Secondary structure calculation program - copyright by David Keith Smith, 1989
1jl5A.pdb
1JL5 TOXIN MOL_ID: 1; MOL_ID: 1;
Sequence length - 353
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 A1034 LYS K 0 0 999.9 145.1 179.3 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 22
2 A1035 SER S h > T - 0 0 -81.2 163.5 179.0 -107.4 999.9 113.8 0 0.0 6 -2.1 0 0.0 0 0.0 5 22
3 A1036 LYS K H H > TS+ 0 0 -56.3 -43.4 -179.3 57.3 122.2 21.5 0 0.0 7 -4.2 0 0.0 0 0.0 8 30
4 A1037 THR T H H > TS+ 0 0 -54.8 -43.7 178.9 50.6 104.1 26.9 0 0.0 8 -3.3 0 0.0 0 0.0 7 25
5 A1038 GLU E H H > TS+ 0 0 -62.4 -41.6 178.7 43.7 115.0 22.7 0 0.0 9 -2.6 0 0.0 0 0.0 8 23
6 A1039 TYR Y H H X TS+ 0 0 -66.2 -49.7 179.8 49.5 114.5 15.4 2 -2.1 10 -3.7 0 0.0 0 0.0 12 40
7 A1040 TYR Y H H X TS+ 0 0 -52.7 -49.1 -178.4 42.1 116.5 23.2 3 -4.2 11 -3.0 0 0.0 0 0.0 10 36
8 A1041 ASN N H H X TS+ 0 0 -68.8 -38.4 178.8 51.2 113.4 29.0 4 -3.3 12 -2.5 0 0.0 0 0.0 8 31
9 A1042 ALA A H H X TS+ 0 0 -62.8 -42.2 -179.2 44.7 115.7 19.7 5 -2.6 13 -2.5 0 0.0 0 0.0 10 34
10 A1043 TRP W H H X TS+ 0 0 -69.1 -39.7 179.1 49.1 112.3 28.2 6 -3.7 14 -3.2 0 0.0 0 0.0 12 43
11 A1044 SER S H H X TS+ 0 0 -68.0 -34.0 179.4 50.2 112.0 30.1 7 -3.0 15 -2.8 0 0.0 0 0.0 10 36
12 A1045 GLU E H H X TS+ 0 0 -66.9 -45.9 179.1 46.6 112.4 20.2 8 -2.5 16 -1.6 0 0.0 0 0.0 8 32
13 A1046 TRP W H H < TS+ 0 0 -60.0 -44.8 179.5 52.1 111.9 21.3 9 -2.5 0 0.0 0 0.0 0 0.0 11 42
14 A1047 GLU E H H < > TS+ 0 0 -57.3 -47.1 -179.6 49.9 108.2 21.7 10 -3.2 17 -1.8 0 0.0 0 0.0 10 38
15 A1048 ARG R H H < 3 TS+ 0 0 -63.0 -26.6 -179.1 60.6 104.3 40.3 11 -2.8 0 0.0 0 0.0 0 0.0 6 29
16 A1049 ASN N T h < 3 TS+ 0 0 -82.8 4.0 179.1 133.6 72.4 67.0 12 -1.6 0 0.0 0 0.0 0 0.0 6 29
17 A1050 ALA A S t < TS- 0 0 -55.0 121.6 179.7 -105.5 73.9 111.4 14 -1.8 0 0.0 0 0.0 0 0.0 9 30
18 A1051 PRO P t > T - 0 0 -52.1 121.0 -179.7 -107.7 45.4 109.2 0 0.0 21 -2.0 0 0.0 0 0.0 6 26
19 A1052 PRO P T T 3 TS+ 0 0 -55.8 135.0 179.1 9.1 98.2 105.2 0 0.0 0 0.0 0 0.0 0 0.0 5 19
20 A1053 GLY G T T 3 TS+ 0 0 79.4 -8.6 -179.6 113.3 92.6 71.0 0 0.0 0 0.0 0 0.0 0 0.0 5 17
21 A1054 ASN N S t < TS- 0 0 -80.8 15.2 178.3 -125.4 82.1 73.8 18 -2.0 0 0.0 0 0.0 0 0.0 7 23
22 A1055 GLY G + 0 0 53.8 14.9 178.9 163.6 50.7 50.2 0 0.0 0 0.0 0 0.0 0 0.0 7 26
23 A1056 GLU E - 0 0 -65.9 129.5 -179.4 -147.3 33.9 118.6 0 0.0 25 -1.0 0 0.0 0 0.0 11 39
24 A1057 GLN Q h > T + 0 0 -97.8 62.0 -179.4 146.7 43.3 118.5 48 -4.0 28 -2.3 0 0.0 0 0.0 9 39
25 A1058 ARG R H H > T + 0 0 -67.1 -30.7 179.4 62.3 66.7 34.1 23 -1.0 29 -4.5 0 0.0 0 0.0 11 48
26 A1059 GLU E H H > TS+ 0 0 -59.8 -47.7 179.2 41.1 108.9 17.6 0 0.0 30 -2.7 0 0.0 0 0.0 8 41
27 A1060 MET M H H > TS+ 0 0 -64.1 -42.6 179.6 51.5 116.0 23.4 0 0.0 31 -2.8 0 0.0 0 0.0 8 38
28 A1061 ALA A H H X TS+ 0 0 -58.5 -51.3 179.7 47.0 110.6 16.9 24 -2.3 32 -4.0 0 0.0 0 0.0 10 53
29 A1062 VAL V H H X TS+ 0 0 -56.7 -42.3 179.0 52.4 111.6 23.4 25 -4.5 33 -3.7 0 0.0 0 0.0 12 49
30 A1063 SER S H H X TS+ 0 0 -59.0 -43.0 179.8 43.6 113.1 23.6 26 -2.7 34 -2.7 0 0.0 0 0.0 8 42
31 A1064 ARG R H H X TS+ 0 0 -67.1 -45.0 -179.9 50.8 114.5 22.5 27 -2.8 35 -3.1 0 0.0 0 0.0 11 48
32 A1065 LEU L H H X TS+ 0 0 -56.9 -51.0 -179.5 44.6 113.2 19.5 28 -4.0 36 -3.2 0 0.0 0 0.0 12 55
33 A1066 ARG R H H X TS+ 0 0 -60.1 -51.6 -179.8 48.4 114.1 18.6 29 -3.7 37 -4.1 0 0.0 0 0.0 10 43
34 A1067 ASP D H H X TS+ 0 0 -55.8 -44.1 179.6 48.6 113.7 22.7 30 -2.7 38 -3.5 0 0.0 0 0.0 10 34
35 A1068 CYS C H H X >TS+ 0 0 -60.3 -49.2 179.8 44.3 115.0 18.9 31 -3.1 40 -1.6 0 0.0 39 -0.9 13 41
36 A1069 LEU L H H < 5TS+ 0 0 -59.6 -51.9 -178.9 43.5 118.4 17.6 32 -3.2 0 0.0 0 0.0 0 0.0 11 41
37 A1070 ASP D H H < 5TS+ 0 0 -61.2 -48.6 179.8 42.9 118.0 23.2 33 -4.1 0 0.0 0 0.0 0 0.0 8 29
38 A1071 ARG R H H < 5TS- 0 0 -73.0 -11.8 -178.1 -134.2 103.0 51.2 34 -3.5 0 0.0 0 0.0 0 0.0 6 26
39 A1072 GLN Q T h < 5T - 0 0 59.2 27.4 -178.8 -173.5 42.4 34.8 35 -0.9 0 0.0 0 0.0 0 0.0 10 30
40 A1073 ALA A t T + 0 0 -120.2 42.1 -178.7 165.3 23.0 105.1 64 -4.3 48 -0.8 43 -0.6 0 0.0 10 56
46 A1079 ASN N T T 3 T - 0 0 -67.5 140.8 177.3 -3.9 63.1 109.5 0 0.0 0 0.0 0 0.0 0 0.0 9 44
47 A1080 ASN N T T 3 TS+ 0 0 47.6 48.3 179.2 131.9 84.4 31.2 66 -2.7 0 0.0 0 0.0 0 0.0 9 36
48 A1081 LEU L S t < TS- 0 0 -107.4 8.3 179.5 -122.0 72.3 74.4 45 -0.8 24 -4.0 0 0.0 0 0.0 13 44
49 A1082 GLY G + 0 0 58.5 23.0 -179.2 173.3 48.8 43.6 67 -0.9 0 0.0 0 0.0 0 0.0 11 44
50 A1083 LEU L - 0 0 -68.0 121.8 179.1 -167.8 26.8 117.9 0 0.0 69 -2.6 0 0.0 0 0.0 12 56
51 A1084 SER S S S S+ 0 0 -85.0 -5.3 178.4 3.9 79.6 59.4 0 0.0 71 -0.9 0 0.0 0 0.0 9 47
