Secondary structure calculation program - copyright by David Keith Smith, 1989
1jykA.pdb
1JYK TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 227
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 GLU E 0 0 999.9 73.3 -179.6 999.9 999.9 999.9 0 0.0 3 -3.0 0 0.0 0 0.0 6 30
2 A 4 ILE I + 0 0 -74.6 71.3 176.4 104.1 999.9 114.4 0 0.0 0 0.0 0 0.0 0 0.0 4 31
3 A 5 ARG R - 0 0 -147.0 102.8 178.8 -143.4 69.2 150.1 1 -3.0 0 0.0 0 0.0 0 0.0 5 34
4 A 6 VAL V + 0 0 -75.1 129.0 -179.9 164.5 34.2 131.0 0 0.0 0 0.0 0 0.0 0 0.0 11 44
5 A 7 LYS K E E Aa - 99 0 -132.4 -172.2 179.4 -123.7 28.4 133.3 98 -1.9 100 -2.1 0 0.0 0 0.0 12 55
6 A 8 ALA A E E Aab - 100 52 -144.6 140.7 178.5 -159.9 6.7 178.4 51 -2.1 53 -2.9 0 0.0 0 0.0 13 66
7 A 9 ILE I E E Aab - 101 53 -118.3 124.2 179.6 -161.0 12.8 169.1 100 -2.8 102 -3.0 0 0.0 9 -0.5 13 63
8 A 10 ILE I E E Aab - 102 54 -111.4 123.1 -179.3 -142.8 11.4 159.9 53 -2.8 55 -2.8 0 0.0 10 -0.9 12 75
9 A 11 LEU L E E Aab + 103 55 -87.3 104.3 -178.5 139.9 44.5 137.8 102 -2.9 104 -1.7 7 -0.5 0 0.0 13 68
10 A 12 ALA A E E A b + 0 56 -134.7 30.3 -178.6 97.2 36.4 89.1 55 -1.7 57 -0.5 8 -0.9 0 0.0 14 70
11 A 13 ALA A + 0 0 -92.9 -24.7 -177.4 104.1 57.3 41.7 0 0.0 58 -2.4 0 0.0 0 0.0 14 57
12 A 14 GLY G S S S- 0 0 -60.7 164.0 -179.7 -118.2 75.3 87.9 0 0.0 0 0.0 0 0.0 0 0.0 13 57
13 A 15 LEU L - 0 0 -73.3 -25.0 -179.9 -148.9 28.8 43.4 0 0.0 0 0.0 0 0.0 0 0.0 10 45
14 A 16 GLY G g > T + 0 0 56.8 33.3 -179.7 164.7 32.6 32.7 0 0.0 17 -2.3 0 0.0 0 0.0 9 46
15 A 17 THR T G G > T + 0 0 -49.1 -41.0 -179.4 63.1 65.9 33.7 0 0.0 18 -1.9 0 0.0 0 0.0 7 34
16 A 18 ARG R G G 3 TS+ 0 0 -62.5 -15.9 -179.2 62.9 94.7 48.7 0 0.0 0 0.0 0 0.0 0 0.0 6 31
17 A 19 LEU L G G X TS+ 0 0 -91.8 5.0 179.6 177.7 88.4 67.4 14 -2.3 20 -1.9 0 0.0 0 0.0 12 36
18 A 20 ARG R T g < T + 0 0 -48.7 142.8 -0.4 25.4 58.9 98.2 15 -1.9 0 0.0 0 0.0 0 0.0 10 28
19 A 21 PRO P T T > TS+ 0 0 -82.7 2.2 -178.1 62.6 118.8 167.9 0 0.0 22 -1.5 0 0.0 0 0.0 6 24
20 A 22 LEU L T T < TS+ 0 0 -58.0 -31.2 -176.6 43.2 108.1 37.7 17 -1.9 0 0.0 0 0.0 0 0.0 10 37
21 A 23 THR T T T 3 TS+ 0 0 -104.3 15.8 179.5 100.3 80.3 79.0 0 0.0 0 0.0 0 0.0 0 0.0 13 39
22 A 24 GLU E S t < TS+ 0 0 -66.1 -41.2 -179.6 0.7 111.6 24.0 19 -1.5 0 0.0 0 0.0 0 0.0 8 24
23 A 25 ASN N S S S+ 0 0 -129.6 8.6 -179.9 66.2 128.7 76.2 0 0.0 0 0.0 0 0.0 0 0.0 6 27
24 A 26 THR T S S S- 0 0 -136.1 130.5 179.3 -121.8 80.1 175.6 0 0.0 0 0.0 0 0.0 0 0.0 9 39
25 A 27 PRO P g > T - 0 0 -66.5 146.2 -177.5 -117.7 32.0 115.9 0 0.0 28 -1.8 0 0.0 0 0.0 17 54
26 A 28 LYS K G G > TS+ 0 0 -57.0 -31.1 179.7 60.9 112.9 35.1 0 0.0 29 -1.2 0 0.0 0 0.0 15 56
27 A 29 ALA A G G 3 TS+ 0 0 -67.5 -20.3 -178.7 45.8 108.5 42.7 0 0.0 37 -2.6 0 0.0 0 0.0 10 65
28 A 30 LEU L G G < TS+ 0 0 -105.9 7.6 177.4 124.0 78.2 72.1 25 -1.8 0 0.0 0 0.0 0 0.0 11 54
29 A 31 VAL V e < T - 0 0 -65.5 136.4 -178.1 -123.0 64.0 119.3 26 -1.2 36 -2.5 0 0.0 0 0.0 12 51
