Secondary structure calculation program - copyright by David Keith Smith, 1989
1memA.pdb
1MEM COMPLEX (HYDROLASE/INHIBITOR) MOL_ID: 1; MOL_ID: 1;
Sequence length - 215
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 ALA A 0 0 999.9 156.3 179.4 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 21
2 A 2 PRO P - 0 0 -65.2 177.5 179.8 -116.2 999.9 93.9 0 0.0 0 0.0 0 0.0 0 0.0 5 24
3 A 3 ASP D S S S+ 0 0 -93.7 -13.4 178.8 25.4 97.7 51.2 0 0.0 0 0.0 0 0.0 0 0.0 6 31
4 A 4 SER S + 0 0 -151.8 134.5 178.7 175.2 62.1 170.1 0 0.0 0 0.0 0 0.0 0 0.0 8 39
5 A 5 VAL V E E AA - 169 0 -140.4 136.7 179.7 -179.0 4.0 173.2 169 -2.3 169 -1.7 0 0.0 0 0.0 9 40
6 A 6 ASP D E E >AA > T - 168 0 -141.3 95.1 -178.9 -172.0 8.0 141.4 0 0.0 9 -1.1 0 0.0 10 -0.8 10 42
7 A 7 TYR Y T e 4 3>TS+ 0 0 -61.2 -18.9 177.8 70.6 83.7 46.7 167 -2.2 12 -2.3 0 0.0 13 -0.5 12 49
8 A 8 ARG R T T 4 >5TS+ 0 0 -62.1 -42.8 179.6 49.0 99.4 17.1 0 0.0 11 -1.5 0 0.0 0 0.0 8 44
9 A 9 LYS K T T 4 <5TS+ 0 0 -65.3 -27.5 -178.9 52.5 110.1 39.5 6 -1.1 0 0.0 0 0.0 0 0.0 6 27
10 A 10 LYS K T T < 35TS- 0 0 -92.1 4.6 179.1 -113.4 114.8 65.7 6 -0.8 0 0.0 0 0.0 0 0.0 7 31
11 A 11 GLY G T T <5TS+ 0 0 73.2 24.1 180.0 120.0 82.1 43.0 8 -1.5 0 0.0 0 0.0 0 0.0 9 32
12 A 12 TYR Y t T - 0 0 -73.6 -15.8 179.8 -160.2 31.7 47.1 183 -2.5 22 -1.0 0 0.0 0 0.0 13 51
20 A 20 GLY G T T 3 T - 0 0 72.7 -143.5 -178.0 -23.9 58.5 119.3 0 0.0 0 0.0 0 0.0 0 0.0 7 33
21 A 21 GLN Q T T 3 TS+ 0 0 -79.3 -17.2 -179.3 95.4 115.9 46.7 0 0.0 0 0.0 0 0.0 0 0.0 5 26
22 A 22 CYS C S t < TS- 0 0 -80.0 124.9 -179.4 -136.7 76.0 127.7 19 -1.0 24 -2.0 0 0.0 0 0.0 9 36
23 A 23 GLY G + 0 0 -76.2 49.4 -177.7 134.5 58.5 98.7 63 -0.9 0 0.0 0 0.0 0 0.0 10 44
24 A 24 SER S h > > T + 0 0 -89.1 30.2 -179.1 131.4 13.4 87.7 22 -2.0 28 -1.6 0 0.0 27 -1.3 14 56
25 A 25 CYS C H H > 3 TS+ 0 0 -50.2 -37.1 179.8 59.6 70.8 33.9 0 0.0 29 -2.5 0 0.0 0 0.0 12 63
26 A 26 TRP W H H > 3 TS+ 0 0 -60.4 -36.9 179.4 52.1 102.7 28.4 0 0.0 30 -2.5 0 0.0 0 0.0 13 72
27 A 27 ALA A H H > < TS+ 0 0 -68.4 -42.0 179.5 45.2 111.8 24.2 24 -1.3 31 -2.6 0 0.0 0 0.0 13 75
28 A 28 PHE F H H X TS+ 0 0 -69.6 -39.8 178.4 51.7 111.6 27.2 24 -1.6 32 -2.2 0 0.0 0 0.0 14 80
29 A 29 SER S H H X TS+ 0 0 -59.3 -47.3 -179.9 48.3 112.5 17.0 25 -2.5 33 -1.6 0 0.0 0 0.0 14 75
30 A 30 SER S H H X TS+ 0 0 -59.0 -50.6 -179.5 45.7 112.3 21.2 26 -2.5 34 -2.1 0 0.0 0 0.0 13 82
31 A 31 VAL V H H X TS+ 0 0 -64.5 -34.6 179.4 57.4 108.7 28.9 27 -2.6 35 -3.1 0 0.0 0 0.0 12 80
32 A 32 GLY G H H X TS+ 0 0 -62.2 -38.4 -179.4 45.4 108.5 27.2 28 -2.2 36 -1.5 0 0.0 0 0.0 14 80
