| Chain sequence(s) |
A: MSQAYSSSQRVSSYRRTFGGAPGFSLGSPLSSPVFPRAGFGTKGSSSSMTSRVYQVSRTSGGAGGLGSLRSSRLGTTRAPSYGAGELLDFSLADAVNQEFLATRTNEKVELQELNDRFANYIEKVRFLEQQNAALAAEVNRLKGREPTRVAELYEEEMRELRRQVEVLTNQRARVDVERDNLIDDLQRLKAKLQEEIQLREEAENNLAAFRADVDAATLARIDLERRIESLNEEIAFLKKVHEEEIRELQAQLQEQQVQVEMDMSKPDLTAALRDIRAQYETIAAKNISEAEEWYKSKVSDLTQAANKNNDALRQAKQEMMEYRHQIQSYTCEIDALKGTNDSLMRQMRELEDRFASEANGYQDNIARLEEEIRHLKDEMARHLREYQDLLNVKMALDVEIATYRKLLEGEESRINLPIQTFSALNFRETSPEQRGSEVHTKKTVMIKTIETRDGEVVSEATQQQHEVL
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 (00:14:10)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/9c12d24ffb363c7/tmp/folded.pdb (00:14:10)
[INFO] Main: Simulation completed successfully. (00:18:03)
|
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 | 0.6741 | |
| 2 | S | A | -0.1268 | |
| 3 | Q | A | -0.6999 | |
| 4 | A | A | 0.0815 | |
| 5 | Y | A | 0.8240 | |
| 6 | S | A | 0.0389 | |
| 7 | S | A | -0.6893 | |
| 8 | S | A | -1.1123 | |
| 9 | Q | A | -1.7877 | |
| 10 | R | A | -1.7354 | |
| 11 | V | A | 0.4940 | |
| 12 | S | A | -0.0349 | |
| 13 | S | A | -0.1982 | |
| 14 | Y | A | 0.0176 | |
| 15 | R | A | -1.9385 | |
| 16 | R | A | -2.0648 | |
| 17 | T | A | -0.3134 | |
| 18 | F | A | 0.8706 | |
| 19 | G | A | -0.0873 | |
| 20 | G | A | -0.3236 | |
| 21 | A | A | -0.0615 | |
| 22 | P | A | -0.2404 | |
| 23 | G | A | 0.4666 | |
| 24 | F | A | 1.9036 | |
| 25 | S | A | 1.1952 | |
| 26 | L | A | 1.5898 | |
| 27 | G | A | 0.4412 | |
| 28 | S | A | 0.0567 | |
| 29 | P | A | 0.3925 | |
| 30 | L | A | 1.1449 | |
| 31 | S | A | 0.2958 | |
| 32 | S | A | 0.4626 | |
| 33 | P | A | 1.0191 | |
| 34 | V | A | 2.2950 | |
| 35 | F | A | 2.1914 | |
| 36 | P | A | 0.2015 | |
| 37 | R | A | -1.1885 | |
| 38 | A | A | -0.5947 | |
| 39 | G | A | -0.1397 | |
| 40 | F | A | 1.0395 | |
| 41 | G | A | -0.1821 | |
| 42 | T | A | -0.8623 | |
| 43 | K | A | -1.9224 | |
| 44 | G | A | -1.5641 | |
| 45 | S | A | -1.0902 | |
| 46 | S | A | -0.6778 | |
| 47 | S | A | -0.2528 | |
| 48 | S | A | 0.0624 | |
| 49 | M | A | 0.5610 | |
| 50 | T | A | -0.0019 | |
| 51 | S | A | -0.2709 | |
| 52 | R | A | -0.7797 | |
| 53 | V | A | 1.3404 | |
| 54 | Y | A | 1.5282 | |
| 55 | Q | A | 0.2766 | |
| 56 | V | A | 1.1764 | |
| 57 | S | A | -0.4532 | |
| 58 | R | A | -1.7899 | |
| 59 | T | A | -1.1089 | |
| 60 | S | A | -1.0997 | |
| 61 | G | A | -1.0736 | |
