Secondary structure calculation program - copyright by David Keith Smith, 1989
1avpA.pdb
1AVP HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 204
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 -125.8 179.9 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 32
2 A 2 GLY G + 0 0 -65.3 -52.0 179.5 64.8 999.9 18.0 0 0.0 4 -3.3 0 0.0 0 0.0 8 35
3 A 3 SER S S S S- 0 0 -72.7 67.5 -178.6 -44.0 141.9 113.3 0 0.0 0 0.0 0 0.0 0 0.0 10 44
4 A 4 SER S S S S- 0 0 63.2 95.2 177.0 -152.1 71.0 24.4 2 -3.3 0 0.0 0 0.0 0 0.0 13 53
5 A 5 GLU E - 0 0 -73.1 -178.8 177.0 -76.6 50.6 105.0 0 0.0 0 0.0 0 0.0 0 0.0 7 44
6 A 6 GLN Q S S S+ 0 0 -72.9 26.6 177.2 98.3 115.2 81.8 0 0.0 0 0.0 0 0.0 0 0.0 7 46
7 A 7 GLU E h > T + 0 0 -108.8 42.5 172.3 103.6 37.1 107.6 0 0.0 11 -0.9 0 0.0 0 0.0 7 49
8 A 8 LEU L H H > TS+ 0 0 -85.2 -15.6 177.9 71.3 76.8 60.4 0 0.0 12 -3.6 0 0.0 0 0.0 12 63
9 A 9 LYS K H H > TS+ 0 0 -64.8 -47.7 179.6 48.2 93.2 25.4 0 0.0 13 -2.4 0 0.0 0 0.0 9 49
10 A 10 ALA A H H > TS+ 0 0 -60.5 -49.9 179.8 41.6 117.6 15.7 0 0.0 14 -2.4 0 0.0 0 0.0 8 43
11 A 11 ILE I H H X TS+ 0 0 -64.0 -43.8 -179.8 51.5 113.7 20.8 7 -0.9 15 -2.4 0 0.0 0 0.0 12 57
12 A 12 VAL V H H < >TS+ 0 0 -59.4 -37.1 178.6 51.4 110.6 30.1 8 -3.6 17 -2.0 0 0.0 0 0.0 14 56
13 A 13 LYS K H H < >5TS+ 0 0 -64.5 -46.5 179.5 50.8 108.1 22.6 9 -2.4 16 -1.6 0 0.0 0 0.0 9 41
14 A 14 ASP D H H < 35TS+ 0 0 -60.0 -40.5 -178.5 59.6 103.9 26.4 10 -2.4 0 0.0 0 0.0 0 0.0 11 37
15 A 15 LEU L T h < 35TS- 0 0 -71.2 0.7 179.5 -108.5 117.7 65.0 11 -2.4 0 0.0 0 0.0 0 0.0 11 47
16 A 16 GLY G T T <5TS+ 0 0 80.0 21.6 179.3 120.1 85.5 44.9 13 -1.6 0 0.0 0 0.0 0 0.0 9 40
17 A 17 CYS C g > > TS+ 0 0 -37.5 -57.5 -179.8 53.5 72.0 31.5 0 0.0 21 -0.7 0 0.0 0 0.0 8 35
19 A 19 PRO P G G 4 3 TS+ 0 0 -59.5 -13.5 -179.6 34.9 120.5 49.9 0 0.0 0 0.0 0 0.0 0 0.0 5 30
20 A 20 TYR Y G e 4 < TS+ 0 0 -114.2 -13.4 -176.3 108.5 91.0 55.5 17 -2.5 40 -1.8 0 0.0 22 -0.7 10 44
21 A 21 PHE F E E T - 0 0 -105.9 -170.5 -179.1 -66.5 60.8 113.8 0 0.0 29 -1.9 0 0.0 0 0.0 12 42
27 A 27 LYS K T T 3 TS+ 0 0 -51.8 -24.6 -178.3 74.6 124.7 45.2 46 -2.2 0 0.0 0 0.0 0 0.0 10 39
28 A 28 ARG R T T 3 T + 0 0 -72.2 -2.4 178.3 140.6 60.3 63.3 0 0.0 0 0.0 0 0.0 0 0.0 6 40
29 A 29 PHE F t < T - 0 0 -43.4 122.7 -179.1 -151.2 43.6 101.1 26 -1.9 0 0.0 0 0.0 0 0.0 8 42
30 A 30 PRO P - 0 0 -72.0 -35.2 -179.0 -113.4 36.3 38.0 0 0.0 0 0.0 0 0.0 0 0.0 8 40
31 A 31 GLY G - 0 0 133.4 -163.1 -178.3 -37.7 45.6 151.2 0 0.0 33 -0.5 0 0.0 0 0.0 8 52
32 A 32 PHE F + 0 0 -109.9 121.9 176.1 179.1 33.8 153.3 0 0.0 34 -0.7 0 0.0 0 0.0 11 52
