Secondary structure calculation program - copyright by David Keith Smith, 1989
2xat-.pdb
2XAT ACETYLTRANSFERASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 208
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 3 ASN N 0 0 999.9 127.5 -179.7 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 23
2 4 TYR Y + 0 0 -57.9 -23.2 -178.5 60.9 999.9 43.0 35 -2.0 0 0.0 0 0.0 0 0.0 7 30
3 5 PHE F - 0 0 -111.6 144.8 -178.6 -154.4 67.9 148.5 0 0.0 0 0.0 0 0.0 0 0.0 12 29
4 6 GLU E S S S+ 0 0 -88.2 -21.5 -179.4 10.9 77.9 44.5 0 0.0 0 0.0 0 0.0 0 0.0 7 20
5 7 SER S t > T - 0 0 -156.5 151.5 -179.9 -125.8 61.4 176.0 0 0.0 8 -1.3 0 0.0 0 0.0 7 20
6 8 PRO P T T 3 TS+ 0 0 -69.3 -18.3 -178.5 59.8 109.9 40.9 0 0.0 0 0.0 0 0.0 0 0.0 10 26
7 9 PHE F T T 3 TS+ 0 0 -96.1 17.4 179.6 51.4 101.9 79.8 0 0.0 0 0.0 0 0.0 0 0.0 5 23
8 10 ARG R t < T - 0 0 -157.5 105.5 -179.4 -175.5 62.2 138.9 5 -1.3 0 0.0 0 0.0 0 0.0 8 30
9 11 GLY G - 0 0 -92.4 178.1 -179.8 -116.6 23.3 109.5 0 0.0 0 0.0 0 0.0 0 0.0 12 41
10 12 LYS K E E AA - 29 0 -122.8 145.7 -179.0 -92.1 32.2 158.9 29 -1.7 29 -1.6 0 0.0 0 0.0 10 41
11 13 LEU L E E AA - 28 0 -47.5 151.6 179.6 -133.0 24.4 88.7 0 0.0 0 0.0 0 0.0 0 0.0 10 39
12 14 LEU L S e > > TS+ 0 0 -73.0 -44.0 -179.2 61.7 106.7 22.2 27 -2.2 16 -2.6 0 0.0 15 -2.3 13 50
13 15 SER S T T 4 3 TS+ 0 0 -54.7 -20.2 -179.2 49.6 104.9 46.3 0 0.0 0 0.0 0 0.0 0 0.0 11 33
14 16 GLU E T T 4 3 TS+ 0 0 -103.7 4.1 179.9 27.6 121.0 67.1 0 0.0 0 0.0 0 0.0 0 0.0 6 30
15 17 GLN Q T T 4 < TS+ 0 0 -135.7 -20.6 179.4 103.2 88.3 57.3 12 -2.3 0 0.0 0 0.0 0 0.0 10 37
16 18 VAL V t < T + 0 0 -64.1 151.9 -179.4 160.1 32.7 110.0 12 -2.6 0 0.0 0 0.0 0 0.0 11 42
17 19 SER S + 0 0 -147.1 -26.5 178.6 101.5 36.5 62.9 0 0.0 0 0.0 0 0.0 0 0.0 6 34
18 20 ASN N t > T - 0 0 -68.2 130.7 -179.9 -137.2 68.6 121.7 0 0.0 21 -1.7 0 0.0 0 0.0 9 36
19 21 PRO P T T 3 TS+ 0 0 -63.0 -16.1 -179.3 63.7 99.9 46.5 0 0.0 0 0.0 0 0.0 0 0.0 6 33
20 22 ASN N T e 3 TS+ 0 0 -93.2 12.4 178.4 84.2 84.1 73.0 0 0.0 55 -1.8 0 0.0 22 -0.6 11 41
21 23 ILE I E E Bb < T - 55 0 -115.1 109.3 179.8 -170.9 59.6 160.4 18 -1.7 23 -0.7 0 0.0 0 0.0 12 53
22 24 ARG R E E Bb - 56 0 -103.8 106.4 -179.3 -172.9 10.1 149.7 55 -1.8 57 -2.4 20 -0.6 0 0.0 9 43
23 25 VAL V E E Bb - 57 0 -101.9 152.3 179.9 -136.2 12.6 135.3 21 -0.7 0 0.0 0 0.0 0 0.0 12 44
24 26 GLY G e > T - 0 0 -95.6 177.1 -178.0 -67.3 39.1 112.5 58 -1.2 27 -0.5 57 -0.8 0 0.0 11 43