| 62 | G | A | -0.8768 | |
| 63 | A | A | -0.4901 | |
| 64 | G | A | -0.4970 | |
| 65 | G | A | -0.1298 | |
| 66 | L | A | 1.0816 | |
| 67 | G | A | 0.4037 | |
| 68 | S | A | 0.2914 | |
| 69 | L | A | 0.5255 | |
| 70 | R | A | -1.5197 | |
| 71 | S | A | -1.2934 | |
| 72 | S | A | -1.1270 | |
| 73 | R | A | -1.5628 | |
| 74 | L | A | 0.3561 | |
| 75 | G | A | -0.3387 | |
| 76 | T | A | -0.5207 | |
| 77 | T | A | -1.1561 | |
| 78 | R | A | -1.9695 | |
| 79 | A | A | -0.8950 | |
| 80 | P | A | -0.4604 | |
| 81 | S | A | 0.1993 | |
| 82 | Y | A | 0.8841 | |
| 83 | G | A | -0.1677 | |
| 84 | A | A | -0.2927 | |
| 85 | G | A | -0.7845 | |
| 86 | E | A | -1.1364 | |
| 87 | L | A | 1.1525 | |
| 88 | L | A | 1.4245 | |
| 89 | D | A | 0.0711 | |
| 90 | F | A | 1.6567 | |
| 91 | S | A | 0.6321 | |
| 92 | L | A | 1.3350 | |
| 93 | A | A | 0.1918 | |
| 94 | D | A | -1.0837 | |
| 95 | A | A | -0.0207 | |
| 96 | V | A | 0.9810 | |
| 97 | N | A | -0.5317 | |
| 98 | Q | A | -1.3854 | |
| 99 | E | A | -1.2274 | |
| 100 | F | A | 0.6524 | |
| 101 | L | A | 0.2390 | |
| 102 | A | A | -0.8951 | |
| 103 | T | A | -1.4493 | |
| 104 | R | A | -2.4043 | |
| 105 | T | A | -1.8533 | |
| 106 | N | A | -2.6770 | |
| 107 | E | A | -3.5095 | |
| 108 | K | A | -3.2951 | |
| 109 | V | A | -2.0797 | |
| 110 | E | A | -3.1888 | |
| 111 | L | A | -2.0942 | |
| 112 | Q | A | -2.8046 | |
| 113 | E | A | -2.6689 | |
| 114 | L | A | -1.4913 | |
| 115 | N | A | -2.0487 | |
| 116 | D | A | -2.6847 | |
| 117 | R | A | -2.0715 | |
| 118 | F | A | 0.1731 | |
| 119 | A | A | -0.7622 | |
| 120 | N | A | -1.7603 | |
| 121 | Y | A | 0.2981 | |
| 122 | I | A | 0.5383 | |
| 123 | E | A | -1.7420 | |
| 124 | K | A | -1.2318 | |
| 125 | V | A | -0.7888 | |
| 126 | R | A | -2.2654 | |
| 127 | F | A | -0.3911 | |
| 128 | L | A | -1.0061 | |
| 129 | E | A | -2.8163 | |
| 130 | Q | A | -2.2014 | |
| 131 | Q | A | -1.3949 | |
| 132 | N | A | -1.8327 | |
| 133 | A | A | -0.8993 | |
| 134 | A | A | -0.5745 | |
| 135 | L | A | 0.0734 | |
| 136 | A | A | -0.2610 | |
| 137 | A | A | -0.8280 | |
| 138 | E | A | -1.1305 | |
| 139 | V | A | -0.6603 | |
| 140 | N | A | -2.5157 | |
| 141 | R | A | -3.3579 | |
| 142 | L | A | -2.5221 | |
| 143 | K | A | -3.5694 | |
| 144 | G | A | -3.5345 | |
| 145 | R | A | -3.9568 | |
| 146 | E | A | -3.8127 | |
| 147 | P | A | -2.3725 | |
| 148 | T | A | -1.6860 | |
| 149 | R | A | -1.6081 | |
