| Chain sequence(s) | MDTRSRSIRVVMFPWLAHGHISPFLQLAKSLAKRNFVTYICSSQINLNYIKKDLSPKDSISIKLVELHIAATPDLPPPYHTTNGLPPHLMAPLKRALDQSRPAFSTLLTTLNPDLVLYDFLQPWAPEEAASHNIPAVLFFPAGAAAISLLSHRWFQPASEYPFPAIYFRENEYSIFSRLVKSAGDDTGDHDRVTDCVRRSSEVVLIKTFRELEGKYIDFLCDLTHKKFVPVGPLVQELGKNVQDQENDNSIIEWLDRKDRRSTVFASFGSEYFLSENEVEEIAYGLEMSGVNFVWVLRFPAGERNKIDEKLPKGFLERVRERGMVVEGWAPQRRILSRPSVGGFMSHCGWSSVMEGVYSGVPIIAVPMHLDQPLNARLVVEVGFGEEVVRSRAGRLERDEVARVVRKVVVETSGEEVRRRAEVMSERMREKGEEEVDGVVEEVARLCRSKRLNLESQNSMDRLNVVNCDRGK 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 (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:10:14)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fc90c788a640d/tmp/folded.pdb (00:10:14)
[INFO] Main: Simulation completed successfully. (00:18:46)
|
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 | -0.0740 | |
| 2 | D | A | -1.8983 | |
| 3 | T | A | -1.8681 | |
| 4 | R | A | -3.0342 | |
| 5 | S | A | -2.4313 | |
| 6 | R | A | -2.6997 | |
| 7 | S | A | -1.7030 | |
| 8 | I | A | -0.7545 | |
| 9 | R | A | -0.9343 | |
| 10 | V | A | 0.0000 | |
| 11 | V | 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 | -0.4732 | |
| 19 | G | A | -0.6607 | |
| 20 | H | A | -0.3174 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.3183 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | Q | A | -0.6360 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -1.0841 | |
| 30 | S | A | 0.0000 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -1.2143 | |
| 33 | K | A | -2.2161 | |
| 34 | R | A | -1.8490 | |
| 35 | N | A | -2.2937 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.1693 | |
| 38 | T | A | 0.0000 | |
| 39 | Y | A | -0.2330 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | Q | A | -1.6183 | |
| 45 | I | A | -0.4760 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | N | A | -1.6722 | |
| 49 | Y | A | -0.8844 | |
| 50 | I | A | 0.0000 | |
| 51 | K | A | -2.6088 | |
| 52 | K | A | -2.9414 | |
| 53 | D | A | -2.4472 | |
| 54 | L | A | -1.6367 | |
| 55 | S | A | -1.5439 | |
| 56 | P | A | -0.7251 | |
| 57 | K | A | -1.3558 | |
| 58 | D | A | -1.0029 | |
| 59 | S | A | -0.2119 | |
| 60 | I | A | 1.1810 | |
| 61 | S | A | -0.1006 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.6236 | |
| 64 | L | A | -0.7630 | |
| 65 | V | A | -0.8484 | |
| 66 | E | A | -2.1661 | |
| 67 | L | A | 0.0000 | |
| 68 | H | A | -1.8486 | |
| 69 | I | A | 0.0000 | |
| 70 | A | A | -0.4306 | |
| 71 | A | A | -0.4455 | |
| 72 | T | A | -0.7672 | |
| 73 | P | A | -1.1572 | |
| 74 | D | A | -1.9020 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.5933 | |
| 77 | P | A | -0.4610 | |
| 78 | P | A | -0.1546 | |
| 79 | Y | A | 0.0633 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.3959 | |
| 83 | N | A | -0.6865 | |
| 84 | G | A | -0.5455 | |
