Secondary structure calculation program - copyright by David Keith Smith, 1989
1pgtA.pdb
1PGT TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 210
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 0 MET M 0 0 999.9 151.6 -178.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 15
2 A 1 PRO P - 0 0 -66.4 142.2 178.2 -130.7 999.9 111.5 0 0.0 0 0.0 0 0.0 0 0.0 7 23
3 A 2 PRO P S e S+ 0 0 -66.5 -11.5 -173.2 76.3 87.4 41.9 0 0.0 59 -3.0 0 0.0 0 0.0 8 28
4 A 3 TYR Y E E AA + 58 0 -108.3 136.5 175.4 177.4 54.1 145.7 0 0.0 30 -2.5 0 0.0 0 0.0 11 40
5 A 4 THR T E E AAb - 57 30 -132.5 130.6 175.4 -158.7 12.0 177.8 57 -1.9 57 -2.5 0 0.0 7 -0.5 12 39
6 A 5 VAL V E E AAb - 56 31 -108.8 122.9 178.4 -165.8 5.3 162.6 30 -2.6 32 -3.4 0 0.0 8 -0.6 12 54
7 A 6 VAL V E E AAb + 55 32 -107.7 116.6 -178.1 126.4 33.8 158.8 55 -3.1 55 -2.1 5 -0.5 0 0.0 12 48
8 A 7 TYR Y E E A b - 0 33 -161.9 166.9 175.7 -82.4 60.8 168.0 32 -1.8 34 -2.3 6 -0.6 0 0.0 13 51
9 A 8 PHE F - 0 0 -67.2 160.4 -178.2 -90.8 61.9 105.3 0 0.0 11 -2.2 0 0.0 0 0.0 10 44
10 A 9 PRO P S S S+ 0 0 -78.6 65.5 -178.1 95.9 95.9 115.1 0 0.0 0 0.0 0 0.0 0 0.0 9 36
11 A 10 VAL V S S S- 0 0 -144.7 164.0 178.0 -124.7 77.9 156.8 9 -2.2 0 0.0 0 0.0 0 0.0 10 44
12 A 11 ARG R S g > > TS+ 0 0 -77.2 -54.2 174.1 122.0 70.2 15.2 203 -2.2 15 -2.1 0 0.0 16 -0.7 11 57
13 A 12 GLY G G G 4 > TS- 0 0 38.4 -128.7 179.3 -9.4 86.2 85.9 204 -2.5 16 -0.9 0 0.0 0 0.0 8 62
14 A 13 ARG R G G 4 3 TS+ 0 0 -81.1 2.5 175.3 60.8 133.8 70.1 0 0.0 0 0.0 0 0.0 0 0.0 7 63
15 A 14 CYS C G h > < TS+ 0 0 -103.4 -6.4 -175.4 87.0 77.4 59.2 12 -2.1 19 -2.5 0 0.0 0 0.0 10 65
16 A 15 ALA A H H X < TS+ 0 0 -63.0 -38.5 178.4 47.9 89.9 17.8 13 -0.9 20 -2.4 12 -0.7 0 0.0 9 65
17 A 16 ALA A H H > TS+ 0 0 -68.0 -47.3 179.8 47.6 112.3 24.3 0 0.0 21 -2.1 0 0.0 0 0.0 11 64
18 A 17 LEU L H H > TS+ 0 0 -67.7 -30.3 173.3 51.8 111.6 26.8 0 0.0 22 -2.2 0 0.0 0 0.0 11 68
19 A 18 ARG R H H X TS+ 0 0 -70.2 -41.0 173.7 48.9 110.0 23.8 15 -2.5 23 -3.1 0 0.0 0 0.0 8 70
20 A 19 MET M H H X TS+ 0 0 -59.8 -39.6 179.4 51.1 110.9 23.7 16 -2.4 24 -2.9 0 0.0 0 0.0 12 64
21 A 20 LEU L H H X TS+ 0 0 -64.4 -47.2 -179.3 43.6 113.6 19.1 17 -2.1 25 -1.9 0 0.0 0 0.0 10 59
22 A 21 LEU L H H < >TS+ 0 0 -66.7 -40.8 178.7 47.2 116.3 23.1 18 -2.2 27 -2.5 0 0.0 0 0.0 11 54
23 A 22 ALA A H H < >5TS+ 0 0 -64.4 -47.1 -178.3 47.3 114.0 18.6 19 -3.1 26 -1.8 0 0.0 0 0.0 12 50
24 A 23 ASP D H H < 35TS+ 0 0 -63.2 -33.3 -179.2 51.0 111.6 34.9 20 -2.9 0 0.0 0 0.0 0 0.0 12 44
25 A 24 GLN Q T h < 35TS- 0 0 -86.5 4.8 177.3 -118.5 113.4 66.7 21 -1.9 0 0.0 0 0.0 0 0.0 7 40
