Secondary structure calculation program - copyright by David Keith Smith, 1989
1fm2B.pdb
1FM2 HYDROLASE MOL_ID: 1; MOL_ID: 1;
Sequence length - 508
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 B 170 SER S 0 0 999.9 150.6 178.0 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 13 67
2 B 171 ASN N E E AA - 21 0 -121.3 157.2 178.5 -175.9 999.9 150.7 21 -2.6 21 -0.9 0 0.0 0 0.0 15 71
3 B 172 SER S E E AA + 20 0 -156.8 130.5 179.3 178.2 2.6 160.1 0 0.0 236 -1.6 0 0.0 0 0.0 16 75
4 B 173 TRP W E E AAB - 19 235 -135.4 141.0 176.6 -179.3 6.8 174.2 19 -0.9 19 -2.5 0 0.0 0 0.0 13 84
5 B 174 ALA A E E AAB - 18 234 -139.2 125.4 -178.8 -161.4 13.9 170.3 234 -1.8 234 -2.0 0 0.0 0 0.0 16 78
6 B 175 VAL V E E AAB - 17 233 -116.6 130.7 -179.9 -129.9 13.7 161.6 17 -2.6 17 -1.6 0 0.0 0 0.0 14 67
7 B 176 ALA A e > T - 0 0 -76.0 151.9 -179.9 -109.1 27.2 113.8 232 -2.7 10 -1.8 0 0.0 0 0.0 17 55
8 B 177 PRO P G G > TS+ 0 0 -46.0 -43.7 -178.6 59.5 114.9 35.6 0 0.0 11 -1.7 0 0.0 0 0.0 13 44
9 B 178 GLY G G G 3 TS+ 0 0 -63.1 -24.1 -179.3 53.6 102.0 42.0 0 0.0 0 0.0 0 0.0 0 0.0 8 37
10 B 179 LYS K G G < TS+ 0 0 -91.6 3.1 -179.7 78.8 101.3 67.4 7 -1.8 281 -2.2 0 0.0 0 0.0 12 41
11 B 180 THR T B B a < TS- 281 0 -110.9 163.3 179.8 -130.1 77.5 135.2 8 -1.7 0 0.0 0 0.0 0 0.0 14 44
12 B 181 ALA A S S S+ 0 0 -76.6 -42.0 -178.5 36.3 107.8 26.8 281 -3.0 0 0.0 0 0.0 0 0.0 10 25
13 B 182 ASN N S S S- 0 0 -89.0 -12.3 179.4 -114.2 110.0 54.0 0 0.0 0 0.0 0 0.0 0 0.0 6 30
14 B 183 GLY G S S S+ 0 0 87.7 20.9 178.8 120.0 75.0 44.1 0 0.0 0 0.0 0 0.0 0 0.0 9 36
15 B 184 ASN N - 0 0 -120.7 140.6 -179.6 -107.1 66.2 162.0 0 0.0 0 0.0 0 0.0 0 0.0 13 46
16 B 185 ALA A e - 0 0 -63.3 151.7 179.8 -147.3 30.7 103.9 0 0.0 452 -2.7 0 0.0 0 0.0 18 62
17 B 186 LEU L E E AAC - 6 451 -122.5 145.4 -179.6 -166.7 11.2 158.6 6 -1.6 6 -2.6 0 0.0 0 0.0 14 69
18 B 187 LEU L E E AA* - 5 0 -137.0 140.2 177.7 -159.6 8.1 174.1 450 -2.2 0 0.0 0 0.0 0 0.0 14 73
19 B 188 LEU L E E AA* - 4 0 -120.0 124.3 176.8 -167.0 0.6 167.2 4 -2.5 4 -0.9 0 0.0 21 -0.6 12 74
20 B 189 GLN Q E E AAC + 3 449 -106.1 124.4 -175.0 153.0 25.2 161.7 449 -2.8 449 -2.2 0 0.0 0 0.0 14 76
21 B 190 ASN N E E AA + 2 0 -154.9 60.0 -179.9 174.4 12.8 106.2 2 -0.9 2 -2.6 19 -0.6 0 0.0 13 74
22 B 191 PRO P e - 0 0 -74.0 142.5 178.7 -148.1 18.7 116.9 0 0.0 446 -0.6 0 0.0 24 -0.5 14 62
23 B 192 HIS H E E BD + 445 0 -114.0 120.4 179.5 140.9 33.8 161.7 0 0.0 0 0.0 0 0.0 0 0.0 11 60
24 B 193 LEU L E E BD - 444 0 -149.9 167.4 179.5 -62.1 54.7 161.6 444 -1.1 444 -0.9 22 -0.5 0 0.0 11 49
25 B 194 SER S E E BD - 443 0 -52.4 142.8 179.1 -144.0 32.8 98.4 0 0.0 0 0.0 0 0.0 0 0.0 10 36
26 B 195 TRP W S e S+ 0 0 -85.7 -8.7 -178.7 32.4 98.0 56.5 442 -1.9 0 0.0 0 0.0 0 0.0 12 45
27 B 196 THR T S S S+ 0 0 -118.5 -33.3 -179.3 106.9 81.5 43.3 0 0.0 0 0.0 0 0.0 0 0.0 7 37
28 B 197 THR T g > T - 0 0 -54.8 114.4 -177.3 -142.9 62.9 108.8 0 0.0 31 -1.7 0 0.0 0 0.0 7 22
29 B 198 ASP D G G > TS+ 0 0 -49.5 -49.7 -178.6 48.8 95.3 29.2 0 0.0 32 -1.6 0 0.0 0 0.0 5 26
30 B 199 TYR Y G G 3 TS+ 0 0 -71.7 -6.9 178.0 56.6 108.5 53.2 0 0.0 0 0.0 0 0.0 0 0.0 7 23
31 B 200 PHE F G G < TS+ 0 0 -100.5 2.5 -179.9 119.4 78.9 68.7 28 -1.7 0 0.0 0 0.0 0 0.0 11 39
32 B 201 THR T e < T - 0 0 -73.0 129.1 179.1 -142.3 55.9 122.2 29 -1.6 51 -2.5 0 0.0 0 0.0 12 43
33 B 202 TYR Y E E CE - 50 0 -92.9 152.2 -179.3 -160.0 11.1 129.2 0 0.0 0 0.0 0 0.0 0 0.0 11 54
34 B 203 TYR Y E E CE - 49 0 -134.3 132.6 -179.7 -140.7 9.7 176.3 49 -2.4 49 -1.3 0 0.0 0 0.0 10 52
35 B 204 GLU E E E CE + 48 0 -95.2 135.5 -179.8 151.5 34.0 139.8 0 0.0 0 0.0 0 0.0 0 0.0 9 53
36 B 205 ALA A E E CE - 47 0 -157.4 167.4 -178.8 -141.1 34.5 167.9 47 -2.2 47 -2.2 0 0.0 0 0.0 7 47
37 B 206 HIS H E E CE - 46 0 -139.1 120.3 -180.0 -167.9 15.8 169.1 0 0.0 0 0.0 0 0.0 0 0.0 9 46
38 B 207 LEU L E E CE + 45 0 -114.3 133.8 -179.5 179.3 7.1 159.7 45 -3.0 45 -2.4 0 0.0 0 0.0 8 35
39 B 208 VAL V E E CE + 44 0 -138.1 127.6 177.7 155.9 9.4 172.0 0 0.0 0 0.0 0 0.0 0 0.0 8 30
40 B 209 THR T e - 0 0 -133.7 177.3 179.7 -92.8 59.0 140.9 43 -2.7 0 0.0 0 0.0 0 0.0 6 19
41 B 210 PRO P S S S+ 0 0 -66.0 -25.0 -177.5 37.8 125.5 34.0 0 0.0 0 0.0 0 0.0 0 0.0 4 13
42 B 211 ASP D S S S+ 0 0 -101.4 -16.8 179.4 16.5 121.7 50.9 0 0.0 0 0.0 0 0.0 0 0.0 5 17
43 B 212 PHE F e - 0 0 -155.1 161.5 178.6 -160.6 48.4 173.3 0 0.0 40 -2.7 0 0.0 0 0.0 8 30
44 B 213 GLU E E E CE + 39 0 -143.5 137.7 -179.9 175.7 13.9 173.3 0 0.0 0 0.0 0 0.0 0 0.0 10 39
45 B 214 ILE I E E CE - 38 0 -146.7 137.7 178.8 -175.3 5.8 173.2 38 -2.4 38 -3.0 0 0.0 0 0.0 13 46
46 B 215 TYR Y E E CEF + 37 60 -131.4 143.7 178.6 71.8 36.2 168.5 60 -2.1 60 -1.9 0 0.0 0 0.0 13 59
47 B 216 GLY G E E CEF - 36 59 150.4 -172.8 -178.8 -58.4 65.8 159.1 36 -2.2 36 -2.2 0 0.0 0 0.0 12 59
48 B 217 ALA A E E CEF + 35 58 -112.7 154.8 179.3 165.7 37.8 141.4 58 -1.6 58 -2.9 0 0.0 0 0.0 13 59
49 B 218 THR T E E CE - 34 0 -156.9 163.0 179.6 -81.2 45.4 163.4 34 -1.3 34 -2.4 0 0.0 0 0.0 12 50
50 B 219 GLN Q E E CE > T - 33 0 -73.0 138.8 -178.7 -93.7 60.3 121.9 0 0.0 53 -2.1 0 0.0 0 0.0 11 44
51 B 220 ILE I T e 3 TS+ 0 0 -53.2 139.2 -179.6 30.5 111.7 100.0 32 -2.5 0 0.0 0 0.0 0 0.0 9 33
52 B 221 GLY G T T 3 TS+ 0 0 96.5 -18.4 178.8 117.3 90.0 79.2 0 0.0 0 0.0 0 0.0 0 0.0 5 22
53 B 222 LEU L t < T - 0 0 -86.7 130.1 -179.8 -154.2 54.8 137.0 50 -2.1 0 0.0 0 0.0 0 0.0 7 29
54 B 223 PRO P S S S+ 0 0 -80.5 -3.2 179.8 62.5 76.9 61.5 0 0.0 0 0.0 0 0.0 0 0.0 5 31
55 B 224 VAL V S S S- 0 0 -125.4 146.7 -179.0 -116.6 86.5 161.0 0 0.0 57 -0.7 0 0.0 0 0.0 8 40
56 B 225 ILE I - 0 0 -86.7 112.8 -179.3 -175.9 24.4 136.1 0 0.0 0 0.0 0 0.0 0 0.0 13 46
57 B 226 ARG R S S S+ 0 0 -75.4 -37.8 178.6 47.2 80.8 31.2 55 -0.7 59 -0.9 0 0.0 0 0.0 12 63
58 B 227 PHE F E E CF S+ 48 0 -105.6 82.6 -176.9 148.5 90.6 137.3 48 -2.9 48 -1.6 0 0.0 0 0.0 12 67
59 B 228 ALA A E E CF + 47 0 -122.9 163.2 177.5 164.6 24.9 140.3 57 -0.9 65 -2.8 0 0.0 0 0.0 13 69
60 B 229 PHE F E E CF + 46 0 -159.7 164.9 177.6 173.7 5.1 161.6 46 -1.9 46 -2.1 0 0.0 0 0.0 11 71
61 B 230 ASN N - 0 0 -154.9 -159.5 -179.4 -59.4 59.9 139.7 0 0.0 0 0.0 0 0.0 0 0.0 10 62
62 B 231 GLN Q 0 0 -69.0 -18.1 -177.1 999.9 999.9 43.5 0 0.0 0 0.0 0 0.0 0 0.0 8 48
63!B 232 ARG R 0 0 -101.5 999.9 999.9 999.9 999.9 29.5 0 0.0 178 -2.9 0 0.0 0 0.0 9 46
64!B 234 GLY G e 0 0 999.9 152.5 178.5 999.9 999.9 999.9 0 0.0 176 -1.8 0 0.0 0 0.0 12 72
65 B 235 ILE I E E DG - 175 0 -140.2 164.5 177.6 -166.1 999.9 159.4 59 -2.8 0 0.0 0 0.0 0 0.0 14 77
66 B 236 THR T E E DG - 174 0 -146.7 161.0 -177.4 -143.1 11.3 163.7 174 -1.8 174 -2.2 0 0.0 0 0.0 14 69
67 B 237 ASN N E E DG - 173 0 -131.6 151.7 175.6 -179.8 13.2 159.8 0 0.0 0 0.0 0 0.0 0 0.0 14 63