52 A1085 SER S - 0 0 -167.4 162.9 177.9 -128.2 69.6 165.9 0 0.0 0 0.0 0 0.0 0 0.0 10 57
53 A1086 LEU L - 0 0 -119.8 143.0 179.4 -133.7 23.3 160.4 0 0.0 0 0.0 0 0.0 0 0.0 10 65
54 A1087 PRO P - 0 0 -82.3 -175.4 179.1 -49.6 58.8 102.5 0 0.0 0 0.0 0 0.0 0 0.0 8 57
55 A1088 GLU E S S S- 0 0 -54.7 138.6 -178.5 -121.6 70.9 107.4 0 0.0 0 0.0 0 0.0 0 0.0 9 52
56 A1089 LEU L - 0 0 -85.0 156.3 179.1 -79.7 35.1 116.1 75 -0.5 0 0.0 0 0.0 0 0.0 11 63
57 A1090 PRO P t > T - 0 0 -51.8 139.6 -179.1 -114.1 53.2 108.3 0 0.0 60 -1.5 0 0.0 0 0.0 10 53
58 A1091 PRO P T T 3 TS+ 0 0 -46.9 -43.3 -177.5 33.4 107.2 38.8 0 0.0 0 0.0 0 0.0 0 0.0 6 41
59 A1092 HIS H T T 3 TS+ 0 0 -112.2 32.9 179.6 153.1 78.6 90.1 0 0.0 0 0.0 0 0.0 0 0.0 10 40
60 A1093 LEU L t < T + 0 0 -61.3 131.9 179.0 179.6 18.9 111.6 57 -1.5 0 0.0 0 0.0 0 0.0 15 50
61 A1094 GLU E S e S+ 0 0 -104.8 -27.9 -179.9 37.4 71.9 47.2 41 -3.3 81 -4.2 0 0.0 82 -3.3 11 44
62 A1095 SER S E E Aab - 42 82 -132.5 117.6 177.7 -170.4 62.4 164.6 41 -2.9 43 -2.9 0 0.0 64 -0.7 12 54
63 A1096 LEU L E E Aab - 43 83 -106.9 112.1 178.2 -180.0 6.4 156.8 82 -3.5 84 -3.9 0 0.0 65 -0.7 13 63
64 A1097 VAL V E E Aab + 44 84 -113.2 101.6 -179.9 145.8 21.8 156.4 43 -3.7 45 -4.3 62 -0.7 0 0.0 13 57
65 A1098 ALA A e + 0 0 -129.1 43.7 -179.8 159.7 23.7 105.9 84 -2.9 0 0.0 63 -0.7 0 0.0 13 62
66 A1099 SER S + 0 0 -66.6 155.1 177.7 22.9 55.4 105.2 0 0.0 47 -2.7 0 0.0 0 0.0 12 49
67 A1100 CYS C S S S+ 0 0 52.6 63.3 177.2 115.2 90.7 18.9 86 -2.4 49 -0.9 0 0.0 0 0.0 12 44
68 A1101 ASN N S S S- 0 0 -136.5 -166.6 179.7 -104.6 76.8 129.8 87 -2.0 0 0.0 0 0.0 0 0.0 15 48
69 A1102 SER S + 0 0 -117.8 32.1 -179.4 158.8 56.3 95.8 50 -2.6 0 0.0 0 0.0 0 0.0 11 44
70 A1103 LEU L + 0 0 -60.3 124.6 178.6 170.6 16.3 112.1 0 0.0 89 -2.7 0 0.0 0 0.0 12 55
71 A1104 THR T S S S+ 0 0 -107.8 -13.2 -179.0 24.4 75.7 60.2 51 -0.9 91 -0.9 0 0.0 0 0.0 10 40
72 A1105 GLU E S S S- 0 0 -146.3 155.9 178.2 -133.6 76.0 164.1 0 0.0 0 0.0 0 0.0 0 0.0 10 44
73 A1106 LEU L - 0 0 -114.9 141.8 179.3 -117.6 25.3 156.8 0 0.0 0 0.0 0 0.0 0 0.0 10 56
74 A1107 PRO P - 0 0 -67.8 165.4 179.3 -68.4 58.8 108.2 0 0.0 0 0.0 0 0.0 0 0.0 9 49
75 A1108 GLU E - 0 0 -54.2 135.8 -179.4 -127.4 59.1 107.1 0 0.0 56 -0.5 0 0.0 0 0.0 7 40
76 A1109 LEU L - 0 0 -93.6 135.8 180.0 -109.7 21.4 137.8 0 0.0 0 0.0 0 0.0 0 0.0 9 47
77 A1110 PRO P t > T - 0 0 -58.4 149.1 178.9 -125.0 18.5 102.4 0 0.0 80 -1.9 0 0.0 0 0.0 11 44
78 A1111 GLN Q T T 3 TS+ 0 0 -69.8 -10.2 -180.0 62.3 114.7 52.4 0 0.0 0 0.0 0 0.0 0 0.0 8 35
79 A1112 SER S T T 3 TS+ 0 0 -91.3 -6.7 -178.7 122.4 74.8 60.4 0 0.0 0 0.0 0 0.0 0 0.0 10 37
80 A1113 LEU L t < T + 0 0 -63.7 122.2 179.1 161.7 23.9 114.0 77 -1.9 0 0.0 0 0.0 0 0.0 16 48
81 A1114 LYS K e + 0 0 -109.5 -27.9 -178.6 41.2 67.4 50.6 61 -4.2 101 -4.6 0 0.0 102 -2.6 11 47
82 A1115 SER S E E Abc - 62 102 -132.1 123.1 178.7 -178.5 57.0 166.3 61 -3.3 63 -3.5 0 0.0 84 -0.6 13 52
83 A1116 LEU L E E Abc + 63 103 -120.1 106.8 179.3 172.5 7.1 160.4 102 -3.5 104 -4.3 0 0.0 85 -0.6 13 66
84 A1117 LEU L E E Abc + 64 104 -117.0 92.7 -179.8 139.0 21.9 148.4 63 -3.9 65 -2.9 82 -0.6 0 0.0 13 62
85 A1118 VAL V e + 0 0 -126.2 39.5 178.9 153.7 23.7 102.4 104 -3.7 0 0.0 83 -0.6 0 0.0 14 65
86 A1119 ASP D + 0 0 -64.6 156.4 178.9 34.5 58.3 107.0 0 0.0 67 -2.4 0 0.0 0 0.0 12 57
87 A1120 ASN N S S S+ 0 0 58.7 63.8 177.6 112.1 91.7 9.6 106 -2.4 68 -2.0 0 0.0 0 0.0 12 46
88 A1121 ASN N S S S- 0 0 -143.4 -170.7 -178.7 -103.8 78.5 137.8 107 -1.9 0 0.0 0 0.0 0 0.0 15 48
89 A1122 ASN N + 0 0 -115.8 32.6 -179.7 152.8 58.3 95.4 70 -2.7 0 0.0 0 0.0 0 0.0 13 43
90 A1123 LEU L + 0 0 -66.9 124.9 179.4 176.8 19.4 118.0 0 0.0 109 -2.8 0 0.0 0 0.0 12 50
91 A1124 LYS K S S S+ 0 0 -102.3 -15.4 179.9 14.5 70.2 54.5 71 -0.9 111 -2.3 0 0.0 112 -0.6 11 40
92 A1125 ALA A - 0 0 -154.4 160.8 178.8 -144.2 62.6 168.8 0 0.0 0 0.0 0 0.0 0 0.0 11 45
93 A1126 LEU L - 0 0 -129.1 139.8 178.0 -125.3 23.1 169.6 0 0.0 0 0.0 0 0.0 0 0.0 11 54
94 A1127 SER S - 0 0 -75.0 165.7 179.3 -62.8 60.2 111.8 0 0.0 0 0.0 0 0.0 0 0.0 6 36
95 A1128 ASP D S S S- 0 0 -50.4 136.5 -177.7 -96.7 73.5 103.7 0 0.0 0 0.0 0 0.0 0 0.0 6 44
96 A1129 LEU L - 0 0 -60.7 148.2 179.1 -96.3 38.2 99.5 115 -0.5 0 0.0 0 0.0 0 0.0 11 55
97 A1130 PRO P t > T - 0 0 -61.3 137.9 -179.4 -117.2 40.1 115.3 0 0.0 100 -2.4 0 0.0 0 0.0 11 45
98 A1131 PRO P T T 3 TS+ 0 0 -49.8 -32.0 -178.3 47.3 113.0 38.4 0 0.0 0 0.0 0 0.0 0 0.0 10 38
99 A1132 LEU L T T 3 TS+ 0 0 -94.5 6.5 -178.5 142.5 77.0 68.8 0 0.0 0 0.0 0 0.0 0 0.0 12 41
100 A1133 LEU L t < T + 0 0 -54.7 120.7 179.4 163.9 13.8 104.8 97 -2.4 0 0.0 0 0.0 0 0.0 14 53
