| Chain sequence(s) |
A: MPTSVPRGAPFLLLPPLLMLSAVLAVPVDRAAPHQEDNQATETPDTGLYYHRYLQEVINVLETDGHFREKLQAANAEDIKSGKLSQELDFVSHNVRTKLDELKRQEVSRLRMLLKAKMDAKQEPNLQVDHMNLLKQFEHLDPQNQHTFEARDLELLIQTATRDLAQYDAAHHEEFKRYEMLKEHERRRYLESLGEEQRKEAERKLQEQQRRHREHPKVNVPGSQAQLKEVWEELDGLDPNRFNPKTFFILHDINSDGVLDEQELEALFTKELEKVYDPKNEEDDMREMEEERLRMREHVMKNVDTNQDRLVTLEEFLASTQRKEFGETAEGWKTVEMYPAYTEEELKRFEEELAAREAELNARAQRLSQETEALGRSQDRLEAQKRELQQAVLQMEQRKQQQQEQSAPPSQPDGQLQFRADTGDAPVPAPAGDQKDVPASEKKVPEQPPVLPQLDSQHL
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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:14:55)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/a944954be7c0acd/tmp/folded.pdb (00:14:55)
[INFO] Main: Simulation completed successfully. (00:18:11)
|
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 | 0.8923 | |
| 2 | P | A | 0.3478 | |
| 3 | T | A | 0.2940 | |
| 4 | S | A | 0.5977 | |
| 5 | V | A | 1.0674 | |
| 6 | P | A | -0.4909 | |
| 7 | R | A | -1.8008 | |
| 8 | G | A | -1.4487 | |
| 9 | A | A | -0.3468 | |
| 10 | P | A | 0.7182 | |
| 11 | F | A | 3.1203 | |
| 12 | L | A | 3.5428 | |
| 13 | L | A | 3.4070 | |
| 14 | L | A | 2.8122 | |
| 15 | P | A | 1.2758 | |
| 16 | P | A | 1.3924 | |
| 17 | L | A | 2.7752 | |
| 18 | L | A | 3.1591 | |
| 19 | M | A | 2.8894 | |
| 20 | L | A | 2.8002 | |
| 21 | S | A | 1.7487 | |
| 22 | A | A | 1.8174 | |
| 23 | V | A | 2.9405 | |
| 24 | L | A | 2.9312 | |
| 25 | A | A | 2.4175 | |
| 26 | V | A | 2.6384 | |
| 27 | P | A | 0.8940 | |
| 28 | V | A | 0.7366 | |
| 29 | D | A | -1.6319 | |
| 30 | R | A | -2.2265 | |
| 31 | A | A | -1.3629 | |
| 32 | A | A | -1.3376 | |
| 33 | P | A | -1.6097 | |
| 34 | H | A | -2.5469 | |
| 35 | Q | A | -3.4702 | |
| 36 | E | A | -4.2456 | |
| 37 | D | A | -4.2575 | |
| 38 | N | A | -3.5298 | |
| 39 | Q | A | -2.9931 | |
| 40 | A | A | -2.0118 | |
| 41 | T | A | -1.6763 | |
| 42 | E | A | -2.4124 | |
| 43 | T | A | -1.5657 | |
| 44 | P | A | -2.0328 | |
| 45 | D | A | -2.6313 | |
| 46 | T | A | -1.0877 | |
| 47 | G | A | -0.6205 | |
| 48 | L | A | -0.0268 | |
| 49 | Y | A | 0.5896 | |
| 50 | Y | A | 0.0000 | |
| 51 | H | A | 0.0000 | |
| 52 | R | A | -2.2854 | |
| 53 | Y | A | 0.0000 | |
| 54 | L | A | -0.8684 | |
| 55 | Q | A | -1.9014 | |
| 56 | E | A | -2.6140 | |
| 57 | V | A | 0.0000 | |
| 58 | I | A | -1.1533 | |
| 59 | N | A | -1.8145 | |
| 60 | V | A | -1.4334 | |
| 61 | L | A | 0.0000 | |
| 62 | E | A | -2.4207 | |
| 63 | T | A | -1.3404 | |
| 64 | D | A | 0.0000 | |
| 65 | G | A | -2.0712 | |
| 66 | H | A | -1.7960 | |
| 67 | F | A | 0.0000 | |
| 68 | R | A | -3.6901 | |
| 69 | E | A | -3.6879 | |
| 70 | K | A | -2.8189 | |
| 71 | L | A | -2.2174 | |
| 72 | Q | A | -2.6181 | |
| 73 | A | A | -1.7120 | |
| 74 | A | A | -2.1240 | |
| 75 | N | A | -2.2678 | |
| 76 | A | A | -2.1710 | |
