| Chain sequence(s) |
A: MRLNSSAPGTPGTPAADPFQRAQAGLEEALLAPGFGNASGNASERVLAAPSSELDVNTDIYSKVLVTAVYLALFVVGTVGNTVTAFTLARKKSLQSLQSTVHYHLGSLALSDLLTLLLAMPVELYNFIWVHHPWAFGDAGCRGYYFLRDACTYATALNVASLSVERYLAICHPFKAKTLMSRSRTKKFISAIWLASALLAVPMLFTMGEQNRSADGQHAGGLVCTPTIHTATVKVVIQVNTFMSFIFPMVVISVLNTIIANKLTVMVRQAAEQGQVCTVGGEHSTFSMAIEPGRVQALRHGVRVLRAVVIAFVVCWLPYHVRRLMFCYISDEQWTPFLYDFYHYFYMVTNALFYVSSTINPILYNLVSANFRHIFLATLACLCPVWRRRRKRPAFSRKADSVSSNHTLSSNATRETLY
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 (00:06:15)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/feab3b00e481ce6/tmp/folded.pdb (00:06:15)
[INFO] Main: Simulation completed successfully. (00:09:13)
|
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 | 0.5107 | |
| 2 | R | A | -0.8154 | |
| 3 | L | A | 0.0918 | |
| 4 | N | A | -1.0429 | |
| 5 | S | A | -0.5519 | |
| 6 | S | A | -0.6361 | |
| 7 | A | A | -0.3340 | |
| 8 | P | A | -0.5437 | |
| 9 | G | A | -0.7550 | |
| 10 | T | A | -0.6068 | |
| 11 | P | A | -0.7021 | |
| 12 | G | A | -0.7659 | |
| 13 | T | A | -0.4682 | |
| 14 | P | A | -0.6268 | |
| 15 | A | A | -0.5472 | |
| 16 | A | A | -1.1653 | |
| 17 | D | A | -1.9597 | |
| 18 | P | A | -1.9170 | |
| 19 | F | A | -1.2885 | |
| 20 | Q | A | -2.3836 | |
| 21 | R | A | -2.6173 | |
| 22 | A | A | -2.0897 | |
| 23 | Q | A | -2.0666 | |
| 24 | A | A | -2.0509 | |
| 25 | G | A | -1.5746 | |
| 26 | L | A | -0.0772 | |
| 27 | E | A | -1.3701 | |
| 28 | E | A | -1.4282 | |
| 29 | A | A | 0.1384 | |
| 30 | L | A | 1.3676 | |
| 31 | L | A | 1.2987 | |
| 32 | A | A | 0.5928 | |
| 33 | P | A | 0.6547 | |
| 34 | G | A | 0.5238 | |
| 35 | F | A | 1.1554 | |
| 36 | G | A | -0.2986 | |
| 37 | N | A | -1.1961 | |
| 38 | A | A | -0.8794 | |
| 39 | S | A | -1.0808 | |
| 40 | G | A | -1.5369 | |
| 41 | N | A | -2.2290 | |
| 42 | A | A | -1.7391 | |
| 43 | S | A | -1.7508 | |
| 44 | E | A | -2.3514 | |
| 45 | R | A | -1.5893 | |
| 46 | V | A | 1.0094 | |
| 47 | L | A | 1.6128 | |
| 48 | A | A | 0.6804 | |
| 49 | A | A | 0.1962 | |
| 50 | P | A | -0.9007 | |
| 51 | S | A | 0.0000 | |
| 52 | S | A | -1.3165 | |
| 53 | E | A | -2.3664 | |
| 54 | L | A | -1.8484 | |
| 55 | D | A | -2.5298 | |
| 56 | V | A | -1.5258 | |
| 57 | N | A | -1.6968 | |
| 58 | T | A | 0.0000 | |
| 59 | D | A | 0.2136 | |
| 60 | I | A | 2.1547 | |
| 61 | Y | A | 2.6072 | |
| 62 | S | A | 1.7859 | |
| 63 | K | A | 2.0063 | |
| 64 | V | A | 3.0145 | |
| 65 | L | A | 3.0413 | |
| 66 | V | A | 0.0000 | |
| 67 | T | A | 1.8269 | |
| 68 | A | A | 1.6966 | |
| 69 | V | A | 1.8361 | |
