Secondary structure calculation program - copyright by David Keith Smith, 1989
1cozA.pdb
1COZ TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 126
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 0 0 999.9 122.4 -179.9 999.9 999.9 999.9 0 0.0 3 -0.9 0 0.0 0 0.0 5 19
2 A 2 LYS K e - 0 0 -87.9 104.5 -179.5 -159.5 999.9 136.9 0 0.0 29 -3.4 0 0.0 30 -1.6 9 31
3 A 3 LYS K E E Aa - 30 0 -90.5 138.6 -178.5 -165.1 6.0 133.4 1 -0.9 87 -2.4 0 0.0 88 -2.3 13 41
4 A 4 VAL V E E Aab - 31 88 -119.5 147.1 177.3 -168.0 2.3 152.5 30 -3.0 32 -2.6 0 0.0 0 0.0 17 52
5 A 5 ILE I E E Aab + 32 89 -135.5 151.7 178.6 173.6 7.7 165.5 88 -1.9 90 -2.8 0 0.0 0 0.0 14 61
6 A 6 THR T E E Aab - 33 90 -152.8 151.5 -178.3 -141.8 17.3 164.2 32 -1.1 34 -2.9 0 0.0 0 0.0 12 70
7 A 7 TYR Y E E Aa + 34 0 -121.5 148.6 179.8 115.2 35.7 162.6 90 -0.5 0 0.0 0 0.0 0 0.0 11 63
8 A 8 GLY G E E Aa - 35 0 176.1 -177.0 179.9 -106.1 60.0 170.4 34 -1.8 36 -1.6 0 0.0 0 0.0 8 62
9 A 9 THR T - 0 0 -101.3 -40.5 179.1 -168.2 31.9 35.5 0 0.0 0 0.0 0 0.0 0 0.0 7 55
10 A 10 PHE F + 0 0 49.0 55.4 -178.4 156.2 26.2 20.9 0 0.0 0 0.0 0 0.0 0 0.0 8 58
11 A 11 ASP D + 0 0 -77.1 -63.5 179.0 21.6 66.6 15.8 0 0.0 13 -0.8 0 0.0 0 0.0 9 45
12 A 12 LEU L S S S- 0 0 -109.4 84.9 -177.3 -134.2 95.5 145.1 0 0.0 0 0.0 0 0.0 0 0.0 7 37
13 A 13 LEU L + 0 0 -44.1 120.8 -179.7 167.0 36.9 97.0 11 -0.8 0 0.0 0 0.0 0 0.0 8 41
14 A 14 HIS H h > > T - 0 0 -132.4 174.1 -179.6 -89.1 51.8 145.5 0 0.0 18 -1.6 0 0.0 17 -0.7 9 32
15 A 15 TRP W H H > 3 TS+ 0 0 -59.0 -23.7 178.1 60.7 121.3 47.7 0 0.0 19 -2.0 0 0.0 0 0.0 7 29
16 A 16 GLY G H H > 3 TS+ 0 0 -70.6 -41.7 178.2 47.0 106.0 26.9 0 0.0 20 -1.4 0 0.0 0 0.0 11 35
17 A 17 HIS H H H > < TS+ 0 0 -62.1 -42.5 -178.5 52.6 111.6 27.3 14 -0.7 21 -2.4 0 0.0 0 0.0 9 49
18 A 18 ILE I H H X TS+ 0 0 -61.3 -45.5 178.8 49.3 108.0 25.2 14 -1.6 22 -2.2 0 0.0 0 0.0 9 44
19 A 19 LYS K H H X TS+ 0 0 -64.9 -31.0 178.9 51.0 110.8 37.6 15 -2.0 23 -2.0 0 0.0 0 0.0 9 37
20 A 20 LEU L H H X TS+ 0 0 -70.2 -50.3 -179.8 46.1 112.1 17.9 16 -1.4 24 -2.7 0 0.0 0 0.0 11 50
