Secondary structure calculation program - copyright by David Keith Smith, 1989
1qjoA.pdb
1QJO DIHYDROLIPOAMIDE ACETYLTRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 80
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 A 1 MET M e 0 0 999.9 78.8 179.8 999.9 999.9 999.9 0 0.0 76 -0.6 0 0.0 0 0.0 4 18
2 A 2 VAL V E E AA - 75 0 -56.2 158.4 179.7 -166.7 999.9 92.2 0 0.0 0 0.0 0 0.0 0 0.0 8 28
3 A 3 LYS K E E AA - 74 0 -139.8 149.9 179.4 -118.2 19.2 165.5 74 -3.3 74 -2.3 0 0.0 0 0.0 8 32
4 A 4 GLU E E E AA - 73 0 -96.3 155.0 179.6 -140.4 16.5 129.6 0 0.0 6 -0.5 0 0.0 0 0.0 9 37
5 A 5 VAL V E E AA - 72 0 -116.5 117.3 179.4 -176.6 22.4 162.4 72 -2.5 72 -0.9 0 0.0 0 0.0 11 49
6 A 6 ASN N - 0 0 -108.5 169.4 179.9 -104.4 34.2 128.7 4 -0.5 0 0.0 0 0.0 0 0.0 11 47
7 A 7 VAL V - 0 0 -94.9 115.0 -175.6 -167.9 35.8 148.5 69 -0.8 68 -2.9 0 0.0 0 0.0 14 46
8 A 8 PRO P - 0 0 -66.6 -90.7 179.7 -14.0 59.9 13.4 0 0.0 0 0.0 0 0.0 0 0.0 8 35
9 A 9 ASP D + 0 0 -123.8 116.5 179.5 167.0 52.4 164.4 0 0.0 0 0.0 0 0.0 0 0.0 6 34
10 A 10 ILE I - 0 0 -123.0 43.4 179.9 -111.8 55.2 100.7 0 0.0 12 -2.7 0 0.0 0 0.0 11 37
11 A 11 GLY G S S S- 0 0 62.8 -64.3 -179.8 -2.8 78.7 107.1 0 0.0 0 0.0 0 0.0 0 0.0 4 25
12 A 12 GLY G S S S- 0 0 -136.8 -163.1 179.7 -26.4 94.6 126.2 10 -2.7 0 0.0 0 0.0 0 0.0 4 25
13 A 13 ASP D S S S- 0 0 -9.9 -106.3 -179.9 -19.3 96.5 43.3 0 0.0 0 0.0 0 0.0 0 0.0 5 24
14 A 14 GLU E + 0 0 -125.9 140.4 179.3 179.8 58.3 164.4 0 0.0 0 0.0 0 0.0 0 0.0 8 33
15 A 15 VAL V E E BB - 65 0 -139.1 162.3 179.9 -143.3 13.5 159.4 65 -1.8 65 -2.9 0 0.0 0 0.0 11 39
16 A 16 GLU E E E BBC - 64 38 -120.6 170.3 -179.5 -95.5 29.6 139.1 38 -2.3 38 -2.3 0 0.0 18 -0.6 12 41
17 A 17 VAL V E E B C + 0 37 -97.6 120.8 -179.7 163.0 38.6 141.7 63 -2.2 62 -1.1 0 0.0 0 0.0 15 42
18 A 18 THR T E E B * S+ 0 0 -96.5 -46.2 178.8 21.1 80.2 35.7 36 -2.6 0 0.0 16 -0.6 0 0.0 10 33
19 A 19 GLU E E E B C - 0 36 -131.7 98.5 179.4 -167.9 60.1 145.7 36 -1.7 36 -2.6 0 0.0 21 -2.5 8 30
20 A 20 VAL V - 0 0 -81.6 68.7 -180.0 -175.7 18.0 113.8 0 0.0 0 0.0 0 0.0 0 0.0 11 44
21 A 21 MET M + 0 0 -32.5 -56.1 -179.7 55.1 56.1 37.6 19 -2.5 0 0.0 0 0.0 0 0.0 8 38