33 A 33 VAL V + 0 0 -114.8 80.4 -177.4 106.3 53.9 147.3 31 -0.5 0 0.0 0 0.0 0 0.0 8 40
34 A 34 SER S + 0 0 -160.3 75.9 -179.5 166.0 31.2 109.6 32 -0.7 0 0.0 0 0.0 0 0.0 10 39
35 A 35 PRO P S S S+ 0 0 -77.6 10.3 -174.5 38.8 85.5 62.2 0 0.0 0 0.0 0 0.0 0 0.0 8 34
36 A 36 HIS H S S S+ 0 0 -133.6 -17.8 -176.6 54.4 108.2 59.2 0 0.0 0 0.0 0 0.0 0 0.0 7 27
37 A 37 LYS K S S S- 0 0 -126.7 162.3 176.3 -108.2 77.2 149.8 0 0.0 0 0.0 0 0.0 0 0.0 8 35
38 A 38 LEU L + 0 0 -84.2 133.5 178.5 178.0 44.4 134.8 0 0.0 0 0.0 0 0.0 0 0.0 10 45
39 A 39 ALA A E E A B - 0 60 -136.5 155.0 178.3 -179.9 9.2 162.0 60 -1.3 60 -3.2 0 0.0 0 0.0 12 58
40 A 40 CYS C E E AaB - 21 59 -152.0 156.7 -179.9 -176.1 1.6 168.6 20 -1.8 22 -2.6 0 0.0 0 0.0 13 68
41 A 41 ALA A E E A*B - 0 58 -155.2 153.3 178.3 -129.8 25.8 170.7 58 -2.7 58 -3.1 0 0.0 43 -0.6 12 67
42 A 42 ILE I E E AaB - 24 57 -108.1 114.7 -176.5 -168.0 35.4 162.9 23 -1.5 25 -2.3 0 0.0 0 0.0 13 66
43 A 43 VAL V E E AaB - 25 56 -110.9 146.3 178.8 -139.9 14.1 146.2 56 -2.9 56 -2.6 41 -0.6 0 0.0 13 63
44 A 44 ASN N E E A B - 0 55 -99.8 153.8 -179.8 -133.9 15.6 133.6 25 -1.5 0 0.0 0 0.0 0 0.0 14 58
45 A 45 THR T S e S+ 0 0 -76.2 -22.8 -178.1 58.6 87.2 43.7 54 -1.6 0 0.0 0 0.0 0 0.0 14 51
46 A 46 ALA A S S S- 0 0 -106.3 170.8 178.2 -99.8 88.6 121.5 0 0.0 27 -2.2 0 0.0 0 0.0 13 35
47 A 47 GLY G t > > T - 0 0 -85.9 154.8 -178.7 -112.6 36.8 124.5 0 0.0 50 -1.5 0 0.0 51 -0.8 11 27
48 A 48 ARG R T T 4 3 TS+ 0 0 -59.8 -27.7 179.3 67.2 113.9 39.7 0 0.0 0 0.0 0 0.0 0 0.0 7 23
49 A 49 GLU E T T 4 3 TS+ 0 0 -61.9 -32.1 -179.9 49.6 101.4 32.4 0 0.0 0 0.0 0 0.0 0 0.0 4 14
50 A 50 THR T T T 4 < TS- 0 0 -77.1 -29.7 -179.6 -124.6 109.5 40.8 47 -1.5 0 0.0 0 0.0 0 0.0 6 22
51 A 51 GLY G t < T - 0 0 103.2 -14.6 179.0 -72.4 55.9 76.2 47 -0.8 0 0.0 0 0.0 0 0.0 7 25
52 A 52 GLY G - 0 0 101.6 136.7 179.1 -172.3 40.4 76.8 0 0.0 0 0.0 0 0.0 0 0.0 11 36
53 A 53 VAL V S S S+ 0 0 -128.1 -48.1 -179.8 26.1 70.4 51.1 0 0.0 0 0.0 0 0.0 0 0.0 7 47
54 A 54 HIS H e - 0 0 -134.2 127.0 179.4 -151.8 59.7 165.5 0 0.0 45 -1.6 0 0.0 0 0.0 10 63
55 A 55 TRP W E E AB + 44 0 -91.7 135.7 177.8 166.2 22.7 136.0 0 0.0 0 0.0 0 0.0 0 0.0 13 65
56 A 56 MET M E E AB - 43 0 -144.6 159.8 -177.3 -123.2 26.2 161.6 43 -2.6 43 -2.9 0 0.0 0 0.0 15 74
57 A 57 ALA A E E ABC - 42 70 -115.0 142.8 177.3 -169.8 14.9 152.6 70 -2.5 70 -2.7 0 0.0 0 0.0 15 77
58 A 58 PHE F E E ABC - 41 69 -123.1 142.1 179.7 -179.3 9.5 163.1 41 -3.1 41 -2.7 0 0.0 0 0.0 12 77
59 A 59 ALA A E E ABC - 40 68 -142.8 146.9 -178.5 -152.0 11.9 171.9 68 -1.6 68 -3.3 0 0.0 0 0.0 13 70
60 A 60 TRP W E E ABC - 39 67 -128.5 125.7 178.6 -168.7 6.9 168.9 39 -3.2 39 -1.3 0 0.0 0 0.0 12 65
