Secondary structure calculation program - copyright by David Keith Smith, 1989
1jflA.pdb
1JFL ISOMERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 228
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 0 999.9 136.1 -179.2 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 27
2 A 2 LYS K - 0 0 -103.2 150.3 -179.7 -119.0 999.9 137.3 225 -3.0 4 -0.6 0 0.0 0 0.0 10 36
3 A 3 THR T e - 0 0 -89.6 120.2 -180.0 -138.2 25.6 139.5 0 0.0 76 -2.7 0 0.0 77 -0.9 13 43
4 A 4 ILE I E E Aab - 77 37 -79.4 125.4 178.3 -157.8 15.6 130.1 36 -2.5 38 -3.0 2 -0.6 0 0.0 15 57
5 A 5 GLY G E E Aab - 78 38 -105.8 134.0 179.2 -161.7 2.8 152.2 77 -2.0 79 -2.0 0 0.0 7 -0.5 16 62
6 A 6 ILE I E E Aab - 79 39 -119.0 115.3 178.4 -157.0 8.0 162.5 38 -2.6 40 -2.4 0 0.0 8 -1.2 15 70
7 A 7 LEU L E E A b + 0 40 -87.7 97.3 -176.8 158.4 41.7 140.3 79 -2.3 0 0.0 5 -0.5 0 0.0 15 70
8 A 8 GLY G E E A b + 0 41 -114.2 -164.5 -179.2 98.6 31.7 108.0 40 -1.9 42 -1.8 6 -1.2 0 0.0 15 60
9 A 9 GLY G + 0 0 101.4 5.2 -177.7 126.4 55.0 65.5 0 0.0 0 0.0 0 0.0 0 0.0 14 43
10 A 10 MET M S S S- 0 0 -125.2 68.2 -0.8 -19.4 106.2 124.5 0 0.0 0 0.0 0 0.0 0 0.0 11 51
11 A 11 GLY G S h > TS- 0 0 -104.6 -177.6 -179.8 -133.5 78.3 46.1 0 0.0 15 -1.8 0 0.0 0 0.0 10 47
12 A 12 PRO P H H > TS+ 0 0 -51.1 -45.6 -178.9 50.7 105.5 29.8 0 0.0 16 -2.2 0 0.0 0 0.0 10 32
13 A 13 LEU L H H > TS+ 0 0 -63.7 -40.8 179.8 50.4 109.1 25.8 0 0.0 17 -2.1 0 0.0 0 0.0 7 38
14 A 14 ALA A H H > TS+ 0 0 -64.8 -35.2 179.3 53.0 109.4 29.9 0 0.0 18 -2.1 0 0.0 0 0.0 12 49
15 A 15 THR T H H X TS+ 0 0 -65.4 -45.1 179.6 47.8 109.2 22.3 11 -1.8 19 -1.9 0 0.0 0 0.0 15 47
16 A 16 ALA A H H X TS+ 0 0 -63.8 -36.4 -179.7 51.6 111.6 28.9 12 -2.2 20 -2.2 0 0.0 0 0.0 8 38
17 A 17 GLU E H H X TS+ 0 0 -69.3 -39.0 178.5 52.7 106.1 29.0 13 -2.1 21 -2.2 0 0.0 0 0.0 9 44
18 A 18 LEU L H H X TS+ 0 0 -61.9 -43.0 179.7 49.7 110.4 22.0 14 -2.1 22 -1.8 0 0.0 0 0.0 12 54
19 A 19 PHE F H H X TS+ 0 0 -60.7 -48.5 -179.5 50.9 109.0 19.9 15 -1.9 23 -2.0 0 0.0 0 0.0 9 49
20 A 20 ARG R H H X TS+ 0 0 -57.8 -40.8 -179.6 51.2 109.6 26.7 16 -2.2 24 -2.7 0 0.0 0 0.0 8 39
21 A 21 ARG R H H X TS+ 0 0 -67.3 -34.2 177.9 54.8 105.4 32.1 17 -2.2 25 -2.4 0 0.0 0 0.0 11 42
22 A 22 ILE I H H < TS+ 0 0 -63.2 -43.7 179.5 44.9 112.0 20.6 18 -1.8 0 0.0 0 0.0 0 0.0 13 48
23 A 23 VAL V H H < > TS+ 0 0 -64.0 -45.8 -179.8 50.4 113.2 21.3 19 -2.0 26 -1.5 0 0.0 0 0.0 8 40
24 A 24 ILE I H H < 3 TS+ 0 0 -60.3 -37.4 -178.5 47.1 112.7 31.1 20 -2.7 0 0.0 0 0.0 0 0.0 6 29
25 A 25 LYS K T h < 3 TS+ 0 0 -91.9 13.8 179.5 105.2 88.5 76.6 21 -2.4 0 0.0 0 0.0 0 0.0 9 35
