| Chain sequence(s) |
A: AVVFSENFDSGIGQFTPTGTVTTGTYGARMAGSYGGTDGAITSRAISTVGYTGLTLTYTRTTTALDSGEAGHLEYSTNGTTYTSLGSTQSASGPITVTLPAALENQAALRLRWRIDASSSSEYYTVDTILLEGTGGEPCQVNCEPTGNQYQRGPAPTATTLQAAMGPFAVASSVVSSTAAQGYGGGTIYYPTNTTEGPFAAIAVVPGFVSPQSSIQQWGPRLASWGFVVITITTNSGSDQPASRATQLEAALDQVVGYSNSSTHVIRGKVDPTRLGAAGWSMGGGGTLILLDREPTKLKAGMTFAPWNSSTNFSGVNQPALIFACENDGTAPVSSHAYPFYVSMPNTNDKAFAEVNGGGHSCANDPRNNSGILGRYGVSWMKRFLDNDTRFNDFLCGSPHQTIVSGSTFSRYLSTCPY
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 globular. Max 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 (00:02:20)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/cb55c8dfdf35dbb/tmp/folded.pdb (00:02:20)
[INFO] Main: Simulation completed successfully. (00:04:58)
|
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 | A | A | -0.4240 | |
| 2 | V | A | -0.0994 | |
| 3 | V | A | 0.0000 | |
| 4 | F | A | 0.0000 | |
| 5 | S | A | 0.0000 | |
| 6 | E | A | 0.0000 | |
| 7 | N | A | -0.9735 | |
| 8 | F | A | 0.0000 | |
| 9 | D | A | -2.0456 | |
| 10 | S | A | -1.3960 | |
| 11 | G | A | -0.7578 | |
| 12 | I | A | -0.2366 | |
| 13 | G | A | -0.9632 | |
| 14 | Q | A | -0.6671 | |
| 15 | F | A | 0.0000 | |
| 16 | T | A | -0.2775 | |
| 17 | P | A | -0.2543 | |
| 18 | T | A | -0.4050 | |
| 19 | G | A | -0.6556 | |
| 20 | T | A | -0.3456 | |
| 21 | V | A | -0.0064 | |
| 22 | T | A | 0.0002 | |
| 23 | T | A | -0.4057 | |
| 24 | G | A | -0.5836 | |
| 25 | T | A | -0.4645 | |
| 26 | Y | A | -0.0681 | |
| 27 | G | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | R | A | -0.3534 | |
| 30 | M | A | 0.0000 | |
| 31 | A | A | 0.0000 | |
| 32 | G | A | 0.0000 | |
| 33 | S | A | -0.2212 | |
| 34 | Y | A | 0.7632 | |
| 35 | G | A | -0.1458 | |
| 36 | G | A | -0.5104 | |
| 37 | T | A | -0.6344 | |
| 38 | D | A | -0.8159 | |
| 39 | G | A | 0.0000 | |
| 40 | A | A | 0.0000 | |
| 41 | I | A | 0.0000 | |
| 42 | T | A | -0.5879 | |
| 43 | S | A | 0.0000 | |
| 44 | R | A | -0.8550 | |
| 45 | A | A | -0.6882 | |
| 46 | I | A | 0.0000 | |
| 47 | S | A | -0.2965 | |
| 48 | T | A | 0.0000 | |
| 49 | V | A | -0.4338 | |
| 50 | G | A | -1.1072 | |
| 51 | Y | A | 0.0000 | |
| 52 | T | A | -0.8427 | |
| 53 | G | A | -0.7818 | |
| 54 | L | A | 0.0000 | |
| 55 | T | A | -0.3062 | |
| 56 | L | A | 0.0000 | |
| 57 | T | A | -0.0134 | |
| 58 | Y | A | 0.0000 | |
| 59 | T | A | -0.3125 | |
| 60 | R | A | -0.5062 | |
| 61 | T | A | -0.4720 | |
| 62 | T | A | -0.4098 | |
| 63 | T | A | -0.3992 | |
| 64 | A | A | -0.6296 | |
| 65 | L | A | 0.0000 | |
| 66 | D | A | -2.3169 | |
| 67 | S | A | -1.5275 | |