61 A 61 ASN N E E >A C >T - 0 66 -111.5 100.9 179.9 -175.0 3.0 155.2 66 -2.4 66 -1.6 0 0.0 65 -0.9 13 54
62 A 62 PRO P T T 4 5TS+ 0 0 -63.9 -35.8 -179.7 63.1 80.5 27.3 0 0.0 0 0.0 0 0.0 0 0.0 13 42
63 A 63 ARG R T T 4 5TS+ 0 0 -55.5 -47.7 -180.0 23.4 120.2 23.0 0 0.0 0 0.0 0 0.0 0 0.0 5 32
64 A 64 SER S T T 4 5TS- 0 0 -98.2 -1.1 179.6 -129.8 103.5 64.8 0 0.0 0 0.0 0 0.0 0 0.0 6 33
65 A 65 LYS K T e < 5T + 0 0 56.4 36.8 179.3 142.5 58.8 33.4 61 -0.9 106 -1.7 0 0.0 0 0.0 10 41
66 A 66 THR T E E ACd T - 0 0 -112.0 115.3 -178.7 -130.4 38.7 165.5 69 -0.6 74 -2.5 0 0.0 0 0.0 13 67
72 A 72 PRO P T T 3 TS+ 0 0 -40.1 -24.1 179.4 52.1 101.4 56.2 0 0.0 114 -2.4 0 0.0 115 -1.2 13 66
73 A 73 PHE F T T 3 TS- 0 0 -91.8 -17.5 -179.3 -133.6 97.0 48.4 0 0.0 0 0.0 0 0.0 0 0.0 9 62
74 A 74 GLY G t < T + 0 0 70.9 23.7 179.2 177.1 40.3 40.4 71 -2.5 0 0.0 0 0.0 0 0.0 13 51
75 A 75 PHE F - 0 0 -63.4 145.3 179.1 -112.4 30.7 107.1 0 0.0 0 0.0 0 0.0 0 0.0 12 43
76 A 76 SER S h > T - 0 0 -70.1 162.6 178.8 -109.7 28.3 105.8 0 0.0 80 -2.4 0 0.0 0 0.0 7 35
77 A 77 ASP D H H > TS+ 0 0 -61.4 -38.0 179.1 56.9 122.8 22.3 0 0.0 81 -2.8 0 0.0 0 0.0 7 33
78 A 78 GLN Q H H > TS+ 0 0 -57.8 -49.3 -179.9 40.3 111.3 18.6 0 0.0 82 -2.2 0 0.0 0 0.0 7 22
79 A 79 ARG R H H > TS+ 0 0 -73.6 -24.1 178.0 57.1 111.9 39.0 0 0.0 83 -2.6 0 0.0 0 0.0 9 27
80 A 80 LEU L H H X TS+ 0 0 -67.2 -47.8 180.0 46.4 108.6 20.3 76 -2.4 84 -2.0 0 0.0 86 -1.1 12 36
81 A 81 LYS K H H X TS+ 0 0 -59.5 -46.8 -179.3 42.1 119.5 20.0 77 -2.8 85 -1.5 0 0.0 0 0.0 10 25
82 A 82 GLN Q H H < TS+ 0 0 -65.5 -66.4 -178.2 34.5 121.6 7.3 78 -2.2 0 0.0 0 0.0 0 0.0 8 19
83 A 83 VAL V H H < TS+ 0 0 -57.2 -45.9 -176.4 16.5 138.6 25.5 79 -2.6 0 0.0 0 0.0 0 0.0 6 25
84 A 84 TYR Y H H < TS- 0 0 -112.5 -0.1 -178.0 -127.4 89.4 64.3 80 -2.0 0 0.0 0 0.0 0 0.0 10 33
85 A 85 GLN Q h < T + 0 0 53.4 39.8 -179.1 146.1 61.7 29.0 81 -1.5 0 0.0 0 0.0 0 0.0 8 29
86 A 86 PHE F + 0 0 -112.4 147.0 179.2 176.5 27.5 146.8 80 -1.1 0 0.0 0 0.0 0 0.0 10 42
87 A 87 GLU E - 0 0 -146.5 133.9 -179.9 -170.1 16.9 170.1 0 0.0 0 0.0 0 0.0 0 0.0 8 40
88 A 88 TYR Y h > T + 0 0 -116.6 27.6 177.0 110.7 58.9 92.1 0 0.0 92 -0.9 0 0.0 0 0.0 6 52
89 A 89 GLU E H H > TS+ 0 0 -68.6 -48.8 -175.1 45.2 75.9 25.7 0 0.0 93 -1.8 0 0.0 0 0.0 6 35
90 A 90 SER S H H > TS+ 0 0 -71.0 -33.6 -179.5 52.2 111.7 18.4 0 0.0 94 -2.6 0 0.0 0 0.0 8 32
91 A 91 LEU L H H > TS+ 0 0 -70.1 -26.6 176.7 52.1 107.7 41.8 0 0.0 95 -2.1 0 0.0 0 0.0 11 45
92 A 92 LEU L H H X TS+ 0 0 -71.8 -47.5 179.7 47.6 110.9 21.9 88 -0.9 96 -2.5 0 0.0 0 0.0 9 47
