| Chain sequence(s) |
A: MPPSGPRGTLLLLPLLLLLLLRAVLAVPLERGAPNKEETPATESPDTGLYYHRYLQEVIDVLETDGHFREKLQAANAEDIKSGKLSRELDFVSHHVRTKLDELKRQEVSRLRMLLKAKMDAEQDPNVQVDHLNLLKQFEHLDPQNQHTFEARDLELLIQTATRDLAQYDAAHHEEFKRYEMLKEHERRRYLESLGEEQRKEAERKLEEQQRRHREHPKVNVPGSQAQLKEVWEELDGLDPNRFNPKTFFILHDINSDGVLDEQELEALFTKELEKVYDPKNEEDDMREMEEERLRMREHVMKNVDTNQDRLVTLEEFLASTQRKEFGDTGEGWETVEMHPAYTEEELRRFEEELAAREAELNAKAQRLSQETEALGRSQGRLEAQKRELQQAVLHMEQRKQQQQQQQGHKAPAAHPEGQLKFHPDTDDVPVPAPAGDQKEVDTSEKKLLERLPEVEVPQHL
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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:09:15)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/cfa93b6af214543/tmp/folded.pdb (00:09:15)
[INFO] Main: Simulation completed successfully. (00:11:17)
|
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 | 0.8356 | |
| 2 | P | A | 0.0477 | |
| 3 | P | A | -0.3219 | |
| 4 | S | A | -0.7276 | |
| 5 | G | A | -1.1213 | |
| 6 | P | A | -1.5163 | |
| 7 | R | A | -2.0907 | |
| 8 | G | A | -0.8482 | |
| 9 | T | A | 0.5757 | |
| 10 | L | A | 2.5207 | |
| 11 | L | A | 3.4226 | |
| 12 | L | A | 3.6511 | |
| 13 | L | A | 3.5837 | |
| 14 | P | A | 2.6729 | |
| 15 | L | A | 3.6194 | |
| 16 | L | A | 3.9433 | |
| 17 | L | A | 4.2022 | |
| 18 | L | A | 4.4595 | |
| 19 | L | A | 3.9086 | |
| 20 | L | A | 2.9972 | |
| 21 | L | A | 2.3665 | |
| 22 | R | A | 0.4410 | |
| 23 | A | A | 1.2348 | |
| 24 | V | A | 2.5574 | |
| 25 | L | A | 2.7341 | |
| 26 | A | A | 2.4831 | |
| 27 | V | A | 2.6673 | |
| 28 | P | A | 0.7329 | |
| 29 | L | A | 0.3691 | |
| 30 | E | A | -1.9130 | |
| 31 | R | A | -2.6796 | |
| 32 | G | A | -2.0221 | |
| 33 | A | A | -1.8583 | |
| 34 | P | A | -2.2450 | |
| 35 | N | A | -3.3530 | |
| 36 | K | A | -3.9017 | |
| 37 | E | A | -4.0735 | |
| 38 | E | A | -3.5914 | |
| 39 | T | A | -2.0228 | |
| 40 | P | A | -1.5481 | |
| 41 | A | A | -1.0961 | |
| 42 | T | A | -1.0934 | |
| 43 | E | A | -2.5572 | |
| 44 | S | A | -1.9824 | |
| 45 | P | A | -1.9061 | |
| 46 | D | A | -2.6614 | |
| 47 | T | A | -1.2090 | |
| 48 | G | A | -0.9305 | |
| 49 | L | A | 0.0000 | |
| 50 | Y | A | 0.4494 | |
| 51 | Y | A | 0.0000 | |
| 52 | H | A | -1.3661 | |
| 53 | R | A | -2.4533 | |
| 54 | Y | A | 0.0000 | |
| 55 | L | A | -0.6584 | |
| 56 | Q | A | -1.8261 | |
| 57 | E | A | -1.6220 | |
| 58 | V | A | 0.0000 | |
| 59 | I | A | -0.7248 | |
| 60 | D | A | -2.0132 | |
| 61 | V | A | 0.0000 | |
| 62 | L | A | 0.0000 | |
| 63 | E | A | -2.0139 | |
| 64 | T | A | -1.1768 | |
| 65 | D | A | 0.0000 | |
| 66 | G | A | -1.7459 | |
| 67 | H | A | -1.4821 | |
| 68 | F | A | 0.0000 | |
| 69 | R | A | -2.6099 | |
| 70 | E | A | -3.0686 | |
| 71 | K | A | -2.2967 | |
| 72 | L | A | -1.6343 | |
| 73 | Q | A | -1.7235 | |
| 74 | A | A | -1.4588 | |
| 75 | A | A | 0.0000 | |
| 76 | N | A | -2.5737 | |
