Secondary structure calculation program - copyright by David Keith Smith, 1989
1iyu-.pdb
1IYU ACYLTRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 79
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 SER S 0 0 999.9 163.2 180.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 7 27
2 2 GLU E E E AA - 72 0 -129.6 147.5 180.0 -123.5 999.9 164.2 72 -1.1 72 -0.9 0 0.0 0 0.0 6 26
3 3 ILE I E E AA - 71 0 -89.4 141.2 -180.0 -149.6 17.6 133.0 0 0.0 5 -0.7 0 0.0 0 0.0 9 29
4 4 ILE I E E AA - 70 0 -113.3 104.3 -180.0 -178.8 19.3 150.9 70 -2.2 70 -1.2 0 0.0 69 -1.1 9 38
5 5 ARG R E E AA - 68 0 -90.8 179.8 -180.0 -63.6 44.9 108.4 3 -0.7 0 0.0 0 0.0 0 0.0 10 38
6 6 VAL V e - 0 0 -66.1 139.5 -180.0 -133.3 55.4 114.6 67 -2.1 66 -0.9 0 0.0 0 0.0 13 43
7 7 PRO P - 0 0 -78.2 -170.3 180.0 -63.8 43.2 88.1 0 0.0 9 -0.9 0 0.0 0 0.0 6 33
8 8 ASP D + 0 0 -83.2 108.5 -179.9 151.0 64.7 133.3 0 0.0 0 0.0 0 0.0 0 0.0 5 24
9 9 ILE I - 0 0 -107.7 -30.4 180.0 -123.5 54.7 44.5 7 -0.9 0 0.0 0 0.0 0 0.0 8 28
10 10 GLY G S S S+ 0 0 97.0 10.7 180.0 24.0 84.7 54.6 0 0.0 0 0.0 0 0.0 0 0.0 4 21
11 11 GLY G S e S- 0 0 -170.9 -152.1 -180.0 -38.2 106.2 147.7 0 0.0 65 -0.7 0 0.0 0 0.0 8 23
12 12 ASP D E E BB - 64 0 -93.3 150.5 -180.0 -144.1 45.9 131.2 0 0.0 14 -0.6 0 0.0 0 0.0 11 31
13 13 GLY G E E BB - 63 0 -117.7 112.9 -180.0 -166.5 12.2 157.5 63 -1.9 63 -2.0 0 0.0 15 -0.5 13 39
14 14 GLU E E E BBC - 62 36 -99.6 127.8 180.0 -125.5 22.9 146.7 36 -1.3 36 -1.9 12 -0.6 0 0.0 11 39
15 15 VAL V E E B C + 0 35 -70.5 131.4 180.0 176.4 29.8 120.3 61 -2.3 0 0.0 13 -0.5 0 0.0 15 42
16 16 ILE I E E B * - 0 0 -102.1 -52.6 -180.0 -12.5 61.4 32.5 34 -1.6 0 0.0 0 0.0 0 0.0 10 31
17 17 GLU E E E B C - 0 34 -145.8 164.1 -180.0 -134.6 56.0 163.5 34 -0.5 34 -1.3 0 0.0 0 0.0 9 29
18 18 LEU L E E B C + 0 33 -127.1 114.8 -180.0 178.9 15.4 160.9 0 0.0 0 0.0 0 0.0 0 0.0 10 37
19 19 LEU L e + 0 0 -103.0 36.6 180.0 74.4 63.0 95.3 32 -1.1 0 0.0 0 0.0 0 0.0 7 33
20 20 VAL V - 0 0 -138.6 172.2 -180.0 -161.7 57.8 151.1 0 0.0 0 0.0 0 0.0 0 0.0 8 42
