Secondary structure calculation program - copyright by David Keith Smith, 1989
2pelA.pdb
2PEL LECTIN (AGGLUTININ) MOL_ID: 1; MOL_ID: 1;
Sequence length - 232
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 0 999.9 136.4 178.9 999.9 999.9 999.9 0 0.0 3 -0.6 0 0.0 0 0.0 7 23
2 A 2 GLU E E E AA - 229 0 -114.4 106.3 -178.4 -178.9 999.9 162.2 229 -2.1 229 -2.3 0 0.0 0 0.0 7 29
3 A 3 THR T E E AA - 228 0 -119.0 143.0 178.6 -173.4 20.9 153.9 1 -0.6 0 0.0 0 0.0 0 0.0 8 31
4 A 4 VAL V E E AA + 227 0 -127.2 123.2 178.9 163.1 20.3 176.7 227 -1.8 227 -2.0 0 0.0 0 0.0 9 35
5 A 5 SER S E E AA + 226 0 -147.6 144.6 -179.8 165.8 6.0 172.1 0 0.0 0 0.0 0 0.0 0 0.0 8 35
6 A 6 PHE F E E AA - 225 0 -154.8 157.3 -178.4 -151.9 18.2 165.4 225 -2.1 225 -2.8 0 0.0 0 0.0 7 34
7 A 7 ASN N E E AA - 224 0 -140.1 117.7 178.0 -172.2 5.3 164.1 0 0.0 9 -0.6 0 0.0 0 0.0 8 35
8 A 8 PHE F E E AA + 223 0 -112.8 106.0 178.6 166.6 13.6 158.2 223 -4.2 223 -2.4 0 0.0 0 0.0 8 40
9 A 9 ASN N S S S- 0 0 -83.9 -22.3 179.8 -2.9 81.7 51.8 7 -0.6 0 0.0 0 0.0 0 0.0 7 31
10 A 10 SER S S S S- 0 0 -161.2 161.0 -178.8 -119.5 78.5 159.2 0 0.0 0 0.0 0 0.0 0 0.0 9 34
11 A 11 PHE F - 0 0 -113.3 158.9 -180.0 -161.6 20.6 138.2 30 -2.9 0 0.0 0 0.0 0 0.0 11 41
12 A 12 SER S t > T - 0 0 -142.6 148.4 179.5 -108.7 24.8 171.8 0 0.0 15 -1.2 0 0.0 0 0.0 7 32
13 A 13 GLU E T T 3 TS+ 0 0 -75.6 132.8 178.8 23.0 101.9 125.6 0 0.0 0 0.0 0 0.0 0 0.0 5 29
14 A 14 GLY G T T 3 TS+ 0 0 90.4 4.5 179.0 150.6 77.3 61.8 0 0.0 0 0.0 0 0.0 0 0.0 4 24
15 A 15 ASN N t X T - 0 0 -74.5 118.1 179.1 -144.8 43.1 128.0 12 -1.2 18 -2.0 0 0.0 0 0.0 6 26
16 A 16 PRO P T T 3 TS+ 0 0 -54.2 -20.9 -178.2 65.4 94.0 49.3 0 0.0 0 0.0 0 0.0 0 0.0 6 18
17 A 17 ALA A T e 3 TS+ 0 0 -83.9 -7.2 179.6 68.1 93.6 56.8 0 0.0 49 -3.1 0 0.0 0 0.0 7 30
18 A 18 ILE I E E BB < T - 48 0 -120.1 128.9 178.1 -161.9 61.4 168.4 15 -2.0 0 0.0 0 0.0 0 0.0 9 47
19 A 19 ASN N E E BB - 47 0 -103.4 130.2 177.5 -154.8 10.9 151.4 47 -2.1 47 -2.3 0 0.0 0 0.0 9 39
20 A 20 PHE F E E BB - 46 0 -108.5 139.9 179.3 -174.1 9.9 148.4 0 0.0 0 0.0 0 0.0 0 0.0 9 45
21 A 21 GLN Q E E BB - 45 0 -134.9 129.8 -179.9 -22.5 53.1 175.1 45 -2.7 45 -3.2 0 0.0 0 0.0 10 47
22 A 22 GLY G E E BB S- 44 0 77.1 -144.5 -176.7 -0.6 121.2 114.3 0 0.0 0 0.0 0 0.0 0 0.0 9 43
23 A 23 ASP D S e S+ 0 0 -73.3 19.5 -179.5 145.1 85.3 82.1 43 -3.6 0 0.0 0 0.0 0 0.0 11 49
24 A 24 VAL V - 0 0 -66.8 139.8 178.8 -175.7 24.1 112.0 0 0.0 0 0.0 0 0.0 0 0.0 15 51
25 A 25 THR T E E AC - 33 0 -135.0 148.5 178.1 -141.8 22.5 160.2 33 -2.2 33 -3.2 0 0.0 27 -0.5 8 42
26 A 26 VAL V E E AC - 32 0 -110.0 117.0 -179.0 -145.4 27.3 169.0 0 0.0 0 0.0 0 0.0 0 0.0 12 37
27 A 27 LEU L e > T - 0 0 -82.7 166.9 -178.5 -104.1 27.8 109.9 31 -3.2 30 -1.9 25 -0.5 0 0.0 8 32
