Secondary structure calculation program - copyright by David Keith Smith, 1989
1jjtA.pdb
1JJT HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 220
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 3 SER S 0 0 999.9 117.8 -175.6 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 15
2 A 4 LEU L - 0 0 -111.2 165.4 178.9 -72.8 999.9 130.3 0 0.0 0 0.0 0 0.0 0 0.0 6 21
3 A 5 PRO P - 0 0 -61.8 153.7 -178.6 -100.1 60.7 103.5 0 0.0 0 0.0 0 0.0 0 0.0 6 25
4 A 6 ASP D - 0 0 -72.9 154.5 171.0 -89.9 39.2 108.5 0 0.0 0 0.0 0 0.0 0 0.0 6 30
5 A 7 LEU L - 0 0 -56.3 131.4 176.0 -147.6 42.3 113.7 0 0.0 0 0.0 0 0.0 0 0.0 11 42
6 A 8 LYS K E E AA - 18 0 -111.1 140.1 178.3 -172.6 14.2 154.4 18 -2.6 18 -2.6 0 0.0 0 0.0 8 39
7 A 9 ILE I E E AA + 17 0 -129.1 109.5 -175.4 165.0 17.3 161.9 0 0.0 0 0.0 0 0.0 0 0.0 9 45
8 A 10 GLU E E E AA - 16 0 -136.2 147.4 -179.7 -111.4 38.0 165.3 16 -2.4 16 -2.8 0 0.0 0 0.0 7 32
9 A 11 LYS K E E AA + 15 0 -71.6 136.5 -179.4 173.8 28.9 118.2 0 0.0 0 0.0 0 0.0 0 0.0 9 30
10 A 12 LEU L E E A* - 0 0 -110.3 -30.6 -175.2 -23.7 69.4 44.6 14 -3.6 0 0.0 0 0.0 0 0.0 7 35
11 A 13 ASP D E E AA > TS- 14 0 -168.7 172.3 -178.0 -47.8 98.2 153.9 14 -1.5 14 -2.2 0 0.0 0 0.0 7 32
12 A 14 GLU E T T 3 TS+ 0 0 -61.9 125.6 -176.3 0.4 129.6 114.5 0 0.0 0 0.0 0 0.0 0 0.0 5 27
13 A 15 GLY G T e 3 TS+ 0 0 75.8 -1.0 -177.4 100.6 115.1 64.4 0 0.0 37 -3.1 0 0.0 0 0.0 8 37
14 A 16 VAL V E E AAB< T + 11 36 -127.8 126.3 -178.3 177.6 44.5 164.7 11 -2.2 10 -3.6 0 0.0 11 -1.5 11 47
15 A 17 TYR Y E E AAB - 9 35 -121.1 145.2 169.9 -138.9 22.1 159.3 35 -2.3 35 -2.5 0 0.0 0 0.0 12 52
16 A 18 VAL V E E AAB - 8 34 -96.4 128.1 172.2 -159.3 16.7 153.7 8 -2.8 8 -2.4 0 0.0 0 0.0 13 56
17 A 19 HIS H E E AAB - 7 33 -106.2 138.4 179.9 -164.1 6.1 159.7 33 -2.9 33 -2.2 0 0.0 0 0.0 14 59
18 A 20 THR T E E AAB + 6 32 -123.6 121.1 177.5 175.6 10.2 169.8 6 -2.6 6 -2.6 0 0.0 0 0.0 12 54
19 A 21 SER S E E A B - 0 31 -117.4 167.6 -173.5 -139.7 17.4 137.9 31 -1.8 31 -1.9 0 0.0 0 0.0 14 52
20 A 22 PHE F E E A B + 0 30 -138.6 136.4 179.2 177.5 17.5 175.9 0 0.0 0 0.0 0 0.0 0 0.0 13 44
21 A 23 GLU E E E A B - 0 29 -137.7 142.9 171.2 -132.3 29.3 169.3 29 -1.7 29 -3.5 0 0.0 23 -0.8 9 39
22 A 24 GLU E E E A B + 0 28 -89.6 100.0 -175.5 169.5 43.9 147.7 0 0.0 0 0.0 0 0.0 0 0.0 9 25
23 A 25 VAL V e > T - 0 0 -129.5 143.0 -174.3 -48.9 40.7 163.0 27 -1.7 26 -1.7 21 -0.8 0 0.0 8 26
24 A 26 ASN N T T 3 TS- 0 0 37.9 -132.5 -172.9 -30.9 106.5 90.6 0 0.0 0 0.0 0 0.0 0 0.0 5 17