33 A 33 ALA A H H X TS+ 0 0 -71.3 -39.3 178.2 49.2 114.3 26.3 29 -1.6 37 -1.8 0 0.0 0 0.0 15 83
34 A 34 LEU L H H X TS+ 0 0 -66.2 -40.8 178.1 54.1 108.0 24.8 30 -2.1 38 -2.7 0 0.0 0 0.0 13 73
35 A 35 GLU E H H X TS+ 0 0 -62.7 -35.9 179.2 51.9 107.0 29.9 31 -3.1 39 -2.3 0 0.0 0 0.0 15 65
36 A 36 GLY G H H X TS+ 0 0 -66.1 -45.3 179.2 44.2 112.4 19.6 32 -1.5 40 -2.3 0 0.0 0 0.0 13 62
37 A 37 GLN Q H H X TS+ 0 0 -66.1 -37.3 178.7 54.1 111.5 27.2 33 -1.8 41 -2.3 0 0.0 0 0.0 13 56
38 A 38 LEU L H H X >TS+ 0 0 -60.9 -50.8 178.7 48.1 109.2 15.8 34 -2.7 42 -3.5 0 0.0 43 -0.6 13 49
39 A 39 LYS K H H X 5TS+ 0 0 -54.3 -48.9 179.9 48.8 112.9 21.4 35 -2.3 43 -2.4 0 0.0 0 0.0 13 41
40 A 40 LYS K H H < 5TS+ 0 0 -62.9 -32.2 -178.6 41.1 117.9 33.3 36 -2.3 0 0.0 0 0.0 0 0.0 9 38
41 A 41 LYS K H H < 5TS+ 0 0 -85.7 -39.7 -176.8 16.1 132.6 26.2 37 -2.3 0 0.0 0 0.0 0 0.0 7 29
42 A 42 THR T H H < 5TS- 0 0 -112.0 -10.9 -179.4 -122.6 91.3 58.1 38 -3.5 0 0.0 0 0.0 0 0.0 6 23
43 A 43 GLY G S h < > T - 0 0 -95.9 108.0 179.2 -175.9 28.5 134.1 82 -2.3 52 -1.1 0 0.0 53 -1.0 16 67
50 A 50 PRO P H H > 3 TS+ 0 0 -60.7 -32.7 -179.3 63.1 88.1 29.5 0 0.0 54 -2.6 0 0.0 0 0.0 13 79
51 A 51 GLN Q H H > 3 TS+ 0 0 -61.1 -33.1 179.2 59.2 94.4 35.3 0 0.0 55 -2.4 0 0.0 0 0.0 14 63
52 A 52 ASN N H H > < TS+ 0 0 -60.7 -39.1 179.5 44.4 110.9 23.2 49 -1.1 56 -1.9 0 0.0 0 0.0 13 68
53 A 53 LEU L H H X TS+ 0 0 -72.3 -49.5 -179.2 50.0 111.2 16.6 49 -1.0 57 -2.3 0 0.0 0 0.0 10 72
54 A 54 VAL V H H < TS+ 0 0 -60.4 -34.9 -179.6 40.1 118.2 27.7 50 -2.6 0 0.0 0 0.0 0 0.0 14 58
55 A 55 ASP D H H < TS+ 0 0 -80.3 -35.1 -174.5 35.3 123.9 32.8 51 -2.4 0 0.0 0 0.0 0 0.0 13 51
56 A 56 CYS C H H < TS+ 0 0 -101.0 -15.5 179.6 90.3 86.2 53.9 52 -1.9 58 -1.5 0 0.0 0 0.0 11 52
57 A 57 VAL V h < > T + 0 0 -87.3 91.4 -178.4 178.8 48.5 132.3 53 -2.3 60 -1.6 0 0.0 0 0.0 12 47
58 A 58 SER S T T 3 TS+ 0 0 -61.5 -28.7 179.9 64.0 76.4 42.5 56 -1.5 0 0.0 0 0.0 0 0.0 6 36
59 A 59 GLU E T T 3 TS+ 0 0 -70.8 -16.6 179.1 63.3 102.3 43.9 0 0.0 0 0.0 0 0.0 0 0.0 6 32
60 A 60 ASN N S t < TS- 0 0 -100.4 174.2 -178.8 -121.7 86.4 115.0 57 -1.6 0 0.0 0 0.0 0 0.0 11 40
61 A 61 ASP D g > T - 0 0 -110.0 31.5 178.9 -137.0 32.1 90.8 65 -2.7 64 -2.7 0 0.0 0 0.0 10 37
62 A 62 GLY G G G > TS- 0 0 55.9 -123.4 -179.8 -1.2 86.2 109.4 0 0.0 65 -1.2 0 0.0 0 0.0 13 44
63 A 63 CYS C G G 3 TS+ 0 0 -75.1 -10.0 178.5 69.7 128.8 56.8 0 0.0 23 -0.9 0 0.0 0 0.0 11 43
64 A 64 GLY G G G < TS- 0 0 -90.9 10.6 177.7 -88.1 114.4 77.8 61 -2.7 0 0.0 0 0.0 0 0.0 8 33
65 A 65 GLY G g < T + 0 0 111.0 168.4 179.6 173.8 49.5 107.6 62 -1.2 61 -2.7 0 0.0 0 0.0 11 43
