Secondary structure calculation program - copyright by David Keith Smith, 1989
1j83A.pdb
1J83 HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 178
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 A1027 GLN Q 0 0 999.9 37.1 179.7 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 5 32
2 A1028 PRO P - 0 0 -70.0 154.2 179.6 -150.5 999.9 110.8 0 0.0 0 0.0 0 0.0 0 0.0 12 38
3 A1029 THR T - 0 0 -129.2 133.9 178.8 -120.4 14.2 172.0 0 0.0 22 -2.5 0 0.0 0 0.0 10 38
4 A1030 ALA A - 0 0 -63.8 154.8 179.9 -96.2 43.2 106.3 0 0.0 0 0.0 0 0.0 0 0.0 12 36
5 A1031 PRO P - 0 0 -71.9 163.8 178.4 -167.7 27.3 105.7 0 0.0 0 0.0 0 0.0 0 0.0 11 41
6 A1032 LYS K S S S+ 0 0 -118.2 -30.2 -178.9 27.8 79.8 54.9 0 0.0 0 0.0 0 0.0 0 0.0 7 29
7 A1033 ASP D + 0 0 -141.0 113.9 178.8 156.6 50.8 160.9 0 0.0 0 0.0 0 0.0 0 0.0 6 29
8 A1034 PHE F t > T + 0 0 -124.4 31.3 -178.4 127.0 35.0 95.1 0 0.0 11 -1.6 0 0.0 0 0.0 10 38
9 A1035 SER S T T 3 T + 0 0 -64.9 -17.2 -180.0 65.9 63.5 49.9 0 0.0 0 0.0 0 0.0 0 0.0 5 25
10 A1036 SER S T T 3 TS- 0 0 -80.2 -16.5 179.7 -125.9 105.0 48.2 0 0.0 0 0.0 0 0.0 0 0.0 6 24
11 A1037 GLY G S t < TS+ 0 0 83.3 7.4 178.1 61.1 82.5 55.2 8 -1.6 0 0.0 0 0.0 0 0.0 7 35
12 A1038 PHE F S S S- 0 0 -154.9 167.4 -178.9 -76.0 100.5 163.5 0 0.0 14 -1.0 0 0.0 0 0.0 11 47
13 A1039 TRP W B B A + 174 0 -75.2 101.9 177.9 148.3 56.5 126.0 174 -2.0 174 -1.7 0 0.0 0 0.0 11 59
14 A1040 ASP D - 0 0 -108.5 -8.3 178.1 -146.5 42.6 59.5 12 -1.0 0 0.0 0 0.0 0 0.0 11 44
15 A1041 PHE F t > T + 0 0 51.7 23.4 -179.4 133.7 55.1 44.6 0 0.0 18 -0.9 0 0.0 0 0.0 14 45
16 A1042 ASN N T T 3 T + 0 0 -84.1 4.0 179.7 71.2 55.9 64.8 0 0.0 0 0.0 0 0.0 0 0.0 8 35
17 A1043 ASP D T T 3 TS- 0 0 -101.8 12.8 179.2 -108.6 112.4 75.6 0 0.0 0 0.0 0 0.0 0 0.0 9 32
18 A1044 GLY G S t < TS+ 0 0 76.8 3.4 -179.1 105.7 85.4 61.1 15 -0.9 0 0.0 0 0.0 0 0.0 9 33
19 A1045 THR T S S S- 0 0 -109.8 173.9 178.3 -117.7 83.0 124.7 0 0.0 0 0.0 0 0.0 0 0.0 14 43
20 A1046 THR T t > T - 0 0 -88.3 6.4 -179.5 -130.1 49.6 69.5 0 0.0 23 -2.3 0 0.0 0 0.0 15 51
21 A1047 GLN Q T T 3 TS- 0 0 45.4 42.4 177.8 -41.2 72.3 33.8 0 0.0 0 0.0 0 0.0 0 0.0 15 53
22 A1048 GLY G T T 3 TS+ 0 0 99.5 -18.7 -178.0 131.6 106.1 82.4 3 -2.5 71 -1.7 0 0.0 0 0.0 15 54
23 A1049 PHE F t < T + 0 0 -77.0 142.0 178.7 134.5 17.5 115.3 20 -2.3 0 0.0 0 0.0 0 0.0 15 63