| 77 | E | A | -3.0800 | |
| 78 | D | A | -2.5062 | |
| 79 | I | A | -1.8106 | |
| 80 | K | A | -2.5129 | |
| 81 | S | A | -1.9969 | |
| 82 | G | A | -2.1517 | |
| 83 | K | A | -2.7991 | |
| 84 | L | A | 0.0000 | |
| 85 | S | A | 0.0000 | |
| 86 | Q | A | -2.3741 | |
| 87 | E | A | -1.3022 | |
| 88 | L | A | 0.0000 | |
| 89 | D | A | -1.6341 | |
| 90 | F | A | 0.5445 | |
| 91 | V | A | 0.0000 | |
| 92 | S | A | -1.0083 | |
| 93 | H | A | -1.8944 | |
| 94 | N | A | -2.1909 | |
| 95 | V | A | 0.0000 | |
| 96 | R | A | -1.8799 | |
| 97 | T | A | -1.7953 | |
| 98 | K | A | -2.3705 | |
| 99 | L | A | 0.0000 | |
| 100 | D | A | -1.9565 | |
| 101 | E | A | -2.1470 | |
| 102 | L | A | 0.0000 | |
| 103 | K | A | 0.0000 | |
| 104 | R | A | -2.3498 | |
| 105 | Q | A | -2.0256 | |
| 106 | E | A | 0.0000 | |
| 107 | V | A | 0.0000 | |
| 108 | S | A | -1.1341 | |
| 109 | R | A | -1.0852 | |
| 110 | L | A | 0.0000 | |
| 111 | R | A | -1.0434 | |
| 112 | M | A | -0.1991 | |
| 113 | L | A | -0.5106 | |
| 114 | L | A | 0.0000 | |
| 115 | K | A | -1.9233 | |
| 116 | A | A | -1.7724 | |
| 117 | K | A | -2.6424 | |
| 118 | M | A | -2.6153 | |
| 119 | D | A | -3.6563 | |
| 120 | A | A | -2.7612 | |
| 121 | K | A | -3.7000 | |
| 122 | Q | A | -3.7191 | |
| 123 | E | A | -3.4014 | |
| 124 | P | A | -2.2095 | |
| 125 | N | A | -1.4777 | |
| 126 | L | A | -0.1441 | |
| 127 | Q | A | -1.1370 | |
| 128 | V | A | -0.7607 | |
| 129 | D | A | -1.7507 | |
| 130 | H | A | -1.5760 | |
| 131 | M | A | -1.4241 | |
| 132 | N | A | -2.1305 | |
| 133 | L | A | -1.4690 | |
| 134 | L | A | 0.0000 | |
| 135 | K | A | -2.8985 | |
| 136 | Q | A | -2.3825 | |
| 137 | F | A | -1.5762 | |
| 138 | E | A | -2.1670 | |
| 139 | H | A | 0.0000 | |
| 140 | L | A | 0.0000 | |
| 141 | D | A | 0.0000 | |
| 142 | P | A | -1.7576 | |
| 143 | Q | A | -1.6182 | |
| 144 | N | A | -1.4978 | |
| 145 | Q | A | -1.4026 | |
| 146 | H | A | -2.1028 | |
| 147 | T | A | -1.5300 | |
| 148 | F | A | 0.0000 | |
| 149 | E | A | -2.3550 | |
| 150 | A | A | -2.1369 | |
| 151 | R | A | -1.7196 | |
| 152 | D | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | E | A | -1.4890 | |
| 155 | L | A | -0.8421 | |
| 156 | L | A | 0.0000 | |
| 157 | I | A | -0.5687 | |
| 158 | Q | A | -1.1234 | |
| 159 | T | A | 0.0000 | |
| 160 | A | A | 0.0000 | |
| 161 | T | A | -0.6895 | |
| 162 | R | A | -1.0619 | |
| 163 | D | A | -0.7600 | |
| 164 | L | A | -0.2346 | |
| 165 | A | A | -0.5249 | |
| 166 | Q | A | -0.9878 | |
| 167 | Y | A | -0.3418 | |
| 168 | D | A | -0.8253 | |
| 169 | A | A | -0.9243 | |
| 170 | A | A | -1.2825 | |
| 171 | H | A | -1.8020 | |
| 172 | H | A | -1.9711 | |
| 173 | E | A | -2.9545 | |
| 174 | E | A | -3.3465 | |
| 175 | F | A | 0.0000 | |
| 176 | K | A | -2.5536 | |
| 177 | R | A | -3.0473 | |
| 178 | Y | A | -2.1111 | |