28 A 28 SER S T T 3 TS+ 0 0 -65.4 -10.8 179.4 59.9 120.8 51.7 0 0.0 0 0.0 0 0.0 0 0.0 5 18
29 A 29 ASN N T T 3 TS- 0 0 -95.2 -6.1 -179.4 -104.3 119.1 62.7 0 0.0 0 0.0 0 0.0 0 0.0 6 20
30 A 30 GLY G S t < TS+ 0 0 97.4 -8.4 177.6 126.4 82.0 71.0 27 -1.9 11 -2.9 0 0.0 0 0.0 10 31
31 A 31 ASN N e - 0 0 -80.3 151.8 178.8 -132.6 56.5 119.9 0 0.0 27 -3.2 0 0.0 0 0.0 13 43
32 A 32 ILE I E E ACD - 26 220 -106.5 138.5 177.7 -152.0 8.8 150.1 220 -2.2 220 -1.7 0 0.0 34 -0.6 12 54
33 A 33 GLN Q E E ACD - 25 219 -113.2 113.2 -177.2 -165.0 6.4 166.9 25 -3.2 25 -2.2 0 0.0 0 0.0 13 58
34 A 34 LEU L e + 0 0 -70.4 -40.4 -177.9 43.7 63.7 30.9 218 -2.5 0 0.0 32 -0.6 0 0.0 18 62
35 A 35 THR T S S S- 0 0 -114.5 163.5 179.2 -124.4 73.2 135.9 0 0.0 37 -0.6 0 0.0 0 0.0 15 61
36 A 36 ASN N t > T - 0 0 -97.6 119.9 -178.6 -153.2 17.6 156.4 0 0.0 39 -1.1 0 0.0 0 0.0 11 49
37 A 37 LEU L T T 3 TS+ 0 0 -67.3 -22.6 -178.6 53.9 91.0 47.7 35 -0.6 0 0.0 0 0.0 0 0.0 8 43
38 A 38 ASN N T T 3 TS+ 0 0 -93.8 2.7 -179.1 87.6 93.7 68.8 0 0.0 0 0.0 0 0.0 0 0.0 4 34
39 A 39 LYS K S t X TS- 0 0 -112.1 143.7 178.2 -122.8 74.9 147.0 36 -1.1 42 -0.9 0 0.0 0 0.0 7 34
40 A 40 VAL V T T 3 TS+ 0 0 -74.9 136.6 -179.8 0.6 97.4 125.8 0 0.0 0 0.0 0 0.0 0 0.0 7 34
41 A 41 ASN N T T 3 TS- 0 0 49.1 43.8 178.5 -170.5 89.7 37.2 0 0.0 0 0.0 0 0.0 0 0.0 12 48
42 A 42 SER S e < T - 0 0 -60.2 152.5 179.9 -173.4 8.9 99.1 39 -0.9 210 -1.5 0 0.0 0 0.0 14 51
43 A 43 VAL V E E B E + 0 209 -151.7 132.9 178.2 176.2 6.7 164.3 0 0.0 23 -3.6 0 0.0 0 0.0 18 58
44 A 44 GLY G E E BBE + 22 208 -140.0 133.7 179.5 179.9 3.8 171.3 208 -1.7 208 -1.9 0 0.0 0 0.0 16 62
45 A 45 ARG R E E BBE - 21 207 -137.2 145.1 179.1 -164.3 9.1 169.1 21 -3.2 21 -2.7 0 0.0 0 0.0 16 62
46 A 46 VAL V E E BBE - 20 206 -128.1 140.6 -179.0 -171.5 13.7 165.5 206 -2.1 206 -1.6 0 0.0 0 0.0 13 66
47 A 47 LEU L E E BBE - 19 205 -138.2 149.8 174.7 -110.0 35.4 171.2 19 -2.3 19 -2.1 0 0.0 49 -0.5 11 62
48 A 48 TYR Y E E BB - 18 0 -71.8 123.2 -176.3 -137.9 40.5 133.7 204 -2.8 0 0.0 0 0.0 0 0.0 11 54
49 A 49 ALA A S e S+ 0 0 -60.4 -26.4 -179.2 79.5 77.2 49.8 17 -3.1 0 0.0 47 -0.5 0 0.0 9 40
50 A 50 MET M S S S- 0 0 -90.8 134.0 176.9 -123.3 83.1 135.8 0 0.0 0 0.0 0 0.0 0 0.0 6 34
51 A 51 PRO P - 0 0 -67.4 140.7 179.0 -143.6 28.6 126.8 0 0.0 0 0.0 0 0.0 0 0.0 9 40
52 A 52 VAL V E E BF - 202 0 -112.5 134.7 178.6 -132.3 7.4 159.6 202 -3.3 202 -2.4 0 0.0 54 -1.1 8 48
53 A 53 ARG R E E BF + 201 0 -85.4 96.2 -177.2 173.4 31.1 137.8 0 0.0 0 0.0 0 0.0 0 0.0 8 46
54 A 54 ILE I e + 0 0 -79.8 -25.3 179.1 19.5 63.1 46.9 200 -1.7 63 -2.8 52 -1.1 0 0.0 11 56
55 A 55 TRP W B B A S- 62 0 -146.5 147.5 -178.7 -135.5 71.4 168.2 200 -0.8 0 0.0 0 0.0 0 0.0 13 45
56 A 56 SER S - 0 0 -105.8 135.3 179.0 -159.0 3.7 154.5 61 -2.3 0 0.0 0 0.0 0 0.0 10 34
