Secondary structure calculation program - copyright by David Keith Smith, 1989
1jjvA.pdb
1JJV TRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 194
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 0 999.9 141.3 163.2 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 33
2 A 2 THR T - 0 0 -46.7 145.3 167.4 -103.4 999.9 105.8 97 -0.5 0 0.0 0 0.0 0 0.0 12 38
3 A 3 TYR Y E E Aa - 101 0 -72.6 132.4 -169.1 -142.1 44.2 136.2 100 -2.6 102 -2.8 0 0.0 5 -0.5 13 45
4 A 4 ILE I E E Aa - 102 0 -114.7 121.8 -178.3 -167.1 17.5 149.0 0 0.0 119 -2.3 0 0.0 120 -1.3 13 58
5 A 5 VAL V E E Aab - 103 120 -107.3 109.1 173.2 -149.7 13.0 157.4 102 -3.0 104 -3.1 3 -0.5 0 0.0 13 65
6 A 6 GLY G E E Aab - 104 121 -74.5 122.8 -178.6 -162.4 13.8 132.7 120 -2.3 122 -3.4 0 0.0 8 -0.5 15 63
7 A 7 LEU L E E Aab + 105 122 -108.2 128.6 172.1 150.7 22.4 158.2 104 -2.8 106 -2.6 0 0.0 0 0.0 16 68
8 A 8 THR T E E A b + 0 123 -146.9 -171.0 -165.6 155.6 11.6 145.4 122 -2.6 124 -2.4 6 -0.5 0 0.0 14 66
9 A 9 GLY G - 0 0 155.4 154.2 -173.8 -75.9 45.0 140.3 0 0.0 0 0.0 0 0.0 0 0.0 12 65
10 A 10 GLY G S t > TS- 0 0 -75.0 168.0 174.9 -63.1 70.0 96.8 0 0.0 13 -2.1 0 0.0 0 0.0 12 58
11 A 11 ILE I T T 3 TS+ 0 0 -47.7 136.7 -179.5 9.0 123.9 102.7 0 0.0 0 0.0 0 0.0 0 0.0 10 51
12 A 12 GLY G T T 3 TS+ 0 0 69.8 7.6 -171.0 120.2 91.3 56.4 0 0.0 0 0.0 0 0.0 0 0.0 10 50
13 A 13 SER S S t < TS- 0 0 -82.1 -21.5 179.5 -98.0 87.1 42.8 10 -2.1 0 0.0 0 0.0 0 0.0 13 51
14 A 14 GLY G h > T + 0 0 113.2 27.8 -177.7 146.6 68.7 48.7 0 0.0 18 -2.3 0 0.0 0 0.0 9 48
15 A 15 LYS K H H > TS+ 0 0 -59.1 -44.5 -176.6 45.9 79.8 20.0 0 0.0 19 -2.9 0 0.0 0 0.0 13 54
16 A 16 THR T H H > TS+ 0 0 -64.9 -42.5 -177.6 52.6 111.1 26.7 0 0.0 20 -2.3 0 0.0 0 0.0 6 46
17 A 17 THR T H H > TS+ 0 0 -60.0 -51.6 176.5 40.7 114.7 25.8 0 0.0 21 -0.9 0 0.0 0 0.0 7 49
18 A 18 ILE I H H X TS+ 0 0 -62.7 -45.2 178.7 55.7 111.3 29.3 14 -2.3 22 -1.6 0 0.0 0 0.0 10 60
19 A 19 ALA A H H X TS+ 0 0 -55.9 -38.6 179.3 56.3 105.2 25.6 15 -2.9 23 -2.6 0 0.0 0 0.0 12 53
20 A 20 ASN N H H X TS+ 0 0 -63.2 -34.5 178.2 54.8 101.0 35.5 16 -2.3 24 -2.0 0 0.0 0 0.0 8 39
21 A 21 LEU L H H < TS+ 0 0 -68.4 -37.1 170.3 47.2 110.6 33.0 17 -0.9 0 0.0 0 0.0 0 0.0 10 40
22 A 22 PHE F H H < >>TS+ 0 0 -66.2 -46.4 177.2 50.0 110.2 24.2 18 -1.6 25 -1.6 0 0.0 27 -1.5 12 48
23 A 23 THR T H H < >5TS+ 0 0 -63.9 -29.1 168.0 65.4 101.2 29.1 19 -2.6 26 -2.1 0 0.0 0 0.0 10 35
24 A 24 ASP D T h < 35TS+ 0 0 -53.5 -28.4 178.5 55.7 97.6 46.9 20 -2.0 0 0.0 0 0.0 0 0.0 7 26
25 A 25 LEU L T T <5TS- 0 0 -86.7 7.0 -174.5 -103.5 126.7 76.8 22 -1.6 0 0.0 0 0.0 0 0.0 6 30