30 A 32 GLN Q E E BC - 35 0 -94.3 131.3 177.1 -176.5 28.8 136.9 0 0.0 0 0.0 0 0.0 0 0.0 8 43
31 A 33 VAL V E E BC > TS+ 34 0 -120.9 131.1 -177.6 0.4 83.1 170.4 34 -2.3 34 -1.0 0 0.0 0 0.0 11 43
32 A 34 ASN N T T 3 TS- 0 0 54.8 41.4 177.9 -59.9 135.6 23.4 0 0.0 0 0.0 0 0.0 0 0.0 7 29
33 A 35 GLN Q T T 3 TS+ 0 0 60.5 29.1 -180.0 101.6 118.4 44.2 0 0.0 0 0.0 0 0.0 0 0.0 5 24
34 A 36 LYS K E E BC < TS- 31 0 -144.3 128.5 179.8 -104.9 79.4 169.9 31 -1.0 31 -2.3 0 0.0 0 0.0 9 36
35 A 37 PRO P E E >BC > T - 30 0 -52.0 134.6 -179.1 -124.5 32.0 103.8 0 0.0 38 -1.3 0 0.0 39 -0.9 11 42
36 A 38 LEU L H H > > TS+ 0 0 -47.7 -48.0 -177.9 56.2 107.4 29.9 29 -2.5 40 -1.1 0 0.0 39 -0.8 16 54
37 A 39 ILE I H H > 3 TS+ 0 0 -61.1 -27.7 179.7 64.0 97.3 38.4 27 -2.6 41 -2.8 0 0.0 0 0.0 10 63
38 A 40 GLU E H H > < TS+ 0 0 -65.3 -36.8 178.5 54.2 98.3 28.4 35 -1.3 42 -2.4 0 0.0 0 0.0 8 52
39 A 41 TYR Y H H X < TS+ 0 0 -61.5 -41.4 -179.5 44.5 112.8 23.3 35 -0.9 43 -1.7 36 -0.8 0 0.0 11 49
40 A 42 GLN Q H H X TS+ 0 0 -67.9 -49.3 179.6 50.0 112.2 20.5 36 -1.1 44 -2.3 0 0.0 0 0.0 10 59
41 A 43 ILE I H H X TS+ 0 0 -57.0 -42.8 -179.5 49.1 111.8 25.9 37 -2.8 45 -2.5 0 0.0 0 0.0 10 57
42 A 44 GLU E H H X TS+ 0 0 -67.0 -37.9 178.2 52.4 108.6 27.9 38 -2.4 46 -2.1 0 0.0 0 0.0 8 41
43 A 45 PHE F H H X TS+ 0 0 -61.5 -44.1 -179.4 48.3 111.9 22.2 39 -1.7 47 -0.8 0 0.0 0 0.0 10 42
44 A 46 LEU L H H < >>TS+ 0 0 -61.9 -51.3 -179.5 45.0 112.6 20.5 40 -2.3 49 -2.4 0 0.0 47 -1.0 12 48
45 A 47 LYS K H H < >5TS+ 0 0 -65.3 -30.9 178.7 63.4 104.4 34.9 41 -2.5 48 -1.6 0 0.0 0 0.0 9 35
46 A 48 GLU E H H < 35TS+ 0 0 -62.3 -25.5 -179.2 45.6 107.6 37.9 42 -2.1 0 0.0 0 0.0 0 0.0 7 26
47 A 49 LYS K T h < <5TS- 0 0 -99.6 5.7 179.1 -103.5 124.1 72.3 44 -1.0 0 0.0 43 -0.8 0 0.0 9 27
48 A 50 GLY G T T <5TS+ 0 0 85.3 7.5 178.8 133.6 79.0 55.5 45 -1.6 50 -1.5 0 0.0 0 0.0 7 29
49 A 51 ILE I t T + 0 0 -160.7 -80.2 179.3 67.2 55.4 90.0 10 -0.5 60 -1.6 0 0.0 0 0.0 13 47
58 A 60 TYR Y T T 3 TS- 0 0 -63.1 123.6 -179.5 -12.2 127.9 116.1 11 -2.4 0 0.0 0 0.0 0 0.0 10 44
59 A 61 LEU L T g > TS+ 0 0 50.4 38.1 -178.0 167.0 84.7 34.8 0 0.0 62 -2.1 0 0.0 0 0.0 9 37
60 A 62 LYS K G G X T + 0 0 -53.9 -29.0 -179.0 74.3 59.5 42.5 57 -1.6 63 -2.1 0 0.0 0 0.0 11 43
61 A 63 GLU E G G > TS+ 0 0 -61.6 -19.1 179.5 66.0 85.3 43.7 0 0.0 64 -0.6 0 0.0 0 0.0 5 30
62 A 64 GLN Q G G < TS+ 0 0 -76.1 -14.1 -179.8 58.1 95.9 47.3 59 -2.1 0 0.0 0 0.0 0 0.0 8 39
63 A 65 PHE F G G X TS+ 0 0 -88.2 -15.6 -177.2 93.0 77.9 52.2 60 -2.1 66 -2.0 0 0.0 0 0.0 10 45
64 A 66 ASP D G G X TS+ 0 0 -47.6 -45.9 -179.4 62.6 75.0 32.3 61 -0.6 67 -1.9 0 0.0 0 0.0 8 33
65 A 67 TYR Y G h > 3 TS+ 0 0 -55.4 -22.7 -178.8 71.7 89.9 44.6 0 0.0 69 -1.6 0 0.0 0 0.0 7 27
66 A 68 LEU L H H > < TS+ 0 0 -68.4 -22.9 180.0 67.9 84.1 42.6 63 -2.0 70 -2.5 0 0.0 72 -1.0 9 38
67 A 69 LYS K H H > < TS+ 0 0 -63.7 -47.6 179.4 30.1 111.6 18.2 64 -1.9 71 -1.5 0 0.0 0 0.0 11 29
68 A 70 GLU E H H 4 TS+ 0 0 -83.2 -22.3 180.0 56.0 120.2 41.7 0 0.0 0 0.0 0 0.0 0 0.0 7 21
