Secondary structure calculation program - copyright by David Keith Smith, 1989
1ekqA.pdb
1EKQ TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 253
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 0 999.9 127.4 -179.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 8 41
2 A 2 ASP D h > T - 0 0 -137.1 179.4 -179.3 -92.3 999.9 144.4 0 0.0 6 -2.1 0 0.0 0 0.0 7 42
3 A 3 ALA A H H > TS+ 0 0 -63.9 -32.0 -179.8 56.4 121.2 36.2 0 0.0 7 -1.8 0 0.0 0 0.0 14 43
4 A 4 GLN Q H H > TS+ 0 0 -67.9 -44.5 179.1 42.4 110.7 21.6 0 0.0 8 -1.4 0 0.0 0 0.0 9 32
5 A 5 SER S H H > TS+ 0 0 -71.6 -31.5 178.1 56.5 110.6 33.9 0 0.0 9 -1.6 0 0.0 0 0.0 9 41
6 A 6 ALA A H H X TS+ 0 0 -64.9 -39.0 179.9 53.1 105.1 25.7 2 -2.1 10 -1.7 0 0.0 0 0.0 18 56
7 A 7 ALA A H H X TS+ 0 0 -62.7 -39.5 178.9 54.3 105.2 27.4 3 -1.8 11 -1.6 0 0.0 0 0.0 15 48
8 A 8 LYS K H H X TS+ 0 0 -63.1 -36.8 178.6 53.0 105.7 29.2 4 -1.4 12 -1.7 0 0.0 0 0.0 9 42
9 A 9 CYS C H H X TS+ 0 0 -66.4 -39.5 179.1 55.0 104.6 27.8 5 -1.6 13 -2.1 0 0.0 0 0.0 13 53
10 A 10 LEU L H H X TS+ 0 0 -61.3 -38.0 179.4 49.7 107.9 27.4 6 -1.7 14 -1.8 0 0.0 0 0.0 13 63
11 A 11 THR T H H X TS+ 0 0 -69.3 -34.4 178.6 54.1 107.5 29.3 7 -1.6 15 -2.3 0 0.0 0 0.0 9 43
12 A 12 ALA A H H X TS+ 0 0 -65.4 -40.3 179.2 52.9 106.3 26.1 8 -1.7 16 -2.6 0 0.0 0 0.0 9 42
13 A 13 VAL V H H X TS+ 0 0 -61.2 -47.0 179.2 45.5 111.2 22.0 9 -2.1 17 -1.8 0 0.0 0 0.0 14 56
14 A 14 ARG R H H < TS+ 0 0 -62.6 -40.5 -180.0 51.4 113.4 26.2 10 -1.8 0 0.0 0 0.0 0 0.0 10 45
15 A 15 ARG R H H < TS+ 0 0 -61.4 -52.3 -178.5 31.8 119.8 17.7 11 -2.3 0 0.0 0 0.0 0 0.0 6 28
16 A 16 HIS H H H < TS- 0 0 -84.2 -15.5 -177.9 -149.1 85.9 52.9 12 -2.6 0 0.0 0 0.0 0 0.0 8 32
17 A 17 SER S h < T - 0 0 42.6 58.9 -179.2 -142.1 26.7 26.2 13 -1.8 0 0.0 0 0.0 0 0.0 9 40
18 A 18 PRO P e - 0 0 -53.9 140.0 177.4 -118.9 8.1 94.1 0 0.0 42 -3.0 0 0.0 20 -0.6 13 50
19 A 19 LEU L E E Aa - 42 0 -78.1 114.3 -178.9 -167.2 34.1 135.2 0 0.0 60 -3.1 0 0.0 61 -1.2 12 53
20 A 20 VAL V E E Aab - 43 61 -114.3 110.6 179.7 -154.0 8.4 160.6 42 -2.7 44 -2.0 18 -0.6 22 -0.7 17 67
21 A 21 HIS H E E Aab - 44 62 -84.9 113.7 178.9 -173.5 16.4 140.9 61 -2.8 63 -2.8 0 0.0 0 0.0 15 69
22 A 22 SER S E E A b - 0 63 -113.1 128.0 175.5 -171.2 17.9 162.8 44 -2.5 24 -0.7 20 -0.7 0 0.0 13 76
23 A 23 ILE I E E A b + 0 64 -114.8 96.3 -175.7 147.0 38.2 155.5 63 -2.7 65 -2.6 0 0.0 0 0.0 12 74
24 A 24 THR T - 0 0 -128.1 176.1 -178.8 -72.6 48.7 136.8 22 -0.7 0 0.0 0 0.0 0 0.0 13 66
25 A 25 ASN N t > > T - 0 0 -70.4 156.0 -176.7 -116.1 41.1 104.5 0 0.0 28 -1.2 0 0.0 29 -0.6 11 44
26 A 26 ASN N T T 4 3 TS+ 0 0 -70.8 -10.5 178.7 66.2 108.9 53.1 0 0.0 0 0.0 0 0.0 0 0.0 6 30
27 A 27 VAL V T T 4 3 TS+ 0 0 -79.7 -21.2 -176.6 27.0 115.9 43.4 0 0.0 0 0.0 0 0.0 0 0.0 8 27
28 A 28 VAL V T h > < TS+ 0 0 -126.2 9.2 -179.7 100.7 86.3 71.0 25 -1.2 32 -2.5 0 0.0 0 0.0 11 43
29 A 29 THR T H H X TS+ 0 0 -62.2 -47.1 -179.1 45.7 88.5 19.9 25 -0.6 33 -2.5 0 0.0 0 0.0 10 42
