| Chain sequence(s) |
A: KKPAKPKCPAVCTCTKDNALCENARSIPRTVPPDVISLSFVRSGFTEISEGSFLFTPSLQLLLFTSNSFDVISDDAFIGLPHLEYLFIENNNIKSISRHTFRGLKSLIHLSLANNNLQTLPKDIFKGLDSLTNVDLRGNSFNCDCKLKWLVEWLGHTNATVEDIYCEGPPEYKKRKINSLSSKDFDCIITEFAKSQDLPYQSLSIDTFSYLNDEYVVIAQPFTGKCIFLEWDHVEKTFRNYDNITGTSTVVCKPIVIETQLYVIVAQLFGGSHIYKRDSFANKFIKIQDIEILKIRKPNDIETFKIENNWYFVVADSSKAGFTTIYKWNGNGFYSHQSLHAWYRDTDVEYLEIVRTPQTLRTPHLILSSSSQRPVIYQWNKATQLFTNQTDIPNMEDVYAVKHFSVKGDVYICLTRFIGDSKVMKWGGSSFQDIQRMPSRGSMVFQPLQINNYQYAILGSDYSFTQVYNWDAEKAKFVKFQELNVQAPRSFTHVSINKRNFLFASSFKGNTQIYKHVIVDLSA
C: DIQMTQSPSSLSASVGDRVTITCRASQNITRFLSWYQHNPGKGPNLLIYAASSLHSGVPSRFSGGGYGTDFTLTISNLQPEDFATYYCQQSHTTPPWTFGQGTKVDIK B: QVQLVESGGGVVQPGRSLRLSCAASGFTFRSYGIHWVRQAPGKGLEWVAGMWQDGENTHYRDSLKGRFTISRDNSKNTVDLQMNSLRVEDTAVYYCARELWFGKLRGMDVWGQGTTVTVSS input PDB |
| Selected Chain(s) | A,B,C |
| 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 all 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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:21:50)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1ff26eec6e8af/tmp/folded.pdb (00:21:50)
[INFO] Main: Simulation completed successfully. (00:26:38)
|
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 | K | A | -2.5747 | |
| 2 | K | A | -2.8747 | |
| 3 | P | A | -1.9538 | |
| 4 | A | A | -1.9122 | |
| 5 | K | A | -2.4761 | |
| 6 | P | A | -1.9430 | |
| 7 | K | A | -2.0671 | |
| 8 | C | A | -0.6141 | |
| 9 | P | A | -0.2956 | |
| 10 | A | A | 0.1857 | |
| 11 | V | A | 0.2966 | |
| 12 | C | A | 0.0000 | |
| 13 | T | A | 0.2985 | |
| 14 | C | A | -0.4321 | |
| 15 | T | A | 0.0000 | |
| 16 | K | A | -2.7254 | |
| 17 | D | A | -2.0945 | |
| 18 | N | A | 0.0000 | |
| 19 | A | A | 0.0000 | |
| 20 | L | A | 0.4578 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | -1.6506 | |
| 23 | N | A | -2.1638 | |
| 24 | A | A | 0.0000 | |
| 25 | R | A | -2.4972 | |
| 26 | S | A | -1.6026 | |
| 27 | I | A | 0.0000 | |
| 28 | P | A | -0.9621 | |
| 29 | R | A | -1.4771 | |
| 30 | T | A | -1.1503 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | P | A | -1.2077 | |
| 34 | D | A | -2.2410 | |
| 35 | V | A | 0.0000 | |
| 36 | I | A | -0.9702 | |
| 37 | S | A | 0.0000 | |
| 38 | L | A | 0.0000 | |
| 39 | S | A | 0.0000 | |
| 40 | F | A | 0.0000 | |
| 41 | V | A | -1.2604 | |
| 42 | R | A | -2.6073 | |
| 43 | S | A | -2.0872 | |
| 44 | G | A | -2.2057 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -1.6741 | |
| 47 | E | A | -1.8653 | |
| 48 | I | A | 0.0000 | |
| 49 | S | A | -1.6058 | |
| 50 | E | A | -2.0987 | |
| 51 | G | A | 0.0000 | |
| 52 | S | A | -0.4833 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | 1.3816 | |
| 55 | F | A | 0.8371 | |
| 56 | T | A | 0.0000 | |
| 57 | P | A | -0.0360 | |
