| Chain sequence(s) |
A: MGDGWLPPDCGPHNRSGGGGATAAPTGSRQVSAELLSQQWEAGMSLLMALVVLLIVAGNVLVIAAIGRTQRLQTLTNLFITSLACADLVMGLLVVPFGATLVVRGTWLWGSFLCECWTSLDVLCVTASIETLCVIAIDRYLAITSPFRYQSLMTRARAKVIICTVWAISALVSFLPIMMHWWRDEDPQALKCYQDPGCCDFVTNRAYAIASSIISFYIPLLIMIFVYLRVYREAKEQIRKIDRCEGRFYGSQEQPQPPPLPQHQPILGNGRASKRKTSRVMAMREHKALKTLGIIMGVFTLCWLPFFLVNIVNVFNRDLVPDWLFVFFNWLGYANSAFNPIIYCRSPDFRKAFKRLLCFPRKADRRLHAGGQPAPLPGGFISTLGSPEHSPGGTWSDCNGGTRGGSESSLEERHSKTSRSESKMEREKNILATTRFYCTFLGNGDKAVFCTVLRIVKLFEDATCTCPHTHKLKMKWRFKQHQA
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 (00:12:45)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/370a9febdb8e82c/tmp/folded.pdb (00:12:45)
[INFO] Main: Simulation completed successfully. (00:16:05)
|
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 | 0.1127 | |
| 2 | G | A | -0.9168 | |
| 3 | D | A | -1.4602 | |
| 4 | G | A | -0.4268 | |
| 5 | W | A | 1.1652 | |
| 6 | L | A | 1.4376 | |
| 7 | P | A | 0.3403 | |
| 8 | P | A | -0.5513 | |
| 9 | D | A | -1.5055 | |
| 10 | C | A | -0.6071 | |
| 11 | G | A | -0.9719 | |
| 12 | P | A | -1.3352 | |
| 13 | H | A | -2.1908 | |
| 14 | N | A | -2.8101 | |
| 15 | R | A | -2.9336 | |
| 16 | S | A | -1.7613 | |
| 17 | G | A | -1.3362 | |
| 18 | G | A | -1.0627 | |
| 19 | G | A | -1.0371 | |
| 20 | G | A | -0.7796 | |
| 21 | A | A | -0.3553 | |
| 22 | T | A | -0.1976 | |
| 23 | A | A | -0.0700 | |
| 24 | A | A | -0.3406 | |
| 25 | P | A | -0.9008 | |
| 26 | T | A | -1.1028 | |
| 27 | G | A | -1.2769 | |
| 28 | S | A | -1.2539 | |
| 29 | R | A | -2.3611 | |
| 30 | Q | A | -1.7516 | |
| 31 | V | A | 0.0456 | |
| 32 | S | A | -0.2807 | |
| 33 | A | A | -0.5935 | |
| 34 | E | A | -0.8666 | |
| 35 | L | A | 0.7447 | |
| 36 | L | A | 1.1345 | |
| 37 | S | A | -0.1629 | |
| 38 | Q | A | -1.2270 | |
| 39 | Q | A | -0.8839 | |
| 40 | W | A | 0.2252 | |
| 41 | E | A | -0.8940 | |
| 42 | A | A | -0.2033 | |
| 43 | G | A | 0.1852 | |
| 44 | M | A | 0.7281 | |
| 45 | S | A | 0.7690 | |
| 46 | L | A | 2.2864 | |
| 47 | L | A | 2.2215 | |
| 48 | M | A | 0.0000 | |
| 49 | A | A | 2.1348 | |
| 50 | L | A | 2.9188 | |
| 51 | V | A | 2.2685 | |
| 52 | V | A | 2.5751 | |
| 53 | L | A | 3.0276 | |
| 54 | L | A | 2.8286 | |
| 55 | I | A | 0.0000 | |
| 56 | V | A | 2.1944 | |
| 57 | A | A | 1.5201 | |
| 58 | G | A | 1.7460 | |
| 59 | N | A | 0.0000 | |
| 60 | V | A | 1.8218 | |
| 61 | L | A | 1.2762 | |
| 62 | V | A | 0.0000 | |
