| Chain sequence(s) |
A: MSQAYSSSQRVSSYRRTFGGAPSFPLGSPLSSPVFPRAGFGTKGSSSSVTSRVYQVSRTSGGAGGLGPLRASRLGATRVPSSSYGAGELLDFSLADAVNQEFLTTRTNEKVELQELNDRFANYIEKVRFLEQQNAALAAEVNRLKGREPTRVAEIYEEELRELRRQVEVLTNQRARVDVERDNLLDDLQRLKAKLQEEIQLKEEAENNLAAFRADVDAATLARIDLERRIESLNEEIAFLKKVHEEEIRELQAQLQEQQVQVEMDMSKPDLTAALRDIRAQYETIAAKNISEAEEWYKSKVSDLTQAANKNNDALRQAKQEMMEYRHQIQSYTCEIDALKGTNDSLMRQMRELEDRFASEASGYQDNIARLEEEIRHLKDEMARHLREYQDLLNVKMALDVEIATYRKLLEGEESRINLPIQTFSALNFRETSPEQRGSEVHTKKTVMIKTIETRDGEVVSEATQQQHEVL
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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:17:55)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/7c8e3e1e415233a/tmp/folded.pdb (00:17:55)
[INFO] Main: Simulation completed successfully. (00:25:28)
|
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 | 0.6642 | |
| 2 | S | A | -0.1390 | |
| 3 | Q | A | -0.7818 | |
| 4 | A | A | 0.0719 | |
| 5 | Y | A | 0.8675 | |
| 6 | S | A | 0.0181 | |
| 7 | S | A | -0.6226 | |
| 8 | S | A | -1.0945 | |
| 9 | Q | A | -1.7971 | |
| 10 | R | A | -1.7353 | |
| 11 | V | A | 0.4904 | |
| 12 | S | A | -0.0101 | |
| 13 | S | A | -0.1196 | |
| 14 | Y | A | 0.0143 | |
| 15 | R | A | -1.9669 | |
| 16 | R | A | -2.0400 | |
| 17 | T | A | -0.5006 | |
| 18 | F | A | 0.8679 | |
| 19 | G | A | -0.0137 | |
| 20 | G | A | -0.2386 | |
| 21 | A | A | 0.0293 | |
| 22 | P | A | -0.0161 | |
| 23 | S | A | 0.6922 | |
| 24 | F | A | 1.9516 | |
| 25 | P | A | 1.2068 | |
| 26 | L | A | 1.5423 | |
| 27 | G | A | 0.4583 | |
| 28 | S | A | 0.1078 | |
| 29 | P | A | 0.3908 | |
| 30 | L | A | 1.1375 | |
| 31 | S | A | 0.5064 | |
| 32 | S | A | 0.5966 | |
| 33 | P | A | 1.1508 | |
| 34 | V | A | 2.2093 | |
| 35 | F | A | 2.1315 | |
| 36 | P | A | 0.1676 | |
| 37 | R | A | -1.1332 | |
| 38 | A | A | -0.4003 | |
| 39 | G | A | -0.1729 | |
| 40 | F | A | 1.0338 | |
| 41 | G | A | -0.1757 | |
| 42 | T | A | -0.9113 | |
| 43 | K | A | -1.9157 | |
| 44 | G | A | -1.5641 | |
| 45 | S | A | -1.1103 | |
| 46 | S | A | -0.5922 | |
| 47 | S | A | -0.0701 | |
| 48 | S | A | 0.4126 | |
| 49 | V | A | 1.2761 | |
| 50 | T | A | 0.3292 | |
| 51 | S | A | -0.0855 | |
| 52 | R | A | -0.7028 | |
| 53 | V | A | 1.3139 | |
| 54 | Y | A | 1.4579 | |
| 55 | Q | A | 0.1317 | |
| 56 | V | A | 0.8345 | |
| 57 | S | A | -0.5988 | |
| 58 | R | A | -1.8362 | |
| 59 | T | A | -1.1517 | |
| 60 | S | A | -1.0818 | |