| 58 | S | A | -0.8162 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -0.9941 | |
| 61 | L | A | 0.0000 | |
| 62 | L | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | F | A | 0.0000 | |
| 65 | T | A | -0.7481 | |
| 66 | S | A | -1.2274 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | -1.7139 | |
| 69 | F | A | 0.0000 | |
| 70 | D | A | -1.9789 | |
| 71 | V | A | -1.1448 | |
| 72 | I | A | 0.0000 | |
| 73 | S | A | -1.6710 | |
| 74 | D | A | -2.2091 | |
| 75 | D | A | -1.8885 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | -0.1983 | |
| 79 | G | A | 0.1250 | |
| 80 | L | A | 0.0000 | |
| 81 | P | A | -1.2682 | |
| 82 | H | A | -1.6892 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -1.1006 | |
| 85 | Y | A | -0.3729 | |
| 86 | L | A | 0.0000 | |
| 87 | F | A | 0.0000 | |
| 88 | I | A | 0.0000 | |
| 89 | E | A | 0.0000 | |
| 90 | N | A | -1.2487 | |
| 91 | N | A | 0.0000 | |
| 92 | N | A | -2.3085 | |
| 93 | I | A | 0.0000 | |
| 94 | K | A | -2.6482 | |
| 95 | S | A | -1.6412 | |
| 96 | I | A | 0.0000 | |
| 97 | S | A | -1.2259 | |
| 98 | R | A | -2.5340 | |
| 99 | H | A | -2.3515 | |
| 100 | T | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | R | A | -2.3656 | |
| 103 | G | A | -1.4537 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -2.7724 | |
| 106 | S | A | -1.7001 | |
| 107 | L | A | 0.0000 | |
| 108 | I | A | -0.4422 | |
| 109 | H | A | -0.2272 | |
| 110 | L | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | A | A | 0.0000 | |
| 114 | N | A | -1.4915 | |
| 115 | N | A | 0.0000 | |
| 116 | N | A | -2.4763 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -2.0829 | |
| 119 | T | A | -1.5541 | |
| 120 | L | A | 0.0000 | |
| 121 | P | A | -1.3835 | |
| 122 | K | A | -1.8820 | |
| 123 | D | A | -1.7867 | |
| 124 | I | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | K | A | -2.8926 | |
| 127 | G | A | -2.6312 | |
| 128 | L | A | 0.0000 | |
| 129 | D | A | -2.8182 | |
| 130 | S | A | -1.5991 | |
| 131 | L | A | 0.0000 | |
| 132 | T | A | -0.6944 | |
| 133 | N | A | -0.7260 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | R | A | -1.0412 | |
| 138 | G | A | -1.0484 | |
| 139 | N | A | 0.0000 | |
| 140 | S | A | -1.4518 | |
| 141 | F | A | 0.0000 | |
| 142 | N | A | -1.6552 | |
| 143 | C | A | 0.0000 | |
| 144 | D | A | -1.4781 | |
| 145 | C | A | -1.3893 | |
| 146 | K | A | -2.0038 | |
| 147 | L | A | 0.0000 | |
| 148 | K | A | -1.7735 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | E | A | -1.5963 | |
| 153 | W | A | -1.2904 | |
| 154 | L | A | -0.8652 | |
| 155 | G | A | -1.4281 | |
| 156 | H | A | -1.6449 | |
| 157 | T | A | -1.4949 | |
| 158 | N | A | -1.8031 | |
| 159 | A | A | 0.0000 | |
| 160 | T | A | -0.7969 | |
| 161 | V | A | -0.9081 | |
| 162 | E | A | -1.5630 | |
| 163 | D | A | -1.6598 | |