101 A1134 GLU E e + 0 0 -105.2 -35.1 -179.2 39.0 68.4 45.4 81 -4.6 124 -2.8 0 0.0 123 -2.5 11 49
102 A1135 TYR Y E E Acd - 82 124 -125.5 120.1 178.5 -174.2 59.9 166.8 81 -2.6 83 -3.5 0 0.0 104 -0.7 13 58
103 A1136 LEU L E E Acd + 83 125 -113.5 92.0 179.7 175.0 10.5 148.0 124 -3.8 126 -3.9 0 0.0 105 -0.9 13 68
104 A1137 GLY G E E Acd + 84 126 -101.8 97.6 -179.5 135.8 23.9 145.9 83 -4.3 85 -3.7 102 -0.7 0 0.0 13 64
105 A1138 VAL V e + 0 0 -130.1 30.1 -179.9 145.5 24.7 93.6 126 -3.3 0 0.0 103 -0.9 0 0.0 15 66
106 A1139 SER S + 0 0 -66.2 159.9 178.3 30.6 60.0 104.3 0 0.0 87 -2.4 0 0.0 0 0.0 13 56
107 A1140 ASN N S S S+ 0 0 54.4 59.2 177.7 111.2 94.7 16.2 128 -2.5 88 -1.9 0 0.0 0 0.0 12 49
108 A1141 ASN N S S S- 0 0 -137.4 -162.6 -179.4 -104.5 79.2 127.8 129 -1.8 0 0.0 0 0.0 0 0.0 15 50
109 A1142 GLN Q + 0 0 -124.3 33.0 -179.7 162.1 51.8 95.5 90 -2.8 0 0.0 0 0.0 0 0.0 12 45
110 A1143 LEU L - 0 0 -58.6 121.5 -179.6 -175.9 18.3 111.6 0 0.0 131 -2.3 0 0.0 0 0.0 14 50
111 A1144 GLU E S S S- 0 0 -89.3 -27.6 179.6 -1.0 74.3 43.7 91 -2.3 133 -1.0 0 0.0 0 0.0 10 37
112 A1145 LYS K S S S- 0 0 -155.7 161.0 179.5 -125.5 71.4 165.5 91 -0.6 0 0.0 0 0.0 0 0.0 11 46
113 A1146 LEU L - 0 0 -111.2 152.9 179.2 -110.4 29.9 144.7 0 0.0 0 0.0 0 0.0 0 0.0 11 58
114 A1147 PRO P - 0 0 -73.4 167.9 179.0 -64.8 62.0 110.1 0 0.0 0 0.0 0 0.0 0 0.0 10 45
115 A1148 GLU E + 0 0 -51.3 140.3 -178.6 177.2 56.1 103.6 0 0.0 96 -0.5 0 0.0 0 0.0 9 35
116 A1149 LEU L t > T + 0 0 -119.9 -26.9 -177.1 82.3 58.8 51.2 137 -0.6 119 -2.3 0 0.0 0 0.0 12 53
117 A1150 GLN Q T T 3 TS+ 0 0 -56.8 -23.9 -180.0 54.1 91.3 44.0 137 -0.8 0 0.0 0 0.0 0 0.0 10 43
118 A1151 ASN N T T 3 TS+ 0 0 -95.6 12.1 178.5 109.8 75.3 73.8 0 0.0 120 -1.6 0 0.0 0 0.0 6 31
119 A1152 SER S t X T - 0 0 -88.5 86.0 -178.2 -170.8 51.2 132.4 116 -2.3 122 -1.8 0 0.0 0 0.0 13 43
120 A1153 SER S T T 3 TS+ 0 0 -51.6 -21.2 -178.2 33.5 84.0 48.9 118 -1.6 0 0.0 0 0.0 0 0.0 10 37
121 A1154 PHE F T T 3 TS+ 0 0 -120.0 3.9 180.0 126.8 79.8 69.4 0 0.0 123 -0.9 0 0.0 0 0.0 10 40
122 A1155 LEU L t < T + 0 0 -67.2 104.1 -179.5 154.9 21.2 121.4 119 -1.8 0 0.0 0 0.0 0 0.0 15 51
123 A1156 LYS K e + 0 0 -99.3 -40.9 -179.4 39.1 61.1 36.4 101 -2.5 143 -3.2 121 -0.9 144 -3.0 10 49
124 A1157 ILE I E E Ade + 102 144 -119.7 123.1 177.5 179.9 58.7 162.8 101 -2.8 103 -3.8 0 0.0 126 -0.5 12 56
125 A1158 ILE I E E Ade + 103 145 -120.2 115.0 177.8 177.8 2.2 167.6 144 -3.5 146 -3.2 0 0.0 127 -0.6 14 68
126 A1159 ASP D E E Ade + 104 146 -119.6 97.6 178.9 146.0 21.7 153.6 103 -3.9 105 -3.3 124 -0.5 0 0.0 13 64
127 A1160 VAL V e + 0 0 -116.3 23.0 179.4 150.3 27.6 90.7 146 -3.4 0 0.0 125 -0.6 0 0.0 16 67
128 A1161 ASP D + 0 0 -56.1 147.1 178.6 21.5 58.9 101.7 146 -0.5 107 -2.5 0 0.0 0 0.0 14 58
129 A1162 ASN N S S S+ 0 0 55.4 69.5 178.1 113.8 94.2 11.7 148 -3.1 108 -1.8 0 0.0 0 0.0 12 52
130 A1163 ASN N S S S- 0 0 -142.2 -162.3 179.8 -97.2 78.6 130.5 149 -1.3 0 0.0 0 0.0 0 0.0 15 50
131 A1164 SER S + 0 0 -120.8 39.5 -179.9 153.0 60.5 100.2 110 -2.3 0 0.0 0 0.0 0 0.0 11 45
132 A1165 LEU L - 0 0 -74.4 124.7 179.2 -179.2 23.9 124.4 0 0.0 151 -3.1 0 0.0 0 0.0 12 49
133 A1166 LYS K S S S+ 0 0 -91.7 -25.2 179.9 11.9 77.5 46.9 111 -1.0 153 -1.2 0 0.0 0 0.0 10 38
134 A1167 LYS K - 0 0 -150.3 154.3 177.9 -133.9 68.9 170.1 0 0.0 0 0.0 0 0.0 0 0.0 11 50
135 A1168 LEU L - 0 0 -109.5 135.6 179.5 -119.2 30.9 157.4 0 0.0 0 0.0 0 0.0 0 0.0 12 57
136 A1169 PRO P - 0 0 -65.2 164.5 178.9 -73.4 53.2 105.8 0 0.0 0 0.0 0 0.0 0 0.0 10 47
137 A1170 ASP D - 0 0 -58.0 146.1 -177.1 -111.6 62.0 107.8 0 0.0 117 -0.8 0 0.0 116 -0.6 9 49
138 A1171 LEU L - 0 0 -87.4 149.4 179.8 -110.7 22.4 121.8 0 0.0 0 0.0 0 0.0 0 0.0 12 56
139 A1172 PRO P t > T - 0 0 -75.2 141.6 179.8 -122.0 24.6 120.6 0 0.0 142 -2.9 0 0.0 0 0.0 12 48
140 A1173 PRO P T T 3 TS+ 0 0 -54.7 -20.6 -179.6 63.8 113.8 43.8 0 0.0 163 -0.7 0 0.0 0 0.0 11 42
141 A1174 SER S T T 3 TS+ 0 0 -79.3 -13.3 -178.4 123.4 74.1 51.4 0 0.0 0 0.0 0 0.0 0 0.0 13 42
142 A1175 LEU L t < T + 0 0 -55.0 120.8 179.4 160.9 23.6 105.7 139 -2.9 0 0.0 0 0.0 0 0.0 15 57
143 A1176 GLU E e + 0 0 -111.0 -26.5 -177.5 23.7 68.9 51.4 123 -3.2 165 -3.1 0 0.0 166 -1.7 11 48
144 A1177 PHE F E E Aef + 124 166 -148.2 127.6 176.5 175.2 58.2 166.9 123 -3.0 125 -3.5 0 0.0 0 0.0 12 59
145 A1178 ILE I E E Aef - 125 167 -136.3 122.5 177.6 -174.7 6.4 168.0 166 -2.5 168 -3.0 0 0.0 147 -0.6 13 71
146 A1179 ALA A E E Aef + 126 168 -113.0 113.3 179.8 151.0 22.3 168.2 125 -3.2 127 -3.4 0 0.0 128 -0.5 12 66
147 A1180 ALA A e + 0 0 -130.9 25.2 -179.9 141.0 27.7 92.8 168 -4.7 0 0.0 145 -0.6 0 0.0 17 68