26 A 26 THR T t < T - 0 0 -99.9 120.1 179.5 -140.8 65.2 147.8 23 -1.5 28 -0.6 0 0.0 0 0.0 9 36
27 A 27 PRO P + 0 0 -79.3 120.6 -179.5 144.7 42.5 132.9 0 0.0 0 0.0 0 0.0 0 0.0 5 27
28 A 28 ALA A - 0 0 -159.3 145.8 179.5 -156.0 49.5 168.9 26 -0.6 0 0.0 0 0.0 0 0.0 7 22
29 A 29 LYS K S S S+ 0 0 -94.2 -13.9 -179.6 12.1 90.3 55.8 0 0.0 0 0.0 0 0.0 0 0.0 5 12
30 A 30 ARG R S g > TS- 0 0 -158.7 160.0 179.9 -100.1 82.8 170.0 0 0.0 33 -2.0 0 0.0 0 0.0 6 13
31 A 31 ASP D G G > TS+ 0 0 -48.5 -49.4 -177.9 65.1 114.2 26.5 0 0.0 34 -2.6 0 0.0 0 0.0 6 16
32 A 32 GLN Q G G 3 TS+ 0 0 -56.2 -9.3 179.6 61.3 94.0 56.3 0 0.0 0 0.0 0 0.0 0 0.0 4 17
33 A 33 GLU E G G < TS+ 0 0 -95.2 -8.5 179.0 99.2 82.5 56.7 30 -2.0 0 0.0 0 0.0 0 0.0 7 24
34 A 34 HIS H S g < TS- 0 0 -76.6 146.7 180.0 -107.6 80.8 119.8 31 -2.6 0 0.0 0 0.0 0 0.0 10 32
35 A 35 PRO P - 0 0 -74.7 154.6 178.4 -101.9 33.1 111.1 0 0.0 0 0.0 0 0.0 0 0.0 11 42
36 A 36 LYS K e - 0 0 -73.0 143.5 178.7 -165.5 38.8 120.3 0 0.0 4 -2.5 0 0.0 0 0.0 7 41
37 A 37 VAL V E E Ab - 4 0 -135.8 129.0 177.8 -166.5 11.2 175.0 0 0.0 39 -0.5 0 0.0 0 0.0 9 51
38 A 38 ILE I E E Ab - 5 0 -114.8 122.2 -179.7 -168.6 10.7 166.7 4 -3.0 6 -2.6 0 0.0 40 -0.5 12 45
39 A 39 ILE I E E Ab - 6 0 -116.3 120.5 177.2 -169.0 11.7 162.2 37 -0.5 41 -0.8 0 0.0 0 0.0 9 49
40 A 40 PHE F E E Ab - 7 0 -108.1 97.4 -179.7 -168.0 11.7 151.3 6 -2.4 8 -1.9 38 -0.5 42 -0.9 12 47
41 A 41 ASN N E E Ab + 8 0 -88.4 103.7 -179.6 170.3 13.1 142.2 39 -0.8 0 0.0 0 0.0 0 0.0 10 43
42 A 42 ASN N e > T + 0 0 -120.7 87.6 -179.6 175.6 11.1 142.2 8 -1.8 45 -1.4 40 -0.9 0 0.0 10 39
43 A 43 PRO P T T 3 TS+ 0 0 -64.1 -15.9 -178.7 77.8 70.5 51.0 0 0.0 0 0.0 0 0.0 0 0.0 9 32
44 A 44 GLN Q T T 3 T + 0 0 -75.7 -5.4 178.4 118.6 60.7 58.3 0 0.0 0 0.0 0 0.0 0 0.0 5 30
45 A 45 ILE I S t < TS- 0 0 -61.7 131.8 -179.9 -95.9 81.0 115.6 42 -1.4 0 0.0 0 0.0 0 0.0 10 41
46 A 46 PRO P - 0 0 -51.7 138.5 179.9 -85.3 50.5 100.1 0 0.0 0 0.0 0 0.0 0 0.0 9 38
47 A 47 ASP D h > T - 0 0 -48.1 127.8 -179.5 -155.0 36.0 99.9 0 0.0 51 -1.1 0 0.0 0 0.0 9 39
48 A 48 ARG R H H > TS+ 0 0 -72.6 -53.4 -179.8 50.2 90.0 17.9 0 0.0 52 -2.5 0 0.0 0 0.0 10 48
49 A 49 THR T H H > TS+ 0 0 -51.7 -49.4 180.0 56.8 106.7 22.7 0 0.0 53 -3.3 0 0.0 0 0.0 10 36
50 A 50 ALA A H H 4 >TS+ 0 0 -50.0 -46.6 179.7 43.7 110.4 26.8 0 0.0 55 -2.6 0 0.0 0 0.0 10 31
51 A 51 TYR Y H H < >5TS+ 0 0 -67.6 -39.8 179.7 53.0 113.0 27.2 47 -1.1 54 -1.0 0 0.0 0 0.0 12 32
52 A 52 ILE I H H < 35TS+ 0 0 -58.8 -56.6 -179.9 45.6 110.2 11.9 48 -2.5 0 0.0 0 0.0 0 0.0 11 32
53 A 53 LEU L T h < 35TS- 0 0 -67.5 1.2 178.4 -114.6 120.1 63.0 49 -3.3 0 0.0 0 0.0 0 0.0 9 25