69 A 71 LYS K H H < TS+ 0 0 -76.2 -36.5 -178.1 1.2 133.1 27.9 65 -1.6 0 0.0 0 0.0 0 0.0 6 27
70 A 72 TYR Y H H < TS- 0 0 -129.0 -11.0 -179.4 -113.1 92.4 59.3 66 -2.5 0 0.0 0 0.0 0 0.0 7 33
71 A 73 GLY G h < T + 0 0 81.9 20.5 179.7 155.6 61.6 44.5 67 -1.5 0 0.0 0 0.0 0 0.0 9 31
72 A 74 VAL V - 0 0 -78.3 162.1 177.9 -126.7 40.6 109.8 66 -1.0 0 0.0 0 0.0 0 0.0 12 41
73 A 75 ARG R E E Ad - 53 0 -109.1 137.8 179.5 -147.6 18.3 155.3 52 -2.9 54 -3.2 0 0.0 0 0.0 8 40
74 A 76 LEU L E E Ad - 54 0 -108.8 134.5 178.8 -167.0 9.1 154.5 0 0.0 0 0.0 0 0.0 0 0.0 11 46
75 A 77 VAL V E E Ad - 55 0 -122.9 117.9 -178.3 -137.0 17.1 167.2 54 -2.8 56 -2.5 0 0.0 0 0.0 9 44
76 A 78 PHE F E E Ad - 56 0 -79.2 126.0 178.0 -166.1 12.5 125.9 0 0.0 78 -0.7 0 0.0 0 0.0 9 41
77 A 79 ASN N e > T - 0 0 -111.1 99.1 -178.6 -176.4 4.8 153.5 56 -3.1 80 -1.4 0 0.0 0 0.0 12 40
78 A 80 ASP D T T 3 TS+ 0 0 -73.9 -7.9 178.7 60.0 81.6 54.6 76 -0.7 0 0.0 0 0.0 0 0.0 6 32
79 A 81 LYS K T T > > T + 0 0 -101.3 15.4 -178.6 118.6 66.5 77.9 0 0.0 83 -2.6 0 0.0 82 -0.7 8 35
80 A 82 TYR Y T T 4 < TS+ 0 0 -51.3 -28.4 -179.2 37.1 84.4 39.7 77 -1.4 0 0.0 0 0.0 0 0.0 14 42
81 A 83 ALA A T T 4 3 TS+ 0 0 -98.7 -18.4 -178.8 43.0 122.6 49.9 0 0.0 0 0.0 0 0.0 0 0.0 9 33
82 A 84 ASP D T T 4 < TS+ 0 0 -93.4 -49.8 -179.3 40.9 112.0 26.8 79 -0.7 0 0.0 0 0.0 0 0.0 6 25
83 A 85 TYR Y S t < TS- 0 0 -101.5 161.2 177.9 -109.1 82.8 129.0 79 -2.6 0 0.0 0 0.0 0 0.0 11 38
84 A 86 ASN N t > T - 0 0 -76.5 174.0 -176.6 -83.7 52.8 104.7 184 -2.7 87 -1.6 0 0.0 0 0.0 12 39
85 A 87 ASN N T h > 3 TS+ 0 0 -67.0 4.0 176.5 89.1 113.0 64.9 0 0.0 89 -1.5 0 0.0 0 0.0 11 50
86 A 88 PHE F H H > 3 TS+ 0 0 -61.3 -39.8 -178.3 52.1 90.1 23.9 186 -1.7 90 -2.0 0 0.0 0 0.0 15 55
87 A 89 TYR Y H H > < TS+ 0 0 -67.6 -30.2 178.3 61.2 99.4 37.2 84 -1.6 91 -2.1 0 0.0 0 0.0 13 52
88 A 90 SER S H H 4 TS+ 0 0 -62.4 -44.1 178.9 39.6 111.5 20.9 0 0.0 0 0.0 0 0.0 0 0.0 14 54
89 A 91 LEU L H H < > TS+ 0 0 -73.2 -32.8 179.1 63.4 108.3 32.6 85 -1.5 92 -1.2 0 0.0 0 0.0 9 66
90 A 92 TYR Y H H < > TS+ 0 0 -55.3 -44.8 -179.2 60.2 95.5 22.7 86 -2.0 93 -1.8 0 0.0 0 0.0 8 55
91 A 93 LEU L G h < 3 TS+ 0 0 -57.2 -23.9 179.4 27.2 119.3 44.3 87 -2.1 0 0.0 0 0.0 0 0.0 8 45
92 A 94 VAL V G G X TS+ 0 0 -127.3 26.5 -177.9 130.3 80.4 87.2 89 -1.2 95 -2.7 0 0.0 0 0.0 8 51
93 A 95 LYS K G G X TS+ 0 0 -51.4 -37.4 -179.0 58.0 70.3 34.9 90 -1.8 96 -1.5 0 0.0 0 0.0 9 50
94 A 96 GLU E G G 3 TS+ 0 0 -73.6 -4.2 179.6 56.7 102.6 55.2 0 0.0 0 0.0 0 0.0 0 0.0 6 42
95 A 97 GLU E G G < TS+ 0 0 -101.8 -2.4 -177.9 94.3 79.4 64.6 92 -2.7 0 0.0 0 0.0 0 0.0 6 50
96 A 98 LEU L g X T + 0 0 -59.4 -39.3 -178.9 103.3 55.2 31.6 93 -1.5 99 -1.6 0 0.0 0 0.0 13 54
97 A 99 ALA A T T 3 TS- 0 0 -52.7 124.2 179.7 -4.5 100.4 103.5 0 0.0 0 0.0 0 0.0 0 0.0 13 47
98 A 100 ASN N T e 3 TS+ 0 0 58.8 39.5 -179.2 132.9 108.0 31.5 162 -1.5 5 -1.9 0 0.0 0 0.0 14 50