148 A1181 GLY G + 0 0 -68.5 161.7 179.2 31.8 54.8 103.2 0 0.0 129 -3.1 0 0.0 0 0.0 13 61
149 A1182 ASN N S S S+ 0 0 54.0 57.1 177.3 110.3 93.6 16.9 170 -2.6 130 -1.3 0 0.0 0 0.0 11 51
150 A1183 ASN N S S S- 0 0 -133.0 -157.2 -179.6 -100.3 82.7 120.8 171 -1.4 0 0.0 0 0.0 0 0.0 14 51
151 A1184 GLN Q + 0 0 -126.3 34.2 -179.8 154.7 59.9 97.1 132 -3.1 0 0.0 0 0.0 0 0.0 12 45
152 A1185 LEU L - 0 0 -67.0 128.8 178.5 -179.5 23.5 116.8 0 0.0 173 -3.4 0 0.0 0 0.0 12 48
153 A1186 GLU E S S S+ 0 0 -100.8 -16.2 178.9 15.2 77.5 55.6 133 -1.2 175 -1.0 0 0.0 0 0.0 10 39
154 A1187 GLU E S S S- 0 0 -151.8 156.3 177.1 -134.8 70.5 167.9 0 0.0 0 0.0 0 0.0 0 0.0 11 47
155 A1188 LEU L - 0 0 -109.3 151.4 179.5 -104.4 37.4 145.7 0 0.0 0 0.0 0 0.0 0 0.0 12 61
156 A1189 PRO P - 0 0 -68.6 170.6 179.1 -67.1 59.2 104.2 0 0.0 0 0.0 0 0.0 0 0.0 10 50
157 A1190 GLU E + 0 0 -56.5 139.5 -178.1 171.8 57.7 108.6 0 0.0 0 0.0 0 0.0 0 0.0 9 40
158 A1191 LEU L t > T + 0 0 -123.0 -30.2 -177.3 85.8 54.0 49.9 179 -0.6 161 -3.0 0 0.0 0 0.0 12 54
159 A1192 GLN Q T T 3 TS+ 0 0 -49.9 -24.6 -179.5 54.6 91.0 44.8 179 -0.9 182 -0.5 0 0.0 0 0.0 10 45
160 A1193 ASN N T T 3 TS+ 0 0 -95.2 8.2 177.9 107.0 77.1 71.0 0 0.0 0 0.0 0 0.0 0 0.0 7 31
161 A1194 LEU L t X T - 0 0 -88.2 102.6 -179.4 -166.6 53.5 140.6 158 -3.0 164 -0.7 0 0.0 0 0.0 14 45
162 A1195 PRO P T T 3 TS+ 0 0 -61.7 -24.8 -177.6 32.3 84.0 44.4 0 0.0 0 0.0 0 0.0 0 0.0 10 37
163 A1196 PHE F T T 3 TS+ 0 0 -118.2 5.1 179.8 125.5 79.2 68.5 140 -0.7 165 -0.7 0 0.0 0 0.0 10 39
164 A1197 LEU L t < T + 0 0 -68.6 111.2 -178.9 157.5 21.4 121.8 161 -0.7 0 0.0 0 0.0 0 0.0 16 54
165 A1198 THR T e + 0 0 -108.9 -22.3 -179.4 39.8 59.3 49.2 143 -3.1 185 -3.5 163 -0.7 186 -2.7 12 49
166 A1199 ALA A E E Afg - 144 186 -137.5 129.4 178.7 -179.3 56.1 169.7 143 -1.7 145 -2.5 0 0.0 0 0.0 13 59
167 A1200 ILE I E E Afg - 145 187 -126.9 124.0 176.4 -175.5 3.7 171.7 186 -2.6 188 -3.5 0 0.0 169 -0.6 14 71
168 A1201 TYR Y E E Afg + 146 188 -117.7 113.9 -179.3 141.4 27.7 169.9 145 -3.0 147 -4.7 0 0.0 0 0.0 12 66
169 A1202 ALA A e + 0 0 -140.1 21.8 178.9 138.2 27.1 89.5 188 -4.0 0 0.0 167 -0.6 0 0.0 16 67
170 A1203 ASP D + 0 0 -64.6 164.9 178.0 34.8 58.5 101.2 188 -0.8 149 -2.6 0 0.0 0 0.0 13 62
171 A1204 ASN N S S S+ 0 0 51.7 56.3 177.4 106.8 93.5 20.0 190 -2.9 150 -1.4 0 0.0 0 0.0 12 49
172 A1205 ASN N S S S- 0 0 -138.3 -166.3 178.8 -102.3 83.2 129.4 191 -0.7 0 0.0 0 0.0 0 0.0 15 49
173 A1206 SER S + 0 0 -121.1 42.6 179.5 155.3 58.2 102.3 152 -3.4 0 0.0 0 0.0 0 0.0 12 44
174 A1207 LEU L - 0 0 -71.1 127.9 178.2 -177.4 23.0 122.6 0 0.0 193 -2.9 0 0.0 0 0.0 12 50
175 A1208 LYS K S S S+ 0 0 -93.5 -28.5 179.1 13.4 77.4 44.8 153 -1.0 195 -2.3 0 0.0 196 -0.7 11 39
176 A1209 LYS K S S S- 0 0 -143.0 157.1 177.4 -131.0 72.2 163.4 0 0.0 0 0.0 0 0.0 0 0.0 11 48
177 A1210 LEU L - 0 0 -107.2 142.2 179.5 -112.4 34.4 152.3 0 0.0 0 0.0 0 0.0 0 0.0 11 58
178 A1211 PRO P - 0 0 -64.2 166.3 177.6 -73.5 55.1 104.3 0 0.0 0 0.0 0 0.0 0 0.0 11 52
179 A1212 ASP D - 0 0 -59.5 142.2 -177.3 -114.6 63.7 113.4 0 0.0 159 -0.9 0 0.0 158 -0.6 9 47
180 A1213 LEU L - 0 0 -86.9 146.9 179.8 -107.1 23.2 123.8 199 -0.5 0 0.0 0 0.0 0 0.0 12 58
181 A1214 PRO P t > T - 0 0 -70.7 142.5 179.7 -121.9 24.2 115.2 0 0.0 184 -2.3 0 0.0 0 0.0 13 48
182 A1215 LEU L T T 3 TS+ 0 0 -51.9 -30.8 -178.4 59.3 113.6 37.1 159 -0.5 205 -0.6 0 0.0 0 0.0 11 41
183 A1216 SER S T T 3 TS+ 0 0 -75.3 -17.1 -177.4 123.3 75.6 47.6 0 0.0 0 0.0 0 0.0 0 0.0 13 42
184 A1217 LEU L t < T + 0 0 -52.4 126.1 179.0 167.8 26.6 100.6 181 -2.3 0 0.0 0 0.0 0 0.0 15 56
185 A1218 GLU E e + 0 0 -109.8 -23.5 -178.0 23.1 68.3 52.3 165 -3.5 207 -3.0 0 0.0 208 -2.1 11 48
186 A1219 SER S E E Agh - 166 208 -150.6 137.4 176.9 -179.0 53.9 173.2 165 -2.7 167 -2.6 0 0.0 0 0.0 11 62
187 A1220 ILE I E E Agh - 167 209 -138.9 121.4 179.3 -175.0 2.8 167.4 208 -2.7 210 -3.1 0 0.0 189 -0.6 13 70
188 A1221 VAL V E E Agh + 168 210 -115.8 110.2 -177.9 144.3 25.7 167.3 167 -3.5 169 -4.0 0 0.0 170 -0.8 13 66
189 A1222 ALA A e + 0 0 -140.3 33.0 178.9 145.5 20.8 94.6 210 -3.7 0 0.0 187 -0.6 0 0.0 16 67
190 A1223 GLY G + 0 0 -68.8 163.0 178.6 34.2 58.7 104.7 0 0.0 171 -2.9 0 0.0 0 0.0 13 61
191 A1224 ASN N S S S+ 0 0 56.9 45.5 175.9 110.7 90.4 25.9 212 -2.3 172 -0.7 0 0.0 0 0.0 12 48
192 A1225 ASN N S S S- 0 0 -120.4 -156.4 178.0 -104.8 82.3 110.8 213 -0.6 0 0.0 0 0.0 0 0.0 15 53
193 A1226 ILE I + 0 0 -132.0 46.1 179.6 166.2 52.8 106.6 174 -2.9 0 0.0 0 0.0 0 0.0 12 42
194 A1227 LEU L - 0 0 -68.0 118.1 179.3 -169.0 23.2 122.1 0 0.0 215 -2.5 0 0.0 0 0.0 14 49