54 A 54 GLY G T T <5TS+ 0 0 77.7 12.1 179.5 104.3 90.6 53.2 51 -1.0 0 0.0 0 0.0 0 0.0 6 20
55 A 55 LYS K S t T + 0 0 -90.3 -6.0 -177.8 90.4 67.6 55.9 0 0.0 63 -1.8 0 0.0 0 0.0 11 44
60 A 60 ARG R H H > TS+ 0 0 -58.2 -46.9 180.0 56.6 78.2 26.4 0 0.0 64 -2.9 0 0.0 0 0.0 9 41
61 A 61 PRO P H H > TS+ 0 0 -52.9 -47.3 -179.2 37.3 115.8 22.0 0 0.0 65 -2.0 0 0.0 0 0.0 7 32
62 A 62 GLN Q H H > TS+ 0 0 -78.8 -23.4 176.8 57.3 112.3 41.2 0 0.0 66 -2.1 0 0.0 0 0.0 9 38
63 A 63 LEU L H H X TS+ 0 0 -68.0 -43.1 -179.8 44.4 111.9 21.0 59 -1.8 67 -2.1 0 0.0 0 0.0 10 53
64 A 64 ILE I H H X TS+ 0 0 -66.4 -42.0 179.4 53.3 110.8 26.1 60 -2.9 68 -2.4 0 0.0 0 0.0 11 48
65 A 65 TRP W H H X TS+ 0 0 -59.8 -44.1 -179.5 47.5 110.6 22.4 61 -2.0 69 -2.1 0 0.0 0 0.0 8 40
66 A 66 THR T H H X TS+ 0 0 -64.7 -40.9 179.7 51.6 110.7 25.1 62 -2.1 70 -2.1 0 0.0 0 0.0 11 50
67 A 67 ALA A H H X TS+ 0 0 -63.1 -40.4 179.8 50.1 109.6 26.8 63 -2.1 71 -2.3 0 0.0 0 0.0 12 55
68 A 68 LYS K H H X TS+ 0 0 -65.6 -41.5 179.1 48.7 110.6 25.5 64 -2.4 72 -2.8 0 0.0 0 0.0 9 41
69 A 69 ARG R H H X TS+ 0 0 -65.5 -35.7 179.7 51.3 111.1 30.0 65 -2.1 73 -2.3 0 0.0 0 0.0 9 37
70 A 70 LEU L H H X >TS+ 0 0 -67.4 -40.9 178.9 47.5 111.2 25.5 66 -2.1 75 -2.0 0 0.0 74 -1.0 15 41
71 A 71 GLU E H H < >5TS+ 0 0 -64.9 -45.7 179.5 49.5 112.4 21.8 67 -2.3 74 -0.7 0 0.0 0 0.0 13 40
72 A 72 GLU E H H < 35TS+ 0 0 -61.6 -38.1 -179.9 57.8 105.2 28.6 68 -2.8 0 0.0 0 0.0 0 0.0 7 28
73 A 73 CYS C H H < 35TS- 0 0 -66.1 -24.2 178.0 -87.2 131.0 40.3 69 -2.3 0 0.0 0 0.0 0 0.0 7 28
74 A 74 GLY G T h < <5T + 0 0 134.4 3.2 -179.9 151.9 69.7 58.9 70 -1.0 0 0.0 71 -0.7 0 0.0 9 32
75 A 75 ALA A t T - 0 0 -154.6 124.0 -179.6 -155.9 59.6 157.0 80 -1.3 86 -0.6 0 0.0 0 0.0 10 74
83 A 83 ASN N T g 4 > TS+ 0 0 -64.4 -56.9 -177.7 46.4 94.9 14.9 0 0.0 86 -1.5 0 0.0 0 0.0 11 69
84 A 84 THR T G G 4 > TS+ 0 0 -59.5 -29.7 179.7 66.7 101.2 38.5 0 0.0 87 -1.8 0 0.0 0 0.0 11 58
85 A 85 ALA A G G 4 > TS+ 0 0 -62.8 -26.7 -179.8 67.9 89.1 36.9 0 0.0 88 -1.8 0 0.0 0 0.0 9 72
86 A 86 HIS H G G < X TS+ 0 0 -69.5 -11.3 178.1 79.3 78.1 50.8 83 -1.5 89 -1.6 82 -0.6 0 0.0 11 62
87 A 87 ALA A G G < TS+ 0 0 -65.2 -21.6 -179.3 39.8 102.0 39.8 84 -1.8 0 0.0 0 0.0 0 0.0 10 50
88 A 88 PHE F G h > < TS+ 0 0 -113.1 21.3 -178.6 117.4 79.3 83.6 85 -1.8 92 -2.0 0 0.0 0 0.0 8 54
89 A 89 VAL V H H > < TS+ 0 0 -59.5 -34.4 179.7 51.2 76.3 32.9 86 -1.6 93 -2.4 0 0.0 0 0.0 10 51
90 A 90 GLU E H H > TS+ 0 0 -71.6 -35.3 178.9 52.3 107.9 28.2 0 0.0 94 -2.1 0 0.0 0 0.0 7 34
91 A 91 ASP D H H > TS+ 0 0 -64.3 -42.0 -179.9 45.0 113.0 25.8 0 0.0 95 -1.0 0 0.0 0 0.0 8 32
92 A 92 ILE I H H X > TS+ 0 0 -67.7 -46.9 179.6 52.4 111.2 21.6 88 -2.0 96 -1.1 0 0.0 95 -0.6 12 43
