| Chain sequence(s) |
A: KKPAKPKCPAVCTCTKDNALCENARSIPRTVPPDVISLSFVRSGFTEISEGSFLFTPSLQLLLFTSNSFDVISDDAFIGLPHLEYLFIENNNIKSISRHTFRGLKSLIHLSLANNNLQTLPKDIFKGLDSLTNVDLRGNSFNCDCKLKWLVEWLGHTNATVEDIYCEGPPEYKKRKINSLSSKDFDCIITEFAKSQDLPYQSLSIDTFSYLNDEYVVIAQPFTGKCIFLEWDHVEKTFRNYDNITGTSTVVCKPIVIETQLYVIVAQLFGGSHIYKRDSFANKFIKIQDIEILKIRKPNDIETFKIENNWYFVVADSSKAGFTTIYKWNGNGFYSHQSLHAWYRDTDVEYLEIVRTPQTLRTPHLILSSSSQRPVIYQWNKATQLFTNQTDIPNMEDVYAVKHFSVKGDVYICLTRFIGDSKVMKWGGSSFQDIQRMPSRGSMVFQPLQINNYQYAILGSDYSFTQVYNWDAEKAKFVKFQELNVQAPRSFTHVSINKRNFLFASSFKGNTQIYKHVIVDLSA
C: DIQMTQSPSSLSASVGDRVTITCRASQGISGWLAWYQQKPGKAPKLLIYAATSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYFCQQANSFPPSFGQGTRLEIK B: EVQLVESGGGLVQPGRSLRLSCVASGFIFDDYAMYWVRQVPGKGLEWVSGINWKSDHIDYADSVKGRFTISRDNAKNSLYLQMNSLRPEDTALYYCARDKLPYTTSSYHFAMDVWGQGTTVIVSSA 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] (00:00:00)
[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 all 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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:55)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f7d002cf13d5858/tmp/folded.pdb (00:07:55)
[INFO] Main: Simulation completed successfully. (00:12:54)
|
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 | -2.5765 | |
| 2 | K | A | -2.8911 | |
| 3 | P | A | -1.9686 | |
| 4 | A | A | -1.9277 | |
| 5 | K | A | -2.4924 | |
| 6 | P | A | -1.9551 | |
| 7 | K | A | -2.0729 | |
| 8 | C | A | -0.6487 | |
| 9 | P | A | -0.3181 | |
| 10 | A | A | 0.2245 | |
| 11 | V | A | 0.2759 | |
| 12 | C | A | 0.2777 | |
| 13 | T | A | 0.1897 | |
| 14 | C | A | -0.2717 | |
| 15 | T | A | -0.5990 | |
| 16 | K | A | -1.9740 | |
| 17 | D | A | -1.4848 | |
| 18 | N | A | 0.0000 | |
| 19 | A | A | 0.0000 | |
| 20 | L | A | 0.0000 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | -1.6529 | |
| 23 | N | A | -2.3236 | |
| 24 | A | A | 0.0000 | |
| 25 | R | A | -2.5341 | |
| 26 | S | A | -1.6320 | |
| 27 | I | A | 0.0000 | |
| 28 | P | A | -0.9768 | |
| 29 | R | A | -1.5149 | |
| 30 | T | A | -1.1647 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | P | A | -0.8426 | |
| 34 | D | A | -2.0544 | |
| 35 | V | A | 0.0000 | |
| 36 | I | A | -0.3436 | |
| 37 | S | A | 0.0000 | |
| 38 | L | A | 0.0000 | |
| 39 | S | A | 0.0000 | |
| 40 | F | A | 0.0000 | |
| 41 | V | A | 0.0000 | |
| 42 | R | A | -2.7679 | |
| 43 | S | A | -2.2065 | |
| 44 | G | A | -2.2807 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -1.6487 | |
| 47 | E | A | -1.7973 | |
| 48 | I | A | 0.0000 | |
| 49 | S | A | -1.5796 | |
| 50 | E | A | -2.0849 | |
| 51 | G | A | 0.0000 | |