| 150 | V | A | 0.4596 | |
| 151 | A | A | -0.4168 | |
| 152 | E | A | -1.3566 | |
| 153 | L | A | -0.0593 | |
| 154 | Y | A | -0.3406 | |
| 155 | E | A | -2.6807 | |
| 156 | E | A | -3.2490 | |
| 157 | E | A | -2.9184 | |
| 158 | M | A | -2.5362 | |
| 159 | R | A | -3.8910 | |
| 160 | E | A | -3.4171 | |
| 161 | L | A | -1.9719 | |
| 162 | R | A | -3.0843 | |
| 163 | R | A | -2.9186 | |
| 164 | Q | A | -1.1265 | |
| 165 | V | A | -0.0489 | |
| 166 | E | A | -1.7313 | |
| 167 | V | A | 0.0041 | |
| 168 | L | A | -0.1348 | |
| 169 | T | A | -1.0220 | |
| 170 | N | A | -1.8982 | |
| 171 | Q | A | -1.8963 | |
| 172 | R | A | -2.6220 | |
| 173 | A | A | -1.9533 | |
| 174 | R | A | -2.6881 | |
| 175 | V | A | -1.6752 | |
| 176 | D | A | -2.3107 | |
| 177 | V | A | -0.9569 | |
| 178 | E | A | -2.2425 | |
| 179 | R | A | -2.2593 | |
| 180 | D | A | -2.1979 | |
| 181 | N | A | -2.0855 | |
| 182 | L | A | -0.5537 | |
| 183 | I | A | 0.0591 | |
| 184 | D | A | -2.3286 | |
| 185 | D | A | -2.4014 | |
| 186 | L | A | -0.9736 | |
| 187 | Q | A | -2.3706 | |
| 188 | R | A | -2.8418 | |
| 189 | L | A | -1.8676 | |
| 190 | K | A | -3.2851 | |
| 191 | A | A | -2.9738 | |
| 192 | K | A | -3.4370 | |
| 193 | L | A | -2.1668 | |
| 194 | Q | A | -3.1465 | |
| 195 | E | A | -3.7870 | |
| 196 | E | A | -3.6567 | |
| 197 | I | A | -2.3341 | |
| 198 | Q | A | -3.1098 | |
| 199 | L | A | -2.1935 | |
| 200 | R | A | -4.0562 | |
| 201 | E | A | -4.3351 | |
| 202 | E | A | -4.0019 | |
| 203 | A | A | -2.9530 | |
| 204 | E | A | -3.6792 | |
| 205 | N | A | -3.3765 | |
| 206 | N | A | -2.3607 | |
| 207 | L | A | -1.0614 | |
| 208 | A | A | -1.0580 | |
| 209 | A | A | -0.6599 | |
| 210 | F | A | 0.3459 | |
| 211 | R | A | -1.3182 | |
| 212 | A | A | -1.0910 | |
| 213 | D | A | -1.0871 | |
| 214 | V | A | 0.1852 | |
| 215 | D | A | -1.4822 | |
| 216 | A | A | -0.6071 | |
| 217 | A | A | -0.6955 | |
| 218 | T | A | -0.2597 | |
| 219 | L | A | 0.2688 | |
| 220 | A | A | -0.6189 | |
| 221 | R | A | -2.1616 | |
| 222 | I | A | -1.2980 | |
| 223 | D | A | -2.6164 | |
| 224 | L | A | -1.5687 | |
| 225 | E | A | -3.1523 | |
| 226 | R | A | -4.0819 | |
| 227 | R | A | -3.4693 | |
| 228 | I | A | -1.9877 | |
| 229 | E | A | -3.7358 | |
| 230 | S | A | -2.7312 | |
| 231 | L | A | -1.5863 | |
| 232 | N | A | -2.3602 | |
| 233 | E | A | -2.6881 | |
| 234 | E | A | -1.7760 | |