| 63 | I | A | 0.7342 | |
| 64 | A | A | 0.0662 | |
| 65 | A | A | 0.0000 | |
| 66 | I | A | 0.0000 | |
| 67 | G | A | -1.7232 | |
| 68 | R | A | -2.7599 | |
| 69 | T | A | -2.7560 | |
| 70 | Q | A | -2.8687 | |
| 71 | R | A | -2.9925 | |
| 72 | L | A | 0.0000 | |
| 73 | Q | A | -2.1389 | |
| 74 | T | A | -1.0172 | |
| 75 | L | A | -0.7267 | |
| 76 | T | A | -0.1463 | |
| 77 | N | A | 0.0000 | |
| 78 | L | A | -0.3613 | |
| 79 | F | A | 0.0000 | |
| 80 | I | A | 0.0000 | |
| 81 | T | A | 0.3386 | |
| 82 | S | A | 0.0000 | |
| 83 | L | A | 0.0000 | |
| 84 | A | A | 0.0000 | |
| 85 | C | A | 0.8099 | |
| 86 | A | A | 0.0000 | |
| 87 | D | A | 0.0000 | |
| 88 | L | A | 1.4226 | |
| 89 | V | A | 1.3284 | |
| 90 | M | A | 0.0000 | |
| 91 | G | A | 0.0000 | |
| 92 | L | A | 2.2222 | |
| 93 | L | A | 1.7432 | |
| 94 | V | A | 0.0000 | |
| 95 | V | A | 0.0000 | |
| 96 | P | A | 0.7772 | |
| 97 | F | A | 1.1680 | |
| 98 | G | A | 0.0000 | |
| 99 | A | A | 0.1692 | |
| 100 | T | A | -0.0669 | |
| 101 | L | A | -0.0936 | |
| 102 | V | A | -0.0064 | |
| 103 | V | A | 0.0000 | |
| 104 | R | A | -1.8704 | |
| 105 | G | A | -0.9431 | |
| 106 | T | A | -0.5290 | |
| 107 | W | A | 0.0000 | |
| 108 | L | A | 1.2673 | |
| 109 | W | A | 1.6367 | |
| 110 | G | A | 0.8038 | |
| 111 | S | A | 0.6213 | |
| 112 | F | A | 2.1426 | |
| 113 | L | A | 1.6934 | |
| 114 | C | A | 0.0000 | |
| 115 | E | A | 0.7736 | |
| 116 | C | A | 0.9914 | |
| 117 | W | A | 0.8962 | |
| 118 | T | A | 0.0000 | |
| 119 | S | A | 0.0000 | |
| 120 | L | A | 0.6767 | |
| 121 | D | A | 0.4241 | |
| 122 | V | A | 0.5330 | |
| 123 | L | A | 0.8987 | |
| 124 | C | A | 0.0000 | |
| 125 | V | A | 0.0000 | |
| 126 | T | A | 0.0000 | |
| 127 | A | A | 0.0000 | |
| 128 | S | A | 0.0000 | |
| 129 | I | A | 0.0000 | |
| 130 | E | A | 0.1371 | |
| 131 | T | A | 0.0000 | |
| 132 | L | A | 0.0000 | |
| 133 | C | A | 0.0000 | |
| 134 | V | A | 0.2571 | |
| 135 | I | A | 0.0000 | |
| 136 | A | A | 0.0000 | |
| 137 | I | A | 0.0000 | |
| 138 | D | A | 0.0000 | |
| 139 | R | A | -0.1973 | |
| 140 | Y | A | 0.0000 | |
| 141 | L | A | 0.0000 | |
| 142 | A | A | 0.0732 | |
| 143 | I | A | -0.1924 | |
| 144 | T | A | -0.0657 | |
| 145 | S | A | 0.3163 | |
| 146 | P | A | 0.4428 | |
| 147 | F | A | 1.3992 | |
| 148 | R | A | 0.3989 | |
| 149 | Y | A | 0.0138 | |
| 150 | Q | A | -0.6815 | |
| 151 | S | A | -0.1960 | |
| 152 | L | A | -0.0087 | |
