| Chain sequence(s) |
A: KKPAKPKCPAVCTCTKDNALCENARSIPRTVPPDVISLSFVRSGFTEISEGSFLFTPSLQLLLFTSNSFDVISDDAFIGLPHLEYLFIENNNIKSISRHTFRGLKSLIHLSLANNNLQTLPKDIFKGLDSLTNVDLRGNSFNCDCKLKWLVEWLGHTNATVEDIYCEGPPEYKKRKINSLSSKDFDCIITEFAKSQDLPYQSLSIDTFSYLNDEYVVIAQPFTGKCIFLEWDHVEKTFRNYDNITGTSTVVCKPIVIETQLYVIVAQLFGGSHIYKRDSFANKFIKIQDIEILKIRKPNDIETFKIENNWYFVVADSSKAGFTTIYKWNGNGFYSHQSLHAWYRDTDVEYLEIVRTPQTLRTPHLILSSSSQRPVIYQWNKATQLFTNQTDIPNMEDVYAVKHFSVKGDVYICLTRFIGDSKVMKWGGSSFQDIQRMPSRGSMVFQPLQINNYQYAILGSDYSFTQVYNWDAEKAKFVKFQELNVQAPRSFTHVSINKRNFLFASSFKGNTQIYKHVIVDLSA
C: EIVLTQSPGTLSLSPGERATLSCRASQSFSSSYLAWYQQKPGQAPRLLLYGASIRATDIPDRFSGSGSGTDFTLTIARLEPEDFAVYYCQQYGSSPYTFGQGTKLEIK B: QVQLVESGGGVVQPGRSLRLSCEVSGFTFNKYGMHWVRQAPGKGLEWVAVLSYDGTDKYYADSVKGRFTISRDTSKNTLYLQMNSLRVEDTAVYYCGKDRFPLGTMIVVSSWGQGTLVTVSS 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 (00:15:05)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/93ce4b9a714d496/tmp/folded.pdb (00:15:05)
[INFO] Main: Simulation completed successfully. (00:25:25)
|
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 | -2.5810 | |
| 2 | K | A | -2.9032 | |
| 3 | P | A | -1.9919 | |
| 4 | A | A | -1.9646 | |
| 5 | K | A | -2.7114 | |
| 6 | P | A | -1.9635 | |
| 7 | K | A | -2.0665 | |
| 8 | C | A | -0.6427 | |
| 9 | P | A | -0.2967 | |
| 10 | A | A | 0.2785 | |
| 11 | V | A | 0.3397 | |
| 12 | C | A | 0.1375 | |
| 13 | T | A | 0.1791 | |
| 14 | C | A | -0.4038 | |
| 15 | T | A | -0.9341 | |
| 16 | K | A | -2.1663 | |
| 17 | D | A | -1.5292 | |
| 18 | N | A | -0.9462 | |
| 19 | A | A | 0.0000 | |
| 20 | L | A | 0.0000 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | -1.0590 | |
| 23 | N | A | -1.8877 | |
| 24 | A | A | 0.0000 | |
| 25 | R | A | -2.2238 | |
| 26 | S | A | -1.4587 | |
| 27 | I | A | -0.9062 | |
| 28 | P | A | -0.7938 | |
| 29 | R | A | -1.3029 | |
| 30 | T | A | -1.0384 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | P | A | -1.1783 | |
| 34 | D | A | -2.4319 | |
| 35 | V | A | 0.0000 | |
| 36 | I | A | -0.9008 | |
| 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 | -1.2215 | |
| 43 | S | A | -1.3525 | |
| 44 | G | A | -1.6345 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -1.5363 | |
| 47 | E | A | -1.7119 | |
| 48 | I | A | 0.0000 | |
| 49 | S | A | -1.5099 | |
| 50 | E | A | -1.9912 | |
| 51 | G | A | 0.0000 | |
| 52 | S | A | -0.2958 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | 1.6721 | |
| 55 | F | A | 1.5214 | |
| 56 | T | A | 0.0000 | |
| 57 | P | A | 0.1240 | |
| 58 | S | A | -0.6260 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -0.7861 | |
| 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 | -0.6216 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | -1.3124 | |
| 69 | F | A | 0.0000 | |
| 70 | D | A | -1.9333 | |
| 71 | V | A | -1.1114 | |
| 72 | I | A | 0.0000 | |
| 73 | S | A | -1.6551 | |