| 68 | G | A | -1.4771 | |
| 69 | E | A | -1.7851 | |
| 70 | A | A | -1.5314 | |
| 71 | G | A | 0.0000 | |
| 72 | H | A | -0.9903 | |
| 73 | L | A | 0.0000 | |
| 74 | E | A | -0.4265 | |
| 75 | Y | A | -0.2734 | |
| 76 | S | A | 0.0000 | |
| 77 | T | A | -0.8431 | |
| 78 | N | A | -1.4779 | |
| 79 | G | A | -1.0159 | |
| 80 | T | A | -0.5848 | |
| 81 | T | A | -0.3439 | |
| 82 | Y | A | -0.1545 | |
| 83 | T | A | -0.0217 | |
| 84 | S | A | -0.2213 | |
| 85 | L | A | 0.0099 | |
| 86 | G | A | -0.3172 | |
| 87 | S | A | -0.8499 | |
| 88 | T | A | -0.7853 | |
| 89 | Q | A | -1.7563 | |
| 90 | S | A | -1.0074 | |
| 91 | A | A | -0.5413 | |
| 92 | S | A | -0.4174 | |
| 93 | G | A | -0.3814 | |
| 94 | P | A | -0.2870 | |
| 95 | I | A | 0.2404 | |
| 96 | T | A | 0.2282 | |
| 97 | V | A | 0.3121 | |
| 98 | T | A | -0.1117 | |
| 99 | L | A | 0.0000 | |
| 100 | P | A | -0.1348 | |
| 101 | A | A | -0.3656 | |
| 102 | A | A | -0.3168 | |
| 103 | L | A | 0.0000 | |
| 104 | E | A | -0.9946 | |
| 105 | N | A | -1.2371 | |
| 106 | Q | A | -0.9284 | |
| 107 | A | A | -0.4477 | |
| 108 | A | A | -0.6626 | |
| 109 | L | A | 0.0000 | |
| 110 | R | A | -0.9765 | |
| 111 | L | A | 0.0000 | |
| 112 | R | A | -0.6776 | |
| 113 | W | A | 0.0000 | |
| 114 | R | A | -1.0842 | |
| 115 | I | A | 0.0000 | |
| 116 | D | A | -1.7463 | |
| 117 | A | A | 0.0000 | |
| 118 | S | A | -0.5550 | |
| 119 | S | A | -0.3529 | |
| 120 | S | A | -0.1937 | |
| 121 | S | A | -0.3587 | |
| 122 | E | A | -0.7131 | |
| 123 | Y | A | -0.1829 | |
| 124 | Y | A | 0.0000 | |
| 125 | T | A | 0.0000 | |
| 126 | V | A | 0.0000 | |
| 127 | D | A | -0.6760 | |
| 128 | T | A | -0.4966 | |
| 129 | I | A | 0.0000 | |
| 130 | L | A | -0.0773 | |
| 131 | L | A | 0.0000 | |
| 132 | E | A | -0.6925 | |
| 133 | G | A | 0.0000 | |
| 134 | T | A | -0.6779 | |
| 135 | G | A | -1.1570 | |
| 136 | G | A | -1.4923 | |
| 137 | E | A | -2.1622 | |
| 138 | P | A | -1.1919 | |
| 139 | C | A | -0.3491 | |
| 140 | Q | A | -0.3120 | |
| 141 | V | A | 1.0705 | |
| 142 | N | A | 0.1185 | |
| 143 | C | A | 0.0630 | |
| 144 | E | A | -0.5667 | |
| 145 | P | A | -0.4144 | |
| 146 | T | A | -0.8683 | |
| 147 | G | A | -0.8379 | |
| 148 | N | A | 0.0000 | |
| 149 | Q | A | -1.3766 | |
| 150 | Y | A | -0.8211 | |
| 151 | Q | A | -0.6034 | |
| 152 | R | A | 0.0000 | |
| 153 | G | A | -0.1727 | |
| 154 | P | A | -0.1715 | |
| 155 | A | A | -0.3836 | |
| 156 | P | A | -0.4423 | |
| 157 | T | A | -0.3183 | |
| 158 | A | A | -0.2800 | |
| 159 | T | A | -0.1971 | |
| 160 | T | A | -0.1507 | |