93 A 93 ARG R H H < > TS+ 0 0 -56.4 -42.9 -179.7 51.9 107.9 27.5 89 -2.4 96 -0.5 0 0.0 0 0.0 11 38
94 A 94 LYS K H H < 3 TS+ 0 0 -66.0 -27.2 -178.6 51.6 109.4 38.4 90 -2.1 0 0.0 0 0.0 0 0.0 7 26
95 A 95 ALA A H H < < TS+ 0 0 -85.8 -18.8 -179.4 48.4 109.8 48.6 91 -1.0 0 0.0 92 -0.6 0 0.0 7 28
96 A 96 ILE I h < < T - 0 0 -120.4 171.9 -178.7 -136.5 67.6 136.8 92 -1.1 0 0.0 93 -0.5 0 0.0 11 35
97 A 97 LYS K S S S+ 0 0 -96.8 -33.4 179.8 74.9 79.2 37.7 0 0.0 0 0.0 0 0.0 0 0.0 6 29
98 A 98 ILE I S S S- 0 0 -81.4 155.3 -179.6 -96.1 89.7 117.9 0 0.0 0 0.0 0 0.0 0 0.0 10 40
99 A 99 PRO P - 0 0 -68.5 155.1 176.6 -147.7 24.6 104.3 0 0.0 78 -2.4 0 0.0 0 0.0 9 41
100 A 100 ILE I B B a - 78 0 -122.8 122.9 179.0 -150.0 10.0 175.9 0 0.0 102 -0.6 0 0.0 0 0.0 9 52
101 A 101 ILE I - 0 0 -97.9 121.3 -178.1 -133.7 18.5 151.5 78 -2.6 0 0.0 0 0.0 0 0.0 10 57
102 A 102 SER S h > T - 0 0 -80.8 122.1 178.3 -158.7 12.0 129.2 100 -0.6 106 -2.4 0 0.0 0 0.0 11 55
103 A 103 MET M H H > TS+ 0 0 -63.7 -33.6 -179.3 52.8 97.0 30.4 0 0.0 107 -1.4 0 0.0 0 0.0 14 66
104 A 104 ILE I H H > TS+ 0 0 -68.8 -47.3 -179.5 42.5 111.4 20.4 0 0.0 108 -2.2 0 0.0 0 0.0 12 59
105 A 105 GLU E H H > TS+ 0 0 -68.3 -40.3 179.9 51.9 113.0 24.9 0 0.0 109 -2.5 0 0.0 0 0.0 9 53
106 A 106 GLU E H H X TS+ 0 0 -64.9 -31.7 178.9 49.9 110.6 32.8 102 -2.4 110 -2.1 0 0.0 0 0.0 12 50
107 A 107 THR T H H X TS+ 0 0 -71.0 -43.2 178.7 50.6 109.5 22.6 103 -1.4 111 -2.8 0 0.0 0 0.0 11 59
108 A 108 ALA A H H X TS+ 0 0 -59.7 -40.6 179.3 50.0 110.8 25.9 104 -2.2 112 -1.9 0 0.0 0 0.0 13 52
109 A 109 LYS K H H X TS+ 0 0 -63.4 -44.3 -179.4 48.7 111.2 23.5 105 -2.5 113 -2.4 0 0.0 0 0.0 9 42
110 A 110 LYS K H H X TS+ 0 0 -62.5 -45.3 -179.9 52.7 108.6 23.5 106 -2.1 114 -2.0 0 0.0 0 0.0 9 45
111 A 111 VAL V H H < >TS+ 0 0 -59.9 -40.5 179.0 45.3 112.3 26.4 107 -2.8 116 -1.9 0 0.0 0 0.0 10 49
112 A 112 LYS K H H < >5TS+ 0 0 -69.5 -41.7 179.6 55.4 109.1 24.4 108 -1.9 115 -2.1 0 0.0 0 0.0 12 37
113 A 113 GLU E H H < 35TS+ 0 0 -58.3 -33.9 -179.6 52.9 106.2 31.7 109 -2.4 0 0.0 0 0.0 0 0.0 7 26
114 A 114 LEU L T h < 35TS- 0 0 -85.2 7.6 177.9 -114.5 118.1 71.0 110 -2.0 0 0.0 0 0.0 0 0.0 6 30
115 A 115 GLY G T T <5T + 0 0 73.9 13.4 -179.9 152.8 60.0 54.8 112 -2.1 0 0.0 0 0.0 0 0.0 6 27
116 A 116 PHE F t T - 0 0 -71.3 158.3 179.6 -117.4 44.1 108.0 0 0.0 128 -2.1 0 0.0 0 0.0 10 61
125 A 125 THR T H H > TS+ 0 0 -63.1 -36.3 179.3 56.7 117.0 28.4 0 0.0 129 -2.9 0 0.0 0 0.0 8 46
126 A 126 GLY G H H > TS+ 0 0 -60.8 -43.9 179.4 50.5 105.2 23.2 0 0.0 130 -2.4 0 0.0 0 0.0 10 45