26 A 25 GLY G T T <5T + 0 0 67.7 29.2 177.2 146.1 63.3 42.3 23 -1.8 0 0.0 0 0.0 0 0.0 7 29
27 A 26 GLN Q t T - 0 0 -79.1 156.3 179.3 -112.2 27.7 118.5 33 -0.6 39 -2.2 0 0.0 0 0.0 8 29
36 A 35 VAL V H H > TS+ 0 0 -52.3 -33.8 -179.5 56.4 121.5 27.4 0 0.0 40 -2.0 0 0.0 0 0.0 7 25
37 A 36 GLU E H H > TS+ 0 0 -66.9 -45.5 177.9 47.9 104.1 25.1 0 0.0 41 -1.2 0 0.0 0 0.0 7 16
38 A 37 THR T H H > TS+ 0 0 -62.5 -40.1 -178.3 53.7 111.3 23.2 0 0.0 42 -0.9 0 0.0 0 0.0 9 23
39 A 38 TRP W H H < TS+ 0 0 -64.6 -37.8 179.4 54.7 103.5 27.0 35 -2.2 0 0.0 0 0.0 0 0.0 11 28
40 A 39 GLN Q H H < TS+ 0 0 -70.6 -21.7 176.0 72.5 91.1 36.1 36 -2.0 0 0.0 0 0.0 0 0.0 6 20
41 A 40 GLU E H H < TS- 0 0 -54.3 -48.6 174.9 -145.5 97.9 13.4 37 -1.2 0 0.0 0 0.0 0 0.0 7 16
42 A 41 GLY G h X T + 0 0 111.6 -20.6 -176.1 99.9 67.3 83.9 38 -0.9 46 -2.0 0 0.0 0 0.0 8 19
43 A 42 SER S H H > TS+ 0 0 -69.1 -44.2 178.5 48.3 83.2 29.7 0 0.0 47 -1.2 0 0.0 0 0.0 7 19
44 A 43 LEU L H H > TS+ 0 0 -61.8 -42.3 -179.0 51.9 112.6 23.1 0 0.0 48 -0.5 0 0.0 0 0.0 9 29
45 A 44 LYS K H H 4 > TS+ 0 0 -60.6 -47.9 177.8 53.7 104.7 24.9 0 0.0 48 -1.6 0 0.0 0 0.0 9 27
46 A 45 ALA A H H < 3 TS+ 0 0 -58.4 -28.3 178.6 52.8 108.9 36.9 42 -2.0 0 0.0 0 0.0 0 0.0 8 18
47 A 46 SER S H H < 3 TS+ 0 0 -83.6 -10.7 -178.1 96.5 87.2 52.4 43 -1.2 0 0.0 0 0.0 0 0.0 7 24
48 A 47 CYS C S h < X TS- 0 0 -83.2 139.3 -173.5 -128.4 79.2 134.2 45 -1.6 51 -1.8 44 -0.5 0 0.0 11 30
49 A 48 LEU L T T 3 TS+ 0 0 -52.6 -51.1 177.6 20.0 107.1 32.9 0 0.0 0 0.0 0 0.0 0 0.0 7 23
50 A 49 TYR Y T T 3 TS- 0 0 -105.1 20.3 177.7 -105.3 113.9 84.8 0 0.0 0 0.0 0 0.0 0 0.0 5 22
51 A 50 GLY G S t < TS+ 0 0 71.3 12.4 -179.6 90.3 88.6 46.7 48 -1.8 0 0.0 0 0.0 0 0.0 8 27
52 A 51 GLN Q - 0 0 -136.8 167.0 172.6 -88.1 64.0 154.9 0 0.0 0 0.0 0 0.0 0 0.0 9 37
53 A 52 LEU L S S S+ 0 0 -111.5 160.6 6.9 79.3 72.3 145.2 0 0.0 0 0.0 0 0.0 0 0.0 10 47
54 A 53 PRO P e + 0 0 -77.1 162.1 174.3 179.3 53.7 74.7 0 0.0 65 -0.7 0 0.0 0 0.0 13 49
55 A 54 LYS K E E AAC - 7 64 -123.7 139.0 -173.1 -169.7 5.8 159.9 7 -2.1 7 -3.1 0 0.0 0 0.0 13 51
56 A 55 PHE F E E AAC - 6 63 -136.2 136.8 177.3 -157.8 8.2 176.3 63 -2.3 63 -3.1 0 0.0 0 0.0 12 49
57 A 56 GLN Q E E AAC - 5 62 -119.8 132.6 173.0 -177.5 10.0 165.0 5 -2.5 5 -1.9 0 0.0 59 -0.6 12 41
58 A 57 ASP D E E AAC> TS- 4 61 -117.3 95.5 -172.0 -53.6 76.6 157.1 61 -2.8 61 -2.3 0 0.0 0 0.0 9 38
59 A 58 GLY G T e 3 TS- 0 0 64.4 -133.0 -177.8 -24.3 122.1 118.8 3 -3.0 0 0.0 57 -0.6 0 0.0 7 23
60 A 59 ASP D T T 3 TS+ 0 0 -96.1 6.8 177.3 108.2 114.5 75.3 0 0.0 62 -0.7 0 0.0 0 0.0 5 17
61 A 60 LEU L E E AC < T - 58 0 -83.6 113.3 179.6 -162.9 55.1 149.1 58 -2.3 58 -2.8 0 0.0 63 -0.5 6 23