| 164 | I | A | 0.0000 | |
| 165 | Y | A | -1.5796 | |
| 166 | C | A | 0.0000 | |
| 167 | E | A | -2.8588 | |
| 168 | G | A | -2.3848 | |
| 169 | P | A | -1.7948 | |
| 170 | P | A | -2.1489 | |
| 171 | E | A | -2.8741 | |
| 172 | Y | A | -2.7321 | |
| 173 | K | A | -3.9054 | |
| 174 | K | A | -3.6813 | |
| 175 | R | A | -3.3789 | |
| 176 | K | A | -2.1856 | |
| 177 | I | A | 0.0000 | |
| 178 | N | A | -1.3146 | |
| 179 | S | A | -0.9103 | |
| 180 | L | A | -1.2229 | |
| 181 | S | A | -1.5038 | |
| 182 | S | A | -1.9817 | |
| 183 | K | A | -2.9633 | |
| 184 | D | A | -2.7943 | |
| 185 | F | A | 0.0000 | |
| 186 | D | A | -2.0229 | |
| 187 | C | A | 0.0000 | |
| 188 | I | A | 1.9514 | |
| 189 | I | A | 1.8199 | |
| 190 | T | A | 1.2795 | |
| 191 | E | A | -0.3841 | |
| 192 | F | A | 0.0000 | |
| 193 | A | A | -1.0390 | |
| 194 | K | A | -2.3539 | |
| 195 | S | A | -1.6178 | |
| 196 | Q | A | -1.3363 | |
| 197 | D | A | -1.6756 | |
| 198 | L | A | 0.0000 | |
| 199 | P | A | -0.8220 | |
| 200 | Y | A | -0.5221 | |
| 201 | Q | A | -0.7317 | |
| 202 | S | A | 0.0000 | |
| 203 | L | A | 0.2106 | |
| 204 | S | A | -0.1217 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -0.4176 | |
| 207 | T | A | -0.4143 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.5483 | |
| 210 | Y | A | 0.0000 | |
| 211 | L | A | 0.5482 | |
| 212 | N | A | -1.0495 | |
| 213 | D | A | -1.3853 | |
| 214 | E | A | -1.3776 | |
| 215 | Y | A | 0.0000 | |
| 216 | V | A | 0.0000 | |
| 217 | V | A | 0.0000 | |
| 218 | I | A | 0.0000 | |
| 219 | A | A | 0.0000 | |
| 220 | Q | A | 0.0000 | |
| 221 | P | A | 0.8562 | |
| 222 | F | A | 1.8127 | |
| 223 | T | A | 0.6007 | |
| 224 | G | A | 0.0000 | |
| 225 | K | A | -0.5365 | |
| 226 | C | A | 0.0000 | |
| 227 | I | A | 0.0000 | |
| 228 | F | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | E | A | -1.8620 | |
| 231 | W | A | 0.0000 | |
| 232 | D | A | -2.1321 | |
| 233 | H | A | -1.6685 | |
| 234 | V | A | -0.2420 | |
| 235 | E | A | -2.3715 | |
| 236 | K | A | -2.7025 | |
| 237 | T | A | -2.0202 | |
| 238 | F | A | 0.0000 | |
| 239 | R | A | -2.9584 | |
| 240 | N | A | -2.3497 | |
| 241 | Y | A | -1.2129 | |
| 242 | D | A | -1.5612 | |
| 243 | N | A | -1.3167 | |
| 244 | I | A | 0.0000 | |
| 245 | T | A | -0.5526 | |
| 246 | G | A | -0.0715 | |
| 247 | T | A | 0.5031 | |
| 248 | S | A | 0.0000 | |
| 249 | T | A | 0.0000 | |
| 250 | V | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | C | A | 0.0000 | |
| 253 | K | A | -0.4014 | |
| 254 | P | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | -0.0523 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -1.9444 | |
| 259 | T | A | -0.9468 | |
| 260 | Q | A | -1.0686 | |
| 261 | L | A | 0.0000 | |
| 262 | Y | A | 0.0000 | |