24 A1050 GLY G E E AA - 68 0 -166.1 172.3 179.0 -56.8 63.3 160.6 68 -1.7 68 -2.5 0 0.0 0 0.0 12 49
25 A1051 VAL V E E AA - 67 0 -63.5 135.6 -179.2 -113.4 63.4 114.9 0 0.0 0 0.0 0 0.0 0 0.0 12 47
26 A1052 ASN N e > T - 0 0 -71.8 141.4 -179.9 -125.7 14.4 116.4 66 -3.2 29 -2.0 0 0.0 0 0.0 11 42
27 A1053 PRO P T T 3 TS+ 0 0 -58.6 -25.1 -179.8 48.1 112.0 41.0 0 0.0 0 0.0 0 0.0 0 0.0 4 28
28 A1054 ASP D T T 3 TS+ 0 0 -99.9 10.8 179.5 129.4 81.8 74.3 0 0.0 0 0.0 0 0.0 0 0.0 5 27
29 A1055 SER S t < T - 0 0 -68.0 136.8 179.9 -144.1 56.1 115.8 26 -2.0 0 0.0 0 0.0 0 0.0 11 37
30 A1056 PRO P S S S+ 0 0 -75.3 -12.5 179.3 49.8 91.3 51.4 0 0.0 0 0.0 0 0.0 0 0.0 8 30
31 A1057 ILE I + 0 0 -128.4 130.5 -177.3 167.8 58.6 174.7 0 0.0 0 0.0 0 0.0 0 0.0 11 38
32 A1058 THR T + 0 0 -117.3 -22.0 -178.2 86.7 55.0 48.9 0 0.0 34 -1.5 0 0.0 0 0.0 7 37
33 A1059 ALA A + 0 0 -77.4 43.3 -179.9 118.1 63.8 97.2 0 0.0 0 0.0 0 0.0 0 0.0 6 35
34 A1060 ILE I - 0 0 -112.7 130.3 179.6 -136.2 59.7 158.5 32 -1.5 0 0.0 0 0.0 0 0.0 12 47
35 A1061 ASN N E E BB - 46 0 -88.5 135.9 179.1 -173.6 18.6 134.6 46 -1.4 46 -2.1 0 0.0 0 0.0 8 46
36 A1062 VAL V E E BB + 45 0 -130.0 115.2 -177.4 141.3 23.1 166.5 0 0.0 0 0.0 0 0.0 0 0.0 14 53
37 A1063 GLU E E E BB - 44 0 -147.8 167.1 176.6 -101.0 53.1 159.7 44 -2.3 44 -2.7 0 0.0 39 -0.6 11 47
38 A1064 ASN N E E BB + 43 0 -95.2 122.8 178.4 172.4 42.1 148.1 0 0.0 0 0.0 0 0.0 0 0.0 12 45
39 A1065 ALA A E E BB > T - 42 0 -133.6 123.8 179.2 -15.8 66.9 172.5 42 -2.3 42 -0.7 37 -0.6 0 0.0 8 36
40 A1066 ASN N T T 3 TS- 0 0 49.9 50.1 178.9 -51.4 127.6 27.0 0 0.0 0 0.0 0 0.0 0 0.0 5 32
41 A1067 ASN N T T 3 TS+ 0 0 60.0 34.7 178.2 90.6 121.7 37.5 0 0.0 0 0.0 0 0.0 0 0.0 11 37
42 A1068 ALA A E E BB < TS- 39 0 -148.3 166.2 179.9 -98.6 85.0 160.3 39 -0.7 39 -2.3 0 0.0 44 -0.9 12 46
43 A1069 LEU L E E BBC - 38 171 -94.5 103.2 -179.1 -159.7 38.7 143.2 171 -2.8 171 -2.2 0 0.0 0 0.0 13 54
44 A1070 LYS K E E BBC - 37 170 -87.6 126.2 -179.6 -168.5 6.4 135.6 37 -2.7 37 -2.3 42 -0.9 46 -0.6 13 57
45 A1071 ILE I E E BBC - 36 169 -116.8 113.1 -177.0 -165.1 14.8 164.3 169 -2.9 169 -1.6 0 0.0 0 0.0 14 63
46 A1072 SER S E E BBC + 35 168 -108.9 151.5 177.6 15.9 53.0 138.2 35 -2.1 35 -1.4 44 -0.6 0 0.0 10 50
47 A1073 ASN N e > T + 0 0 70.8 23.6 179.1 141.2 65.7 49.8 167 -2.1 51 -1.9 0 0.0 0 0.0 12 38
