| Chain sequence(s) |
A: DKEINNTIDAIEDKNFKQVYKDSSYISKSDNGEVEMTERPIKIYNSLGVKDINIQDRKIKKVSKNKKRVDAQYKIKTNYGNIDRNVQFNFVKEDGMWKLDWDHSVIIPGMQKDQSIHIENLKSERGKILDRNNVELANTGTAYEIGIVPKNVSKKDYKAIAKELSISEDYIKQQMDQNWVQDDTFVPLKTVKKMDEYLSDFAKKFHLTTNETESRNYPLEKATSHLLGYVGPINSEELKQKEYKGYKDDAVIGKKGLEKLYDKKLQHEDGYRVTIVDDSNTIAHTLIEKKKKDGKDIQLTIDAKVQKSIYNNMKNDYGSGTAIHPQTGELLALVSTPSYDVYPFMYGMSNEEYNKLTEDKKEPLLNKFQITTSPGSTQKILTAMIGLNNKTLDDKTSYKIDGKGWQKDKSWGGYNVTRYEVVNGNIDLKQAIESSDNIFFARVALELGSKKFEKGMKKLGVGEDIPSDYPFYNAQISNKNLDNEILLADSGYGQGEILINPVQILSIYSALENNGNINAPHLLKDTKNKVWKKNIISKENINLLTDGMQQVVNKTHKEDIYRSYANLIGKSGTAELKGRQIGWFISYDKDNPNMMMAINVKDVQDKGMASYNAKISGKVYDELYENGNKKYDIDE
B: DKEINNTIDAIEDKNFKQVYKDSSYISKSDNGEVEMTERPIKIYNSLGVKDINIQDRKIKKRVDAQYKIKTNYGNIDRNVQFNFVKEDGMWKLDWDHSVIIPGMQKDQSIHIENLKSERGKILDRNNVELANTGTAYEIGIVPKNVSKKDYKAIAKELSISEDYIKQQMDQNWVQDDTFVPLKTVKKMDEYLSDFAKKFHLTTNETESRNYPLEKATSHLLGYVGPINSEELKQKEYKGYKDDAVIGKKGLEKLYDKKLQHEDGYRVTIVDDSNTIAHTLIEKKKKDGKDIQLTIDAKVQKSIYNNMKNDYGSGTAIHPQTGELLALVSTPSYDVYPFMYGMSNEEYNKLTEDKKEPLLNKFQITTSPGSTQKILTAMIGLNNKTLDDKTSYKIDGKGWQKDKSWGGYNVTRYEVVNGNIDLKQAIESSDNIFFARVALELGSKKFEKGMKKLGVGEDIPSDYPFYNAQILDNEILLADSGYGQGEILINPVQILSIYSALENNGNINAPHLLKDTKNKVWKKNIISKENINLLTDGMQQVVNKTHKEDIYRSYANLIGKSGTAELKGRQIGWFISYDKDNPNMMMAINVKDVQDKGMASYNAKISGKVYDELYENGNKKYDIDE input PDB |
| Selected Chain(s) | A,B |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with all chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:09)
[INFO] FoldX: Starting FoldX energy minimization (00:00:09)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:47:39)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/e708458f37ac941/tmp/folded.pdb (00:47:39)
[INFO] Main: Simulation completed successfully. (01:01:14)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 27 | D | A | -3.3747 | |
| 28 | K | A | -3.4273 | |
| 29 | E | A | -2.9111 | |
| 30 | I | A | 0.0000 | |
| 31 | N | A | -2.3657 | |
| 32 | N | A | -2.7205 | |
| 33 | T | A | 0.0000 | |
| 34 | I | A | 0.0000 | |
| 35 | D | A | -2.5299 | |
| 36 | A | A | 0.0000 | |
| 37 | I | A | 0.0000 | |
| 38 | E | A | -2.6702 | |
| 39 | D | A | -3.1291 | |
| 40 | K | A | -2.3339 | |
| 41 | N | A | -2.1341 | |
| 42 | F | A | -1.8970 | |
| 43 | K | A | -2.7278 | |
| 44 | Q | A | -2.4293 | |
| 45 | V | A | 0.0000 | |
| 46 | Y | A | -1.6221 | |
| 47 | K | A | -2.3831 | |
| 48 | D | A | -1.5285 | |
| 49 | S | A | 0.0000 | |
| 50 | S | A | 0.0000 | |
| 51 | Y | A | 1.2387 | |
| 52 | I | A | 1.8137 | |
| 53 | S | A | 0.0000 | |
| 54 | K | A | -0.8067 | |
| 55 | S | A | -0.4859 | |
| 56 | D | A | -1.6617 | |
| 57 | N | A | -1.3949 | |
| 58 | G | A | -0.9253 | |
| 59 | E | A | -1.8787 | |
| 60 | V | A | 0.0563 | |
| 61 | E | A | -0.6693 | |
| 62 | M | A | 0.0000 | |
| 63 | T | A | 0.0000 | |
| 64 | E | A | -1.3866 | |
| 65 | R | A | -1.1890 | |
| 66 | P | A | 0.0000 | |
| 67 | I | A | -0.5625 | |
| 68 | K | A | -1.7087 | |
| 69 | I | A | 0.0000 | |
| 70 | Y | A | 0.0000 | |
| 71 | N | A | -1.7281 | |
| 72 | S | A | -1.2455 | |
| 73 | L | A | 0.0000 | |
| 74 | G | A | -1.7778 | |
| 75 | V | A | -2.0948 | |
| 76 | K | A | -3.3091 | |
| 77 | D | A | -3.7774 | |
| 78 | I | A | 0.0000 | |
| 79 | N | A | -2.7097 | |
| 80 | I | A | 0.0000 | |
| 81 | Q | A | -2.5556 | |
| 82 | D | A | -2.9713 | |
| 83 | R | A | -2.6376 | |
| 84 | K | A | -2.8043 | |
| 85 | I | A | -2.1930 | |
| 86 | K | A | -2.6644 | |
| 87 | K | A | -2.6298 | |
| 88 | V | A | -0.7095 | |
| 89 | S | A | -1.5874 | |
| 90 | K | A | -2.3744 | |
| 91 | N | A | -2.1638 | |
| 92 | K | A | -2.1172 | |
| 93 | K | A | -2.1660 | |
| 94 | R | A | -1.8818 | |
| 95 | V | A | 0.0000 | |
| 96 | D | A | -2.0020 | |
| 97 | A | A | 0.0000 | |
| 98 | Q | A | -2.3816 | |
| 99 | Y | A | 0.0000 | |
| 100 | K | A | -2.8298 | |
| 101 | I | A | 0.0000 | |
| 102 | K | A | -3.6558 | |
| 103 | T | A | -2.5588 | |
| 104 | N | A | -2.0302 | |
| 105 | Y | A | -1.3448 | |
| 106 | G | A | -1.9130 | |
| 107 | N | A | -2.8807 | |
| 108 | I | A | 0.0000 | |
| 109 | D | A | -2.7689 | |
| 110 | R | A | -1.7746 | |
| 111 | N | A | -1.8192 | |
| 112 | V | A | 0.0000 | |
| 113 | Q | A | -1.2834 | |
| 114 | F | A | 0.0000 | |
| 115 | N | A | -1.0068 | |
| 116 | F | A | 0.0000 | |
| 117 | V | A | -1.3080 | |
| 118 | K | A | -2.3115 | |
| 119 | E | A | -2.1465 | |
| 120 | D | A | -2.3779 | |
| 121 | G | A | -1.7017 | |
| 122 | M | A | -1.2058 | |
| 123 | W | A | -1.6660 | |
| 124 | K | A | -1.2668 | |
| 125 | L | A | 0.0000 | |
| 126 | D | A | -0.6120 | |
| 127 | W | A | 0.0000 | |
| 128 | D | A | -1.5747 | |
| 129 | H | A | 0.0000 | |
| 130 | S | A | -0.7087 | |
| 131 | V | A | 0.0000 | |
| 132 | I | A | 0.0000 | |
| 133 | I | A | 0.0000 | |