| 179 | E | A | -2.2018 | |
| 180 | M | A | 0.0000 | |
| 181 | L | A | -1.4144 | |
| 182 | K | A | -2.6394 | |
| 183 | E | A | -2.3948 | |
| 184 | H | A | 0.0000 | |
| 185 | E | A | -3.2794 | |
| 186 | R | A | -2.9665 | |
| 187 | R | A | -2.4993 | |
| 188 | R | A | -2.6688 | |
| 189 | Y | A | -1.2503 | |
| 190 | L | A | -2.3247 | |
| 191 | E | A | -2.7177 | |
| 192 | S | A | -1.4915 | |
| 193 | L | A | -1.7153 | |
| 194 | G | A | -2.4806 | |
| 195 | E | A | -4.0553 | |
| 196 | E | A | -4.3067 | |
| 197 | Q | A | -4.2714 | |
| 198 | R | A | -4.6216 | |
| 199 | K | A | -5.2258 | |
| 200 | E | A | -5.4820 | |
| 201 | A | A | -4.2913 | |
| 202 | E | A | -5.1735 | |
| 203 | R | A | -5.6637 | |
| 204 | K | A | -5.1686 | |
| 205 | L | A | -4.2171 | |
| 206 | Q | A | -4.8983 | |
| 207 | E | A | -5.4119 | |
| 208 | Q | A | -4.7291 | |
| 209 | Q | A | -4.6743 | |
| 210 | R | A | -5.4786 | |
| 211 | R | A | -5.1523 | |
| 212 | H | A | -4.1444 | |
| 213 | R | A | -4.5212 | |
| 214 | E | A | -4.4162 | |
| 215 | H | A | -3.0665 | |
| 216 | P | A | -2.0855 | |
| 217 | K | A | -2.4009 | |
| 218 | V | A | 0.0000 | |
| 219 | N | A | -1.2692 | |
| 220 | V | A | -1.0418 | |
| 221 | P | A | 0.0000 | |
| 222 | G | A | -0.4962 | |
| 223 | S | A | 0.0000 | |
| 224 | Q | A | -1.2851 | |
| 225 | A | A | -0.9625 | |
| 226 | Q | A | 0.0000 | |
| 227 | L | A | 0.0000 | |
| 228 | K | A | -1.9700 | |
| 229 | E | A | -1.6016 | |
| 230 | V | A | 0.0000 | |
| 231 | W | A | 0.0000 | |
| 232 | E | A | -3.1315 | |
| 233 | E | A | -2.5760 | |
| 234 | L | A | -0.6028 | |
| 235 | D | A | -1.1581 | |
| 236 | G | A | -1.5985 | |
| 237 | L | A | -1.7414 | |
| 238 | D | A | -2.9689 | |
| 239 | P | A | -2.7696 | |
| 240 | N | A | -2.8510 | |
| 241 | R | A | -3.1758 | |
| 242 | F | A | -2.3200 | |
| 243 | N | A | -2.0199 | |
| 244 | P | A | -1.0002 | |
| 245 | K | A | -1.2600 | |
| 246 | T | A | -0.3895 | |
| 247 | F | A | 0.0000 | |
| 248 | F | A | 0.0000 | |
| 249 | I | A | 1.6966 | |
| 250 | L | A | 1.6897 | |
| 251 | H | A | 1.2114 | |
| 252 | D | A | 0.0000 | |
| 253 | I | A | 1.4722 | |
| 254 | N | A | -0.7231 | |
| 255 | S | A | -0.6235 | |
| 256 | D | A | -1.8578 | |
| 257 | G | A | -0.8341 | |
| 258 | V | A | -0.3733 | |
| 259 | L | A | 0.0000 | |
| 260 | D | A | -1.1275 | |
| 261 | E | A | -1.3718 | |
| 262 | Q | A | -1.8648 | |
| 263 | E | A | 0.0000 | |
| 264 | L | A | 0.0000 | |
| 265 | E | A | -1.2329 | |
| 266 | A | A | -0.6210 | |
| 267 | L | A | 0.0000 | |
| 268 | F | A | 0.0000 | |
| 269 | T | A | -0.7299 | |
| 270 | K | A | -1.2949 | |
| 271 | E | A | 0.0000 | |
| 272 | L | A | 0.0000 | |
| 273 | E | A | -2.4315 | |
| 274 | K | A | -2.0578 | |
| 275 | V | A | 0.0000 | |
| 276 | Y | A | 0.0000 | |
| 277 | D | A | -2.6282 | |
| 278 | P | A | -2.3311 | |
| 279 | K | A | -2.9205 | |