66 A 66 GLY G - 0 0 173.1 -172.6 -179.8 -85.4 29.3 168.0 0 0.0 0 0.0 0 0.0 0 0.0 11 48
67 A 67 TYR Y h > T - 0 0 -125.3 151.6 -179.5 -133.6 18.7 157.4 0 0.0 71 -1.1 0 0.0 0 0.0 8 54
68 A 68 MET M H H > TS+ 0 0 -69.9 -36.9 179.6 60.2 104.2 27.6 0 0.0 72 -2.4 0 0.0 0 0.0 12 66
69 A 69 THR T H H > TS+ 0 0 -59.9 -40.6 178.6 50.2 103.8 25.7 0 0.0 73 -2.4 0 0.0 0 0.0 8 51
70 A 70 ASN N H H > TS+ 0 0 -64.1 -35.6 -179.6 51.8 110.1 30.5 0 0.0 74 -2.0 0 0.0 0 0.0 11 54
71 A 71 ALA A H H X TS+ 0 0 -66.3 -45.3 179.6 48.8 108.9 21.6 67 -1.1 75 -2.3 0 0.0 0 0.0 13 67
72 A 72 PHE F H H X TS+ 0 0 -59.8 -46.1 178.2 51.8 110.9 22.2 68 -2.4 76 -2.5 0 0.0 0 0.0 13 60
73 A 73 GLN Q H H X TS+ 0 0 -56.8 -46.4 177.7 50.4 108.7 28.3 69 -2.4 77 -2.8 0 0.0 0 0.0 11 42
74 A 74 TYR Y H H X TS+ 0 0 -60.0 -44.4 -179.9 50.7 109.4 25.7 70 -2.0 78 -2.9 0 0.0 0 0.0 10 50
75 A 75 VAL V H H X >TS+ 0 0 -62.0 -39.2 179.6 47.1 112.9 19.9 71 -2.3 80 -1.9 0 0.0 79 -1.0 12 59
76 A 76 GLN Q H H < 5TS+ 0 0 -67.8 -44.0 179.9 42.5 116.3 23.3 72 -2.5 0 0.0 0 0.0 0 0.0 12 40
77 A 77 LYS K H H < 5TS+ 0 0 -70.9 -34.0 -179.3 48.5 116.2 28.4 73 -2.8 0 0.0 0 0.0 0 0.0 7 31
78 A 78 ASN N H H < 5TS- 0 0 -78.9 -15.1 -179.0 -135.1 104.0 49.8 74 -2.9 0 0.0 0 0.0 0 0.0 7 36
79 A 78A ARG R T h < 5TS+ 0 0 62.3 35.3 178.6 23.9 72.9 33.6 75 -1.0 0 0.0 0 0.0 0 0.0 8 34
80 A 79 GLY G t B T - 48 0 -78.5 162.5 178.7 -107.5 37.4 117.6 102 -1.5 87 -0.7 0 0.0 0 0.0 14 46
84 A 83 GLU E T T 4 > TS+ 0 0 -59.5 -43.1 -179.9 57.4 121.3 21.3 47 -2.6 87 -1.5 0 0.0 0 0.0 12 46
85 A 84 ASP D T T 4 3 TS+ 0 0 -55.4 -38.8 -178.2 46.3 107.6 33.8 0 0.0 0 0.0 0 0.0 0 0.0 9 29
86 A 85 ALA A T T 4 3 TS+ 0 0 -83.7 -9.8 179.9 23.6 128.9 59.0 0 0.0 0 0.0 0 0.0 0 0.0 10 29
87 A 86 TYR Y S t < < TS- 0 0 -154.7 69.3 -179.3 -153.9 87.6 116.1 84 -1.5 0 0.0 83 -0.7 0 0.0 13 39
88 A 87 PRO P - 0 0 -52.7 141.6 -179.5 -108.2 22.1 95.9 0 0.0 0 0.0 0 0.0 0 0.0 8 40
89 A 88 TYR Y + 0 0 -74.1 124.0 179.5 169.5 39.6 124.5 0 0.0 0 0.0 0 0.0 0 0.0 8 47
90 A 89 VAL V - 0 0 -107.7 -25.8 179.4 -122.1 43.5 48.5 0 0.0 0 0.0 0 0.0 0 0.0 5 36
91 A 90 GLY G S S S+ 0 0 86.4 30.2 176.8 78.9 81.2 34.0 0 0.0 0 0.0 0 0.0 0 0.0 10 38
92 A 91 GLN Q S S S- 0 0 -166.6 138.3 -179.8 -101.0 84.8 153.7 0 0.0 0 0.0 0 0.0 0 0.0 7 36
93 A 92 GLU E + 0 0 -66.3 130.5 179.2 167.1 46.0 118.1 0 0.0 0 0.0 0 0.0 0 0.0 9 38
94 A 93 GLU E - 0 0 -132.9 173.9 178.8 -64.7 45.7 140.2 0 0.0 0 0.0 0 0.0 0 0.0 5 28
95 A 94 SER S - 0 0 -61.1 148.0 -179.1 -89.6 65.7 107.1 0 0.0 0 0.0 0 0.0 0 0.0 6 26
96 A 95 CYS C + 0 0 -65.0 121.5 -177.7 167.4 52.1 115.7 0 0.0 0 0.0 0 0.0 0 0.0 7 36