| 134 | P | A | 0.0000 | |
| 135 | G | A | -1.0698 | |
| 136 | M | A | 0.0000 | |
| 137 | Q | A | -1.7218 | |
| 138 | K | A | -2.6566 | |
| 139 | D | A | -3.0530 | |
| 140 | Q | A | 0.0000 | |
| 141 | S | A | -1.2856 | |
| 142 | I | A | 0.0000 | |
| 143 | H | A | 0.0000 | |
| 144 | I | A | -0.4707 | |
| 145 | E | A | -1.3824 | |
| 146 | N | A | -2.1917 | |
| 147 | L | A | -3.0122 | |
| 148 | K | A | -3.4212 | |
| 149 | S | A | 0.0000 | |
| 150 | E | A | -2.9527 | |
| 151 | R | A | 0.0000 | |
| 152 | G | A | 0.0000 | |
| 153 | K | A | -1.4960 | |
| 154 | I | A | 0.0000 | |
| 155 | L | A | -0.4360 | |
| 156 | D | A | 0.0000 | |
| 157 | R | A | -0.8905 | |
| 158 | N | A | -1.4935 | |
| 159 | N | A | -0.5212 | |
| 160 | V | A | 0.2089 | |
| 161 | E | A | -0.6494 | |
| 162 | L | A | 0.0000 | |
| 163 | A | A | 0.0000 | |
| 164 | N | A | -0.8576 | |
| 165 | T | A | -1.0124 | |
| 166 | G | A | -0.8446 | |
| 167 | T | A | -1.4651 | |
| 168 | A | A | 0.0000 | |
| 169 | Y | A | -1.5796 | |
| 170 | E | A | -1.3236 | |
| 171 | I | A | 0.0000 | |
| 172 | G | A | 0.0000 | |
| 173 | I | A | 0.0000 | |
| 174 | V | A | 0.0000 | |
| 175 | P | A | -1.5735 | |
| 176 | K | A | -1.8217 | |
| 177 | N | A | -1.5169 | |
| 178 | V | A | 0.0000 | |
| 179 | S | A | -1.9834 | |
| 180 | K | A | -3.1442 | |
| 181 | K | A | -2.9926 | |
| 182 | D | A | -2.3335 | |
| 183 | Y | A | -2.7858 | |
| 184 | K | A | -3.3067 | |
| 185 | A | A | -2.3470 | |
| 186 | I | A | 0.0000 | |
| 187 | A | A | 0.0000 | |
| 188 | K | A | -3.1268 | |
| 189 | E | A | -2.8282 | |
| 190 | L | A | 0.0000 | |
| 191 | S | A | -1.4803 | |
| 192 | I | A | -1.0871 | |
| 193 | S | A | -1.7603 | |
| 194 | E | A | -2.8031 | |
| 195 | D | A | -3.0542 | |
| 196 | Y | A | -1.9239 | |
| 197 | I | A | 0.0000 | |
| 198 | K | A | -3.7320 | |
| 199 | Q | A | -3.2582 | |
| 200 | Q | A | -2.2919 | |
| 201 | M | A | 0.0000 | |
| 202 | D | A | -3.0585 | |
| 203 | Q | A | -2.1543 | |
| 204 | N | A | -1.5902 | |
| 205 | W | A | -0.1578 | |
| 206 | V | A | -1.1061 | |
| 207 | Q | A | -1.9622 | |
| 208 | D | A | -2.5068 | |
| 209 | D | A | -1.7062 | |
| 210 | T | A | 0.0000 | |
| 211 | F | A | -0.2698 | |
| 212 | V | A | 0.0000 | |
| 213 | P | A | -0.2883 | |
| 214 | L | A | 0.0000 | |
| 215 | K | A | -0.2401 | |
| 216 | T | A | -0.6411 | |
| 217 | V | A | -0.5172 | |
| 218 | K | A | -1.1255 | |
| 219 | K | A | -1.9512 | |
| 220 | M | A | -1.2528 | |
| 221 | D | A | -1.9067 | |
| 222 | E | A | -2.3043 | |
| 223 | Y | A | -0.5789 | |
| 224 | L | A | 0.0000 | |
| 225 | S | A | -2.0987 | |
| 226 | D | A | -3.1389 | |
| 227 | F | A | -2.1973 | |
| 228 | A | A | 0.0000 | |
| 229 | K | A | -3.4098 | |
| 230 | K | A | -3.1226 | |
| 231 | F | A | -1.8596 | |
| 232 | H | A | -2.4925 | |
| 233 | L | A | 0.0000 | |
| 234 | T | A | -0.7023 | |
| 235 | T | A | -1.0339 | |
| 236 | N | A | -1.5856 | |
| 237 | E | A | -2.6971 | |
| 238 | T | A | -2.0463 | |
| 239 | E | A | -2.2993 | |
| 240 | S | A | -1.2503 | |
| 241 | R | A | 0.0000 | |
| 242 | N | A | -0.9998 | |
| 243 | Y | A | 0.0000 | |
| 244 | P | A | -0.8431 | |
| 245 | L | A | -1.2012 | |
| 246 | E | A | -2.4379 | |
| 247 | K | A | -2.3734 | |
| 248 | A | A | 0.0000 | |
| 249 | T | A | 0.0000 | |
| 250 | S | A | 0.0000 | |
| 251 | H | A | 0.0000 | |
| 252 | L | A | 0.0000 | |
| 253 | L | A | 0.0000 | |
| 254 | G | A | 0.0000 | |
| 255 | Y | A | 0.0000 | |
| 256 | V | A | 0.0000 | |
| 257 | G | A | -0.1830 | |
| 258 | P | A | -0.7686 | |
| 259 | I | A | 0.0000 | |
| 260 | N | A | -2.0677 | |
| 261 | S | A | -2.0478 | |
| 262 | E | A | -2.7723 | |
| 263 | E | A | -2.5882 | |
| 264 | L | A | -2.9127 | |
| 265 | K | A | -3.5180 | |
| 266 | Q | A | -3.4634 | |
| 267 | K | A | -3.5463 | |
| 268 | E | A | -3.0023 | |
| 269 | Y | A | 0.0000 | |
| 270 | K | A | -3.3986 | |
| 271 | G | A | -2.1359 | |
| 272 | Y | A | -2.2742 | |
| 273 | K | A | -3.3335 | |
| 274 | D | A | -3.4882 | |
| 275 | D | A | -3.1341 | |
| 276 | A | A | -1.7766 | |
| 277 | V | A | -0.1961 | |
| 278 | I | A | 0.0000 | |
| 279 | G | A | 0.0000 | |
| 280 | K | A | -0.8312 | |
| 281 | K | A | -1.2606 | |
| 282 | G | A | -0.6481 | |
| 283 | L | A | 0.0000 | |
| 284 | E | A | 0.0000 | |
| 285 | K | A | -1.0846 | |
| 286 | L | A | -0.2208 | |
| 287 | Y | A | -0.6218 | |
| 288 | D | A | 0.0000 | |
| 289 | K | A | -2.7160 | |
| 290 | K | A | -2.7556 | |
| 291 | L | A | 0.0000 | |
| 292 | Q | A | -2.5879 | |
| 293 | H | A | -3.5012 | |
| 294 | E | A | -3.6795 | |
| 295 | D | A | -3.6451 | |
| 296 | G | A | 0.0000 | |
| 297 | Y | A | -2.4023 | |
| 298 | R | A | -2.0108 | |
| 299 | V | A | 0.0000 | |
| 300 | T | A | 0.0000 | |
| 301 | I | A | 0.0000 | |