48 A1074 LEU L T T 4 >TS+ 0 0 -59.5 -45.5 -178.9 42.3 76.1 23.6 0 0.0 53 -2.9 0 0.0 0 0.0 18 51
49 A1075 ASN N T T 4 >5TS+ 0 0 -68.6 -48.9 -179.9 49.5 114.1 18.1 166 -0.6 52 -1.7 0 0.0 0 0.0 12 37
50 A1076 SER S T T 4 35TS+ 0 0 -59.6 -32.5 -179.4 49.6 112.1 36.6 0 0.0 0 0.0 0 0.0 0 0.0 7 26
51 A1077 LYS K T T < 35TS- 0 0 -90.6 6.6 179.2 -107.2 119.7 70.5 47 -1.9 0 0.0 0 0.0 0 0.0 9 32
52 A1078 GLY G T T <5TS+ 0 0 79.7 13.9 178.6 131.8 79.3 50.2 49 -1.7 54 -1.2 0 0.0 0 0.0 9 37
53 A1079 SER S t T + 0 0 -106.5 32.5 178.4 120.4 55.0 90.2 0 0.0 63 -2.1 0 0.0 0 0.0 8 35
61 A1087 PHE F G G > T + 0 0 -62.3 -19.5 179.0 84.4 60.3 43.3 0 0.0 64 -2.4 0 0.0 0 0.0 17 47
62 A1088 TRP W G G 3 TS+ 0 0 -55.6 -20.7 -179.6 62.1 80.8 45.0 0 0.0 0 0.0 0 0.0 0 0.0 7 41
63 A1089 ALA A G G < TS+ 0 0 -82.0 -13.3 -178.1 85.0 93.4 50.7 60 -2.1 0 0.0 0 0.0 0 0.0 8 44
64 A1090 ASN N S g < TS- 0 0 -90.2 169.2 179.1 -81.9 90.3 109.7 61 -2.4 0 0.0 0 0.0 0 0.0 15 55
65 A1091 VAL V E E A D - 0 162 -62.8 151.0 177.6 -138.0 39.4 105.6 162 -0.8 162 -1.9 0 0.0 0 0.0 17 54
66 A1092 ARG R E E A D - 0 161 -115.1 130.1 179.4 -172.8 18.6 165.0 0 0.0 26 -3.2 0 0.0 0 0.0 14 54
67 A1093 ILE I E E AAD + 25 160 -123.8 130.6 -178.8 178.0 9.6 171.7 160 -2.9 160 -3.2 0 0.0 0 0.0 13 59
68 A1094 SER S E E AA - 24 0 -136.0 158.1 -178.6 -120.1 38.8 160.2 24 -2.5 24 -1.7 0 0.0 70 -1.0 12 56
69 A1095 ALA A t > T + 0 0 -91.5 54.6 -178.4 152.5 49.3 111.0 0 0.0 72 -1.7 0 0.0 0 0.0 11 55
70 A1096 ASP D T T 3 TS+ 0 0 -57.5 -29.3 179.1 34.3 76.4 42.4 68 -1.0 0 0.0 0 0.0 0 0.0 10 38
71 A1097 ILE I T T 3 TS+ 0 0 -117.9 29.7 178.0 105.3 85.5 88.6 22 -1.7 0 0.0 0 0.0 0 0.0 10 34
72 A1098 TRP W t < T - 0 0 -69.3 -52.9 177.9 -173.9 52.9 16.8 69 -1.7 0 0.0 0 0.0 0 0.0 11 46
73 A1099 GLY G + 0 0 70.4 7.9 179.4 98.5 45.5 56.8 0 0.0 0 0.0 0 0.0 0 0.0 9 35
74 A1100 GLN Q - 0 0 -112.5 -170.8 -180.0 -136.0 59.5 115.7 0 0.0 0 0.0 0 0.0 0 0.0 6 38
75 A1101 SER S - 0 0 -152.1 153.4 180.0 -156.1 6.9 176.8 0 0.0 0 0.0 0 0.0 0 0.0 8 41
76 A1102 ILE I E E AE - 156 0 -133.5 123.2 178.1 -139.7 17.1 172.3 156 -1.7 156 -2.8 0 0.0 78 -0.7 9 49
77 A1103 ASN N E E AE + 155 0 -81.0 116.7 -179.2 173.0 26.2 137.3 0 0.0 0 0.0 0 0.0 0 0.0 7 42
78 A1104 ILE I e > T + 0 0 -113.7 22.1 179.7 148.5 16.8 83.9 154 -3.0 81 -2.5 76 -0.7 0 0.0 12 46