97 A 96 MET M + 0 0 -132.0 51.9 -179.4 177.3 8.7 113.1 0 0.0 0 0.0 0 0.0 0 0.0 7 35
98 A 97 TYR Y - 0 0 -60.4 136.6 180.0 -148.3 19.6 110.2 0 0.0 0 0.0 0 0.0 0 0.0 9 41
99 A 98 ASN N g > T - 0 0 -111.0 97.3 -179.6 -164.1 6.4 150.6 0 0.0 102 -2.3 0 0.0 0 0.0 9 32
100 A 99 PRO P G G > TS+ 0 0 -51.4 -23.6 -178.6 62.8 88.4 39.4 0 0.0 103 -1.0 0 0.0 0 0.0 7 29
101 A 100 THR T G G 3 TS+ 0 0 -77.3 -21.4 179.2 49.9 100.4 42.7 0 0.0 0 0.0 0 0.0 0 0.0 4 22
102 A 101 GLY G G e < TS+ 0 0 -99.2 11.3 -179.5 143.1 78.7 74.8 99 -2.3 83 -1.5 0 0.0 0 0.0 10 28
103 A 102 LYS K E E BB < T + 82 0 -53.2 133.6 -178.1 170.0 18.8 103.5 100 -1.0 0 0.0 0 0.0 0 0.0 12 37
104 A 103 ALA A E E B* + 0 0 -123.0 -17.6 -179.2 2.2 58.9 54.0 81 -2.9 0 0.0 0 0.0 0 0.0 9 46
105 A 105 ALA A E E BB - 81 0 -158.9 176.6 -178.4 -151.8 56.2 161.7 81 -1.3 81 -1.8 0 0.0 0 0.0 11 54
106 A 106 LYS K - 0 0 -147.8 177.1 -179.6 -133.5 12.1 149.0 0 0.0 0 0.0 0 0.0 0 0.0 11 52
107 A 107 CYS C - 0 0 -143.8 141.4 -179.9 -170.6 10.9 175.9 0 0.0 0 0.0 0 0.0 0 0.0 14 46
108 A 108 ARG R - 0 0 -124.7 40.1 179.6 -54.7 66.8 99.7 214 -3.2 0 0.0 0 0.0 0 0.0 8 32
109 A 109 GLY G e - 0 0 120.7 -175.4 179.0 -117.1 52.9 132.9 0 0.0 214 -2.9 0 0.0 0 0.0 10 35
110 A 110 TYR Y E E CC - 213 0 -158.5 158.8 177.7 -139.5 10.5 167.9 0 0.0 0 0.0 0 0.0 0 0.0 11 44
111 A 111 ARG R E E CC - 212 0 -125.0 149.5 179.3 -142.3 13.2 158.1 212 -2.6 212 -2.1 0 0.0 0 0.0 8 41
112 A 112 GLU E E E CC - 211 0 -112.0 140.7 -179.8 -123.6 18.4 153.5 0 0.0 0 0.0 0 0.0 0 0.0 8 44
113 A 113 ILE I e - 0 0 -82.4 142.5 179.4 -87.9 43.9 127.6 210 -2.7 0 0.0 0 0.0 0 0.0 13 41
114 A 114 PRO P t > T - 0 0 -51.7 126.4 -178.6 -93.0 60.0 111.4 0 0.0 117 -2.2 0 0.0 0 0.0 8 28
115 A 115 GLU E T T 3 TS- 0 0 -48.9 115.9 178.4 -3.9 102.6 99.2 0 0.0 0 0.0 0 0.0 0 0.0 8 34
116 A 116 GLY G T T 3 TS+ 0 0 81.2 -1.2 -179.5 131.4 92.2 68.5 207 -3.0 118 -1.1 0 0.0 0 0.0 10 37
117 A 117 ASN N h > < T + 0 0 -88.8 99.8 -179.5 177.0 27.8 134.0 114 -2.2 121 -1.5 207 -0.6 0 0.0 11 33
118 A 118 GLU E H H > TS+ 0 0 -72.0 -29.2 179.3 59.4 78.4 36.8 116 -1.1 122 -2.2 0 0.0 0 0.0 11 46
119 A 119 LYS K H H > TS+ 0 0 -64.4 -43.0 179.1 46.8 107.5 22.1 0 0.0 123 -2.3 0 0.0 0 0.0 6 40
120 A 120 ALA A H H > TS+ 0 0 -66.9 -35.3 179.2 54.3 109.3 28.6 0 0.0 124 -2.3 0 0.0 0 0.0 9 41
121 A 121 LEU L H H X TS+ 0 0 -65.3 -38.0 178.9 51.5 107.5 23.2 117 -1.5 125 -2.7 0 0.0 0 0.0 11 58
122 A 122 LYS K H H X TS+ 0 0 -60.9 -52.7 179.9 48.4 109.7 15.5 118 -2.2 126 -2.7 0 0.0 0 0.0 10 54
123 A 123 ARG R H H X TS+ 0 0 -53.9 -44.4 179.7 52.0 110.9 25.8 119 -2.3 127 -2.8 0 0.0 0 0.0 9 40