| 302 | V | A | 0.0000 | |
| 303 | D | A | -1.8927 | |
| 304 | D | A | -2.9595 | |
| 306 | S | A | -1.2073 | |
| 307 | N | A | -0.7255 | |
| 308 | T | A | 0.2512 | |
| 309 | I | A | 1.3522 | |
| 310 | A | A | 0.4443 | |
| 311 | H | A | 0.1355 | |
| 312 | T | A | -0.1853 | |
| 313 | L | A | 0.0000 | |
| 314 | I | A | -1.4881 | |
| 315 | E | A | -3.0927 | |
| 316 | K | A | -3.8405 | |
| 317 | K | A | -4.3556 | |
| 318 | K | A | -4.7697 | |
| 319 | K | A | -4.8691 | |
| 320 | D | A | -4.6008 | |
| 321 | G | A | -3.6932 | |
| 322 | K | A | -3.5555 | |
| 323 | D | A | -2.1922 | |
| 324 | I | A | 0.0000 | |
| 325 | Q | A | -1.0874 | |
| 326 | L | A | 0.0000 | |
| 327 | T | A | 0.0000 | |
| 328 | I | A | 0.0000 | |
| 329 | D | A | 0.0000 | |
| 330 | A | A | 0.0000 | |
| 331 | K | A | -2.0025 | |
| 332 | V | A | 0.0000 | |
| 333 | Q | A | 0.0000 | |
| 334 | K | A | -2.4076 | |
| 335 | S | A | 0.0000 | |
| 336 | I | A | 0.0000 | |
| 337 | Y | A | 0.0000 | |
| 338 | N | A | -2.3073 | |
| 339 | N | A | -1.7873 | |
| 340 | M | A | 0.0000 | |
| 341 | K | A | -1.7026 | |
| 342 | N | A | -1.8549 | |
| 343 | D | A | 0.0000 | |
| 344 | Y | A | -1.0683 | |
| 345 | G | A | 0.0000 | |
| 346 | S | A | 0.0000 | |
| 347 | G | A | 0.0000 | |
| 348 | T | A | 0.0000 | |
| 349 | A | A | 0.0000 | |
| 350 | I | A | 0.0000 | |
| 351 | H | A | -0.4610 | |
| 352 | P | A | 0.0000 | |
| 353 | Q | A | -1.0288 | |
| 354 | T | A | -0.9280 | |
| 355 | G | A | 0.0000 | |
| 356 | E | A | -0.7083 | |
| 357 | L | A | 0.0000 | |
| 358 | L | A | 0.0000 | |
| 359 | A | A | 0.0000 | |
| 360 | L | A | 0.0000 | |
| 361 | V | A | 0.0000 | |
| 362 | S | A | 0.0000 | |
| 363 | T | A | 0.0000 | |
| 364 | P | A | -1.1389 | |
| 365 | S | A | -1.1363 | |
| 366 | Y | A | 0.0000 | |
| 367 | D | A | -1.8509 | |
| 368 | V | A | 0.0000 | |
| 369 | Y | A | 0.0000 | |
| 370 | P | A | -0.2757 | |
| 371 | F | A | 0.1435 | |
| 372 | M | A | 0.0642 | |
| 373 | Y | A | 0.1816 | |
| 374 | G | A | -0.2085 | |
| 375 | M | A | -0.6595 | |
| 376 | S | A | -2.2129 | |
| 377 | N | A | -2.8940 | |
| 378 | E | A | -3.6546 | |
| 379 | E | A | -3.1888 | |
| 380 | Y | A | -2.1015 | |
| 381 | N | A | -3.5430 | |
| 382 | K | A | -4.0152 | |
| 383 | L | A | -2.7191 | |
| 384 | T | A | -2.4221 | |
| 385 | E | A | -3.7201 | |
| 386 | D | A | -3.8417 | |
| 387 | K | A | -3.7159 | |
| 388 | K | A | -3.0220 | |
| 389 | E | A | -2.4943 | |
| 390 | P | A | 0.0000 | |
| 391 | L | A | -0.1531 | |
| 392 | L | A | 0.1479 | |
| 393 | N | A | 0.0406 | |
| 394 | K | A | 0.0000 | |
| 395 | F | A | 0.0000 | |
| 396 | Q | A | 0.2138 | |
| 397 | I | A | 0.6676 | |
| 398 | T | A | 0.4596 | |
| 399 | T | A | 0.3395 | |
| 400 | S | A | -0.0969 | |
| 401 | P | A | 0.0000 | |
| 402 | G | A | 0.0000 | |
| 403 | S | A | 0.0000 | |
| 404 | T | A | 0.0000 | |
| 405 | Q | A | 0.0000 | |
| 406 | K | A | 0.0000 | |
| 407 | I | A | 0.0000 | |
| 408 | L | A | 0.0000 | |
| 409 | T | A | 0.0000 | |
| 410 | A | A | 0.0000 | |
| 411 | M | A | 0.0000 | |
| 412 | I | A | 0.0000 | |
| 413 | G | A | 0.0000 | |
| 414 | L | A | 0.0000 | |
| 415 | N | A | -1.3513 | |
| 416 | N | A | -1.6977 | |
| 417 | K | A | -2.3084 | |
| 418 | T | A | -1.6993 | |
| 419 | L | A | 0.0000 | |
| 420 | D | A | -3.1670 | |
| 421 | D | A | -3.4557 | |
| 422 | K | A | -3.1185 | |
| 423 | T | A | -2.3472 | |
| 424 | S | A | -2.1062 | |
| 425 | Y | A | 0.0000 | |
| 426 | K | A | -2.8846 | |
| 427 | I | A | 0.0000 | |
| 428 | D | A | -2.8029 | |
| 429 | G | A | -1.9421 | |
| 430 | K | A | -2.0820 | |
| 431 | G | A | -1.0671 | |
| 432 | W | A | -1.2416 | |
| 433 | Q | A | -1.8120 | |
| 434 | K | A | -2.8770 | |
| 435 | D | A | -3.0581 | |
| 436 | K | A | -2.9231 | |
| 437 | S | A | -1.8950 | |
| 438 | W | A | 0.0000 | |
| 439 | G | A | -1.6226 | |
| 440 | G | A | -1.0451 | |
| 441 | Y | A | -0.5844 | |
| 442 | N | A | -1.0166 | |
| 443 | V | A | 0.0000 | |
| 444 | T | A | -0.5262 | |
| 445 | R | A | 0.0000 | |
| 446 | Y | A | 0.4820 | |
| 447 | E | A | -0.7633 | |
| 448 | V | A | -0.4757 | |
| 449 | V | A | -0.9069 | |
| 450 | N | A | -2.4618 | |
| 451 | G | A | -2.2037 | |
| 452 | N | A | -2.6139 | |
| 453 | I | A | 0.0000 | |
| 454 | D | A | -2.2630 | |
| 455 | L | A | 0.0000 | |
| 456 | K | A | -2.1833 | |
| 457 | Q | A | -1.0927 | |
| 458 | A | A | 0.0000 | |
| 459 | I | A | 0.0000 | |
| 460 | E | A | -1.2261 | |
| 461 | S | A | -0.5651 | |
| 462 | S | A | -0.3382 | |
| 463 | D | A | 0.0000 | |
| 464 | N | A | -0.3981 | |
| 465 | I | A | 0.0000 | |
| 466 | F | A | 0.0000 | |
| 467 | F | A | 0.0000 | |
| 468 | A | A | 0.0000 | |
| 469 | R | A | -1.1490 | |
| 470 | V | A | 0.0000 | |
| 471 | A | A | 0.0000 | |
