 0 -132.4 45.4 -175.1 -137.5 100.7 114.8 0 0.0 46 -2.9 0 0.0 0 0.0 8 23
44 44 ASP D T T < TS+ 0 0 -19.6 104.6 -171.4 28.2 90.6 75.1 41 -1.9 0 0.0 0 0.0 0 0.0 10 22
45 45 GLY G T T 3 TS+ 0 0 129.6 -56.4 -175.1 95.9 99.6 125.0 0 0.0 47 -0.7 0 0.0 0 0.0 7 22
46 46 LYS K S t < TS- 0 0 -74.2 107.1 174.9 -133.4 75.6 122.3 43 -2.9 0 0.0 0 0.0 0 0.0 9 25
47 47 GLN Q - 0 0 -46.9 157.6 166.7 -124.8 9.6 90.6 45 -0.7 0 0.0 0 0.0 0 0.0 11 32
48 48 GLY G E E BD + 67 0 -107.7 134.4 179.6 178.8 33.8 161.5 67 -2.4 67 -2.3 0 0.0 0 0.0 13 43
49 49 CYS C E E BD - 66 0 -133.4 155.4 177.8 -171.2 6.7 161.6 0 0.0 87 -3.0 0 0.0 88 -1.7 11 46
50 50 ALA A E E BDE - 65 86 -142.6 149.6 159.4 -125.3 29.8 171.9 65 -2.4 65 -3.0 0 0.0 52 -0.5 12 50
51 51 THR T E E BDE - 64 85 -84.5 126.4 -172.6 -161.7 38.9 151.9 85 -2.7 85 -2.5 0 0.0 0 0.0 12 44
52 52 ILE I E E BDE - 63 84 -121.2 128.3 -172.6 -153.4 3.8 164.4 63 -2.7 63 -2.6 50 -0.5 0 0.0 14 51
53 53 TRP W E E BDE - 62 83 -111.1 153.7 172.8 -140.4 23.7 140.9 83 -2.3 82 -3.0 0 0.0 83 -0.9 15 41
54 54 GLU E S e S+ 0 0 -67.8 -45.7 -173.4 74.5 83.7 33.1 61 -2.9 0 0.0 0 0.0 0 0.0 14 34
55 55 GLY G S t > TS- 0 0 -75.8 157.4 163.4 -111.1 88.7 111.1 59 -2.7 83 -1.3 0 0.0 58 -0.8 11 27
56 56 SER S T T 3 TS+ 0 0 -78.2 122.5 -175.3 27.3 111.3 141.7 0 0.0 0 0.0 0 0.0 0 0.0 10 26
57 57 GLY G T T 3 TS- 0 0 81.5 41.9 166.8 -71.6 133.9 33.1 0 0.0 0 0.0 0 0.0 0 0.0 9 26
58 58 CYS C S t < TS+ 0 0 45.8 57.0 164.6 119.0 96.7 34.0 55 -0.8 0 0.0 0 0.0 0 0.0 15 32
59 59 VAL V + 0 0 -124.6 176.0 175.1 45.0 47.0 138.9 0 0.0 55 -2.7 0 0.0 0 0.0 9 25
60 60 GLY G S S S- 0 0 90.5 -160.9 177.8 -17.4 102.7 116.6 0 0.0 0 0.0 0 0.0 0 0.0 7 26
61 61 ARG R e - 0 0 -72.9 160.7 173.4 -166.2 68.3 108.9 0 0.0 54 -2.9 0 0.0 0 0.0 7 26
62 62 SER S E E BD - 53 0 -145.1 160.5 162.7 -151.1 19.6 169.1 0 0.0 0 0.0 0 0.0 0 0.0 8 34
63 63 THR T E E BD - 52 0 -110.3 159.5 160.1 -137.4 18.8 148.5 52 -2.6 52 -2.7 0 0.0 65 -0.5 8 32
64 64 THR T E E BD - 51 0 -110.1 111.5 -171.5 -175.3 34.3 174.6 0 0.0 0 0.0 0 0.0 0 0.0 8 36
65 65 MET M E E BD - 50 0 -120.0 122.5 179.7 -169.1 8.4 166.1 50 -3.0 50 -2.4 63 -0.5 0 0.0 8 41
66 66 CYS C E E BD + 49 0 -105.7 152.8 169.9 176.1 6.8 141.1 0 0.0 0 0.0 0 0.0 0 0.0 9 38
67 67 CYS C E E BD - 48 0 -151.9 143.7 -179.9 -106.1 31.3 167.1 48 -2.3 48 -2.4 0 0.0 0 0.0 10 39
68 68 PRO P - 0 0 -64.8 172.2 -172.0 -82.2 48.2 90.6 0 0.0 0 0.0 0 0.0 0 0.0 10 34
69 69 ALA A S S S+ 0 0 -86.0 135.8 -165.3 17.6 112.9 129.5 0 0.0 0 0.0 0 0.0 0 0.0 14 35
