Secondary structure calculation program - copyright by David Keith Smith, 1989
1b74A.pdb
1B74 ISOMERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 252
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 e 0 0 999.9 170.6 -180.0 999.9 999.9 999.9 0 0.0 27 -2.3 0 0.0 0 0.0 11 37
2 A 2 LYS K E E Aa - 27 0 -119.4 127.6 -179.6 -157.1 999.9 159.6 0 0.0 64 -3.7 0 0.0 65 -1.0 12 47
3 A 3 ILE I E E Aab - 28 65 -99.5 129.6 175.3 -156.3 4.6 147.0 27 -2.9 29 -2.3 0 0.0 0 0.0 13 68
4 A 4 GLY G E E Aab - 29 66 -103.7 137.6 179.6 -175.8 12.9 157.3 65 -2.8 67 -2.5 0 0.0 0 0.0 15 69
5 A 5 ILE I E E Aab - 30 67 -131.7 128.6 175.8 -175.7 1.5 175.2 29 -2.6 31 -2.2 0 0.0 0 0.0 15 74
6 A 6 PHE F E E Aab + 31 68 -130.5 160.1 -179.0 158.4 11.0 161.9 67 -2.4 69 -1.7 0 0.0 0 0.0 16 74
7 A 7 ASP D E E Aa - 32 0 -160.4 161.6 177.6 -113.1 48.4 164.2 31 -2.0 33 -2.5 0 0.0 0 0.0 13 71
8 A 8 SER S S S S- 0 0 -77.0 -12.2 -177.2 -2.7 99.2 44.6 0 0.0 0 0.0 0 0.0 0 0.0 13 63
9 A 9 GLY G S S S- 0 0 -142.1 -136.6 -179.1 -61.6 99.3 99.8 0 0.0 0 0.0 0 0.0 0 0.0 9 53
10 A 10 VAL V S t > TS+ 0 0 -111.1 0.7 176.9 92.8 100.8 76.2 0 0.0 13 -1.1 0 0.0 0 0.0 10 54
11 A 11 GLY G T h > > TS+ 0 0 -63.5 -35.5 -179.5 63.9 76.6 29.0 0 0.0 14 -1.8 0 0.0 15 -0.5 9 58
12 A 12 GLY G H H > 3 TS+ 0 0 -63.5 -15.4 178.8 79.5 82.0 51.1 0 0.0 16 -2.7 0 0.0 0 0.0 13 61
13 A 13 LEU L H H > < TS+ 0 0 -65.5 -17.6 177.0 58.9 87.6 50.6 10 -1.1 17 -0.7 0 0.0 0 0.0 10 56
14 A 14 THR T H H > X TS+ 0 0 -73.5 -58.7 177.1 40.3 109.2 17.9 11 -1.8 18 -1.6 0 0.0 17 -0.9 10 49
15 A 15 VAL V H H X > TS+ 0 0 -51.6 -49.6 179.8 58.2 112.6 19.4 11 -0.5 19 -2.4 0 0.0 18 -0.7 13 58
16 A 16 LEU L H H X 3 TS+ 0 0 -50.0 -37.7 177.5 49.4 105.9 40.6 12 -2.7 20 -2.2 0 0.0 0 0.0 10 63
17 A 17 LYS K H H X < TS+ 0 0 -70.8 -37.5 -179.8 51.4 108.7 37.0 14 -0.9 21 -1.4 13 -0.7 0 0.0 9 51
18 A 18 ALA A H H X < TS+ 0 0 -63.2 -46.9 178.6 43.5 115.1 13.0 14 -1.6 22 -2.5 15 -0.7 0 0.0 11 43
19 A 19 ILE I H H X > TS+ 0 0 -61.8 -65.7 177.8 51.3 111.7 13.7 15 -2.4 23 -4.2 0 0.0 22 -0.5 10 58
20 A 20 ARG R H H < 3 TS+ 0 0 -44.2 -38.4 -180.0 45.2 115.2 38.7 16 -2.2 0 0.0 0 0.0 0 0.0 12 46
21 A 21 ASN N H H < 3 TS+ 0 0 -76.2 -41.5 178.7 38.2 119.8 29.9 17 -1.4 0 0.0 0 0.0 0 0.0 7 36
22 A 22 ARG R H H < < TS+ 0 0 -76.2 -43.6 176.9 46.3 120.7 26.6 18 -2.5 24 -1.0 19 -0.5 0 0.0 8 32
23 A 23 TYR Y S h < TS- 0 0 -103.6 82.0 -178.7 -178.9 74.3 128.6 19 -4.2 0 0.0 0 0.0 0 0.0 9 40
24 A 24 ARG R S S S+ 0 0 -46.4 -36.8 -176.1 31.4 75.9 49.4 22 -1.0 0 0.0 0 0.0 0 0.0 9 28
25 A 25 LYS K S S S+ 0 0 -103.1 -22.7 -179.8 117.1 86.6 44.5 0 0.0 218 -3.2 0 0.0 0 0.0 10 27
26 A 26 VAL V - 0 0 -48.6 138.3 178.0 -126.6 62.7 94.1 0 0.0 0 0.0 0 0.0 0 0.0 16 42
27 A 27 ASP D E E Aa - 2 0 -86.6 150.7 -176.9 -155.2 27.2 129.0 1 -2.3 3 -2.9 0 0.0 0 0.0 13 41
28 A 28 ILE I E E Aac - 3 220 -140.3 133.5 175.7 -173.6 19.2 173.4 219 -2.5 221 -1.5 0 0.0 0 0.0 13 59
29 A 29 VAL V E E Aac - 4 221 -120.1 129.0 -179.0 -163.3 15.8 174.8 3 -2.3 5 -2.6 0 0.0 0 0.0 15 59
30 A 30 TYR Y E E Aac - 5 222 -116.5 136.8 175.2 -172.9 8.9 157.1 221 -2.9 223 -1.4 0 0.0 0 0.0 12 68
31 A 31 LEU L E E Aac - 6 223 -127.8 115.4 178.0 -175.1 0.3 171.2 5 -2.2 7 -2.0 0 0.0 33 -0.6 15 66
