| Chain sequence(s) |
A: ALHRAADWAKSVFSSAALGDPRRTARLVNVAAQLAKYSGKSITISSEGSKAAQEGAYRFIRNPNVSAEAIRKAGAMQTVKLAQEFPELLAIEDTTSLSYRHQVAEELGKLGSIQDKSRGWWVHSVLLLEATTFRTVGLLHQEWWMRPDDPADADEKESGKWLAAAATSRLRMGSMMSNVIAVCDREADIHAYLQDKLAHNERFVVRSKHPRKDVESGLYLYDHLKNQPELGGYQISIPQKGVVDKRGKRKNRPARKASLSLRSGRITLKQGNITLNAVLAEEINPPKGETPLKWLLLTSEPVESLAQALRVIDIYTHRWRIEEFHKAWKTGAGAERQRMEEPDNLERMVSILSFVAVRLLQLRESFTPQSAETVLTPDECQLLGYLDKGKRKRKEKAGSLQWAYMAIARLGGFMDSKRTGIASWGALWEGWEALQSKLDGFLAAKDLMAQGIKIG
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] (00:00:08)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:08)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:08)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:08)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:09)
[INFO] FoldX: Starting FoldX energy minimization (00:00:09)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:48)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/e9b3ba3e3a00bc7/tmp/folded.pdb (00:07:48)
[INFO] Main: Simulation completed successfully. (00:10:47)
|
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 |
|---|---|---|---|---|
| 5 | A | A | 0.2690 | |
| 6 | L | A | 0.7756 | |
| 7 | H | A | -0.9699 | |
| 8 | R | A | -1.4220 | |
| 9 | A | A | -1.4755 | |
| 10 | A | A | -1.8597 | |
| 11 | D | A | -2.5142 | |
| 12 | W | A | -1.7302 | |
| 13 | A | A | 0.0000 | |
| 14 | K | A | -2.4919 | |
| 15 | S | A | -1.3962 | |
| 16 | V | A | -0.9111 | |
| 17 | F | A | 0.0000 | |
| 18 | S | A | -0.8499 | |
| 19 | S | A | -0.5919 | |
| 20 | A | A | 0.0000 | |
| 21 | A | A | -0.5918 | |
| 22 | L | A | 0.0000 | |
| 23 | G | A | -1.1955 | |
| 24 | D | A | -1.4979 | |
| 25 | P | A | -1.6414 | |
| 26 | R | A | -2.4477 | |
| 27 | R | A | -1.9945 | |
| 28 | T | A | -1.5097 | |
| 29 | A | A | -1.6588 | |
| 30 | R | A | -1.8309 | |
| 31 | L | A | 0.0000 | |
| 32 | V | A | -1.4832 | |
| 33 | N | A | -1.3128 | |
| 34 | V | A | 0.0000 | |
| 35 | A | A | 0.0000 | |
| 36 | A | A | -1.3182 | |
| 37 | Q | A | 0.0000 | |
| 38 | L | A | 0.0000 | |
| 39 | A | A | 0.0000 | |
| 40 | K | A | -1.2434 | |
| 41 | Y | A | -0.5058 | |
| 42 | S | A | 0.0000 | |
| 43 | G | A | -0.6317 | |
| 44 | K | A | -0.6752 | |
| 45 | S | A | -0.1302 | |
| 46 | I | A | 0.0000 | |
| 47 | T | A | -0.3451 | |
| 48 | I | A | 0.5249 | |
| 49 | S | A | 0.0000 | |
| 50 | S | A | 0.0000 | |
| 51 | E | A | -1.9031 | |
| 52 | G | A | -1.6205 | |
| 53 | S | A | -1.7985 | |
| 54 | K | A | -2.5748 | |
| 55 | A | A | -1.4090 | |
| 56 | A | A | -1.8382 | |
| 57 | Q | A | -1.8463 | |
| 58 | E | A | -2.2958 | |
| 59 | G | A | 0.0000 | |
| 60 | A | A | 0.0000 | |
| 61 | Y | A | -1.2580 | |
| 62 | R | A | -2.5669 | |
| 63 | F | A | 0.0000 | |
| 64 | I | A | 0.0000 | |
| 65 | R | A | -2.6901 | |
| 66 | N | A | -2.1006 | |
| 67 | P | A | -1.8161 | |
| 68 | N | A | -1.8127 | |
| 69 | V | A | 0.0000 | |
