Secondary structure calculation program - copyright by David Keith Smith, 1989
1bk0-.pdb
1BK0 B-LACTAM ANTIBIOTIC MOL_ID: 1; MOL_ID: 1;
Sequence length - 329
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 3 SER S 0 0 999.9 179.4 178.1 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 2 14
2 4 VAL V - 0 0 -110.5 136.2 177.9 -120.8 999.9 155.7 0 0.0 0 0.0 0 0.0 0 0.0 6 26
3 5 SER S - 0 0 -71.6 151.2 176.7 -108.3 28.2 115.1 0 0.0 239 -2.2 0 0.0 0 0.0 7 23
4 6 LYS K B B a - 239 0 -81.9 132.3 178.1 -123.9 33.1 126.6 0 0.0 0 0.0 0 0.0 0 0.0 8 30
5 7 ALA A - 0 0 -74.2 145.8 174.6 -107.8 25.0 120.7 239 -2.9 7 -0.8 0 0.0 0 0.0 11 42
6 8 ASN N + 0 0 -75.8 106.3 -178.9 162.5 49.9 129.6 0 0.0 0 0.0 0 0.0 0 0.0 8 42
7 9 VAL V - 0 0 -130.5 90.6 -176.7 -154.3 23.5 146.5 5 -0.8 0 0.0 0 0.0 0 0.0 11 47
8 10 PRO P e - 0 0 -66.9 153.0 173.5 -125.2 14.2 107.0 0 0.0 41 -2.9 0 0.0 10 -0.6 8 39
9 11 LYS K E E Aa - 41 0 -96.3 119.5 -177.7 -165.7 29.1 151.4 0 0.0 11 -0.5 0 0.0 0 0.0 8 43
10 12 ILE I E E Aa - 42 0 -113.6 122.4 175.2 -135.6 19.6 162.7 41 -3.2 43 -2.6 8 -0.6 12 -0.9 11 46
11 13 ASP D E E Aa - 43 0 -74.2 108.3 -176.0 -178.4 24.8 132.2 9 -0.5 0 0.0 0 0.0 0 0.0 10 43
12 14 VAL V e > T + 0 0 -95.2 5.7 179.5 107.6 48.5 63.2 43 -2.2 15 -1.9 10 -0.9 0 0.0 13 52
13 15 SER S G G > T + 0 0 -55.9 -36.1 176.8 62.6 69.4 34.6 0 0.0 16 -2.0 0 0.0 0 0.0 10 39
14 16 PRO P G G > TS+ 0 0 -61.5 -22.4 179.5 71.2 89.6 39.0 0 0.0 17 -1.7 0 0.0 0 0.0 11 38
15 17 LEU L G G < TS+ 0 0 -69.2 -9.8 176.1 56.2 93.4 51.6 12 -1.9 0 0.0 0 0.0 0 0.0 12 45
16 18 PHE F G G < TS+ 0 0 -94.0 -7.0 -175.9 53.2 109.4 60.5 13 -2.0 0 0.0 0 0.0 0 0.0 7 40
17 19 GLY G S g < TS- 0 0 -117.0 -161.9 -175.7 -101.3 87.4 103.6 14 -1.7 0 0.0 0 0.0 0 0.0 6 29
18 20 ASP D S S S+ 0 0 -115.5 21.1 176.3 116.1 71.7 85.2 0 0.0 20 -1.2 0 0.0 0 0.0 7 22
19 21 ASP D h > T - 0 0 -89.2 94.6 -175.0 -172.7 43.7 142.7 0 0.0 23 -2.1 0 0.0 0 0.0 7 21
20 22 GLN Q H H > TS+ 0 0 -60.7 -39.7 178.8 50.8 79.8 28.8 18 -1.2 24 -2.0 0 0.0 0 0.0 6 28
21 23 ALA A H H > TS+ 0 0 -64.2 -41.5 178.3 49.8 110.2 23.8 0 0.0 25 -1.8 0 0.0 0 0.0 6 24
22 24 ALA A H H > TS+ 0 0 -64.2 -37.2 178.1 53.7 108.8 27.1 0 0.0 26 -1.7 0 0.0 0 0.0 8 28
23 25 LYS K H H X TS+ 0 0 -64.2 -39.3 176.7 53.2 105.5 26.4 19 -2.1 27 -2.7 0 0.0 0 0.0 12 40
24 26 MET M H H X TS+ 0 0 -61.7 -38.9 178.2 53.2 106.0 26.6 20 -2.0 28 -2.3 0 0.0 0 0.0 11 37
25 27 ARG R H H X TS+ 0 0 -66.2 -32.4 174.0 47.4 110.4 29.2 21 -1.8 29 -1.2 0 0.0 0 0.0 8 34
26 28 VAL V H H X TS+ 0 0 -69.7 -41.7 178.6 54.9 109.0 21.1 22 -1.7 30 -2.2 0 0.0 0 0.0 14 45
27 29 ALA A H H X TS+ 0 0 -57.7 -38.9 178.4 54.5 104.0 26.6 23 -2.7 31 -2.8 0 0.0 0 0.0 12 52
28 30 GLN Q H H X TS+ 0 0 -61.5 -41.5 179.4 50.6 106.9 25.0 24 -2.3 32 -2.6 0 0.0 0 0.0 9 41
29 31 GLN Q H H X TS+ 0 0 -63.1 -40.6 176.4 49.0 110.8 24.7 25 -1.2 33 -2.4 0 0.0 0 0.0 9 45
30 32 ILE I H H X TS+ 0 0 -63.1 -44.7 177.4 51.4 110.6 21.7 26 -2.2 34 -2.7 0 0.0 0 0.0 13 58
31 33 ASP D H H X TS+ 0 0 -56.7 -49.8 -177.9 48.3 110.5 18.8 27 -2.8 35 -1.7 0 0.0 0 0.0 11 54
32 34 ALA A H H X TS+ 0 0 -60.4 -45.0 -179.3 44.9 114.3 21.8 28 -2.6 36 -1.0 0 0.0 0 0.0 8 39
33 35 ALA A H H < >>TS+ 0 0 -68.1 -35.4 -179.4 52.5 111.8 23.2 29 -2.4 38 -2.5 0 0.0 36 -0.6 13 44
34 36 SER S H H < 35TS+ 0 0 -70.0 -28.3 179.4 46.7 111.7 38.1 30 -2.7 264 -0.5 0 0.0 0 0.0 13 61
35 37 ARG R H H < 35TS+ 0 0 -86.7 -15.7 179.7 44.0 118.3 52.1 31 -1.7 0 0.0 0 0.0 0 0.0 10 42
36 38 ASP D T h < <5TS- 0 0 -94.7 -109.3 -178.3 -22.0 135.2 54.5 32 -1.0 0 0.0 33 -0.6 0 0.0 8 41
37 39 THR T T T 5TS- 0 0 -78.4 -21.5 -179.5 -121.7 82.3 45.2 0 0.0 0 0.0 0 0.0 0 0.0 13 48
38 40 GLY G S e T + 0 0 -81.0 87.1 -177.4 169.3 37.1 128.7 0 0.0 52 -1.8 0 0.0 0 0.0 6 35
49 51 VAL V H H > TS+ 0 0 -75.0 -26.5 176.7 60.8 70.7 38.2 47 -1.6 53 -2.6 0 0.0 0 0.0 9 45