| 61 | G | A | -1.1188 | |
| 62 | G | A | -0.9126 | |
| 63 | A | A | -0.5226 | |
| 64 | G | A | -0.5373 | |
| 65 | G | A | -0.1271 | |
| 66 | L | A | 1.1082 | |
| 67 | G | A | 0.3043 | |
| 68 | P | A | 0.1302 | |
| 69 | L | A | 0.5089 | |
| 70 | R | A | -1.3122 | |
| 71 | A | A | -0.9063 | |
| 72 | S | A | -1.0145 | |
| 73 | R | A | -1.4904 | |
| 74 | L | A | 0.3441 | |
| 75 | G | A | -0.2834 | |
| 76 | A | A | -0.2993 | |
| 77 | T | A | -0.4864 | |
| 78 | R | A | -1.0110 | |
| 79 | V | A | 0.5467 | |
| 80 | P | A | 0.0296 | |
| 81 | S | A | -0.1015 | |
| 82 | S | A | -0.0274 | |
| 83 | S | A | 0.1419 | |
| 84 | Y | A | 0.8639 | |
| 85 | G | A | -0.1817 | |
| 86 | A | A | -0.2979 | |
| 87 | G | A | -0.7709 | |
| 88 | E | A | -1.1275 | |
| 89 | L | A | 1.1489 | |
| 90 | L | A | 1.4276 | |
| 91 | D | A | 0.0662 | |
| 92 | F | A | 1.5301 | |
| 93 | S | A | 0.4519 | |
| 94 | L | A | 1.0714 | |
| 95 | A | A | -0.1818 | |
| 96 | D | A | -1.4129 | |
| 97 | A | A | -0.5199 | |
| 98 | V | A | -0.1715 | |
| 99 | N | A | -1.1388 | |
| 100 | Q | A | -1.5653 | |
| 101 | E | A | -1.6211 | |
| 102 | F | A | 0.2138 | |
| 103 | L | A | 0.0218 | |
| 104 | T | A | -1.1204 | |
| 105 | T | A | -1.5821 | |
| 106 | R | A | -2.6013 | |
| 107 | T | A | -1.9081 | |
| 108 | N | A | -2.7633 | |
| 109 | E | A | -3.8410 | |
| 110 | K | A | -3.2565 | |
| 111 | V | A | -1.7509 | |
| 112 | E | A | -3.0643 | |
| 113 | L | A | -1.8235 | |
| 114 | Q | A | -2.6069 | |
| 115 | E | A | -2.5535 | |
| 116 | L | A | -1.3524 | |
| 117 | N | A | -1.9374 | |
| 118 | D | A | -2.6979 | |
| 119 | R | A | -2.1119 | |
| 120 | F | A | 0.0599 | |
| 121 | A | A | -0.8983 | |
| 122 | N | A | -1.8747 | |
| 123 | Y | A | 0.1202 | |
| 124 | I | A | 0.1533 | |
| 125 | E | A | -1.8987 | |
| 126 | K | A | -1.2773 | |
| 127 | V | A | -0.9013 | |
| 128 | R | A | -2.3498 | |
| 129 | F | A | -0.4084 | |
| 130 | L | A | -1.0008 | |
| 131 | E | A | -2.8000 | |
| 132 | Q | A | -2.1790 | |
| 133 | Q | A | -1.3583 | |
| 134 | N | A | -1.8288 | |
| 135 | A | A | -0.8998 | |
| 136 | A | A | -0.5824 | |
| 137 | L | A | 0.0390 | |
| 138 | A | A | -0.1722 | |
| 139 | A | A | -0.6487 | |
| 140 | E | A | -0.8075 | |
| 141 | V | A | -0.3802 | |
| 142 | N | A | -2.1693 | |
| 143 | R | A | -2.7768 | |
| 144 | L | A | -1.7281 | |
| 145 | K | A | -3.1063 | |
| 146 | G | A | -3.1737 | |
| 147 | R | A | -3.8146 | |
| 148 | E | A | -3.5211 | |
