Secondary structure calculation program - copyright by David Keith Smith, 1989
1bqyA.pdb
1BQY BLOOD CLOTTING MOL_ID: 1; MOL_ID: 1;
Sequence length - 234
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 16 VAL V t > T 0 0 999.9 120.3 -179.3 999.9 999.9 999.9 0 0.0 4 -0.6 0 0.0 0 0.0 18 64
2 A 17 PHE F B B A 3 T + 174 0 -89.6 133.3 179.1 17.7 999.9 136.1 174 -2.7 174 -1.5 0 0.0 0 0.0 15 56
3 A 18 GLY G T T 3 TS+ 0 0 83.5 15.9 179.3 103.8 102.5 51.1 0 0.0 0 0.0 0 0.0 0 0.0 9 46
4 A 19 GLY G t < T - 0 0 -111.2 -158.8 179.2 -125.7 59.3 104.0 1 -0.6 0 0.0 0 0.0 0 0.0 10 42
5 A 20 ASP D E E AA - 139 0 -141.0 173.3 179.5 -64.5 48.7 145.9 139 -1.9 139 -3.2 0 0.0 0 0.0 7 35
6 A 21 GLU E E E AA - 138 0 -66.0 131.3 -180.0 -114.7 60.8 119.3 0 0.0 0 0.0 0 0.0 0 0.0 8 36
7 A 22 CYS C e - 0 0 -65.1 154.1 177.7 -100.0 32.2 106.1 137 -3.0 0 0.0 0 0.0 0 0.0 11 42
8 A 23 ASN N t > T - 0 0 -72.5 143.7 -178.3 -118.3 33.4 123.3 0 0.0 11 -0.8 0 0.0 0 0.0 6 32
9 A 24 ILE I T T 3 TS+ 0 0 -59.0 -20.2 -179.9 38.1 111.3 44.3 0 0.0 0 0.0 0 0.0 0 0.0 7 36
10 A 25 ASN N T T > TS+ 0 0 -107.4 -10.6 -178.1 78.2 97.1 58.2 0 0.0 13 -0.7 0 0.0 0 0.0 7 35
11 A 26 GLU E T T < TS+ 0 0 -81.5 3.5 -179.8 49.3 93.9 65.1 8 -0.8 0 0.0 0 0.0 0 0.0 6 46
12 A 27 HIS H T T > T + 0 0 -133.1 37.1 -178.1 140.5 59.3 86.1 0 0.0 15 -2.2 0 0.0 0 0.0 10 58
13 A 28 ARG R T T < TS+ 0 0 -59.3 -4.1 179.6 49.7 76.1 61.6 10 -0.7 103 -2.2 0 0.0 0 0.0 11 56
14 A 29 SER S T e 3 TS+ 0 0 -114.0 -2.3 -179.1 114.7 79.2 61.9 0 0.0 30 -1.7 0 0.0 0 0.0 13 64
15 A 30 LEU L E E BB < T - 29 0 -75.1 118.0 -179.8 -162.9 48.8 123.9 12 -2.2 0 0.0 0 0.0 0 0.0 14 79
16 A 31 VAL V E E BB - 28 0 -102.7 152.7 179.8 -140.1 10.0 131.3 28 -2.6 28 -1.2 0 0.0 0 0.0 15 79
17 A 32 VAL V E E BBC - 27 50 -113.1 128.3 175.9 -160.0 9.3 165.3 50 -2.0 50 -2.7 0 0.0 0 0.0 13 69
18 A 33 LEU L E E BBC + 26 49 -106.8 131.5 -179.1 152.3 28.1 162.5 26 -3.2 25 -2.8 0 0.0 26 -1.3 13 61
19 A 34 PHE F E E BBC - 24 48 -150.2 167.8 177.4 -175.1 19.7 158.9 48 -2.1 48 -2.8 0 0.0 0 0.0 13 44
20 A 35 ASN N E E BB > T - 23 0 -149.3 -167.7 179.8 -64.0 55.4 142.4 23 -2.3 23 -2.2 0 0.0 0 0.0 10 25
21 A 36 SER S T T 3 TS+ 0 0 -55.4 -34.5 -179.7 53.8 132.6 32.7 0 0.0 0 0.0 0 0.0 0 0.0 5 18
22 A 38 ASN N T T 3 TS- 0 0 -82.7 4.1 178.8 -112.6 117.7 68.9 0 0.0 0 0.0 0 0.0 0 0.0 5 18
23 A 39 GLY G E E BB < T + 20 0 108.0 -160.7 -179.6 8.8 65.7 132.7 20 -2.2 20 -2.3 0 0.0 0 0.0 6 26
24 A 40 PHE F E E BB + 19 0 -63.2 137.8 -179.7 168.3 50.2 110.1 0 0.0 0 0.0 0 0.0 0 0.0 8 48
25 A 41 LEU L E E B* - 0 0 -116.6 -56.6 -177.3 -43.3 51.4 40.7 18 -2.8 0 0.0 0 0.0 0 0.0 10 44
26 A 42 CYS C E E BB - 18 0 -164.0 -178.5 177.3 -96.4 50.1 161.6 18 -1.3 18 -3.2 0 0.0 0 0.0 13 63
27 A 43 GLY G E E BB - 17 0 -104.7 178.1 -179.9 -173.0 33.7 117.9 180 -2.9 0 0.0 0 0.0 0 0.0 15 76
28 A 44 GLY G E E BB - 16 0 -161.4 175.1 -178.9 -116.2 20.4 162.3 16 -1.2 16 -2.6 0 0.0 0 0.0 15 78
29 A 45 THR T E E BBD - 15 37 -130.9 127.9 178.3 -144.3 13.1 171.8 37 -2.9 37 -2.9 0 0.0 31 -0.6 15 75