| 472 | L | A | -1.4524 | |
| 473 | E | A | -2.0484 | |
| 474 | L | A | 0.0000 | |
| 475 | G | A | -2.2112 | |
| 476 | S | A | -2.9963 | |
| 477 | K | A | -3.5040 | |
| 478 | K | A | -3.3502 | |
| 479 | F | A | 0.0000 | |
| 480 | E | A | -3.2058 | |
| 481 | K | A | -3.5091 | |
| 482 | G | A | 0.0000 | |
| 483 | M | A | 0.0000 | |
| 484 | K | A | -2.7010 | |
| 485 | K | A | -2.3587 | |
| 486 | L | A | 0.0000 | |
| 487 | G | A | 0.0000 | |
| 488 | V | A | 0.0000 | |
| 489 | G | A | -1.8258 | |
| 490 | E | A | -2.5231 | |
| 491 | D | A | -2.4622 | |
| 492 | I | A | 0.0000 | |
| 493 | P | A | -0.8104 | |
| 494 | S | A | -0.4824 | |
| 495 | D | A | -0.3810 | |
| 496 | Y | A | 0.0000 | |
| 497 | P | A | -0.1492 | |
| 498 | F | A | 0.0000 | |
| 499 | Y | A | 0.4666 | |
| 500 | N | A | -1.0686 | |
| 501 | A | A | -0.7975 | |
| 502 | Q | A | -1.2034 | |
| 503 | I | A | 0.0000 | |
| 504 | S | A | -1.8404 | |
| 505 | N | A | -2.5649 | |
| 506 | K | A | -3.2856 | |
| 507 | N | A | -3.4424 | |
| 508 | L | A | 0.0000 | |
| 509 | D | A | -3.3805 | |
| 510 | N | A | -2.3389 | |
| 511 | E | A | -2.0361 | |
| 512 | I | A | -0.8224 | |
| 513 | L | A | -0.8567 | |
| 514 | L | A | 0.0000 | |
| 515 | A | A | 0.0000 | |
| 516 | D | A | -0.4430 | |
| 517 | S | A | 0.0000 | |
| 518 | G | A | 0.0000 | |
| 519 | Y | A | 0.0000 | |
| 520 | G | A | 0.0000 | |
| 521 | Q | A | -0.7137 | |
| 522 | G | A | -0.4016 | |
| 523 | E | A | -1.1679 | |
| 524 | I | A | 0.0000 | |
| 525 | L | A | 0.2027 | |
| 526 | I | A | 0.0000 | |
| 527 | N | A | 0.0000 | |
| 528 | P | A | 0.0000 | |
| 529 | V | A | 0.0000 | |
| 530 | Q | A | 0.0000 | |
| 531 | I | A | 0.0000 | |
| 532 | L | A | 0.0000 | |
| 533 | S | A | 0.0000 | |
| 534 | I | A | 0.0000 | |
| 535 | Y | A | 0.0000 | |
| 536 | S | A | 0.0000 | |
| 537 | A | A | 0.0000 | |
| 538 | L | A | 0.0000 | |
| 539 | E | A | -1.2355 | |
| 540 | N | A | -1.4043 | |
| 541 | N | A | -2.4142 | |
| 542 | G | A | 0.0000 | |
| 543 | N | A | -1.7239 | |
| 544 | I | A | 0.0000 | |
| 545 | N | A | -0.7248 | |
| 546 | A | A | 0.0000 | |
| 547 | P | A | 0.0000 | |
| 548 | H | A | 0.0000 | |
| 549 | L | A | 0.0000 | |
| 550 | L | A | 0.0000 | |
| 551 | K | A | -2.0791 | |
| 552 | D | A | -2.9715 | |
| 553 | T | A | -2.4427 | |
| 554 | K | A | -3.4437 | |
| 555 | N | A | -2.7493 | |
| 556 | K | A | -1.7314 | |
| 557 | V | A | -0.2592 | |
| 558 | W | A | -0.4012 | |
| 559 | K | A | -1.3489 | |
| 560 | K | A | -2.5240 | |
| 561 | N | A | -2.7860 | |
| 562 | I | A | 0.0000 | |
| 563 | I | A | 0.0000 | |
| 564 | S | A | -2.2741 | |
| 565 | K | A | -3.4256 | |
| 566 | E | A | -3.2752 | |
| 567 | N | A | -2.5679 | |
| 568 | I | A | 0.0000 | |
| 569 | N | A | -2.6255 | |
| 570 | L | A | -2.2605 | |
| 571 | L | A | 0.0000 | |
| 572 | T | A | 0.0000 | |
| 573 | D | A | -2.0844 | |
| 574 | G | A | 0.0000 | |
| 575 | M | A | 0.0000 | |
| 576 | Q | A | -1.4499 | |
| 577 | Q | A | -1.7686 | |
| 578 | V | A | 0.0000 | |
| 579 | V | A | 0.0000 | |
| 580 | N | A | -1.9280 | |
| 581 | K | A | -2.6308 | |
| 582 | T | A | -1.6728 | |
| 583 | H | A | 0.0000 | |
| 584 | K | A | -2.7853 | |
| 585 | E | A | -2.8067 | |
| 586 | D | A | 0.0000 | |
| 587 | I | A | 0.0000 | |
| 588 | Y | A | -1.1165 | |
| 589 | R | A | -0.8497 | |
| 590 | S | A | -0.3494 | |
| 591 | Y | A | -0.7898 | |
| 592 | A | A | -1.0400 | |
| 593 | N | A | -1.1057 | |
| 594 | L | A | 0.0000 | |
| 595 | I | A | 0.0000 | |
| 596 | G | A | 0.0000 | |
| 597 | K | A | 0.0000 | |
| 598 | S | A | 0.0000 | |
| 599 | G | A | 0.0000 | |
| 600 | T | A | -0.2190 | |
| 601 | A | A | -1.1490 | |
| 602 | E | A | -2.7883 | |
| 603 | L | A | -2.1707 | |
| 604 | K | A | -2.3285 | |
| 611 | G | A | -2.1282 | |
| 612 | R | A | -3.2213 | |
| 613 | Q | A | -2.4980 | |
| 614 | I | A | -1.1638 | |
| 615 | G | A | 0.0000 | |
| 616 | W | A | 0.0000 | |
| 617 | F | A | 0.0000 | |
| 618 | I | A | 0.0000 | |
| 619 | S | A | 0.0000 | |
| 620 | Y | A | 0.0000 | |
| 621 | D | A | 0.0000 | |
| 622 | K | A | -1.7349 | |
| 623 | D | A | -2.4575 | |
| 624 | N | A | -1.7466 | |
| 625 | P | A | -1.1676 | |
| 626 | N | A | -0.8424 | |
| 627 | M | A | 0.0000 | |
| 628 | M | A | 0.0000 | |
| 629 | M | A | 0.0000 | |
| 630 | A | A | 0.0000 | |
| 631 | I | A | 0.0000 | |
| 632 | N | A | 0.0000 | |
| 633 | V | A | 0.0000 | |
| 634 | K | A | -1.1286 | |
| 635 | D | A | -1.9862 | |
| 636 | V | A | 0.0000 | |
| 637 | Q | A | -2.3742 | |
| 638 | D | A | -2.7142 | |
| 639 | K | A | -1.9877 | |
| 640 | G | A | -1.4586 | |
| 641 | M | A | -0.9037 | |
| 642 | A | A | -0.3145 | |
| 643 | S | A | -0.9451 | |
| 644 | Y | A | -0.8232 | |
| 645 | N | A | 0.0000 | |
| 646 | A | A | 0.0000 | |