50 52 GLN Q H H > TS+ 0 0 -64.5 -41.7 -179.7 45.5 108.1 21.5 0 0.0 54 -2.4 0 0.0 0 0.0 7 34
51 53 ARG R H H > TS+ 0 0 -69.0 -39.0 173.7 53.6 110.6 24.5 0 0.0 55 -2.9 0 0.0 0 0.0 7 33
52 54 LEU L H H X TS+ 0 0 -55.4 -48.5 180.0 47.0 111.0 20.0 48 -1.8 56 -2.2 0 0.0 0 0.0 9 49
53 55 SER S H H X TS+ 0 0 -61.9 -41.8 179.7 48.7 113.0 23.0 49 -2.6 57 -2.5 0 0.0 0 0.0 10 45
54 56 GLN Q H H X TS+ 0 0 -64.4 -48.2 179.9 45.5 113.1 21.1 50 -2.4 58 -2.4 0 0.0 0 0.0 8 36
55 57 LYS K H H X TS+ 0 0 -64.1 -38.0 178.7 50.6 113.6 27.6 51 -2.9 59 -1.9 0 0.0 0 0.0 10 43
56 58 THR T H H X TS+ 0 0 -65.5 -43.3 177.7 50.0 109.9 24.2 52 -2.2 60 -2.9 0 0.0 0 0.0 9 51
57 59 LYS K H H X TS+ 0 0 -61.5 -43.8 179.2 54.0 107.5 22.3 53 -2.5 61 -2.5 0 0.0 0 0.0 8 41
58 60 GLU E H H X TS+ 0 0 -57.3 -43.7 177.4 43.8 113.4 24.8 54 -2.4 62 -0.8 0 0.0 0 0.0 8 34
59 61 PHE F H H X > TS+ 0 0 -65.3 -55.0 -177.5 46.8 114.5 14.7 55 -1.9 63 -2.1 0 0.0 62 -0.9 10 49
60 62 HIS H H H < 3 TS+ 0 0 -58.5 -36.5 -174.6 46.5 115.0 33.5 56 -2.9 0 0.0 0 0.0 0 0.0 8 50
61 63 MET M H H < 3 TS+ 0 0 -87.0 -11.7 179.0 40.9 117.7 53.2 57 -2.5 0 0.0 0 0.0 0 0.0 6 36
62 64 SER S H H < < TS+ 0 0 -108.8 -18.3 -180.0 104.5 84.2 50.5 59 -0.9 0 0.0 58 -0.8 0 0.0 6 31
63 65 ILE I h < T - 0 0 -67.6 140.8 -175.1 -143.2 62.2 112.0 59 -2.1 0 0.0 0 0.0 0 0.0 8 40
64 66 THR T h > T - 0 0 -103.1 164.0 177.6 -106.4 23.2 127.0 0 0.0 68 -2.1 0 0.0 0 0.0 6 30
65 67 PRO P H H > TS+ 0 0 -55.7 -37.9 177.1 55.4 120.3 26.8 0 0.0 69 -2.0 0 0.0 0 0.0 6 29
66 68 GLU E H H > TS+ 0 0 -60.0 -46.1 179.8 47.2 108.5 19.1 0 0.0 70 -2.0 0 0.0 0 0.0 6 25
67 69 GLU E H H > TS+ 0 0 -65.0 -36.1 179.5 57.9 107.1 28.4 0 0.0 71 -1.6 0 0.0 0 0.0 9 33
68 70 LYS K H H X TS+ 0 0 -62.9 -43.8 176.2 45.0 108.2 22.0 64 -2.1 72 -0.7 0 0.0 0 0.0 12 44
69 71 TRP W H H < > TS+ 0 0 -63.4 -40.2 -177.6 53.4 112.0 21.4 65 -2.0 72 -0.9 0 0.0 0 0.0 10 33
70 72 ASP D H H < 3 TS+ 0 0 -67.7 -22.4 178.8 35.5 118.0 39.9 66 -2.0 0 0.0 0 0.0 0 0.0 6 34
71 73 LEU L H H < 3 TS+ 0 0 -105.8 -0.6 -169.7 134.7 92.2 69.0 67 -1.6 88 -2.3 0 0.0 0 0.0 11 47
72 74 ALA A B h < b < T - 88 0 -62.4 142.8 171.5 -120.4 54.3 103.3 69 -0.9 0 0.0 68 -0.7 0 0.0 15 45
73 75 ILE I t > > T - 0 0 -68.4 165.9 -178.8 -96.4 38.6 104.8 88 -2.3 76 -2.1 0 0.0 77 -1.7 15 44
74 76 ARG R T T 4 3 TS+ 0 0 -55.3 -32.4 179.1 68.6 120.1 39.5 83 -3.1 0 0.0 0 0.0 0 0.0 12 34
75 77 ALA A T T 4 3 TS+ 0 0 -61.5 -26.8 179.2 26.5 115.7 38.3 0 0.0 0 0.0 0 0.0 0 0.0 8 36
76 78 TYR Y T T 4 < TS+ 0 0 -107.5 -22.4 -176.0 37.8 130.0 53.9 73 -2.1 0 0.0 0 0.0 0 0.0 9 38
77 79 ASN N t < > T - 0 0 -139.9 106.9 -178.9 -162.4 59.6 150.6 73 -1.7 80 -2.0 0 0.0 0 0.0 9 30
78 80 LYS K T T 3 TS+ 0 0 -62.6 -18.0 178.6 69.6 87.7 48.3 0 0.0 0 0.0 0 0.0 0 0.0 7 21
79 81 GLU E T T 3 TS+ 0 0 -71.8 -21.8 -174.6 67.9 88.1 45.7 0 0.0 81 -0.8 0 0.0 0 0.0 5 19
80 82 HIS H t X T + 0 0 -101.2 65.4 -177.7 157.1 56.1 115.6 77 -2.0 83 -1.7 0 0.0 0 0.0 9 28
81 83 GLN Q T T 3 TS+ 0 0 -62.5 -23.5 178.5 56.3 70.6 43.2 79 -0.8 0 0.0 0 0.0 0 0.0 8 27
82 84 ASP D T T 3 TS+ 0 0 -82.9 -13.0 -178.3 85.5 88.0 54.1 0 0.0 84 -1.2 0 0.0 0 0.0 6 37
83 85 GLN Q t < T + 0 0 -94.0 85.0 175.9 136.2 39.0 131.6 80 -1.7 74 -3.1 0 0.0 0 0.0 11 46
84 86 VAL V S S S+ 0 0 -89.0 -47.1 -177.8 8.0 87.7 25.5 82 -1.2 0 0.0 0 0.0 0 0.0 9 48
85 87 ARG R S S S+ 0 0 -100.7 -48.1 -170.8 69.9 114.8 33.4 0 0.0 0 0.0 0 0.0 0 0.0 9 61
86 88 ALA A S S S+ 0 0 -90.7 130.4 177.1 37.6 80.1 133.1 0 0.0 0 0.0 0 0.0 0 0.0 14 58
87 89 GLY G E E AC S- 102 0 136.9 -161.2 -176.1 -22.0 91.4 154.9 102 -2.0 102 -2.5 0 0.0 0 0.0 14 57
88 90 TYR Y E E ACb - 101 72 -93.0 136.8 -179.5 -158.5 39.3 133.3 71 -2.3 73 -2.3 0 0.0 90 -0.6 13 57
89 91 TYR Y E E AC - 100 0 -114.2 104.1 -171.3 -140.9 27.4 162.2 100 -3.2 100 -2.0 0 0.0 0 0.0 13 55