93 A 93 ARG R H H X TS+ 0 0 -55.5 -56.7 -179.8 46.3 114.2 12.4 89 -1.8 97 -2.7 0 0.0 0 0.0 8 32
94 A 94 ARG R H H X TS+ 0 0 -51.8 -50.2 -178.9 51.9 112.2 21.1 90 -2.6 98 -3.3 0 0.0 0 0.0 12 33
95 A 95 SER S H H X TS+ 0 0 -57.1 -41.6 179.1 45.1 111.6 31.9 91 -2.1 99 -1.9 0 0.0 0 0.0 13 46
96 A 96 ALA A H H X TS+ 0 0 -66.0 -51.8 -179.9 46.1 116.7 14.2 92 -2.5 100 -2.4 0 0.0 0 0.0 11 40
97 A 97 ILE I H H < TS+ 0 0 -55.6 -49.2 -178.2 38.5 120.1 25.2 93 -2.7 0 0.0 0 0.0 0 0.0 10 29
98 A 98 ALA A H H < TS+ 0 0 -78.3 -25.8 -176.0 28.5 128.7 41.2 94 -3.3 0 0.0 0 0.0 0 0.0 11 32
99 A 99 SER S H H < TS+ 0 0 -120.1 -0.4 179.6 67.3 105.6 61.6 95 -1.9 0 0.0 0 0.0 0 0.0 13 37
100 A 100 SER S h < > T - 0 0 -130.1 128.8 180.0 -146.5 59.9 166.5 96 -2.4 103 -1.9 0 0.0 0 0.0 13 33
101 A 101 PRO P T T 3 TS+ 0 0 -50.6 -50.6 -179.9 40.3 104.9 27.5 0 0.0 0 0.0 0 0.0 0 0.0 6 24
102 A 102 ASP D T T 3 TS- 0 0 -86.6 12.8 180.0 -119.0 110.9 74.6 0 0.0 0 0.0 0 0.0 0 0.0 4 20
103 A 103 ARG R S t < TS+ 0 0 56.5 25.9 178.7 119.8 76.7 43.3 100 -1.9 0 0.0 0 0.0 0 0.0 9 27
104 A 104 CYS C + 0 0 -116.3 165.1 -176.2 179.1 37.8 139.9 0 0.0 0 0.0 0 0.0 0 0.0 8 32
105 A 105 ILE I - 0 0 -161.8 151.0 176.9 -129.1 25.0 168.9 0 0.0 107 -0.5 0 0.0 0 0.0 9 38
106 A 106 THR T E E Ad - 66 0 -113.7 122.1 179.9 -153.5 21.4 165.3 65 -1.7 67 -2.8 0 0.0 0 0.0 7 37
107 A 107 LEU L E E Ad - 67 0 -94.1 131.7 178.3 -174.6 10.8 147.6 105 -0.5 0 0.0 0 0.0 0 0.0 8 46
108 A 108 GLU E E E Ad + 68 0 -128.9 110.9 180.0 171.7 11.3 166.2 67 -2.6 69 -2.6 0 0.0 0 0.0 8 42
109 A 109 LYS K E E Ad - 69 0 -123.2 147.8 179.7 -105.2 36.2 161.2 0 0.0 0 0.0 0 0.0 0 0.0 9 48
110 A 110 SER S e - 0 0 -67.0 138.1 178.5 -167.6 22.0 114.7 69 -1.7 0 0.0 0 0.0 0 0.0 11 47
111 A 111 THR T e + 0 0 -112.1 17.7 -179.2 68.4 64.5 81.2 0 0.0 155 -0.8 0 0.0 0 0.0 9 34
112 A 112 GLN Q E E BE S- 154 0 -134.2 158.5 179.3 -118.1 76.3 158.4 0 0.0 0 0.0 0 0.0 0 0.0 12 44
113 A 113 SER S E E BE + 153 0 -97.9 146.9 176.4 172.1 24.4 136.2 153 -3.1 153 -2.6 0 0.0 0 0.0 15 58
114 A 114 VAL V + 0 0 -122.3 -11.2 -177.0 78.0 64.5 68.2 72 -2.4 0 0.0 0 0.0 0 0.0 13 61
115 A 115 GLN Q S S S- 0 0 -110.4 142.7 -179.7 -115.2 80.7 146.8 72 -1.2 0 0.0 0 0.0 0 0.0 13 63
116 A 116 GLY G t > T - 0 0 -71.3 149.0 -179.5 -114.9 28.4 110.0 0 0.0 119 -1.8 0 0.0 0 0.0 12 52
117 A 117 PRO P T T 3 TS+ 0 0 -55.6 -29.0 179.9 37.0 116.5 41.4 0 0.0 0 0.0 0 0.0 0 0.0 6 47
118 A 118 ASN N T T 3 TS+ 0 0 -104.3 2.2 -177.6 117.0 93.4 70.6 0 0.0 201 -2.2 0 0.0 0 0.0 9 40
119 A 119 SER S t < T - 0 0 -76.0 148.4 178.6 -163.6 47.9 116.0 116 -1.8 0 0.0 0 0.0 0 0.0 13 47