30 A 30 ASN N H H > TS+ 0 0 -62.4 -47.7 179.6 45.1 116.1 21.0 0 0.0 34 -2.7 0 0.0 0 0.0 7 36
31 A 31 PHE F H H > TS+ 0 0 -63.6 -41.9 178.4 52.5 112.1 24.7 0 0.0 35 -2.8 0 0.0 0 0.0 9 46
32 A 32 THR T H H X TS+ 0 0 -59.9 -46.1 178.7 45.8 112.2 19.8 28 -2.5 36 -2.2 0 0.0 0 0.0 11 56
33 A 33 ALA A H H X TS+ 0 0 -61.9 -48.6 179.5 47.3 114.7 21.0 29 -2.5 37 -2.4 0 0.0 0 0.0 11 54
34 A 34 ASN N H H X TS+ 0 0 -62.4 -38.5 178.1 51.0 110.9 29.8 30 -2.7 38 -2.6 0 0.0 0 0.0 9 46
35 A 35 GLY G H H X TS+ 0 0 -65.1 -44.2 178.6 46.8 112.2 23.2 31 -2.8 39 -2.4 0 0.0 0 0.0 11 62
36 A 36 LEU L H H X >TS+ 0 0 -64.0 -41.2 178.0 50.0 112.6 27.1 32 -2.2 41 -2.9 0 0.0 40 -1.7 15 65
37 A 37 LEU L H H < 5TS+ 0 0 -62.5 -45.0 178.7 48.2 111.8 21.5 33 -2.4 0 0.0 0 0.0 0 0.0 10 45
38 A 38 ALA A H H < 5TS+ 0 0 -60.9 -42.0 179.8 53.5 109.3 25.1 34 -2.6 0 0.0 0 0.0 0 0.0 11 47
39 A 39 LEU L H H < 5TS- 0 0 -62.0 -35.3 -179.1 -103.7 124.3 31.7 35 -2.4 0 0.0 0 0.0 0 0.0 10 61
40 A 40 GLY G T h < 5TS+ 0 0 118.9 13.7 178.8 120.9 80.2 56.9 36 -1.7 0 0.0 0 0.0 0 0.0 10 49
41 A 41 ALA A t > T - 0 0 -82.4 139.3 -178.3 -128.3 67.4 128.1 0 0.0 52 -2.4 0 0.0 51 -2.4 8 33
49 A 49 LYS K T T 4 3 TS+ 0 0 -54.6 -28.8 -179.4 65.9 104.3 42.6 0 0.0 0 0.0 0 0.0 0 0.0 9 32
50 A 50 GLU E T T 4 3 TS+ 0 0 -74.4 -6.1 178.7 13.4 121.9 56.8 0 0.0 0 0.0 0 0.0 0 0.0 5 24
51 A 51 GLU E T h > X TS+ 0 0 -141.0 -19.8 -178.8 93.3 95.1 54.7 48 -2.4 55 -1.6 0 0.0 54 -0.9 9 31
52 A 52 VAL V H H X 3 TS+ 0 0 -50.1 -34.7 179.5 56.5 88.4 38.0 48 -2.4 56 -2.6 0 0.0 0 0.0 14 45
53 A 53 ALA A H H > 3 TS+ 0 0 -65.2 -42.4 180.0 46.9 107.8 22.9 0 0.0 57 -1.6 0 0.0 0 0.0 13 44
54 A 54 ASP D H H > < TS+ 0 0 -68.5 -30.4 -179.8 47.0 115.3 37.2 51 -0.9 58 -0.5 0 0.0 0 0.0 8 37
55 A 55 MET M H H X > TS+ 0 0 -75.8 -49.9 -178.4 51.3 109.3 21.9 51 -1.6 58 -0.9 0 0.0 59 -0.7 12 44
56 A 56 ALA A H H < > TS+ 0 0 -57.4 -40.1 -178.1 61.1 102.6 30.6 52 -2.6 59 -0.8 0 0.0 0 0.0 15 54
57 A 57 LYS K H H < 3 TS+ 0 0 -62.6 -28.4 179.7 39.1 109.8 38.9 53 -1.6 0 0.0 0 0.0 0 0.0 11 42
58 A 58 ILE I H H < < TS+ 0 0 -100.6 -3.3 179.7 102.1 97.2 61.5 55 -0.9 0 0.0 54 -0.5 0 0.0 6 37
59 A 59 ALA A S h < < TS- 0 0 -77.4 163.1 177.2 -134.0 71.4 106.1 56 -0.8 0 0.0 55 -0.7 0 0.0 12 51
60 A 60 GLY G S S S+ 0 0 -84.3 -27.3 178.4 0.7 90.8 46.0 19 -3.1 0 0.0 0 0.0 0 0.0 13 59
61 A 61 ALA A E E Ab - 20 0 -159.1 153.1 179.4 -141.9 62.3 167.4 19 -1.2 21 -2.8 0 0.0 0 0.0 18 72
62 A 62 LEU L E E Abc - 21 91 -121.3 129.9 179.1 -167.2 16.6 170.3 90 -2.7 92 -2.7 0 0.0 0 0.0 18 73
63 A 63 VAL V E E Abc - 22 92 -122.8 125.8 -179.3 -161.2 2.8 171.6 21 -2.8 23 -2.7 0 0.0 0 0.0 16 83
64 A 64 LEU L E E Abc - 23 93 -110.9 127.7 -179.6 -179.0 8.7 156.8 92 -3.1 94 -2.7 0 0.0 0 0.0 12 85
65 A 65 ASN N E E A c - 0 94 -129.7 119.3 -177.9 -164.6 14.6 168.6 23 -2.6 0 0.0 0 0.0 0 0.0 12 74
66 A 66 ILE I e > T + 0 0 -92.2 29.2 -178.7 126.4 47.0 88.0 94 -1.6 69 -0.8 0 0.0 0 0.0 15 64
67 A 67 GLY G T T 3 TS+ 0 0 -55.6 -51.4 178.9 20.2 82.5 30.2 0 0.0 0 0.0 0 0.0 0 0.0 9 52
