| Chain sequence(s) | MDTSMQSIRILMFPWLAHGHISPFLQLAKSLSKRNFITYICSTQATLNSIKPTLTDKDSISIKLVQLQIPTSPDLPPHYHTTNGLPPHLMTTLKKHLDASRPEFSKILETLKPDILLYDFLQPWAPLEAYLHGIPSVLFYSTGAAITSYLMHEWTEPKSEYPFSSIYFREHEFHIQERLVNIETNDDERLTDCVGRSSDIVLIKTFRALEGKYIDYLSRLTGKKFVPVGGLIQSELASKEGSKNGNWIIEWLDKREERSTIFASFGSEYFLSENELEGIALGLERSGFGFIWVVRFPIGEEKVKLEEVLPKGFFDRVGERGIVVEGWVPQRDILAHKSVTGFLSHCGWSSVMEGIYFGVPIIAMPMHLDQPLNARLVEEVGFGKEVVRDRDGKVDGGEVARVTKMVIGNIGDVRRKVEELREDMLRNREGAIEDAVEELVAVLRMRDRSNLASTDSMKDLNSMIADERVLSANV input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:20)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f6c474f566c67/tmp/folded.pdb (00:08:20)
[INFO] Main: Simulation completed successfully. (00:17:19)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 0.1276 | |
| 2 | D | A | -1.2264 | |
| 3 | T | A | -0.6118 | |
| 4 | S | A | -0.5006 | |
| 5 | M | A | 0.0054 | |
| 6 | Q | A | -0.8675 | |
| 7 | S | A | -0.6328 | |
| 8 | I | A | -0.2639 | |
| 9 | R | A | -0.8475 | |
| 10 | I | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | H | A | -0.9696 | |
| 19 | G | A | -0.8949 | |
| 20 | H | A | -0.4022 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.3388 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | Q | A | -0.2755 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.6819 | |
| 30 | S | A | -1.1616 | |
| 31 | L | A | 0.0000 | |
| 32 | S | A | -1.0769 | |
| 33 | K | A | -2.0674 | |
| 34 | R | A | -1.5018 | |
| 35 | N | A | -1.2562 | |
| 36 | F | A | 0.0000 | |
| 37 | I | A | -0.1858 | |
| 38 | T | A | 0.0000 | |
| 39 | Y | A | 0.0000 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | T | A | 0.0000 | |
| 44 | Q | A | -2.0197 | |
| 45 | A | A | -1.3878 | |
| 46 | T | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | N | A | -2.1138 | |
| 49 | S | A | -1.4872 | |
| 50 | I | A | 0.0000 | |
| 51 | K | A | -2.2648 | |
| 52 | P | A | -1.3523 | |
| 53 | T | A | -0.8511 | |
| 54 | L | A | -1.3886 | |
| 55 | T | A | -1.5553 | |
| 56 | D | A | -2.2712 | |
| 57 | K | A | -2.0993 | |
| 58 | D | A | -1.3966 | |
| 59 | S | A | -0.7961 | |
| 60 | I | A | 0.7996 | |
| 61 | S | A | -0.1865 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.4634 | |
| 64 | L | A | -0.7628 | |
| 65 | V | A | -0.5673 | |
| 66 | Q | A | -1.6975 | |
| 67 | L | A | 0.0000 | |
| 68 | Q | A | -1.9860 | |
| 69 | I | A | 0.0000 | |
| 70 | P | A | -0.7097 | |
| 71 | T | A | -0.7941 | |
| 72 | S | A | -0.8707 | |
| 73 | P | A | -1.1949 | |
| 74 | D | A | -1.9201 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.9815 | |
| 77 | P | A | -1.2055 | |
| 78 | H | A | -1.2834 | |
| 79 | Y | A | -0.7191 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.8588 | |
| 83 | N | A | -1.3946 | |
| 84 | G | A | -0.6609 | |
| 85 | L | A | -0.4816 | |
| 86 | P | A | -0.4644 | |