32 A 32 GLY G E E Aac - 7 224 -108.8 120.6 180.0 -146.9 19.4 167.9 223 -2.4 34 -1.7 0 0.0 225 -1.6 13 63
33 A 33 ASP D e > T + 0 0 -86.4 70.3 -179.4 155.2 37.8 123.5 7 -2.5 36 -1.0 31 -0.6 0 0.0 14 54
34 A 34 THR T G G > T + 0 0 -66.6 -26.3 179.3 72.4 60.0 39.5 32 -1.7 37 -1.2 0 0.0 0 0.0 12 44
35 A 35 ALA A G G 3 TS+ 0 0 -61.1 -26.8 -178.6 29.2 111.0 44.5 0 0.0 0 0.0 0 0.0 0 0.0 8 34
36 A 36 ARG R G G < TS+ 0 0 -122.8 21.7 -178.2 160.8 85.7 78.6 33 -1.0 0 0.0 0 0.0 0 0.0 7 38
37 A 37 VAL V g < T + 0 0 -17.8 -40.5 178.6 67.1 54.0 72.8 34 -1.2 39 -1.1 0 0.0 0 0.0 8 40
38 A 38 PRO P g > > T + 0 0 -97.6 83.4 179.6 150.7 55.8 130.6 0 0.0 42 -0.6 0 0.0 41 -0.6 7 40
39 A 39 TYR Y G G 4 > T + 0 0 -64.1 -62.0 -178.4 72.9 57.6 7.8 37 -1.1 42 -1.7 0 0.0 41 -1.3 9 51
40 A 40 GLY G G G 4 3 TS+ 0 0 -38.3 -1.6 178.4 50.8 96.3 72.3 0 0.0 116 -0.7 0 0.0 0 0.0 9 51
41 A 41 ILE I G G 4 < TS+ 0 0 -104.9 -43.5 -178.3 91.0 90.6 39.7 39 -1.3 0 0.0 38 -0.6 0 0.0 7 35
42 A 42 ARG R S g < < TS- 0 0 -55.0 157.0 -179.2 -88.2 85.2 88.0 39 -1.7 0 0.0 38 -0.6 0 0.0 9 33
43 A 43 SER S h > > T - 0 0 -67.1 157.2 179.4 -101.8 40.3 100.1 0 0.0 47 -1.9 0 0.0 46 -0.9 7 28
44 A 44 LYS K H H > 3 TS+ 0 0 -43.9 -55.0 -178.8 48.8 119.5 25.7 0 0.0 48 -2.0 0 0.0 0 0.0 7 35
45 A 45 ASP D H H > 3 TS+ 0 0 -64.0 -26.2 178.8 51.7 108.9 42.2 0 0.0 49 -2.1 0 0.0 0 0.0 6 28
46 A 46 THR T H H > < TS+ 0 0 -76.8 -32.6 179.5 52.5 108.6 31.0 43 -0.9 50 -2.2 0 0.0 0 0.0 8 33
47 A 47 ILE I H H X TS+ 0 0 -65.4 -39.6 178.6 48.4 111.0 26.0 43 -1.9 51 -1.3 0 0.0 0 0.0 14 46
48 A 48 ILE I H H X TS+ 0 0 -67.8 -43.9 -179.7 47.6 110.9 26.2 44 -2.0 52 -2.2 0 0.0 0 0.0 12 45
49 A 49 ARG R H H X TS+ 0 0 -65.9 -43.9 177.7 49.9 112.7 21.4 45 -2.1 53 -1.9 0 0.0 0 0.0 8 37
50 A 50 TYR Y H H X TS+ 0 0 -56.7 -44.4 179.6 47.0 113.0 38.3 46 -2.2 54 -1.4 0 0.0 0 0.0 8 50
51 A 51 SER S H H X TS+ 0 0 -65.8 -47.5 178.8 54.6 107.7 31.6 47 -1.3 55 -2.9 0 0.0 0 0.0 11 60
52 A 52 LEU L H H X TS+ 0 0 -56.1 -41.6 179.3 48.2 110.7 24.5 48 -2.2 56 -2.5 0 0.0 0 0.0 12 51
53 A 53 GLU E H H X TS+ 0 0 -68.7 -42.5 179.6 44.3 113.6 32.4 49 -1.9 57 -1.9 0 0.0 0 0.0 8 47
54 A 54 CYS C H H X TS+ 0 0 -71.6 -37.8 179.4 46.7 116.6 31.7 50 -1.4 58 -1.6 0 0.0 0 0.0 11 62
55 A 55 ALA A H H X TS+ 0 0 -70.8 -36.7 177.5 53.1 111.0 26.5 51 -2.9 59 -3.1 0 0.0 0 0.0 12 59
56 A 56 GLY G H H X TS+ 0 0 -62.1 -42.9 178.0 49.2 109.3 25.0 52 -2.5 60 -2.9 0 0.0 0 0.0 9 47
57 A 57 PHE F H H < TS+ 0 0 -63.3 -41.5 176.5 47.1 112.3 36.8 53 -1.9 0 0.0 0 0.0 0 0.0 8 50
58 A 58 LEU L H H < >>TS+ 0 0 -67.6 -43.7 -178.7 51.1 112.2 21.1 54 -1.6 61 -1.8 0 0.0 63 -1.3 15 54
59 A 59 LYS K H H < >5TS+ 0 0 -58.7 -49.4 177.8 52.0 107.2 15.6 55 -3.1 62 -2.5 0 0.0 0 0.0 11 43
60 A 60 ASP D T h < 35TS+ 0 0 -64.1 -3.1 176.2 66.1 99.6 59.0 56 -2.9 0 0.0 0 0.0 0 0.0 7 35
61 A 61 LYS K T T <5TS- 0 0 -98.2 10.2 178.6 -107.7 122.5 74.1 58 -1.8 0 0.0 0 0.0 0 0.0 7 40
62 A 62 GLY G T T <5T + 0 0 73.7 28.7 -179.0 162.9 60.9 46.6 59 -2.5 0 0.0 0 0.0 0 0.0 7 32
63 A 63 VAL V t T - 0 0 -92.2 127.4 177.9 -149.7 64.4 135.9 0 0.0 74 -2.0 0 0.0 0 0.0 12 74
71 A 71 ASN N H H > TS+ 0 0 -59.5 -53.7 -179.4 48.8 96.6 18.3 0 0.0 75 -2.5 0 0.0 0 0.0 13 73
72 A 72 THR T H H > TS+ 0 0 -56.1 -41.6 -178.9 45.3 113.7 32.5 0 0.0 76 -1.3 0 0.0 0 0.0 12 66