| 149 | P | A | -2.1367 | |
| 150 | T | A | -2.1148 | |
| 151 | R | A | -2.1603 | |
| 152 | V | A | 0.2157 | |
| 153 | A | A | -0.9462 | |
| 154 | E | A | -2.2817 | |
| 155 | I | A | -0.7713 | |
| 156 | Y | A | -0.7690 | |
| 157 | E | A | -2.9404 | |
| 158 | E | A | -3.6427 | |
| 159 | E | A | -3.3844 | |
| 160 | L | A | -2.7772 | |
| 161 | R | A | -3.9177 | |
| 162 | E | A | -3.3284 | |
| 163 | L | A | -1.5268 | |
| 164 | R | A | -2.9451 | |
| 165 | R | A | -2.8917 | |
| 166 | Q | A | -1.0839 | |
| 167 | V | A | 0.0303 | |
| 168 | E | A | -1.7157 | |
| 169 | V | A | -0.0202 | |
| 170 | L | A | -0.2250 | |
| 171 | T | A | -1.0746 | |
| 172 | N | A | -1.9257 | |
| 173 | Q | A | -1.9617 | |
| 174 | R | A | -2.6491 | |
| 175 | A | A | -1.9707 | |
| 176 | R | A | -2.7015 | |
| 177 | V | A | -1.6297 | |
| 178 | D | A | -2.2226 | |
| 179 | V | A | -0.9460 | |
| 180 | E | A | -2.2779 | |
| 181 | R | A | -2.3146 | |
| 182 | D | A | -2.2204 | |
| 183 | N | A | -2.2370 | |
| 184 | L | A | -0.9435 | |
| 185 | L | A | -0.6193 | |
| 186 | D | A | -2.7774 | |
| 187 | D | A | -2.3576 | |
| 188 | L | A | -1.1135 | |
| 189 | Q | A | -2.4949 | |
| 190 | R | A | -2.8806 | |
| 191 | L | A | -1.2422 | |
| 192 | K | A | -2.8433 | |
| 193 | A | A | -2.6404 | |
| 194 | K | A | -2.9660 | |
| 195 | L | A | -1.3811 | |
| 196 | Q | A | -2.7581 | |
| 197 | E | A | -3.4716 | |
| 198 | E | A | -3.3668 | |
| 199 | I | A | -2.1250 | |
| 200 | Q | A | -2.9371 | |
| 201 | L | A | -2.0008 | |
| 202 | K | A | -3.7816 | |
| 203 | E | A | -4.1120 | |
| 204 | E | A | -3.8579 | |
| 205 | A | A | -2.7821 | |
| 206 | E | A | -3.5025 | |
| 207 | N | A | -3.2451 | |
| 208 | N | A | -2.2098 | |
| 209 | L | A | -0.8512 | |
| 210 | A | A | -0.9619 | |
| 211 | A | A | -0.5897 | |
| 212 | F | A | 0.4164 | |
| 213 | R | A | -1.2665 | |
| 214 | A | A | -1.0614 | |
| 215 | D | A | -1.0572 | |
| 216 | V | A | 0.1968 | |
| 217 | D | A | -1.4540 | |
| 218 | A | A | -0.5745 | |
| 219 | A | A | -0.6724 | |
| 220 | T | A | -0.2329 | |
| 221 | L | A | 0.3676 | |
| 222 | A | A | -0.5769 | |
| 223 | R | A | -2.1477 | |
| 224 | I | A | -1.3149 | |
| 225 | D | A | -2.6136 | |
| 226 | L | A | -1.5782 | |
| 227 | E | A | -3.1585 | |
| 228 | R | A | -4.0796 | |
| 229 | R | A | -3.4410 | |
| 230 | I | A | -1.9765 | |
| 231 | E | A | -3.6797 | |
| 232 | S | A | -2.6478 | |
| 233 | L | A | -1.3876 | |
| 234 | N | A | -2.2277 | |