90 92 LEU L - 0 0 -77.9 150.9 169.7 -129.7 1.6 110.3 88 -0.6 0 0.0 0 0.0 0 0.0 10 48
91 93 SER S - 0 0 -80.2 166.0 177.5 -141.6 13.8 116.4 0 0.0 0 0.0 0 0.0 0 0.0 8 46
92 94 ILE I B B > C > T - 96 0 -132.3 90.4 -176.9 -130.9 22.9 150.2 96 -2.3 96 -3.0 0 0.0 95 -2.8 7 33
93 95 PRO P T T 4 3 TS+ 0 0 -47.9 131.0 -176.4 19.0 93.1 100.6 0 0.0 0 0.0 0 0.0 0 0.0 6 27
94 96 GLY G T T 4 3 TS+ 0 0 90.3 -12.9 -175.3 38.8 135.9 76.4 0 0.0 0 0.0 0 0.0 0 0.0 9 23
95 97 LYS K T T 4 < TS+ 0 0 -134.1 -40.1 -175.7 27.5 116.2 51.6 92 -2.8 0 0.0 0 0.0 0 0.0 9 30
96 98 LYS K B B < C T - 92 0 -140.0 119.3 -176.3 -176.5 51.0 167.2 92 -3.0 92 -2.3 0 0.0 0 0.0 10 39
97 99 ALA A + 0 0 -85.3 -41.6 -174.8 85.4 56.6 28.4 0 0.0 0 0.0 0 0.0 0 0.0 12 46
98 100 VAL V + 0 0 -67.7 149.1 173.2 172.1 47.8 106.8 0 0.0 0 0.0 0 0.0 0 0.0 11 53
99 101 GLU E E E A D + 0 186 -148.4 156.9 -176.2 170.7 6.3 166.0 186 -1.8 186 -3.1 0 0.0 0 0.0 12 57
100 102 SER S E E ACD - 89 185 -161.3 169.9 176.0 -129.5 29.9 171.2 89 -2.0 89 -3.2 0 0.0 0 0.0 11 63
101 103 PHE F E E ACD - 88 184 -130.7 123.2 179.9 -164.6 24.3 174.8 184 -1.4 184 -3.0 0 0.0 0 0.0 11 65
102 104 CYS C E E ACD + 87 183 -111.5 138.2 173.1 178.1 8.4 153.5 87 -2.5 87 -2.0 0 0.0 0 0.0 13 61
103 105 TYR Y E E A D - 0 182 -138.4 153.4 -176.5 -154.4 9.8 168.4 182 -2.3 182 -2.5 0 0.0 0 0.0 12 57
104 106 LEU L - 0 0 -108.3 -171.5 176.9 -33.5 51.1 109.0 0 0.0 0 0.0 0 0.0 0 0.0 13 64
105 107 ASN N t > T - 0 0 -48.9 123.2 174.8 -141.5 49.3 103.6 0 0.0 108 -2.3 0 0.0 0 0.0 13 56
106 108 PRO P T T 3 TS+ 0 0 -60.8 -21.3 177.8 68.9 99.1 41.5 0 0.0 0 0.0 0 0.0 0 0.0 9 47
107 109 ASN N T T 3 TS+ 0 0 -76.3 -7.9 174.0 98.9 70.2 54.5 0 0.0 109 -2.0 0 0.0 0 0.0 8 40
108 110 PHE F t < T + 0 0 -79.2 78.0 179.7 156.3 57.5 124.2 105 -2.3 0 0.0 0 0.0 0 0.0 16 44
109 111 THR T t > T - 0 0 -96.4 169.2 179.6 -92.7 61.6 124.3 107 -2.0 112 -2.3 0 0.0 0 0.0 9 32
110 112 PRO P T T 3 TS+ 0 0 -55.8 -30.6 179.9 50.8 126.7 33.9 0 0.0 0 0.0 0 0.0 0 0.0 7 24
111 113 ASP D T T 3 TS+ 0 0 -86.7 -3.3 -178.5 120.2 80.5 66.2 0 0.0 0 0.0 0 0.0 0 0.0 7 20
112 114 HIS H S h > X TS- 0 0 -64.1 139.1 -177.6 -125.6 70.9 116.6 109 -2.3 116 -2.8 0 0.0 115 -0.7 9 28
113 115 PRO P H H > 3 TS+ 0 0 -58.5 -30.8 178.3 49.3 109.4 37.4 0 0.0 117 -1.9 0 0.0 0 0.0 6 27
114 116 ARG R H H 4 3>TS+ 0 0 -78.8 -28.2 174.3 50.0 110.7 37.3 0 0.0 119 -2.3 0 0.0 0 0.0 9 32
115 117 ILE I H H 4 X5TS+ 0 0 -72.5 -41.1 177.0 48.7 112.0 23.7 112 -0.7 118 -0.8 0 0.0 0 0.0 14 33
116 118 GLN Q H H < 35TS+ 0 0 -64.0 -39.9 179.9 47.5 112.9 23.1 112 -2.8 0 0.0 0 0.0 0 0.0 9 19
117 119 ALA A T h < 35TS- 0 0 -75.7 -11.3 -179.4 -131.0 106.5 53.7 113 -1.9 0 0.0 0 0.0 0 0.0 6 20
118 120 LYS K T T <5T - 0 0 62.8 37.6 -178.8 -176.8 37.2 30.5 115 -0.8 0 0.0 0 0.0 0 0.0 7 26
119 121 THR T t > > T - 0 0 -64.7 133.4 -179.9 -134.8 39.1 116.9 0 0.0 133 -1.7 0 0.0 132 -0.7 6 30
130 132 GLU E T T 4 3 TS+ 0 0 -59.1 -37.9 179.0 56.7 103.3 33.0 0 0.0 0 0.0 0 0.0 0 0.0 9 24
131 133 THR T T T 4 3 TS+ 0 0 -63.9 -33.5 179.6 43.1 111.1 32.6 0 0.0 0 0.0 0 0.0 0 0.0 5 17
132 134 LYS K T T 4 < TS+ 0 0 -80.3 -29.3 -178.1 28.3 128.8 43.5 129 -0.7 0 0.0 0 0.0 0 0.0 6 25
133 135 HIS H S t < > TS- 0 0 -130.6 65.0 -174.9 -161.2 85.3 122.8 129 -1.7 136 -2.0 0 0.0 0 0.0 9 31
134 136 PRO P T T 3 TS- 0 0 -56.2 129.3 178.2 -0.4 74.4 105.7 0 0.0 0 0.0 0 0.0 0 0.0 7 24
135 137 GLY G T h > 3 TS+ 0 0 77.8 -6.0 -175.3 114.8 97.8 71.1 0 0.0 139 -2.5 0 0.0 0 0.0 7 27
136 138 PHE F H H > < TS+ 0 0 -65.8 -53.5 179.8 45.8 74.7 19.8 133 -2.0 140 -2.9 0 0.0 0 0.0 10 38
137 139 GLN Q H H > TS+ 0 0 -55.8 -45.6 -178.9 47.6 115.6 23.5 0 0.0 141 -2.5 0 0.0 0 0.0 10 42
138 140 ASP D H H > TS+ 0 0 -63.2 -43.3 177.2 47.6 113.7 25.2 0 0.0 142 -2.3 0 0.0 0 0.0 7 32
