Secondary structure calculation program - copyright by David Keith Smith, 1989
1jtgB.pdb
1JTG HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 165
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 B 1 ALA A 0 0 999.9 19.6 -179.7 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 3 19
2 B 2 GLY G - 0 0 87.3 156.1 179.9 -74.0 999.9 84.8 0 0.0 0 0.0 0 0.0 0 0.0 4 25
3 B 3 VAL V - 0 0 -74.2 -177.9 178.1 -64.5 69.4 92.4 0 0.0 0 0.0 0 0.0 0 0.0 10 39
4 B 4 MET M - 0 0 -68.2 141.3 179.8 -174.2 65.0 120.2 43 -2.1 0 0.0 0 0.0 0 0.0 16 46
5 B 5 THR T h > T - 0 0 -135.1 167.4 177.2 -109.5 40.9 151.7 0 0.0 9 -2.2 0 0.0 0 0.0 9 44
6 B 6 GLY G H H > TS+ 0 0 -63.0 -34.8 179.4 56.6 118.5 30.7 75 -0.6 10 -2.2 0 0.0 0 0.0 8 45
7 B 7 ALA A H H > TS+ 0 0 -64.1 -41.1 179.4 46.0 108.3 23.9 0 0.0 11 -1.4 0 0.0 0 0.0 6 36
8 B 8 LYS K H H > TS+ 0 0 -66.5 -40.3 -179.8 55.7 109.6 23.5 0 0.0 12 -1.5 0 0.0 0 0.0 10 44
9 B 9 PHE F H H < TS+ 0 0 -56.2 -43.6 -179.0 48.5 108.1 26.5 5 -2.2 0 0.0 0 0.0 0 0.0 11 53
10 B 10 THR T H H < TS+ 0 0 -69.0 -30.1 -179.6 56.8 106.4 35.9 6 -2.2 0 0.0 0 0.0 0 0.0 7 40
11 B 11 GLN Q H H < TS+ 0 0 -72.2 -30.6 179.9 88.1 88.7 35.9 7 -1.4 0 0.0 0 0.0 0 0.0 7 33
12 B 12 ILE I h < T - 0 0 -73.9 133.5 -176.0 -159.9 67.5 122.7 8 -1.5 0 0.0 0 0.0 0 0.0 9 46
13 B 13 GLN Q t > T - 0 0 -117.4 153.3 175.4 -97.5 25.4 144.6 0 0.0 16 -1.8 0 0.0 0 0.0 7 42
14 B 14 PHE F T T 3 TS+ 0 0 -62.1 144.1 -178.9 35.4 111.9 114.1 0 0.0 0 0.0 0 0.0 0 0.0 9 45
15 B 15 GLY G T T 3 TS+ 0 0 92.7 -12.1 178.6 131.1 85.1 73.9 67 -2.4 0 0.0 0 0.0 0 0.0 8 38
16 B 16 MET M t < T - 0 0 -72.4 155.5 178.5 -117.6 56.4 111.9 13 -1.8 67 -2.0 0 0.0 0 0.0 10 39
17 B 17 THR T B h > A T - 66 0 -85.4 170.7 178.2 -100.5 28.3 113.3 0 0.0 21 -2.0 0 0.0 0 0.0 11 37
18 B 18 ARG R H H > TS+ 0 0 -57.5 -42.5 -177.4 51.8 122.9 25.0 65 -0.5 22 -2.6 0 0.0 0 0.0 12 46
19 B 19 GLN Q H H > TS+ 0 0 -65.5 -38.0 178.5 51.3 107.5 27.2 0 0.0 23 -2.6 0 0.0 0 0.0 7 37
20 B 20 GLN Q H H > TS+ 0 0 -63.0 -40.1 178.8 48.7 111.2 28.5 0 0.0 24 -1.5 0 0.0 0 0.0 8 35
21 B 21 VAL V H H X TS+ 0 0 -64.0 -49.1 179.6 47.0 113.1 19.5 17 -2.0 25 -3.1 0 0.0 0 0.0 10 52
22 B 22 LEU L H H X TS+ 0 0 -60.9 -41.4 -179.9 54.1 109.2 27.4 18 -2.6 26 -2.5 0 0.0 0 0.0 10 48