| 235 | E | A | -2.6135 | |
| 236 | E | A | -1.7299 | |
| 237 | I | A | -0.4592 | |
| 238 | A | A | -0.6550 | |
| 239 | F | A | 0.1274 | |
| 240 | L | A | -0.7884 | |
| 241 | K | A | -2.6956 | |
| 242 | K | A | -2.7292 | |
| 243 | V | A | -1.8569 | |
| 244 | H | A | -3.0701 | |
| 245 | E | A | -3.9286 | |
| 246 | E | A | -4.3805 | |
| 247 | E | A | -3.2926 | |
| 248 | I | A | -1.4955 | |
| 249 | R | A | -3.3261 | |
| 250 | E | A | -3.2849 | |
| 251 | L | A | -1.0065 | |
| 252 | Q | A | -2.0514 | |
| 253 | A | A | -2.3158 | |
| 254 | Q | A | -2.0242 | |
| 255 | L | A | -1.2430 | |
| 256 | Q | A | -2.5008 | |
| 257 | E | A | -2.6744 | |
| 258 | Q | A | -2.1288 | |
| 259 | Q | A | -1.5397 | |
| 260 | V | A | -0.3262 | |
| 261 | Q | A | -1.1352 | |
| 262 | V | A | 0.0491 | |
| 263 | E | A | -0.9489 | |
| 264 | M | A | -0.1914 | |
| 265 | D | A | -1.2922 | |
| 266 | M | A | -0.5415 | |
| 267 | S | A | -1.1613 | |
| 268 | K | A | -2.1465 | |
| 269 | P | A | -1.5721 | |
| 270 | D | A | -1.9294 | |
| 271 | L | A | -0.8364 | |
| 272 | T | A | -0.7505 | |
| 273 | A | A | -1.3263 | |
| 274 | A | A | -1.1349 | |
| 275 | L | A | -1.1727 | |
| 276 | R | A | -2.6666 | |
| 277 | D | A | -2.8132 | |
| 278 | I | A | -1.3638 | |
| 279 | R | A | -2.6680 | |
| 280 | A | A | -2.1445 | |
| 281 | Q | A | -1.5553 | |
| 282 | Y | A | -0.5866 | |
| 283 | E | A | -2.0083 | |
| 284 | T | A | -0.7735 | |
| 285 | I | A | 0.1634 | |
| 286 | A | A | -0.3426 | |
| 287 | A | A | -0.7215 | |
| 288 | K | A | -1.9767 | |
| 289 | N | A | -1.9899 | |
| 290 | I | A | -0.0847 | |
| 291 | S | A | -1.6083 | |
| 292 | E | A | -2.9452 | |
| 293 | A | A | -1.5757 | |
| 294 | E | A | -2.5792 | |
| 295 | E | A | -2.7841 | |
| 296 | W | A | -0.5788 | |
| 297 | Y | A | -0.6486 | |
| 298 | K | A | -2.1974 | |
| 299 | S | A | -1.3866 | |
| 300 | K | A | -1.0619 | |
| 301 | V | A | -0.2243 | |
| 302 | S | A | -1.0338 | |
| 303 | D | A | -1.8892 | |
| 304 | L | A | -0.2678 | |
| 305 | T | A | -1.1500 | |
| 306 | Q | A | -2.5541 | |
| 307 | A | A | -2.0989 | |
| 308 | A | A | -2.2692 | |
| 309 | N | A | -3.5230 | |
| 310 | K | A | -4.0014 | |
| 311 | N | A | -3.7450 | |
| 312 | N | A | -3.7533 | |
| 313 | D | A | -4.2812 | |
| 314 | A | A | -2.9264 | |
| 315 | L | A | -2.3077 | |
| 316 | R | A | -3.8876 | |
| 317 | Q | A | -3.3131 | |
| 318 | A | A | -2.1873 | |
| 319 | K | A | -2.6964 | |
| 320 | Q | A | -2.9325 | |