139 141 PHE F H H X TS+ 0 0 -60.0 -48.3 -175.1 48.3 113.2 21.8 135 -2.5 143 -2.4 0 0.0 0 0.0 9 37
140 142 ALA A H H X TS+ 0 0 -64.3 -40.1 177.6 48.9 111.4 28.5 136 -2.9 144 -2.1 0 0.0 0 0.0 8 54
141 143 GLU E H H X TS+ 0 0 -66.6 -43.9 176.8 48.7 112.0 23.1 137 -2.5 145 -1.6 0 0.0 0 0.0 9 46
142 144 GLN Q H H X TS+ 0 0 -62.3 -37.4 178.4 54.5 108.8 27.2 138 -2.3 146 -2.4 0 0.0 0 0.0 8 32
143 145 TYR Y H H X TS+ 0 0 -62.1 -42.0 176.4 57.0 102.7 22.1 139 -2.4 147 -3.0 0 0.0 0 0.0 9 49
144 146 TYR Y H H X TS+ 0 0 -52.3 -48.8 -178.5 43.6 110.7 23.2 140 -2.1 148 -2.1 0 0.0 0 0.0 11 57
145 147 TRP W H H X TS+ 0 0 -70.9 -32.6 177.4 52.5 112.0 30.5 141 -1.6 149 -2.1 0 0.0 0 0.0 8 44
146 148 ASP D H H X TS+ 0 0 -66.2 -46.0 -178.6 41.2 114.9 19.2 142 -2.4 150 -1.9 0 0.0 0 0.0 9 44
147 149 VAL V H H X TS+ 0 0 -73.9 -29.0 171.2 57.7 110.9 33.3 143 -3.0 151 -2.7 0 0.0 0 0.0 10 62
148 150 PHE F H H X TS+ 0 0 -59.0 -45.2 -179.5 50.1 106.8 21.3 144 -2.1 152 -2.5 0 0.0 0 0.0 8 59
149 151 GLY G H H X TS+ 0 0 -61.9 -43.4 176.6 46.4 111.4 23.2 145 -2.1 153 -2.0 0 0.0 0 0.0 8 52
150 152 LEU L H H X TS+ 0 0 -63.2 -42.4 -178.3 52.1 112.3 19.7 146 -1.9 154 -2.7 0 0.0 0 0.0 9 55
151 153 SER S H H X TS+ 0 0 -64.2 -38.1 177.6 53.0 106.1 27.2 147 -2.7 155 -2.6 0 0.0 0 0.0 10 67
152 154 SER S H H X TS+ 0 0 -62.5 -44.2 177.0 48.4 110.4 22.3 148 -2.5 156 -1.4 0 0.0 0 0.0 10 56
153 155 ALA A H H X > TS+ 0 0 -60.4 -44.8 178.4 50.0 111.2 18.7 149 -2.0 157 -1.7 0 0.0 156 -0.5 11 57
154 156 LEU L H H X 3 TS+ 0 0 -60.0 -41.5 179.3 55.7 106.4 25.3 150 -2.7 158 -2.4 0 0.0 0 0.0 10 75
155 157 LEU L H H X 3 TS+ 0 0 -62.6 -32.2 174.5 55.6 102.9 35.1 151 -2.6 159 -2.2 0 0.0 0 0.0 12 67
156 158 LYS K H H X < TS+ 0 0 -64.8 -39.9 176.9 49.3 108.1 23.7 152 -1.4 160 -2.4 153 -0.5 0 0.0 15 55
157 159 GLY G H H X TS+ 0 0 -64.7 -43.8 179.0 48.5 111.2 24.1 153 -1.7 161 -2.4 0 0.0 0 0.0 15 60
158 160 TYR Y H H X TS+ 0 0 -63.7 -41.5 179.0 50.7 110.9 24.6 154 -2.4 162 -1.5 0 0.0 0 0.0 12 69
159 161 ALA A H H < >TS+ 0 0 -61.0 -49.0 178.4 45.3 112.7 17.7 155 -2.2 164 -2.5 0 0.0 0 0.0 14 52
160 162 LEU L H H < >5TS+ 0 0 -60.8 -40.3 178.9 57.3 109.1 27.2 156 -2.4 163 -1.7 0 0.0 0 0.0 12 43
161 163 ALA A H H < 35TS+ 0 0 -57.6 -34.5 -178.7 50.8 106.0 33.2 157 -2.4 0 0.0 0 0.0 0 0.0 12 51
162 164 LEU L T h < 35TS- 0 0 -88.4 7.1 178.8 -102.1 123.7 72.2 158 -1.5 0 0.0 0 0.0 0 0.0 8 53
163 165 GLY G T T <5TS+ 0 0 81.9 19.3 179.8 121.1 84.2 50.0 160 -1.7 0 0.0 0 0.0 0 0.0 7 41
164 166 LYS K S t T - 0 0 -71.6 154.8 -171.5 -105.6 49.6 119.9 0 0.0 168 -2.0 0 0.0 0 0.0 8 29
166 168 GLU E T T 3 TS+ 0 0 -64.3 -20.3 179.4 54.5 116.7 48.1 0 0.0 0 0.0 0 0.0 0 0.0 12 39
167 169 ASN N T T > 3 TS+ 0 0 -92.2 9.4 -176.0 110.9 73.0 74.1 0 0.0 171 -2.3 0 0.0 0 0.0 9 35
168 170 PHE F T T 4 < TS+ 0 0 -51.6 -44.9 176.9 14.2 97.5 30.4 165 -2.0 0 0.0 0 0.0 0 0.0 10 37
169 171 PHE F T g 4 > TS+ 0 0 -96.0 -40.9 -174.6 63.4 122.6 35.4 0 0.0 172 -2.3 0 0.0 0 0.0 10 57
170 172 ALA A G G 4 > TS+ 0 0 -59.5 -28.9 177.6 67.8 89.8 39.8 0 0.0 173 -1.7 0 0.0 0 0.0 11 46
171 173 ARG R G G < 3 TS+ 0 0 -64.3 -19.1 177.0 46.4 103.7 43.5 167 -2.3 0 0.0 0 0.0 0 0.0 7 39
172 174 HIS H G G < TS+ 0 0 -100.0 2.9 -177.9 79.0 98.0 70.4 169 -2.3 287 -0.8 0 0.0 174 -0.7 9 45
173 175 PHE F g < T + 0 0 -117.1 91.7 -169.4 159.7 65.2 153.2 170 -1.7 0 0.0 0 0.0 0 0.0 12 53
174 176 LYS K t > > T - 0 0 -123.8 144.6 -179.2 -126.8 49.1 159.0 172 -0.7 178 -2.3 0 0.0 177 -1.3 10 42
175 177 PRO P T T 4 3 TS+ 0 0 -58.5 -34.3 -175.9 57.1 105.9 35.7 0 0.0 0 0.0 0 0.0 0 0.0 7 41
176 178 ASP D T T 4 3 TS+ 0 0 -74.1 -19.7 -175.3 11.1 125.9 43.1 0 0.0 0 0.0 0 0.0 0 0.0 6 38
177 179 ASP D T T 4 < TS+ 0 0 -140.0 1.9 -178.6 137.6 78.8 63.0 174 -1.3 0 0.0 0 0.0 0 0.0 12 47
178 180 THR T t < T - 0 0 -57.7 139.9 175.1 -151.8 40.6 106.1 174 -2.3 0 0.0 0 0.0 0 0.0 12 61
