| Chain sequence(s) |
A: MTNLQDQTQQIVPFIRSLLMPTTGPASIPDDTLEKHTLRSETSTYNLTVGDTGSGLIVFFPGFPGSIVGAHYTLQSDGNYKFDQMLLTAQNLPASYNYCRLVSRSLTVRSSTLPGGVYALNGTINAVTFQGSLSELTDVSYNGLMSATANENDKIGNVLVGEGVTVLSLPTSYDLGYVRLGDPIPAIGDDPKMKATCDSSDRPRVYTITAADNYQFSSQYKTGGVTITLFSANIDAITSLSVGGELVFKTSIQNLVLGATIYLIGFDGTAVITRAVAANNGLTAGIDNLMPFNLVIPTSEITQPITSIKLEIVTSKSGGQAGEQMSWSASGSLAVTIHGGNYPGALRPVTLVAYERVAKGSVVTVAGVSNFELIPNPELAKNLVTEYGRFDPGAMNYTKLILSERDRLGIKTVWPTREYTDFREYFMEVADLNSPLKIAGAFGFKDIIRAIR
input PDB |
| Selected Chain(s) | A |
| 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] (00:00:12)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:12)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:12)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:12)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:14)
[INFO] FoldX: Starting FoldX energy minimization (00:00:14)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:06:18)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/9fda09f12f294c/tmp/folded.pdb (00:06:18)
[INFO] Main: Simulation completed successfully. (00:13:04)
|
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 |
|---|---|---|---|---|
| 1 | M | A | 0.7398 | |
| 2 | T | A | -0.0904 | |
| 3 | N | A | -1.3555 | |
| 4 | L | A | -1.2585 | |
| 5 | Q | A | -2.9154 | |
| 6 | D | A | -2.6399 | |
| 7 | Q | A | 0.0000 | |
| 8 | T | A | -1.6395 | |
| 9 | Q | A | -1.8170 | |
| 10 | Q | A | -1.0593 | |
| 11 | I | A | 0.0000 | |
| 12 | V | A | -0.4305 | |
| 13 | P | A | -0.4722 | |
| 14 | F | A | 0.0000 | |
| 15 | I | A | 0.0000 | |
| 16 | R | A | -0.8262 | |
| 17 | S | A | 0.0000 | |
| 18 | L | A | 0.0000 | |
| 19 | L | A | 0.0000 | |
| 20 | M | A | 0.0000 | |
| 21 | P | A | 0.0000 | |
| 22 | T | A | -0.1906 | |
| 23 | T | A | -0.2499 | |
| 24 | G | A | -0.3103 | |
| 25 | P | A | -0.2827 | |
| 26 | A | A | 0.0000 | |
| 27 | S | A | 0.0000 | |
| 28 | I | A | 0.0000 | |
| 29 | P | A | 0.0000 | |
| 30 | D | A | -0.6135 | |
| 31 | D | A | -0.9059 | |
| 32 | T | A | -0.3932 | |
| 33 | L | A | 0.5112 | |
| 34 | E | A | -1.4563 | |
| 35 | K | A | -1.3943 | |
| 36 | H | A | 0.0000 | |
| 37 | T | A | 0.0000 | |
| 38 | L | A | 0.0069 | |
| 39 | R | A | -0.5026 | |
| 40 | S | A | -0.3917 | |
| 41 | E | A | 0.0000 | |
| 42 | T | A | -0.0742 | |
| 43 | S | A | 0.0000 | |
| 44 | T | A | -0.1410 | |
| 45 | Y | A | -0.3342 | |
| 46 | N | A | -1.1514 | |
| 47 | L | A | 0.0000 | |
| 48 | T | A | -0.8995 | |
| 49 | V | A | 0.0000 | |
| 50 | G | A | -1.6327 | |
| 51 | D | A | -2.7225 | |
| 52 | T | A | -2.0626 | |
| 53 | G | A | 0.0000 | |
| 54 | S | A | -1.2675 | |
| 55 | G | A | 0.0000 | |
| 56 | L | A | 0.0000 | |
| 57 | I | A | 0.0000 | |
| 58 | V | A | 0.0000 | |
| 59 | F | A | 0.0000 | |
| 60 | F | A | 0.0000 | |
| 61 | P | A | 0.0000 | |
| 62 | G | A | -0.3429 | |
| 63 | F | A | 0.0000 | |