79 A1105 TYR Y T T 3 TS+ 0 0 -58.5 129.2 179.6 12.5 77.0 111.4 0 0.0 0 0.0 0 0.0 0 0.0 11 35
80 A1106 GLY G T T 3 TS+ 0 0 86.3 -7.4 179.5 131.1 96.4 69.5 148 -2.7 0 0.0 0 0.0 0 0.0 7 29
81 A1107 ASP D t < T + 0 0 -77.6 156.2 179.5 178.2 30.9 114.8 78 -2.5 0 0.0 0 0.0 0 0.0 9 38
82 A1108 THR T e + 0 0 -134.0 -6.1 -178.8 61.5 58.4 66.5 177 -2.2 138 -1.6 0 0.0 0 0.0 11 37
83 A1109 LYS K E E BFG - 177 137 -134.2 146.2 176.2 -166.5 47.4 164.9 177 -2.4 177 -2.4 0 0.0 85 -0.5 11 44
84 A1110 LEU L E E BFG 176 136 -122.8 108.2 -178.0 999.9 999.9 168.4 136 -2.6 136 -3.1 0 0.0 0 0.0 10 57
85!A1111 THR T E E BF 175 0 -115.4 999.9 999.9 999.9 999.9 144.0 175 -2.8 175 -2.7 83 -0.5 0 0.0 12 45
86!A1113 ASP D E E B* 0 0 999.9 138.6 177.5 999.9 999.9 999.9 0 0.0 172 -1.9 0 0.0 88 -0.5 11 53
87 A1114 VAL V E E BFH - 171 132 -115.8 122.4 -178.1 -171.3 999.9 169.8 132 -2.8 132 -2.3 0 0.0 0 0.0 11 62
88 A1115 ILE I E E BFH + 170 131 -120.1 146.9 179.6 159.2 12.7 154.5 170 -3.3 170 -2.3 86 -0.5 0 0.0 12 58
89 A1116 ALA A E E B H - 0 130 -157.8 159.6 179.9 -112.6 49.9 169.9 130 -2.2 130 -3.2 0 0.0 0 0.0 12 50
90 A1117 PRO P S S S+ 0 0 -70.4 -15.6 179.3 12.4 106.2 46.5 0 0.0 0 0.0 0 0.0 0 0.0 9 38
91 A1118 THR T S S S- 0 0 -150.6 163.6 179.5 -69.6 106.0 161.0 0 0.0 0 0.0 0 0.0 0 0.0 6 31
92 A1119 PRO P + 0 0 -59.6 140.3 -179.2 173.6 62.7 111.3 0 0.0 0 0.0 0 0.0 0 0.0 13 36
93 A1120 VAL V - 0 0 -139.7 174.8 176.5 -111.3 35.0 147.0 0 0.0 0 0.0 0 0.0 0 0.0 12 47
94 A1121 ASN N e + 0 0 -111.9 128.4 -179.5 177.3 38.4 164.6 0 0.0 165 -1.4 0 0.0 0 0.0 12 51
95 A1122 VAL V E E AIJ - 117 164 -136.8 138.8 179.1 -166.0 14.3 175.7 117 -2.7 117 -2.6 0 0.0 0 0.0 12 64
96 A1123 SER S E E AIJ - 116 163 -124.0 132.2 179.8 -179.9 10.9 169.6 163 -2.9 163 -2.6 0 0.0 0 0.0 16 64
97 A1124 ILE I E E AIJ - 115 162 -139.2 134.2 177.7 -178.3 11.1 173.6 115 -2.7 115 -3.0 0 0.0 0 0.0 12 64
98 A1125 ALA A E E A J - 0 161 -121.4 147.2 -178.5 -155.9 19.0 158.4 161 -1.7 161 -2.9 0 0.0 0 0.0 15 60
99 A1126 ALA A E E A J - 0 160 -134.7 151.4 177.8 -171.3 22.4 162.3 0 0.0 0 0.0 0 0.0 0 0.0 11 66
100 A1127 ILE I E E A * - 0 0 -134.4 89.1 179.3 -161.7 15.7 142.7 159 -2.5 0 0.0 0 0.0 0 0.0 13 64
101 A1128 PRO P E E A * - 0 0 -67.1 151.2 -179.8 -152.9 17.5 116.4 0 0.0 0 0.0 0 0.0 0 0.0 12 69