30 A 46 LEU L E E B D + 0 36 -89.0 119.0 -178.5 172.6 22.7 147.1 14 -1.7 105 -2.4 0 0.0 0 0.0 15 68
31 A 47 ILE I e - 0 0 -102.8 -19.6 177.1 -5.6 66.5 54.3 35 -1.7 0 0.0 29 -0.6 0 0.0 13 57
32 A 48 ASN N S S S- 0 0 -157.5 -179.1 -177.9 -77.5 92.3 153.8 35 -0.9 0 0.0 0 0.0 0 0.0 9 40
33 A 49 GLN Q S S S+ 0 0 -71.9 -1.1 -179.5 32.2 125.8 57.2 0 0.0 96 -2.4 0 0.0 0 0.0 10 43
34 A 50 ASP D S e S+ 0 0 -130.5 -4.3 -175.8 67.8 106.7 62.5 0 0.0 92 -2.6 0 0.0 0 0.0 12 46
35 A 51 TRP W E E B E - 0 91 -131.7 146.0 178.6 -166.8 47.7 164.2 0 0.0 31 -1.7 0 0.0 32 -0.9 11 60
36 A 52 VAL V E E BDE - 30 90 -129.3 133.8 179.4 -154.9 9.0 168.1 90 -2.4 90 -3.1 0 0.0 0 0.0 14 71
37 A 53 VAL V E E BDE + 29 89 -106.7 138.0 -179.3 140.9 30.3 153.3 29 -2.9 29 -2.9 0 0.0 0 0.0 13 74
38 A 54 THR T E E B E - 0 88 -156.0 -170.8 -179.3 -62.1 52.7 146.2 88 -1.9 88 -1.9 0 0.0 0 0.0 16 74
39 A 55 ALA A g > T - 0 0 -90.6 144.7 -179.2 -133.2 32.7 131.3 0 0.0 42 -1.6 0 0.0 0 0.0 15 65
40 A 56 ALA A G G > TS+ 0 0 -63.9 -32.6 -179.6 62.2 105.1 31.7 0 0.0 43 -1.5 0 0.0 0 0.0 12 59
41 A 57 HIS H G G 3 TS+ 0 0 -71.4 -5.9 179.2 68.2 91.8 54.7 0 0.0 0 0.0 0 0.0 0 0.0 7 49
42 A 58 CYS C G G < TS+ 0 0 -90.0 -1.7 -178.6 124.6 73.3 69.0 39 -1.6 0 0.0 0 0.0 0 0.0 10 56
43 A 59 ASP D g < T + 0 0 -61.5 149.8 178.8 175.1 34.2 106.0 40 -1.5 0 0.0 0 0.0 0 0.0 6 52
44 A 60 SER S - 0 0 -151.7 155.6 -179.5 -106.0 43.9 163.5 0 0.0 0 0.0 0 0.0 0 0.0 5 38
45 A 62 ASN N S S S+ 0 0 -48.3 -56.7 179.3 6.0 105.7 22.3 0 0.0 0 0.0 0 0.0 0 0.0 4 26
46 A 63 ASN N S S S+ 0 0 -132.9 145.3 177.6 141.0 77.9 166.1 0 0.0 0 0.0 0 0.0 0 0.0 5 31
47 A 64 PHE F - 0 0 -169.4 167.5 179.1 -133.9 31.4 163.0 0 0.0 0 0.0 0 0.0 0 0.0 11 40
48 A 65 GLN Q E E BC - 19 0 -130.8 164.2 -178.4 -126.5 16.4 156.3 19 -2.8 19 -2.1 0 0.0 0 0.0 11 48
49 A 66 LEU L E E BCF - 18 66 -118.3 132.3 179.5 -158.9 16.3 159.6 66 -2.6 66 -2.0 0 0.0 0 0.0 12 59
50 A 67 LEU L E E BCF - 17 65 -114.5 128.4 -178.7 -165.5 8.4 162.6 17 -2.7 17 -2.0 0 0.0 0 0.0 13 64
51 A 68 PHE F E E B F + 0 64 -112.1 153.0 178.9 25.9 63.5 142.0 64 -2.9 64 -1.5 0 0.0 0 0.0 12 64
52 A 69 GLY G S S S+ 0 0 71.1 27.0 -177.4 156.7 78.8 47.5 0 0.0 0 0.0 0 0.0 0 0.0 14 53
53 A 70 VAL V + 0 0 -92.1 133.3 175.4 144.9 12.8 129.2 0 0.0 0 0.0 0 0.0 0 0.0 13 54
54 A 71 HIS H S S S+ 0 0 -122.0 -82.6 178.5 24.5 70.0 63.3 0 0.0 0 0.0 0 0.0 0 0.0 10 47
55 A 72 SER S - 0 0 -86.7 149.8 178.5 -153.2 59.8 125.4 58 -0.6 0 0.0 0 0.0 0 0.0 10 38
56 A 73 LYS K S S S+ 0 0 -89.5 -24.9 -178.9 42.2 97.3 46.4 135 -0.8 0 0.0 0 0.0 0 0.0 8 34
57 A 74 LYS K S S S+ 0 0 -87.6 -45.7 -179.6 42.7 117.7 30.4 0 0.0 59 -0.8 0 0.0 0 0.0 5 17
58 A 75 ILE I S S S- 0 0 -107.5 96.4 -177.3 -147.3 90.0 149.5 0 0.0 55 -0.6 0 0.0 0 0.0 5 16
59 A 76 LEU L - 0 0 -67.2 153.8 177.4 -118.4 9.3 99.7 57 -0.8 0 0.0 0 0.0 0 0.0 9 23
60 A 77 ASN N t > T - 0 0 -88.3 142.0 -178.9 -130.1 19.5 133.3 0 0.0 63 -1.1 0 0.0 0 0.0 9 30
61 A 78 GLU E T T 3 TS+ 0 0 -73.8 4.2 -179.0 52.9 102.6 64.1 0 0.0 0 0.0 0 0.0 0 0.0 4 23