| 64 | P | A | 0.0000 | |
| 65 | G | A | 0.0000 | |
| 66 | S | A | 0.0000 | |
| 67 | I | A | 0.2779 | |
| 68 | V | A | 0.0000 | |
| 69 | G | A | 0.0000 | |
| 70 | A | A | 0.0000 | |
| 71 | H | A | 0.0000 | |
| 72 | Y | A | 0.0000 | |
| 73 | T | A | -0.9585 | |
| 74 | L | A | -1.2146 | |
| 75 | Q | A | -1.9216 | |
| 76 | S | A | -1.8847 | |
| 77 | D | A | -2.4533 | |
| 78 | G | A | -1.9698 | |
| 79 | N | A | -1.9417 | |
| 80 | Y | A | -1.1962 | |
| 81 | K | A | -1.4144 | |
| 82 | F | A | -0.8803 | |
| 83 | D | A | -1.3357 | |
| 84 | Q | A | -0.8306 | |
| 85 | M | A | -0.0599 | |
| 86 | L | A | 0.0000 | |
| 87 | L | A | 0.3701 | |
| 88 | T | A | 0.0000 | |
| 89 | A | A | -0.2934 | |
| 90 | Q | A | -0.9454 | |
| 91 | N | A | -1.3600 | |
| 92 | L | A | 0.0000 | |
| 93 | P | A | -0.5258 | |
| 94 | A | A | -0.3051 | |
| 95 | S | A | -0.2929 | |
| 96 | Y | A | 0.0000 | |
| 97 | N | A | 0.1542 | |
| 98 | Y | A | 0.2382 | |
| 99 | C | A | 0.0000 | |
| 100 | R | A | 0.0000 | |
| 101 | L | A | 0.1849 | |
| 102 | V | A | 0.0000 | |
| 103 | S | A | 0.0000 | |
| 104 | R | A | 0.0000 | |
| 105 | S | A | 0.0000 | |
| 106 | L | A | 0.0000 | |
| 107 | T | A | -0.2488 | |
| 108 | V | A | 0.0000 | |
| 109 | R | A | -0.8816 | |
| 110 | S | A | 0.0000 | |
| 111 | S | A | -0.1718 | |
| 112 | T | A | 0.4112 | |
| 113 | L | A | 0.8734 | |
| 114 | P | A | 0.0471 | |
| 115 | G | A | -0.4002 | |
| 116 | G | A | -0.0421 | |
| 117 | V | A | 0.7109 | |
| 118 | Y | A | 1.5697 | |
| 119 | A | A | 0.9632 | |
| 120 | L | A | 0.7069 | |
| 121 | N | A | -0.4544 | |
| 122 | G | A | -1.1738 | |
| 123 | T | A | -0.9922 | |
| 124 | I | A | 0.0000 | |
| 125 | N | A | 0.0000 | |
| 126 | A | A | 0.0000 | |
| 127 | V | A | 0.0000 | |
| 128 | T | A | 0.0000 | |
| 129 | F | A | 0.0000 | |
| 130 | Q | A | -1.9544 | |
| 131 | G | A | 0.0000 | |
| 132 | S | A | -1.5213 | |
| 133 | L | A | 0.0000 | |
| 134 | S | A | -1.1375 | |
| 135 | E | A | -2.2882 | |
| 136 | L | A | -1.1457 | |
| 137 | T | A | -1.1436 | |
| 138 | D | A | -1.8153 | |
| 139 | V | A | -0.6053 | |
| 140 | S | A | -0.5808 | |
| 141 | Y | A | -0.3925 | |
| 142 | N | A | -1.2138 | |
| 143 | G | A | 0.0000 | |
| 144 | L | A | 0.0000 | |
| 145 | M | A | -0.4998 | |
| 146 | S | A | -0.6397 | |
| 147 | A | A | -0.8229 | |
| 148 | T | A | -0.7105 | |
| 149 | A | A | -0.6641 | |
| 150 | N | A | -1.5716 | |
| 151 | E | A | -2.3016 | |
| 152 | N | A | 0.0000 | |
| 153 | D | A | 0.0000 | |
| 154 | K | A | -0.8334 | |
| 155 | I | A | -0.4364 | |
| 156 | G | A | -0.5229 | |
| 157 | N | A | -1.0191 | |
| 158 | V | A | 0.0000 | |
| 159 | L | A | 0.0040 | |
| 160 | V | A | 0.0000 | |
| 161 | G | A | -0.3433 | |
| 162 | E | A | -0.9638 | |
| 163 | G | A | 0.0000 | |
| 164 | V | A | 0.0000 | |
| 165 | T | A | 0.0000 | |
| 166 | V | A | 0.0000 | |
| 167 | L | A | 0.0000 | |