25 27 ARG R T T 3 TS+ 0 0 -68.7 149.0 178.7 2.0 109.9 104.7 0 0.0 60 -2.6 0 0.0 0 0.0 8 35
26 28 TYR Y T T 3 TS+ 0 0 64.3 -18.4 178.2 135.8 91.2 78.1 0 0.0 0 0.0 0 0.0 0 0.0 10 37
27 29 SER S e < T + 0 0 -56.8 142.6 -179.4 176.9 33.9 107.9 24 -0.5 12 -2.2 0 0.0 0 0.0 15 47
28 30 TYR Y E E AAc - 11 62 -148.8 171.0 -178.7 -142.6 29.1 159.8 61 -2.2 63 -2.7 0 0.0 0 0.0 13 52
29 31 TYR Y E E AAc - 10 63 -141.3 126.9 179.6 -165.2 4.3 172.0 10 -1.6 10 -1.7 0 0.0 31 -0.7 13 60
30 32 SER S E E A c + 0 64 -114.6 93.7 -178.7 153.0 25.3 147.2 63 -1.9 65 -0.8 0 0.0 0 0.0 13 47
31 33 GLY G g > T + 0 0 -120.1 53.3 179.5 133.6 16.5 108.4 29 -0.7 34 -1.4 0 0.0 0 0.0 15 45
32 34 TYR Y G G > TS+ 0 0 -64.8 -34.8 -177.8 61.0 75.2 31.7 0 0.0 35 -0.9 0 0.0 0 0.0 14 33
33 35 TYR Y G G 3 TS+ 0 0 -77.2 7.9 179.1 34.1 114.2 69.1 0 0.0 0 0.0 0 0.0 0 0.0 7 32
34 36 HIS H G G < TS- 0 0 -141.4 5.3 177.1 -147.3 92.6 77.3 31 -1.4 36 -2.6 0 0.0 0 0.0 7 33
35 37 GLY G g < T + 0 0 50.4 -23.0 -177.8 108.7 57.7 84.3 32 -0.9 2 -2.0 0 0.0 0 0.0 9 30
36 38 HIS H S S S- 0 0 -91.2 152.5 178.3 -108.1 70.7 124.9 34 -2.6 0 0.0 0 0.0 0 0.0 10 38
37 39 SER S g > T - 0 0 -66.4 160.8 -177.6 -95.9 42.0 101.2 0 0.0 40 -1.3 0 0.0 0 0.0 10 42
38 40 PHE F G G > > TS+ 0 0 -50.7 -33.0 -178.5 76.5 114.8 36.5 0 0.0 41 -2.8 0 0.0 42 -0.6 11 57
39 41 ASP D G G 4 > TS+ 0 0 -46.3 -48.7 -178.4 52.7 90.4 29.0 0 0.0 42 -1.4 0 0.0 0 0.0 10 50
40 42 ASP D G G 4 < TS+ 0 0 -71.3 0.5 179.2 75.0 93.3 62.3 37 -1.3 0 0.0 0 0.0 0 0.0 7 44
41 43 CYS C G e 4 < TS+ 0 0 -80.9 -27.6 178.3 73.7 80.8 39.7 38 -2.8 69 -2.6 0 0.0 43 -1.3 10 57
42 44 ALA A E E T - 30 0 -74.2 153.5 -178.6 -75.5 35.4 108.4 117 -2.1 67 -1.8 62 -0.6 0 0.0 13 54
65 67 SER S T e 3 TS+ 0 0 -47.2 141.1 178.5 13.1 113.1 91.7 30 -0.8 120 -3.1 0 0.0 0 0.0 13 49
66 68 GLY G T T 3 TS+ 0 0 72.1 0.6 179.6 157.8 81.3 62.7 0 0.0 0 0.0 0 0.0 0 0.0 11 44
67 69 ALA A t < T - 0 0 -52.6 155.2 -179.3 -159.4 23.9 99.3 64 -1.8 0 0.0 0 0.0 0 0.0 13 54
68 70 ALA A E E C g - 0 122 -151.0 130.8 -179.6 -160.1 20.6 162.7 121 -2.0 123 -2.6 0 0.0 70 -0.7 11 57
69 71 PHE F E E Cdg - 42 123 -111.0 104.4 179.5 -145.9 18.2 153.0 41 -2.6 43 -1.4 0 0.0 71 -0.5 12 62
70 72 ILE I E E Cd + 43 0 -70.7 117.3 -179.4 171.8 31.4 124.1 123 -2.3 0 0.0 68 -0.7 0 0.0 12 48
71 73 MET M e + 0 0 -110.5 -161.5 179.6 75.7 40.1 102.6 43 -1.8 0 0.0 69 -0.5 0 0.0 12 50
