| Chain sequence(s) |
A: FTIMAAILAYTIGTTHFQRALIFILLTAVAPSMTMRCIGISNRDFVEGVSGGSWVDIVLEHGSCVTTMAKNKPTLDFELIKTEAKQPATLRKYCIEAKLTNTTTESRCPTQGEPSLNEEQDKRFVCKHSMVDRGWGNGCGLFGKGGIVTCAMFTCKKNMEGKVVQPENLEYTIVVTPHSGEEHAVGNDTGKHGKEIKVTPQSSITEAELTGYGTVTMECSPRTGLDFNEMVLLQMENKAWLVHRQWFLDLPLPWLPGADTQGSNWIQKETLVTFKNPHAKKQDVVVLGSQEGAMHTALTGATEIQMSSGNLLFTGHLKCRLRMDKLQLKGMSYSMCTGKFKVVKEIAETQHGTIVIRVQYEGDGSPCKIPFEIMDLEKRHVLGRLITVNPIVTEKDSPVNIEAEPPFGDSYIIIGVEPGQLKLNWFKKG
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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:05:50)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/565b07806891f68/tmp/folded.pdb (00:05:50)
[INFO] Main: Simulation completed successfully. (00:09:47)
|
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 |
|---|---|---|---|---|
| 1 | F | A | 2.9520 | |
| 2 | T | A | 2.4682 | |
| 3 | I | A | 3.4521 | |
| 4 | M | A | 3.2362 | |
| 5 | A | A | 0.0000 | |
| 6 | A | A | 2.8925 | |
| 7 | I | A | 3.4904 | |
| 8 | L | A | 2.8627 | |
| 9 | A | A | 0.0000 | |
| 10 | Y | A | 2.3882 | |
| 11 | T | A | 2.0133 | |
| 12 | I | A | 2.5572 | |
| 13 | G | A | 0.0000 | |
| 14 | T | A | 0.3948 | |
| 15 | T | A | 0.1842 | |
| 16 | H | A | -0.1649 | |
| 17 | F | A | 1.2826 | |
| 18 | Q | A | 0.8780 | |
| 19 | R | A | 1.3120 | |
| 20 | A | A | 1.5851 | |
| 21 | L | A | 2.2222 | |
| 22 | I | A | 2.6670 | |
| 23 | F | A | 3.3472 | |
| 24 | I | A | 3.5764 | |
| 25 | L | A | 3.4066 | |
| 26 | L | A | 3.0373 | |
| 27 | T | A | 2.4025 | |
| 28 | A | A | 2.1306 | |
| 29 | V | A | 2.4557 | |
| 30 | A | A | 1.5040 | |
| 31 | P | A | 0.1206 | |
| 32 | S | A | -0.2645 | |
| 33 | M | A | -0.3105 | |
| 34 | T | A | 0.0000 | |
| 35 | M | A | 0.0000 | |
| 36 | R | A | -0.8228 | |
| 37 | C | A | 0.0000 | |
| 38 | I | A | 0.0000 | |
| 39 | G | A | -0.8525 | |
| 40 | I | A | -0.9149 | |
| 41 | S | A | -1.3937 | |
| 42 | N | A | -2.1845 | |
| 43 | R | A | 0.0000 | |
| 44 | D | A | -1.7306 | |
| 45 | F | A | -0.7842 | |
| 46 | V | A | -0.8581 | |
| 47 | E | A | -1.5940 | |
| 48 | G | A | 0.0000 | |
| 49 | V | A | 0.9276 | |
| 50 | S | A | -0.0988 | |
| 51 | G | A | -1.1604 | |
| 52 | G | A | -0.5129 | |
| 53 | S | A | -1.1166 | |
| 54 | W | A | -0.9469 | |
| 55 | V | A | 0.0000 | |
| 56 | D | A | -2.6371 | |
| 57 | I | A | 0.0000 | |
| 58 | V | A | -1.0649 | |
| 59 | L | A | 0.0000 | |
| 60 | E | A | -1.8064 | |
| 61 | H | A | -1.2774 | |
| 62 | G | A | -1.1045 | |
| 63 | S | A | -1.4334 | |
| 64 | C | A | 0.0000 | |
| 65 | V | A | 0.0000 | |
| 66 | T | A | 0.0000 | |
| 67 | T | A | 0.0000 | |
| 68 | M | A | 0.0000 | |
| 69 | A | A | 0.0000 | |