| 161 | L | A | 0.0000 | |
| 162 | Q | A | -0.7943 | |
| 163 | A | A | -0.3560 | |
| 164 | A | A | -0.3971 | |
| 165 | M | A | 0.2261 | |
| 166 | G | A | 0.0517 | |
| 167 | P | A | -0.1082 | |
| 168 | F | A | 0.0000 | |
| 169 | A | A | 0.0876 | |
| 170 | V | A | 0.3165 | |
| 171 | A | A | 0.2699 | |
| 172 | S | A | 0.5617 | |
| 173 | S | A | 1.0652 | |
| 174 | V | A | 1.6680 | |
| 175 | V | A | 0.0000 | |
| 176 | S | A | 0.1019 | |
| 177 | S | A | -0.5364 | |
| 178 | T | A | -0.4015 | |
| 179 | A | A | -0.2587 | |
| 180 | A | A | -0.7776 | |
| 181 | Q | A | -1.7146 | |
| 182 | G | A | -1.5768 | |
| 183 | Y | A | 0.0000 | |
| 184 | G | A | -1.0912 | |
| 185 | G | A | 0.0000 | |
| 186 | G | A | 0.0000 | |
| 187 | T | A | 0.5639 | |
| 188 | I | A | 0.0000 | |
| 189 | Y | A | 0.3526 | |
| 190 | Y | A | 0.3436 | |
| 191 | P | A | 0.0000 | |
| 192 | T | A | -0.1144 | |
| 193 | N | A | -0.9862 | |
| 194 | T | A | -1.0760 | |
| 195 | T | A | -0.7613 | |
| 196 | E | A | -1.1854 | |
| 197 | G | A | -0.9435 | |
| 198 | P | A | -0.7179 | |
| 199 | F | A | 0.0000 | |
| 200 | A | A | 0.0000 | |
| 201 | A | A | 0.0000 | |
| 202 | I | A | 0.0000 | |
| 203 | A | A | 0.0000 | |
| 204 | V | A | 0.0000 | |
| 205 | V | A | 0.0000 | |
| 206 | P | A | 0.0000 | |
| 207 | G | A | 0.0000 | |
| 208 | F | A | 1.6110 | |
| 209 | V | A | 2.0279 | |
| 210 | S | A | 0.9128 | |
| 211 | P | A | -0.0232 | |
| 212 | Q | A | -0.6533 | |
| 213 | S | A | -0.7055 | |
| 214 | S | A | -0.5911 | |
| 215 | I | A | 0.0000 | |
| 216 | Q | A | -0.9930 | |
| 217 | Q | A | -1.0364 | |
| 218 | W | A | 0.0000 | |
| 219 | G | A | 0.0000 | |
| 220 | P | A | 0.0001 | |
| 221 | R | A | 0.0000 | |
| 222 | L | A | 0.0000 | |
| 223 | A | A | 0.0000 | |
| 224 | S | A | 0.0000 | |
| 225 | W | A | 0.0000 | |
| 226 | G | A | 0.0000 | |
| 227 | F | A | 0.0000 | |
| 228 | V | A | 0.0000 | |
| 229 | V | A | 0.0000 | |
| 230 | I | A | 0.0000 | |
| 231 | T | A | 0.0000 | |
| 232 | I | A | 0.0000 | |
| 233 | T | A | -0.5976 | |
| 234 | T | A | 0.0000 | |
| 235 | N | A | -1.5925 | |
| 236 | S | A | -0.6770 | |
| 237 | G | A | 0.2350 | |
| 238 | S | A | -0.0358 | |
| 239 | D | A | -0.6379 | |
| 240 | Q | A | -0.9589 | |
| 241 | P | A | 0.0000 | |
| 242 | A | A | -0.2560 | |
| 243 | S | A | -0.6514 | |
| 244 | R | A | 0.0000 | |
| 245 | A | A | 0.0000 | |
| 246 | T | A | -0.4842 | |
| 247 | Q | A | 0.0000 | |
| 248 | L | A | 0.0000 | |
| 249 | E | A | -1.1988 | |
| 250 | A | A | -1.2948 | |
| 251 | A | A | 0.0000 | |
| 252 | L | A | 0.0000 | |
| 253 | D | A | -2.1451 | |