23 B 23 ASP D H H < TS+ 0 0 -64.4 -33.6 177.5 39.2 115.9 32.6 19 -2.6 0 0.0 0 0.0 0 0.0 8 34
24 B 24 ILE I H H < TS+ 0 0 -80.2 -47.8 -177.8 41.7 120.9 22.1 20 -1.5 0 0.0 0 0.0 0 0.0 9 40
25 B 25 ALA A H H < TS- 0 0 -69.6 -31.8 -176.7 -109.6 113.1 35.9 21 -3.1 0 0.0 0 0.0 0 0.0 14 46
26 B 26 GLY G h < > T - 0 0 97.3 106.6 -178.8 -123.4 17.5 54.9 22 -2.5 29 -2.1 0 0.0 0 0.0 12 35
27 B 27 ALA A G T > TS+ 0 0 -50.9 -34.9 -179.7 66.7 106.8 36.3 0 0.0 30 -1.5 0 0.0 0 0.0 8 34
28 B 28 GLU E G T 3 TS+ 0 0 -61.6 -21.2 -179.6 52.0 99.5 44.6 0 0.0 0 0.0 0 0.0 0 0.0 4 27
29 B 29 ASN N G e < TS+ 0 0 -90.1 -10.5 -173.5 75.1 103.5 53.8 26 -2.1 43 -3.0 0 0.0 0 0.0 11 38
30 B 30 CYS C E E AA < T - 42 0 -113.2 157.7 176.5 -178.0 49.2 133.6 27 -1.5 0 0.0 0 0.0 0 0.0 12 45
31 B 31 GLU E E E AA - 41 0 -140.6 161.5 177.2 -170.7 3.5 161.5 41 -2.3 41 -2.8 0 0.0 0 0.0 8 35
32 B 32 THR T + 0 0 -143.7 170.2 -178.9 33.8 50.8 154.0 0 0.0 0 0.0 0 0.0 0 0.0 10 35
33 B 33 GLY G S g > TS+ 0 0 75.2 -172.4 179.9 65.9 83.9 99.9 37 -2.6 36 -2.2 0 0.0 0 0.0 9 22
34 B 34 GLY G G G > TS- 0 0 60.4 -132.4 -178.6 -2.8 122.9 110.9 0 0.0 37 -1.5 0 0.0 0 0.0 5 14
35 B 35 SER S G G 3 TS+ 0 0 -67.1 -12.2 -177.4 55.3 138.2 53.2 0 0.0 0 0.0 0 0.0 0 0.0 4 15
36 B 36 PHE F G G X TS- 0 0 -103.7 2.0 179.3 -159.5 86.0 67.0 33 -2.2 39 -2.4 0 0.0 0 0.0 9 25
37 B 37 GLY G T g < TS- 0 0 56.4 -131.8 -178.5 -20.4 70.3 107.8 34 -1.5 33 -2.6 0 0.0 0 0.0 7 24
38 B 38 ASP D T T 3 TS+ 0 0 -94.6 10.4 176.6 105.7 112.2 72.2 0 0.0 0 0.0 0 0.0 0 0.0 10 33
39 B 39 SER S S t < TS- 0 0 -80.8 165.9 178.5 -124.3 71.1 113.1 36 -2.4 41 -0.5 0 0.0 0 0.0 11 47
40 B 40 ILE I E E A B - 0 56 -114.9 124.3 -176.6 -166.4 24.2 166.2 56 -2.7 56 -3.2 0 0.0 42 -0.5 13 54
41 B 41 HIS H E E AAB - 31 55 -114.3 124.6 -176.3 -168.1 4.1 161.8 31 -2.8 31 -2.3 39 -0.5 0 0.0 12 53
42 B 42 CYS C E E AAB - 30 54 -122.7 130.3 -176.0 -140.5 10.4 160.6 54 -3.2 54 -2.1 40 -0.5 0 0.0 12 57
43 B 43 ARG R E E A B - 0 53 -94.7 141.9 176.9 -176.8 15.6 129.3 29 -3.0 4 -2.1 0 0.0 0 0.0 12 47
44 B 44 GLY G E E A * - 0 0 -102.3 -142.2 -179.7 -28.4 54.4 86.6 52 -3.3 0 0.0 0 0.0 0 0.0 13 46
45 B 45 HIS H E E A * S- 0 0 -74.3 159.9 178.6 -83.6 78.3 106.4 0 0.0 52 -2.6 0 0.0 0 0.0 10 37