| 87 | P | A | -0.6151 | |
| 88 | H | A | -0.9479 | |
| 89 | L | A | -0.7312 | |
| 90 | M | A | -0.2832 | |
| 91 | T | A | -0.6578 | |
| 92 | T | A | -1.0790 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | -1.1156 | |
| 95 | K | A | -1.9533 | |
| 96 | H | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -1.3612 | |
| 99 | A | A | -1.1996 | |
| 100 | S | A | 0.0000 | |
| 101 | R | A | -1.5419 | |
| 102 | P | A | -1.5858 | |
| 103 | E | A | -2.3777 | |
| 104 | F | A | 0.0000 | |
| 105 | S | A | -1.6758 | |
| 106 | K | A | -2.8832 | |
| 107 | I | A | -1.8369 | |
| 108 | L | A | 0.0000 | |
| 109 | E | A | -3.0073 | |
| 110 | T | A | -1.6813 | |
| 111 | L | A | -1.2925 | |
| 112 | K | A | -2.5331 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -0.7628 | |
| 115 | I | A | 0.0000 | |
| 116 | L | A | 0.0000 | |
| 117 | L | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | 0.0701 | |
| 121 | L | A | 0.0000 | |
| 122 | Q | A | 0.0000 | |
| 123 | P | A | -0.5703 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | L | A | 0.9133 | |
| 128 | E | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | Y | A | 1.3250 | |
| 131 | L | A | 1.7172 | |
| 132 | H | A | -0.1510 | |
| 133 | G | A | -0.2663 | |
| 134 | I | A | 0.0000 | |
| 135 | P | A | 0.1191 | |
| 136 | S | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | L | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | Y | A | 0.0000 | |
| 141 | S | A | 0.0000 | |
| 142 | T | A | -0.1306 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | I | A | 0.0000 | |
| 147 | T | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | Y | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | M | A | 0.0000 | |
| 152 | H | A | 0.0000 | |
| 153 | E | A | -1.3211 | |
| 154 | W | A | -0.6810 | |
| 155 | T | A | -0.8986 | |
| 156 | E | A | -2.0989 | |
| 157 | P | A | -2.0733 | |
| 158 | K | A | -2.6750 | |
| 159 | S | A | -2.3636 | |
| 160 | E | A | -2.6006 | |
| 161 | Y | A | 0.0000 | |
| 162 | P | A | -0.6718 | |
| 163 | F | A | -0.2663 | |
| 164 | S | A | -0.2820 | |
| 165 | S | A | -0.1877 | |
| 166 | I | A | 0.0000 | |
| 167 | Y | A | 0.4808 | |
| 168 | F | A | 0.0000 | |
| 169 | R | A | -1.2487 | |
| 170 | E | A | -2.5958 | |
| 171 | H | A | -2.4488 | |
| 172 | E | A | 0.0000 | |
| 173 | F | A | -0.6485 | |
| 174 | H | A | -1.6873 | |
| 175 | I | A | 0.0000 | |
| 176 | Q | A | -1.4757 | |
| 177 | E | A | -2.4846 | |
| 178 | R | A | -2.5792 | |
| 179 | L | A | -0.8788 | |
| 180 | V | A | -1.1450 | |
| 181 | N | A | -1.3542 | |
| 182 | I | A | -0.3170 | |
| 183 | E | A | -1.6850 | |
| 184 | T | A | -1.6319 | |
| 185 | N | A | -2.1018 | |
| 186 | D | A | -1.7643 | |
| 187 | D | A | -1.5122 | |
| 188 | E | A | -2.3285 | |
| 189 | R | A | -1.7877 | |
| 190 | L | A | 0.0000 | |
| 191 | T | A | -1.1642 | |