25 A 27 GLY G T T 3 TS+ 0 0 -100.6 11.9 -176.4 84.1 121.5 82.2 0 0.0 0 0.0 0 0.0 0 0.0 4 12
26 A 28 TRP W S t < TS- 0 0 -100.2 5.7 -179.7 -141.6 85.4 75.8 23 -1.7 0 0.0 0 0.0 0 0.0 7 20
27 A 29 GLY G e - 0 0 64.2 -156.3 178.2 -5.9 63.7 106.6 0 0.0 23 -1.7 0 0.0 0 0.0 7 18
28 A 30 VAL V E E AB S- 22 0 -76.8 130.9 -173.4 -156.2 73.0 124.4 0 0.0 0 0.0 0 0.0 0 0.0 8 27
29 A 31 VAL V E E AB - 21 0 -112.4 118.3 168.7 -142.4 7.4 161.5 21 -3.5 21 -1.7 0 0.0 0 0.0 10 38
30 A 32 PRO P E E AB - 20 0 -74.9 144.9 176.5 -164.4 18.8 128.9 0 0.0 0 0.0 0 0.0 0 0.0 10 44
31 A 33 LYS K E E AB - 19 0 -134.1 120.3 -180.0 -158.6 1.3 170.3 19 -1.9 19 -1.8 0 0.0 0 0.0 12 61
32 A 34 HIS H E E AB + 18 0 -103.3 141.2 171.1 156.1 19.6 142.1 194 -2.5 0 0.0 0 0.0 0 0.0 14 66
33 A 35 GLY G E E AB - 17 0 -141.9 179.9 -177.2 -111.7 32.1 149.3 17 -2.2 17 -2.9 0 0.0 0 0.0 16 75
34 A 36 LEU L E E ABC - 16 45 -117.2 159.9 164.3 -152.7 6.8 141.0 45 -2.2 45 -3.1 0 0.0 0 0.0 12 74
35 A 37 VAL V E E ABC - 15 44 -124.9 118.5 -177.8 -161.9 21.0 167.4 15 -2.5 15 -2.3 0 0.0 37 -0.6 12 70
36 A 38 VAL V E E ABC - 14 43 -108.0 122.3 -179.8 -142.3 8.9 154.5 43 -2.8 43 -2.9 0 0.0 0 0.0 11 59
37 A 39 LEU L E E A C - 0 42 -81.9 131.3 178.4 -174.2 14.7 133.1 13 -3.1 0 0.0 35 -0.6 0 0.0 10 49
38 A 40 VAL V E E A C> T - 0 41 -127.9 85.5 -171.4 -73.9 61.0 150.0 41 -4.0 41 -2.9 0 0.0 40 -0.6 8 38
39 A 41 ASN N T T 3 TS- 0 0 54.5 -107.1 -177.3 -7.0 121.1 113.4 0 0.0 0 0.0 0 0.0 0 0.0 5 26
40 A 42 ALA A T e 3 TS+ 0 0 -93.3 -0.1 -173.3 85.9 127.3 59.1 38 -0.6 67 -1.0 0 0.0 0 0.0 8 24
41 A 43 GLU E E E ACd< T - 38 67 -104.8 153.2 177.6 -157.2 58.6 134.0 38 -2.9 38 -4.0 0 0.0 0 0.0 10 36
42 A 44 ALA A E E ACd - 37 68 -127.8 128.6 174.5 -163.2 5.8 175.8 67 -1.5 69 -1.5 0 0.0 70 -1.0 15 49
43 A 45 TYR Y E E ACd - 36 70 -113.3 135.7 173.9 -134.9 15.2 160.9 36 -2.9 36 -2.8 0 0.0 45 -0.5 13 61
44 A 46 LEU L E E ACd - 35 71 -87.1 128.6 167.4 -157.5 6.2 140.3 70 -2.7 72 -2.4 0 0.0 46 -0.7 13 77
45 A 47 ILE I E E ACd S- 34 72 -99.3 102.4 -169.4 -18.9 76.7 157.2 34 -3.1 34 -2.2 43 -0.5 0 0.0 13 80
46 A 48 ASP D S e S- 0 0 69.1 150.7 169.8 -109.2 81.3 65.4 72 -2.8 0 0.0 44 -0.7 0 0.0 13 79
47 A 49 THR T - 0 0 -97.9 154.1 167.7 -99.6 33.5 138.7 80 -1.6 0 0.0 0 0.0 0 0.0 16 70
48 A 50 PRO P - 0 0 -53.2 173.4 -179.7 -93.1 47.2 91.5 0 0.0 0 0.0 0 0.0 0 0.0 18 62
49 A 51 PHE F S S S+ 0 0 -61.7 -31.1 -164.8 42.6 100.9 35.4 0 0.0 0 0.0 0 0.0 0 0.0 16 56