72 74 ALA A S t > TS- 0 0 61.7 33.6 178.9 -117.2 87.5 37.4 0 0.0 75 -2.8 0 0.0 0 0.0 12 45
73 75 GLY G T T 3 TS- 0 0 43.0 -125.3 -179.2 -10.5 85.0 96.1 0 0.0 0 0.0 0 0.0 0 0.0 13 40
74 76 ASN N T T > TS- 0 0 -82.8 -2.9 178.9 -131.8 84.4 62.4 104 -1.4 77 -2.0 0 0.0 0 0.0 11 40
75 77 GLN Q T T < T - 0 0 59.4 24.4 178.9 -59.5 67.4 41.1 72 -2.8 0 0.0 0 0.0 0 0.0 7 38
76 78 GLY G T T 3 TS+ 0 0 87.2 -4.7 180.0 124.1 107.1 66.5 0 0.0 0 0.0 0 0.0 0 0.0 10 33
77 79 HIS H t < T - 0 0 -91.6 136.6 179.7 -165.5 41.6 138.8 74 -2.0 0 0.0 0 0.0 0 0.0 10 29
78 80 ARG R t > T - 0 0 -126.1 103.1 -178.5 -167.5 12.6 152.4 0 0.0 81 -1.9 0 0.0 0 0.0 10 25
79 81 ALA A T T 3 TS+ 0 0 -57.4 -26.2 -178.0 59.4 88.2 37.7 0 0.0 0 0.0 0 0.0 0 0.0 7 18
80 82 GLU E T T 3 TS+ 0 0 -86.7 3.9 177.4 81.7 89.5 68.4 0 0.0 0 0.0 0 0.0 0 0.0 6 17
81 83 TRP W S t < TS- 0 0 -100.0 167.8 -179.0 -101.4 97.8 127.9 78 -1.9 0 0.0 0 0.0 0 0.0 6 19
82 84 ALA A S S S+ 0 0 -62.4 -19.6 -179.2 31.7 109.2 43.5 0 0.0 0 0.0 0 0.0 0 0.0 5 15
83 85 SER S - 0 0 -146.5 124.7 -179.6 -157.5 59.1 162.4 0 0.0 0 0.0 0 0.0 0 0.0 7 22
84 86 THR T + 0 0 -79.8 10.6 179.8 119.3 60.7 74.6 0 0.0 0 0.0 0 0.0 0 0.0 9 23
85 87 PHE F S S S- 0 0 -81.6 130.1 -179.8 -128.0 70.8 130.9 0 0.0 87 -2.3 0 0.0 0 0.0 5 27
86 88 PRO P g > > T + 0 0 -75.1 57.9 -180.0 161.2 43.5 105.6 0 0.0 89 -2.3 0 0.0 90 -0.9 10 32
87 89 PHE F G G 4 > T + 0 0 -42.6 -51.7 -178.0 59.0 69.5 29.2 85 -2.3 90 -1.4 0 0.0 0 0.0 10 28
88 90 HIS H G G 4 3 TS+ 0 0 -54.5 -26.5 -177.7 51.7 105.1 39.4 0 0.0 0 0.0 0 0.0 0 0.0 12 27
89 91 PHE F G G 4 < TS+ 0 0 -88.4 -18.1 178.3 80.9 85.3 45.5 86 -2.3 91 -2.2 0 0.0 0 0.0 7 27
90 92 MET M g < X T + 0 0 -84.7 68.0 -178.4 166.0 56.9 117.0 87 -1.4 93 -1.8 86 -0.9 0 0.0 8 23
91 93 HIS H T T 3 T + 0 0 -60.6 -11.2 179.9 71.4 61.4 55.0 89 -2.2 0 0.0 0 0.0 0 0.0 9 18
92 94 GLU E T T 3 TS+ 0 0 -83.6 -13.4 178.2 69.6 86.1 50.7 0 0.0 0 0.0 0 0.0 0 0.0 4 13
93 95 GLU E g X T - 0 0 -106.9 116.9 180.0 -156.3 68.5 157.4 90 -1.8 96 -0.8 0 0.0 0 0.0 7 14
94 96 PRO P G G > TS+ 0 0 -56.8 -45.1 -179.3 68.7 87.8 25.9 0 0.0 97 -1.8 0 0.0 0 0.0 6 14
95 97 ALA A G G 3 TS+ 0 0 -42.7 -38.6 -178.7 56.6 98.4 30.0 0 0.0 0 0.0 0 0.0 0 0.0 5 15
96 98 PHE F G G < TS+ 0 0 -87.6 37.9 -178.3 108.0 77.9 96.3 93 -0.8 0 0.0 0 0.0 0 0.0 10 19
97 99 ALA A S g < TS+ 0 0 -79.5 -60.9 -178.8 47.6 72.4 10.9 94 -1.8 0 0.0 0 0.0 0 0.0 9 17
98 100 GLY G S S S+ 0 0 -59.3 -5.0 179.9 135.2 83.4 56.8 0 0.0 0 0.0 0 0.0 0 0.0 6 17