| 168 | S | A | 0.0000 | |
| 169 | L | A | -0.0073 | |
| 170 | P | A | -0.0967 | |
| 171 | T | A | -0.6287 | |
| 172 | S | A | -0.4434 | |
| 173 | Y | A | -0.6589 | |
| 174 | D | A | -1.6711 | |
| 175 | L | A | -0.4439 | |
| 176 | G | A | -0.6466 | |
| 177 | Y | A | -0.2149 | |
| 178 | V | A | 0.0000 | |
| 179 | R | A | -1.1342 | |
| 180 | L | A | 0.0000 | |
| 181 | G | A | -0.9119 | |
| 182 | D | A | 0.0000 | |
| 183 | P | A | -0.3834 | |
| 184 | I | A | 0.2766 | |
| 185 | P | A | -0.3933 | |
| 186 | A | A | -0.6737 | |
| 187 | I | A | 0.6493 | |
| 188 | G | A | -0.8505 | |
| 189 | D | A | -2.1127 | |
| 190 | D | A | -1.8718 | |
| 191 | P | A | -1.9726 | |
| 192 | K | A | -2.2912 | |
| 193 | M | A | -1.1272 | |
| 194 | K | A | -1.9865 | |
| 195 | A | A | -0.9758 | |
| 196 | T | A | -0.6410 | |
| 197 | C | A | -0.9171 | |
| 198 | D | A | -2.4829 | |
| 199 | S | A | 0.0000 | |
| 200 | S | A | 0.0000 | |
| 201 | D | A | -3.3580 | |
| 202 | R | A | -3.2254 | |
| 203 | P | A | -1.9541 | |
| 204 | R | A | -0.9535 | |
| 205 | V | A | 1.1097 | |
| 206 | Y | A | 0.8064 | |
| 207 | T | A | 0.4721 | |
| 208 | I | A | 0.0000 | |
| 209 | T | A | -0.4422 | |
| 210 | A | A | 0.0000 | |
| 211 | A | A | -1.1523 | |
| 212 | D | A | -2.2689 | |
| 213 | N | A | -2.0070 | |
| 214 | Y | A | -1.3708 | |
| 215 | Q | A | -1.7134 | |
| 216 | F | A | 0.0000 | |
| 217 | S | A | -0.8804 | |
| 218 | S | A | -1.3113 | |
| 219 | Q | A | -2.5390 | |
| 220 | Y | A | -2.3575 | |
| 221 | K | A | -2.5263 | |
| 222 | T | A | -1.2556 | |
| 223 | G | A | -0.8118 | |
| 224 | G | A | 0.0000 | |
| 225 | V | A | -0.2699 | |
| 226 | T | A | 0.2643 | |
| 227 | I | A | 0.3520 | |
| 228 | T | A | -0.0715 | |
| 229 | L | A | 0.0000 | |
| 230 | F | A | 0.0000 | |
| 231 | S | A | -0.6425 | |
| 232 | A | A | -0.7932 | |
| 233 | N | A | -1.5859 | |
| 234 | I | A | 0.0000 | |
| 235 | D | A | 0.0000 | |
| 236 | A | A | 0.0000 | |
| 237 | I | A | 0.0000 | |
| 238 | T | A | 0.0000 | |
| 239 | S | A | -0.4121 | |
| 240 | L | A | 0.0000 | |
| 241 | S | A | 0.6691 | |
| 242 | V | A | 0.0000 | |
| 243 | G | A | -0.7300 | |
| 244 | G | A | -1.1748 | |
| 245 | E | A | -1.2681 | |
| 246 | L | A | 0.0000 | |
| 247 | V | A | -0.3387 | |
| 248 | F | A | 0.0000 | |
| 249 | K | A | -1.7123 | |
| 250 | T | A | 0.0000 | |
| 251 | S | A | -0.6993 | |
| 252 | I | A | -1.2086 | |
| 253 | Q | A | -1.9529 | |
| 254 | N | A | -2.1066 | |
| 255 | L | A | 0.0000 | |
| 256 | V | A | -1.0569 | |
| 257 | L | A | 0.0000 | |
| 258 | G | A | -0.3621 | |
| 259 | A | A | 0.0000 | |
| 260 | T | A | -0.2443 | |
| 261 | I | A | 0.0000 | |
| 262 | Y | A | -0.0683 | |
| 263 | L | A | 0.0000 | |
| 264 | I | A | 0.1471 | |
| 265 | G | A | 0.0000 | |
| 266 | F | A | 0.1695 | |
| 267 | D | A | 0.0000 | |
| 268 | G | A | -0.4607 | |
| 269 | T | A | -0.0765 | |