68 B 238 THR T E E DG - 172 0 -142.4 154.2 179.5 -96.7 40.9 163.6 172 -1.8 172 -3.0 0 0.0 0 0.0 14 60
69 B 239 VAL V + 0 0 -74.8 132.6 178.7 173.0 36.6 125.2 0 0.0 0 0.0 0 0.0 0 0.0 9 47
70 B 240 ASN N 0 0 -116.1 -6.7 179.2 999.9 999.9 64.9 0 0.0 0 0.0 0 0.0 0 0.0 10 52
71!B 241 GLY G 0 0 64.6 999.9 999.9 999.9 999.9 37.9 0 0.0 0 0.0 0 0.0 0 0.0 5 43
72!B 243 VAL V 0 0 999.9 82.6 -178.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 9 49
73 B 244 GLY G e + 0 0 -92.8 7.3 179.3 52.3 999.9 71.3 0 0.0 140 -3.0 0 0.0 0 0.0 12 53
74 B 245 ALA A E E EH - 139 0 -141.6 156.0 179.3 -150.9 63.7 166.3 0 0.0 0 0.0 0 0.0 0 0.0 8 49
75 B 246 THR T E E EH - 138 0 -130.1 132.2 177.3 -152.5 5.9 174.5 138 -2.1 138 -2.8 0 0.0 77 -0.6 12 55
76 B 247 ASN N E E EHi - 137 204 -104.6 119.4 -179.6 -160.8 18.4 157.8 203 -0.5 205 -2.3 0 0.0 0 0.0 12 42
77 B 248 TYR Y E E EHi - 136 205 -104.7 139.4 178.4 -133.9 15.2 147.3 136 -3.0 136 -2.3 75 -0.6 79 -0.6 13 48
78 B 249 ARG R E E EHi - 135 206 -89.3 119.0 -179.2 -147.0 28.1 142.9 205 -2.3 207 -2.3 0 0.0 0 0.0 13 46
79 B 250 LEU L e - 0 0 -91.3 147.2 177.7 -140.1 8.5 129.1 134 -2.8 81 -0.9 77 -0.6 0 0.0 13 50
80 B 251 THR T e - 0 0 -105.0 96.7 -179.2 -150.0 25.1 149.8 0 0.0 87 -3.3 0 0.0 0 0.0 9 39
81 B 252 LEU L E E FJ + 86 0 -68.7 139.7 -179.9 161.1 26.4 114.9 79 -0.9 0 0.0 0 0.0 0 0.0 9 37
82 B 253 GLN Q E E FJ > T - 85 0 -165.5 124.3 179.0 -11.0 58.7 147.9 85 -2.4 85 -1.7 0 0.0 0 0.0 8 24
83 B 254 ASP D T T 3 TS- 0 0 53.6 49.5 179.0 -48.8 126.9 26.4 0 0.0 0 0.0 0 0.0 0 0.0 6 15
84 B 255 GLY G T T 3 TS+ 0 0 79.0 -13.5 179.4 56.8 133.4 73.0 0 0.0 0 0.0 0 0.0 0 0.0 6 21
85 B 256 GLY G E E FJ < TS- 82 0 -124.4 -149.7 179.3 -89.7 89.1 107.0 82 -1.7 82 -2.4 0 0.0 0 0.0 10 35
86 B 257 TYR Y E E FJK - 81 93 -135.7 143.3 -179.6 -109.5 33.5 172.4 93 -2.2 93 -3.3 0 0.0 0 0.0 15 39
87 B 258 LEU L E E F K + 0 92 -74.1 124.0 -179.8 169.7 42.4 124.9 80 -3.3 0 0.0 0 0.0 0 0.0 13 35
88 B 259 TYR Y E E F K> T - 0 91 -140.2 123.2 -179.3 -17.3 65.5 168.2 91 -3.2 91 -2.0 0 0.0 0 0.0 11 36
89 B 260 ASP D T T 3 TS- 0 0 48.7 47.0 178.6 -49.1 129.1 26.8 208 -2.5 0 0.0 0 0.0 0 0.0 7 25
90 B 261 GLY G T T 3 TS+ 0 0 77.4 0.2 -179.9 91.0 123.7 63.7 0 0.0 0 0.0 0 0.0 0 0.0 7 20
91 B 262 GLN Q E E FK < TS- 88 0 -132.1 146.8 179.2 -111.8 79.5 165.5 88 -2.0 88 -3.2 0 0.0 93 -0.5 6 22
92 B 263 VAL V E E FK - 87 0 -76.6 119.9 179.9 -158.9 35.7 129.2 0 0.0 0 0.0 0 0.0 0 0.0 10 23
93 B 264 ARG R E E FK - 86 0 -101.5 141.3 179.3 -125.2 13.6 142.4 86 -3.3 86 -2.2 91 -0.5 0 0.0 8 30
94 B 265 PRO P - 0 0 -81.8 151.4 178.4 -118.8 28.3 123.8 0 0.0 0 0.0 0 0.0 0 0.0 8 31
95 B 266 PHE F - 0 0 -84.3 157.7 174.0 -116.8 19.2 119.8 0 0.0 0 0.0 0 0.0 0 0.0 9 36
96 B 267 GLU E E E GL - 120 0 -88.7 134.0 -178.7 -164.3 41.3 146.1 120 -2.9 120 -2.4 0 0.0 0 0.0 7 26
97 B 268 ARG R E E GL + 119 0 -131.3 129.0 179.1 179.3 18.3 170.1 0 0.0 0 0.0 0 0.0 0 0.0 8 25
98 B 269 ARG R E E GL - 118 0 -127.1 128.4 179.7 -142.4 21.1 173.4 118 -2.3 118 -3.4 0 0.0 100 -0.8 7 19
99 B 270 GLN Q E E GL + 117 0 -94.3 108.7 -179.9 160.8 35.4 144.7 0 0.0 0 0.0 0 0.0 0 0.0 8 17
100 B 271 ALA A E E GL - 116 0 -113.9 -173.9 179.7 -158.5 18.9 118.9 116 -2.9 116 -3.0 98 -0.8 0 0.0 8 18
101 B 272 SER S E E GL - 115 0 -163.5 160.0 179.1 -165.8 6.0 169.0 0 0.0 0 0.0 0 0.0 0 0.0 9 17
102 B 273 TYR Y E E GL - 114 0 -148.8 156.3 179.7 -108.7 27.6 166.2 114 -2.0 114 -2.7 0 0.0 0 0.0 8 17
103 B 274 ARG R E E GL - 113 0 -92.1 143.6 179.1 -155.9 21.7 133.3 0 0.0 105 -0.5 0 0.0 0 0.0 8 17
104 B 275 LEU L E E GL - 112 0 -120.4 116.0 -180.0 -128.9 19.3 166.5 112 -2.0 112 -2.2 0 0.0 0 0.0 8 16
105 B 276 ARG R E E GL - 111 0 -63.8 141.0 179.8 -143.8 24.6 110.9 103 -0.5 0 0.0 0 0.0 0 0.0 8 14
106 B 277 GLN Q e > T - 0 0 -101.3 169.7 -179.7 -102.4 26.7 122.9 110 -3.9 109 -1.8 0 0.0 0 0.0 8 12
107 B 278 ALA A T T 3 TS+ 0 0 -63.1 -24.6 -179.5 55.5 121.7 40.7 0 0.0 0 0.0 0 0.0 0 0.0 5 9
108 B 279 ASP D T T 3 TS- 0 0 -92.8 11.2 178.9 -102.8 122.9 73.8 0 0.0 0 0.0 0 0.0 0 0.0 4 9
109 B 280 GLY G S t < TS+ 0 0 90.4 -15.7 179.9 114.0 87.0 76.4 106 -1.8 0 0.0 0 0.0 0 0.0 6 10
110 B 281 SER S e - 0 0 -82.5 173.2 179.6 -124.0 60.5 106.8 0 0.0 106 -3.9 0 0.0 0 0.0 7 12
111 B 282 THR T E E GL - 105 0 -123.3 148.3 178.9 -148.1 8.6 157.4 0 0.0 0 0.0 0 0.0 0 0.0 8 14
112 B 283 VAL V E E GL - 104 0 -114.7 129.3 179.9 -124.6 23.1 162.6 104 -2.2 104 -2.0 0 0.0 0 0.0 8 16
113 B 284 ASP D E E GL - 103 0 -74.2 121.8 -179.7 -165.2 30.8 127.5 0 0.0 0 0.0 0 0.0 0 0.0 8 16
114 B 285 LYS K E E GL - 102 0 -118.5 124.2 179.9 -129.7 14.5 161.3 102 -2.7 102 -2.0 0 0.0 0 0.0 8 16
115 B 286 PRO P E E GL - 101 0 -66.6 142.8 179.3 -173.5 22.7 110.5 0 0.0 0 0.0 0 0.0 0 0.0 8 17
116 B 287 LEU L E E GL - 100 0 -143.1 110.0 178.7 -155.4 10.6 154.5 100 -3.0 100 -2.9 0 0.0 0 0.0 8 21
117 B 288 GLU E E E GL - 99 0 -87.9 129.1 178.9 -157.4 7.6 137.8 0 0.0 119 -0.7 0 0.0 0 0.0 9 21
118 B 289 ILE I E E GL - 98 0 -108.6 110.4 179.8 -174.6 13.6 157.2 98 -3.4 98 -2.3 0 0.0 0 0.0 10 28
119 B 290 ARG R E E GL - 97 0 -106.0 145.4 -179.7 -173.6 0.9 145.6 117 -0.7 126 -2.8 0 0.0 0 0.0 10 32
120 B 291 SER S E E GLB - 96 125 -140.7 143.9 177.3 -161.5 11.8 174.5 96 -2.4 96 -2.9 0 0.0 0 0.0 12 39
121 B 292 SER S - 0 0 -107.2 -179.7 179.2 -86.6 52.7 121.1 124 -2.2 0 0.0 0 0.0 0 0.0 12 48
122 B 293 VAL V S S S+ 0 0 -59.7 -26.1 -179.7 58.0 130.8 35.7 0 0.0 0 0.0 0 0.0 0 0.0 4 46
123 B 294 HIS H S S S- 0 0 -68.4 -49.4 -179.0 -94.4 118.7 21.1 0 0.0 0 0.0 0 0.0 0 0.0 11 52
124 B 295 GLY G S S S- 0 0 159.2 -165.3 -180.0 -4.4 71.2 166.4 0 0.0 121 -2.2 0 0.0 0 0.0 10 47
125 B 296 PRO P B e B - 120 0 -54.9 143.9 -179.1 -134.5 65.5 100.9 0 0.0 137 -2.4 0 0.0 0 0.0 11 38
126 B 297 VAL V E E EM - 136 0 -109.6 135.9 179.0 -178.0 22.2 149.7 119 -2.8 0 0.0 0 0.0 0 0.0 12 46
127 B 298 PHE F E E EM - 135 0 -126.0 154.5 178.6 -137.3 19.8 154.7 135 -3.5 135 -3.3 0 0.0 129 -0.5 8 38
128 B 299 GLU E E E EM - 134 0 -116.2 120.2 179.7 -142.3 20.0 164.2 0 0.0 0 0.0 0 0.0 0 0.0 8 30
129 B 300 ARG R e > T - 0 0 -74.3 165.1 180.0 -104.5 28.7 105.9 133 -3.1 132 -2.0 127 -0.5 0 0.0 8 19
130 B 301 ALA A T T 3 TS+ 0 0 -58.5 -34.7 179.6 57.0 122.8 33.4 0 0.0 0 0.0 0 0.0 0 0.0 5 10
131 B 302 ASP D T T 3 TS- 0 0 -75.4 -4.2 179.4 -104.7 125.1 57.9 0 0.0 0 0.0 0 0.0 0 0.0 4 11
132 B 303 GLY G S t < TS+ 0 0 96.6 1.4 -180.0 148.6 70.3 62.7 129 -2.0 0 0.0 0 0.0 0 0.0 6 17
133 B 304 THR T e - 0 0 -73.9 129.2 179.2 -138.5 42.4 123.2 0 0.0 129 -3.1 0 0.0 135 -0.7 9 26
134 B 305 ALA A E E E M - 0 128 -90.7 117.0 -178.3 -174.4 26.4 142.9 0 0.0 79 -2.8 0 0.0 0 0.0 12 40