| 70 | Y | A | 0.0000 | |
| 71 | L | A | 2.1458 | |
| 72 | A | A | 1.8299 | |
| 73 | L | A | 1.9922 | |
| 74 | F | A | 2.4919 | |
| 75 | V | A | 2.9783 | |
| 76 | V | A | 2.5300 | |
| 77 | G | A | 0.0000 | |
| 78 | T | A | 1.8811 | |
| 79 | V | A | 1.9992 | |
| 80 | G | A | 0.0000 | |
| 81 | N | A | 0.0000 | |
| 82 | T | A | 0.6689 | |
| 83 | V | A | 0.0000 | |
| 84 | T | A | 0.0000 | |
| 85 | A | A | 0.3831 | |
| 86 | F | A | 0.0546 | |
| 87 | T | A | 0.0000 | |
| 88 | L | A | 0.0000 | |
| 89 | A | A | -1.1093 | |
| 90 | R | A | -2.5092 | |
| 91 | K | A | -2.4390 | |
| 92 | K | A | -2.7143 | |
| 93 | S | A | -1.3778 | |
| 94 | L | A | -0.8944 | |
| 95 | Q | A | -0.9375 | |
| 96 | S | A | -0.0482 | |
| 97 | L | A | 1.2777 | |
| 98 | Q | A | 0.3001 | |
| 99 | S | A | 0.0000 | |
| 100 | T | A | -0.6628 | |
| 101 | V | A | 0.2652 | |
| 102 | H | A | 0.1522 | |
| 103 | Y | A | -0.1515 | |
| 104 | H | A | 0.0000 | |
| 105 | L | A | 0.0000 | |
| 106 | G | A | 0.3827 | |
| 107 | S | A | 0.0000 | |
| 108 | L | A | 0.0000 | |
| 109 | A | A | 0.0000 | |
| 110 | L | A | 0.9797 | |
| 111 | S | A | 0.0000 | |
| 112 | D | A | 0.0000 | |
| 113 | L | A | 1.2905 | |
| 114 | L | A | 1.4041 | |
| 115 | T | A | 0.0000 | |
| 116 | L | A | 0.0000 | |
| 117 | L | A | 1.7773 | |
| 118 | L | A | 1.4665 | |
| 119 | A | A | 0.0000 | |
| 120 | M | A | 0.0000 | |
| 121 | P | A | 0.8254 | |
| 122 | V | A | 0.9909 | |
| 123 | E | A | 0.0000 | |
| 124 | L | A | 0.9627 | |
| 125 | Y | A | 1.3105 | |
| 126 | N | A | 0.0000 | |
| 127 | F | A | 0.8066 | |
| 128 | I | A | 0.0000 | |
| 129 | W | A | 1.5297 | |
| 130 | V | A | 0.8328 | |
| 131 | H | A | 0.0287 | |
| 132 | H | A | -0.3513 | |
| 133 | P | A | -0.0928 | |
| 134 | W | A | 0.0000 | |
| 135 | A | A | 0.6096 | |
| 136 | F | A | 0.8036 | |
| 137 | G | A | -0.1865 | |
| 138 | D | A | -0.9273 | |
| 139 | A | A | -0.4374 | |
| 140 | G | A | -0.1453 | |
| 141 | C | A | 0.0000 | |
| 142 | R | A | 0.0671 | |
| 143 | G | A | 0.0409 | |
| 144 | Y | A | 0.0000 | |
| 145 | Y | A | 0.4766 | |
| 146 | F | A | 1.2316 | |
| 147 | L | A | 0.9969 | |
| 148 | R | A | 0.0000 | |
| 149 | D | A | 0.0000 | |
| 150 | A | A | 1.0439 | |
| 151 | C | A | 0.0000 | |
| 152 | T | A | 0.0000 | |
| 153 | Y | A | 0.0000 | |
| 154 | A | A | 0.0000 | |
| 155 | T | A | 0.0000 | |
| 156 | A | A | 0.0000 | |
| 157 | L | A | 0.4537 | |
| 158 | N | A | 0.0000 | |
| 159 | V | A | 0.4072 | |
| 160 | A | A | 0.0000 | |
| 161 | S | A | 0.0000 | |
| 162 | L | A | 0.0000 | |