62 A 61 THR T E E AC - 57 0 -100.8 122.2 -178.2 -175.1 10.0 155.5 60 -0.7 0 0.0 0 0.0 0 0.0 9 34
63 A 62 LEU L E E AC - 56 0 -121.2 146.3 172.8 -167.7 12.3 142.1 56 -3.1 56 -2.3 61 -0.5 0 0.0 9 35
64 A 63 TYR Y E E AC + 55 0 -117.5 163.2 177.2 66.3 52.2 152.8 0 0.0 0 0.0 0 0.0 0 0.0 14 37
65 A 64 GLN Q h > > T - 0 0 88.6 106.3 -179.3 -125.5 70.0 37.6 54 -0.7 69 -2.2 0 0.0 68 -0.5 9 39
66 A 65 SER S H H > 3 TS+ 0 0 -48.5 -42.3 -179.6 47.5 110.2 33.0 0 0.0 70 -2.1 0 0.0 0 0.0 9 56
67 A 66 ASN N H H > 3 TS+ 0 0 -74.6 -28.4 174.0 55.2 108.6 36.8 0 0.0 71 -2.5 0 0.0 0 0.0 6 53
68 A 67 THR T H H > < TS+ 0 0 -67.0 -42.8 177.1 50.2 107.4 22.2 65 -0.5 72 -2.3 0 0.0 0 0.0 9 43
69 A 68 ILE I H H X TS+ 0 0 -58.6 -46.1 175.8 48.3 111.8 16.0 65 -2.2 73 -2.5 0 0.0 0 0.0 12 53
70 A 69 LEU L H H X TS+ 0 0 -59.0 -47.3 176.4 47.2 112.7 22.0 66 -2.1 74 -2.8 0 0.0 0 0.0 10 60
71 A 70 ARG R H H X TS+ 0 0 -61.7 -38.2 179.9 51.8 110.7 29.0 67 -2.5 75 -2.2 0 0.0 0 0.0 10 49
72 A 71 HIS H H H X TS+ 0 0 -63.0 -45.8 177.7 44.0 113.8 16.8 68 -2.3 76 -2.8 0 0.0 0 0.0 8 45
73 A 72 LEU L H H X TS+ 0 0 -64.6 -39.1 176.5 55.1 111.3 22.0 69 -2.5 77 -3.7 0 0.0 0 0.0 11 55
74 A 73 GLY G H H X >TS+ 0 0 -60.2 -42.1 176.4 44.4 112.0 22.8 70 -2.8 79 -2.3 0 0.0 78 -0.6 12 47
75 A 74 ARG R H H < 5TS+ 0 0 -66.4 -50.7 -174.5 39.3 119.0 19.7 71 -2.2 0 0.0 0 0.0 0 0.0 9 32
76 A 75 THR T H H < 5TS+ 0 0 -77.6 -26.1 175.5 44.4 120.3 32.7 72 -2.8 0 0.0 0 0.0 0 0.0 7 30
77 A 76 LEU L H H < 5TS- 0 0 -96.4 6.0 176.2 -113.3 111.9 65.9 73 -3.7 0 0.0 0 0.0 0 0.0 6 36
78 A 77 GLY G T h < 5TS+ 0 0 71.0 40.4 178.5 128.5 76.7 28.2 74 -0.6 0 0.0 0 0.0 0 0.0 8 34
79 A 78 LEU L t TS- 0 0 -157.1 -178.6 -178.5 -79.9 89.5 155.0 0 0.0 87 -2.5 0 0.0 0 0.0 6 21
84 A 83 GLN Q H H > TS+ 0 0 -62.9 -37.1 179.1 52.0 123.9 32.2 0 0.0 88 -1.8 0 0.0 0 0.0 7 19
85 A 84 GLN Q H H > TS+ 0 0 -64.2 -44.2 -179.1 49.0 110.7 23.8 0 0.0 89 -1.9 0 0.0 0 0.0 6 21
86 A 85 GLU E H H > TS+ 0 0 -64.0 -41.8 174.8 53.2 108.2 20.2 0 0.0 90 -2.7 0 0.0 0 0.0 12 33
87 A 86 ALA A H H X TS+ 0 0 -58.9 -42.0 179.4 52.5 107.2 29.9 83 -2.5 91 -2.1 0 0.0 0 0.0 11 36
88 A 87 ALA A H H X TS+ 0 0 -62.8 -39.8 179.4 46.8 110.7 21.5 84 -1.8 92 -2.0 0 0.0 0 0.0 8 27
89 A 88 LEU L H H X TS+ 0 0 -69.0 -34.9 174.1 54.0 110.1 26.2 85 -1.9 93 -2.1 0 0.0 0 0.0 9 39
90 A 89 VAL V H H X TS+ 0 0 -58.6 -47.0 177.0 47.5 109.7 25.5 86 -2.7 94 -2.5 0 0.0 0 0.0 15 50
91 A 90 ASP D H H X TS+ 0 0 -57.5 -43.8 -177.2 54.6 108.9 23.6 87 -2.1 95 -2.5 0 0.0 0 0.0 9 43
92 A 91 MET M H H X TS+ 0 0 -62.1 -39.9 175.3 45.6 110.6 24.7 88 -2.0 96 -1.5 0 0.0 0 0.0 8 35