99 101 ALA A - 0 0 -46.9 128.4 179.4 -132.5 53.8 99.4 0 0.0 0 0.0 0 0.0 0 0.0 7 25
100 102 VAL V - 0 0 -87.5 152.7 -179.5 -104.1 22.5 127.1 0 0.0 102 -0.8 0 0.0 0 0.0 6 26
101 103 ASN N - 0 0 -79.2 109.2 -179.0 -174.5 31.6 129.4 0 0.0 0 0.0 0 0.0 0 0.0 8 29
102 104 GLY G + 0 0 -86.1 9.0 -179.3 125.8 41.0 69.7 100 -0.8 0 0.0 0 0.0 0 0.0 9 30
103 105 TYR Y + 0 0 -67.3 141.4 175.9 173.2 32.3 112.1 0 0.0 0 0.0 0 0.0 0 0.0 10 33
104 106 GLN Q - 0 0 -157.8 125.9 -179.3 -119.8 27.9 154.2 0 0.0 74 -1.4 0 0.0 0 0.0 8 31
105 107 PRO P - 0 0 -56.1 156.2 -179.0 -161.9 11.0 94.5 0 0.0 0 0.0 0 0.0 0 0.0 9 31
106 108 ALA A - 0 0 -122.3 -5.0 178.8 -101.1 47.0 64.8 0 0.0 0 0.0 0 0.0 0 0.0 10 35
107 109 GLY G - 0 0 99.4 151.5 -179.8 -44.7 53.1 87.7 0 0.0 126 -0.5 0 0.0 0 0.0 10 36
108 110 ASP D - 0 0 -50.6 143.8 176.3 -127.6 52.3 96.6 0 0.0 110 -0.6 0 0.0 0 0.0 11 44
109 111 THR T E E Be - 55 0 -94.3 125.9 -178.4 -159.8 30.8 150.2 54 -1.9 56 -3.0 0 0.0 0 0.0 12 48
110 112 LEU L E E Beh - 56 128 -118.2 126.1 178.4 -171.1 16.3 161.3 127 -1.5 129 -3.1 108 -0.6 112 -0.6 12 53
111 113 ILE I E E Beh - 57 129 -113.0 112.3 -179.3 -141.0 23.4 161.6 56 -3.1 58 -3.1 0 0.0 0 0.0 13 67
112 114 GLY G e - 0 0 -58.7 -171.1 179.8 -66.8 33.7 75.7 129 -3.0 58 -0.7 110 -0.6 0 0.0 13 52
113 115 HIS H S S S+ 0 0 -80.0 155.1 177.5 13.1 111.8 116.1 0 0.0 132 -2.9 0 0.0 0 0.0 13 48
114 116 GLU E S S S+ 0 0 47.5 50.2 178.0 163.2 82.1 27.7 59 -3.4 0 0.0 0 0.0 0 0.0 13 53
115 117 VAL V e - 0 0 -102.1 129.4 -179.5 -153.5 27.5 151.6 0 0.0 62 -2.0 0 0.0 117 -0.7 18 60
116 118 TRP W E E Afi - 62 134 -105.3 105.9 -179.1 -168.0 12.4 151.0 133 -1.7 135 -3.0 0 0.0 118 -0.5 12 58
117 119 ILE I E E Afi - 63 135 -98.9 128.0 -179.2 -129.7 16.7 144.3 62 -1.6 64 -2.1 115 -0.7 0 0.0 14 61
118 120 GLY G e > T - 0 0 -75.1 150.5 179.5 -79.3 39.0 113.1 135 -2.4 121 -1.8 116 -0.5 0 0.0 15 48
119 121 THR T T T 3 TS+ 0 0 -45.5 140.2 178.4 8.3 115.2 96.0 0 0.0 138 -1.5 0 0.0 0 0.0 11 43
120 122 GLU E T T 3 TS+ 0 0 58.4 23.0 177.1 152.2 84.6 51.2 65 -3.1 0 0.0 0 0.0 0 0.0 12 44
121 123 ALA A e < T - 0 0 -76.6 152.2 -179.7 -150.8 31.0 120.5 118 -1.8 68 -2.0 0 0.0 0 0.0 16 52
122 124 MET M E E Cgj - 68 140 -132.8 123.3 -179.6 -156.9 5.2 168.0 139 -2.3 141 -1.7 0 0.0 0 0.0 12 52
123 125 PHE F E E Cgj - 69 141 -101.0 132.4 179.2 -135.2 14.5 146.0 68 -2.6 70 -2.3 0 0.0 0 0.0 11 65