120 A 120 ALA A + 0 0 -118.0 36.4 -178.9 104.2 63.7 100.8 197 -1.3 0 0.0 196 -0.6 0 0.0 12 49
121 A 121 ALA A h > T + 0 0 -104.1 15.4 179.8 114.6 37.2 76.6 0 0.0 125 -1.7 0 0.0 0 0.0 13 65
122 A 122 CYS C H H > TS+ 0 0 -51.9 -51.4 -179.4 51.1 74.5 28.2 0 0.0 126 -1.5 0 0.0 0 0.0 13 73
123 A 123 GLY G H H > TS+ 0 0 -56.7 -40.6 -179.6 50.7 110.5 25.8 0 0.0 127 -1.4 0 0.0 0 0.0 13 67
124 A 124 LEU L H H > TS+ 0 0 -67.3 -34.3 179.1 54.6 105.4 33.0 0 0.0 128 -1.7 0 0.0 0 0.0 10 77
125 A 125 PHE F H H X TS+ 0 0 -68.9 -28.4 178.9 55.9 105.4 36.2 121 -1.7 129 -1.6 0 0.0 0 0.0 10 79
126 A 126 CYS C H H X TS+ 0 0 -70.0 -39.9 178.0 50.9 104.7 29.7 122 -1.5 130 -2.2 0 0.0 0 0.0 15 74
127 A 127 CYS C H H X TS+ 0 0 -64.2 -42.1 -180.0 52.7 108.3 23.4 123 -1.4 131 -1.9 0 0.0 0 0.0 12 78
128 A 128 MET M H H X TS+ 0 0 -61.8 -39.2 178.2 47.2 110.9 28.0 124 -1.7 132 -1.4 0 0.0 0 0.0 13 72
129 A 129 PHE F H H X TS+ 0 0 -69.9 -38.5 179.6 54.9 108.0 29.4 125 -1.6 133 -2.5 0 0.0 0 0.0 14 77
130 A 130 LEU L H H X TS+ 0 0 -64.8 -32.0 176.3 53.5 105.3 32.3 126 -2.2 134 -2.8 0 0.0 0 0.0 13 68
131 A 131 HIS H H H X TS+ 0 0 -64.8 -43.2 179.5 48.4 109.7 24.0 127 -1.9 135 -1.8 0 0.0 0 0.0 13 61
132 A 132 ALA A H H X TS+ 0 0 -62.8 -39.4 -179.9 48.7 113.1 25.7 128 -1.4 136 -2.3 0 0.0 0 0.0 15 54
133 A 133 PHE F H H < TS+ 0 0 -67.7 -47.0 -179.7 50.8 108.5 22.6 129 -2.5 0 0.0 0 0.0 0 0.0 12 57
134 A 134 ALA A H H < TS+ 0 0 -59.6 -37.0 -179.3 36.5 120.8 28.8 130 -2.8 0 0.0 0 0.0 0 0.0 10 48
135 A 135 ASN N H H < TS+ 0 0 -88.4 -26.8 -178.8 21.7 134.1 41.1 131 -1.8 0 0.0 0 0.0 0 0.0 6 38
136 A 136 TRP W h < > T + 0 0 -142.6 66.4 -179.3 167.6 65.0 115.8 132 -2.3 139 -1.5 0 0.0 0 0.0 9 37
137 A 137 PRO P T T 3 TS+ 0 0 -59.0 -11.4 178.7 53.3 78.7 57.1 0 0.0 0 0.0 0 0.0 0 0.0 9 48
138 A 138 GLN Q T T 3 TS+ 0 0 -96.6 -21.8 -178.4 20.5 124.2 46.3 0 0.0 0 0.0 0 0.0 0 0.0 7 38
139 A 139 THR T S t < TS+ 0 0 -144.6 61.8 -179.5 141.3 73.4 115.3 136 -1.5 0 0.0 0 0.0 0 0.0 9 38
140 A 140 PRO P + 0 0 -78.5 -26.2 -178.6 62.8 63.4 39.0 0 0.0 0 0.0 0 0.0 0 0.0 12 49
141 A 141 MET M S S S- 0 0 -67.5 -40.4 -179.0 -22.2 118.8 31.0 0 0.0 0 0.0 0 0.0 0 0.0 9 51
142 A 142 ASP D S S S+ 0 0 -157.9 179.5 179.1 64.3 104.7 159.1 0 0.0 0 0.0 0 0.0 0 0.0 7 40
143 A 143 HIS H S S S+ 0 0 62.1 43.6 177.6 100.8 83.0 25.9 0 0.0 0 0.0 0 0.0 0 0.0 8 22
144 A 144 ASN N S t > TS- 0 0 -154.1 150.9 -179.5 -102.3 85.2 171.4 0 0.0 148 -2.0 0 0.0 0 0.0 11 25
145 A 145 PRO P T T 4 TS+ 0 0 -41.0 -44.3 -179.1 44.0 116.5 35.4 0 0.0 0 0.0 0 0.0 0 0.0 7 31
146 A 146 THR T T g 4 > TS+ 0 0 -71.2 -55.1 -177.2 38.3 118.1 13.7 0 0.0 149 -1.3 0 0.0 0 0.0 9 45