21 A 21 LEU L H H X TS+ 0 0 -59.8 -35.3 179.2 52.7 112.0 35.3 17 -2.4 25 -2.0 0 0.0 0 0.0 10 54
22 A 22 GLU E H H X TS+ 0 0 -65.7 -51.6 -179.9 41.5 113.4 18.1 18 -2.2 26 -1.8 0 0.0 0 0.0 9 41
23 A 23 ARG R H H < TS+ 0 0 -66.7 -36.0 178.7 53.0 113.6 31.3 19 -2.0 0 0.0 0 0.0 0 0.0 8 41
24 A 24 ALA A H H < > TS+ 0 0 -64.4 -46.6 -179.8 50.7 108.1 21.3 20 -2.7 27 -1.6 0 0.0 0 0.0 13 49
25 A 25 LYS K H H < > TS+ 0 0 -59.3 -38.4 -179.1 62.4 101.2 26.2 21 -2.0 28 -2.1 0 0.0 0 0.0 13 45
26 A 26 GLN Q T h < 3 TS+ 0 0 -69.3 0.6 178.7 66.1 93.1 58.6 22 -1.8 0 0.0 0 0.0 0 0.0 7 34
27 A 27 LEU L T T < TS- 0 0 -97.3 -2.0 -179.8 -1.4 116.8 64.2 24 -1.6 0 0.0 0 0.0 0 0.0 8 35
28 A 28 GLY G S t < TS- 0 0 -159.0 -158.2 -179.3 -97.2 74.1 142.8 25 -2.1 0 0.0 0 0.0 0 0.0 12 35
29 A 29 ASP D S S S+ 0 0 -113.7 -16.6 -176.2 34.8 102.8 57.3 2 -3.4 0 0.0 0 0.0 0 0.0 10 30
30 A 30 TYR Y E E Aa - 3 0 -147.0 128.9 -179.0 -156.4 66.3 169.7 2 -1.6 4 -3.0 0 0.0 0 0.0 11 36
31 A 31 LEU L E E Aa - 4 0 -114.1 121.8 178.2 -170.6 5.3 159.3 0 0.0 66 -2.2 0 0.0 67 -1.7 15 50
32 A 32 VAL V E E Aac - 5 67 -107.5 131.6 178.8 -158.9 8.6 157.0 4 -2.6 6 -1.1 0 0.0 34 -0.5 13 54
33 A 33 VAL V E E Aac - 6 68 -115.8 119.6 178.7 -158.9 1.8 166.6 67 -2.5 69 -2.2 0 0.0 35 -0.6 12 64
34 A 34 ALA A E E Aac - 7 69 -96.7 119.4 -179.5 -168.1 17.1 152.6 6 -2.9 8 -1.8 32 -0.5 0 0.0 12 61
35 A 35 ILE I E E Aac - 8 70 -115.2 141.8 179.8 -98.3 27.4 157.7 69 -2.3 71 -2.7 33 -0.6 0 0.0 14 55
36 A 36 SER S E E A c - 0 71 -54.2 130.1 176.8 -134.5 35.7 103.7 8 -1.6 0 0.0 0 0.0 0 0.0 13 45
37 A 37 THR T h > T - 0 0 -76.4 166.9 179.3 -108.2 25.8 108.2 71 -2.0 41 -2.1 0 0.0 0 0.0 10 38
38 A 38 ASP D H H > TS+ 0 0 -68.1 -31.7 178.8 54.9 120.6 30.7 0 0.0 42 -1.8 0 0.0 0 0.0 10 32
39 A 39 GLU E H H > TS+ 0 0 -65.7 -41.7 -179.4 46.9 108.7 24.1 0 0.0 43 -2.0 0 0.0 0 0.0 7 25
40 A 40 PHE F H H > TS+ 0 0 -67.4 -40.8 177.5 53.8 110.3 27.2 0 0.0 44 -1.9 0 0.0 0 0.0 11 31
41 A 41 ASN N H H X >TS+ 0 0 -60.4 -38.4 178.8 51.7 106.2 31.0 37 -2.1 46 -2.1 0 0.0 45 -0.7 12 30
42 A 42 LEU L H H < >5TS+ 0 0 -63.3 -42.9 179.1 50.8 109.8 21.2 38 -1.8 45 -0.9 0 0.0 0 0.0 9 22