99 A 101 SER S E E AaE< T - 5 162 -125.2 148.4 176.4 -133.1 55.5 155.3 96 -1.6 162 -2.0 162 -1.1 0 0.0 13 59
100 A 102 TYR Y E E AaE - 6 161 -89.6 148.5 176.3 -151.0 17.7 134.1 5 -2.1 7 -2.8 0 0.0 0 0.0 13 68
101 A 103 VAL V E E AaE - 7 160 -121.9 123.4 -176.7 -172.9 19.9 175.9 160 -2.5 160 -1.5 0 0.0 0 0.0 12 71
102 A 104 ILE I E E AaE - 8 159 -127.2 133.8 177.8 -135.2 23.6 165.2 7 -3.0 9 -2.9 0 0.0 0 0.0 11 67
103 A 105 ASP D E E Aa > T - 9 0 -81.3 135.6 -178.1 -145.2 16.8 132.9 158 -2.5 106 -0.6 0 0.0 0 0.0 10 62
104 A 106 ALA A T e 3 TS+ 0 0 -80.8 -7.8 -179.3 71.4 86.6 56.8 9 -1.7 0 0.0 0 0.0 0 0.0 11 66
105 A 107 ASP D T e 3 TS+ 0 0 -99.9 32.5 178.7 90.8 80.2 91.2 0 0.0 213 -1.7 0 0.0 0 0.0 12 60
106 A 108 ASN N E E CF < T - 212 0 -124.5 145.9 176.7 -140.8 65.5 161.0 103 -0.6 108 -0.6 0 0.0 0 0.0 11 61
107 A 109 TYR Y E E CF - 211 0 -105.5 124.1 -179.2 -145.0 19.0 159.1 211 -2.8 211 -2.9 0 0.0 109 -0.7 11 59
108 A 110 LEU L E E CF - 210 0 -94.8 112.7 179.3 -177.2 18.0 143.5 106 -0.6 0 0.0 0 0.0 0 0.0 10 50
109 A 111 PHE F S e S+ 0 0 -77.0 -22.0 -179.6 37.6 74.9 43.6 209 -2.0 0 0.0 107 -0.7 0 0.0 8 40
110 A 112 LYS K 0 0 -133.0 146.7 178.6 999.9 999.9 166.6 209 -1.2 0 0.0 0 0.0 0 0.0 5 33
111!A 113 ASN N 0 0 -90.9 999.9 999.9 999.9 999.9 134.6 0 0.0 0 0.0 0 0.0 0 0.0 5 42
112!A 115 PHE F 0 0 999.9 137.3 177.2 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 53
113 A 116 ARG R - 0 0 -145.2 151.6 -179.8 -143.5 999.9 171.1 0 0.0 0 0.0 0 0.0 0 0.0 5 41
114 A 117 ASN N S S S+ 0 0 -100.2 16.4 -179.5 66.9 92.4 77.4 0 0.0 0 0.0 0 0.0 0 0.0 8 35
115 A 118 ASP D + 0 0 -120.7 16.1 179.1 133.5 62.0 78.9 0 0.0 0 0.0 0 0.0 0 0.0 4 30
116 A 119 LEU L - 0 0 -68.1 136.6 -178.8 -174.0 30.9 118.2 0 0.0 0 0.0 0 0.0 0 0.0 7 39
117 A 120 THR T + 0 0 -115.7 5.8 179.8 43.1 60.8 70.8 0 0.0 0 0.0 0 0.0 0 0.0 5 33
118 A 121 ARG R S S S- 0 0 -150.7 153.8 179.9 -84.8 93.3 173.3 0 0.0 0 0.0 0 0.0 0 0.0 10 41
119 A 122 SER S E E Ag - 200 0 -58.8 132.1 -176.6 -173.6 55.5 110.9 199 -0.5 201 -2.7 0 0.0 0 0.0 13 55
120 A 123 THR T E E AgH - 201 161 -139.3 143.2 175.7 -153.8 29.1 170.6 161 -2.3 161 -2.8 0 0.0 122 -0.5 11 59
121 A 124 TYR Y E E AgH - 202 160 -110.0 121.1 177.2 -146.9 18.8 165.7 201 -2.6 203 -3.0 0 0.0 123 -0.9 13 60
122 A 125 PHE F E E Ag - 203 0 -90.1 108.4 -175.1 -170.5 31.7 146.8 159 -2.4 0 0.0 120 -0.5 0 0.0 13 56
123 A 126 SER S E E Ag - 204 0 -115.3 133.5 177.3 -164.3 22.5 152.1 203 -1.9 205 -3.2 121 -0.9 0 0.0 13 54
124 A 127 VAL V e - 0 0 -104.3 153.1 178.5 -114.3 30.2 139.9 0 0.0 155 -1.9 0 0.0 0 0.0 15 44
125 A 128 TYR Y E E DI - 154 0 -88.0 137.1 179.7 -178.4 38.3 135.4 0 0.0 0 0.0 0 0.0 0 0.0 11 36
126 A 129 ARG R E E DI - 153 0 -137.5 152.5 178.6 -161.3 13.5 166.8 153 -2.5 153 -2.5 0 0.0 0 0.0 10 35
127 A 130 GLU E S S S+ 0 0 -124.0 168.5 -179.4 34.1 73.6 140.8 0 0.0 0 0.0 0 0.0 0 0.0 7 27
128 A 131 ASP D S S S- 0 0 51.0 41.2 -179.1 -176.7 88.0 26.1 0 0.0 0 0.0 0 0.0 0 0.0 6 20