127 A 127 THR T H H > >TS+ 0 0 -59.6 -46.6 179.9 47.1 112.1 21.2 0 0.0 131 -1.0 0 0.0 132 -0.6 13 53
128 A 128 ILE I H H < >5TS+ 0 0 -61.9 -46.6 179.8 50.2 111.8 20.3 124 -2.1 131 -0.9 0 0.0 0 0.0 11 48
129 A 129 VAL V H H < 35TS+ 0 0 -60.1 -38.2 -179.9 58.8 103.8 29.0 125 -2.9 0 0.0 0 0.0 0 0.0 8 39
130 A 130 SER S H H < 35TS- 0 0 -62.3 -26.2 179.2 -147.4 96.6 38.7 126 -2.4 0 0.0 0 0.0 0 0.0 10 40
131 A 131 GLY G T h X <5T + 0 0 70.6 11.2 -179.2 136.9 51.6 55.1 127 -1.0 135 -3.0 128 -0.9 0 0.0 9 42
132 A 132 VAL V H H > TS+ 0 0 -67.9 -42.1 179.4 49.8 115.3 22.9 0 0.0 137 -2.8 0 0.0 0 0.0 11 59
134 A 134 GLU E H H > TS+ 0 0 -60.7 -44.6 -179.5 48.9 111.7 23.5 0 0.0 138 -2.0 0 0.0 0 0.0 10 46
135 A 135 LYS K H H X TS+ 0 0 -61.2 -50.7 -179.1 37.7 118.3 20.0 131 -3.0 139 -1.2 0 0.0 0 0.0 8 40
136 A 136 GLU E H H X TS+ 0 0 -70.5 -45.5 180.0 51.2 115.4 23.8 132 -2.1 140 -1.3 0 0.0 0 0.0 11 47
137 A 137 PHE F H H < >TS+ 0 0 -59.9 -41.3 179.1 54.3 107.8 24.5 133 -2.8 142 -2.9 0 0.0 0 0.0 13 49
138 A 138 SER S H H < >5TS+ 0 0 -60.3 -37.5 179.0 59.3 101.2 29.6 134 -2.0 141 -1.8 0 0.0 0 0.0 10 32
139 A 139 LYS K H H < 35TS+ 0 0 -57.6 -39.3 -179.4 42.9 110.1 28.7 135 -1.2 0 0.0 0 0.0 0 0.0 7 28
140 A 140 TYR Y T h < 35TS- 0 0 -94.0 17.0 178.1 -105.8 123.1 80.6 136 -1.3 0 0.0 0 0.0 0 0.0 9 28
141 A 141 GLY G T T <5TS+ 0 0 69.2 24.9 179.4 136.6 74.1 43.9 138 -1.8 0 0.0 0 0.0 0 0.0 8 28
142 A 142 VAL V t T - 0 0 -70.8 171.6 179.7 -95.1 46.7 102.5 0 0.0 152 -2.7 0 0.0 0 0.0 6 32
149 A 149 GLU E H H > TS+ 0 0 -57.2 -43.7 -179.9 44.8 127.8 24.3 0 0.0 153 -1.2 0 0.0 0 0.0 6 24
150 A 150 ASP D H H > TS+ 0 0 -67.7 -42.3 179.4 47.5 114.3 25.5 0 0.0 154 -1.3 0 0.0 0 0.0 7 23
151 A 151 GLU E H H > TS+ 0 0 -67.4 -32.5 179.3 58.4 107.3 32.3 0 0.0 155 -2.0 0 0.0 0 0.0 9 35
152 A 152 GLN Q H H X TS+ 0 0 -65.4 -32.3 178.5 55.4 101.1 32.9 148 -2.7 156 -2.5 0 0.0 0 0.0 11 42
153 A 153 LYS K H H X TS+ 0 0 -66.9 -35.9 178.3 51.9 106.0 27.3 149 -1.2 157 -2.2 0 0.0 0 0.0 8 34
154 A 154 ASP D H H X TS+ 0 0 -64.5 -41.8 179.3 50.6 108.7 26.0 150 -1.3 158 -2.9 0 0.0 0 0.0 11 40
155 A 155 VAL V H H X TS+ 0 0 -61.1 -47.9 179.3 47.9 110.8 19.5 151 -2.0 159 -2.4 0 0.0 0 0.0 14 57
156 A 156 MET M H H X TS+ 0 0 -60.3 -39.0 178.9 49.1 113.3 27.9 152 -2.5 160 -2.7 0 0.0 0 0.0 12 48
157 A 157 ARG R H H X >TS+ 0 0 -66.3 -44.9 -179.9 50.3 110.5 21.8 153 -2.2 162 -1.5 0 0.0 161 -0.6 11 40
158 A 158 GLY G H H < >TS+ 0 0 -61.3 -38.9 179.9 42.3 115.8 28.2 154 -2.9 163 -2.5 0 0.0 0 0.0 15 44
159 A 159 ILE I H H < >TS+ 0 0 -73.0 -50.6 -177.6 21.1 130.3 18.9 155 -2.4 164 -2.5 0 0.0 0 0.0 14 48
160 A 160 TYR Y H H < 5TS+ 0 0 -87.0 -60.4 -179.8 33.6 131.8 16.2 156 -2.7 0 0.0 0 0.0 0 0.0 9 39