43 A 43 GLN Q H H < 35TS+ 0 0 -61.7 -33.5 178.6 44.7 112.9 34.3 39 -2.0 0 0.0 0 0.0 0 0.0 7 18
44 A 44 LYS K H H < 35TS- 0 0 -87.5 -4.0 -177.9 -129.7 107.6 59.4 40 -1.9 0 0.0 0 0.0 0 0.0 6 20
45 A 45 GLN Q T h < <5TS+ 0 0 55.4 34.7 -178.5 123.6 72.6 40.0 42 -0.9 47 -0.5 41 -0.7 0 0.0 6 18
46 A 46 LYS K t T - 0 0 -67.5 165.7 178.9 -106.2 28.4 96.3 0 0.0 55 -2.4 0 0.0 0 0.0 8 30
52 A 52 TYR Y H H > TS+ 0 0 -59.1 -44.8 179.7 53.9 121.2 22.9 0 0.0 56 -2.4 0 0.0 0 0.0 10 36
53 A 53 GLU E H H > TS+ 0 0 -59.8 -38.9 179.1 41.9 113.0 29.1 0 0.0 57 -1.8 0 0.0 0 0.0 6 32
54 A 54 HIS H H H > TS+ 0 0 -79.5 -29.7 177.6 51.9 112.9 35.1 0 0.0 58 -1.8 0 0.0 0 0.0 8 28
55 A 55 ARG R H H X TS+ 0 0 -69.9 -38.1 179.3 45.2 113.8 30.1 51 -2.4 59 -1.9 0 0.0 0 0.0 11 40
56 A 56 LYS K H H X TS+ 0 0 -68.3 -48.4 179.0 54.1 110.5 23.9 52 -2.4 60 -2.4 0 0.0 0 0.0 10 42
57 A 57 LEU L H H < TS+ 0 0 -52.5 -48.6 179.9 43.5 112.4 26.4 53 -1.8 0 0.0 0 0.0 0 0.0 8 31
58 A 58 ILE I H H < > TS+ 0 0 -69.1 -38.5 -179.8 53.1 112.0 27.8 54 -1.8 61 -1.2 0 0.0 0 0.0 8 34
59 A 59 LEU L H H < > TS+ 0 0 -66.1 -33.3 179.7 61.7 100.7 31.0 55 -1.9 62 -1.2 0 0.0 0 0.0 9 47
60 A 60 GLU E T h < 3 TS+ 0 0 -67.5 -13.0 179.5 56.5 99.1 50.8 56 -2.4 0 0.0 0 0.0 0 0.0 11 33
61 A 61 THR T T T < TS+ 0 0 -95.1 -8.6 179.0 103.2 80.6 57.7 58 -1.2 0 0.0 0 0.0 0 0.0 7 24
62 A 62 ILE I S t X TS- 0 0 -75.3 131.9 -178.7 -132.1 76.1 127.5 59 -1.2 65 -1.5 0 0.0 0 0.0 7 33
63 A 63 ARG R T T 3 TS+ 0 0 -52.6 -36.5 -178.0 55.5 101.9 38.7 0 0.0 0 0.0 0 0.0 0 0.0 6 30
64 A 64 TYR Y T T 3 TS+ 0 0 -72.7 -21.9 -175.5 88.7 88.8 49.7 0 0.0 66 -0.6 0 0.0 0 0.0 8 37
65 A 65 VAL V t < T + 0 0 -90.2 125.2 -178.9 172.1 42.5 136.8 62 -1.5 0 0.0 0 0.0 0 0.0 15 43
66 A 66 ASP D + 0 0 -96.0 -34.8 -178.4 3.6 69.1 35.3 31 -2.2 0 0.0 64 -0.6 0 0.0 9 39
67 A 67 GLU E E E Ac - 32 0 -154.0 148.6 178.7 -153.2 56.2 171.0 31 -1.7 33 -2.5 0 0.0 0 0.0 8 41
68 A 68 VAL V E E Ac + 33 0 -126.0 125.0 179.0 178.9 17.6 176.5 0 0.0 0 0.0 0 0.0 0 0.0 12 45
69 A 69 ILE I E E Ac - 34 0 -122.2 161.1 -179.7 -97.2 33.6 148.7 33 -2.2 35 -2.3 0 0.0 0 0.0 8 45