| 263 | V | A | 0.0000 | |
| 264 | I | A | 0.0000 | |
| 265 | V | A | 0.0000 | |
| 266 | A | A | 0.0000 | |
| 267 | Q | A | 0.0000 | |
| 268 | L | A | 0.9825 | |
| 269 | F | A | 1.8655 | |
| 270 | G | A | 0.6788 | |
| 271 | G | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | H | A | -1.2529 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | -0.7481 | |
| 276 | K | A | -0.6873 | |
| 277 | R | A | 0.0000 | |
| 278 | D | A | -0.6928 | |
| 279 | S | A | -0.3042 | |
| 280 | F | A | 1.1083 | |
| 281 | A | A | -0.1521 | |
| 282 | N | A | -1.4485 | |
| 283 | K | A | -1.9970 | |
| 284 | F | A | -1.1072 | |
| 285 | I | A | -0.5742 | |
| 286 | K | A | -1.4973 | |
| 287 | I | A | -0.4926 | |
| 288 | Q | A | -1.3505 | |
| 289 | D | A | -2.2759 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -1.3078 | |
| 292 | I | A | 0.8060 | |
| 293 | L | A | 1.3447 | |
| 294 | K | A | 0.1074 | |
| 295 | I | A | 0.0000 | |
| 296 | R | A | -0.4088 | |
| 297 | K | A | -0.9164 | |
| 298 | P | A | 0.0000 | |
| 299 | N | A | -0.8850 | |
| 300 | D | A | -0.6238 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -0.3386 | |
| 303 | T | A | -0.3048 | |
| 304 | F | A | 0.0000 | |
| 305 | K | A | -1.8365 | |
| 306 | I | A | 0.0000 | |
| 307 | E | A | -2.9779 | |
| 308 | N | A | -2.5922 | |
| 309 | N | A | -2.1704 | |
| 310 | W | A | -1.2192 | |
| 311 | Y | A | 0.0000 | |
| 312 | F | A | 0.0000 | |
| 313 | V | A | 0.0000 | |
| 314 | V | A | 0.0000 | |
| 315 | A | A | 0.0000 | |
| 316 | D | A | 0.0000 | |
| 317 | S | A | -1.2668 | |
| 318 | S | A | -1.3967 | |
| 319 | K | A | -1.5723 | |
| 320 | A | A | -0.5129 | |
| 321 | G | A | 0.0000 | |
| 322 | F | A | 0.2046 | |
| 323 | T | A | 0.0000 | |
| 324 | T | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | K | A | -0.7060 | |
| 328 | W | A | -1.0301 | |
| 329 | N | A | -1.7798 | |
| 330 | G | A | -1.7283 | |
| 331 | N | A | -1.6724 | |
| 332 | G | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | Y | A | 0.2533 | |
| 335 | S | A | -0.2277 | |
| 336 | H | A | -0.2512 | |
| 337 | Q | A | -0.2328 | |
| 338 | S | A | -0.2107 | |
| 339 | L | A | 0.0000 | |
| 340 | H | A | -0.0920 | |
| 341 | A | A | 0.3455 | |
| 342 | W | A | 0.5853 | |
| 343 | Y | A | -0.1483 | |
| 344 | R | A | -1.6836 | |
| 345 | D | A | 0.0000 | |
| 346 | T | A | 0.0000 | |
| 347 | D | A | 0.0000 | |
| 348 | V | A | 0.0000 | |
| 349 | E | A | 0.0000 | |
| 350 | Y | A | -0.3280 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | -1.1040 | |
| 353 | I | A | 0.0000 | |
| 354 | V | A | -0.4629 | |
| 355 | R | A | -0.9320 | |
| 356 | T | A | -0.7566 | |
| 357 | P | A | -0.7878 | |
| 358 | Q | A | -1.1112 | |
| 359 | T | A | -0.1583 | |
| 360 | L | A | 0.5769 | |
| 361 | R | A | -0.6855 | |
| 362 | T | A | -0.8387 | |
| 363 | P | A | -0.7992 | |
