Secondary structure calculation program - copyright by David Keith Smith, 1989
2hpaA.pdb
2HPA HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 342
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 A1001 LYS K 0 0 999.9 170.0 178.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 25
2 A1002 GLU E e - 0 0 -150.4 106.5 -179.2 -126.0 999.9 145.1 0 0.0 288 -2.3 0 0.0 0 0.0 6 31
3 A1003 LEU L E E AA + 287 0 -54.5 127.1 -178.9 166.1 35.5 107.3 0 0.0 0 0.0 0 0.0 0 0.0 10 47
4 A1004 LYS K E E A* + 0 0 -112.4 -40.4 -177.1 7.1 59.5 40.7 286 -3.6 0 0.0 0 0.0 0 0.0 11 51
5 A1005 PHE F E E AA - 286 0 -145.3 153.6 -180.0 -168.4 58.9 167.2 286 -1.5 286 -3.1 0 0.0 0 0.0 12 56
6 A1006 VAL V E E AAb - 285 251 -153.4 136.7 -178.7 -165.3 4.8 170.4 250 -2.3 252 -1.7 0 0.0 0 0.0 12 57
7 A1007 THR T E E AAb - 284 252 -121.9 135.2 -179.8 -170.8 4.7 163.4 284 -0.9 284 -2.2 0 0.0 0 0.0 12 64
8 A1008 LEU L E E AAb - 283 253 -128.9 116.4 177.5 -175.0 5.2 169.3 252 -1.9 254 -2.8 0 0.0 10 -0.7 12 73
9 A1009 VAL V E E AAb + 282 254 -112.3 110.1 -178.3 175.5 24.4 164.3 282 -1.3 282 -1.8 0 0.0 0 0.0 13 77
10 A1010 PHE F E E AAb - 281 255 -115.6 163.8 178.6 -117.8 30.5 142.2 254 -2.2 256 -2.0 8 -0.7 0 0.0 15 74
11 A1011 ARG R E E A b - 0 256 -97.3 142.4 179.1 -101.7 40.5 140.0 280 -2.4 279 -0.6 0 0.0 0 0.0 17 70
12 A1012 HIS H e - 0 0 -54.3 161.3 179.3 -99.3 43.1 92.4 256 -1.8 279 -1.7 0 0.0 0 0.0 17 67
13 A1013 GLY G - 0 0 -71.6 -172.1 179.9 -43.7 64.3 87.0 0 0.0 0 0.0 0 0.0 0 0.0 16 63
14 A1014 ASP D + 0 0 -54.0 151.6 -179.3 175.8 67.0 96.6 0 0.0 39 -1.4 0 0.0 0 0.0 12 61
15 A1015 ARG R B B A - 38 0 -157.3 159.8 177.4 -91.4 35.2 173.6 0 0.0 0 0.0 0 0.0 0 0.0 12 55
16 A1016 SER S - 0 0 -65.4 161.1 -180.0 -76.3 67.5 104.8 37 -2.0 0 0.0 0 0.0 0 0.0 14 50
17 A1017 PRO P - 0 0 -56.5 149.7 176.9 -145.6 31.0 100.2 0 0.0 36 -1.8 0 0.0 0 0.0 12 52
18 A1018 ILE I S S S- 0 0 -85.6 -31.9 179.1 -10.2 82.2 33.1 0 0.0 0 0.0 0 0.0 0 0.0 9 47
19 A1019 ASP D - 0 0 -148.4 179.5 179.1 -155.1 69.0 144.8 0 0.0 0 0.0 0 0.0 0 0.0 9 38
20 A1020 THR T - 0 0 -156.9 168.9 -179.2 -89.3 26.2 162.9 0 0.0 0 0.0 0 0.0 0 0.0 12 47
21 A1021 PHE F t > T - 0 0 -86.9 145.7 -179.5 -114.0 38.0 130.2 0 0.0 24 -2.0 0 0.0 0 0.0 11 45
22 A1022 PRO P T T 3 TS+ 0 0 -49.0 -26.4 -177.8 55.2 112.3 46.5 0 0.0 0 0.0 0 0.0 0 0.0 7 32
23 A1023 THR T T T 3 TS+ 0 0 -88.8 -10.6 -179.4 110.5 78.8 49.3 163 -2.0 0 0.0 0 0.0 0 0.0 7 31
24 A1024 ASP D t < T - 0 0 -71.3 112.8 179.0 -161.8 52.9 116.9 21 -2.0 0 0.0 0 0.0 0 0.0 9 42
25 A1025 PRO P S S S+ 0 0 -64.4 -18.9 179.6 86.6 77.5 47.3 0 0.0 27 -1.6 0 0.0 0 0.0 4 30
26 A1026 ILE I + 0 0 -85.4 78.4 179.1 170.3 66.3 127.7 0 0.0 0 0.0 0 0.0 0 0.0 6 40
27 A1027 LYS K g > T - 0 0 -82.5 174.7 -178.5 -78.0 52.4 109.6 25 -1.6 30 -3.1 0 0.0 0 0.0 8 35
28 A1028 GLU E G G > TS+ 0 0 -43.7 -37.5 179.6 66.4 123.9 44.0 0 0.0 31 -1.3 0 0.0 0 0.0 7 32
29 A1029 SER S G G 3 TS+ 0 0 -62.7 -16.2 -178.5 66.7 90.7 47.7 0 0.0 0 0.0 0 0.0 0 0.0 7 21
30 A1030 SER S G G < TS+ 0 0 -75.0 -26.2 179.5 75.2 88.9 37.9 27 -3.1 0 0.0 0 0.0 0 0.0 7 31
31 A1031 TRP W S g X TS- 0 0 -93.9 118.7 -179.2 -134.4 84.3 141.7 28 -1.3 34 -2.2 0 0.0 0 0.0 9 36
32 A1032 PRO P T T 3 TS+ 0 0 -42.5 -32.9 -179.1 23.2 104.0 48.6 0 0.0 0 0.0 0 0.0 0 0.0 5 25
33 A1033 GLN Q T T 3 TS- 0 0 -123.6 11.9 179.8 -119.5 111.8 77.5 0 0.0 0 0.0 0 0.0 0 0.0 5 29
34 A1034 GLY G t X T - 0 0 81.5 -167.7 -177.5 -18.6 56.6 106.2 31 -2.2 37 -0.6 0 0.0 0 0.0 10 28
35 A1035 PHE F T T 3 TS+ 0 0 -79.4 155.5 180.0 20.6 118.5 109.3 0 0.0 0 0.0 0 0.0 0 0.0 11 39
36 A1036 GLY G T T 3 TS+ 0 0 63.0 31.7 -174.8 139.8 89.9 46.4 17 -1.8 79 -0.5 0 0.0 0 0.0 10 46
37 A1037 GLN Q t < T - 0 0 -122.6 130.9 178.6 -120.7 56.2 148.7 34 -0.6 16 -2.0 0 0.0 0 0.0 12 48
38 A1038 LEU L B B A - 15 0 -62.8 127.1 -178.9 -148.6 33.5 113.2 0 0.0 0 0.0 0 0.0 0 0.0 16 47
39 A1039 THR T h > T - 0 0 -87.5 -177.9 177.9 -97.4 30.9 99.0 14 -1.4 43 -0.9 0 0.0 0 0.0 10 44
40 A1040 GLN Q H H > > TS+ 0 0 -69.6 -39.1 179.8 53.9 126.8 19.0 0 0.0 44 -2.8 0 0.0 43 -0.7 6 36
41 A1041 LEU L H H > 3 TS+ 0 0 -57.0 -49.9 179.7 50.5 105.6 23.2 0 0.0 45 -3.3 0 0.0 0 0.0 9 39
42 A1042 GLY G H H > 3 TS+ 0 0 -62.4 -22.9 177.9 53.2 109.5 44.4 0 0.0 46 -1.1 0 0.0 0 0.0 15 54
43 A1043 MET M H H X X TS+ 0 0 -75.5 -50.7 178.4 47.0 109.0 17.5 39 -0.9 47 -2.2 40 -0.7 46 -1.0 15 41