57 A 57 SER S S S S+ 0 0 -84.6 -23.8 179.6 61.1 91.8 44.6 0 0.0 0 0.0 0 0.0 0 0.0 7 24
58 A 58 ALA A S S S+ 0 0 -61.5 -60.5 176.7 18.5 120.9 12.9 0 0.0 0 0.0 0 0.0 0 0.0 4 19
59 A 59 THR T S S S- 0 0 -92.9 172.7 179.2 -117.9 93.8 117.7 0 0.0 0 0.0 0 0.0 0 0.0 6 20
60 A 60 GLY G + 0 0 -103.6 17.8 -176.4 142.5 64.8 75.5 0 0.0 0 0.0 0 0.0 0 0.0 7 26
61 A 61 ASN N - 0 0 -64.9 145.3 178.0 -161.0 37.0 100.1 0 0.0 56 -2.3 0 0.0 0 0.0 11 36
62 A 62 VAL V B B A - 55 0 -115.5 139.9 -179.2 -122.5 25.0 154.2 0 0.0 0 0.0 0 0.0 0 0.0 13 46
63 A 63 ALA A - 0 0 -87.6 159.4 176.6 -136.4 14.4 123.9 54 -2.8 0 0.0 0 0.0 0 0.0 12 52
64 A 64 SER S E E AG - 228 0 -104.7 158.2 179.5 -166.4 25.1 137.1 228 -2.4 228 -2.3 0 0.0 0 0.0 11 47
65 A 65 PHE F E E AGH - 227 167 -149.5 150.2 175.9 -160.4 17.9 177.7 167 -1.7 167 -2.2 0 0.0 0 0.0 12 54
66 A 66 LEU L E E AGH + 226 166 -129.1 128.3 178.5 168.1 22.1 175.4 226 -3.2 226 -1.6 0 0.0 0 0.0 11 42
67 A 67 THR T E E AGH - 225 165 -141.7 146.1 175.9 -176.0 13.6 177.7 165 -2.3 165 -2.8 0 0.0 0 0.0 11 49
68 A 68 SER S E E AGH + 224 164 -139.0 144.6 -179.6 160.4 12.2 172.6 224 -1.7 224 -2.7 0 0.0 0 0.0 11 47
69 A 69 PHE F E E AGH - 223 163 -153.2 165.3 177.1 -141.3 23.8 164.5 163 -1.5 163 -2.0 0 0.0 0 0.0 12 55
70 A 70 SER S E E AGH + 222 162 -135.8 146.2 -179.7 174.9 20.4 167.7 222 -1.3 221 -2.5 0 0.0 222 -1.1 12 52
71 A 71 PHE F E E AGH - 220 161 -138.9 175.7 178.1 -144.8 17.1 146.4 161 -1.4 161 -2.7 0 0.0 0 0.0 12 62
72 A 72 GLU E E E AGH - 219 160 -150.7 130.8 178.1 -164.2 4.0 168.1 219 -1.5 219 -2.6 0 0.0 0 0.0 14 54
73 A 73 MET M E E AG - 218 0 -116.5 135.8 -179.1 -176.2 15.7 163.8 159 -0.6 158 -2.7 0 0.0 0 0.0 15 57
74 A 74 LYS K E E AG - 217 0 -142.1 132.1 179.1 -119.4 22.8 174.8 217 -1.7 217 -3.6 0 0.0 0 0.0 12 46
75 A 75 ASP D - 0 0 -60.6 152.8 177.1 -154.4 20.3 101.4 0 0.0 0 0.0 0 0.0 0 0.0 12 37
76 A 76 ILE I t > T - 0 0 -133.0 144.1 -179.1 -86.9 34.5 166.0 0 0.0 79 -1.3 0 0.0 0 0.0 9 34
77 A 77 LYS K T T 3 TS+ 0 0 -53.0 146.6 178.5 3.1 102.3 93.0 0 0.0 0 0.0 0 0.0 0 0.0 4 19
78 A 78 ASP D T T 3 TS+ 0 0 59.5 -5.7 179.0 98.3 107.3 73.8 0 0.0 0 0.0 0 0.0 0 0.0 4 18
79 A 79 TYR Y S t < TS- 0 0 -113.5 150.8 179.1 -110.4 78.8 148.6 76 -1.3 0 0.0 0 0.0 0 0.0 10 33
80 A 80 ASP D B B b - 214 0 -73.9 122.4 179.9 -110.7 39.7 132.3 213 -2.1 215 -1.2 0 0.0 82 -0.9 9 36
81 A 81 PRO P - 0 0 -59.9 95.4 -179.6 -168.9 60.3 115.6 0 0.0 0 0.0 0 0.0 0 0.0 12 51
82 A 82 ALA A - 0 0 -145.3 159.8 1.4 -10.8 20.1 160.6 80 -0.9 0 0.0 0 0.0 0 0.0 13 62
83 A 83 ASP D e - 0 0 -115.0 -17.1 -178.6 -136.0 62.7 171.6 0 0.0 124 -1.4 0 0.0 125 -0.6 17 74
84 A 84 GLY G E E BIJ - 209 123 128.4 177.6 -179.4 -78.0 20.5 131.2 209 -0.6 209 -1.0 0 0.0 0 0.0 15 75
85 A 85 ILE I E E BIJ - 208 122 -115.2 158.0 178.4 -159.6 29.2 143.0 122 -1.3 122 -3.1 0 0.0 0 0.0 13 78