| 70 | S | A | -1.4935 | |
| 71 | A | A | -1.5668 | |
| 72 | E | A | -2.1951 | |
| 73 | A | A | -1.2937 | |
| 74 | I | A | 0.0000 | |
| 75 | R | A | -1.1861 | |
| 76 | K | A | -1.3145 | |
| 77 | A | A | 0.0000 | |
| 78 | G | A | 0.0000 | |
| 79 | A | A | 0.0000 | |
| 80 | M | A | -0.4330 | |
| 81 | Q | A | -0.6184 | |
| 82 | T | A | 0.0000 | |
| 83 | V | A | -1.0453 | |
| 84 | K | A | -2.0526 | |
| 85 | L | A | -1.1788 | |
| 86 | A | A | 0.0000 | |
| 87 | Q | A | -2.4322 | |
| 88 | E | A | -2.4875 | |
| 89 | F | A | -1.1776 | |
| 90 | P | A | -1.0161 | |
| 91 | E | A | -0.8717 | |
| 92 | L | A | 0.0000 | |
| 93 | L | A | 0.0000 | |
| 94 | A | A | 0.0000 | |
| 95 | I | A | 0.0000 | |
| 96 | E | A | 0.0000 | |
| 97 | D | A | -0.5250 | |
| 98 | T | A | -0.4160 | |
| 99 | T | A | -0.3382 | |
| 100 | S | A | 0.0146 | |
| 101 | L | A | 0.0000 | |
| 102 | S | A | -1.0358 | |
| 103 | Y | A | 0.0000 | |
| 104 | R | A | -3.4927 | |
| 105 | H | A | -2.9293 | |
| 106 | Q | A | -3.5010 | |
| 107 | V | A | 0.0000 | |
| 108 | A | A | 0.0000 | |
| 109 | E | A | -3.8776 | |
| 110 | E | A | -3.3139 | |
| 111 | L | A | 0.0000 | |
| 112 | G | A | 0.0000 | |
| 113 | K | A | -1.2529 | |
| 114 | L | A | -0.3874 | |
| 115 | G | A | -0.8310 | |
| 116 | S | A | -0.4743 | |
| 117 | I | A | 0.2208 | |
| 118 | Q | A | -1.3674 | |
| 119 | D | A | -2.1299 | |
| 120 | K | A | -3.3019 | |
| 121 | S | A | -2.3163 | |
| 122 | R | A | -1.9408 | |
| 123 | G | A | 0.0000 | |
| 124 | W | A | 0.0000 | |
| 125 | W | A | 0.0656 | |
| 126 | V | A | 0.0000 | |
| 127 | H | A | 0.0000 | |
| 128 | S | A | 0.0000 | |
| 129 | V | A | 0.0000 | |
| 130 | L | A | 0.0000 | |
| 131 | L | A | 0.0000 | |
| 132 | L | A | 0.0000 | |
| 133 | E | A | 0.0000 | |
| 134 | A | A | 0.0000 | |
| 135 | T | A | -0.1911 | |
| 136 | T | A | -0.1844 | |
| 137 | F | A | -0.3266 | |
| 138 | R | A | -0.6481 | |
| 139 | T | A | 0.0000 | |
| 140 | V | A | 0.0000 | |
| 141 | G | A | 0.0000 | |
| 142 | L | A | 0.0000 | |
| 143 | L | A | 0.0000 | |
| 144 | H | A | 0.0000 | |
| 145 | Q | A | 0.0000 | |
| 146 | E | A | -0.7898 | |
| 147 | W | A | -0.2711 | |
| 148 | W | A | 0.1655 | |
| 149 | M | A | 0.0604 | |
| 150 | R | A | -1.1268 | |
| 151 | P | A | -1.6743 | |
| 152 | D | A | -1.7648 | |
| 153 | D | A | -2.7066 | |
| 154 | P | A | -2.6954 | |
| 155 | A | A | -2.2952 | |
| 156 | D | A | -3.3513 | |
| 157 | A | A | -3.3283 | |
| 158 | D | A | -3.5784 | |
| 159 | E | A | -3.9244 | |
| 160 | K | A | -3.3197 | |
| 161 | E | A | -2.1833 | |
| 162 | S | A | -1.2892 | |
| 163 | G | A | -0.9436 | |
| 164 | K | A | 0.0000 | |
| 165 | W | A | 0.0000 | |
| 166 | L | A | 0.3897 | |
| 167 | A | A | 0.1026 | |
| 168 | A | A | 0.0000 | |
| 169 | A | A | 0.0000 | |
| 170 | A | A | 0.3052 | |
| 171 | T | A | 0.3362 | |
| 172 | S | A | 0.0000 | |
| 173 | R | A | 0.2019 | |