| 52 | S | A | -0.4585 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | 1.3542 | |
| 55 | F | A | 0.6917 | |
| 56 | T | A | 0.0000 | |
| 57 | P | A | 0.0136 | |
| 58 | S | A | -0.5820 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -0.2993 | |
| 61 | L | A | 0.0000 | |
| 62 | L | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | F | A | 0.0000 | |
| 65 | T | A | 0.0000 | |
| 66 | S | A | -1.4344 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | -1.8192 | |
| 69 | F | A | 0.0000 | |
| 70 | D | A | -1.9351 | |
| 71 | V | A | -1.1069 | |
| 72 | I | A | 0.0000 | |
| 73 | S | A | -1.7168 | |
| 74 | D | A | -2.2883 | |
| 75 | D | A | -1.8699 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | -0.0551 | |
| 79 | G | A | 0.0003 | |
| 80 | L | A | 0.0000 | |
| 81 | P | A | -1.1615 | |
| 82 | H | A | -1.3312 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -0.7142 | |
| 85 | Y | A | 0.0000 | |
| 86 | L | A | 0.0000 | |
| 87 | F | A | 0.0000 | |
| 88 | I | A | 0.0000 | |
| 89 | E | A | 0.0000 | |
| 90 | N | A | -1.6942 | |
| 91 | N | A | 0.0000 | |
| 92 | N | A | -2.6008 | |
| 93 | I | A | 0.0000 | |
| 94 | K | A | -2.6463 | |
| 95 | S | A | -1.6616 | |
| 96 | I | A | 0.0000 | |
| 97 | S | A | -1.4827 | |
| 98 | R | A | -3.4071 | |
| 99 | H | A | -2.8108 | |
| 100 | T | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | R | A | -2.4076 | |
| 103 | G | A | -1.4365 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -2.8032 | |
| 106 | S | A | -1.6151 | |
| 107 | L | A | 0.0000 | |
| 108 | I | A | -0.4268 | |
| 109 | H | A | 0.0000 | |
| 110 | L | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | A | A | 0.0000 | |
| 114 | N | A | -2.2618 | |
| 115 | N | A | 0.0000 | |
| 116 | N | A | -2.7640 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -2.2100 | |
| 119 | T | A | -1.6067 | |
| 120 | L | A | 0.0000 | |
| 121 | P | A | -2.0631 | |
| 122 | K | A | -3.0436 | |
| 123 | D | A | -3.4247 | |
| 124 | I | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | K | A | -3.4621 | |
| 127 | G | A | -2.8196 | |
| 128 | L | A | 0.0000 | |
| 129 | D | A | -2.8996 | |
| 130 | S | A | -1.6058 | |
| 131 | L | A | 0.0000 | |
| 132 | T | A | -0.5416 | |
| 133 | N | A | 0.0000 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | R | A | -1.5707 | |
| 138 | G | A | -1.5435 | |
| 139 | N | A | -1.9328 | |
| 140 | S | A | -1.7481 | |
| 141 | F | A | 0.0000 | |
| 142 | N | A | -1.7416 | |
| 143 | C | A | 0.0000 | |
| 144 | D | A | -1.6984 | |
| 145 | C | A | -1.4153 | |
| 146 | K | A | -2.2090 | |
| 147 | L | A | 0.0000 | |
| 148 | K | A | -1.7345 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | E | A | -1.6021 | |
