Secondary structure calculation program - copyright by David Keith Smith, 1989
1dguA.pdb
1DGU BLOOD CLOTTING MOL_ID: 1; MOL_ID: 1;
Sequence length - 183
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 SER S 0 0 999.9 -72.2 -179.2 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 9 43
2 A 2 LYS K + 0 0 -71.6 -34.9 171.2 63.2 999.9 33.2 0 0.0 0 0.0 0 0.0 0 0.0 7 39
3 A 3 GLU E S S S- 0 0 -84.6 150.3 172.3 -141.0 73.4 130.0 0 0.0 5 -0.7 0 0.0 0 0.0 5 29
4 A 4 LEU L S S S+ 0 0 -105.5 71.8 -173.9 68.9 81.5 129.1 0 0.0 0 0.0 0 0.0 0 0.0 6 28
5 A 5 LEU L + 0 0 -146.9 -59.4 -162.3 89.0 60.5 60.9 3 -0.7 7 -1.2 0 0.0 0 0.0 5 17
6 A 6 ALA A S S S- 0 0 -81.1 93.1 170.6 -53.6 105.0 117.2 0 0.0 0 0.0 0 0.0 0 0.0 5 15
7 A 7 GLU E - 0 0 54.1 62.2 -179.0 -168.3 60.1 23.9 5 -1.2 9 -1.3 0 0.0 0 0.0 4 18
8 A 8 TYR Y - 0 0 -86.1 91.3 173.9 -164.7 4.6 127.5 0 0.0 10 -1.5 0 0.0 0 0.0 7 27
9 A 9 GLN Q + 0 0 -74.1 86.0 -176.1 145.6 32.7 124.3 7 -1.3 0 0.0 0 0.0 0 0.0 5 24
10 A 10 ASP D + 0 0 -132.5 75.5 166.9 173.1 22.8 127.0 8 -1.5 12 -1.3 0 0.0 0 0.0 7 34
11 A 11 LEU L + 0 0 -76.3 90.0 -153.3 150.4 46.0 132.2 0 0.0 0 0.0 0 0.0 0 0.0 5 27
12 A 12 THR T - 0 0 -140.9 154.6 177.3 -116.1 67.5 151.9 10 -1.3 0 0.0 0 0.0 0 0.0 7 32
13 A 13 PHE F S S S+ 0 0 -83.1 29.2 179.9 104.1 81.2 87.4 0 0.0 0 0.0 0 0.0 0 0.0 9 35
14 A 14 LEU L - 0 0 -118.0 120.0 168.9 -148.5 58.8 160.8 0 0.0 0 0.0 0 0.0 0 0.0 10 35
15 A 15 THR T h > T - 0 0 -69.4 168.9 -178.2 -82.2 44.2 103.5 0 0.0 19 -2.2 0 0.0 0 0.0 6 22
16 A 16 LYS K H H > TS+ 0 0 -47.7 -41.1 172.8 43.1 130.4 36.2 0 0.0 20 -1.5 0 0.0 0 0.0 6 19
17 A 17 GLN Q H H > TS+ 0 0 -74.2 -41.4 170.6 54.1 110.7 27.7 0 0.0 21 -2.9 0 0.0 0 0.0 7 18
18 A 18 GLU E H H > TS+ 0 0 -56.1 -43.5 164.8 48.7 110.4 25.4 0 0.0 22 -2.7 0 0.0 0 0.0 9 34
19 A 19 ILE I H H X TS+ 0 0 -56.3 -50.5 173.9 49.7 111.5 23.2 15 -2.2 23 -2.9 0 0.0 0 0.0 10 38
20 A 20 LEU L H H X TS+ 0 0 -58.0 -47.7 168.2 45.7 113.1 19.7 16 -1.5 24 -2.1 0 0.0 0 0.0 8 30
21 A 21 LEU L H H X TS+ 0 0 -56.2 -53.5 167.4 47.3 115.0 15.6 17 -2.9 25 -2.2 0 0.0 0 0.0 9 27
22 A 22 ALA A H H X TS+ 0 0 -53.4 -41.6 166.9 54.9 109.4 28.4 18 -2.7 26 -2.9 0 0.0 0 0.0 10 41
23 A 23 HIS H H H X TS+ 0 0 -57.4 -42.3 168.1 49.8 107.2 26.3 19 -2.9 27 -2.1 0 0.0 0 0.0 9 39
24 A 24 ARG R H H X TS+ 0 0 -61.8 -42.3 165.9 49.3 111.2 26.5 20 -2.1 28 -2.3 0 0.0 0 0.0 8 26
25 A 25 ARG R H H X TS+ 0 0 -55.6 -57.1 166.3 47.9 112.0 12.2 21 -2.2 29 -2.6 0 0.0 0 0.0 8 34