44 A1044 GLU E H H X 3 TS+ 0 0 -51.7 -45.7 -179.9 57.9 109.1 21.4 40 -2.8 48 -2.4 0 0.0 0 0.0 10 36
45 A1045 GLN Q H H X 3 TS+ 0 0 -55.0 -37.2 178.5 40.1 110.9 38.9 41 -3.3 49 -1.6 0 0.0 0 0.0 12 48
46 A1046 HIS H H H X < TS+ 0 0 -87.8 -19.2 178.1 57.2 111.0 42.9 42 -1.1 50 -2.3 43 -1.0 0 0.0 15 56
47 A1047 TYR Y H H X TS+ 0 0 -73.1 -36.3 178.8 46.4 110.1 30.3 43 -2.2 51 -1.7 0 0.0 0 0.0 14 45
48 A1048 GLU E H H X TS+ 0 0 -69.1 -45.6 179.3 53.1 110.2 22.4 44 -2.4 52 -2.1 0 0.0 0 0.0 10 44
49 A1049 LEU L H H X TS+ 0 0 -57.4 -45.3 179.7 50.0 109.4 24.4 45 -1.6 53 -2.1 0 0.0 0 0.0 11 57
50 A1050 GLY G H H X TS+ 0 0 -61.8 -40.1 -179.7 52.7 106.9 28.3 46 -2.3 54 -1.4 0 0.0 0 0.0 14 57
51 A1051 GLU E H H X TS+ 0 0 -63.5 -37.3 178.6 50.1 110.2 29.3 47 -1.7 55 -2.1 0 0.0 0 0.0 11 39
52 A1052 TYR Y H H X TS+ 0 0 -64.9 -49.4 179.7 49.2 109.1 23.8 48 -2.1 56 -3.1 0 0.0 0 0.0 9 43
53 A1053 ILE I H H X TS+ 0 0 -62.3 -28.6 179.6 56.4 108.7 39.3 49 -2.1 57 -1.4 0 0.0 0 0.0 9 60
54 A1054 ARG R H H < TS+ 0 0 -64.9 -55.8 179.5 40.9 111.8 12.6 50 -1.4 0 0.0 0 0.0 0 0.0 11 41
55 A1055 LYS K H H < > TS+ 0 0 -53.8 -59.2 -178.9 54.4 112.2 16.2 51 -2.1 58 -2.6 0 0.0 0 0.0 7 29
56 A1056 ARG R H H < 3 TS+ 0 0 -48.0 -34.6 -178.9 32.0 121.0 36.8 52 -3.1 0 0.0 0 0.0 0 0.0 7 41
57 A1057 TYR Y T h X 3 TS+ 0 0 -112.9 20.0 -179.4 130.3 76.2 79.9 53 -1.4 61 -2.1 0 0.0 0 0.0 8 41
58 A1058 ARG R T T 4 < TS+ 0 0 -43.9 -28.6 -178.8 32.1 87.7 41.5 55 -2.6 0 0.0 0 0.0 0 0.0 8 28
59 A1059 LYS K T T 4 TS+ 0 0 -100.4 -37.7 -179.7 57.2 115.3 37.4 0 0.0 0 0.0 0 0.0 0 0.0 6 26
60 A1060 PHE F T T 4 TS+ 0 0 -60.3 -57.5 178.8 34.1 114.2 17.4 0 0.0 62 -1.0 0 0.0 0 0.0 8 36
61 A1061 LEU L S t < TS+ 0 0 -101.6 90.4 179.5 165.9 70.9 144.9 57 -2.1 0 0.0 0 0.0 0 0.0 9 42
62 A1062 ASN N + 0 0 -100.1 40.3 177.2 67.7 54.9 99.0 60 -1.0 0 0.0 0 0.0 0 0.0 6 30
63 A1063 GLU E S S S- 0 0 -153.4 117.0 -178.9 -110.3 93.0 148.8 0 0.0 65 -1.7 0 0.0 0 0.0 5 32
64 A1064 SER S S S S- 0 0 -57.6 85.7 -179.1 -33.7 87.4 105.5 0 0.0 0 0.0 0 0.0 0 0.0 10 41
65 A1065 TYR Y - 0 0 64.8 127.7 177.5 -174.3 59.4 46.8 63 -1.7 0 0.0 0 0.0 0 0.0 9 47
66 A1066 LYS K t > > T - 0 0 -146.9 107.3 -178.3 -141.3 24.4 148.7 0 0.0 69 -3.4 0 0.0 70 -1.3 7 34
67 A1067 HIS H T T 4 3 TS+ 0 0 -44.5 -28.6 179.4 64.3 101.4 41.5 0 0.0 0 0.0 0 0.0 0 0.0 6 29
68 A1068 GLU E T T 4 3 TS+ 0 0 -76.3 -1.1 -179.1 34.7 111.7 62.6 0 0.0 0 0.0 0 0.0 0 0.0 7 26
69 A1069 GLN Q T e 4 < TS+ 0 0 -123.5 -22.1 -175.9 53.0 114.5 55.2 66 -3.4 251 -2.2 0 0.0 250 -2.1 11 39
70 A1070 VAL V E E > TS- 0 0 -139.5 123.7 -179.2 -128.5 71.3 176.4 75 -2.3 81 -2.6 0 0.0 80 -0.9 8 44
78 A1078 ASP D H H > 3 TS+ 0 0 -37.2 -50.6 -178.0 54.3 109.1 28.3 0 0.0 82 -3.8 0 0.0 0 0.0 8 43
79 A1079 ARG R H H > 3 TS+ 0 0 -58.5 -40.1 178.5 38.9 114.5 29.9 36 -0.5 83 -1.2 0 0.0 0 0.0 12 50
80 A1080 THR T H H > < TS+ 0 0 -81.4 -26.4 177.2 49.7 117.9 37.8 77 -0.9 84 -1.7 0 0.0 0 0.0 15 64
81 A1081 LEU L H H X TS+ 0 0 -72.7 -51.4 -179.5 44.6 114.0 18.6 77 -2.6 85 -2.6 0 0.0 0 0.0 13 52
82 A1082 MET M H H X TS+ 0 0 -62.6 -31.3 179.5 58.6 109.4 34.2 78 -3.8 86 -2.4 0 0.0 0 0.0 10 54
83 A1083 SER S H H X TS+ 0 0 -62.8 -49.9 179.9 43.6 108.5 14.0 79 -1.2 87 -2.4 0 0.0 0 0.0 15 60
84 A1084 ALA A H H X TS+ 0 0 -61.0 -47.7 -178.8 50.7 114.3 19.9 80 -1.7 88 -3.1 0 0.0 0 0.0 14 67
85 A1085 MET M H H X TS+ 0 0 -57.3 -43.5 -177.9 43.2 113.5 29.0 81 -2.6 89 -0.9 0 0.0 0 0.0 10 56
86 A1086 THR T H H X TS+ 0 0 -69.5 -39.5 178.9 53.1 113.5 33.0 82 -2.4 90 -0.6 0 0.0 0 0.0 13 56
87 A1087 ASN N H H X > TS+ 0 0 -59.9 -52.6 -179.8 49.0 108.6 18.6 83 -2.4 90 -1.6 0 0.0 91 -1.4 15 63
88 A1088 LEU L H H X 3 TS+ 0 0 -63.3 -22.6 179.9 69.0 98.5 43.1 84 -3.1 92 -2.4 0 0.0 0 0.0 11 63
89 A1089 ALA A H H < 3 TS+ 0 0 -67.2 -24.0 179.1 37.6 108.2 41.2 85 -0.9 0 0.0 0 0.0 0 0.0 12 44
90 A1090 ALA A H H < < TS+ 0 0 -95.5 -29.6 179.7 50.4 116.8 42.6 87 -1.6 0 0.0 86 -0.6 0 0.0 13 43
91 A1091 LEU L H H < TS+ 0 0 -77.4 -38.9 -178.5 31.8 119.5 31.4 87 -1.4 0 0.0 0 0.0 0 0.0 12 54
92 A1092 PHE F S h < TS+ 0 0 -124.5 68.4 179.7 174.6 71.1 119.6 88 -2.4 0 0.0 0 0.0 0 0.0 10 53
93 A1093 PRO P - 0 0 -71.4 144.1 -179.7 -92.3 48.2 115.7 0 0.0 0 0.0 0 0.0 0 0.0 10 40
94 A1094 PRO P - 0 0 -61.0 118.9 179.9 -166.9 47.1 111.9 0 0.0 0 0.0 0 0.0 0 0.0 12 30
95 A1095 GLU E g > T - 0 0 -111.7 122.0 179.9 -50.9 49.5 160.9 0 0.0 98 -2.0 0 0.0 0 0.0 7 29
96 A1096 GLY G G G > TS+ 0 0 56.1 -121.0 -179.8 14.9 136.0 110.0 0 0.0 99 -2.3 0 0.0 0 0.0 5 20