73 A 73 ALA A H H > TS+ 0 0 -69.8 -41.0 178.9 50.9 113.2 31.6 0 0.0 77 -2.8 0 0.0 0 0.0 12 65
74 A 74 SER S H H X TS+ 0 0 -61.5 -40.1 -179.9 55.4 107.5 28.1 70 -2.0 78 -0.7 0 0.0 0 0.0 13 67
75 A 75 ALA A H H < TS+ 0 0 -65.0 -34.1 -177.5 12.7 127.3 33.0 71 -2.5 0 0.0 0 0.0 0 0.0 11 61
76 A 76 TYR Y H H < TS+ 0 0 -118.9 -24.7 -173.7 47.6 125.6 50.8 72 -1.3 0 0.0 0 0.0 0 0.0 11 51
77 A 77 ALA A H H X TS+ 0 0 -102.2 -10.9 -178.2 92.0 77.9 56.9 73 -2.8 81 -2.5 0 0.0 0 0.0 12 52
78 A 78 LEU L H H X TS+ 0 0 -52.4 -49.4 -179.5 46.3 89.4 24.2 74 -0.7 82 -2.5 0 0.0 0 0.0 12 51
79 A 79 GLU E H H > TS+ 0 0 -57.3 -58.6 179.8 45.3 115.7 16.4 0 0.0 83 -2.3 0 0.0 0 0.0 7 37
80 A 80 ARG R H H > TS+ 0 0 -54.6 -39.4 179.7 52.9 112.5 34.2 0 0.0 84 -1.1 0 0.0 0 0.0 9 35
81 A 81 LEU L H H X > TS+ 0 0 -64.4 -49.9 -179.0 46.1 110.0 18.3 77 -2.5 85 -2.6 0 0.0 84 -0.6 12 47
82 A 82 LYS K H H < 3 TS+ 0 0 -58.0 -41.2 -178.1 52.4 112.3 29.5 78 -2.5 0 0.0 0 0.0 0 0.0 11 35
83 A 83 LYS K H H < 3 TS+ 0 0 -71.3 -22.3 -179.3 32.0 120.1 43.8 79 -2.3 0 0.0 0 0.0 0 0.0 7 25
84 A 84 GLU E H H < < TS+ 0 0 -111.2 -21.7 179.2 58.0 111.6 46.3 80 -1.1 86 -0.5 81 -0.6 0 0.0 7 28
85 A 85 ILE I S h < TS- 0 0 -106.4 129.3 -174.1 -136.4 81.0 159.9 81 -2.6 87 -1.4 0 0.0 0 0.0 9 38
86 A 86 ASN N S S S+ 0 0 -87.1 45.5 179.6 88.2 70.9 94.4 84 -0.5 0 0.0 0 0.0 0 0.0 6 29
87 A 87 VAL V S S S- 0 0 -135.0 164.5 178.2 -82.3 89.4 154.0 85 -1.4 0 0.0 0 0.0 0 0.0 8 37
88 A 88 PRO P e - 0 0 -62.3 126.5 179.3 -159.6 48.6 120.6 0 0.0 66 -2.0 0 0.0 0 0.0 8 42
89 A 89 VAL V E E Ad - 66 0 -115.3 128.9 -178.5 -164.6 5.7 159.8 0 0.0 0 0.0 0 0.0 0 0.0 11 54
90 A 90 PHE F E E Ad - 67 0 -122.8 134.3 -179.8 -163.8 1.4 160.2 66 -3.4 68 -2.2 0 0.0 0 0.0 10 64
91 A 91 GLY G E E Ad - 68 0 -108.1 169.1 -175.8 -124.3 27.4 119.4 0 0.0 0 0.0 0 0.0 0 0.0 14 62
92 A 92 VAL V S h > TS+ 0 0 -89.8 -9.4 179.2 68.8 97.2 51.0 68 -0.9 96 -0.6 0 0.0 0 0.0 15 65
93 A 93 ILE I H H > > TS+ 0 0 -74.8 -55.8 -179.6 48.6 94.2 14.5 0 0.0 97 -2.3 0 0.0 96 -0.7 12 65
94 A 94 GLU E H H > 3 TS+ 0 0 -59.5 -36.6 -179.7 51.1 109.1 29.0 0 0.0 98 -2.5 0 0.0 0 0.0 9 55
95 A 95 PRO P H H > 3 TS+ 0 0 -71.4 -19.9 -179.6 47.8 114.0 32.4 0 0.0 99 -1.6 0 0.0 0 0.0 12 50
96 A 96 GLY G H H X < TS+ 0 0 -82.1 -40.7 178.2 49.0 109.9 29.3 93 -0.7 100 -1.9 92 -0.6 0 0.0 14 60
97 A 97 VAL V H H X TS+ 0 0 -62.3 -46.4 178.9 49.3 113.1 14.3 93 -2.3 101 -3.7 0 0.0 0 0.0 12 60
98 A 98 LYS K H H X TS+ 0 0 -55.2 -49.1 -177.5 46.6 112.9 23.9 94 -2.5 102 -2.6 0 0.0 0 0.0 8 50
99 A 99 GLU E H H X TS+ 0 0 -66.3 -30.7 178.4 48.0 114.5 38.9 95 -1.6 103 -2.0 0 0.0 0 0.0 10 48
100 A 100 ALA A H H X TS+ 0 0 -72.5 -58.9 179.8 48.2 111.3 12.6 96 -1.9 104 -2.1 0 0.0 0 0.0 13 53
101 A 101 LEU L H H < TS+ 0 0 -47.5 -44.5 178.8 44.7 117.6 27.0 97 -3.7 0 0.0 0 0.0 0 0.0 11 44
102 A 102 LYS K H H < TS+ 0 0 -64.1 -57.6 -178.0 45.5 114.1 21.9 98 -2.6 0 0.0 0 0.0 0 0.0 6 36
103 A 103 LYS K H H < TS+ 0 0 -63.9 -22.8 -178.7 94.2 94.5 48.6 99 -2.0 0 0.0 0 0.0 0 0.0 8 35
104 A 104 SER S h < T - 0 0 -62.4 -178.0 -178.1 -172.9 48.6 85.8 100 -2.1 0 0.0 0 0.0 0 0.0 12 36
105 A 105 ARG R S S S+ 0 0 -144.1 -47.5 -179.7 32.8 88.1 69.6 0 0.0 0 0.0 0 0.0 0 0.0 6 29
106 A 106 ASN N S S S- 0 0 -98.2 -1.6 -179.3 -126.5 99.6 66.3 0 0.0 0 0.0 0 0.0 0 0.0 6 28