46 B 46 ALA A E E A B + 0 51 -61.4 145.2 -179.4 175.2 52.1 107.4 0 0.0 0 0.0 0 0.0 0 0.0 9 26
47 B 47 ALA A E E A B> T - 0 50 -156.4 127.1 -179.9 -36.8 52.0 158.5 50 -2.1 50 -2.7 0 0.0 0 0.0 10 27
48 B 48 GLY G T T 3 TS- 0 0 57.5 -130.9 178.8 -28.1 123.0 109.7 140 -2.5 0 0.0 0 0.0 0 0.0 8 21
49 B 49 ASP D T T 3 TS+ 0 0 -101.9 16.6 178.5 21.7 142.5 79.3 0 0.0 0 0.0 0 0.0 0 0.0 5 18
50 B 50 TYR Y E E AB < TS- 47 0 -144.1 -128.1 -179.9 -87.6 93.5 106.8 47 -2.7 47 -2.1 0 0.0 0 0.0 6 26
51 B 51 TYR Y E E AB - 46 0 -151.8 166.1 172.2 -94.4 32.8 164.3 0 0.0 0 0.0 0 0.0 0 0.0 11 33
52 B 52 ALA A E E A* + 0 0 -74.2 152.3 -177.8 162.9 63.4 122.8 45 -2.6 44 -3.3 0 0.0 0 0.0 15 46
53 B 53 TYR Y E E ABC - 43 73 -164.7 170.6 174.3 -136.3 38.5 171.7 73 -2.1 73 -2.1 0 0.0 0 0.0 14 56
54 B 54 ALA A E E ABC - 42 72 -133.7 148.1 175.9 -159.4 13.8 165.8 42 -2.1 42 -3.2 0 0.0 0 0.0 15 62
55 B 55 THR T E E ABC - 41 71 -129.4 130.9 179.2 -160.2 5.5 179.4 71 -2.3 71 -2.0 0 0.0 0 0.0 12 62
56 B 56 PHE F E E ABC - 40 70 -114.8 126.1 178.4 -157.7 5.8 163.5 40 -3.2 40 -2.7 0 0.0 0 0.0 12 68
57 B 57 GLY G E E A C - 0 69 -100.0 154.3 -177.8 -151.0 9.0 136.4 69 -1.8 68 -2.1 0 0.0 69 -1.3 11 55
58 B 58 PHE F E E A C - 0 67 -128.2 157.6 -178.6 -116.6 27.7 152.1 0 0.0 0 0.0 0 0.0 0 0.0 12 45
59 B 59 THR T S e S- 0 0 -61.7 -27.0 178.1 -13.7 96.1 41.1 66 -2.2 0 0.0 0 0.0 0 0.0 9 36
60 B 60 SER S S S S- 0 0 -161.3 -179.3 179.9 -93.5 72.6 160.9 0 0.0 0 0.0 0 0.0 0 0.0 7 32
61 B 61 ALA A S S S+ 0 0 -81.8 -9.3 -179.4 120.2 81.3 55.4 0 0.0 0 0.0 0 0.0 0 0.0 7 26
62 B 62 ALA A S t > TS- 0 0 -57.7 150.4 -180.0 -119.6 76.1 97.6 0 0.0 65 -1.9 0 0.0 0 0.0 5 25
63 B 63 ALA A T T 3 TS+ 0 0 -63.7 -18.3 -179.1 44.8 116.8 44.7 0 0.0 0 0.0 0 0.0 0 0.0 7 26
64 B 64 ASP D T T 3 TS+ 0 0 -113.5 22.3 179.7 131.5 83.6 84.1 0 0.0 0 0.0 0 0.0 0 0.0 6 25
65 B 65 ALA A t < T - 0 0 -67.8 167.6 -177.2 -120.6 53.0 102.9 62 -1.9 18 -0.5 0 0.0 0 0.0 11 33
66 B 66 LYS K B e A - 17 0 -117.7 152.2 178.8 -100.4 20.7 148.3 0 0.0 59 -2.2 0 0.0 0 0.0 12 36
67 B 67 VAL V E E AC + 58 0 -68.0 121.2 176.6 160.4 44.4 119.8 16 -2.0 15 -2.4 0 0.0 0 0.0 15 52
68 B 68 ASP D E E A* + 0 0 -121.3 2.3 -178.6 42.8 63.2 70.5 57 -2.1 116 -2.6 0 0.0 0 0.0 15 46