| 647 | K | A | -1.9755 | |
| 648 | I | A | 0.0000 | |
| 649 | S | A | 0.0000 | |
| 650 | G | A | 0.0000 | |
| 651 | K | A | -2.8195 | |
| 652 | V | A | 0.0000 | |
| 653 | Y | A | 0.0000 | |
| 654 | D | A | -3.0082 | |
| 655 | E | A | -3.3553 | |
| 656 | L | A | 0.0000 | |
| 657 | Y | A | 0.0000 | |
| 658 | E | A | -3.9230 | |
| 659 | N | A | -3.6468 | |
| 660 | G | A | -2.9153 | |
| 661 | N | A | -3.1139 | |
| 662 | K | A | -3.4071 | |
| 663 | K | A | -3.2625 | |
| 664 | Y | A | 0.0000 | |
| 665 | D | A | -2.4021 | |
| 666 | I | A | 0.0000 | |
| 667 | D | A | -2.9704 | |
| 668 | E | A | -3.7609 | |
| 27 | D | B | -3.1894 | |
| 28 | K | B | -3.8536 | |
| 29 | E | B | -3.4404 | |
| 30 | I | B | 0.0000 | |
| 31 | N | B | -2.7808 | |
| 32 | N | B | -3.3112 | |
| 33 | T | B | 0.0000 | |
| 34 | I | B | 0.0000 | |
| 35 | D | B | -2.9490 | |
| 36 | A | B | 0.0000 | |
| 37 | I | B | 0.0000 | |
| 38 | E | B | -2.4628 | |
| 39 | D | B | -3.2168 | |
| 40 | K | B | -2.3425 | |
| 41 | N | B | -2.4928 | |
| 42 | F | B | -2.2769 | |
| 43 | K | B | -2.8969 | |
| 44 | Q | B | -2.6213 | |
| 45 | V | B | 0.0000 | |
| 46 | Y | B | -1.9077 | |
| 47 | K | B | -2.5584 | |
| 48 | D | B | -1.7253 | |
| 49 | S | B | 0.0000 | |
| 50 | S | B | 0.0000 | |
| 51 | Y | B | 1.2263 | |
| 52 | I | B | 1.4614 | |
| 53 | S | B | 0.0000 | |
| 54 | K | B | -1.2268 | |
| 55 | S | B | -0.7764 | |
| 56 | D | B | -1.9239 | |
| 57 | N | B | -1.7137 | |
| 58 | G | B | -1.0500 | |
| 59 | E | B | -1.8218 | |
| 60 | V | B | -0.0520 | |
| 61 | E | B | -0.7916 | |
| 62 | M | B | 0.0000 | |
| 63 | T | B | 0.0000 | |
| 64 | E | B | -1.7469 | |
| 65 | R | B | -1.1382 | |
| 66 | P | B | 0.0000 | |
| 67 | I | B | -0.8278 | |
| 68 | K | B | -2.1779 | |
| 69 | I | B | 0.0000 | |
| 70 | Y | B | 0.0000 | |
| 71 | N | B | -1.7227 | |
| 72 | S | B | -1.3924 | |
| 73 | L | B | 0.0000 | |
| 74 | G | B | -1.6921 | |
| 75 | V | B | -1.8222 | |
| 76 | K | B | -2.8816 | |
| 77 | D | B | -2.8620 | |
| 78 | I | B | 0.0000 | |
| 79 | N | B | -2.2800 | |
| 80 | I | B | 0.0000 | |
| 81 | Q | B | -2.9478 | |
| 82 | D | B | -3.1629 | |
| 83 | R | B | -2.7552 | |
| 84 | K | B | -3.0202 | |
| 85 | I | B | -2.3833 | |
| 86 | K | B | -2.9980 | |
| 87 | K | B | -2.7901 | |
| 94 | R | B | -3.2868 | |
| 95 | V | B | 0.0000 | |
| 96 | D | B | -2.6931 | |
| 97 | A | B | 0.0000 | |
| 98 | Q | B | -2.9900 | |
| 99 | Y | B | 0.0000 | |
| 100 | K | B | -2.5739 | |
| 101 | I | B | 0.0000 | |
| 102 | K | B | -2.6340 | |
| 103 | T | B | -2.0766 | |
| 104 | N | B | -1.7884 | |
| 105 | Y | B | -1.1797 | |
| 106 | G | B | -1.7603 | |
| 107 | N | B | -2.5371 | |
| 108 | I | B | 0.0000 | |
| 109 | D | B | -2.9612 | |
| 110 | R | B | -2.2554 | |
| 111 | N | B | -2.4961 | |
| 112 | V | B | 0.0000 | |
| 113 | Q | B | -2.1229 | |
| 114 | F | B | 0.0000 | |
| 115 | N | B | -1.9884 | |
| 116 | F | B | 0.0000 | |
| 117 | V | B | -0.9236 | |
| 118 | K | B | -1.9584 | |
| 119 | E | B | -1.7371 | |
| 120 | D | B | -2.3392 | |
| 121 | G | B | -1.3842 | |
| 122 | M | B | -0.4969 | |
| 123 | W | B | -1.1615 | |
| 124 | K | B | -1.1585 | |
| 125 | L | B | 0.0000 | |
| 126 | D | B | -0.9526 | |
| 127 | W | B | 0.0000 | |
| 128 | D | B | -2.2178 | |
| 129 | H | B | 0.0000 | |
| 130 | S | B | -0.9764 | |
| 131 | V | B | 0.0000 | |
| 132 | I | B | 0.0000 | |
| 133 | I | B | 0.0000 | |
| 134 | P | B | 0.0000 | |
| 135 | G | B | 0.0000 | |
| 136 | M | B | 0.0000 | |
| 137 | Q | B | -2.0772 | |
| 138 | K | B | -3.3059 | |
| 139 | D | B | -3.4004 | |
| 140 | Q | B | 0.0000 | |
| 141 | S | B | -1.3865 | |
| 142 | I | B | 0.0000 | |
| 143 | H | B | -0.4580 | |
| 144 | I | B | -0.5414 | |
| 145 | E | B | -1.4489 | |
| 146 | N | B | -2.3891 | |
| 147 | L | B | -2.9755 | |
| 148 | K | B | -3.3485 | |
| 149 | S | B | -3.4095 | |
| 150 | E | B | -2.8214 | |
| 151 | R | B | 0.0000 | |
| 152 | G | B | 0.0000 | |
| 153 | K | B | -1.3639 | |
| 154 | I | B | 0.0000 | |
| 155 | L | B | -0.2495 | |
| 156 | D | B | 0.0000 | |
| 157 | R | B | -0.7605 | |
| 158 | N | B | -1.1924 | |
| 159 | N | B | -0.4403 | |
| 160 | V | B | 0.4396 | |
| 161 | E | B | -0.2572 | |
| 162 | L | B | 0.0000 | |
| 163 | A | B | 0.0000 | |
| 164 | N | B | -0.7167 | |
| 165 | T | B | -0.9714 | |
| 166 | G | B | -0.8640 | |
| 167 | T | B | -1.4658 | |
| 168 | A | B | 0.0000 | |
| 169 | Y | B | -1.5035 | |
| 170 | E | B | -1.2930 | |
| 171 | I | B | 0.0000 | |
| 172 | G | B | 0.0000 | |
| 173 | I | B | 0.0000 | |
| 174 | V | B | 0.0000 | |
| 175 | P | B | -1.9039 | |
| 176 | K | B | -2.3225 | |
| 177 | N | B | -1.7334 | |
| 178 | V | B | 0.0000 | |
| 179 | S | B | -1.9050 | |
| 180 | K | B | -3.2054 | |
| 181 | K | B | -3.0334 | |