179 181 LEU L + 0 0 -90.2 11.4 179.8 136.7 50.7 77.0 286 -2.1 0 0.0 0 0.0 0 0.0 13 70
180 182 ALA A - 0 0 -61.6 148.2 179.1 -160.2 36.2 101.6 285 -0.6 0 0.0 0 0.0 0 0.0 11 70
181 183 SER S E E A E - 0 283 -131.3 153.3 168.6 -144.9 15.9 162.1 283 -1.2 283 -2.3 0 0.0 0 0.0 12 68
182 184 VAL V E E ADE - 103 282 -108.2 137.0 173.6 -165.0 15.7 160.3 103 -2.5 103 -2.3 0 0.0 0 0.0 12 67
183 185 VAL V E E AD - 102 0 -124.1 123.6 175.8 -158.5 8.9 172.5 281 -2.2 185 -0.9 0 0.0 0 0.0 12 62
184 186 LEU L E E AD - 101 0 -98.0 94.0 -175.1 -170.0 22.9 146.6 101 -3.0 101 -1.4 0 0.0 0 0.0 12 66
185 187 ILE I E E ADF - 100 279 -96.5 131.0 173.7 -159.9 12.7 139.3 279 -2.2 279 -1.9 183 -0.9 187 -0.5 11 57
186 188 ARG R E E ADF - 99 278 -105.4 120.0 170.8 -172.1 4.8 160.2 99 -3.1 99 -1.8 0 0.0 0 0.0 12 58
187 189 TYR Y E E A F - 0 277 -106.0 115.4 -175.3 -146.6 26.4 166.6 277 -2.3 277 -2.9 185 -0.5 0 0.0 12 55
188 190 PRO P - 0 0 -88.1 160.8 165.5 -120.9 15.1 114.7 0 0.0 0 0.0 0 0.0 0 0.0 10 48
189 191 TYR Y - 0 0 -86.4 130.5 179.1 -176.2 40.0 145.2 0 0.0 0 0.0 0 0.0 0 0.0 9 36
190 192 LEU L - 0 0 -136.0 136.8 178.7 -143.0 20.0 175.9 0 0.0 0 0.0 0 0.0 0 0.0 8 28
191 193 ASP D S S S+ 0 0 -136.9 76.3 45.9 24.2 101.7 157.9 0 0.0 0 0.0 0 0.0 0 0.0 4 21
192 194 PRO P S S S- 0 0 -104.4 148.6 178.2 -150.3 95.4 53.7 0 0.0 0 0.0 0 0.0 0 0.0 4 20
193 195 TYR Y - 0 0 -88.6 122.9 -177.4 -114.9 25.5 146.8 0 0.0 0 0.0 0 0.0 0 0.0 9 29
194 196 PRO P g > T - 0 0 -62.4 128.5 177.4 -145.6 11.2 113.7 0 0.0 197 -1.6 0 0.0 0 0.0 11 28
195 197 GLU E G G > TS+ 0 0 -61.1 -31.1 178.7 65.0 99.3 31.9 0 0.0 198 -2.1 0 0.0 0 0.0 7 28
196 198 ALA A G G 3 TS+ 0 0 -65.0 -20.9 177.6 54.5 98.1 38.1 0 0.0 0 0.0 0 0.0 0 0.0 8 26
197 199 ALA A G G < TS+ 0 0 -91.4 4.9 179.4 81.1 96.7 69.7 194 -1.6 199 -0.5 0 0.0 0 0.0 11 41
198 200 ILE I g < T - 0 0 -115.4 122.1 176.8 -162.9 64.5 163.8 195 -2.1 0 0.0 0 0.0 0 0.0 10 42
199 201 LYS K E E BG - 207 0 -97.4 162.5 -178.6 -137.1 10.8 129.8 207 -2.9 207 -3.0 197 -0.5 0 0.0 12 35
200 202 THR T E E BG - 206 0 -127.1 123.3 178.9 -141.8 10.1 166.6 0 0.0 0 0.0 0 0.0 0 0.0 8 24
201 203 ALA A e > T - 0 0 -73.2 166.6 177.4 -104.6 32.8 108.6 205 -3.1 204 -2.2 0 0.0 0 0.0 9 32
202 204 ALA A T T 3 TS+ 0 0 -61.3 -27.4 178.3 54.0 124.2 36.1 0 0.0 0 0.0 0 0.0 0 0.0 5 20
203 205 ASP D T T 3 TS- 0 0 -87.1 3.8 177.9 -104.2 124.5 66.6 0 0.0 0 0.0 0 0.0 0 0.0 4 24
204 206 GLY G S t < TS+ 0 0 93.8 -8.1 179.9 145.8 71.4 73.8 201 -2.2 0 0.0 0 0.0 0 0.0 6 22
205 207 THR T e - 0 0 -65.9 132.4 176.9 -125.2 50.4 113.0 0 0.0 201 -3.1 0 0.0 0 0.0 8 35
206 208 LYS K E E BG - 200 0 -79.7 128.7 -175.9 -172.5 38.0 132.3 0 0.0 272 -2.5 0 0.0 0 0.0 10 34
207 209 LEU L E E BGH - 199 271 -124.7 157.2 168.9 -163.1 39.6 150.0 199 -3.0 199 -2.9 0 0.0 0 0.0 13 44
208 210 SER S E E B * S+ 0 0 -102.6 -24.6 -178.7 20.0 93.4 51.1 270 -2.7 0 0.0 0 0.0 0 0.0 11 55
209 211 PHE F E E B H S- 0 270 -150.1 130.0 -174.5 -126.0 83.7 165.5 270 -1.7 270 -2.4 0 0.0 0 0.0 10 48
210 212 GLU E E E B * - 0 0 -74.3 172.7 178.7 -65.2 42.9 92.7 0 0.0 0 0.0 0 0.0 0 0.0 11 42
211 213 TRP W E E B * + 0 0 -55.9 143.6 178.9 144.3 67.2 102.2 0 0.0 0 0.0 0 0.0 0 0.0 8 44
212 214 HIS H E E B H - 0 268 -168.4 166.1 166.4 -117.9 46.8 167.3 268 -1.5 268 -2.1 0 0.0 0 0.0 9 44
213 215 GLU E - 0 0 -106.1 150.3 -179.3 -101.4 47.8 149.7 0 0.0 0 0.0 0 0.0 0 0.0 10 51
214 216 ASP D - 0 0 -78.2 148.1 172.0 -134.6 14.0 116.6 0 0.0 253 -2.9 0 0.0 216 -1.1 10 59
215 217 VAL V S S S+ 0 0 -97.0 91.6 -175.9 78.7 75.0 144.5 0 0.0 0 0.0 0 0.0 0 0.0 11 59
216 218 SER S S S S- 0 0 -176.3 168.9 166.7 -113.9 84.4 163.4 214 -1.1 254 -1.8 0 0.0 255 -0.7 14 69
217 219 LEU L S e S- 0 0 -79.6 -59.1 169.8 -15.0 105.8 27.7 284 -2.6 252 -2.4 0 0.0 0 0.0 13 74
218 220 ILE I E E AIJ - 284 251 -136.1 160.3 178.9 -135.4 68.2 159.0 284 -0.8 284 -2.5 0 0.0 0 0.0 12 73