135 B 306 VAL V E E EHM - 78 127 -120.2 134.4 178.2 -158.8 16.8 160.3 127 -3.3 127 -3.5 133 -0.7 137 -0.5 12 44
136 B 307 ALA A E E EHM - 77 126 -108.9 126.4 -179.6 -150.2 14.1 159.2 77 -2.3 77 -3.0 0 0.0 138 -0.5 16 50
137 B 308 VAL V E E EH - 76 0 -102.6 124.9 180.0 -167.3 8.3 150.0 125 -2.4 139 -0.6 135 -0.5 0 0.0 13 43
138 B 309 ARG R E E EH - 75 0 -113.1 109.4 -179.1 -164.7 8.2 159.3 75 -2.8 75 -2.1 136 -0.5 0 0.0 11 47
139 B 310 VAL V E E EH > T - 74 0 -99.0 129.7 179.8 -140.9 9.8 144.8 137 -0.6 142 -0.6 0 0.0 0 0.0 9 44
140 B 311 ALA A T e 3 TS+ 0 0 -84.5 158.0 178.1 31.6 78.3 117.7 73 -3.0 0 0.0 0 0.0 0 0.0 10 42
141 B 312 GLY G T T > T + 0 0 73.1 18.8 179.0 136.6 64.9 47.1 0 0.0 144 -1.5 0 0.0 0 0.0 9 37
142 B 313 LEU L T T < TS+ 0 0 -70.9 -10.0 -180.0 58.0 73.7 50.2 139 -0.6 0 0.0 0 0.0 0 0.0 6 30
143 B 314 ASP D T T 3 TS+ 0 0 -106.2 24.5 179.5 95.0 81.2 88.4 0 0.0 0 0.0 0 0.0 0 0.0 4 23
144 B 315 ARG R t < T + 0 0 -117.5 81.9 -179.6 164.7 40.6 138.9 141 -1.5 0 0.0 0 0.0 0 0.0 6 27
145 B 316 PRO P 0 0 -74.1 -9.7 -177.5 999.9 999.9 55.2 0 0.0 0 0.0 0 0.0 0 0.0 5 18
146!B 317 GLY G 0 0 -93.1 999.9 999.9 999.9 999.9 87.2 0 0.0 149 -2.3 0 0.0 0 0.0 7 24
147!B 319 LEU L h > T 0 0 999.9 -47.0 -179.7 999.9 999.9 999.9 0 0.0 151 -2.1 0 0.0 0 0.0 7 30
148 B 320 GLU E H H > T + 0 0 -65.6 -31.9 179.3 55.8 999.9 32.2 0 0.0 152 -2.7 0 0.0 0 0.0 6 26
149 B 321 GLN Q H H 4 TS+ 0 0 -65.4 -45.0 178.8 47.4 108.2 19.7 146 -2.3 0 0.0 0 0.0 0 0.0 10 38
150 B 322 TYR Y H H 4 TS+ 0 0 -60.1 -42.3 -179.9 50.7 112.8 22.6 0 0.0 0 0.0 0 0.0 0 0.0 10 52
151 B 323 PHE F H H < T 0 0 -61.9 -44.9 -179.9 999.9 999.9 23.5 147 -2.1 154 -1.1 0 0.0 0 0.0 9 45
152!B 324 ASP D h < T 0 0 -71.4 999.9 999.9 999.9 999.9 35.8 148 -2.7 0 0.0 0 0.0 0 0.0 9 38
153!B 326 ILE I 0 0 999.9 -14.8 178.5 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 11 54
154 B 327 THR T + 0 0 -106.3 8.2 -179.6 136.8 999.9 73.3 151 -1.1 0 0.0 0 0.0 0 0.0 8 45
155 B 328 ALA A - 0 0 -58.2 137.3 -179.6 -151.7 48.0 105.0 0 0.0 0 0.0 0 0.0 0 0.0 8 39
156 B 329 HIS H S S S+ 0 0 -87.7 -9.9 179.5 12.8 77.4 56.6 0 0.0 0 0.0 0 0.0 0 0.0 7 33
157 B 330 SER S S h > TS- 0 0 -158.8 162.0 179.3 -106.3 78.8 168.4 0 0.0 161 -2.3 0 0.0 0 0.0 6 31
158 B 331 PHE F H H > TS+ 0 0 -60.2 -39.3 179.8 57.7 119.6 26.1 0 0.0 162 -3.2 0 0.0 0 0.0 9 39
159 B 332 ASP D H H > TS+ 0 0 -57.3 -47.6 179.0 44.4 108.4 21.1 0 0.0 163 -2.2 0 0.0 0 0.0 6 29
160 B 333 ASP D H H > TS+ 0 0 -63.8 -38.2 179.2 54.6 112.2 26.0 0 0.0 164 -2.1 0 0.0 0 0.0 9 27
161 B 334 TYR Y H H < TS+ 0 0 -59.2 -50.5 -180.0 44.8 110.2 18.5 157 -2.3 0 0.0 0 0.0 0 0.0 11 44
162 B 335 GLU E H H < TS+ 0 0 -63.4 -36.5 179.4 56.8 108.8 30.8 158 -3.2 0 0.0 0 0.0 0 0.0 7 46
163 B 336 ALA A H H < T 0 0 -61.0 -42.3 179.3 999.9 999.9 23.4 159 -2.2 0 0.0 0 0.0 0 0.0 7 28
164!B 337 ALA A h < T 0 0 -64.7 999.9 999.9 999.9 999.9 20.3 160 -2.1 166 -1.7 0 0.0 0 0.0 8 34
165!B 339 ALA A 0 0 999.9 -11.7 179.3 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 6 41
166!B 340 ARG R 0 0 -69.7 999.9 999.9 999.9 999.9 45.5 164 -1.7 0 0.0 0 0.0 0 0.0 5 36
167!B 342 GLN Q 0 0 999.9 -12.9 178.1 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 9 38
168 B 343 VAL V - 0 0 -98.4 109.8 -178.7 -158.2 999.9 151.3 0 0.0 0 0.0 0 0.0 0 0.0 9 53
169 B 344 PRO P - 0 0 -65.6 -10.9 -178.6 -0.4 60.5 59.3 0 0.0 189 -1.4 0 0.0 0 0.0 10 46
170 B 345 THR T S S S+ 0 0 -161.2 -172.8 178.2 87.7 71.1 154.0 0 0.0 0 0.0 0 0.0 0 0.0 11 48
171 B 346 PHE F e - 0 0 86.2 146.7 174.0 -98.4 60.4 67.9 0 0.0 187 -1.3 0 0.0 0 0.0 12 54
172 B 347 ASN N E E DGN - 68 186 -90.7 136.2 -180.0 -158.3 43.8 144.1 68 -3.0 68 -1.8 0 0.0 0 0.0 13 63
173 B 348 ILE I E E DGN - 67 185 -127.1 128.4 179.8 -165.2 9.4 170.3 185 -2.6 185 -2.3 0 0.0 0 0.0 12 67
174 B 349 VAL V E E DGN - 66 184 -112.1 139.3 -177.5 -170.1 10.7 154.9 66 -2.2 66 -1.8 0 0.0 0 0.0 16 68
175 B 350 TYR Y E E DGN + 65 183 -132.2 151.6 177.5 169.7 13.0 158.8 183 -2.7 183 -2.2 0 0.0 0 0.0 13 73
176 B 351 ALA A E E D N - 0 182 -155.5 147.3 179.0 -174.0 9.5 166.9 64 -1.8 0 0.0 0 0.0 0 0.0 16 66
177 B 352 ASP D e > T - 0 0 -142.5 169.7 -178.8 -103.5 41.6 157.4 181 -1.3 180 -1.9 0 0.0 0 0.0 12 59
178 B 353 ARG R T T 3 TS+ 0 0 -66.4 -17.3 179.4 68.2 114.6 47.2 63 -2.9 0 0.0 0 0.0 0 0.0 12 44
179 B 354 GLU E T T 3 TS- 0 0 -78.5 -8.4 178.3 -107.7 119.4 55.6 0 0.0 0 0.0 0 0.0 0 0.0 5 40
180 B 355 GLY G S t < TS+ 0 0 96.9 7.8 179.7 135.9 72.7 56.5 177 -1.9 0 0.0 0 0.0 0 0.0 10 47
181 B 356 THR T e - 0 0 -94.0 140.0 177.6 -174.7 28.5 136.2 0 0.0 177 -1.3 0 0.0 0 0.0 13 50
182 B 357 ILE I E E DN - 176 0 -128.8 149.2 -178.3 -178.0 5.8 162.8 0 0.0 228 -2.1 0 0.0 0 0.0 16 59
183 B 358 ASN N E E DNO - 175 227 -152.4 146.6 177.1 -159.4 19.2 177.9 175 -2.2 175 -2.7 0 0.0 0 0.0 13 64
184 B 359 TYR Y E E DNO - 174 226 -124.4 130.4 178.6 -174.7 16.5 174.1 226 -2.7 226 -2.9 0 0.0 0 0.0 14 69
185 B 360 SER S E E DNO - 173 225 -132.3 127.3 177.1 -147.7 25.6 171.5 173 -2.3 173 -2.6 0 0.0 187 -1.6 11 69
186 B 361 PHE F E E DN - 172 0 -87.4 87.1 -176.8 -170.8 44.0 136.5 224 -2.6 0 0.0 0 0.0 0 0.0 12 63
187 B 362 ASN N e + 0 0 -88.6 157.9 178.6 90.8 23.3 114.9 185 -1.6 0 0.0 171 -1.3 0 0.0 12 58
188 B 363 GLY G S S S- 0 0 145.8 168.2 178.4 -76.3 71.9 138.9 0 0.0 190 -0.8 0 0.0 0 0.0 9 51
189 B 364 VAL V - 0 0 -99.8 105.0 -178.9 -175.2 50.5 150.4 169 -1.4 0 0.0 0 0.0 0 0.0 13 49
190 B 365 ALA A - 0 0 -108.5 125.2 179.6 -122.4 23.6 153.9 188 -0.8 218 -2.8 0 0.0 0 0.0 11 55
191 B 366 PRO P B B C - 217 0 -61.4 140.2 178.0 -117.1 27.0 107.8 0 0.0 193 -0.5 0 0.0 0 0.0 11 53
192 B 367 LYS K + 0 0 -82.0 123.8 -179.1 179.5 41.4 136.4 216 -3.4 0 0.0 0 0.0 0 0.0 9 40
193 B 368 ARG R - 0 0 -129.9 143.1 -178.7 -153.0 30.7 166.1 191 -0.5 0 0.0 0 0.0 0 0.0 7 40
194 B 369 ALA A S S S+ 0 0 -89.7 -10.2 -179.3 11.9 79.0 55.6 0 0.0 0 0.0 0 0.0 0 0.0 4 25
195 B 370 GLU E S S S+ 0 0 -157.3 170.2 178.7 64.2 84.1 165.1 0 0.0 0 0.0 0 0.0 0 0.0 4 28
196 B 371 GLY G - 0 0 83.7 135.7 179.0 -110.3 61.0 61.5 0 0.0 0 0.0 0 0.0 0 0.0 10 31
197 B 372 ASP D h > T - 0 0 -88.3 175.9 -178.6 -89.6 43.9 110.0 0 0.0 201 -1.9 0 0.0 0 0.0 9 31
198 B 373 ILE I H H > TS+ 0 0 -55.5 -42.1 179.9 56.9 126.4 26.9 257 -2.0 202 -1.5 0 0.0 0 0.0 12 36
199 B 374 ALA A H H > TS+ 0 0 -56.5 -42.6 179.6 50.6 106.9 24.3 0 0.0 203 -0.7 0 0.0 0 0.0 9 28
200 B 375 PHE F H H 4 > TS+ 0 0 -61.1 -47.6 -179.0 45.2 112.2 20.4 0 0.0 203 -0.9 0 0.0 0 0.0 9 34
201 B 376 TRP W H H < 3 TS+ 0 0 -73.4 -13.5 179.0 58.8 107.6 49.7 197 -1.9 0 0.0 0 0.0 0 0.0 12 42
202 B 377 GLN Q H H < 3 TS+ 0 0 -88.7 -12.8 179.4 63.9 102.8 54.4 198 -1.5 0 0.0 0 0.0 0 0.0 10 37