50 A 52 THR T S h > TS- 0 0 -134.2 160.7 179.4 -123.6 72.8 144.0 0 0.0 54 -2.3 0 0.0 0 0.0 9 48
51 A 53 ALA A H H > TS+ 0 0 -57.9 -47.5 -176.0 54.0 112.4 19.4 0 0.0 55 -2.6 0 0.0 0 0.0 11 37
52 A 54 LYS K H H > TS+ 0 0 -61.5 -41.7 177.2 40.2 112.6 32.4 0 0.0 56 -1.4 0 0.0 0 0.0 6 36
53 A 55 ASP D H H > TS+ 0 0 -76.1 -30.9 175.0 56.9 112.5 34.9 0 0.0 57 -2.6 0 0.0 0 0.0 11 46
54 A 56 THR T H H X TS+ 0 0 -62.1 -42.9 175.3 47.2 108.8 26.0 50 -2.3 58 -2.2 0 0.0 0 0.0 14 58
55 A 57 GLU E H H X TS+ 0 0 -66.5 -35.7 -179.3 51.5 111.1 27.7 51 -2.6 59 -2.3 0 0.0 0 0.0 9 45
56 A 58 LYS K H H X TS+ 0 0 -67.6 -40.4 179.3 50.8 109.1 21.6 52 -1.4 60 -1.4 0 0.0 0 0.0 9 38
57 A 59 LEU L H H X TS+ 0 0 -59.2 -47.7 -179.7 44.7 112.8 26.1 53 -2.6 61 -1.2 0 0.0 0 0.0 11 58
58 A 60 VAL V H H X > TS+ 0 0 -66.0 -42.0 -175.5 55.2 109.8 19.1 54 -2.2 62 -3.7 0 0.0 61 -0.6 9 58
59 A 61 THR T H H X 3 TS+ 0 0 -61.1 -29.9 -174.9 54.9 104.7 35.9 55 -2.3 63 -2.1 0 0.0 0 0.0 8 35
60 A 62 TRP W H H < 3 TS+ 0 0 -74.7 -33.8 179.0 35.4 116.6 35.2 56 -1.4 0 0.0 0 0.0 0 0.0 8 35
61 A 63 PHE F H H < X>TS+ 0 0 -89.3 -40.2 174.6 52.5 116.8 32.4 57 -1.2 66 -2.6 58 -0.6 64 -1.0 12 42
62 A 64 VAL V H H < >5TS+ 0 0 -55.2 -50.2 -173.9 55.7 105.5 15.5 58 -3.7 65 -2.9 0 0.0 0 0.0 10 32
63 A 65 GLU E T h < 35TS+ 0 0 -65.5 -9.7 174.0 55.1 104.0 52.8 59 -2.1 0 0.0 0 0.0 0 0.0 7 17
64 A 66 ARG R T T <5TS- 0 0 -101.7 11.6 177.9 -92.7 131.7 77.3 61 -1.0 0 0.0 0 0.0 0 0.0 6 22
65 A 67 GLY G T T <5TS+ 0 0 95.8 0.7 179.8 131.5 86.1 59.1 62 -2.9 67 -0.7 0 0.0 0 0.0 7 20
66 A 68 TYR Y t > TS- 0 0 -55.8 148.5 -177.4 -112.5 80.4 98.9 0 0.0 80 -2.1 0 0.0 81 -1.3 7 60
78 A 80 SER S H H > 3 TS+ 0 0 -59.7 -19.4 178.1 71.1 111.3 49.5 0 0.0 82 -1.9 0 0.0 0 0.0 7 60
79 A 81 ASP D H H 4 3 TS+ 0 0 -73.7 -7.6 174.6 30.6 113.7 50.5 0 0.0 0 0.0 0 0.0 0 0.0 10 60
80 A 82 SER S H H 4 < TS+ 0 0 -115.1 -20.8 -180.0 29.1 133.7 50.8 77 -2.1 47 -1.6 0 0.0 0 0.0 15 69
81 A 83 THR T H H < > TS+ 0 0 -119.7 6.4 -174.3 110.2 78.2 70.3 77 -1.3 84 -1.9 0 0.0 0 0.0 14 66
82 A 84 GLY G T h < 3 TS+ 0 0 -60.4 -17.8 -176.8 47.4 84.4 42.0 78 -1.9 0 0.0 0 0.0 0 0.0 13 57
83 A 85 GLY G T h > 3 TS+ 0 0 -104.3 8.2 -177.2 94.3 81.1 67.8 0 0.0 87 -2.6 0 0.0 0 0.0 13 61
84 A 86 ILE I H H > < TS+ 0 0 -65.6 -45.6 178.2 53.9 83.8 19.8 81 -1.9 88 -3.2 0 0.0 0 0.0 12 58
85 A 87 GLU E H H > TS+ 0 0 -51.8 -52.6 179.7 44.1 112.2 21.2 0 0.0 89 -1.7 0 0.0 0 0.0 10 45