| 77 | A | A | 0.0000 | |
| 78 | E | A | -3.0909 | |
| 79 | D | A | -2.6089 | |
| 80 | I | A | 0.0000 | |
| 81 | K | A | -2.3681 | |
| 82 | S | A | -1.9231 | |
| 83 | G | A | 0.0000 | |
| 84 | K | A | -2.9341 | |
| 85 | L | A | 0.0000 | |
| 86 | S | A | 0.0000 | |
| 87 | R | A | -2.9988 | |
| 88 | E | A | -1.5477 | |
| 89 | L | A | 0.0000 | |
| 90 | D | A | -1.7279 | |
| 91 | F | A | 0.4310 | |
| 92 | V | A | 0.0000 | |
| 93 | S | A | -0.9390 | |
| 94 | H | A | -1.7074 | |
| 95 | H | A | -1.8210 | |
| 96 | V | A | 0.0000 | |
| 97 | R | A | -1.7330 | |
| 98 | T | A | -1.7307 | |
| 99 | K | A | -2.0933 | |
| 100 | L | A | 0.0000 | |
| 101 | D | A | -2.1728 | |
| 102 | E | A | -2.9329 | |
| 103 | L | A | -1.8845 | |
| 104 | K | A | 0.0000 | |
| 105 | R | A | -2.6394 | |
| 106 | Q | A | -2.4412 | |
| 107 | E | A | 0.0000 | |
| 108 | V | A | 0.0000 | |
| 109 | S | A | -1.0294 | |
| 110 | R | A | -0.9966 | |
| 111 | L | A | 0.0000 | |
| 112 | R | A | -0.8510 | |
| 113 | M | A | -0.0993 | |
| 114 | L | A | -0.5197 | |
| 115 | L | A | 0.0000 | |
| 116 | K | A | -2.2431 | |
| 117 | A | A | -1.8270 | |
| 118 | K | A | -2.9024 | |
| 119 | M | A | -2.9854 | |
| 120 | D | A | -3.8567 | |
| 121 | A | A | -2.9864 | |
| 122 | E | A | -3.9328 | |
| 123 | Q | A | -3.8838 | |
| 124 | D | A | -3.5914 | |
| 125 | P | A | -2.4730 | |
| 126 | N | A | -1.4582 | |
| 127 | V | A | 0.0523 | |
| 128 | Q | A | -0.9978 | |
| 129 | V | A | -0.6213 | |
| 130 | D | A | -1.2751 | |
| 131 | H | A | -1.3061 | |
| 132 | L | A | -1.1840 | |
| 133 | N | A | -2.0869 | |
| 134 | L | A | -1.2754 | |
| 135 | L | A | 0.0000 | |
| 136 | K | A | -2.9159 | |
| 137 | Q | A | -2.3290 | |
| 138 | F | A | -1.7153 | |
| 139 | E | A | -2.0202 | |
| 140 | H | A | 0.0000 | |
| 141 | L | A | 0.0000 | |
| 142 | D | A | -1.6434 | |
| 143 | P | A | -1.7796 | |
| 144 | Q | A | -1.8811 | |
| 145 | N | A | -1.6852 | |
| 146 | Q | A | -1.5114 | |
| 147 | H | A | -2.1579 | |
| 148 | T | A | -1.5496 | |
| 149 | F | A | 0.0000 | |
| 150 | E | A | -2.0133 | |
| 151 | A | A | -2.1551 | |
| 152 | R | A | -1.9279 | |
| 153 | D | A | 0.0000 | |
| 154 | L | A | 0.0000 | |
| 155 | E | A | -1.4699 | |
| 156 | L | A | -0.7586 | |
| 157 | L | A | 0.0000 | |
| 158 | I | A | -0.3146 | |
| 159 | Q | A | -1.1328 | |
| 160 | T | A | 0.0000 | |
| 161 | A | A | 0.0000 | |
| 162 | T | A | -1.0140 | |
| 163 | R | A | -1.5975 | |
| 164 | D | A | -0.9036 | |
| 165 | L | A | -0.4942 | |
| 166 | A | A | -0.9388 | |
| 167 | Q | A | -1.1753 | |
| 168 | Y | A | -0.3394 | |
| 169 | D | A | 0.0000 | |
| 170 | A | A | -0.9914 | |
| 171 | A | A | -1.3379 | |
| 172 | H | A | -1.8043 | |
| 173 | H | A | -2.0473 | |
| 174 | E | A | -3.1133 | |
| 175 | E | A | -3.3254 | |
| 176 | F | A | 0.0000 | |
| 177 | K | A | -2.4013 | |
| 178 | R | A | -2.5174 | |