86 A 86 ILE I E E BIJ - 207 121 -143.2 134.1 178.8 -148.9 11.1 172.2 207 -1.7 207 -1.8 0 0.0 88 -0.6 13 76
87 A 87 PHE F E E BIJ + 206 120 -97.6 121.4 -178.6 179.4 39.6 159.1 120 -2.5 120 -2.2 0 0.0 0 0.0 11 74
88 A 88 PHE F E E BIJ - 205 119 -137.3 165.5 178.2 -153.9 36.4 157.1 205 -3.3 205 -2.4 86 -0.6 0 0.0 12 76
89 A 89 ILE I E E BIJ + 204 118 -128.2 125.9 -180.0 160.1 31.3 177.3 118 -2.9 118 -1.9 0 0.0 0 0.0 11 66
90 A 90 ALA A E E BI - 203 0 -144.4 171.1 178.1 -67.7 47.5 155.1 203 -2.1 203 -2.7 0 0.0 0 0.0 12 56
91 A 91 PRO P E E BI > T - 202 0 -56.8 147.5 -176.5 -107.9 56.8 104.1 0 0.0 94 -2.3 0 0.0 0 0.0 12 40
92 A 92 GLU E T e 3 TS+ 0 0 -57.5 -16.4 -179.8 58.7 118.1 50.5 201 -1.0 0 0.0 0 0.0 0 0.0 8 37
93 A 93 ASP D T T 3 TS+ 0 0 -93.7 5.3 -179.5 149.3 79.7 73.4 0 0.0 0 0.0 0 0.0 0 0.0 4 34
94 A 94 THR T t < T + 0 0 -46.1 140.2 179.8 166.9 16.4 90.5 91 -2.3 0 0.0 0 0.0 0 0.0 7 47
95 A 95 GLN Q - 0 0 -151.6 158.8 177.1 -75.4 46.6 168.3 0 0.0 0 0.0 0 0.0 0 0.0 5 44
96 A 96 ILE I - 0 0 -60.0 130.5 -180.0 -96.7 66.3 113.7 0 0.0 0 0.0 0 0.0 0 0.0 11 52
97 A 97 PRO P t > T - 0 0 -51.3 133.0 179.5 -96.2 46.2 102.7 0 0.0 100 -1.7 0 0.0 0 0.0 9 40
98 A 98 ALA A T T 3 TS+ 0 0 -54.7 132.3 -179.8 1.8 106.2 101.8 0 0.0 0 0.0 0 0.0 0 0.0 4 27
99 A 99 GLY G T T 3 TS- 0 0 57.1 33.4 179.1 -171.9 90.3 39.5 0 0.0 0 0.0 0 0.0 0 0.0 4 28
100 A 100 SER S t < T - 0 0 -58.5 137.7 178.2 -148.9 24.3 103.2 97 -1.7 0 0.0 0 0.0 0 0.0 12 40
101 A 101 ILE I - 0 0 -88.1 6.5 -178.3 -146.4 25.5 71.9 0 0.0 0 0.0 0 0.0 0 0.0 9 43
102 A 102 GLY G g > T + 0 0 62.5 -129.6 179.0 90.4 63.2 114.2 0 0.0 105 -1.7 0 0.0 0 0.0 13 60
103 A 103 GLY G G G > TS- 0 0 47.6 -135.4 -178.0 -3.4 102.1 94.7 210 -2.5 106 -1.7 0 0.0 0 0.0 13 62
104 A 104 GLY G G G 3 TS+ 0 0 -68.7 0.9 179.9 75.2 119.7 70.7 0 0.0 0 0.0 0 0.0 0 0.0 11 65
105 A 105 THR T G G > X TS- 0 0 -88.9 -13.3 179.6 -143.7 91.8 57.6 102 -1.7 108 -1.9 0 0.0 109 -1.1 14 68
106 A 106 LEU L T g 4 < T - 0 0 56.9 22.5 -179.5 -71.5 55.3 50.8 103 -1.7 0 0.0 0 0.0 0 0.0 17 82
107 A 107 GLY G T T 4 3 TS+ 0 0 75.4 12.1 -177.6 78.7 128.1 51.5 0 0.0 0 0.0 0 0.0 0 0.0 15 70
108 A 108 VAL V T T 4 < TS+ 0 0 -124.7 -17.0 -179.9 45.5 86.0 55.4 105 -1.9 0 0.0 0 0.0 0 0.0 10 69
109 A 109 SER S S t < TS- 0 0 -120.3 -178.4 179.0 -106.7 75.3 128.8 105 -1.1 0 0.0 0 0.0 0 0.0 16 56
110 A 110 ASP D t > T - 0 0 -99.3 179.8 -178.6 -77.8 50.9 112.9 114 -2.5 113 -2.4 0 0.0 0 0.0 11 36
111 A 111 THR T T T 3 TS+ 0 0 -50.8 -37.3 -178.7 49.0 132.8 41.9 0 0.0 0 0.0 0 0.0 0 0.0 8 34
112 A 112 LYS K T T 3 TS- 0 0 -84.1 -8.2 -179.5 -109.2 121.9 59.5 0 0.0 0 0.0 0 0.0 0 0.0 6 30
113 A 113 GLY G S e < TS+ 0 0 92.7 12.5 179.7 129.6 74.8 55.1 110 -2.4 145 -2.1 0 0.0 0 0.0 11 44