| 321 | E | A | -2.4307 | |
| 322 | M | A | -1.5421 | |
| 323 | M | A | -1.4469 | |
| 324 | E | A | -2.2665 | |
| 325 | Y | A | -0.7875 | |
| 326 | R | A | -2.0858 | |
| 327 | H | A | -2.0134 | |
| 328 | Q | A | -0.9310 | |
| 329 | I | A | 0.4709 | |
| 330 | Q | A | -1.0495 | |
| 331 | S | A | -0.4122 | |
| 332 | Y | A | 0.6163 | |
| 333 | T | A | 0.1105 | |
| 334 | C | A | -0.3003 | |
| 335 | E | A | -1.0789 | |
| 336 | I | A | -0.5588 | |
| 337 | D | A | -1.9492 | |
| 338 | A | A | -1.2159 | |
| 339 | L | A | -0.7712 | |
| 340 | K | A | -2.6223 | |
| 341 | G | A | -2.1116 | |
| 342 | T | A | -1.4603 | |
| 343 | N | A | -2.4421 | |
| 344 | D | A | -2.6897 | |
| 345 | S | A | -1.6636 | |
| 346 | L | A | -1.0636 | |
| 347 | M | A | -1.4782 | |
| 348 | R | A | -3.1886 | |
| 349 | Q | A | -2.6049 | |
| 350 | M | A | -2.2425 | |
| 351 | R | A | -3.8223 | |
| 352 | E | A | -3.7711 | |
| 353 | L | A | -2.4947 | |
| 354 | E | A | -3.5504 | |
| 355 | D | A | -3.9240 | |
| 356 | R | A | -3.2036 | |
| 357 | F | A | -0.9918 | |
| 358 | A | A | -1.2912 | |
| 359 | S | A | -1.7271 | |
| 360 | E | A | -2.1175 | |
| 361 | A | A | -1.1272 | |
| 362 | S | A | -1.2803 | |
| 363 | G | A | -1.1831 | |
| 364 | Y | A | -0.6031 | |
| 365 | Q | A | -1.7208 | |
| 366 | D | A | -2.7927 | |
| 367 | N | A | -2.0518 | |
| 368 | I | A | -0.5540 | |
| 369 | A | A | -2.0223 | |
| 370 | R | A | -3.2775 | |
| 371 | L | A | -1.8621 | |
| 372 | E | A | -3.1052 | |
| 373 | E | A | -4.0724 | |
| 374 | E | A | -3.2204 | |
| 375 | I | A | -2.4367 | |
| 376 | R | A | -4.0764 | |
| 377 | H | A | -3.1758 | |
| 378 | L | A | -1.5026 | |
| 379 | K | A | -3.0402 | |
| 380 | D | A | -3.1674 | |
| 381 | E | A | -1.9517 | |
| 382 | M | A | -1.0210 | |
| 383 | A | A | -1.3545 | |
| 384 | R | A | -1.9898 | |
| 385 | H | A | -1.5653 | |
| 386 | L | A | -0.1936 | |
| 387 | R | A | -2.1657 | |
| 388 | E | A | -1.7660 | |
| 389 | Y | A | 0.1757 | |
| 390 | Q | A | -1.1532 | |
| 391 | D | A | -1.6266 | |
| 392 | L | A | 0.5945 | |
| 393 | L | A | 0.2860 | |
| 394 | N | A | -0.2644 | |
| 395 | V | A | 1.3927 | |
| 396 | K | A | -0.3076 | |
| 397 | M | A | 0.4968 | |
| 398 | A | A | 0.8946 | |
| 399 | L | A | 0.8252 | |
| 400 | D | A | -0.4002 | |
| 401 | V | A | 0.8823 | |
| 402 | E | A | -0.8052 | |
| 403 | I | A | 0.1260 | |
| 404 | A | A | -0.2656 | |
| 405 | T | A | -0.3272 | |
| 406 | Y | A | 0.1492 | |