26 A 26 PHE F H H X TS+ 0 0 -48.0 -40.6 171.3 54.6 109.8 33.5 22 -2.9 30 -1.4 0 0.0 0 0.0 10 45
27 A 27 CYS C H H < TS+ 0 0 -62.5 -50.9 166.7 43.9 110.0 18.1 23 -2.1 0 0.0 0 0.0 0 0.0 9 40
28 A 28 GLU E H H < TS+ 0 0 -55.4 -44.4 166.6 50.2 116.4 24.9 24 -2.3 0 0.0 0 0.0 0 0.0 7 31
29 A 29 LEU L H H < TS+ 0 0 -57.5 -33.0 -174.1 66.8 102.8 40.8 25 -2.6 0 0.0 0 0.0 0 0.0 9 41
30 A 30 LEU L S h < TS+ 0 0 -64.8 -46.7 -157.4 70.4 78.9 37.9 26 -1.4 32 -0.9 0 0.0 0 0.0 10 43
31 A 31 PRO P + 0 0 -106.3 86.9 161.5 75.3 66.6 128.9 0 0.0 0 0.0 0 0.0 0 0.0 10 35
32 A 32 GLN Q S t > TS+ 0 0 -133.7 -58.6 172.3 36.9 101.7 68.3 30 -0.9 35 -0.6 0 0.0 0 0.0 6 27
33 A 33 GLU E T T 3 TS+ 0 0 -61.4 -45.7 152.6 30.9 135.6 19.5 0 0.0 35 -0.7 0 0.0 0 0.0 5 30
34 A 34 GLN Q T T 3 TS+ 0 0 -96.7 89.2 -170.0 174.5 92.4 147.0 0 0.0 0 0.0 0 0.0 0 0.0 10 30
35 A 35 ARG R t < T - 0 0 -68.6 -58.8 176.6 -4.4 66.3 16.9 33 -0.7 0 0.0 32 -0.6 0 0.0 7 21
36 A 36 SER S S S S+ 0 0 -100.8 -57.7 178.7 56.6 125.8 33.0 0 0.0 38 -0.6 0 0.0 0 0.0 5 16
37 A 37 VAL V S S S- 0 0 -81.2 116.0 -179.5 -147.3 73.7 133.3 0 0.0 39 -1.5 0 0.0 0 0.0 5 16
38 A 38 GLU E + 0 0 -85.5 83.6 -171.9 145.9 42.1 126.8 36 -0.6 0 0.0 0 0.0 0 0.0 9 26
39 A 39 SER S + 0 0 -91.9 -48.6 178.8 57.3 52.9 25.7 37 -1.5 41 -1.1 0 0.0 0 0.0 5 22
40 A 40 SER S t > T + 0 0 -90.2 90.6 -173.5 164.8 62.3 135.3 0 0.0 44 -1.4 0 0.0 0 0.0 7 27
41 A 41 LEU L T T 4 T + 0 0 -76.0 -69.9 177.2 38.5 69.0 2.4 39 -1.1 43 -2.0 0 0.0 0 0.0 9 40
42 A 42 ARG R T T 4 TS+ 0 0 -80.7 65.5 -168.4 49.3 121.2 113.5 0 0.0 0 0.0 0 0.0 0 0.0 10 39
43 A 43 ALA A T T 4 TS+ 0 0 -169.4 -59.9 163.0 83.4 92.9 80.5 41 -2.0 77 -2.6 0 0.0 0 0.0 11 39
44 A 44 GLN Q t < T + 0 0 -86.0 125.2 47.5 83.5 47.3 144.5 40 -1.4 0 0.0 0 0.0 0 0.0 13 48
45 A 45 VAL V S S S+ 0 0 -99.1 123.7 177.8 177.1 72.3 93.2 0 0.0 78 -2.0 0 0.0 0 0.0 12 55
46 A 46 PRO P h > > T - 0 0 -93.9 167.8 169.1 -103.6 46.6 119.6 0 0.0 50 -1.9 0 0.0 49 -0.5 11 48
47 A 47 PHE F H H > 3 TS+ 0 0 -53.9 -37.9 164.0 60.9 120.3 31.0 0 0.0 51 -3.2 0 0.0 0 0.0 10 44
48 A 48 GLU E H H > 3 TS+ 0 0 -50.1 -46.1 174.6 43.3 108.8 26.3 0 0.0 52 -0.5 0 0.0 0 0.0 6 33
49 A 49 GLN Q H H 4 < TS+ 0 0 -74.2 -32.5 164.2 48.8 114.4 36.9 46 -0.5 0 0.0 0 0.0 0 0.0 12 40
50 A 50 ILE I H H < > TS+ 0 0 -65.0 -52.4 165.9 50.8 111.2 17.7 46 -1.9 53 -1.1 0 0.0 0 0.0 10 45