| 179 | Y | A | -1.8276 | |
| 180 | E | A | -1.9781 | |
| 181 | M | A | 0.0000 | |
| 182 | L | A | -1.1661 | |
| 183 | K | A | -2.5281 | |
| 184 | E | A | -2.0245 | |
| 185 | H | A | -2.2973 | |
| 186 | E | A | -3.2824 | |
| 187 | R | A | -2.6883 | |
| 188 | R | A | -2.7102 | |
| 189 | R | A | -3.2734 | |
| 190 | Y | A | -1.3875 | |
| 191 | L | A | -2.5619 | |
| 192 | E | A | -2.9285 | |
| 193 | S | A | -1.6068 | |
| 194 | L | A | -2.1214 | |
| 195 | G | A | -2.6888 | |
| 196 | E | A | -4.1459 | |
| 197 | E | A | -4.3080 | |
| 198 | Q | A | -4.1269 | |
| 199 | R | A | -4.4371 | |
| 200 | K | A | -4.8968 | |
| 201 | E | A | -5.1979 | |
| 202 | A | A | 0.0000 | |
| 203 | E | A | -4.3758 | |
| 204 | R | A | -5.1848 | |
| 205 | K | A | -4.6154 | |
| 206 | L | A | -3.6620 | |
| 207 | E | A | -4.4908 | |
| 208 | E | A | -4.1293 | |
| 209 | Q | A | -3.8858 | |
| 210 | Q | A | -3.6256 | |
| 211 | R | A | -4.1907 | |
| 212 | R | A | -4.0676 | |
| 213 | H | A | 0.0000 | |
| 214 | R | A | -3.7124 | |
| 215 | E | A | -3.8885 | |
| 216 | H | A | -2.7929 | |
| 217 | P | A | -1.9073 | |
| 218 | K | A | -2.5662 | |
| 219 | V | A | 0.0000 | |
| 220 | N | A | -1.1446 | |
| 221 | V | A | -0.8250 | |
| 222 | P | A | 0.0000 | |
| 223 | G | A | -0.4690 | |
| 224 | S | A | 0.0000 | |
| 225 | Q | A | -1.2396 | |
| 226 | A | A | -0.8547 | |
| 227 | Q | A | 0.0000 | |
| 228 | L | A | 0.0000 | |
| 229 | K | A | -2.2429 | |
| 230 | E | A | -1.8150 | |
| 231 | V | A | 0.0000 | |
| 232 | W | A | 0.0000 | |
| 233 | E | A | -3.0033 | |
| 234 | E | A | -2.4364 | |
| 235 | L | A | -0.3338 | |
| 236 | D | A | -0.8985 | |
| 237 | G | A | -1.4293 | |
| 238 | L | A | -1.6744 | |
| 239 | D | A | -2.9306 | |
| 240 | P | A | -2.7943 | |
| 241 | N | A | -2.8529 | |
| 242 | R | A | -3.1499 | |
| 243 | F | A | -2.2326 | |
| 244 | N | A | -1.9705 | |
| 245 | P | A | -0.9949 | |
| 246 | K | A | -1.2594 | |
| 247 | T | A | -0.0764 | |
| 248 | F | A | 0.0000 | |
| 249 | F | A | 0.0000 | |
| 250 | I | A | 2.2775 | |
| 251 | L | A | 2.0016 | |
| 252 | H | A | 0.0000 | |
| 253 | D | A | 0.0000 | |
| 254 | I | A | 1.7018 | |
| 255 | N | A | -0.2737 | |
| 256 | S | A | 0.1408 | |
| 257 | D | A | -1.0263 | |
| 258 | G | A | -0.3582 | |
| 259 | V | A | -0.1308 | |
| 260 | L | A | 0.0000 | |
| 261 | D | A | -1.0711 | |
| 262 | E | A | -1.1877 | |
| 263 | Q | A | -1.0773 | |
| 264 | E | A | 0.0000 | |
| 265 | L | A | 0.0000 | |
| 266 | E | A | -0.7485 | |
| 267 | A | A | -0.4399 | |
| 268 | L | A | 0.0000 | |
| 269 | F | A | 0.0000 | |
| 270 | T | A | -0.8425 | |
| 271 | K | A | -1.2401 | |
| 272 | E | A | 0.0000 | |
| 273 | L | A | 0.0000 | |
| 274 | E | A | -2.2967 | |
| 275 | K | A | -1.9932 | |
| 276 | V | A | 0.0000 | |
| 277 | Y | A | 0.0000 | |
| 278 | D | A | -2.1957 | |
| 279 | P | A | -2.1125 | |
| 280 | K | A | -2.8199 | |
