| Chain sequence(s) |
A: MHHHHHHFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTGGGGSDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIGGGGSEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFN
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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:52)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/7371a126553ab43/tmp/folded.pdb (00:07:52)
[INFO] Main: Simulation completed successfully. (00:14:40)
|
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 | 0.1741 | |
| 2 | H | A | -1.3510 | |
| 3 | H | A | -2.0948 | |
| 4 | H | A | -2.5180 | |
| 5 | H | A | -2.6301 | |
| 6 | H | A | -2.5691 | |
| 7 | H | A | -2.2419 | |
| 8 | F | A | -1.7265 | |
| 9 | D | A | -2.5344 | |
| 10 | A | A | 0.0000 | |
| 11 | S | A | -2.1479 | |
| 12 | N | A | -2.4245 | |
| 13 | F | A | 0.0000 | |
| 14 | K | A | -2.1676 | |
| 15 | D | A | -1.1915 | |
| 16 | F | A | -0.3988 | |
| 17 | S | A | -0.5726 | |
| 18 | S | A | -1.1683 | |
| 19 | I | A | 0.0000 | |
| 20 | A | A | -0.3515 | |
| 21 | S | A | -0.6844 | |
| 22 | A | A | -0.9082 | |
| 23 | S | A | -0.4988 | |
| 24 | S | A | 0.0000 | |
| 25 | S | A | -0.0386 | |
| 26 | W | A | 0.0000 | |
| 27 | Q | A | -1.1669 | |
| 28 | N | A | 0.0000 | |
| 29 | Q | A | -1.8694 | |
| 30 | S | A | -1.5152 | |
| 31 | G | A | -1.4569 | |
| 32 | S | A | 0.0000 | |
| 33 | T | A | -0.8244 | |
| 34 | M | A | 0.0000 | |
| 35 | I | A | 0.2508 | |
| 36 | I | A | 0.0000 | |
| 37 | Q | A | -1.2070 | |
| 38 | V | A | 0.0000 | |
| 39 | D | A | -0.5560 | |
| 40 | S | A | 0.4021 | |
| 41 | F | A | 1.1709 | |
| 42 | G | A | 0.0000 | |
| 43 | N | A | -1.0389 | |
| 44 | V | A | 0.0000 | |
| 45 | S | A | -1.0107 | |
| 46 | G | A | -0.6043 | |
| 47 | Q | A | -0.6657 | |
| 48 | Y | A | 0.0000 | |
| 49 | V | A | -1.0465 | |
| 50 | N | A | 0.0000 | |
| 51 | R | A | -3.0213 | |
| 52 | A | A | -2.1550 | |
| 53 | Q | A | -2.0736 | |
| 54 | G | A | -1.4839 | |
| 55 | T | A | -1.2804 | |
| 56 | G | A | -1.6925 | |
| 57 | C | A | 0.0000 | |
| 58 | Q | A | -2.4591 | |
| 59 | N | A | -2.1739 | |
| 60 | S | A | -1.5340 | |
| 61 | P | A | -1.0767 | |
| 62 | Y | A | 0.0000 | |
| 63 | P | A | -0.8009 | |
| 64 | L | A | 0.0000 | |
| 65 | T | A | -0.9369 | |
| 66 | G | A | -1.2102 | |
| 67 | R | A | -1.9630 | |
| 68 | V | A | 0.0000 | |
| 69 | N | A | -1.0632 | |
| 70 | G | A | -0.5821 | |
| 71 | T | A | -0.0033 | |
| 72 | F | A | 0.8482 | |
| 73 | I | A | 0.0000 | |
| 74 | A | A | -0.5136 | |