203 B 378 GLY G S h < < TS- 0 0 -97.5 -172.1 178.8 -60.8 112.6 106.4 200 -0.9 205 -1.0 199 -0.7 76 -0.5 7 30
204 B 379 ASN N E E Ei - 76 0 -74.2 103.4 179.6 -152.9 57.8 128.8 0 0.0 0 0.0 0 0.0 0 0.0 10 39
205 B 380 VAL V E E Ei - 77 0 -77.8 143.5 -180.0 -90.1 31.7 121.1 76 -2.3 78 -2.3 203 -1.0 0 0.0 12 46
206 B 381 PRO P E E Ei - 78 0 -55.7 121.5 -179.4 -167.2 36.9 109.9 0 0.0 0 0.0 0 0.0 0 0.0 9 42
207 B 382 GLY G S e S+ 0 0 -100.6 26.2 -179.2 80.1 70.7 86.3 78 -2.3 0 0.0 0 0.0 0 0.0 13 49
208 B 383 ASP D S S S+ 0 0 -113.9 13.1 -179.2 58.1 86.5 77.5 0 0.0 89 -2.5 0 0.0 0 0.0 12 41
209 B 384 SER S g > T - 0 0 -149.2 139.7 179.6 -140.6 65.9 173.2 0 0.0 212 -1.4 0 0.0 0 0.0 10 34
210 B 385 SER S G G > TS+ 0 0 -69.2 -9.6 179.3 87.0 93.9 52.8 0 0.0 213 -1.3 0 0.0 0 0.0 8 34
211 B 386 ARG R G G 3 TS+ 0 0 -58.6 -32.5 -179.1 37.8 94.9 35.7 0 0.0 0 0.0 0 0.0 0 0.0 4 29
212 B 387 TYR Y G G < TS+ 0 0 -104.9 10.8 179.8 109.7 87.8 74.7 209 -1.4 214 -1.1 0 0.0 0 0.0 9 44
213 B 388 LEU L g < T - 0 0 -91.4 95.3 179.3 -168.2 51.5 136.6 210 -1.3 0 0.0 0 0.0 0 0.0 7 41
214 B 389 TRP W + 0 0 -77.8 161.2 -178.5 173.7 16.9 112.5 212 -1.1 0 0.0 0 0.0 0 0.0 7 41
215 B 390 THR T + 0 0 -144.4 -12.1 -179.3 64.6 53.9 63.9 0 0.0 0 0.0 0 0.0 0 0.0 6 30
216 B 391 GLU E - 0 0 -119.4 160.7 -179.9 -144.4 61.8 145.0 0 0.0 192 -3.4 0 0.0 0 0.0 6 31
217 B 392 THR T B B C - 191 0 -125.7 154.6 -179.2 -97.5 25.9 154.0 0 0.0 0 0.0 0 0.0 0 0.0 9 39
218 B 393 HIS H - 0 0 -71.0 141.5 179.2 -126.9 33.0 113.2 190 -2.8 0 0.0 0 0.0 0 0.0 11 39
219 B 394 PRO P g > T - 0 0 -81.2 162.1 -179.6 -98.5 34.9 115.2 0 0.0 222 -2.2 0 0.0 0 0.0 7 35
220 B 395 LEU L G G > TS+ 0 0 -52.7 -30.0 -179.1 64.3 121.1 38.6 0 0.0 223 -1.2 0 0.0 0 0.0 7 40
221 B 396 ASP D G G 3 TS+ 0 0 -70.2 -18.0 179.9 59.7 94.5 46.1 0 0.0 0 0.0 0 0.0 0 0.0 5 31
222 B 397 ASP D G G < TS+ 0 0 -87.2 -4.2 -177.9 86.8 91.8 61.1 219 -2.2 0 0.0 0 0.0 0 0.0 7 35
223 B 398 LEU L S g < TS- 0 0 -102.6 150.4 179.8 -91.9 91.5 136.0 220 -1.2 0 0.0 0 0.0 0 0.0 11 52
224 B 399 PRO P e + 0 0 -57.5 121.0 179.6 160.5 58.8 110.8 0 0.0 186 -2.6 0 0.0 0 0.0 8 53
225 B 400 ARG R E E DO - 185 0 -145.8 152.1 -179.4 -162.0 24.2 171.9 0 0.0 0 0.0 0 0.0 0 0.0 8 55
226 B 401 VAL V E E DO - 184 0 -140.6 130.8 179.3 -176.4 5.2 171.5 184 -2.9 184 -2.7 0 0.0 0 0.0 11 50
227 B 402 THR T E E DO - 183 0 -130.4 130.7 179.6 -21.0 69.5 172.6 0 0.0 0 0.0 0 0.0 0 0.0 8 52
228 B 403 ASN N S e S- 0 0 38.9 64.3 -179.9 -164.3 81.5 27.5 182 -2.1 0 0.0 0 0.0 0 0.0 10 45
229 B 404 PRO P t > T - 0 0 -73.2 162.0 179.9 -107.1 32.3 104.4 0 0.0 232 -1.7 0 0.0 0 0.0 10 39
230 B 405 PRO P T T 3 TS+ 0 0 -57.1 -33.4 -179.1 64.3 117.2 33.5 0 0.0 0 0.0 0 0.0 0 0.0 6 33
231 B 406 GLY G T T 3 TS- 0 0 -66.8 -16.3 179.0 -128.3 105.1 50.4 0 0.0 0 0.0 0 0.0 0 0.0 8 41
232 B 407 GLY G S e < TS+ 0 0 76.7 20.0 179.0 60.4 74.7 45.7 229 -1.7 7 -2.7 0 0.0 0 0.0 12 50
233 B 408 PHE F E E AB - 6 0 -166.8 163.0 175.7 -149.8 57.8 170.4 0 0.0 0 0.0 0 0.0 0 0.0 15 61
234 B 409 VAL V E E AB + 5 0 -137.9 150.8 -179.1 174.4 21.6 166.2 5 -2.0 5 -1.8 0 0.0 0 0.0 15 72
235 B 410 GLN Q E E AB - 4 0 -154.3 159.8 175.3 -175.6 15.3 172.0 244 -2.0 0 0.0 0 0.0 0 0.0 14 77
236 B 411 ASN N e + 0 0 -162.7 125.3 179.7 173.7 11.5 148.4 3 -1.6 0 0.0 0 0.0 0 0.0 15 68
237 B 412 SER S S S S- 0 0 -125.4 46.0 -179.9 -74.8 79.7 110.7 0 0.0 0 0.0 0 0.0 0 0.0 11 66
238 B 413 ASN N S S S+ 0 0 74.9 0.9 179.4 135.5 96.0 63.9 0 0.0 0 0.0 0 0.0 0 0.0 10 59
239 B 414 ASP D S S S- 0 0 -76.5 158.0 179.3 -82.2 70.5 112.0 0 0.0 0 0.0 0 0.0 0 0.0 10 60
240 B 415 PRO P t > T - 0 0 -54.4 153.5 -179.1 -103.7 50.9 104.9 0 0.0 243 -0.8 0 0.0 242 -0.7 11 62
241 B 416 PRO P T T 3 TS+ 0 0 -71.3 28.8 -178.2 102.3 95.7 84.4 0 0.0 0 0.0 0 0.0 0 0.0 9 66
242 B 417 TRP W T T 3 TS+ 0 0 -91.1 -8.5 177.5 34.8 85.6 55.5 240 -0.7 0 0.0 0 0.0 0 0.0 9 53
243 B 418 THR T t < T + 0 0 -138.0 53.1 -179.7 138.3 67.7 109.4 240 -0.8 0 0.0 0 0.0 0 0.0 9 66
244 B 419 PRO P S S S+ 0 0 -72.7 -15.0 179.4 3.6 81.5 49.9 0 0.0 235 -2.0 0 0.0 0 0.0 12 67
245 B 420 THR T S S S- 0 0 -157.6 172.8 -178.8 -90.6 88.4 158.8 0 0.0 0 0.0 0 0.0 0 0.0 13 60
246 B 421 TRP W S S S+ 0 0 -145.1 117.5 0.1 31.4 112.6 160.2 0 0.0 0 0.0 0 0.0 0 0.0 10 47
247 B 422 PRO P S S S- 0 0 -68.0 155.9 -179.9 -125.7 105.5 59.2 0 0.0 0 0.0 0 0.0 0 0.0 6 32
248 B 423 VAL V - 0 0 -68.2 166.0 -179.6 -152.5 12.0 100.3 0 0.0 0 0.0 0 0.0 0 0.0 9 40
249 B 424 THR T S S S+ 0 0 -120.4 0.1 178.9 8.0 75.5 69.9 0 0.0 0 0.0 0 0.0 0 0.0 7 33
250 B 425 TYR Y - 0 0 -166.0 173.3 179.8 -135.8 66.7 162.6 0 0.0 0 0.0 0 0.0 0 0.0 6 36
251 B 426 CYS C g > T - 0 0 -139.1 166.3 -179.7 -93.3 36.4 155.9 0 0.0 254 -2.4 0 0.0 0 0.0 8 35
252 B 427 PRO P G G > TS+ 0 0 -46.9 -41.5 -179.4 64.1 118.2 34.8 0 0.0 255 -1.8 0 0.0 0 0.0 8 36
253 B 428 ALA A G G 3 TS+ 0 0 -62.6 -11.6 -179.3 71.0 89.4 52.6 0 0.0 0 0.0 0 0.0 0 0.0 6 24
254 B 429 ASN N G G < TS+ 0 0 -85.6 -0.2 -179.0 44.2 100.9 63.4 251 -2.4 0 0.0 0 0.0 0 0.0 6 26
255 B 430 HIS H S g < TS- 0 0 -140.9 158.6 179.4 -81.3 100.3 162.3 252 -1.8 0 0.0 0 0.0 0 0.0 10 37
256 B 431 PRO P t > T - 0 0 -60.1 140.3 -177.3 -123.1 43.7 111.2 0 0.0 259 -1.6 0 0.0 0 0.0 7 39
257 B 432 SER S T T 3 TS+ 0 0 -67.2 0.4 179.8 66.1 103.6 65.0 0 0.0 198 -2.0 0 0.0 0 0.0 11 35
258 B 433 TYR Y T T 3 TS+ 0 0 -101.8 0.4 -179.7 78.5 81.2 63.0 0 0.0 0 0.0 0 0.0 0 0.0 10 47
259 B 434 LEU L S t < TS- 0 0 -74.8 -40.9 -179.1 -6.4 107.5 27.5 256 -1.6 0 0.0 0 0.0 0 0.0 9 55
260 B 435 ALA A S S S- 0 0 -155.6 152.1 -179.8 -96.8 76.2 174.5 0 0.0 0 0.0 0 0.0 0 0.0 8 53
261 B 436 PRO P - 0 0 -65.7 164.9 177.8 -146.9 15.5 98.6 0 0.0 0 0.0 0 0.0 0 0.0 9 42
262 B 437 GLN Q + 0 0 -126.0 43.9 179.8 136.3 52.8 108.6 0 0.0 0 0.0 0 0.0 0 0.0 6 41
263 B 438 THR T - 0 0 -89.9 162.3 -180.0 -72.1 65.5 118.2 0 0.0 0 0.0 0 0.0 0 0.0 5 41
264 B 439 PRO P - 0 0 -55.0 138.6 179.0 -115.0 51.7 102.9 0 0.0 0 0.0 0 0.0 0 0.0 7 46
265 B 440 HIS H - 0 0 -78.1 138.6 -179.5 -109.9 33.9 125.4 0 0.0 0 0.0 0 0.0 0 0.0 9 53
266 B 441 SER S h > T - 0 0 -61.4 162.4 179.7 -111.2 25.8 98.6 0 0.0 270 -1.7 0 0.0 0 0.0 12 63
267 B 442 LEU L H H > TS+ 0 0 -66.5 -32.1 177.6 57.9 119.6 32.5 0 0.0 271 -2.2 0 0.0 0 0.0 13 63
268 B 443 ARG R H H > TS+ 0 0 -62.0 -42.9 179.9 47.9 106.7 24.1 420 -0.7 272 -2.2 0 0.0 0 0.0 13 63
269 B 444 ALA A H H > TS+ 0 0 -66.8 -35.0 179.3 53.0 109.4 31.2 0 0.0 273 -1.9 0 0.0 0 0.0 14 65
270 B 445 GLN Q H H X TS+ 0 0 -67.9 -37.3 177.8 50.0 108.6 26.6 266 -1.7 274 -2.2 0 0.0 0 0.0 13 63
271 B 446 GLN Q H H X TS+ 0 0 -65.0 -41.5 -179.6 57.9 105.6 23.9 267 -2.2 275 -3.2 0 0.0 0 0.0 12 60
272 B 447 SER S H H < TS+ 0 0 -53.5 -50.3 179.5 43.9 109.2 20.4 268 -2.2 0 0.0 0 0.0 0 0.0 12 63