| 174 | L | A | 1.1649 | |
| 175 | R | A | 0.1506 | |
| 176 | M | A | 0.0000 | |
| 177 | G | A | -0.0190 | |
| 178 | S | A | -0.2508 | |
| 179 | M | A | -0.3754 | |
| 180 | M | A | -0.4644 | |
| 181 | S | A | -0.8980 | |
| 182 | N | A | -0.8183 | |
| 183 | V | A | 0.0000 | |
| 184 | I | A | 0.0000 | |
| 185 | A | A | 0.0000 | |
| 186 | V | A | 0.0000 | |
| 187 | C | A | 0.0000 | |
| 188 | D | A | -1.6596 | |
| 189 | R | A | -2.8268 | |
| 190 | E | A | -2.4840 | |
| 191 | A | A | 0.0000 | |
| 192 | D | A | 0.0000 | |
| 193 | I | A | -0.5385 | |
| 194 | H | A | -0.6422 | |
| 195 | A | A | -0.3561 | |
| 196 | Y | A | 0.0000 | |
| 197 | L | A | 0.0000 | |
| 198 | Q | A | -1.1874 | |
| 199 | D | A | -0.7502 | |
| 200 | K | A | 0.0000 | |
| 201 | L | A | -0.6978 | |
| 202 | A | A | -0.7646 | |
| 203 | H | A | -1.4607 | |
| 204 | N | A | -1.7044 | |
| 205 | E | A | 0.0000 | |
| 206 | R | A | -0.8543 | |
| 207 | F | A | 0.0000 | |
| 208 | V | A | 0.0000 | |
| 209 | V | A | 0.0000 | |
| 210 | R | A | -1.5731 | |
| 211 | S | A | 0.0000 | |
| 212 | K | A | -2.9798 | |
| 213 | H | A | -2.1463 | |
| 214 | P | A | -1.0449 | |
| 215 | R | A | -0.9683 | |
| 216 | K | A | -1.0661 | |
| 217 | D | A | 0.0000 | |
| 218 | V | A | -1.1306 | |
| 219 | E | A | -2.1636 | |
| 220 | S | A | -0.7830 | |
| 221 | G | A | -0.6672 | |
| 222 | L | A | 0.2578 | |
| 223 | Y | A | 0.3512 | |
| 224 | L | A | 0.0000 | |
| 225 | Y | A | -0.4335 | |
| 226 | D | A | -1.4955 | |
| 227 | H | A | -1.5535 | |
| 228 | L | A | 0.0000 | |
| 229 | K | A | -2.2514 | |
| 230 | N | A | -2.4791 | |
| 231 | Q | A | -1.9303 | |
| 232 | P | A | -1.7330 | |
| 233 | E | A | -2.2534 | |
| 234 | L | A | -0.9967 | |
| 235 | G | A | -0.6464 | |
| 236 | G | A | -0.5539 | |
| 237 | Y | A | -0.3693 | |
| 238 | Q | A | -1.2765 | |
| 239 | I | A | -0.6241 | |
| 240 | S | A | -1.0641 | |
| 241 | I | A | 0.0000 | |
| 242 | P | A | -1.4002 | |
| 243 | Q | A | -2.0238 | |
| 244 | K | A | -2.2517 | |
| 245 | G | A | -2.2074 | |
| 246 | V | A | -1.5833 | |
| 247 | V | A | -1.6198 | |
| 248 | D | A | -2.5956 | |
| 249 | K | A | -3.0231 | |
| 250 | R | A | -3.5857 | |
| 251 | G | A | -3.1590 | |
| 252 | K | A | -3.7915 | |
| 253 | R | A | -3.7551 | |
| 254 | K | A | -3.6742 | |
| 255 | N | A | -3.0045 | |
| 256 | R | A | -2.3788 | |
| 257 | P | A | -1.6420 | |
| 258 | A | A | -1.3861 | |
| 259 | R | A | -1.3226 | |
| 260 | K | A | -2.0449 | |
| 261 | A | A | 0.0000 | |
| 262 | S | A | -0.7019 | |
| 263 | L | A | 0.0000 | |
| 264 | S | A | -0.7121 | |
| 265 | L | A | 0.0000 | |
| 266 | R | A | -1.5261 | |
| 267 | S | A | -1.5609 | |
| 268 | G | A | -1.7006 | |
| 269 | R | A | -2.4138 | |
| 270 | I | A | 0.0000 | |
| 271 | T | A | 0.0000 | |
| 272 | L | A | 0.0000 | |
| 273 | K | A | -3.0626 | |
| 274 | Q | A | -2.6968 | |
| 275 | G | A | -2.0626 | |
| 276 | N | A | -2.5232 | |