| 75 | F | A | 0.0000 | |
| 76 | S | A | -0.6103 | |
| 77 | V | A | 0.0000 | |
| 78 | G | A | -1.1477 | |
| 79 | W | A | 0.0000 | |
| 80 | N | A | -2.7666 | |
| 81 | N | A | -1.8912 | |
| 82 | S | A | -1.2908 | |
| 83 | T | A | -1.6291 | |
| 84 | E | A | -2.7897 | |
| 85 | N | A | -2.9923 | |
| 86 | C | A | -1.9754 | |
| 87 | N | A | -2.2920 | |
| 88 | S | A | -1.0590 | |
| 89 | A | A | -0.4554 | |
| 90 | T | A | 0.0000 | |
| 91 | G | A | -0.5582 | |
| 92 | W | A | 0.0000 | |
| 93 | T | A | -0.1261 | |
| 94 | G | A | 0.6407 | |
| 95 | Y | A | 1.2081 | |
| 96 | A | A | 0.0000 | |
| 97 | Q | A | -0.7336 | |
| 98 | V | A | -1.3634 | |
| 99 | N | A | -1.9126 | |
| 100 | G | A | -1.7299 | |
| 101 | N | A | -2.2676 | |
| 102 | N | A | -1.9039 | |
| 103 | T | A | 0.0000 | |
| 104 | E | A | -0.9299 | |
| 105 | I | A | 0.0000 | |
| 106 | V | A | 0.2405 | |
| 107 | T | A | 0.0000 | |
| 108 | S | A | -0.9057 | |
| 109 | W | A | -0.9629 | |
| 110 | N | A | -0.9646 | |
| 111 | L | A | -0.0629 | |
| 112 | A | A | -0.0770 | |
| 113 | Y | A | -0.5586 | |
| 114 | E | A | -1.8946 | |
| 115 | G | A | -1.0671 | |
| 116 | G | A | -1.0799 | |
| 117 | S | A | -0.9018 | |
| 118 | G | A | -0.8432 | |
| 119 | P | A | -0.7086 | |
| 120 | A | A | -0.0337 | |
| 121 | I | A | 0.8878 | |
| 122 | E | A | -0.7684 | |
| 123 | Q | A | -1.7651 | |
| 124 | G | A | -1.6895 | |
| 125 | Q | A | -1.7114 | |
| 126 | D | A | 0.0000 | |
| 127 | T | A | -0.7603 | |
| 128 | F | A | 0.0000 | |
| 129 | Q | A | -1.2429 | |
| 130 | Y | A | 0.0000 | |
| 131 | V | A | 0.2709 | |
| 132 | P | A | -0.4926 | |
| 133 | T | A | -0.8127 | |
| 134 | T | A | -1.5278 | |
| 135 | E | A | -2.8524 | |
| 136 | N | A | -2.7016 | |
| 137 | K | A | -2.3369 | |
| 138 | S | A | -0.8911 | |
| 139 | L | A | 0.7369 | |
| 140 | L | A | 0.5833 | |
| 141 | K | A | -1.6504 | |
| 142 | D | A | -2.2518 | |
| 143 | T | A | -1.5945 | |
| 144 | G | A | -1.5777 | |
| 145 | G | A | -1.2991 | |
| 146 | G | A | -1.1770 | |
| 147 | G | A | -1.3528 | |
| 148 | S | A | -1.4617 | |
| 149 | D | A | -2.2214 | |
| 150 | D | A | -3.0756 | |
| 151 | R | A | -2.5332 | |
| 152 | F | A | -0.3773 | |
| 153 | N | A | -1.8838 | |
| 154 | D | A | -1.4887 | |
| 155 | V | A | 0.5145 | |
| 156 | N | A | -1.2285 | |
| 157 | T | A | -0.9244 | |
| 158 | I | A | 0.0541 | |
| 159 | N | A | -1.7013 | |
| 160 | K | A | -2.8679 | |
| 161 | K | A | -2.5457 | |
| 162 | Q | A | -1.9308 | |
| 163 | F | A | -0.1943 | |
| 164 | T | A | -1.2115 | |