| 163 | S | A | 0.0000 | |
| 164 | V | A | 0.9308 | |
| 165 | E | A | 0.0000 | |
| 166 | R | A | 0.0000 | |
| 167 | Y | A | 0.8017 | |
| 168 | L | A | 0.6411 | |
| 169 | A | A | 0.3079 | |
| 170 | I | A | 0.6139 | |
| 171 | C | A | 0.3946 | |
| 172 | H | A | 0.1217 | |
| 173 | P | A | 0.3417 | |
| 174 | F | A | 1.0949 | |
| 175 | K | A | -0.1074 | |
| 176 | A | A | -0.1309 | |
| 177 | K | A | -1.0569 | |
| 178 | T | A | -0.2288 | |
| 179 | L | A | 0.2652 | |
| 180 | M | A | -0.7914 | |
| 181 | S | A | -1.9607 | |
| 182 | R | A | -2.7717 | |
| 183 | S | A | -2.7058 | |
| 184 | R | A | -3.0395 | |
| 185 | T | A | 0.0000 | |
| 186 | K | A | -3.0987 | |
| 187 | K | A | -2.8338 | |
| 188 | F | A | -0.5646 | |
| 189 | I | A | -0.2763 | |
| 190 | S | A | -0.4393 | |
| 191 | A | A | 0.3999 | |
| 192 | I | A | 0.0000 | |
| 193 | W | A | 1.4240 | |
| 194 | L | A | 2.2521 | |
| 195 | A | A | 1.5034 | |
| 196 | S | A | 0.0000 | |
| 197 | A | A | 1.7334 | |
| 198 | L | A | 2.3527 | |
| 199 | L | A | 1.7034 | |
| 200 | A | A | 0.0000 | |
| 201 | V | A | 1.6847 | |
| 202 | P | A | 1.2908 | |
| 203 | M | A | 0.0000 | |
| 204 | L | A | 1.4723 | |
| 205 | F | A | 2.2537 | |
| 206 | T | A | 0.0000 | |
| 207 | M | A | 0.0000 | |
| 208 | G | A | 0.0000 | |
| 209 | E | A | -0.9363 | |
| 210 | Q | A | -1.0068 | |
| 211 | N | A | -1.4857 | |
| 212 | R | A | -1.5301 | |
| 213 | S | A | 0.0000 | |
| 214 | A | A | -1.6430 | |
| 215 | D | A | -2.5084 | |
| 216 | G | A | -2.0257 | |
| 217 | Q | A | -2.1948 | |
| 218 | H | A | -1.5956 | |
| 219 | A | A | -0.5908 | |
| 220 | G | A | -0.4955 | |
| 221 | G | A | 0.0000 | |
| 222 | L | A | -0.6663 | |
| 223 | V | A | 0.0000 | |
| 224 | C | A | -0.3666 | |
| 225 | T | A | 0.0000 | |
| 226 | P | A | 0.1134 | |
| 227 | T | A | 0.2020 | |
| 228 | I | A | 0.4121 | |
| 229 | H | A | -0.8504 | |
| 230 | T | A | -0.2013 | |
| 231 | A | A | 0.1041 | |
| 232 | T | A | 0.1419 | |
| 233 | V | A | 0.0000 | |
| 234 | K | A | 0.4636 | |
| 235 | V | A | 1.6470 | |
| 236 | V | A | 1.2602 | |
| 237 | I | A | 0.0000 | |
| 238 | Q | A | 1.1025 | |
| 239 | V | A | 2.2284 | |
| 240 | N | A | 0.0000 | |
| 241 | T | A | 0.0000 | |
| 242 | F | A | 2.6588 | |
| 243 | M | A | 1.8273 | |
| 244 | S | A | 0.0000 | |
| 245 | F | A | 0.0000 | |
| 246 | I | A | 2.7053 | |
| 247 | F | A | 2.4428 | |
| 248 | P | A | 0.0000 | |
| 249 | M | A | 2.4846 | |
| 250 | V | A | 2.8170 | |
| 251 | V | A | 2.0537 | |
| 252 | I | A | 0.0000 | |
| 253 | S | A | 1.6822 | |
| 254 | V | A | 2.0824 | |
| 255 | L | A | 1.5486 | |
