Secondary structure calculation program - copyright by David Keith Smith, 1989
1fthA.pdb
1FTH TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 117
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 A1003 MET M e 0 0 999.9 122.5 179.2 999.9 999.9 999.9 0 0.0 116 -1.9 0 0.0 0 0.0 5 14
2 A1004 ILE I E E AA + 115 0 -78.7 141.1 179.5 178.8 999.9 125.1 0 0.0 0 0.0 0 0.0 0 0.0 7 22
3 A1005 VAL V E E A* - 0 0 -128.4 13.3 178.9 -5.6 59.9 76.1 114 -2.4 0 0.0 0 0.0 0 0.0 8 25
4 A1006 GLY G E E AA - 114 0 165.2 152.6 179.4 -160.8 48.4 142.6 114 -0.7 114 -2.4 0 0.0 0 0.0 10 31
5 A1007 HIS H E E AA + 113 0 -153.4 135.8 179.8 169.2 14.2 166.4 0 0.0 0 0.0 0 0.0 0 0.0 12 33
6 A1008 GLY G E E AA - 112 0 -149.5 150.7 179.5 -172.0 7.9 177.5 112 -2.0 112 -2.5 0 0.0 0 0.0 12 34
7 A1009 ILE I E E AA - 111 0 -137.5 165.7 179.1 -171.1 1.7 155.5 0 0.0 0 0.0 0 0.0 0 0.0 13 38
8 A1010 ASP D E E AA - 110 0 -159.0 145.3 177.6 -167.4 7.5 168.5 110 -1.8 110 -2.0 0 0.0 0 0.0 11 36
9 A1011 ILE I E E AA - 109 0 -135.6 135.2 -177.4 -179.8 15.0 179.2 0 0.0 0 0.0 0 0.0 0 0.0 9 36
10 A1012 GLU E E E AA - 108 0 -141.2 144.3 178.4 -121.7 27.8 173.1 108 -2.2 108 -1.7 0 0.0 0 0.0 10 35
11 A1013 GLU E E E >AA > T - 107 0 -84.7 127.0 -178.9 -143.7 17.9 134.9 0 0.0 14 -1.0 0 0.0 15 -0.9 9 31
12 A1014 LEU L H H > 3 TS+ 0 0 -58.6 -34.4 179.9 64.1 96.2 36.3 106 -1.9 16 -2.0 0 0.0 0 0.0 13 34
13 A1015 ALA A H H > 3 TS+ 0 0 -60.0 -33.9 179.9 56.1 98.5 33.2 0 0.0 17 -2.0 0 0.0 0 0.0 7 30
14 A1016 SER S H H > < TS+ 0 0 -67.3 -37.9 179.0 46.2 108.4 31.1 11 -1.0 18 -1.3 0 0.0 0 0.0 8 30
15 A1017 ILE I H H X TS+ 0 0 -73.2 -35.5 -179.5 52.9 111.1 30.8 11 -0.9 19 -1.4 0 0.0 0 0.0 10 41
16 A1018 GLU E H H X TS+ 0 0 -67.4 -39.9 -179.9 50.6 107.4 25.0 12 -2.0 20 -2.1 0 0.0 0 0.0 9 35
17 A1019 SER S H H X TS+ 0 0 -64.9 -38.6 -179.9 56.0 106.5 27.8 13 -2.0 21 -1.7 0 0.0 0 0.0 8 23
18 A1020 ALA A H H < >TS+ 0 0 -61.3 -39.0 179.7 44.8 110.0 30.1 14 -1.3 23 -0.6 0 0.0 0 0.0 10 25
19 A1021 VAL V H H < >5TS+ 0 0 -72.0 -44.1 -179.7 52.5 110.6 24.9 15 -1.4 22 -1.7 0 0.0 0 0.0 11 32