| 74 | D | A | -2.2819 | |
| 75 | D | A | -2.0324 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | -0.2222 | |
| 79 | G | A | 0.1235 | |
| 80 | L | A | 0.0000 | |
| 81 | P | A | -1.2720 | |
| 82 | H | A | -1.6632 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -0.8833 | |
| 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 | -1.0019 | |
| 91 | N | A | 0.0000 | |
| 92 | N | A | -2.0322 | |
| 93 | I | A | 0.0000 | |
| 94 | K | A | -2.5800 | |
| 95 | S | A | -1.6166 | |
| 96 | I | A | 0.0000 | |
| 97 | S | A | -1.4529 | |
| 98 | R | A | -3.3476 | |
| 99 | H | A | -3.0106 | |
| 100 | T | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | R | A | -3.0860 | |
| 103 | G | A | -1.8262 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -3.0124 | |
| 106 | S | A | -1.6036 | |
| 107 | L | A | 0.0000 | |
| 108 | I | A | -0.3071 | |
| 109 | H | A | -0.2244 | |
| 110 | L | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | A | A | 0.0000 | |
| 114 | N | A | -1.6000 | |
| 115 | N | A | 0.0000 | |
| 116 | N | A | -2.4288 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -2.1756 | |
| 119 | T | A | -1.4316 | |
| 120 | L | A | 0.0000 | |
| 121 | P | A | -1.8493 | |
| 122 | K | A | -2.6035 | |
| 123 | D | A | -2.8275 | |
| 124 | I | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | K | A | -3.5442 | |
| 127 | G | A | -2.8381 | |
| 128 | L | A | 0.0000 | |
| 129 | D | A | -2.7812 | |
| 130 | S | A | -1.5493 | |
| 131 | L | A | 0.0000 | |
| 132 | T | A | -0.6796 | |
| 133 | N | A | -0.7465 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | R | A | -1.4253 | |
| 138 | G | A | -1.4109 | |
| 139 | N | A | -1.6707 | |
| 140 | S | A | -1.8070 | |
| 141 | F | A | 0.0000 | |
| 142 | N | A | -1.9892 | |
| 143 | C | A | 0.0000 | |
| 144 | D | A | -1.5758 | |
| 145 | C | A | -1.4127 | |
| 146 | K | A | -2.0708 | |
| 147 | L | A | 0.0000 | |
| 148 | K | A | -1.8064 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | E | A | -1.5759 | |
| 153 | W | A | -1.3970 | |
| 154 | L | A | -0.8723 | |
| 155 | G | A | -1.4383 | |
| 156 | H | A | -1.6350 | |
| 157 | T | A | -1.4324 | |
| 158 | N | A | -1.8028 | |
| 159 | A | A | 0.0000 | |
| 160 | T | A | -0.8254 | |
| 161 | V | A | -0.9606 | |
| 162 | E | A | -1.7063 | |
| 163 | D | A | -1.8879 | |
| 164 | I | A | 0.0000 | |
| 165 | Y | A | -2.0836 | |
| 166 | C | A | 0.0000 | |
| 167 | E | A | -3.6514 | |
| 168 | G | A | -2.7816 | |
| 169 | P | A | -1.9773 | |
| 170 | P | A | -2.2603 | |
| 171 | E | A | -2.9486 | |
| 172 | Y | A | -2.9469 | |
| 173 | K | A | -4.1732 | |
| 174 | K | A | -3.9270 | |
| 175 | R | A | -3.5118 | |
| 176 | K | A | -2.4581 | |
| 177 | I | A | 0.0000 | |
| 178 | N | A | -1.5004 | |
| 179 | S | A | -1.0091 | |
| 180 | L | A | -1.2598 | |
| 181 | S | A | -1.5206 | |
| 182 | S | A | -1.9494 | |
| 183 | K | A | -2.9116 | |
| 184 | D | A | -2.7038 | |