62 A 79 ASP D T T 3 TS+ 0 0 -126.7 20.1 179.6 136.1 71.7 79.2 0 0.0 0 0.0 0 0.0 0 0.0 8 30
63 A 80 GLU E t < T - 0 0 -68.1 151.3 -179.9 -158.9 34.2 108.2 60 -1.1 0 0.0 0 0.0 0 0.0 11 38
64 A 81 GLN Q E E BF - 51 0 -132.1 152.2 -179.0 -156.2 4.3 162.3 51 -1.5 51 -2.9 0 0.0 0 0.0 8 42
65 A 82 THR T E E BF + 50 0 -132.0 142.2 -179.5 167.1 16.1 164.2 0 0.0 0 0.0 0 0.0 0 0.0 8 45
66 A 83 ARG R E E BF - 49 0 -148.6 163.2 179.2 -125.2 28.2 162.2 49 -2.0 49 -2.6 0 0.0 0 0.0 10 38
67 A 84 ASP D e - 0 0 -112.4 147.2 179.5 -102.8 35.8 150.3 0 0.0 93 -1.7 0 0.0 69 -0.6 9 38
68 A 85 PRO P E E BG - 92 0 -71.1 115.3 179.0 -178.7 34.9 127.3 0 0.0 0 0.0 0 0.0 0 0.0 12 46
69 A 86 LYS K E E B* S+ 0 0 -80.2 -38.1 178.9 11.9 71.1 31.6 91 -2.3 0 0.0 67 -0.6 0 0.0 8 31
70 A 87 GLU E E E BG - 91 0 -142.4 145.2 -179.9 -162.8 62.4 177.4 91 -1.7 91 -2.7 0 0.0 0 0.0 9 37
71 A 88 LYS K E E BG - 90 0 -130.4 133.5 -179.6 -166.6 8.7 171.4 0 0.0 0 0.0 0 0.0 0 0.0 9 46
72 A 89 PHE F E E BG + 89 0 -127.2 135.7 179.1 176.6 7.6 168.2 89 -2.2 89 -2.0 0 0.0 0 0.0 7 45
73 A 90 PHE F - 0 0 -124.9 166.7 179.2 -78.8 47.3 142.3 0 0.0 0 0.0 0 0.0 0 0.0 9 52
74 A 91 CYS C t > T - 0 0 -69.3 135.0 -179.7 -141.3 34.0 119.3 0 0.0 77 -1.2 0 0.0 0 0.0 10 48
75 A 92 PRO P T T 3 TS+ 0 0 -65.2 -29.1 -177.5 51.3 101.3 34.9 0 0.0 0 0.0 0 0.0 0 0.0 8 31
76 A 93 ASN N T T 3 TS+ 0 0 -96.7 21.5 -178.2 133.9 80.9 84.3 0 0.0 0 0.0 0 0.0 0 0.0 7 28
77 A 94 ARG R t < T - 0 0 -79.1 137.6 179.1 -105.9 63.1 119.6 74 -1.2 0 0.0 0 0.0 0 0.0 8 32
78 A 95 LYS K - 0 0 -66.0 123.1 -179.5 -144.1 22.0 118.8 0 0.0 0 0.0 0 0.0 0 0.0 8 25
79 A 95A LYS K S S S+ 0 0 -52.4 -50.1 -177.4 36.2 93.6 31.1 0 0.0 0 0.0 0 0.0 0 0.0 5 17
80 A 96 ASP D S S S+ 0 0 -78.9 -37.1 -179.1 79.2 98.0 34.1 0 0.0 82 -1.3 0 0.0 0 0.0 4 16
81 A 97 ASP D t > T - 0 0 -81.2 96.2 -179.6 -164.3 63.5 129.7 0 0.0 84 -2.3 0 0.0 0 0.0 6 26
82 A 98 GLU E T T 3 TS+ 0 0 -50.2 -30.5 -180.0 45.8 86.7 44.9 80 -1.3 0 0.0 0 0.0 0 0.0 9 35
83 A 99 VAL V T T > TS+ 0 0 -104.6 19.3 177.9 122.6 79.2 83.7 0 0.0 86 -0.7 0 0.0 0 0.0 9 45
84 A 100 ASP D T T < TS- 0 0 -82.0 128.2 179.7 -7.6 93.5 137.7 81 -2.3 0 0.0 0 0.0 0 0.0 7 47
85 A 101 LYS K T T 3 TS- 0 0 49.6 57.1 -178.3 -157.4 85.2 21.7 0 0.0 87 -2.2 0 0.0 0 0.0 10 54
86 A 102 ASP D t < T + 0 0 -68.4 77.2 -179.0 112.2 46.6 111.7 83 -0.7 0 0.0 0 0.0 0 0.0 12 66
87 A 103 ILE I + 0 0 -152.2 138.6 -179.8 176.5 35.3 174.8 85 -2.2 0 0.0 0 0.0 0 0.0 12 72
88 A 104 MET M E E BE - 38 0 -146.6 130.5 178.6 -147.8 17.5 167.8 38 -1.9 38 -1.9 0 0.0 0 0.0 12 70
89 A 105 LEU L E E BEG - 37 72 -100.6 131.2 179.7 -160.0 12.5 154.5 72 -2.0 72 -2.2 0 0.0 91 -0.5 13 67
90 A 106 ILE I E E BEG - 36 71 -117.5 116.8 178.2 -153.9 5.4 163.5 36 -3.1 36 -2.4 0 0.0 92 -0.6 13 63
91 A 107 LYS K E E BEG - 35 70 -87.9 115.6 -178.4 -129.1 26.0 143.9 70 -2.7 69 -2.3 89 -0.5 70 -1.7 11 48
92 A 108 LEU L E E B G - 0 68 -67.3 150.6 178.6 -130.4 6.1 107.2 34 -2.6 0 0.0 90 -0.6 0 0.0 13 41