20 A1022 THR T H H < 35TS+ 0 0 -60.7 -32.3 -179.1 71.5 96.2 33.1 16 -2.1 0 0.0 0 0.0 0 0.0 6 21
21 A1023 ARG R T h < 35TS- 0 0 -59.0 -19.6 178.8 -138.2 97.7 49.0 17 -1.7 0 0.0 0 0.0 0 0.0 6 16
22 A1024 HIS H T T <5T + 0 0 57.8 57.5 -178.8 132.3 59.0 15.3 19 -1.7 0 0.0 0 0.0 0 0.0 7 15
23 A1025 GLU E S t TS+ 0 0 91.1 22.8 -179.4 145.0 73.2 45.2 0 0.0 28 -1.2 0 0.0 0 0.0 7 21
25 A1027 PHE F H H > > T + 0 0 -57.3 -57.2 -178.9 46.9 69.4 18.5 0 0.0 29 -1.8 0 0.0 28 -0.8 9 30
26 A1028 ALA A H H > 3 TS+ 0 0 -55.4 -42.7 -179.6 54.6 109.4 28.0 0 0.0 30 -2.2 0 0.0 0 0.0 8 41
27 A1029 LYS K H H 4 3 TS+ 0 0 -63.5 -28.4 -179.7 47.7 110.3 37.2 0 0.0 0 0.0 0 0.0 0 0.0 8 34
28 A1030 ARG R H H < < TS+ 0 0 -81.6 -34.7 -178.0 40.3 116.5 33.0 24 -1.2 0 0.0 25 -0.8 0 0.0 8 33
29 A1031 VAL V H H < TS+ 0 0 -85.4 -32.6 -177.3 59.9 108.6 37.1 25 -1.8 0 0.0 0 0.0 0 0.0 9 42
30 A1032 LEU L S h < TS- 0 0 -106.1 149.3 177.9 -131.0 71.3 138.1 26 -2.2 0 0.0 0 0.0 0 0.0 13 43
31 A1033 THR T h > T - 0 0 -79.8 -179.1 178.9 -95.6 39.6 99.8 0 0.0 35 -2.0 0 0.0 0 0.0 9 35
32 A1034 ALA A H H > TS+ 0 0 -64.3 -49.9 179.6 46.1 125.9 18.3 0 0.0 36 -1.5 0 0.0 0 0.0 6 27
33 A1035 LEU L H H > TS+ 0 0 -59.8 -43.7 179.0 49.2 112.9 26.7 0 0.0 37 -0.9 0 0.0 0 0.0 6 31
34 A1036 GLU E H H > > TS+ 0 0 -63.1 -38.8 -179.8 57.3 107.4 25.9 0 0.0 38 -1.7 0 0.0 37 -0.7 11 41
35 A1037 MET M H H X 3 TS+ 0 0 -60.2 -37.7 -179.9 61.0 97.3 31.7 31 -2.0 39 -1.9 0 0.0 0 0.0 10 35
36 A1038 GLU E H H X 3 TS+ 0 0 -59.6 -34.5 179.9 45.9 106.8 32.5 32 -1.5 40 -0.5 0 0.0 0 0.0 8 24
37 A1039 ARG R H H X X TS+ 0 0 -74.7 -40.7 -179.3 57.6 107.7 27.9 33 -0.9 40 -0.7 34 -0.7 41 -0.5 8 32
38 A1040 PHE F H H < > TS+ 0 0 -58.1 -43.0 -178.9 51.2 104.1 29.8 34 -1.7 41 -0.8 0 0.0 0 0.0 10 36
39 A1041 THR T H H < 3 TS+ 0 0 -72.5 -19.2 -179.8 59.9 102.4 46.3 35 -1.9 0 0.0 0 0.0 0 0.0 8 23
40 A1042 SER S H H < < TS+ 0 0 -84.6 -11.1 -178.9 81.1 94.5 52.6 37 -0.7 0 0.0 36 -0.5 0 0.0 6 18