51 A 51 LEU L H H < 3 TS+ 0 0 -53.8 -19.0 175.4 84.3 92.4 47.8 47 -3.2 0 0.0 0 0.0 0 0.0 8 32
52 A 52 SER S T h < 3 TS+ 0 0 -54.3 -39.3 -172.7 71.7 77.4 36.1 48 -0.5 0 0.0 0 0.0 0 0.0 7 29
53 A 53 LEU L S t X TS- 0 0 -93.6 145.4 -176.3 -102.4 91.1 129.3 50 -1.1 56 -1.5 0 0.0 0 0.0 7 24
54 A 54 PRO P T T 3 TS+ 0 0 -26.6 -70.4 -176.0 39.9 108.7 49.1 0 0.0 0 0.0 0 0.0 0 0.0 5 14
55 A 55 GLU E T T 3 TS+ 0 0 -84.7 27.7 171.1 86.4 92.7 83.3 0 0.0 0 0.0 0 0.0 0 0.0 6 17
56 A 56 LEU L S t < TS+ 0 0 -111.8 54.0 -170.1 76.3 74.7 113.2 53 -1.5 0 0.0 0 0.0 0 0.0 10 22
57 A 57 LYS K S S S+ 0 0 -130.2 -74.7 163.7 28.1 98.0 51.2 0 0.0 59 -0.6 0 0.0 0 0.0 7 22
58 A 58 ALA A S S S+ 0 0 -89.8 55.2 162.9 112.4 88.2 111.8 0 0.0 0 0.0 0 0.0 0 0.0 5 23
59 A 59 ASN N t > T - 0 0 -112.6 92.8 -175.9 -164.1 54.7 154.1 57 -0.6 62 -2.1 0 0.0 0 0.0 7 27
60 A 60 PRO P T T 3 TS+ 0 0 -57.2 -19.8 174.7 55.5 83.8 45.3 0 0.0 0 0.0 0 0.0 0 0.0 8 29
61 A 61 PHE F T h > 3 TS+ 0 0 -91.5 5.0 178.3 98.5 75.4 69.1 0 0.0 65 -2.9 0 0.0 0 0.0 9 37
62 A 62 LYS K H H > < TS+ 0 0 -64.1 -43.2 166.5 42.2 89.2 22.1 59 -2.1 66 -2.2 0 0.0 0 0.0 8 40
63 A 63 GLU E H H > TS+ 0 0 -65.4 -33.0 168.4 51.7 115.9 31.1 0 0.0 67 -2.0 0 0.0 0 0.0 8 44
64 A 64 ARG R H H > TS+ 0 0 -62.2 -50.7 171.3 49.1 109.0 16.1 0 0.0 68 -2.3 0 0.0 0 0.0 9 45
65 A 65 ILE I H H X TS+ 0 0 -51.7 -55.8 165.0 50.3 111.6 16.1 61 -2.9 69 -2.6 0 0.0 0 0.0 9 53
66 A 66 CYS C H H X TS+ 0 0 -43.4 -50.8 175.7 49.1 111.0 28.5 62 -2.2 70 -1.9 0 0.0 0 0.0 12 52
67 A 67 ARG R H H < TS+ 0 0 -65.0 -40.7 169.4 44.4 113.3 30.3 63 -2.0 0 0.0 0 0.0 0 0.0 10 45
68 A 68 VAL V H H < TS+ 0 0 -66.4 -43.7 172.1 54.9 112.8 25.6 64 -2.3 0 0.0 0 0.0 0 0.0 10 47
69 A 69 PHE F H H < TS- 0 0 -50.9 -52.7 179.2 -46.5 134.2 28.7 65 -2.6 0 0.0 0 0.0 0 0.0 11 52
70 A 70 SER S S h < TS+ 0 0 -124.3 -69.1 -79.3 113.8 88.4 69.2 66 -1.9 0 0.0 0 0.0 0 0.0 10 44
71 A 71 THR T + 0 0 -89.9 -65.2 -167.9 149.1 8.3 91.2 0 0.0 0 0.0 0 0.0 0 0.0 11 38
72 A 72 SER S S S S+ 0 0 75.9 -101.9 177.2 40.5 77.6 142.2 0 0.0 0 0.0 0 0.0 0 0.0 7 29
73 A 73 PRO P S S S- 0 0 -75.4 162.9 -178.7 -85.2 100.5 107.4 0 0.0 0 0.0 0 0.0 0 0.0 6 24
74 A 74 ALA A S S S+ 0 0 -69.1 135.1 -177.8 2.4 105.8 113.7 0 0.0 76 -0.9 0 0.0 0 0.0 6 25
75 A 75 LYS K S S S+ 0 0 77.8 -39.4 164.2 94.4 105.0 100.7 0 0.0 77 -1.3 0 0.0 0 0.0 8 29
76 A 76 ASP D + 0 0 -73.9 91.7 -168.1 125.1 66.2 133.9 74 -0.9 0 0.0 0 0.0 0 0.0 12 34
77 A 77 SER S + 0 0 -128.4 -120.9 -159.3 18.8 46.0 72.5 43 -2.6 79 -1.3 75 -1.3 0 0.0 17 41