273 B 448 VAL V H H < TS+ 0 0 -61.8 -45.6 179.6 48.4 115.5 23.2 269 -1.9 0 0.0 0 0.0 0 0.0 13 60
274 B 449 ARG R H H < T 0 0 -60.8 -50.4 -178.6 999.9 999.9 20.0 270 -2.2 277 -2.6 0 0.0 0 0.0 8 50
275!B 450 LEU L h < T 0 0 -56.5 999.9 999.9 999.9 999.9 32.4 271 -3.2 0 0.0 0 0.0 0 0.0 8 55
276!B 452 SER S 0 0 999.9 -33.6 -178.2 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 9 41
277 B 453 GLU E + 0 0 -80.6 -13.0 -179.7 70.5 999.9 51.5 274 -2.6 0 0.0 0 0.0 0 0.0 5 32
278 B 454 ASN N + 0 0 -111.8 141.3 -179.3 173.5 56.4 150.6 0 0.0 0 0.0 0 0.0 0 0.0 6 36
279 B 455 ASP D + 0 0 -134.9 166.6 179.3 37.7 60.0 149.3 0 0.0 0 0.0 0 0.0 0 0.0 7 35
280 B 456 ASP D S S S- 0 0 58.5 35.8 -179.1 -170.0 82.6 30.6 0 0.0 0 0.0 0 0.0 0 0.0 8 30
281 B 457 LEU L B B a - 11 0 -62.3 143.5 176.7 -161.9 14.1 103.6 10 -2.2 12 -3.0 0 0.0 0 0.0 10 38
282 B 458 THR T t > T - 0 0 -116.5 164.0 179.5 -106.3 36.4 141.1 0 0.0 286 -2.5 0 0.0 0 0.0 9 38
283 B 459 LEU L T T 4 TS+ 0 0 -57.9 -40.4 -179.7 53.1 121.7 25.0 0 0.0 0 0.0 0 0.0 0 0.0 8 47
284 B 460 GLU E T T 4 TS+ 0 0 -60.4 -48.6 179.7 43.3 111.0 24.0 0 0.0 0 0.0 0 0.0 0 0.0 5 38
285 B 461 ARG R T T 4 T 0 0 -64.7 -40.8 179.0 999.9 999.9 26.9 0 0.0 288 -2.4 0 0.0 0 0.0 7 36
286!B 462 PHE F t < T 0 0 -54.9 999.9 999.9 999.9 999.9 22.0 282 -2.5 289 -1.3 0 0.0 0 0.0 8 56
287!B 464 ALA A g > T 0 0 999.9 -39.3 179.8 999.9 999.9 999.9 0 0.0 290 -0.6 0 0.0 0 0.0 7 38
288 B 465 LEU L G G > T + 0 0 -65.8 -34.2 179.9 60.3 999.9 32.7 285 -2.4 291 -1.6 0 0.0 0 0.0 7 49
289 B 466 GLN Q G G 3 TS+ 0 0 -64.7 -25.6 -179.5 64.6 95.5 38.4 286 -1.3 0 0.0 0 0.0 0 0.0 7 67
290 B 467 PHE F G G < TS+ 0 0 -76.4 -3.2 -179.3 136.0 74.0 60.0 287 -0.6 0 0.0 0 0.0 0 0.0 9 56
291 B 468 SER S g < T + 0 0 -50.8 132.1 -179.4 171.7 24.8 99.1 288 -1.6 426 -2.7 0 0.0 425 -0.5 10 56
292 B 469 HIS H + 0 0 -140.8 49.7 -179.1 163.6 13.8 104.9 0 0.0 329 -2.8 0 0.0 0 0.0 15 55
293 B 470 ARG R B B D - 328 0 -75.1 136.9 177.2 -134.9 42.1 117.9 0 0.0 295 -1.9 0 0.0 0 0.0 12 51
294 B 471 ALA A 0 0 -87.2 70.3 -179.1 999.9 999.9 124.8 327 -2.8 297 -1.0 0 0.0 0 0.0 11 60
295!B 472 VAL V 0 0 -52.1 999.9 999.9 999.9 999.9 29.6 293 -1.9 298 -1.6 0 0.0 297 -0.6 10 56
296!B 474 ALA A t > T 0 0 999.9 -39.2 179.6 999.9 999.9 999.9 0 0.0 300 -2.3 0 0.0 0 0.0 9 64
297 B 475 ASP D T T 4 T + 0 0 -65.5 -31.5 -178.7 47.7 999.9 33.8 294 -1.0 0 0.0 295 -0.6 0 0.0 8 45
298 B 476 ARG R T T 4 TS+ 0 0 -83.3 -18.2 -176.4 21.5 127.3 47.1 295 -1.6 372 -1.9 0 0.0 0 0.0 10 57
299 B 477 THR T T h > > TS+ 0 0 -121.0 -38.2 -178.1 71.8 101.7 39.4 0 0.0 303 -2.5 0 0.0 302 -1.2 11 61
300 B 478 LEU L H H X 3 TS+ 0 0 -55.9 -33.3 179.7 65.3 90.1 35.7 296 -2.3 304 -2.3 0 0.0 0 0.0 10 55
301 B 479 PRO P H H 4 3 TS+ 0 0 -57.8 -35.1 179.6 29.5 116.5 27.8 0 0.0 0 0.0 0 0.0 0 0.0 9 37
302 B 480 ASP D H H > < TS+ 0 0 -91.2 -33.2 -178.2 52.6 121.4 38.4 299 -1.2 306 -0.9 0 0.0 0 0.0 10 40
303 B 481 LEU L H H X TS+ 0 0 -70.9 -47.4 -178.0 57.3 100.8 23.4 299 -2.5 307 -2.4 0 0.0 0 0.0 12 52
304 B 482 ILE I H H X TS+ 0 0 -53.6 -54.8 -179.8 46.3 106.5 23.1 300 -2.3 308 -2.3 0 0.0 0 0.0 12 50
305 B 483 PRO P H H > TS+ 0 0 -59.3 -37.0 179.6 49.9 114.0 27.7 0 0.0 309 -0.8 0 0.0 0 0.0 9 37
306 B 484 ALA A H H < > TS+ 0 0 -67.3 -40.8 -179.6 47.5 112.1 24.9 302 -0.9 309 -0.5 0 0.0 0 0.0 11 36
307 B 485 ALA A H H < > TS+ 0 0 -69.0 -34.6 -179.1 62.1 103.4 32.4 303 -2.4 310 -1.6 0 0.0 0 0.0 11 41
308 B 486 LEU L H H < 3 TS+ 0 0 -64.3 -25.5 179.7 54.2 100.3 40.2 304 -2.3 0 0.0 0 0.0 0 0.0 10 33
309 B 487 ILE I T h < < TS+ 0 0 -90.0 4.5 179.2 111.0 83.3 66.9 305 -0.8 0 0.0 306 -0.5 0 0.0 7 27
310 B 488 ASP D S t < TS- 0 0 -78.4 140.4 -179.7 -131.5 72.3 125.4 307 -1.6 0 0.0 0 0.0 0 0.0 10 29
311 B 489 PRO P S S S+ 0 0 -61.7 -30.8 -179.5 96.0 81.8 36.8 0 0.0 0 0.0 0 0.0 0 0.0 6 20
312 B 490 ASP D h > > T - 0 0 -66.5 115.6 -180.0 -154.5 64.9 118.7 0 0.0 316 -1.8 0 0.0 315 -0.5 6 26
313 B 491 PRO P H H > 3 TS+ 0 0 -61.8 -27.0 179.4 58.3 94.3 38.2 0 0.0 317 -2.6 0 0.0 0 0.0 7 24
314 B 492 GLU E H H > 3 TS+ 0 0 -70.4 -35.5 178.7 49.8 105.1 29.8 0 0.0 318 -1.9 0 0.0 0 0.0 6 34
315 B 493 VAL V H H > < TS+ 0 0 -67.6 -39.4 179.2 50.2 111.0 27.4 312 -0.5 319 -2.1 0 0.0 0 0.0 14 45
316 B 494 GLN Q H H X TS+ 0 0 -63.1 -48.9 179.3 49.3 110.0 19.2 312 -1.8 320 -2.0 0 0.0 0 0.0 13 37
317 B 495 ALA A H H X TS+ 0 0 -58.6 -37.3 179.5 51.7 110.5 30.6 313 -2.6 321 -1.9 0 0.0 0 0.0 8 37
318 B 496 ALA A H H X TS+ 0 0 -66.7 -40.0 179.6 53.7 106.8 26.4 314 -1.9 322 -2.5 0 0.0 0 0.0 10 52
319 B 497 ALA A H H X TS+ 0 0 -61.7 -40.6 -179.9 46.2 110.3 27.4 315 -2.1 323 -1.8 0 0.0 0 0.0 12 53
320 B 498 ARG R H H X TS+ 0 0 -71.2 -36.4 178.4 53.1 110.4 30.9 316 -2.0 324 -1.8 0 0.0 0 0.0 10 39
321 B 499 LEU L H H < TS+ 0 0 -61.7 -48.8 -179.9 43.4 113.2 18.1 317 -1.9 0 0.0 0 0.0 0 0.0 11 45
322 B 500 LEU L H H < > TS+ 0 0 -65.5 -33.5 -179.3 57.1 110.9 33.6 318 -2.5 325 -0.6 0 0.0 0 0.0 11 56
323 B 501 ALA A H H < 3 TS+ 0 0 -68.2 -35.1 -178.9 48.8 105.1 32.7 319 -1.8 0 0.0 0 0.0 0 0.0 8 39
324 B 502 ALA A T h < 3 TS+ 0 0 -83.6 -5.0 -179.3 110.6 88.0 59.2 320 -1.8 0 0.0 0 0.0 0 0.0 6 32
325 B 503 TRP W t < T - 0 0 -73.2 136.2 178.9 -142.3 67.1 119.5 322 -0.6 0 0.0 0 0.0 0 0.0 10 40
326 B 504 ASP D - 0 0 -79.0 7.6 178.5 -119.6 41.6 69.1 0 0.0 0 0.0 0 0.0 0 0.0 4 37
327 B 505 ARG R S S S+ 0 0 59.0 36.0 177.1 121.1 73.1 35.5 0 0.0 294 -2.8 0 0.0 0 0.0 10 48
328 B 506 ASP D B B D - 293 0 -127.3 140.9 -179.1 -121.2 69.3 168.7 0 0.0 330 -2.0 0 0.0 0 0.0 11 51
329 B 507 PHE F + 0 0 -81.3 69.5 179.5 156.0 53.3 116.8 292 -2.8 417 -2.9 0 0.0 0 0.0 14 57
330 B 508 THR T t > T - 0 0 -92.0 159.6 179.8 -112.7 56.0 123.7 328 -2.0 333 -1.4 0 0.0 0 0.0 11 52
331 B 509 SER S T T 3 TS+ 0 0 -58.1 -36.9 -177.8 51.3 116.4 30.9 0 0.0 402 -3.4 0 0.0 0 0.0 12 47
332 B 510 ASP D T T 3 TS+ 0 0 -82.8 -2.6 -179.3 124.9 79.0 61.6 0 0.0 0 0.0 0 0.0 0 0.0 8 35
333 B 511 SER S t < T - 0 0 -64.4 124.5 -179.7 -173.7 37.7 114.2 330 -1.4 401 -2.5 0 0.0 0 0.0 12 42
334 B 512 ARG R S S S+ 0 0 -94.3 -8.0 -179.4 47.8 83.0 57.5 0 0.0 0 0.0 0 0.0 0 0.0 12 44
335 B 513 ALA A S h > TS+ 0 0 -103.9 -21.9 -177.0 84.0 87.9 47.5 0 0.0 339 -2.5 0 0.0 0 0.0 14 57
336 B 514 ALA A H H > TS+ 0 0 -50.7 -51.6 -179.8 48.4 89.3 30.0 0 0.0 340 -2.4 0 0.0 0 0.0 12 66
337 B 515 LEU L H H > TS+ 0 0 -59.1 -44.9 179.1 48.2 113.8 21.7 0 0.0 341 -2.2 0 0.0 0 0.0 13 71
338 B 516 LEU L H H > TS+ 0 0 -62.1 -43.1 179.9 52.4 109.6 23.7 0 0.0 342 -1.9 0 0.0 0 0.0 12 74
339 B 517 PHE F H H X TS+ 0 0 -59.7 -43.3 179.1 51.9 108.1 22.6 335 -2.5 343 -2.8 0 0.0 0 0.0 10 74
340 B 518 GLU E H H X TS+ 0 0 -56.5 -52.5 -179.8 51.7 107.3 17.3 336 -2.4 344 -2.3 0 0.0 0 0.0 8 78