41 A1043 LEU L h < < T - 0 0 -93.7 165.9 -179.3 -150.4 64.1 117.6 38 -0.8 0 0.0 37 -0.5 0 0.0 8 20
42 A1044 LYS K h > > T - 0 0 -135.4 154.6 170.8 -15.9 45.3 159.6 0 0.0 45 -0.9 0 0.0 46 -0.7 7 17
43 A1045 GLY G H H > > TS- 0 0 63.9 -145.1 -177.5 -9.9 120.0 97.7 0 0.0 47 -1.1 0 0.0 46 -0.7 6 21
44 A1046 ARG R H H > 3 TS+ 0 0 -62.2 -32.6 -179.3 62.2 131.3 33.8 0 0.0 48 -2.2 0 0.0 0 0.0 6 29
45 A1047 ARG R H H > < TS+ 0 0 -63.0 -31.5 179.6 56.5 99.7 28.8 42 -0.9 49 -1.4 0 0.0 0 0.0 8 27
46 A1048 GLN Q H H X < TS+ 0 0 -65.7 -42.2 179.6 43.9 109.4 26.3 43 -0.7 50 -1.2 42 -0.7 0 0.0 11 33
47 A1049 ILE I H H X TS+ 0 0 -72.0 -36.8 179.8 56.2 109.9 29.4 43 -1.1 51 -2.4 0 0.0 0 0.0 11 45
48 A1050 GLU E H H X TS+ 0 0 -65.5 -31.4 178.9 55.7 103.0 35.7 44 -2.2 52 -2.2 0 0.0 0 0.0 10 46
49 A1051 TYR Y H H X TS+ 0 0 -66.5 -45.6 179.2 43.8 110.5 21.2 45 -1.4 53 -1.7 0 0.0 0 0.0 9 57
50 A1052 LEU L H H X TS+ 0 0 -63.5 -48.4 179.6 51.1 113.8 19.9 46 -1.2 54 -1.9 0 0.0 0 0.0 11 61
51 A1053 ALA A H H X TS+ 0 0 -56.7 -44.4 179.9 51.9 108.6 26.5 47 -2.4 55 -2.3 0 0.0 0 0.0 12 57
52 A1054 GLY G H H X TS+ 0 0 -61.7 -42.8 179.8 49.0 108.6 25.7 48 -2.2 56 -2.1 0 0.0 0 0.0 12 59
53 A1055 ARG R H H X TS+ 0 0 -66.3 -33.9 178.9 51.0 111.4 30.4 49 -1.7 57 -1.6 0 0.0 0 0.0 10 66
54 A1056 TRP W H H X TS+ 0 0 -67.7 -44.5 -179.6 48.0 110.7 21.4 50 -1.9 58 -1.8 0 0.0 0 0.0 9 65
55 A1057 SER S H H X TS+ 0 0 -64.7 -41.0 179.9 51.1 110.6 27.8 51 -2.3 59 -1.8 0 0.0 0 0.0 14 51
56 A1058 ALA A H H X TS+ 0 0 -65.7 -39.6 -179.9 50.6 108.9 28.1 52 -2.1 60 -1.8 0 0.0 0 0.0 14 60
57 A1059 LYS K H H X TS+ 0 0 -66.7 -39.9 178.5 48.4 110.7 27.0 53 -1.6 61 -1.7 0 0.0 0 0.0 10 62
58 A1060 GLU E H H X TS+ 0 0 -68.0 -35.5 179.7 53.3 110.1 29.7 54 -1.8 62 -1.3 0 0.0 0 0.0 12 49
59 A1061 ALA A H H X TS+ 0 0 -66.9 -38.5 179.0 51.2 106.8 29.4 55 -1.8 63 -1.4 0 0.0 0 0.0 14 49
60 A1062 PHE F H H X TS+ 0 0 -65.8 -40.2 -179.3 54.9 106.5 26.3 56 -1.8 64 -1.3 0 0.0 0 0.0 12 57
61 A1063 SER S H H < >TS+ 0 0 -64.0 -34.3 178.6 49.7 107.2 32.4 57 -1.7 66 -1.8 0 0.0 67 -1.4 12 45