| 364 | H | A | 0.0000 | |
| 365 | L | A | 0.0000 | |
| 366 | I | A | 0.0000 | |
| 367 | L | A | 0.0000 | |
| 368 | S | A | 0.0000 | |
| 369 | S | A | 0.0000 | |
| 370 | S | A | -1.6471 | |
| 371 | S | A | -2.0812 | |
| 372 | Q | A | -2.6439 | |
| 373 | R | A | -3.1891 | |
| 374 | P | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | Q | A | -1.1966 | |
| 379 | W | A | 0.0000 | |
| 380 | N | A | -1.4006 | |
| 381 | K | A | -2.1666 | |
| 382 | A | A | -0.9698 | |
| 383 | T | A | -0.7289 | |
| 384 | Q | A | -1.0322 | |
| 385 | L | A | -0.4527 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.0629 | |
| 388 | N | A | -1.9206 | |
| 389 | Q | A | -2.2074 | |
| 390 | T | A | -1.8147 | |
| 391 | D | A | -2.3094 | |
| 392 | I | A | 0.0000 | |
| 393 | P | A | -1.9336 | |
| 394 | N | A | -2.5349 | |
| 395 | M | A | 0.0000 | |
| 396 | E | A | -3.7297 | |
| 397 | D | A | -2.9891 | |
| 398 | V | A | 0.0000 | |
| 399 | Y | A | -0.4788 | |
| 400 | A | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -0.5310 | |
| 403 | H | A | -0.7443 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -1.1434 | |
| 406 | V | A | -1.3576 | |
| 407 | K | A | -2.1326 | |
| 408 | G | A | -1.6855 | |
| 409 | D | A | -1.7060 | |
| 410 | V | A | 0.0000 | |
| 411 | Y | A | 0.0000 | |
| 412 | I | A | 0.0000 | |
| 413 | C | A | 0.0000 | |
| 414 | L | A | 0.0000 | |
| 415 | T | A | 0.0000 | |
| 416 | R | A | -0.3873 | |
| 417 | F | A | 0.8038 | |
| 418 | I | A | 1.1519 | |
| 419 | G | A | -0.4637 | |
| 420 | D | A | -1.4020 | |
| 421 | S | A | 0.0000 | |
| 422 | K | A | 0.0000 | |
| 423 | V | A | 0.0000 | |
| 424 | M | A | 0.0000 | |
| 425 | K | A | -1.4827 | |
| 426 | W | A | 0.0000 | |
| 427 | G | A | -1.1676 | |
| 428 | G | A | -0.9758 | |
| 429 | S | A | -0.7243 | |
| 430 | S | A | -1.1102 | |
| 431 | F | A | 0.0000 | |
| 432 | Q | A | -2.0836 | |
| 433 | D | A | -2.1772 | |
| 434 | I | A | -1.2604 | |
| 435 | Q | A | -1.6720 | |
| 436 | R | A | -2.3793 | |
| 437 | M | A | 0.0000 | |
| 438 | P | A | -1.1339 | |
| 439 | S | A | 0.0000 | |
| 440 | R | A | -0.8890 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | M | A | 0.2787 | |
| 444 | V | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | Q | A | -0.3741 | |
| 447 | P | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | Q | A | -1.6666 | |
| 450 | I | A | 0.0000 | |
| 451 | N | A | -2.2852 | |
| 452 | N | A | -1.9548 | |
| 453 | Y | A | -1.0823 | |
| 454 | Q | A | 0.0000 | |
| 455 | Y | A | 0.0000 | |
| 456 | A | A | 0.0000 | |
| 457 | I | A | 0.0000 | |
| 458 | L | A | 0.0000 | |
| 459 | G | A | 0.0000 | |
| 460 | S | A | 0.0000 | |
| 461 | D | A | -0.3388 | |
| 462 | Y | A | 0.4220 | |
| 463 | S | A | 0.0383 | |
| 464 | F | A | 0.2378 | |
| 465 | T | A | 0.0000 | |