26 A 26 GLY G T T <5TS+ 0 0 77.3 17.7 179.4 147.6 72.8 47.7 23 -2.1 0 0.0 0 0.0 0 0.0 6 27
27 A 27 VAL V t Ac T - 105 0 -110.8 124.5 -174.4 -149.0 15.6 152.1 29 -0.5 35 -2.4 0 0.0 0 0.0 9 49
32 A 32 ALA A H H > TS+ 0 0 -61.5 -36.7 -178.8 52.1 98.0 33.5 105 -3.0 36 -2.1 30 -0.5 0 0.0 12 50
33 A 33 ASP D H H > TS+ 0 0 -71.1 -32.0 175.2 49.7 109.8 33.9 0 0.0 37 -0.7 0 0.0 0 0.0 7 39
34 A 34 VAL V H H > > TS+ 0 0 -67.1 -49.0 177.9 47.3 112.2 19.4 0 0.0 38 -2.4 0 0.0 37 -0.7 8 35
35 A 35 VAL V H H X 3 TS+ 0 0 -57.0 -40.9 -175.9 55.7 107.0 25.0 31 -2.4 39 -2.0 0 0.0 0 0.0 12 38
36 A 36 ALA A H H < 3 TS+ 0 0 -63.6 -25.0 -176.6 50.3 110.2 35.5 32 -2.1 0 0.0 0 0.0 0 0.0 10 45
37 A 37 ARG R H H < X TS+ 0 0 -78.4 -50.7 175.2 50.7 106.3 20.3 34 -0.7 40 -1.3 33 -0.7 0 0.0 8 38
38 A 38 GLU E H H < > TS+ 0 0 -49.9 -35.6 -167.5 67.4 100.4 35.3 34 -2.4 41 -1.7 0 0.0 0 0.0 7 32
39 A 39 VAL V T h < 3 TS+ 0 0 -69.8 -24.4 -179.2 32.7 109.5 45.5 35 -2.0 0 0.0 0 0.0 0 0.0 13 39
40 A 40 VAL V T T < TS+ 0 0 -117.1 24.0 -178.8 149.1 87.1 90.1 37 -1.3 0 0.0 0 0.0 0 0.0 12 43
41 A 41 ALA A t < T - 0 0 -63.2 166.6 -161.6 -82.0 64.5 97.5 38 -1.7 0 0.0 0 0.0 0 0.0 9 27
42 A 42 LYS K S S S+ 0 0 -45.6 -60.2 171.2 29.9 123.9 39.2 0 0.0 44 -1.0 0 0.0 0 0.0 6 21
43 A 43 ASP D S S S+ 0 0 -100.7 95.5 178.5 128.9 92.3 148.3 0 0.0 0 0.0 0 0.0 0 0.0 7 18
44 A 44 SER S h > T - 0 0 -147.1 143.7 -179.1 -129.7 62.4 169.0 42 -1.0 48 -1.9 0 0.0 0 0.0 9 23
45 A 45 PRO P H H > TS+ 0 0 -63.9 -35.2 175.9 53.1 109.8 35.9 0 0.0 49 -1.3 0 0.0 0 0.0 7 25
46 A 46 LEU L H H > TS+ 0 0 -64.5 -43.8 -173.6 52.5 106.8 22.3 0 0.0 50 -2.0 0 0.0 0 0.0 10 38
47 A 47 LEU L H H > TS+ 0 0 -58.0 -48.8 -172.5 52.9 106.3 18.1 0 0.0 51 -2.7 0 0.0 0 0.0 13 38
48 A 48 SER S H H X TS+ 0 0 -65.5 -27.4 171.8 49.9 108.8 34.8 44 -1.9 52 -1.4 0 0.0 0 0.0 9 28
49 A 49 LYS K H H X TS+ 0 0 -74.2 -34.3 177.0 51.7 109.0 29.8 45 -1.3 53 -1.5 0 0.0 0 0.0 8 29
50 A 50 ILE I H H X > TS+ 0 0 -61.9 -50.9 -179.2 50.9 109.6 15.4 46 -2.0 54 -2.6 0 0.0 53 -0.6 10 42
51 A 51 VAL V H H X 3 TS+ 0 0 -57.1 -34.9 177.6 52.4 107.8 34.0 47 -2.7 55 -1.8 0 0.0 0 0.0 10 32
52 A 52 GLU E H H < 3 TS+ 0 0 -69.4 -31.5 -175.6 42.8 114.6 32.8 48 -1.4 0 0.0 0 0.0 0 0.0 8 22
53 A 53 HIS H H H < < TS+ 0 0 -84.6 -35.4 -173.7 22.5 129.5 34.6 49 -1.5 0 0.0 50 -0.6 0 0.0 6 29
54 A 54 PHE F H H < TS- 0 0 -102.2 -33.7 -168.7 -109.0 107.1 36.2 50 -2.6 0 0.0 0 0.0 0 0.0 8 33
55 A 55 GLY G h < > T - 0 0 113.3 153.0 174.4 -82.8 33.4 106.8 51 -1.8 58 -2.0 0 0.0 0 0.0 8 23