| 153 | W | A | -1.5152 | |
| 154 | L | A | -0.8500 | |
| 155 | G | A | -1.4289 | |
| 156 | H | A | -1.6488 | |
| 157 | T | A | -1.2500 | |
| 158 | N | A | -1.7629 | |
| 159 | A | A | 0.0000 | |
| 160 | T | A | -0.7062 | |
| 161 | V | A | -0.8590 | |
| 162 | E | A | -1.7385 | |
| 163 | D | A | -1.7822 | |
| 164 | I | A | 0.0000 | |
| 165 | Y | A | -1.5491 | |
| 166 | C | A | 0.0000 | |
| 167 | E | A | -2.9123 | |
| 168 | G | A | -2.4625 | |
| 169 | P | A | -1.8823 | |
| 170 | P | A | -2.1867 | |
| 171 | E | A | -2.9126 | |
| 172 | Y | A | -2.9441 | |
| 173 | K | A | -3.9742 | |
| 174 | K | A | -3.7001 | |
| 175 | R | A | -3.3909 | |
| 176 | K | A | -2.1551 | |
| 177 | I | A | 0.0000 | |
| 178 | N | A | -1.3101 | |
| 179 | S | A | -0.8969 | |
| 180 | L | A | -1.1292 | |
| 181 | S | A | -1.3725 | |
| 182 | S | A | -1.8226 | |
| 183 | K | A | -2.7521 | |
| 184 | D | A | -2.3850 | |
| 185 | F | A | 0.0000 | |
| 186 | D | A | -1.9733 | |
| 187 | C | A | 0.0000 | |
| 188 | I | A | 1.7268 | |
| 189 | I | A | 1.7016 | |
| 190 | T | A | 0.0000 | |
| 191 | E | A | -0.3745 | |
| 192 | F | A | 0.0000 | |
| 193 | A | A | -1.0708 | |
| 194 | K | A | -2.4676 | |
| 195 | S | A | -1.6105 | |
| 196 | Q | A | -1.6532 | |
| 197 | D | A | -2.0517 | |
| 198 | L | A | 0.0000 | |
| 199 | P | A | -0.9724 | |
| 200 | Y | A | -0.6562 | |
| 201 | Q | A | -0.8106 | |
| 202 | S | A | 0.0000 | |
| 203 | L | A | 0.1739 | |
| 204 | S | A | -0.1662 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -0.4125 | |
| 207 | T | A | -0.3827 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.6554 | |
| 210 | Y | A | 0.0000 | |
| 211 | L | A | 0.3911 | |
| 212 | N | A | -1.2948 | |
| 213 | D | A | -1.8485 | |
| 214 | E | A | -1.4448 | |
| 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 | 0.8543 | |
| 222 | F | A | 1.8097 | |
| 223 | T | A | 0.6027 | |
| 224 | G | A | 0.0000 | |
| 225 | K | A | -0.4082 | |
| 226 | C | A | 0.0000 | |
| 227 | I | A | -0.5990 | |
| 228 | F | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | E | A | -1.4754 | |
| 231 | W | A | 0.0000 | |
| 232 | D | A | -1.7952 | |
| 233 | H | A | -1.5626 | |
| 234 | V | A | -0.1922 | |
| 235 | E | A | -2.2952 | |
| 236 | K | A | -2.7306 | |
| 237 | T | A | -1.8586 | |
| 238 | F | A | 0.0000 | |
| 239 | R | A | -2.5684 | |
| 240 | N | A | -2.0608 | |
| 241 | Y | A | -1.0153 | |
| 242 | D | A | -1.3514 | |
| 243 | N | A | -1.0260 | |
| 244 | I | A | 0.0000 | |
| 245 | T | A | -0.4780 | |
| 246 | G | A | -0.0835 | |
| 247 | T | A | 0.4861 | |
| 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 | -0.4058 | |