93 A 109 ASP D S e S+ 0 0 -72.9 -13.3 -178.4 13.2 96.0 48.3 67 -1.7 0 0.0 0 0.0 0 0.0 10 28
94 A 110 SER S S S S- 0 0 -164.1 137.9 -179.3 -96.4 91.8 162.0 0 0.0 0 0.0 0 0.0 0 0.0 6 25
95 A 111 SER S - 0 0 -59.7 144.8 177.8 -142.3 28.8 103.1 0 0.0 0 0.0 0 0.0 0 0.0 7 35
96 A 112 VAL V - 0 0 -110.3 132.1 -179.1 -148.4 16.0 154.8 33 -2.4 0 0.0 0 0.0 0 0.0 7 42
97 A 113 SER S - 0 0 -103.2 153.2 -179.7 -92.3 25.6 136.8 0 0.0 0 0.0 0 0.0 0 0.0 7 31
98 A 114 ASN N + 0 0 -60.1 149.1 178.3 154.6 53.1 102.7 0 0.0 0 0.0 0 0.0 0 0.0 9 34
99 A 115 SER S B B B > T - 102 0 -158.2 -173.7 -178.4 -65.3 59.9 152.1 102 -2.2 102 -1.3 0 0.0 0 0.0 7 32
100 A 116 GLU E T T 3 TS+ 0 0 -54.7 -34.1 -178.2 22.8 134.3 38.9 0 0.0 0 0.0 0 0.0 0 0.0 7 26
101 A 117 HIS H T T 3 TS+ 0 0 -122.8 20.0 179.8 73.3 115.4 83.2 0 0.0 0 0.0 0 0.0 0 0.0 13 38
102 A 118 ILE I B B B < T + 99 0 -138.7 136.9 179.8 132.7 47.3 179.8 99 -1.3 99 -2.2 0 0.0 0 0.0 11 44
103 A 119 ALA A - 0 0 -175.9 148.0 -179.6 -105.2 45.7 154.8 13 -2.2 0 0.0 0 0.0 0 0.0 10 43
104 A 120 PRO P - 0 0 -82.5 163.4 177.1 -127.4 23.7 111.5 0 0.0 0 0.0 0 0.0 0 0.0 12 46
105 A 121 LEU L - 0 0 -108.9 138.1 179.7 -122.5 25.6 154.8 30 -2.4 0 0.0 0 0.0 0 0.0 11 53
106 A 122 SER S - 0 0 -81.1 147.0 178.7 -112.6 25.5 121.0 0 0.0 190 -1.6 0 0.0 0 0.0 8 41
107 A 123 LEU L - 0 0 -72.2 155.7 -179.9 -95.9 41.7 112.1 0 0.0 0 0.0 0 0.0 0 0.0 11 45
108 A 124 PRO P - 0 0 -75.6 153.8 177.4 -162.7 21.9 112.1 0 0.0 0 0.0 0 0.0 0 0.0 10 38
109 A 125 SER S S S S+ 0 0 -98.5 -35.3 179.1 9.0 82.8 42.9 0 0.0 0 0.0 0 0.0 0 0.0 5 26
110 A 127 SER S S S S- 0 0 -139.8 162.8 -179.9 -98.3 87.2 154.4 0 0.0 0 0.0 0 0.0 0 0.0 5 26
111 A 128 PRO P - 0 0 -83.6 159.3 -179.8 -96.2 42.8 117.5 0 0.0 0 0.0 0 0.0 0 0.0 7 42
112 A 129 PRO P - 0 0 -77.7 144.8 179.8 -120.6 36.5 116.9 0 0.0 0 0.0 0 0.0 0 0.0 8 42
113 A 131 SER S t > T - 0 0 -82.3 151.0 178.4 -89.1 37.4 119.0 0 0.0 116 -2.2 0 0.0 0 0.0 6 32
114 A 132 VAL V T T 3 TS+ 0 0 -58.0 126.0 -179.7 27.7 117.3 114.6 0 0.0 0 0.0 0 0.0 0 0.0 8 35
115 A 133 GLY G T T 3 TS+ 0 0 102.6 -8.8 179.2 140.7 83.9 70.0 144 -2.4 0 0.0 0 0.0 0 0.0 8 29
116 A 134 SER S e < T - 0 0 -66.9 147.4 178.4 -118.8 54.2 112.6 113 -2.2 144 -2.0 0 0.0 0 0.0 9 33
117 A 135 VAL V E E AH + 143 0 -90.0 130.2 179.9 177.7 39.2 141.6 0 0.0 187 -0.6 0 0.0 0 0.0 10 36
118 A 136 CYS C E E AHI - 142 186 -131.1 162.0 -180.0 -122.2 25.0 154.1 142 -3.1 142 -2.8 0 0.0 0 0.0 12 52
119 A 137 ARG R E E AHI - 141 185 -106.3 134.2 174.8 -168.5 18.4 148.3 185 -3.1 185 -2.5 0 0.0 0 0.0 11 60
120 A 138 ILE I E E AHI + 140 184 -116.1 151.5 -178.0 178.8 13.6 153.4 140 -2.5 140 -1.9 0 0.0 0 0.0 14 78
121 A 139 MET M E E AH + 139 0 -156.8 143.7 179.6 115.3 13.3 170.1 183 -0.5 0 0.0 0 0.0 0 0.0 16 72
122 A 140 GLY G E E AH - 138 0 173.5 176.0 179.4 -100.1 60.9 166.9 138 -1.4 138 -2.7 0 0.0 0 0.0 13 74
123 A 141 TRP W S S S+ 0 0 -105.6 24.5 -179.7 122.5 77.0 93.0 0 0.0 0 0.0 0 0.0 0 0.0 13 61
124 A 142 GLY G S S S- 0 0 -81.7 179.8 179.9 -44.8 72.1 102.9 0 0.0 0 0.0 0 0.0 0 0.0 13 60