56 A 56 ALA A T T 3 TS+ 0 0 -60.7 -25.3 169.5 94.5 111.8 37.4 0 0.0 0 0.0 0 0.0 0 0.0 6 22
57 A 57 GLN Q T T 3 T 0 0 -34.0 -28.2 171.9 999.9 999.9 43.7 0 0.0 0 0.0 0 0.0 0 0.0 5 21
58!A 58 ILE I t < T 0 0 -97.0 999.9 999.9 999.9 999.9 56.3 55 -2.0 60 -3.3 0 0.0 0 0.0 10 28
59!A 65 LEU L 0 0 999.9 123.8 169.6 999.9 999.9 999.9 0 0.0 61 -1.2 0 0.0 0 0.0 8 33
60 A 66 ASN N h > T - 0 0 -76.6 99.1 -166.1 -171.4 999.9 135.0 58 -3.3 64 -2.6 0 0.0 0 0.0 6 23
61 A 67 ARG R H H > TS+ 0 0 -70.7 -34.9 179.3 50.9 81.1 29.7 59 -1.2 65 -2.9 0 0.0 0 0.0 7 32
62 A 68 ALA A H H > TS+ 0 0 -67.8 -41.4 175.8 50.3 110.1 22.9 0 0.0 66 -3.0 0 0.0 0 0.0 6 19
63 A 69 ALA A H H > TS+ 0 0 -60.8 -44.4 178.1 46.0 113.1 20.9 0 0.0 67 -2.6 0 0.0 0 0.0 9 24
64 A 70 LEU L H H X TS+ 0 0 -64.2 -43.3 -179.6 48.8 113.1 17.3 60 -2.6 68 -2.9 0 0.0 0 0.0 10 39
65 A 71 ARG R H H X TS+ 0 0 -60.7 -45.8 176.3 53.1 110.3 20.3 61 -2.9 69 -1.9 0 0.0 0 0.0 8 31
66 A 72 GLU E H H X TS+ 0 0 -50.6 -52.3 -176.6 49.1 108.9 19.7 62 -3.0 70 -0.5 0 0.0 0 0.0 8 22
67 A 73 ARG R H H < > TS+ 0 0 -58.9 -48.5 178.1 55.6 106.3 17.6 63 -2.6 70 -1.9 0 0.0 0 0.0 8 28
68 A 74 VAL V H H < > TS+ 0 0 -45.3 -47.8 -169.4 69.8 94.0 24.4 64 -2.9 71 -1.1 0 0.0 0 0.0 11 30
69 A 75 PHE F H H < 3 TS+ 0 0 -49.9 -25.3 -176.1 88.0 75.8 45.2 65 -1.9 0 0.0 0 0.0 0 0.0 8 23
70 A 76 ASN N T h < < TS- 0 0 -41.7 -60.5 172.7 -38.1 108.0 32.4 67 -1.9 0 0.0 66 -0.5 0 0.0 8 17
71 A 77 HIS H h > X T - 0 0 -160.5 164.5 179.0 -88.8 65.4 161.8 68 -1.1 75 -1.0 0 0.0 74 -0.9 7 15
72 A 78 ASP D H H > 3 TS+ 0 0 -50.9 -4.2 -164.9 81.4 111.2 56.8 0 0.0 76 -1.9 0 0.0 0 0.0 8 17
73 A 79 GLU E H H > 3 TS+ 0 0 -82.4 -48.0 175.6 32.2 94.7 23.6 0 0.0 77 -1.4 0 0.0 0 0.0 8 19
74 A 80 ASP D H H > < TS+ 0 0 -75.4 -29.3 177.1 58.4 118.3 38.2 71 -0.9 78 -2.2 0 0.0 0 0.0 10 28
75 A 81 LYS K H H X TS+ 0 0 -63.2 -45.3 176.0 51.1 104.6 22.9 71 -1.0 79 -3.2 0 0.0 0 0.0 10 25
76 A 82 LEU L H H X TS+ 0 0 -54.9 -46.4 -177.1 49.6 110.1 22.1 72 -1.9 80 -2.9 0 0.0 0 0.0 8 23
77 A 83 TRP W H H X TS+ 0 0 -63.0 -41.5 -177.1 44.8 113.5 27.0 73 -1.4 81 -1.3 0 0.0 0 0.0 8 28
78 A 84 LEU L H H X TS+ 0 0 -70.4 -43.6 -177.8 49.4 113.4 23.9 74 -2.2 82 -3.6 0 0.0 0 0.0 9 42
79 A 85 ASN N H H X TS+ 0 0 -63.6 -38.7 -178.8 56.4 107.0 22.5 75 -3.2 83 -2.2 0 0.0 0 0.0 8 36
80 A 86 ASN N H H < TS+ 0 0 -62.1 -32.1 176.4 37.7 116.7 31.5 76 -2.9 0 0.0 0 0.0 0 0.0 8 25
81 A 87 LEU L H H X TS+ 0 0 -82.1 -48.6 -171.1 30.8 126.2 23.9 77 -1.3 85 -0.7 0 0.0 0 0.0 9 33
82 A 88 LEU L H H X TS+ 0 0 -84.9 -37.7 -169.8 66.3 104.5 31.1 78 -3.6 86 -3.5 0 0.0 0 0.0 11 40