70 A 70 PRO P E E Ac - 35 0 -81.7 140.1 175.1 -149.3 20.8 123.6 0 0.0 72 -0.7 0 0.0 0 0.0 8 42
71 A 71 GLU E E E Ac + 36 0 -104.1 110.9 -176.1 165.1 27.2 163.1 35 -2.7 37 -2.0 0 0.0 0 0.0 11 44
72 A 72 LYS K + 0 0 -101.4 -22.9 -179.0 0.5 56.9 50.2 70 -0.7 0 0.0 0 0.0 0 0.0 9 34
73 A 73 ASN N - 0 0 -158.5 172.8 -178.3 -104.1 68.5 161.8 0 0.0 0 0.0 0 0.0 0 0.0 6 27
74 A 74 TRP W S t > TS+ 0 0 -76.5 -26.3 -177.0 58.3 110.7 44.8 0 0.0 77 -0.5 0 0.0 0 0.0 5 33
75 A 75 GLU E T T > TS+ 0 0 -83.1 -11.1 -176.9 84.1 81.1 53.5 0 0.0 78 -0.6 0 0.0 0 0.0 5 24
76 A 76 GLN Q T h > 3 T + 0 0 -70.1 -14.9 -177.4 92.4 62.6 51.0 0 0.0 80 -1.8 0 0.0 0 0.0 9 31
77 A 77 LYS K H H > < TS+ 0 0 -49.0 -49.2 -179.6 48.2 83.3 32.1 74 -0.5 81 -1.8 0 0.0 0 0.0 7 44
78 A 78 LYS K H H > < TS+ 0 0 -62.6 -40.0 179.6 46.3 114.4 25.2 75 -0.6 82 -1.2 0 0.0 0 0.0 8 35
79 A 79 GLN Q H H > TS+ 0 0 -72.3 -30.2 178.4 56.1 108.5 39.1 0 0.0 83 -3.8 0 0.0 0 0.0 7 31
80 A 80 ASP D H H X TS+ 0 0 -64.9 -44.8 179.4 52.5 104.7 27.9 76 -1.8 84 -2.5 0 0.0 0 0.0 10 42
81 A 81 ILE I H H < >TS+ 0 0 -57.8 -36.3 178.3 40.2 117.2 31.5 77 -1.8 86 -1.9 0 0.0 0 0.0 13 44
82 A 82 ILE I H H < >5TS+ 0 0 -76.4 -56.0 179.7 48.8 115.6 15.4 78 -1.2 85 -1.4 0 0.0 0 0.0 8 28
83 A 83 ASP D H H < 35TS+ 0 0 -54.8 -35.9 -177.9 33.7 122.0 38.2 79 -3.8 0 0.0 0 0.0 0 0.0 7 28
84 A 84 HIS H T h < 35TS- 0 0 -106.4 8.4 -179.7 -122.6 104.9 75.2 80 -2.5 0 0.0 0 0.0 0 0.0 6 35
85 A 85 ASN N T T <5T - 0 0 49.0 54.4 -178.9 -166.8 40.2 27.8 82 -1.4 0 0.0 0 0.0 0 0.0 8 35
86 A 86 ILE I t T - 0 111 -70.5 152.9 -179.1 -112.6 42.6 115.6 0 0.0 95 -1.8 0 0.0 0 0.0 10 41
93 A 93 ASP D G e > TS+ 0 0 -66.4 -4.3 176.3 81.9 110.8 60.1 111 -2.3 96 -1.2 0 0.0 0 0.0 9 28
94 A 94 ASP D G G 3 TS+ 0 0 -74.8 -0.5 178.9 47.5 95.9 62.6 0 0.0 0 0.0 0 0.0 0 0.0 7 24
95 A 95 TRP W G G > X TS+ 0 0 -118.2 5.3 -179.3 153.7 83.0 79.0 92 -1.8 98 -2.6 0 0.0 99 -0.6 9 25
96 A 96 GLU E T g 4 < TS+ 0 0 -43.0 113.3 179.3 2.9 72.7 98.8 93 -1.2 0 0.0 0 0.0 0 0.0 9 23
97 A 97 GLY G T T 4 > TS+ 0 0 93.0 -15.3 -179.1 101.4 101.4 79.0 0 0.0 100 -0.7 0 0.0 0 0.0 5 21