125 A 143 LYS K - 0 0 -44.6 139.9 178.8 -174.4 40.8 88.5 177 -2.0 0 0.0 0 0.0 0 0.0 16 49
126 A 144 THR T S S S+ 0 0 -111.8 -18.3 178.4 57.4 76.2 61.7 132 -1.1 0 0.0 0 0.0 0 0.0 11 42
127 A 145 ILE I S S S- 0 0 -117.2 121.9 -179.3 -134.9 85.0 170.7 132 -0.5 0 0.0 0 0.0 0 0.0 8 37
128 A 146 PRO P S S S+ 0 0 -43.8 -37.9 -176.4 19.9 98.2 40.4 0 0.0 0 0.0 0 0.0 0 0.0 10 36
129 A 147 THR T S S S+ 0 0 -109.8 -28.9 -179.4 82.8 106.4 46.5 0 0.0 0 0.0 0 0.0 0 0.0 5 25
130 A 148 LYS K S S S- 0 0 -82.2 147.8 179.8 -128.3 75.2 124.9 0 0.0 132 -1.0 0 0.0 0 0.0 6 20
131 A 149 GLU E + 0 0 -91.0 50.6 -179.7 136.2 61.7 106.7 0 0.0 133 -0.6 0 0.0 0 0.0 6 22
132 A 150 ILE I - 0 0 -103.8 119.9 -179.8 -169.2 33.5 152.6 130 -1.0 126 -1.1 0 0.0 127 -0.5 7 26
133 A 151 TYR Y - 0 0 -112.6 145.7 -179.6 -115.1 18.4 149.1 131 -0.6 0 0.0 0 0.0 0 0.0 8 39
134 A 152 PRO P - 0 0 -71.0 168.4 178.2 -143.2 3.2 98.6 0 0.0 0 0.0 0 0.0 0 0.0 10 43
135 A 153 ASP D S S S+ 0 0 -100.0 -31.1 177.6 36.7 93.4 46.5 0 0.0 56 -0.8 0 0.0 0 0.0 9 35
136 A 154 VAL V S S S- 0 0 -116.3 156.1 180.0 -94.5 102.3 145.4 0 0.0 0 0.0 0 0.0 0 0.0 10 46
137 A 155 PRO P e - 0 0 -73.6 148.8 179.5 -133.5 36.9 117.3 0 0.0 7 -3.0 0 0.0 0 0.0 13 64
138 A 156 HIS H E E AAH - 6 122 -104.6 142.0 -179.5 -155.8 15.2 148.0 122 -2.7 122 -1.4 0 0.0 0 0.0 13 56
139 A 157 CYS C E E AAH + 5 121 -118.9 141.2 178.2 168.3 15.7 157.7 5 -3.2 5 -1.9 0 0.0 0 0.0 13 55
140 A 158 ALA A E E A H - 0 120 -150.1 146.8 178.2 -127.5 28.5 174.0 120 -1.9 120 -2.5 0 0.0 0 0.0 14 52
141 A 159 ASN N E E A H + 0 119 -94.1 140.2 177.2 169.0 32.1 140.5 0 0.0 0 0.0 0 0.0 0 0.0 10 50
142 A 160 ILE I E E A H - 0 118 -141.2 169.5 -177.8 -114.4 26.6 154.4 118 -2.8 118 -3.1 0 0.0 0 0.0 13 57
143 A 161 ASN N E E AJH - 167 117 -111.6 157.7 175.8 -110.3 22.4 138.8 167 -2.3 167 -2.4 0 0.0 0 0.0 12 51
144 A 162 ILE I E E AJ - 166 0 -82.0 126.5 -179.0 -161.0 43.1 136.6 116 -2.0 115 -2.4 0 0.0 0 0.0 15 55
145 A 163 LEU L E E AJ - 165 0 -108.5 164.4 179.1 -83.1 29.2 133.0 165 -3.2 165 -0.6 0 0.0 0 0.0 11 48
146 A 164 ASP D h > > T - 0 0 -64.9 131.6 -178.5 -127.1 39.8 116.7 0 0.0 149 -1.5 0 0.0 150 -0.7 9 37
147 A 165 HIS H H H > 3 TS+ 0 0 -55.5 -23.8 -179.2 67.4 104.6 43.4 0 0.0 151 -2.1 0 0.0 0 0.0 9 40
148 A 166 ALA A H H > 3 TS+ 0 0 -67.5 -32.5 179.2 64.7 88.8 32.4 0 0.0 152 -2.7 0 0.0 0 0.0 6 32
149 A 167 VAL V H H > < TS+ 0 0 -55.7 -44.9 178.6 39.0 109.9 22.8 146 -1.5 153 -1.9 0 0.0 0 0.0 11 39
150 A 168 CYS C H H X TS+ 0 0 -72.0 -45.2 -179.3 57.0 111.3 21.3 146 -0.7 154 -2.4 0 0.0 0 0.0 14 47
151 A 169 ARG R H H < TS+ 0 0 -53.4 -40.1 179.9 36.3 117.2 29.7 147 -2.1 0 0.0 0 0.0 0 0.0 10 33
152 A 170 THR T H H < > TS+ 0 0 -84.1 -31.5 178.6 58.5 111.6 39.9 148 -2.7 155 -0.9 0 0.0 0 0.0 7 28
153 A 171 ALA A H H < 3 TS+ 0 0 -66.2 -33.0 -179.4 33.3 118.4 33.5 149 -1.9 0 0.0 0 0.0 0 0.0 9 37
154 A 172 TYR Y T h < > TS+ 0 0 -120.7 53.9 -178.3 148.2 74.5 113.0 150 -2.4 157 -1.7 0 0.0 0 0.0 10 35