129 A 132 CYS C - 0 0 -70.0 159.1 179.0 -162.1 20.7 102.9 151 -3.4 0 0.0 0 0.0 0 0.0 9 30
130 A 133 THR T S S S- 0 0 -147.0 116.8 178.9 -19.3 70.2 159.1 0 0.0 0 0.0 0 0.0 0 0.0 5 25
131 A 134 ASN N S S S+ 0 0 61.4 20.5 178.8 140.2 94.0 46.3 0 0.0 0 0.0 0 0.0 0 0.0 5 29
132 A 135 GLU E - 0 0 -88.5 166.1 177.2 -129.5 48.6 118.1 0 0.0 0 0.0 0 0.0 0 0.0 8 37
133 A 136 TRP W - 0 0 -114.9 142.8 -177.5 -144.5 23.7 157.9 0 0.0 156 -1.9 0 0.0 0 0.0 10 44
134 A 137 PHE F E E EJA - 147 155 -115.2 154.4 -179.2 -125.6 7.3 142.8 147 -3.8 147 -2.1 0 0.0 0 0.0 12 50
135 A 138 LEU L E E EJ - 146 0 -98.0 125.9 178.9 -156.6 15.7 144.5 154 -2.7 137 -0.6 0 0.0 0 0.0 14 55
136 A 139 VAL V E E EJ + 145 0 -102.2 118.7 -179.2 143.2 33.7 153.4 145 -2.8 144 -3.5 0 0.0 145 -1.1 9 44
137 A 140 TYR Y E E EJ - 143 0 -154.6 163.4 -179.7 -150.2 32.2 171.4 135 -0.6 0 0.0 0 0.0 0 0.0 11 34
138 A 141 GLY G e > T - 0 0 -112.1 -150.1 -177.7 -50.4 57.3 96.1 142 -0.6 141 -1.6 0 0.0 0 0.0 8 20
139 A 142 ASP D T T 3 TS+ 0 0 -63.7 -25.1 -179.5 53.5 130.2 45.8 0 0.0 0 0.0 0 0.0 0 0.0 5 14
140 A 143 ASP D T T 3 TS- 0 0 -92.5 4.5 -180.0 -125.4 106.5 68.6 0 0.0 0 0.0 0 0.0 0 0.0 5 20
141 A 144 TYR Y t < T + 0 0 61.2 15.8 179.1 148.6 59.5 50.9 138 -1.6 202 -2.3 0 0.0 0 0.0 9 31
142 A 145 LYS K B e B - 201 0 -84.6 130.4 -179.5 -115.2 53.8 132.9 0 0.0 138 -0.6 0 0.0 0 0.0 11 37
143 A 146 VAL V E E EJ + 137 0 -68.5 118.3 -179.5 175.0 35.1 120.0 200 -3.1 0 0.0 0 0.0 0 0.0 14 43
144 A 147 GLN Q E E E* - 0 0 -93.4 -28.5 -179.6 -15.3 67.5 43.7 136 -3.5 0 0.0 0 0.0 0 0.0 10 33
145 A 148 ASP D E E EJ - 136 0 -166.6 164.8 176.9 -133.4 53.5 167.1 136 -1.1 136 -2.8 0 0.0 0 0.0 10 37
146 A 149 ILE I E E EJ - 135 0 -130.2 123.6 -176.9 -179.8 34.4 175.0 0 0.0 0 0.0 0 0.0 0 0.0 11 45
147 A 150 ILE I E E EJ - 134 0 -125.4 168.6 179.6 -156.3 34.2 141.1 134 -2.1 134 -3.8 0 0.0 0 0.0 10 33
148 A 151 VAL V + 0 0 -115.9 -14.8 -178.0 100.7 67.7 57.9 0 0.0 150 -2.0 0 0.0 0 0.0 8 31
149 A 152 ASP D + 0 0 -78.4 71.0 177.4 77.9 65.7 115.3 0 0.0 0 0.0 0 0.0 0 0.0 5 23
150 A 153 SER S - 0 0 -168.7 155.7 179.0 -153.2 56.1 165.3 148 -2.0 0 0.0 0 0.0 0 0.0 8 23
151 A 154 LYS K S S S+ 0 0 -110.8 -1.9 -179.6 33.9 89.2 69.0 0 0.0 129 -3.4 0 0.0 0 0.0 8 23
152 A 155 ALA A S S S+ 0 0 -154.1 147.9 179.4 74.1 78.3 173.5 0 0.0 0 0.0 0 0.0 0 0.0 9 26
153 A 156 GLY G E E DI S- 126 0 145.5 -172.0 178.8 -31.0 81.2 156.5 126 -2.5 126 -2.5 0 0.0 155 -0.7 10 37
154 A 157 ARG R E E DI - 125 0 -83.2 112.9 -177.1 -163.3 67.6 137.4 0 0.0 135 -2.7 0 0.0 0 0.0 11 50
155 A 158 ILE I B e A - 134 0 -99.8 164.3 174.9 -96.4 32.8 120.3 124 -1.9 157 -0.7 153 -0.7 0 0.0 12 54
156 A 159 LEU L - 0 0 -73.1 118.1 -174.7 -171.0 48.8 137.1 133 -1.9 0 0.0 0 0.0 0 0.0 13 65
157 A 160 SER S - 0 0 -102.1 -0.1 179.3 -92.5 42.1 64.6 155 -0.7 0 0.0 0 0.0 0 0.0 9 59
158 A 161 GLY G S e S+ 0 0 103.6 4.6 177.3 87.7 98.5 56.6 0 0.0 103 -2.5 0 0.0 0 0.0 9 63
159 A 162 VAL V E E AE + 102 0 -139.4 122.2 179.8 146.1 46.7 166.4 0 0.0 122 -2.4 0 0.0 0 0.0 12 68