62 A1064 LYS K H H < 5TS+ 0 0 -72.2 -32.9 178.7 57.5 105.4 32.8 58 -1.3 0 0.0 0 0.0 0 0.0 13 38
63 A1065 ALA A H H < 5TS+ 0 0 -65.4 -29.3 178.9 46.6 108.6 36.4 59 -1.4 0 0.0 0 0.0 0 0.0 14 39
64 A1066 MET M T h < 5TS- 0 0 -84.8 -17.1 179.3 -128.2 111.5 50.3 60 -1.3 0 0.0 0 0.0 0 0.0 9 40
65 A1067 GLY G T T 5TS+ 0 0 78.0 22.8 -178.1 95.2 83.6 45.8 0 0.0 0 0.0 0 0.0 0 0.0 7 26
66 A1068 THR T S t T - 0 0 -73.4 170.6 179.7 -110.3 24.3 99.3 0 0.0 75 -1.2 0 0.0 0 0.0 7 32
73 A1075 PHE F G G > TS+ 0 0 -69.7 -23.1 -178.7 73.7 110.2 42.1 0 0.0 76 -1.6 0 0.0 0 0.0 10 42
74 A1076 GLN Q G G 3 TS+ 0 0 -69.7 -5.8 -179.7 65.5 85.8 56.3 0 0.0 0 0.0 0 0.0 0 0.0 9 36
75 A1077 ASP D G G < TS+ 0 0 -93.9 -3.7 -179.8 58.6 98.9 61.0 72 -1.2 0 0.0 0 0.0 0 0.0 8 36
76 A1078 LEU L g < T - 0 0 -125.3 152.6 179.1 -172.5 61.2 155.0 73 -1.6 0 0.0 0 0.0 0 0.0 10 47
77 A1079 GLU E E E BB - 90 0 -149.9 135.0 -179.6 -164.4 7.7 168.3 90 -1.6 89 -1.8 0 0.0 90 -1.3 12 48
78 A1080 VAL V E E BB + 88 0 -123.6 115.0 179.4 160.8 19.3 163.3 0 0.0 0 0.0 0 0.0 0 0.0 11 49
79 A1081 LEU L E E BB - 87 0 -116.2 -171.1 179.8 -97.8 39.4 117.8 87 -1.8 87 -2.2 0 0.0 0 0.0 9 40
80 A1082 ASN N E E BB - 86 0 -118.3 130.1 -178.6 -139.4 32.6 163.7 0 0.0 0 0.0 0 0.0 0 0.0 9 28
81 A1083 ASN N e > T - 0 0 -77.6 -177.3 -177.7 -81.5 40.0 91.9 85 -2.4 84 -2.2 0 0.0 0 0.0 8 19
82 A1084 GLU E T T 3 TS+ 0 0 -66.7 -1.4 177.8 50.9 131.3 59.9 0 0.0 0 0.0 0 0.0 0 0.0 5 11
83 A1085 ARG R T T 3 TS- 0 0 -110.6 -1.7 179.5 -107.5 120.8 69.1 0 0.0 0 0.0 0 0.0 0 0.0 5 9
84 A1086 GLY G S t < TS+ 0 0 89.0 7.5 -179.4 133.1 74.2 58.5 81 -2.2 0 0.0 0 0.0 0 0.0 6 17
85 A1087 ALA A e - 0 0 -96.1 143.3 179.9 -108.3 59.1 135.2 0 0.0 81 -2.4 0 0.0 0 0.0 7 24
86 A1088 PRO P E E BB + 80 0 -67.3 142.5 -179.4 165.6 45.2 111.5 0 0.0 0 0.0 0 0.0 0 0.0 11 41
87 A1089 TYR Y E E BB - 79 0 -155.6 154.9 179.5 -96.0 42.3 172.1 79 -2.2 79 -1.8 0 0.0 89 -0.8 9 41
88 A1090 PHE F E E BB + 78 0 -79.9 110.5 178.7 173.5 33.5 130.7 0 0.0 0 0.0 0 0.0 0 0.0 10 48