| 185 | F | A | 0.0000 | |
| 186 | D | A | -2.0002 | |
| 187 | C | A | 0.0000 | |
| 188 | I | A | 2.0055 | |
| 189 | I | A | 1.9761 | |
| 190 | T | A | 0.0000 | |
| 191 | E | A | -0.2238 | |
| 192 | F | A | 0.0000 | |
| 193 | A | A | -0.9642 | |
| 194 | K | A | -2.3318 | |
| 195 | S | A | -1.5980 | |
| 196 | Q | A | -1.3809 | |
| 197 | D | A | -1.6457 | |
| 198 | L | A | 0.0000 | |
| 199 | P | A | -0.8132 | |
| 200 | Y | A | -0.5434 | |
| 201 | Q | A | -0.7625 | |
| 202 | S | A | 0.0000 | |
| 203 | L | A | 0.2363 | |
| 204 | S | A | -0.1024 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -0.4480 | |
| 207 | T | A | -0.4188 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.5583 | |
| 210 | Y | A | 0.0000 | |
| 211 | L | A | 0.5020 | |
| 212 | N | A | -1.0879 | |
| 213 | D | A | -1.4605 | |
| 214 | E | A | -1.3688 | |
| 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 | 0.8678 | |
| 222 | F | A | 1.8098 | |
| 223 | T | A | 0.6024 | |
| 224 | G | A | 0.0000 | |
| 225 | K | A | -0.4747 | |
| 226 | C | A | 0.0000 | |
| 227 | I | A | 0.0000 | |
| 228 | F | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | E | A | -1.7560 | |
| 231 | W | A | 0.0000 | |
| 232 | D | A | -2.1764 | |
| 233 | H | A | -1.7606 | |
| 234 | V | A | -0.3059 | |
| 235 | E | A | -2.3667 | |
| 236 | K | A | -2.6986 | |
| 237 | T | A | -1.9425 | |
| 238 | F | A | 0.0000 | |
| 239 | R | A | -2.4412 | |
| 240 | N | A | -2.0948 | |
| 241 | Y | A | -1.0769 | |
| 242 | D | A | -1.4755 | |
| 243 | N | A | -1.2532 | |
| 244 | I | A | 0.0000 | |
| 245 | T | A | -0.5332 | |
| 246 | G | A | -0.0772 | |
| 247 | T | A | 0.5032 | |
| 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 | -0.3975 | |
| 254 | P | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | -0.0427 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -1.9819 | |
| 259 | T | A | -0.9330 | |
| 260 | Q | A | -1.0399 | |
| 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 | 1.0080 | |
| 269 | F | A | 1.8709 | |
| 270 | G | A | 0.6945 | |
| 271 | G | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | H | A | -1.1418 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | -0.6705 | |
| 276 | K | A | -0.6582 | |
| 277 | R | A | 0.0000 | |
| 278 | D | A | -0.6827 | |
| 279 | S | A | -0.1372 | |
| 280 | F | A | 1.1187 | |
| 281 | A | A | -0.1252 | |
| 282 | N | A | -1.4168 | |
| 283 | K | A | -1.8901 | |
| 284 | F | A | -1.0138 | |
| 285 | I | A | -0.4470 | |
| 286 | K | A | -1.3122 | |
| 287 | I | A | -0.4018 | |
| 288 | Q | A | -1.2954 | |
| 289 | D | A | -2.1308 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -0.8849 | |
| 292 | I | A | 1.1929 | |
| 293 | L | A | 1.5342 | |
| 294 | K | A | 0.2028 | |
| 295 | I | A | 0.0000 | |
| 296 | R | A | -0.5093 | |
| 297 | K | A | -0.9298 | |
| 298 | P | A | 0.0000 | |
| 299 | N | A | -0.8473 | |