| 192 | D | A | -1.3938 | |
| 193 | C | A | 0.0000 | |
| 194 | V | A | 0.0000 | |
| 195 | G | A | -1.2015 | |
| 196 | R | A | -0.8595 | |
| 197 | S | A | 0.0000 | |
| 198 | S | A | -1.2805 | |
| 199 | D | A | -2.5111 | |
| 200 | I | A | 0.0000 | |
| 201 | V | A | 0.0000 | |
| 202 | L | A | 0.0000 | |
| 203 | I | A | 0.0000 | |
| 204 | K | A | 0.0000 | |
| 205 | T | A | 0.0000 | |
| 206 | F | A | 0.0000 | |
| 207 | R | A | -1.9872 | |
| 208 | A | A | -1.3179 | |
| 209 | L | A | 0.0000 | |
| 210 | E | A | 0.0000 | |
| 211 | G | A | -1.4568 | |
| 212 | K | A | -1.5571 | |
| 213 | Y | A | 0.0000 | |
| 214 | I | A | 0.0000 | |
| 215 | D | A | -1.7064 | |
| 216 | Y | A | -1.0037 | |
| 217 | L | A | 0.0000 | |
| 218 | S | A | -1.8228 | |
| 219 | R | A | -2.2120 | |
| 220 | L | A | -0.9338 | |
| 221 | T | A | -1.0238 | |
| 222 | G | A | -1.7886 | |
| 223 | K | A | -2.1928 | |
| 224 | K | A | -2.6257 | |
| 225 | F | A | 0.0000 | |
| 226 | V | A | 0.0000 | |
| 227 | P | A | -0.8563 | |
| 228 | V | A | 0.0000 | |
| 229 | G | A | 0.0000 | |
| 230 | G | A | 0.0000 | |
| 231 | L | A | 0.0000 | |
| 232 | I | A | 0.0000 | |
| 233 | Q | A | -0.7587 | |
| 234 | S | A | -0.9113 | |
| 235 | E | A | -1.4909 | |
| 236 | L | A | -0.1790 | |
| 237 | A | A | -0.9442 | |
| 238 | S | A | -1.6971 | |
| 239 | K | A | -3.0462 | |
| 240 | E | A | -3.2411 | |
| 241 | G | A | -2.6260 | |
| 242 | S | A | -2.6447 | |
| 243 | K | A | -3.2118 | |
| 244 | N | A | -2.1591 | |
| 245 | G | A | 0.0000 | |
| 246 | N | A | -2.3322 | |
| 247 | W | A | -1.0951 | |
| 248 | I | A | 0.0000 | |
| 249 | I | A | -1.5207 | |
| 250 | E | A | -2.7136 | |
| 251 | W | A | -1.9466 | |
| 252 | L | A | 0.0000 | |
| 253 | D | A | -3.9466 | |
| 254 | K | A | -3.6581 | |
| 255 | R | A | -3.7816 | |
| 256 | E | A | -4.2867 | |
| 257 | E | A | -4.6752 | |
| 258 | R | A | -3.6343 | |
| 259 | S | A | -2.3818 | |
| 260 | T | A | 0.0000 | |
| 261 | I | A | 0.0000 | |
| 262 | F | A | 0.0000 | |
| 263 | A | A | 0.0000 | |
| 264 | S | A | 0.0000 | |
| 265 | F | A | 0.0000 | |
| 266 | G | A | -0.4406 | |
| 267 | S | A | -0.8233 | |
| 268 | E | A | -1.5260 | |
| 269 | Y | A | -0.0230 | |
| 270 | F | A | 0.8829 | |
| 271 | L | A | 0.0000 | |
| 272 | S | A | -0.9986 | |
| 273 | E | A | -2.2220 | |
| 274 | N | A | -2.2739 | |
| 275 | E | A | 0.0000 | |
| 276 | L | A | 0.0000 | |
| 277 | E | A | -2.5112 | |
| 278 | G | A | 0.0000 | |
| 279 | I | A | 0.0000 | |
| 280 | A | A | 0.0000 | |
| 281 | L | A | -0.9186 | |
| 282 | G | A | 0.0000 | |
| 283 | L | A | 0.0000 | |
| 284 | E | A | 0.0000 | |
| 285 | R | A | -2.3123 | |
| 286 | S | A | 0.0000 | |
| 287 | G | A | -1.1456 | |
| 288 | F | A | -0.6547 | |
| 289 | G | A | -0.8844 | |
| 290 | F | A | 0.0000 | |
| 291 | I | A | 0.0000 | |
| 292 | W | A | 0.0000 | |