195 A1228 GLU E S S S- 0 0 -75.8 -29.0 -179.1 -8.0 77.4 40.2 175 -2.3 217 -0.6 0 0.0 0 0.0 10 37
196 A1229 GLU E S S S- 0 0 -160.2 164.8 178.3 -109.5 73.1 166.1 175 -0.7 0 0.0 0 0.0 0 0.0 12 49
197 A1230 LEU L - 0 0 -98.2 152.8 179.6 -109.2 41.2 134.6 0 0.0 0 0.0 0 0.0 0 0.0 12 61
198 A1231 PRO P - 0 0 -72.6 177.8 179.1 -60.3 60.2 101.6 0 0.0 0 0.0 0 0.0 0 0.0 10 51
199 A1232 GLU E + 0 0 -59.2 133.7 -177.7 171.1 60.2 112.7 0 0.0 180 -0.5 0 0.0 0 0.0 10 41
200 A1233 LEU L t > T + 0 0 -118.4 -24.2 -176.3 83.8 54.3 51.5 221 -0.7 203 -2.1 0 0.0 0 0.0 12 53
201 A1234 GLN Q T T 3 TS+ 0 0 -58.7 -22.8 -179.8 56.6 88.9 44.2 221 -0.7 0 0.0 0 0.0 0 0.0 10 42
202 A1235 ASN N T T 3 TS+ 0 0 -95.5 19.0 179.0 94.2 83.0 80.4 0 0.0 0 0.0 0 0.0 0 0.0 8 32
203 A1236 LEU L t X T + 0 0 -111.1 84.6 -179.5 174.9 49.0 142.1 200 -2.1 206 -0.9 0 0.0 0 0.0 14 46
204 A1237 PRO P T T 3 TS+ 0 0 -63.1 -21.0 -178.2 44.1 80.3 46.0 0 0.0 0 0.0 0 0.0 0 0.0 11 39
205 A1238 PHE F T T 3 TS+ 0 0 -104.6 -5.5 179.8 111.2 80.8 60.2 182 -0.6 207 -0.9 0 0.0 0 0.0 11 39
206 A1239 LEU L t < T + 0 0 -72.6 107.5 -178.6 155.2 30.4 125.7 203 -0.9 0 0.0 0 0.0 0 0.0 17 55
207 A1240 THR T e + 0 0 -109.5 -15.9 179.6 53.2 57.1 54.5 185 -3.0 228 -3.7 205 -0.9 227 -2.8 12 50
208 A1241 THR T E E Ahi + 186 228 -129.3 124.5 177.6 171.8 54.7 166.3 185 -2.1 187 -2.7 0 0.0 0 0.0 12 58
209 A1242 ILE I E E Ahi + 187 229 -131.3 119.9 176.3 179.5 5.0 168.6 228 -3.1 230 -3.3 0 0.0 211 -0.6 14 71
210 A1243 TYR Y E E Ahi + 188 230 -117.5 113.8 179.5 146.3 22.2 170.8 187 -3.1 189 -3.7 0 0.0 0 0.0 12 68
211 A1244 ALA A e + 0 0 -137.0 29.0 179.2 146.1 26.8 96.4 230 -3.6 0 0.0 209 -0.6 0 0.0 17 67
212 A1245 ASP D + 0 0 -62.7 162.2 176.5 27.1 58.7 100.2 230 -0.6 191 -2.3 0 0.0 0 0.0 12 58
213 A1246 ASN N S S S+ 0 0 48.6 51.3 177.6 113.3 96.0 27.9 232 -3.5 192 -0.6 0 0.0 0 0.0 12 49
214 A1247 ASN N S S S- 0 0 -126.7 -157.1 -179.3 -94.7 81.7 115.7 233 -1.0 0 0.0 0 0.0 0 0.0 14 48
215 A1248 LEU L + 0 0 -120.1 39.1 -179.6 151.4 63.3 101.1 194 -2.5 0 0.0 0 0.0 0 0.0 11 41
216 A1249 LEU L + 0 0 -76.2 131.8 178.5 172.3 21.6 123.7 0 0.0 235 -3.8 0 0.0 0 0.0 12 50
217 A1250 LYS K S S S+ 0 0 -106.8 -23.9 179.3 6.4 77.0 55.4 195 -0.6 237 -0.7 0 0.0 0 0.0 10 39
218 A1251 THR T S S S- 0 0 -151.8 163.9 178.2 -126.2 71.0 164.6 0 0.0 0 0.0 0 0.0 0 0.0 11 43
219 A1252 LEU L - 0 0 -114.1 147.4 179.4 -120.1 28.5 151.3 0 0.0 0 0.0 0 0.0 0 0.0 11 54
220 A1253 PRO P - 0 0 -73.3 178.6 176.1 -62.2 59.0 101.2 0 0.0 0 0.0 0 0.0 0 0.0 11 44
221 A1254 ASP D S S S- 0 0 -60.5 133.2 -176.7 -115.6 74.6 118.8 0 0.0 200 -0.7 0 0.0 201 -0.7 9 39
222 A1255 LEU L - 0 0 -75.6 162.1 179.0 -82.2 30.3 102.3 241 -0.5 0 0.0 0 0.0 0 0.0 13 53
223 A1256 PRO P t > T - 0 0 -60.1 131.0 -179.4 -125.9 46.0 118.2 0 0.0 226 -2.5 0 0.0 0 0.0 14 50
224 A1257 PRO P T T 3 TS+ 0 0 -52.4 -27.6 -179.4 39.1 109.0 39.6 0 0.0 0 0.0 0 0.0 0 0.0 10 37
225 A1258 SER S T T 3 TS+ 0 0 -110.9 22.5 180.0 151.8 82.0 83.8 0 0.0 0 0.0 0 0.0 0 0.0 12 41
226 A1259 LEU L t < T + 0 0 -54.2 133.6 179.7 172.5 14.8 105.5 223 -2.5 0 0.0 0 0.0 0 0.0 16 55
227 A1260 GLU E e + 0 0 -113.1 -36.8 -178.8 36.0 64.7 45.8 207 -2.8 248 -3.0 0 0.0 247 -2.8 11 49
228 A1261 ALA A E E Aij + 208 248 -127.2 123.4 179.0 175.7 60.0 168.2 207 -3.7 209 -3.1 0 0.0 0 0.0 12 55
229 A1262 LEU L E E Aij + 209 249 -128.7 114.1 177.1 175.7 1.6 165.4 248 -3.3 250 -3.5 0 0.0 231 -0.6 14 65
230 A1263 ASN N E E Aij + 210 250 -119.1 110.4 178.9 150.4 17.8 163.5 209 -3.3 211 -3.6 0 0.0 212 -0.6 12 65
231 A1264 VAL V e + 0 0 -127.1 32.7 179.8 165.8 25.0 98.8 250 -3.3 0 0.0 229 -0.6 0 0.0 16 66
232 A1265 ARG R + 0 0 -52.0 139.9 178.9 16.8 60.0 101.3 0 0.0 213 -3.5 0 0.0 0 0.0 12 56
233 A1266 ASP D S S S+ 0 0 55.0 75.5 176.5 117.5 92.4 9.1 252 -3.0 214 -1.0 0 0.0 0 0.0 11 51
234 A1267 ASN N S S S- 0 0 -144.6 -165.7 -177.4 -94.2 77.6 135.8 253 -1.1 0 0.0 0 0.0 0 0.0 15 48
235 A1268 TYR Y + 0 0 -115.5 42.1 -178.3 149.8 65.0 100.3 216 -3.8 0 0.0 0 0.0 0 0.0 11 43
236 A1269 LEU L + 0 0 -82.1 130.4 178.5 165.0 20.3 126.6 0 0.0 255 -2.8 0 0.0 0 0.0 13 49
237 A1270 THR T S S S+ 0 0 -110.3 -21.1 -178.8 21.3 76.0 57.4 217 -0.7 0 0.0 0 0.0 0 0.0 10 40
238 A1271 ASP D - 0 0 -143.7 165.3 178.4 -141.3 66.3 158.8 0 0.0 0 0.0 0 0.0 0 0.0 6 44
239 A1272 LEU L - 0 0 -127.0 146.6 179.1 -116.7 27.1 160.4 0 0.0 0 0.0 0 0.0 0 0.0 8 57
240 A1273 PRO P - 0 0 -72.0 177.0 178.3 -55.3 66.4 103.4 0 0.0 0 0.0 0 0.0 0 0.0 9 42
241 A1274 GLU E - 0 0 -51.4 134.8 -178.9 -124.4 68.1 107.3 0 0.0 222 -0.5 0 0.0 0 0.0 6 35
