Secondary structure calculation program - copyright by David Keith Smith, 1989
1iw7E.pdb
1IW7 TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 95
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 E 2 ALA A 0 0 999.9 -142.6 179.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 11
2 E 3 GLU E t > T - 0 0 -101.9 150.0 -179.9 -80.1 999.9 138.1 0 0.0 5 -1.2 0 0.0 0 0.0 4 22
3 E 4 PRO P T T 3 TS- 0 0 -47.0 136.5 179.1 -25.0 99.4 96.3 0 0.0 0 0.0 0 0.0 0 0.0 5 25
4 E 5 GLY G T h > 3 TS+ 0 0 21.0 54.8 179.1 159.6 76.8 46.7 0 0.0 8 -2.3 0 0.0 0 0.0 7 25
5 E 6 ILE I H H > < TS+ 0 0 -66.7 -33.3 177.9 49.3 77.2 30.5 2 -1.2 9 -3.1 0 0.0 0 0.0 7 29
6 E 7 ASP D H H > TS+ 0 0 -67.1 -50.5 178.6 51.5 108.3 16.5 0 0.0 10 -2.6 0 0.0 0 0.0 6 23
7 E 8 LYS K H H > TS+ 0 0 -51.4 -42.0 178.8 46.6 113.9 28.2 0 0.0 11 -0.9 0 0.0 0 0.0 8 24
8 E 9 LEU L H H X > TS+ 0 0 -64.2 -58.3 179.7 52.9 108.4 11.1 4 -2.3 11 -2.0 0 0.0 12 -0.5 12 37
9 E 10 PHE F H H < > TS+ 0 0 -45.2 -39.5 -179.4 53.0 108.5 33.6 5 -3.1 12 -1.0 0 0.0 0 0.0 10 29
10 E 11 GLY G H H < 3 TS+ 0 0 -71.2 -25.2 -178.5 66.1 96.4 40.5 6 -2.6 0 0.0 0 0.0 0 0.0 7 23
11 E 12 MET M H H < < TS+ 0 0 -75.3 -6.9 179.2 61.5 99.6 56.2 8 -2.0 0 0.0 7 -0.9 0 0.0 7 32
12 E 13 VAL V S h < < TS- 0 0 -120.3 158.7 178.4 -136.1 74.1 147.1 9 -1.0 0 0.0 8 -0.5 0 0.0 9 28
13 E 14 ASP D S S S+ 0 0 -78.2 -27.8 -179.5 31.0 95.6 37.7 0 0.0 0 0.0 0 0.0 0 0.0 6 19
14 E 15 SER S S h > > TS- 0 0 -136.9 134.5 179.1 -135.5 71.8 175.6 0 0.0 18 -1.3 0 0.0 17 -1.2 7 20
15 E 16 LYS K H H > > TS+ 0 0 -45.0 -64.9 -178.8 51.2 107.9 18.4 0 0.0 18 -1.3 0 0.0 19 -1.1 8 21
16 E 17 TYR Y H H > 3 TS+ 0 0 -50.2 -24.3 179.4 61.9 103.6 45.2 0 0.0 20 -1.2 0 0.0 0 0.0 6 21
17 E 18 ARG R H H > < TS+ 0 0 -72.2 -41.3 179.3 55.9 96.7 23.9 14 -1.2 21 -2.2 0 0.0 0 0.0 9 27
18 E 19 LEU L H H X < TS+ 0 0 -56.1 -39.7 178.9 53.0 105.9 28.2 14 -1.3 22 -2.3 15 -1.3 0 0.0 12 39
19 E 20 THR T H H X TS+ 0 0 -64.0 -37.3 -179.8 51.5 107.5 28.4 15 -1.1 23 -2.1 0 0.0 0 0.0 8 36