| 182 | D | B | -2.4243 | |
| 183 | Y | B | 0.0000 | |
| 184 | K | B | -3.4114 | |
| 185 | A | B | -2.2645 | |
| 186 | I | B | 0.0000 | |
| 187 | A | B | 0.0000 | |
| 188 | K | B | -3.0916 | |
| 189 | E | B | -2.8018 | |
| 190 | L | B | 0.0000 | |
| 191 | S | B | -1.5799 | |
| 192 | I | B | -0.8985 | |
| 193 | S | B | -1.5558 | |
| 194 | E | B | -2.7270 | |
| 195 | D | B | -2.8685 | |
| 196 | Y | B | -1.6514 | |
| 197 | I | B | 0.0000 | |
| 198 | K | B | -3.4478 | |
| 199 | Q | B | -3.0839 | |
| 200 | Q | B | -2.1970 | |
| 201 | M | B | -2.2318 | |
| 202 | D | B | -2.9499 | |
| 203 | Q | B | -2.0295 | |
| 204 | N | B | -1.4983 | |
| 205 | W | B | -0.1145 | |
| 206 | V | B | -1.2378 | |
| 207 | Q | B | -2.5300 | |
| 208 | D | B | -3.0687 | |
| 209 | D | B | -2.6618 | |
| 210 | T | B | -1.2428 | |
| 211 | F | B | -0.5852 | |
| 212 | V | B | 0.0000 | |
| 213 | P | B | -0.2528 | |
| 214 | L | B | 0.0000 | |
| 215 | K | B | -0.2488 | |
| 216 | T | B | -0.6509 | |
| 217 | V | B | -0.7431 | |
| 218 | K | B | -1.3331 | |
| 219 | K | B | -2.1022 | |
| 220 | M | B | -1.4716 | |
| 221 | D | B | -2.1009 | |
| 222 | E | B | -2.2826 | |
| 223 | Y | B | -0.3874 | |
| 224 | L | B | -1.4522 | |
| 225 | S | B | -2.1407 | |
| 226 | D | B | -3.0605 | |
| 227 | F | B | 0.0000 | |
| 228 | A | B | 0.0000 | |
| 229 | K | B | -3.3974 | |
| 230 | K | B | -3.0956 | |
| 231 | F | B | -1.8444 | |
| 232 | H | B | -2.4126 | |
| 233 | L | B | 0.0000 | |
| 234 | T | B | -0.6803 | |
| 235 | T | B | -1.0572 | |
| 236 | N | B | -1.6129 | |
| 237 | E | B | -2.5491 | |
| 238 | T | B | -2.0206 | |
| 239 | E | B | -2.2872 | |
| 240 | S | B | -1.2375 | |
| 241 | R | B | 0.0000 | |
| 242 | N | B | -0.8993 | |
| 243 | Y | B | 0.0000 | |
| 244 | P | B | -0.6752 | |
| 245 | L | B | -1.0082 | |
| 246 | E | B | -2.0790 | |
| 247 | K | B | -2.2024 | |
| 248 | A | B | 0.0000 | |
| 249 | T | B | 0.0000 | |
| 250 | S | B | 0.0000 | |
| 251 | H | B | 0.0000 | |
| 252 | L | B | 0.0000 | |
| 253 | L | B | 0.0000 | |
| 254 | G | B | 0.0000 | |
| 255 | Y | B | 0.0000 | |
| 256 | V | B | 0.0000 | |
| 257 | G | B | -0.1952 | |
| 258 | P | B | -0.7730 | |
| 259 | I | B | 0.0000 | |
| 260 | N | B | -2.0590 | |
| 261 | S | B | -2.1355 | |
| 262 | E | B | -2.7537 | |
| 263 | E | B | -2.8458 | |
| 264 | L | B | -3.2146 | |
| 265 | K | B | -3.6309 | |
| 266 | Q | B | -3.5689 | |
| 267 | K | B | -3.8537 | |
| 268 | E | B | -3.7394 | |
| 269 | Y | B | -3.3672 | |
| 270 | K | B | -3.5832 | |
| 271 | G | B | -2.4018 | |
| 272 | Y | B | -2.6984 | |
| 273 | K | B | -3.4020 | |
| 274 | D | B | -3.5549 | |
| 275 | D | B | -3.2561 | |
| 276 | A | B | -2.0264 | |
| 277 | V | B | -0.5588 | |
| 278 | I | B | 0.0000 | |
| 279 | G | B | 0.0000 | |
| 280 | K | B | -1.1309 | |
| 281 | K | B | -1.7947 | |
| 282 | G | B | -0.9103 | |
| 283 | L | B | 0.0000 | |
| 284 | E | B | 0.0000 | |
| 285 | K | B | -1.3688 | |
| 286 | L | B | -0.2446 | |
| 287 | Y | B | -0.5514 | |
| 288 | D | B | 0.0000 | |
| 289 | K | B | -2.6280 | |
| 290 | K | B | -2.3716 | |
| 291 | L | B | 0.0000 | |
| 292 | Q | B | -2.4016 | |
| 293 | H | B | -3.2922 | |
| 294 | E | B | -3.7083 | |
| 295 | D | B | -3.6654 | |
| 296 | G | B | 0.0000 | |
| 297 | Y | B | -2.5345 | |
| 298 | R | B | -2.0900 | |
| 299 | V | B | 0.0000 | |
| 300 | T | B | 0.0000 | |
| 301 | I | B | 0.0000 | |
| 302 | V | B | 0.0000 | |
| 303 | D | B | -1.7994 | |
| 304 | D | B | -2.9412 | |
| 306 | S | B | -1.0981 | |
| 307 | N | B | -0.7298 | |
| 308 | T | B | 0.2729 | |
| 309 | I | B | 1.3770 | |
| 310 | A | B | 0.7223 | |
| 311 | H | B | 0.0000 | |
| 312 | T | B | -0.0630 | |
| 313 | L | B | -0.7815 | |
| 314 | I | B | -1.7042 | |
| 315 | E | B | -3.1322 | |
| 316 | K | B | -3.9302 | |
| 317 | K | B | -4.4034 | |
| 318 | K | B | -4.4373 | |
| 319 | K | B | -4.5611 | |
| 320 | D | B | -4.2503 | |
| 321 | G | B | -3.4164 | |
| 322 | K | B | -3.4219 | |
| 323 | D | B | -2.1014 | |
| 324 | I | B | 0.0000 | |
| 325 | Q | B | -1.0205 | |
| 326 | L | B | 0.0000 | |
| 327 | T | B | 0.0000 | |
| 328 | I | B | 0.0000 | |
| 329 | D | B | 0.0000 | |
| 330 | A | B | 0.0000 | |
| 331 | K | B | -0.9626 | |
| 332 | V | B | 0.0000 | |
| 333 | Q | B | 0.0000 | |
| 334 | K | B | -1.9298 | |
| 335 | S | B | 0.0000 | |
| 336 | I | B | 0.0000 | |
| 337 | Y | B | 0.0000 | |
| 338 | N | B | -2.4283 | |
| 339 | N | B | -1.9263 | |
| 340 | M | B | 0.0000 | |
| 341 | K | B | -2.2521 | |
| 342 | N | B | -2.0834 | |
| 343 | D | B | 0.0000 | |
| 344 | Y | B | -0.9782 | |
| 345 | G | B | 0.0000 | |
| 346 | S | B | 0.0000 | |
| 347 | G | B | 0.0000 | |
| 348 | T | B | 0.0000 | |
| 349 | A | B | 0.0000 | |
| 350 | I | B | 0.0000 | |