| 256 | N | A | 0.0000 | |
| 257 | T | A | 0.3724 | |
| 258 | I | A | 0.7801 | |
| 259 | I | A | 0.0000 | |
| 260 | A | A | 0.0000 | |
| 261 | N | A | -0.7114 | |
| 262 | K | A | -0.2491 | |
| 263 | L | A | 0.0000 | |
| 264 | T | A | -0.3487 | |
| 265 | V | A | 0.4330 | |
| 266 | M | A | -0.1920 | |
| 267 | V | A | 0.0000 | |
| 268 | R | A | -2.1855 | |
| 269 | Q | A | -2.2904 | |
| 270 | A | A | 0.0000 | |
| 271 | A | A | -1.9542 | |
| 272 | E | A | -3.0697 | |
| 273 | Q | A | -1.8788 | |
| 274 | G | A | -1.4884 | |
| 275 | Q | A | -0.8858 | |
| 276 | V | A | 1.1030 | |
| 277 | C | A | 0.9753 | |
| 278 | T | A | 0.9518 | |
| 279 | V | A | 1.8548 | |
| 280 | G | A | 0.0895 | |
| 281 | G | A | -1.4224 | |
| 282 | E | A | -2.6743 | |
| 283 | H | A | -1.9551 | |
| 284 | S | A | -0.6599 | |
| 285 | T | A | 0.3830 | |
| 286 | F | A | 1.8889 | |
| 287 | S | A | 1.3104 | |
| 288 | M | A | 1.0694 | |
| 289 | A | A | 0.2391 | |
| 290 | I | A | -0.6268 | |
| 291 | E | A | -1.9549 | |
| 292 | P | A | -1.4802 | |
| 293 | G | A | -1.6005 | |
| 294 | R | A | -1.9044 | |
| 295 | V | A | -1.5800 | |
| 296 | Q | A | -1.9851 | |
| 297 | A | A | 0.0000 | |
| 298 | L | A | 0.0000 | |
| 299 | R | A | -1.7953 | |
| 300 | H | A | -1.3589 | |
| 301 | G | A | 0.0000 | |
| 302 | V | A | -1.4947 | |
| 303 | R | A | -2.2328 | |
| 304 | V | A | -0.4280 | |
| 305 | L | A | 0.0000 | |
| 306 | R | A | -0.7956 | |
| 307 | A | A | 0.1253 | |
| 308 | V | A | 0.6231 | |
| 309 | V | A | 1.6983 | |
| 310 | I | A | 2.5173 | |
| 311 | A | A | 1.8215 | |
| 312 | F | A | 0.0000 | |
| 313 | V | A | 2.2113 | |
| 314 | V | A | 2.4704 | |
| 315 | C | A | 0.0000 | |
| 316 | W | A | 0.0000 | |
| 317 | L | A | 1.6060 | |
| 318 | P | A | 1.4093 | |
| 319 | Y | A | 0.0000 | |
| 320 | H | A | 0.0000 | |
| 321 | V | A | 1.4169 | |
| 322 | R | A | 0.0000 | |
| 323 | R | A | 0.0000 | |
| 324 | L | A | 1.1401 | |
| 325 | M | A | 1.4771 | |
| 326 | F | A | 1.4252 | |
| 327 | C | A | 0.0000 | |
| 328 | Y | A | 1.3146 | |
| 329 | I | A | 0.2678 | |
| 330 | S | A | -1.2793 | |
| 331 | D | A | -2.5600 | |
| 332 | E | A | -3.0634 | |
| 333 | Q | A | -2.3282 | |
| 334 | W | A | -0.8152 | |
| 335 | T | A | 0.0283 | |
| 336 | P | A | 0.9236 | |
| 337 | F | A | 2.2298 | |
| 338 | L | A | 1.6230 | |
| 339 | Y | A | 1.6307 | |
| 340 | D | A | 0.6367 | |
| 341 | F | A | 1.6584 | |
| 342 | Y | A | 1.5147 | |
| 343 | H | A | 0.6814 | |
| 344 | Y | A | 1.1800 | |
| 345 | F | A | 1.4877 | |
| 346 | Y | A | 1.0785 | |
| 347 | M | A | 0.0000 | |