78 A 78 LEU L - 0 0 -84.1 93.5 169.1 -178.3 56.7 118.8 45 -2.0 0 0.0 0 0.0 0 0.0 15 51
79 A 79 SER S h > T - 0 0 -68.6 164.9 -179.2 -97.0 45.5 108.3 77 -1.3 83 -3.6 0 0.0 0 0.0 13 56
80 A 80 PHE F H H > TS+ 0 0 -58.2 -39.2 170.0 52.8 125.2 30.7 0 0.0 84 -1.9 0 0.0 0 0.0 11 53
81 A 81 GLU E H H > TS+ 0 0 -57.3 -51.8 160.4 41.9 114.6 17.0 0 0.0 85 -2.5 0 0.0 0 0.0 10 47
82 A 82 ASP D H H > TS+ 0 0 -50.8 -51.5 171.9 61.6 110.4 17.3 0 0.0 86 -2.4 0 0.0 0 0.0 10 49
83 A 83 PHE F H H X TS+ 0 0 -43.8 -43.3 173.1 34.1 112.7 39.2 79 -3.6 87 -0.8 0 0.0 0 0.0 11 57
84 A 84 LEU L H H X TS+ 0 0 -79.7 -53.9 177.8 55.6 114.2 21.8 80 -1.9 88 -2.4 0 0.0 0 0.0 13 52
85 A 85 ASP D H H X TS+ 0 0 -47.2 -43.9 171.0 50.7 109.1 30.7 81 -2.5 89 -0.8 0 0.0 0 0.0 12 46
86 A 86 LEU L H H X > TS+ 0 0 -55.1 -60.4 -178.7 40.7 112.2 21.2 82 -2.4 89 -0.8 0 0.0 90 -0.7 9 55
87 A 87 LEU L H H X > TS+ 0 0 -70.3 -33.8 156.7 68.2 105.2 31.2 83 -0.8 91 -1.2 0 0.0 90 -0.6 9 49
88 A 88 SER S H H < 3 TS+ 0 0 -42.7 -39.4 166.1 57.6 94.5 35.5 84 -2.4 0 0.0 0 0.0 0 0.0 11 47
89 A 89 VAL V H H < < TS+ 0 0 -57.2 -41.7 175.1 37.3 114.4 28.4 86 -0.8 0 0.0 85 -0.8 0 0.0 11 46
90 A 90 PHE F H H < < TS+ 0 0 -89.8 -5.3 174.0 116.0 94.8 62.6 86 -0.7 181 -2.0 87 -0.6 0 0.0 11 41
91 A 91 SER S S h < > TS- 0 0 -58.4 144.3 162.4 -105.4 77.3 108.0 87 -1.2 94 -1.5 0 0.0 0 0.0 12 37
92 A 92 ASP D T T 3 TS+ 0 0 -67.7 137.0 -154.8 41.6 115.6 125.6 0 0.0 0 0.0 0 0.0 0 0.0 7 28
93 A 93 THR T T T 3 TS+ 0 0 94.1 -32.5 178.0 121.6 91.2 99.4 0 0.0 0 0.0 0 0.0 0 0.0 5 28
94 A 94 ALA A t < T - 0 0 -68.7 144.6 -165.3 -107.6 67.5 109.2 91 -1.5 0 0.0 0 0.0 0 0.0 11 35
95 A 95 THR T h > T - 0 0 -79.0 147.6 172.7 -122.8 12.6 112.7 0 0.0 99 -1.4 0 0.0 0 0.0 8 33
96 A 96 PRO P H H > TS+ 0 0 -52.6 -35.8 172.5 58.9 110.9 31.9 0 0.0 100 -2.5 0 0.0 0 0.0 10 33
97 A 97 ASP D H H > TS+ 0 0 -60.4 -49.0 172.4 49.2 103.0 21.0 0 0.0 101 -2.6 0 0.0 0 0.0 7 35
98 A 98 ILE I H H > TS+ 0 0 -59.4 -33.5 170.4 48.7 113.8 30.3 0 0.0 102 -2.0 0 0.0 0 0.0 9 41
99 A 99 LYS K H H X TS+ 0 0 -69.0 -48.0 165.7 46.3 112.3 22.8 95 -1.4 103 -2.5 0 0.0 0 0.0 14 42
100 A 100 SER S H H X TS+ 0 0 -57.4 -41.6 165.2 54.0 111.2 27.6 96 -2.5 104 -2.7 0 0.0 0 0.0 12 45
101 A 101 HIS H H H X TS+ 0 0 -55.5 -48.3 166.4 48.1 109.0 20.8 97 -2.6 105 -2.1 0 0.0 0 0.0 9 49
102 A 102 TYR Y H H X TS+ 0 0 -55.6 -49.3 169.1 52.1 109.9 20.0 98 -2.0 106 -1.5 0 0.0 0 0.0 10 55