102 A1129 GLN Q E E A J - 0 158 -129.9 151.1 178.7 -179.0 16.6 161.1 158 -2.8 157 -2.9 0 0.0 158 -1.2 14 52
103 A1130 SER S E E A J - 0 156 -136.5 175.7 -179.5 -90.1 46.0 146.1 106 -2.0 0 0.0 0 0.0 0 0.0 13 40
104 A1131 SER S S e S+ 0 0 -56.0 -45.2 -178.7 24.9 126.6 26.4 155 -0.5 0 0.0 0 0.0 0 0.0 9 30
105 A1132 THR T S S S+ 0 0 -101.2 -3.4 179.7 57.7 121.2 61.4 0 0.0 0 0.0 0 0.0 0 0.0 5 28
106 A1133 HIS H + 0 0 -128.8 86.1 -177.8 159.2 56.1 139.2 0 0.0 103 -2.0 0 0.0 0 0.0 9 36
107 A1134 GLY G + 0 0 -84.6 -15.0 -178.8 18.9 58.5 50.0 0 0.0 0 0.0 0 0.0 0 0.0 8 32
108 A1135 TRP W + 0 0 -162.9 149.1 178.0 159.8 42.1 169.3 0 0.0 0 0.0 0 0.0 0 0.0 8 36
109 A1136 GLY G - 0 0 -162.9 127.0 179.1 -115.2 42.2 151.2 0 0.0 0 0.0 0 0.0 0 0.0 8 35
110 A1137 ASN N - 0 0 -68.3 125.5 179.5 -116.2 38.7 122.1 0 0.0 0 0.0 0 0.0 0 0.0 8 36
111 A1138 PRO P - 0 0 -60.4 143.2 179.4 -143.9 13.3 110.0 0 0.0 0 0.0 0 0.0 0 0.0 12 45
112 A1139 THR T S S S- 0 0 -78.1 -32.8 179.6 -13.1 75.7 32.4 140 -1.7 0 0.0 0 0.0 0 0.0 9 34
113 A1140 ARG R - 0 0 -165.0 156.6 176.6 -116.6 61.2 171.9 140 -1.5 0 0.0 0 0.0 0 0.0 10 43
114 A1141 ALA A - 0 0 -92.7 151.8 178.6 -131.8 31.8 132.8 58 -1.9 0 0.0 0 0.0 0 0.0 15 51
115 A1142 ILE I E E AI - 97 0 -105.7 137.3 -178.5 -153.4 22.7 152.1 97 -3.0 97 -2.7 0 0.0 0 0.0 12 47
116 A1143 ARG R E E AI - 96 0 -117.9 147.1 174.3 -164.8 15.5 149.7 0 0.0 0 0.0 0 0.0 0 0.0 11 51
117 A1144 VAL V E E AI - 95 0 -121.7 133.6 -178.3 -157.6 21.3 171.1 95 -2.6 95 -2.7 0 0.0 0 0.0 13 45
118 A1145 TRP W g > > T - 0 0 -108.8 171.8 -178.3 -91.9 35.5 127.5 0 0.0 121 -2.7 0 0.0 122 -0.5 10 38
119 A1146 THR T G G 4 > TS+ 0 0 -50.9 -37.6 -179.2 58.6 123.9 31.2 0 0.0 122 -1.3 0 0.0 0 0.0 8 33
120 A1147 ASN N G G 4 3 TS+ 0 0 -71.0 -7.7 179.6 61.1 98.1 55.6 0 0.0 0 0.0 0 0.0 0 0.0 5 23
121 A1148 ASN N G G 4 < TS+ 0 0 -93.8 -10.6 -179.3 99.3 83.2 56.1 118 -2.7 0 0.0 0 0.0 0 0.0 9 29
122 A1149 PHE F g < < T - 0 0 -84.8 134.3 -179.4 -153.3 59.0 129.1 119 -1.3 0 0.0 118 -0.5 0 0.0 12 36
123 A1150 VAL V E E BK - 131 0 -108.0 133.2 179.3 -116.8 21.1 151.7 131 -3.0 131 -2.1 0 0.0 0 0.0 8 26
124 A1151 ALA A E E BK - 130 0 -67.2 132.4 -179.7 -150.6 34.0 118.1 0 0.0 0 0.0 0 0.0 0 0.0 8 23
125 A1152 GLN Q e > T - 0 0 -102.4 165.6 -179.2 -99.6 29.1 127.4 129 -3.2 128 -2.5 0 0.0 0 0.0 8 19
126 A1153 THR T T T 3 TS+ 0 0 -54.6 -27.9 -179.4 56.2 121.9 40.3 0 0.0 0 0.0 0 0.0 0 0.0 5 14