| 85 | L | A | -0.3712 | |
| 86 | P | A | -0.4515 | |
| 87 | P | A | -0.7059 | |
| 88 | H | A | -1.1095 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -0.4981 | |
| 91 | A | A | -1.2745 | |
| 92 | P | A | -1.1802 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | 0.0000 | |
| 95 | R | A | -2.6225 | |
| 96 | A | A | -1.6441 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -1.9794 | |
| 99 | Q | A | -2.3328 | |
| 100 | S | A | 0.0000 | |
| 101 | R | A | -1.6616 | |
| 102 | P | A | -0.9972 | |
| 103 | A | A | -1.0122 | |
| 104 | F | A | 0.0000 | |
| 105 | S | A | -0.4733 | |
| 106 | T | A | -0.4064 | |
| 107 | L | A | 0.0000 | |
| 108 | L | A | 0.0000 | |
| 109 | T | A | -0.5299 | |
| 110 | T | A | -0.3603 | |
| 111 | L | A | -0.4654 | |
| 112 | N | A | -1.5021 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.1702 | |
| 115 | L | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | L | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | 0.1653 | |
| 121 | L | A | 0.0000 | |
| 122 | Q | A | 0.0000 | |
| 123 | P | A | 0.0000 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -1.3487 | |
| 128 | E | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -1.0774 | |
| 131 | S | A | -0.9895 | |
| 132 | H | A | -1.3420 | |
| 133 | N | A | -1.7440 | |
| 134 | I | A | 0.0000 | |
| 135 | P | A | -0.8040 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | L | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | P | A | 0.0000 | |
| 142 | A | A | -0.1435 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | I | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | L | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | S | A | 0.0000 | |
| 152 | H | A | 0.0000 | |
| 153 | R | A | -1.2509 | |
| 154 | W | A | -0.6127 | |
| 155 | F | A | -0.2747 | |
| 156 | Q | A | -1.4499 | |
| 157 | P | A | -1.2535 | |
| 158 | A | A | -0.9306 | |
| 159 | S | A | -1.5280 | |
| 160 | E | A | -2.2395 | |
| 161 | Y | A | 0.0000 | |
| 162 | P | A | -0.6228 | |
| 163 | F | A | -0.1503 | |
| 164 | P | A | -0.1990 | |
| 165 | A | A | 0.1753 | |
| 166 | I | A | 0.0000 | |
| 167 | Y | A | 0.3845 | |
| 168 | F | A | 0.0000 | |
| 169 | R | A | -1.9334 | |
| 170 | E | A | -2.3422 | |
| 171 | N | A | -1.5269 | |
| 172 | E | A | 0.0000 | |
| 173 | Y | A | -0.2532 | |
| 174 | S | A | -0.6699 | |
| 175 | I | A | 0.1493 | |
| 176 | F | A | 0.0000 | |
| 177 | S | A | -0.7719 | |
| 178 | R | A | -1.8299 | |
| 179 | L | A | -0.6941 | |
| 180 | V | A | -1.0120 | |
| 181 | K | A | -2.3243 | |
| 182 | S | A | -1.6705 | |
| 183 | A | A | -1.1401 | |
| 184 | G | A | -1.7783 | |
| 185 | D | A | -1.9744 | |
| 186 | D | A | -2.2893 | |
| 187 | T | A | -1.8014 | |
| 188 | G | A | -1.8163 | |
| 189 | D | A | -1.4617 | |
| 190 | H | A | -1.4381 | |