| 270 | A | A | 0.2391 | |
| 271 | V | A | 0.2280 | |
| 272 | I | A | 0.0000 | |
| 273 | T | A | -0.3162 | |
| 274 | R | A | -0.6653 | |
| 275 | A | A | -0.2871 | |
| 276 | V | A | -0.2061 | |
| 277 | A | A | -0.4445 | |
| 278 | A | A | -0.6020 | |
| 279 | N | A | -1.5173 | |
| 280 | N | A | -1.1330 | |
| 281 | G | A | -1.4570 | |
| 282 | L | A | 0.0000 | |
| 283 | T | A | -0.9160 | |
| 284 | A | A | -0.9413 | |
| 285 | G | A | -0.5145 | |
| 286 | I | A | 0.2801 | |
| 287 | D | A | -1.2005 | |
| 288 | N | A | 0.0000 | |
| 289 | L | A | 0.2482 | |
| 290 | M | A | 0.0000 | |
| 291 | P | A | -0.8063 | |
| 292 | F | A | 0.0000 | |
| 293 | N | A | -1.0454 | |
| 294 | L | A | 0.2322 | |
| 295 | V | A | 1.3920 | |
| 296 | I | A | 0.0000 | |
| 297 | P | A | -0.4216 | |
| 298 | T | A | -0.6715 | |
| 299 | S | A | -0.9024 | |
| 300 | E | A | -1.3921 | |
| 301 | I | A | 0.0000 | |
| 302 | T | A | -0.4381 | |
| 303 | Q | A | 0.0000 | |
| 304 | P | A | 0.0000 | |
| 305 | I | A | 0.0000 | |
| 306 | T | A | 0.0000 | |
| 307 | S | A | -0.5932 | |
| 308 | I | A | 0.0000 | |
| 309 | K | A | -0.5857 | |
| 310 | L | A | 0.0000 | |
| 311 | E | A | -0.1942 | |
| 312 | I | A | 0.0000 | |
| 313 | V | A | 0.3659 | |
| 314 | T | A | 0.0000 | |
| 315 | S | A | -0.9899 | |
| 316 | K | A | -1.9813 | |
| 317 | S | A | -1.4489 | |
| 318 | G | A | -1.1563 | |
| 319 | G | A | -2.1354 | |
| 320 | Q | A | -2.3497 | |
| 321 | A | A | -2.0135 | |
| 322 | G | A | -2.1793 | |
| 323 | E | A | -2.7598 | |
| 324 | Q | A | -2.2814 | |
| 325 | M | A | 0.0000 | |
| 326 | S | A | -1.0006 | |
| 327 | W | A | 0.0000 | |
| 328 | S | A | -1.5555 | |
| 329 | A | A | 0.0000 | |
| 330 | S | A | -1.1425 | |
| 331 | G | A | -0.7333 | |
| 332 | S | A | -0.5323 | |
| 333 | L | A | 0.0000 | |
| 334 | A | A | 0.1230 | |
| 335 | V | A | 0.0000 | |
| 336 | T | A | 0.6146 | |
| 337 | I | A | 0.0000 | |
| 338 | H | A | -1.4866 | |
| 339 | G | A | 0.0000 | |
| 340 | G | A | 0.0000 | |
| 341 | N | A | -1.6061 | |
| 342 | Y | A | 0.0000 | |
| 343 | P | A | -0.4858 | |
| 344 | G | A | 0.0000 | |
| 345 | A | A | 0.0000 | |
| 346 | L | A | -1.0274 | |
| 347 | R | A | -2.2487 | |
| 348 | P | A | 0.0000 | |
| 349 | V | A | 0.0000 | |
| 350 | T | A | 0.0000 | |
| 351 | L | A | 0.0000 | |
| 352 | V | A | 0.0000 | |
| 353 | A | A | 0.0000 | |
| 354 | Y | A | 0.0000 | |
| 355 | E | A | -1.4180 | |
| 356 | R | A | -2.6521 | |
| 357 | V | A | 0.0000 | |
| 358 | A | A | -1.6466 | |
| 359 | K | A | -2.5887 | |
| 360 | G | A | -1.2589 | |
| 361 | S | A | 0.0000 | |
| 362 | V | A | -0.3527 | |
| 363 | V | A | 0.0000 | |
| 364 | T | A | -0.6483 | |
| 365 | V | A | 0.0000 | |
| 366 | A | A | -0.2449 | |
| 367 | G | A | 0.0028 | |
| 368 | V | A | 0.0659 | |
| 369 | S | A | 0.0000 | |
| 370 | N | A | 0.0000 | |
| 371 | F | A | 0.0000 | |