114 A 114 ALA A E E B K + 0 144 -100.1 161.8 -179.4 133.6 19.3 126.5 0 0.0 110 -2.5 0 0.0 0 0.0 10 40
115 A 115 GLY G E E B * - 0 0 -177.0 -170.6 179.9 -86.0 57.2 158.3 143 -1.3 0 0.0 0 0.0 0 0.0 9 45
116 A 116 HIS H E E B * S+ 0 0 -125.3 94.3 -178.2 89.7 79.6 153.0 0 0.0 0 0.0 0 0.0 0 0.0 11 51
117 A 117 PHE F E E B * - 0 0 -174.2 167.5 176.1 -133.9 58.6 163.5 0 0.0 143 -3.1 0 0.0 0 0.0 15 55
118 A 118 VAL V E E BJK + 89 142 -130.6 136.4 179.9 150.5 43.7 165.4 89 -1.9 89 -2.9 0 0.0 0 0.0 12 65
119 A 119 GLY G E E BJK - 88 141 -165.8 169.9 177.3 -121.7 47.3 174.6 141 -1.9 141 -2.7 0 0.0 0 0.0 11 70
120 A 120 VAL V E E BJK - 87 140 -118.9 115.4 -179.8 -156.0 35.7 172.6 87 -2.2 87 -2.5 0 0.0 0 0.0 11 72
121 A 121 GLU E E E BJK - 86 139 -102.5 147.1 -179.8 -158.4 20.6 136.0 139 -1.8 139 -1.2 0 0.0 123 -0.7 13 80
122 A 122 PHE F E E BJK - 85 138 -117.2 82.6 -175.2 -168.1 31.2 150.9 85 -3.1 85 -1.3 0 0.0 124 -0.7 11 78
123 A 123 ASP D E E BJK + 84 137 -89.6 116.0 -179.5 174.1 22.4 141.8 137 -2.5 137 -1.8 121 -0.7 0 0.0 13 72
124 A 124 THR T e + 0 0 -101.3 13.0 -179.9 56.3 62.4 78.2 83 -1.4 0 0.0 122 -0.7 0 0.0 12 61
125 A 125 TYR Y S S S- 0 0 -144.8 136.9 -178.4 -125.0 77.5 170.3 83 -0.6 127 -0.9 0 0.0 0 0.0 11 55
126 A 126 SER S - 0 0 -92.3 106.4 180.0 -173.1 23.0 135.6 0 0.0 128 -0.8 0 0.0 0 0.0 10 44
127 A 127 ASN N g >>T - 0 0 -98.2 107.5 179.9 -166.5 9.2 150.3 125 -0.9 132 -2.2 0 0.0 130 -1.3 8 44
128 A 128 SER S G G >5TS+ 0 0 -65.5 -21.4 -178.9 66.5 85.7 48.7 126 -0.8 131 -1.1 0 0.0 0 0.0 6 25
129 A 129 GLU E G G 35TS+ 0 0 -72.4 -27.8 179.1 39.6 107.1 41.3 0 0.0 0 0.0 0 0.0 0 0.0 5 27
130 A 130 TYR Y G G <5TS- 0 0 -109.0 25.4 179.2 -111.6 119.6 93.1 127 -1.3 0 0.0 0 0.0 0 0.0 10 43
131 A 131 ASN N T g <5T - 0 0 48.5 46.0 180.0 -175.6 49.9 37.2 128 -1.1 0 0.0 0 0.0 0 0.0 7 34
132 A 132 ASP D t T - 0 0 -111.6 115.5 179.7 -118.4 22.2 155.2 154 -0.5 159 -2.8 0 0.0 0 0.0 8 44
157 A 157 SER S T T 3 TS+ 0 0 -53.3 122.3 178.4 5.4 97.3 106.1 155 -0.6 0 0.0 0 0.0 0 0.0 8 35
158 A 158 GLY G T T 3 TS+ 0 0 83.9 -3.4 -179.9 132.4 96.3 70.8 73 -2.7 0 0.0 0 0.0 0 0.0 8 31
159 A 159 ALA A e < T - 0 0 -82.0 150.0 177.7 -128.1 56.7 121.7 156 -2.8 73 -0.6 0 0.0 161 -0.5 10 36
160 A 160 VAL V E E AH - 72 0 -93.4 124.0 179.7 -159.8 25.6 151.4 0 0.0 0 0.0 0 0.0 0 0.0 10 39
161 A 161 VAL V E E AH - 71 0 -107.1 143.8 178.9 -157.5 2.4 147.3 71 -2.7 71 -1.4 159 -0.5 0 0.0 11 50
162 A 162 LYS K E E AHM - 70 179 -119.3 138.8 -178.5 -171.8 11.6 160.5 179 -1.3 179 -3.3 0 0.0 0 0.0 11 47
163 A 163 VAL V E E AHM - 69 178 -133.9 144.9 179.4 -166.0 9.2 167.6 69 -2.0 69 -1.5 0 0.0 0 0.0 11 56
164 A 164 THR T E E AHM - 68 177 -131.7 134.9 180.0 -171.4 9.5 171.1 177 -2.2 177 -2.8 0 0.0 0 0.0 11 45