83 A 89 HIS H H H X TS+ 0 0 -58.2 -47.7 178.2 42.6 106.9 19.1 79 -2.2 87 -2.6 0 0.0 0 0.0 8 39
84 A 90 PRO P H H > TS+ 0 0 -63.8 -38.7 176.3 50.8 116.0 23.3 0 0.0 88 -2.2 0 0.0 0 0.0 8 31
85 A 91 ALA A H H X TS+ 0 0 -63.6 -43.5 177.8 47.3 110.8 25.1 81 -0.7 89 -2.1 0 0.0 0 0.0 9 35
86 A 92 ILE I H H X TS+ 0 0 -62.2 -47.7 175.5 53.1 110.5 19.3 82 -3.5 90 -2.7 0 0.0 0 0.0 12 42
87 A 93 ARG R H H X TS+ 0 0 -51.0 -47.9 -177.6 47.6 109.9 24.1 83 -2.6 91 -2.4 0 0.0 0 0.0 9 45
88 A 94 GLU E H H X TS+ 0 0 -65.7 -38.8 -179.6 50.4 110.5 26.0 84 -2.2 92 -2.2 0 0.0 0 0.0 8 37
89 A 95 ARG R H H X TS+ 0 0 -67.6 -37.6 171.8 53.1 109.6 25.8 85 -2.1 93 -2.3 0 0.0 0 0.0 10 37
90 A 96 MET M H H X TS+ 0 0 -56.5 -52.6 177.7 49.4 108.1 18.5 86 -2.7 94 -2.6 0 0.0 0 0.0 11 49
91 A 97 LYS K H H X TS+ 0 0 -53.6 -45.8 177.8 51.4 110.8 24.3 87 -2.4 95 -2.2 0 0.0 0 0.0 9 43
92 A 98 GLN Q H H X TS+ 0 0 -54.0 -51.0 -169.3 46.4 110.8 23.8 88 -2.2 96 -1.6 0 0.0 0 0.0 8 32
93 A 99 LYS K H H < TS+ 0 0 -69.0 -39.1 179.5 50.0 112.9 23.7 89 -2.3 0 0.0 0 0.0 0 0.0 9 41
94 A 100 LEU L H H < > TS+ 0 0 -63.2 -41.5 -179.5 49.9 109.9 25.6 90 -2.6 97 -1.3 0 0.0 0 0.0 12 42
95 A 101 ALA A H H < 3 TS+ 0 0 -70.9 -23.2 175.0 60.3 104.8 41.5 91 -2.2 0 0.0 0 0.0 0 0.0 8 30
96 A 102 GLU E T h < 3 TS+ 0 0 -75.6 -13.2 -171.2 102.9 83.2 61.6 92 -1.6 0 0.0 0 0.0 0 0.0 6 27
97 A 103 GLN Q t < T - 0 0 -83.3 143.6 177.7 -177.6 44.7 130.3 94 -1.3 2 -0.5 0 0.0 0 0.0 10 30
98 A 104 THR T + 0 0 -118.7 1.1 170.0 107.2 47.8 70.2 0 0.0 0 0.0 0 0.0 0 0.0 7 27
99 A 105 ALA A S S S- 0 0 -65.9 160.0 175.9 -107.0 85.9 114.9 0 0.0 0 0.0 0 0.0 0 0.0 8 34
100 A 106 PRO P S e S+ 0 0 -59.3 -42.3 171.9 12.5 100.5 29.4 0 0.0 3 -2.6 0 0.0 0 0.0 9 39
101 A 107 TYR Y E E Aa - 3 0 -138.3 158.9 -174.6 -156.9 65.9 164.3 0 0.0 0 0.0 0 0.0 0 0.0 14 50
102 A 108 THR T E E Aa - 4 0 -131.0 141.1 176.0 -133.0 16.6 167.2 3 -2.8 5 -3.0 0 0.0 104 -0.5 15 57
103 A 109 LEU L E E Aac - 5 29 -98.6 128.2 -168.6 -162.7 17.5 149.2 28 -2.6 30 -2.5 0 0.0 105 -0.7 14 69
104 A 110 PHE F E E Aac - 6 30 -117.3 97.3 -170.5 -158.5 7.7 155.3 5 -3.1 7 -2.8 102 -0.5 106 -0.6 14 68
105 A 111 VAL V E E Aac + 7 31 -91.9 119.6 -175.7 165.5 19.9 138.2 30 -2.1 32 -3.0 103 -0.7 0 0.0 13 62
106 A 112 VAL V e > T - 0 0 -139.5 105.4 -178.7 -163.6 27.9 153.6 7 -2.6 109 -1.8 104 -0.6 0 0.0 11 61
107 A 113 PRO P T T 3 TS+ 0 0 -52.5 -41.2 -174.9 34.3 99.5 27.2 0 0.0 0 0.0 0 0.0 0 0.0 11 57
108 A 114 LEU L T T > 3 TS+ 0 0 -111.1 40.6 -175.5 135.7 75.5 94.7 0 0.0 112 -2.8 0 0.0 0 0.0 10 54
109 A 115 LEU L T T 4 <>TS+ 0 0 -54.8 -45.6 -179.9 30.4 82.1 27.9 106 -1.8 114 -2.4 0 0.0 115 -0.5 12 54