124 A 124 ALA A H H X >TS+ 0 0 -59.6 -49.2 -179.4 47.8 109.5 19.1 120 -2.3 128 -3.1 0 0.0 129 -1.1 11 49
125 A 125 VAL V H H < 5TS+ 0 0 -59.2 -41.6 -179.6 48.2 114.4 21.0 121 -2.7 0 0.0 0 0.0 0 0.0 13 57
126 A 126 ALA A H H < 5TS+ 0 0 -64.8 -42.4 -177.0 33.1 121.9 26.0 122 -2.7 0 0.0 0 0.0 0 0.0 11 41
127 A 127 ARG R H H < 5TS+ 0 0 -86.2 -45.0 -177.5 21.1 131.6 25.4 123 -2.8 0 0.0 0 0.0 0 0.0 7 38
128 A 127A VAL V T h < 5TS- 0 0 -95.0 -42.5 -179.5 -124.5 99.2 27.9 124 -3.1 0 0.0 0 0.0 0 0.0 8 46
129 A 128 GLY G t > TS- 0 0 -72.3 142.5 178.6 -130.5 74.0 112.1 0 0.0 142 -2.0 0 0.0 143 -1.7 9 30
140 A 139 THR T H H > 3 TS+ 0 0 -55.2 -35.4 -179.9 62.7 109.1 31.8 0 0.0 144 -2.7 0 0.0 0 0.0 6 22
141 A 140 SER S H H 4 3 TS+ 0 0 -65.2 -24.1 177.8 49.4 102.6 45.8 0 0.0 0 0.0 0 0.0 0 0.0 7 30
142 A 141 PHE F H H 4 X TS+ 0 0 -78.3 -46.8 179.1 49.9 110.0 23.0 139 -2.0 145 -1.9 0 0.0 0 0.0 9 46
143 A 142 GLN Q H H < 3 TS+ 0 0 -55.6 -42.6 -179.8 40.7 118.0 26.7 139 -1.7 0 0.0 0 0.0 0 0.0 8 40
144 A 143 PHE F T h < 3 TS+ 0 0 -98.5 29.8 178.7 150.3 84.4 86.8 140 -2.7 0 0.0 0 0.0 0 0.0 7 29
145 A 144 TYR Y t < T + 0 0 -62.9 146.4 177.9 150.6 6.6 104.3 142 -1.9 0 0.0 0 0.0 0 0.0 9 36
146 A 145 SER S + 0 0 -173.8 129.0 178.1 10.2 49.7 143.7 0 0.0 0 0.0 0 0.0 0 0.0 7 31
147 A 146 LYS K S S S+ 0 0 69.3 136.2 175.2 12.1 94.9 44.0 0 0.0 0 0.0 0 0.0 0 0.0 6 30
148 A 147 GLY G S e S- 0 0 73.9 -167.2 179.3 -32.9 97.2 99.7 0 0.0 150 -0.7 0 0.0 195 -0.6 6 33
149 A 148 VAL V E E Ae - 195 0 -98.0 110.3 -179.9 -125.3 64.7 152.6 0 0.0 0 0.0 0 0.0 0 0.0 12 41
150 A 149 TYR Y E E Ae + 196 0 -61.7 124.1 177.7 153.6 43.3 112.4 195 -3.2 197 -2.4 148 -0.7 0 0.0 10 54
151 A 150 TYR Y + 0 0 -152.5 128.4 -178.8 169.4 9.6 163.0 0 0.0 0 0.0 0 0.0 0 0.0 8 44
152 A 150A ASP D t > T - 0 0 -146.4 123.2 -178.2 -144.2 30.3 162.1 0 0.0 155 -2.0 0 0.0 0 0.0 6 38
153 A 151 GLU E T T 3 TS+ 0 0 -63.4 -15.3 179.0 65.1 98.6 48.5 0 0.0 0 0.0 0 0.0 0 0.0 4 29
154 A 152 SER S T T 3 TS+ 0 0 -81.6 -15.3 -179.8 118.4 72.9 52.2 0 0.0 0 0.0 0 0.0 0 0.0 5 27
155 A 153 CYS C t < T - 0 0 -56.0 128.7 -179.1 -146.7 57.3 110.6 152 -2.0 157 -0.6 0 0.0 0 0.0 11 36
156 A 154 ASN N t > T - 0 0 -106.9 115.8 -179.6 -163.5 12.8 150.9 0 0.0 159 -1.5 0 0.0 0 0.0 10 34
157 A 155 SER S T T 3 TS+ 0 0 -70.3 -11.6 177.6 52.8 93.2 58.0 155 -0.6 0 0.0 0 0.0 0 0.0 13 38
158 A 156 ASP D T T 3 TS+ 0 0 -101.2 -1.9 179.7 72.5 96.9 68.0 0 0.0 0 0.0 0 0.0 0 0.0 6 29
159 A 156A ASN N t < T + 0 0 -113.4 70.5 -179.9 169.4 63.8 127.2 156 -1.5 0 0.0 0 0.0 0 0.0 8 29
160 A 157 LEU L + 0 0 -83.5 126.4 -178.7 147.3 12.4 135.4 0 0.0 0 0.0 0 0.0 0 0.0 12 39