22 A 22 VAL V - 0 0 -87.7 164.8 -179.6 -168.2 66.7 113.3 34 -1.3 0 0.0 0 0.0 0 0.0 10 43
23 A 23 LYS K t > T - 0 0 -131.8 -166.4 -179.9 -46.2 41.9 125.1 0 0.0 25 -1.4 0 0.0 26 -0.9 7 34
24 A 24 VAL V T T 3 TS+ 0 0 -74.4 86.4 -179.9 9.5 127.5 122.3 0 0.0 0 0.0 0 0.0 0 0.0 8 32
25 A 25 GLY G T T 3 TS+ 0 0 126.6 -11.5 -179.9 145.1 93.6 77.4 23 -1.4 0 0.0 0 0.0 0 0.0 7 29
26 A 26 ASP D e < T - 0 0 -55.0 163.9 -179.7 -110.6 53.7 85.9 23 -0.9 54 -1.8 0 0.0 28 -0.7 9 35
27 A 27 LYS K E E AD + 53 0 -100.2 102.3 -179.6 179.4 42.1 149.2 0 0.0 0 0.0 0 0.0 0 0.0 8 35
28 A 28 VAL V E E AD + 52 0 -113.8 148.8 179.3 177.1 10.1 145.0 52 -2.5 52 -2.8 26 -0.7 0 0.0 13 41
29 A 29 ALA A t > T - 0 0 -141.0 154.7 -180.0 -85.2 40.5 166.6 0 0.0 32 -1.3 0 0.0 48 -0.6 9 33
30 A 30 ALA A B B a 3 TS+ 48 0 -55.0 163.8 -179.6 22.3 113.5 93.4 0 0.0 32 -0.5 0 0.0 0 0.0 10 32
31 A 31 GLU E T T 3 TS+ 0 0 60.5 -16.5 -179.7 112.3 96.7 74.9 48 -0.5 33 -0.9 0 0.0 0 0.0 6 26
32 A 32 GLN Q S e < TS- 0 0 -88.8 107.0 -180.0 -108.1 82.4 138.7 29 -1.3 48 -1.0 30 -0.5 0 0.0 8 29
33 A 33 SER S E E B E - 0 47 -36.6 138.4 -179.9 -176.1 36.3 85.6 31 -0.9 0 0.0 0 0.0 0 0.0 11 38
34 A 34 LEU L E E B * + 0 0 -102.1 -59.4 -179.9 2.8 63.4 32.2 46 -2.6 22 -1.3 0 0.0 0 0.0 12 55
35 A 35 ILE I E E B E - 0 46 -140.3 130.9 179.4 -132.8 61.5 173.9 46 -1.9 46 -1.9 0 0.0 37 -0.5 13 54
36 A 36 THR T E E BCE - 19 45 -83.6 123.1 -179.6 -161.8 32.5 136.8 19 -2.6 18 -2.6 0 0.0 19 -1.7 14 41
37 A 37 VAL V E E BCE + 17 44 -115.7 141.6 -179.3 178.8 12.2 152.7 44 -2.5 44 -2.8 35 -0.5 0 0.0 14 43
38 A 38 GLU E E E BC + 16 0 -122.6 -171.6 179.7 136.6 23.0 121.0 16 -2.3 16 -2.3 0 0.0 0 0.0 11 34
39 A 39 GLY G S S S+ 0 0 156.3 -39.1 -179.9 25.3 70.6 86.3 0 0.0 0 0.0 0 0.0 0 0.0 9 27
40 A 40 ASP D S S S- 0 0 -111.0 -106.3 179.5 -50.7 113.4 61.2 0 0.0 0 0.0 0 0.0 0 0.0 5 22
41 A 41 LYS K S S S+ 0 0 -117.8 -11.6 -179.6 69.0 114.6 67.7 0 0.0 0 0.0 0 0.0 0 0.0 4 15
42 A 42 ALA A S S S- 0 0 -113.1 168.1 179.6 -128.9 72.6 130.4 0 0.0 0 0.0 0 0.0 0 0.0 6 20
43 A 43 SER S - 0 0 -116.6 124.7 179.7 -177.9 28.9 163.7 0 0.0 0 0.0 0 0.0 0 0.0 9 29