68 A 68 THR T T T 3 TS- 0 0 -123.8 73.1 -179.2 -167.3 93.8 128.3 0 0.0 0 0.0 0 0.0 0 0.0 8 38
69 A 69 LEU L t < T + 0 0 -55.5 164.9 177.3 173.7 18.8 86.4 66 -0.8 0 0.0 0 0.0 0 0.0 9 42
70 A 70 SER S h > T - 0 0 -167.8 147.9 179.3 -109.0 45.7 153.1 0 0.0 74 -1.9 0 0.0 0 0.0 6 35
71 A 71 LYS K H H > TS+ 0 0 -51.8 -42.2 -179.4 47.5 119.4 25.2 0 0.0 75 -1.4 0 0.0 0 0.0 6 30
72 A 72 GLU E H H > TS+ 0 0 -71.2 -42.9 -179.8 51.8 107.0 26.7 0 0.0 76 -2.2 0 0.0 0 0.0 6 33
73 A 73 SER S H H > TS+ 0 0 -66.2 -29.1 177.9 53.5 108.5 30.2 0 0.0 77 -2.2 0 0.0 0 0.0 10 42
74 A 74 VAL V H H X TS+ 0 0 -67.8 -41.3 178.8 49.5 108.6 24.8 70 -1.9 78 -1.7 0 0.0 0 0.0 12 50
75 A 75 GLU E H H X TS+ 0 0 -63.2 -41.7 178.9 49.7 110.5 24.2 71 -1.4 79 -2.2 0 0.0 0 0.0 9 40
76 A 76 ALA A H H X TS+ 0 0 -64.1 -39.7 179.4 55.4 107.7 24.6 72 -2.2 80 -2.9 0 0.0 0 0.0 12 47
77 A 77 MET M H H X TS+ 0 0 -59.5 -39.1 -179.8 46.2 109.5 30.5 73 -2.2 81 -2.5 0 0.0 0 0.0 13 63
78 A 78 ILE I H H X TS+ 0 0 -73.1 -38.0 177.6 51.4 111.0 26.5 74 -1.7 82 -2.8 0 0.0 0 0.0 11 57
79 A 79 ILE I H H X TS+ 0 0 -62.5 -43.6 179.5 45.4 114.1 19.1 75 -2.2 83 -2.1 0 0.0 0 0.0 11 46
80 A 80 ALA A H H X TS+ 0 0 -65.5 -44.1 179.7 50.8 112.5 23.8 76 -2.9 84 -2.7 0 0.0 0 0.0 13 57
81 A 81 GLY G H H X TS+ 0 0 -62.5 -42.0 178.8 49.1 109.8 28.2 77 -2.5 85 -2.6 0 0.0 0 0.0 14 62
82 A 82 LYS K H H X TS+ 0 0 -64.6 -41.7 178.5 48.9 112.1 22.3 78 -2.8 86 -2.3 0 0.0 0 0.0 11 44
83 A 83 SER S H H X TS+ 0 0 -61.8 -45.0 179.9 49.0 111.9 21.0 79 -2.1 87 -1.7 0 0.0 0 0.0 12 44
84 A 84 ALA A H H < >TS+ 0 0 -60.4 -44.1 179.0 52.1 109.9 23.5 80 -2.7 89 -2.5 0 0.0 0 0.0 16 50
85 A 85 ASN N H H < >5TS+ 0 0 -59.5 -42.4 178.9 53.0 107.0 27.0 81 -2.6 88 -1.1 0 0.0 0 0.0 12 41
86 A 86 GLU E H H < 35TS+ 0 0 -61.9 -37.3 -177.5 41.5 114.6 31.1 82 -2.3 0 0.0 0 0.0 0 0.0 8 29
87 A 87 HIS H T h < 35TS- 0 0 -100.5 17.4 178.6 -108.6 113.8 78.1 83 -1.7 0 0.0 0 0.0 0 0.0 7 29
88 A 88 GLY G T T <5T + 0 0 65.1 26.9 178.7 148.3 66.4 41.0 85 -1.1 0 0.0 0 0.0 0 0.0 6 38
89 A 89 VAL V t T - 0 0 -81.7 56.6 -179.1 -171.0 15.6 110.3 0 0.0 98 -2.2 0 0.0 0 0.0 16 66
96 A 96 VAL V T T 3 T + 0 0 -53.2 128.5 178.5 5.2 68.4 103.4 94 -1.6 0 0.0 0 0.0 0 0.0 10 59
97 A 97 GLY G T T > > TS+ 0 0 76.4 2.2 179.4 163.0 82.8 61.6 0 0.0 100 -2.7 0 0.0 101 -0.8 11 41
98 A 98 ALA A B B 4 a < TS+ 101 0 -57.9 125.3 -179.4 19.0 72.1 111.6 95 -2.2 0 0.0 0 0.0 0 0.0 14 40
99 A 99 GLY G T T 4 3 TS+ 0 0 97.5 -12.5 -179.4 86.8 106.3 77.6 101 -0.6 0 0.0 0 0.0 0 0.0 11 29
100 A 100 ALA A T T 4 < TS+ 0 0 -85.5 -42.1 177.6 15.9 100.0 31.9 97 -2.7 0 0.0 0 0.0 0 0.0 7 27
101 A 101 THR T B h X a TS- 98 0 -128.6 153.4 -179.4 -121.6 77.7 160.5 97 -0.8 105 -1.8 0 0.0 99 -0.6 8 24
102 A 102 PRO P H H > TS+ 0 0 -61.5 -43.4 -179.8 55.1 110.3 26.1 0 0.0 106 -2.6 0 0.0 0 0.0 7 25
103 A 103 PHE F H H > TS+ 0 0 -59.4 -41.0 178.9 49.1 107.9 28.1 0 0.0 107 -2.3 0 0.0 0 0.0 6 29
104 A 104 ARG R H H > TS+ 0 0 -64.2 -48.2 -179.4 48.3 111.6 22.4 0 0.0 108 -2.4 0 0.0 0 0.0 15 42