| 372 | E | A | 0.0000 | |
| 373 | L | A | 0.0000 | |
| 374 | I | A | -0.2921 | |
| 375 | P | A | -0.1683 | |
| 376 | N | A | 0.0000 | |
| 377 | P | A | -1.1153 | |
| 378 | E | A | -1.8441 | |
| 379 | L | A | -0.7457 | |
| 380 | A | A | -0.9912 | |
| 381 | K | A | -2.1678 | |
| 382 | N | A | -1.3555 | |
| 383 | L | A | 0.2355 | |
| 384 | V | A | 1.0399 | |
| 385 | T | A | -0.0108 | |
| 386 | E | A | -0.8816 | |
| 387 | Y | A | 0.0785 | |
| 388 | G | A | -0.0923 | |
| 389 | R | A | 0.1947 | |
| 390 | F | A | 1.3559 | |
| 391 | D | A | 0.0000 | |
| 392 | P | A | -0.5513 | |
| 393 | G | A | 0.0000 | |
| 394 | A | A | 0.0000 | |
| 395 | M | A | -0.6143 | |
| 396 | N | A | -0.3596 | |
| 397 | Y | A | 0.0000 | |
| 398 | T | A | 0.0000 | |
| 399 | K | A | -1.1275 | |
| 400 | L | A | -0.4014 | |
| 401 | I | A | 0.0000 | |
| 402 | L | A | 0.0000 | |
| 403 | S | A | -1.3539 | |
| 404 | E | A | -2.1538 | |
| 405 | R | A | -2.1766 | |
| 406 | D | A | -3.4069 | |
| 407 | R | A | -3.0109 | |
| 408 | L | A | -1.6195 | |
| 409 | G | A | -1.5918 | |
| 410 | I | A | 0.0000 | |
| 411 | K | A | -0.8938 | |
| 412 | T | A | 0.0000 | |
| 413 | V | A | 0.0000 | |
| 414 | W | A | 0.0000 | |
| 415 | P | A | 0.0000 | |
| 416 | T | A | -1.6171 | |
| 417 | R | A | -2.7578 | |
| 418 | E | A | -2.2895 | |
| 419 | Y | A | 0.0000 | |
| 420 | T | A | -2.0737 | |
| 421 | D | A | -2.8266 | |
| 422 | F | A | -1.4251 | |
| 423 | R | A | -1.6761 | |
| 424 | E | A | -2.1366 | |
| 425 | Y | A | -0.9255 | |
| 426 | F | A | 0.0000 | |
| 427 | M | A | -0.7850 | |
| 428 | E | A | -1.5409 | |
| 429 | V | A | 0.0000 | |
| 430 | A | A | 0.0000 | |
| 431 | D | A | -1.8822 | |
| 432 | L | A | 0.0000 | |
| 433 | N | A | -2.2854 | |
| 434 | S | A | 0.0000 | |
| 435 | P | A | -0.9730 | |
| 436 | L | A | -0.4684 | |
| 437 | K | A | -1.8566 | |
| 438 | I | A | -0.8119 | |
| 439 | A | A | 0.0000 | |
| 440 | G | A | -1.2914 | |
| 441 | A | A | -0.4371 | |
| 442 | F | A | -0.0592 | |
| 443 | G | A | -0.7446 | |
| 444 | F | A | 0.0000 | |
| 445 | K | A | -2.3307 | |
| 446 | D | A | -2.6931 | |
| 447 | I | A | -1.2079 | |
| 448 | I | A | 0.0000 | |
| 449 | R | A | -3.0845 | |
| 450 | A | A | -1.9118 | |
| 451 | I | A | -1.8324 | |
| 452 | R | A | -3.1303 |
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 | -0.3158 | 4.9282 | View | CSV | PDB |
| 4.5 | -0.3707 | 4.8573 | View | CSV | PDB |
| 5.0 | -0.4367 | 4.7384 | View | CSV | PDB |
| 5.5 | -0.5053 | 4.5702 | View | CSV | PDB |
| 6.0 | -0.567 | 4.3728 | View | CSV | PDB |
| 6.5 | -0.6135 | 4.1707 | View | CSV | PDB |
| 7.0 | -0.6422 | 3.9778 | View | CSV | PDB |
| 7.5 | -0.6573 | 3.7953 | View | CSV | PDB |
| 8.0 | -0.6632 | 3.6204 | View | CSV | PDB |
| 8.5 | -0.6602 | 3.4516 | View | CSV | PDB |
| 9.0 | -0.6469 | 3.289 | 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