| 351 | H | B | -0.4594 | |
| 352 | P | B | 0.0000 | |
| 353 | Q | B | -0.9157 | |
| 354 | T | B | -0.9283 | |
| 355 | G | B | 0.0000 | |
| 356 | E | B | -0.7297 | |
| 357 | L | B | 0.0000 | |
| 358 | L | B | 0.0000 | |
| 359 | A | B | 0.0000 | |
| 360 | L | B | 0.0000 | |
| 361 | V | B | 0.0000 | |
| 362 | S | B | 0.0000 | |
| 363 | T | B | 0.0000 | |
| 364 | P | B | -1.1641 | |
| 365 | S | B | -1.1198 | |
| 366 | Y | B | 0.0000 | |
| 367 | D | B | -1.3316 | |
| 368 | V | B | 0.0000 | |
| 369 | Y | B | 0.0000 | |
| 370 | P | B | -0.0520 | |
| 371 | F | B | 0.3311 | |
| 372 | M | B | 0.1516 | |
| 373 | Y | B | 0.1117 | |
| 374 | G | B | -0.2290 | |
| 375 | M | B | -0.5427 | |
| 376 | S | B | -1.3991 | |
| 377 | N | B | -2.6539 | |
| 378 | E | B | -3.2851 | |
| 379 | E | B | -2.6036 | |
| 380 | Y | B | -1.8317 | |
| 381 | N | B | -3.0571 | |
| 382 | K | B | -3.6344 | |
| 383 | L | B | -2.3032 | |
| 384 | T | B | -2.1597 | |
| 385 | E | B | -3.5374 | |
| 386 | D | B | -3.6019 | |
| 387 | K | B | -3.4994 | |
| 388 | K | B | -2.7639 | |
| 389 | E | B | -2.2715 | |
| 390 | P | B | 0.0000 | |
| 391 | L | B | -0.1038 | |
| 392 | L | B | 0.1848 | |
| 393 | N | B | 0.0538 | |
| 394 | K | B | 0.0000 | |
| 395 | F | B | 0.0000 | |
| 396 | Q | B | 0.1903 | |
| 397 | I | B | 0.5491 | |
| 398 | T | B | 0.1127 | |
| 399 | T | B | -0.0563 | |
| 400 | S | B | -0.8630 | |
| 401 | P | B | 0.0000 | |
| 402 | G | B | 0.0000 | |
| 403 | S | B | 0.0000 | |
| 404 | T | B | 0.0000 | |
| 405 | Q | B | 0.0000 | |
| 406 | K | B | 0.0000 | |
| 407 | I | B | 0.0000 | |
| 408 | L | B | 0.0000 | |
| 409 | T | B | 0.0000 | |
| 410 | A | B | 0.0000 | |
| 411 | M | B | 0.0000 | |
| 412 | I | B | 0.0000 | |
| 413 | G | B | 0.0000 | |
| 414 | L | B | 0.0000 | |
| 415 | N | B | -1.5159 | |
| 416 | N | B | -1.8570 | |
| 417 | K | B | -2.3372 | |
| 418 | T | B | -1.6952 | |
| 419 | L | B | 0.0000 | |
| 420 | D | B | -3.2416 | |
| 421 | D | B | -3.7026 | |
| 422 | K | B | -3.2459 | |
| 423 | T | B | -2.4296 | |
| 424 | S | B | -2.2256 | |
| 425 | Y | B | 0.0000 | |
| 426 | K | B | -3.0643 | |
| 427 | I | B | 0.0000 | |
| 428 | D | B | -3.0247 | |
| 429 | G | B | -1.9354 | |
| 430 | K | B | -2.2648 | |
| 431 | G | B | -1.3044 | |
| 432 | W | B | -1.4955 | |
| 433 | Q | B | -1.7012 | |
| 434 | K | B | -2.3153 | |
| 435 | D | B | -3.1918 | |
| 436 | K | B | -3.0482 | |
| 437 | S | B | -1.9136 | |
| 438 | W | B | 0.0000 | |
| 439 | G | B | -1.5020 | |
| 440 | G | B | -1.0796 | |
| 441 | Y | B | -0.6197 | |
| 442 | N | B | -1.2173 | |
| 443 | V | B | 0.0000 | |
| 444 | T | B | -0.7803 | |
| 445 | R | B | 0.0000 | |
| 446 | Y | B | -0.4454 | |
| 447 | E | B | -1.0525 | |
| 448 | V | B | -0.4991 | |
| 449 | V | B | -0.6114 | |
| 450 | N | B | -2.4395 | |
| 451 | G | B | -2.3571 | |
| 452 | N | B | -2.7774 | |
| 453 | I | B | 0.0000 | |
| 454 | D | B | -2.5196 | |
| 455 | L | B | 0.0000 | |
| 456 | K | B | -2.1993 | |
| 457 | Q | B | -1.2637 | |
| 458 | A | B | 0.0000 | |
| 459 | I | B | 0.0000 | |
| 460 | E | B | -1.2065 | |
| 461 | S | B | 0.0000 | |
| 462 | S | B | 0.0000 | |
| 463 | D | B | 0.0000 | |
| 464 | N | B | 0.0000 | |
| 465 | I | B | 0.0000 | |
| 466 | F | B | 0.0000 | |
| 467 | F | B | 0.0000 | |
| 468 | A | B | 0.0000 | |
| 469 | R | B | -1.1256 | |
| 470 | V | B | 0.0000 | |
| 471 | A | B | 0.0000 | |
| 472 | L | B | -1.3373 | |
| 473 | E | B | -2.0985 | |
| 474 | L | B | 0.0000 | |
| 475 | G | B | -2.3338 | |
| 476 | S | B | -2.9311 | |
| 477 | K | B | -3.5514 | |
| 478 | K | B | -3.6805 | |
| 479 | F | B | 0.0000 | |
| 480 | E | B | -3.3292 | |
| 481 | K | B | -3.8195 | |
| 482 | G | B | 0.0000 | |
| 483 | M | B | 0.0000 | |
| 484 | K | B | -2.5342 | |
| 485 | K | B | -2.6903 | |
| 486 | L | B | 0.0000 | |
| 487 | G | B | 0.0000 | |
| 488 | V | B | 0.0000 | |
| 489 | G | B | -1.3887 | |
| 490 | E | B | -2.0500 | |
| 491 | D | B | -2.2544 | |
| 492 | I | B | 0.0000 | |
| 493 | P | B | -0.7392 | |
| 494 | S | B | -0.4748 | |
| 495 | D | B | -0.2351 | |
| 496 | Y | B | 0.0000 | |
| 497 | P | B | -0.1549 | |
| 498 | F | B | 0.0000 | |
| 499 | Y | B | 0.1988 | |
| 500 | N | B | -1.3852 | |
| 501 | A | B | 0.0000 | |
| 502 | Q | B | -1.0284 | |
| 503 | I | B | -0.3477 | |
| 508 | L | B | -1.7882 | |
| 509 | D | B | -2.8588 | |
| 510 | N | B | -2.3393 | |
| 511 | E | B | -1.7908 | |
| 512 | I | B | -0.6171 | |
| 513 | L | B | -0.9682 | |
| 514 | L | B | 0.0000 | |
| 515 | A | B | 0.0000 | |
| 516 | D | B | -0.7142 | |
| 517 | S | B | 0.0000 | |
| 518 | G | B | 0.0000 | |
| 519 | Y | B | 0.0000 | |
| 520 | G | B | 0.0000 | |
| 521 | Q | B | -1.5289 | |
| 522 | G | B | -1.4173 | |
| 523 | E | B | -2.1282 | |