69 B 69 SER S E E ACD - 57 115 -150.4 137.3 176.1 -173.4 55.6 173.2 57 -1.3 57 -1.8 0 0.0 0 0.0 13 55
70 B 70 LYS K E E ACD + 56 114 -132.7 128.8 179.4 169.6 13.6 174.3 114 -2.3 114 -1.8 0 0.0 0 0.0 13 62
71 B 71 SER S E E ACD + 55 113 -137.5 147.7 177.5 169.1 1.5 168.8 55 -2.0 55 -2.3 0 0.0 0 0.0 11 55
72 B 72 GLN Q E E AC - 54 0 -155.7 148.6 170.2 -160.3 19.0 173.4 112 -2.3 0 0.0 0 0.0 0 0.0 13 60
73 B 73 GLU E E E AC S- 53 0 -129.9 132.6 175.6 -6.1 80.1 174.5 53 -2.1 53 -2.1 0 0.0 0 0.0 9 56
74 B 74 LYS K S S S+ 0 0 65.3 21.2 175.5 98.8 100.8 51.5 0 0.0 0 0.0 0 0.0 0 0.0 10 55
75 B 75 LEU L S S S+ 0 0 -100.9 -30.6 -179.1 53.8 78.3 44.9 0 0.0 6 -0.6 0 0.0 0 0.0 14 53
76 B 76 LEU L S S S- 0 0 -109.3 133.4 178.8 -151.0 71.3 153.6 0 0.0 0 0.0 0 0.0 0 0.0 8 50
77 B 77 ALA A - 0 0 -101.4 143.3 179.4 -109.5 26.8 143.0 0 0.0 0 0.0 0 0.0 0 0.0 8 49
78 B 78 PRO P - 0 0 -66.4 148.4 -177.2 -137.1 23.6 113.6 0 0.0 0 0.0 0 0.0 0 0.0 12 41
79 B 79 SER S S S S- 0 0 -77.0 -35.2 -179.4 -1.1 88.3 30.3 0 0.0 0 0.0 0 0.0 0 0.0 7 31
80 B 80 ALA A B B B S- 107 0 -157.1 78.3 -179.3 -157.5 75.7 123.0 107 -2.4 107 -0.6 0 0.0 0 0.0 9 29
81 B 81 PRO P + 0 0 -66.7 118.8 -179.1 150.8 30.2 117.5 0 0.0 0 0.0 0 0.0 0 0.0 14 43
82 B 82 THR T + 0 0 -132.4 13.0 179.9 137.1 22.6 80.0 0 0.0 0 0.0 0 0.0 0 0.0 11 39
83 B 83 LEU L B B c + 133 0 -64.6 145.2 178.5 173.0 24.5 110.4 132 -1.4 134 -0.6 0 0.0 0 0.0 13 48
84 B 84 THR T h > T - 0 0 -144.2 165.7 178.8 -103.1 47.9 155.0 0 0.0 88 -2.3 0 0.0 0 0.0 10 43
85 B 85 LEU L H H > TS+ 0 0 -61.3 -36.1 -179.5 57.7 120.4 31.3 165 -2.5 89 -2.2 0 0.0 0 0.0 8 35
86 B 86 ALA A H H > TS+ 0 0 -59.6 -48.2 -179.4 43.1 109.3 20.0 0 0.0 90 -0.7 0 0.0 0 0.0 7 32
87 B 87 LYS K H H > > TS+ 0 0 -66.1 -39.3 179.0 56.3 110.7 27.9 0 0.0 90 -0.9 0 0.0 91 -0.8 10 40
88 B 88 PHE F H H < > TS+ 0 0 -59.6 -40.5 -178.5 53.6 104.1 24.4 84 -2.3 91 -1.0 0 0.0 0 0.0 12 46
89 B 89 ASN N H H < 3 TS+ 0 0 -69.8 -16.0 179.9 58.0 102.9 45.0 85 -2.2 0 0.0 0 0.0 0 0.0 7 37
90 B 90 GLN Q H H < < TS+ 0 0 -87.1 -15.9 178.9 99.5 83.2 48.7 87 -0.9 0 0.0 86 -0.7 0 0.0 7 32
91 B 91 VAL V h < < T - 0 0 -71.1 134.8 179.5 -165.2 59.6 120.5 88 -1.0 0 0.0 87 -0.8 0 0.0 10 41
92 B 92 THR T t > T - 0 0 -128.7 147.2 178.3 -101.8 26.1 163.7 0 0.0 95 -1.7 0 0.0 0 0.0 7 32