107 A 107 LYS K S e S+ 0 0 56.1 30.2 175.4 125.7 71.4 37.4 0 0.0 133 -3.0 0 0.0 109 -0.6 11 40
108 A 108 LYS K E E Be + 133 0 -115.4 106.4 -177.0 171.6 38.7 167.1 0 0.0 172 -1.7 0 0.0 173 -0.7 14 44
109 A 109 ILE I E E Bef - 134 173 -131.4 134.4 -179.1 -145.5 22.4 166.0 133 -2.2 135 -2.3 107 -0.6 0 0.0 16 54
110 A 110 GLY G E E Bef - 135 174 -98.1 150.7 -178.9 -160.9 4.8 135.3 173 -2.0 175 -2.9 0 0.0 0 0.0 13 70
111 A 111 VAL V E E Bef - 136 175 -132.7 117.3 178.2 -166.6 5.3 162.3 135 -3.0 137 -2.2 0 0.0 113 -0.7 13 74
112 A 112 ILE I E E Bef + 137 176 -99.7 109.3 -179.1 158.7 33.9 151.7 175 -2.0 178 -1.3 0 0.0 177 -1.1 15 70
113 A 113 GLY G E E Be - 138 0 -130.5 172.8 178.9 -80.7 46.9 149.9 137 -2.5 139 -2.7 111 -0.7 0 0.0 15 58
114 A 114 THR T h > T - 0 0 -66.8 145.2 -179.6 -110.1 49.9 112.2 0 0.0 118 -3.8 0 0.0 0 0.0 13 52
115 A 115 PRO P H H > TS+ 0 0 -48.5 -31.8 178.5 45.8 121.7 32.1 0 0.0 119 -1.0 0 0.0 0 0.0 10 41
116 A 116 ALA A H H > TS+ 0 0 -80.0 -37.4 179.1 43.3 115.9 30.3 40 -0.7 120 -1.2 0 0.0 0 0.0 12 43
117 A 117 THR T H H > TS+ 0 0 -74.0 -39.5 177.0 49.6 115.1 25.7 0 0.0 121 -0.8 0 0.0 0 0.0 13 58
118 A 118 VAL V H H < TS+ 0 0 -63.8 -32.6 -178.6 55.4 109.5 31.8 114 -3.8 0 0.0 0 0.0 0 0.0 14 49
119 A 119 LYS K H H < TS+ 0 0 -72.2 -30.2 -178.9 66.1 93.9 37.1 115 -1.0 0 0.0 0 0.0 0 0.0 6 40
120 A 120 SER S H H < TS- 0 0 -61.4 -32.9 -179.5 -139.8 92.6 33.8 116 -1.2 0 0.0 0 0.0 0 0.0 8 45
121 A 121 GLY G h X T + 0 0 84.0 4.8 -179.6 129.0 62.1 62.3 117 -0.8 125 -3.2 0 0.0 0 0.0 8 42
122 A 122 ALA A H H > TS+ 0 0 -59.1 -48.1 -179.4 39.2 75.1 24.8 0 0.0 126 -2.2 0 0.0 0 0.0 10 48
123 A 123 TYR Y H H > TS+ 0 0 -67.2 -46.4 179.2 52.1 116.8 23.7 0 0.0 127 -1.9 0 0.0 0 0.0 11 58
124 A 124 GLN Q H H > > TS+ 0 0 -51.9 -59.5 179.4 42.8 113.1 13.9 0 0.0 128 -3.1 0 0.0 127 -0.5 9 49
125 A 125 ARG R H H X 3 TS+ 0 0 -54.2 -51.3 -178.6 47.5 116.8 21.9 121 -3.2 129 -3.4 0 0.0 0 0.0 8 35
126 A 126 LYS K H H < 3 TS+ 0 0 -64.9 -26.6 -179.7 45.6 115.0 44.6 122 -2.2 0 0.0 0 0.0 0 0.0 10 42
127 A 127 LEU L H H < X TS+ 0 0 -84.5 -40.1 -179.6 48.5 113.7 31.1 123 -1.9 130 -1.3 124 -0.5 0 0.0 13 48
128 A 128 GLU E H H < > TS+ 0 0 -65.8 -39.6 179.0 56.5 106.3 16.5 124 -3.1 131 -3.2 0 0.0 0 0.0 10 34
129 A 129 GLU E T h < 3 TS+ 0 0 -71.7 5.8 178.0 55.0 105.2 66.1 125 -3.4 0 0.0 0 0.0 0 0.0 7 25
130 A 130 GLY G T T < TS- 0 0 -116.1 4.8 -179.9 -97.9 130.1 75.7 127 -1.3 0 0.0 0 0.0 0 0.0 7 32
131 A 131 GLY G S t < TS+ 0 0 75.1 60.4 -178.6 143.9 75.0 12.0 128 -3.2 0 0.0 0 0.0 0 0.0 7 28
132 A 132 ALA A - 0 0 -135.0 141.9 175.2 -136.5 54.0 171.3 0 0.0 134 -0.9 0 0.0 0 0.0 11 38
133 A 133 ASP D E E Be - 108 0 -94.1 107.2 -178.9 -152.2 38.4 153.1 107 -3.0 109 -2.2 0 0.0 0 0.0 9 36
134 A 134 VAL V E E Be - 109 0 -87.0 137.1 176.5 -168.5 18.5 134.7 132 -0.9 136 -0.5 0 0.0 0 0.0 11 49
135 A 135 PHE F E E Be + 110 0 -122.7 106.3 -179.0 175.2 21.4 168.5 109 -2.3 111 -3.0 0 0.0 0 0.0 11 50
136 A 136 ALA A E E Be + 111 0 -125.1 140.5 179.5 174.8 11.9 166.7 134 -0.5 0 0.0 0 0.0 0 0.0 10 57
137 A 137 LYS K E E Be - 112 0 -135.7 148.6 179.3 -110.9 30.3 167.2 111 -2.2 113 -2.5 0 0.0 0 0.0 11 45
138 A 138 ALA A E E Be - 113 0 -82.3 154.9 177.8 -94.1 38.8 113.5 0 0.0 0 0.0 0 0.0 0 0.0 9 49