| 524 | I | B | 0.0000 | |
| 525 | L | B | -0.3884 | |
| 526 | I | B | 0.0000 | |
| 527 | N | B | 0.0000 | |
| 528 | P | B | 0.0000 | |
| 529 | V | B | 0.0000 | |
| 530 | Q | B | 0.0000 | |
| 531 | I | B | 0.0000 | |
| 532 | L | B | 0.0000 | |
| 533 | S | B | 0.0000 | |
| 534 | I | B | 0.0000 | |
| 535 | Y | B | 0.0000 | |
| 536 | S | B | 0.0000 | |
| 537 | A | B | 0.0000 | |
| 538 | L | B | 0.0000 | |
| 539 | E | B | -1.1485 | |
| 540 | N | B | -1.5363 | |
| 541 | N | B | -2.3891 | |
| 542 | G | B | 0.0000 | |
| 543 | N | B | -1.7030 | |
| 544 | I | B | 0.0000 | |
| 545 | N | B | 0.0000 | |
| 546 | A | B | 0.0000 | |
| 547 | P | B | 0.0000 | |
| 548 | H | B | 0.0000 | |
| 549 | L | B | 0.0000 | |
| 550 | L | B | 0.0000 | |
| 551 | K | B | -2.2004 | |
| 552 | D | B | -3.1527 | |
| 553 | T | B | -2.5138 | |
| 554 | K | B | -3.5036 | |
| 555 | N | B | -2.6802 | |
| 556 | K | B | -1.7077 | |
| 557 | V | B | -0.3652 | |
| 558 | W | B | -0.3917 | |
| 559 | K | B | -1.4154 | |
| 560 | K | B | -2.5742 | |
| 561 | N | B | -2.8557 | |
| 562 | I | B | 0.0000 | |
| 563 | I | B | 0.0000 | |
| 564 | S | B | -2.3070 | |
| 565 | K | B | -3.4707 | |
| 566 | E | B | -3.3584 | |
| 567 | N | B | -2.6832 | |
| 568 | I | B | 0.0000 | |
| 569 | N | B | -2.7092 | |
| 570 | L | B | 0.0000 | |
| 571 | L | B | 0.0000 | |
| 572 | T | B | 0.0000 | |
| 573 | D | B | -2.1384 | |
| 574 | G | B | 0.0000 | |
| 575 | M | B | 0.0000 | |
| 576 | Q | B | -1.4890 | |
| 577 | Q | B | -1.8211 | |
| 578 | V | B | 0.0000 | |
| 579 | V | B | 0.0000 | |
| 580 | N | B | -1.9367 | |
| 581 | K | B | -2.6052 | |
| 582 | T | B | -1.6292 | |
| 583 | H | B | 0.0000 | |
| 584 | K | B | -2.5537 | |
| 585 | E | B | -2.8016 | |
| 586 | D | B | -2.0370 | |
| 587 | I | B | 0.0000 | |
| 588 | Y | B | -1.1169 | |
| 589 | R | B | -0.8881 | |
| 590 | S | B | -0.4211 | |
| 591 | Y | B | -1.2423 | |
| 592 | A | B | -1.1847 | |
| 593 | N | B | -1.2639 | |
| 594 | L | B | 0.0000 | |
| 595 | I | B | 0.0000 | |
| 596 | G | B | 0.0000 | |
| 597 | K | B | 0.0000 | |
| 598 | S | B | 0.0000 | |
| 599 | G | B | 0.0000 | |
| 600 | T | B | 0.0000 | |
| 601 | A | B | 0.0000 | |
| 602 | E | B | -2.9883 | |
| 603 | L | B | -2.3234 | |
| 604 | K | B | -2.7720 | |
| 611 | G | B | -2.1830 | |
| 612 | R | B | -3.2077 | |
| 613 | Q | B | -2.5962 | |
| 614 | I | B | 0.0000 | |
| 615 | G | B | 0.0000 | |
| 616 | W | B | 0.0000 | |
| 617 | F | B | 0.0000 | |
| 618 | I | B | 0.0000 | |
| 619 | S | B | 0.0000 | |
| 620 | Y | B | 0.0000 | |
| 621 | D | B | 0.0000 | |
| 622 | K | B | -1.8840 | |
| 623 | D | B | -2.3898 | |
| 624 | N | B | -1.8696 | |
| 625 | P | B | -1.1915 | |
| 626 | N | B | -0.8701 | |
| 627 | M | B | 0.0000 | |
| 628 | M | B | 0.0000 | |
| 629 | M | B | 0.0000 | |
| 630 | A | B | 0.0000 | |
| 631 | I | B | 0.0000 | |
| 632 | N | B | 0.0000 | |
| 633 | V | B | 0.0000 | |
| 634 | K | B | -0.9621 | |
| 635 | D | B | -1.9665 | |
| 636 | V | B | 0.0000 | |
| 637 | Q | B | -2.5459 | |
| 638 | D | B | -2.9204 | |
| 639 | K | B | -2.2929 | |
| 640 | G | B | -1.5681 | |
| 641 | M | B | -0.8689 | |
| 642 | A | B | -0.3405 | |
| 643 | S | B | -0.9265 | |
| 644 | Y | B | -0.8713 | |
| 645 | N | B | 0.0000 | |
| 646 | A | B | 0.0000 | |
| 647 | K | B | -2.0835 | |
| 648 | I | B | 0.0000 | |
| 649 | S | B | 0.0000 | |
| 650 | G | B | 0.0000 | |
| 651 | K | B | -2.8622 | |
| 652 | V | B | 0.0000 | |
| 653 | Y | B | 0.0000 | |
| 654 | D | B | -2.9746 | |
| 655 | E | B | -3.2474 | |
| 656 | L | B | 0.0000 | |
| 657 | Y | B | 0.0000 | |
| 658 | E | B | -3.9169 | |
| 659 | N | B | -3.6440 | |
| 660 | G | B | -2.7858 | |
| 661 | N | B | -2.8995 | |
| 662 | K | B | -2.8588 | |
| 663 | K | B | -2.9419 | |
| 664 | Y | B | 0.0000 | |
| 665 | D | B | -2.2432 | |
| 666 | I | B | 0.0000 | |
| 667 | D | B | -2.8042 | |
| 668 | E | B | -3.4382 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -1.2173 | 2.9083 | View | CSV | PDB |
| 4.5 | -1.3074 | 2.8003 | View | CSV | PDB |
| 5.0 | -1.4132 | 2.7164 | View | CSV | PDB |
| 5.5 | -1.5121 | 2.6163 | View | CSV | PDB |
| 6.0 | -1.5777 | 2.5094 | View | CSV | PDB |
| 6.5 | -1.5923 | 2.4003 | View | CSV | PDB |
| 7.0 | -1.5594 | 2.2905 | View | CSV | PDB |
| 7.5 | -1.4964 | 2.1909 | View | CSV | PDB |
| 8.0 | -1.4168 | 2.1203 | View | CSV | PDB |
| 8.5 | -1.3247 | 2.0579 | View | CSV | PDB |
| 9.0 | -1.2182 | 2.0118 | View | CSV | PDB |
ALA alanine
ARG arginine
ASN asparagine
ASP aspartic acid
CYS cysteine
GLN glutamine
GLU glutamic acid
GLY glycine
HIS histidine
ILE isoleucine
LEU leucine
LYS lysine
MET methionine
PHE phenylalanine
PRO proline
SER serine
THR threonine
TRP tryptophan
TYR tyrosine
VAL valine