93 A 92 VAL V H H X TS+ 0 0 -65.8 -52.5 -179.1 50.7 112.0 18.9 89 -2.1 97 -2.6 0 0.0 0 0.0 11 52
94 A 93 ASN N H H X TS+ 0 0 -55.4 -41.3 179.6 50.7 109.2 28.5 90 -2.5 98 -2.7 0 0.0 0 0.0 11 54
95 A 94 ASP D H H X TS+ 0 0 -66.2 -31.3 176.1 51.7 109.2 25.3 91 -2.5 99 -2.1 0 0.0 0 0.0 8 42
96 A 95 GLY G H H X TS+ 0 0 -65.8 -45.0 178.0 49.4 110.4 21.1 92 -1.5 100 -1.8 0 0.0 0 0.0 8 40
97 A 96 VAL V H H X TS+ 0 0 -58.2 -48.9 177.9 50.6 110.0 23.4 93 -2.6 101 -2.9 0 0.0 0 0.0 11 54
98 A 97 GLU E H H X TS+ 0 0 -58.2 -40.5 177.8 55.7 106.2 27.1 94 -2.7 102 -2.7 0 0.0 0 0.0 8 45
99 A 98 ASP D H H X TS+ 0 0 -58.6 -42.9 178.1 41.4 112.5 21.8 95 -2.1 103 -1.4 0 0.0 0 0.0 8 34
100 A 99 LEU L H H X TS+ 0 0 -73.6 -39.5 174.2 55.5 111.9 27.1 96 -1.8 104 -2.5 0 0.0 0 0.0 9 42
101 A 100 ARG R H H X TS+ 0 0 -57.0 -40.6 -180.0 55.0 104.6 23.3 97 -2.9 105 -3.2 0 0.0 0 0.0 9 48
102 A 101 CYS C H H X TS+ 0 0 -60.6 -40.4 178.4 45.2 109.9 21.4 98 -2.7 106 -2.0 0 0.0 0 0.0 8 34
103 A 102 LYS K H H X TS+ 0 0 -68.7 -41.6 177.4 51.5 112.5 25.6 99 -1.4 107 -2.1 0 0.0 0 0.0 8 39
104 A 103 TYR Y H H X TS+ 0 0 -59.8 -44.6 -179.0 48.8 110.4 23.1 100 -2.5 108 -2.4 0 0.0 0 0.0 8 51
105 A 104 VAL V H H X TS+ 0 0 -63.8 -40.6 179.1 53.4 108.5 24.5 101 -3.2 109 -2.4 0 0.0 0 0.0 8 42
106 A 105 SER S H H X >TS+ 0 0 -60.4 -44.9 177.2 46.8 111.4 21.7 102 -2.0 110 -2.2 0 0.0 111 -0.6 9 31
107 A 106 LEU L H H X 5TS+ 0 0 -60.2 -59.3 -179.9 46.7 113.4 17.0 103 -2.1 111 -1.6 0 0.0 0 0.0 12 38
108 A 107 ILE I H H < 5TS+ 0 0 -52.5 -43.8 -175.3 32.3 123.4 29.8 104 -2.4 0 0.0 0 0.0 0 0.0 11 38
109 A 108 TYR Y H H < 5TS+ 0 0 -97.3 -16.0 -179.2 18.2 133.3 47.8 105 -2.4 0 0.0 0 0.0 0 0.0 8 28
110 A 109 THR T H H < 5TS+ 0 0 -133.6 -5.6 -179.1 17.0 131.6 55.6 106 -2.2 0 0.0 0 0.0 0 0.0 6 22
111 A 110 ASN N h X TS+ 0 0 -64.5 -54.3 -178.9 45.7 76.9 21.5 0 0.0 116 -1.9 0 0.0 0 0.0 10 29
113 A 112 GLU E H H 4 TS+ 0 0 -56.1 -50.3 -177.9 29.7 125.9 17.1 0 0.0 0 0.0 0 0.0 0 0.0 5 22
114 A 113 ALA A H H 4 TS+ 0 0 -84.8 -28.9 -176.5 42.2 125.4 42.0 0 0.0 0 0.0 0 0.0 0 0.0 6 17
115 A 114 GLY G H H X TS+ 0 0 -93.8 -17.3 -173.1 88.6 86.7 48.7 111 -2.5 119 -2.6 0 0.0 0 0.0 9 24
116 A 115 LYS K H H X TS+ 0 0 -53.8 -40.4 -176.6 49.1 89.0 31.9 112 -1.9 120 -2.6 0 0.0 0 0.0 10 31
117 A 116 ASP D H H > TS+ 0 0 -67.6 -45.9 178.8 43.1 114.1 17.3 0 0.0 121 -2.0 0 0.0 0 0.0 7 24
118 A 117 ASP D H H > TS+ 0 0 -64.0 -41.0 179.0 53.5 114.0 29.2 0 0.0 122 -2.1 0 0.0 0 0.0 7 23
119 A 118 TYR Y H H X TS+ 0 0 -59.9 -51.0 -179.9 45.6 109.8 12.9 115 -2.6 123 -0.9 0 0.0 0 0.0 9 37
120 A 119 VAL V H H < > TS+ 0 0 -61.7 -35.9 178.8 55.2 110.9 28.8 116 -2.6 123 -0.6 0 0.0 0 0.0 8 39