97 A1097 VAL V G G 3 TS+ 0 0 -56.5 -22.0 179.7 73.7 118.3 45.7 0 0.0 0 0.0 0 0.0 0 0.0 6 20
98 A1098 SER S G G < TS+ 0 0 -64.1 -24.6 -179.5 93.0 75.2 42.6 95 -2.0 100 -1.0 0 0.0 0 0.0 8 25
99 A1099 ILE I g < T + 0 0 -78.4 102.6 179.5 162.5 40.7 128.1 96 -2.3 0 0.0 0 0.0 0 0.0 11 22
100 A1100 TRP W S S S+ 0 0 -88.1 -26.1 -179.5 39.4 76.5 42.9 98 -1.0 0 0.0 0 0.0 0 0.0 7 19
101 A1101 ASN N t > T - 0 0 -128.4 114.7 -179.9 -166.5 67.1 170.9 0 0.0 104 -0.7 0 0.0 0 0.0 7 15
102 A1102 PRO P T T 3 TS+ 0 0 -75.2 -17.4 180.0 52.0 90.3 51.2 0 0.0 0 0.0 0 0.0 0 0.0 6 15
103 A1103 ILE I T T 3 TS+ 0 0 -99.9 0.2 -179.9 48.0 112.2 65.1 0 0.0 0 0.0 0 0.0 0 0.0 4 14
104 A1104 LEU L S t < TS- 0 0 -141.8 100.9 179.8 -155.5 71.6 152.4 101 -0.7 106 -2.2 0 0.0 0 0.0 5 18
105 A1105 LEU L + 0 0 -80.9 75.9 -179.0 102.3 60.4 119.4 0 0.0 0 0.0 0 0.0 0 0.0 9 26
106 A1106 TRP W - 0 0 -153.2 146.7 178.7 -167.0 47.6 169.0 104 -2.2 0 0.0 0 0.0 0 0.0 9 31
107 A1107 GLN Q - 0 0 -139.0 138.8 179.9 -103.0 34.1 174.0 0 0.0 0 0.0 0 0.0 0 0.0 11 32
108 A1108 PRO P - 0 0 -67.4 126.5 178.9 -178.7 36.8 119.4 0 0.0 0 0.0 0 0.0 0 0.0 4 35
109 A1109 ILE I - 0 0 -126.2 126.3 -178.8 -116.7 28.9 175.7 0 0.0 0 0.0 0 0.0 0 0.0 7 44
110 A1110 PRO P - 0 0 -71.9 134.4 176.7 -160.5 19.3 118.4 0 0.0 112 -0.5 0 0.0 0 0.0 5 38
111 A1111 VAL V - 0 0 -113.5 117.7 -179.6 -148.4 14.2 162.0 0 0.0 0 0.0 0 0.0 0 0.0 11 45
112 A1112 HIS H B B b + 73 0 -87.5 145.0 178.2 164.2 24.7 125.9 72 -2.4 74 -3.1 110 -0.5 0 0.0 7 37
113 A1113 THR T - 0 0 -149.6 176.0 -176.8 -152.4 22.2 154.9 0 0.0 0 0.0 0 0.0 0 0.0 8 36
114 A1114 VAL V - 0 0 -150.0 155.0 179.9 -69.6 46.5 160.4 0 0.0 76 -0.7 0 0.0 0 0.0 9 26
115 A1115 PRO P g > T - 0 0 -54.7 132.9 180.0 -131.7 37.2 104.9 0 0.0 118 -1.9 0 0.0 0 0.0 8 23
116 A1116 LEU L G G > TS+ 0 0 -49.9 -50.1 178.9 56.1 111.5 21.6 0 0.0 119 -2.3 0 0.0 0 0.0 9 29
117 A1117 SER S G G 3 TS+ 0 0 -54.5 -20.5 -178.4 38.8 116.5 43.5 0 0.0 0 0.0 0 0.0 0 0.0 4 20
118 A1118 GLU E G G < TS+ 0 0 -120.0 21.1 -179.6 126.5 81.2 86.8 115 -1.9 120 -0.8 0 0.0 0 0.0 6 23
119 A1119 ASP D g < T + 0 0 -85.6 110.5 179.1 171.3 24.8 136.8 116 -2.3 0 0.0 0 0.0 0 0.0 10 38
120 A1120 GLN Q S S S+ 0 0 -109.4 45.6 -178.3 31.6 72.8 103.1 118 -0.8 0 0.0 0 0.0 0 0.0 7 46
121 A1121 LEU L S S S+ 0 0 -154.8 -63.3 -176.1 22.9 120.7 69.4 0 0.0 0 0.0 0 0.0 0 0.0 7 59
122 A1122 LEU L S S S+ 0 0 -94.1 -32.2 -178.5 81.5 95.4 40.1 0 0.0 124 -2.1 0 0.0 0 0.0 12 60
123 A1123 TYR Y S S S- 0 0 -78.4 66.0 179.4 -149.8 81.8 115.6 0 0.0 0 0.0 0 0.0 0 0.0 13 49
124 A1124 LEU L + 0 0 -83.8 155.3 -0.2 51.5 65.3 117.8 122 -2.1 0 0.0 0 0.0 0 0.0 11 58
125 A1125 PRO P S S S- 0 0 -83.7 144.6 180.0 -138.7 78.5 56.3 0 0.0 127 -0.5 0 0.0 0 0.0 8 56
126 A1126 PHE F - 0 0 -71.2 116.2 -177.5 -175.3 20.5 122.7 0 0.0 0 0.0 0 0.0 0 0.0 9 51
127 A1127 ARG R + 0 0 -88.9 -21.5 -179.9 72.3 69.0 43.6 125 -0.5 0 0.0 0 0.0 0 0.0 7 40
128 A1128 ASN N S S S+ 0 0 -84.1 29.7 178.7 103.1 73.9 89.5 0 0.0 0 0.0 0 0.0 0 0.0 4 30
129 A1129 CYS C h > T - 0 0 -114.6 108.7 -179.2 -167.6 53.3 158.5 0 0.0 133 -1.6 0 0.0 0 0.0 11 39
130 A1130 PRO P H H > TS+ 0 0 -59.6 -54.7 -179.9 53.4 85.0 21.8 0 0.0 134 -2.4 0 0.0 0 0.0 10 28
131 A1131 ARG R H H > TS+ 0 0 -51.5 -37.9 -178.8 50.8 110.4 32.1 340 -2.9 135 -2.9 0 0.0 0 0.0 10 35
132 A1132 PHE F H H > TS+ 0 0 -68.6 -42.7 -179.3 51.1 106.3 26.8 0 0.0 136 -2.4 0 0.0 0 0.0 11 45
133 A1133 GLN Q H H X TS+ 0 0 -62.4 -28.0 178.8 51.5 112.2 28.0 129 -1.6 137 -2.0 0 0.0 0 0.0 9 38
134 A1134 GLU E H H X TS+ 0 0 -70.7 -50.6 179.2 52.2 105.6 13.7 130 -2.4 138 -2.5 0 0.0 0 0.0 8 34
135 A1135 LEU L H H X TS+ 0 0 -54.2 -35.9 178.2 51.9 109.1 32.3 131 -2.9 139 -2.8 0 0.0 0 0.0 11 42
136 A1136 GLU E H H X TS+ 0 0 -64.1 -54.7 179.8 51.4 107.1 13.9 132 -2.4 140 -2.7 0 0.0 0 0.0 10 45
137 A1137 SER S H H X TS+ 0 0 -48.9 -47.9 177.8 47.0 112.5 25.4 133 -2.0 141 -1.6 0 0.0 0 0.0 8 35
138 A1138 GLU E H H X > TS+ 0 0 -58.9 -55.0 -178.9 55.6 108.0 8.1 134 -2.5 142 -1.1 0 0.0 141 -0.9 9 29
139 A1139 THR T H H < > TS+ 0 0 -44.4 -44.9 179.7 55.5 103.7 31.2 135 -2.8 142 -1.3 0 0.0 0 0.0 12 38
140 A1140 LEU L H H < 3 TS+ 0 0 -55.6 -45.9 179.9 43.0 111.4 22.3 136 -2.7 0 0.0 0 0.0 0 0.0 9 39
141 A1141 LYS K H H < < TS+ 0 0 -78.3 -7.6 -179.6 113.9 91.4 58.3 137 -1.6 0 0.0 138 -0.9 0 0.0 8 27
142 A1142 SER S h X < T - 0 0 -70.1 138.9 -179.9 -138.4 67.0 116.4 139 -1.3 146 -2.7 138 -1.1 0 0.0 9 27