242 A1275 LEU L - 0 0 -91.2 128.0 179.4 -115.1 18.1 137.5 0 0.0 0 0.0 0 0.0 0 0.0 9 50
243 A1276 PRO P t > T - 0 0 -56.1 139.8 -179.9 -131.2 19.8 108.4 0 0.0 246 -2.1 0 0.0 0 0.0 12 43
244 A1277 GLN Q T T 3 TS+ 0 0 -69.0 -11.2 178.9 70.1 107.1 50.4 0 0.0 0 0.0 0 0.0 0 0.0 11 39
245 A1278 SER S T T 3 TS+ 0 0 -78.8 -9.9 -178.4 115.8 72.6 54.0 0 0.0 0 0.0 0 0.0 0 0.0 11 40
246 A1279 LEU L t < T + 0 0 -67.2 115.4 -179.7 154.3 25.4 117.9 243 -2.1 0 0.0 0 0.0 0 0.0 15 50
247 A1280 THR T e + 0 0 -113.8 -19.5 -179.3 50.6 65.1 56.0 227 -2.8 268 -3.4 0 0.0 267 -2.7 12 47
248 A1281 PHE F E E Ajk + 228 268 -127.1 116.8 -179.6 169.6 63.2 165.5 227 -3.0 229 -3.3 0 0.0 0 0.0 12 54
249 A1282 LEU L E E Ajk + 229 269 -132.4 117.8 177.7 177.3 9.5 163.8 268 -3.0 270 -3.1 0 0.0 251 -0.6 13 65
250 A1283 ASP D E E Ajk + 230 270 -120.3 106.4 179.0 148.8 19.8 158.1 229 -3.5 231 -3.3 0 0.0 0 0.0 12 65
251 A1284 VAL V e + 0 0 -120.4 23.5 -179.6 143.7 29.8 91.2 270 -3.0 0 0.0 249 -0.6 0 0.0 17 66
252 A1285 SER S + 0 0 -62.6 156.2 179.6 25.4 60.7 102.9 270 -0.8 233 -3.0 0 0.0 0 0.0 13 59
253 A1286 GLU E S S S+ 0 0 54.4 44.9 175.0 112.1 95.8 26.2 272 -2.7 234 -1.1 0 0.0 0 0.0 12 48
254 A1287 ASN N S S S- 0 0 -120.9 -156.7 -178.6 -98.1 82.0 115.2 0 0.0 0 0.0 0 0.0 0 0.0 16 48
255 A1288 ILE I + 0 0 -125.1 43.3 178.5 150.5 60.1 99.4 236 -2.8 0 0.0 0 0.0 0 0.0 10 43
256 A1289 PHE F - 0 0 -73.8 130.1 178.3 -167.5 30.3 125.2 0 0.0 275 -3.3 0 0.0 0 0.0 11 46
257 A1290 SER S S e S- 0 0 -93.0 -6.8 178.7 -21.6 77.2 60.7 0 0.0 277 -3.4 0 0.0 278 -0.6 10 39
258 A1291 GLY G E E Bl - 278 0 179.0 174.5 177.6 -110.1 62.1 166.0 0 0.0 0 0.0 0 0.0 0 0.0 10 47
259 A1292 LEU L E E Bl - 279 0 -127.5 107.9 -178.2 -177.9 24.8 163.8 278 -1.4 280 -1.7 0 0.0 0 0.0 10 49
260 A1293 SER S S S S+ 0 0 -75.9 -31.6 -179.1 18.5 70.7 36.0 0 0.0 0 0.0 0 0.0 0 0.0 6 35
261 A1294 GLU E - 0 0 -142.9 152.0 177.3 -166.1 58.2 171.1 0 0.0 0 0.0 0 0.0 0 0.0 6 43
262 A1295 LEU L - 0 0 -136.0 140.9 179.7 -95.9 40.9 171.8 0 0.0 0 0.0 0 0.0 0 0.0 11 54
263 A1296 PRO P t > T - 0 0 -53.5 142.0 -179.4 -124.0 34.9 105.9 0 0.0 266 -1.5 0 0.0 0 0.0 12 48
264 A1297 PRO P T T 3 TS+ 0 0 -63.8 -19.7 -179.0 41.7 109.8 47.0 0 0.0 285 -0.6 0 0.0 0 0.0 8 39
265 A1298 ASN N T T 3 TS+ 0 0 -114.8 18.8 -179.5 143.2 79.7 83.3 0 0.0 0 0.0 0 0.0 0 0.0 12 37
266 A1299 LEU L t < T + 0 0 -62.9 128.3 178.1 175.4 21.0 114.3 263 -1.5 0 0.0 0 0.0 0 0.0 17 51
267 A1300 TYR Y e + 0 0 -99.0 -37.9 -176.5 35.9 69.2 40.9 247 -2.7 288 -3.3 0 0.0 287 -2.7 10 47
268 A1301 TYR Y E E Akm + 248 288 -126.5 127.2 177.4 174.9 58.6 164.8 247 -3.4 249 -3.0 0 0.0 0 0.0 13 57
269 A1302 LEU L E E Akm + 249 289 -131.0 119.1 175.9 179.0 3.4 169.1 288 -2.8 290 -3.6 0 0.0 271 -0.6 14 67
270 A1303 ASN N E E Akm + 250 290 -118.3 107.2 179.5 148.6 21.0 164.2 249 -3.1 251 -3.0 0 0.0 252 -0.8 12 65
271 A1304 ALA A e + 0 0 -124.4 23.8 -179.4 145.6 27.9 92.6 290 -4.2 0 0.0 269 -0.6 0 0.0 16 67
272 A1305 SER S + 0 0 -63.4 154.7 177.4 23.2 57.9 102.6 290 -0.6 253 -2.7 0 0.0 0 0.0 13 57
273 A1306 SER S S S S+ 0 0 55.7 45.6 175.9 112.7 93.0 27.3 292 -2.8 0 0.0 0 0.0 0 0.0 11 48
274 A1307 ASN N S S S- 0 0 -116.6 -152.5 178.1 -101.8 84.5 105.4 293 -0.6 0 0.0 0 0.0 0 0.0 15 50
275 A1308 GLU E + 0 0 -128.5 37.2 -178.4 166.5 56.8 100.7 256 -3.3 0 0.0 0 0.0 0 0.0 12 43
276 A1309 ILE I + 0 0 -60.2 114.8 179.1 172.5 13.9 112.6 0 0.0 295 -2.5 0 0.0 0 0.0 14 51
277 A1310 ARG R S S S+ 0 0 -95.4 -22.1 -179.7 13.1 71.0 49.5 257 -3.4 297 -0.7 0 0.0 0 0.0 10 41
278 A1311 SER S E E Bl - 258 0 -155.5 147.5 179.0 -142.4 64.9 171.9 257 -0.6 259 -1.4 0 0.0 0 0.0 12 46
279 A1312 LEU L E E Bl - 259 0 -111.9 137.4 177.3 -128.5 22.7 156.6 0 0.0 0 0.0 0 0.0 0 0.0 12 58
280 A1313 CYS C e - 0 0 -69.5 175.4 178.9 -61.2 58.0 100.9 259 -1.7 0 0.0 0 0.0 0 0.0 10 40
281 A1314 ASP D - 0 0 -59.0 146.8 -179.5 -118.3 61.8 107.1 0 0.0 0 0.0 0 0.0 0 0.0 8 38
282 A1315 LEU L - 0 0 -91.8 138.6 179.6 -108.8 25.5 135.5 301 -0.6 0 0.0 0 0.0 0 0.0 11 53
283 A1316 PRO P t > T - 0 0 -63.5 138.1 -179.9 -124.4 25.3 114.2 0 0.0 286 -2.5 0 0.0 0 0.0 11 43
284 A1317 PRO P T T 3 TS+ 0 0 -58.0 -14.1 179.8 66.0 110.9 46.8 0 0.0 305 -0.5 0 0.0 0 0.0 10 38
285 A1318 SER S T T 3 TS+ 0 0 -79.4 -18.3 -177.2 120.0 73.6 47.5 264 -0.6 0 0.0 0 0.0 0 0.0 11 36
286 A1319 LEU L t < T + 0 0 -55.7 120.8 179.2 164.9 28.0 105.0 283 -2.5 0 0.0 0 0.0 0 0.0 15 53
287 A1320 GLU E e + 0 0 -106.8 -33.2 178.5 35.8 67.9 44.8 267 -2.7 308 -3.7 0 0.0 307 -2.8 12 47
288 A1321 GLU E E E Amn + 268 308 -129.4 124.1 178.5 179.7 60.8 167.2 267 -3.3 269 -2.8 0 0.0 290 -0.5 13 58