105 A 105 THR T H H X TS+ 0 0 -58.6 -45.3 178.8 48.5 112.9 20.3 101 -1.8 109 -2.4 0 0.0 0 0.0 14 38
106 A 106 GLU E H H X TS+ 0 0 -59.6 -48.6 -178.9 48.1 112.3 23.9 102 -2.6 110 -2.1 0 0.0 0 0.0 8 38
107 A 107 SER S H H X TS+ 0 0 -61.6 -42.2 178.8 50.2 111.5 27.0 103 -2.3 111 -2.2 0 0.0 0 0.0 10 45
108 A 108 ALA A H H X TS+ 0 0 -62.6 -45.9 179.8 46.7 112.2 22.6 104 -2.4 112 -2.0 0 0.0 0 0.0 12 58
109 A 109 ARG R H H X TS+ 0 0 -65.2 -33.3 177.6 56.2 109.4 29.6 105 -2.4 113 -1.2 0 0.0 0 0.0 10 46
110 A 110 ASP D H H X > TS+ 0 0 -61.1 -54.4 179.4 46.5 107.7 19.6 106 -2.1 114 -2.1 0 0.0 113 -0.6 8 44
111 A 111 ILE I H H X 3 TS+ 0 0 -56.2 -44.9 179.5 56.5 108.4 25.0 107 -2.2 115 -2.6 0 0.0 0 0.0 11 56
112 A 112 ILE I H H < 3 TS+ 0 0 -58.4 -31.3 179.5 45.1 110.9 39.2 108 -2.0 0 0.0 0 0.0 0 0.0 10 54
113 A 113 ARG R H H < < TS+ 0 0 -80.7 -41.0 -176.7 35.9 121.1 29.0 109 -1.2 0 0.0 110 -0.6 0 0.0 7 35
114 A 114 GLU E H H < TS+ 0 0 -89.3 -19.3 -176.5 53.5 113.6 51.6 110 -2.1 0 0.0 0 0.0 0 0.0 9 32
115 A 115 VAL V S h < TS- 0 0 -128.0 131.0 177.7 -135.1 70.8 169.2 111 -2.6 0 0.0 0 0.0 0 0.0 11 48
116 A 116 ARG R - 0 0 -79.1 127.5 -177.8 -151.1 32.7 134.9 0 0.0 0 0.0 0 0.0 0 0.0 9 47
117 A 117 LEU L - 0 0 -111.5 138.9 177.8 -163.6 27.0 149.1 0 0.0 0 0.0 0 0.0 0 0.0 11 67
118 A 118 ALA A S e S- 0 0 -79.8 -35.1 179.9 -0.6 83.6 33.9 91 -2.5 149 -1.0 0 0.0 0 0.0 10 64
119 A 119 ALA A E E Ade - 92 149 -156.7 149.4 176.3 -155.6 54.9 175.0 91 -1.3 93 -2.3 0 0.0 0 0.0 13 73
120 A 120 ILE I E E Ade - 93 150 -127.6 129.5 180.0 -168.8 14.1 177.4 149 -2.4 151 -2.7 0 0.0 0 0.0 14 78
121 A 121 ARG R E E A e + 0 151 -123.7 124.1 179.9 111.2 29.7 167.5 93 -2.6 0 0.0 0 0.0 0 0.0 14 77
122 A 122 GLY G E E A e - 0 152 -172.1 173.7 178.9 -75.3 62.9 166.9 151 -1.9 153 -1.7 0 0.0 0 0.0 12 64
123 A 123 ASN N h > T - 0 0 -78.5 169.2 -178.0 -93.5 57.5 111.5 0 0.0 127 -2.2 0 0.0 0 0.0 9 51
124 A 124 ALA A H H > TS+ 0 0 -49.6 -48.7 -179.0 48.7 124.4 29.1 0 0.0 128 -2.4 0 0.0 0 0.0 10 43
125 A 125 ALA A H H > TS+ 0 0 -60.2 -45.0 -179.7 50.5 111.6 22.0 0 0.0 129 -2.7 0 0.0 0 0.0 8 39
126 A 126 GLU E H H > TS+ 0 0 -60.6 -42.9 179.1 47.4 111.4 30.4 0 0.0 130 -1.7 0 0.0 0 0.0 13 47
127 A 127 ILE I H H X TS+ 0 0 -66.3 -45.4 179.5 48.4 113.2 21.2 123 -2.2 131 -2.9 0 0.0 0 0.0 15 60
128 A 128 ALA A H H < TS+ 0 0 -60.4 -51.0 179.4 44.9 114.2 18.8 124 -2.4 0 0.0 0 0.0 0 0.0 9 45
129 A 129 HIS H H H < TS+ 0 0 -64.4 -32.3 177.4 45.5 117.0 35.9 125 -2.7 0 0.0 0 0.0 0 0.0 9 43
130 A 130 THR T H H < T 0 0 -77.6 -35.6 -178.2 999.9 999.9 26.6 126 -1.7 0 0.0 0 0.0 0 0.0 12 54
131!A 131 VAL V h < T 0 0 -112.2 999.9 999.9 999.9 999.9 48.2 127 -2.9 0 0.0 0 0.0 0 0.0 7 50
132!A 147 GLY G h > T 0 0 999.9 -179.2 179.4 999.9 999.9 999.9 0 0.0 136 -2.4 0 0.0 0 0.0 4 28
133 A 148 GLY G H H > T + 0 0 -60.7 -30.2 178.8 52.5 999.9 37.6 0 0.0 137 -1.6 0 0.0 0 0.0 5 24
134 A 149 ASP D H H > TS+ 0 0 -73.1 -38.5 178.8 49.5 108.3 28.5 0 0.0 138 -2.1 0 0.0 0 0.0 6 27