98 A 98 LYS K T T 4 < TS+ 0 0 -73.3 -29.5 -178.5 35.2 90.7 36.8 95 -2.6 0 0.0 0 0.0 0 0.0 6 25
99 A 99 PHE F T g < > TS+ 0 0 -113.2 24.0 -179.0 118.6 76.3 82.7 95 -0.6 102 -1.9 0 0.0 0 0.0 9 34
100 A 100 ASP D G G X T + 0 0 -65.1 -10.4 179.7 76.0 62.7 51.1 97 -0.7 103 -1.2 0 0.0 0 0.0 7 26
101 A 101 PHE F G G 3 TS+ 0 0 -76.7 -9.9 178.8 64.7 83.7 60.0 0 0.0 0 0.0 0 0.0 0 0.0 6 28
102 A 102 LEU L G G > X TS+ 0 0 -88.6 -3.4 -179.3 97.1 74.7 64.0 99 -1.9 105 -2.0 0 0.0 106 -1.5 10 35
103 A 103 LYS K T g 4 < TS+ 0 0 -61.3 -19.1 179.1 60.3 73.2 48.5 100 -1.2 0 0.0 0 0.0 0 0.0 9 29
104 A 104 ASP D T T 4 3 TS+ 0 0 -86.3 -3.8 -179.3 39.8 113.1 59.5 0 0.0 0 0.0 0 0.0 0 0.0 5 21
105 A 105 GLN Q T T 4 < TS- 0 0 -113.8 -24.7 -178.3 -16.9 128.0 48.7 102 -2.0 0 0.0 0 0.0 0 0.0 7 28
106 A 106 CYS C S t < TS- 0 0 -167.4 174.5 178.2 -69.0 80.3 165.7 102 -1.5 0 0.0 0 0.0 0 0.0 11 34
107 A 107 GLU E E E Ad - 88 0 -79.2 139.0 179.5 -153.1 42.7 126.0 87 -2.7 89 -3.1 0 0.0 0 0.0 9 38
108 A 108 VAL V E E Ad - 89 0 -116.3 122.9 -178.3 -177.5 14.8 166.5 0 0.0 0 0.0 0 0.0 0 0.0 11 42
109 A 109 VAL V E E Ad - 90 0 -127.5 131.4 179.5 -158.2 14.9 168.7 89 -3.2 91 -2.0 0 0.0 111 -0.6 8 44
110 A 110 TYR Y E E Ad - 91 0 -109.1 116.6 -179.8 -160.5 14.9 159.6 0 0.0 0 0.0 0 0.0 0 0.0 10 38
111 A 111 LEU L E E Ad - 92 0 -99.6 140.1 179.7 -107.9 24.3 145.1 91 -2.5 93 -2.3 109 -0.6 0 0.0 9 38
112 A 112 PRO P - 0 0 -66.6 136.4 178.8 -117.6 37.3 113.9 0 0.0 0 0.0 0 0.0 0 0.0 7 29
113 A 113 ARG R - 0 0 -67.4 161.5 177.3 -100.0 30.1 107.2 0 0.0 0 0.0 0 0.0 0 0.0 9 32
114 A 114 THR T t > T - 0 0 -85.8 123.7 -179.5 -124.3 42.9 136.6 0 0.0 117 -0.8 0 0.0 0 0.0 8 28
115 A 115 GLU E T T 3 TS+ 0 0 -69.9 150.3 177.5 23.6 82.4 110.6 0 0.0 0 0.0 0 0.0 0 0.0 5 21
116 A 116 GLY G T T 3 TS+ 0 0 75.9 13.4 -179.4 80.1 104.7 57.9 0 0.0 0 0.0 0 0.0 0 0.0 4 19
117 A 117 ILE I t < T + 0 0 -155.1 137.7 177.2 139.7 40.1 171.2 114 -0.8 0 0.0 0 0.0 0 0.0 10 26
118 A 118 SER S h > T - 0 0 -165.5 162.0 179.1 -104.4 55.7 164.5 0 0.0 122 -1.5 0 0.0 0 0.0 8 31
119 A 119 THR T H H > TS+ 0 0 -64.6 -36.1 179.9 50.9 117.2 29.3 0 0.0 123 -1.9 0 0.0 0 0.0 10 31