| 254 | Q | A | 0.0000 | |
| 255 | V | A | 0.0000 | |
| 256 | V | A | -1.1719 | |
| 257 | G | A | -1.3576 | |
| 258 | Y | A | -0.9079 | |
| 259 | S | A | 0.0000 | |
| 260 | N | A | -2.0581 | |
| 261 | S | A | -1.1906 | |
| 262 | S | A | -0.9020 | |
| 263 | T | A | -0.3824 | |
| 264 | H | A | -0.2658 | |
| 265 | V | A | 1.0254 | |
| 266 | I | A | 0.0000 | |
| 267 | R | A | -2.0205 | |
| 268 | G | A | -1.5346 | |
| 269 | K | A | 0.0000 | |
| 270 | V | A | 0.0000 | |
| 271 | D | A | 0.0000 | |
| 272 | P | A | -0.6841 | |
| 273 | T | A | -0.3669 | |
| 274 | R | A | 0.0000 | |
| 275 | L | A | 0.0000 | |
| 276 | G | A | 0.0000 | |
| 277 | A | A | 0.0000 | |
| 278 | A | A | 0.0000 | |
| 279 | G | A | 0.0000 | |
| 280 | W | A | 0.2487 | |
| 281 | S | A | 0.0000 | |
| 282 | M | A | 0.4130 | |
| 283 | G | A | 0.0000 | |
| 284 | G | A | 0.0000 | |
| 285 | G | A | 0.0000 | |
| 286 | G | A | 0.0000 | |
| 287 | T | A | 0.0000 | |
| 288 | L | A | 0.0000 | |
| 289 | I | A | -0.8288 | |
| 290 | L | A | 0.0000 | |
| 291 | L | A | 0.0000 | |
| 292 | D | A | -2.4395 | |
| 293 | R | A | -2.6884 | |
| 294 | E | A | -2.1104 | |
| 295 | P | A | -1.9016 | |
| 296 | T | A | -1.2338 | |
| 297 | K | A | -1.3429 | |
| 298 | L | A | 0.0000 | |
| 299 | K | A | -1.2231 | |
| 300 | A | A | 0.0000 | |
| 301 | G | A | 0.0000 | |
| 302 | M | A | 0.0000 | |
| 303 | T | A | 0.0000 | |
| 304 | F | A | 0.0000 | |
| 305 | A | A | 0.0000 | |
| 306 | P | A | 0.0000 | |
| 307 | W | A | 0.1784 | |
| 308 | N | A | 0.0000 | |
| 309 | S | A | -0.5328 | |
| 310 | S | A | -0.6783 | |
| 311 | T | A | -0.5582 | |
| 312 | N | A | -1.2444 | |
| 313 | F | A | 0.0000 | |
| 314 | S | A | -1.0238 | |
| 315 | G | A | -1.6317 | |
| 316 | V | A | 0.0000 | |
| 317 | N | A | -2.0651 | |
| 318 | Q | A | -1.4530 | |
| 319 | P | A | -0.6864 | |
| 320 | A | A | 0.0000 | |
| 321 | L | A | 0.0000 | |
| 322 | I | A | 0.0000 | |
| 323 | F | A | 0.0000 | |
| 324 | A | A | 0.0000 | |
| 325 | C | A | 0.0000 | |
| 326 | E | A | -2.0564 | |
| 327 | N | A | -2.2012 | |
| 328 | D | A | 0.0000 | |
| 329 | G | A | -1.0730 | |
| 330 | T | A | -0.5613 | |
| 331 | A | A | 0.0000 | |
| 332 | P | A | -0.7700 | |
| 333 | V | A | 0.0000 | |
| 334 | S | A | -0.3120 | |
| 335 | S | A | -0.2792 | |
| 336 | H | A | -0.2718 | |
| 337 | A | A | 0.0000 | |
| 338 | Y | A | 0.8343 | |
| 339 | P | A | 0.4228 | |
| 340 | F | A | 0.0000 | |
| 341 | Y | A | 0.0000 | |
| 342 | V | A | 1.4954 | |
| 343 | S | A | 0.1633 | |
| 344 | M | A | 0.0000 | |
| 345 | P | A | -0.8577 | |
| 346 | N | A | -1.3342 | |
