| Chain sequence(s) |
A: MTAALAVVTTSGLEDGVPRSRGEGTGEVVLERGPGAAYHMFVVMEDLVEKLKLLRYEEEFLRKSNLKAPSRHYFALPTNPGEQFYMFCTLAAWLINKAGRPFEQPQEYDDPNATISNILSELRSFGRTADFPPSKLKSGYGEHVCYVLDCFAEEALKYIGFTWKRPIYPVEELEEESVAEDDAELTLNKVDEEFVEEETDNEENFIDLNVLKAQTYHLDMNETAKQEDILESTTDAAEWSLEVERVLPQLKVTIRTDNKDWRIHVDQMHQHRSGIESALKETKGFLDKLHNEITRTLEKISSREKYINNQLENLVQEYRAAQAQLSEAKERYQQGNGGVTERTRLLSEVMEELEKVKQEMEEKGSSMTDGAPLVKIKQSLTKLKQETVEMDIRIGIVEHTLLQSKLKEKSNMTRNMHATVIPEPATGFY
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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:16:10)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1500bcee3af4668/tmp/folded.pdb (00:16:10)
[INFO] Main: Simulation completed successfully. (00:22:04)
|
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 | 0.0448 | |
| 2 | T | A | 0.3851 | |
| 3 | A | A | 0.6946 | |
| 4 | A | A | 0.0000 | |
| 5 | L | A | 1.2643 | |
| 6 | A | A | 1.5322 | |
| 7 | V | A | 1.8483 | |
| 8 | V | A | 1.5594 | |
| 9 | T | A | -0.4397 | |
| 10 | T | A | -0.8433 | |
| 11 | S | A | -1.0744 | |
| 12 | G | A | -1.1407 | |
| 13 | L | A | -0.3407 | |
| 14 | E | A | -2.1744 | |
| 15 | D | A | -2.1296 | |
| 16 | G | A | -0.8041 | |
| 17 | V | A | 0.0909 | |
| 18 | P | A | -1.0056 | |
| 19 | R | A | -2.5250 | |
| 20 | S | A | -1.8728 | |
| 21 | R | A | -3.0330 | |
| 22 | G | A | -2.2783 | |
| 23 | E | A | -2.1943 | |
| 24 | G | A | -1.4765 | |
| 25 | T | A | -0.2837 | |
| 26 | G | A | -0.4521 | |
| 27 | E | A | -0.8196 | |
| 28 | V | A | 1.5077 | |
| 29 | V | A | 1.3320 | |
| 30 | L | A | 0.0410 | |
| 31 | E | A | -1.8866 | |
| 32 | R | A | -2.5243 | |
| 33 | G | A | -1.5031 | |
| 34 | P | A | -0.9289 | |
| 35 | G | A | -1.0187 | |
| 36 | A | A | 0.0000 | |
| 37 | A | A | 0.2669 | |
| 38 | Y | A | 1.3061 | |
| 39 | H | A | 0.6683 | |
| 40 | M | A | 0.0000 | |
| 41 | F | A | 0.6737 | |
| 42 | V | A | 1.1703 | |
| 43 | V | A | 0.3021 | |
| 44 | M | A | 0.0000 | |
| 45 | E | A | -2.3501 | |
| 46 | D | A | -2.6347 | |
| 47 | L | A | 0.0000 | |
| 48 | V | A | -1.8970 | |
| 49 | E | A | -2.7842 | |
| 50 | K | A | 0.0000 | |
| 51 | L | A | 0.0000 | |
| 52 | K | A | -2.4566 | |
| 53 | L | A | -0.9998 | |
| 54 | L | A | 0.0000 | |
| 55 | R | A | -3.0250 | |
| 56 | Y | A | 0.0000 | |
| 57 | E | A | -2.9738 | |
| 58 | E | A | -3.4277 | |
| 59 | E | A | -2.8707 | |
| 60 | F | A | 0.0000 | |
| 61 | L | A | -2.7831 | |
| 62 | R | A | -3.7209 | |
| 63 | K | A | -3.0824 | |
| 64 | S | A | -2.0589 | |
| 65 | N | A | -2.1862 | |
| 66 | L | A | -1.2491 | |
| 67 | K | A | -1.8770 | |
| 68 | A | A | -1.1332 | |
| 69 | P | A | -0.6110 | |
| 70 | S | A | -0.8959 | |