| 165 | E | A | -2.1542 | |
| 166 | E | A | -2.4113 | |
| 167 | E | A | -0.8414 | |
| 168 | F | A | 0.8080 | |
| 169 | S | A | -0.6868 | |
| 170 | R | A | -1.2151 | |
| 171 | L | A | 1.0897 | |
| 172 | I | A | 1.8139 | |
| 173 | N | A | -0.3145 | |
| 174 | S | A | -0.1363 | |
| 175 | M | A | 0.5721 | |
| 176 | L | A | 0.2964 | |
| 177 | K | A | -1.7717 | |
| 178 | E | A | -2.4819 | |
| 179 | Y | A | -0.6959 | |
| 180 | I | A | -1.0345 | |
| 181 | E | A | -4.0378 | |
| 182 | D | A | -4.6045 | |
| 183 | N | A | -4.4121 | |
| 184 | K | A | -4.8791 | |
| 185 | K | A | -5.2986 | |
| 186 | D | A | -5.2518 | |
| 187 | K | A | -4.5699 | |
| 188 | H | A | -3.0882 | |
| 189 | P | A | -1.8998 | |
| 190 | T | A | -1.7535 | |
| 191 | Q | A | -2.2763 | |
| 192 | K | A | -2.4268 | |
| 193 | T | A | -1.5236 | |
| 194 | T | A | -1.2498 | |
| 195 | P | A | -1.4110 | |
| 196 | K | A | -1.9982 | |
| 197 | P | A | -1.2315 | |
| 198 | T | A | -0.9366 | |
| 199 | T | A | -1.0064 | |
| 200 | P | A | -1.1980 | |
| 201 | K | A | -2.0582 | |
| 202 | Q | A | -1.6267 | |
| 203 | I | A | -0.1616 | |
| 204 | N | A | -1.7555 | |
| 205 | D | A | -2.2824 | |
| 206 | G | A | -1.6701 | |
| 207 | T | A | -1.2130 | |
| 208 | S | A | -1.5810 | |
| 209 | D | A | -2.7993 | |
| 210 | K | A | -2.6930 | |
| 211 | T | A | -1.8240 | |
| 212 | S | A | -1.4745 | |
| 213 | D | A | -2.1822 | |
| 214 | T | A | -1.4921 | |
| 215 | H | A | -1.2298 | |
| 216 | T | A | -0.4089 | |
| 217 | I | A | 0.4608 | |
| 218 | K | A | -1.7629 | |
| 219 | R | A | -2.2534 | |
| 220 | T | A | -1.4638 | |
| 221 | T | A | -1.0676 | |
| 222 | P | A | -1.3999 | |
| 223 | K | A | -1.9896 | |
| 224 | P | A | -1.2232 | |
| 225 | T | A | -0.9308 | |
| 226 | T | A | -0.8097 | |
| 227 | P | A | -1.2395 | |
| 228 | K | A | -2.0949 | |
| 229 | Q | A | -1.6572 | |
| 230 | I | A | -0.0410 | |
| 231 | N | A | -1.7898 | |
| 232 | D | A | -2.3330 | |
| 233 | G | A | -1.9191 | |
| 234 | T | A | -1.1796 | |
| 235 | S | A | -1.6455 | |
| 236 | D | A | -2.8311 | |
| 237 | K | A | -2.7110 | |
| 238 | T | A | -1.9064 | |
| 239 | S | A | -1.8411 | |
| 240 | D | A | -2.2053 | |
| 241 | T | A | -1.2846 | |
| 242 | H | A | -1.2147 | |
| 243 | T | A | -0.4657 | |
| 244 | I | A | 0.3681 | |
| 245 | K | A | -1.7861 | |
| 246 | R | A | -2.2292 | |
| 247 | T | A | -1.4856 | |
| 248 | T | A | -1.3266 | |
| 249 | P | A | -1.4225 | |
| 250 | K | A | -2.0008 | |
| 251 | P | A | -1.2354 | |
| 252 | T | A | -0.9776 | |
| 253 | T | A | -1.0243 | |