135 A 150 ILE I H H > TS+ 0 0 -65.7 -40.9 178.9 52.8 109.7 24.4 0 0.0 139 -2.4 0 0.0 0 0.0 10 39
136 A 151 ILE I H H X TS+ 0 0 -61.2 -41.7 179.2 47.9 109.7 26.4 132 -2.4 140 -2.0 0 0.0 0 0.0 11 40
137 A 152 ARG R H H X TS+ 0 0 -68.2 -38.5 178.9 51.6 110.4 28.0 133 -1.6 141 -2.9 0 0.0 0 0.0 8 35
138 A 153 LEU L H H X TS+ 0 0 -63.5 -44.5 179.9 48.0 111.0 22.9 134 -2.1 142 -2.5 0 0.0 0 0.0 10 46
139 A 154 ALA A H H X TS+ 0 0 -63.2 -40.9 180.0 46.1 114.7 27.8 135 -2.4 143 -2.0 0 0.0 0 0.0 14 52
140 A 155 GLN Q H H X TS+ 0 0 -69.5 -44.4 179.2 49.6 112.4 23.4 136 -2.0 144 -2.3 0 0.0 0 0.0 15 41
141 A 156 GLN Q H H X TS+ 0 0 -60.5 -47.0 -179.3 43.1 115.5 20.0 137 -2.9 145 -2.3 0 0.0 0 0.0 8 35
142 A 157 ALA A H H X TS+ 0 0 -67.8 -38.0 179.3 51.5 113.1 29.6 138 -2.5 146 -2.4 0 0.0 0 0.0 12 48
143 A 158 ALA A H H X >TS+ 0 0 -65.0 -40.8 179.8 44.9 113.9 26.8 139 -2.0 148 -1.5 0 0.0 147 -0.7 14 46
144 A 159 GLN Q H H < 5TS+ 0 0 -71.0 -40.3 -179.8 50.3 113.1 26.0 140 -2.3 0 0.0 0 0.0 0 0.0 11 33
145 A 160 LYS K H H < 5TS+ 0 0 -64.7 -50.5 -179.5 31.4 121.7 19.2 141 -2.3 0 0.0 0 0.0 0 0.0 7 31
146 A 161 LEU L H H < 5TS- 0 0 -89.8 1.0 179.9 -128.2 100.6 66.3 142 -2.4 0 0.0 0 0.0 0 0.0 7 41
147 A 162 ASN N T h < 5TS+ 0 0 52.2 47.9 -177.3 105.3 74.6 22.8 143 -0.7 0 0.0 0 0.0 0 0.0 8 37
148 A 163 THR T S t T - 0 0 -143.1 147.6 179.6 -121.0 21.0 172.2 0 0.0 175 -1.8 0 0.0 0 0.0 9 45
173 A 188 LYS K G G > TS+ 0 0 -61.3 -21.1 179.2 78.6 103.1 46.3 0 0.0 176 -1.9 0 0.0 0 0.0 6 37
174 A 189 LEU L G G > TS+ 0 0 -61.8 -19.4 178.3 75.0 76.7 43.1 0 0.0 177 -1.9 0 0.0 0 0.0 9 39
175 A 190 LEU L G G X TS+ 0 0 -60.6 -28.7 -179.9 63.5 86.5 32.9 172 -1.8 178 -1.4 0 0.0 0 0.0 10 49
176 A 191 THR T G G < TS+ 0 0 -71.8 -9.0 -178.9 56.6 97.2 55.6 173 -1.9 0 0.0 0 0.0 0 0.0 7 32
177 A 192 LYS K G G < TS+ 0 0 -101.7 -0.1 -179.3 74.1 95.0 67.1 174 -1.9 179 -0.5 0 0.0 0 0.0 7 31
178 A 193 VAL V S g X TS- 0 0 -119.5 115.4 -180.0 -130.7 81.5 163.7 175 -1.4 181 -1.8 0 0.0 0 0.0 9 37
179 A 194 THR T T T 3 TS+ 0 0 -64.4 133.7 -179.8 23.4 93.3 112.9 177 -0.5 0 0.0 0 0.0 0 0.0 8 37
180 A 195 GLY G T T 3 TS+ 0 0 92.7 -4.4 179.3 119.4 83.1 65.8 0 0.0 0 0.0 0 0.0 0 0.0 9 50
181 A 196 ALA A t < T 0 0 -60.1 -43.5 178.3 999.9 999.9 22.9 178 -1.8 184 -1.4 0 0.0 0 0.0 8 66
182!A 197 GLY G 0 0 -72.5 999.9 999.9 999.9 999.9 21.4 0 0.0 185 -1.8 0 0.0 0 0.0 7 67
183!A 199 LEU L h > T 0 0 999.9 -37.2 179.8 999.9 999.9 999.9 0 0.0 187 -2.3 0 0.0 0 0.0 12 74
184 A 200 LEU L H H > T + 0 0 -59.7 -43.9 179.2 51.8 999.9 21.7 181 -1.4 188 -2.4 0 0.0 0 0.0 10 83
185 A 201 THR T H H > TS+ 0 0 -60.9 -37.5 177.8 48.4 110.9 27.4 182 -1.8 189 -1.5 0 0.0 0 0.0 12 75
186 A 202 SER S H H > TS+ 0 0 -70.0 -33.4 177.7 53.5 108.8 31.2 0 0.0 190 -1.8 0 0.0 0 0.0 13 80
187 A 203 VAL V H H X TS+ 0 0 -66.4 -37.4 177.3 54.8 104.5 27.2 183 -2.3 191 -1.9 0 0.0 0 0.0 12 87
188 A 204 VAL V H H X TS+ 0 0 -60.6 -37.3 178.3 52.6 107.0 26.4 184 -2.4 192 -2.2 0 0.0 0 0.0 13 79
189 A 205 GLY G H H X TS+ 0 0 -64.0 -42.3 179.1 53.4 105.0 25.3 185 -1.5 193 -1.2 0 0.0 0 0.0 15 80