| 280 | N | A | -2.8823 | |
| 281 | E | A | -3.1544 | |
| 282 | E | A | -2.7677 | |
| 283 | D | A | -2.2807 | |
| 284 | D | A | -1.8106 | |
| 285 | M | A | -1.5954 | |
| 286 | R | A | -2.2130 | |
| 287 | E | A | -1.6331 | |
| 288 | M | A | -1.7577 | |
| 289 | E | A | -2.3878 | |
| 290 | E | A | 0.0000 | |
| 291 | E | A | 0.0000 | |
| 292 | R | A | -1.4449 | |
| 293 | L | A | 0.0000 | |
| 294 | R | A | -1.0908 | |
| 295 | M | A | 0.0000 | |
| 296 | R | A | 0.0000 | |
| 297 | E | A | -1.8281 | |
| 298 | H | A | -1.3847 | |
| 299 | V | A | 0.0000 | |
| 300 | M | A | 0.0000 | |
| 301 | K | A | -2.5554 | |
| 302 | N | A | -1.7905 | |
| 303 | V | A | 0.0000 | |
| 304 | D | A | 0.0000 | |
| 305 | T | A | -1.5740 | |
| 306 | N | A | -2.2861 | |
| 307 | Q | A | -2.5226 | |
| 308 | D | A | -2.0647 | |
| 309 | R | A | -1.5551 | |
| 310 | L | A | -0.4492 | |
| 311 | V | A | 0.0000 | |
| 312 | T | A | -0.7657 | |
| 313 | L | A | -0.6087 | |
| 314 | E | A | -1.8621 | |
| 315 | E | A | -1.0195 | |
| 316 | F | A | 0.0000 | |
| 317 | L | A | -0.9487 | |
| 318 | A | A | -0.9564 | |
| 319 | S | A | -1.4952 | |
| 320 | T | A | -1.4666 | |
| 321 | Q | A | -2.2465 | |
| 322 | R | A | -2.9271 | |
| 323 | K | A | -3.6134 | |
| 324 | E | A | -3.5678 | |
| 325 | F | A | 0.0000 | |
| 326 | G | A | -2.6031 | |
| 327 | E | A | -2.8033 | |
| 328 | T | A | -2.1476 | |
| 329 | A | A | -1.3499 | |
| 330 | E | A | -2.4340 | |
| 331 | G | A | -1.8552 | |
| 332 | W | A | -1.0689 | |
| 333 | K | A | -1.1660 | |
| 334 | T | A | -0.4954 | |
| 335 | V | A | 0.0000 | |
| 336 | E | A | -0.4317 | |
| 337 | M | A | 0.6088 | |
| 338 | Y | A | 0.8203 | |
| 339 | P | A | 0.0137 | |
| 340 | A | A | -0.4678 | |
| 341 | Y | A | -1.2129 | |
| 342 | T | A | -1.8945 | |
| 343 | E | A | -3.4360 | |
| 344 | E | A | -3.9125 | |
| 345 | E | A | -3.5054 | |
| 346 | L | A | 0.0000 | |
| 347 | K | A | -4.3307 | |
| 348 | R | A | -4.5010 | |
| 349 | F | A | -3.1254 | |
| 350 | E | A | -3.1114 | |
| 351 | E | A | -3.9883 | |
| 352 | E | A | -3.7149 | |
| 353 | L | A | -2.2318 | |
| 354 | A | A | -1.8212 | |
| 355 | A | A | -1.9730 | |
| 356 | R | A | -2.5171 | |
| 357 | E | A | -1.8305 | |
| 358 | A | A | -1.3183 | |
| 359 | E | A | -1.4324 | |
| 360 | L | A | -0.9084 | |
| 361 | N | A | -1.9885 | |
| 362 | A | A | -2.0224 | |
| 363 | R | A | -2.5638 | |
| 364 | A | A | -1.8693 | |
| 365 | Q | A | -2.7970 | |
| 366 | R | A | -3.4033 | |
| 367 | L | A | -1.6853 | |
| 368 | S | A | -2.1472 | |
| 369 | Q | A | -3.2338 | |
| 370 | E | A | -2.9302 | |
| 371 | T | A | -1.9762 | |
| 372 | E | A | -3.0006 | |
| 373 | A | A | -1.9459 | |
| 374 | L | A | -1.1301 | |
| 375 | G | A | -2.3304 | |
| 376 | R | A | -3.1013 | |
| 377 | S | A | -2.1148 | |
| 378 | Q | A | -2.6550 | |
| 379 | D | A | -3.7324 | |