160 A 163 SER S E E AEH - 101 121 -151.1 158.1 179.3 -145.5 30.3 167.9 101 -1.5 101 -2.5 0 0.0 0 0.0 11 68
161 A 164 PHE F E E AEH - 100 120 -129.5 143.2 -178.5 -157.6 10.4 168.2 120 -2.8 120 -2.3 0 0.0 0 0.0 13 61
162 A 165 TRP W E E AE - 99 0 -128.1 126.4 178.9 -145.2 7.2 168.1 99 -2.0 98 -1.5 0 0.0 99 -1.1 14 59
163 A 166 ASP D h > T - 0 0 -79.8 169.5 -177.8 -101.5 33.3 107.5 0 0.0 167 -2.7 0 0.0 0 0.0 12 44
164 A 167 ALA A H H > TS+ 0 0 -59.4 -52.0 179.8 48.8 118.2 22.5 0 0.0 168 -2.3 0 0.0 0 0.0 10 37
165 A 168 PRO P H H > TS+ 0 0 -57.2 -40.9 -179.5 44.1 116.5 24.1 0 0.0 169 -1.4 0 0.0 0 0.0 7 34
166 A 169 THR T H H > TS+ 0 0 -69.0 -44.5 -179.9 51.8 111.9 23.0 0 0.0 170 -2.5 0 0.0 0 0.0 12 45
167 A 170 ALA A H H X TS+ 0 0 -60.1 -36.8 -179.8 57.1 105.4 31.5 163 -2.7 171 -2.5 0 0.0 0 0.0 12 51
168 A 171 GLU E H H X TS+ 0 0 -61.5 -45.4 179.4 45.0 109.0 21.6 164 -2.3 172 -1.6 0 0.0 0 0.0 9 36
169 A 172 LYS K H H X TS+ 0 0 -64.5 -44.5 -179.7 51.3 112.7 22.3 165 -1.4 173 -1.8 0 0.0 0 0.0 9 37
170 A 173 ILE I H H X TS+ 0 0 -62.1 -37.0 -179.7 54.6 106.0 29.3 166 -2.5 174 -2.4 0 0.0 0 0.0 9 51
171 A 174 VAL V H H X TS+ 0 0 -64.8 -38.8 179.1 51.2 106.8 25.0 167 -2.5 175 -3.2 0 0.0 0 0.0 11 43
172 A 175 SER S H H X TS+ 0 0 -64.2 -37.9 178.8 47.8 111.3 26.5 168 -1.6 176 -2.3 0 0.0 0 0.0 8 35
173 A 176 PHE F H H X TS+ 0 0 -68.4 -36.5 179.8 50.2 112.4 29.3 169 -1.8 177 -2.3 0 0.0 0 0.0 8 38
174 A 177 ILE I H H X TS+ 0 0 -66.1 -47.9 -179.9 49.5 109.6 20.3 170 -2.4 178 -2.7 0 0.0 0 0.0 10 46
175 A 178 ASP D H H X TS+ 0 0 -55.9 -51.0 -179.8 48.3 112.8 18.8 171 -3.2 179 -1.7 0 0.0 0 0.0 8 33
176 A 179 LYS K H H < TS+ 0 0 -57.8 -45.0 -179.6 46.7 112.9 27.0 172 -2.3 0 0.0 0 0.0 0 0.0 8 27
177 A 180 ALA A H H < >>TS+ 0 0 -65.7 -43.0 -178.9 53.2 110.0 23.8 173 -2.3 182 -1.4 0 0.0 180 -1.2 10 35
178 A 181 TYR Y H H < 35TS+ 0 0 -62.5 -31.9 -179.0 40.1 115.7 35.3 174 -2.7 0 0.0 0 0.0 0 0.0 9 31
179 A 182 VAL V T h < 35TS+ 0 0 -103.3 12.9 -179.4 65.0 105.4 75.1 175 -1.7 0 0.0 0 0.0 0 0.0 7 19
180 A 183 SER S T T <5TS- 0 0 -116.3 10.6 179.5 -112.6 106.9 76.9 177 -1.2 0 0.0 0 0.0 0 0.0 7 17
181 A 184 GLY G T T 5TS+ 0 0 62.9 30.0 -179.7 105.6 91.0 37.4 0 0.0 0 0.0 0 0.0 0 0.0 7 17
182 A 185 GLU E t T + 0 0 -145.5 -28.8 -176.6 93.7 56.6 55.9 0 0.0 186 -1.9 0 0.0 0 0.0 10 35
184 A 187 VAL V T T 3 TS+ 0 0 -46.7 -36.1 -178.8 35.6 100.0 39.2 0 0.0 84 -2.7 0 0.0 0 0.0 10 31
185 A 188 ASP D T T 3 TS+ 0 0 -99.8 -0.5 -178.4 112.0 96.7 62.3 0 0.0 0 0.0 0 0.0 0 0.0 8 28
186 A 189 LEU L t < T - 0 0 -77.1 150.9 175.8 -137.5 59.9 110.6 183 -1.9 86 -1.7 0 0.0 0 0.0 12 36
187 A 190 TYR Y t > T - 0 0 -95.7 155.3 178.8 -115.4 30.1 135.0 0 0.0 190 -1.3 0 0.0 0 0.0 8 48
188 A 191 TRP W T T 3 TS+ 0 0 -60.8 -28.8 -180.0 66.5 116.7 31.8 0 0.0 0 0.0 0 0.0 0 0.0 10 62
189 A 192 ASP D T T 3 T 0 0 -61.0 -30.7 179.8 999.9 999.9 37.3 0 0.0 192 -2.6 0 0.0 0 0.0 7 60