44 A 44 MET M E E BE - 37 0 -122.0 164.9 179.4 -145.2 11.9 144.5 37 -2.8 37 -2.5 0 0.0 0 0.0 8 38
45 A 45 GLU E E E BE - 36 0 -129.8 153.5 179.8 -151.1 2.3 158.8 0 0.0 0 0.0 0 0.0 0 0.0 10 42
46 A 46 VAL V E E BE - 35 0 -124.7 113.0 178.4 -159.6 17.2 165.1 35 -1.9 34 -2.6 0 0.0 35 -1.9 13 49
47 A 47 PRO P E E BE - 33 0 -84.6 177.5 -179.7 -66.0 38.3 103.1 0 0.0 0 0.0 0 0.0 0 0.0 10 47
48 A 48 ALA A B e a - 30 0 -69.3 114.7 178.7 -146.8 28.4 119.7 32 -1.0 31 -0.5 29 -0.6 0 0.0 13 47
49 A 49 PRO P S S S- 0 0 -46.8 -27.7 179.8 -24.7 84.5 38.3 0 0.0 0 0.0 0 0.0 0 0.0 9 40
50 A 50 PHE F S S S- 0 0 -167.1 -175.3 -179.9 -72.3 82.4 158.4 0 0.0 0 0.0 0 0.0 0 0.0 7 37
51 A 51 ALA A + 0 0 -97.3 164.1 179.9 63.6 68.7 119.3 0 0.0 0 0.0 0 0.0 0 0.0 9 33
52 A 52 GLY G E E AD S- 28 0 128.9 -144.7 179.7 -42.8 79.4 165.1 28 -2.8 28 -2.5 0 0.0 0 0.0 11 36
53 A 53 VAL V E E ADF - 27 75 -121.9 166.6 179.9 -112.0 46.8 142.5 75 -1.9 75 -1.9 0 0.0 0 0.0 12 38
54 A 54 VAL V E E A F + 0 74 -98.3 142.1 -180.0 170.1 30.5 140.1 26 -1.8 0 0.0 0 0.0 0 0.0 15 44
55 A 55 LYS K E E A * - 0 0 -115.9 -63.9 179.7 -8.0 60.0 40.4 73 -2.6 0 0.0 0 0.0 0 0.0 12 36
56 A 56 GLU E E E A F - 0 73 -135.8 158.5 179.5 -171.0 52.3 158.7 73 -1.5 73 -3.3 0 0.0 0 0.0 8 32
57 A 57 LEU L - 0 0 -156.0 115.8 -179.9 -161.1 17.5 145.8 0 0.0 59 -1.2 0 0.0 0 0.0 8 36
58 A 58 LYS K + 0 0 -90.7 52.5 -179.9 101.2 65.6 104.9 0 0.0 0 0.0 0 0.0 0 0.0 6 28
59 A 59 VAL V - 0 0 -137.2 149.1 179.7 -159.1 51.4 168.8 57 -1.2 0 0.0 0 0.0 0 0.0 8 38
60 A 60 ASN N t > T - 0 0 -122.7 172.0 179.8 -95.4 34.0 136.3 0 0.0 63 -1.5 0 0.0 62 -1.0 8 30
61 A 61 VAL V T T 3 TS+ 0 0 -95.1 111.4 -179.2 29.9 121.0 141.5 0 0.0 0 0.0 0 0.0 0 0.0 9 29
62 A 62 GLY G T T 3 TS+ 0 0 117.0 8.7 179.9 111.4 103.4 73.3 17 -1.1 0 0.0 60 -1.0 0 0.0 7 26
63 A 63 ASP D e < T - 0 0 -94.8 177.5 -179.2 -87.5 68.9 108.3 60 -1.5 17 -2.2 0 0.0 0 0.0 8 27
64 A 64 LYS K E E BB + 16 0 -108.7 144.5 179.5 164.4 37.9 138.1 0 0.0 0 0.0 0 0.0 0 0.0 10 37
65 A 65 VAL V E E BB + 15 0 -142.3 150.2 179.8 161.5 4.3 170.5 15 -2.9 15 -1.8 0 0.0 0 0.0 12 46