190 A 206 ALA A H H < TS+ 0 0 -59.7 -39.1 178.6 46.0 111.8 30.7 186 -1.8 0 0.0 0 0.0 0 0.0 17 76
191 A 207 PHE F H H X > TS+ 0 0 -73.2 -36.8 178.6 55.7 107.6 31.1 187 -1.9 195 -2.1 0 0.0 194 -1.3 15 68
192 A 208 CYS C H H < 3 TS+ 0 0 -66.4 -23.3 -179.9 64.2 99.3 43.0 188 -2.2 0 0.0 0 0.0 0 0.0 14 64
193 A 209 ALA A T h < 3 TS+ 0 0 -74.1 -17.8 -179.5 25.7 116.6 49.6 189 -1.2 0 0.0 0 0.0 0 0.0 13 61
194 A 210 VAL V T T 4 < TS+ 0 0 -119.7 -19.3 -179.7 72.2 111.1 56.0 191 -1.3 196 -0.6 0 0.0 0 0.0 13 49
195 A 211 GLU E t < T - 0 0 -110.4 116.0 -179.7 -151.3 65.2 155.8 191 -2.1 0 0.0 0 0.0 0 0.0 10 48
196 A 212 GLU E S S S+ 0 0 -44.5 -51.5 180.0 62.1 82.8 37.1 194 -0.6 0 0.0 0 0.0 0 0.0 7 38
197 A 213 ASN N S h > TS- 0 0 -87.7 115.8 -179.5 -152.7 72.0 139.9 0 0.0 201 -2.3 0 0.0 0 0.0 7 46
198 A 214 PRO P H H > TS+ 0 0 -60.1 -25.0 178.7 59.4 93.2 40.0 0 0.0 202 -2.3 0 0.0 0 0.0 11 58
199 A 215 LEU L H H > TS+ 0 0 -68.8 -46.8 179.9 40.4 110.5 17.5 0 0.0 203 -2.2 0 0.0 0 0.0 10 63
200 A 216 PHE F H H > TS+ 0 0 -68.3 -39.2 178.5 55.1 113.2 28.2 0 0.0 204 -3.0 0 0.0 0 0.0 10 60
201 A 217 ALA A H H X TS+ 0 0 -57.6 -49.7 -179.2 45.8 110.8 18.4 197 -2.3 205 -2.7 0 0.0 0 0.0 16 65
202 A 218 ALA A H H X TS+ 0 0 -61.7 -45.9 179.7 48.0 113.5 26.0 198 -2.3 206 -2.7 0 0.0 0 0.0 14 77
203 A 219 ILE I H H X TS+ 0 0 -61.0 -46.4 179.6 46.7 114.5 18.2 199 -2.2 207 -2.4 0 0.0 0 0.0 13 72
204 A 220 ALA A H H X TS+ 0 0 -61.8 -41.7 179.4 48.4 114.4 28.2 200 -3.0 208 -2.3 0 0.0 0 0.0 15 72
205 A 221 ALA A H H X TS+ 0 0 -63.1 -57.7 -179.8 43.6 113.5 15.9 201 -2.7 209 -2.5 0 0.0 0 0.0 15 88
206 A 222 ILE I H H X TS+ 0 0 -57.8 -38.4 179.1 49.7 116.4 28.0 202 -2.7 210 -2.4 0 0.0 0 0.0 13 81
207 A 223 SER S H H X TS+ 0 0 -66.7 -51.1 178.9 46.3 111.5 21.1 203 -2.4 211 -2.4 0 0.0 0 0.0 16 73
208 A 224 SER S H H X TS+ 0 0 -59.5 -40.8 -179.9 47.7 115.5 26.9 204 -2.3 212 -2.2 0 0.0 0 0.0 13 74
209 A 225 TYR Y H H X TS+ 0 0 -68.9 -43.6 179.2 49.6 111.2 25.4 205 -2.5 213 -2.4 0 0.0 0 0.0 12 82
210 A 226 GLY G H H X TS+ 0 0 -63.6 -39.3 179.3 50.0 111.0 27.0 206 -2.4 214 -2.3 0 0.0 171 -0.6 12 68
211 A 227 VAL V H H X TS+ 0 0 -65.1 -46.2 178.3 48.0 111.2 18.4 207 -2.4 215 -2.6 0 0.0 0 0.0 15 59
212 A 228 ALA A H H X TS+ 0 0 -59.3 -41.3 178.8 51.6 111.8 27.3 208 -2.2 216 -2.1 0 0.0 0 0.0 13 59
213 A 229 ALA A H H X TS+ 0 0 -63.1 -42.4 178.3 47.7 110.5 26.8 209 -2.4 217 -2.1 0 0.0 0 0.0 13 61
214 A 230 GLN Q H H X TS+ 0 0 -64.4 -45.8 180.0 47.1 113.4 21.0 210 -2.3 218 -2.0 0 0.0 0 0.0 11 52
215 A 231 LEU L H H X TS+ 0 0 -64.7 -34.9 179.3 50.5 112.3 32.2 211 -2.6 219 -1.6 0 0.0 0 0.0 9 43
216 A 232 ALA A H H X TS+ 0 0 -70.3 -39.0 178.6 52.3 108.2 27.6 212 -2.1 220 -2.1 0 0.0 0 0.0 13 48
217 A 233 ALA A H H X TS+ 0 0 -64.3 -36.9 179.6 54.8 106.1 29.4 213 -2.1 221 -1.6 0 0.0 0 0.0 13 40
218 A 234 GLN Q H H < TS+ 0 0 -62.1 -45.1 179.6 43.5 112.0 22.2 214 -2.0 0 0.0 0 0.0 0 0.0 7 33