165 A 165 VAL V E E AHM - 67 176 -133.2 140.0 178.8 -173.6 7.3 173.8 67 -2.8 67 -2.3 0 0.0 0 0.0 12 52
166 A 166 ILE I E E AHM - 66 175 -129.9 132.7 176.6 -167.2 5.8 177.1 175 -2.3 175 -3.0 0 0.0 168 -0.5 12 48
167 A 167 TYR Y E E AHM - 65 174 -116.9 122.2 -179.9 -157.0 11.8 174.7 65 -2.2 65 -1.7 0 0.0 169 -0.7 11 47
168 A 168 ASP D E E >A M >T - 0 173 -100.0 113.8 -178.3 -153.3 4.5 156.8 173 -2.1 172 -2.4 166 -0.5 173 -0.7 11 33
169 A 169 SER S T T 4 5TS+ 0 0 -54.1 -48.6 -178.8 51.6 87.5 28.1 167 -0.7 0 0.0 0 0.0 0 0.0 10 42
170 A 170 SER S T T 4 5TS+ 0 0 -59.7 -44.1 179.3 27.2 122.6 31.9 0 0.0 0 0.0 0 0.0 0 0.0 5 30
171 A 171 THR T T T 4 5TS- 0 0 -89.0 -25.0 -179.7 -132.6 99.5 44.8 0 0.0 0 0.0 0 0.0 0 0.0 6 23
172 A 172 LYS K T e < 5T + 0 0 77.7 30.4 -178.8 159.6 49.1 43.1 168 -2.4 192 -2.7 0 0.0 0 0.0 11 36
173 A 173 THR T E E AMN T - 0 0 -73.9 172.2 -179.8 -105.9 29.3 98.8 184 -2.7 183 -1.1 178 -0.7 0 0.0 12 35
181 A 181 ASP D T T 3 TS+ 0 0 -64.1 -42.6 179.4 60.1 118.1 34.7 0 0.0 0 0.0 0 0.0 0 0.0 9 25
182 A 182 ASN N T T 3 TS- 0 0 -77.9 15.9 -179.9 -105.2 122.0 83.1 0 0.0 0 0.0 0 0.0 0 0.0 4 18
183 A 183 GLY G S t < TS+ 0 0 77.0 -9.2 179.5 135.0 78.8 75.8 180 -1.1 0 0.0 0 0.0 0 0.0 6 19
184 A 184 ASP D e - 0 0 -69.6 143.5 179.5 -140.0 45.9 117.9 0 0.0 180 -2.7 0 0.0 0 0.0 7 23
185 A 185 ILE I E E AN - 179 0 -114.8 141.2 177.0 -163.6 11.4 155.6 0 0.0 0 0.0 0 0.0 0 0.0 8 30
186 A 186 THR T E E AN - 178 0 -115.2 137.2 178.8 -168.2 12.8 157.8 178 -2.2 178 -3.3 0 0.0 0 0.0 9 36
187 A 187 THR T E E AN + 177 0 -132.3 151.7 179.1 172.8 12.9 160.5 0 0.0 0 0.0 0 0.0 0 0.0 9 36
188 A 188 ILE I E E AN - 176 0 -152.3 137.6 -178.9 -178.7 6.1 164.2 176 -1.6 176 -2.6 0 0.0 0 0.0 11 38
189 A 189 ALA A E E AN + 175 0 -142.8 146.5 179.5 172.8 3.2 175.9 0 0.0 0 0.0 0 0.0 0 0.0 8 39
190 A 190 GLN Q E E AN - 174 0 -152.5 144.7 177.6 -116.2 35.9 171.6 174 -2.1 174 -2.5 0 0.0 192 -0.5 9 35
191 A 191 VAL V E E AN + 173 0 -80.8 125.0 179.0 171.6 41.6 139.7 0 0.0 0 0.0 0 0.0 0 0.0 8 34
192 A 192 VAL V e - 0 0 -136.2 116.9 179.9 -144.5 28.7 164.1 172 -2.7 194 -1.3 190 -0.5 0 0.0 8 46
193 A 193 ASP D h > > T - 0 0 -85.2 93.4 -179.6 -175.5 16.8 135.0 0 0.0 196 -1.7 0 0.0 197 -1.5 7 41
194 A 194 LEU L H H > 3 TS+ 0 0 -53.4 -44.1 -179.8 61.0 80.3 27.7 192 -1.3 198 -2.6 0 0.0 0 0.0 8 51
195 A 195 LYS K H H 4 3 TS+ 0 0 -60.2 -16.0 -180.0 44.2 108.9 50.2 0 0.0 0 0.0 0 0.0 0 0.0 10 42
196 A 196 ALA A H H 4 < TS+ 0 0 -99.1 -33.4 -177.9 38.2 119.6 40.7 193 -1.7 0 0.0 0 0.0 0 0.0 6 33
197 A 197 LYS K H H < TS+ 0 0 -94.2 -16.9 -176.8 43.5 115.9 51.7 193 -1.5 0 0.0 0 0.0 0 0.0 9 40
198 A 198 LEU L S h < TS- 0 0 -137.8 157.3 179.2 -108.8 77.2 161.4 194 -2.6 0 0.0 0 0.0 0 0.0 12 41
199 A 199 PRO P - 0 0 -70.0 170.2 -179.9 -101.5 43.6 100.3 0 0.0 0 0.0 0 0.0 0 0.0 9 37