127 A1154 ASP D T T 3 TS- 0 0 -88.1 6.1 179.2 -106.4 120.1 68.5 0 0.0 0 0.0 0 0.0 0 0.0 4 15
128 A1155 GLY G S t < TS+ 0 0 91.1 -16.1 179.2 112.9 86.2 76.3 125 -2.5 0 0.0 0 0.0 0 0.0 7 16
129 A1156 THR T e - 0 0 -80.7 178.4 -179.3 -120.8 63.1 102.9 0 0.0 125 -3.2 0 0.0 0 0.0 11 31
130 A1157 TYR Y E E BHK - 89 124 -125.9 147.2 -179.1 -168.1 22.6 160.4 89 -3.2 89 -2.2 0 0.0 0 0.0 13 35
131 A1158 LYS K E E BHK - 88 123 -138.6 142.5 178.2 -179.4 6.6 172.6 123 -2.1 123 -3.0 0 0.0 0 0.0 13 41
132 A1159 ALA A E E BH - 87 0 -135.3 151.4 178.8 -125.7 26.0 164.3 87 -2.3 87 -2.8 0 0.0 0 0.0 11 41
133 A1160 THR T - 0 0 -100.7 130.0 179.8 -165.9 22.8 150.2 0 0.0 0 0.0 0 0.0 0 0.0 9 41
134 A1161 LEU L - 0 0 -118.7 128.4 -178.4 -169.0 4.4 165.1 0 0.0 0 0.0 0 0.0 0 0.0 10 52
135 A1162 THR T - 0 0 -125.8 129.4 178.7 -169.3 9.9 165.3 0 0.0 0 0.0 0 0.0 0 0.0 8 47
136 A1163 ILE I E E BG - 84 0 -113.2 124.8 -179.2 -157.4 16.7 162.9 84 -3.1 84 -2.6 0 0.0 0 0.0 14 50
137 A1164 SER S E E >BG > T - 83 0 -99.2 170.2 179.1 -104.4 35.1 120.0 0 0.0 140 -2.3 0 0.0 141 -0.7 10 44
138 A1165 THR T T e 4 3 TS+ 0 0 -66.0 -9.7 178.8 66.1 121.6 52.5 82 -1.6 0 0.0 0 0.0 0 0.0 12 44
139 A1166 ASN N T T 4 3 TS+ 0 0 -86.7 -9.8 179.9 46.8 101.4 56.2 0 0.0 0 0.0 0 0.0 0 0.0 8 35
140 A1167 ASP D T T 4 < TS+ 0 0 -105.2 -13.0 -178.5 43.8 115.7 57.5 137 -2.3 112 -1.7 0 0.0 113 -1.5 12 43
141 A1168 SER S h X > T - 0 0 -139.8 101.6 -179.7 -163.1 61.9 147.5 137 -0.7 145 -2.2 0 0.0 144 -0.8 17 46
142 A1169 PRO P H H > 3 TS+ 0 0 -49.2 -43.5 -179.0 49.8 94.6 31.9 0 0.0 146 -2.5 0 0.0 0 0.0 12 39
143 A1170 ASN N H H > 3 TS+ 0 0 -69.7 -29.7 177.7 55.4 107.0 33.9 0 0.0 147 -2.4 0 0.0 0 0.0 16 48
144 A1171 PHE F H H > < TS+ 0 0 -64.4 -47.0 179.3 45.6 111.0 18.3 141 -0.8 148 -2.7 0 0.0 0 0.0 12 55
145 A1172 ASN N H H X TS+ 0 0 -61.4 -43.1 -178.9 53.2 111.1 23.4 141 -2.2 149 -1.3 0 0.0 0 0.0 11 46
146 A1173 THR T H H < TS+ 0 0 -59.1 -47.4 -179.6 40.9 113.9 21.9 142 -2.5 0 0.0 0 0.0 0 0.0 9 42
147 A1174 ILE I H H < > TS+ 0 0 -67.9 -44.9 -178.8 54.7 112.4 22.2 143 -2.4 150 -1.2 0 0.0 0 0.0 17 47
148 A1175 ALA A H H < 3 TS+ 0 0 -63.5 -19.3 -178.8 40.8 114.7 46.3 144 -2.7 80 -2.7 0 0.0 0 0.0 14 47
149 A1176 THR T T h < 3 TS+ 0 0 -111.0 4.0 -179.8 96.6 90.1 69.6 145 -1.3 151 -0.9 0 0.0 0 0.0 9 34