20 E 21 VAL V H H X TS+ 0 0 -67.5 -40.4 179.3 48.5 110.2 26.1 16 -1.2 24 -2.3 0 0.0 0 0.0 8 31
21 E 22 VAL V H H X TS+ 0 0 -62.8 -55.1 179.4 46.6 112.6 14.4 17 -2.2 25 -2.6 0 0.0 0 0.0 9 42
22 E 23 VAL V H H X TS+ 0 0 -51.9 -49.1 -178.0 48.9 113.9 24.0 18 -2.3 26 -2.8 0 0.0 0 0.0 12 46
23 E 24 ALA A H H X TS+ 0 0 -62.1 -44.5 179.8 45.7 113.3 22.9 19 -2.1 27 -1.8 0 0.0 0 0.0 10 31
24 E 25 LYS K H H X TS+ 0 0 -69.1 -29.7 178.5 51.3 113.0 33.4 20 -2.3 28 -1.7 0 0.0 0 0.0 8 41
25 E 26 ARG R H H X TS+ 0 0 -71.6 -38.1 178.5 50.0 108.9 28.1 21 -2.6 29 -1.4 0 0.0 0 0.0 10 42
26 E 27 ALA A H H X TS+ 0 0 -65.8 -32.9 179.2 60.3 106.1 33.0 22 -2.8 30 -0.7 0 0.0 0 0.0 12 38
27 E 28 GLN Q H H X > TS+ 0 0 -56.9 -59.7 -178.5 34.8 111.7 14.8 23 -1.8 31 -2.2 0 0.0 30 -1.1 9 35
28 E 29 GLN Q H H X 3 TS+ 0 0 -73.5 -17.7 178.7 72.8 104.5 48.6 24 -1.7 32 -0.9 0 0.0 0 0.0 11 44
29 E 30 LEU L H H < 3 TS+ 0 0 -67.9 -20.9 179.4 26.4 114.1 39.9 25 -1.4 0 0.0 0 0.0 0 0.0 15 44
30 E 31 LEU L H H < X TS+ 0 0 -100.1 -57.9 -176.6 52.2 120.1 31.0 27 -1.1 33 -0.9 26 -0.7 0 0.0 11 34
31 E 32 ARG R H H < 3 TS+ 0 0 -50.2 -58.0 -177.0 40.5 111.8 29.9 27 -2.2 0 0.0 0 0.0 0 0.0 8 32
32 E 33 HIS H T h < 3 TS- 0 0 -74.1 -7.2 -178.3 -66.1 138.7 52.3 28 -0.9 0 0.0 0 0.0 0 0.0 13 30
33 E 34 GLY G t X T - 0 0 128.5 136.4 -175.5 -103.1 46.0 98.3 30 -0.9 36 -0.8 0 0.0 0 0.0 12 34
34 E 35 PHE F T T 3 TS+ 0 0 -66.5 -11.7 -179.9 73.6 111.1 47.2 0 0.0 0 0.0 0 0.0 0 0.0 12 38
35 E 36 LYS K T T 3 T + 0 0 -93.1 38.5 173.6 112.6 59.4 93.4 0 0.0 37 -0.9 0 0.0 0 0.0 10 37
36 E 37 ASN N t < T + 0 0 -98.4 67.4 -178.5 132.4 50.9 128.2 33 -0.8 0 0.0 0 0.0 0 0.0 10 46
37 E 38 THR T - 0 0 -126.9 150.4 -179.2 -156.8 52.9 158.4 35 -0.9 0 0.0 0 0.0 0 0.0 8 49
38 E 39 VAL V S S S+ 0 0 -89.4 -32.2 -179.0 47.7 86.7 38.6 0 0.0 40 -0.5 0 0.0 0 0.0 7 38
39 E 40 LEU L + 0 0 -114.1 121.2 179.2 110.7 69.2 161.1 0 0.0 0 0.0 0 0.0 0 0.0 6 32
40 E 41 GLU E t > T + 0 0 -148.7 -65.3 -178.9 81.6 42.5 65.1 38 -0.5 44 -0.5 0 0.0 0 0.0 8 31