200 A 200 GLU E S e S+ 0 0 -62.6 -35.3 -178.8 55.1 110.5 38.1 0 0.0 54 -1.7 0 0.0 55 -0.8 10 42
201 A 201 ARG R E E BF S+ 53 0 -107.6 127.1 -179.3 159.8 72.9 160.6 0 0.0 92 -1.0 0 0.0 0 0.0 12 42
202 A 202 VAL V E E BFI - 52 91 -138.0 173.4 177.4 -129.8 31.4 146.0 52 -2.4 52 -3.3 0 0.0 0 0.0 14 45
203 A 203 LYS K E E B I - 0 90 -127.8 146.0 -179.9 -146.7 16.4 162.8 90 -2.7 90 -2.1 0 0.0 0 0.0 15 52
204 A 204 PHE F E E B I + 0 89 -111.8 141.5 177.0 117.6 36.2 155.4 0 0.0 48 -2.8 0 0.0 0 0.0 10 65
205 A 205 GLY G E E BEI - 47 88 -174.0 -170.2 177.7 -91.6 50.8 163.8 88 -2.4 88 -3.3 0 0.0 0 0.0 11 72
206 A 206 PHE F E E BEI - 46 87 -123.0 148.4 178.0 -170.6 26.7 155.5 46 -1.6 46 -2.1 0 0.0 0 0.0 11 71
207 A 207 SER S E E BEI - 45 86 -140.5 140.8 177.7 -179.0 3.8 172.4 86 -1.8 86 -1.7 0 0.0 0 0.0 16 76
208 A 208 ALA A E E BEI - 44 85 -138.2 152.4 -179.5 -175.3 5.7 160.0 44 -1.9 44 -1.7 0 0.0 0 0.0 16 68
209 A 209 SER S E E BEI - 43 84 -147.6 166.1 178.9 -175.6 9.4 160.8 84 -1.0 84 -0.6 0 0.0 0 0.0 20 72
210 A 210 GLY G e - 0 0 -147.1 178.4 179.6 -147.2 12.0 144.6 42 -1.5 103 -2.5 0 0.0 0 0.0 20 59
211 A 211 SER S - 0 0 -135.0 -160.9 175.9 -71.7 46.7 124.6 214 -2.9 0 0.0 0 0.0 0 0.0 14 46
212 A 212 LEU L S S S+ 0 0 -69.0 -46.9 -172.7 20.9 131.4 20.5 0 0.0 0 0.0 0 0.0 0 0.0 8 32
213 A 213 GLY G S S S+ 0 0 -95.5 -25.7 -175.6 73.1 115.6 44.9 0 0.0 80 -2.1 0 0.0 215 -0.7 7 34
214 A 214 GLY G B B b + 80 0 -97.3 110.7 -179.9 138.3 59.9 145.7 0 0.0 211 -2.9 0 0.0 0 0.0 12 44
215 A 215 ARG R + 0 0 -151.1 144.1 179.6 151.7 11.3 172.0 80 -1.2 0 0.0 213 -0.7 0 0.0 15 50
216 A 216 GLN Q - 0 0 -162.1 165.2 178.6 -80.1 49.6 159.2 0 0.0 0 0.0 0 0.0 0 0.0 15 56
217 A 217 ILE I E E A G - 0 74 -78.2 138.6 -178.2 -167.2 39.1 125.0 74 -3.6 74 -1.7 0 0.0 0 0.0 13 58
218 A 218 HIS H E E A G + 0 73 -131.1 105.1 -179.1 179.3 11.3 161.2 0 0.0 34 -2.5 0 0.0 0 0.0 14 70
219 A 219 LEU L E E ADG - 33 72 -115.5 146.5 176.6 -160.0 23.1 146.8 72 -2.6 72 -1.5 0 0.0 0 0.0 11 64
220 A 220 ILE I E E ADG + 32 71 -118.1 119.8 -178.2 174.7 15.2 175.8 32 -1.7 32 -2.2 0 0.0 0 0.0 13 61
221 A 221 ARG R E E A * - 0 0 -102.1 -31.4 179.3 -10.6 59.1 38.9 70 -2.5 0 0.0 0 0.0 0 0.0 14 46
222 A 222 SER S E E A G - 0 70 -162.1 165.3 -178.5 -169.0 50.1 170.0 70 -1.1 70 -1.3 0 0.0 0 0.0 13 42
223 A 223 TRP W E E AAG - 8 69 -165.1 128.2 178.0 -176.9 1.8 154.7 8 -2.4 8 -4.2 0 0.0 0 0.0 12 48
224 A 224 SER S E E AAG - 7 68 -126.1 145.9 -176.8 -178.7 14.4 160.1 68 -2.7 68 -1.7 0 0.0 0 0.0 11 37
225 A 225 PHE F E E AAG + 6 67 -149.6 146.5 177.2 172.9 14.8 172.5 6 -2.8 6 -2.1 0 0.0 0 0.0 12 48
226 A 226 THR T E E AAG + 5 66 -152.8 133.1 177.8 177.6 4.8 164.0 66 -1.6 66 -3.2 0 0.0 0 0.0 11 38
227 A 227 SER S E E AAG - 4 65 -136.2 143.9 179.1 -162.3 9.3 166.7 4 -2.0 4 -1.8 0 0.0 0 0.0 11 47