219 221 THR T E E AIJ - 283 250 -120.3 131.8 -173.3 -164.0 10.8 167.2 250 -2.7 250 -1.5 0 0.0 221 -0.5 15 65
220 222 VAL V E E AIJ - 282 249 -123.1 101.0 -166.1 -174.3 21.4 157.9 282 -2.5 282 -1.5 0 0.0 0 0.0 13 68
221 223 LEU L E E AIJ - 281 248 -118.7 130.2 169.9 -169.0 24.4 149.7 248 -2.8 248 -2.9 219 -0.5 0 0.0 11 71
222 224 TYR Y E E AI + 280 0 -102.3 135.6 171.8 172.7 20.7 157.3 280 -1.6 280 -3.3 0 0.0 0 0.0 12 64
223 225 GLN Q E E AI - 279 0 -138.1 152.4 172.6 -104.2 33.5 172.0 0 0.0 0 0.0 0 0.0 0 0.0 13 56
224 226 SER S e - 0 0 -59.7 168.8 179.9 -86.3 52.0 102.8 278 -2.0 226 -2.3 0 0.0 0 0.0 11 45
225 227 ASN N S S S+ 0 0 -81.0 58.5 178.5 109.8 92.0 108.4 0 0.0 0 0.0 0 0.0 0 0.0 8 36
226 228 VAL V S S S- 0 0 -133.2 114.2 -178.4 -123.2 70.6 164.7 224 -2.3 0 0.0 0 0.0 0 0.0 8 36
227 229 GLN Q + 0 0 -61.3 135.5 -179.5 131.2 56.0 111.5 0 0.0 0 0.0 0 0.0 0 0.0 8 45
228 230 ASN N e + 0 0 -155.3 -29.4 -176.2 94.8 33.8 61.2 240 -0.5 271 -3.1 0 0.0 0 0.0 12 53
229 231 LEU L E E BK - 270 0 -83.0 145.6 175.3 -171.5 43.1 121.0 0 0.0 240 -2.8 0 0.0 0 0.0 11 64
230 232 GLN Q E E BKL - 269 239 -131.7 144.1 178.0 -155.1 7.3 172.6 269 -2.2 269 -2.1 0 0.0 0 0.0 13 55
231 233 VAL V E E BKL - 268 238 -118.4 136.8 176.5 -126.6 18.0 158.9 238 -2.4 238 -2.6 0 0.0 0 0.0 14 54
232 234 GLU E E E B L + 0 237 -81.8 128.6 176.7 163.5 39.4 134.9 267 -2.8 0 0.0 0 0.0 0 0.0 12 43
233 235 THR T E E B L> T - 0 236 -128.1 -173.2 177.6 -85.0 57.3 136.9 236 -1.9 236 -2.0 0 0.0 0 0.0 8 35
234 236 ALA A T T 3 TS+ 0 0 -66.2 -27.5 176.5 52.7 131.5 37.6 0 0.0 0 0.0 0 0.0 0 0.0 4 22
235 237 ALA A T T 3 TS- 0 0 -89.9 11.5 179.3 -104.5 123.1 76.5 0 0.0 0 0.0 0 0.0 0 0.0 6 23
236 238 GLY G E E BL < T - 233 0 100.0 -169.4 179.5 -15.3 68.5 120.2 233 -2.0 233 -1.9 0 0.0 0 0.0 6 30
237 239 TYR Y E E BL - 232 0 -76.3 131.3 -179.5 -171.5 66.2 124.5 0 0.0 0 0.0 0 0.0 0 0.0 10 42
238 240 GLN Q E E BL - 231 0 -123.2 145.0 -179.4 -107.7 25.0 157.4 231 -2.6 231 -2.4 0 0.0 0 0.0 13 38
239 241 ASP D E E BLa - 230 4 -76.2 132.4 173.4 -144.3 21.0 125.4 3 -2.2 5 -2.9 0 0.0 241 -0.6 13 44
240 242 ILE I e - 0 0 -91.9 119.7 179.3 -127.1 25.1 145.8 229 -2.8 228 -0.5 0 0.0 0 0.0 13 53
241 243 GLU E - 0 0 -65.3 148.1 176.0 -115.2 23.2 112.4 239 -0.6 0 0.0 0 0.0 0 0.0 10 43
242 244 ALA A + 0 0 -80.2 154.3 175.4 179.0 31.1 118.4 0 0.0 0 0.0 0 0.0 0 0.0 10 43
243 245 ASP D t > T - 0 0 -155.5 98.3 179.7 -173.0 10.0 130.8 0 0.0 246 -1.3 0 0.0 0 0.0 10 44
244 246 ASP D T T 3 TS+ 0 0 -82.0 14.2 173.4 60.7 84.4 72.2 0 0.0 0 0.0 0 0.0 0 0.0 10 41
245 247 THR T T T 3 TS+ 0 0 -107.7 -16.0 -176.6 48.7 105.1 57.1 0 0.0 0 0.0 0 0.0 0 0.0 7 39
246 248 GLY G S t < TS- 0 0 -117.5 176.8 174.8 -110.8 80.9 127.3 243 -1.3 0 0.0 0 0.0 0 0.0 11 50
247 249 TYR Y E E AB - 42 0 -109.4 127.5 176.2 -135.2 26.4 163.9 42 -1.9 42 -3.2 0 0.0 0 0.0 14 62
248 250 LEU L E E ABJ - 41 221 -82.0 124.8 -176.2 -164.7 27.9 138.3 221 -2.9 221 -2.8 0 0.0 0 0.0 12 66
249 251 ILE I E E ABJ + 40 220 -116.7 137.4 173.4 154.7 17.8 157.5 40 -3.0 40 -1.6 0 0.0 0 0.0 12 79
250 252 ASN N E E ABJ - 39 219 -151.1 162.9 175.6 -103.9 38.8 168.4 219 -1.5 219 -2.7 0 0.0 0 0.0 13 68
251 253 CYS C E E A J - 0 218 -86.3 150.9 173.7 -145.3 28.0 124.4 38 -0.5 0 0.0 0 0.0 0 0.0 19 63
252 254 GLY G h > > T - 0 0 -104.0 178.7 -174.0 -87.9 38.0 119.9 217 -2.4 256 -1.5 0 0.0 255 -0.7 16 59
253 255 SER S H H > 3 TS+ 0 0 -69.4 -16.5 175.1 64.6 121.9 44.0 214 -2.9 257 -2.2 0 0.0 0 0.0 13 52
254 256 TYR Y H H > 3 TS+ 0 0 -69.6 -39.3 176.5 47.4 104.4 22.8 216 -1.8 258 -2.6 0 0.0 0 0.0 12 62
255 257 MET M H H > < TS+ 0 0 -63.5 -40.4 178.7 52.2 110.4 24.4 252 -0.7 259 -1.9 216 -0.7 0 0.0 15 69
256 258 ALA A H H < >TS+ 0 0 -61.9 -43.7 178.6 48.0 111.0 24.3 252 -1.5 261 -2.9 0 0.0 0 0.0 14 55