143 A1143 GLU E H H > TS+ 0 0 -59.8 -47.4 -180.0 57.9 102.4 23.3 0 0.0 147 -3.6 0 0.0 0 0.0 6 22
144 A1144 GLU E H H > TS+ 0 0 -49.8 -47.5 178.8 41.9 111.6 26.7 0 0.0 148 -1.6 0 0.0 0 0.0 8 27
145 A1145 PHE F H H > TS+ 0 0 -66.1 -46.3 -179.4 50.7 114.7 21.4 0 0.0 149 -2.4 0 0.0 0 0.0 13 38
146 A1146 GLN Q H H X TS+ 0 0 -59.8 -35.0 -179.5 57.9 105.8 28.7 142 -2.7 150 -2.2 0 0.0 0 0.0 10 31
147 A1147 LYS K H H < TS+ 0 0 -61.2 -47.5 -179.5 41.3 110.1 22.8 143 -3.6 0 0.0 0 0.0 0 0.0 8 23
148 A1148 ARG R H H < TS+ 0 0 -69.9 -37.3 -178.9 48.9 117.5 29.4 144 -1.6 0 0.0 0 0.0 0 0.0 8 37
149 A1149 LEU L H H X > TS+ 0 0 -75.7 -23.4 -177.8 77.3 94.1 41.5 145 -2.4 152 -1.5 0 0.0 153 -0.8 10 40
150 A1150 HIS H G h < > TS+ 0 0 -53.4 -52.0 -180.0 61.9 81.9 26.9 146 -2.2 153 -1.3 0 0.0 0 0.0 7 26
151 A1151 PRO P G T 4 3 TS+ 0 0 -51.6 -14.6 -177.6 46.9 108.3 53.9 0 0.0 0 0.0 0 0.0 0 0.0 7 26
152 A1152 TYR Y G h > X TS+ 0 0 -105.2 -18.8 -178.6 107.0 74.6 49.5 149 -1.5 156 -2.5 0 0.0 155 -1.1 7 34
153 A1153 LYS K H H X < TS+ 0 0 -28.5 -48.9 179.7 43.0 87.3 42.9 150 -1.3 157 -2.2 149 -0.8 0 0.0 8 29
154 A1154 ASP D H H > 3 TS+ 0 0 -69.2 -46.8 179.3 48.4 113.9 27.9 0 0.0 158 -2.0 0 0.0 0 0.0 7 26
155 A1155 PHE F H H > < TS+ 0 0 -58.0 -52.7 178.2 51.6 111.8 17.9 152 -1.1 159 -3.2 0 0.0 0 0.0 7 40
156 A1156 ILE I H H X TS+ 0 0 -49.5 -54.7 179.3 48.9 109.4 18.3 152 -2.5 160 -2.2 0 0.0 0 0.0 9 45
157 A1157 ALA A H H X TS+ 0 0 -54.8 -39.3 -179.9 44.9 115.3 31.7 153 -2.2 161 -0.7 0 0.0 0 0.0 10 29
158 A1158 THR T H H X > TS+ 0 0 -71.2 -43.9 179.8 58.4 106.9 28.1 154 -2.0 162 -1.2 0 0.0 161 -0.7 8 30
159 A1159 LEU L H H X > TS+ 0 0 -51.1 -47.6 178.9 61.9 98.6 24.9 155 -3.2 163 -3.7 0 0.0 162 -0.7 9 51
160 A1160 GLY G H H X 3 TS+ 0 0 -49.8 -41.2 178.9 49.6 101.7 35.1 156 -2.2 164 -1.8 0 0.0 0 0.0 11 38
161 A1161 LYS K H H < < TS+ 0 0 -69.0 -31.8 -178.3 38.9 119.8 34.5 158 -0.7 0 0.0 157 -0.7 0 0.0 9 27
162 A1162 LEU L H H < < TS+ 0 0 -82.9 -47.1 -178.8 42.0 119.8 26.8 158 -1.2 0 0.0 159 -0.7 0 0.0 8 35
163 A1163 SER S H H < TS- 0 0 -71.2 -35.9 178.4 -127.5 102.3 36.8 159 -3.7 23 -2.0 0 0.0 0 0.0 11 45
164 A1164 GLY G S h < TS+ 0 0 107.6 -20.0 -179.8 97.6 77.5 83.5 160 -1.8 0 0.0 0 0.0 0 0.0 10 35
165 A1165 LEU L - 0 0 -109.5 131.2 179.6 -159.2 55.7 153.8 0 0.0 0 0.0 0 0.0 0 0.0 8 31
166 A1166 HIS H + 0 0 -105.7 141.0 -178.8 106.6 41.8 148.6 0 0.0 0 0.0 0 0.0 0 0.0 7 29
167 A1167 GLY G - 0 0 145.2 103.8 -180.0 -139.8 56.4 88.6 0 0.0 0 0.0 0 0.0 0 0.0 7 34
168 A1168 GLN Q + 0 0 -59.4 2.3 178.3 128.7 63.3 67.4 0 0.0 170 -0.5 0 0.0 0 0.0 8 45
169 A1169 ASP D h > > T - 0 0 -63.8 115.3 -178.9 -152.8 53.0 122.9 0 0.0 173 -2.2 0 0.0 172 -0.6 6 47
170 A1170 LEU L H H > 3 TS+ 0 0 -64.3 -23.2 -179.6 60.8 93.5 42.0 168 -0.5 174 -2.6 0 0.0 0 0.0 10 50
171 A1171 PHE F H H > 3 TS+ 0 0 -71.9 -32.7 177.9 47.5 106.2 29.3 0 0.0 175 -2.6 0 0.0 0 0.0 10 48
172 A1172 GLY G H H > <>TS+ 0 0 -66.8 -57.8 -179.9 49.1 111.3 6.0 169 -0.6 176 -3.0 0 0.0 177 -0.5 10 40
173 A1173 ILE I H H X >TS+ 0 0 -46.9 -43.0 -179.0 43.3 118.2 32.1 169 -2.2 178 -2.9 0 0.0 177 -1.0 14 56
174 A1174 TRP W H H < >TS+ 0 0 -69.3 -65.9 -177.9 30.9 122.5 8.3 170 -2.6 179 -3.0 0 0.0 0 0.0 14 54
175 A1175 SER S H H < 5TS+ 0 0 -65.0 -41.7 -177.2 40.8 126.7 25.9 171 -2.6 0 0.0 0 0.0 0 0.0 12 50
176 A1176 LYS K H H < 5TS+ 0 0 -88.3 -11.9 178.0 4.9 134.3 57.1 172 -3.0 0 0.0 0 0.0 0 0.0 12 48
177 A1177 VAL V T h X TS+ 0 0 -61.3 -45.0 -179.8 47.4 112.3 22.9 0 0.0 184 -1.7 0 0.0 0 0.0 15 57
181 A1181 LEU L H H X TS+ 0 0 -63.0 -38.5 179.6 50.8 112.6 20.9 177 -1.7 185 -2.5 0 0.0 0 0.0 10 57
182 A1182 TYR Y H H X TS+ 0 0 -62.6 -54.0 180.0 48.0 109.4 15.1 178 -2.7 186 -3.0 0 0.0 0 0.0 8 53
183 A1183 CYS C H H X TS+ 0 0 -55.8 -34.5 -179.8 50.8 113.1 35.5 179 -2.9 187 -1.6 0 0.0 0 0.0 11 54
184 A1184 GLU E H H < >TS+ 0 0 -71.4 -45.0 179.1 48.4 109.3 24.1 180 -1.7 189 -2.1 0 0.0 0 0.0 13 48
185 A1185 SER S H H < >5TS+ 0 0 -61.6 -46.1 -179.8 56.9 107.2 14.1 181 -2.5 188 -3.1 0 0.0 0 0.0 10 36
186 A1186 VAL V H H < 35TS+ 0 0 -52.0 -41.7 -179.0 45.8 110.1 24.2 182 -3.0 0 0.0 0 0.0 0 0.0 7 32
187 A1187 HIS H T h < 35TS- 0 0 -91.9 25.9 178.8 -107.6 120.6 80.8 183 -1.6 0 0.0 0 0.0 0 0.0 6 33
188 A1188 ASN N T T <5T + 0 0 52.5 50.2 176.8 156.2 65.2 18.7 185 -3.1 0 0.0 0 0.0 0 0.0 6 22