139 A 139 CYS C e - 0 0 -62.2 133.5 179.5 -115.7 44.9 118.2 113 -2.7 0 0.0 0 0.0 0 0.0 11 48
140 A 140 PRO P - 0 0 -78.0 124.4 -178.9 -146.8 22.3 129.6 0 0.0 142 -1.1 0 0.0 0 0.0 7 47
141 A 141 LEU L + 0 0 -94.7 79.9 -177.3 136.0 45.9 128.6 0 0.0 0 0.0 0 0.0 0 0.0 6 36
142 A 142 PHE F t > > T + 0 0 -94.1 -42.9 -177.4 74.7 44.8 28.1 140 -1.1 145 -0.7 0 0.0 146 -0.5 8 31
143 A 143 ALA A T T 4 3 TS+ 0 0 -47.4 -32.9 179.4 69.4 83.8 46.3 0 0.0 0 0.0 0 0.0 0 0.0 7 23
144 A 144 PRO P T T 4 3 TS+ 0 0 -53.2 -57.3 178.0 12.0 121.6 10.7 0 0.0 0 0.0 0 0.0 0 0.0 6 19
145 A 145 LEU L T T 4 < TS+ 0 0 -77.2 -87.8 -178.8 40.0 128.0 22.7 142 -0.7 0 0.0 0 0.0 0 0.0 5 14
146 A 146 ALA A t < T - 0 0 -66.4 157.2 178.4 -138.1 69.0 96.5 142 -0.5 0 0.0 0 0.0 0 0.0 9 18
147 A 147 GLU E t > > T - 0 0 -109.2 168.8 -179.7 -95.5 37.2 128.5 0 0.0 151 -1.1 0 0.0 150 -0.7 9 20
148 A 148 GLU E T T 4 3 TS+ 0 0 -72.9 23.1 -179.5 82.9 111.2 83.8 0 0.0 0 0.0 0 0.0 0 0.0 9 26
149 A 149 GLY G T T 4 3 TS+ 0 0 -91.1 -57.6 177.8 29.2 98.4 26.7 0 0.0 0 0.0 0 0.0 0 0.0 6 18
150 A 150 LEU L T T 4 < TS+ 0 0 -61.6 -61.0 -179.7 64.4 118.1 4.1 147 -0.7 152 -3.9 0 0.0 0 0.0 7 19
151 A 151 LEU L S t < TS+ 0 0 -59.9 53.6 178.8 103.0 82.5 97.4 147 -1.1 0 0.0 0 0.0 0 0.0 11 29
152 A 152 GLU E S S S- 0 0 -145.2 119.3 -178.5 -18.5 84.8 158.8 150 -3.9 154 -0.5 0 0.0 0 0.0 9 23
153 A 153 GLY G S t > > TS+ 0 0 94.1 -125.0 -179.8 24.4 131.1 145.3 0 0.0 157 -1.8 0 0.0 156 -0.9 6 23
154 A 154 GLU E T T 4 3 TS+ 0 0 -37.0 -61.7 -177.9 42.4 129.5 30.6 152 -0.5 0 0.0 0 0.0 0 0.0 7 19
155 A 155 ILE I T h > > TS+ 0 0 -65.2 -28.3 179.5 60.0 107.8 41.5 0 0.0 159 -1.4 0 0.0 158 -1.0 9 28
156 A 156 THR T H H > < TS+ 0 0 -68.2 -45.9 179.9 37.7 112.2 21.0 153 -0.9 160 -1.3 0 0.0 0 0.0 11 36
157 A 157 ARG R H H < 3 TS+ 0 0 -98.2 34.1 176.8 54.7 116.2 95.7 153 -1.8 0 0.0 0 0.0 0 0.0 10 33
158 A 158 LYS K H H > < TS+ 0 0 -129.6 -28.1 177.3 48.8 106.8 69.2 155 -1.0 162 -1.5 0 0.0 0 0.0 8 29
159 A 159 VAL V H H X TS+ 0 0 -80.0 -36.9 179.2 51.2 112.4 33.4 155 -1.4 163 -1.9 0 0.0 0 0.0 10 43
160 A 160 VAL V H H X > TS+ 0 0 -57.4 -68.0 178.7 46.6 111.1 3.4 156 -1.3 164 -3.3 0 0.0 163 -0.8 13 43
161 A 161 GLU E H H 4 3 TS+ 0 0 -37.8 -57.6 -179.0 46.0 114.6 36.5 0 0.0 0 0.0 0 0.0 0 0.0 9 36
162 A 162 HIS H H H < > TS+ 0 0 -61.1 -37.7 -179.4 45.1 117.6 30.9 158 -1.5 165 -0.7 0 0.0 0 0.0 7 30
163 A 163 TYR Y H H < < TS+ 0 0 -76.1 -43.1 -178.8 42.7 115.9 26.0 159 -1.9 0 0.0 160 -0.8 0 0.0 8 46
164 A 164 LEU L T h X 3 TS+ 0 0 -97.7 35.8 -178.9 119.9 83.9 91.4 160 -3.3 168 -1.1 0 0.0 0 0.0 11 53
165 A 165 LYS K T T 4 X TS+ 0 0 -60.6 -66.5 179.7 43.4 72.2 14.5 162 -0.7 168 -1.2 0 0.0 0 0.0 7 34
166 A 166 GLU E T T 4 3 TS+ 0 0 -57.5 -22.6 -179.7 57.8 111.4 43.7 0 0.0 0 0.0 0 0.0 0 0.0 8 30
167 A 167 PHE F T T > > TS+ 0 0 -78.5 -30.9 -179.5 115.6 73.4 39.7 0 0.0 170 -1.4 0 0.0 171 -1.2 10 43
168 A 168 LYS K T T < < TS- 0 0 -0.9 -72.6 -179.8 -14.8 97.8 58.3 165 -1.2 0 0.0 164 -1.1 0 0.0 9 36
169 A 169 GLY G T T 4 3 TS+ 0 0 -137.7 24.3 179.8 76.3 121.4 80.9 0 0.0 0 0.0 0 0.0 0 0.0 6 33
170 A 170 LYS K T T 4 < TS+ 0 0 -106.6 -26.5 -179.6 65.7 82.3 46.8 167 -1.4 0 0.0 0 0.0 0 0.0 8 30
171 A 171 ILE I t < T + 0 0 -100.1 156.3 178.9 177.4 42.2 134.6 167 -1.2 0 0.0 0 0.0 0 0.0 14 45