124 126 MET M e > T - 0 0 -74.3 170.1 -179.8 -73.5 43.5 101.6 141 -2.5 127 -1.1 0 0.0 0 0.0 12 50
125 127 PRO P T T 3 TS+ 0 0 -67.6 147.5 177.6 11.5 111.9 111.6 0 0.0 0 0.0 0 0.0 0 0.0 14 48
126 128 GLY G T T 3 TS+ 0 0 73.3 -3.3 179.6 140.7 84.6 68.6 107 -0.5 0 0.0 0 0.0 0 0.0 12 42
127 129 VAL V e < T - 0 0 -72.6 156.0 -180.0 -148.6 39.3 111.7 124 -1.1 110 -1.5 0 0.0 0 0.0 14 48
128 130 ARG R E E Bh - 110 0 -128.3 115.3 -179.7 -156.1 5.0 167.8 0 0.0 145 -2.1 0 0.0 130 -0.6 11 48
129 131 VAL V E E Bha - 111 145 -95.2 123.7 -179.5 -132.3 18.9 145.5 110 -3.1 112 -3.0 0 0.0 0 0.0 13 58
130 132 GLY G t > T - 0 0 -71.9 163.8 -179.9 -73.5 35.9 101.9 145 -1.1 133 -1.4 128 -0.6 0 0.0 15 50
131 133 HIS H T T 3 TS+ 0 0 -55.7 147.0 178.3 7.4 113.3 98.5 0 0.0 148 -2.6 0 0.0 0 0.0 12 51
132 134 GLY G T T 3 TS+ 0 0 65.9 -13.5 -179.9 147.5 89.4 74.9 113 -2.9 0 0.0 0 0.0 0 0.0 12 55
133 135 ALA A e < T - 0 0 -48.8 157.5 177.7 -140.5 40.8 89.9 130 -1.4 116 -1.7 0 0.0 0 0.0 17 56
134 136 ILE I E E Aik - 116 150 -125.3 127.4 179.4 -154.2 7.7 175.3 149 -2.7 151 -2.5 0 0.0 136 -0.7 12 54
135 137 ILE I E E Aik - 117 151 -105.5 114.1 -179.2 -130.2 19.8 154.5 116 -3.0 118 -2.4 0 0.0 0 0.0 13 60
136 138 GLY G e > T - 0 0 -57.5 155.4 179.9 -84.5 36.1 97.8 151 -3.2 139 -1.7 134 -0.7 0 0.0 12 45
137 139 SER S T T 3 TS+ 0 0 -63.2 141.3 179.3 6.8 114.0 109.5 0 0.0 0 0.0 0 0.0 0 0.0 10 38
138 140 ARG R T T 3 TS+ 0 0 66.0 1.4 179.1 153.4 92.0 62.0 119 -1.5 0 0.0 0 0.0 0 0.0 12 33
139 141 ALA A e < T - 0 0 -62.4 134.5 177.4 -144.4 39.1 112.5 136 -1.7 122 -2.3 0 0.0 141 -0.8 16 43
140 142 LEU L E E Cj - 122 0 -105.1 102.9 -178.2 -151.5 12.9 151.2 153 -2.2 156 -3.0 0 0.0 142 -0.8 13 40
141 143 VAL V E E Cj + 123 0 -79.7 108.7 179.9 169.6 24.0 129.6 122 -1.7 124 -2.5 139 -0.8 0 0.0 14 48
142 144 THR T + 0 0 -97.3 1.0 -179.1 2.4 63.9 67.7 140 -0.8 0 0.0 0 0.0 0 0.0 9 39
143 145 GLY G S S S- 0 0 -164.3 -170.1 -179.7 -38.8 95.3 157.2 0 0.0 0 0.0 0 0.0 0 0.0 8 42
144 146 ASP D - 0 0 -67.2 150.2 179.0 -149.4 47.2 108.2 0 0.0 0 0.0 0 0.0 0 0.0 9 40
145 147 VAL V B B a - 129 0 -120.8 145.2 -179.5 -117.5 16.2 158.2 128 -2.1 130 -1.1 0 0.0 0 0.0 12 47
146 148 GLU E t > T - 0 0 -84.2 149.6 179.8 -89.1 39.8 121.6 0 0.0 149 -2.6 0 0.0 0 0.0 9 42
147 149 PRO P T T 3 TS+ 0 0 -54.9 134.8 178.4 7.1 114.5 104.7 0 0.0 0 0.0 0 0.0 0 0.0 10 47
148 150 TYR Y T e 3 TS+ 0 0 68.3 11.3 178.1 141.4 97.9 53.0 131 -2.6 162 -3.7 0 0.0 0 0.0 13 46