86 A 88 TRP W H H > TS+ 0 0 -59.6 -52.7 176.4 51.6 113.0 16.9 0 0.0 90 -0.5 0 0.0 0 0.0 10 41
87 A 89 LEU L H H < >>TS+ 0 0 -50.0 -45.5 -177.2 50.8 108.6 25.9 83 -2.6 92 -2.0 0 0.0 90 -1.6 12 49
88 A 90 ASN N H H < >5TS+ 0 0 -65.2 -32.2 -178.6 57.9 104.7 28.6 84 -3.2 91 -1.4 0 0.0 0 0.0 12 36
89 A 91 SER S H H < 35TS+ 0 0 -74.5 -7.5 175.3 47.3 107.7 52.8 85 -1.7 0 0.0 0 0.0 0 0.0 7 25
90 A 92 ARG R T h < <5TS- 0 0 -110.9 10.6 179.8 -111.7 117.9 79.1 87 -1.6 0 0.0 86 -0.5 0 0.0 6 27
91 A 93 SER S T T <5T + 0 0 60.2 41.8 171.1 145.8 66.8 36.9 88 -1.4 0 0.0 0 0.0 0 0.0 6 27
92 A 94 ILE I t A f T - 0 116 -80.4 160.7 178.5 -111.0 39.5 119.7 0 0.0 101 -3.0 0 0.0 0 0.0 10 52
98 A 100 GLU E H H > TS+ 0 0 -53.0 -44.1 178.1 49.8 122.5 23.5 116 -2.0 102 -2.2 0 0.0 0 0.0 9 36
99 A 101 LEU L H H > TS+ 0 0 -61.7 -46.0 178.9 50.5 109.3 20.1 0 0.0 103 -2.6 0 0.0 0 0.0 7 43
100 A 102 THR T H H > TS+ 0 0 -58.7 -42.0 175.6 49.3 111.1 26.7 0 0.0 104 -2.4 0 0.0 0 0.0 11 55
101 A 103 ASN N H H X TS+ 0 0 -63.5 -34.5 179.6 53.1 109.3 29.3 97 -3.0 105 -2.4 0 0.0 0 0.0 13 41
102 A 104 GLU E H H X TS+ 0 0 -67.1 -41.9 178.8 47.7 109.5 21.8 98 -2.2 106 -2.8 0 0.0 0 0.0 8 32
103 A 105 LEU L H H X TS+ 0 0 -66.8 -39.8 175.8 50.2 111.6 22.5 99 -2.6 107 -1.7 0 0.0 0 0.0 9 37
104 A 106 LEU L H H < >TS+ 0 0 -59.0 -48.0 -177.5 46.8 112.8 17.3 100 -2.4 109 -2.9 0 0.0 0 0.0 12 40
105 A 107 LYS K H H < >5TS+ 0 0 -60.4 -48.0 177.8 52.6 109.4 20.1 101 -2.4 108 -2.0 0 0.0 0 0.0 10 28
106 A 108 LYS K H H < 35TS+ 0 0 -53.2 -35.2 -175.2 53.2 109.1 32.3 102 -2.8 0 0.0 0 0.0 0 0.0 7 21
107 A 109 ASP D T h < 35TS- 0 0 -85.6 5.8 -175.9 -108.9 118.9 73.0 103 -1.7 0 0.0 0 0.0 0 0.0 6 21
108 A 110 GLY G T T <5TS+ 0 0 72.7 19.9 -174.7 134.2 75.8 45.7 105 -2.0 0 0.0 0 0.0 0 0.0 6 19
109 A 111 LYS K t BG > TS- 128 0 -137.2 109.4 -176.7 -109.9 101.0 158.5 128 -1.6 127 -3.0 0 0.0 128 -2.9 7 37
125 A 127 LYS K T T 4 3 TS- 0 0 -42.2 120.8 177.4 -10.6 96.8 93.9 0 0.0 0 0.0 0 0.0 0 0.0 7 21
126 A 128 ASN N T T 4 3 TS+ 0 0 60.6 18.5 177.7 66.2 134.1 47.6 0 0.0 0 0.0 0 0.0 0 0.0 7 24
127 A 129 LYS K T T 4 < TS+ 0 0 -133.4 -40.4 -179.3 26.5 101.6 51.5 124 -3.0 0 0.0 0 0.0 0 0.0 10 39
128 A 130 ILE I E E TS- 0 0 -147.7 159.5 173.0 -106.6 76.6 161.6 0 0.0 136 -1.4 0 0.0 141 -0.8 10 51
139 A 141 PRO P T T 3 TS+ 0 0 -57.6 -27.2 -172.5 41.1 118.5 38.3 0 0.0 0 0.0 0 0.0 0 0.0 10 45
140 A 142 ASP D T T 3 TS+ 0 0 -105.3 -0.1 -171.0 137.9 76.0 60.9 0 0.0 0 0.0 0 0.0 0 0.0 13 58