| 254 | P | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | -0.0343 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -1.9308 | |
| 259 | T | A | -0.9319 | |
| 260 | Q | A | -1.0393 | |
| 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 | 1.0204 | |
| 269 | F | A | 1.9222 | |
| 270 | G | A | 0.7753 | |
| 271 | G | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | H | A | -1.1355 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | -0.7808 | |
| 276 | K | A | -0.7288 | |
| 277 | R | A | 0.0000 | |
| 278 | D | A | -0.7180 | |
| 279 | S | A | -0.3242 | |
| 280 | F | A | 1.1017 | |
| 281 | A | A | -0.1598 | |
| 282 | N | A | -1.4695 | |
| 283 | K | A | -2.0072 | |
| 284 | F | A | -1.1178 | |
| 285 | I | A | -0.6174 | |
| 286 | K | A | -1.5525 | |
| 287 | I | A | -0.5099 | |
| 288 | Q | A | -1.2893 | |
| 289 | D | A | -2.0713 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -0.5772 | |
| 292 | I | A | 1.6534 | |
| 293 | L | A | 1.7685 | |
| 294 | K | A | 0.5109 | |
| 295 | I | A | 0.0000 | |
| 296 | R | A | -0.1404 | |
| 297 | K | A | -0.6760 | |
| 298 | P | A | 0.0000 | |
| 299 | N | A | -0.9047 | |
| 300 | D | A | -0.6268 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -0.3221 | |
| 303 | T | A | -0.3568 | |
| 304 | F | A | 0.0000 | |
| 305 | K | A | -2.1023 | |
| 306 | I | A | 0.0000 | |
| 307 | E | A | -3.0440 | |
| 308 | N | A | -2.6694 | |
| 309 | N | A | -2.2735 | |
| 310 | W | A | -1.3469 | |
| 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 | -1.3006 | |
| 318 | S | A | -1.4261 | |
| 319 | K | A | -1.5866 | |
| 320 | A | A | -0.5038 | |
| 321 | G | A | 0.0000 | |
| 322 | F | A | 0.2105 | |
| 323 | T | A | 0.0000 | |
| 324 | T | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | K | A | -0.7023 | |
| 328 | W | A | -1.0387 | |
| 329 | N | A | -1.7671 | |
| 330 | G | A | -1.7325 | |
| 331 | N | A | -1.6541 | |
| 332 | G | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | Y | A | 0.4129 | |
| 335 | S | A | -0.0695 | |
| 336 | H | A | -0.1999 | |
| 337 | Q | A | -0.2076 | |
| 338 | S | A | -0.1891 | |
| 339 | L | A | 0.0000 | |
| 340 | H | A | -0.0834 | |
| 341 | A | A | 0.3471 | |
| 342 | W | A | 0.5527 | |
| 343 | Y | A | -0.1729 | |
| 344 | R | A | -1.7373 | |
| 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 | -0.2491 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | -0.8315 | |
| 353 | I | A | 0.0000 | |
| 354 | V | A | -0.4056 | |
| 355 | R | A | -0.8588 | |
| 356 | T | A | -0.6780 | |
| 357 | P | A | -0.7405 | |
| 358 | Q | A | -1.1469 | |
| 359 | T | A | -0.2363 | |
| 360 | L | A | 0.3953 | |
| 361 | R | A | -1.0745 | |
| 362 | T | A | -0.9267 | |
| 363 | P | A | 0.0000 | |