289 A1322 LEU L E E Amn + 269 309 -122.0 115.6 176.9 177.6 1.2 166.9 308 -3.5 310 -3.8 0 0.0 291 -0.6 14 68
290 A1323 ASN N E E Amn + 270 310 -119.4 105.6 178.7 146.2 21.7 159.9 269 -3.6 271 -4.2 288 -0.5 272 -0.6 13 69
291 A1324 VAL V e + 0 0 -124.7 28.3 179.5 155.4 29.0 96.6 310 -3.2 0 0.0 289 -0.6 0 0.0 16 68
292 A1325 SER S + 0 0 -56.2 147.7 177.5 20.4 58.3 101.9 310 -0.5 273 -2.8 0 0.0 0 0.0 13 57
293 A1326 ASN N S S S+ 0 0 54.7 62.1 177.1 117.4 94.5 15.2 312 -3.2 274 -0.6 0 0.0 0 0.0 12 48
294 A1327 ASN N S S S- 0 0 -132.8 -158.5 -178.9 -99.0 77.0 121.6 313 -1.2 0 0.0 0 0.0 0 0.0 15 51
295 A1328 LYS K + 0 0 -124.6 37.7 179.9 146.8 63.2 97.5 276 -2.5 0 0.0 0 0.0 0 0.0 10 44
296 A1329 LEU L + 0 0 -76.9 126.4 177.1 177.4 25.2 125.8 0 0.0 315 -2.8 0 0.0 0 0.0 12 51
297 A1330 ILE I S S S+ 0 0 -101.8 -7.9 179.9 23.0 79.5 61.2 277 -0.7 317 -1.2 0 0.0 0 0.0 10 40
298 A1331 GLU E - 0 0 -158.2 140.1 177.9 -142.8 69.2 168.5 0 0.0 0 0.0 0 0.0 0 0.0 11 47
299 A1332 LEU L - 0 0 -100.1 148.2 179.4 -115.3 31.3 140.6 0 0.0 0 0.0 0 0.0 0 0.0 11 60
300 A1333 PRO P - 0 0 -73.7 174.5 178.9 -60.1 57.9 104.0 0 0.0 0 0.0 0 0.0 0 0.0 9 49
301 A1334 ALA A - 0 0 -52.6 136.2 -179.6 -118.1 64.3 106.7 0 0.0 282 -0.6 0 0.0 0 0.0 8 38
302 A1335 LEU L - 0 0 -84.1 129.2 179.7 -113.9 25.2 132.9 0 0.0 0 0.0 0 0.0 0 0.0 11 54
303 A1336 PRO P t > T - 0 0 -59.8 136.0 179.9 -125.6 21.8 111.0 0 0.0 306 -2.4 0 0.0 0 0.0 12 43
304 A1337 PRO P T T 3 TS+ 0 0 -57.1 -17.7 179.2 59.3 111.6 44.2 0 0.0 325 -0.5 0 0.0 0 0.0 10 40
305 A1338 ARG R T T 3 TS+ 0 0 -83.9 -14.1 -178.2 123.5 76.5 49.7 284 -0.5 0 0.0 0 0.0 0 0.0 11 38
306 A1339 LEU L t < T + 0 0 -52.6 119.6 179.3 166.0 27.3 104.0 303 -2.4 0 0.0 0 0.0 0 0.0 16 53
307 A1340 GLU E e + 0 0 -106.1 -30.5 -179.4 41.0 65.5 44.8 287 -2.8 328 -3.7 0 0.0 327 -2.6 11 46
308 A1341 ARG R E E Ano + 288 328 -126.6 118.7 177.9 179.5 60.3 165.5 287 -3.7 289 -3.5 0 0.0 310 -0.6 12 55
309 A1342 LEU L E E Ano + 289 329 -119.6 110.5 177.3 173.7 3.6 162.1 328 -3.5 330 -3.6 0 0.0 311 -0.6 13 68
310 A1343 ILE I E E Ano + 290 330 -115.9 104.9 -179.1 141.2 22.1 161.3 289 -3.8 291 -3.2 308 -0.6 292 -0.5 13 65
311 A1344 ALA A e + 0 0 -132.4 25.0 178.9 141.8 26.7 91.7 330 -2.7 0 0.0 309 -0.6 0 0.0 16 67
312 A1345 SER S + 0 0 -64.3 161.5 179.1 34.8 56.6 101.3 330 -1.0 293 -3.2 0 0.0 0 0.0 13 51
313 A1346 PHE F S S S+ 0 0 55.3 54.2 177.8 111.7 94.1 18.1 332 -2.5 294 -1.2 0 0.0 0 0.0 11 44
314 A1347 ASN N S S S- 0 0 -136.8 -172.6 -179.4 -102.4 81.0 136.0 333 -1.2 0 0.0 0 0.0 0 0.0 14 49
315 A1348 HIS H + 0 0 -112.4 43.2 -179.4 154.3 59.4 104.4 296 -2.8 0 0.0 0 0.0 0 0.0 12 43
316 A1349 LEU L - 0 0 -77.0 126.5 177.4 -178.3 27.1 125.8 0 0.0 0 0.0 0 0.0 0 0.0 12 47
317 A1350 ALA A S S S+ 0 0 -87.8 -29.6 -179.7 16.4 81.8 42.5 297 -1.2 337 -3.3 0 0.0 338 -0.7 11 33
318 A1351 GLU E - 0 0 -143.8 148.8 176.1 -135.2 69.3 172.3 0 0.0 0 0.0 0 0.0 0 0.0 11 39
319 A1352 VAL V - 0 0 -99.4 131.0 -180.0 -111.9 42.5 152.7 0 0.0 0 0.0 0 0.0 0 0.0 12 56
320 A1353 PRO P - 0 0 -57.2 166.7 178.9 -64.0 54.9 96.2 0 0.0 0 0.0 0 0.0 0 0.0 10 50
321 A1354 GLU E - 0 0 -53.3 128.6 -178.4 -119.6 64.7 108.0 0 0.0 0 0.0 0 0.0 0 0.0 8 40
322 A1355 LEU L - 0 0 -78.5 136.1 179.6 -112.8 22.1 122.4 0 0.0 0 0.0 0 0.0 0 0.0 12 48
323 A1356 PRO P t > T - 0 0 -65.0 147.6 -177.5 -117.5 27.5 111.6 0 0.0 326 -1.8 0 0.0 0 0.0 12 41
324 A1357 GLN Q T T 3 TS+ 0 0 -65.3 -10.2 179.2 50.6 112.1 56.9 0 0.0 0 0.0 0 0.0 0 0.0 8 33
325 A1358 ASN N T T 3 TS+ 0 0 -109.5 9.8 -179.9 137.2 75.9 75.9 304 -0.5 0 0.0 0 0.0 0 0.0 11 32
326 A1359 LEU L t < T + 0 0 -60.4 123.8 -179.6 176.0 25.0 113.5 323 -1.8 0 0.0 0 0.0 0 0.0 16 43
327 A1360 LYS K e + 0 0 -98.8 -33.3 -177.5 37.5 64.7 41.3 307 -2.6 348 -3.4 0 0.0 347 -2.5 10 38
328 A1361 GLN Q E E Aop + 308 348 -131.0 129.4 178.5 176.4 54.4 167.7 307 -3.7 309 -3.5 0 0.0 0 0.0 12 45
329 A1362 LEU L E E Aop + 309 349 -130.8 105.1 177.4 168.2 6.2 157.9 348 -3.3 350 -3.1 0 0.0 331 -0.6 14 55
330 A1363 HIS H E E Aop + 310 350 -118.0 97.2 -179.4 142.6 19.4 154.8 309 -3.6 311 -2.7 0 0.0 312 -1.0 12 53
331 A1364 VAL V e + 0 0 -124.2 27.4 178.5 155.6 25.7 93.6 350 -2.8 0 0.0 329 -0.6 0 0.0 15 57
332 A1365 GLU E + 0 0 -54.1 143.6 177.6 23.8 57.8 100.4 0 0.0 313 -2.5 0 0.0 0 0.0 11 41
333 A1366 TYR Y S S S+ 0 0 58.7 65.8 177.3 128.7 83.7 11.2 352 -1.0 314 -1.2 0 0.0 0 0.0 10 38
334 A1367 ASN N S S S- 0 0 -142.9 140.2 179.7 -112.9 72.0 165.8 352 -1.5 336 -3.1 0 0.0 0 0.0 13 41
335 A1368 PRO P + 0 0 -73.8 55.1 -179.9 178.3 52.6 105.1 0 0.0 0 0.0 0 0.0 0 0.0 10 32