| 235 | I | A | -0.5951 | |
| 236 | A | A | -0.7361 | |
| 237 | F | A | 0.0734 | |
| 238 | L | A | -0.7441 | |
| 239 | K | A | -2.6632 | |
| 240 | K | A | -2.6784 | |
| 241 | V | A | -1.8244 | |
| 242 | H | A | -3.0118 | |
| 243 | E | A | -3.5819 | |
| 244 | E | A | -4.2505 | |
| 245 | E | A | -3.1719 | |
| 246 | I | A | -1.3194 | |
| 247 | R | A | -3.1298 | |
| 248 | E | A | -3.0297 | |
| 249 | L | A | -0.6963 | |
| 250 | Q | A | -1.8758 | |
| 251 | A | A | -2.0973 | |
| 252 | Q | A | -1.8121 | |
| 253 | L | A | -0.9923 | |
| 254 | Q | A | -2.3255 | |
| 255 | E | A | -2.5915 | |
| 256 | Q | A | -2.3394 | |
| 257 | Q | A | -1.5363 | |
| 258 | V | A | -0.3499 | |
| 259 | Q | A | -1.1879 | |
| 260 | V | A | 0.0294 | |
| 261 | E | A | -1.0638 | |
| 262 | M | A | -0.1876 | |
| 263 | D | A | -1.4523 | |
| 264 | M | A | -0.7828 | |
| 265 | S | A | -1.2276 | |
| 266 | K | A | -2.2868 | |
| 267 | P | A | -1.7352 | |
| 268 | D | A | -2.0414 | |
| 269 | L | A | -1.0684 | |
| 270 | T | A | -1.0170 | |
| 271 | A | A | -1.3617 | |
| 272 | A | A | -1.1767 | |
| 273 | L | A | -1.1803 | |
| 274 | R | A | -2.6450 | |
| 275 | D | A | -2.7630 | |
| 276 | I | A | -1.2293 | |
| 277 | R | A | -2.5623 | |
| 278 | A | A | -2.0723 | |
| 279 | Q | A | -1.4594 | |
| 280 | Y | A | -0.5911 | |
| 281 | E | A | -2.0329 | |
| 282 | T | A | -0.8493 | |
| 283 | I | A | -0.0886 | |
| 284 | A | A | -0.4664 | |
| 285 | A | A | -0.7878 | |
| 286 | K | A | -2.0363 | |
| 287 | N | A | -2.0499 | |
| 288 | I | A | -0.1062 | |
| 289 | S | A | -1.6146 | |
| 290 | E | A | -2.9169 | |
| 291 | A | A | -1.5504 | |
| 292 | E | A | -2.5587 | |
| 293 | E | A | -2.7872 | |
| 294 | W | A | -0.6009 | |
| 295 | Y | A | -0.6727 | |
| 296 | K | A | -2.2232 | |
| 297 | S | A | -1.4363 | |
| 298 | K | A | -1.1457 | |
| 299 | V | A | -0.2752 | |
| 300 | S | A | -1.0534 | |
| 301 | D | A | -1.9085 | |
| 302 | L | A | -0.2855 | |
| 303 | T | A | -1.1519 | |
| 304 | Q | A | -2.5155 | |
| 305 | A | A | -2.0644 | |
| 306 | A | A | -2.2348 | |
| 307 | N | A | -3.4469 | |
| 308 | K | A | -3.8890 | |
| 309 | N | A | -3.6279 | |
| 310 | N | A | -3.6069 | |
| 311 | D | A | -4.0410 | |
| 312 | A | A | -2.7841 | |
| 313 | L | A | -2.1331 | |
| 314 | R | A | -3.8226 | |
| 315 | Q | A | -3.2958 | |
| 316 | A | A | -2.2286 | |
| 317 | K | A | -2.8219 | |
| 318 | Q | A | -3.0725 | |
| 319 | E | A | -2.4990 | |