161 A 161 GLU E T h < 5TS+ 0 0 -71.5 -15.6 179.8 36.2 132.3 45.0 157 -0.6 0 0.0 0 0.0 0 0.0 12 28
162 A 162 GLY G T g >XTS+ 0 0 -97.7 -96.0 -178.7 14.7 126.6 40.7 157 -1.5 167 -2.5 0 0.0 165 -1.1 15 35
163 A 163 VAL V G G > TS+ 0 0 -72.1 -27.2 179.4 60.5 73.0 39.9 166 -1.0 172 -2.9 0 0.0 0 0.0 9 31
169 A 169 LYS K H H > TS+ 0 0 -66.7 -43.5 178.4 40.6 110.4 21.7 0 0.0 173 -2.2 0 0.0 0 0.0 7 29
170 A 170 LEU L H H > TS+ 0 0 -67.5 -47.0 179.7 51.4 116.4 19.8 0 0.0 174 -2.3 0 0.0 0 0.0 11 30
171 A 171 GLY G H H X TS+ 0 0 -55.4 -48.4 -179.3 42.4 114.0 22.6 167 -2.1 175 -2.3 0 0.0 0 0.0 15 41
172 A 172 ARG R H H X TS+ 0 0 -67.0 -42.5 -179.3 55.7 111.0 25.5 168 -2.9 176 -2.9 0 0.0 0 0.0 13 42
173 A 173 GLU E H H X TS+ 0 0 -56.5 -48.7 -179.3 37.0 115.4 21.6 169 -2.2 177 -1.3 0 0.0 0 0.0 9 38
174 A 174 LEU L H H X TS+ 0 0 -73.2 -42.3 -178.8 44.3 121.0 26.2 170 -2.3 178 -1.6 0 0.0 0 0.0 12 45
175 A 175 LEU L H H X TS+ 0 0 -73.1 -38.7 178.9 48.5 113.5 28.0 171 -2.3 179 -2.3 0 0.0 0 0.0 15 56
176 A 176 LEU L H H X TS+ 0 0 -66.6 -41.2 -179.9 52.2 110.9 23.8 172 -2.9 180 -2.4 0 0.0 0 0.0 11 54
177 A 177 LYS K H H X TS+ 0 0 -61.0 -41.8 -179.4 44.1 112.9 25.4 173 -1.3 181 -1.5 0 0.0 0 0.0 8 44
178 A 178 THR T H H X TS+ 0 0 -72.2 -38.0 179.2 54.8 110.5 28.1 174 -1.6 182 -2.3 0 0.0 0 0.0 12 53
179 A 179 ALA A H H X TS+ 0 0 -61.1 -42.6 -179.7 48.5 108.9 23.8 175 -2.3 183 -2.0 0 0.0 0 0.0 11 60
180 A 180 LYS K H H X TS+ 0 0 -67.2 -34.7 178.0 54.9 107.7 30.6 176 -2.4 184 -2.5 0 0.0 0 0.0 9 44
181 A 181 ILE I H H X TS+ 0 0 -62.9 -45.8 179.7 47.6 108.9 19.5 177 -1.5 185 -1.5 0 0.0 0 0.0 8 39
182 A 182 LEU L H H < >TS+ 0 0 -63.4 -36.7 178.4 52.7 110.3 27.4 178 -2.3 187 -2.4 0 0.0 0 0.0 14 46
183 A 183 GLU E H H < >5TS+ 0 0 -62.2 -44.1 180.0 52.1 107.5 20.5 179 -2.0 186 -1.8 0 0.0 0 0.0 14 41
184 A 184 GLU E H H < 35TS+ 0 0 -62.2 -27.9 -180.0 56.1 105.4 38.9 180 -2.5 0 0.0 0 0.0 0 0.0 7 28
185 A 185 ARG R T h < 35TS- 0 0 -87.9 5.9 177.9 -89.1 130.5 68.7 181 -1.5 0 0.0 0 0.0 0 0.0 6 29
186 A 186 GLY G T T <5T + 0 0 105.4 2.7 179.7 161.3 65.6 60.3 183 -1.8 0 0.0 0 0.0 0 0.0 7 29
187 A 187 ALA A t > TS- 0 0 -134.2 145.4 179.7 -125.6 80.8 169.9 0 0.0 197 -1.3 0 0.0 198 -0.9 10 67
195 A 195 THR T H H > 3 TS+ 0 0 -58.5 -29.8 179.5 67.8 109.8 34.1 0 0.0 199 -1.0 0 0.0 0 0.0 11 58
196 A 196 GLU E H H > 3 TS+ 0 0 -57.6 -35.8 -179.7 58.1 93.8 32.0 0 0.0 200 -1.1 0 0.0 0 0.0 9 58
197 A 197 VAL V H H > < TS+ 0 0 -61.1 -45.9 -179.7 51.4 102.9 21.9 194 -1.3 201 -2.3 0 0.0 0 0.0 12 61
198 A 198 SER S H H < TS+ 0 0 -64.8 -21.4 -179.8 65.2 101.2 44.4 194 -0.9 0 0.0 0 0.0 0 0.0 10 52