| 191 | D | A | -1.9574 | |
| 192 | R | A | 0.0000 | |
| 193 | V | A | 0.0000 | |
| 194 | T | A | 0.0000 | |
| 195 | D | A | -1.6266 | |
| 196 | C | A | 0.0000 | |
| 197 | V | A | 0.0000 | |
| 198 | R | A | -2.5579 | |
| 199 | R | A | -2.0786 | |
| 200 | S | A | 0.0000 | |
| 201 | S | A | -1.5327 | |
| 202 | E | A | -2.6468 | |
| 203 | V | A | 0.0000 | |
| 204 | V | A | 0.0000 | |
| 205 | L | A | 0.0000 | |
| 206 | I | A | 0.0000 | |
| 207 | K | A | 0.0000 | |
| 208 | T | A | 0.0000 | |
| 209 | F | A | 0.0000 | |
| 210 | R | A | -2.3099 | |
| 211 | E | A | -2.4119 | |
| 212 | L | A | 0.0000 | |
| 213 | E | A | 0.0000 | |
| 214 | G | A | -1.7906 | |
| 215 | K | A | -1.8023 | |
| 216 | Y | A | 0.0000 | |
| 217 | I | A | 0.0000 | |
| 218 | D | A | -2.2734 | |
| 219 | F | A | -1.3035 | |
| 220 | L | A | 0.0000 | |
| 221 | C | A | -1.8625 | |
| 222 | D | A | -2.3626 | |
| 223 | L | A | -1.1344 | |
| 224 | T | A | -1.2862 | |
| 225 | H | A | -2.2705 | |
| 226 | K | A | -2.4338 | |
| 227 | K | A | -2.2288 | |
| 228 | F | A | 0.0000 | |
| 229 | V | A | 0.0000 | |
| 230 | P | A | 0.0000 | |
| 231 | V | A | 0.0000 | |
| 232 | G | A | 0.0000 | |
| 233 | P | A | 0.0000 | |
| 234 | L | A | 0.0000 | |
| 235 | V | A | -0.4284 | |
| 236 | Q | A | -1.3502 | |
| 237 | E | A | -2.1862 | |
| 238 | L | A | -1.0271 | |
| 239 | G | A | -1.8258 | |
| 240 | K | A | -2.5729 | |
| 241 | N | A | -2.4203 | |
| 242 | V | A | -1.3127 | |
| 243 | Q | A | -2.2830 | |
| 244 | D | A | -2.6672 | |
| 245 | Q | A | -2.4402 | |
| 246 | E | A | -3.2142 | |
| 247 | N | A | -2.4569 | |
| 248 | D | A | 0.0000 | |
| 249 | N | A | -2.3509 | |
| 250 | S | A | -1.9916 | |
| 251 | I | A | 0.0000 | |
| 252 | I | A | -1.8785 | |
| 253 | E | A | -2.9911 | |
| 254 | W | A | -2.0341 | |
| 255 | L | A | 0.0000 | |
| 256 | D | A | -3.9977 | |
| 257 | R | A | -3.8266 | |
| 258 | K | A | -3.4946 | |
| 259 | D | A | -3.7343 | |
| 260 | R | A | -3.6038 | |
| 261 | R | A | -1.7603 | |
| 262 | S | A | -1.2432 | |
| 263 | T | A | 0.0000 | |
| 264 | V | A | 0.0000 | |
| 265 | F | A | 0.0000 | |
| 266 | A | A | 0.0000 | |
| 267 | S | A | 0.0000 | |
| 268 | F | A | 0.0000 | |
| 269 | G | A | -0.3465 | |
| 270 | S | A | -0.5215 | |
| 271 | E | A | -0.9259 | |
| 272 | Y | A | -0.0876 | |
| 273 | F | A | 0.2053 | |
| 274 | L | A | 0.0000 | |
| 275 | S | A | -1.3553 | |
| 276 | E | A | -2.7161 | |
| 277 | N | A | -2.9747 | |
| 278 | E | A | -2.1314 | |
| 279 | V | A | 0.0000 | |
| 280 | E | A | -1.8541 | |
| 281 | E | A | -2.1817 | |
| 282 | I | A | 0.0000 | |
| 283 | A | A | 0.0000 | |
| 284 | Y | A | -0.5070 | |
| 285 | G | A | 0.0000 | |
| 286 | L | A | 0.0000 | |
| 287 | E | A | -0.4116 | |
| 288 | M | A | -0.5386 | |
| 289 | S | A | 0.0000 | |
| 290 | G | A | -0.5313 | |
| 291 | V | A | 0.0000 | |