93 B 93 VAL V T T 3 TS+ 0 0 -59.5 136.5 -178.4 40.1 108.6 110.0 0 0.0 0 0.0 0 0.0 0 0.0 9 31
94 B 94 GLY G T T 3 TS+ 0 0 103.2 -10.9 177.9 130.8 83.6 74.3 156 -2.1 0 0.0 0 0.0 0 0.0 7 26
95 B 95 MET M t < T - 0 0 -73.4 148.5 176.5 -120.3 58.3 117.8 92 -1.7 156 -3.3 0 0.0 0 0.0 11 31
96 B 96 THR T B h > D T - 155 0 -80.2 166.9 -179.9 -102.6 30.5 113.6 0 0.0 100 -2.6 0 0.0 0 0.0 9 32
97 B 97 ARG R H H > TS+ 0 0 -58.1 -38.5 -179.5 54.3 123.8 27.9 154 -1.2 101 -2.5 0 0.0 0 0.0 10 42
98 B 98 ALA A H H > TS+ 0 0 -64.8 -40.6 179.5 47.0 108.3 26.3 0 0.0 102 -1.9 0 0.0 0 0.0 7 31
99 B 99 GLN Q H H > TS+ 0 0 -66.9 -41.3 179.6 52.7 111.4 24.7 0 0.0 103 -1.3 0 0.0 0 0.0 8 32
100 B 100 VAL V H H X > TS+ 0 0 -59.3 -47.8 -178.8 46.3 110.4 19.3 96 -2.6 104 -2.7 0 0.0 103 -0.6 11 50
101 B 101 LEU L H H X 3 TS+ 0 0 -66.2 -32.1 178.3 55.7 108.1 32.3 97 -2.5 105 -1.7 0 0.0 0 0.0 9 48
102 B 102 ALA A H H < 3 TS+ 0 0 -68.2 -25.2 -179.1 43.4 114.4 36.9 98 -1.9 0 0.0 0 0.0 0 0.0 8 30
103 B 103 THR T H H < < TS+ 0 0 -86.4 -45.8 -178.5 30.8 123.1 26.6 99 -1.3 0 0.0 100 -0.6 0 0.0 10 37
104 B 104 VAL V H H < TS- 0 0 -93.2 -6.8 -179.4 -85.8 122.5 56.9 100 -2.7 0 0.0 0 0.0 0 0.0 13 50
105 B 105 GLY G h < > T - 0 0 106.9 127.8 -178.0 -106.6 27.6 75.0 101 -1.7 108 -1.8 0 0.0 0 0.0 12 39
106 B 106 GLN Q T T 3 TS+ 0 0 -56.5 -28.4 -179.2 35.9 118.2 43.4 0 0.0 0 0.0 0 0.0 0 0.0 8 33
107 B 107 GLY G B B B 3 TS+ 80 0 -116.1 24.0 -179.7 91.8 90.8 83.9 80 -0.6 80 -2.4 0 0.0 0 0.0 9 35
108 B 108 SER S S e < TS+ 0 0 -90.7 -12.2 -175.2 62.6 80.1 50.3 105 -1.8 132 -2.5 0 0.0 0 0.0 15 50
109 B 109 CYS C E E A E - 0 131 -123.3 157.2 175.3 -172.5 49.9 144.0 0 0.0 0 0.0 0 0.0 0 0.0 13 59
110 B 110 THR T E E A E - 0 130 -129.3 164.6 178.4 -93.9 42.5 151.0 130 -2.7 130 -2.4 0 0.0 112 -0.7 10 54
111 B 111 THR T E E A E + 0 129 -86.7 121.8 177.3 177.0 36.7 137.7 0 0.0 0 0.0 0 0.0 0 0.0 11 53
112 B 112 TRP W E E A * S- 0 0 -82.9 -55.2 -178.2 -3.4 70.2 22.4 128 -2.4 72 -2.3 110 -0.7 0 0.0 11 47
113 B 113 SER S E E ADE - 71 128 -142.7 144.6 178.6 -178.3 56.2 175.1 128 -1.5 128 -2.9 0 0.0 0 0.0 12 49
114 B 114 GLU E E E ADE + 70 127 -144.4 122.5 -176.1 176.6 14.4 164.5 70 -1.8 70 -2.3 0 0.0 0 0.0 12 51