110 A 116 ILE I T T 4 >5TS+ 0 0 -78.2 -46.5 -169.3 52.1 118.9 20.9 0 0.0 113 -1.6 0 0.0 0 0.0 9 44
111 A 117 GLU E T T 4 35TS+ 0 0 -65.4 -35.5 -177.4 42.2 114.6 31.7 0 0.0 0 0.0 0 0.0 0 0.0 8 39
112 A 118 ASN N T T < 35TS- 0 0 -96.4 8.5 170.3 -119.5 111.5 74.3 108 -2.8 0 0.0 0 0.0 0 0.0 6 37
113 A 119 LYS K T T <5T + 0 0 60.5 49.3 179.3 139.5 67.5 28.3 110 -1.6 0 0.0 0 0.0 0 0.0 8 35
114 A 120 LEU L g > T + 0 0 -64.1 -26.9 175.2 67.3 67.8 41.4 109 -0.5 118 -1.0 0 0.0 0 0.0 9 42
116 A 122 ALA A G G 3 TS+ 0 0 -63.6 -19.5 -173.3 64.4 91.8 43.0 0 0.0 0 0.0 0 0.0 0 0.0 6 33
117 A 123 LEU L G G < TS+ 0 0 -82.6 -15.2 -176.7 58.4 98.7 51.2 114 -1.7 0 0.0 0 0.0 0 0.0 7 46
118 A 124 CYS C g < T - 0 0 -114.7 161.1 175.7 -138.6 70.0 142.5 115 -1.0 0 0.0 0 0.0 0 0.0 12 51
119 A 125 ASP D S S S+ 0 0 -82.3 -28.4 -168.9 4.0 86.3 39.6 4 -2.3 0 0.0 0 0.0 0 0.0 9 43
120 A 126 ARG R E E Ab S- 5 0 -159.5 155.9 -172.4 -121.5 71.4 169.4 4 -1.3 6 -2.3 0 0.0 122 -0.5 10 49
121 A 127 ILE I E E Ab - 6 0 -121.0 124.2 171.6 -166.7 14.8 156.7 0 0.0 159 -2.6 0 0.0 160 -2.5 14 50
122 A 128 LEU L E E Abd - 7 160 -102.1 119.8 171.1 -165.0 12.2 159.8 6 -3.4 8 -2.6 120 -0.5 0 0.0 13 64
123 A 129 VAL V E E Abd - 8 161 -104.2 130.3 168.2 -148.3 16.2 155.0 160 -2.5 162 -2.2 0 0.0 125 -0.7 14 59
124 A 130 VAL V E E A d - 0 162 -91.4 116.5 -167.8 -159.0 30.1 151.1 8 -2.4 0 0.0 0 0.0 0 0.0 15 64
125 A 131 ASP D E E A d + 0 163 -104.9 134.0 170.0 149.9 25.0 143.8 162 -2.5 164 -2.7 123 -0.7 0 0.0 14 52
126 A 132 VAL V - 0 0 -147.3 168.3 176.6 -92.5 46.7 161.0 0 0.0 0 0.0 0 0.0 0 0.0 10 45
127 A 133 SER S h > T - 0 0 -75.9 160.5 174.1 -111.4 36.5 111.6 0 0.0 131 -2.5 0 0.0 0 0.0 8 38
128 A 134 PRO P H H > TS+ 0 0 -56.5 -38.9 178.5 56.4 120.7 25.1 0 0.0 132 -2.3 0 0.0 0 0.0 7 40
129 A 135 GLN Q H H > TS+ 0 0 -60.9 -39.7 176.1 48.7 107.8 23.0 0 0.0 133 -2.5 0 0.0 0 0.0 6 32
130 A 136 THR T H H > TS+ 0 0 -62.3 -45.0 -179.5 55.0 106.7 18.3 0 0.0 134 -3.2 0 0.0 0 0.0 11 31
131 A 137 GLN Q H H X TS+ 0 0 -52.7 -49.7 -178.6 45.0 111.8 20.2 127 -2.5 135 -2.3 0 0.0 0 0.0 13 45
132 A 138 LEU L H H X TS+ 0 0 -60.5 -45.3 179.8 47.4 115.2 21.3 128 -2.3 136 -1.0 0 0.0 0 0.0 12 33
133 A 139 ALA A H H < > TS+ 0 0 -62.8 -46.9 -177.0 43.4 115.1 23.2 129 -2.5 136 -0.5 0 0.0 0 0.0 7 29
134 A 140 ARG R H H < 3 TS+ 0 0 -69.7 -35.5 -174.0 58.2 109.0 28.9 130 -3.2 0 0.0 0 0.0 0 0.0 8 35
135 A 141 SER S H H < 3 T 0 0 -73.9 -15.4 174.6 999.9 999.9 45.6 131 -2.3 0 0.0 0 0.0 0 0.0 8 31
136!A 142 ALA A h < < T 0 0 -92.7 999.9 999.9 999.9 999.9 41.1 132 -1.0 0 0.0 133 -0.5 0 0.0 6 21