141 A 143 ASN N t < T + 0 0 -56.5 132.6 174.0 179.8 27.5 103.8 138 -0.8 0 0.0 0 0.0 0 0.0 15 72
142 A 144 VAL V - 0 0 -123.8 168.0 -179.0 -133.7 18.3 144.0 74 -1.7 0 0.0 0 0.0 0 0.0 12 68
143 A 145 VAL V E E BH - 131 0 -121.3 159.1 -179.0 -136.2 10.5 145.3 131 -2.7 131 -2.8 0 0.0 0 0.0 13 76
144 A 146 VAL V E E BHI - 130 153 -123.1 117.7 -177.9 -158.9 16.6 166.8 153 -2.0 153 -3.1 0 0.0 0 0.0 13 71
145 A 147 TRP W E E BHI - 129 152 -99.1 142.6 178.2 -160.5 6.8 137.1 129 -3.5 129 -2.2 0 0.0 0 0.0 12 61
146 A 148 LEU L E E >B I >T - 0 151 -123.3 100.1 -171.1 -173.3 6.5 154.0 151 -2.0 150 -1.4 0 0.0 151 -1.4 11 52
147 A 149 PRO P T T 4 5TS+ 0 0 -69.6 -35.9 -179.1 61.3 75.9 34.9 0 0.0 0 0.0 0 0.0 0 0.0 9 37
148 A 150 GLU E T T 4 5TS+ 0 0 -59.3 -42.2 -176.6 18.4 125.2 21.0 0 0.0 0 0.0 0 0.0 0 0.0 5 30
149 A 151 ARG R T T 4 5TS- 0 0 -107.3 -2.6 -179.0 -123.7 101.7 61.9 0 0.0 0 0.0 0 0.0 0 0.0 7 36
150 A 152 LYS K T e < 5T + 0 0 62.4 35.8 178.4 152.4 57.0 31.6 146 -1.4 189 -2.4 0 0.0 190 -1.0 11 37
151 A 153 ILE I E E BIj T - 0 0 -94.4 -10.3 -179.4 -165.7 13.6 53.4 192 -2.6 157 -1.3 152 -0.7 0 0.0 13 75
155 A 157 GLY G E E B j> T - 0 193 57.9 -143.9 -172.5 -25.9 62.2 101.6 192 -1.0 194 -1.9 0 0.0 158 -1.0 14 76
156 A 158 CYS C T G 3 TS+ 0 0 -88.0 4.1 175.5 78.5 125.9 58.7 0 0.0 0 0.0 0 0.0 0 0.0 10 74
157 A 159 PHE F T G < TS+ 0 0 -73.2 -26.4 -178.4 80.1 77.8 46.7 154 -1.3 159 -0.7 0 0.0 0 0.0 9 79
158 A 160 ILE I g < T + 0 0 -93.2 113.3 -167.8 157.0 52.8 145.1 155 -1.0 0 0.0 0 0.0 0 0.0 12 73
159 A 161 LYS K t > T + 0 0 -140.0 78.1 -169.7 174.2 11.8 138.9 157 -0.7 162 -0.8 0 0.0 0 0.0 15 57
160 A 162 PRO P T T 3 TS+ 0 0 -74.7 -14.6 178.5 32.2 81.2 48.6 0 0.0 0 0.0 0 0.0 0 0.0 11 41
161 A 163 TYR Y T T 3 TS- 0 0 -121.2 10.2 -176.6 -24.7 131.9 72.4 0 0.0 0 0.0 0 0.0 0 0.0 7 31
162 A 164 GLY G t < T - 0 0 146.9 148.1 -163.3 -97.9 67.4 125.1 159 -0.8 0 0.0 0 0.0 0 0.0 8 38
163 A 165 LEU L - 0 0 -78.0 -17.4 173.3 -154.2 48.2 55.7 0 0.0 0 0.0 0 0.0 0 0.0 11 49
164 A 166 GLY G + 0 0 91.3 -151.4 174.7 17.0 60.9 125.8 0 0.0 166 -0.5 0 0.0 0 0.0 5 44
165 A 167 ASN N - 0 0 -63.6 113.7 179.6 -177.8 59.8 120.9 0 0.0 0 0.0 0 0.0 0 0.0 7 42
166 A 168 LEU L t > T + 0 0 -99.5 17.0 -174.2 111.2 48.1 77.6 164 -0.5 169 -0.7 0 0.0 0 0.0 7 36
167 A 169 GLY G T T 3 TS+ 0 0 -60.9 -35.3 -175.0 18.3 95.9 26.6 0 0.0 0 0.0 0 0.0 0 0.0 4 31
168 A 170 ASP D T T 3 TS+ 0 0 -119.1 14.4 -173.8 126.7 100.0 77.8 0 0.0 0 0.0 0 0.0 0 0.0 8 31