172 A 172 ASP D S e S+ 0 0 -130.8 -7.1 -179.7 44.3 73.1 65.0 108 -1.7 196 -2.4 0 0.0 0 0.0 12 43
173 A 173 THR T E E Bfg - 109 196 -140.3 145.1 -177.5 -163.5 66.5 168.8 108 -0.7 110 -2.0 0 0.0 0 0.0 14 53
174 A 174 LEU L E E Bfg - 110 197 -136.1 137.8 174.3 -147.3 16.0 172.9 196 -2.2 198 -3.4 0 0.0 176 -0.6 14 69
175 A 175 ILE I E E Bfg - 111 198 -102.2 116.7 -178.8 -148.2 17.7 159.1 110 -2.9 112 -2.0 0 0.0 177 -1.9 15 68
176 A 176 LEU L E E Bf + 112 0 -87.3 77.5 -178.7 176.1 22.0 124.7 174 -0.6 0 0.0 198 -0.5 0 0.0 12 69
177 A 177 GLY G e - 0 0 -47.6 -48.1 178.9 -23.2 69.9 22.1 175 -1.9 0 0.0 112 -1.1 0 0.0 9 72
178 A 178 CYS C - 0 0 -168.5 139.6 179.7 -143.8 59.4 159.8 112 -1.3 0 0.0 0 0.0 0 0.0 8 62
179 A 179 THR T + 0 0 -114.7 129.1 178.2 167.3 20.7 159.5 0 0.0 0 0.0 0 0.0 0 0.0 11 51
180 A 180 HIS H t > T - 0 0 -138.8 130.9 179.5 -50.9 47.0 173.7 0 0.0 183 -1.5 0 0.0 0 0.0 9 41
181 A 181 TYR Y T T 3 TS+ 0 0 -37.9 140.7 0.0 18.5 119.8 86.2 0 0.0 0 0.0 0 0.0 0 0.0 8 42
182 A 182 PRO P T T 3 TS+ 0 0 -87.1 1.6 -179.0 66.1 118.5 163.2 0 0.0 184 -2.2 0 0.0 0 0.0 12 42
183 A 183 LEU L S t < TS+ 0 0 -81.5 55.3 179.1 153.8 74.7 111.0 180 -1.5 0 0.0 0 0.0 0 0.0 12 51
184 A 184 LEU L h > T - 0 0 -71.4 177.8 -179.3 -103.1 58.0 98.8 182 -2.2 188 -1.1 0 0.0 0 0.0 9 43
185 A 185 LYS K H H > TS+ 0 0 -74.6 -48.4 179.7 47.3 119.1 19.2 0 0.0 189 -2.2 0 0.0 0 0.0 7 40
186 A 186 LYS K H H > TS+ 0 0 -62.6 -31.1 -179.5 51.3 113.5 31.4 0 0.0 190 -1.0 0 0.0 0 0.0 6 28
187 A 187 GLU E H H 4 TS+ 0 0 -74.2 -36.3 -179.0 44.3 112.5 35.9 0 0.0 0 0.0 0 0.0 0 0.0 11 40
188 A 188 ILE I H H X TS+ 0 0 -78.9 -34.8 179.1 52.4 109.5 36.7 184 -1.1 192 -2.6 0 0.0 0 0.0 12 52
189 A 189 LYS K H H X TS+ 0 0 -70.4 -28.2 179.8 56.0 107.7 35.1 185 -2.2 193 -0.9 0 0.0 0 0.0 10 43
190 A 190 LYS K H H < TS+ 0 0 -76.0 -21.8 177.8 39.3 113.0 49.2 186 -1.0 0 0.0 0 0.0 0 0.0 8 33
191 A 191 PHE F H H 4 TS+ 0 0 -89.4 -53.1 179.7 41.6 120.9 30.7 0 0.0 0 0.0 0 0.0 0 0.0 9 39
192 A 192 LEU L H H < TS- 0 0 -65.3 -15.7 -175.9 -129.6 112.7 46.9 188 -2.6 0 0.0 0 0.0 0 0.0 11 42
193 A 193 GLY G h < T - 0 0 81.3 171.2 179.6 -26.9 59.3 99.9 189 -0.9 0 0.0 0 0.0 0 0.0 7 29
194 A 194 ASP D S S S+ 0 0 -61.7 115.3 179.6 161.9 80.5 114.5 0 0.0 0 0.0 0 0.0 0 0.0 6 28
195 A 195 ALA A - 0 0 -127.9 158.7 179.3 -96.7 48.1 149.8 0 0.0 197 -0.8 0 0.0 0 0.0 10 39
196 A 196 GLU E E E Bg - 173 0 -86.6 110.6 -179.3 -159.6 40.8 137.7 172 -2.4 174 -2.2 0 0.0 0 0.0 9 43
197 A 197 VAL V E E Bg - 174 0 -91.8 125.4 179.9 -120.4 17.9 145.7 195 -0.8 0 0.0 0 0.0 0 0.0 8 51
198 A 198 VAL V E E Bg - 175 0 -66.7 137.3 175.0 -143.9 9.7 113.1 174 -3.4 200 -0.9 0 0.0 176 -0.5 11 51
199 A 199 ASP D h > T - 0 0 -102.7 90.0 -178.7 -177.5 19.9 151.8 0 0.0 203 -2.1 0 0.0 0 0.0 9 50
200 A 200 SER S H H > TS+ 0 0 -58.7 -25.9 -177.6 57.1 77.1 46.4 198 -0.9 204 -1.6 0 0.0 0 0.0 12 56
201 A 201 SER S H H > TS+ 0 0 -77.7 -45.8 178.2 40.1 109.8 26.3 0 0.0 205 -2.4 0 0.0 0 0.0 10 52
202 A 202 GLU E H H > TS+ 0 0 -71.8 -32.7 179.4 54.2 115.6 30.9 0 0.0 206 -2.2 0 0.0 0 0.0 9 43
203 A 203 ALA A H H X TS+ 0 0 -66.6 -42.9 179.4 43.7 112.2 23.5 199 -2.1 207 -2.1 0 0.0 0 0.0 11 47
204 A 204 LEU L H H X TS+ 0 0 -66.0 -57.8 177.9 47.1 115.0 13.4 200 -1.6 208 -0.7 0 0.0 0 0.0 13 56