| 70 | K | A | -2.4612 | |
| 71 | N | A | -2.3008 | |
| 72 | K | A | -2.0860 | |
| 73 | P | A | 0.0000 | |
| 74 | T | A | 0.0000 | |
| 75 | L | A | 0.0000 | |
| 76 | D | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | E | A | -0.6572 | |
| 79 | L | A | 0.0000 | |
| 80 | I | A | -0.5545 | |
| 81 | K | A | -1.0857 | |
| 82 | T | A | 0.0000 | |
| 83 | E | A | -2.0770 | |
| 84 | A | A | -2.2767 | |
| 85 | K | A | -3.1602 | |
| 86 | Q | A | -2.3245 | |
| 87 | P | A | -1.3791 | |
| 88 | A | A | -0.5455 | |
| 89 | T | A | -0.3229 | |
| 90 | L | A | 0.0700 | |
| 91 | R | A | -0.3042 | |
| 92 | K | A | -0.7481 | |
| 93 | Y | A | 0.0000 | |
| 94 | C | A | 0.0000 | |
| 95 | I | A | 0.0000 | |
| 96 | E | A | -2.0324 | |
| 97 | A | A | 0.0000 | |
| 98 | K | A | -1.2959 | |
| 99 | L | A | -0.2326 | |
| 100 | T | A | -0.6799 | |
| 101 | N | A | -1.2481 | |
| 102 | T | A | -0.7121 | |
| 103 | T | A | -0.9385 | |
| 104 | T | A | -1.4643 | |
| 105 | E | A | -1.8821 | |
| 106 | S | A | -1.9658 | |
| 107 | R | A | -2.2066 | |
| 108 | C | A | -1.3420 | |
| 109 | P | A | 0.0000 | |
| 110 | T | A | -0.9072 | |
| 111 | Q | A | -1.8663 | |
| 112 | G | A | -2.0501 | |
| 113 | E | A | -2.5762 | |
| 114 | P | A | 0.0000 | |
| 115 | S | A | -1.5927 | |
| 116 | L | A | -1.3242 | |
| 117 | N | A | -2.0710 | |
| 118 | E | A | -2.2850 | |
| 119 | E | A | -2.5855 | |
| 120 | Q | A | -2.7609 | |
| 121 | D | A | -2.7273 | |
| 122 | K | A | -2.9430 | |
| 123 | R | A | -2.3183 | |
| 124 | F | A | -1.5760 | |
| 125 | V | A | 0.0000 | |
| 126 | C | A | -1.3750 | |
| 127 | K | A | -1.6941 | |
| 128 | H | A | -1.2923 | |
| 129 | S | A | -0.7063 | |
| 130 | M | A | -0.6721 | |
| 131 | V | A | 0.0000 | |
| 132 | D | A | -2.3957 | |
| 133 | R | A | 0.0000 | |
| 134 | G | A | 0.0000 | |
| 135 | W | A | 1.2676 | |
| 136 | G | A | 0.0018 | |
| 137 | N | A | -0.8617 | |
| 138 | G | A | -0.5305 | |
| 139 | C | A | 0.0000 | |
| 140 | G | A | 0.7839 | |
| 141 | L | A | 2.0519 | |
| 142 | F | A | 1.9315 | |
| 143 | G | A | -0.1581 | |
| 144 | K | A | -1.7404 | |
| 145 | G | A | 0.0000 | |
| 146 | G | A | 0.0000 | |
| 147 | I | A | 0.0000 | |
| 148 | V | A | 0.0000 | |
| 149 | T | A | 0.0000 | |
| 150 | C | A | 0.0000 | |
| 151 | A | A | 0.0000 | |
| 152 | M | A | -0.8871 | |
| 153 | F | A | 0.0000 | |
| 154 | T | A | -1.1890 | |
| 155 | C | A | -1.6742 | |
| 156 | K | A | -2.8312 | |
| 157 | K | A | -3.0820 | |
| 158 | N | A | -2.4316 | |
| 159 | M | A | 0.0000 | |
| 160 | E | A | -1.0247 | |
| 161 | G | A | 0.0000 | |
| 162 | K | A | -0.5261 | |
| 163 | V | A | -0.6140 | |
| 164 | V | A | 0.0000 | |
| 165 | Q | A | -2.2028 | |