41 E 42 PRO P T T 4 TS+ 0 0 -20.3 -81.2 -173.8 5.4 105.4 44.4 0 0.0 0 0.0 0 0.0 0 0.0 5 19
42 E 43 GLU E T T 4 TS+ 0 0 -87.3 -73.5 -177.8 7.0 131.5 10.6 0 0.0 44 -0.6 0 0.0 0 0.0 4 14
43 E 44 GLU E T T 4 TS+ 0 0 -123.0 86.2 176.7 117.4 83.1 132.4 0 0.0 0 0.0 0 0.0 0 0.0 5 21
44 E 45 ARG R S t < TS- 0 0 -120.8 -171.2 -178.6 -18.9 70.7 120.1 42 -0.6 0 0.0 40 -0.5 0 0.0 8 35
45 E 46 PRO P + 0 0 -33.4 152.1 180.0 174.1 61.7 75.3 0 0.0 0 0.0 0 0.0 0 0.0 10 39
46 E 47 LYS K - 0 0 -172.1 127.4 178.2 -172.9 18.3 143.5 0 0.0 0 0.0 0 0.0 0 0.0 8 28
47 E 48 MET M t > T - 0 0 -123.4 138.0 -166.7 -129.1 27.1 166.9 0 0.0 53 -0.7 0 0.0 50 -0.5 10 19
48 E 49 GLN Q T T 3 TS+ 0 0 -84.1 6.1 179.6 91.5 79.9 79.1 0 0.0 0 0.0 0 0.0 0 0.0 7 14
49 E 50 THR T T T 3 TS- 0 0 -69.4 -10.1 176.5 -23.4 132.0 42.3 0 0.0 0 0.0 0 0.0 0 0.0 5 12
50 E 51 LEU L S t < TS- 0 0 -167.0 -169.1 177.1 -84.6 96.1 131.7 47 -0.5 0 0.0 0 0.0 0 0.0 5 12
51 E 52 GLU E S g > TS+ 0 0 -96.2 17.1 -177.3 138.7 85.7 66.2 0 0.0 53 -1.5 0 0.0 54 -1.0 8 18
52 E 53 GLY G G G > T + 0 0 -36.6 -0.6 178.5 94.2 32.2 79.2 0 0.0 55 -1.3 0 0.0 0 0.0 9 20
53 E 54 LEU L G G 3 T + 0 0 -72.9 -10.0 -179.7 90.1 64.3 45.1 51 -1.5 0 0.0 47 -0.7 0 0.0 11 30
54 E 55 PHE F G G < TS+ 0 0 -51.5 -26.1 -177.6 37.0 93.5 41.1 51 -1.0 0 0.0 0 0.0 0 0.0 9 34
55 E 56 ASP D S g < TS- 0 0 -101.1 -60.2 -177.0 -23.9 129.3 21.0 52 -1.3 0 0.0 0 0.0 0 0.0 7 36
56 E 57 ASP D S S S+ 0 0 -147.8 33.4 179.9 113.7 79.6 75.9 0 0.0 0 0.0 0 0.0 0 0.0 7 34
57 E 58 PRO P S S S+ 0 0 -68.2 -90.9 -178.6 4.2 85.7 24.2 0 0.0 59 -0.5 0 0.0 0 0.0 7 29
58 E 59 ASN N - 0 0 -100.8 127.5 -178.6 -161.8 58.4 146.4 0 0.0 0 0.0 0 0.0 0 0.0 7 36
59 E 60 ALA A S h > > TS+ 0 0 -68.2 -60.8 -177.0 40.0 88.3 10.5 57 -0.5 62 -1.5 0 0.0 63 -1.4 11 41
60 E 61 GLU E H H > 3 TS+ 0 0 -68.4 -21.2 176.8 72.7 98.7 44.2 0 0.0 64 -3.2 0 0.0 0 0.0 11 45
61 E 62 THR T H H > 3 TS+ 0 0 -60.8 -19.7 177.0 43.0 107.6 36.8 0 0.0 65 -1.3 0 0.0 0 0.0 8 46
62 E 63 TRP W H H > < TS+ 0 0 -82.8 -52.7 179.2 55.8 108.0 24.5 59 -1.5 66 -1.8 0 0.0 0 0.0 10 51