| 153 | M | A | 0.0000 | |
| 154 | T | A | -1.4501 | |
| 155 | R | A | -2.3102 | |
| 156 | A | A | -1.4263 | |
| 157 | R | A | -1.4847 | |
| 158 | A | A | 0.0000 | |
| 159 | K | A | -1.1837 | |
| 160 | V | A | 0.2948 | |
| 161 | I | A | 0.3342 | |
| 162 | I | A | 0.5851 | |
| 163 | C | A | 1.0840 | |
| 164 | T | A | 0.0000 | |
| 165 | V | A | 0.0000 | |
| 166 | W | A | 1.0242 | |
| 167 | A | A | 1.2173 | |
| 168 | I | A | 1.4770 | |
| 169 | S | A | 0.0000 | |
| 170 | A | A | 1.5558 | |
| 171 | L | A | 2.3416 | |
| 172 | V | A | 1.7719 | |
| 173 | S | A | 0.0000 | |
| 174 | F | A | 1.7021 | |
| 175 | L | A | 1.9825 | |
| 176 | P | A | 1.3173 | |
| 177 | I | A | 0.0000 | |
| 178 | M | A | 1.3926 | |
| 179 | M | A | 1.3718 | |
| 180 | H | A | 0.1794 | |
| 181 | W | A | 0.8683 | |
| 182 | W | A | 0.0000 | |
| 183 | R | A | -1.1259 | |
| 184 | D | A | -1.8109 | |
| 185 | E | A | -2.3864 | |
| 186 | D | A | -1.9580 | |
| 187 | P | A | -1.7182 | |
| 188 | Q | A | -2.0154 | |
| 189 | A | A | 0.0000 | |
| 190 | L | A | -1.8254 | |
| 191 | K | A | -2.5846 | |
| 192 | C | A | -1.9248 | |
| 193 | Y | A | -1.6531 | |
| 194 | Q | A | -2.2556 | |
| 195 | D | A | -2.3053 | |
| 196 | P | A | -0.5663 | |
| 197 | G | A | -0.5514 | |
| 198 | C | A | -1.0309 | |
| 199 | C | A | 0.0000 | |
| 200 | D | A | -1.2406 | |
| 201 | F | A | -0.1585 | |
| 202 | V | A | -0.5336 | |
| 203 | T | A | 0.0000 | |
| 204 | N | A | -1.4201 | |
| 205 | R | A | -1.4124 | |
| 206 | A | A | -0.5230 | |
| 207 | Y | A | -0.0812 | |
| 208 | A | A | 0.0000 | |
| 209 | I | A | 0.7404 | |
| 210 | A | A | 0.9130 | |
| 211 | S | A | 0.0000 | |
| 212 | S | A | 0.0000 | |
| 213 | I | A | 2.4726 | |
| 214 | I | A | 2.6937 | |
| 215 | S | A | 0.0000 | |
| 216 | F | A | 0.0000 | |
| 217 | Y | A | 2.1736 | |
| 218 | I | A | 2.8572 | |
| 219 | P | A | 0.0000 | |
| 220 | L | A | 0.0000 | |
| 221 | L | A | 2.2328 | |
| 222 | I | A | 2.1918 | |
| 223 | M | A | 0.0000 | |
| 224 | I | A | 1.8396 | |
| 225 | F | A | 2.3883 | |
| 226 | V | A | 0.0000 | |
| 227 | Y | A | 0.0000 | |
| 228 | L | A | 0.7260 | |
| 229 | R | A | -0.8706 | |
| 230 | V | A | 0.0000 | |
| 231 | Y | A | -1.5437 | |
| 232 | R | A | -2.9765 | |
| 233 | E | A | -2.8665 | |
| 234 | A | A | 0.0000 | |
| 235 | K | A | -3.4106 | |
| 236 | E | A | -4.3677 | |
| 237 | Q | A | -3.5160 | |
| 238 | I | A | -2.9303 | |
| 239 | R | A | -4.5030 | |
| 240 | K | A | -4.1570 | |
| 241 | I | A | -2.8530 | |