| 281 | N | A | -2.9800 | |
| 282 | E | A | -2.9486 | |
| 283 | E | A | -2.6874 | |
| 284 | D | A | -2.3305 | |
| 285 | D | A | -1.6727 | |
| 286 | M | A | -1.4583 | |
| 287 | R | A | -2.2495 | |
| 288 | E | A | -1.5161 | |
| 289 | M | A | -1.4819 | |
| 290 | E | A | -1.7237 | |
| 291 | E | A | 0.0000 | |
| 292 | E | A | 0.0000 | |
| 293 | R | A | -1.1230 | |
| 294 | L | A | 0.0000 | |
| 295 | R | A | -0.9370 | |
| 296 | M | A | 0.0000 | |
| 297 | R | A | 0.0000 | |
| 298 | E | A | -1.8252 | |
| 299 | H | A | -1.4746 | |
| 300 | V | A | 0.0000 | |
| 301 | M | A | 0.0000 | |
| 302 | K | A | -2.6054 | |
| 303 | N | A | -2.1855 | |
| 304 | V | A | -1.3151 | |
| 305 | D | A | 0.0000 | |
| 306 | T | A | -1.3203 | |
| 307 | N | A | -1.8401 | |
| 308 | Q | A | -2.1904 | |
| 309 | D | A | -1.6002 | |
| 310 | R | A | -1.1263 | |
| 311 | L | A | -0.4756 | |
| 312 | V | A | 0.0000 | |
| 313 | T | A | 0.0000 | |
| 314 | L | A | -0.7201 | |
| 315 | E | A | -1.8933 | |
| 316 | E | A | 0.0000 | |
| 317 | F | A | 0.0000 | |
| 318 | L | A | -1.0596 | |
| 319 | A | A | -0.9996 | |
| 320 | S | A | 0.0000 | |
| 321 | T | A | -1.6044 | |
| 322 | Q | A | -2.6478 | |
| 323 | R | A | -4.0307 | |
| 324 | K | A | -4.2056 | |
| 325 | E | A | -4.2115 | |
| 326 | F | A | -2.9101 | |
| 327 | G | A | -2.8354 | |
| 328 | D | A | -3.6531 | |
| 329 | T | A | -2.0528 | |
| 330 | G | A | -1.9419 | |
| 331 | E | A | -2.8279 | |
| 332 | G | A | -2.1194 | |
| 333 | W | A | -1.3956 | |
| 334 | E | A | -2.1886 | |
| 335 | T | A | 0.0000 | |
| 336 | V | A | 0.0000 | |
| 337 | E | A | -0.9652 | |
| 338 | M | A | -0.4421 | |
| 339 | H | A | -0.8392 | |
| 340 | P | A | -0.7069 | |
| 341 | A | A | -0.8339 | |
| 342 | Y | A | -1.2908 | |
| 343 | T | A | -1.7991 | |
| 344 | E | A | -3.3156 | |
| 345 | E | A | -3.6460 | |
| 346 | E | A | -3.3085 | |
| 347 | L | A | 0.0000 | |
| 348 | R | A | -4.5793 | |
| 349 | R | A | -4.4884 | |
| 350 | F | A | -3.0619 | |
| 351 | E | A | -3.0153 | |
| 352 | E | A | -4.0528 | |
| 353 | E | A | -3.5054 | |
| 354 | L | A | -2.5736 | |
| 355 | A | A | -2.3229 | |
| 356 | A | A | -2.5312 | |
| 357 | R | A | -3.4229 | |
| 358 | E | A | -3.3527 | |
| 359 | A | A | -2.4098 | |
| 360 | E | A | -2.9901 | |
| 361 | L | A | -1.7622 | |
| 362 | N | A | -2.6368 | |
| 363 | A | A | -2.4758 | |
| 364 | K | A | -2.5809 | |
| 365 | A | A | -1.9752 | |
| 366 | Q | A | -3.0144 | |
| 367 | R | A | -3.4171 | |
| 368 | L | A | -1.8998 | |
| 369 | S | A | -2.2619 | |
| 370 | Q | A | -3.3294 | |
| 371 | E | A | -3.1292 | |
| 372 | T | A | -2.1943 | |
| 373 | E | A | -3.1851 | |
| 374 | A | A | -1.9994 | |
| 375 | L | A | -1.0733 | |
| 376 | G | A | -2.2364 | |
| 377 | R | A | -3.1231 | |
| 378 | S | A | -1.8706 | |
| 379 | Q | A | -2.1218 | |
| 380 | G | A | -2.4730 | |
| 381 | R | A | -3.0074 | |