341 B 519 GLU E H H X TS+ 0 0 -54.1 -37.7 178.9 47.6 111.8 31.2 337 -2.2 345 -0.8 0 0.0 0 0.0 12 64
342 B 520 TRP W H H X > TS+ 0 0 -68.7 -47.6 -179.6 51.4 110.3 18.6 338 -1.9 346 -2.8 0 0.0 345 -1.1 13 63
343 B 521 ALA A H H X 3 TS+ 0 0 -59.9 -30.8 179.2 64.5 99.4 36.8 339 -2.8 347 -3.1 0 0.0 0 0.0 11 64
344 B 522 ARG R H H < 3 TS+ 0 0 -61.5 -32.4 -179.6 34.9 113.3 31.1 340 -2.3 0 0.0 0 0.0 0 0.0 11 48
345 B 523 LEU L H H < < TS+ 0 0 -86.5 -45.7 -179.6 48.2 119.6 26.5 342 -1.1 0 0.0 341 -0.8 0 0.0 10 43
346 B 524 PHE F H H < TS+ 0 0 -62.9 -40.4 -178.3 16.3 132.8 28.4 342 -2.8 0 0.0 0 0.0 0 0.0 11 47
347 B 525 ALA A S h < TS- 0 0 -122.2 18.0 179.6 -101.2 114.3 79.6 343 -3.1 353 -3.5 0 0.0 0 0.0 13 51
348 B 526 GLY G t > T - 0 0 83.8 164.0 -178.5 -64.2 49.1 87.7 0 0.0 351 -1.9 0 0.0 0 0.0 10 28
349 B 527 GLN Q T T 3 TS+ 0 0 -59.1 -28.9 179.2 45.1 138.1 39.7 0 0.0 0 0.0 0 0.0 0 0.0 8 30
350 B 528 ASN N T T 3 TS- 0 0 -95.1 2.9 179.2 -126.2 108.7 66.8 0 0.0 0 0.0 0 0.0 0 0.0 8 36
351 B 529 PHE F S t < TS+ 0 0 63.2 17.7 -179.1 111.6 81.8 50.8 348 -1.9 0 0.0 0 0.0 0 0.0 11 44
352 B 530 ALA A + 0 0 -98.0 -6.5 -179.8 125.1 37.4 59.2 0 0.0 0 0.0 0 0.0 0 0.0 9 44
353 B 531 GLY G - 0 0 -56.0 142.7 -178.3 -177.3 34.0 102.8 347 -3.5 0 0.0 0 0.0 0 0.0 9 40
354 B 532 GLN Q t > T + 0 0 -117.0 -15.3 -177.3 89.6 59.5 56.6 0 0.0 357 -1.4 0 0.0 0 0.0 8 38
355 B 533 ALA A T T 3 TS+ 0 0 -60.8 -18.9 -177.7 59.2 82.5 48.8 0 0.0 0 0.0 0 0.0 0 0.0 5 34
356 B 534 ALA A T e 3 TS+ 0 0 -91.2 -9.3 179.9 97.1 82.2 53.5 0 0.0 374 -2.5 0 0.0 0 0.0 10 41
357 B 535 PHE F E E HP < T - 373 0 -81.1 150.5 179.7 -144.4 64.2 119.7 354 -1.4 0 0.0 0 0.0 0 0.0 12 45
358 B 536 ALA A E E H* S+ 0 0 -77.8 -44.2 179.7 41.2 91.9 26.6 372 -0.9 0 0.0 371 -0.8 0 0.0 10 30
359 B 537 THR T E E HP S- 371 0 -110.2 117.7 -179.7 -135.3 89.0 159.2 371 -3.2 371 -2.3 0 0.0 0 0.0 9 29
360 B 538 PRO P - 0 0 -67.8 160.2 179.2 -84.9 31.6 100.5 0 0.0 0 0.0 0 0.0 0 0.0 9 32
361 B 539 TRP W - 0 0 -63.9 147.7 179.1 -171.2 46.2 109.0 0 0.0 0 0.0 0 0.0 0 0.0 10 39
362 B 540 SER S t > T - 0 0 -144.7 132.5 179.5 -142.0 30.9 171.3 0 0.0 365 -1.7 0 0.0 0 0.0 9 32
363 B 541 LEU L T T 3 TS+ 0 0 -66.4 -14.2 179.1 65.8 106.0 47.1 0 0.0 0 0.0 0 0.0 0 0.0 6 37
364 B 542 ASP D T T 3 TS+ 0 0 -79.3 -18.7 177.3 27.7 114.7 48.2 0 0.0 0 0.0 0 0.0 0 0.0 4 28
365 B 543 LYS K S t > X TS+ 0 0 -138.9 65.3 -179.0 165.2 81.3 124.5 362 -1.7 368 -1.1 0 0.0 369 -0.6 8 31
366 B 544 PRO P T T 4 3 TS+ 0 0 -61.9 -18.8 179.5 36.1 73.7 54.2 0 0.0 0 0.0 0 0.0 0 0.0 11 45
367 B 545 VAL V T T 4 3 TS+ 0 0 -122.5 15.1 179.6 48.0 117.4 75.2 0 0.0 0 0.0 0 0.0 0 0.0 9 49
368 B 546 SER S T T 4 < TS+ 0 0 -135.4 9.6 178.0 113.9 92.2 75.6 365 -1.1 0 0.0 0 0.0 0 0.0 7 40
369 B 547 THR T t < T + 0 0 -136.5 156.0 -0.1 45.9 43.0 159.7 365 -0.6 0 0.0 0 0.0 0 0.0 10 42
370 B 548 PRO P S S S+ 0 0 -72.2 166.9 -178.7 168.5 79.3 50.5 0 0.0 0 0.0 0 0.0 0 0.0 12 45
371 B 549 TYR Y E E HP + 359 0 -149.9 156.3 177.6 16.0 21.8 171.5 359 -2.3 359 -3.2 0 0.0 358 -0.8 12 45
372 B 550 GLY G E E H* S- 0 0 72.8 168.1 179.8 -75.1 76.9 78.9 298 -1.9 358 -0.9 0 0.0 374 -0.6 11 39
373 B 551 VAL V E E HP - 357 0 -107.9 116.6 -179.5 -162.1 30.6 157.0 0 0.0 0 0.0 0 0.0 0 0.0 13 41
374 B 552 ARG R S e S+ 0 0 -61.2 -50.8 -179.2 22.3 86.6 21.6 356 -2.5 0 0.0 372 -0.6 0 0.0 8 35
375 B 553 ASP D h > T + 0 0 -123.8 86.1 -179.8 178.6 64.4 139.7 0 0.0 379 -2.5 0 0.0 0 0.0 8 32
376 B 554 PRO P H H > TS+ 0 0 -54.8 -35.8 179.3 58.8 81.6 33.4 0 0.0 380 -2.2 0 0.0 0 0.0 10 38
377 B 555 LYS K H H > TS+ 0 0 -57.9 -54.9 179.7 39.3 111.6 15.0 0 0.0 381 -1.7 0 0.0 0 0.0 7 36
378 B 556 ALA A H H > TS+ 0 0 -62.4 -37.9 -180.0 58.1 112.6 29.1 0 0.0 382 -2.3 0 0.0 0 0.0 7 36
379 B 557 ALA A H H X TS+ 0 0 -61.4 -36.0 179.6 50.0 105.2 31.2 375 -2.5 383 -1.8 0 0.0 0 0.0 11 52
380 B 558 VAL V H H X TS+ 0 0 -71.7 -36.1 177.9 52.8 107.4 29.6 376 -2.2 384 -2.1 0 0.0 0 0.0 12 50
381 B 559 ASP D H H X TS+ 0 0 -63.9 -37.2 179.1 52.4 108.4 25.1 377 -1.7 385 -2.0 0 0.0 0 0.0 8 43
382 B 560 GLN Q H H X TS+ 0 0 -64.0 -39.1 179.4 51.1 107.3 25.9 378 -2.3 386 -2.4 0 0.0 0 0.0 11 48
383 B 561 LEU L H H X TS+ 0 0 -64.5 -36.9 179.7 57.0 105.4 29.1 379 -1.8 387 -2.3 0 0.0 0 0.0 10 60
384 B 562 ARG R H H X TS+ 0 0 -57.7 -49.2 179.8 42.1 111.1 19.5 380 -2.1 388 -1.3 0 0.0 0 0.0 9 46
385 B 563 THR T H H X TS+ 0 0 -66.0 -38.4 179.8 56.1 111.5 29.1 381 -2.0 389 -2.6 0 0.0 0 0.0 9 38
386 B 564 ALA A H H X TS+ 0 0 -63.2 -34.7 179.6 57.5 101.6 31.6 382 -2.4 390 -2.8 0 0.0 0 0.0 12 47
387 B 565 ILE I H H X TS+ 0 0 -62.9 -41.1 179.0 44.6 109.4 24.6 383 -2.3 391 -2.0 0 0.0 0 0.0 14 47
388 B 566 ALA A H H X TS+ 0 0 -67.4 -47.5 -179.7 50.1 113.6 18.5 384 -1.3 392 -2.6 0 0.0 0 0.0 8 36
389 B 567 ASN N H H X TS+ 0 0 -58.5 -41.8 -179.9 50.6 110.1 27.2 385 -2.6 393 -2.5 0 0.0 0 0.0 9 40
390 B 568 THR T H H X >TS+ 0 0 -63.1 -49.2 179.7 45.0 112.5 19.1 386 -2.8 394 -3.2 0 0.0 395 -0.5 14 49
391 B 569 LYS K H H X 5TS+ 0 0 -62.2 -38.8 -179.7 50.8 114.0 26.8 387 -2.0 395 -2.0 0 0.0 0 0.0 10 39
392 B 570 ARG R H H < 5TS+ 0 0 -65.7 -42.5 -179.3 37.0 118.4 23.9 388 -2.6 0 0.0 0 0.0 0 0.0 8 30
393 B 571 LYS K H H < 5TS+ 0 0 -78.0 -40.6 -176.7 17.9 135.4 28.2 389 -2.5 0 0.0 0 0.0 0 0.0 10 38
394 B 572 TYR Y H H < 5TS- 0 0 -113.0 -8.6 178.7 -115.3 97.5 56.9 390 -3.2 0 0.0 0 0.0 0 0.0 13 41
395 B 573 GLY G S h < TS- 0 0 -168.6 161.3 -179.9 -120.3 74.9 165.9 0 0.0 399 -0.5 0 0.0 0 0.0 8 40
397 B 575 ILE I T T 3 TS+ 0 0 -87.3 -7.3 -178.3 43.7 111.3 57.2 0 0.0 0 0.0 0 0.0 0 0.0 13 46
398 B 576 ASP D T T 3 TS+ 0 0 -130.2 37.4 178.9 145.1 72.0 95.9 0 0.0 0 0.0 0 0.0 0 0.0 9 47
399 B 577 ARG R t < T - 0 0 -75.2 136.7 179.9 -97.6 62.0 124.4 396 -0.5 0 0.0 0 0.0 0 0.0 12 44
400 B 578 PRO P h > > T - 0 0 -58.0 134.0 179.9 -130.7 26.9 109.2 0 0.0 403 -1.5 0 0.0 404 -1.4 13 44
401 B 579 PHE F H H > > TS+ 0 0 -48.5 -53.8 -179.2 46.9 107.3 24.1 333 -2.5 405 -3.1 0 0.0 404 -0.6 17 58
402 B 580 GLY G H H 4 3 TS+ 0 0 -71.0 -8.3 178.5 62.8 103.6 57.5 331 -3.4 0 0.0 0 0.0 0 0.0 13 48
403 B 581 ASP D H H 4 < TS+ 0 0 -83.6 -33.3 178.9 28.3 117.4 35.0 400 -1.5 0 0.0 0 0.0 0 0.0 12 43
404 B 582 ALA A H H < < TS+ 0 0 -91.8 -38.6 -179.7 68.9 114.2 35.0 400 -1.4 439 -2.6 401 -0.6 406 -0.9 12 50
405 B 583 SER S B h < e T 439 0 -87.0 107.0 -178.7 999.9 999.9 138.1 401 -3.1 415 -2.8 0 0.0 0 0.0 13 57
406!B 584 ARG R 0 0 -124.0 999.9 999.9 999.9 999.9 150.0 439 -2.9 0 0.0 404 -0.9 0 0.0 13 54
407!B 586 ILE I 0 0 999.9 118.1 178.3 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 8 41
408 B 587 LEU L B B F > T - 411 0 -136.1 124.1 -176.1 -42.7 999.9 172.3 411 -1.8 411 -2.7 0 0.0 0 0.0 9 40