| 277 | I | A | -1.1866 | |
| 278 | T | A | -1.0930 | |
| 279 | L | A | 0.0000 | |
| 280 | N | A | 0.0000 | |
| 281 | A | A | 0.0000 | |
| 282 | V | A | 0.0000 | |
| 283 | L | A | 0.0000 | |
| 284 | A | A | 0.0000 | |
| 285 | E | A | -0.5614 | |
| 286 | E | A | 0.0000 | |
| 287 | I | A | 0.3082 | |
| 288 | N | A | -1.0607 | |
| 289 | P | A | -1.2096 | |
| 290 | P | A | -1.4877 | |
| 291 | K | A | -2.3405 | |
| 292 | G | A | -1.6577 | |
| 293 | E | A | -1.3277 | |
| 294 | T | A | -0.9171 | |
| 295 | P | A | -0.8466 | |
| 296 | L | A | -0.2404 | |
| 297 | K | A | -0.7080 | |
| 298 | W | A | -0.6611 | |
| 299 | L | A | -0.4810 | |
| 300 | L | A | 0.0000 | |
| 301 | L | A | 0.0000 | |
| 302 | T | A | 0.0000 | |
| 303 | S | A | -0.5745 | |
| 304 | E | A | 0.0000 | |
| 305 | P | A | -1.1793 | |
| 306 | V | A | 0.0000 | |
| 307 | E | A | -2.1731 | |
| 308 | S | A | -0.8653 | |
| 309 | L | A | -0.3975 | |
| 310 | A | A | -0.3357 | |
| 311 | Q | A | -1.0756 | |
| 312 | A | A | 0.0000 | |
| 313 | L | A | -0.3451 | |
| 314 | R | A | -1.0909 | |
| 315 | V | A | 0.0000 | |
| 316 | I | A | 0.0000 | |
| 317 | D | A | -1.3878 | |
| 318 | I | A | 0.0000 | |
| 319 | Y | A | 0.0000 | |
| 320 | T | A | -0.4817 | |
| 321 | H | A | -0.4346 | |
| 322 | R | A | 0.0000 | |
| 323 | W | A | -0.0603 | |
| 324 | R | A | -0.5560 | |
| 325 | I | A | 0.0000 | |
| 326 | E | A | -1.6415 | |
| 327 | E | A | -1.4406 | |
| 328 | F | A | 0.0000 | |
| 329 | H | A | 0.0000 | |
| 330 | K | A | -2.0045 | |
| 331 | A | A | 0.0000 | |
| 332 | W | A | 0.0000 | |
| 333 | K | A | -1.2750 | |
| 334 | T | A | -1.0226 | |
| 335 | G | A | -0.9088 | |
| 336 | A | A | 0.0000 | |
| 337 | G | A | 0.0000 | |
| 338 | A | A | 0.0000 | |
| 339 | E | A | -1.8142 | |
| 340 | R | A | -2.2726 | |
| 341 | Q | A | -2.1508 | |
| 342 | R | A | -3.3105 | |
| 343 | M | A | -2.7850 | |
| 344 | E | A | -3.6889 | |
| 345 | E | A | -3.7090 | |
| 346 | P | A | -2.8591 | |
| 347 | D | A | -2.7967 | |
| 348 | N | A | 0.0000 | |
| 349 | L | A | 0.0000 | |
| 350 | E | A | -1.4092 | |
| 351 | R | A | 0.0000 | |
| 352 | M | A | 0.0000 | |
| 353 | V | A | 0.0000 | |
| 354 | S | A | 0.0000 | |
| 355 | I | A | 0.0000 | |
| 356 | L | A | 0.0000 | |
| 357 | S | A | 0.0000 | |
| 358 | F | A | 0.0000 | |
| 359 | V | A | 0.0000 | |
| 360 | A | A | 0.0000 | |
| 361 | V | A | 0.0000 | |
| 362 | R | A | -0.6939 | |
| 363 | L | A | 0.0000 | |
| 364 | L | A | 0.0000 | |
| 365 | Q | A | -0.7632 | |
| 366 | L | A | 0.0000 | |
| 367 | R | A | -0.6413 | |
| 368 | E | A | -0.7472 | |
| 369 | S | A | -0.4856 | |
| 370 | F | A | 0.0000 | |
| 371 | T | A | -0.5035 | |
| 372 | P | A | -0.5902 | |
| 391 | Q | A | -1.8538 | |
| 392 | S | A | -1.6579 | |
| 393 | A | A | 0.0000 | |
| 394 | E | A | -2.1394 | |
| 395 | T | A | -0.9962 | |
| 396 | V | A | -0.3678 | |
| 397 | L | A | 0.0000 | |