70 70 ASN N S S S+ 0 0 56.2 64.7 176.6 132.0 97.4 12.1 39 -1.5 0 0.0 0 0.0 0 0.0 9 34
71 71 THR T E E AC - 39 0 -145.3 126.7 172.3 -141.2 55.6 167.1 39 -1.1 39 -1.8 0 0.0 73 -0.5 9 37
72 72 CYS C E E AC - 38 0 -87.3 120.6 -162.1 -169.3 28.2 148.0 0 0.0 74 -0.5 0 0.0 0 0.0 10 39
73 73 CYS C E E AC - 37 0 -130.7 105.4 -178.6 -139.1 17.7 160.6 37 -2.0 37 -2.5 71 -0.5 75 -0.6 10 38
74 74 ASN N E E AC - 36 0 -68.2 113.0 171.3 -141.8 17.4 123.9 72 -0.5 76 -0.9 0 0.0 0 0.0 8 39
75 75 ILE I e + 0 0 -74.1 107.7 162.4 146.1 41.2 131.7 35 -2.0 0 0.0 73 -0.6 0 0.0 7 45
76 76 ASN N + 0 0 -137.0 129.8 -172.0 167.4 20.3 164.2 74 -0.9 0 0.0 0 0.0 0 0.0 5 37
77 77 THR T - 0 0 -126.5 -169.7 171.5 -90.0 53.7 121.7 79 -0.6 0 0.0 0 0.0 0 0.0 7 29
78 78 GLY G S S S+ 0 0 -88.7 11.7 176.3 31.0 111.9 80.2 0 0.0 0 0.0 0 0.0 0 0.0 4 19
79 79 PHE F S S S- 0 0 -146.3 174.9 163.4 -80.8 100.4 153.7 0 0.0 77 -0.6 0 0.0 0 0.0 5 27
80 80 TYR Y - 0 0 -74.3 148.2 177.4 -142.6 47.6 131.9 0 0.0 0 0.0 0 0.0 0 0.0 6 33
81 81 ILE I + 0 0 -113.6 142.4 174.0 148.0 36.6 156.6 0 0.0 0 0.0 0 0.0 0 0.0 11 41
82 82 ARG R e + 0 0 -134.1 -66.8 -172.6 36.2 58.4 63.5 53 -3.0 30 -1.4 0 0.0 0 0.0 14 44
83 83 SER S E E BBE + 29 53 -93.8 173.5 165.1 174.5 55.0 115.6 55 -1.3 53 -2.3 53 -0.9 0 0.0 16 49
84 84 TYR Y E E BBE - 28 52 -155.8 168.2 164.0 -164.5 16.5 164.7 28 -2.2 28 -2.0 0 0.0 0 0.0 15 51
85 85 ARG R E E B E - 0 51 -150.0 136.4 -171.3 -113.8 34.2 156.2 51 -2.5 51 -2.7 0 0.0 0 0.0 14 41
86 86 ARG R E E B E + 0 50 -68.4 166.4 170.1 168.6 33.6 99.1 23 -1.5 0 0.0 0 0.0 0 0.0 12 44
87 87 VAL V e 0 0 -139.6 -32.9 -175.0 999.9 999.9 57.6 49 -3.0 0 0.0 0 0.0 0 0.0 9 36
88 88 GLU E 0 0 80.6 999.9 999.9 999.9 999.9 999.9 49 -1.7 0 0.0 0 0.0 0 0.0 8 36
1wkt-.pdb
1WKT TOXIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEESSS TTTS B S TTS EE SS EEEE TTTTS EEEEEESSTTS S EEEEEE SSEEEE SS EEEE Kabs/Sand
chirality -+-+---+-+-+++----+-++-+-+-+++-+++-----++-++--+-----+-+-++------+--++----++-+--+++--+ chirality
bends SSS SSSS S SSS SS SSSSS SSSSS S SS SS bends
turns TTTTT TTTT TTTTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >3><3< >33< 3-turns
bridge-2 A CCCC EEEE EEEE bridge-2
bridge-1 AAAA A BB AAAA DDDDDD DDDDDD CCCC BB bridge-1
sheets AAAA BB AAAA BBBBBB BBBBBB AAAA BBBB sheets
4-turns >444< 4-turns
summary eEEEESSStTTTt B S tTTt EEe SS eEEEEetTTTTt EEEEEEetTTt SeEEEEEE SSEEEEe SS eEEEEe summary
sequence GDGYLIMCKNCDPNTGSCDWKQNWNTCVGIGANVHWMVTGGSTDGKQGCATIWEGSGCVGRSTTMCCPANTCCNINTGFYIRSYRRVE sequence
10 20 30 40 50 60 70 80