| 242 | D | A | -4.0565 | |
| 243 | R | A | -4.0647 | |
| 244 | C | A | -2.2566 | |
| 245 | E | A | -2.3138 | |
| 246 | G | A | -1.9823 | |
| 247 | R | A | -2.4685 | |
| 248 | F | A | -0.8312 | |
| 249 | Y | A | -0.2982 | |
| 250 | G | A | -1.5502 | |
| 251 | S | A | -1.6980 | |
| 252 | Q | A | -2.5591 | |
| 253 | E | A | -3.1362 | |
| 254 | Q | A | -2.9885 | |
| 255 | P | A | -2.1026 | |
| 256 | Q | A | -2.2283 | |
| 257 | P | A | -1.0209 | |
| 258 | P | A | -0.4881 | |
| 259 | P | A | -0.0701 | |
| 260 | L | A | 0.8534 | |
| 261 | P | A | -0.5030 | |
| 262 | Q | A | -1.8103 | |
| 263 | H | A | -1.8807 | |
| 264 | Q | A | -1.3404 | |
| 265 | P | A | 0.2722 | |
| 266 | I | A | 1.8363 | |
| 267 | L | A | 1.4529 | |
| 268 | G | A | -0.4421 | |
| 269 | N | A | -1.7321 | |
| 270 | G | A | -2.0968 | |
| 271 | R | A | -3.1868 | |
| 272 | A | A | -2.5917 | |
| 273 | S | A | -2.6899 | |
| 274 | K | A | -3.4251 | |
| 275 | R | A | -2.5321 | |
| 276 | K | A | -2.3962 | |
| 277 | T | A | -1.0037 | |
| 278 | S | A | -0.6926 | |
| 279 | R | A | -0.6506 | |
| 280 | V | A | 1.0170 | |
| 281 | M | A | 0.3535 | |
| 282 | A | A | -0.1597 | |
| 283 | M | A | -0.0474 | |
| 284 | R | A | -1.4588 | |
| 285 | E | A | -2.2361 | |
| 286 | H | A | -1.9033 | |
| 287 | K | A | -2.2433 | |
| 288 | A | A | -1.8212 | |
| 289 | L | A | 0.0000 | |
| 290 | K | A | -2.0173 | |
| 291 | T | A | 0.0000 | |
| 292 | L | A | 0.0000 | |
| 293 | G | A | -0.2274 | |
| 294 | I | A | 0.0728 | |
| 295 | I | A | 0.0000 | |
| 296 | M | A | 0.0000 | |
| 297 | G | A | 0.4344 | |
| 298 | V | A | 0.9536 | |
| 299 | F | A | 0.0000 | |
| 300 | T | A | 0.9352 | |
| 301 | L | A | 1.7107 | |
| 302 | C | A | 0.0000 | |
| 303 | W | A | 0.0000 | |
| 304 | L | A | 1.3212 | |
| 305 | P | A | 1.3658 | |
| 306 | F | A | 1.6437 | |
| 307 | F | A | 0.0000 | |
| 308 | L | A | 1.6853 | |
| 309 | V | A | 1.3403 | |
| 310 | N | A | 0.8736 | |
| 311 | I | A | 1.0898 | |
| 312 | V | A | 1.2273 | |
| 313 | N | A | -0.0987 | |
| 314 | V | A | 0.0000 | |
| 315 | F | A | 0.9668 | |
| 316 | N | A | -0.6854 | |
| 317 | R | A | -1.5551 | |
| 318 | D | A | -1.8038 | |
| 319 | L | A | 0.2473 | |
| 320 | V | A | -0.1103 | |
| 321 | P | A | -0.3799 | |
| 322 | D | A | -0.5384 | |
| 323 | W | A | 1.5131 | |
| 324 | L | A | 1.5926 | |
| 325 | F | A | 1.5537 | |
| 326 | V | A | 2.1488 | |
| 327 | F | A | 2.7380 | |
| 328 | F | A | 2.1560 | |