115 B 115 TYR Y E E ADE - 69 126 -136.3 139.3 179.2 -156.3 24.5 173.0 126 -2.5 126 -2.4 0 0.0 0 0.0 10 43
116 B 116 TYR Y e > T - 0 0 -113.0 93.2 -179.1 -175.1 9.7 150.7 68 -2.6 119 -1.7 0 0.0 0 0.0 14 37
117 B 117 PRO P T T 3 TS+ 0 0 -62.0 -19.4 -179.3 39.6 88.3 45.0 0 0.0 0 0.0 0 0.0 0 0.0 9 31
118 B 118 ALA A T T > TS- 0 0 -117.3 19.5 178.7 -160.3 99.1 83.4 0 0.0 121 -2.2 0 0.0 0 0.0 9 26
119 B 119 TYR Y T T < TS+ 0 0 -40.0 137.1 0.6 33.7 75.9 95.5 116 -1.7 0 0.0 0 0.0 0 0.0 8 30
120 B 120 PRO P T T 3 TS+ 0 0 -73.7 -6.1 178.0 70.1 116.0 173.7 0 0.0 0 0.0 0 0.0 0 0.0 7 26
121 B 121 SER S S t < TS- 0 0 -69.9 147.5 179.0 -146.3 72.4 116.3 118 -2.2 0 0.0 0 0.0 0 0.0 6 21
122 B 122 THR T t > T + 0 0 -94.6 1.2 179.7 121.0 60.0 65.0 0 0.0 125 -1.5 0 0.0 0 0.0 8 26
123 B 123 ALA A T T 3 TS+ 0 0 -68.2 134.3 178.4 17.7 76.3 116.6 0 0.0 0 0.0 0 0.0 0 0.0 8 20
124 B 124 GLY G T T 3 TS+ 0 0 85.6 7.0 179.7 171.1 82.5 58.2 0 0.0 0 0.0 0 0.0 0 0.0 9 25
125 B 125 VAL V e < T - 0 0 -52.1 131.2 178.2 -152.6 19.5 102.5 122 -1.5 153 -2.4 0 0.0 0 0.0 13 36
126 B 126 THR T E E AEF - 115 152 -110.3 138.4 -176.9 -174.6 13.6 157.3 115 -2.4 115 -2.5 0 0.0 0 0.0 14 40
127 B 127 LEU L E E AEF - 114 151 -137.7 129.6 176.4 -167.3 11.0 175.5 151 -2.3 151 -2.9 0 0.0 0 0.0 13 49
128 B 128 SER S E E AEF - 113 150 -114.5 131.5 177.2 -162.5 10.2 165.6 113 -2.9 112 -2.4 0 0.0 113 -1.5 12 48
129 B 129 LEU L E E AEF - 111 149 -112.2 142.8 174.2 -150.6 9.1 155.5 149 -3.3 149 -2.3 0 0.0 131 -0.5 12 62
130 B 130 SER S E E AEF - 110 148 -108.6 125.7 -178.3 -170.8 22.6 164.3 110 -2.4 110 -2.7 0 0.0 0 0.0 12 63
131 B 131 CYS C E E AEF - 109 147 -121.2 151.7 -173.9 -159.6 2.1 154.8 147 -2.8 147 -2.3 129 -0.5 0 0.0 14 65
132 B 132 PHE F E E A F - 0 146 -134.9 153.7 176.5 -128.3 14.7 158.0 108 -2.5 83 -1.4 0 0.0 0 0.0 16 56
133 B 133 ASP D B e > c > T - 83 0 -87.1 -179.2 -174.8 -73.6 57.8 104.9 145 -2.1 136 -1.1 0 0.0 137 -0.6 15 46
134 B 134 VAL V T T 4 3 TS+ 0 0 -47.3 -38.7 -179.9 12.5 130.9 35.3 83 -0.6 0 0.0 0 0.0 0 0.0 9 37
135 B 135 ASP D T T 4 3 TS+ 0 0 -123.3 14.9 -176.5 101.9 101.5 77.4 0 0.0 0 0.0 0 0.0 0 0.0 8 33
136 B 136 GLY G T T 4 < T + 0 0 -73.9 -26.3 -178.3 88.2 56.4 42.6 133 -1.1 144 -1.9 0 0.0 0 0.0 10 42
137 B 137 TYR Y t < T + 0 0 -79.1 138.4 177.7 171.8 47.4 122.5 133 -0.6 0 0.0 0 0.0 0 0.0 14 45