155 A 172A SER S T T < T + 0 0 -60.7 -27.7 180.0 72.0 60.6 44.3 152 -0.9 0 0.0 0 0.0 0 0.0 7 22
156 A 173 TRP W T T 3 TS+ 0 0 -66.0 -13.8 179.5 28.0 109.0 52.0 0 0.0 0 0.0 0 0.0 0 0.0 4 17
157 A 174 ARG R S t < TS- 0 0 -140.5 171.2 -179.9 -91.4 93.3 151.5 154 -1.7 159 -0.6 0 0.0 0 0.0 5 26
158 A 175 GLN Q - 0 0 -95.5 122.1 179.0 -156.0 24.6 142.4 0 0.0 160 -0.9 0 0.0 0 0.0 7 35
159 A 176 VAL V - 0 0 -94.7 103.8 -179.5 -131.0 27.4 149.7 157 -0.6 0 0.0 0 0.0 0 0.0 9 41
160 A 177 ALA A - 0 0 -50.7 159.4 179.7 -127.6 6.2 90.3 158 -0.9 0 0.0 0 0.0 0 0.0 5 47
161 A 178 ASN N S S S+ 0 0 -86.0 -14.4 179.3 75.9 101.3 50.4 0 0.0 0 0.0 0 0.0 0 0.0 6 41
162 A 179 THR T S e S+ 0 0 -85.3 33.6 -178.9 83.3 89.1 93.6 0 0.0 212 -2.5 0 0.0 0 0.0 9 48
163 A 180 THR T E E A K S- 0 211 -138.2 155.2 177.9 -129.8 72.6 158.8 0 0.0 0 0.0 0 0.0 0 0.0 11 56
164 A 181 LEU L E E A K - 0 210 -105.3 142.8 -178.9 -143.1 15.0 148.9 210 -3.1 210 -2.7 0 0.0 166 -0.7 13 67
165 A 182 CYS C E E AJK + 145 209 -107.4 109.5 -176.7 163.3 36.3 157.0 145 -0.6 145 -3.2 0 0.0 0 0.0 14 65
166 A 183 ALA A E E AJK + 144 208 -133.7 157.9 179.7 72.1 13.6 156.0 208 -2.4 208 -2.7 164 -0.7 0 0.0 12 71
167 A 184 GLY G E E AJ S- 143 0 149.1 -147.7 179.5 -49.6 77.4 177.1 143 -2.4 143 -2.3 0 0.0 0 0.0 13 66
168 A 185 ILE I t > T - 0 0 -131.7 128.5 -179.1 -134.4 40.0 178.5 0 0.0 171 -2.0 0 0.0 0 0.0 13 47
169 A 186 LEU L T T 3 TS+ 0 0 -51.5 -39.5 178.9 41.1 107.1 36.4 0 0.0 205 -2.7 0 0.0 0 0.0 8 40
170 A 186A GLN Q T T 3 TS- 0 0 -94.5 11.7 179.4 -131.3 110.1 74.8 0 0.0 0 0.0 0 0.0 0 0.0 7 28
171 A 186B GLY G t < T + 0 0 70.9 -163.2 179.4 127.2 64.5 103.5 168 -2.0 0 0.0 0 0.0 0 0.0 13 40
172 A 187 GLY G S S S+ 0 0 97.8 -17.2 179.3 56.1 76.3 78.7 202 -2.3 0 0.0 0 0.0 0 0.0 10 39
173 A 188 ARG R + 0 0 -148.7 127.7 -177.7 123.8 66.4 163.2 0 0.0 0 0.0 0 0.0 0 0.0 14 54
174 A 189 ASP D B B A - 2 0 -175.7 158.2 175.3 -93.2 58.0 162.9 2 -1.5 2 -2.7 0 0.0 0 0.0 16 67
175 A 190 THR T - 0 0 -79.9 155.5 -178.1 -168.0 47.2 124.3 0 0.0 0 0.0 0 0.0 0 0.0 16 72
176 A 191 CYS C t > T - 0 0 -134.7 -175.4 179.9 -38.9 35.1 134.7 0 0.0 179 -2.3 0 0.0 0 0.0 15 62
177 A 192 HIS H T T 3 TS+ 0 0 -51.3 131.6 -179.7 20.2 126.7 101.5 0 0.0 125 -2.0 0 0.0 0 0.0 7 52
178 A 193 PHE F T T 3 TS+ 0 0 84.1 3.9 176.9 95.6 98.0 64.6 0 0.0 0 0.0 0 0.0 0 0.0 11 62
179 A 194 ASP D t X T + 0 0 -93.0 -11.8 -179.2 124.8 58.6 56.0 176 -2.3 182 -1.5 0 0.0 0 0.0 16 73
180 A 195 SER S T T 3 T + 0 0 -49.1 149.3 179.5 26.5 63.3 88.8 0 0.0 27 -2.9 0 0.0 0 0.0 16 65
181 A 196 GLY G T T 3 TS+ 0 0 82.0 -18.0 -179.9 125.9 92.1 79.0 194 -2.2 0 0.0 0 0.0 0 0.0 15 73
182 A 197 GLY G e < T - 0 0 -71.9 158.2 -179.9 -97.1 64.1 107.3 179 -1.5 194 -2.8 0 0.0 0 0.0 17 80
183 A 198 PRO P E E A L - 0 193 -81.4 148.9 174.2 -151.1 15.6 115.3 0 0.0 185 -0.6 0 0.0 121 -0.5 14 82
184 A 199 LEU L E E AIL - 120 192 -108.2 119.3 -176.4 -164.0 28.2 169.9 192 -2.0 191 -2.2 0 0.0 192 -1.5 14 79
185 A 200 ILE I E E AIL - 119 190 -118.4 128.2 179.9 -173.9 14.9 162.4 119 -2.5 119 -3.1 183 -0.6 187 -0.5 12 68