137!A 148 ASN N h > T 0 0 999.9 -59.7 167.6 999.9 999.9 999.9 0 0.0 141 -2.7 0 0.0 0 0.0 5 18
138 A 149 PHE F H H > T + 0 0 -44.6 -48.8 179.5 49.6 999.9 21.8 0 0.0 142 -2.2 0 0.0 0 0.0 7 20
139 A 150 GLU E H H > TS+ 0 0 -58.5 -56.5 177.3 48.3 109.7 15.9 0 0.0 143 -1.6 0 0.0 0 0.0 6 19
140 A 151 GLN Q H H > TS+ 0 0 -51.8 -42.8 -179.8 49.7 111.7 29.5 0 0.0 144 -1.9 0 0.0 0 0.0 7 21
141 A 152 ILE I H H X TS+ 0 0 -66.1 -42.9 -178.2 57.1 106.2 21.9 137 -2.7 145 -3.4 0 0.0 0 0.0 11 27
142 A 153 GLN Q H H X TS+ 0 0 -59.4 -39.6 177.2 49.2 105.4 26.6 138 -2.2 146 -2.0 0 0.0 0 0.0 9 28
143 A 154 ARG R H H X TS+ 0 0 -65.2 -45.8 172.2 51.5 110.5 22.8 139 -1.6 147 -1.7 0 0.0 0 0.0 8 23
144 A 155 ILE I H H X > TS+ 0 0 -51.5 -50.3 -179.2 48.2 110.8 13.2 140 -1.9 147 -0.8 0 0.0 148 -0.8 9 31
145 A 156 MET M H H < > TS+ 0 0 -60.5 -31.8 -177.7 58.8 106.0 30.7 141 -3.4 148 -0.8 0 0.0 0 0.0 10 39
146 A 157 ASN N H H < 3 TS+ 0 0 -67.1 -28.7 -178.5 47.5 106.5 29.6 142 -2.0 0 0.0 0 0.0 0 0.0 7 28
147 A 158 SER S H H < < TS+ 0 0 -89.1 -4.5 178.2 76.6 102.3 59.1 143 -1.7 0 0.0 144 -0.8 0 0.0 6 27
148 A 159 GLN Q S h < < TS- 0 0 -100.7 159.8 177.0 -85.0 96.5 128.9 145 -0.8 0 0.0 144 -0.8 0 0.0 9 37
149 A 160 VAL V - 0 0 -59.4 157.8 -178.6 -99.1 52.4 102.8 0 0.0 0 0.0 0 0.0 0 0.0 11 40
150 A 161 SER S h > T - 0 0 -72.5 164.4 172.7 -108.2 29.4 107.2 0 0.0 154 -2.4 0 0.0 0 0.0 6 38
151 A 162 GLN Q H H > TS+ 0 0 -54.7 -46.3 -178.8 49.7 121.0 20.9 0 0.0 155 -2.6 0 0.0 0 0.0 10 44
152 A 163 GLN Q H H > TS+ 0 0 -60.4 -45.9 -176.5 47.9 110.8 24.9 0 0.0 156 -1.7 0 0.0 0 0.0 6 27
153 A 164 GLU E H H > TS+ 0 0 -62.8 -45.4 177.8 48.8 112.1 23.0 0 0.0 157 -1.6 0 0.0 0 0.0 8 33
154 A 165 ARG R H H X TS+ 0 0 -56.9 -46.6 -179.5 51.9 111.5 24.0 150 -2.4 158 -1.3 0 0.0 0 0.0 12 46
155 A 166 LEU L H H < TS+ 0 0 -63.0 -33.4 -176.9 53.5 104.9 34.4 151 -2.6 0 0.0 0 0.0 0 0.0 10 36
156 A 167 LYS K H H < TS+ 0 0 -73.7 -28.2 174.8 50.2 110.0 32.4 152 -1.7 0 0.0 0 0.0 0 0.0 6 26
157 A 168 TRP W H H < TS+ 0 0 -71.0 -28.7 -171.4 101.7 92.9 37.5 153 -1.6 0 0.0 0 0.0 0 0.0 7 39
158 A 169 ALA A h < T - 0 0 -67.0 139.6 164.9 -176.2 44.5 105.3 154 -1.3 0 0.0 0 0.0 0 0.0 11 43
159 A 170 ASP D S S S+ 0 0 -91.1 -39.4 174.0 23.2 85.4 41.7 121 -2.6 0 0.0 0 0.0 0 0.0 8 34
160 A 171 ASP D E E Ad S- 122 0 -127.2 149.7 -177.4 -164.0 71.9 164.8 121 -2.5 123 -2.5 0 0.0 0 0.0 8 45
161 A 172 VAL V E E Ad - 123 0 -133.5 128.8 167.6 -174.0 8.7 172.7 0 0.0 0 0.0 0 0.0 0 0.0 10 45
162 A 173 ILE I E E Ad - 124 0 -117.8 133.6 -172.2 -138.8 24.0 177.7 123 -2.2 125 -2.5 0 0.0 0 0.0 10 53