| 71 | R | A | -1.0359 | |
| 72 | H | A | -0.8374 | |
| 73 | Y | A | -0.4031 | |
| 74 | F | A | 0.0000 | |
| 75 | A | A | 0.0000 | |
| 76 | L | A | -0.0069 | |
| 77 | P | A | -0.3475 | |
| 78 | T | A | -0.5928 | |
| 79 | N | A | -1.1146 | |
| 80 | P | A | -0.8704 | |
| 81 | G | A | -1.0807 | |
| 82 | E | A | -0.8777 | |
| 83 | Q | A | 0.0000 | |
| 84 | F | A | 0.0000 | |
| 85 | Y | A | -0.3526 | |
| 86 | M | A | 0.3461 | |
| 87 | F | A | 0.0000 | |
| 88 | C | A | 0.0000 | |
| 89 | T | A | -0.4815 | |
| 90 | L | A | 0.0000 | |
| 91 | A | A | 0.0000 | |
| 92 | A | A | 0.0000 | |
| 93 | W | A | 0.0000 | |
| 94 | L | A | 0.0000 | |
| 95 | I | A | 0.0000 | |
| 96 | N | A | -1.5522 | |
| 97 | K | A | -0.7135 | |
| 98 | A | A | -0.8384 | |
| 99 | G | A | -0.7829 | |
| 100 | R | A | -1.6172 | |
| 101 | P | A | -1.4406 | |
| 102 | F | A | -1.5035 | |
| 103 | E | A | -2.2406 | |
| 104 | Q | A | -1.5680 | |
| 105 | P | A | -1.8081 | |
| 106 | Q | A | -2.2138 | |
| 107 | E | A | -2.1388 | |
| 108 | Y | A | -0.7809 | |
| 109 | D | A | -2.0751 | |
| 110 | D | A | -2.6105 | |
| 111 | P | A | -2.1498 | |
| 112 | N | A | -2.4666 | |
| 113 | A | A | -1.6057 | |
| 114 | T | A | 0.0000 | |
| 115 | I | A | 0.0000 | |
| 116 | S | A | -0.9091 | |
| 117 | N | A | -1.2816 | |
| 118 | I | A | 0.0000 | |
| 119 | L | A | 0.0000 | |
| 120 | S | A | -1.3174 | |
| 121 | E | A | -1.5489 | |
| 122 | L | A | 0.0000 | |
| 123 | R | A | -2.9620 | |
| 124 | S | A | -1.6815 | |
| 125 | F | A | -1.4382 | |
| 126 | G | A | -1.7977 | |
| 127 | R | A | -2.6367 | |
| 128 | T | A | -1.9496 | |
| 129 | A | A | -1.4600 | |
| 130 | D | A | -2.1353 | |
| 131 | F | A | -1.1315 | |
| 132 | P | A | -1.3366 | |
| 133 | P | A | -1.6008 | |
| 134 | S | A | -1.6028 | |
| 135 | K | A | -2.1166 | |
| 136 | L | A | 0.0000 | |
| 137 | K | A | -1.7840 | |
| 138 | S | A | -1.1830 | |
| 139 | G | A | 0.0000 | |
| 140 | Y | A | -0.3697 | |
| 141 | G | A | -0.0942 | |
| 142 | E | A | -0.2607 | |
| 143 | H | A | -0.8229 | |
| 144 | V | A | 0.0000 | |
| 145 | C | A | 0.0000 | |
| 146 | Y | A | 0.0697 | |
| 147 | V | A | 0.0000 | |
| 148 | L | A | 0.0000 | |
| 149 | D | A | -1.0876 | |
| 150 | C | A | -0.9363 | |
| 151 | F | A | 0.0000 | |
| 152 | A | A | 0.0000 | |
| 153 | E | A | -1.6892 | |
| 154 | E | A | -1.5743 | |
| 155 | A | A | 0.0000 | |
| 156 | L | A | 0.0000 | |
| 157 | K | A | -1.0651 | |
| 158 | Y | A | 0.5681 | |
| 159 | I | A | 1.0372 | |
| 160 | G | A | 0.3590 | |
| 161 | F | A | 0.4312 | |
| 162 | T | A | -0.0982 | |
| 163 | W | A | -0.3564 | |
| 164 | K | A | -1.7692 | |
| 165 | R | A | -1.8789 | |
| 166 | P | A | -0.1599 | |
| 167 | I | A | 2.0104 | |