149 151 ALA A E E A L< T - 0 161 -83.9 150.9 179.2 -140.3 46.5 122.4 146 -2.6 134 -2.7 0 0.0 151 -0.6 15 45
150 152 ILE I E E AkL - 134 160 -114.0 113.0 -179.2 -179.2 27.5 161.4 160 -2.5 159 -4.8 0 0.0 160 -0.9 14 45
151 153 VAL V E E AkL + 135 158 -115.0 158.6 178.6 151.6 10.0 140.0 134 -2.5 136 -3.2 149 -0.6 0 0.0 15 46
152 154 GLY G E E A L >T + 0 157 -175.0 153.8 179.3 61.4 25.5 157.7 157 -1.6 157 -2.0 0 0.0 0 0.0 16 40
153 155 GLY G T T 5TS- 0 0 110.6 164.1 -179.7 -55.1 80.7 107.5 0 0.0 140 -2.2 0 0.0 0 0.0 10 30
154 156 ASN N T T 5TS+ 0 0 -120.4 97.5 1.2 24.2 141.3 155.7 0 0.0 0 0.0 0 0.0 0 0.0 9 24
155 157 PRO P T T 5TS- 0 0 -76.4 152.9 -179.7 -116.0 118.6 56.7 0 0.0 0 0.0 0 0.0 0 0.0 9 27
156 158 ALA A T T 5T - 0 0 -64.0 135.7 179.2 -172.0 35.6 109.4 140 -3.0 0 0.0 0 0.0 0 0.0 11 36
157 159 ARG R E E AL T - 0 0 -71.9 152.0 179.8 -112.6 46.1 111.6 0 0.0 168 -3.6 0 0.0 0 0.0 7 26
165 167 ASP D H H > TS+ 0 0 -50.4 -44.9 179.8 46.0 122.8 23.4 0 0.0 169 -2.7 0 0.0 0 0.0 6 25
166 168 GLY G H H > TS+ 0 0 -63.7 -47.2 179.6 49.8 111.3 22.1 0 0.0 170 -2.0 0 0.0 0 0.0 7 24
167 169 ASP D H H > TS+ 0 0 -56.2 -47.5 179.7 51.6 111.0 21.4 0 0.0 171 -2.7 0 0.0 0 0.0 10 31
168 170 ILE I H H X TS+ 0 0 -53.6 -56.6 179.9 53.3 106.1 15.7 164 -3.6 172 -2.8 0 0.0 0 0.0 11 35
169 171 GLN Q H H X TS+ 0 0 -48.8 -39.1 179.7 47.6 111.0 30.8 165 -2.7 173 -1.5 0 0.0 0 0.0 8 30
170 172 ASN N H H X TS+ 0 0 -68.9 -44.2 -179.6 52.4 109.7 22.5 166 -2.0 174 -1.9 0 0.0 0 0.0 11 31
171 173 LEU L H H X TS+ 0 0 -59.4 -39.0 180.0 49.1 109.7 29.0 167 -2.7 175 -0.8 0 0.0 0 0.0 11 47
172 174 LEU L H H < TS+ 0 0 -70.9 -31.1 -179.3 56.4 107.7 32.2 168 -2.8 0 0.0 0 0.0 0 0.0 7 38
173 175 GLU E H H < TS+ 0 0 -68.6 -41.1 -178.2 37.3 112.8 26.6 169 -1.5 0 0.0 0 0.0 0 0.0 6 30
174 176 MET M H H < TS- 0 0 -91.4 -2.8 -180.0 -163.0 83.3 58.4 170 -1.9 0 0.0 0 0.0 0 0.0 8 38
175 177 ALA A h < > T - 0 0 20.1 68.2 -179.1 -170.0 4.1 40.9 171 -0.8 178 -2.5 0 0.0 0 0.0 8 39
176 178 TRP W G G > TS+ 0 0 -58.0 -11.8 -178.5 74.5 76.3 50.2 0 0.0 179 -0.8 0 0.0 0 0.0 7 50
177 179 TRP W G G 3 TS+ 0 0 -79.5 -5.0 178.5 46.9 97.5 55.7 0 0.0 0 0.0 0 0.0 0 0.0 8 45
178 180 ASP D G G < TS+ 0 0 -110.7 -0.1 -179.4 119.3 88.8 68.4 175 -2.5 0 0.0 0 0.0 0 0.0 5 33
179 181 TRP W S g < TS- 0 0 -67.8 147.6 179.0 -97.8 77.5 108.4 176 -0.8 0 0.0 0 0.0 0 0.0 9 33
180 182 PRO P h > > T - 0 0 -63.2 138.9 -179.0 -114.7 36.9 115.6 0 0.0 184 -1.8 0 0.0 183 -1.4 6 22