219 A 235 GLN Q H H < TS+ 0 0 -67.6 -37.5 -179.7 56.4 109.2 34.9 215 -1.6 0 0.0 0 0.0 0 0.0 7 31
220 A 236 THR T H H < > TS+ 0 0 -64.7 -32.0 -178.5 167.1 78.5 32.7 216 -2.1 223 -2.7 0 0.0 0 0.0 11 29
221 A 237 ALA A T h < 3 TS- 0 0 50.8 -126.3 -179.9 -23.7 72.6 106.7 217 -1.6 0 0.0 0 0.0 0 0.0 7 23
222 A 238 ASP D T T 3 TS+ 0 0 -101.8 24.1 -179.2 108.8 108.0 80.5 0 0.0 0 0.0 0 0.0 0 0.0 4 21
223 A 239 LYS K S t < TS- 0 0 -67.2 -39.4 179.2 -119.0 77.9 27.9 220 -2.7 0 0.0 0 0.0 0 0.0 8 19
224 A 240 GLY G h > T - 0 0 127.3 175.4 -179.8 -56.9 32.2 129.9 0 0.0 228 -1.7 0 0.0 0 0.0 8 24
225 A 241 PRO P H H > TS+ 0 0 -66.0 -24.0 178.6 60.0 124.2 43.2 0 0.0 229 -2.0 0 0.0 0 0.0 9 29
226 A 242 GLY G H H > TS+ 0 0 -69.8 -48.1 179.3 42.2 109.0 20.0 0 0.0 230 -1.5 0 0.0 0 0.0 7 28
227 A 243 SER S H H > TS+ 0 0 -66.3 -35.0 179.1 56.2 112.1 31.7 0 0.0 231 -2.7 0 0.0 0 0.0 9 29
228 A 244 PHE F H H X TS+ 0 0 -62.8 -45.2 -179.9 54.7 102.6 21.0 224 -1.7 232 -3.0 0 0.0 0 0.0 13 40
229 A 245 GLN Q H H X TS+ 0 0 -54.1 -46.8 179.2 41.8 113.6 22.0 225 -2.0 233 -1.4 0 0.0 0 0.0 9 50
230 A 246 ILE I H H X TS+ 0 0 -68.1 -40.8 179.1 51.4 114.4 25.8 226 -1.5 234 -1.9 0 0.0 0 0.0 8 44
231 A 247 GLU E H H X TS+ 0 0 -65.1 -37.6 177.9 56.9 104.7 31.4 227 -2.7 235 -3.0 0 0.0 0 0.0 12 42
232 A 248 LEU L H H X TS+ 0 0 -59.1 -45.4 178.5 47.0 108.2 22.8 228 -3.0 236 -1.8 0 0.0 0 0.0 12 58
233 A 249 LEU L H H X TS+ 0 0 -63.2 -38.9 178.2 51.6 112.3 27.0 229 -1.4 237 -1.0 0 0.0 0 0.0 12 51
234 A 250 ASN N H H X > TS+ 0 0 -61.6 -49.7 -179.4 46.6 111.1 16.8 230 -1.9 238 -2.2 0 0.0 237 -0.7 10 38
235 A 251 LYS K H H X 3 TS+ 0 0 -67.2 -27.9 177.3 61.8 102.3 42.4 231 -3.0 239 -2.6 0 0.0 0 0.0 12 49
236 A 252 LEU L H H < 3 TS+ 0 0 -65.6 -25.9 -179.9 40.3 114.1 32.6 232 -1.8 0 0.0 0 0.0 0 0.0 12 60
237 A 253 SER S H H < < TS+ 0 0 -86.4 -42.8 -177.0 34.5 124.2 30.7 233 -1.0 0 0.0 234 -0.7 0 0.0 9 46
238 A 254 THR T H H < TS+ 0 0 -94.1 -12.9 179.2 116.4 82.8 50.0 234 -2.2 0 0.0 0 0.0 0 0.0 6 37
239 A 255 VAL V h < T - 0 0 -58.1 135.7 -178.6 -151.6 53.1 106.8 235 -2.6 0 0.0 0 0.0 0 0.0 10 51
240 A 256 THR T h > T - 0 0 -108.8 170.5 177.0 -108.4 28.8 126.8 0 0.0 244 -1.8 0 0.0 0 0.0 7 44
241 A 257 GLU E H H > TS+ 0 0 -59.3 -41.7 179.8 54.6 122.3 23.9 0 0.0 245 -2.5 0 0.0 0 0.0 11 39
242 A 258 GLN Q H H > TS+ 0 0 -60.3 -41.6 179.6 52.9 104.8 26.4 0 0.0 246 -2.2 0 0.0 0 0.0 7 31
243 A 259 ASP D H H > TS+ 0 0 -61.2 -42.9 -178.9 46.9 110.8 26.9 0 0.0 247 -2.1 0 0.0 0 0.0 10 41
244 A 260 VAL V H H X TS+ 0 0 -67.1 -41.5 178.7 50.6 111.3 24.0 240 -1.8 248 -2.3 0 0.0 0 0.0 16 47
245 A 261 GLN Q H H < TS+ 0 0 -62.9 -38.1 -179.2 43.1 116.2 27.1 241 -2.5 0 0.0 0 0.0 0 0.0 11 38
246 A 262 GLU E H H < TS+ 0 0 -80.0 -30.9 -176.8 24.6 127.0 37.9 242 -2.2 0 0.0 0 0.0 0 0.0 7 33
247 A 263 TRP W H H < TS+ 0 0 -115.5 -11.2 179.6 104.8 88.4 53.1 243 -2.1 0 0.0 0 0.0 0 0.0 8 41
248 A 264 ALA A h < T - 0 0 -76.6 131.8 179.5 -159.2 50.3 125.6 244 -2.3 250 -0.6 0 0.0 0 0.0 15 48
249 A 265 THR T e + 0 0 -116.0 100.9 -179.1 169.4 18.3 154.2 0 0.0 169 -2.5 0 0.0 0 0.0 9 45