89 A1091 SER S E E B* S+ 0 0 -87.1 -17.9 177.8 30.9 75.3 50.3 77 -1.8 0 0.0 87 -0.8 0 0.0 8 34
90 A1092 GLN Q E E BB S+ 77 0 -143.1 130.9 179.0 127.3 74.1 170.1 77 -1.3 77 -1.6 0 0.0 0 0.0 8 34
91 A1093 ALA A - 0 0 -175.9 150.8 179.8 -106.4 60.6 155.1 0 0.0 93 -1.4 0 0.0 0 0.0 8 40
92 A1094 PRO P S S S+ 0 0 -87.5 63.8 -178.9 93.3 85.9 116.2 0 0.0 0 0.0 0 0.0 0 0.0 4 34
93 A1095 PHE F - 0 0 -154.3 143.6 -172.0 -160.1 54.6 170.1 91 -1.4 0 0.0 0 0.0 0 0.0 4 34
94 A1096 SER S + 0 0 -109.4 -6.5 -177.9 72.2 68.8 61.0 0 0.0 0 0.0 0 0.0 0 0.0 4 22
95 A1097 GLY G S S S- 0 0 -93.8 -159.9 177.3 -59.2 96.4 90.7 0 0.0 0 0.0 0 0.0 0 0.0 8 26
96 A1098 LYS K E E AC - 115 0 -86.1 137.4 178.5 -158.3 44.1 135.1 115 -2.4 115 -2.0 0 0.0 98 -0.5 7 27
97 A1099 ILE I E E AC - 114 0 -118.2 114.0 179.0 -161.3 1.6 162.1 0 0.0 99 -0.6 0 0.0 0 0.0 9 44
98 A1100 TRP W E E AC + 113 0 -97.5 120.6 -178.6 177.2 18.3 150.2 113 -2.4 113 -1.9 96 -0.5 0 0.0 7 42
99 A1101 LEU L E E AC + 112 0 -128.4 142.8 177.3 176.5 12.9 163.1 97 -0.6 0 0.0 0 0.0 0 0.0 11 49
100 A1102 SER S E E AC - 111 0 -145.0 138.6 -179.5 -171.1 5.2 174.1 111 -1.5 111 -1.8 0 0.0 0 0.0 8 41
101 A1103 ILE I E E AC + 110 0 -130.7 144.3 179.7 171.1 7.7 165.8 0 0.0 0 0.0 0 0.0 0 0.0 11 40
102 A1104 SER S E E AC - 109 0 -149.6 155.8 -178.7 -178.6 4.6 172.3 109 -2.0 109 -2.5 0 0.0 0 0.0 7 35
103 A1105 HIS H E E AC - 108 0 -156.2 162.1 176.3 -165.7 16.3 174.0 0 0.0 0 0.0 0 0.0 0 0.0 8 33
104 A1106 THR T e - 0 0 -126.4 -164.5 179.7 -79.4 57.2 119.9 107 -2.3 0 0.0 0 0.0 0 0.0 6 21
105 A1107 ASP D S S S+ 0 0 -81.4 -4.5 -179.2 29.2 128.7 55.3 0 0.0 0 0.0 0 0.0 0 0.0 5 24
106 A1108 GLN Q S e S+ 0 0 -123.7 -27.9 -179.4 31.8 119.2 47.4 0 0.0 12 -1.9 0 0.0 0 0.0 8 23
107 A1109 PHE F E E AA - 11 0 -133.3 165.3 176.1 -155.0 50.7 151.6 0 0.0 104 -2.3 0 0.0 0 0.0 10 31
108 A1110 VAL V E E AAC - 10 103 -137.0 143.3 179.9 -170.0 14.7 170.7 10 -1.7 10 -2.2 0 0.0 0 0.0 16 38
109 A1111 THR T E E AAC - 9 102 -135.6 153.1 179.6 -172.8 3.2 164.4 102 -2.5 102 -2.0 0 0.0 0 0.0 13 36