169 A 171 ALA A t < T - 0 0 -80.2 159.4 169.4 -146.2 52.6 110.7 166 -0.7 171 -0.5 0 0.0 0 0.0 11 42
170 A 172 ASN N t > T + 0 0 -114.6 87.6 -172.5 170.5 25.1 154.2 136 -2.6 174 -1.7 0 0.0 0 0.0 11 41
171 A 173 ILE I T T 4 TS+ 0 0 -76.5 -28.4 175.9 60.4 74.1 36.6 169 -0.5 0 0.0 0 0.0 0 0.0 11 44
172 A 174 GLU E T T 4 TS+ 0 0 -64.0 -35.3 179.7 34.9 115.3 32.9 0 0.0 0 0.0 0 0.0 0 0.0 6 35
173 A 175 ALA A T h > TS+ 0 0 -92.6 -24.3 -175.3 86.3 95.0 44.8 0 0.0 177 -2.2 0 0.0 0 0.0 10 38
174 A 176 TRP W H H X TS+ 0 0 -50.8 -45.1 -178.9 54.0 85.7 31.3 170 -1.7 178 -3.0 0 0.0 0 0.0 15 53
175 A 177 PRO P H H > TS+ 0 0 -58.8 -44.9 -179.8 46.0 111.2 15.0 0 0.0 179 -2.0 0 0.0 0 0.0 13 44
176 A 178 LYS K H H > TS+ 0 0 -60.9 -47.0 177.1 47.2 114.7 20.9 0 0.0 180 -1.9 0 0.0 0 0.0 8 39
177 A 179 SER S H H X TS+ 0 0 -59.6 -39.0 179.5 54.9 110.0 30.3 173 -2.2 181 -2.1 0 0.0 0 0.0 12 49
178 A 180 ALA A H H X TS+ 0 0 -66.6 -32.9 -179.4 51.5 105.6 33.5 174 -3.0 182 -2.0 0 0.0 0 0.0 13 57
179 A 181 LYS K H H X TS+ 0 0 -73.3 -39.8 177.8 50.3 108.5 23.5 175 -2.0 183 -1.5 0 0.0 0 0.0 9 39
180 A 182 LEU L H H X > TS+ 0 0 -60.1 -45.6 -178.0 46.1 113.4 17.0 176 -1.9 184 -2.9 0 0.0 183 -0.5 9 39
181 A 183 LEU L H H X 3 TS+ 0 0 -64.4 -37.6 -179.9 57.6 107.6 23.6 177 -2.1 185 -2.1 0 0.0 0 0.0 11 54
182 A 184 LYS K H H < 3 TS+ 0 0 -61.3 -29.1 -177.9 39.8 114.0 33.2 178 -2.0 0 0.0 0 0.0 0 0.0 10 49
183 A 185 SER S H H < X TS+ 0 0 -85.8 -48.2 -174.0 48.9 113.8 22.8 179 -1.5 186 -1.2 180 -0.5 0 0.0 7 32
184 A 186 LYS K H H < 3 TS+ 0 0 -61.5 -34.2 -172.4 33.2 123.1 32.0 180 -2.9 0 0.0 0 0.0 0 0.0 6 39
185 A 187 TYR Y T h < > TS+ 0 0 -122.8 43.7 174.6 124.0 74.2 104.4 181 -2.1 188 -0.8 0 0.0 0 0.0 9 47
186 A 188 GLY G T T < TS+ 0 0 -72.0 -20.6 -179.2 59.7 72.4 48.3 183 -1.2 0 0.0 0 0.0 0 0.0 8 39
187 A 189 LYS K T T 3 TS+ 0 0 -99.4 22.9 173.1 132.7 73.2 81.9 0 0.0 0 0.0 0 0.0 0 0.0 6 29
188 A 190 ALA A t < T - 0 0 -68.8 135.4 177.3 -164.7 41.0 125.0 185 -0.8 201 -0.5 0 0.0 0 0.0 11 38
189 A 191 LYS K S S S+ 0 0 -85.4 -44.8 175.9 21.3 78.8 30.2 150 -2.4 0 0.0 0 0.0 0 0.0 9 34
190 A 192 LEU L E E Bj - 151 0 -124.7 138.5 174.7 -161.1 67.6 169.0 150 -1.0 152 -2.3 0 0.0 0 0.0 11 44
191 A 193 VAL V E E BjA - 152 199 -119.1 125.4 -172.6 -154.5 10.1 171.7 199 -2.0 199 -2.2 0 0.0 0 0.0 15 55
192 A 194 VAL V E E Bj - 153 0 -109.2 107.3 177.0 -166.4 8.4 153.0 152 -3.1 154 -2.6 0 0.0 155 -1.0 15 61
193 A 195 PRO P E E Bj - 155 0 -82.7 156.9 175.8 -128.2 24.6 115.6 0 0.0 0 0.0 0 0.0 0 0.0 15 62