| 329 | N | A | 1.3804 | |
| 330 | W | A | 1.2966 | |
| 331 | L | A | 1.3683 | |
| 332 | G | A | 0.0000 | |
| 333 | Y | A | 0.0000 | |
| 334 | A | A | 0.6446 | |
| 335 | N | A | 0.0000 | |
| 336 | S | A | 0.0000 | |
| 337 | A | A | 1.6058 | |
| 338 | F | A | 1.9324 | |
| 339 | N | A | 0.0000 | |
| 340 | P | A | 0.0000 | |
| 341 | I | A | 2.0980 | |
| 342 | I | A | 0.0000 | |
| 343 | Y | A | 0.0000 | |
| 344 | C | A | -1.0219 | |
| 345 | R | A | -1.7493 | |
| 346 | S | A | -1.9912 | |
| 347 | P | A | -1.9593 | |
| 348 | D | A | -2.3848 | |
| 349 | F | A | 0.0000 | |
| 350 | R | A | -3.5718 | |
| 351 | K | A | -3.7520 | |
| 352 | A | A | 0.0000 | |
| 353 | F | A | 0.0000 | |
| 354 | K | A | -2.7162 | |
| 355 | R | A | -2.6207 | |
| 356 | L | A | -0.1650 | |
| 357 | L | A | 1.3160 | |
| 358 | C | A | 0.6421 | |
| 359 | F | A | 1.0964 | |
| 360 | P | A | -1.2263 | |
| 361 | R | A | -2.8415 | |
| 362 | K | A | -3.6667 | |
| 363 | A | A | -3.0297 | |
| 364 | D | A | -3.7641 | |
| 365 | R | A | -4.0920 | |
| 366 | R | A | -3.2054 | |
| 367 | L | A | -1.0113 | |
| 368 | H | A | -1.8656 | |
| 369 | A | A | -1.7039 | |
| 370 | G | A | -1.4620 | |
| 371 | G | A | -1.3014 | |
| 372 | Q | A | -1.6723 | |
| 373 | P | A | -0.8558 | |
| 374 | A | A | -0.1510 | |
| 375 | P | A | 0.2785 | |
| 376 | L | A | 1.1372 | |
| 377 | P | A | 0.1389 | |
| 378 | G | A | -0.0273 | |
| 379 | G | A | 0.8545 | |
| 380 | F | A | 2.4905 | |
| 381 | I | A | 2.8659 | |
| 382 | S | A | 1.6522 | |
| 383 | T | A | 1.1355 | |
| 384 | L | A | 1.3868 | |
| 385 | G | A | 0.1058 | |
| 386 | S | A | -0.6014 | |
| 387 | P | A | -1.3685 | |
| 388 | E | A | -2.5767 | |
| 389 | H | A | -2.1546 | |
| 390 | S | A | -1.2798 | |
| 391 | P | A | -1.0575 | |
| 392 | G | A | -0.8698 | |
| 393 | G | A | -0.5234 | |
| 394 | T | A | 0.1635 | |
| 395 | W | A | 0.6172 | |
| 396 | S | A | -0.3549 | |
| 397 | D | A | -1.5867 | |
| 398 | C | A | -0.8990 | |
| 399 | N | A | -1.6269 | |
| 400 | G | A | -1.1645 | |
| 401 | G | A | -1.3289 | |
| 402 | T | A | -1.3692 | |
| 403 | R | A | -2.2929 | |
| 404 | G | A | -1.8585 | |
| 405 | G | A | -1.6931 | |
| 406 | S | A | -1.3230 | |
| 407 | E | A | -2.4676 | |
| 408 | S | A | -1.9727 | |
| 409 | S | A | -1.7962 | |
| 410 | L | A | -1.6980 | |
| 411 | E | A | -3.7576 | |
| 412 | E | A | -4.2282 | |
| 413 | R | A | -4.0389 | |
| 414 | H | A | -3.6634 | |
| 415 | S | A | -3.4658 | |
| 416 | K | A | -4.3377 | |