189 A1189 PHE F t T - 0 0 -66.8 155.7 179.1 -105.5 42.3 110.8 0 0.0 195 -1.5 0 0.0 0 0.0 6 36
193 A1193 SER S T T 3 TS+ 0 0 -45.7 -44.8 -178.1 54.5 119.8 30.5 0 0.0 0 0.0 0 0.0 0 0.0 5 24
194 A1194 TRP W T T 3 TS+ 0 0 -66.1 -26.5 -178.4 86.0 84.5 40.4 0 0.0 196 -2.9 0 0.0 0 0.0 7 33
195 A1195 ALA A t < T + 0 0 -75.4 66.2 -179.2 158.4 66.0 110.2 192 -1.5 0 0.0 0 0.0 0 0.0 9 44
196 A1196 THR T h > T - 0 0 -84.9 174.0 179.9 -93.6 58.4 108.8 194 -2.9 200 -2.8 0 0.0 0 0.0 7 27
197 A1197 GLU E H H > TS+ 0 0 -52.5 -50.0 178.0 48.0 127.9 26.3 0 0.0 201 -3.2 0 0.0 0 0.0 6 24
198 A1198 ASP D H H > TS+ 0 0 -56.3 -48.5 -179.3 51.0 112.0 16.1 0 0.0 202 -2.8 0 0.0 0 0.0 6 23
199 A1199 THR T H H > TS+ 0 0 -55.3 -46.4 178.7 47.1 111.5 25.4 0 0.0 203 -2.9 0 0.0 0 0.0 9 39
200 A1200 MET M H H X TS+ 0 0 -61.1 -49.7 178.9 51.5 111.0 17.6 196 -2.8 204 -3.2 0 0.0 0 0.0 10 41
201 A1201 THR T H H X TS+ 0 0 -53.8 -44.4 179.8 44.5 113.7 27.6 197 -3.2 205 -2.0 0 0.0 0 0.0 8 31
202 A1202 LYS K H H X TS+ 0 0 -66.6 -43.3 -179.5 51.0 113.2 24.0 198 -2.8 206 -2.3 0 0.0 0 0.0 8 41
203 A1203 LEU L H H X TS+ 0 0 -62.7 -38.5 178.8 50.7 109.4 25.9 199 -2.9 207 -2.5 0 0.0 0 0.0 12 56
204 A1204 ARG R H H X TS+ 0 0 -64.9 -43.8 -180.0 51.2 109.1 22.2 200 -3.2 208 -2.7 0 0.0 0 0.0 10 45
205 A1205 GLU E H H X TS+ 0 0 -61.5 -40.0 178.0 48.8 110.5 27.7 201 -2.0 209 -2.7 0 0.0 0 0.0 8 46
206 A1206 LEU L H H X TS+ 0 0 -66.2 -40.9 178.8 49.1 112.1 22.6 202 -2.3 210 -2.6 0 0.0 0 0.0 12 51
207 A1207 SER S H H X TS+ 0 0 -64.7 -37.5 -179.8 48.4 112.0 28.6 203 -2.5 211 -2.1 0 0.0 0 0.0 14 50
208 A1208 GLU E H H X TS+ 0 0 -70.4 -37.6 -179.7 50.2 111.2 24.6 204 -2.7 212 -2.1 0 0.0 0 0.0 11 46
209 A1209 LEU L H H X TS+ 0 0 -66.5 -37.5 -179.3 55.3 107.8 21.2 205 -2.7 213 -3.3 0 0.0 0 0.0 11 55
210 A1210 SER S H H X TS+ 0 0 -58.9 -50.5 180.0 47.2 107.4 23.7 206 -2.6 214 -1.8 0 0.0 0 0.0 11 58
211 A1211 LEU L H H X TS+ 0 0 -57.8 -47.4 179.1 46.8 115.3 20.3 207 -2.1 215 -1.6 0 0.0 0 0.0 12 58
212 A1212 LEU L H H X TS+ 0 0 -60.5 -48.5 179.1 50.4 110.9 27.4 208 -2.1 216 -2.6 0 0.0 0 0.0 10 60
213 A1213 SER S H H < TS+ 0 0 -63.5 -25.2 178.5 58.5 106.8 38.2 209 -3.3 0 0.0 0 0.0 0 0.0 13 59
214 A1214 LEU L H H < TS+ 0 0 -68.6 -45.6 -176.7 18.1 123.6 21.2 210 -1.8 0 0.0 0 0.0 0 0.0 7 67
215 A1215 TYR Y H H < TS- 0 0 -107.4 -5.0 -179.2 -7.1 130.4 61.8 211 -1.6 0 0.0 0 0.0 0 0.0 12 63
216 A1216 GLY G S h < TS+ 0 0 -157.6 -149.4 -177.4 99.5 70.5 135.6 212 -2.6 0 0.0 0 0.0 0 0.0 12 54
217 A1217 ILE I S S S+ 0 0 53.9 20.9 177.2 42.9 103.8 50.7 0 0.0 0 0.0 0 0.0 0 0.0 10 42
218 A1218 HIS H S S S- 0 0 171.3 112.0 179.1 -16.6 133.7 118.1 0 0.0 0 0.0 0 0.0 0 0.0 11 39
219 A1219 LYS K S h > > TS+ 0 0 53.0 36.0 -179.9 166.4 77.4 34.3 0 0.0 223 -1.9 0 0.0 222 -0.6 9 37
220 A1220 GLN Q H H > 3 T + 0 0 -47.0 -54.3 -180.0 56.7 64.3 29.1 0 0.0 224 -3.0 0 0.0 0 0.0 9 50
221 A1221 LYS K H H > 3 TS+ 0 0 -49.3 -43.6 179.9 46.2 109.7 31.0 0 0.0 225 -1.6 0 0.0 0 0.0 10 46
222 A1222 GLU E H H > < TS+ 0 0 -66.8 -50.5 178.0 48.2 112.7 19.4 219 -0.6 226 -1.0 0 0.0 0 0.0 8 52
223 A1223 LYS K H H < > TS+ 0 0 -54.5 -40.1 -179.3 56.7 109.4 25.8 219 -1.9 226 -0.8 0 0.0 0 0.0 12 63
224 A1224 SER S H H < >>TS+ 0 0 -60.3 -38.5 179.0 53.6 102.0 28.1 220 -3.0 229 -3.2 0 0.0 227 -1.1 16 65
225 A1225 ARG R H H < 35TS+ 0 0 -69.4 -22.1 -179.3 43.7 113.8 46.1 221 -1.6 0 0.0 0 0.0 0 0.0 15 56
226 A1226 LEU L T h < <5TS+ 0 0 -103.3 1.1 179.8 17.9 130.2 68.3 222 -1.0 0 0.0 223 -0.8 0 0.0 15 60
227 A1227 GLN Q T T X5TS+ 0 0 -132.3 -111.7 -179.2 12.7 129.7 87.0 224 -1.1 230 -3.0 0 0.0 0 0.0 15 66
228 A1228 GLY G T h > >5TS+ 0 0 -45.2 -31.0 -179.0 76.1 112.3 41.4 0 0.0 232 -2.6 0 0.0 231 -1.4 15 62
229 A1229 GLY G H H > 3 < TS+ 0 0 -64.3 -38.7 178.7 38.4 109.3 32.9 227 -3.0 234 -1.2 0 0.0 0 0.0 13 56
231 A1231 LEU L H H > < TS+ 0 0 -76.7 -48.5 179.3 56.9 112.4 22.6 228 -1.4 235 -2.9 0 0.0 0 0.0 11 63
232 A1232 VAL V H H X TS+ 0 0 -46.5 -47.6 179.0 47.2 109.3 25.0 228 -2.6 236 -3.0 0 0.0 0 0.0 13 66
233 A1233 ASN N H H X TS+ 0 0 -61.0 -44.7 178.1 51.3 111.2 27.8 229 -2.6 237 -2.1 0 0.0 0 0.0 9 48
234 A1234 GLU E H H X TS+ 0 0 -55.2 -58.7 -179.7 43.5 113.8 7.8 230 -1.2 238 -2.0 0 0.0 0 0.0 8 55
235 A1235 ILE I H H X TS+ 0 0 -55.6 -50.0 178.4 51.8 111.6 29.2 231 -2.9 239 -2.4 0 0.0 0 0.0 9 63
236 A1236 LEU L H H X TS+ 0 0 -54.6 -45.3 179.9 52.5 109.4 23.0 232 -3.0 240 -3.0 0 0.0 0 0.0 9 58