| 466 | Q | A | -0.8700 | |
| 467 | V | A | 0.0000 | |
| 468 | Y | A | 0.0000 | |
| 469 | N | A | -0.5704 | |
| 470 | W | A | 0.0000 | |
| 471 | D | A | -1.6774 | |
| 472 | A | A | -1.8171 | |
| 473 | E | A | -2.8385 | |
| 474 | K | A | -2.8529 | |
| 475 | A | A | -1.7201 | |
| 476 | K | A | -1.6598 | |
| 477 | F | A | 0.0000 | |
| 478 | V | A | -0.6210 | |
| 479 | K | A | -1.5006 | |
| 480 | F | A | -0.7378 | |
| 481 | Q | A | -1.1503 | |
| 482 | E | A | -1.7673 | |
| 483 | L | A | 0.0000 | |
| 484 | N | A | -1.6483 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -1.8715 | |
| 487 | A | A | 0.0000 | |
| 488 | P | A | 0.0000 | |
| 489 | R | A | -0.4222 | |
| 490 | S | A | -0.1193 | |
| 491 | F | A | 0.0000 | |
| 492 | T | A | -0.2509 | |
| 493 | H | A | -0.5848 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -1.4190 | |
| 496 | I | A | 0.0000 | |
| 497 | N | A | -2.6496 | |
| 498 | K | A | -2.8527 | |
| 499 | R | A | -2.0574 | |
| 500 | N | A | -1.4121 | |
| 501 | F | A | 0.0000 | |
| 502 | L | A | 0.0000 | |
| 503 | F | A | 0.0000 | |
| 504 | A | A | 0.0000 | |
| 505 | S | A | 0.0000 | |
| 506 | S | A | 0.0000 | |
| 507 | F | A | -0.6487 | |
| 508 | K | A | -2.1419 | |
| 509 | G | A | -1.8161 | |
| 510 | N | A | -1.7747 | |
| 511 | T | A | 0.0000 | |
| 512 | Q | A | 0.0000 | |
| 513 | I | A | 0.0000 | |
| 514 | Y | A | 0.0000 | |
| 515 | K | A | -0.9890 | |
| 516 | H | A | 0.0000 | |
| 517 | V | A | 0.9248 | |
| 518 | I | A | 2.5158 | |
| 519 | V | A | 1.9811 | |
| 520 | D | A | 0.9146 | |
| 521 | L | A | 0.4590 | |
| 522 | S | A | 0.0000 | |
| 523 | A | A | -0.1556 | |
| 1 | Q | B | -1.4079 | |
| 2 | V | B | -0.7716 | |
| 3 | Q | B | -1.0515 | |
| 4 | L | B | 0.0000 | |
| 5 | V | B | 0.2974 | |
| 6 | E | B | 0.0000 | |
| 7 | S | B | -0.5577 | |
| 8 | G | B | -0.8935 | |
| 9 | G | B | -0.2804 | |
| 10 | G | B | 0.4280 | |
| 11 | V | B | 1.4316 | |
| 12 | V | B | -0.1243 | |
| 13 | Q | B | -1.4843 | |
| 14 | P | B | -1.6409 | |
| 15 | G | B | -1.9304 | |
| 16 | R | B | -2.6715 | |
| 17 | S | B | -1.8689 | |
| 18 | L | B | -1.0550 | |
| 19 | R | B | -1.5073 | |
| 20 | L | B | 0.0000 | |
| 21 | S | B | -0.5288 | |
| 22 | C | B | 0.0000 | |
| 23 | A | B | -0.3823 | |
| 24 | A | B | 0.0000 | |
| 25 | S | B | -0.9070 | |
| 26 | G | B | -0.9338 | |
| 27 | F | B | -0.5573 | |
| 28 | T | B | -0.8154 | |
| 29 | F | B | 0.0000 | |
| 30 | R | B | -2.5687 | |
| 31 | S | B | 0.0000 | |
| 32 | Y | B | -0.7671 | |
| 33 | G | B | 0.0000 | |
| 34 | I | B | 0.0000 | |
| 35 | H | B | 0.0000 | |
| 36 | W | B | 0.0000 | |
| 37 | V | B | 0.0000 | |
| 38 | R | B | 0.0000 | |
| 39 | Q | B | -0.7999 | |
| 40 | A | B | -1.2124 | |
| 41 | P | B | -1.1851 | |
| 42 | G | B | -1.4507 | |
| 43 | K | B | -2.3760 | |