161 A 158 ASN N + 0 0 -137.7 -5.2 -177.2 62.1 51.9 66.4 135 -2.6 0 0.0 0 0.0 0 0.0 9 45
162 A 159 HIS H E E AD - 135 0 -131.6 148.1 -179.7 -149.4 60.0 161.8 135 -2.2 135 -2.5 0 0.0 0 0.0 10 56
163 A 160 ALA A E E AD + 134 0 -119.4 123.9 -179.7 156.2 29.0 168.0 0 0.0 0 0.0 0 0.0 0 0.0 12 69
164 A 161 VAL V E E AD - 133 0 -132.8 -170.8 -178.4 -100.5 38.3 133.6 133 -2.9 133 -2.7 0 0.0 0 0.0 16 74
165 A 162 LEU L E E ADF - 132 181 -126.6 121.8 178.8 -147.4 15.5 162.4 181 -2.0 181 -3.1 0 0.0 167 -0.9 14 78
166 A 163 ALA A E E ADF + 131 180 -83.8 107.5 -179.7 173.3 22.4 138.3 131 -3.1 131 -1.9 0 0.0 0 0.0 14 79
167 A 164 VAL V E E A * - 0 0 -100.5 11.2 178.9 -37.8 58.7 72.8 179 -2.4 7 -2.2 165 -0.9 0 0.0 16 67
168 A 165 GLY G E E AAF - 6 179 160.3 -174.3 178.9 -123.0 52.8 165.3 179 -0.8 179 -2.5 0 0.0 0 0.0 15 60
169 A 166 TYR Y E E AAF + 5 178 -157.3 158.9 179.8 135.4 32.5 166.7 5 -1.7 5 -2.3 0 0.0 0 0.0 15 56
170 A 167 GLY G E E A F - 0 177 -174.6 -156.1 -179.2 -81.8 47.3 153.8 177 -1.8 177 -2.6 0 0.0 0 0.0 11 41
171 A 168 ILE I E E A F - 0 176 -139.6 125.3 178.4 -160.6 25.6 175.2 0 0.0 173 -0.6 0 0.0 0 0.0 9 31
172 A 168A GLN Q E E A F> TS- 0 175 -113.7 108.4 -180.0 -31.6 77.6 158.4 175 -4.0 175 -1.6 0 0.0 0 0.0 9 28
173 A 168B LYS K T T 3 TS- 0 0 50.4 51.2 -179.9 -37.3 132.2 22.8 171 -0.6 0 0.0 0 0.0 0 0.0 4 19
174 A 168C GLY G T T 3 TS+ 0 0 86.9 -7.2 -179.9 116.2 117.1 71.1 0 0.0 176 -0.6 0 0.0 0 0.0 5 21
175 A 168D ASN N E E AF < T - 172 0 -104.7 118.5 178.0 -143.7 57.3 149.2 172 -1.6 172 -4.0 0 0.0 0 0.0 9 27
176 A 169 LYS K E E AF + 171 0 -71.9 138.4 -178.1 167.5 33.0 122.2 174 -0.6 198 -2.4 0 0.0 0 0.0 12 37
177 A 170 HIS H E E AFG - 170 197 -147.1 174.3 176.6 -121.7 38.0 157.1 170 -2.6 170 -1.8 0 0.0 0 0.0 14 48
178 A 171 TRP W E E AFG - 169 196 -117.7 133.5 176.9 -130.0 29.8 159.0 196 -2.3 196 -2.4 0 0.0 180 -0.7 13 64
179 A 172 ILE I E E AFG - 168 195 -89.0 119.3 -176.2 -164.6 32.5 147.7 168 -2.5 167 -2.4 0 0.0 168 -0.8 14 66
180 A 173 ILE I E E AFG - 166 194 -114.9 128.6 176.3 -150.9 17.1 158.4 194 -2.5 194 -2.1 178 -0.7 182 -0.6 13 78
181 A 174 LYS K E E AFG - 165 193 -94.0 122.0 178.4 -166.8 20.6 148.9 165 -3.1 165 -2.0 0 0.0 0 0.0 12 69
182 A 175 ASN N e - 0 0 -99.2 176.1 -179.6 -136.4 21.1 114.3 192 -2.1 0 0.0 180 -0.6 0 0.0 12 63
183 A 176 SER S S S S+ 0 0 -128.9 42.4 -179.7 99.3 75.1 101.5 0 0.0 19 -2.5 0 0.0 0 0.0 12 59
184 A 177 TRP W B B A S- 18 0 -115.0 23.4 179.5 -88.1 93.9 90.5 0 0.0 0 0.0 0 0.0 0 0.0 12 44
185 A 178 GLY G t > T - 0 0 92.5 163.9 -179.6 -80.1 40.3 92.7 17 -2.2 188 -0.9 0 0.0 0 0.0 12 36