| 380 | R | A | -3.6012 | |
| 381 | L | A | -2.3298 | |
| 382 | E | A | -3.2317 | |
| 383 | A | A | -3.2692 | |
| 384 | Q | A | -3.5169 | |
| 385 | K | A | -4.0303 | |
| 386 | R | A | -4.3700 | |
| 387 | E | A | -3.5439 | |
| 388 | L | A | -1.6016 | |
| 389 | Q | A | -2.1923 | |
| 390 | Q | A | -1.9507 | |
| 391 | A | A | -0.6119 | |
| 392 | V | A | 0.4863 | |
| 393 | L | A | 0.1112 | |
| 394 | Q | A | -1.3043 | |
| 395 | M | A | -1.5758 | |
| 396 | E | A | -3.1851 | |
| 397 | Q | A | -3.8830 | |
| 398 | R | A | -4.6407 | |
| 399 | K | A | -5.3403 | |
| 400 | Q | A | -5.1590 | |
| 401 | Q | A | -5.2138 | |
| 402 | Q | A | -5.0840 | |
| 403 | Q | A | -4.6313 | |
| 404 | E | A | -4.2946 | |
| 405 | Q | A | -3.5794 | |
| 406 | S | A | -2.4032 | |
| 407 | A | A | -1.6019 | |
| 408 | P | A | -1.1806 | |
| 409 | P | A | -0.8167 | |
| 410 | S | A | -1.2575 | |
| 411 | Q | A | -1.9984 | |
| 412 | P | A | -2.0136 | |
| 413 | D | A | -2.5368 | |
| 414 | G | A | -1.9587 | |
| 415 | Q | A | -1.1863 | |
| 416 | L | A | 0.4186 | |
| 417 | Q | A | -0.3827 | |
| 418 | F | A | 0.5456 | |
| 419 | R | A | -1.5256 | |
| 420 | A | A | -1.3971 | |
| 421 | D | A | -2.4181 | |
| 422 | T | A | -1.8814 | |
| 423 | G | A | -1.8815 | |
| 424 | D | A | -2.1032 | |
| 425 | A | A | -0.7164 | |
| 426 | P | A | 0.0679 | |
| 427 | V | A | 1.3358 | |
| 428 | P | A | 0.5132 | |
| 429 | A | A | 0.2082 | |
| 430 | P | A | -0.3830 | |
| 431 | A | A | -0.9543 | |
| 432 | G | A | -1.8982 | |
| 433 | D | A | -3.2170 | |
| 434 | Q | A | -3.2076 | |
| 435 | K | A | -3.3696 | |
| 436 | D | A | -2.4223 | |
| 437 | V | A | 0.2272 | |
| 438 | P | A | -0.3175 | |
| 439 | A | A | -0.6125 | |
| 440 | S | A | -1.6113 | |
| 441 | E | A | -3.0034 | |
| 442 | K | A | -3.1134 | |
| 443 | K | A | -2.5001 | |
| 444 | V | A | -0.4310 | |
| 445 | P | A | -1.2525 | |
| 446 | E | A | -2.3375 | |
| 447 | Q | A | -1.8972 | |
| 448 | P | A | -0.8400 | |
| 449 | P | A | 0.4073 | |
| 450 | V | A | 1.9856 | |
| 451 | L | A | 2.0742 | |
| 452 | P | A | 0.4543 | |
| 453 | Q | A | -0.4822 | |
| 454 | L | A | 0.0135 | |
| 455 | D | A | -1.9797 | |
| 456 | S | A | -1.4558 | |
| 457 | Q | A | -1.7653 | |
| 458 | H | A | -1.0931 | |
| 459 | L | A | 0.7322 |
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 | -1.1772 | 6.7434 | View | CSV | PDB |
| 4.5 | -1.3062 | 6.7434 | View | CSV | PDB |
| 5.0 | -1.4705 | 6.7434 | View | CSV | PDB |
| 5.5 | -1.6413 | 6.7434 | View | CSV | PDB |
| 6.0 | -1.7878 | 6.7434 | View | CSV | PDB |
| 6.5 | -1.8846 | 6.7434 | View | CSV | PDB |
| 7.0 | -1.9253 | 6.7434 | View | CSV | PDB |
| 7.5 | -1.9243 | 6.7434 | View | CSV | PDB |
| 8.0 | -1.9003 | 6.7434 | View | CSV | PDB |
| 8.5 | -1.8619 | 6.7434 | View | CSV | PDB |
| 9.0 | -1.8105 | 6.7434 | 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