409 B 588 ASN N T T 3 TS- 0 0 53.8 -126.6 -179.3 -21.6 126.8 109.9 0 0.0 0 0.0 0 0.0 0 0.0 6 28
410 B 589 ASP D T T 3 TS+ 0 0 -94.8 7.7 177.4 104.7 114.5 70.3 0 0.0 0 0.0 0 0.0 0 0.0 6 22
411 B 590 VAL V B B F < T + 408 0 -90.7 129.6 -179.0 175.1 42.8 141.4 408 -2.7 408 -1.8 0 0.0 0 0.0 9 28
412 B 591 ASN N + 0 0 -138.1 104.9 -178.7 166.0 8.3 154.7 0 0.0 0 0.0 0 0.0 0 0.0 8 31
413 B 592 VAL V - 0 0 -124.0 155.7 -179.9 -93.8 39.4 150.9 0 0.0 0 0.0 0 0.0 0 0.0 9 39
414 B 593 PRO P - 0 0 -66.4 138.9 179.8 -135.0 40.1 111.5 0 0.0 0 0.0 0 0.0 0 0.0 10 40
415 B 594 GLY G + 0 0 -95.9 161.4 178.8 177.7 22.6 123.5 405 -2.8 0 0.0 0 0.0 0 0.0 12 57
416 B 595 ALA A + 0 0 -149.9 168.1 -177.7 38.6 47.7 157.3 0 0.0 0 0.0 0 0.0 0 0.0 12 61
417 B 596 ALA A + 0 0 69.6 177.4 -176.8 178.6 64.6 92.6 329 -2.9 0 0.0 0 0.0 0 0.0 16 65
418 B 597 GLY G B B g + 427 0 -172.5 -140.9 -178.2 19.9 31.5 137.0 426 -1.1 428 -1.6 0 0.0 0 0.0 13 68
419 B 598 TYR Y g >>T - 0 0 -65.1 127.4 180.0 -147.4 48.1 113.0 0 0.0 424 -1.5 0 0.0 422 -1.2 11 68
420 B 599 GLY G G G >5TS+ 0 0 -62.0 -38.9 -179.7 59.4 96.0 30.5 0 0.0 423 -2.0 0 0.0 268 -0.7 14 62
421 B 600 ASN N G G 35TS+ 0 0 -69.4 -8.3 177.2 58.0 99.9 52.7 0 0.0 0 0.0 0 0.0 0 0.0 11 62
422 B 601 LEU L G G <5TS- 0 0 -95.6 -1.5 178.4 -94.4 131.1 64.8 419 -1.2 0 0.0 0 0.0 0 0.0 14 65
423 B 602 GLY G T g <5TS+ 0 0 110.6 -9.9 -180.0 143.3 76.6 72.4 420 -2.0 0 0.0 0 0.0 0 0.0 16 64
424 B 603 SER S t T - 0 0 -84.3 -169.3 -178.4 -70.2 50.6 97.5 438 -2.3 437 -2.2 0 0.0 0 0.0 7 24
435 B 614 GLU E T T 3 TS+ 0 0 -58.6 -21.6 -179.9 47.0 136.2 45.4 0 0.0 0 0.0 0 0.0 0 0.0 6 20
436 B 615 ASN N T T 3 TS- 0 0 -104.9 12.9 179.7 -102.0 121.6 76.0 0 0.0 0 0.0 0 0.0 0 0.0 7 25
437 B 616 GLY G S t < TS+ 0 0 80.0 11.2 180.0 142.6 74.8 53.6 434 -2.2 0 0.0 0 0.0 0 0.0 10 37
438 B 617 ILE I + 0 0 -90.1 133.7 179.6 174.7 22.4 135.8 0 0.0 434 -2.3 0 0.0 0 0.0 12 37
439 B 618 ARG R B B e - 405 0 -134.8 155.5 -179.8 -165.4 10.0 160.4 404 -2.6 406 -2.9 0 0.0 0 0.0 12 45
440 B 619 THR T e - 0 0 -136.4 166.0 -179.8 -75.4 37.8 152.9 0 0.0 431 -2.4 0 0.0 0 0.0 10 52
441 B 620 PRO P E E B Q + 0 430 -66.1 135.0 178.6 177.2 34.5 114.0 0 0.0 0 0.0 0 0.0 0 0.0 11 51
442 B 621 VAL V E E B * S- 0 0 -107.1 -18.0 -178.0 -5.2 75.5 54.5 429 -2.3 26 -1.9 0 0.0 0 0.0 11 39
443 B 622 HIS H E E BDQ S+ 25 429 -167.2 160.0 179.7 79.0 90.6 164.5 429 -0.6 429 -3.1 0 0.0 0 0.0 11 48
444 B 623 GLY G E E BDQ S+ 24 428 137.8 -142.1 -180.0 35.2 73.3 173.3 24 -0.9 24 -1.1 0 0.0 0 0.0 15 58
445 B 624 GLU E E E BD + 23 0 -52.2 130.4 178.2 141.9 60.0 103.7 427 -2.8 0 0.0 0 0.0 0 0.0 13 64
446 B 625 THR T e + 0 0 -132.3 -90.2 177.2 16.7 67.6 73.3 22 -0.6 448 -0.5 0 0.0 0 0.0 13 71
447 B 626 TRP W S S S+ 0 0 -91.8 126.2 178.8 176.5 72.7 145.1 0 0.0 0 0.0 0 0.0 0 0.0 12 66
448 B 627 VAL V B B H 461 0 -134.0 125.1 -179.9 999.9 999.9 173.2 461 -2.4 461 -2.1 446 -0.5 0 0.0 10 73
449!B 628 ALA A E E AC 20 0 -147.5 999.9 999.9 999.9 999.9 175.3 20 -2.2 20 -2.8 0 0.0 0 0.0 10 70
450!B 630 ILE I E E A* 0 0 999.9 136.7 176.6 999.9 999.9 999.9 0 0.0 18 -2.2 0 0.0 452 -0.5 11 65
451 B 631 GLU E E E ACI - 17 457 -110.7 123.1 -179.0 -142.1 999.9 163.0 457 -3.3 457 -2.3 0 0.0 453 -1.7 11 58
452 B 632 PHE F e + 0 0 -84.2 56.9 176.9 134.4 52.3 108.3 16 -2.7 0 0.0 450 -0.5 0 0.0 14 54
453 B 633 SER S - 0 0 -85.4 -173.9 179.6 -67.1 69.2 100.0 451 -1.7 0 0.0 0 0.0 0 0.0 9 38
454 B 634 THR T S S S+ 0 0 -126.7 104.9 0.1 19.0 135.0 155.1 0 0.0 0 0.0 0 0.0 0 0.0 6 26
455 B 635 PRO P S S S- 0 0 -73.8 168.8 -180.0 -117.7 113.1 53.0 0 0.0 0 0.0 0 0.0 0 0.0 6 33
456 B 636 VAL V - 0 0 -70.2 160.7 179.2 -147.2 21.0 105.6 0 0.0 0 0.0 0 0.0 0 0.0 10 44
457 B 637 ARG R B B I + 451 0 -132.0 127.9 -178.9 170.9 22.5 176.8 451 -2.3 451 -3.3 0 0.0 0 0.0 10 44
458 B 638 ALA A e - 0 0 -143.1 148.9 179.0 -167.5 16.4 173.6 0 0.0 489 -2.9 0 0.0 0 0.0 10 57
459 B 639 TYR Y E E IR + 488 0 -130.3 150.4 179.8 157.2 20.0 161.0 0 0.0 0 0.0 0 0.0 0 0.0 10 53
460 B 640 GLY G E E IR 487 0 -165.2 171.1 179.0 999.9 999.9 173.3 487 -2.6 487 -2.1 0 0.0 0 0.0 10 59
461!B 641 LEU L B B H 448 0 -156.0 999.9 999.9 999.9 999.9 168.1 448 -2.1 448 -2.4 0 0.0 0 0.0 11 53
462!B 643 SER S 0 0 999.9 -53.5 -177.8 999.9 999.9 999.9 0 0.0 0 0.0 0 0.0 0 0.0 9 64
463 B 644 TYR Y - 0 0 -99.0 29.3 178.2 -113.0 999.9 90.7 0 0.0 0 0.0 0 0.0 0 0.0 12 58
464 B 645 GLY G - 0 0 72.2 -177.2 -179.3 -74.0 35.5 91.0 0 0.0 0 0.0 0 0.0 0 0.0 11 49
465 B 646 ASN N S S S+ 0 0 -104.4 13.0 179.0 41.5 106.8 75.9 473 -1.1 0 0.0 0 0.0 0 0.0 9 43
466 B 647 SER S - 0 0 -158.0 149.8 178.2 -178.0 40.0 172.6 473 -1.4 0 0.0 0 0.0 0 0.0 9 37
467 B 648 ARG R + 0 0 -131.0 13.5 179.0 131.0 43.9 81.2 0 0.0 0 0.0 0 0.0 0 0.0 8 32
468 B 649 GLN Q S t > TS- 0 0 -69.6 137.6 179.9 -89.0 74.5 120.2 0 0.0 471 -2.4 0 0.0 0 0.0 5 21
469 B 650 PRO P T T 3 TS+ 0 0 -48.3 133.1 179.0 13.8 112.4 100.1 0 0.0 0 0.0 0 0.0 0 0.0 4 16
470 B 651 GLY G T T 3 TS+ 0 0 82.4 -4.3 -179.5 146.7 88.4 67.5 0 0.0 0 0.0 0 0.0 0 0.0 4 15
471 B 652 THR T t < T - 0 0 -66.8 149.9 178.0 -149.1 45.5 108.5 468 -2.4 0 0.0 0 0.0 0 0.0 8 18
472 B 653 THR T S S S+ 0 0 -97.1 7.9 -178.4 74.4 88.3 72.8 0 0.0 0 0.0 0 0.0 0 0.0 6 23
473 B 654 HIS H S S S+ 0 0 -113.7 34.8 178.3 74.0 75.4 94.9 0 0.0 466 -1.4 0 0.0 465 -1.1 10 30
474 B 655 TYR Y S S S+ 0 0 -106.4 -51.1 -178.4 21.7 109.1 38.8 0 0.0 0 0.0 0 0.0 0 0.0 13 35
475 B 656 SER S S S S+ 0 0 -104.1 14.7 -178.0 99.3 94.9 78.0 0 0.0 0 0.0 0 0.0 0 0.0 13 35
476 B 657 ASP D S S S+ 0 0 -86.2 8.5 179.2 39.7 87.2 68.8 0 0.0 0 0.0 0 0.0 0 0.0 9 35
477 B 658 GLN Q S h > TS+ 0 0 -126.4 -17.4 -177.4 84.2 89.0 56.1 0 0.0 481 -2.0 0 0.0 0 0.0 12 45
478 B 659 ILE I H H > TS+ 0 0 -60.4 -32.3 179.3 56.4 88.3 35.0 0 0.0 482 -1.9 0 0.0 0 0.0 13 46
479 B 660 GLU E H H 4 TS+ 0 0 -66.7 -39.3 178.6 47.4 108.4 26.5 0 0.0 0 0.0 0 0.0 0 0.0 11 37
480 B 661 ARG R H H 4 >>TS+ 0 0 -68.2 -35.9 178.7 56.1 108.4 29.0 0 0.0 485 -2.7 0 0.0 483 -1.0 9 37
481 B 662 VAL V H H < >5TS+ 0 0 -61.4 -40.0 -179.3 58.4 100.4 26.0 477 -2.0 484 -1.1 0 0.0 0 0.0 11 52
482 B 663 SER S T h < 35TS+ 0 0 -64.6 -17.0 179.0 34.8 116.4 47.9 478 -1.9 0 0.0 0 0.0 0 0.0 11 49
483 B 664 ARG R T T <5TS- 0 0 -115.8 3.1 -178.5 -121.8 108.0 71.9 480 -1.0 0 0.0 0 0.0 0 0.0 6 35
484 B 665 ALA A T T <5T + 0 0 54.7 39.7 179.4 159.5 55.3 26.8 481 -1.1 486 -1.1 0 0.0 0 0.0 7 43
485 B 666 ASP D t > TS- 0 0 -78.2 136.1 -179.3 -128.3 78.3 124.0 0 0.0 496 -2.2 0 0.0 495 -0.8 6 34
493 B 674 ARG R H H > 3 TS+ 0 0 -47.1 -46.4 -179.9 54.3 108.0 31.2 0 0.0 497 -2.8 0 0.0 0 0.0 6 27