163 A 174 ASN N E E Ad + 125 0 -95.8 133.6 -178.3 178.4 21.9 141.0 0 0.0 0 0.0 0 0.0 0 0.0 8 48
164 A 175 ASN N e + 0 0 -124.6 23.3 176.6 109.8 46.5 86.6 125 -2.7 0 0.0 0 0.0 0 0.0 11 50
165 A 176 ASP D + 0 0 -67.3 -36.6 -174.8 79.2 60.3 35.2 0 0.0 0 0.0 0 0.0 0 0.0 8 37
166 A 177 ALA A S S S- 0 0 -75.6 158.8 -177.7 -95.8 94.1 116.2 0 0.0 0 0.0 0 0.0 0 0.0 7 31
167 A 178 GLU E h > > T - 0 0 -69.0 145.6 175.9 -121.7 27.6 107.4 0 0.0 171 -2.2 0 0.0 170 -0.8 8 29
168 A 179 LEU L H H > 3 TS+ 0 0 -52.7 -37.2 -170.3 71.2 105.0 27.5 0 0.0 172 -2.6 0 0.0 0 0.0 6 30
169 A 180 ALA A H H 4 3 TS+ 0 0 -53.4 -42.2 179.0 20.8 116.2 32.1 0 0.0 0 0.0 0 0.0 0 0.0 5 13
170 A 181 GLN Q H H 4 < TS+ 0 0 -90.3 -37.4 -164.2 40.1 131.5 37.7 167 -0.8 0 0.0 0 0.0 0 0.0 7 14
171 A 182 ASN N H H X TS+ 0 0 -104.0 -5.7 -178.4 96.6 80.4 55.7 167 -2.2 175 -2.5 0 0.0 0 0.0 9 22
172 A 183 LEU L H H X TS+ 0 0 -53.0 -45.7 179.1 52.5 84.9 27.3 168 -2.6 176 -2.8 0 0.0 0 0.0 9 27
173 A 184 PRO P H H > TS+ 0 0 -59.7 -36.8 178.3 46.9 111.4 25.6 0 0.0 177 -2.3 0 0.0 0 0.0 7 23
174 A 185 HIS H H H > TS+ 0 0 -72.4 -34.8 176.8 52.5 111.2 28.8 0 0.0 178 -2.0 0 0.0 0 0.0 7 26
175 A 186 LEU L H H X TS+ 0 0 -62.3 -40.9 -177.9 49.3 109.6 20.6 171 -2.5 179 -2.5 0 0.0 0 0.0 10 40
176 A 187 GLN Q H H X TS+ 0 0 -65.2 -41.3 -179.9 51.2 109.8 22.7 172 -2.8 180 -2.7 0 0.0 0 0.0 9 35
177 A 188 GLN Q H H X TS+ 0 0 -61.9 -38.1 -174.5 50.2 108.7 26.9 173 -2.3 181 -2.6 0 0.0 0 0.0 8 26
178 A 189 LYS K H H X TS+ 0 0 -70.1 -38.8 176.9 50.6 110.3 18.8 174 -2.0 182 -2.9 0 0.0 0 0.0 9 34
179 A 190 VAL V H H X TS+ 0 0 -62.4 -44.1 177.0 50.8 109.6 19.6 175 -2.5 183 -3.5 0 0.0 0 0.0 11 45
180 A 191 LEU L H H X TS+ 0 0 -59.7 -42.8 177.2 49.3 111.2 19.8 176 -2.7 184 -2.7 0 0.0 0 0.0 8 32
181 A 192 GLU E H H X TS+ 0 0 -62.3 -44.4 178.6 44.4 113.6 20.6 177 -2.6 185 -2.3 0 0.0 0 0.0 8 25
182 A 193 LEU L H H X TS+ 0 0 -63.7 -42.5 177.3 56.8 110.5 18.7 178 -2.9 186 -3.6 0 0.0 0 0.0 8 46
183 A 194 HIS H H H X TS+ 0 0 -50.1 -53.5 179.9 45.8 108.8 17.8 179 -3.5 187 -2.1 0 0.0 0 0.0 9 47
184 A 195 GLN Q H H X TS+ 0 0 -61.0 -40.0 175.9 49.8 113.7 23.7 180 -2.7 188 -1.7 0 0.0 0 0.0 8 31
185 A 196 PHE F H H X TS+ 0 0 -64.5 -38.8 179.4 51.3 108.8 22.7 181 -2.3 189 -2.0 0 0.0 0 0.0 8 34
186 A 197 TYR Y H H X TS+ 0 0 -69.0 -34.3 175.3 52.7 107.3 27.8 182 -3.6 190 -2.2 0 0.0 0 0.0 10 43
187 A 198 LEU L H H X TS+ 0 0 -64.7 -40.9 174.5 49.5 110.1 27.0 183 -2.1 191 -2.2 0 0.0 0 0.0 10 33
188 A 199 GLN Q H H X TS+ 0 0 -61.9 -34.5 -177.8 51.1 109.8 31.0 184 -1.7 192 -2.6 0 0.0 0 0.0 8 24