| 292 | N | A | -1.2219 | |
| 293 | F | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | W | A | 0.0000 | |
| 296 | V | A | 0.0000 | |
| 297 | L | A | 0.0000 | |
| 298 | R | A | -0.5708 | |
| 299 | F | A | -1.0881 | |
| 300 | P | A | -0.7638 | |
| 301 | A | A | -0.9343 | |
| 302 | G | A | -1.6592 | |
| 303 | E | A | -2.5183 | |
| 304 | R | A | -3.3307 | |
| 305 | N | A | -3.4043 | |
| 306 | K | A | -3.5190 | |
| 307 | I | A | -2.4899 | |
| 308 | D | A | -3.3893 | |
| 309 | E | A | -3.5350 | |
| 310 | K | A | -2.9217 | |
| 311 | L | A | 0.0000 | |
| 312 | P | A | 0.0000 | |
| 313 | K | A | -2.6881 | |
| 314 | G | A | -1.8816 | |
| 315 | F | A | 0.0000 | |
| 316 | L | A | -2.0391 | |
| 317 | E | A | -3.1768 | |
| 318 | R | A | -3.0042 | |
| 319 | V | A | 0.0000 | |
| 320 | R | A | -3.5253 | |
| 321 | E | A | -3.2197 | |
| 322 | R | A | -1.9738 | |
| 323 | G | A | -1.4690 | |
| 324 | M | A | -0.3379 | |
| 325 | V | A | 0.2615 | |
| 326 | V | A | 0.2133 | |
| 327 | E | A | -0.5670 | |
| 328 | G | A | -0.2014 | |
| 329 | W | A | 0.6376 | |
| 330 | A | A | 0.0000 | |
| 331 | P | A | 0.0000 | |
| 332 | Q | A | -0.3022 | |
| 333 | R | A | -0.7131 | |
| 334 | R | A | -0.6406 | |
| 335 | I | A | 0.0000 | |
| 336 | L | A | 0.0000 | |
| 337 | S | A | -0.4513 | |
| 338 | R | A | -1.3991 | |
| 339 | P | A | -1.8816 | |
| 340 | S | A | 0.0000 | |
| 341 | V | A | 0.0000 | |
| 342 | G | A | 0.0000 | |
| 343 | G | A | 0.0000 | |
| 344 | F | A | 0.0000 | |
| 345 | M | A | 0.0000 | |
| 346 | S | A | 0.0000 | |
| 347 | H | A | -0.1507 | |
| 348 | C | A | 0.0000 | |
| 349 | G | A | -0.2072 | |
| 350 | W | A | 0.0000 | |
| 351 | S | A | -0.1920 | |
| 352 | S | A | 0.0000 | |
| 353 | V | A | 0.0000 | |
| 354 | M | A | 0.0000 | |
| 355 | E | A | 0.0000 | |
| 356 | G | A | 0.0000 | |
| 357 | V | A | 0.0000 | |
| 358 | Y | A | -0.7723 | |
| 359 | S | A | -0.7156 | |
| 360 | G | A | 0.0000 | |
| 361 | V | A | 0.0000 | |
| 362 | P | A | 0.0000 | |
| 363 | I | A | 0.0000 | |
| 364 | I | A | 0.0000 | |
| 365 | A | A | 0.0000 | |
| 366 | V | A | 0.0000 | |
| 367 | P | A | 0.0000 | |
| 368 | M | A | 0.0000 | |
| 369 | H | A | 0.4585 | |
| 370 | L | A | 0.6385 | |
| 371 | D | A | -0.0509 | |
| 372 | Q | A | 0.0000 | |
| 373 | P | A | 0.0000 | |
| 374 | L | A | 0.0000 | |
| 375 | N | A | 0.0000 | |
| 376 | A | A | 0.0000 | |
| 377 | R | A | 0.0000 | |
| 378 | L | A | 0.0000 | |
| 379 | V | A | 0.0000 | |
| 380 | V | A | 0.6248 | |
| 381 | E | A | -0.0644 | |
| 382 | V | A | 0.1774 | |
| 383 | G | A | -0.3424 | |
| 384 | F | A | 0.0000 | |
| 385 | G | A | 0.0000 | |
| 386 | E | A | -0.0983 | |
| 387 | E | A | 0.0780 | |
| 388 | V | A | 0.0000 | |
| 389 | V | A | -0.0702 | |
| 390 | R | A | -1.3194 | |
| 391 | S | A | -1.7554 | |
| 392 | R | A | -2.5426 | |
| 393 | A | A | -1.5672 | |