186 A 201 CYS C E E AIL> TS- 118 189 -122.3 119.1 -179.3 -17.7 77.1 167.3 189 -1.6 189 -1.6 0 0.0 0 0.0 12 47
187 A 202 ASN N T e 3 TS- 0 0 55.6 40.3 179.5 -53.8 127.6 30.1 117 -0.6 0 0.0 185 -0.5 0 0.0 6 32
188 A 207 GLY G T T 3 TS+ 0 0 74.8 7.8 179.8 118.9 112.5 56.6 0 0.0 0 0.0 0 0.0 0 0.0 5 38
189 A 208 ILE I E E AL < TS- 186 0 -108.6 148.4 178.6 -115.5 71.9 143.5 186 -1.6 186 -1.6 0 0.0 191 -0.8 10 43
190 A 209 PHE F E E AL + 185 0 -79.9 109.2 -178.1 154.2 50.2 138.0 106 -1.6 0 0.0 0 0.0 0 0.0 13 60
191 A 210 GLN Q E E A* + 0 0 -111.4 -31.3 179.7 11.2 52.1 42.3 184 -2.2 213 -1.2 189 -0.8 214 -0.6 15 65
192 A 211 GLY G E E ALM - 184 212 -147.6 166.3 -179.9 -133.7 53.3 164.9 184 -1.5 184 -2.0 0 0.0 0 0.0 14 81
193 A 212 ILE I E E ALM - 183 211 -122.3 121.3 179.0 -108.6 40.6 170.7 211 -1.3 211 -2.2 0 0.0 0 0.0 17 77
194 A 213 VAL V E E A M + 0 210 -50.4 121.1 -178.3 156.3 53.6 107.2 182 -2.8 181 -2.2 0 0.0 0 0.0 16 76
195 A 214 SER S E E A * - 0 0 -116.3 -64.0 179.8 -40.1 46.0 38.7 209 -1.2 0 0.0 0 0.0 0 0.0 13 65
196 A 215 TRP W E E A M + 0 209 -159.3 -178.6 -179.3 150.8 49.6 158.2 209 -2.0 209 -2.7 0 0.0 0 0.0 9 62
197 A 216 GLY G - 0 0 179.9 -151.4 -179.6 -15.9 41.2 157.0 0 0.0 0 0.0 0 0.0 0 0.0 10 64
198 A 217 GLY G - 0 0 -77.9 177.4 -179.1 -86.1 64.5 97.0 0 0.0 0 0.0 0 0.0 0 0.0 10 50
199 A 218 HIS H S S S+ 0 0 -129.9 100.7 0.0 6.7 116.3 151.8 0 0.0 0 0.0 0 0.0 0 0.0 5 35
200 A 219 PRO P S t > TS- 0 0 -82.5 -168.6 179.0 -111.9 103.4 56.0 0 0.0 203 -0.6 0 0.0 0 0.0 8 38
201 A 220 CYS C T T 3 TS+ 0 0 -77.5 166.7 177.2 39.3 92.7 103.6 0 0.0 0 0.0 0 0.0 0 0.0 12 52
202 A 221 GLY G T T 3 TS+ 0 0 74.3 3.6 178.5 144.8 73.4 60.4 0 0.0 172 -2.3 0 0.0 0 0.0 14 45
203 A 221A GLN Q t X T - 0 0 -72.3 147.7 179.6 -98.2 59.2 116.7 200 -0.6 206 -1.3 0 0.0 0 0.0 12 38
204 A 222 PRO P T T 3 TS+ 0 0 -67.1 144.4 179.7 17.5 105.4 112.7 0 0.0 0 0.0 0 0.0 0 0.0 10 34
205 A 223 GLY G T T 3 TS+ 0 0 74.4 5.8 179.3 96.5 102.6 59.1 169 -2.7 0 0.0 0 0.0 0 0.0 10 36
206 A 224 GLU E t < T - 0 0 -129.6 84.0 -179.7 -178.3 54.4 136.9 203 -1.3 0 0.0 0 0.0 0 0.0 14 47
207 A 225 PRO P - 0 0 -73.5 171.9 179.4 -98.8 30.1 99.6 0 0.0 0 0.0 0 0.0 0 0.0 19 59
208 A 226 GLY G E E AK - 166 0 -94.4 154.8 179.7 -135.0 25.2 128.9 166 -2.7 166 -2.4 0 0.0 0 0.0 15 76
209 A 227 VAL V E E AKM - 165 196 -112.0 125.2 -178.2 -170.5 22.2 159.8 196 -2.7 196 -2.0 0 0.0 195 -1.2 14 72
210 A 228 TYR Y E E AKM - 164 194 -117.8 139.2 178.9 -106.9 31.4 159.1 164 -2.7 164 -3.1 0 0.0 0 0.0 14 78
211 A 229 THR T E E AKM - 163 193 -64.1 126.8 -177.8 -123.4 38.6 116.4 193 -2.2 193 -1.3 0 0.0 213 -1.2 14 71
212 A 230 LYS K E E >A M> T - 0 192 -79.2 98.9 -177.7 -163.9 22.3 130.5 162 -2.5 215 -0.8 0 0.0 216 -0.6 12 65
213 A 231 VAL V G e 4 > TS+ 0 0 -50.4 -41.5 -179.1 62.7 83.3 34.5 211 -1.2 216 -1.5 191 -1.2 0 0.0 12 65
214 A 232 PHE F G T 4 > TS+ 0 0 -54.5 -47.3 -179.8 55.9 96.7 23.4 191 -0.6 217 -2.4 0 0.0 0 0.0 12 45