150 A1177 ASP D t X T - 0 0 -99.8 99.3 -179.5 -172.3 49.1 144.0 147 -1.2 153 -1.3 0 0.0 0 0.0 9 29
151 A1178 ALA A T T 3 TS+ 0 0 -58.8 -27.6 -179.5 54.5 87.2 38.3 149 -0.9 0 0.0 0 0.0 0 0.0 7 23
152 A1179 ALA A T T 3 TS+ 0 0 -81.9 -18.1 178.4 13.4 127.6 48.3 0 0.0 0 0.0 0 0.0 0 0.0 4 20
153 A1180 ASP D t < T + 0 0 -159.1 79.5 -178.5 140.2 68.9 117.5 150 -1.3 0 0.0 0 0.0 0 0.0 9 30
154 A1181 SER S e + 0 0 -109.5 23.9 -177.2 117.4 41.0 87.6 0 0.0 78 -3.0 0 0.0 156 -0.7 13 38
155 A1182 VAL V E E AE - 77 0 -104.7 114.2 179.2 -145.8 56.0 147.3 0 0.0 104 -0.5 0 0.0 0 0.0 12 41
156 A1183 VAL V E E AEJ + 76 103 -74.4 128.4 -179.1 170.6 22.7 125.6 76 -2.8 76 -1.7 154 -0.7 0 0.0 13 57
157 A1184 THR T E E A * 0 0 -119.4 -2.9 177.3 999.9 999.9 66.5 102 -2.9 0 0.0 0 0.0 0 0.0 11 45
158!A1185 ASN N E E A J 0 102 -172.0 999.9 999.9 999.9 999.9 162.5 102 -1.2 102 -2.8 0 0.0 0 0.0 12 54
159!A1187 ILE I E E A * 0 0 999.9 130.1 178.2 999.9 999.9 999.9 0 0.0 100 -2.5 0 0.0 0 0.0 12 61
160 A1188 LEU L E E ADJ - 67 99 -118.8 134.6 177.1 -152.6 999.9 163.7 67 -3.2 67 -2.9 0 0.0 162 -0.6 10 80
161 A1189 PHE F E E ADJ - 66 98 -102.7 121.1 -176.7 -168.6 24.1 159.4 98 -2.9 98 -1.7 0 0.0 0 0.0 14 70
162 A1190 VAL V E E ADJ + 65 97 -123.8 125.6 178.6 168.1 15.1 161.9 65 -1.9 65 -0.8 160 -0.6 0 0.0 16 75
163 A1191 GLY G E E A J + 0 96 -130.6 147.2 179.4 157.9 7.8 164.5 96 -2.6 96 -2.9 0 0.0 0 0.0 16 63
164 A1192 SER S E E A J - 0 95 -162.4 158.4 178.6 -131.5 46.9 170.6 53 -1.8 0 0.0 0 0.0 0 0.0 15 59
165 A1193 ASN N S e S+ 0 0 -90.9 -0.1 -178.7 82.0 90.7 64.8 94 -1.4 0 0.0 0 0.0 0 0.0 10 43
166 A1194 SER S - 0 0 -111.1 146.5 179.1 -149.9 68.1 145.5 0 0.0 49 -0.6 0 0.0 0 0.0 10 45
167 A1195 ASP D S e S+ 0 0 -91.4 8.0 179.7 50.1 90.4 72.5 0 0.0 47 -2.1 0 0.0 0 0.0 11 39
168 A1196 ASN N E E BC + 46 0 -152.5 102.3 176.8 134.5 64.9 141.2 0 0.0 0 0.0 0 0.0 0 0.0 11 45
169 A1197 ILE I E E BC - 45 0 -139.1 163.0 178.5 -153.1 29.8 158.7 45 -1.6 45 -2.9 0 0.0 0 0.0 12 57
170 A1198 SER S E E BCF - 44 88 -138.3 150.3 177.9 -149.9 3.8 167.7 88 -2.3 88 -3.3 0 0.0 0 0.0 11 62
171 A1199 LEU L E E BCF + 43 87 -117.4 145.2 178.7 171.8 22.2 157.7 43 -2.2 43 -2.8 0 0.0 0 0.0 12 69
172 A1200 ASP D E E B * + 0 0 -151.0 159.3 178.8 23.0 51.8 169.1 86 -1.9 0 0.0 0 0.0 0 0.0 13 51