190!A 193 ASN N t < T 0 0 -53.6 999.9 999.9 999.9 999.9 40.4 187 -1.3 193 -2.6 0 0.0 0 0.0 8 49
191!A 195 VAL V g > T 0 0 999.9 -46.9 -178.9 999.9 999.9 999.9 0 0.0 194 -1.1 0 0.0 0 0.0 9 59
192 A 196 LYS K G G > T + 0 0 -57.6 -48.4 -177.8 45.6 999.9 24.2 189 -2.6 195 -0.8 0 0.0 0 0.0 9 47
193 A 197 ASP D G G 3 TS+ 0 0 -78.0 -1.8 180.0 30.7 126.2 62.0 190 -2.6 0 0.0 0 0.0 0 0.0 5 37
194 A 198 ASN N G G X TS+ 0 0 -139.7 19.1 -177.4 129.5 76.4 83.9 191 -1.1 197 -2.7 0 0.0 0 0.0 7 33
195 A 199 ILE I G G X T + 0 0 -47.7 -37.6 -179.7 65.7 66.1 36.7 192 -0.8 198 -1.5 0 0.0 0 0.0 12 42
196 A 200 LYS K G G 3 TS+ 0 0 -62.5 -15.6 179.9 46.8 104.4 48.9 0 0.0 0 0.0 0 0.0 0 0.0 6 24
197 A 201 GLU E G G < TS+ 0 0 -103.7 -5.8 -177.2 74.4 104.5 61.5 194 -2.7 0 0.0 0 0.0 0 0.0 5 29
198 A 202 LEU L g < T - 0 0 -116.5 150.8 178.5 -142.9 65.5 146.2 195 -1.5 200 -0.7 0 0.0 0 0.0 9 42
199 A 203 ASP D e + 0 0 -109.5 104.4 -179.9 156.7 37.3 156.9 0 0.0 119 -0.5 0 0.0 0 0.0 10 42
200 A 204 VAL V E E Ag - 119 0 -130.2 144.3 -178.6 -155.1 22.3 167.2 198 -0.7 143 -3.1 0 0.0 0 0.0 10 55
201 A 205 TYR Y E E AgB - 120 142 -120.5 163.1 -179.0 -121.8 13.3 141.4 119 -2.7 121 -2.6 0 0.0 0 0.0 11 47
202 A 206 VAL V E E Ag - 121 0 -109.0 131.8 177.3 -163.9 10.8 152.4 141 -2.3 204 -0.7 0 0.0 0 0.0 13 47
203 A 207 GLU E E E Ag - 122 0 -111.6 103.5 -178.6 -138.3 24.9 159.9 121 -3.0 123 -1.9 0 0.0 0 0.0 9 46
204 A 208 GLU E E E Ag - 123 0 -68.6 117.8 -179.9 -157.2 20.1 120.6 202 -0.7 0 0.0 0 0.0 0 0.0 8 40
205 A 209 LEU L e - 0 0 -96.6 151.2 177.3 -103.0 23.6 132.1 123 -3.2 0 0.0 0 0.0 0 0.0 9 35
206 A 210 GLU E t > T - 0 0 -68.5 142.1 -178.1 -104.0 44.5 118.0 0 0.0 209 -2.5 0 0.0 0 0.0 7 28
207 A 211 GLY G T T 3 TS+ 0 0 -37.6 -41.5 -178.1 44.5 117.1 44.1 0 0.0 0 0.0 0 0.0 0 0.0 8 30
208 A 212 ASN N T T 3 TS+ 0 0 -97.0 20.2 -178.9 97.9 83.7 81.2 0 0.0 0 0.0 0 0.0 0 0.0 7 31
209 A 213 SER S S e < TS+ 0 0 -72.8 -42.1 179.1 29.0 91.6 26.5 206 -2.5 109 -2.0 0 0.0 110 -1.2 10 38
210 A 214 ILE I E E CF S- 108 0 -120.5 132.0 179.2 -158.3 72.5 167.5 0 0.0 212 -0.6 0 0.0 0 0.0 12 47
211 A 215 TYR Y E E CF - 107 0 -115.5 113.4 -179.1 -143.0 14.6 161.7 107 -2.9 107 -2.8 0 0.0 0 0.0 10 51
212 A 216 GLU E E E CF - 106 0 -77.6 133.4 177.7 -157.1 5.6 123.8 210 -0.6 214 -0.8 0 0.0 0 0.0 8 57
213 A 217 ILE I e + 0 0 -111.0 92.2 -178.1 148.7 33.6 148.7 105 -1.7 0 0.0 0 0.0 0 0.0 11 54
214 A 218 ASP D + 0 0 -102.7 -6.0 -179.6 15.4 66.6 62.4 212 -0.8 0 0.0 0 0.0 0 0.0 9 42
215 A 219 SER S S h > TS- 0 0 -158.0 165.6 179.0 -103.0 81.3 165.0 0 0.0 219 -1.9 0 0.0 0 0.0 9 35
216 A 220 VAL V H H > TS+ 0 0 -66.3 -23.2 178.8 60.9 123.2 37.2 0 0.0 220 -2.7 0 0.0 0 0.0 11 34
217 A 221 GLN Q H H > TS+ 0 0 -67.2 -42.7 178.7 48.3 102.6 23.7 0 0.0 221 -2.3 0 0.0 0 0.0 6 26
218 A 222 ASP D H H > TS+ 0 0 -61.3 -41.4 -179.8 51.6 112.2 25.0 0 0.0 222 -2.2 0 0.0 0 0.0 10 35
219 A 223 TYR Y H H X TS+ 0 0 -61.2 -47.3 -179.7 48.8 108.7 23.7 215 -1.9 223 -2.2 0 0.0 0 0.0 11 43