215 A 233 ASP D G T 4 < TS+ 0 0 -61.3 -15.9 179.9 49.6 109.6 48.7 212 -0.8 0 0.0 0 0.0 0 0.0 8 38
216 A 234 TYR Y G h X < TS+ 0 0 -106.2 11.5 -178.2 107.3 77.2 73.9 213 -1.5 220 -2.9 212 -0.6 0 0.0 10 51
217 A 235 LEU L H H > < TS+ 0 0 -57.3 -46.3 179.5 47.7 80.5 26.8 214 -2.4 221 -2.5 0 0.0 0 0.0 9 44
218 A 236 ASP D H H > TS+ 0 0 -61.7 -42.9 179.4 49.1 113.7 22.9 0 0.0 222 -2.4 0 0.0 0 0.0 7 33
219 A 237 TRP W H H > TS+ 0 0 -59.6 -53.0 -179.5 48.5 111.3 17.0 0 0.0 223 -2.7 0 0.0 0 0.0 10 42
220 A 238 ILE I H H X TS+ 0 0 -53.7 -55.2 179.9 44.2 114.6 17.8 216 -2.9 224 -2.8 0 0.0 0 0.0 9 55
221 A 239 LYS K H H X TS+ 0 0 -60.1 -40.6 179.3 51.4 113.4 28.6 217 -2.5 225 -2.6 0 0.0 0 0.0 8 38
222 A 240 SER S H H X >TS+ 0 0 -62.0 -48.1 178.8 43.9 113.2 21.4 218 -2.4 227 -2.1 0 0.0 226 -1.0 11 30
223 A 241 ILE I H H < >5TS+ 0 0 -62.0 -48.4 179.7 47.9 116.3 19.4 219 -2.7 226 -0.7 0 0.0 0 0.0 11 35
224 A 242 ILE I H H < 35TS+ 0 0 -62.7 -37.6 179.4 54.3 108.3 31.4 220 -2.8 0 0.0 0 0.0 0 0.0 7 38
225 A 243 ALA A H H < 35TS- 0 0 -69.8 -21.3 -179.7 -91.1 129.9 42.2 221 -2.6 0 0.0 0 0.0 0 0.0 6 24
226 A 244 GLY G T h < <5TS+ 0 0 132.8 -16.8 -179.8 122.3 87.6 77.2 222 -1.0 228 -0.9 223 -0.7 0 0.0 6 21
227 A 245 ASN N t >33< >3><><3< >33< >>3<< >33< >33< >3><3< >3 3-turns
bridge-2 CCC DD EEEE FFF GGGG bridge-2
bridge-1 A AA BBBBBB BB*BBBB DD CCC FFF G*GGG EEEE B bridge-1
sheets AA BBBBBB BBBBBBBB BBBB BBBB BBB BBBBB BBBBB sheets
4-turns 4-turns
summary tBTtEEetTTTTTeEEEEEETTEEEEEEEEeSSeEEEEgGGGg SS EEEES S SSS tTTtEEEeEEEEE tTTt SStTTTTt EEEEEeS BT summary
sequence VFGGDECNINEHRSLVVLFNSNGFLCGGTLINQDWVVTAAHCDSNNFQLLFGVHSKKILNEDEQTRDPKEKFFCPNRKKDDEVDKDIMLIKLDSSVSNSE sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand TB SS TT EEEEEESS SSSSS SS EEEEEEEE HHHHHHHTTTS SSEEEEE TT S B TT TT EEEETTEEEEEEEE SS Kabs/Sand
chirality ++------+----++-+--++-+--+-++-+---+---+-+-----++++++++++----++--++--+-+++---+++++------+-++--+-+--+- chirality
bends S SS SS SS SSSSS SS SSSSSSSS SS SSS S SS S SS S SSSS SS bends
turns TT TTTT TTTTTTTTTTTT TTTT TTTTTTT TTTT T turns
5-turns 5-turns
3-turns 3< >33< >33< >3><3< >33< >33X33< >33< > 3-turns
bridge-2 III HHHHHH KKKK LLLL MMM*M bridge-2
bridge-1 B HHHHHH AA JJJ JJJ A III LL*LL bridge-1
sheets AAAAAA AAAAAAAA AAAAA AAAA AAAAAAAA sheets
4-turns >>>>X<<<< 4-turns
summary TB SS tTTeEEEEEESS SSSSS SSeEEEEEEEEhHHHHHHHhTTt SeEEEEEtTTtS B tTTtTTeEEEEeTEEEEEEEE St summary
sequence HIAPLSLPSSPPSVGSVCRIMGWGKTIPTKEIYPDVPHCANINILDHAVCRTAYSWRQVANTTLCAGILQGGRDTCHFDSGGPLICNGIFQGIVSWGGHP sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand TT TT EEEEEGGGGHHHHHHHHHT TT Kabs/Sand
chirality ++-++-------++++++++++++-++++--- chirality
bends SS SS SSSSSSSSSSSSSS bends
turns TTTTTT TTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns 33X33< >>><<< >33<>33< 3-turns
bridge-2 MMMM bridge-2
bridge-1 KKKK bridge-1
sheets AAAAA sheets
4-turns >444X>>>XXX<<<< 4-turns
summary TTtTTt EEEEEeTThHHHHHHHHHhtTTt summary
sequence CGQPGEPGVYTKVFDYLDWIKSIIAGNKDATCPP sequence
210 220 230