| 398 | T | A | -0.6303 | |
| 399 | P | A | -1.1840 | |
| 400 | D | A | -1.0550 | |
| 401 | E | A | 0.0000 | |
| 402 | C | A | -0.9571 | |
| 403 | Q | A | -1.2490 | |
| 404 | L | A | 0.0000 | |
| 405 | L | A | 0.0000 | |
| 406 | G | A | -0.6750 | |
| 407 | Y | A | 0.3987 | |
| 408 | L | A | -0.2100 | |
| 409 | D | A | 0.0000 | |
| 410 | K | A | -1.9699 | |
| 411 | G | A | -2.1194 | |
| 412 | K | A | -2.8279 | |
| 413 | R | A | -3.5824 | |
| 414 | K | A | -3.5624 | |
| 415 | R | A | -3.8959 | |
| 416 | K | A | -3.5781 | |
| 417 | E | A | 0.0000 | |
| 418 | K | A | -3.2123 | |
| 419 | A | A | -1.9389 | |
| 420 | G | A | -1.5437 | |
| 421 | S | A | 0.0000 | |
| 422 | L | A | -1.1932 | |
| 423 | Q | A | -1.4117 | |
| 424 | W | A | 0.0000 | |
| 425 | A | A | 0.0000 | |
| 426 | Y | A | 0.0816 | |
| 427 | M | A | 0.0000 | |
| 428 | A | A | 0.0000 | |
| 429 | I | A | 0.0000 | |
| 430 | A | A | 0.0000 | |
| 431 | R | A | -0.3640 | |
| 432 | L | A | -0.1529 | |
| 433 | G | A | -0.7976 | |
| 434 | G | A | -0.4659 | |
| 435 | F | A | 0.3740 | |
| 436 | M | A | 0.5485 | |
| 437 | D | A | -0.6460 | |
| 438 | S | A | -1.1729 | |
| 439 | K | A | -2.5076 | |
| 440 | R | A | -2.3972 | |
| 441 | T | A | -1.0205 | |
| 442 | G | A | -0.0315 | |
| 443 | I | A | 1.4084 | |
| 444 | A | A | 0.0000 | |
| 445 | S | A | 0.0408 | |
| 446 | W | A | 0.0000 | |
| 447 | G | A | -0.6927 | |
| 448 | A | A | -0.7618 | |
| 449 | L | A | 0.0000 | |
| 450 | W | A | -0.9633 | |
| 451 | E | A | -2.0149 | |
| 452 | G | A | 0.0000 | |
| 453 | W | A | -0.9054 | |
| 454 | E | A | -1.4425 | |
| 455 | A | A | -1.2833 | |
| 456 | L | A | 0.0000 | |
| 457 | Q | A | -1.5320 | |
| 458 | S | A | -1.6709 | |
| 459 | K | A | -1.9367 | |
| 460 | L | A | 0.0000 | |
| 461 | D | A | -2.3564 | |
| 462 | G | A | -1.6805 | |
| 463 | F | A | -1.2097 | |
| 464 | L | A | -1.1145 | |
| 465 | A | A | -1.1345 | |
| 466 | A | A | -0.5072 | |
| 467 | K | A | -1.4326 | |
| 468 | D | A | -1.8489 | |
| 469 | L | A | -0.1450 | |
| 470 | M | A | 0.4054 | |
| 471 | A | A | -0.9063 | |
| 472 | Q | A | -1.3081 | |
| 473 | G | A | -0.2922 | |
| 474 | I | A | 0.6826 | |
| 475 | K | A | -0.0625 | |
| 476 | I | A | 1.3253 | |
| 477 | G | A | 0.1200 |
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 globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.8568 | 1.6313 | View | CSV | PDB |
| 4.5 | -0.9152 | 1.634 | View | CSV | PDB |
| 5.0 | -0.9875 | 1.6426 | View | CSV | PDB |
| 5.5 | -1.0587 | 1.6676 | View | CSV | PDB |
| 6.0 | -1.1115 | 1.733 | View | CSV | PDB |
| 6.5 | -1.132 | 1.8683 | View | CSV | PDB |
| 7.0 | -1.1196 | 2.0776 | View | CSV | PDB |
| 7.5 | -1.0854 | 2.3333 | View | CSV | PDB |
| 8.0 | -1.0397 | 2.6088 | View | CSV | PDB |
| 8.5 | -0.9866 | 2.8909 | View | CSV | PDB |
| 9.0 | -0.9256 | 3.1739 | 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