257 259 HIS H H H < >5TS+ 0 0 -61.0 -49.8 -177.4 48.1 112.0 14.4 253 -2.2 260 -1.4 0 0.0 0 0.0 10 48
258 260 LEU L H H < 35TS+ 0 0 -61.7 -33.2 -176.1 40.5 118.1 38.9 254 -2.6 295 -2.9 0 0.0 0 0.0 12 52
259 261 THR T T h < >5TS- 0 0 -101.5 8.8 -178.2 -115.9 110.0 76.5 255 -1.9 262 -1.6 0 0.0 0 0.0 12 51
260 262 ASN N T T <5TS- 0 0 55.3 42.9 179.0 -54.1 76.1 25.3 257 -1.4 0 0.0 0 0.0 0 0.0 12 37
261 263 ASN N T T 3 T - 0 0 -83.1 165.0 -175.9 -104.8 50.2 118.6 172 -0.8 290 -1.3 0 0.0 0 0.0 13 51
288 290 TYR Y T T 3 TS+ 0 0 -58.6 -39.1 -179.9 35.6 120.4 29.9 0 0.0 312 -2.2 0 0.0 0 0.0 11 49
289 291 ASP D T T 3 TS+ 0 0 -97.3 5.6 179.8 130.9 85.6 70.6 0 0.0 0 0.0 0 0.0 0 0.0 7 35
290 292 SER S t < T - 0 0 -64.3 129.5 176.0 -179.4 31.9 112.4 287 -1.3 311 -2.8 0 0.0 0 0.0 10 42
291 293 VAL V B B D - 310 0 -132.3 125.6 174.9 -170.2 11.4 173.4 0 0.0 0 0.0 0 0.0 0 0.0 8 37
292 294 ILE I - 0 0 -113.8 127.8 -178.8 -122.0 29.0 167.9 309 -0.5 0 0.0 0 0.0 0 0.0 8 47
293 295 ASP D - 0 0 -72.8 126.4 -178.7 -114.1 33.2 124.5 0 0.0 0 0.0 0 0.0 0 0.0 8 37
294 296 PRO P + 0 0 -59.8 147.3 180.0 172.1 42.0 103.6 0 0.0 0 0.0 0 0.0 0 0.0 13 40
295 297 PHE F - 0 0 -145.0 176.1 178.6 -131.2 27.9 149.7 258 -2.9 0 0.0 0 0.0 0 0.0 10 36
296 298 ASP D t > T - 0 0 -141.4 105.6 179.4 -167.4 6.3 145.1 302 -2.1 299 -2.0 0 0.0 0 0.0 12 34
297 299 PRO P T T 3 TS+ 0 0 -71.9 3.1 174.5 60.6 90.5 64.7 0 0.0 0 0.0 0 0.0 0 0.0 10 36
298 300 ARG R T T 3 TS+ 0 0 -100.3 -12.3 -178.1 81.2 91.8 59.3 0 0.0 0 0.0 0 0.0 0 0.0 6 27
299 301 GLU E S t X TS- 0 0 -101.2 134.0 179.9 -130.9 80.6 147.5 296 -2.0 302 -2.2 0 0.0 0 0.0 7 20
300 302 PRO P T T 3 TS+ 0 0 -50.3 -42.0 178.4 38.3 110.2 31.7 0 0.0 0 0.0 0 0.0 0 0.0 6 15
301 303 ASN N T T 3 TS- 0 0 -89.3 0.8 -177.9 -126.5 106.5 65.9 0 0.0 0 0.0 0 0.0 0 0.0 4 17
302 304 GLY G t < T + 0 0 70.1 5.9 -177.2 142.6 61.0 60.5 299 -2.2 296 -2.1 0 0.0 0 0.0 9 24
303 305 LYS K - 0 0 -85.8 151.8 179.0 -164.8 31.5 116.8 0 0.0 0 0.0 0 0.0 0 0.0 9 25
304 306 SER S - 0 0 -129.7 156.7 178.8 -131.7 27.6 161.9 0 0.0 0 0.0 0 0.0 0 0.0 8 26
305 307 ASP D S S S+ 0 0 -93.8 26.1 176.4 106.8 75.6 84.6 0 0.0 0 0.0 0 0.0 0 0.0 4 24
306 308 ARG R - 0 0 -102.7 150.5 179.3 -126.0 67.1 139.3 0 0.0 0 0.0 0 0.0 0 0.0 7 27
307 309 GLU E - 0 0 -96.5 144.5 177.5 -95.1 33.0 133.4 0 0.0 0 0.0 0 0.0 0 0.0 6 26
308 310 PRO P - 0 0 -57.1 141.5 -177.9 -162.4 39.3 104.6 0 0.0 0 0.0 0 0.0 0 0.0 8 29
309 311 LEU L - 0 0 -131.2 124.1 179.6 -125.9 16.9 174.8 0 0.0 292 -0.5 0 0.0 0 0.0 9 37
310 312 SER S B h > D T - 291 0 -70.6 145.8 -177.3 -128.0 19.8 118.2 0 0.0 314 -2.3 0 0.0 0 0.0 11 38
311 313 TYR Y H H > TS+ 0 0 -63.4 -38.2 -179.9 54.4 106.5 26.9 290 -2.8 315 -2.9 0 0.0 0 0.0 14 50
312 314 GLY G H H > TS+ 0 0 -62.8 -42.5 176.8 46.3 110.1 24.8 288 -2.2 316 -2.4 0 0.0 0 0.0 12 42
313 315 ASP D H H > TS+ 0 0 -62.9 -48.0 177.5 49.8 113.8 19.6 0 0.0 317 -1.9 0 0.0 0 0.0 9 34
314 316 TYR Y H H X TS+ 0 0 -53.1 -51.0 -174.8 44.7 114.2 22.8 310 -2.3 318 -2.5 0 0.0 0 0.0 10 48
315 317 LEU L H H X TS+ 0 0 -66.1 -50.5 -177.0 49.5 111.0 19.8 311 -2.9 319 -2.6 0 0.0 0 0.0 12 50
316 318 GLN Q H H X TS+ 0 0 -57.9 -45.7 -179.4 39.8 118.9 19.3 312 -2.4 320 -1.5 0 0.0 0 0.0 10 42
317 319 ASN N H H X TS+ 0 0 -73.1 -36.5 179.3 54.1 113.8 25.6 313 -1.9 321 -2.4 0 0.0 0 0.0 8 32
318 320 GLY G H H X TS+ 0 0 -64.1 -41.2 -178.5 49.3 107.5 27.8 314 -2.5 322 -2.2 0 0.0 0 0.0 9 44
319 321 LEU L H H X TS+ 0 0 -68.5 -37.2 176.6 47.3 112.7 24.8 315 -2.6 323 -1.7 0 0.0 0 0.0 9 44
320 322 VAL V H H X TS+ 0 0 -66.6 -43.3 -179.1 50.5 112.3 23.1 316 -1.5 324 -2.5 0 0.0 0 0.0 8 29
321 323 SER S H H X TS+ 0 0 -62.9 -38.5 -179.8 52.0 108.1 26.7 317 -2.4 325 -2.4 0 0.0 0 0.0 8 26
322 324 LEU L H H X TS+ 0 0 -66.4 -38.1 175.1 49.5 109.9 28.4 318 -2.2 326 -2.8 0 0.0 0 0.0 10 31