181 183 LEU L H H > 3 TS+ 0 0 -44.6 -38.9 -179.7 61.3 115.9 32.8 0 0.0 185 -2.6 0 0.0 0 0.0 6 22
182 184 ALA A H H > 3 TS+ 0 0 -56.8 -43.2 178.8 44.6 105.7 28.4 0 0.0 186 -1.4 0 0.0 0 0.0 7 18
183 185 ASP D H H > < TS+ 0 0 -71.1 -32.0 179.1 57.7 109.6 34.7 180 -1.4 187 -2.6 0 0.0 0 0.0 8 27
184 186 ILE I H H X TS+ 0 0 -63.2 -47.9 179.8 45.4 108.1 17.5 180 -1.8 188 -0.7 0 0.0 0 0.0 10 32
185 187 GLU E H H < TS+ 0 0 -63.3 -32.0 -179.3 54.1 112.6 31.9 181 -2.6 0 0.0 0 0.0 0 0.0 7 21
186 188 ALA A H H < TS+ 0 0 -65.4 -51.8 -179.6 37.1 114.1 19.5 182 -1.4 0 0.0 0 0.0 0 0.0 7 27
187 189 ALA A H H X > TS+ 0 0 -80.4 -2.2 -179.2 111.2 87.8 64.7 183 -2.6 190 -1.7 0 0.0 191 -1.2 11 34
188 190 MET M H H X > T + 0 0 -40.7 -52.2 -179.3 56.2 69.2 31.9 184 -0.7 191 -1.1 0 0.0 192 -1.0 8 26
189 191 PRO P H H 4 3 TS+ 0 0 -54.3 -32.9 -178.7 44.7 112.0 32.5 0 0.0 0 0.0 0 0.0 0 0.0 7 23
190 192 LEU L H H 4 X TS+ 0 0 -86.6 -15.8 179.2 65.3 101.4 50.0 187 -1.7 193 -0.8 0 0.0 0 0.0 10 26
191 193 LEU L H H < < TS+ 0 0 -77.6 -15.7 180.0 63.3 95.3 47.9 187 -1.2 0 0.0 188 -1.1 0 0.0 8 35
192 194 CYS C T h < 3 TS+ 0 0 -100.0 36.2 178.2 59.3 100.5 96.3 188 -1.0 0 0.0 0 0.0 0 0.0 6 20
193 195 THR T S t < TS- 0 0 -146.0 177.9 179.1 -118.0 83.9 149.4 190 -0.8 0 0.0 0 0.0 0 0.0 7 21
194 196 GLY G S S S+ 0 0 -111.3 26.1 -178.8 118.1 74.4 89.5 0 0.0 196 -1.2 0 0.0 0 0.0 6 27
195 197 ASP D h > > T + 0 0 -92.4 62.8 179.7 163.5 27.9 116.9 0 0.0 199 -2.7 0 0.0 198 -1.1 7 28
196 198 ILE I H H > 3 TS+ 0 0 -45.5 -47.8 179.9 53.5 76.8 26.4 194 -1.2 200 -3.2 0 0.0 0 0.0 10 34
197 199 PRO P H H > 3 TS+ 0 0 -58.6 -35.0 178.6 47.7 110.0 32.4 0 0.0 201 -1.6 0 0.0 0 0.0 8 31
198 200 ALA A H H > < TS+ 0 0 -67.2 -55.0 -179.8 47.6 113.2 11.3 195 -1.1 202 -2.4 0 0.0 0 0.0 8 31
199 201 LEU L H H X TS+ 0 0 -51.8 -40.6 -179.9 56.1 108.6 31.4 195 -2.7 203 -2.1 0 0.0 0 0.0 11 38
200 202 TYR Y H H X TS+ 0 0 -60.0 -44.8 179.9 45.5 109.2 25.6 196 -3.2 204 -2.8 0 0.0 0 0.0 11 39
201 203 GLN Q H H X TS+ 0 0 -63.2 -55.4 179.6 52.8 109.6 13.3 197 -1.6 205 -3.4 0 0.0 0 0.0 8 32
202 204 HIS H H H X TS+ 0 0 -47.4 -39.7 179.0 47.8 113.9 30.0 198 -2.4 206 -2.1 0 0.0 0 0.0 9 33
203 205 TRP W H H X TS+ 0 0 -64.2 -71.1 -179.8 46.9 110.2 1.7 199 -2.1 207 -2.5 0 0.0 0 0.0 10 36
204 206 LYS K H H < TS+ 0 0 -38.8 -44.3 179.4 54.5 113.1 33.2 200 -2.8 0 0.0 0 0.0 0 0.0 8 25