186 A 179 GLU E T T 3 TS+ 0 0 -74.2 -23.8 179.9 70.8 121.8 41.2 0 0.0 0 0.0 0 0.0 0 0.0 12 26
187 A 180 ASN N T T 3 TS+ 0 0 -68.0 -15.4 -179.2 81.2 86.7 51.9 0 0.0 0 0.0 0 0.0 0 0.0 8 24
188 A 181 TRP W S t > < TS- 0 0 -97.2 150.7 177.2 -24.1 100.1 133.5 185 -0.9 192 -3.2 0 0.0 0 0.0 9 32
189 A 182 GLY G T T 4 TS- 0 0 54.7 -140.1 178.7 -15.5 125.7 102.6 0 0.0 191 -1.1 0 0.0 0 0.0 12 34
190 A 183 ASN N B B 4 D > TS- 193 0 -98.2 85.6 -178.2 -43.2 131.4 137.6 193 -3.0 193 -0.9 0 0.0 0 0.0 10 32
191 A 184 LYS K T T 4 3 TS- 0 0 60.1 37.4 179.4 -43.6 121.4 29.9 189 -1.1 0 0.0 0 0.0 0 0.0 9 29
192 A 185 GLY G T e < 3 TS+ 0 0 90.0 0.2 -179.3 103.3 122.5 65.2 188 -3.2 182 -2.1 0 0.0 0 0.0 14 43
193 A 186 TYR Y E E ADG< T - 190 181 -114.0 160.4 176.9 -165.9 48.0 138.9 190 -0.9 190 -3.0 0 0.0 0 0.0 12 52
194 A 187 ILE I E E A G - 0 180 -143.8 140.7 177.2 -138.5 16.4 172.9 180 -2.1 180 -2.5 0 0.0 196 -0.5 14 58
195 A 188 LEU L E E AeG - 149 179 -100.3 124.8 -178.8 -162.7 25.4 158.5 148 -0.6 150 -3.2 0 0.0 0 0.0 11 54
196 A 189 MET M E E AeG - 150 178 -114.4 139.5 -179.0 -94.0 28.3 154.5 178 -2.4 178 -2.3 194 -0.5 0 0.0 12 66
197 A 190 ALA A E E A G - 0 177 -51.0 125.7 -179.8 -153.7 39.4 102.9 150 -2.4 0 0.0 0 0.0 0 0.0 13 54
198 A 191 ARG R S e S+ 0 0 -107.2 140.1 -178.6 9.7 73.0 146.7 176 -2.4 0 0.0 0 0.0 0 0.0 13 51
199 A 192 ASN N S S S+ 0 0 65.7 22.2 176.6 126.4 84.3 43.5 0 0.0 0 0.0 0 0.0 0 0.0 9 40
200 A 193 LYS K S S S- 0 0 -102.6 55.6 179.2 -71.8 99.9 117.1 0 0.0 0 0.0 0 0.0 0 0.0 6 38
201 A 194 ASN N S S S- 0 0 58.4 51.5 178.3 -51.5 91.5 24.1 0 0.0 0 0.0 0 0.0 0 0.0 5 35
202 A 198 ASN N S g > TS- 0 0 54.3 52.1 -178.8 -146.9 77.9 21.0 0 0.0 205 -2.4 0 0.0 0 0.0 14 47
203 A 199 ALA A G G > TS- 0 0 -54.9 126.7 179.5 -2.7 74.8 103.4 0 0.0 206 -1.4 0 0.0 0 0.0 14 52
204 A 200 CYS C G G 3 TS- 0 0 65.8 12.5 179.2 -77.7 121.7 51.5 0 0.0 136 -1.3 0 0.0 0 0.0 11 51
205 A 201 GLY G G G X TS+ 0 0 69.8 27.9 -178.0 159.9 78.1 46.5 202 -2.4 208 -2.3 0 0.0 0 0.0 16 53
206 A 202 ILE I T g < TS+ 0 0 -53.1 -31.2 179.4 40.9 73.7 44.5 203 -1.4 0 0.0 0 0.0 0 0.0 14 69
207 A 203 ALA A T T 3 TS+ 0 0 -105.7 18.8 -179.6 88.0 93.3 77.0 0 0.0 116 -3.0 0 0.0 117 -0.6 15 58
208 A 204 ASN N S t < TS+ 0 0 -88.8 -22.9 -179.6 17.9 101.9 49.2 205 -2.3 0 0.0 0 0.0 0 0.0 14 49
209 A 205 LEU L S S S+ 0 0 -148.1 59.9 -179.0 149.5 83.9 110.0 0 0.0 0 0.0 0 0.0 0 0.0 12 54
210 A 206 ALA A e + 0 0 -99.5 140.2 -178.7 157.4 12.5 142.1 0 0.0 113 -2.7 0 0.0 0 0.0 14 63
211 A 207 SER S E E CCC - 112 132 -156.8 159.6 178.0 -164.1 20.6 170.9 132 -2.0 132 -2.2 0 0.0 0 0.0 13 63