21 21 LYS K t > T - 0 0 -146.7 176.9 -180.0 -79.6 35.2 153.3 0 0.0 24 -0.8 0 0.0 0 0.0 6 32
22 22 THR T T T 3 TS+ 0 0 -85.0 134.6 -180.0 14.8 115.0 132.0 0 0.0 0 0.0 0 0.0 0 0.0 9 28
23 23 GLY G T T 3 TS+ 0 0 84.6 -2.6 180.0 132.6 94.7 63.0 52 -1.4 0 0.0 0 0.0 0 0.0 7 24
24 24 ASP D t < T - 0 0 -85.0 131.5 180.0 -134.3 55.6 132.9 21 -0.8 52 -2.2 0 0.0 26 -0.6 8 30
25 25 LEU L B B A - 51 0 -87.2 121.8 -180.0 -167.0 25.0 136.8 0 0.0 0 0.0 0 0.0 0 0.0 8 32
26 26 ILE I - 0 0 -94.0 -170.7 180.0 -133.9 8.3 103.1 50 -2.1 0 0.0 24 -0.6 0 0.0 12 34
27 27 GLU E - 0 0 -140.8 168.2 -180.0 -89.4 31.1 156.3 0 0.0 29 -2.2 0 0.0 0 0.0 9 26
28 28 VAL V S S S+ 0 0 -79.8 76.7 179.9 22.5 119.5 118.6 0 0.0 0 0.0 0 0.0 0 0.0 9 24
29 29 GLU E S S S+ 0 0 161.5 -48.2 -180.0 109.0 88.1 95.0 27 -2.2 0 0.0 0 0.0 0 0.0 7 19
30 30 GLN Q S e S- 0 0 -53.0 145.6 -179.9 -105.6 76.2 101.1 0 0.0 46 -1.9 0 0.0 0 0.0 8 26
31 31 GLY G E E B D - 0 45 -68.4 167.7 -180.0 -171.2 31.2 101.3 0 0.0 0 0.0 0 0.0 0 0.0 9 32
32 32 LEU L E E B * - 0 0 -128.4 -48.2 -180.0 -6.8 60.6 51.9 44 -0.7 19 -1.1 0 0.0 0 0.0 11 49
33 33 VAL V E E BCD - 18 44 -145.7 171.3 180.0 -128.3 55.4 157.2 44 -1.7 44 -2.0 0 0.0 0 0.0 13 49
34 34 VAL V E E BCD - 17 43 -128.3 92.4 -180.0 -178.8 27.7 142.4 17 -1.3 16 -1.6 0 0.0 17 -0.5 12 37
35 35 LEU L E E BCD - 15 42 -90.0 146.5 180.0 -142.0 16.7 130.8 42 -1.2 42 -1.7 0 0.0 0 0.0 13 43
36 36 GLU E E E BCD - 14 41 -108.6 144.7 180.0 -155.9 11.9 147.8 14 -1.9 14 -1.3 0 0.0 0 0.0 11 32
37 37 SER S e - 0 0 -106.0 -173.8 -179.9 -99.4 35.2 114.1 40 -1.0 0 0.0 0 0.0 0 0.0 11 29
38 38 ALA A S S S+ 0 0 -85.0 -4.4 -179.9 17.6 123.0 57.3 0 0.0 0 0.0 0 0.0 0 0.0 7 21
39 39 LYS K S S S+ 0 0 -150.2 20.5 179.9 7.7 136.2 81.1 0 0.0 0 0.0 0 0.0 0 0.0 4 14
40 40 ALA A e - 0 0 163.9 137.6 179.9 -119.4 67.3 130.7 0 0.0 37 -1.0 0 0.0 0 0.0 6 18
41 41 SER S E E BD - 36 0 -95.6 133.6 -180.0 -167.4 29.8 141.5 0 0.0 0 0.0 0 0.0 0 0.0 9 29
42 42 MET M E E BD - 35 0 -117.6 157.1 -180.0 -140.0 9.8 146.9 35 -1.7 35 -1.2 0 0.0 0 0.0 8 31