189 A 200 GLN Q H H X TS+ 0 0 -73.4 -34.8 176.6 49.9 109.9 30.5 185 -2.0 193 -1.0 0 0.0 0 0.0 9 31
190 A 201 ALA A H H < TS+ 0 0 -66.8 -46.0 177.4 49.8 110.1 24.6 186 -2.2 0 0.0 0 0.0 0 0.0 12 29
191 A 202 GLU E H H < > TS+ 0 0 -57.5 -50.3 177.3 58.5 104.8 14.8 187 -2.2 194 -3.2 0 0.0 0 0.0 8 21
192 A 203 ASN N H H < 3 TS+ 0 0 -51.7 -30.1 171.0 67.2 92.9 39.5 188 -2.6 0 0.0 0 0.0 0 0.0 6 18
193 A 204 LYS K T h < 3 T 0 0 -63.2 -14.4 173.1 999.9 999.9 51.8 189 -1.0 0 0.0 0 0.0 0 0.0 6 22
194 A 205 ASN N t < T 0 0 -120.2 999.9 999.9 999.9 999.9 63.7 191 -3.2 0 0.0 0 0.0 0 0.0 4 15
1jjvA.pdb
1JJV TRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEE STTS HHHHHHHHHTTT EEEHHHHHHHTT SS HHHHHHHHHH TT HHHHHHHHHT HHHHHHHHHHHHHHHHHHHHHHHHT SS Kabs/Sand
chirality -----++--++-+++++++++++-+-----+++++++++-++-+++++++++--+ -+++++++++--+++++++++++++++++++++++++-+-+ chirality
bends SSSS SSSSSSSSSSSS SSSSSSSSS SS SSSSSSSSSS S SSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSSSSS SS bends
turns TTTTTTTTTTTTTTTTTT TTTTTTTTTTT TTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >>3<< >33X>3<< >33< >33< >>333< 3-turns
bridge-2 bbbb bridge-2
bridge-1 aaaaa ccc bridge-1
sheets AAAAAA AAA sheets
4-turns >>>>XXX<<<< >>>>X<<<< >>>>XXXX<<<< >>>>XXX<<<<>>>>XXXXXXXXXXXXX<<<< 4-turns
summary EEEEEE tTTthHHHHHHHHHhTTteEEEHHHHHHHhTtSShHHHHHHHHHHhTTt hHHHHHHHHHhhHHHHHHHHHHHHHHHHHHHHHHHHht Se summary
sequence MTYIVGLTGGIGSGKTTIANLFTDLGVPLVDADVVAREVVAKDSPLLSKIVEHFGAQILNRAALRERVFNHDEDKLWLNNLLHPAIRERMKQKLAEQTAP sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEEE TTTTTTT GGG SEEEEEE HHHHHHHH HHHHHHHHHHS HHHHHHH SEEEE S HHHHHHHHHHHHHHHHHHHHHHHHHT Kabs/Sand
chirality ----+-+++++-+++++-+-----+--+++++++ ++++++++++---+++++++-+---+++--+++++++++++++++++++++++++ chirality
bends SSSSSS SS SS SSSSSSS SSSSSSSSSS SSSSSSS SS S SSSSSSSSSSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTT TTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns >33<>33<>>3<< >33< >>3<< >33< >33< 3-turns
bridge-2 ccc dddd bridge-2
bridge-1 aaaaa bbbb dddd bridge-1
sheets AAAAA AAAAAA AAAA sheets
4-turns >444< >>>>XX<<<<>>>>XXXX<<<< >>>>X<<<< >>44XX>>XXXXXXXXXXXXXXX<<<< 4-turns
summary EEEEEeTTTTTTTgGGGgSEEEEEE hHHHHHHHHhhHHHHHHHHHHh hHHHHHHHhSEEEEe ShHHHHHHHHHHHHHHHHHHHHHHHHHht summary
sequence YTLFVVPLLIENKLTALCDRILVVDVSPQTQLARSANFEQIQRIMNSQVSQQERLKWADDVINNDAELAQNLPHLQQKVLELHQFYLQQAENKN sequence
110 120 130 140 150 160 170 180 190
Messages
chain break between 58(A 58 ) and 59(A 65 )
chain break between 136(A 142 ) and 137(A 148 )