| 254 | P | A | -1.1844 | |
| 255 | K | A | -2.0400 | |
| 256 | Q | A | -1.6683 | |
| 257 | I | A | -0.2344 | |
| 258 | N | A | -1.7939 | |
| 259 | D | A | -2.5086 | |
| 260 | G | A | -1.7548 | |
| 261 | T | A | -1.8051 | |
| 262 | S | A | -1.9716 | |
| 263 | D | A | -3.2988 | |
| 264 | K | A | -3.1184 | |
| 265 | P | A | -1.6313 | |
| 266 | K | A | -2.0642 | |
| 267 | S | A | 0.2538 | |
| 268 | I | A | 2.4181 | |
| 269 | A | A | 2.1410 | |
| 270 | D | A | 1.5143 | |
| 271 | I | A | 2.3862 | |
| 272 | F | A | 3.3108 | |
| 273 | L | A | 2.9225 | |
| 274 | I | A | 2.3391 | |
| 275 | N | A | -0.1159 | |
| 276 | K | A | -1.0145 | |
| 277 | P | A | -0.8314 | |
| 278 | K | A | -1.4761 | |
| 279 | V | A | 1.2529 | |
| 280 | P | A | 1.5878 | |
| 281 | L | A | 2.8114 | |
| 282 | W | A | 3.8037 | |
| 283 | I | A | 3.9509 | |
| 284 | V | A | 3.4950 | |
| 285 | N | A | 2.4198 | |
| 286 | P | A | 2.7476 | |
| 287 | L | A | 3.0642 | |
| 288 | Y | A | 2.8924 | |
| 289 | Y | A | 2.7820 | |
| 290 | M | A | 2.5162 | |
| 291 | V | A | 2.6430 | |
| 292 | E | A | 0.4754 | |
| 293 | K | A | 0.8183 | |
| 294 | F | A | 2.9737 | |
| 295 | V | A | 2.5446 | |
| 296 | Q | A | 1.2003 | |
| 297 | I | A | 2.7400 | |
| 298 | M | A | 2.4700 | |
| 299 | G | A | 1.6276 | |
| 300 | Y | A | 2.1889 | |
| 301 | L | A | 1.9992 | |
| 302 | L | A | 0.7647 | |
| 303 | E | A | -1.5978 | |
| 304 | D | A | -2.9769 | |
| 305 | D | A | -3.4537 | |
| 306 | D | A | -3.1183 | |
| 307 | T | A | -1.3212 | |
| 308 | L | A | 0.1724 | |
| 309 | E | A | -0.7042 | |
| 310 | L | A | 0.8366 | |
| 311 | N | A | -0.3709 | |
| 312 | L | A | 0.6800 | |
| 313 | P | A | 0.0667 | |
| 314 | K | A | -0.4055 | |
| 315 | Y | A | 1.4583 | |
| 316 | Y | A | 1.5231 | |
| 317 | Y | A | 1.2531 | |
| 318 | D | A | -0.5296 | |
| 319 | K | A | -1.3433 | |
| 320 | S | A | -0.4547 | |
| 321 | I | A | 0.8328 | |
| 322 | G | A | -0.3634 | |
| 323 | G | A | -0.5813 | |
| 324 | G | A | -1.0415 | |
| 325 | G | A | -1.4213 | |
| 326 | S | A | -1.7222 | |
| 327 | E | A | -2.4690 | |
| 328 | P | A | -1.9956 | |
| 329 | R | A | -2.5579 | |
| 330 | I | A | -0.4468 | |
| 331 | Q | A | -1.3998 | |
| 332 | K | A | -2.1817 | |
| 333 | E | A | -1.5973 | |
| 334 | Y | A | 0.6187 | |
| 335 | Y | A | 0.7470 | |
| 336 | Y | A | 0.1317 | |
| 337 | N | A | -1.2881 | |
| 338 | L | A | -0.6857 | |
| 339 | H | A | -1.9788 | |
| 340 | E | A | -3.2204 | |
| 341 | N | A | -3.4325 | |
| 342 | N | A | -3.4517 | |
| 343 | S | A | -3.0248 | |