63 E 64 ALA A H H X > TS+ 0 0 -45.3 -52.3 178.7 41.1 114.5 23.8 59 -1.4 67 -3.0 0 0.0 66 -0.5 13 54
64 E 65 MET M H H X 3 TS+ 0 0 -62.9 -50.9 179.9 55.2 111.0 17.5 60 -3.2 68 -2.4 0 0.0 0 0.0 10 51
65 E 66 LYS K H H < 3 TS+ 0 0 -55.7 -18.6 179.7 41.7 116.4 45.3 61 -1.3 0 0.0 0 0.0 0 0.0 11 48
66 E 67 GLU E H H < X TS+ 0 0 -91.5 -55.4 -179.2 50.8 110.3 26.0 62 -1.8 69 -2.5 63 -0.5 0 0.0 13 49
67 E 68 LEU L H H < 3 TS+ 0 0 -55.2 -30.2 178.0 65.8 101.1 39.4 63 -3.0 0 0.0 0 0.0 0 0.0 11 47
68 E 69 LEU L T h < 3 TS+ 0 0 -64.7 -22.5 176.7 64.1 99.7 42.5 64 -2.4 0 0.0 0 0.0 0 0.0 9 39
69 E 70 THR T S t < TS- 0 0 -92.0 173.6 -175.0 -110.2 99.8 115.6 66 -2.5 0 0.0 0 0.0 0 0.0 7 35
70 E 71 GLY G S S S+ 0 0 -97.3 19.6 -177.0 86.2 90.7 75.1 0 0.0 0 0.0 0 0.0 0 0.0 6 24
71 E 72 ARG R + 0 0 -88.3 -35.1 -178.0 79.9 68.3 30.7 0 0.0 0 0.0 0 0.0 0 0.0 7 24
72 E 73 LEU L - 0 0 -68.2 172.5 178.6 -147.9 62.1 95.3 0 0.0 0 0.0 0 0.0 0 0.0 8 35
73 E 74 VAL V - 0 0 -144.0 108.6 178.8 -176.3 12.2 152.4 0 0.0 75 -0.7 0 0.0 0 0.0 4 32
74 E 75 PHE F + 0 0 -110.9 110.2 -179.8 161.5 18.7 153.4 0 0.0 0 0.0 0 0.0 0 0.0 6 38
75 E 76 GLY G - 0 0 -118.6 177.2 179.2 -118.0 50.2 131.0 73 -0.7 0 0.0 0 0.0 0 0.0 5 26
76 E 77 GLU E S S S+ 0 0 -80.0 -37.1 177.8 3.1 113.6 31.5 0 0.0 0 0.0 0 0.0 0 0.0 4 18
77 E 78 ASN N S S S+ 0 0 -150.2 80.8 -174.9 141.3 86.4 130.2 0 0.0 0 0.0 0 0.0 0 0.0 5 14
78 E 79 LEU L + 0 0 -92.7 -60.3 178.4 17.1 68.5 22.8 0 0.0 0 0.0 0 0.0 0 0.0 6 15
79 E 80 VAL V S S S- 0 0 -124.1 120.8 -179.9 -93.1 97.1 168.2 0 0.0 0 0.0 0 0.0 0 0.0 6 17
80 E 81 PRO P t > > T - 0 0 -36.9 119.1 -178.1 -114.6 42.1 89.6 0 0.0 84 -1.2 0 0.0 83 -0.6 7 15
81 E 82 GLU E T T 4 3 TS+ 0 0 -24.2 -53.9 -175.1 30.2 102.6 54.4 0 0.0 0 0.0 0 0.0 0 0.0 6 16
82 E 83 ASP D T h > 3 TS+ 0 0 -92.7 -31.5 -177.7 57.8 112.4 34.5 0 0.0 86 -0.8 0 0.0 0 0.0 6 13
83 E 84 ARG R H H > < TS+ 0 0 -73.2 -18.0 179.8 68.7 94.9 46.1 80 -0.6 87 -2.1 0 0.0 0 0.0 8 15