228 A 228 THR T E E AAG - 3 64 -134.1 128.3 179.7 -164.7 0.2 177.6 64 -2.3 64 -2.4 0 0.0 0 0.0 11 33
229 A 229 LEU L E E AA - 2 0 -111.6 120.9 178.9 -125.7 24.6 169.9 2 -2.3 2 -2.1 0 0.0 231 -0.6 13 39
230 A 230 ILE I + 0 0 -73.6 117.4 177.3 173.0 36.2 126.0 0 0.0 0 0.0 0 0.0 0 0.0 9 29
231 A 231 THR T 0 0 -119.2 140.4 -179.4 999.9 999.9 157.2 229 -0.6 0 0.0 0 0.0 0 0.0 7 23
232 A 232 THR T 0 0 -159.2 999.9 999.9 999.9 999.9 112.5 0 0.0 0 0.0 0 0.0 0 0.0 3 16
2pelA.pdb
2PEL LECTIN (AGGLUTININ) MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEEESS TT TTEEEEES EE TTS EE S TTSTT EEEEEESS EE B SSS B EEEEEEEEEEE TTSB EEEEEEEETT TT Kabs/Sand
chirality --++--+----++-++-----+----+-+---+--++-+--++----+---++--++-+-----+-+-+------++--------+-+--+++---+-- chirality
bends SS SS SS SS SSS S SSSSS SS S SSS SSS SS SS bends
turns TTTTTTT TTTT TTTTTTT TTTT TTTT TTTT turns
5-turns 5-turns
3-turns >33X33< >33< >33X33< >33< >33< >33< 3-turns
bridge-2 DD EEEEE HHHHHHHH JJJJJJ bridge-2
bridge-1 AAAAAAA BBBBB CC CC BBBBB FF A A GGGGGGGGGGG b IIIIIIII bridge-1
sheets AAAAAAA BBBBB AA AA BBBBBB BB AAAAAAAAAAA BBBBBBBB sheets
4-turns 4-turns
summary EEEEEEESS tTTtTeEEEEEe EEeTTteEEeStTTtTTeEEEEEEeS EEeB SSS B EEEEEEEEEEE tTTtB eEEEEEEEEeTt tTTt summary
sequence AETVSFNFNSFSEGNPAINFQGDVTVLSNGNIQLTNLNKVNSVGRVLYAMPVRIWSSATGNVASFLTSFSFEMKDIKDYDPADGIIFFIAPEDTQIPAGS sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand GGGTTTS TTSEEEEEEEEEE S GGGT SS EEEEEEEESS SEEEE TT EEEEEEEEETTTTEEEEEEE TTS EEEEEEE HHHHS S Kabs/Sand
chirality -+-+--++--+-++-+-+----++---++----+-+-+----+-+--+---+----++----------++-+--------+-+---+-+-+--++++--+ chirality
bends SSS SSS SSS S S SSS SS SSSSS S SS SSS SSS SSSSS S bends
turns TTTTTTTTTTTT TTTTTT TTTT TTTTTT TTTT TTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >>3X<3< >33< >>3<< >33< >33< >33< 3-turns
bridge-2 K***KKKKKK LLLL MMMMMMM NNNNNNN bridge-2
bridge-1 JJJJJJ KKKKKK*K LLLL HHHHHHHH MMMMMMM NNNNNNN bridge-1
sheets BBBBBBBBBB BBBBBBBB BBBB AAAAAAAAA AAAAAAA AAAAAAA sheets
4-turns >444< >444< >>44<< 4-turns
summary gGGGgTTttTTeEEEEEEEEEEeS gGGGgt SSeEEEEEEEEeS SEEEEe tTTeEEEEEEEEETTTeEEEEEEEeTTteEEEEEEEehHHHHh e summary
sequence IGGGTLGVSDTKGAGHFVGVEFDTYSNSEYNDPPTDHVGIDVNSVDSVKTVPWNSVSGAVVKVTVIYDSSTKTLSVAVTNDNGDITTIAQVVDLKAKLPE sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand EEEEEEEEE SSB EEEEEEEEEEEEE Kabs/Sand
chirality +--+-------++++--+-+----++---+ chirality
bends S SS bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 IIIIIIII GGGG*GGGGGGG bridge-2
bridge-1 FF EEEEE b DD AAAAAAA bridge-1
sheets BBBBBBBBB AAAAAAAAAAAAA sheets
4-turns 4-turns
summary EEEEEEEEEe SSB EEEEEEEEEEEEE summary
sequence RVKFGFSASGSLGGRQIHLIRSWSFTSTLITT sequence
210 220 230