| 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 | -1.6532 | |
| 371 | S | A | -2.0726 | |
| 372 | Q | A | -2.6573 | |
| 373 | R | A | -3.2853 | |
| 374 | P | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | Q | A | -1.1900 | |
| 379 | W | A | 0.0000 | |
| 380 | N | A | -1.4182 | |
| 381 | K | A | -2.1950 | |
| 382 | A | A | -0.9896 | |
| 383 | T | A | -0.7554 | |
| 384 | Q | A | -1.1035 | |
| 385 | L | A | -0.4480 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.0824 | |
| 388 | N | A | -1.9350 | |
| 389 | Q | A | -2.3009 | |
| 390 | T | A | -2.0100 | |
| 391 | D | A | -2.7046 | |
| 392 | I | A | 0.0000 | |
| 393 | P | A | -2.0334 | |
| 394 | N | A | -2.5708 | |
| 395 | M | A | 0.0000 | |
| 396 | E | A | -3.4471 | |
| 397 | D | A | -2.9030 | |
| 398 | V | A | 0.0000 | |
| 399 | Y | A | -0.4979 | |
| 400 | A | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -0.4556 | |
| 403 | H | A | -0.5815 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -1.0768 | |
| 406 | V | A | -1.3057 | |
| 407 | K | A | -2.0828 | |
| 408 | G | A | -1.6091 | |
| 409 | D | A | -1.5330 | |
| 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 | -0.3303 | |
| 417 | F | A | 0.8254 | |
| 418 | I | A | 1.2565 | |
| 419 | G | A | -0.2055 | |
| 420 | D | A | -0.9722 | |
| 421 | S | A | 0.0000 | |
| 422 | K | A | -1.4724 | |
| 423 | V | A | 0.0000 | |
| 424 | M | A | 0.0000 | |
| 425 | K | A | -1.5643 | |
| 426 | W | A | 0.0000 | |
| 427 | G | A | -1.1182 | |
| 428 | G | A | -0.8876 | |
| 429 | S | A | -0.6784 | |
| 430 | S | A | -1.3280 | |
| 431 | F | A | 0.0000 | |
| 432 | Q | A | -2.3521 | |
| 433 | D | A | -2.7786 | |
| 434 | I | A | -1.4335 | |
| 435 | Q | A | -1.7925 | |
| 436 | R | A | -2.4799 | |
| 437 | M | A | 0.0000 | |
| 438 | P | A | -0.9666 | |
| 439 | S | A | 0.0000 | |
| 440 | R | A | -0.7963 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | M | A | 0.2355 | |
| 444 | V | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | Q | A | -0.3537 | |
| 447 | P | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | Q | A | -1.7586 | |
| 450 | I | A | 0.0000 | |
| 451 | N | A | -2.1267 | |
| 452 | N | A | -1.9631 | |
| 453 | Y | A | -1.0836 | |
| 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 | -0.2599 | |
| 462 | Y | A | 0.6287 | |
| 463 | S | A | 0.0115 | |
| 464 | F | A | 0.0820 | |
| 465 | T | A | 0.0000 | |
| 466 | Q | A | -0.9835 | |
| 467 | V | A | 0.0000 | |
| 468 | Y | A | 0.0000 | |
| 469 | N | A | -0.5596 | |
| 470 | W | A | 0.0000 | |
| 471 | D | A | -1.6188 | |
| 472 | A | A | -1.8112 | |
| 473 | E | A | -2.8146 | |
| 474 | K | A | -2.8096 | |
| 475 | A | A | -1.6435 | |