205 A 205 SER S H H < > TS+ 0 0 -49.4 -44.8 -178.3 46.4 115.4 31.8 201 -2.4 208 -0.7 0 0.0 0 0.0 13 52
206 A 206 LEU L H H < > TS+ 0 0 -65.9 -40.4 -178.9 64.7 103.9 20.9 202 -2.2 209 -1.8 0 0.0 0 0.0 9 41
207 A 207 SER S H H < 3 TS+ 0 0 -57.8 -20.9 179.9 63.4 90.8 57.4 203 -2.1 0 0.0 0 0.0 0 0.0 8 44
208 A 208 LEU L T h X X TS+ 0 0 -89.7 11.2 -176.1 108.4 70.7 75.7 205 -0.7 212 -2.0 204 -0.7 211 -0.6 9 50
209 A 209 HIS H T T 4 < TS+ 0 0 -58.4 -43.9 -178.4 46.6 76.5 21.7 206 -1.8 0 0.0 0 0.0 0 0.0 7 36
210 A 210 ASN N T T 4 3 TS+ 0 0 -72.2 -19.1 -178.8 45.7 115.6 41.2 0 0.0 0 0.0 0 0.0 0 0.0 6 25
211 A 211 PHE F T T 4 < TS+ 0 0 -93.2 -27.7 -179.6 88.4 94.5 38.1 208 -0.6 0 0.0 0 0.0 0 0.0 5 30
212 A 212 ILE I t < T - 0 0 -80.1 121.3 174.0 -159.4 58.6 124.6 208 -2.0 214 -0.8 0 0.0 0 0.0 8 39
213 A 213 LYS K - 0 0 -91.5 111.1 -178.4 -133.6 28.6 156.5 0 0.0 215 -2.6 0 0.0 0 0.0 7 31
214 A 214 ASP D + 0 0 -71.9 75.8 178.5 114.3 64.2 116.0 212 -0.8 0 0.0 0 0.0 0 0.0 9 31
215 A 215 ASP D + 0 0 -141.3 157.1 179.2 75.9 30.8 164.7 213 -2.6 0 0.0 0 0.0 0 0.0 9 28
216 A 216 GLY G S S S- 0 0 140.2 -167.4 -178.1 -63.7 81.2 153.4 0 0.0 0 0.0 0 0.0 0 0.0 10 28
217 A 217 SER S - 0 0 -105.7 15.3 -178.7 -114.6 60.6 77.7 0 0.0 0 0.0 0 0.0 0 0.0 7 21
218 A 218 SER S + 0 0 53.6 38.9 179.4 166.8 58.4 26.7 25 -3.2 0 0.0 0 0.0 0 0.0 10 31
219 A 219 SER S e - 0 0 -88.7 147.1 179.9 -163.0 20.6 127.7 0 0.0 28 -2.5 0 0.0 0 0.0 8 34
220 A 220 LEU L E E Ac - 28 0 -131.1 132.7 -179.6 -179.3 8.3 175.5 0 0.0 0 0.0 0 0.0 0 0.0 8 49
221 A 221 GLU E E E Ac - 29 0 -137.1 123.4 -178.7 -159.0 9.9 167.4 28 -1.5 30 -2.9 0 0.0 0 0.0 8 51
222 A 222 LEU L E E Ach + 30 245 -106.3 131.7 -178.4 174.2 14.1 150.6 244 -0.6 246 -1.9 0 0.0 0 0.0 11 60
223 A 223 PHE F E E Ach + 31 246 -136.4 142.2 179.9 179.6 4.9 171.9 30 -1.4 32 -2.4 0 0.0 0 0.0 12 56
224 A 224 PHE F E E Ach - 32 247 -141.0 146.5 -179.6 -137.3 30.0 162.4 246 -1.8 248 -3.1 0 0.0 0 0.0 14 52
225 A 225 THR T S e S+ 0 0 -85.6 -2.5 177.3 31.1 97.5 56.4 32 -1.6 0 0.0 0 0.0 0 0.0 12 43
226 A 226 ASP D S S S- 0 0 -151.6 123.6 -179.6 -137.2 75.9 157.4 0 0.0 228 -2.3 0 0.0 0 0.0 9 31
227 A 227 LEU L - 0 0 -83.2 62.7 179.9 -164.0 42.9 112.6 0 0.0 0 0.0 0 0.0 0 0.0 8 32
228 A 228 SER S - 0 0 -43.3 162.4 180.0 -88.0 25.2 78.6 226 -2.3 0 0.0 0 0.0 0 0.0 7 29
229 A 229 PRO P S S S+ 0 0 -37.5 -84.4 -178.3 8.5 113.0 26.6 0 0.0 0 0.0 0 0.0 0 0.0 5 22
230 A 230 ASN N S h > > TS+ 0 0 -97.9 20.8 -179.2 111.1 94.8 80.7 0 0.0 234 -1.9 0 0.0 233 -0.8 6 24
231 A 231 LEU L H H > 3 TS+ 0 0 -58.4 -50.3 178.4 56.5 74.2 21.3 0 0.0 235 -1.8 0 0.0 0 0.0 9 39
232 A 232 GLN Q H H > 3 TS+ 0 0 -53.3 -30.3 179.9 43.9 111.0 41.9 0 0.0 236 -0.8 0 0.0 0 0.0 9 32
233 A 233 PHE F H H > < TS+ 0 0 -85.9 -32.6 178.5 59.5 106.9 37.7 230 -0.8 237 -1.6 0 0.0 0 0.0 7 24
234 A 234 LEU L H H X TS+ 0 0 -62.1 -34.7 -179.9 53.1 104.0 31.7 230 -1.9 238 -1.5 0 0.0 0 0.0 9 30
235 A 235 ILE I H H X >TS+ 0 0 -67.8 -45.5 178.5 51.7 105.3 25.9 231 -1.8 239 -2.5 0 0.0 240 -0.5 14 38
236 A 236 LYS K H H X 5TS+ 0 0 -62.0 -32.1 179.8 46.6 113.9 34.5 232 -0.8 240 -0.6 0 0.0 0 0.0 11 24
237 A 237 LEU L H H < 5TS+ 0 0 -84.2 -26.6 -178.8 39.2 117.3 39.3 233 -1.6 0 0.0 0 0.0 0 0.0 8 21
238 A 238 ILE I H H < 5TS+ 0 0 -89.2 -43.8 -179.9 34.2 124.9 24.5 234 -1.5 0 0.0 0 0.0 0 0.0 9 31