205 207 GLN Q H H < > TS+ 0 0 -55.2 -66.2 -179.5 42.1 109.7 11.2 201 -3.4 208 -2.5 0 0.0 0 0.0 7 16
206 208 ARG R H H < 3 TS+ 0 0 -51.9 -36.3 -179.7 72.3 99.8 35.2 202 -2.1 0 0.0 0 0.0 0 0.0 6 23
207 209 GLN Q T h < 3 T 0 0 -56.1 -12.6 -179.7 999.9 999.9 47.2 203 -2.5 0 0.0 0 0.0 0 0.0 5 21
208 210 ALA A t < T 0 0 -104.0 999.9 999.9 999.9 999.9 44.7 205 -2.5 0 0.0 0 0.0 0 0.0 4 10
2xat-.pdb
2XAT ACETYLTRANSFERASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S TT EESTTT TTEEE TT EEE GGG S GGGGEET SS SSS EEE SS EEETT EEE STTTT TTSS S GGG TT GGGSS Kabs/Sand
chirality +-+-++----++++++-++----+++--++++-+--++++-++--++-++-------++----++---++----+--++-+-+-+++++++-+++++-- chirality
bends S SS SSSS SS SS SSS S SSSSS S SS SSS SS SS SSS S SSSS S SS S SSSSS bends
turns TTTT TTTTT TTTT TTTT TTTTT TTTTTTTTT TTTT TTTTTTTTTT TTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >33< >>3<< >>><33< >3><3<>33< >>33<< 3-turns
bridge-2 ccc eee ff gg bridge-2
bridge-1 AA bbb AA dd bbb ccc dd bridge-1
sheets AA BBB AAA CC BBB AAA CCC sheets
4-turns >444< >444< >444< 4-turns
summary StTTt EEeTTTt tTeEEEeTTeEEEgGGGgSgGGGeEETt SS SSS eEEEeSSeEEEeTtEEEetTTTTttTTtS SgGGGgTTgGGGgS summary
sequence NYFESPFRGKLLSEQVSNPNIRVGRYSYYSGYYHGHSFDDCARYLMPDRDDVDKLVIGSFCSIGSGAAFIMAGNQGHRAEWASTFPFHFMHEEPAFAGAV sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEE SS EE TT EE TT EE TT EE TT EE S B TTEEEETTTTEEEEESS HHHHHHHHHH GGGS HHHHHHHHHHHTSS HHHHH Kabs/Sand
chirality -++---------++----++----++----++----++--++----++--++-+-------+--+++++++++--+++--++++++++++++-+++++++ chirality
bends SS SS SS SS SS S SS SSS SS SSSSSSSSSS SSSS SSSSSSS SSSSSS SSSSS bends
turns TTTT TTTT TTTT TTTT TTTT TTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< >33< >>3<<>33< >>3X<3< >33< 3-turns
bridge-2 hh ii jj a kk LLLL bridge-2
bridge-1 eee ff gg hh ii jj a kk LL*LL bridge-1
sheets BBB AA CC BB AA CC AAAA AAAAA sheets
4-turns >>>>XXXX<<<< >>>>X<>>>XX 4-turns
summary EEEeSSeEEeTTeEEeTTeEEtTTeEEeTTeEE S BtTeEEEETTTTEEEEEeShHHHHHHHHHHhGGGghHHHHHHHHHHHhtShHHHHH summary
sequence NGYQPAGDTLIGHEVWIGTEAMFMPGVRVGHGAIIGSRALVTGDVEPYAIVGGNPARTIRKRFSDGDIQNLLEMAWWDWPLADIEAAMPLLCTGDIPALY sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHT Kabs/Sand
chirality ++++++ chirality
bends SSSSSS bends
turns TTTTTTTT turns
5-turns 5-turns
3-turns >33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns XXX<<<< 4-turns
summary HHHHHHht summary
sequence QHWKQRQA sequence