| 344 | Q | A | -3.5344 | |
| 345 | A | A | -2.8260 | |
| 346 | N | A | -2.7164 | |
| 347 | H | A | -2.7336 | |
| 348 | N | A | -2.9683 | |
| 349 | K | A | -2.6605 | |
| 350 | F | A | -0.4126 | |
| 351 | H | A | -1.6596 | |
| 352 | E | A | -1.9744 | |
| 353 | M | A | -0.1191 | |
| 354 | P | A | -1.0143 | |
| 355 | E | A | -1.8840 | |
| 356 | Y | A | -0.9826 | |
| 357 | D | A | -2.5495 | |
| 358 | D | A | -2.7521 | |
| 359 | Q | A | -1.9355 | |
| 360 | L | A | -0.1645 | |
| 361 | P | A | -0.3882 | |
| 362 | D | A | -0.9114 | |
| 363 | F | A | 0.6115 | |
| 364 | P | A | -0.8570 | |
| 365 | H | A | -1.8981 | |
| 366 | K | A | -2.7659 | |
| 367 | Q | A | -2.8492 | |
| 368 | L | A | -1.8455 | |
| 369 | E | A | -3.8237 | |
| 370 | E | A | -4.3410 | |
| 371 | E | A | -3.7780 | |
| 372 | Q | A | -3.4291 | |
| 373 | N | A | -3.1093 | |
| 374 | P | A | -1.2890 | |
| 375 | F | A | 0.0999 | |
| 376 | H | A | -1.4608 | |
| 377 | K | A | -1.7449 | |
| 378 | L | A | 0.5634 | |
| 379 | S | A | -0.4037 | |
| 380 | E | A | -1.7964 | |
| 381 | V | A | -0.0554 | |
| 382 | L | A | 0.7643 | |
| 383 | N | A | -1.2754 | |
| 384 | S | A | -0.6962 | |
| 385 | G | A | -0.2900 | |
| 386 | S | A | 0.6295 | |
| 387 | V | A | 2.0673 | |
| 388 | V | A | 2.5378 | |
| 389 | P | A | 2.1062 | |
| 390 | L | A | 2.9318 | |
| 391 | W | A | 3.5161 | |
| 392 | L | A | 3.4059 | |
| 393 | V | A | 3.4103 | |
| 394 | N | A | 2.4943 | |
| 395 | P | A | 2.9022 | |
| 396 | I | A | 3.6930 | |
| 397 | Y | A | 3.6554 | |
| 398 | Y | A | 3.6968 | |
| 399 | V | A | 3.2732 | |
| 400 | L | A | 3.3407 | |
| 401 | E | A | 1.7371 | |
| 402 | L | A | 2.2662 | |
| 403 | F | A | 3.0155 | |
| 404 | P | A | 1.4390 | |
| 405 | R | A | 0.7635 | |
| 406 | A | A | 1.8663 | |
| 407 | I | A | 3.0618 | |
| 408 | S | A | 1.9323 | |
| 409 | Y | A | 2.4647 | |
| 410 | Y | A | 2.8940 | |
| 411 | F | A | 2.6853 | |
| 412 | N | A | 0.7412 |
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 | -0.1194 | 7.4377 | View | CSV | PDB |
| 4.5 | -0.2119 | 7.4377 | View | CSV | PDB |
| 5.0 | -0.3216 | 7.4377 | View | CSV | PDB |
| 5.5 | -0.4218 | 7.4377 | View | CSV | PDB |
| 6.0 | -0.4875 | 7.4377 | View | CSV | PDB |
| 6.5 | -0.5079 | 7.4377 | View | CSV | PDB |
| 7.0 | -0.4907 | 7.4377 | View | CSV | PDB |
| 7.5 | -0.4513 | 7.4376 | View | CSV | PDB |
| 8.0 | -0.4001 | 7.4375 | View | CSV | PDB |
| 8.5 | -0.3389 | 7.4372 | View | CSV | PDB |
| 9.0 | -0.2661 | 7.4361 | 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