237 A1237 ASN N H H X TS+ 0 0 -59.8 -42.8 177.9 50.9 106.6 28.5 233 -2.1 241 -2.5 0 0.0 0 0.0 8 43
238 A1238 HIS H H H X TS+ 0 0 -60.5 -40.2 -179.6 50.7 111.5 17.1 234 -2.0 242 -2.6 0 0.0 0 0.0 8 48
239 A1239 MET M H H X TS+ 0 0 -60.2 -54.1 179.3 48.3 109.1 16.7 235 -2.4 243 -0.8 0 0.0 0 0.0 10 52
240 A1240 LYS K H H X > TS+ 0 0 -53.9 -48.8 178.2 46.4 114.0 27.0 236 -3.0 244 -1.0 0 0.0 243 -0.9 8 45
241 A1241 ARG R H H X > TS+ 0 0 -62.5 -39.4 178.7 59.6 105.1 26.1 237 -2.5 245 -3.2 0 0.0 244 -0.7 9 35
242 A1242 ALA A H H < 3 TS+ 0 0 -59.2 -17.1 -179.2 50.9 107.8 42.2 238 -2.6 0 0.0 0 0.0 0 0.0 13 42
243 A1243 THR T H H < < TS+ 0 0 -91.8 -27.0 179.8 33.9 117.3 42.2 240 -0.9 0 0.0 239 -0.8 0 0.0 8 37
244 A1244 GLN Q H H < < TS+ 0 0 -100.2 -29.1 -179.0 52.6 114.9 41.4 240 -1.0 0 0.0 241 -0.7 0 0.0 6 24
245 A1245 ILE I h < > T - 0 0 -116.3 117.0 179.5 -150.2 69.2 157.6 241 -3.2 248 -0.5 0 0.0 0 0.0 7 20
246 A1246 PRO P T T 3 TS+ 0 0 -73.3 163.8 -179.8 41.8 85.4 114.9 0 0.0 0 0.0 0 0.0 0 0.0 6 25
247 A1247 SER S T T 3 TS+ 0 0 67.3 26.7 177.0 143.2 85.7 34.8 0 0.0 0 0.0 0 0.0 0 0.0 6 26
248 A1248 TYR Y t < T - 0 0 -86.2 175.9 178.9 -65.6 65.7 108.1 245 -0.5 0 0.0 0 0.0 0 0.0 9 32
249 A1249 LYS K - 0 0 -63.1 136.9 177.2 -160.4 39.4 116.8 0 0.0 0 0.0 0 0.0 0 0.0 11 44
250 A1250 LYS K S e S+ 0 0 -84.5 -40.4 -179.2 21.4 77.7 31.9 69 -2.1 6 -2.3 0 0.0 0 0.0 12 52
251 A1251 LEU L E E Abc - 6 70 -136.4 137.2 179.1 -173.6 57.9 171.6 69 -2.2 71 -1.2 0 0.0 0 0.0 11 65
252 A1252 ILE I E E Abc - 7 71 -127.5 122.1 -179.1 -157.5 15.5 175.4 6 -1.7 8 -1.9 0 0.0 0 0.0 12 63
253 A1253 MET M E E Abc - 8 72 -107.0 137.4 -178.9 -164.0 4.5 155.3 71 -3.0 73 -2.2 0 0.0 255 -0.5 12 70
254 A1254 TYR Y E E Abc - 9 73 -124.1 100.4 178.7 -160.4 4.9 158.7 8 -2.8 10 -2.2 0 0.0 0 0.0 12 72
255 A1255 SER S E E Abc + 10 74 -80.0 128.2 -179.1 125.6 39.9 136.0 73 -2.6 75 -0.5 253 -0.5 0 0.0 16 73
256 A1256 ALA A E E Ab - 11 0 -155.3 -149.6 -175.5 -66.4 49.6 137.9 10 -2.0 12 -1.8 0 0.0 0 0.0 15 68
257 A1257 HIS H h > > T - 0 0 -120.7 170.7 179.3 -102.5 40.8 134.8 0 0.0 261 -1.8 0 0.0 260 -1.4 13 64
258 A1258 ASP D H H > 3 TS+ 0 0 -63.3 -24.4 178.7 55.1 121.9 46.3 0 0.0 262 -1.9 0 0.0 0 0.0 13 65
259 A1259 THR T H H > 3 TS+ 0 0 -81.2 -16.9 179.6 54.5 106.0 50.6 0 0.0 263 -1.4 0 0.0 0 0.0 11 66
260 A1260 THR T H H > < TS+ 0 0 -79.5 -48.7 178.1 41.1 111.9 25.7 257 -1.4 264 -2.2 0 0.0 0 0.0 15 71
261 A1261 VAL V H H X > TS+ 0 0 -60.8 -62.4 177.7 43.6 120.5 4.6 257 -1.8 265 -3.0 0 0.0 264 -0.5 15 67
262 A1262 SER S H H X 3 TS+ 0 0 -48.8 -46.0 -179.0 52.6 113.7 24.2 258 -1.9 266 -3.1 0 0.0 0 0.0 12 66
263 A1263 GLY G H H X 3 TS+ 0 0 -60.3 -39.5 -179.9 45.3 112.0 27.5 259 -1.4 267 -1.5 0 0.0 0 0.0 14 69
264 A1264 LEU L H H X < TS+ 0 0 -68.0 -51.3 -178.7 47.3 113.9 18.0 260 -2.2 268 -1.5 261 -0.5 0 0.0 13 72
265 A1265 GLN Q H H X >TS+ 0 0 -60.8 -36.9 179.3 56.0 108.3 25.1 261 -3.0 270 -2.4 0 0.0 269 -1.0 11 74
266 A1266 MET M H H < 5TS+ 0 0 -63.0 -38.0 179.9 48.2 108.3 26.1 262 -3.1 0 0.0 0 0.0 0 0.0 13 60
267 A1267 ALA A H H < 5TS+ 0 0 -72.2 -26.4 179.7 45.4 114.3 39.1 263 -1.5 0 0.0 0 0.0 0 0.0 15 64
268 A1268 LEU L H H < 5TS- 0 0 -90.0 -6.3 -178.7 -125.4 111.2 60.7 264 -1.5 0 0.0 0 0.0 0 0.0 10 65
269 A1269 ASP D T h < 5TS+ 0 0 60.5 42.9 179.2 110.0 83.1 24.9 265 -1.0 0 0.0 0 0.0 0 0.0 8 55
270 A1270 VAL V t T - 0 0 -59.8 158.7 179.2 -72.6 38.6 100.2 0 0.0 280 -2.3 0 0.0 0 0.0 8 52
278 A1278 TYR Y T T 3 TS+ 0 0 -50.5 138.7 179.2 10.4 122.3 104.0 0 0.0 0 0.0 0 0.0 0 0.0 11 59
279 A1279 ALA A T T 3 TS+ 0 0 65.7 6.6 178.7 157.9 87.4 60.2 12 -1.7 0 0.0 11 -0.6 0 0.0 14 64
280 A1280 SER S e < T - 0 0 -60.0 141.0 -177.6 -158.7 25.2 112.2 277 -2.3 11 -2.4 0 0.0 0 0.0 12 65
281 A1281 CYS C E E AAD - 10 300 -135.3 126.3 179.6 -151.6 17.3 172.1 300 -1.3 300 -3.5 0 0.0 283 -0.9 12 72
282 A1282 HIS H E E AAD - 9 299 -96.4 97.8 -179.6 -157.9 21.0 145.5 9 -1.8 9 -1.3 0 0.0 0 0.0 12 70
283 A1283 LEU L E E AAD - 8 298 -78.2 135.4 178.2 -176.3 12.2 124.8 281 -0.9 298 -2.8 298 -0.5 0 0.0 13 66
284 A1284 THR T E E AAD - 7 297 -136.9 85.9 -175.4 -174.3 12.3 132.5 7 -2.2 7 -0.9 0 0.0 0 0.0 11 69
285 A1285 GLU E E E AAD - 6 296 -90.7 137.1 179.5 -149.1 18.0 125.6 296 -2.2 296 -2.9 0 0.0 287 -0.6 12 61
286 A1286 LEU L E E AAD - 5 295 -105.7 117.7 -179.0 -169.1 20.9 152.7 5 -3.1 4 -3.6 0 0.0 5 -1.5 13 57
287 A1287 TYR Y E E AAD - 3 294 -108.5 154.1 180.0 -140.1 12.6 141.2 294 -3.0 294 -2.5 285 -0.6 0 0.0 13 46