147 A 147 MET M G G 4 > TS+ 0 0 -74.6 -14.8 177.5 72.6 101.3 52.3 0 0.0 150 -1.1 0 0.0 0 0.0 14 48
148 A 148 ASN N G G < 3 TS+ 0 0 -72.3 -12.9 178.7 71.0 85.8 51.1 144 -2.0 0 0.0 0 0.0 0 0.0 9 35
149 A 149 LEU L G G < TS+ 0 0 -74.4 -20.7 -178.8 49.4 99.5 47.7 146 -1.3 0 0.0 0 0.0 0 0.0 8 38
150 A 150 ILE I S g < TS- 0 0 -121.4 159.4 -178.3 -135.3 75.1 150.7 147 -1.1 0 0.0 0 0.0 0 0.0 10 50
151 A 151 THR T - 0 0 -119.7 130.9 179.0 -138.3 12.4 160.6 0 0.0 0 0.0 0 0.0 0 0.0 10 44
152 A 152 GLY G - 0 0 -84.6 146.2 -178.4 -158.2 15.4 125.7 0 0.0 0 0.0 0 0.0 0 0.0 7 50
153 A 153 VAL V E E BE - 113 0 -126.6 134.5 179.9 -96.7 32.4 165.8 113 -2.6 113 -3.1 0 0.0 0 0.0 10 41
154 A 154 PRO P E E BE > T - 112 0 -48.9 132.7 -178.1 -126.4 36.4 105.1 0 0.0 157 -1.9 0 0.0 0 0.0 9 31
155 A 155 ASN N G e > TS+ 0 0 -55.0 -36.2 178.9 65.9 107.2 34.7 111 -0.8 158 -2.2 0 0.0 0 0.0 11 36
156 A 156 SER S G G 3 TS+ 0 0 -57.3 -24.1 -179.7 52.7 101.7 38.0 0 0.0 0 0.0 0 0.0 0 0.0 5 28
157 A 157 MET M G G X TS+ 0 0 -96.5 10.6 -179.3 110.9 72.7 74.0 154 -1.9 160 -1.4 0 0.0 0 0.0 8 29
158 A 158 LEU L T g < TS+ 0 0 -52.6 -43.2 -179.1 36.8 86.2 30.5 155 -2.2 0 0.0 0 0.0 0 0.0 12 36
159 A 159 ASN N T T 3 TS+ 0 0 -91.9 2.4 -178.3 125.2 86.3 65.8 0 0.0 0 0.0 0 0.0 0 0.0 8 32
160 A 160 SER S t X T - 0 0 -69.6 118.8 178.8 -139.5 61.1 117.6 157 -1.4 162 -1.7 0 0.0 163 -1.4 7 24
161 A 161 PRO P T T 3 TS+ 0 0 -76.5 91.7 -176.1 62.4 97.6 135.7 0 0.0 0 0.0 0 0.0 0 0.0 5 21
162 A 162 GLN Q T T 3 TS+ 0 0 179.0 -45.4 179.1 41.9 102.7 95.4 160 -1.7 0 0.0 0 0.0 0 0.0 5 20
163 A 163 VAL V S h > X TS+ 0 0 -97.8 -4.6 -179.3 96.3 86.6 57.3 160 -1.4 167 -1.9 0 0.0 166 -1.1 10 30
164 A 164 GLN Q H H > 3 TS+ 0 0 -53.6 -41.4 179.4 55.3 80.3 29.4 0 0.0 168 -2.1 0 0.0 0 0.0 11 35
165 A 165 PRO P H H > 3 TS+ 0 0 -63.6 -29.9 177.7 52.1 106.1 31.3 0 0.0 169 -1.9 0 0.0 0 0.0 7 29
166 A 166 THR T H H > < TS+ 0 0 -67.5 -42.3 -179.7 49.0 110.6 23.3 163 -1.1 170 -2.4 0 0.0 0 0.0 8 35
167 A 167 LEU L H H X TS+ 0 0 -67.7 -32.2 178.7 47.4 111.2 35.9 163 -1.9 171 -1.2 0 0.0 0 0.0 12 48
168 A 168 ARG R H H X TS+ 0 0 -75.9 -38.3 178.2 51.5 111.7 24.8 164 -2.1 172 -1.7 0 0.0 0 0.0 11 44
169 A 169 ARG R H H X TS+ 0 0 -59.6 -47.9 178.9 57.6 104.2 22.2 165 -1.9 173 -2.8 0 0.0 0 0.0 9 35
170 A 170 ASN N H H X TS+ 0 0 -48.7 -44.5 -179.3 46.7 109.0 26.4 166 -2.4 174 -1.9 0 0.0 0 0.0 13 48
171 A 171 GLN Q H H X TS+ 0 0 -71.5 -31.8 177.8 55.1 107.1 36.9 167 -1.2 175 -2.4 0 0.0 0 0.0 11 54
172 A 172 GLU E H H X TS+ 0 0 -64.0 -46.1 179.6 46.5 111.3 17.3 168 -1.7 176 -2.2 0 0.0 0 0.0 8 42