212 A 208 PHE F E E CC - 111 0 -147.0 148.3 179.9 -116.9 24.5 171.0 111 -2.1 111 -2.6 0 0.0 0 0.0 12 66
213 A 209 PRO P E E CC - 110 0 -86.9 161.9 177.1 -131.2 19.4 120.7 0 0.0 0 0.0 0 0.0 0 0.0 13 57
214 A 210 LYS K e 0 0 -106.8 143.1 178.8 999.9 999.9 148.1 109 -2.9 108 -3.2 0 0.0 0 0.0 9 48
215 A 211 MET M 0 0 -126.4 999.9 999.9 999.9 999.9 172.8 0 0.0 0 0.0 0 0.0 0 0.0 9 42
1memA.pdb
1MEM COMPLEX (HYDROLASE/INHIBITOR) MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S EETTTTT B TTS HHHHHHHHHHHHHHHHHHS B HHHHHHH TTS GGG HHHHHHHHHHHT EEBTTTS SS G Kabs/Sand
chirality -++--+++-++--------+-+++++++++++++++++++-+-+----++++++++++---+-+--++++++++++-+----+++--+-+-+--++--+ chirality
bends S SSSSS SS SSSSSSSSSSSSSSSSSSS SSSSSSS SSS SSS SSSSSSSSSSSS SSSS SS S bends
turns TTTTTTT TTTT TTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTT TTTTTTTTTTTTTT TTTTT TT turns
5-turns >5555< >5555< >5555< 5-turns
3-turns >3><3< >33< >33< >33< >33<>>3<< >33< >> 3-turns
bridge-2 bridge-2
bridge-1 AA A B BBB bridge-1
sheets AA BB sheets
4-turns >444< >>>>XXXXXXXXXXXX<<<< >>>>X<<<< >>>>XXXXX<<<< >444< 4-turns
summary S EEeTTTTt BtTTt hHHHHHHHHHHHHHHHHHHh BhHHHHHHHhTTtgGGGg hHHHHHHHHHHHhtEEeTTTt SS gG summary
sequence APDSVDYRKKGYVTPVKNQGQCGSCWAFSSVGALEGQLKKKTGKLLNLSPQNLVDCVSENDGCGGGYMTNAFQYVQKNRGIDSEDAYPYVGQEESCMYNP sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand GGEEE EEE TT HHHHHHHHHHT EEEEE SHHHHT SSEE TT TT EEEEEEEEEEETTEEEEEEE SB TTSTBTTEEEEESSS Kabs/Sand
chirality ++++-----------++++++++++++-+----+-+++-++++++++--++-++--+++++-+--+--+----+-+------+--++----+-----++- chirality
bends SS SS SSSSSSSSSSS SSSSSS SS SS SS SSS SS SSSSSSS SSS bends
turns TTT TTTTTTTTTTTTTTTT TTTTTTT TTTTTTTT TTTT TTTTTTTTT turns
5-turns >5555< 5-turns
3-turns 3<< >33< >33X33< >33<>33< >33< >33< >33< 3-turns
bridge-2 C FF*FFFFF GGGGG GGGGG bridge-2
bridge-1 B*B CCC DDDDD ee DDDDD AA FFFFFFF A D D ee bridge-1
sheets BBB CCC AAAAA AA AAAAAAAAAAA AAAAAAA AAAAA sheets
4-turns >>>>XXXX<<<< >>44<< >444< 4-turns
summary GeEEE eEEEetTThHHHHHHHHHHht EEEEE hHHHHht SeEE tTTttTTt EEEEEEEEEEETTEEEEEEEeSBtTTtTBTeEEEEEeSS summary
sequence TGKAAKCRGYREIPEGNEKALKRAVARVGPVSVAIDASLTSFQFYSKGVYYDESCNSDNLNHAVLAVGYGIQKGNKHWIIKNSWGENWGNKGYILMARNK sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand SSGGGTTSS EEE Kabs/Sand
chirality ----++++++--- chirality
bends SSSSSSSSS bends
turns TTTTTTT turns
5-turns 5-turns
3-turns >>3X<3< 3-turns
bridge-2 C bridge-2
bridge-1 CCC bridge-1
sheets CCC sheets
4-turns 4-turns
summary SgGGGgTtSeEEEe summary
sequence NNACGIANLASFPKM sequence
210