288 A1288 PHE F E E A D + 0 293 -117.1 132.7 -177.5 167.8 23.3 160.4 2 -2.3 0 0.0 0 0.0 0 0.0 12 33
289 A1289 GLU E E E A D> T - 0 292 -153.1 117.2 179.7 -28.5 66.2 161.1 292 -3.3 292 -2.1 0 0.0 0 0.0 9 22
290 A1290 LYS K T T 3 TS- 0 0 46.1 49.4 -179.7 -43.3 126.7 31.6 0 0.0 0 0.0 0 0.0 0 0.0 4 15
291 A1291 GLY G T T 3 TS+ 0 0 81.6 1.5 -179.9 102.1 122.0 61.4 0 0.0 0 0.0 0 0.0 0 0.0 5 21
292 A1292 GLU E E E AD < T - 289 0 -120.3 156.1 179.0 -138.0 60.3 146.6 289 -2.1 289 -3.3 0 0.0 0 0.0 7 30
293 A1293 TYR Y E E AD - 288 0 -115.7 137.2 -179.9 -170.6 14.8 161.7 0 0.0 321 -3.0 0 0.0 0 0.0 12 41
294 A1294 PHE F E E ADE - 287 320 -128.8 138.0 178.7 -140.2 14.9 166.1 287 -2.5 287 -3.0 0 0.0 0 0.0 12 49
295 A1295 VAL V E E ADE - 286 319 -98.5 130.6 178.4 -176.7 18.7 143.2 319 -3.0 319 -1.8 0 0.0 0 0.0 14 59
296 A1296 GLU E E E AD - 285 0 -127.1 127.0 179.5 -168.5 3.7 175.9 285 -2.9 285 -2.2 0 0.0 0 0.0 15 54
297 A1297 MET M E E ADC + 284 310 -114.8 148.7 177.4 174.6 8.1 152.6 310 -0.6 310 -2.0 0 0.0 0 0.0 12 59
298 A1298 TYR Y E E AD - 283 0 -139.4 175.5 179.2 -136.8 22.8 149.2 283 -2.8 283 -0.5 0 0.0 0 0.0 11 50
299 A1299 TYR Y E E AD - 282 0 -142.1 106.7 178.1 -162.3 3.8 154.8 0 0.0 308 -2.7 0 0.0 301 -1.5 12 54
300 A1300 ARG R E E AD + 281 0 -86.5 81.4 -177.7 143.2 37.6 131.1 281 -3.5 281 -1.3 0 0.0 0 0.0 13 52
301 A1301 ASN N + 0 0 -102.7 8.3 -179.6 52.0 60.8 72.0 299 -1.5 0 0.0 0 0.0 0 0.0 11 47
302 A1302 GLU E t > T - 0 0 -149.7 119.6 -179.9 -152.6 64.0 155.2 0 0.0 305 -1.6 0 0.0 0 0.0 8 33
303 A1303 THR T T T 3 TS+ 0 0 -55.2 -42.8 -178.9 52.9 97.7 33.0 0 0.0 0 0.0 0 0.0 0 0.0 6 35
304 A1304 GLN Q T T 3 TS+ 0 0 -84.7 20.3 179.6 60.9 107.3 82.2 0 0.0 0 0.0 0 0.0 0 0.0 4 19
305 A1305 HIS H S t < TS- 0 0 -146.6 160.0 179.1 -99.4 87.2 166.8 302 -1.6 0 0.0 0 0.0 0 0.0 6 21
306 A1306 GLU E - 0 0 -72.6 145.4 179.9 -85.8 62.4 117.7 0 0.0 0 0.0 0 0.0 0 0.0 7 24
307 A1307 PRO P - 0 0 -56.2 142.0 178.8 -107.7 48.1 105.3 0 0.0 0 0.0 0 0.0 0 0.0 9 36
308 A1308 TYR Y - 0 0 -72.6 119.2 -179.5 -126.1 28.5 128.9 299 -2.7 0 0.0 0 0.0 0 0.0 8 34
309 A1309 PRO P - 0 0 -68.4 126.5 178.4 -155.5 27.2 113.1 0 0.0 0 0.0 0 0.0 0 0.0 9 36
310 A1310 LEU L B B C - 297 0 -98.1 160.2 -178.6 -152.8 3.3 133.9 297 -2.0 297 -0.6 0 0.0 0 0.0 10 44
311 A1311 MET M - 0 0 -144.3 118.4 179.8 -126.7 17.5 158.3 0 0.0 0 0.0 0 0.0 0 0.0 10 40
312 A1312 LEU L t > T - 0 0 -59.0 107.9 179.3 -115.9 39.5 113.2 0 0.0 315 -3.1 0 0.0 0 0.0 12 45
313 A1313 PRO P T T 3 TS+ 0 0 -49.8 127.8 -177.3 33.7 107.3 110.2 0 0.0 0 0.0 0 0.0 0 0.0 7 33
314 A1314 GLY G T T 3 TS+ 0 0 105.1 -11.2 178.0 63.0 117.6 77.4 0 0.0 0 0.0 0 0.0 0 0.0 5 27
315 A1315 CYS C S t < TS- 0 0 -135.2 178.5 -178.6 -100.1 84.4 139.3 312 -3.1 0 0.0 0 0.0 0 0.0 11 28
316 A1316 SER S - 0 0 -90.9 178.6 178.7 -100.4 41.4 106.0 0 0.0 0 0.0 0 0.0 0 0.0 8 33
317 A1317 PRO P S S S+ 0 0 -69.6 -36.2 176.2 45.7 126.8 28.5 0 0.0 319 -0.9 0 0.0 0 0.0 11 35
318 A1318 SER S S S S- 0 0 -103.8 78.9 -179.1 -168.7 93.4 140.3 0 0.0 0 0.0 0 0.0 0 0.0 8 37
319 A1319 CYS C E E AE - 295 0 -72.0 138.3 178.9 -113.7 25.4 119.3 295 -1.8 295 -3.0 317 -0.9 0 0.0 12 40
320 A1320 PRO P E E >AE > T - 294 0 -73.9 126.8 -179.2 -126.8 26.4 127.3 0 0.0 324 -2.3 0 0.0 323 -1.4 10 40
321 A1321 LEU L H H > 3 TS+ 0 0 -35.8 -52.2 -178.2 58.5 107.9 33.4 293 -3.0 325 -3.4 0 0.0 0 0.0 9 50
322 A1322 GLU E H H > 3 TS+ 0 0 -51.5 -44.6 179.8 38.3 112.0 29.1 0 0.0 326 -1.6 0 0.0 0 0.0 7 37
323 A1323 ARG R H H > < TS+ 0 0 -78.6 -33.1 178.6 58.2 111.4 33.3 320 -1.4 327 -3.1 0 0.0 0 0.0 9 31
324 A1324 PHE F H H X TS+ 0 0 -58.8 -46.1 179.7 52.3 106.9 16.7 320 -2.3 328 -2.7 0 0.0 0 0.0 12 48
325 A1325 ALA A H H X TS+ 0 0 -55.3 -54.7 -179.1 38.5 114.8 19.0 321 -3.4 329 -1.3 0 0.0 0 0.0 9 48
326 A1326 GLU E H H < TS+ 0 0 -69.2 -36.6 179.4 50.9 115.6 32.1 322 -1.6 0 0.0 0 0.0 0 0.0 8 32
327 A1327 LEU L H H < TS+ 0 0 -65.5 -47.6 -178.3 40.5 116.8 14.6 323 -3.1 0 0.0 0 0.0 0 0.0 9 37
328 A1328 VAL V H H < > TS+ 0 0 -75.2 -14.5 -179.0 90.6 95.4 46.2 324 -2.7 331 -1.7 0 0.0 0 0.0 10 55
329 A1329 GLY G G h < > TS+ 0 0 -50.4 -47.9 180.0 59.5 74.6 37.7 325 -1.3 332 -1.7 0 0.0 0 0.0 7 44
330 A1330 PRO P G G 3 TS+ 0 0 -66.2 2.7 -179.4 56.8 103.4 62.3 0 0.0 0 0.0 0 0.0 0 0.0 9 37
331 A1331 VAL V G G < TS+ 0 0 -110.3 -5.4 -179.7 88.3 87.3 62.9 328 -1.7 0 0.0 0 0.0 0 0.0 11 47