| 293 | V | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | R | A | -0.2961 | |
| 296 | F | A | -0.2337 | |
| 297 | P | A | 0.0457 | |
| 298 | I | A | 0.6063 | |
| 299 | G | A | -1.0867 | |
| 300 | E | A | -2.6448 | |
| 301 | E | A | -3.3219 | |
| 302 | K | A | -2.8595 | |
| 303 | V | A | -2.0998 | |
| 304 | K | A | -3.0989 | |
| 305 | L | A | -2.0188 | |
| 306 | E | A | -3.1208 | |
| 307 | E | A | -3.0475 | |
| 308 | V | A | -2.0094 | |
| 309 | L | A | 0.0000 | |
| 310 | P | A | -1.6388 | |
| 311 | K | A | -2.8047 | |
| 312 | G | A | -1.9958 | |
| 313 | F | A | 0.0000 | |
| 314 | F | A | -1.5356 | |
| 315 | D | A | -2.6927 | |
| 316 | R | A | -2.5543 | |
| 317 | V | A | 0.0000 | |
| 318 | G | A | -2.1595 | |
| 319 | E | A | -2.4761 | |
| 320 | R | A | -1.5955 | |
| 321 | G | A | -0.7409 | |
| 322 | I | A | -0.1789 | |
| 323 | V | A | 0.1427 | |
| 324 | V | A | -0.4003 | |
| 325 | E | A | -1.6758 | |
| 326 | G | A | -0.4831 | |
| 327 | W | A | 0.4540 | |
| 328 | V | A | 0.0000 | |
| 329 | P | A | 0.0000 | |
| 330 | Q | A | -0.4403 | |
| 331 | R | A | -0.7771 | |
| 332 | D | A | -0.6644 | |
| 333 | I | A | 0.0000 | |
| 334 | L | A | 0.0000 | |
| 335 | A | A | -0.4974 | |
| 336 | H | A | -1.8029 | |
| 337 | K | A | -3.3621 | |
| 338 | S | A | 0.0000 | |
| 339 | V | A | 0.0000 | |
| 340 | T | A | 0.0000 | |
| 341 | G | A | 0.0000 | |
| 342 | F | A | 0.0000 | |
| 343 | L | A | 0.0000 | |
| 344 | S | A | 0.0000 | |
| 345 | H | A | -0.2108 | |
| 346 | C | A | 0.0000 | |
| 347 | G | A | -0.1574 | |
| 348 | W | A | 0.0000 | |
| 349 | S | A | -0.1905 | |
| 350 | S | A | 0.0000 | |
| 351 | V | A | 0.0000 | |
| 352 | M | A | 0.0000 | |
| 353 | E | A | 0.0000 | |
| 354 | G | A | 0.0000 | |
| 355 | I | A | 0.0000 | |
| 356 | Y | A | 0.0000 | |
| 357 | F | A | -0.4390 | |
| 358 | G | A | 0.0000 | |
| 359 | V | A | 0.0000 | |
| 360 | P | A | 0.0000 | |
| 361 | I | A | 0.0000 | |
| 362 | I | A | 0.0000 | |
| 363 | A | A | 0.0000 | |
| 364 | M | A | 0.0000 | |
| 365 | P | A | 0.0000 | |
| 366 | M | A | 0.0000 | |
| 367 | H | A | 0.0590 | |
| 368 | L | A | 0.6503 | |
| 369 | D | A | 0.0855 | |
| 370 | Q | A | -0.0485 | |
| 371 | P | A | 0.0000 | |
| 372 | L | A | 0.0000 | |
| 373 | N | A | 0.0000 | |
| 374 | A | A | 0.0000 | |
| 375 | R | A | 0.0000 | |
| 376 | L | A | 0.0000 | |
| 377 | V | A | 0.0000 | |
| 378 | E | A | -1.0476 | |
| 379 | E | A | -0.9297 | |
| 380 | V | A | -0.4884 | |
| 381 | G | A | -1.2348 | |
| 382 | F | A | 0.0000 | |
| 383 | G | A | 0.0000 | |
| 384 | K | A | -0.5820 | |
| 385 | E | A | 0.0000 | |
| 386 | V | A | 0.0000 | |
| 387 | V | A | -0.4423 | |
| 388 | R | A | -2.1753 | |
| 389 | D | A | -3.8943 | |
| 390 | R | A | -4.1308 | |
| 391 | D | A | -3.8479 | |
| 392 | G | A | -3.0629 | |
| 393 | K | A | -2.8955 | |
| 394 | V | A | 0.0000 | |