| 300 | D | A | -0.6165 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -0.3197 | |
| 303 | T | A | -0.2970 | |
| 304 | F | A | 0.0000 | |
| 305 | K | A | -1.9125 | |
| 306 | I | A | 0.0000 | |
| 307 | E | A | -3.0280 | |
| 308 | N | A | -2.6659 | |
| 309 | N | A | -2.3630 | |
| 310 | W | A | -1.3620 | |
| 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 | -1.2345 | |
| 318 | S | A | -1.4231 | |
| 319 | K | A | -1.5785 | |
| 320 | A | A | -0.5644 | |
| 321 | G | A | 0.0000 | |
| 322 | F | A | 0.1454 | |
| 323 | T | A | 0.0000 | |
| 324 | T | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | K | A | -0.9382 | |
| 328 | W | A | -1.0579 | |
| 329 | N | A | -1.8577 | |
| 330 | G | A | -1.9511 | |
| 331 | N | A | -1.6699 | |
| 332 | G | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | Y | A | 0.0259 | |
| 335 | S | A | -0.2258 | |
| 336 | H | A | -0.2525 | |
| 337 | Q | A | -0.2055 | |
| 338 | S | A | -0.1245 | |
| 339 | L | A | 0.0000 | |
| 340 | H | A | 0.0000 | |
| 341 | A | A | 0.4390 | |
| 342 | W | A | 0.6558 | |
| 343 | Y | A | -0.0422 | |
| 344 | R | A | -1.5349 | |
| 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 | -0.3079 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | -1.0423 | |
| 353 | I | A | 0.0000 | |
| 354 | V | A | -0.3403 | |
| 355 | R | A | -0.8277 | |
| 356 | T | A | -0.6906 | |
| 357 | P | A | -0.7514 | |
| 358 | Q | A | -1.0861 | |
| 359 | T | A | -0.1455 | |
| 360 | L | A | 0.5628 | |
| 361 | R | A | -0.7508 | |
| 362 | T | A | -0.8401 | |
| 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 | -1.6013 | |
| 371 | S | A | -2.0887 | |
| 372 | Q | A | -2.6770 | |
| 373 | R | A | -3.2766 | |
| 374 | P | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | Q | A | -1.2010 | |
| 379 | W | A | 0.0000 | |
| 380 | N | A | -1.4534 | |
| 381 | K | A | -2.2142 | |
| 382 | A | A | -1.0054 | |
| 383 | T | A | -0.7800 | |
| 384 | Q | A | -1.1291 | |
| 385 | L | A | -0.4484 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.0869 | |
| 388 | N | A | -1.9341 | |
| 389 | Q | A | -2.2814 | |
| 390 | T | A | -1.9960 | |
| 391 | D | A | -2.6726 | |
| 392 | I | A | 0.0000 | |
| 393 | P | A | -2.0357 | |
| 394 | N | A | -2.4554 | |
| 395 | M | A | 0.0000 | |
| 396 | E | A | -3.6813 | |
| 397 | D | A | -2.9776 | |
| 398 | V | A | 0.0000 | |
| 399 | Y | A | -0.4850 | |
| 400 | A | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -0.5341 | |
| 403 | H | A | -0.7226 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -0.9967 | |
| 406 | V | A | -1.1037 | |
| 407 | K | A | -2.0371 | |
| 408 | G | A | -1.5530 | |
| 409 | D | A | -1.4464 | |
| 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 | -0.3935 | |
| 417 | F | A | 0.8001 | |
| 418 | I | A | 1.1697 | |
| 419 | G | A | -0.4380 | |
| 420 | D | A | -1.3773 | |
| 421 | S | A | 0.0000 | |
| 422 | K | A | 0.0000 | |