| 382 | L | A | -1.8701 | |
| 383 | E | A | -2.9675 | |
| 384 | A | A | -2.8702 | |
| 385 | Q | A | -3.2242 | |
| 386 | K | A | -3.7435 | |
| 387 | R | A | -4.1681 | |
| 388 | E | A | -3.3100 | |
| 389 | L | A | -1.4702 | |
| 390 | Q | A | -2.1311 | |
| 391 | Q | A | -2.2635 | |
| 392 | A | A | -0.9537 | |
| 393 | V | A | 0.0919 | |
| 394 | L | A | -0.5613 | |
| 395 | H | A | -1.8253 | |
| 396 | M | A | -2.0386 | |
| 397 | E | A | -3.6777 | |
| 398 | Q | A | -4.2339 | |
| 399 | R | A | -5.1164 | |
| 400 | K | A | -5.2981 | |
| 401 | Q | A | -5.2890 | |
| 402 | Q | A | -5.2657 | |
| 403 | Q | A | -5.1487 | |
| 404 | Q | A | -4.7738 | |
| 405 | Q | A | -4.4562 | |
| 406 | Q | A | -4.1670 | |
| 407 | Q | A | -3.9627 | |
| 408 | G | A | -3.2872 | |
| 409 | H | A | -3.1410 | |
| 410 | K | A | -3.0441 | |
| 411 | A | A | -1.4471 | |
| 412 | P | A | -1.0347 | |
| 413 | A | A | -0.6346 | |
| 414 | A | A | -0.8074 | |
| 415 | H | A | -1.6449 | |
| 416 | P | A | -1.8869 | |
| 417 | E | A | -2.5246 | |
| 418 | G | A | -1.9330 | |
| 419 | Q | A | -1.4677 | |
| 420 | L | A | 0.2077 | |
| 421 | K | A | -0.7433 | |
| 422 | F | A | 0.6172 | |
| 423 | H | A | -1.0041 | |
| 424 | P | A | -1.5792 | |
| 425 | D | A | -2.7454 | |
| 426 | T | A | -2.2503 | |
| 427 | D | A | -2.7709 | |
| 428 | D | A | -1.8846 | |
| 429 | V | A | 0.6876 | |
| 430 | P | A | 0.6625 | |
| 431 | V | A | 1.7429 | |
| 432 | P | A | 0.7295 | |
| 433 | A | A | 0.1694 | |
| 434 | P | A | -0.3989 | |
| 435 | A | A | -0.9828 | |
| 436 | G | A | -1.9409 | |
| 437 | D | A | -3.3531 | |
| 438 | Q | A | -3.2689 | |
| 439 | K | A | -3.5226 | |
| 440 | E | A | -2.8938 | |
| 441 | V | A | -0.6865 | |
| 442 | D | A | -2.0571 | |
| 443 | T | A | -1.5273 | |
| 444 | S | A | -2.1678 | |
| 445 | E | A | -3.2835 | |
| 446 | K | A | -2.7836 | |
| 447 | K | A | -2.1439 | |
| 448 | L | A | -0.1301 | |
| 449 | L | A | 0.3850 | |
| 450 | E | A | -1.3093 | |
| 451 | R | A | -1.6568 | |
| 452 | L | A | 0.0345 | |
| 453 | P | A | -0.8967 | |
| 454 | E | A | -1.2466 | |
| 455 | V | A | 0.5967 | |
| 456 | E | A | -0.8729 | |
| 457 | V | A | 0.5770 | |
| 458 | P | A | -0.3773 | |
| 459 | Q | A | -1.2364 | |
| 460 | H | A | -0.6693 | |
| 461 | L | A | 0.7516 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -1.2584 | 5.4144 | View | CSV | PDB |
| 4.5 | -1.3852 | 5.4144 | View | CSV | PDB |
| 5.0 | -1.5492 | 5.4144 | View | CSV | PDB |
| 5.5 | -1.7193 | 5.4144 | View | CSV | PDB |
| 6.0 | -1.8628 | 5.4144 | View | CSV | PDB |
| 6.5 | -1.9543 | 5.4144 | View | CSV | PDB |
| 7.0 | -1.9877 | 5.4144 | View | CSV | PDB |
| 7.5 | -1.9788 | 5.4144 | View | CSV | PDB |
| 8.0 | -1.9475 | 5.4144 | View | CSV | PDB |
| 8.5 | -1.9033 | 5.4144 | View | CSV | PDB |
| 9.0 | -1.8489 | 5.4144 | 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