| 476 | K | A | -1.7043 | |
| 477 | F | A | 0.0000 | |
| 478 | V | A | -0.5957 | |
| 479 | K | A | -1.5268 | |
| 480 | F | A | -0.7405 | |
| 481 | Q | A | -1.2065 | |
| 482 | E | A | -1.9434 | |
| 483 | L | A | 0.0000 | |
| 484 | N | A | -1.6802 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -1.6931 | |
| 487 | A | A | 0.0000 | |
| 488 | P | A | 0.0000 | |
| 489 | R | A | -0.4003 | |
| 490 | S | A | -0.1122 | |
| 491 | F | A | 0.0000 | |
| 492 | T | A | -0.2385 | |
| 493 | H | A | -0.6160 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -1.3883 | |
| 496 | I | A | 0.0000 | |
| 497 | N | A | -2.9053 | |
| 498 | K | A | -2.7483 | |
| 499 | R | A | -2.1934 | |
| 500 | N | A | -1.5317 | |
| 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 | -0.5899 | |
| 508 | K | A | -2.0987 | |
| 509 | G | A | -1.8479 | |
| 510 | N | A | -1.9797 | |
| 511 | T | A | 0.0000 | |
| 512 | Q | A | -1.6192 | |
| 513 | I | A | 0.0000 | |
| 514 | Y | A | 0.0000 | |
| 515 | K | A | -1.2757 | |
| 516 | H | A | 0.0000 | |
| 517 | V | A | 0.8003 | |
| 518 | I | A | 2.4225 | |
| 519 | V | A | 1.7452 | |
| 520 | D | A | 0.6049 | |
| 521 | L | A | 0.3135 | |
| 522 | S | A | -0.7828 | |
| 523 | A | A | -0.3250 | |
| 1 | E | B | -1.8964 | |
| 2 | V | B | -0.6288 | |
| 3 | Q | B | -0.9941 | |
| 4 | L | B | 0.0000 | |
| 5 | V | B | 1.0463 | |
| 6 | E | B | 0.0000 | |
| 7 | S | B | -0.3180 | |
| 8 | G | B | -0.9783 | |
| 9 | G | B | -0.3228 | |
| 10 | G | B | 0.4039 | |
| 11 | L | B | 1.3845 | |
| 12 | V | B | 0.0000 | |
| 13 | Q | B | -1.7047 | |
| 14 | P | B | -2.1201 | |
| 15 | G | B | -2.2339 | |
| 16 | R | B | -2.6858 | |
| 17 | S | B | -2.1099 | |
| 18 | L | B | -1.4435 | |
| 19 | R | B | -2.1316 | |
| 20 | L | B | 0.0000 | |
| 21 | S | B | -0.2233 | |
| 22 | C | B | 0.0000 | |
| 23 | V | B | 0.6906 | |
| 24 | A | B | 0.0000 | |
| 25 | S | B | -0.2953 | |
| 26 | G | B | -0.7645 | |
| 27 | F | B | -0.1925 | |
| 28 | I | B | 0.6486 | |
| 29 | F | B | 0.0000 | |
| 30 | D | B | -1.0110 | |
| 31 | D | B | 0.0000 | |
| 32 | Y | B | 0.0000 | |
| 33 | A | B | 0.0000 | |
| 34 | M | B | 0.0000 | |
| 35 | Y | B | 0.0000 | |
| 36 | W | B | 0.0000 | |
| 37 | V | B | 0.0000 | |
| 38 | R | B | 0.0000 | |
| 39 | Q | B | 0.0000 | |
| 40 | V | B | -0.5489 | |
| 41 | P | B | -0.7890 | |
| 42 | G | B | -1.3787 | |
| 43 | K | B | -2.1844 | |
| 44 | G | B | -1.5343 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -0.9739 | |
| 47 | W | B | 0.0000 | |
| 48 | V | B | 0.0000 | |
| 49 | S | B | 0.0000 | |
| 50 | G | B | 0.0000 | |
| 51 | I | B | 0.0000 | |
| 52 | N | B | 0.0000 | |
| 53 | W | B | 0.0000 | |
| 54 | K | B | -2.0444 | |