| 423 | V | A | 0.0000 | |
| 424 | M | A | 0.0000 | |
| 425 | K | A | -1.5158 | |
| 426 | W | A | 0.0000 | |
| 427 | G | A | -1.1068 | |
| 428 | G | A | -0.8862 | |
| 429 | S | A | -0.6831 | |
| 430 | S | A | -1.1374 | |
| 431 | F | A | 0.0000 | |
| 432 | Q | A | -2.3269 | |
| 433 | D | A | -2.5475 | |
| 434 | I | A | -1.3093 | |
| 435 | Q | A | -1.6937 | |
| 436 | R | A | -2.4957 | |
| 437 | M | A | 0.0000 | |
| 438 | P | A | -1.1370 | |
| 439 | S | A | 0.0000 | |
| 440 | R | A | -0.8189 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | M | A | 0.2782 | |
| 444 | V | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | Q | A | -0.3722 | |
| 447 | P | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | Q | A | -1.7358 | |
| 450 | I | A | 0.0000 | |
| 451 | N | A | -2.2908 | |
| 452 | N | A | -1.9812 | |
| 453 | Y | A | -1.0863 | |
| 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 | -0.1387 | |
| 462 | Y | A | 0.7232 | |
| 463 | S | A | 0.1747 | |
| 464 | F | A | 0.2374 | |
| 465 | T | A | 0.0000 | |
| 466 | Q | A | -0.8628 | |
| 467 | V | A | 0.0000 | |
| 468 | Y | A | 0.0000 | |
| 469 | N | A | -0.5150 | |
| 470 | W | A | 0.0000 | |
| 471 | D | A | -1.5952 | |
| 472 | A | A | -1.7863 | |
| 473 | E | A | -2.8016 | |
| 474 | K | A | -2.7682 | |
| 475 | A | A | -1.5687 | |
| 476 | K | A | -1.5290 | |
| 477 | F | A | 0.0000 | |
| 478 | V | A | -0.5290 | |
| 479 | K | A | -1.4790 | |
| 480 | F | A | -0.6914 | |
| 481 | Q | A | -1.1273 | |
| 482 | E | A | -1.7874 | |
| 483 | L | A | 0.0000 | |
| 484 | N | A | -1.6582 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -1.7451 | |
| 487 | A | A | 0.0000 | |
| 488 | P | A | 0.0000 | |
| 489 | R | A | -0.3835 | |
| 490 | S | A | -0.1112 | |
| 491 | F | A | 0.0000 | |
| 492 | T | A | -0.2499 | |
| 493 | H | A | -0.5563 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -1.3824 | |
| 496 | I | A | 0.0000 | |
| 497 | N | A | -2.6433 | |
| 498 | K | A | -2.8646 | |
| 499 | R | A | -2.0535 | |
| 500 | N | A | 0.0000 | |
| 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 | -0.5905 | |
| 508 | K | A | -2.0952 | |
| 509 | G | A | -1.7657 | |
| 510 | N | A | -1.7182 | |
| 511 | T | A | 0.0000 | |
| 512 | Q | A | 0.0000 | |
| 513 | I | A | 0.0000 | |
| 514 | Y | A | 0.0000 | |
| 515 | K | A | -0.8683 | |
| 516 | H | A | 0.0000 | |
| 517 | V | A | 1.2056 | |
| 518 | I | A | 2.7887 | |
| 519 | V | A | 2.1152 | |
| 520 | D | A | 0.8995 | |
| 521 | L | A | 0.4459 | |
| 522 | S | A | 0.0000 | |
| 523 | A | A | -0.2267 | |
| 1 | Q | B | -1.4700 | |
| 2 | V | B | -0.9596 | |
| 3 | Q | B | -1.5951 | |
| 4 | L | B | 0.0000 | |
| 5 | V | B | -0.2528 | |
| 6 | E | B | 0.0000 | |
| 7 | S | B | -0.6494 | |
| 8 | G | B | -0.8129 | |
| 9 | G | B | 0.0185 | |
| 10 | G | B | 0.6696 | |
| 11 | V | B | 1.6622 | |
| 12 | V | B | 0.0320 | |
| 13 | Q | B | -1.2014 | |