323 325 ILE I H H X TS+ 0 0 -64.9 -43.9 178.4 48.7 111.7 21.6 319 -1.7 327 -2.1 0 0.0 0 0.0 10 28
324 326 ASN N H H < TS+ 0 0 -63.4 -38.6 -177.7 40.2 118.7 25.8 320 -2.5 0 0.0 0 0.0 0 0.0 8 21
325 327 LYS K H H < TS+ 0 0 -74.0 -51.9 -170.7 17.4 132.6 19.9 321 -2.4 0 0.0 0 0.0 0 0.0 6 25
326 328 ASN N H H < TS- 0 0 -111.1 2.1 175.4 -104.1 110.1 67.0 322 -2.8 0 0.0 0 0.0 0 0.0 9 32
327 329 GLY G h < T - 0 0 96.2 156.7 177.0 -56.8 43.8 85.8 323 -2.1 0 0.0 0 0.0 0 0.0 7 34
328 330 GLN Q 0 0 -70.5 122.6 178.3 999.9 999.9 128.3 0 0.0 0 0.0 0 0.0 0 0.0 6 42
329 331 THR T 0 0 -82.5 999.9 999.9 999.9 999.9 61.4 0 0.0 0 0.0 0 0.0 0 0.0 6 51
1bk0-.pdb
1BK0 B-LACTAM ANTIBIOTIC MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand B EEE GGGGSS HHHHHHHHHHHHHHHHTTSEEEEES HHHHHHHHHHHHHH HHHHHHHB TTT TT TT SSSEEE BTTTB EE Kabs/Sand
chirality ----+-----+++++-+-++++++++++++++++--++---++-+-+++++++++++++++--+++++++--+++-+++++++++------+++-+++- chirality
bends SSSSS SSSSSSSSSSSSSSSSSSS S SSSSSSSSSSSSSS SSSSSSS SSS SS SS SSSS SSS bends
turns TTTTTT TTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTT turns
5-turns >5555< 5-turns
3-turns >>><<< >33< >33< >33<>33<>33X33< >33< 3-turns
bridge-2 BBBB b DD bridge-2
bridge-1 a aaa aaa b CCC C C C bridge-1
sheets AAA AAAAA AAA AA sheets
4-turns >>>>XXXXXXXXXX<<<< >>>>XXXXXXXX<<<<>>>>X<<<<>444< >444< 4-turns
summary B eEEEeGGGGgShHHHHHHHHHHHHHHHHhTeEEEEES hHHHHHHHHHHHHHHhhHHHHHHHhtTTTtTTtTTtSSSEEE BTTTB EE summary
sequence SVSKANVPKIDVSPLFGDDQAAKMRVAQQIDAASRDTGFFYAVNHGINVQRLSQKTKEFHMSITPEEKWDLAIRAYNKEHQDQVRAGYYLSIPGKKAVES sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEE TT TTSHHHHTT TT TTTSTTHHHHHHHHHHHHHHHHHHHHHHHHHHTTS TTTTGGG TTT EEEEEEE SS GGG EE Kabs/Sand
chirality -+---+++-++-++++---+++-------+++--+++++++++++++++++++++++++++-+--++++++++-+++-+-----------+---+++--- chirality
bends SS SSSSSSSS SS SSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSSS SSSSSSS SSS SS SSS bends
turns TTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33<>33X33X33<>33< >33<>33< >33< >33< >33<>>3<<>33< >>3<< 3-turns
bridge-2 DDD EE FFF bridge-2
bridge-1 CC DDDDD GG bridge-1
sheets AAA AAAAAAA BB sheets
4-turns >>44<< >444< >>>>XXXXXXXXXXXXXXXXXXXX<<<< >444< >444< 4-turns
summary EEE tTTttTThHHHHhTtTTt tTTTtThHHHHHHHHHHHHHHHHHHHHHHHHHHhTttTTTgGGGgtTTTt EEEEEEE SS gGGGgEE summary
sequence FCYLNPNFTPDHPRIQAKTPTHEVNVWPDETKHPGFQDFAEQYYWDVFGLSSALLKGYALALGKEENFFARHFKPDDTLASVVLIRYPYLDPYPEAAIKT sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand TTS EEEEEEE SSSEEEEEE SS EEEEETTEEEE TTSEEEEE HHHHHHTTTSS EEEE S EEEEEEEE TT B TTST Kabs/Sand
chirality -+-+---+--+---+------+--+-++---+-+-------+-++---+---++++++--++----+----+-+-+--+----+---++----+--++-+ chirality
bends SSS SS SSS SS SS SSS SSSSSSSSSSS S SS SSSS bends
turns TTTT TTTT TTTT TTTTTTTTTTT TTTT TTTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< >3><3< >33< >33X3 3-turns
bridge-2 H*H**H JJJJ LLLL a JJJJ KKK IIIIII bridge-2
bridge-1 GG IIIIII KKK LLLL BBBB H*HH FFF EE D bridge-1
sheets BBBBBBB AAAAAA BBBBB BBBB AAAAA BBBB AAAAAAAA sheets
4-turns >>>><<<< 4-turns
summary eTTteEEEEEEE SSeEEEEEEeSS eEEEEETTEEEEe tTTtEEEEEhHHHHHHhTTtS eEEEEe S EEEEEEEE tTTtB tTTtT summary
sequence AADGTKLSFEWHEDVSLITVLYQSNVQNLQVETAAGYQDIEADDTGYLINCGSYMAHLTNNYYKAPIHRVKWVNAERQSLPFFVNLGYDSVIDPFDPREP sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand T S BHHHHHHHHHHHHHHHH Kabs/Sand
chirality -+--+-----+++++++++++++++-- chirality
bends S S SSSSSSSSSSSSSSSS bends
turns TT TTTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns 3< 3-turns
bridge-2 bridge-2
bridge-1 D bridge-1
sheets sheets
4-turns >>>>XXXXXXXXXX<<<< 4-turns
summary Tt S hHHHHHHHHHHHHHHHHh summary
sequence NGKSDREPLSYGDYLQNGLVSLINKNGQT sequence
310 320