103 A 103 ALA A H H X TS+ 0 0 -52.1 -47.5 164.7 50.7 108.9 21.6 99 -2.5 107 -1.1 0 0.0 0 0.0 8 53
104 A 104 PHE F H H X TS+ 0 0 -49.1 -49.9 177.4 54.5 107.1 23.0 100 -2.7 108 -2.8 0 0.0 0 0.0 11 50
105 A 105 ARG R H H < TS+ 0 0 -66.0 -23.6 162.7 62.2 97.9 42.5 101 -2.1 0 0.0 0 0.0 0 0.0 10 50
106 A 106 ILE I H H < TS+ 0 0 -59.8 -42.6 173.5 34.2 115.4 23.6 102 -1.5 0 0.0 0 0.0 0 0.0 12 53
107 A 107 PHE F H H < TS+ 0 0 -78.2 -41.4 176.4 74.1 106.1 28.9 103 -1.1 109 -1.6 0 0.0 0 0.0 10 49
108 A 108 ASP D h < > T + 0 0 -75.6 84.9 -179.0 176.0 63.2 123.8 104 -2.8 111 -1.0 0 0.0 0 0.0 14 45
109 A 109 PHE F T T 3 TS+ 0 0 -57.1 -61.5 177.4 40.7 75.6 18.2 107 -1.6 0 0.0 0 0.0 0 0.0 9 43
110 A 110 ASP D T T 3 TS- 0 0 -72.3 7.1 178.7 -127.4 104.0 69.0 0 0.0 0 0.0 0 0.0 0 0.0 4 35
111 A 111 ASP D t < T + 0 0 56.1 20.4 178.3 134.5 66.0 54.1 108 -1.0 0 0.0 0 0.0 0 0.0 7 33
112 A 112 ASP D S S S- 0 0 -76.1 8.7 -168.4 -100.5 81.3 72.3 0 0.0 0 0.0 0 0.0 0 0.0 5 27
113 A 113 GLY G S e S+ 0 0 80.7 0.8 -176.3 90.6 94.6 63.9 0 0.0 162 -0.8 0 0.0 0 0.0 7 32
114 A 114 THR T E E AA - 161 0 -136.6 129.5 168.7 -140.4 66.7 170.7 0 0.0 116 -1.0 0 0.0 0 0.0 10 38
115 A 115 LEU L E E AA - 160 0 -78.6 101.1 171.6 -162.0 30.6 136.6 160 -3.3 160 -2.6 0 0.0 0 0.0 13 48
116 A 116 ASN N E E >AA T - 159 0 -78.5 157.9 176.2 -106.6 31.0 119.2 114 -1.0 120 -2.6 0 0.0 0 0.0 10 41
117 A 117 ARG R H H > TS+ 0 0 -51.5 -46.9 170.6 50.1 120.1 22.5 158 -0.5 121 -2.1 0 0.0 0 0.0 11 40
118 A 118 GLU E H H > TS+ 0 0 -56.2 -50.8 175.5 47.1 112.1 18.8 0 0.0 122 -2.7 0 0.0 0 0.0 6 32
119 A 119 ASP D H H > TS+ 0 0 -61.2 -43.8 164.9 50.4 111.5 24.0 0 0.0 123 -2.7 0 0.0 0 0.0 11 39
120 A 120 LEU L H H X TS+ 0 0 -55.1 -39.4 173.3 47.4 113.8 26.1 116 -2.6 124 -2.1 0 0.0 0 0.0 12 48
121 A 121 SER S H H X TS+ 0 0 -66.1 -48.7 176.8 47.0 113.0 20.7 117 -2.1 125 -2.8 0 0.0 0 0.0 11 39
122 A 122 ARG R H H X TS+ 0 0 -64.1 -45.1 166.3 45.8 115.3 24.6 118 -2.7 126 -1.8 0 0.0 0 0.0 8 33
123 A 123 LEU L H H X TS+ 0 0 -55.8 -57.3 -175.8 43.6 117.0 16.9 119 -2.7 127 -1.4 0 0.0 0 0.0 10 41
124 A 124 VAL V H H X TS+ 0 0 -63.3 -44.5 164.4 51.1 113.2 20.5 120 -2.1 128 -3.1 0 0.0 0 0.0 9 42
125 A 125 ASN N H H X TS+ 0 0 -51.5 -42.5 170.2 59.8 104.5 28.7 121 -2.8 129 -2.4 0 0.0 0 0.0 8 36
126 A 126 CYS C H H < TS+ 0 0 -54.2 -41.6 170.7 30.0 117.6 28.6 122 -1.8 0 0.0 0 0.0 0 0.0 10 33