173 A1201 ASN N E E B * - 0 0 50.1 52.7 178.7 -175.7 64.8 26.1 0 0.0 175 -0.7 0 0.0 0 0.0 10 45
174 A1202 ILE I E E BA* + 13 0 -79.4 115.1 -176.7 156.0 21.8 135.4 13 -1.7 13 -2.0 0 0.0 0 0.0 11 60
175 A1203 LYS K E E B F - 0 85 -146.3 158.1 178.2 -122.3 44.5 167.3 85 -2.7 85 -2.8 173 -0.7 0 0.0 9 51
176 A1204 PHE F E E B F + 0 84 -100.4 137.1 -179.1 155.9 41.6 144.9 0 0.0 0 0.0 0 0.0 0 0.0 11 48
177 A1205 THR T E E B F 0 83 -147.7 178.7 177.1 999.9 999.9 151.2 83 -2.4 83 -2.4 0 0.0 82 -2.2 9 36
178 A1206 LYS K 0 0 -104.8 999.9 999.9 999.9 999.9 80.9 0 0.0 0 0.0 0 0.0 0 0.0 6 25
1j83A.pdb
1J83 HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand S TTSSB TTSS TT EE TT S EEEEETTEEEEE TTTTT SSS GGGSEEEE TT EE TT EEEEEEESS EEEEEE Kabs/Sand
chirality ----++++-+-+-++-+---++---++-++++--+-+--+----+++++-+++++-++++++---+-+++-+---++++++- -+-+-+-+------ chirality
bends S SSS SSS SS SS S SSS SSSSS SSS SSS SS SS SS bends
turns TTTT TTTT TTTT TTTT TTTT TTTTTTT TTTTT TTTT TTTT turns
5-turns >5555< 5-turns
3-turns >33< >33< >33< >33< >33< >33< >>3<< >33< >33< 3-turns
bridge-2 CCCC DDD GG HHH JJJJJ* bridge-2
bridge-1 A AA BBBBB BBBBB AA EE FFF*FF III bridge-1
sheets AA BBBBB BBBBB AAAA AA BBBBBBB AAAAAA sheets
4-turns >444< 4-turns
summary S tTTtSB tTTtStTTtEEeTTtS EEEEETTEEEEEeTTTTTt SSSgGGGgEEEEtTTt EEeTTteEEEEEEESS eEEEEEE summary
sequence QPTAPKDFSSGFWDFNDGTTQGFGVNPDSPITAINVENANNALKISNLNSKGSNDLSEGNFWANVRISADIWGQSINIYGDTKLTDVIAPTPVNVSIAAI sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEESS S EEE GGG EE TTS EEE EETTT HHHHHHHT TT EEEEEEEEEES SEEEEEEEEEE Kabs/Sand
chirality ---+++++----------+++----+-+---------+++-++++++++-++++-+ --++-+-++--++-+-+ chirality
bends SS S SSS SSS SSS SSSSSSSS SS S S bends
turns TTTTT TTTT TTTTTTTTTTTTTTTTT turns
5-turns 5-turns
3-turns >>3<< >33< >33<>33< >33X33< 3-turns
bridge-2 *JJ KK J*J*JJJJJ FF***FFF bridge-2
bridge-1 III KK HHH GG EE DDD CCCC A bridge-1
sheets AAA AAA BB BBB BB AAAAAAAAAA BBBBBBBBBB sheets
4-turns >444< >444X>>>X<<<< 4-turns
summary EEEeS S EEEgGGGgEEeTTteEEE EEeTThHHHHHHHhtTTteEEEEEEEEEEe eEEEEEEEEEE summary
sequence PQSSTHGWGNPTRAIRVWTNNFVAQTDGTYKATLTISTNDSPNFNTIATDAADSVVTNILFVGSNSDNISLDNIKFTK sequence
110 120 130 140 150 160 170
Messages
chain break between 85(A1111 ) and 86(A1113 )
chain break between 158(A1185 ) and 159(A1187 )