220 A 224 ARG R H H X TS+ 0 0 -62.2 -41.6 179.7 50.2 111.2 25.2 216 -2.7 224 -1.8 0 0.0 0 0.0 8 31
221 A 225 LYS K H H X TS+ 0 0 -63.7 -43.1 179.8 49.9 110.2 23.8 217 -2.3 225 -2.0 0 0.0 0 0.0 8 25
222 A 226 LEU L H H X TS+ 0 0 -62.6 -41.3 -179.9 55.0 106.7 26.9 218 -2.2 226 -3.3 0 0.0 0 0.0 10 34
223 A 227 GLU E H H X TS+ 0 0 -58.4 -42.9 179.7 50.0 107.8 23.2 219 -2.2 227 -1.3 0 0.0 0 0.0 10 29
224 A 228 GLU E H H < TS+ 0 0 -62.0 -41.6 179.4 48.1 112.0 26.1 220 -1.8 0 0.0 0 0.0 0 0.0 7 18
225 A 229 ILE I H H < TS+ 0 0 -64.5 -49.1 -179.5 48.9 110.9 18.1 221 -2.0 0 0.0 0 0.0 0 0.0 6 23
226 A 230 LEU L H H < T 0 0 -64.5 -19.6 178.6 999.9 999.9 43.4 222 -3.3 0 0.0 0 0.0 0 0.0 7 28
227 A 231 LYS K h < T 0 0 41.9 999.9 999.9 999.9 999.9 79.9 223 -1.3 0 0.0 0 0.0 0 0.0 5 14
1jykA.pdb
1JYK TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEE S GGGTTTTSSS GGG EETTEEHHHHHHHHHHHTT EEEEE TTGGGGGGHHHHH EEEE TTTTTS THHHHHGGGGG TTEE Kabs/Sand
chirality +-+----+++--++++++++++--+++--+-+--+++++++++++-++++----++-+++++++++++-+------+++++--++++++++++++-+-- chirality
bends S SS SSSSSS SSS SSSS SSSSSSSSSSSSS SS SSSSSSSSSS S SSSS SSSSSSSSSSS SS bends
turns TTTTTTTTT TTTTT TTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >>3X<><3< >>3<< >33<>>3<< >>3<< >3>X>3><3< >33< >>3XX3>>>XXXXX<<<< >>>4<<< >444< >>>4<<< 4-turns
summary EEEEEE S gGGGgTTTtSSgGGGeEETTEEHHHHHHHHHHHhTt eEEEEEeTgGGGGGhHHHHHh EEEEeTTTTTtthHHHHHhGGGGgTeEE summary
sequence EIRVKAIILAAGLGTRLRPLTENTPKALVQVNQKPLIEYQIEFLKEKGINDIIIIVGYLKEQFDYLKEKYGVRLVFNDKYADYNNFYSLYLVKEELANSY sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEETTEEES S SEEEEE EESS SS EEEE TT BEEEEE SSEEB SEEEE HHHHHHHHHHHHHHHTTT TT TT GGGGGG E Kabs/Sand
chirality ---++---+ -++-+---------+---+----+--+-+-+----++-++-----++----++++++++++++++++-+++++--+ ++++++-+- chirality
bends SS S S S SS SS SS SSS S SSSSSSSSSSSSSSSSSS SS S SS SS bends
turns TTTT TTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33<>33<>>3XX3<< 3-turns
bridge-2 EE HH A HH bridge-2
bridge-1 aaa FFF ggggg II JJJJ BJ*JJJ IIA EEEE g bridge-1
sheets AAA CCC AAAAA DD EEEE EEEEE DD AAAA A sheets
4-turns >>>>XXXXXXXXX<<<< 4-turns
summary EEEeeEEEe S SEEEEEeEESS SS EEEEeTTteEEEEE SSEEe eEEEEhHHHHHHHHHHHHHHHhTTttTTttTTtgGGGGGGgeE summary
sequence VIDADNYLFKNFRNDLTRSTYFSVYREDCTNEWFLVYGDDYKVQDIIVDSKAGRILSGVSFWDAPTAEKIVSFIDKAYVSGEFVDLYWDNVKDNIKELDV sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand EEEE TTSEEE SHHHHHHHHHHH Kabs/Sand
chirality ------+++---++-++++++++++ chirality
bends SSSS SSSSSSSSSSS bends
turns TTTT TTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< 3-turns
bridge-2 B bridge-2
bridge-1 gggg FFF bridge-1
sheets AAAA CCC sheets
4-turns >>>>XXXXX<<<< 4-turns
summary EEEEetTTeEEEe hHHHHHHHHHHHh summary
sequence YVEELEGNSIYEIDSVQDYRKLEEILK sequence
210 220
Messages
chain break between 111(A 113 ) and 112(A 115 )
chain break between 190(A 193 ) and 191(A 195 )