| 320 | M | A | -1.6360 | |
| 321 | M | A | -1.6031 | |
| 322 | E | A | -2.3641 | |
| 323 | Y | A | -0.9722 | |
| 324 | R | A | -2.1288 | |
| 325 | H | A | -2.0606 | |
| 326 | Q | A | -0.9938 | |
| 327 | I | A | 0.4321 | |
| 328 | Q | A | -1.0699 | |
| 329 | S | A | -0.6175 | |
| 330 | Y | A | 0.5907 | |
| 331 | T | A | 0.0684 | |
| 332 | C | A | -0.3455 | |
| 333 | E | A | -1.1781 | |
| 334 | I | A | -0.6757 | |
| 335 | D | A | -2.0668 | |
| 336 | A | A | -1.3557 | |
| 337 | L | A | -1.0629 | |
| 338 | K | A | -2.7898 | |
| 339 | G | A | -2.2582 | |
| 340 | T | A | -1.6555 | |
| 341 | N | A | -2.7014 | |
| 342 | D | A | -2.9158 | |
| 343 | S | A | -1.9913 | |
| 344 | L | A | -1.6152 | |
| 345 | M | A | -1.9010 | |
| 346 | R | A | -3.5949 | |
| 347 | Q | A | -3.2497 | |
| 348 | M | A | -2.5984 | |
| 349 | R | A | -4.0937 | |
| 350 | E | A | -4.1452 | |
| 351 | L | A | -2.6396 | |
| 352 | E | A | -3.6053 | |
| 353 | D | A | -4.0117 | |
| 354 | R | A | -3.3466 | |
| 355 | F | A | -1.1624 | |
| 356 | A | A | -1.6109 | |
| 357 | S | A | -2.1102 | |
| 358 | E | A | -2.4879 | |
| 359 | A | A | -1.6105 | |
| 360 | N | A | -2.2901 | |
| 361 | G | A | -1.5886 | |
| 362 | Y | A | -0.7349 | |
| 363 | Q | A | -1.8874 | |
| 364 | D | A | -2.7156 | |
| 365 | N | A | -1.5067 | |
| 366 | I | A | -0.3302 | |
| 367 | A | A | -1.6726 | |
| 368 | R | A | -2.6580 | |
| 369 | L | A | -1.4900 | |
| 370 | E | A | -2.9707 | |
| 371 | E | A | -3.9535 | |
| 372 | E | A | -3.2779 | |
| 373 | I | A | -2.3951 | |
| 374 | R | A | -4.0618 | |
| 375 | H | A | -3.2135 | |
| 376 | L | A | -1.5189 | |
| 377 | K | A | -3.0281 | |
| 378 | D | A | -3.1462 | |
| 379 | E | A | -1.8750 | |
| 380 | M | A | -0.9915 | |
| 381 | A | A | -1.3362 | |
| 382 | R | A | -2.0330 | |
| 383 | H | A | -1.5677 | |
| 384 | L | A | -0.1872 | |
| 385 | R | A | -2.1404 | |
| 386 | E | A | -1.7176 | |
| 387 | Y | A | 0.2370 | |
| 388 | Q | A | -1.1840 | |
| 389 | D | A | -1.5260 | |
| 390 | L | A | 0.7991 | |
| 391 | L | A | 0.3453 | |
| 392 | N | A | -0.1958 | |
| 393 | V | A | 1.4624 | |
| 394 | K | A | -0.1817 | |
| 395 | M | A | 0.6789 | |
| 396 | A | A | 1.1737 | |
| 397 | L | A | 1.2277 | |
| 398 | D | A | 0.0136 | |
| 399 | V | A | 1.3701 | |
| 400 | E | A | 0.0949 | |
| 401 | I | A | 0.9994 | |
| 402 | A | A | 0.2115 | |
| 403 | T | A | 0.0378 | |
| 404 | Y | A | 0.3885 | |