| 44 | G | B | -1.6193 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -0.9375 | |
| 47 | W | B | 0.0000 | |
| 48 | V | B | 0.0000 | |
| 49 | A | B | 0.0000 | |
| 50 | G | B | 0.0000 | |
| 51 | M | B | 0.0000 | |
| 52 | W | B | 0.0000 | |
| 53 | Q | B | -1.9404 | |
| 54 | D | B | -2.5978 | |
| 55 | G | B | -2.4219 | |
| 56 | E | B | -2.7627 | |
| 57 | N | B | -2.0127 | |
| 58 | T | B | -1.1681 | |
| 59 | H | B | -1.0800 | |
| 60 | Y | B | -1.2950 | |
| 61 | R | B | -1.8226 | |
| 62 | D | B | -2.7331 | |
| 63 | S | B | -1.7633 | |
| 64 | L | B | 0.0000 | |
| 65 | K | B | -2.7469 | |
| 66 | G | B | -1.7290 | |
| 67 | R | B | -1.2413 | |
| 68 | F | B | 0.0000 | |
| 69 | T | B | -0.8441 | |
| 70 | I | B | 0.0000 | |
| 71 | S | B | -0.8267 | |
| 72 | R | B | -1.5079 | |
| 73 | D | B | -1.7817 | |
| 74 | N | B | -2.1798 | |
| 75 | S | B | -1.7545 | |
| 76 | K | B | -2.3276 | |
| 77 | N | B | -1.9311 | |
| 78 | T | B | -1.1124 | |
| 79 | V | B | 0.0000 | |
| 80 | D | B | -0.8029 | |
| 81 | L | B | 0.0000 | |
| 82 | Q | B | -0.9518 | |
| 83 | M | B | 0.0000 | |
| 84 | N | B | -1.6925 | |
| 85 | S | B | -1.7328 | |
| 86 | L | B | 0.0000 | |
| 87 | R | B | -1.8486 | |
| 88 | V | B | -0.0766 | |
| 89 | E | B | -1.4847 | |
| 90 | D | B | 0.0000 | |
| 91 | T | B | -0.1248 | |
| 92 | A | B | 0.0000 | |
| 93 | V | B | -0.0072 | |
| 94 | Y | B | 0.0000 | |
| 95 | Y | B | 0.0000 | |
| 96 | C | B | 0.0000 | |
| 97 | A | B | 0.0000 | |
| 98 | R | B | 0.0000 | |
| 99 | E | B | 0.0000 | |
| 100 | L | B | -0.2692 | |
| 101 | W | B | 0.0000 | |
| 102 | F | B | 0.0586 | |
| 103 | G | B | 0.0000 | |
| 104 | K | B | -0.4573 | |
| 105 | L | B | 0.0000 | |
| 106 | R | B | -0.5635 | |
| 107 | G | B | 0.0000 | |
| 108 | M | B | 0.0000 | |
| 109 | D | B | -0.5161 | |
| 110 | V | B | -0.1909 | |
| 111 | W | B | 0.0000 | |
| 112 | G | B | 0.0000 | |
| 113 | Q | B | -1.7742 | |
| 114 | G | B | -0.8723 | |
| 115 | T | B | -0.3068 | |
| 116 | T | B | 0.0141 | |
| 117 | V | B | 0.0000 | |
| 118 | T | B | 0.3712 | |
| 119 | V | B | 0.0000 | |
| 120 | S | B | -0.1620 | |
| 121 | S | B | -0.3731 | |
| 1 | D | C | -2.3178 | |
| 2 | I | C | 0.0000 | |
| 3 | Q | C | -2.3654 | |
| 4 | M | C | 0.0000 | |
| 5 | T | C | -1.4958 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.9623 | |
| 8 | P | C | -0.7390 | |
| 9 | S | C | -1.0461 | |
| 10 | S | C | -1.3389 | |
| 11 | L | C | -1.0831 | |
| 12 | S | C | -1.3783 | |
| 13 | A | C | 0.0000 | |
| 14 | S | C | -1.1939 | |
| 15 | V | C | -0.4770 | |
| 16 | G | C | -1.4029 | |
| 17 | D | C | -2.2428 | |
| 18 | R | C | -2.7370 | |
| 19 | V | C | 0.0000 | |
| 20 | T | C | -0.6147 | |
| 21 | I | C | 0.0000 | |
| 22 | T | C | -0.7959 | |
| 23 | C | C | 0.0000 | |
| 24 | R | C | -2.7307 | |
| 25 | A | C | 0.0000 | |
| 26 | S | C | -2.0784 | |