194 A 196 SER S S e S+ 0 0 -69.0 -41.6 -166.7 19.4 104.2 26.2 155 -1.9 32 -2.5 0 0.0 0 0.0 13 64
195 A 197 HIS H S S S+ 0 0 -125.6 14.6 172.5 60.8 119.4 77.7 0 0.0 0 0.0 0 0.0 0 0.0 10 51
196 A 198 SER S S S S- 0 0 -129.9 163.6 -178.3 -99.8 89.2 148.4 0 0.0 0 0.0 0 0.0 0 0.0 8 44
197 A 199 GLU E - 0 0 -82.2 177.7 -175.2 -64.6 57.7 104.8 0 0.0 0 0.0 0 0.0 0 0.0 7 44
198 A 200 VAL V + 0 0 -71.1 136.0 -179.9 166.7 60.8 116.5 0 0.0 0 0.0 0 0.0 0 0.0 8 44
199 A 201 GLY G B B A - 191 0 -124.6 -165.6 175.2 -107.3 30.9 113.3 191 -2.2 191 -2.0 0 0.0 0 0.0 9 39
200 A 202 ASP D t > T - 0 0 -115.9 -164.7 -178.5 -63.1 61.8 112.8 0 0.0 203 -1.9 0 0.0 0 0.0 9 35
201 A 203 ALA A T h > > TS+ 0 0 -63.1 -15.3 173.3 83.0 121.0 47.5 188 -0.5 204 -1.3 0 0.0 205 -0.9 13 41
202 A 204 SER S H H > > TS+ 0 0 -52.2 -36.6 -176.5 63.8 80.0 30.5 0 0.0 206 -2.2 0 0.0 205 -0.8 7 37
203 A 205 LEU L H H > < TS+ 0 0 -65.3 -24.3 175.8 61.1 93.9 40.2 200 -1.9 207 -2.1 0 0.0 0 0.0 12 48
204 A 206 LEU L H H > < TS+ 0 0 -67.6 -33.1 179.5 42.2 109.4 30.8 201 -1.3 208 -1.4 0 0.0 0 0.0 13 55
205 A 207 LYS K H H X < TS+ 0 0 -82.0 -36.4 177.5 51.3 112.6 29.4 201 -0.9 209 -2.6 202 -0.8 0 0.0 9 42
206 A 208 LEU L H H X TS+ 0 0 -63.7 -42.2 177.8 52.0 109.3 21.1 202 -2.2 210 -2.7 0 0.0 0 0.0 11 42
207 A 209 THR T H H X TS+ 0 0 -59.3 -45.3 179.8 50.2 108.9 17.9 203 -2.1 211 -2.2 0 0.0 0 0.0 14 57
208 A 210 LEU L H H X TS+ 0 0 -58.9 -43.5 179.0 50.0 110.9 19.0 204 -1.4 212 -2.4 0 0.0 0 0.0 12 49
209 A 211 GLU E H H X TS+ 0 0 -61.1 -41.4 177.3 49.4 110.3 23.3 205 -2.6 213 -2.2 0 0.0 0 0.0 9 36
210 A 212 GLN Q H H X TS+ 0 0 -64.9 -36.5 178.5 49.9 110.7 29.1 206 -2.7 214 -2.6 0 0.0 0 0.0 13 41
211 A 213 ALA A H H X TS+ 0 0 -70.1 -47.7 173.1 47.0 111.6 20.0 207 -2.2 215 -2.2 0 0.0 0 0.0 13 47
212 A 214 VAL V H H X TS+ 0 0 -55.0 -44.3 -179.9 49.5 114.9 21.7 208 -2.4 216 -2.1 0 0.0 0 0.0 10 39
213 A 215 LYS K H H X TS+ 0 0 -60.1 -48.6 -176.5 50.5 108.9 18.7 209 -2.2 217 -2.7 0 0.0 0 0.0 8 32
214 A 216 GLY G H H X TS+ 0 0 -62.0 -37.2 177.3 50.5 110.0 30.7 210 -2.6 218 -2.0 0 0.0 0 0.0 11 37
215 A 217 LEU L H H X TS+ 0 0 -66.9 -40.8 178.9 50.3 109.2 26.7 211 -2.2 219 -1.5 0 0.0 0 0.0 10 30
216 A 218 ASN N H H X > TS+ 0 0 -59.1 -51.6 173.3 50.3 111.5 12.0 212 -2.1 220 -0.8 0 0.0 219 -0.7 8 21
217 A 219 GLU E H H < > TS+ 0 0 -47.4 -45.6 -175.4 60.7 102.4 31.0 213 -2.7 220 -1.0 0 0.0 0 0.0 7 19