| 405 | R | A | -1.6287 | |
| 406 | K | A | -2.2354 | |
| 407 | L | A | -0.2165 | |
| 408 | L | A | -1.4437 | |
| 409 | E | A | -3.1726 | |
| 410 | G | A | -2.5823 | |
| 411 | E | A | -3.2068 | |
| 412 | E | A | -3.1318 | |
| 413 | S | A | -2.1558 | |
| 414 | R | A | -2.0623 | |
| 415 | I | A | -0.1245 | |
| 416 | N | A | -0.7463 | |
| 417 | L | A | 0.6664 | |
| 418 | P | A | 0.8591 | |
| 419 | I | A | 1.8578 | |
| 420 | Q | A | 0.3190 | |
| 421 | T | A | 0.8351 | |
| 422 | F | A | 2.0083 | |
| 423 | S | A | 0.8525 | |
| 424 | A | A | 1.0653 | |
| 425 | L | A | 1.4549 | |
| 426 | N | A | -0.2457 | |
| 427 | F | A | 0.4435 | |
| 428 | R | A | -2.0208 | |
| 429 | E | A | -2.5741 | |
| 430 | T | A | -1.3442 | |
| 431 | S | A | -1.5289 | |
| 432 | P | A | -1.9081 | |
| 433 | E | A | -3.1639 | |
| 434 | Q | A | -3.2317 | |
| 435 | R | A | -3.4754 | |
| 436 | G | A | -2.2276 | |
| 437 | S | A | -1.5720 | |
| 438 | E | A | -1.6984 | |
| 439 | V | A | 0.0404 | |
| 440 | H | A | -0.8039 | |
| 441 | T | A | -1.1462 | |
| 442 | K | A | -2.2139 | |
| 443 | K | A | -2.4388 | |
| 444 | T | A | -1.5246 | |
| 445 | V | A | -0.4616 | |
| 446 | M | A | 0.0814 | |
| 447 | I | A | -0.2732 | |
| 448 | K | A | -1.6801 | |
| 449 | T | A | -1.3232 | |
| 450 | I | A | -0.6628 | |
| 451 | E | A | -1.9273 | |
| 452 | T | A | -2.0901 | |
| 453 | R | A | -3.2666 | |
| 454 | D | A | -3.1371 | |
| 455 | G | A | -2.5607 | |
| 456 | E | A | -2.4977 | |
| 457 | V | A | -0.5394 | |
| 458 | V | A | -0.3207 | |
| 459 | S | A | -0.8795 | |
| 460 | E | A | -1.8506 | |
| 461 | A | A | -1.5707 | |
| 462 | T | A | -1.3832 | |
| 463 | Q | A | -1.6620 | |
| 464 | Q | A | -1.9979 | |
| 465 | Q | A | -2.1305 | |
| 466 | H | A | -2.4263 | |
| 467 | E | A | -2.0077 | |
| 468 | V | A | 0.3129 | |
| 469 | L | A | 0.9723 |
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 | -0.9799 | 5.2584 | View | CSV | PDB |
| 4.5 | -1.151 | 5.2584 | View | CSV | PDB |
| 5.0 | -1.3789 | 5.2584 | View | CSV | PDB |
| 5.5 | -1.6259 | 5.2584 | View | CSV | PDB |
| 6.0 | -1.8518 | 5.2584 | View | CSV | PDB |
| 6.5 | -2.0241 | 5.2584 | View | CSV | PDB |
| 7.0 | -2.1271 | 5.2584 | View | CSV | PDB |
| 7.5 | -2.1715 | 5.2584 | View | CSV | PDB |
| 8.0 | -2.181 | 5.2584 | View | CSV | PDB |
| 8.5 | -2.1692 | 5.2584 | View | CSV | PDB |
| 9.0 | -2.1374 | 5.2584 | 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