173 A 173 GLN Q H H X TS+ 0 0 -62.0 -38.0 177.9 55.1 109.3 31.5 169 -2.8 177 -2.1 0 0.0 0 0.0 10 42
174 A 174 LEU L H H X TS+ 0 0 -58.1 -59.5 -179.8 47.2 108.7 9.5 170 -1.9 178 -2.3 0 0.0 0 0.0 12 57
175 A 175 TYR Y H H X TS+ 0 0 -50.4 -47.1 -179.2 46.5 114.0 28.6 171 -2.4 179 -2.3 0 0.0 0 0.0 9 53
176 A 176 SER S H H X TS+ 0 0 -68.6 -32.7 179.0 54.0 109.5 33.0 172 -2.2 180 -2.2 0 0.0 0 0.0 8 39
177 A 177 PHE F H H X TS+ 0 0 -66.4 -43.7 178.5 43.0 112.8 25.0 173 -2.1 181 -2.0 0 0.0 0 0.0 9 42
178 A 178 LEU L H H X TS+ 0 0 -68.5 -36.1 178.3 57.8 110.7 28.3 174 -2.3 182 -2.5 0 0.0 0 0.0 11 53
179 A 179 GLU E H H < TS+ 0 0 -58.4 -43.5 -179.6 44.1 110.2 26.8 175 -2.3 0 0.0 0 0.0 0 0.0 11 35
180 A 180 ARG R H H < TS+ 0 0 -70.1 -42.6 -176.2 27.4 126.6 27.0 176 -2.2 0 0.0 0 0.0 0 0.0 8 29
181 A 181 HIS H H H < TS+ 0 0 -103.8 -0.8 -177.3 71.7 108.2 62.9 177 -2.0 0 0.0 0 0.0 0 0.0 8 38
182 A 182 SER S h X T - 0 0 -127.2 101.7 179.6 -177.6 43.4 144.2 178 -2.5 186 -2.9 0 0.0 0 0.0 11 38
183 A 183 PRO P H H > TS+ 0 0 -55.4 -39.2 178.7 54.1 94.3 27.4 0 0.0 187 -2.7 0 0.0 0 0.0 9 27
184 A 184 TYR Y H H 4 TS+ 0 0 -62.5 -42.7 179.0 45.3 109.5 28.7 0 0.0 0 0.0 0 0.0 0 0.0 9 33
185 A 185 PHE F H H > > TS+ 0 0 -65.8 -50.9 179.4 51.7 112.5 15.6 0 0.0 188 -2.3 0 0.0 189 -0.8 11 45
186 A 186 ARG R H H < > TS+ 0 0 -48.8 -52.9 -179.6 48.7 109.8 21.5 182 -2.9 189 -1.2 0 0.0 0 0.0 10 29
187 A 187 SER S T h < 3 TS+ 0 0 -73.6 10.7 -179.7 34.7 123.2 73.4 183 -2.7 0 0.0 0 0.0 0 0.0 6 22
188 A 188 HIS H T h > < TS+ 0 0 -146.1 10.3 -179.2 125.7 78.0 74.7 185 -2.3 192 -2.6 0 0.0 0 0.0 8 32
189 A 189 SER S H H X < TS+ 0 0 -37.7 -70.0 -178.3 47.5 73.6 30.6 186 -1.2 193 -3.1 185 -0.8 0 0.0 9 36
190 A 190 ALA A H H > TS+ 0 0 -46.0 -42.6 -179.4 46.5 116.1 32.4 0 0.0 194 -1.8 0 0.0 0 0.0 6 26
191 A 191 GLN Q H H > TS+ 0 0 -67.5 -52.4 -178.6 42.2 117.0 15.0 0 0.0 195 -2.1 0 0.0 0 0.0 8 30
192 A 192 ILE I H H X TS+ 0 0 -62.4 -52.0 178.9 47.7 115.2 18.3 188 -2.6 196 -2.1 0 0.0 0 0.0 12 45
193 A 193 ARG R H H < TS+ 0 0 -54.4 -48.8 -179.8 45.0 116.1 22.4 189 -3.1 0 0.0 0 0.0 0 0.0 9 45
194 A 194 SER S H H < TS+ 0 0 -65.1 -34.2 179.9 48.8 114.8 32.8 190 -1.8 0 0.0 0 0.0 0 0.0 8 32
195 A 195 ALA A H H < TS+ 0 0 -78.0 -23.4 -178.2 31.6 123.5 41.9 191 -2.1 0 0.0 0 0.0 0 0.0 11 33
196 A 196 THR T S h < TS+ 0 0 -122.1 21.7 -178.8 159.2 86.7 82.6 192 -2.1 120 -0.6 0 0.0 0 0.0 13 50
197 A 197 SER S t > T - 0 0 -48.0 156.7 -179.3 -114.6 51.9 84.0 0 0.0 120 -1.3 0 0.0 200 -0.9 10 41
198 A 198 PHE F T T 3 TS+ 0 0 -62.1 -30.2 -176.7 32.0 117.6 39.0 0 0.0 0 0.0 0 0.0 0 0.0 11 46
199 A 199 CYS C T T > TS+ 0 0 -115.7 13.0 -178.0 122.0 82.7 76.7 0 0.0 202 -2.1 0 0.0 0 0.0 8 32