| 14 | P | B | -1.4475 | |
| 15 | G | B | -1.8781 | |
| 16 | R | B | -2.6086 | |
| 17 | S | B | -2.0532 | |
| 18 | L | B | -1.3740 | |
| 19 | R | B | -2.1806 | |
| 20 | L | B | 0.0000 | |
| 21 | S | B | -0.9865 | |
| 22 | C | B | 0.0000 | |
| 23 | E | B | -2.1376 | |
| 24 | V | B | 0.0000 | |
| 25 | S | B | -1.2187 | |
| 26 | G | B | -1.0174 | |
| 27 | F | B | -0.5333 | |
| 28 | T | B | -0.4616 | |
| 29 | F | B | 0.0000 | |
| 30 | N | B | -1.5570 | |
| 31 | K | B | -0.8995 | |
| 32 | Y | B | -0.3896 | |
| 33 | G | B | 0.0000 | |
| 34 | M | 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 | -0.7151 | |
| 40 | A | B | -1.1115 | |
| 41 | P | B | -0.8963 | |
| 42 | G | B | -1.4448 | |
| 43 | K | B | -2.3734 | |
| 44 | G | B | -1.5651 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -1.0541 | |
| 47 | W | B | 0.0000 | |
| 48 | V | B | 0.0000 | |
| 49 | A | B | 0.0000 | |
| 50 | V | B | 0.0000 | |
| 51 | L | B | 0.0000 | |
| 52 | S | B | -0.8923 | |
| 53 | Y | B | -0.8827 | |
| 54 | D | B | -1.4612 | |
| 55 | G | B | -1.3601 | |
| 56 | T | B | -1.0901 | |
| 57 | D | B | -1.4844 | |
| 58 | K | B | -0.9825 | |
| 59 | Y | B | -0.3032 | |
| 60 | Y | B | -0.7358 | |
| 61 | A | B | 0.0000 | |
| 62 | D | B | -2.6479 | |
| 63 | S | B | -1.7780 | |
| 64 | V | B | 0.0000 | |
| 65 | K | B | -2.5072 | |
| 66 | G | B | -1.7399 | |
| 67 | R | B | -1.4922 | |
| 68 | F | B | 0.0000 | |
| 69 | T | B | -0.8795 | |
| 70 | I | B | 0.0000 | |
| 71 | S | B | -0.5763 | |
| 72 | R | B | -1.3543 | |
| 73 | D | B | -1.8268 | |
| 74 | T | B | -1.5358 | |
| 75 | S | B | -1.4486 | |
| 76 | K | B | -2.5989 | |
| 77 | N | B | -2.2946 | |
| 78 | T | B | 0.0000 | |
| 79 | L | B | 0.0000 | |
| 80 | Y | B | 0.0000 | |
| 81 | L | B | 0.0000 | |
| 82 | Q | B | -1.3034 | |
| 83 | M | B | 0.0000 | |
| 84 | N | B | -1.9324 | |
| 85 | S | B | -1.7585 | |
| 86 | L | B | 0.0000 | |
| 87 | R | B | -1.5806 | |
| 88 | V | B | 0.0800 | |
| 89 | E | B | -1.3787 | |
| 90 | D | B | 0.0000 | |
| 91 | T | B | 0.0802 | |
| 92 | A | B | 0.0000 | |
| 93 | V | B | 0.4206 | |
| 94 | Y | B | 0.0000 | |
| 95 | Y | B | 0.0000 | |
| 96 | C | B | 0.0000 | |
| 97 | G | B | 0.0000 | |
| 98 | K | B | 0.0000 | |
| 99 | D | B | 0.0000 | |
| 100 | R | B | -0.1355 | |
| 101 | F | B | 0.0000 | |
| 102 | P | B | 0.0000 | |
| 103 | L | B | 0.0000 | |
| 104 | G | B | -0.1637 | |
| 105 | T | B | 0.0000 | |
| 106 | M | B | 0.0000 | |
| 107 | I | B | 0.3376 | |
| 108 | V | B | 0.0000 | |
| 109 | V | B | 0.0000 | |
| 110 | S | B | -0.3247 | |
| 111 | S | B | -0.3898 | |
| 112 | W | B | -0.5218 | |
| 113 | G | B | 0.0000 | |
| 114 | Q | B | -1.2372 | |
| 115 | G | B | 0.0000 | |
| 116 | T | B | 0.2603 | |
| 117 | L | B | 1.0972 | |
| 118 | V | B | 0.0000 | |
| 119 | T | B | 0.6967 | |
| 120 | V | B | 0.0000 | |
| 121 | S | B | -0.0319 | |
| 122 | S | B | -0.2713 | |