| 407 | R | A | -1.8876 | |
| 408 | K | A | -2.3969 | |
| 409 | L | A | -0.3216 | |
| 410 | L | A | -1.6555 | |
| 411 | E | A | -3.2506 | |
| 412 | G | A | -2.4852 | |
| 413 | E | A | -3.4495 | |
| 414 | E | A | -3.2003 | |
| 415 | S | A | -2.2048 | |
| 416 | R | A | -2.0949 | |
| 417 | I | A | -0.1272 | |
| 418 | N | A | -0.7280 | |
| 419 | L | A | 0.8764 | |
| 420 | P | A | 0.8888 | |
| 421 | I | A | 1.8559 | |
| 422 | Q | A | 0.3172 | |
| 423 | T | A | 0.7056 | |
| 424 | F | A | 2.0123 | |
| 425 | S | A | 0.8611 | |
| 426 | A | A | 0.9933 | |
| 427 | L | A | 1.4582 | |
| 428 | N | A | -0.2764 | |
| 429 | F | A | 0.3599 | |
| 430 | R | A | -2.0027 | |
| 431 | E | A | -2.4680 | |
| 432 | T | A | -1.5373 | |
| 433 | S | A | -1.6039 | |
| 434 | P | A | -1.9508 | |
| 435 | E | A | -3.1461 | |
| 436 | Q | A | -3.2055 | |
| 437 | R | A | -3.4628 | |
| 438 | G | A | -2.2974 | |
| 439 | S | A | -1.6095 | |
| 440 | E | A | -1.7242 | |
| 441 | V | A | 0.0393 | |
| 442 | H | A | -0.8804 | |
| 443 | T | A | -1.0712 | |
| 444 | K | A | -2.2440 | |
| 445 | K | A | -2.4563 | |
| 446 | T | A | -1.3659 | |
| 447 | V | A | -0.0813 | |
| 448 | M | A | 0.3147 | |
| 449 | I | A | -0.1053 | |
| 450 | K | A | -1.5569 | |
| 451 | T | A | -1.3385 | |
| 452 | I | A | -0.5558 | |
| 453 | E | A | -1.8296 | |
| 454 | T | A | -2.0204 | |
| 455 | R | A | -3.2532 | |
| 456 | D | A | -3.1322 | |
| 457 | G | A | -2.5517 | |
| 458 | E | A | -2.4862 | |
| 459 | V | A | -0.4770 | |
| 460 | V | A | -0.2085 | |
| 461 | S | A | -0.7993 | |
| 462 | E | A | -1.7798 | |
| 463 | A | A | -1.5425 | |
| 464 | T | A | -1.4036 | |
| 465 | Q | A | -1.6640 | |
| 466 | Q | A | -1.9454 | |
| 467 | Q | A | -2.0253 | |
| 468 | H | A | -2.2304 | |
| 469 | E | A | -1.9210 | |
| 470 | V | A | 0.3604 | |
| 471 | L | A | 0.9984 |
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 | -0.9496 | 5.5265 | View | CSV | PDB |
| 4.5 | -1.1202 | 5.5265 | View | CSV | PDB |
| 5.0 | -1.3493 | 5.5265 | View | CSV | PDB |
| 5.5 | -1.5983 | 5.5265 | View | CSV | PDB |
| 6.0 | -1.8259 | 5.5265 | View | CSV | PDB |
| 6.5 | -1.9989 | 5.5265 | View | CSV | PDB |
| 7.0 | -2.1011 | 5.5265 | View | CSV | PDB |
| 7.5 | -2.1434 | 5.5265 | View | CSV | PDB |
| 8.0 | -2.15 | 5.5265 | View | CSV | PDB |
| 8.5 | -2.1353 | 5.5265 | View | CSV | PDB |
| 9.0 | -2.1011 | 5.5265 | 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