| 27 | Q | C | -2.3803 | |
| 28 | N | C | -1.5904 | |
| 29 | I | C | 0.0000 | |
| 30 | T | C | 0.0000 | |
| 31 | R | C | -0.2470 | |
| 32 | F | C | -0.2145 | |
| 33 | L | C | 0.0000 | |
| 34 | S | C | 0.0000 | |
| 35 | W | C | 0.0000 | |
| 36 | Y | C | 0.0000 | |
| 37 | Q | C | -0.7522 | |
| 38 | H | C | 0.0000 | |
| 39 | N | C | -1.3284 | |
| 40 | P | C | -0.9714 | |
| 41 | G | C | -1.6812 | |
| 42 | K | C | -2.6878 | |
| 43 | G | C | -1.7750 | |
| 44 | P | C | 0.0000 | |
| 45 | N | C | -1.3124 | |
| 46 | L | C | 0.0000 | |
| 47 | L | C | 0.0000 | |
| 48 | I | C | 0.0000 | |
| 49 | Y | C | -0.0995 | |
| 50 | A | C | 0.0000 | |
| 51 | A | C | 0.0000 | |
| 52 | S | C | -0.1644 | |
| 53 | S | C | 0.0000 | |
| 54 | L | C | 0.1797 | |
| 55 | H | C | -0.3963 | |
| 56 | S | C | -0.4387 | |
| 57 | G | C | -0.5845 | |
| 58 | V | C | 0.0000 | |
| 59 | P | C | -0.3962 | |
| 60 | S | C | -0.4236 | |
| 61 | R | C | -1.0297 | |
| 62 | F | C | 0.0000 | |
| 63 | S | C | -0.2776 | |
| 64 | G | C | -0.1641 | |
| 65 | G | C | -0.5174 | |
| 66 | G | C | -0.7736 | |
| 67 | Y | C | -0.7699 | |
| 68 | G | C | -1.1767 | |
| 69 | T | C | -1.6604 | |
| 70 | D | C | -1.9513 | |
| 71 | F | C | 0.0000 | |
| 72 | T | C | -0.6222 | |
| 73 | L | C | 0.0000 | |
| 74 | T | C | -0.7127 | |
| 75 | I | C | 0.0000 | |
| 76 | S | C | -1.8733 | |
| 77 | N | C | -2.2974 | |
| 78 | L | C | 0.0000 | |
| 79 | Q | C | -1.0670 | |
| 80 | P | C | -0.9966 | |
| 81 | E | C | -1.4760 | |
| 82 | D | C | 0.0000 | |
| 83 | F | C | -0.2011 | |
| 84 | A | C | 0.0000 | |
| 85 | T | C | 0.0000 | |
| 86 | Y | C | 0.0000 | |
| 87 | Y | C | 0.0000 | |
| 88 | C | C | 0.0000 | |
| 89 | Q | C | 0.0000 | |
| 90 | Q | C | 0.0000 | |
| 91 | S | C | 0.0000 | |
| 92 | H | C | -0.6575 | |
| 93 | T | C | -0.7803 | |
| 94 | T | C | -0.5773 | |
| 95 | P | C | -0.8512 | |
| 96 | P | C | -1.0305 | |
| 97 | W | C | 0.0000 | |
| 98 | T | C | -0.9008 | |
| 99 | F | C | 0.0000 | |
| 100 | G | C | 0.0000 | |
| 101 | Q | C | -1.9980 | |
| 102 | G | C | 0.0000 | |
| 103 | T | C | 0.0000 | |
| 104 | K | C | -2.1750 | |
| 105 | V | C | 0.0000 | |
| 106 | D | C | -2.0680 | |
| 107 | I | C | -1.3144 | |
| 108 | K | C | -1.6753 |
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 | -0.7274 | 4.3192 | View | CSV | PDB |
| 4.5 | -0.7701 | 4.3194 | View | CSV | PDB |
| 5.0 | -0.8194 | 4.3201 | View | CSV | PDB |
| 5.5 | -0.8653 | 4.3223 | View | CSV | PDB |
| 6.0 | -0.8964 | 4.328 | View | CSV | PDB |
| 6.5 | -0.9057 | 4.3405 | View | CSV | PDB |
| 7.0 | -0.8944 | 4.3606 | View | CSV | PDB |
| 7.5 | -0.8694 | 4.3857 | View | CSV | PDB |
| 8.0 | -0.8359 | 4.413 | View | CSV | PDB |
| 8.5 | -0.7953 | 4.4411 | View | CSV | PDB |
| 9.0 | -0.7473 | 4.4692 | 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