| 168 | Y | A | 2.0985 | |
| 169 | P | A | 1.0290 | |
| 170 | V | A | 1.0662 | |
| 171 | E | A | -1.5560 | |
| 172 | E | A | -2.2501 | |
| 173 | L | A | -1.1626 | |
| 174 | E | A | -3.1131 | |
| 175 | E | A | -3.2326 | |
| 176 | E | A | -2.5010 | |
| 177 | S | A | -1.1481 | |
| 178 | V | A | 0.2079 | |
| 179 | A | A | -0.9042 | |
| 180 | E | A | -2.8660 | |
| 181 | D | A | -3.6944 | |
| 182 | D | A | -3.3388 | |
| 183 | A | A | -2.0933 | |
| 184 | E | A | -2.8267 | |
| 185 | L | A | -1.8788 | |
| 186 | T | A | -1.5408 | |
| 187 | L | A | -0.9846 | |
| 188 | N | A | -2.6761 | |
| 189 | K | A | -2.7064 | |
| 190 | V | A | -1.5627 | |
| 191 | D | A | -2.6835 | |
| 192 | E | A | -3.3182 | |
| 193 | E | A | -2.9014 | |
| 194 | F | A | -0.9303 | |
| 195 | V | A | -0.9961 | |
| 196 | E | A | -2.9463 | |
| 197 | E | A | -3.3802 | |
| 198 | E | A | -3.6262 | |
| 199 | T | A | -3.7310 | |
| 200 | D | A | -4.5379 | |
| 201 | N | A | -3.5579 | |
| 202 | E | A | -3.5886 | |
| 203 | E | A | -3.7057 | |
| 204 | N | A | -2.2955 | |
| 205 | F | A | 0.4620 | |
| 206 | I | A | 2.3080 | |
| 207 | D | A | 1.4947 | |
| 208 | L | A | 1.7347 | |
| 209 | N | A | -0.0029 | |
| 210 | V | A | 1.6152 | |
| 211 | L | A | 1.2850 | |
| 212 | K | A | -0.6313 | |
| 213 | A | A | -0.1672 | |
| 214 | Q | A | -0.3924 | |
| 215 | T | A | -0.4097 | |
| 216 | Y | A | 0.0173 | |
| 217 | H | A | -1.0940 | |
| 218 | L | A | -0.7985 | |
| 219 | D | A | -2.0401 | |
| 220 | M | A | -1.4017 | |
| 221 | N | A | -2.7473 | |
| 222 | E | A | -3.7158 | |
| 223 | T | A | -2.7894 | |
| 224 | A | A | -2.6891 | |
| 225 | K | A | -3.5982 | |
| 226 | Q | A | -2.7026 | |
| 227 | E | A | -3.2669 | |
| 228 | D | A | -2.8465 | |
| 229 | I | A | 0.0184 | |
| 230 | L | A | -0.0404 | |
| 231 | E | A | -1.7539 | |
| 232 | S | A | -1.1064 | |
| 233 | T | A | -0.8978 | |
| 234 | T | A | -1.2944 | |
| 235 | D | A | -2.0809 | |
| 236 | A | A | -1.0157 | |
| 237 | A | A | -0.9847 | |
| 238 | E | A | -2.0432 | |
| 239 | W | A | -0.8380 | |
| 240 | S | A | -0.9923 | |
| 241 | L | A | -1.0456 | |
| 242 | E | A | -2.2143 | |
| 243 | V | A | -1.1674 | |
| 244 | E | A | -2.5327 | |
| 245 | R | A | -2.4503 | |
| 246 | V | A | -0.9912 | |
| 247 | L | A | -0.3845 | |
| 248 | P | A | -0.7447 | |
| 249 | Q | A | -0.7599 | |
| 250 | L | A | 0.7749 | |
| 251 | K | A | -0.0397 | |
| 252 | V | A | 1.4417 | |
| 253 | T | A | 1.0966 | |
| 254 | I | A | 1.1595 | |
| 255 | R | A | -1.3063 | |
| 256 | T | A | -1.6542 | |
| 257 | D | A | -2.6585 | |
| 258 | N | A | -2.5950 | |
| 259 | K | A | -2.1583 | |
| 260 | D | A | -1.5237 | |
| 261 | W | A | -0.6521 | |