43 43 GLU E E E BD - 34 0 -114.8 154.6 -180.0 -151.0 5.0 146.4 0 0.0 0 0.0 0 0.0 0 0.0 9 35
44 44 VAL V E E BD - 33 0 -130.6 110.7 -180.0 -167.4 12.6 157.6 33 -2.0 33 -1.7 0 0.0 32 -0.7 9 43
45 45 PRO P E E BD - 31 0 -77.8 -168.3 -180.0 -61.1 46.5 86.2 0 0.0 0 0.0 0 0.0 0 0.0 10 38
46 46 SER S e - 0 0 -85.2 120.8 179.9 -161.5 37.7 136.0 30 -1.9 0 0.0 0 0.0 0 0.0 12 43
47 47 PRO P S S S+ 0 0 -78.0 -0.5 180.0 28.4 80.6 64.1 0 0.0 0 0.0 0 0.0 0 0.0 6 33
48 48 LYS K S S S- 0 0 -160.1 138.5 180.0 -117.8 82.6 162.8 0 0.0 50 -1.5 0 0.0 0 0.0 9 33
49 49 ALA A S S S+ 0 0 -80.5 92.2 -180.0 111.5 70.9 126.7 0 0.0 0 0.0 0 0.0 0 0.0 10 34
50 50 GLY G S S S- 0 0 -142.8 -164.5 180.0 -84.9 70.5 134.6 48 -1.5 26 -2.1 0 0.0 52 -0.5 11 36
51 51 VAL V E E AEA - 73 25 -117.2 122.7 -179.9 -108.9 45.3 161.0 73 -1.5 73 -1.5 0 0.0 0 0.0 13 36
52 52 VAL V E E AE + 72 0 -44.1 137.7 -180.0 179.3 36.4 96.5 24 -2.2 23 -1.4 50 -0.5 0 0.0 15 41
53 53 LYS K E E A* - 0 0 -113.7 -41.1 -180.0 -7.8 61.3 43.1 71 -2.0 0 0.0 0 0.0 0 0.0 10 30
54 54 SER S E E AE - 71 0 -157.6 144.4 180.0 -135.0 57.0 169.2 71 -0.9 71 -1.7 0 0.0 56 -0.7 8 29
55 55 VAL V E E AE - 70 0 -106.4 111.7 -180.0 -177.8 14.8 151.1 0 0.0 0 0.0 0 0.0 0 0.0 10 40
56 56 SER S S e S+ 0 0 -90.2 17.2 180.0 50.6 70.9 76.5 69 -1.2 0 0.0 54 -0.7 0 0.0 8 32
57 57 VAL V - 0 0 -140.6 179.8 180.0 -144.8 69.4 146.1 0 0.0 0 0.0 0 0.0 0 0.0 7 39
58 58 LYS K t > T - 0 0 -141.9 175.0 180.0 -82.7 33.9 151.3 0 0.0 61 -0.7 0 0.0 0 0.0 8 32
59 59 LEU L T T 3 TS+ 0 0 -84.8 129.4 180.0 13.3 114.9 133.3 0 0.0 0 0.0 0 0.0 0 0.0 8 27
60 60 GLY G T T 3 TS+ 0 0 91.3 -11.5 180.0 128.5 97.7 72.0 0 0.0 0 0.0 0 0.0 0 0.0 8 24
61 61 ASP D e < T - 0 0 -74.8 157.1 -180.0 -126.5 57.0 112.5 58 -0.7 15 -2.3 0 0.0 0 0.0 8 27
62 62 LYS K E E BB - 14 0 -106.6 143.6 180.0 -178.2 26.8 146.5 0 0.0 0 0.0 0 0.0 0 0.0 8 33
63 63 LEU L E E BB - 13 0 -140.9 141.8 180.0 -136.4 19.4 177.4 13 -2.0 13 -1.9 0 0.0 0 0.0 10 37
64 64 LYS K E E BB > T - 12 0 -98.7 140.7 -179.9 -87.8 43.1 141.2 0 0.0 67 -2.0 0 0.0 0 0.0 9 29
65 65 GLU E T e 3 TS+ 0 0 -41.1 139.8 180.0 39.6 118.0 93.6 11 -0.7 0 0.0 0 0.0 0 0.0 12 29