218 A 220 SER S H H < 3 TS+ 0 0 -58.6 -36.7 -176.3 54.5 100.6 27.3 214 -2.0 0 0.0 0 0.0 0 0.0 6 21
219 A 221 LYS K H H < < T 0 0 -68.4 -25.7 179.8 999.9 999.9 40.2 215 -1.5 0 0.0 216 -0.7 0 0.0 5 13
220 A 222 LYS K h < < T 0 0 78.8 999.9 999.9 999.9 999.9 87.3 217 -1.0 0 0.0 216 -0.8 0 0.0 4 10
1jjtA.pdb
1JJT HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEETTEEEEEEEEE TTS EEEEEEEEEEETTEEEEES SSHHHHHHHHHHHHTTT EEEEEE SSSSHHHHTTHHHHHHTT EEEEHHH Kabs/Sand
chirality -----+-+--+++---+-+-+--+------+-------+--------+-+++++++++++++-+----------+-++++++++++++-+---+--+++ chirality
bends SSS SSS S SS SS SSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSS SSS bends
turns TTTT TTTT TTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTT TTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33< >33< >33X>3<< >33<>33< >>3<< 3-turns
bridge-2 BBBBBBBBB CCCCC ddddd ee fff bridge-2
bridge-1 AAAA*A AAAAA BBBBBBBBB CCCCC dd*ddd ee bridge-1
sheets AAAAAA AAAAAAAAA AAAAAAAAAAA AAAAA AAAAAA AAAA sheets
4-turns >>>>XXXXXX<<<< >>44<<>>>><<<< >>>> 4-turns
summary EEEEEETeEEEEEEEEEeTTteEEEEEEEEEEETeEEEEEe ShHHHHHHHHHHHHhTTtEEEEEEeSSShHHHHhhHHHHHHhTteEEEEHHH summary
sequence SLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELT sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHHTT SEEE SS EEETTTEEEE SSSTT EEEETTTTEEEEETT TT TT TTTHHHHHHHHHHHTTT SEEEESSS B Kabs/Sand
chirality ++++++-+----+---+-++-++--++----+--++--+++-----++-+-----+++++---+-+++-++++++++++++++++++-+----++--+-- chirality
bends SSSSSSSS S SS SSSSS SSSSS SSS SS SS SS SSSSSSSSSSSSSSSSS S SSS bends
turns TTTTTTTTT TTTTT TTTT TTTTTT TTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTT T turns
5-turns >5555< >5555< 5-turns
3-turns >33< >33< >33< >>3<<>33< >33< >33X3><3< > 3-turns
bridge-2 HHH III jjj*j A bridge-2
bridge-1 fff G*G GG HHH III jjjj A bridge-1
sheets AAA BBB BBBB BBBB BBBBB BBBB sheets
4-turns XXX<<<< >444< >444< >44>X>>XXXXX<<<< 4-turns
summary HHHHHHhTt SEEE SS eEEETTTEEEE SStTTt EEEETTTeEEEEEGGgtTTt tTTttTThHHHHHHHHHHHhTTtSEEEEeSS Bt summary
sequence NELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGD sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand THHHHHHHHHHHHHHHHHH Kabs/Sand
chirality ++++++++++++++++++ chirality
bends SSSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >><<< >>3<< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >>>>XXXXXXXXXXXX<<<< 4-turns
summary hHHHHHHHHHHHHHHHHHHh summary
sequence ASLLKLTLEQAVKGLNESKK sequence
210 220