| 262 | R | A | -1.7000 | |
| 263 | I | A | -1.0828 | |
| 264 | H | A | -1.2840 | |
| 265 | V | A | -1.4733 | |
| 266 | D | A | -2.9815 | |
| 267 | Q | A | -2.8282 | |
| 268 | M | A | -2.4311 | |
| 269 | H | A | -3.1497 | |
| 270 | Q | A | -3.6363 | |
| 271 | H | A | -3.3827 | |
| 272 | R | A | -3.7291 | |
| 273 | S | A | -2.6025 | |
| 274 | G | A | -1.8735 | |
| 275 | I | A | -1.7951 | |
| 276 | E | A | -2.6471 | |
| 277 | S | A | -1.9895 | |
| 278 | A | A | -1.4454 | |
| 279 | L | A | -0.7967 | |
| 280 | K | A | -2.6085 | |
| 281 | E | A | -2.4430 | |
| 282 | T | A | -1.6383 | |
| 283 | K | A | -2.4395 | |
| 284 | G | A | -1.6854 | |
| 285 | F | A | -0.2494 | |
| 286 | L | A | -1.4712 | |
| 287 | D | A | -2.8111 | |
| 288 | K | A | -2.6658 | |
| 289 | L | A | -1.6353 | |
| 290 | H | A | -2.3288 | |
| 291 | N | A | -2.7511 | |
| 292 | E | A | -3.0263 | |
| 293 | I | A | -1.3577 | |
| 294 | T | A | -1.6399 | |
| 295 | R | A | -2.6875 | |
| 296 | T | A | -1.3484 | |
| 297 | L | A | -0.3583 | |
| 298 | E | A | -2.6873 | |
| 299 | K | A | -2.8503 | |
| 300 | I | A | -1.2863 | |
| 301 | S | A | -1.9529 | |
| 302 | S | A | -2.4344 | |
| 303 | R | A | -3.1695 | |
| 304 | E | A | -3.6145 | |
| 305 | K | A | -3.1720 | |
| 306 | Y | A | -1.2353 | |
| 307 | I | A | -1.7253 | |
| 308 | N | A | -2.9593 | |
| 309 | N | A | -2.9622 | |
| 310 | Q | A | -1.9051 | |
| 311 | L | A | -1.3183 | |
| 312 | E | A | -2.8547 | |
| 313 | N | A | -2.6210 | |
| 314 | L | A | -1.0936 | |
| 315 | V | A | -1.2353 | |
| 316 | Q | A | -2.6153 | |
| 317 | E | A | -2.4617 | |
| 318 | Y | A | -1.1799 | |
| 319 | R | A | -2.3727 | |
| 320 | A | A | -1.7483 | |
| 321 | A | A | -1.5499 | |
| 322 | Q | A | -2.1127 | |
| 323 | A | A | -1.8653 | |
| 324 | Q | A | -2.1213 | |
| 325 | L | A | -1.5286 | |
| 326 | S | A | -2.2276 | |
| 327 | E | A | -3.3826 | |
| 328 | A | A | -2.7944 | |
| 329 | K | A | -3.6438 | |
| 330 | E | A | -4.5555 | |
| 331 | R | A | -4.0685 | |
| 332 | Y | A | -2.4533 | |
| 333 | Q | A | -3.4067 | |
| 334 | Q | A | -3.1554 | |
| 335 | G | A | -2.1439 | |
| 336 | N | A | -2.2075 | |
| 337 | G | A | -1.7785 | |
| 338 | G | A | -1.2226 | |
| 339 | V | A | -0.2757 | |
| 340 | T | A | -0.9686 | |
| 341 | E | A | -1.7613 | |
| 342 | R | A | -1.8326 | |
| 343 | T | A | -0.7509 | |
| 344 | R | A | -1.1390 | |
| 345 | L | A | -0.1443 | |
| 346 | L | A | 0.3919 | |
| 347 | S | A | -0.8407 | |
| 348 | E | A | -1.9738 | |
| 349 | V | A | -0.3497 | |
| 350 | M | A | -0.8831 | |
| 351 | E | A | -3.2975 | |
| 352 | E | A | -3.4221 | |
| 353 | L | A | -2.3788 | |
| 354 | E | A | -4.1333 | |
| 355 | K | A | -4.3240 | |