138 B 138 SER S - 0 0 -143.9 125.3 179.3 -167.7 20.7 164.9 0 0.0 0 0.0 0 0.0 0 0.0 9 43
139 B 139 SER S S S S+ 0 0 -91.9 -2.9 -179.2 28.7 93.0 57.2 0 0.0 0 0.0 0 0.0 0 0.0 10 44
140 B 140 THR T S S S+ 0 0 -129.1 -13.4 -179.3 24.6 124.7 58.9 0 0.0 48 -2.5 0 0.0 0 0.0 11 30
141 B 141 GLY G S S S- 0 0 -124.3 -135.5 179.5 -49.8 99.1 94.5 0 0.0 0 0.0 0 0.0 0 0.0 7 26
142 B 142 PHE F - 0 0 -112.3 145.5 178.7 -104.5 55.8 150.4 0 0.0 0 0.0 0 0.0 0 0.0 8 31
143 B 143 TYR Y - 0 0 -62.2 155.6 178.8 -159.2 20.2 105.9 0 0.0 0 0.0 0 0.0 0 0.0 8 42
144 B 144 ARG R S S S+ 0 0 -135.1 62.1 179.6 3.2 79.8 121.9 136 -1.9 0 0.0 0 0.0 0 0.0 12 33
145 B 145 GLY G S e S+ 0 0 120.9 91.3 -177.6 145.7 84.8 60.7 0 0.0 133 -2.1 0 0.0 0 0.0 14 41
146 B 146 SER S E E AFG - 132 162 -148.0 166.6 179.7 -157.3 26.4 162.4 162 -2.3 162 -2.8 0 0.0 0 0.0 15 51
147 B 147 ALA A E E AFG - 131 161 -148.2 154.6 178.3 -142.2 12.0 171.8 131 -2.3 131 -2.8 0 0.0 0 0.0 13 59
148 B 148 HIS H E E AFG - 130 160 -117.8 122.4 179.0 -178.1 19.8 170.2 160 -2.7 160 -1.7 0 0.0 0 0.0 11 56
149 B 149 LEU L E E AFG - 129 159 -122.7 128.3 -179.0 -166.2 7.8 171.8 129 -2.3 129 -3.3 0 0.0 0 0.0 13 56
150 B 150 TRP W E E AFG - 128 158 -124.2 146.9 -173.8 -175.2 5.6 157.8 158 -1.8 157 -3.2 0 0.0 158 -1.5 12 45
151 B 151 PHE F E E AFG - 127 156 -133.2 156.4 173.3 -155.2 17.0 154.0 127 -2.9 127 -2.3 0 0.0 0 0.0 13 43
152 B 152 THR T E E AFG> TS- 126 155 -132.6 131.2 -179.4 -5.8 88.6 175.7 155 -2.0 155 -2.0 0 0.0 0 0.0 11 36
153 B 153 ASP D T e 3 TS- 0 0 51.1 38.6 176.7 -57.3 131.9 32.4 125 -2.4 0 0.0 0 0.0 0 0.0 8 32
154 B 154 GLY G T T 3 TS+ 0 0 75.1 10.3 -179.1 113.0 112.9 58.2 0 0.0 97 -1.2 0 0.0 0 0.0 10 34
155 B 155 VAL V E E AGD< TS- 152 96 -119.5 133.6 -178.3 -109.3 72.6 161.4 152 -2.0 152 -2.0 0 0.0 0 0.0 11 32
156 B 156 LEU L E E AG + 151 0 -63.2 128.8 179.1 173.8 34.7 111.0 95 -3.3 94 -2.1 0 0.0 0 0.0 16 40
157 B 157 GLN Q E E A* - 0 0 -107.4 -23.8 179.8 -18.3 61.3 50.9 150 -3.2 0 0.0 0 0.0 0 0.0 10 29
158 B 158 GLY G E E AG - 150 0 -171.5 171.9 180.0 -153.3 50.5 172.4 150 -1.5 150 -1.8 0 0.0 0 0.0 8 32
159 B 159 LYS K E E AG - 149 0 -155.8 153.5 176.9 -178.7 6.9 171.1 0 0.0 0 0.0 0 0.0 0 0.0 10 47