336 A1369 LEU L - 0 0 -63.4 122.1 178.7 -155.4 29.3 117.0 334 -3.1 0 0.0 0 0.0 0 0.0 12 34
337 A1370 ARG R S S S- 0 0 -68.4 -22.5 -179.8 -10.5 83.1 40.3 317 -3.3 0 0.0 0 0.0 0 0.0 7 23
338 A1371 GLU E S S S- 0 0 -169.0 155.1 178.6 -96.2 80.9 163.6 317 -0.7 0 0.0 0 0.0 0 0.0 6 27
339 A1372 PHE F - 0 0 -78.3 144.3 179.9 -114.1 46.7 124.3 0 0.0 0 0.0 0 0.0 0 0.0 9 35
340 A1373 PRO P - 0 0 -74.0 161.8 178.0 -81.6 44.1 110.8 0 0.0 0 0.0 0 0.0 0 0.0 9 43
341 A1374 ASP D - 0 0 -61.3 131.9 -179.2 -130.8 51.1 117.2 0 0.0 0 0.0 0 0.0 0 0.0 6 32
342 A1375 ILE I - 0 0 -93.2 114.4 179.6 -129.8 14.6 142.4 0 0.0 0 0.0 0 0.0 0 0.0 8 36
343 A1376 PRO P t > T - 0 0 -57.4 147.9 -179.8 -118.4 21.5 105.9 0 0.0 346 -1.7 0 0.0 0 0.0 10 32
344 A1377 GLU E T T 3 TS+ 0 0 -59.7 -23.4 -179.7 68.7 113.2 40.1 0 0.0 0 0.0 0 0.0 0 0.0 6 22
345 A1378 SER S T T 3 TS+ 0 0 -66.5 -29.0 -179.1 108.2 71.0 37.1 0 0.0 0 0.0 0 0.0 0 0.0 9 27
346 A1379 VAL V t < T + 0 0 -56.3 114.8 179.6 162.6 33.6 109.4 343 -1.7 0 0.0 0 0.0 0 0.0 12 34
347 A1380 GLU E + 0 0 -101.5 -34.1 -177.8 47.3 68.0 44.0 327 -2.5 349 -0.6 0 0.0 0 0.0 7 25
348 A1381 ASP D E E Ap S+ 328 0 -116.8 106.2 -178.4 169.8 72.3 156.8 327 -3.4 329 -3.3 0 0.0 0 0.0 8 31
349 A1382 LEU L E E Ap + 329 0 -124.2 136.3 177.6 167.2 11.6 161.9 347 -0.6 0 0.0 0 0.0 0 0.0 8 37
350 A1383 ARG R E E Ap + 330 0 -146.5 118.2 179.2 161.9 9.9 159.9 329 -3.1 331 -2.8 0 0.0 0 0.0 8 37
351 A1384 MET M + 0 0 -138.9 140.7 179.8 172.5 6.9 176.0 0 0.0 0 0.0 0 0.0 0 0.0 11 40
352 A1385 ASN N 0 0 -152.6 117.0 -179.5 999.9 999.9 153.4 0 0.0 334 -1.5 0 0.0 333 -1.0 8 29
353 A1386 SER S 0 0 -87.9 999.9 999.9 999.9 999.9 110.1 0 0.0 0 0.0 0 0.0 0 0.0 8 26
1jl5A.pdb
1JL5 TOXIN MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand HHHHHHHHHHHHHTS TTS HHHHHHHHHHHHHHT SEEE TTS S S TT SEEE SS SS TT EEE SS S S TT Kabs/Sand
chirality -++++++++++++++--++-+-++++++++++++++---+--++-+-+-+------++++--++++-+++------++++-+++++-+++------+++ chirality
bends SSSSSSSSSSSSSSS SSS SSSSSSSSSSSSS S SS S S SS S SS SS SS SS S S SS bends
turns TTTTTTTTTTTTTTTTTTTT TTTTTTTTTTTTTTTTT TTTT TTTT TTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33<>33< >33< >33< >33< >33< 3-turns
bridge-2 bbb ccc bridge-2
bridge-1 aaa aaa bbb bridge-1
sheets AAA AAA AAA sheets
4-turns >>>>XXXXXXX<<<< >>>>XXXXXXXX<<<< 4-turns
summary hHHHHHHHHHHHHHhttTTt hHHHHHHHHHHHHHHhteEEEeTTt S S tTTteEEEe SS SS tTTteEEEe SS S S tTTt summary
sequence KSKTEYYNAWSEWERNAPPGNGEQREMAVSRLRDCLDRQAHELELNNLGLSSLPELPPHLESLVASCNSLTELPELPQSLKSLLVDNNNLKALSDLPPLL sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEE SS SS TT TT EEE SS S TT EEE SS SS TT TT EEE SS SS TT EEE SS SS Kabs/Sand
chirality +-+++++-+-----++++-++++++++++-+-+------+++++-++++-+-+---++++-++++--++++-+-+------++++--++++-+-----++ chirality
bends SS SS SS SS SS S SS SS SS SS SS SS SS SS SS SS bends
turns TTTTTTT TTTT TTTTTTT TTTT T turns
5-turns 5-turns
3-turns >33X33< >33< >33X33< >33< > 3-turns
bridge-2 ddd eee fff ggg hhh bridge-2
bridge-1 ccc ddd eee fff ggg bridge-1
sheets AAA AAA AAA AAA AAA sheets
4-turns 4-turns
summary eEEEe SS SS tTTtTTteEEEe SS S tTTteEEEe SS SS tTTtTTteEEEe SS SS tTTteEEEe SS SS t summary
sequence EYLGVSNNQLEKLPELQNSSFLKIIDVDNNSLKKLPDLPPSLEFIAAGNNQLEELPELQNLPFLTAIYADNNSLKKLPDLPLSLESIVAGNNILEELPEL sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand TT TT EEE SS SS S TT EEE SS S TT EEE SS SEES TT EEE SS SEE TT EEE SS S Kabs/Sand
chirality +++++++++++++-+++------++++++++++-+++------++++++++++-+----+---++++++++++-+++------++++++++++-+++--- chirality
bends SS SS SS SS S SS SS S SS SS S S SS SS S SS SS S bends
turns TTTTTT TTTT TTTT TTTT TTTT turns
5-turns 5-turns
3-turns 33X33< >33< >33< >33< >33< 3-turns
bridge-2 iii jjj kkk mmm nnn bridge-2
bridge-1 hhh iii jjj ll kkk ll mmm bridge-1
sheets AAA AAA AAA BB AAA BB AAA sheets
4-turns 4-turns
summary TTtTTteEEEe SS SS S tTTteEEEe SS S tTTteEEEe SS eEES tTTteEEEe SS SEEe tTTteEEEe SS S summary
sequence QNLPFLTTIYADNNLLKTLPDLPPSLEALNVRDNYLTDLPELPQSLTFLDVSENIFSGLSELPPNLYYLNASSNEIRSLCDLPPSLEELNVSNNKLIELP sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand TT EEE SS S TT EEE SS SS TT EEE Kabs/Sand
chirality ---++++++++++-+-+------++++++++++-+--------++++++++ chirality
bends SS SS S SS SS SS SS S bends
turns TTTT TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >33< 3-turns
bridge-2 ooo ppp bridge-2
bridge-1 nnn ooo ppp bridge-1
sheets AAA AAA AAA sheets
4-turns 4-turns
summary tTTteEEEe SS S tTTteEEEe SS SS tTTt EEE summary
sequence ALPPRLERLIASFNHLAEVPELPQNLKQLHVEYNPLREFPDIPESVEDLRMNS sequence
310 320 330 340 350