110 A1112 ALA A E E AAC - 8 101 -147.3 150.6 -179.2 -167.1 4.5 175.2 8 -2.0 8 -1.8 0 0.0 0 0.0 15 44
111 A1113 SER S E E AAC - 7 100 -141.4 136.8 -179.5 -170.9 4.2 178.5 100 -1.8 100 -1.5 0 0.0 0 0.0 13 39
112 A1114 VAL V E E AAC - 6 99 -132.0 140.5 178.2 -174.5 4.8 168.1 6 -2.5 6 -2.0 0 0.0 0 0.0 15 45
113 A1115 ILE I E E AAC - 5 98 -133.9 129.3 -179.4 -150.8 13.4 175.5 98 -1.9 98 -2.4 0 0.0 0 0.0 13 37
114 A1116 LEU L E E AAC + 4 97 -103.0 136.9 -178.1 172.0 21.1 145.7 4 -2.4 3 -2.4 0 0.0 4 -0.7 13 35
115 A1117 GLU E E E AAC - 2 96 -145.9 149.0 176.9 -169.9 18.0 172.7 96 -2.0 96 -2.4 0 0.0 0 0.0 11 25
116 A1118 GLU E e 0 0 -142.3 129.0 -179.3 999.9 999.9 169.5 1 -1.9 0 0.0 0 0.0 0 0.0 8 19
117 A1119 ASN N 0 0 -116.7 999.9 999.9 999.9 999.9 121.6 0 0.0 0 0.0 0 0.0 0 0.0 4 14
1fthA.pdb
1FTH TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEEEEEEHHHHHHHHHTTSSHHHHHS HHHHHHHHH HHHHHHHHHHHHHHHHHHHHHTTS SSSS GGG EEEE TTS EEEEE S SEEEEE Kabs/Sand
chirality +--+------+++++++++-+-++++++--+++++++++---++++++++++++++++++++-+--+++--+++--+---+-+-+-+++-+-+---++- chirality
bends SSSSSSSSSS SS SSSSS SSSSSSSSS SSSSSSSSSSSSSSSSSSSSSSSS SSSS SSS SSS SS S S bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTT TTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33< >33< >33X>3<<>>3<< >>3<< >33< 3-turns
bridge-2 bridge-2
bridge-1 A*AAAAAAAA BBBB BBB*B CCCCC bridge-1
sheets AAAAAAAAAA BBBB BBBBB AAAAA sheets
4-turns >>>>XXX<<<< >>>4<<<>>>>XXX<<<<>>>>XXXXXXXXXXXXXXX<<<< 4-turns
summary eEEEEEEEEEEHHHHHHHHHhTthHHHHHhhHHHHHHHHHhhHHHHHHHHHHHHHHHHHHHHHhTt SSSSgGGGgEEEEeTTteEEEEE S SEEEEE summary
sequence MIVGHGIDIEELASIESAVTRHEGFAKRVLTALEMERFTSLKGRRQIEYLAGRWSAKEAFSKAMGTGISKLGFQDLEVLNNERGAPYFSQAPFSGKIWLS sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEE SSEEEEEEEEE Kabs/Sand
chirality +---++-------+- chirality
bends SS bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 CCCCCCCC bridge-2
bridge-1 CCC AAAAAAAAA bridge-1
sheets AAA AAAAAAAAA sheets
4-turns 4-turns
summary EEEeSeEEEEEEEEEe summary
sequence ISHTDQFVTASVILEEN sequence
110