160 B 160 ARG R E E AG - 148 0 -151.8 146.9 179.4 -163.3 9.8 169.4 148 -1.7 148 -2.7 0 0.0 0 0.0 7 38
161 B 161 GLN Q E E AG - 147 0 -135.9 160.4 177.9 -155.9 8.6 161.7 0 0.0 0 0.0 0 0.0 0 0.0 10 37
162 B 162 TRP W E E AG S- 146 0 -136.8 125.8 175.6 -16.6 73.1 171.1 146 -2.8 146 -2.3 0 0.0 0 0.0 8 31
163 B 163 ASP D S S S+ 0 0 58.8 25.5 177.3 155.7 79.3 46.4 0 0.0 0 0.0 0 0.0 0 0.0 7 29
164 B 164 LEU L 0 0 -78.4 150.3 178.9 999.9 999.9 122.8 0 0.0 0 0.0 0 0.0 0 0.0 11 35
165 B 165 VAL V 0 0 -125.3 999.9 999.9 999.9 999.9 157.6 0 0.0 85 -2.5 0 0.0 0 0.0 6 27
1jtgB.pdb
1JTG HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand HHHHHH TT BHHHHHHHH GGGEE SGGGTTSEEEEEEEETTEEEEEEEEESSSSTT BEEEEEEESSS SB B HHHHHH TT BHHHH Kabs/Sand
chirality ----++++++--++--+++++++--+++--++-+--+-------+--+--+--------+-++--++-++--++-----+++-++++++--++--++++ chirality
bends SSSSSS SS SSSSSSSS SSS SSSSSSS S SSS SSSSSS SSSS SS SSSSSS SS SSSS bends
turns TTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTT TTTT TTTT TTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >>3<< >>3X<3< >33< >33< >>3<<>33< > 3-turns
bridge-2 BBBB**BB CCCCCC DDD bridge-2
bridge-1 A AA AA BB*BBBB AC*CCCCC B c D bridge-1
sheets AA AAAAAAAA AAAAAAAAA AAAAAAA sheets
4-turns >>>><<<< >>>>XX<<<< >>>><<<< >>>>X 4-turns
summary hHHHHHHhtTTthHHHHHHHHhTTeEE gGGGgTtEEEEEEEETTEEEEEEEEEeSStTTteEEEEEEESSS SB BhHHHHHHhtTTthHHHH summary
sequence AGVMTGAKFTQIQFGMTRQQVLDIAGAENCETGGSFGDSIHCRGHAAGDYYAYATFGFTSAAADAKVDSKSQEKLLAPSAPTLTLAKFNQVTVGMTRAQV sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHH TBSEEEEEEE TTTTS TT EEEEEEEBTTT SSS SSEEEEEEETTEEEEEEEES Kabs/Sand
chirality +++--+++--+--+--+-++-+++---------++++-++---++--------+-+------+ chirality
bends SSSS SSS S SSSSS SS SS SSS SS SSSS SS bends
turns TTTTTTTT TTTTTTTTTT TTTTT TTTT turns
5-turns 5-turns
3-turns 33< >33< >3><3<>33< >33< >33< 3-turns
bridge-2 EEE*EEE FFFFFFF GGGGGGG D bridge-2
bridge-1 B DDD EEEEEE c FFFFFFF GG*GGGGG bridge-1
sheets AAAAAAA AAAAAAA AAAAAAA AAAAAAAA sheets
4-turns X<<<< >444< 4-turns
summary HHHHhTBeEEEEEEEeTTTTttTTeEEEEEEEeTTTt SSS SeEEEEEEEeTEEEEEEEES summary
sequence LATVGQGSCTTWSEYYPAYPSTAGVTLSLSCFDVDGYSSTGFYRGSAHLWFTDGVLQGKRQWDLV sequence
110 120 130 140 150 160