127 A 127 LEU L H H < TS+ 0 0 -83.5 -37.5 -178.4 47.1 124.0 35.1 123 -1.4 0 0.0 0 0.0 0 0.0 9 30
128 A 128 THR T H H < TS+ 0 0 -77.7 -36.9 173.5 70.3 97.8 31.1 124 -3.1 130 -1.6 0 0.0 0 0.0 8 29
129 A 129 GLY G S h < TS+ 0 0 -79.1 64.4 178.9 81.0 80.1 113.2 125 -2.4 0 0.0 0 0.0 0 0.0 8 26
130 A 130 GLU E S S S+ 0 0 -127.8 -69.0 176.6 42.8 84.6 54.2 128 -1.6 132 -1.3 0 0.0 0 0.0 7 20
131 A 131 GLY G S S S- 0 0 -86.9 67.3 174.1 -58.7 131.3 117.1 0 0.0 0 0.0 0 0.0 0 0.0 5 17
132 A 132 GLU E - 0 0 63.4 67.1 172.5 -165.0 56.2 13.9 130 -1.3 134 -1.5 0 0.0 0 0.0 5 15
133 A 133 ASP D - 0 0 -78.9 86.7 177.8 -163.4 17.7 126.5 0 0.0 0 0.0 0 0.0 0 0.0 9 19
134 A 134 THR T h > T - 0 0 -68.4 161.5 -173.0 -85.6 37.2 103.3 132 -1.5 138 -2.0 0 0.0 0 0.0 6 15
135 A 135 ARG R H H > TS+ 0 0 -46.6 -41.0 167.2 44.8 129.5 40.4 0 0.0 139 -2.5 0 0.0 0 0.0 6 16
136 A 136 LEU L H H > TS+ 0 0 -65.8 -47.3 167.9 51.5 112.9 19.7 0 0.0 140 -2.6 0 0.0 0 0.0 6 16
137 A 137 SER S H H > TS+ 0 0 -57.3 -31.1 162.0 45.2 114.2 38.6 0 0.0 141 -0.7 0 0.0 0 0.0 8 22
138 A 138 ALA A H H X TS+ 0 0 -69.1 -54.3 174.2 49.3 113.1 20.1 134 -2.0 142 -2.3 0 0.0 0 0.0 9 26
139 A 139 SER S H H X TS+ 0 0 -53.8 -38.9 172.3 62.2 103.0 32.9 135 -2.5 143 -2.1 0 0.0 0 0.0 8 21
140 A 140 GLU E H H X TS+ 0 0 -53.9 -52.1 169.7 34.2 113.0 20.5 136 -2.6 144 -2.0 0 0.0 0 0.0 8 20
141 A 141 MET M H H X TS+ 0 0 -71.4 -38.2 169.5 58.0 114.7 28.4 137 -0.7 145 -2.3 0 0.0 0 0.0 10 30
142 A 142 LYS K H H < TS+ 0 0 -59.8 -29.8 162.6 37.5 115.7 36.9 138 -2.3 0 0.0 0 0.0 0 0.0 9 31
143 A 143 GLN Q H H X TS+ 0 0 -79.2 -42.3 -179.9 54.8 115.1 33.9 139 -2.1 147 -1.4 0 0.0 0 0.0 8 23
144 A 144 LEU L H H X TS+ 0 0 -69.6 -25.2 165.1 64.3 97.1 39.6 140 -2.0 148 -2.6 0 0.0 0 0.0 8 28
145 A 145 ILE I H H X TS+ 0 0 -53.5 -53.0 173.2 46.3 104.3 19.9 141 -2.3 149 -2.5 0 0.0 0 0.0 11 34
146 A 146 ASP D H H > TS+ 0 0 -55.7 -50.5 175.1 47.6 114.6 18.3 0 0.0 150 -3.3 0 0.0 0 0.0 9 30
147 A 147 ASN N H H X TS+ 0 0 -64.5 -37.3 166.0 49.0 111.8 31.1 143 -1.4 151 -1.6 0 0.0 0 0.0 8 25
148 A 148 ILE I H H X TS+ 0 0 -59.9 -50.9 172.6 44.1 116.5 17.8 144 -2.6 152 -2.8 0 0.0 0 0.0 8 36
149 A 149 LEU L H H X TS+ 0 0 -58.6 -53.7 167.2 53.1 111.3 16.8 145 -2.5 153 -2.2 0 0.0 0 0.0 12 39
150 A 150 GLU E H H < TS+ 0 0 -42.3 -46.5 -179.9 37.2 118.4 30.8 146 -3.3 0 0.0 0 0.0 0 0.0 8 28
151 A 151 GLU E H H < TS+ 0 0 -81.1 -46.8 174.4 41.9 121.2 26.3 147 -1.6 0 0.0 0 0.0 0 0.0 7 28