66 A 66 LYS K t > T - 0 0 -161.7 162.5 -179.8 -42.8 57.2 165.4 0 0.0 69 -2.0 0 0.0 0 0.0 10 38
67 A 67 THR T T T 3 TS+ 0 0 -41.5 113.7 180.0 6.9 128.0 90.0 0 0.0 0 0.0 0 0.0 0 0.0 9 31
68 A 68 GLY G T T 3 TS+ 0 0 105.0 -35.9 -178.9 143.8 87.0 98.4 7 -2.9 0 0.0 0 0.0 0 0.0 7 29
69 A 69 SER S t < T - 0 0 -38.3 132.9 -179.5 -113.0 61.1 89.2 66 -2.0 71 -2.3 0 0.0 7 -0.8 8 35
70 A 70 LEU L + 0 0 -70.6 57.0 179.9 176.8 41.2 106.5 0 0.0 0 0.0 0 0.0 0 0.0 9 40
71 A 71 ILE I - 0 0 -23.1 -64.0 -179.7 -34.7 58.7 39.5 69 -2.3 0 0.0 0 0.0 0 0.0 12 54
72 A 72 MET M E E AA - 5 0 -159.2 171.9 179.1 -97.3 60.4 165.7 5 -0.9 5 -2.5 0 0.0 74 -0.6 13 50
73 A 73 ILE I E E AAF - 4 56 -110.8 120.5 -179.8 -176.6 37.2 154.1 56 -3.3 55 -2.6 0 0.0 56 -1.5 13 41
74 A 74 PHE F E E AAF - 3 54 -99.1 176.0 178.7 -150.3 16.0 111.8 3 -2.3 3 -3.3 72 -0.6 0 0.0 13 40
75 A 75 GLU E E E AAF - 2 53 -156.4 115.9 -179.8 -115.4 30.6 152.6 53 -1.9 77 -2.3 0 0.0 53 -1.9 12 35
76 A 76 VAL V S e S- 0 0 -60.3 73.6 -179.9 -55.4 75.4 110.5 1 -0.6 0 0.0 0 0.0 0 0.0 10 29
77 A 77 GLU E - 0 0 83.2 -155.3 -179.9 -162.3 50.7 115.3 75 -2.3 0 0.0 0 0.0 0 0.0 7 25
78 A 78 GLY G - 0 0 136.1 58.3 -179.6 -95.9 48.0 61.6 0 0.0 0 0.0 0 0.0 0 0.0 5 20
79 A 79 ALA A 0 0 4.3 50.9 179.3 999.9 999.9 68.2 0 0.0 0 0.0 0 0.0 0 0.0 3 15
80 A 80 ALA A 0 0 -32.4 999.9 999.9 999.9 999.9 88.2 0 0.0 0 0.0 0 0.0 0 0.0 3 16
1qjoA.pdb
1QJO DIHYDROLIPOAMIDE ACETYLTRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEE SSS EEEEE TT EE BTSEEEEEESSSS EEEEBSS EEEEE TT EE TT EEEES Kabs/Sand
chirality -------+----+--++--+--++-++-++--+--+++-+---------+--+---+--++-++-++-+-------- chirality
bends SSS S SS SSS SSSS SS S SS SS S bends
turns TTTT TTTT TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33< 3-turns
bridge-2 CC*C E*EEE FF*F FFF bridge-2
bridge-1 AAAA BB DD a CCC EEEEa DD BB AAAA bridge-1
sheets AAAA BBBBB AA BBBBBB BBBB AAAAA BB AAAA sheets
4-turns 4-turns
summary eEEEE SSS EEEEE tTTeEEtBTeEEEEEESSSS EEEEeSS EEEEE tTTeEEtTTt EEEEe summary
sequence MVKEVNVPDIGGDEVEVTEVMVKVGDKVAAEQSLITVEGDKASMEVPAPFAGVVKELKVNVGDKVKTGSLIMIFEVEGAA sequence
10 20 30 40 50 60 70 80