| 348 | V | A | 2.1333 | |
| 349 | T | A | 0.0000 | |
| 350 | N | A | 0.0000 | |
| 351 | A | A | 1.1658 | |
| 352 | L | A | 1.3708 | |
| 353 | F | A | 0.0000 | |
| 354 | Y | A | 0.0000 | |
| 355 | V | A | 1.1344 | |
| 356 | S | A | 0.6872 | |
| 357 | S | A | 0.0000 | |
| 358 | T | A | 0.0000 | |
| 359 | I | A | 0.9663 | |
| 360 | N | A | 0.4620 | |
| 361 | P | A | 0.0000 | |
| 362 | I | A | 1.3809 | |
| 363 | L | A | 1.3284 | |
| 364 | Y | A | 0.7652 | |
| 365 | N | A | 0.5461 | |
| 366 | L | A | 1.6903 | |
| 367 | V | A | 0.5987 | |
| 368 | S | A | 0.0000 | |
| 369 | A | A | -0.6691 | |
| 370 | N | A | -1.5863 | |
| 371 | F | A | 0.0000 | |
| 372 | R | A | -0.9095 | |
| 373 | H | A | -1.2486 | |
| 374 | I | A | -0.5143 | |
| 375 | F | A | 0.0000 | |
| 376 | L | A | 1.0449 | |
| 377 | A | A | 0.7055 | |
| 378 | T | A | 0.0000 | |
| 379 | L | A | 1.5111 | |
| 380 | A | A | 1.1570 | |
| 381 | C | A | 1.4068 | |
| 382 | L | A | 1.6414 | |
| 383 | C | A | 1.0429 | |
| 384 | P | A | 0.2359 | |
| 385 | V | A | 0.5853 | |
| 386 | W | A | -0.8542 | |
| 387 | R | A | -3.0625 | |
| 388 | R | A | -4.1327 | |
| 389 | R | A | -4.4722 | |
| 390 | R | A | -4.8615 | |
| 391 | K | A | -4.9154 | |
| 392 | R | A | -3.6600 | |
| 393 | P | A | -1.3175 | |
| 394 | A | A | -0.0905 | |
| 395 | F | A | 0.9396 | |
| 396 | S | A | -0.5620 | |
| 397 | R | A | -2.4798 | |
| 398 | K | A | -2.8970 | |
| 399 | A | A | -1.9310 | |
| 400 | D | A | -2.0597 | |
| 401 | S | A | -0.4406 | |
| 402 | V | A | 1.0853 | |
| 403 | S | A | 0.2199 | |
| 404 | S | A | -0.7753 | |
| 405 | N | A | -1.7717 | |
| 406 | H | A | -1.3128 | |
| 407 | T | A | -0.3624 | |
| 408 | L | A | 0.7174 | |
| 409 | S | A | -0.0521 | |
| 410 | S | A | -0.8257 | |
| 411 | N | A | -1.5766 | |
| 412 | A | A | -0.6643 | |
| 413 | T | A | -1.1221 | |
| 414 | R | A | -1.7242 | |
| 415 | E | A | -1.0781 | |
| 416 | T | A | -0.3006 | |
| 417 | L | A | -0.2760 | |
| 418 | Y | A | 0.0219 |
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 | 0.1589 | 6.2064 | View | CSV | PDB |
| 4.5 | 0.1274 | 6.1482 | View | CSV | PDB |
| 5.0 | 0.0906 | 6.08 | View | CSV | PDB |
| 5.5 | 0.0569 | 6.0077 | View | CSV | PDB |
| 6.0 | 0.0331 | 5.9341 | View | CSV | PDB |
| 6.5 | 0.0221 | 5.8601 | View | CSV | PDB |
| 7.0 | 0.0226 | 5.7863 | View | CSV | PDB |
| 7.5 | 0.0314 | 5.7132 | View | CSV | PDB |
| 8.0 | 0.0453 | 5.6425 | View | CSV | PDB |
| 8.5 | 0.0632 | 5.5785 | View | CSV | PDB |
| 9.0 | 0.0852 | 5.5282 | 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