152 A 152 SER S H H < TS+ 0 0 -74.2 -18.0 178.4 91.5 88.9 48.7 148 -2.8 154 -1.1 0 0.0 0 0.0 10 33
153 A 153 ASP D h < > T + 0 0 -71.0 38.8 178.1 152.1 45.4 89.8 149 -2.2 156 -2.8 0 0.0 0 0.0 12 31
154 A 154 ILE I T T 3 T + 0 0 -37.7 -45.3 171.5 56.7 67.6 41.5 152 -1.1 0 0.0 0 0.0 0 0.0 6 24
155 A 155 ASP D T T 3 TS- 0 0 -64.0 -19.8 172.8 -123.7 109.2 52.4 0 0.0 0 0.0 0 0.0 0 0.0 4 24
156 A 156 ARG R S t < TS+ 0 0 105.2 -27.7 -174.5 111.3 77.3 94.8 153 -2.8 0 0.0 0 0.0 0 0.0 5 23
157 A 157 ASP D S S S- 0 0 -63.3 2.4 -173.0 -116.9 82.7 66.7 0 0.0 0 0.0 0 0.0 0 0.0 5 24
158 A 158 GLY G S e S+ 0 0 63.3 32.3 -173.4 89.2 87.4 37.0 0 0.0 117 -0.5 0 0.0 0 0.0 9 30
159 A 159 THR T E E AA S- 116 0 -161.8 131.7 -169.1 -115.3 80.0 163.4 0 0.0 161 -0.7 0 0.0 0 0.0 10 40
160 A 160 ILE I E E AA - 115 0 -85.2 111.7 168.9 -163.3 28.7 128.4 115 -2.6 115 -3.3 0 0.0 0 0.0 12 46
161 A 161 ASN N E E >AA T - 114 0 -77.6 168.1 178.3 -97.0 38.8 112.0 159 -0.7 165 -2.6 0 0.0 0 0.0 9 42
162 A 162 LEU L H H > TS+ 0 0 -57.6 -39.1 167.5 55.3 124.5 28.4 113 -0.8 166 -2.5 0 0.0 0 0.0 10 43
163 A 163 SER S H H > TS+ 0 0 -55.4 -47.8 174.9 42.8 112.1 22.7 0 0.0 167 -1.4 0 0.0 0 0.0 6 37
164 A 164 GLU E H H > TS+ 0 0 -68.7 -42.7 165.7 51.9 113.3 27.5 0 0.0 168 -1.5 0 0.0 0 0.0 11 39
165 A 165 PHE F H H X > TS+ 0 0 -50.7 -57.6 174.5 45.9 112.5 13.2 161 -2.6 169 -3.0 0 0.0 168 -0.6 12 48
166 A 166 GLN Q H H X 3 TS+ 0 0 -64.8 -22.5 162.6 61.7 105.1 42.0 162 -2.5 170 -1.2 0 0.0 0 0.0 10 41
167 A 167 HIS H H H < 3 TS+ 0 0 -61.7 -41.3 171.3 30.0 117.7 27.7 163 -1.4 0 0.0 0 0.0 0 0.0 8 30
168 A 168 VAL V H H < < TS+ 0 0 -76.5 -47.8 -166.3 30.0 134.4 27.7 164 -1.5 0 0.0 165 -0.6 0 0.0 8 31
169 A 169 ILE I H H < TS+ 0 0 -93.2 -39.8 -174.3 9.4 131.4 37.8 165 -3.0 0 0.0 0 0.0 0 0.0 9 37
170 A 170 SER S h < T + 0 0 -150.0 60.6 174.6 127.1 67.5 102.5 166 -1.2 0 0.0 0 0.0 0 0.0 12 29
171 A 171 ARG R S S S+ 0 0 -81.8 -50.1 140.3 30.1 100.8 19.7 0 0.0 0 0.0 0 0.0 0 0.0 7 22
172 A 172 SER S S S S- 0 0 -82.7 116.2 -165.6 -128.0 114.1 165.8 0 0.0 174 -2.1 0 0.0 0 0.0 4 19
173 A 173 PRO P h > T + 0 0 -81.4 68.2 -179.9 127.0 66.1 105.8 0 0.0 177 -0.7 0 0.0 0 0.0 9 28
174 A 174 ASP D H H > > TS+ 0 0 -82.6 -59.1 169.3 39.6 77.7 12.5 172 -2.1 178 -0.9 0 0.0 177 -0.6 7 23
175 A 175 PHE F H H 4 > TS+ 0 0 -54.4 -45.5 164.8 62.3 110.9 23.9 0 0.0 178 -0.7 0 0.0 0 0.0 8 27
176 A 176 ALA A H H 4 3 TS+ 0 0 -44.4 -40.5 169.8 51.6 101.9 35.2 0 0.0 0 0.0 0 0.0 0 0.0 12 36