332 A1332 ILE I S g < TS- 0 0 -99.3 124.3 -179.7 -124.0 79.4 147.0 329 -1.7 0 0.0 0 0.0 0 0.0 12 43
333 A1333 PRO P - 0 0 -68.1 153.7 179.3 -153.5 8.6 101.6 0 0.0 0 0.0 0 0.0 0 0.0 11 43
334 A1334 GLN Q S S S- 0 0 -95.4 -24.1 -179.9 -2.0 94.2 53.0 0 0.0 0 0.0 0 0.0 0 0.0 5 28
335 A1335 ASP D h > T - 0 0 -171.3 78.9 -179.3 -169.8 66.7 109.4 0 0.0 339 -3.5 0 0.0 0 0.0 6 29
336 A1336 TRP W H H > TS+ 0 0 -40.1 -49.1 -179.4 55.1 87.4 33.1 0 0.0 340 -1.5 0 0.0 0 0.0 9 40
337 A1337 SER S H H > > TS+ 0 0 -53.7 -65.5 179.6 36.7 113.3 16.3 0 0.0 340 -1.4 0 0.0 341 -1.0 7 30
338 A1338 THR T H H 4 > TS+ 0 0 -57.4 -35.3 -180.0 58.7 115.9 27.7 0 0.0 341 -0.8 0 0.0 0 0.0 6 21
339 A1339 GLU E H H < 3 TS+ 0 0 -66.2 -24.3 179.9 54.6 101.2 42.1 335 -3.5 0 0.0 0 0.0 0 0.0 10 31
340 A1340 CYS C H H < < TS+ 0 0 -80.6 -23.7 -177.6 110.9 84.5 40.7 336 -1.5 131 -2.9 337 -1.4 0 0.0 11 33
341 A1341 MET M h < < T 0 0 -58.9 142.0 180.0 999.9 999.9 100.5 337 -1.0 0 0.0 338 -0.8 0 0.0 8 23
342 A1342 THR T 0 0 143.8 999.9 999.9 999.9 999.9 71.9 0 0.0 0 0.0 0 0.0 0 0.0 4 22
2hpaA.pdb
2HPA HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEEEEEE B S TT S GGGSTT TT B HHHHHHHHHHHHHHHHHTTTTS SS TTTEEEEE SSHHHHHHHHHHHHHHS GGG S Kabs/Sand
chirality -++----+----+-------++-++-+++-+--++---+++++++++++++++++++++++----++++--+--+-+++++++++++++++---+++++ chirality
bends S SS S SSSSSS SS SSSSSSSSSSSSSSSSSSSSSS SS SSS SSSSSSSSSSSSSSSSS SSS S bends
turns TTTT TTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTT TTTTT TTTTTTTTTTTTTTTT TTTTT turns
5-turns 5-turns
3-turns >33< >>333X33< >33< >33< >33< >33< >>3<< 3-turns
bridge-2 bbbbbb b bridge-2
bridge-1 A*AAAAAA A A ccccc bridge-1
sheets AAAAAAAAA AAAAA sheets
4-turns >>>>XXXXXXXXXXX<<444< >>>>XXXXXXXX<<<< 4-turns
summary eEEEEEEEEEe B S tTTtS gGGGgTTtTTtBhHHHHHHHHHHHHHHHHHhTTTt SS tTTeEEEEEeShHHHHHHHHHHHHHHh gGGGgS summary
sequence KELKFVTLVFRHGDRSPIDTFPTDPIKESSWPQGFGQLTQLGMEQHYELGEYIRKRYRKFLNESYKHEQVYIRSTDVDRTLMSAMTNLAALFPPEGVSIW sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand TTS B GGG SSSS S S HHHHHHHHHHHH HHHHHHHGGGHHHHHHHHHHHS HHHHHHHTHHHHHHHHHTT TT HHHH Kabs/Sand
chirality -++-+------+---+++++++-+--++-++++++++++++-++++++++++++++++++++-+-+-+-+++++++++++++++++-+----+++-++++ chirality
bends SSS SSS SSSS S S SSSSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSSS SS SSSS bends
turns TTTT TTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTT TTTTTTTTT turns
5-turns >>>55<<< >5555< 5-turns
3-turns >33< >>3<< >>3<< >>3X<3< >>3<< >33< >33< >33< 3-turns
bridge-2 bridge-2
bridge-1 b bridge-1
sheets sheets
4-turns >>>>XXXXXX<<>>X<X>>XXXXX<<<< >>>>X<<>>XXX<<<< >>>>X 4-turns
summary tTTt B gGGGgSSSS S ShHHHHHHHHHHHHhHHHHHHHhThHHHHHHHHHHHh hHHHHHHHhHHHHHHHHHhTt tTTthHHHH summary
sequence NPILLWQPIPVHTVPLSEDQLLYLPFRNCPRFQELESETLKSEEFQKRLHPYKDFIATLGKLSGLHGQDLFGIWSKVYDPLYCESVHNFTLPSWATEDTM sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHHHHHHHHHHHHHHSSSSHHHHHHTTTHHHHHHHHHHHHHHHH TT SEEEEEE HHHHHHHHHHHT SS TT EEEEEEEEETTEEEEEEEEE Kabs/Sand
chirality ++++++++++++++-++-++++++++++++++++++++++++++-++--+----+--++++++++++-++--+----++--------+--+-----+--+ chirality
bends SSSSSSSSSSSSSSSSSSS SSSSSSSSSSSSSSSSSSSSSSSS SS S SSSSSSSSSSSS SS SS SS bends
turns TTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTT TTTT TTTT turns
5-turns >5555< >5555< 5-turns
3-turns >33<>>33<< >>3<<>33< >33<>33< >33< >33< 3-turns
bridge-2 ccccc DDDDDDDDD EE C bridge-2
bridge-1 bbbbbb AAAAAAA DDDDDDDDD bridge-1
sheets AAAAAA AAAAAAAAA AAAAAAAAA sheets
4-turns XXXXXXXXXXXX<<<< >>>><<<< >>>>XXXXXXXXXX<<<< >>>>XXXXX<<<< 4-turns
summary HHHHHHHHHHHHHHHhSShHHHHHHhThHHHHHHHHHHHHHHHHhTTt eEEEEEEhHHHHHHHHHHHht SS tTTeEEEEEEEEETTEEEEEEEEE summary
sequence TKLRELSELSLLSLYGIHKQKEKSRLQGGVLVNEILNHMKRATQIPSYKKLIMYSAHDTTVSGLQMALDVYNGLLPPYASCHLTELYFEKGEYFVEMYYR sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand TTS B TTS SSEEHHHHHHHHGGGS S HHHHH Kabs/Sand
chirality +-++--------++--+---+++++++++++----+++++ chirality
bends SSS SSS SS SSSSSSSSSSSS S SSSSS bends
turns TTTT TTTT TTTTTTTTTTTTT TTTTTTT turns
5-turns 5-turns
3-turns >33< >33< >33< >>3<< >>3<< 3-turns
bridge-2 bridge-2
bridge-1 C EE bridge-1
sheets AA sheets
4-turns >>>>XX<<<< >>>4<<< 4-turns
summary tTTt B tTTt SSEEHHHHHHHHhGGg ShHHHHHh summary
sequence NETQHEPYPLMLPGCSPSCPLERFAELVGPVIPQDWSTECMT sequence
310 320 330 340