| 356 | V | A | -3.0472 | |
| 357 | K | A | -4.4086 | |
| 358 | Q | A | -4.7692 | |
| 359 | E | A | -4.2898 | |
| 360 | M | A | -3.2666 | |
| 361 | E | A | -4.2180 | |
| 362 | E | A | -4.1144 | |
| 363 | K | A | -3.2027 | |
| 364 | G | A | -2.1842 | |
| 365 | S | A | -1.9976 | |
| 366 | S | A | -1.5980 | |
| 367 | M | A | -0.5914 | |
| 368 | T | A | -0.8204 | |
| 369 | D | A | -1.3594 | |
| 370 | G | A | -0.2060 | |
| 371 | A | A | -0.1187 | |
| 372 | P | A | -0.0272 | |
| 373 | L | A | 0.9547 | |
| 374 | V | A | 0.9011 | |
| 375 | K | A | -0.6439 | |
| 376 | I | A | 0.4092 | |
| 377 | K | A | -0.8677 | |
| 378 | Q | A | -1.5310 | |
| 379 | S | A | -0.6804 | |
| 380 | L | A | -0.2334 | |
| 381 | T | A | -1.7480 | |
| 382 | K | A | -2.1662 | |
| 383 | L | A | -1.0168 | |
| 384 | K | A | -2.3256 | |
| 385 | Q | A | -2.9155 | |
| 386 | E | A | -2.7635 | |
| 387 | T | A | -1.9664 | |
| 388 | V | A | -1.3114 | |
| 389 | E | A | -1.7197 | |
| 390 | M | A | -0.6854 | |
| 391 | D | A | -0.6490 | |
| 392 | I | A | 0.7965 | |
| 393 | R | A | 0.1393 | |
| 394 | I | A | 1.6089 | |
| 395 | G | A | 1.0088 | |
| 396 | I | A | 2.3015 | |
| 397 | V | A | 1.9143 | |
| 398 | E | A | -0.0346 | |
| 399 | H | A | -0.3909 | |
| 400 | T | A | 0.5843 | |
| 401 | L | A | 0.5370 | |
| 402 | L | A | 0.0189 | |
| 403 | Q | A | -1.3834 | |
| 404 | S | A | -1.6372 | |
| 405 | K | A | -2.0081 | |
| 406 | L | A | -1.0848 | |
| 407 | K | A | -3.0042 | |
| 408 | E | A | -3.7845 | |
| 409 | K | A | -3.3835 | |
| 410 | S | A | -2.7628 | |
| 411 | N | A | -3.3171 | |
| 412 | M | A | -1.8014 | |
| 413 | T | A | -2.1344 | |
| 414 | R | A | -3.1076 | |
| 415 | N | A | -2.0324 | |
| 416 | M | A | -0.3733 | |
| 417 | H | A | -0.7847 | |
| 418 | A | A | -0.1772 | |
| 419 | T | A | 0.7342 | |
| 420 | V | A | 2.1962 | |
| 421 | I | A | 2.1486 | |
| 422 | P | A | 0.1735 | |
| 423 | E | A | -1.1803 | |
| 424 | P | A | -0.2695 | |
| 425 | A | A | -0.4212 | |
| 426 | T | A | 0.2207 | |
| 427 | G | A | 0.5439 | |
| 428 | F | A | 2.0462 | |
| 429 | Y | A | 2.1010 |
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 | -0.9205 | 5.5611 | View | CSV | PDB |
| 4.5 | -1.0755 | 5.5314 | View | CSV | PDB |
| 5.0 | -1.2802 | 5.4865 | View | CSV | PDB |
| 5.5 | -1.4963 | 5.4336 | View | CSV | PDB |
| 6.0 | -1.6848 | 5.3811 | View | CSV | PDB |
| 6.5 | -1.8137 | 5.3374 | View | CSV | PDB |
| 7.0 | -1.868 | 5.3094 | View | CSV | PDB |
| 7.5 | -1.8611 | 5.2961 | View | CSV | PDB |
| 8.0 | -1.8188 | 5.2909 | View | CSV | PDB |
| 8.5 | -1.7566 | 5.2887 | View | CSV | PDB |
| 9.0 | -1.6786 | 5.2866 | 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