200 A 200 HIS H T T < TS+ 0 0 -49.8 -30.8 -177.9 36.0 80.6 47.5 197 -0.9 0 0.0 0 0.0 0 0.0 11 31
201 A 201 LEU L T T 3 TS+ 0 0 -112.3 12.5 -179.1 140.8 81.7 74.8 118 -2.2 0 0.0 0 0.0 0 0.0 7 25
202 A 202 LYS K t < T - 0 0 -58.3 137.5 179.8 -110.2 56.3 104.6 199 -2.1 0 0.0 0 0.0 0 0.0 6 20
203 A 203 ASN N 0 0 -69.9 149.5 179.6 999.9 999.9 112.3 0 0.0 0 0.0 0 0.0 0 0.0 3 13
204 A 204 MET M 0 0 -112.6 999.9 999.9 999.9 999.9 133.1 0 0.0 0 0.0 0 0.0 0 0.0 2 6
1avpA.pdb
1AVP HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SS S HHHHHHHTT GGGEEEEE TT SSS EEEEEESS TTT S EEEEEEETTTTEEEEE TT HHHHHHHH HHHHHHHHHHH Kabs/Sand
chirality +---+++++++++-+++++---+--++---+++++-+------+--++---+-+------++-+---++-+-+--+++++++-++-++++++++++++- chirality
bends SS S SSSSSSSSS SSS S SSS SS SSS S SSS SS SSSSSSSS SSSSSSSSSSS bends
turns TTTTTTTTTTTTTTT TTTT TTTTT TTTTTT TTTT TTTTTTTTTT TTTTTTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33<>>3<< >33< >33< >33< > 3-turns
bridge-2 BBBBBB CCCCC dddd bridge-2
bridge-1 a**aa a*aa BBBBBB CCCCC bridge-1
sheets AAAAA AAAAAA AAAAAAA AAAAA sheets
4-turns >>>>X<<<< >444< >444< >444< >>>>XX<<<< >>>>XXXXX<<<< 4-turns
summary SS ShHHHHHHHhTgGGeEEEEEtTTt SSS EEEEEEeStTTTt SeEEEEEEETTTeEEEEEtTTt hHHHHHHHHh hHHHHHHHHHHHh summary
sequence MGSSEQELKAIVKDLGCGPYFLGTYDKRFPGFVSPHKLACAIVNTAGRETGGVHWMAFAWNPRSKTCYLFEPFGFSDQRLKQVYQFEYESLLRRSAIASS sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand TTS EEEE EE S TT HHHHHHHHHHHHHH TTS SSSSTTGGGS EEGGGTT TTSHHHHHHHHHHHHHHHHHH HHHHTTHHHHHHHS TTT Kabs/Sand
chirality +-++---+--+-++--++-+++++++++++++++++++++-++-+++++-----+++++-+++++++++++++++++++++-++++++++++++++-+++ chirality
bends SSS S S SS SSSSSSSSSSSSSS SSS SSSSSSSSSS SSSSS SSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSS SSS bends
turns TTT TTTT TTTTTTTTTTTTTTTTTTT TTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns 33< >33< >33< >>3<< >>3X<3X33X33< >>3<< >3>< 3-turns
bridge-2 bridge-2
bridge-1 dddd EE EE bridge-1
sheets AAAA BB BB sheets
4-turns >>>>XXXXXXXX<<<< >444< >>>>XXXXXXXXXXXX<<4><<>X>>X<<<< 4-turns
summary TTt EEEEeeEE StTTt hHHHHHHHHHHHHHHhTTt SSStTgGGGg EEeGGgTtTThHHHHHHHHHHHHHHHHHHhHHHHhhHHHHHHHhtTTT summary
sequence PDRCITLEKSTQSVQGPNSAACGLFCCMFLHAFANWPQTPMDHNPTMNLITGVPNSMLNSPQVQPTLRRNQEQLYSFLERHSPYFRSHSAQIRSATSFCH sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand T Kabs/Sand
chirality +- chirality
bends S bends
turns TT turns
5-turns 5-turns
3-turns 3< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns 4-turns
summary Tt summary
sequence LKNM sequence