| 55 | S | B | -1.6682 | |
| 56 | D | B | -2.1323 | |
| 57 | H | B | -0.9878 | |
| 58 | I | B | 0.0635 | |
| 59 | D | B | -0.2340 | |
| 60 | Y | B | -0.7437 | |
| 61 | A | B | 0.0000 | |
| 62 | D | B | -2.6018 | |
| 63 | S | B | -1.7085 | |
| 64 | V | B | 0.0000 | |
| 65 | K | B | -2.2312 | |
| 66 | G | B | -1.5664 | |
| 67 | R | B | -1.4504 | |
| 68 | F | B | 0.0000 | |
| 69 | T | B | -0.7217 | |
| 70 | I | B | 0.0000 | |
| 71 | S | B | -0.2454 | |
| 72 | R | B | -1.1148 | |
| 73 | D | B | -1.3646 | |
| 74 | N | B | -1.6315 | |
| 75 | A | B | -1.3802 | |
| 76 | K | B | -2.1332 | |
| 77 | N | B | -1.3145 | |
| 78 | S | B | 0.0000 | |
| 79 | L | B | 0.0000 | |
| 80 | Y | B | -0.4273 | |
| 81 | L | B | 0.0000 | |
| 82 | Q | B | -1.2643 | |
| 83 | M | B | 0.0000 | |
| 84 | N | B | -1.9902 | |
| 85 | S | B | -1.8780 | |
| 86 | L | B | 0.0000 | |
| 87 | R | B | -2.9679 | |
| 88 | P | B | -2.0569 | |
| 89 | E | B | -2.3646 | |
| 90 | D | B | 0.0000 | |
| 91 | T | B | -0.4663 | |
| 92 | A | B | 0.0000 | |
| 93 | L | B | 0.2755 | |
| 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 | D | B | 0.0000 | |
| 100 | K | B | -0.3584 | |
| 101 | L | B | 0.0000 | |
| 102 | P | B | 0.0000 | |
| 103 | Y | B | 0.0000 | |
| 104 | T | B | 0.0000 | |
| 105 | T | B | -0.6526 | |
| 106 | S | B | -0.3208 | |
| 107 | S | B | -0.0694 | |
| 108 | Y | B | 0.0134 | |
| 109 | H | B | 0.0000 | |
| 110 | F | B | 0.0000 | |
| 111 | A | B | 0.0000 | |
| 112 | M | B | 0.0000 | |
| 113 | D | B | -0.5383 | |
| 114 | V | B | -0.1970 | |
| 115 | W | B | -0.4174 | |
| 116 | G | B | 0.0000 | |
| 117 | Q | B | -1.4138 | |
| 118 | G | B | 0.0000 | |
| 119 | T | B | -0.2058 | |
| 120 | T | B | 0.1798 | |
| 121 | V | B | 0.0000 | |
| 122 | I | B | 0.3832 | |
| 123 | V | B | 0.0000 | |
| 124 | S | B | -0.6701 | |
| 125 | S | B | -0.6257 | |
| 126 | A | B | -0.0914 | |
| 1 | D | C | -2.4237 | |
| 2 | I | C | 0.0000 | |
| 3 | Q | C | -2.2821 | |
| 4 | M | C | 0.0000 | |
| 5 | T | C | -1.4710 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.9108 | |
| 8 | P | C | -0.6915 | |
| 9 | S | C | -1.0362 | |
| 10 | S | C | -1.3188 | |
| 11 | L | C | -0.8681 | |
| 12 | S | C | -1.0543 | |
| 13 | A | C | 0.0000 | |
| 14 | S | C | -0.5142 | |
| 15 | V | C | 0.1378 | |
| 16 | G | C | -0.9104 | |
| 17 | D | C | -1.6907 | |
| 18 | R | C | -2.2998 | |
| 19 | V | C | 0.0000 | |
| 20 | T | C | -0.5971 | |
| 21 | I | C | 0.0000 | |
| 22 | T | C | -0.8137 | |
| 23 | C | C | 0.0000 | |
| 24 | R | C | -2.7769 | |
| 25 | A | C | 0.0000 | |
| 26 | S | C | -2.0063 | |
| 27 | Q | C | -2.1100 | |
| 28 | G | C | -1.5695 | |
| 29 | I | C | 0.0000 | |
| 30 | S | C | 0.0000 | |