177 A 177 SER S H H < < TS+ 0 0 -66.7 -32.4 -174.3 78.8 92.0 36.2 173 -0.7 179 -1.6 174 -0.6 0 0.0 9 29
178 A 178 SER S h < < T + 0 0 -84.7 62.8 177.3 96.6 62.6 111.2 174 -0.9 0 0.0 175 -0.7 0 0.0 7 27
179 A 179 PHE F + 0 0 -140.3 56.2 -174.5 154.6 49.0 109.3 177 -1.6 0 0.0 0 0.0 0 0.0 7 34
180 A 180 LYS K - 0 0 -95.8 142.3 172.7 -152.1 26.1 131.0 0 0.0 0 0.0 0 0.0 0 0.0 7 28
181 A 181 ILE I - 0 0 -97.0 157.5 157.9 -129.8 16.1 132.3 90 -2.0 183 -0.6 0 0.0 0 0.0 8 31
182 A 182 VAL V 0 0 -97.7 114.3 170.5 999.9 999.9 164.0 0 0.0 0 0.0 0 0.0 0 0.0 3 22
183 A 183 LEU L 0 0 -106.7 999.9 999.9 999.9 999.9 43.4 181 -0.6 0 0.0 0 0.0 0 0.0 6 30
1dguA.pdb
1DGU BLOOD CLOTTING MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand SS S S HHHHHHHHHHHHHHS STT SS TTT S HHHHHTSTTSSS TTHHHHHHHHS SSSS HHHHHHHHHHHSTT HHHHH Kabs/Sand
chirality +-++---+++-+--+++++++++++++++++++-+-++++++++-++++++-+++++-+++++++++-+++-++++--+++++++++++-++--+++++ chirality
bends SS S S SSSSSSSSSSSSSSS SSS SS SS S SSSSSSSSSSSS SSSSSSSSSSS SSSS SSSSSSSSSSSSSS SSSSS bends
turns TTTTTTTTTTTTTTTT TTTT TTTTT TTTTTTTTTTT TTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >33< >33<>33X33< >33< >>3<<>33< 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns >>>>XXXXXXXX<<<< >444< >>>4<<< >>>>XX<<<< >>>>XXXXX<<<< >>>>XX 4-turns
summary SS S S hHHHHHHHHHHHHHHh tTTtSS tTTTtShHHHHHhtTTtSStThHHHHHHHHh SSSS hHHHHHHHHHHHhTTthHHHHH summary
sequence SKELLAEYQDLTFLTKQEILLAHRRFCELLPQEQRSVESSLRAQVPFEQILSLPELKANPFKERICRVFSTSPAKDSLSFEDFLDLLSVFSDTATPDIKS sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand HHHHHHH TT SSEEEHHHHHHHHHHHHSSS HHHHHHHHHHHHHHHHHH TTSSSEEEHHHHHHHH SS HHHH Kabs/Sand
chirality +++++++++-+-+---++++++++++++++----++++++++++++++++++++-+-+---++++++++++-+++++++-- chirality
bends SSSSSSS SS SS SSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSSS SSSSS SSSSSSSS SS SSSS bends
turns TTTTTTTTTTT TTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTT TTTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >>3<< 3-turns
bridge-2 bridge-2
bridge-1 AAA AAA bridge-1
sheets AAA AAA sheets
4-turns XXXX<<<< >>>>XXXXXX<<<< >>>>XXXXXXX<<<< >>>>XX<<<< >>44<< 4-turns
summary HHHHHHHhTTtSeEEEHHHHHHHHHHHHhSS hHHHHHHHHHHHHHHHHHHhTTtSeEEEHHHHHHHHhSShHHHHh summary
sequence HYAFRIFDFDDDGTLNREDLSRLVNCLTGEGEDTRLSASEMKQLIDNILEESDIDRDGTINLSEFQHVISRSPDFASSFKIVL sequence
110 120 130 140 150 160 170 180