| 395 | D | A | -2.8760 | |
| 396 | G | A | 0.0000 | |
| 397 | G | A | -1.9298 | |
| 398 | E | A | -2.0180 | |
| 399 | V | A | 0.0000 | |
| 400 | A | A | 0.0000 | |
| 401 | R | A | -2.7613 | |
| 402 | V | A | 0.0000 | |
| 403 | T | A | 0.0000 | |
| 404 | K | A | -2.1854 | |
| 405 | M | A | -1.2927 | |
| 406 | V | A | 0.0000 | |
| 407 | I | A | 0.0000 | |
| 408 | G | A | -1.5679 | |
| 409 | N | A | -1.8483 | |
| 410 | I | A | -1.6587 | |
| 411 | G | A | -1.9731 | |
| 412 | D | A | -3.1873 | |
| 413 | V | A | 0.0000 | |
| 414 | R | A | -2.6906 | |
| 415 | R | A | -4.0048 | |
| 416 | K | A | -3.5136 | |
| 417 | V | A | 0.0000 | |
| 418 | E | A | -4.3583 | |
| 419 | E | A | -4.3191 | |
| 420 | L | A | 0.0000 | |
| 421 | R | A | -3.3383 | |
| 422 | E | A | -3.9914 | |
| 423 | D | A | -3.1881 | |
| 424 | M | A | 0.0000 | |
| 425 | L | A | -1.8899 | |
| 426 | R | A | -3.0820 | |
| 427 | N | A | -2.6941 | |
| 428 | R | A | -2.4688 | |
| 429 | E | A | -3.1195 | |
| 430 | G | A | -2.5768 | |
| 431 | A | A | -2.3286 | |
| 432 | I | A | 0.0000 | |
| 433 | E | A | -3.1722 | |
| 434 | D | A | -3.2237 | |
| 435 | A | A | 0.0000 | |
| 436 | V | A | -1.6006 | |
| 437 | E | A | -2.4869 | |
| 438 | E | A | -2.0576 | |
| 439 | L | A | 0.0000 | |
| 440 | V | A | -0.3884 | |
| 441 | A | A | -0.9909 | |
| 442 | V | A | 0.0000 | |
| 443 | L | A | 0.0000 | |
| 444 | R | A | -2.5094 | |
| 445 | M | A | -1.4585 | |
| 446 | R | A | -1.9894 | |
| 447 | D | A | -2.7104 | |
| 448 | R | A | -2.7472 | |
| 449 | S | A | -2.0163 | |
| 450 | N | A | -2.1953 | |
| 451 | L | A | -0.5584 | |
| 452 | A | A | -1.2031 | |
| 453 | S | A | -1.4517 | |
| 454 | T | A | -1.4847 | |
| 455 | D | A | -2.6515 | |
| 456 | S | A | -1.8911 | |
| 457 | M | A | -1.3385 | |
| 458 | K | A | -3.0744 | |
| 459 | D | A | -2.7530 | |
| 460 | L | A | -1.0669 | |
| 461 | N | A | -2.1315 | |
| 462 | S | A | -1.9122 | |
| 463 | M | A | -0.9130 | |
| 464 | I | A | -0.9682 | |
| 465 | A | A | -1.3267 | |
| 466 | D | A | -1.9162 | |
| 467 | E | A | -2.2305 | |
| 468 | R | A | -1.9344 | |
| 469 | V | A | 0.3776 | |
| 470 | L | A | 0.5891 | |
| 471 | S | A | -0.1822 | |
| 472 | A | A | -0.0092 | |
| 473 | N | A | 0.1769 | |
| 474 | V | A | 1.6226 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.7752 | 2.889 | View | CSV | PDB |
| 4.5 | -0.8633 | 2.812 | View | CSV | PDB |
| 5.0 | -0.9733 | 2.7157 | View | CSV | PDB |
| 5.5 | -1.0873 | 2.6159 | View | CSV | PDB |
| 6.0 | -1.1867 | 2.528 | View | CSV | PDB |
| 6.5 | -1.2564 | 2.4669 | View | CSV | PDB |
| 7.0 | -1.2905 | 2.4355 | View | CSV | PDB |
| 7.5 | -1.2971 | 2.4231 | View | CSV | PDB |
| 8.0 | -1.2871 | 2.4188 | View | CSV | PDB |
| 8.5 | -1.2656 | 2.4174 | View | CSV | PDB |
| 9.0 | -1.2319 | 2.4169 | 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