| 31 | G | C | 0.0000 | |
| 32 | W | C | 0.0000 | |
| 33 | L | C | 0.0000 | |
| 34 | A | C | 0.0000 | |
| 35 | W | C | 0.0000 | |
| 36 | Y | C | 0.0000 | |
| 37 | Q | C | 0.0000 | |
| 38 | Q | C | 0.0000 | |
| 39 | K | C | -1.8083 | |
| 40 | P | C | -1.3275 | |
| 41 | G | C | -1.7832 | |
| 42 | K | C | -2.5516 | |
| 43 | A | C | -1.5535 | |
| 44 | P | C | 0.0000 | |
| 45 | K | C | -1.1880 | |
| 46 | L | C | 0.0000 | |
| 47 | L | C | 0.0000 | |
| 48 | I | C | 0.0000 | |
| 49 | Y | C | 0.0000 | |
| 50 | A | C | 0.0000 | |
| 51 | A | C | 0.0000 | |
| 52 | T | C | -0.1405 | |
| 53 | S | C | 0.1386 | |
| 54 | L | C | 0.3189 | |
| 55 | Q | C | -0.2322 | |
| 56 | S | C | -0.3727 | |
| 57 | G | C | -0.4816 | |
| 58 | V | C | -0.2722 | |
| 59 | P | C | -0.3051 | |
| 60 | S | C | -0.3907 | |
| 61 | R | C | -0.7054 | |
| 62 | F | C | 0.0000 | |
| 63 | S | C | -0.2669 | |
| 64 | G | C | -0.2391 | |
| 65 | S | C | -0.6204 | |
| 66 | G | C | -1.0161 | |
| 67 | S | C | -1.1567 | |
| 68 | G | C | -1.3136 | |
| 69 | T | C | -1.7436 | |
| 70 | D | C | -2.1233 | |
| 71 | F | C | 0.0000 | |
| 72 | T | C | -0.7346 | |
| 73 | L | C | 0.0000 | |
| 74 | T | C | -0.6063 | |
| 75 | I | C | 0.0000 | |
| 76 | S | C | -1.2973 | |
| 77 | S | C | -1.1873 | |
| 78 | L | C | 0.0000 | |
| 79 | Q | C | -1.0296 | |
| 80 | P | C | -0.7501 | |
| 81 | E | C | -1.9352 | |
| 82 | D | C | 0.0000 | |
| 83 | F | C | -0.7923 | |
| 84 | A | C | 0.0000 | |
| 85 | T | C | -1.5264 | |
| 86 | Y | C | 0.0000 | |
| 87 | F | C | 0.0000 | |
| 88 | C | C | 0.0000 | |
| 89 | Q | C | 0.0000 | |
| 90 | Q | C | 0.0000 | |
| 91 | A | C | 0.0000 | |
| 92 | N | C | -0.2943 | |
| 93 | S | C | -0.3762 | |
| 94 | F | C | -0.1604 | |
| 95 | P | C | -0.7106 | |
| 96 | P | C | 0.0000 | |
| 97 | S | C | -0.8123 | |
| 98 | F | C | -0.5436 | |
| 99 | G | C | 0.0000 | |
| 100 | Q | C | -1.9988 | |
| 101 | G | C | 0.0000 | |
| 102 | T | C | 0.0000 | |
| 103 | R | C | -2.4725 | |
| 104 | L | C | 0.0000 | |
| 105 | E | C | -1.6961 | |
| 106 | I | C | 0.3719 | |
| 107 | K | C | -1.1349 |
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 | -0.704 | 4.3415 | View | CSV | PDB |
| 4.5 | -0.7482 | 4.3431 | View | CSV | PDB |
| 5.0 | -0.7987 | 4.3477 | View | CSV | PDB |
| 5.5 | -0.8449 | 4.3585 | View | CSV | PDB |
| 6.0 | -0.875 | 4.3777 | View | CSV | PDB |
| 6.5 | -0.8821 | 4.4033 | View | CSV | PDB |
| 7.0 | -0.8683 | 4.4322 | View | CSV | PDB |
| 7.5 | -0.8415 | 4.4622 | View | CSV | PDB |
| 8.0 | -0.8072 | 4.4925 | View | CSV | PDB |
| 8.5 | -0.7667 | 4.5226 | View | CSV | PDB |
| 9.0 | -0.7187 | 4.552 | 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