494 B 675 GLU E H H > 3 TS+ 0 0 -60.2 -37.1 179.8 48.3 109.1 30.6 0 0.0 498 -1.4 0 0.0 0 0.0 6 15
495 B 676 GLN Q H H > < TS+ 0 0 -69.1 -43.0 -179.6 48.7 112.4 24.2 492 -0.8 499 -1.2 0 0.0 0 0.0 9 22
496 B 677 VAL V H H X TS+ 0 0 -62.4 -46.1 -179.6 51.5 109.7 23.1 492 -2.2 500 -1.2 0 0.0 0 0.0 10 25
497 B 678 GLU E H H < TS+ 0 0 -62.4 -32.5 179.5 50.8 109.2 34.1 493 -2.8 0 0.0 0 0.0 0 0.0 7 17
498 B 679 ALA A H H < TS+ 0 0 -76.9 -23.6 -178.8 41.1 116.6 40.5 494 -1.4 0 0.0 0 0.0 0 0.0 6 15
499 B 680 ALA A H H < TS+ 0 0 -101.6 -5.5 -178.0 126.2 83.2 59.4 495 -1.2 0 0.0 0 0.0 0 0.0 6 17
500 B 681 VAL V h < T + 0 0 -60.8 131.5 179.4 167.9 23.4 107.2 496 -1.2 0 0.0 0 0.0 0 0.0 7 18
501 B 682 GLN Q + 0 0 -116.9 -14.0 179.7 27.2 70.0 61.6 0 0.0 0 0.0 0 0.0 0 0.0 4 14
502 B 683 GLU E - 0 0 -155.4 132.8 179.6 -156.1 62.3 162.7 0 0.0 0 0.0 0 0.0 0 0.0 4 12
503 B 684 ARG R - 0 0 -113.8 124.0 179.5 -174.1 7.5 161.7 0 0.0 0 0.0 0 0.0 0 0.0 5 12
504 B 685 THR T - 0 0 -118.0 97.4 179.6 -162.1 8.7 151.3 0 0.0 0 0.0 0 0.0 0 0.0 4 11
505 B 686 PRO P + 0 0 -75.1 152.6 179.8 177.5 18.7 118.4 0 0.0 0 0.0 0 0.0 0 0.0 4 8
506 B 687 PHE F - 0 0 -153.5 160.4 179.7 -151.3 22.2 171.5 0 0.0 0 0.0 0 0.0 0 0.0 4 6
507 B 688 ASN N 0 0 -138.0 135.1 179.5 999.9 999.9 177.9 0 0.0 0 0.0 0 0.0 0 0.0 3 5
508 B 689 PHE F 0 0 -115.9 999.9 999.9 999.9 999.9 159.0 0 0.0 0 0.0 0 0.0 0 0.0 2 5
1fm2B.pdb
1FM2 HYDROLASE MOL_ID: 1; MOL_ID: 1;
author author
Kabs/Sand EEEEE GGGBSSS EEEEE EEESS GGG EEEEEEE SS EEEEEEETT SS SEEE EEEE EEEEE EETTEEEETTEEE EEEEE Kabs/Sand
chirality -+----+++-+-+-----++-+--++-+++---+--++-++-+-+-+--++-+--++++- ----+ +-------+--+--+--+------+-+- chirality
bends SSSSSSS SS SSS SS SS SS SS SSS SSS bends
turns TTTTT TTTTT TTTT TTTT TTTT turns
5-turns 5-turns
3-turns >>3<< >>3<< >33< >33< >33< 3-turns
bridge-2 BBB C**C FFF iii KKK bridge-2
bridge-1 AAAAA a AAAAA DDD EEEEEEE EEEEEEE FFF GGGG HHHHH JJ JJ KKK LLLLL bridge-1
sheets AAAAA AAAAA BBB CCCCCCC CCCCCCC CCC DDDD EEEEE FF FFFF FFF GGGGG sheets
4-turns 4-turns
summary EEEEEeGGGBSSS eEEEEEeEEEeSgGGGeEEEEEEEeSSeEEEEEEEeTtSS SEEE eEEEE eEEEEEeeEETTEEEETTEEE EEEEE summary
sequence SNSWAVAPGKTANGNALLLQNPHLSWTTDYFTYYEAHLVTPDFEIYGATQIGLPVIRFAFNQRGITNTVNGVGATNYRLTLQDGGYLYDGQVRPFERRQA sequence
10 20 30 40 50 60 70 80 90 100
author author
Kabs/Sand EEEEE TTS EEEEEEEEEE SSSBEEE TTS EEEEEETTTT HHHH SSHHHHHH S EEEEE TTS EEEEE S B SS HHH Kabs/Sand
chirality ------+-+------------+-------+-+-------+++++ +++ +-+-+++++ --+----+--+-+------+----+-++--+++ chirality
bends SSS SSS SSS S SS SS SSSSSSS S SSS S SS SSS bends
turns TTTT TTTT TTTTTT TTTTTT TTTTTTTT TTTT TTTT turns
5-turns 5-turns
3-turns >33< >33< >3><3< >33< > 3-turns
bridge-2 B MMM NNNNN OOO bridge-2
bridge-1 LLLLL LLLLLLLLLL BMMM HHHHH GGGG NNNNN C bridge-1
sheets GGGGG GGGGGGGGGG EEE EEEEEE DDDDD DDDDD sheets
4-turns >>44<< >>>><<<< >>>4 4-turns
summary EEEEEeTTteEEEEEEEEEE SSSeEEEeTTteEEEEEEeTTTt hHHHHh ShHHHHHHh SeEEEEEeTTteEEEEEeS B SS hHHH summary
sequence SYRLRQADGSTVDKPLEIRSSVHGPVFERADGTAVAVRVAGLDRPGLEQYFDITAHSFDDYEAAARQVPTFNIVYADREGTINYSFNGVAPKRAEGDIAF sequence
110 120 130 140 150 160 170 180 190 200
author author
Kabs/Sand HHSEEESS GGG B GGGS EEES TTSEEE SSS TT SSSS S GGGS TTSS HHHHHHHH SB TTT GGG B TTTH Kabs/Sand
chirality ++----++-+++-++----+++-+-----+-+-+-+-+--++++-+--+--+++--++---+----+++++++ +++---++ +++++- ++++ chirality
bends SSS SS SSS SSSS S SSS SSS SS SSSS S SSSS SSSS SSSSSSS S SS SS SSS bends
turns TTT TTTTT TTTTT TTTT TTTT TTTTTTTTT TTTTTTTTTT TTTTTTTTTT TTTTT turns
5-turns 5-turns
3-turns 33< >>3<< >>3<< >33< >33< >>3<<>33< >>3<< >3 3-turns
bridge-2 bridge-2
bridge-1 iii C OOO BBB a D bridge-1
sheets EEE DDD AAA sheets
4-turns <<< >>>>XX<<<< >444< >44>X 4-turns
summary HHhEEEeSgGGGg B gGGGgeEEEetTTeEEEeSSStTTtSSSS S gGGGgtTTtS hHHHHHHHHh SBtTTTtgGGGg B tTThH summary
sequence WQGNVPGDSSRYLWTETHPLDDLPRVTNPPGGFVQNSNDPPWTPTWPVTYCPANHPSYLAPQTPHSLRAQQSVRLSENDDLTLERFALQFSHRAVADRTL sequence
210 220 230 240 250 260 270 280 290 300
author author
Kabs/Sand HHHHHHHHTSS HHHHHHHHHHHT SB TT SSHHHHHHHHHHHS TTS TTEEE TTSTTT SEEES HHHHHHHHHHHHHHHHHHHSSTT Kabs/Sand
chirality +++++++++-+-++++++++++++--+-+-++-+++++++++++++--+-++-+++-+----+++++++++--++++++++++++++++++++-+-++-- chirality
bends SSSSSSSSSSS SSSSSSSSSSSS S SS SSSSSSSSSSSSSS SSS SS SS SSSSSS S S S SSSSSSSSSSSSSSSSSSSSSSS bends
turns TTTTTTTTTT TTTTTTTTTTTTTT TTTT TTTTTTTTTTTTTTTTT TTTT TTTTTTTT TTTTTTTTTTTTTTTTTTTTTTTTTT turns
5-turns >5555< 5-turns
3-turns 3< >>3<< >33< >33< >33< >33< >33< >33< >33X33< >33<> 3-turns
bridge-2 bridge-2
bridge-1 D P*P P*P bridge-1
sheets HHH HHH sheets
4-turns 4>XX><<<< >>>>XXXXX<<<< >>>>XXXXX<<<< >444< >>>>XXXXXXXXXXXXX<<<< > 4-turns
summary HHHHHHHHhtShHHHHHHHHHHHht SB tTTtShHHHHHHHHHHHhtTTt tTeEEE tTTtTTTtSEEEehHHHHHHHHHHHHHHHHHHHhtTTth summary
sequence PDLIPAALIDPDPEVQAAARLLAAWDRDFTSDSRAALLFEEWARLFAGQNFAGQAAFATPWSLDKPVSTPYGVRDPKAAVDQLRTAIANTKRKYGAIDRP sequence
310 320 330 340 350 360 370 380 390 400
author author
Kabs/Sand HHHHB BTTB B GGGT SSBEEE TTS B EEEEE SBEEE SS B EEB S STT SSSSSSHHHHTTT EE SHHHHHHH Kabs/Sand
chirality ++++ --+++--++++-++-+-+-+-------+-++--+-+++++ -+-+--+-+ --+-+-++-+++++++++++-+-----++-++++++++ chirality
bends SSSS SS SSSS SS SSS SSS S SS S SSS SSSSSSSSSSSS SSSSSSSS bends
turns TTTTT TTTT TTTTTT TTTT TTTT TTTTTTTTT TTTTTTTTT turns
5-turns >5555< >5555< 5-turns
3-turns >3<< >33< >>3<< >33< >33< >>3<< >33< 3-turns
bridge-2 Q*QQ I bridge-2
bridge-1 e F F g gQQQ e DDD HC*C I RRH RR bridge-1
sheets BBB BBBBB AAA II II sheets
4-turns >44<< >>44<< >>>>X<<<< 4-turns
summary HHHHh BTTB BgGGGgtSSeEEEe tTTt BeEEEEEeSBEEEe SS BeEEB S tTTtSSSSShHHHHhTTt EEe hHHHHHHHh summary
sequence FGDASRILNDVNVPGAAGYGNLGSFRVFTWSDPDENGIRTPVHGETWVAIEFSTPVRAYGLSYGNSRQPGTTHYSDQIERVSRADFRELLLRREQVEAAV sequence
410 420 430 440 450 460 470 480 490 500
author author
Kabs/Sand Kabs/Sand
chirality +---+- chirality
bends bends
turns turns
5-turns 5-turns
3-turns 3-turns
bridge-2 bridge-2
bridge-1 bridge-1
sheets sheets
4-turns 4-turns
summary summary
sequence QERTPFNF sequence
Messages
chain break between 63(B 232 ) and 64(B 234 )
chain break between 71(B 241 ) and 72(B 243 )
chain break between 146(B 317 ) and 147(B 319 )
chain break between 152(B 324 ) and 153(B 326 )
chain break between 164(B 337 ) and 165(B 339 )
chain break between 166(B 340 ) and 167(B 342 )
chain break between 275(B 450 ) and 276(B 452 )
chain break between 286(B 462 ) and 287(B 464 )
chain break between 295(B 472 ) and 296(B 474 )
chain break between 406(B 584 ) and 407(B 586 )
chain break between 449(B 628 ) and 450(B 630 )
chain break between 461(B 641 ) and 462(B 643 )