| 417 | T | A | -3.3288 | |
| 418 | S | A | -3.0511 | |
| 419 | R | A | -3.7002 | |
| 420 | S | A | -3.3541 | |
| 421 | E | A | -4.1399 | |
| 422 | S | A | -3.8775 | |
| 423 | K | A | -4.6361 | |
| 424 | M | A | -3.7667 | |
| 425 | E | A | -4.7265 | |
| 426 | R | A | -4.7861 | |
| 427 | E | A | -4.2675 | |
| 428 | K | A | -3.6984 | |
| 429 | N | A | -2.9145 | |
| 430 | I | A | -1.1909 | |
| 431 | L | A | -0.7975 | |
| 432 | A | A | -0.5868 | |
| 433 | T | A | 0.2457 | |
| 434 | T | A | 0.0252 | |
| 435 | R | A | -0.2653 | |
| 436 | F | A | 1.8426 | |
| 437 | Y | A | 1.3449 | |
| 438 | C | A | 0.7110 | |
| 439 | T | A | 1.2423 | |
| 440 | F | A | 2.0102 | |
| 441 | L | A | 0.5547 | |
| 442 | G | A | -0.9460 | |
| 443 | N | A | -1.8522 | |
| 444 | G | A | -1.7013 | |
| 445 | D | A | -1.7257 | |
| 446 | K | A | -1.1656 | |
| 447 | A | A | -0.6692 | |
| 448 | V | A | -0.3490 | |
| 449 | F | A | -0.0096 | |
| 450 | C | A | 0.3289 | |
| 451 | T | A | -0.2002 | |
| 452 | V | A | 0.0000 | |
| 453 | L | A | 0.2863 | |
| 454 | R | A | -1.1088 | |
| 455 | I | A | -0.1238 | |
| 456 | V | A | -0.3239 | |
| 457 | K | A | -1.6949 | |
| 458 | L | A | -0.1047 | |
| 459 | F | A | -0.0843 | |
| 460 | E | A | -1.7435 | |
| 461 | D | A | -1.7951 | |
| 462 | A | A | -0.6109 | |
| 463 | T | A | -0.0339 | |
| 464 | C | A | 0.0067 | |
| 465 | T | A | 0.0154 | |
| 466 | C | A | 0.3788 | |
| 467 | P | A | -0.5050 | |
| 468 | H | A | -1.4977 | |
| 469 | T | A | -1.2725 | |
| 470 | H | A | -1.9309 | |
| 471 | K | A | -2.0465 | |
| 472 | L | A | -0.3989 | |
| 473 | K | A | -1.4185 | |
| 474 | M | A | -0.6385 | |
| 475 | K | A | -1.1307 | |
| 476 | W | A | -0.3112 | |
| 477 | R | A | -1.1188 | |
| 478 | F | A | -0.2619 | |
| 479 | K | A | -1.9345 | |
| 480 | Q | A | -2.4839 | |
| 481 | H | A | -2.3073 | |
| 482 | Q | A | -2.1152 | |
| 483 | A | A | -0.7500 |
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 | -0.2492 | 6.1338 | View | CSV | PDB |
| 4.5 | -0.3024 | 6.0745 | View | CSV | PDB |
| 5.0 | -0.3652 | 6.011 | View | CSV | PDB |
| 5.5 | -0.4223 | 5.946 | View | CSV | PDB |
| 6.0 | -0.4585 | 5.8807 | View | CSV | PDB |
| 6.5 | -0.4665 | 5.8154 | View | CSV | PDB |
| 7.0 | -0.451 | 5.7507 | View | CSV | PDB |
| 7.5 | -0.422 | 5.6878 | View | CSV | PDB |
| 8.0 | -0.386 | 5.6303 | View | CSV | PDB |
| 8.5 | -0.3443 | 5.5846 | View | CSV | PDB |
| 9.0 | -0.2957 | 5.5565 | View | CSV | PDB |