| 394 | G | A | -2.0757 | |
| 395 | R | A | -2.8106 | |
| 396 | L | A | 0.0000 | |
| 397 | E | A | -2.7068 | |
| 398 | R | A | -2.5450 | |
| 399 | D | A | -2.8332 | |
| 400 | E | A | -2.2090 | |
| 401 | V | A | 0.0000 | |
| 402 | A | A | 0.0000 | |
| 403 | R | A | -2.6676 | |
| 404 | V | A | 0.0000 | |
| 405 | V | A | 0.0000 | |
| 406 | R | A | -1.8526 | |
| 407 | K | A | -1.8170 | |
| 408 | V | A | 0.0000 | |
| 409 | V | A | 0.0000 | |
| 410 | V | A | 0.0352 | |
| 411 | E | A | -1.8343 | |
| 412 | T | A | -1.5007 | |
| 413 | S | A | -1.5095 | |
| 414 | G | A | 0.0000 | |
| 415 | E | A | -3.0342 | |
| 416 | E | A | -2.8031 | |
| 417 | V | A | 0.0000 | |
| 418 | R | A | -2.1362 | |
| 419 | R | A | -2.9500 | |
| 420 | R | A | -2.3471 | |
| 421 | A | A | 0.0000 | |
| 422 | E | A | -2.2789 | |
| 423 | V | A | -1.5498 | |
| 424 | M | A | 0.0000 | |
| 425 | S | A | 0.0000 | |
| 426 | E | A | -3.8074 | |
| 427 | R | A | -3.8701 | |
| 428 | M | A | 0.0000 | |
| 429 | R | A | -4.2464 | |
| 430 | E | A | -4.6230 | |
| 431 | K | A | -4.3078 | |
| 432 | G | A | -3.6368 | |
| 433 | E | A | -4.0380 | |
| 434 | E | A | -3.9095 | |
| 435 | E | A | -2.6025 | |
| 436 | V | A | 0.0000 | |
| 437 | D | A | -3.2518 | |
| 438 | G | A | -2.2349 | |
| 439 | V | A | 0.0000 | |
| 440 | V | A | -1.9033 | |
| 441 | E | A | -2.6644 | |
| 442 | E | A | 0.0000 | |
| 443 | V | A | 0.0000 | |
| 444 | A | A | -1.9119 | |
| 445 | R | A | -2.9917 | |
| 446 | L | A | 0.0000 | |
| 447 | C | A | 0.0000 | |
| 448 | R | A | -2.8920 | |
| 449 | S | A | -1.8382 | |
| 450 | K | A | -2.2187 | |
| 451 | R | A | -2.3140 | |
| 452 | L | A | -1.1855 | |
| 453 | N | A | -2.2316 | |
| 454 | L | A | -1.9334 | |
| 455 | E | A | -2.6649 | |
| 456 | S | A | -2.1306 | |
| 457 | Q | A | -2.4938 | |
| 458 | N | A | -2.6827 | |
| 459 | S | A | -1.9499 | |
| 460 | M | A | -0.7863 | |
| 461 | D | A | -2.3830 | |
| 462 | R | A | -1.6126 | |
| 463 | L | A | 0.3626 | |
| 464 | N | A | -0.6258 | |
| 465 | V | A | 0.7753 | |
| 466 | V | A | 0.7939 | |
| 467 | N | A | -0.8970 | |
| 468 | C | A | -0.5290 | |
| 469 | D | A | -2.3078 | |
| 470 | R | A | -2.8329 | |
| 471 | G | A | -2.4763 | |
| 472 | K | A | -2.7747 |
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 | -0.9074 | 2.722 | View | CSV | PDB |
| 4.5 | -0.9842 | 2.7056 | View | CSV | PDB |
| 5.0 | -1.0794 | 2.7056 | View | CSV | PDB |
| 5.5 | -1.1781 | 2.7056 | View | CSV | PDB |
| 6.0 | -1.2653 | 2.7056 | View | CSV | PDB |
| 6.5 | -1.3288 | 2.7056 | View | CSV | PDB |
| 7.0 | -1.3655 | 2.7055 | View | CSV | PDB |
| 7.5 | -1.3827 | 2.7055 | View | CSV | PDB |
| 8.0 | -1.3888 | 2.7054 | View | CSV | PDB |
| 8.5 | -1.386 | 2.7051 | View | CSV | PDB |
| 9.0 | -1.373 | 2.704 | 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