| 166 | P | A | -2.2889 | |
| 167 | E | A | -2.9437 | |
| 168 | N | A | -2.8757 | |
| 169 | L | A | 0.0000 | |
| 170 | E | A | -2.4001 | |
| 171 | Y | A | 0.0000 | |
| 172 | T | A | 0.0000 | |
| 173 | I | A | 0.0000 | |
| 174 | V | A | 0.0000 | |
| 175 | V | A | 0.0000 | |
| 176 | T | A | 0.0000 | |
| 177 | P | A | -0.3920 | |
| 178 | H | A | 0.0000 | |
| 179 | S | A | -0.8006 | |
| 180 | G | A | 0.0000 | |
| 181 | E | A | -2.4906 | |
| 182 | E | A | -2.5520 | |
| 183 | H | A | -2.3711 | |
| 184 | A | A | 0.0000 | |
| 185 | V | A | 0.0000 | |
| 186 | G | A | -1.2112 | |
| 187 | N | A | -1.8832 | |
| 188 | D | A | -2.3280 | |
| 189 | T | A | -1.6643 | |
| 190 | G | A | -2.2101 | |
| 191 | K | A | -2.7115 | |
| 192 | H | A | -2.2626 | |
| 193 | G | A | -1.9513 | |
| 194 | K | A | -2.4856 | |
| 195 | E | A | -2.6350 | |
| 196 | I | A | 0.0000 | |
| 197 | K | A | -2.2042 | |
| 198 | V | A | 0.0000 | |
| 199 | T | A | -1.4695 | |
| 200 | P | A | -1.3390 | |
| 201 | Q | A | -1.6489 | |
| 202 | S | A | -0.8096 | |
| 203 | S | A | -0.0103 | |
| 204 | I | A | 0.7380 | |
| 205 | T | A | -0.4401 | |
| 206 | E | A | -2.2257 | |
| 207 | A | A | 0.0000 | |
| 208 | E | A | -2.6943 | |
| 209 | L | A | 0.0000 | |
| 210 | T | A | -0.9390 | |
| 211 | G | A | -0.9991 | |
| 212 | Y | A | -1.2398 | |
| 213 | G | A | -1.7050 | |
| 214 | T | A | -2.3566 | |
| 215 | V | A | 0.0000 | |
| 216 | T | A | 0.0000 | |
| 217 | M | A | 0.0000 | |
| 218 | E | A | -1.2321 | |
| 219 | C | A | 0.0000 | |
| 220 | S | A | -1.1549 | |
| 221 | P | A | -1.7164 | |
| 222 | R | A | -2.4779 | |
| 223 | T | A | -1.5730 | |
| 224 | G | A | -1.2306 | |
| 225 | L | A | -1.2748 | |
| 226 | D | A | -2.8462 | |
| 227 | F | A | 0.0000 | |
| 228 | N | A | -2.7803 | |
| 229 | E | A | -3.1711 | |
| 230 | M | A | -1.9873 | |
| 231 | V | A | 0.0000 | |
| 232 | L | A | 0.0000 | |
| 233 | L | A | 0.0000 | |
| 234 | Q | A | -1.3568 | |
| 235 | M | A | 0.0000 | |
| 236 | E | A | -3.0949 | |
| 237 | N | A | -2.7458 | |
| 238 | K | A | -2.4492 | |
| 239 | A | A | 0.0000 | |
| 240 | W | A | 0.0000 | |
| 241 | L | A | 0.0000 | |
| 242 | V | A | 0.0000 | |
| 243 | H | A | -1.7132 | |
| 244 | R | A | -1.9932 | |
| 245 | Q | A | -1.9751 | |
| 246 | W | A | -0.9745 | |
| 247 | F | A | 0.0000 | |
| 248 | L | A | -0.9295 | |
| 249 | D | A | -1.9021 | |
| 250 | L | A | 0.0000 | |
| 251 | P | A | -0.9876 | |
| 252 | L | A | 0.0000 | |
| 253 | P | A | 0.0000 | |
| 254 | W | A | -0.1874 | |
| 255 | L | A | 0.0000 | |
| 256 | P | A | -0.3259 | |
| 257 | G | A | -0.3424 | |
| 258 | A | A | -0.4041 | |
| 259 | D | A | -1.0893 | |
| 260 | T | A | -0.9673 | |