239 A 239 LEU L H H < 5TS- 0 0 -83.0 -21.5 178.5 -120.7 106.9 48.2 235 -2.5 0 0.0 0 0.0 0 0.0 10 32
240 A 240 GLY G S h < T - 224 0 -83.4 131.2 179.3 -104.9 45.5 140.6 0 0.0 250 -1.4 0 0.0 0 0.0 10 34
248 A 248 ALA A T e 3 TS+ 0 0 -64.5 115.1 -178.5 22.9 110.7 119.6 224 -3.1 0 0.0 0 0.0 0 0.0 10 40
249 A 249 GLU E T T 3 TS+ 0 0 96.6 32.6 177.8 116.3 93.3 48.3 0 0.0 0 0.0 0 0.0 0 0.0 6 30
250 A 250 GLY G S t < TS- 0 0 -89.0 -113.0 178.3 -20.9 100.2 54.0 247 -1.4 0 0.0 0 0.0 0 0.0 6 18
251 A 251 VAL V 0 0 -63.3 -34.7 179.4 999.9 999.9 27.2 0 0.0 0 0.0 0 0.0 0 0.0 3 16
252 A 252 PHE F 0 0 78.4 999.9 999.9 999.9 999.9 132.1 0 0.0 0 0.0 0 0.0 0 0.0 4 23
1b74A.pdb
1B74 ISOMERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEESSSTHHHHHHHHHHHSSS EEEEEE GGG GGGS HHHHHHHHHHHHHHHHTTT SEEEE HHHHHHHHHHHHHHSSS EEESHHHHHHHH Kabs/Sand
chirality ----+---+++++++++++++-++-------+++++++++--+++++++++++++++++-+-+----+-++++++++++++++-+-----+++++++++ chirality
bends SSSSSSSSSSSSSSSSSS SS SSS SSSSSSSSSSSSSSSSSS S SSSSSSSSSSSSSSSSS SSSSSSSSS bends
turns TTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTT TTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >>33<<>33< >>3<<>>3<<>33< >>3<< >33< >33< 3-turns
bridge-2 bbbb ccccc ddd bridge-2
bridge-1 aaaaaa aaaaaa bbbb ddd bridge-1
sheets AAAAAA AAAAAA AAAA AAA sheets
4-turns >>>>XXXXX<<<< >444<>>>>XXXXXXXXXX<<<< >>>>X<>X<<<< >>>>XXXXX 4-turns
summary eEEEEEESSthHHHHHHHHHHHhSS EEEEEEeGGGggGGGghHHHHHHHHHHHHHHHHhTTtSEEEEehHHHHHHHHHHHHHHhSSeEEEhHHHHHHHH summary
sequence MKIGIFDSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRYSLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEA sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHH SSSEEEEEE HHHHHH HHHHHHHTTS EEEEEE TTT TTTSSSTTHHHHHHHHTTTTTTT SEEEE TTS HHHHHHHH S EEE H Kabs/Sand
chirality +++-+-++---+--+++++-+++++++++-+---++----+++++--++++-+++++++++++++++-++++---+--+-+++-+++++++--+-----+ chirality
bends SSS SSS SSSSSS SSSSSSSSSS SSS SSSSSSSSSSSSSSSSSSSSSSS S SSS SSSSSSSS S S bends
turns TTTT TTTTTTTTTTTTTTTTTT TTTTTTTTTT TTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTT TT turns
5-turns 5-turns
3-turns >33X>3<< >33< >33< >3><3< >3><3X3><3< >33< 3-turns
bridge-2 ffff ggg bridge-2
bridge-1 eeeeee eeeeee ffff ggg bridge-1
sheets BBBBBB BBBBBB BBBB BBB sheets
4-turns <<<< >>>><<>>X<<<< >444<>444< >4>><>XX4<<44< >>>4XX<4<< >> 4-turns
summary HHHhSSeEEEEEEhHHHHHHhHHHHHHHhTt EEEEEEe tTTTttTTTtStThHHHHHHHHhTTTTTTteEEEEe tTTthHHHHHHHHhS EEEhH summary
sequence LKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFAPLAEEGLLEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDAEVVDS sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHHTTTT S EEEEESS SSHHHHHHHHHSS EEETTS Kabs/Sand
chirality +++++++++++--++--+---++-+---++++++++++-+-------++- chirality
bends SSSSSSSSSSS S SS SSSSSSSSSSSSS SSS bends
turns TTTTTTTTTTTT TTTTTTTTTTT TTTT turns
5-turns >5555< 5-turns
3-turns >>3X<3< >33< >33< 3-turns
bridge-2 hhh bridge-2
bridge-1 ccccc hhh bridge-1
sheets AAAAA AAA sheets
4-turns >>XX<<>>>XXX<<<< 4-turns
summary HHHHHHHhTTTt S eEEEEEeS ShHHHHHHHHHhS eEEEeTt summary
sequence SEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEGVF sequence
210 220 230 240 250