84 E 85 LEU L H H X TS+ 0 0 -64.9 -47.8 -179.2 48.1 98.5 19.4 80 -1.2 88 -2.2 0 0.0 0 0.0 9 25
85 E 86 GLN Q H H > TS+ 0 0 -61.8 -32.7 179.8 52.8 111.4 35.8 0 0.0 89 -1.8 0 0.0 0 0.0 8 26
86 E 87 LYS K H H X TS+ 0 0 -67.7 -53.4 -179.8 44.0 110.7 17.8 82 -0.8 90 -2.1 0 0.0 0 0.0 8 19
87 E 88 GLU E H H X TS+ 0 0 -60.8 -39.8 -179.6 55.2 111.6 30.0 83 -2.1 91 -1.6 0 0.0 0 0.0 8 19
88 E 89 MET M H H X TS+ 0 0 -61.3 -48.6 179.3 46.0 108.7 20.7 84 -2.2 92 -2.4 0 0.0 0 0.0 9 30
89 E 90 GLU E H H < TS+ 0 0 -59.6 -43.6 178.8 56.0 109.6 24.9 85 -1.8 0 0.0 0 0.0 0 0.0 9 24
90 E 91 ARG R H H < TS+ 0 0 -54.8 -37.6 -174.9 32.9 118.8 33.5 86 -2.1 0 0.0 0 0.0 0 0.0 6 19
91 E 92 ILE I H H < TS+ 0 0 -101.4 -18.5 -178.4 70.6 106.1 49.3 87 -1.6 0 0.0 0 0.0 0 0.0 6 22
92 E 93 TYR Y h < T - 0 0 -118.8 114.0 -179.0 -171.3 59.5 151.0 88 -2.4 0 0.0 0 0.0 0 0.0 10 23
93 E 94 PRO P + 0 0 -95.6 146.2 -179.9 79.7 51.5 129.3 0 0.0 0 0.0 0 0.0 0 0.0 8 21
94 E 95 GLY G 0 0 143.9 -20.0 -179.1 999.9 999.9 89.2 0 0.0 0 0.0 0 0.0 0 0.0 7 19
95 E 96 GLU E 0 0 40.4 999.9 999.9 999.9 999.9 46.8 0 0.0 0 0.0 0 0.0 0 0.0 5 21
1iw7E.pdb
1IW7 TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand TTHHHHHHHSSSHHHHHHHHHHHHHHHHHT TT S TTTS TTSSGGGSSS SHHHHHHHHTSS SS S TTHHHHHHHHH Kabs/Sand
chirality --++++++++-+-+++++++++++++++++--+++-++++++-+--+--++++-++-++++++++++-++--+-+++--+++++++++++-+ chirality
bends SSSSSSSSSSSSSSSSSSSSSSSSSSSSSS S S SSSS SSSS SSSS SSSSSSSSSSSS SS S SSSSSSSSSSS bends
turns TTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTT TTTTT TTTTTTTTT TTTTTTTTTTT TTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >>3<< >>3<< >33X33X33< >33<>>3<< >33<>33X33< >33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >>>>X<<<< >>>>XXXXXXXXXXX<<<< >444< >>>>XX<<<< >4>>X>XXX<<<< 4-turns
summary tThHHHHHHHhShHHHHHHHHHHHHHHHHHhtTTt S tTTTt tTTtgGGGgSS hHHHHHHHHhtS SS StThHHHHHHHHHh summary
sequence AEPGIDKLFGMVDSKYRLTVVVAKRAQQLLRHGFKNTVLEPEERPKMQTLEGLFDDPNAETWAMKELLTGRLVFGENLVPEDRLQKEMERIYPGE sequence
10 20 30 40 50 60 70 80 90