199 A 199 VAL V H H < TS+ 0 0 -68.5 -43.4 -178.5 18.1 119.2 23.4 195 -1.0 0 0.0 0 0.0 0 0.0 8 48
200 A 200 VAL V H H < TS+ 0 0 -105.7 -12.8 179.6 70.6 116.6 55.0 196 -1.1 202 -0.6 0 0.0 0 0.0 12 47
201 A 201 LEU L h < T - 0 0 -111.1 120.0 -179.4 -176.8 63.2 158.9 197 -2.3 0 0.0 0 0.0 0 0.0 10 49
202 A 202 LYS K g > T - 0 0 -115.0 157.2 179.8 -111.9 39.0 143.3 200 -0.6 205 -2.2 0 0.0 0 0.0 9 37
203 A 203 GLN Q G G > TS+ 0 0 -50.6 -44.8 -179.6 59.7 116.2 28.3 0 0.0 206 -2.1 0 0.0 0 0.0 8 27
204 A 204 ASP D G G 3 TS+ 0 0 -61.7 -14.5 179.7 63.4 96.6 49.0 0 0.0 0 0.0 0 0.0 0 0.0 5 21
205 A 205 ASP D G G < TS+ 0 0 -84.2 -12.8 -177.2 63.8 100.8 50.8 202 -2.2 0 0.0 0 0.0 0 0.0 7 31
206 A 206 LEU L g < T - 0 0 -117.5 159.8 178.7 -149.2 63.4 139.6 203 -2.1 0 0.0 0 0.0 0 0.0 9 38
207 A 207 LYS K S S S+ 0 0 -98.3 -2.3 179.1 53.5 90.7 66.9 0 0.0 0 0.0 0 0.0 0 0.0 6 29
208 A 208 VAL V S S S- 0 0 -129.8 159.5 -179.7 -79.2 102.2 154.6 0 0.0 0 0.0 0 0.0 0 0.0 10 37
209 A 209 PRO P e - 0 0 -61.2 138.2 177.7 -139.9 35.9 107.0 0 0.0 190 -2.6 0 0.0 211 -0.6 9 44
210 A 210 LEU L E E Be - 190 0 -100.1 118.8 -179.4 -162.0 18.1 153.9 0 0.0 212 -0.6 0 0.0 0 0.0 11 49
211 A 211 ILE I E E Be - 191 0 -107.0 121.2 -180.0 -162.9 4.0 156.1 190 -3.3 192 -2.7 209 -0.6 0 0.0 8 60
212 A 212 ASP D h > > T - 0 0 -106.7 108.7 -179.8 -157.7 8.3 152.6 210 -0.6 216 -2.0 0 0.0 215 -1.0 11 55
213 A 213 PRO P H H > 3 TS+ 0 0 -52.0 -34.1 -179.5 57.4 93.9 35.6 0 0.0 217 -2.5 0 0.0 0 0.0 12 64
214 A 214 MET M H H > 3 TS+ 0 0 -68.1 -35.2 178.4 48.1 106.3 29.4 0 0.0 218 -1.8 0 0.0 0 0.0 11 64
215 A 215 ASP D H H > < TS+ 0 0 -69.5 -38.6 -180.0 52.9 111.1 27.8 212 -1.0 219 -2.5 0 0.0 0 0.0 10 55
216 A 216 VAL V H H X TS+ 0 0 -62.1 -51.8 -179.4 41.6 112.3 17.5 212 -2.0 220 -2.1 0 0.0 0 0.0 12 52
217 A 217 ILE I H H X TS+ 0 0 -67.0 -31.7 178.1 55.8 113.0 30.6 213 -2.5 221 -2.6 0 0.0 0 0.0 14 58
218 A 218 ALA A H H X TS+ 0 0 -63.1 -45.1 -179.4 46.0 109.6 20.4 214 -1.8 222 -2.0 0 0.0 0 0.0 13 58
219 A 219 GLU E H H X TS+ 0 0 -65.9 -38.6 179.1 48.8 113.3 29.7 215 -2.5 223 -2.1 0 0.0 0 0.0 11 46
220 A 220 VAL V H H X TS+ 0 0 -67.6 -43.3 -179.7 51.7 110.1 22.7 216 -2.1 224 -3.0 0 0.0 0 0.0 9 52
221 A 221 ALA A H H X TS+ 0 0 -60.7 -41.7 179.2 47.4 111.0 26.9 217 -2.6 225 -2.3 0 0.0 0 0.0 12 57
222 A 222 VAL V H H X TS+ 0 0 -65.1 -44.6 179.9 49.0 113.1 22.6 218 -2.0 226 -2.1 0 0.0 0 0.0 12 46
223 A 223 LYS K H H X TS+ 0 0 -59.5 -51.8 -179.7 43.7 114.6 18.4 219 -2.1 227 -2.9 0 0.0 0 0.0 8 38
224 A 224 VAL V H H < TS+ 0 0 -62.6 -39.2 -179.7 52.6 113.1 29.0 220 -3.0 0 0.0 0 0.0 0 0.0 9 38