250 A 266 ILE I E E AH - 168 0 -115.1 123.7 -179.3 -174.7 8.3 163.5 248 -0.6 0 0.0 0 0.0 0 0.0 13 45
251 A 267 GLU E E E AH - 167 0 -126.3 118.6 177.9 -145.0 17.7 161.2 167 -2.9 167 -2.6 0 0.0 0 0.0 8 36
252 A 268 ARG R E E AH 166 0 -78.8 125.5 -179.6 999.9 999.9 128.3 0 0.0 0 0.0 0 0.0 0 0.0 8 35
253 A 269 VAL V E E AH 165 0 -90.3 999.9 999.9 999.9 999.9 146.4 165 -3.0 165 -0.6 0 0.0 0 0.0 6 32
1ekqA.pdb
1EKQ TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand HHHHHHHHHHHHHH EEEEE TTTHHHHHHHHHHHT EEE TTTHHHHHHHSSEEEEE TT HHHHHHHHHHHHHHHHTT EEEE TTBTT Kabs/Sand
chirality -+++++++++++++-------+--+++++++++++++-+----+++-++++++++++-+-----++-+-++++++++++++++++-+-------+++++ chirality
bends SSSSSSSSSSSSSS SSSSSSSSSSSSSSS SSSSSSSSSSSS SS SSSSSSSSSSSSSSSSS SSSS bends
turns TTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTT TTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33X33<>>3<< >33< >33< >3><3< 3-turns
bridge-2 bbbb cccc dd bridge-2
bridge-1 aaa aaa bbbb cccc a bridge-1
sheets AAAAA AAA AAAAA AAAA sheets
4-turns >>>>XXXXXXXX<<<< >44>X>>XXXXX<<<< >44>X>>X<<<< >>>>XXXXXXXXXX<<<< >444 4-turns
summary hHHHHHHHHHHHHHHheEEEEE tTThHHHHHHHHHHHhtEEE tTThHHHHHHHhSEEEEEeTTthHHHHHHHHHHHHHHHHhTteEEEEtTTBTT summary
sequence MDAQSAAKCLTAVRRHSPLVHSITNNVVTNFTANGLLALGASPVMAYAKEEVADMAKIAGALVLNIGTLSKESVEAMIIAGKSANEHGVPVILDPVGAGA sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand BHHHHHHHHHHHHHS SEEEE HHHHHHH HHHHHHHHHHHHHHTSEEEE SSSEEEE SS EEEE GGGGGSTT HHHHHHHHHTT SSHHH Kabs/Sand
chirality -+++++++++++++------+--++++++ +++++++++++++-+-----+-+---+--++-----++--+++++-++ +++++++++++-+-+++ chirality
bends SSSSSSSSSSSSSSS S SSSSSS SSSSSSSSSSSSSSS SSS SS SSSSSSSS SSSSSSSSSS SSSSS bends
turns TTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTT TTTTTTTTTTTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33< >>>X<33< 3-turns
bridge-2 eeee FFF GGGG HHHH bridge-2
bridge-1 a dd eeee FFF GGGG bridge-1
sheets AAAA AAAA AAAA AAAA sheets
4-turns X>>>XXXXXXX<<<< >>>>X<<<<>>>>XXXXXXXX<<<< >>>>XXX>>> 4-turns
summary hHHHHHHHHHHHHHh eEEEEhHHHHHHHhhHHHHHHHHHHHHHHhtEEEEeSSSEEEEeSSeEEEEe gGGGGGgTTt hHHHHHHHHHhTtShHHH summary
sequence TPFRTESARDIIREVRLAAIRGNAAEIAHTVGGDIIRLAQQAAQKLNTVIAITGEVDVIADTSHVYTLHNGHKLLTKVTGAGLLTSVVGAFCAVEENPLF sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHHHHHHHHHHHHHHHTTS HHHHHHHHHHHHHH HHHHHHH EEEE Kabs/Sand
chirality ++++++++++++++++++++-+--++++++++++++++--+++++++-+-- chirality
bends SSSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSS SSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 HHHH bridge-1
sheets AAAA sheets
4-turns XXXXXXXXXXXXXXXXX<<<< >>>>XXXXXXXX<<<<>>>>X<<<< 4-turns
summary HHHHHHHHHHHHHHHHHHHHhTthHHHHHHHHHHHHHHhhHHHHHHHheEEEE summary
sequence AAIAAISSYGVAAQLAAQQTADKGPGSFQIELLNKLSTVTEQDVQEWATIERV sequence
210 220 230 240 250
Messages
chain break between 131(A 131 ) and 132(A 147 )
chain break between 182(A 197 ) and 183(A 199 )