121 A 120 LYS K H H < 3 TS+ 0 0 -62.0 -42.7 179.3 43.9 111.2 22.8 117 -2.0 0 0.0 0 0.0 0 0.0 7 27
122 A 121 ALA A H H X > TS+ 0 0 -79.3 -9.0 -177.2 93.1 91.1 57.3 118 -2.1 126 -1.2 0 0.0 125 -0.5 8 24
123 A 122 LEU L H H X < TS+ 0 0 -56.3 -49.3 -178.9 58.1 73.9 32.8 119 -0.9 127 -1.8 120 -0.6 0 0.0 9 42
124 A 123 PRO P H H > 3 TS+ 0 0 -52.6 -38.2 -179.7 51.6 106.5 29.2 0 0.0 128 -2.2 0 0.0 0 0.0 9 36
125 A 124 GLY G H H 4 < TS+ 0 0 -69.4 -33.6 174.6 49.4 110.3 26.5 122 -0.5 0 0.0 0 0.0 0 0.0 7 28
126 A 125 GLN Q H H < TS+ 0 0 -75.1 -26.7 177.5 44.8 114.1 42.9 122 -1.2 0 0.0 0 0.0 0 0.0 8 38
127 A 126 LEU L H H X > TS+ 0 0 -87.1 -26.5 178.5 81.1 92.4 39.4 123 -1.8 131 -1.4 0 0.0 130 -1.2 8 52
128 A 127 LYS K H H X 3 TS+ 0 0 -48.3 -43.1 177.5 61.6 82.8 30.4 124 -2.2 132 -3.0 0 0.0 0 0.0 9 37
129 A 128 PRO P H H > 3 TS+ 0 0 -53.6 -37.7 -179.9 48.7 105.1 26.5 0 0.0 133 -2.2 0 0.0 0 0.0 8 38
130 A 129 PHE F H H > < TS+ 0 0 -75.1 -29.3 172.5 50.7 109.9 26.0 127 -1.2 134 -2.4 0 0.0 0 0.0 10 58
131 A 130 GLU E H H X TS+ 0 0 -67.1 -42.1 177.0 50.6 111.4 18.7 127 -1.4 135 -3.0 0 0.0 0 0.0 11 42
132 A 131 THR T H H X TS+ 0 0 -61.3 -45.6 177.5 49.4 108.9 24.4 128 -3.0 136 -1.8 0 0.0 0 0.0 8 36
133 A 132 LEU L H H X TS+ 0 0 -59.7 -45.9 179.8 49.2 112.0 18.6 129 -2.2 137 -1.0 0 0.0 0 0.0 10 43
134 A 133 LEU L H H < > TS+ 0 0 -58.6 -45.1 -178.3 55.1 107.4 17.9 130 -2.4 140 -1.6 0 0.0 137 -1.2 16 47
135 A 134 SER S H H X 3 TS+ 0 0 -60.3 -29.7 179.1 49.4 108.1 30.3 131 -3.0 139 -0.8 0 0.0 0 0.0 10 28
136 A 135 GLN Q H H < 3 TS+ 0 0 -83.6 -14.4 179.4 75.1 97.1 48.5 132 -1.8 138 -0.9 0 0.0 0 0.0 8 27
137 A 136 ASN N T h < X>TS- 0 0 -103.5 92.1 177.9 -49.2 128.6 142.9 134 -1.2 140 -1.3 133 -1.0 142 -0.5 13 32
138 A 137 GLN Q G G 4 >5TS- 0 0 49.6 47.9 178.5 -57.7 106.8 30.3 136 -0.9 141 -1.4 0 0.0 0 0.0 8 23
139 A 138 GLY G G G < 35TS- 0 0 56.9 31.8 176.1 -69.9 91.1 40.0 135 -0.8 0 0.0 0 0.0 0 0.0 7 24
140 A 139 GLY G G G <5TS+ 0 0 65.8 17.3 -179.6 122.1 104.2 51.9 134 -1.6 0 0.0 137 -1.3 0 0.0 13 33
141 A 140 LYS K T g <5TS+ 0 0 -86.5 -15.8 -177.4 23.4 72.2 54.8 138 -1.4 0 0.0 0 0.0 0 0.0 9 31
142 A 141 THR T S t TS- 0 0 -138.3 124.0 178.2 -34.9 122.9 169.8 0 0.0 148 -0.7 0 0.0 0 0.0 13 53
146 A 145 GLY G T T 3 TS- 0 0 65.1 -155.0 179.0 -63.6 92.4 102.1 0 0.0 143 -0.9 0 0.0 0 0.0 10 38
147 A 146 ASP D T T 3 TS+ 0 0 -124.3 35.6 173.1 73.1 109.9 83.9 0 0.0 0 0.0 0 0.0 0 0.0 6 34
148 A 147 GLN Q S t < TS- 0 0 -135.5 147.1 -179.5 -99.0 89.3 164.1 145 -0.7 0 0.0 0 0.0 0 0.0 9 38
149 A 148 ILE I - 0 0 -66.7 150.0 178.9 -167.5 41.8 110.1 0 0.0 0 0.0 0 0.0 0 0.0 9 58