| 261 | Q | A | -1.6618 | |
| 262 | G | A | -1.3529 | |
| 263 | S | A | -1.4423 | |
| 264 | N | A | -1.9450 | |
| 265 | W | A | 0.0000 | |
| 266 | I | A | -0.3937 | |
| 267 | Q | A | -1.1486 | |
| 268 | K | A | -1.4552 | |
| 269 | E | A | -2.0284 | |
| 270 | T | A | -0.9673 | |
| 271 | L | A | 0.0000 | |
| 272 | V | A | 0.0000 | |
| 273 | T | A | -0.4567 | |
| 274 | F | A | -1.0209 | |
| 275 | K | A | -2.1315 | |
| 276 | N | A | -2.2999 | |
| 277 | P | A | -2.5399 | |
| 278 | H | A | -2.8810 | |
| 279 | A | A | -2.5639 | |
| 280 | K | A | -3.4181 | |
| 281 | K | A | -3.4819 | |
| 282 | Q | A | 0.0000 | |
| 283 | D | A | -1.7678 | |
| 284 | V | A | -0.4968 | |
| 285 | V | A | 0.5899 | |
| 286 | V | A | 0.5554 | |
| 287 | L | A | 0.3900 | |
| 288 | G | A | -0.4609 | |
| 289 | S | A | -1.2867 | |
| 290 | Q | A | -1.2161 | |
| 291 | E | A | -1.9110 | |
| 292 | G | A | -1.1247 | |
| 293 | A | A | -0.6514 | |
| 294 | M | A | 0.0000 | |
| 295 | H | A | -0.8953 | |
| 296 | T | A | -0.5309 | |
| 297 | A | A | -0.3100 | |
| 298 | L | A | 0.0000 | |
| 299 | T | A | -0.5479 | |
| 300 | G | A | -0.7416 | |
| 301 | A | A | -0.6934 | |
| 302 | T | A | -0.9091 | |
| 303 | E | A | -1.7590 | |
| 304 | I | A | 0.0000 | |
| 305 | Q | A | -1.7978 | |
| 306 | M | A | -1.3988 | |
| 307 | S | A | -0.9288 | |
| 308 | S | A | -0.7686 | |
| 309 | G | A | -1.0209 | |
| 310 | N | A | -0.9630 | |
| 311 | L | A | 0.0000 | |
| 312 | L | A | -0.8341 | |
| 313 | F | A | 0.0000 | |
| 314 | T | A | -0.9327 | |
| 315 | G | A | -1.1647 | |
| 316 | H | A | -1.7108 | |
| 317 | L | A | 0.0000 | |
| 318 | K | A | -2.3749 | |
| 319 | C | A | 0.0000 | |
| 320 | R | A | -2.2815 | |
| 321 | L | A | 0.0000 | |
| 322 | R | A | -2.5195 | |
| 323 | M | A | 0.0000 | |
| 324 | D | A | -2.6443 | |
| 325 | K | A | -3.0233 | |
| 326 | L | A | 0.0000 | |
| 327 | Q | A | -1.9467 | |
| 328 | L | A | -1.0381 | |
| 329 | K | A | -0.7546 | |
| 330 | G | A | 0.0000 | |
| 331 | M | A | 0.1762 | |
| 332 | S | A | 0.1849 | |
| 333 | Y | A | 0.2337 | |
| 334 | S | A | 0.2034 | |
| 335 | M | A | 0.6293 | |
| 336 | C | A | 0.0000 | |
| 337 | T | A | -1.1886 | |
| 338 | G | A | -2.1720 | |
| 339 | K | A | -3.1929 | |
| 340 | F | A | 0.0000 | |
| 341 | K | A | -1.3139 | |
| 342 | V | A | 0.0499 | |
| 343 | V | A | 0.2592 | |
| 344 | K | A | -0.8862 | |
| 345 | E | A | -1.7279 | |
| 346 | I | A | -1.0368 | |
| 347 | A | A | -1.3907 | |
| 348 | E | A | -2.3366 | |
| 349 | T | A | 0.0000 | |
| 350 | Q | A | -2.0094 | |
| 351 | H | A | -1.6645 | |
| 352 | G | A | -1.3049 | |
| 353 | T | A | 0.0000 | |
| 354 | I | A | 0.0000 | |
| 355 | V | A | 0.0000 | |