120 A 120 THR T H H > TS+ 0 0 -70.8 -37.6 179.5 52.8 107.4 23.4 0 0.0 124 -2.7 0 0.0 0 0.0 6 28
121 A 121 LYS K H H > TS+ 0 0 -61.7 -38.8 179.2 52.1 107.7 29.6 0 0.0 125 -2.4 0 0.0 0 0.0 8 22
122 A 122 ILE I H H < TS+ 0 0 -60.7 -47.9 179.8 44.2 113.5 19.7 118 -1.5 0 0.0 0 0.0 0 0.0 9 22
123 A 123 LYS K H H < > TS+ 0 0 -64.5 -36.3 178.8 49.4 114.4 35.0 119 -1.9 126 -0.8 0 0.0 0 0.0 7 20
124 A 124 GLU E H H < 3 TS+ 0 0 -71.7 -35.8 179.1 51.7 109.3 35.2 120 -2.7 0 0.0 0 0.0 0 0.0 6 13
125 A 125 GLU E T h < 3 T 0 0 -84.6 11.6 178.4 999.9 999.9 74.4 121 -2.4 0 0.0 0 0.0 0 0.0 5 12
126 A 126 ILE I t < T 0 0 -132.6 999.9 999.9 999.9 999.9 87.4 123 -0.8 0 0.0 0 0.0 0 0.0 4 11
1cozA.pdb
1COZ TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEE S HHHHHHHHHHHTTSSEEEEEEE HHHHHHHT SS HHHHHHHHTTSTT EEEEE STTHHHHHHHTT SEEEEEGGGTTTTG Kabs/Sand
chirality ---+-+--++-+-++++++++++++--+--------++++++-+---+--++++++++++-++++-+--++-++++++++++--++--+--++++++++ chirality
bends S SSSSSSSSSSSSSSS SSSSSSSS SS SSSSSSSSSSSSS SS SSSSSSSS S SSSSSSS bends
turns TTTTTTTTTTTTTTT TTTTTTTTTT TTTTTTTTTTTTTTT TTTTTTTTTTTTT TTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >>3<< >33< >>3>3<< >33< >>3X<><>X 3-turns
bridge-2 bbb ccccc ddddd bridge-2
bridge-1 aaaaaa aaaaaa ccccc bbb bridge-1
sheets AAAAAA AAAAAAA AAAAA AAAAA sheets
4-turns >>>>XXXXX<<<< >>>>X<<<< >>>>XX<<<< >>>>X<<<< >444< 4-turns
summary eEEEEEE S hHHHHHHHHHHHhTtSEEEEEEEhHHHHHHHht SShHHHHHHHHhTtTTt EEEEE tThHHHHHHHhTteEEEEEeGGgTTgG summary
sequence MKKVITYGTFDLLHWGHIKLLERAKQLGDYLVVAISTDEFNLQKQKKAYHSYEHRKLILETIRYVDEVIPEKNWEQKKQDIIDHNIDVFVMGDDWEGKFD sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand GGTTTSEEEEE TT HHHHHHT Kabs/Sand
chirality ++++----------+++-++++++ chirality
bends SSSSSS SS SSSSSS bends
turns TTTTTT TTTTTTTTTTTTT turns
5-turns 5-turns
3-turns 3X<3< >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 ddddd bridge-1
sheets AAAAA sheets
4-turns >444< >>>><<<< 4-turns
summary GGgTTtEEEEE tTTthHHHHHHht summary
sequence FLKDQCEVVYLPRTEGISTTKIKEEI sequence
110 120