150 A 149 SER S h > > T - 0 0 -129.7 169.4 175.2 -101.0 38.5 149.6 0 0.0 154 -1.2 0 0.0 153 -1.0 13 59
151 A 150 PHE F H H > 3 TS+ 0 0 -59.0 -29.8 -177.5 63.4 120.3 35.6 79 -2.3 155 -1.5 0 0.0 0 0.0 14 60
152 A 151 ALA A H H > 3 TS+ 0 0 -67.0 -32.6 179.0 60.0 94.4 34.7 0 0.0 156 -2.8 0 0.0 0 0.0 11 66
153 A 152 ASP D H H > < TS+ 0 0 -62.0 -42.4 177.8 48.4 105.5 20.7 150 -1.0 157 -3.2 0 0.0 0 0.0 10 71
154 A 153 TYR Y H H X TS+ 0 0 -64.5 -36.9 -179.0 45.2 113.8 26.9 150 -1.2 158 -2.2 0 0.0 0 0.0 12 69
155 A 154 ASN N H H X TS+ 0 0 -69.7 -41.0 179.3 47.8 115.0 18.5 151 -1.5 159 -2.3 0 0.0 0 0.0 12 64
156 A 155 LEU L H H X TS+ 0 0 -64.5 -43.0 178.6 54.6 109.5 22.6 152 -2.8 160 -2.5 0 0.0 0 0.0 10 68
157 A 156 LEU L H H X TS+ 0 0 -58.5 -46.9 178.0 46.6 109.6 19.3 153 -3.2 161 -2.6 0 0.0 0 0.0 11 65
158 A 157 ASP D H H X TS+ 0 0 -60.7 -45.9 -177.9 51.6 110.6 24.8 154 -2.2 162 -2.6 0 0.0 0 0.0 10 67
159 A 158 LEU L H H X TS+ 0 0 -59.5 -37.6 -178.2 47.4 111.9 23.7 155 -2.3 163 -1.5 0 0.0 0 0.0 10 65
160 A 159 LEU L H H X TS+ 0 0 -71.4 -38.3 177.0 51.4 111.4 21.0 156 -2.5 164 -1.5 0 0.0 0 0.0 9 66
161 A 160 LEU L H H X TS+ 0 0 -64.6 -43.7 -178.2 47.0 110.5 25.9 157 -2.6 165 -1.2 0 0.0 0 0.0 9 54
162 A 161 ILE I H H X TS+ 0 0 -71.1 -28.7 178.0 53.5 110.1 35.2 158 -2.6 166 -1.7 0 0.0 0 0.0 10 55
163 A 162 HIS H H H X TS+ 0 0 -75.1 -24.1 176.8 56.1 103.8 39.4 159 -1.5 167 -2.5 0 0.0 0 0.0 10 55
164 A 163 GLU E H H < TS+ 0 0 -74.9 -24.2 175.9 48.4 108.8 35.2 160 -1.5 0 0.0 0 0.0 0 0.0 11 39
165 A 164 VAL V H H < TS+ 0 0 -77.8 -37.6 -179.7 43.5 116.0 26.3 161 -1.2 0 0.0 0 0.0 0 0.0 8 35
166 A 165 LEU L H H < TS+ 0 0 -73.2 -42.7 -177.2 15.5 134.2 29.7 162 -1.7 0 0.0 0 0.0 0 0.0 7 44
167 A 166 ALA A S h < > TS- 0 0 -137.0 80.9 -176.6 -148.9 84.9 137.1 163 -2.5 170 -2.4 0 0.0 0 0.0 8 35
168 A 167 PRO P T T 3 TS+ 0 0 -54.1 134.5 -177.2 22.4 84.7 106.5 0 0.0 0 0.0 0 0.0 0 0.0 8 26
169 A 168 GLY G T g > TS+ 0 0 83.7 3.3 179.7 128.9 81.5 65.1 0 0.0 172 -1.9 0 0.0 0 0.0 6 26
170 A 169 CYS C G G X TS+ 0 0 -63.2 -24.6 178.8 52.7 71.9 36.0 167 -2.4 173 -0.6 0 0.0 0 0.0 10 37
171 A 170 LEU L G G > TS+ 0 0 -86.1 -6.8 -179.0 91.3 81.4 60.7 0 0.0 174 -1.9 0 0.0 0 0.0 10 40
172 A 171 ASP D G G < TS+ 0 0 -60.3 -22.6 178.7 56.1 84.3 38.8 169 -1.9 0 0.0 0 0.0 0 0.0 7 28
173 A 172 ALA A G G < TS+ 0 0 -84.1 -3.8 -176.5 63.0 103.1 56.3 170 -0.6 0 0.0 0 0.0 0 0.0 6 30
174 A 173 PHE F h > < T - 0 0 -128.2 89.2 -176.6 -179.6 57.4 141.7 171 -1.9 178 -2.4 0 0.0 0 0.0 9 35
175 A 174 PRO P H H > TS+ 0 0 -56.8 -40.7 -176.1 48.3 83.7 31.0 0 0.0 179 -1.9 0 0.0 0 0.0 8 30