| 347 | T | A | -1.0199 | |
| 348 | N | A | 0.0000 | |
| 349 | D | A | -0.9000 | |
| 350 | K | A | 0.0000 | |
| 351 | A | A | 0.0000 | |
| 352 | F | A | 0.0000 | |
| 353 | A | A | 0.0000 | |
| 354 | E | A | 0.0000 | |
| 355 | V | A | 0.0000 | |
| 356 | N | A | -1.7582 | |
| 357 | G | A | -1.5796 | |
| 358 | G | A | -1.4831 | |
| 359 | G | A | -1.3632 | |
| 360 | H | A | -0.8741 | |
| 361 | S | A | -0.4056 | |
| 362 | C | A | -0.8698 | |
| 363 | A | A | 0.0000 | |
| 364 | N | A | -0.8243 | |
| 365 | D | A | -1.4063 | |
| 366 | P | A | 0.0000 | |
| 367 | R | A | -2.4783 | |
| 368 | N | A | -1.9912 | |
| 369 | N | A | -1.6193 | |
| 370 | S | A | -1.2775 | |
| 371 | G | A | 0.0000 | |
| 372 | I | A | 0.0000 | |
| 373 | L | A | 0.0000 | |
| 374 | G | A | 0.0000 | |
| 375 | R | A | 0.0000 | |
| 376 | Y | A | 0.0000 | |
| 377 | G | A | 0.0000 | |
| 378 | V | A | 0.0000 | |
| 379 | S | A | 0.0000 | |
| 380 | W | A | 0.0000 | |
| 381 | M | A | 0.0000 | |
| 382 | K | A | 0.0000 | |
| 383 | R | A | -0.6790 | |
| 384 | F | A | -0.5864 | |
| 385 | L | A | 0.0000 | |
| 386 | D | A | 0.0000 | |
| 387 | N | A | -1.5649 | |
| 388 | D | A | 0.0000 | |
| 389 | T | A | -0.8702 | |
| 390 | R | A | -1.0008 | |
| 391 | F | A | 0.0000 | |
| 392 | N | A | -1.2136 | |
| 393 | D | A | -1.8239 | |
| 394 | F | A | 0.0000 | |
| 395 | L | A | 0.0000 | |
| 396 | C | A | -0.7262 | |
| 397 | G | A | -1.1888 | |
| 398 | S | A | -0.9732 | |
| 399 | P | A | -0.8258 | |
| 400 | H | A | 0.0000 | |
| 401 | Q | A | -1.2488 | |
| 402 | T | A | -0.5628 | |
| 403 | I | A | -0.1135 | |
| 404 | V | A | 0.0185 | |
| 405 | S | A | -0.4599 | |
| 406 | G | A | -0.5279 | |
| 407 | S | A | -0.6743 | |
| 408 | T | A | 0.0000 | |
| 409 | F | A | 0.0000 | |
| 410 | S | A | -0.9701 | |
| 411 | R | A | -0.6387 | |
| 412 | Y | A | 0.1961 | |
| 413 | L | A | 0.6502 | |
| 414 | S | A | -0.0354 | |
| 415 | T | A | -0.3295 | |
| 416 | C | A | 0.0692 | |
| 417 | P | A | -0.2764 | |
| 418 | Y | A | -0.0236 |
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 | -0.139 | 2.9792 | View | CSV | PDB |
| 4.5 | -0.1587 | 2.9672 | View | CSV | PDB |
| 5.0 | -0.1833 | 2.9549 | View | CSV | PDB |
| 5.5 | -0.2098 | 2.9425 | View | CSV | PDB |
| 6.0 | -0.2357 | 2.9301 | View | CSV | PDB |
| 6.5 | -0.2592 | 2.9178 | View | CSV | PDB |
| 7.0 | -0.2792 | 2.9059 | View | CSV | PDB |
| 7.5 | -0.2965 | 2.895 | View | CSV | PDB |
| 8.0 | -0.3119 | 2.8864 | View | CSV | PDB |
| 8.5 | -0.3251 | 2.8811 | View | CSV | PDB |
| 9.0 | -0.3351 | 2.8786 | 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