| 356 | I | A | 0.0000 | |
| 357 | R | A | -0.8150 | |
| 358 | V | A | 0.0000 | |
| 359 | Q | A | -1.8599 | |
| 360 | Y | A | 0.0000 | |
| 361 | E | A | -3.7206 | |
| 362 | G | A | -2.9594 | |
| 363 | D | A | -3.1616 | |
| 364 | G | A | -1.9605 | |
| 365 | S | A | -2.1216 | |
| 366 | P | A | -1.2309 | |
| 367 | C | A | 0.0000 | |
| 368 | K | A | 0.0128 | |
| 369 | I | A | 0.0000 | |
| 370 | P | A | -0.1091 | |
| 371 | F | A | 0.0000 | |
| 372 | E | A | -0.9302 | |
| 373 | I | A | 0.0000 | |
| 374 | M | A | -0.7658 | |
| 375 | D | A | -0.8239 | |
| 376 | L | A | -0.6830 | |
| 377 | E | A | -2.4262 | |
| 378 | K | A | -2.2376 | |
| 379 | R | A | -2.7638 | |
| 380 | H | A | -1.5183 | |
| 381 | V | A | 0.4982 | |
| 382 | L | A | 0.3456 | |
| 383 | G | A | -0.3097 | |
| 384 | R | A | -0.6906 | |
| 385 | L | A | -0.2271 | |
| 386 | I | A | 0.0000 | |
| 387 | T | A | 0.0000 | |
| 388 | V | A | -0.1773 | |
| 389 | N | A | -0.2198 | |
| 390 | P | A | 0.0000 | |
| 391 | I | A | 0.0000 | |
| 392 | V | A | 0.0000 | |
| 393 | T | A | -1.8526 | |
| 394 | E | A | -3.3780 | |
| 395 | K | A | -4.0540 | |
| 396 | D | A | -3.3932 | |
| 397 | S | A | -2.5267 | |
| 398 | P | A | -1.8451 | |
| 399 | V | A | 0.0000 | |
| 400 | N | A | 0.0000 | |
| 401 | I | A | 0.0000 | |
| 402 | E | A | 0.0000 | |
| 403 | A | A | 0.0000 | |
| 404 | E | A | -0.7142 | |
| 405 | P | A | 0.0000 | |
| 406 | P | A | 0.3999 | |
| 407 | F | A | 1.3205 | |
| 408 | G | A | 0.5339 | |
| 409 | D | A | 0.0775 | |
| 410 | S | A | 0.0000 | |
| 411 | Y | A | -0.2940 | |
| 412 | I | A | 0.0000 | |
| 413 | I | A | 0.0000 | |
| 414 | I | A | 0.0000 | |
| 415 | G | A | 0.0000 | |
| 416 | V | A | -0.8738 | |
| 417 | E | A | -2.2229 | |
| 418 | P | A | -1.7933 | |
| 419 | G | A | -1.9889 | |
| 420 | Q | A | -1.7640 | |
| 421 | L | A | -1.2457 | |
| 422 | K | A | -1.6151 | |
| 423 | L | A | -0.9385 | |
| 424 | N | A | -0.8021 | |
| 425 | W | A | 0.0206 | |
| 426 | F | A | 1.1618 | |
| 427 | K | A | -0.0440 | |
| 428 | K | A | -1.1792 | |
| 429 | G | A | -0.5967 |
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 | -0.522 | 5.7682 | View | CSV | PDB |
| 4.5 | -0.5875 | 5.7682 | View | CSV | PDB |
| 5.0 | -0.6677 | 5.7682 | View | CSV | PDB |
| 5.5 | -0.7449 | 5.7682 | View | CSV | PDB |
| 6.0 | -0.8003 | 5.7682 | View | CSV | PDB |
| 6.5 | -0.8208 | 5.7682 | View | CSV | PDB |
| 7.0 | -0.8073 | 5.7682 | View | CSV | PDB |
| 7.5 | -0.7719 | 5.7682 | View | CSV | PDB |
| 8.0 | -0.7256 | 5.7682 | View | CSV | PDB |
| 8.5 | -0.6724 | 5.7682 | View | CSV | PDB |
| 9.0 | -0.6128 | 5.7682 | 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