176 A 175 LEU L H H > TS+ 0 0 -72.8 -36.6 179.1 46.4 113.3 21.7 0 0.0 180 -2.1 0 0.0 0 0.0 11 39
177 A 176 LEU L H H > TS+ 0 0 -71.9 -33.9 178.3 53.6 111.7 34.5 0 0.0 181 -2.3 0 0.0 0 0.0 11 54
178 A 177 SER S H H X TS+ 0 0 -64.2 -48.7 -178.9 41.2 112.9 20.2 174 -2.4 182 -1.9 0 0.0 0 0.0 10 45
179 A 178 ALA A H H X TS+ 0 0 -66.2 -35.3 179.6 55.6 113.2 33.8 175 -1.9 183 -2.6 0 0.0 0 0.0 8 38
180 A 179 TYR Y H H X TS+ 0 0 -64.5 -48.1 178.1 47.8 107.7 21.4 176 -2.1 184 -2.4 0 0.0 0 0.0 12 52
181 A 180 VAL V H H X TS+ 0 0 -58.5 -42.7 -179.5 47.7 114.1 27.6 177 -2.3 185 -2.3 0 0.0 0 0.0 11 49
182 A 181 GLY G H H X TS+ 0 0 -67.3 -39.3 -179.4 49.7 112.0 24.6 178 -1.9 186 -0.9 0 0.0 0 0.0 8 36
183 A 182 ARG R H H < TS+ 0 0 -67.9 -39.1 -179.7 41.8 115.3 27.3 179 -2.6 0 0.0 0 0.0 0 0.0 8 35
184 A 183 LEU L H H < > TS+ 0 0 -77.0 -39.7 179.7 56.6 109.1 25.1 180 -2.4 187 -1.9 0 0.0 0 0.0 9 47
185 A 184 SER S H H < 3 TS+ 0 0 -62.1 -20.5 -178.9 61.0 102.8 42.9 181 -2.3 0 0.0 0 0.0 0 0.0 9 43
186 A 185 ALA A T h < 3 TS+ 0 0 -87.0 -5.8 179.0 119.9 70.5 59.9 182 -0.9 0 0.0 0 0.0 0 0.0 8 30
187 A 186 ARG R S h > < TS- 0 0 -64.4 128.5 -172.3 -121.5 73.2 114.6 184 -1.9 191 -3.4 0 0.0 0 0.0 9 31
188 A 187 PRO P H H > TS+ 0 0 -44.0 -54.2 -177.6 37.7 105.3 29.2 0 0.0 192 -1.8 0 0.0 0 0.0 7 24
189 A 188 LYS K H H > TS+ 0 0 -70.7 -36.9 177.7 47.1 120.2 26.9 0 0.0 193 -2.0 0 0.0 0 0.0 10 29
190 A 189 LEU L H H > TS+ 0 0 -69.2 -41.8 178.0 52.9 109.1 22.8 0 0.0 194 -2.9 0 0.0 0 0.0 13 41
191 A 190 LYS K H H X TS+ 0 0 -58.4 -44.5 179.7 50.5 109.8 18.7 187 -3.4 195 -1.1 0 0.0 0 0.0 10 34
192 A 191 ALA A H H < > TS+ 0 0 -60.6 -41.8 177.3 46.2 112.6 20.4 188 -1.8 195 -0.5 0 0.0 0 0.0 8 27
193 A 192 PHE F H H < > TS+ 0 0 -66.1 -45.5 -177.9 55.9 107.6 23.2 189 -2.0 196 -1.7 0 0.0 0 0.0 12 37
194 A 193 LEU L H H < 3 TS+ 0 0 -63.3 -21.4 179.5 44.7 111.2 42.1 190 -2.9 0 0.0 0 0.0 0 0.0 10 42
195 A 194 ALA A T h < < TS+ 0 0 -104.7 13.5 -178.8 104.4 94.3 70.6 191 -1.1 0 0.0 192 -0.5 0 0.0 8 26
196 A 195 SER S S h > X TS- 0 0 -94.9 154.1 177.3 -115.4 81.1 123.8 193 -1.7 200 -2.2 0 0.0 199 -1.6 8 22
197 A 196 PRO P H H > 3 TS+ 0 0 -51.2 -38.8 -177.1 63.9 111.5 36.8 0 0.0 201 -2.1 0 0.0 0 0.0 6 22
198 A 197 GLU E H H 4 3 TS+ 0 0 -65.9 -19.6 173.9 29.0 116.8 42.3 0 0.0 0 0.0 0 0.0 0 0.0 7 36
199 A 198 TYR Y H H 4 X TS+ 0 0 -99.1 -55.9 -179.4 45.6 123.1 34.2 196 -1.6 202 -1.8 0 0.0 0 0.0 10 39
200 A 199 VAL V H H < 3 TS+ 0 0 -54.9 -40.5 -175.5 54.3 110.0 36.0 196 -2.2 0 0.0 0 0.0 0 0.0 9 30
201 A 200 ASN N T h < 3 TS+ 0 0 -86.5 7.6 174.4 86.4 89.5 64.1 197 -2.1 0 0.0 0 0.0 0 0.0 6 22
202 A 201 LEU L S t < TS- 0 0 -102.4 136.6 177.5 -118.4 82.5 150.3 199 -1.8 0 0.0 0 0.0 0 0.0 9 34