66 66 GLY G T T 3 TS+ 0 0 99.4 -15.7 180.0 119.0 88.1 77.0 6 -0.9 0 0.0 0 0.0 0 0.0 7 22
67 67 ASP D S e < TS- 0 0 -85.1 140.3 -180.0 -108.1 72.6 129.6 64 -2.0 6 -2.1 0 0.0 0 0.0 8 29
68 68 ALA A E E AA - 5 0 -63.0 150.8 -180.0 -177.0 34.3 106.7 0 0.0 0 0.0 0 0.0 0 0.0 9 33
69 69 ILE I E E A* - 0 0 -115.0 -66.4 -180.0 -24.8 54.0 43.8 4 -1.1 56 -1.2 0 0.0 0 0.0 11 51
70 70 ILE I E E AAE - 4 55 -142.4 177.1 180.0 -122.0 52.0 150.0 4 -1.2 4 -2.2 0 0.0 0 0.0 13 51
71 71 GLU E E E AAE - 3 54 -129.9 104.7 180.0 -167.0 23.4 152.5 54 -1.7 53 -2.0 0 0.0 54 -0.9 13 37
72 72 LEU L E E AAE - 2 52 -90.0 144.0 180.0 -144.3 13.1 132.1 2 -0.9 2 -1.1 0 0.0 0 0.0 14 41
73 73 GLU E E E A E - 0 51 -112.2 94.6 180.0 -166.2 9.8 144.5 51 -1.5 75 -1.9 0 0.0 51 -1.5 10 34
74 74 PRO P - 0 0 -77.6 78.6 180.0 -143.7 18.6 122.2 0 0.0 0 0.0 0 0.0 0 0.0 9 29
75 75 ALA A - 0 0 -46.0 98.2 -180.0 -164.2 13.5 100.6 73 -1.9 77 -1.7 0 0.0 0 0.0 8 22
76 76 ALA A - 0 0 -86.1 58.4 -180.0 -71.6 62.0 109.4 0 0.0 78 -1.6 0 0.0 0 0.0 4 14
77 77 GLY G S S S+ 0 0 88.4 -64.7 180.0 161.2 77.1 114.8 75 -1.7 79 -0.8 0 0.0 0 0.0 4 10
78 78 ALA A 0 0 47.5 -93.1 -179.9 999.9 999.9 100.9 76 -1.6 0 0.0 0 0.0 0 0.0 4 9
79 79 ARG R 0 0 52.3 999.9 999.9 999.9 999.9 22.5 77 -0.8 0 0.0 0 0.0 0 0.0 2 6
1iyu-.pdb
1IYU ACYLTRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEE SSEEEEEEE TT B SSSEEEEEE SS EEEEE SSSSEEEEES TT EEETTSEEEEEE S Kabs/Sand
chirality ------+-+----+--++--++----++--------++-------+-+--+---+--++----++----------+ chirality
bends SS SS SSS SS SSSS S SS SSS S bends
turns TTTT TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33< 3-turns
bridge-2 CC*CC D*DDDD A EEEE bridge-2
bridge-1 AAAA BBB A CCCC DDDDD EE*EE BBB A*AAA bridge-1
sheets AAAA BBBBBBB BBBBBB BBBBB AAAAA BBB AAAAAA sheets
4-turns 4-turns
summary EEEEe SeEEEEEEEe tTTtB SSeEEEEEEeSSeEEEEEeSSSSEEEEEe tTTeEEEeTeEEEEEE S summary
sequence SEIIRVPDIGGDGEVIELLVKTGDLIEVEQGLVVLESAKASMEVPSPKAGVVKSVSVKLGDKLKEGDAIIELEPAAGAR sequence
10 20 30 40 50 60 70