225 A 225 ALA A H H < TS+ 0 0 -66.5 -34.9 -178.5 28.2 123.0 31.7 221 -2.3 2 -3.0 0 0.0 0 0.0 11 41
226 A 226 LEU L H H < TS+ 0 0 -101.3 -18.3 -177.8 97.7 103.4 49.5 222 -2.1 0 0.0 0 0.0 0 0.0 9 31
227 A 227 GLU E h < T 0 0 -69.6 175.2 179.0 999.9 999.9 89.7 223 -2.9 0 0.0 0 0.0 0 0.0 6 23
228 A 228 LYS K 0 0 27.9 999.9 999.9 999.9 999.9 87.8 0 0.0 0 0.0 0 0.0 0 0.0 3 13
1jflA.pdb
1JFL ISOMERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEE SSHHHHHHHHHHHHHT SSGGGS EEEEE TTS HHHHHTTSS HHHHHHHHHHHHHHT SEEE S TGGGGGHHHHHHH SS B Kabs/Sand
chirality -----+++--++++++++++++++-+-+-+++-------++++---+++++-++---++++++++++++++-+------+-+++++++++++++-+--- chirality
bends SSSSSSSSSSSSSSSS SSSSSS S S SSSSSSSSS SSSSSSSSSSSSSS SS S SSSSSSSSSSSSS SS bends
turns TTTTTTTTTTTTTTTT TTTTT TTTT TTTTTTTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >>3<< >33< >33< >33< >>>X<<< >>3<< 3-turns
bridge-2 bbbbb a bridge-2
bridge-1 aaa bbbbb aaa a bridge-1
sheets AAAAA AAAAA AAA sheets
4-turns >>>>XXXXXXX<<<< >>>4<<< >>>>XXXXXXXX<<<< >444< >>>>X<<<< 4-turns
summary eEEEEE ShHHHHHHHHHHHHHht SgGGGg eEEEEEeTTt hHHHHHhTtS hHHHHHHHHHHHHHHhtSEEE StgGGGGhHHHHHHHhSS B summary
sequence MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPI sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHHHHHHHTT SEEEEE HHHHHHTHHHHHHHHTT EEE HHHHHHHHHHHHTTGGGT HHHHHHHHHHHHHHHHHTT SEEEE SHHHHHH Kabs/Sand
chirality --+++++++++++-+++----+--+++++-+++++++++-+-------++++++++++++++++-+++++++++++++++++++-+-+----+-++++++ chirality
bends SSSSSSSSSSSS S SSSSSS SSSSSSSSSS SSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSSS SS SSSSSSS bends
turns TTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTT turns
5-turns >5555< >5555< >5555< >>>55X<<55< >5555< 5-turns
3-turns >33< >33< >33< >>3<< >33< >33< 3-turns
bridge-2 dddd ee bridge-2
bridge-1 ccc ccc dddd bridge-1
sheets BBBBB BBB BBBB sheets
4-turns >>>>XXXXX<<<< >>>><<>>XX<<<< >>>>XXXXXX<<<< >>>>XXXXXXXXXXX<<<< >>>><<< 4-turns
summary hHHHHHHHHHHHhTteEEEEE hHHHHHHhHHHHHHHHhTtEEE hHHHHHHHHHHHHhgGGGghHHHHHHHHHHHHHHHHHhTtSEEEEehHHHHHH summary
sequence ISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVV sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand GGG SS EE HHHHHHHHHHHHHH Kabs/Sand
chirality --+++-+-----++++++++++++++ chirality
bends SSS SS SSSSSSSSSSSSSS bends
turns TTTTTT TTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >>3<< >33< 3-turns
bridge-2 bridge-2
bridge-1 ee bridge-1
sheets BB sheets
4-turns < >>>>XXXXXXXX<<<< 4-turns
summary hgGGGgSSeEEhHHHHHHHHHHHHHHh summary
sequence LKQDDLKVPLIDPMDVIAEVAVKVALEK sequence
210 220