203 A 202 PRO P - 0 0 -66.4 157.1 -179.5 -127.0 17.6 108.8 0 0.0 12 -2.2 0 0.0 0 0.0 10 36
204 A 203 ILE I S S S+ 0 0 -72.4 -45.7 -178.6 14.3 89.1 19.9 0 0.0 13 -2.5 0 0.0 0 0.0 9 42
205 A 204 ASN N S t > TS- 0 0 -122.5 171.6 -179.8 -107.7 82.9 138.7 0 0.0 208 -0.6 0 0.0 0 0.0 11 44
206 A 205 GLY G T T 3 TS+ 0 0 -74.7 -16.8 -170.9 52.5 103.3 49.9 0 0.0 0 0.0 0 0.0 0 0.0 8 35
207 A 206 ASN N T T 3 TS- 0 0 -114.0 17.4 179.7 -98.6 109.5 81.6 0 0.0 0 0.0 0 0.0 0 0.0 5 25
208 A 207 GLY G S t < TS+ 0 0 78.1 12.9 178.9 120.0 85.2 51.7 205 -0.6 0 0.0 0 0.0 0 0.0 6 25
209 A 208 LYS K 0 0 -114.9 138.3 179.1 999.9 999.9 157.5 0 0.0 0 0.0 0 0.0 0 0.0 7 30
210 A 209 GLN Q 0 0 -155.6 999.9 999.9 999.9 999.9 155.2 0 0.0 0 0.0 0 0.0 0 0.0 8 42
1pgtA.pdb
1PGT TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SEEEEE SSSGGGHHHHHHHHHTT EEEE HHHHHH HHHHHSTTS S EEEETTEEEE HHHHHHHHHHHHT S SSHHHHHHHHHHHHHHHHH Kabs/Sand
chirality -++--+--+-+-+++++++++++-+-+-------+++++-++++++-+-+-++-----+---+-+++++++++++-++--+-+++++++++++++++++ chirality
bends S SSSSSSSSSSSSSSSS SSSSSS SSSSSSSSS S SSS SSSSSSSSSSSSS S SSSSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >>3<< >33< >33X33< >33< >33< 3-turns
bridge-2 bbbb CCCC bridge-2
bridge-1 AAAA bbbb AAAA CCCC bridge-1
sheets AAAAA AAAA AAAA AAAA sheets
4-turns >44>X>>XXX<<<< >>>><<>4<<< >>>>XXXXXX<<<< >>>>XXXXXXXXXXXXXX 4-turns
summary eEEEEE SSgGGhHHHHHHHHHhTt EEEEehHHHHHHhHHHHHhTTt SeEEEEeTEEEEhHHHHHHHHHHHHhtS ShHHHHHHHHHHHHHHHHH summary
sequence MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDL sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHHHHHH HHHHHHHHHHHHHHHHHHHHHHHHHTGGGTS SSTTS HHHHHHHHHHHHHHHHSTTGGGG HHHHHHHHHHHTSHHHHHHHTSHHHH Kabs/Sand
chirality ++++++++++++++++++++++++++++++++++++---++--+--+---++++++++++++++++-++++++-++++++++++++-++++++++-++++ chirality
bends SSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS SSSSS SSSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >3><3< >33< >33X>3<< >33< >33< >3>X><<< >33< >>344XX>>X<4>XXX>>>XXXXXXXXXX<<<< >>>>XXXXX<<<<>>>>X<<<<>>44< 4-turns
summary HHHHHHHHHHhHHHHHHHHHHHHHHHHHHHHHHHHHhGGGgt StTTt hHHHHHHHHHHHHHHHHhTgGGGGhHHHHHHHHHHHhhHHHHHHHhhHHHH summary
sequence RCKYVSLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYV sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand TS SSTTS Kabs/Sand
chirality +--+-+-+ chirality
bends SS SSSSS bends
turns TT TTTT turns
5-turns 5-turns
3-turns 3< >33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns < 4-turns
summary ht StTTt summary
sequence NLPINGNGKQ sequence
210