| 1 | E | C | -1.7108 | |
| 2 | I | C | -0.2424 | |
| 3 | V | C | 0.7327 | |
| 4 | L | C | 0.0000 | |
| 5 | T | C | -0.7557 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.9285 | |
| 8 | P | C | -0.5732 | |
| 9 | G | C | -0.9803 | |
| 10 | T | C | -0.6994 | |
| 11 | L | C | -0.2186 | |
| 12 | S | C | -0.2098 | |
| 13 | L | C | -0.4810 | |
| 14 | S | C | -1.0467 | |
| 15 | P | C | -1.5617 | |
| 16 | G | C | -2.1334 | |
| 17 | E | C | -2.8109 | |
| 18 | R | C | -3.0681 | |
| 19 | A | C | 0.0000 | |
| 20 | T | C | -0.6457 | |
| 21 | L | C | 0.0000 | |
| 22 | S | C | -0.9216 | |
| 23 | C | C | 0.0000 | |
| 24 | R | C | -2.2973 | |
| 25 | A | C | -1.1205 | |
| 26 | S | C | -0.9243 | |
| 27 | Q | C | -1.5825 | |
| 28 | S | C | -1.1667 | |
| 29 | F | C | -0.4336 | |
| 30 | S | C | -0.1762 | |
| 31 | S | C | 0.0000 | |
| 32 | S | C | 0.0000 | |
| 33 | Y | C | 0.1325 | |
| 34 | L | C | 0.0000 | |
| 35 | A | C | 0.0000 | |
| 36 | W | C | 0.0000 | |
| 37 | Y | C | 0.0000 | |
| 38 | Q | C | 0.0000 | |
| 39 | Q | C | 0.0000 | |
| 40 | K | C | -1.3891 | |
| 41 | P | C | -0.9104 | |
| 42 | G | C | -1.3375 | |
| 43 | Q | C | -1.8548 | |
| 44 | A | C | -1.3126 | |
| 45 | P | C | 0.0000 | |
| 46 | R | C | -1.4027 | |
| 47 | L | C | 0.0000 | |
| 48 | L | C | 0.0000 | |
| 49 | L | C | 0.0000 | |
| 50 | Y | C | 0.0000 | |
| 51 | G | C | 0.0000 | |
| 52 | A | C | 0.0000 | |
| 53 | S | C | -0.4144 | |
| 54 | I | C | 0.0000 | |
| 55 | R | C | -1.3534 | |
| 56 | A | C | 0.0000 | |
| 57 | T | C | -1.2556 | |
| 58 | D | C | -2.2920 | |
| 59 | I | C | 0.0000 | |
| 60 | P | C | -1.6435 | |
| 61 | D | C | -2.2941 | |
| 62 | R | C | -1.9968 | |
| 63 | F | C | 0.0000 | |
| 64 | S | C | -0.7815 | |
| 65 | G | C | -0.4005 | |
| 66 | S | C | -0.6130 | |
| 67 | G | C | -1.0592 | |
| 68 | S | C | -0.9559 | |
| 69 | G | C | -1.0775 | |
| 70 | T | C | -1.6801 | |
| 71 | D | C | -2.1858 | |
| 72 | F | C | 0.0000 | |
| 73 | T | C | -0.7745 | |
| 74 | L | C | 0.0000 | |
| 75 | T | C | -0.7960 | |
| 76 | I | C | 0.0000 | |
| 77 | A | C | -2.3187 | |
| 78 | R | C | -3.2831 | |
| 79 | L | C | 0.0000 | |
| 80 | E | C | -2.4445 | |
| 81 | P | C | -1.5669 | |
| 82 | E | C | -2.2826 | |
| 83 | D | C | 0.0000 | |
| 84 | F | C | -0.4241 | |
| 85 | A | C | 0.0000 | |
| 86 | V | C | -0.3634 | |
| 87 | Y | C | 0.0000 | |
| 88 | Y | C | 0.0000 | |
| 89 | C | C | 0.0000 | |
| 90 | Q | C | 0.0000 | |
| 91 | Q | C | 0.0000 | |
| 92 | Y | C | 0.0000 | |
| 93 | G | C | -0.1890 | |
| 94 | S | C | -0.4432 | |
| 95 | S | C | -0.6313 | |
| 96 | P | C | -0.5864 | |
| 97 | Y | C | 0.0000 | |
| 98 | T | C | -0.1308 | |
| 99 | F | C | 0.0360 | |
| 100 | G | C | 0.0000 | |
| 101 | Q | C | -1.5358 | |
| 102 | G | C | 0.0000 | |
| 103 | T | C | 0.0000 | |
| 104 | K | C | -1.0887 | |
| 105 | L | C | 0.0000 | |
| 106 | E | C | -0.1131 | |
| 107 | I | C | 0.8543 | |
| 108 | K | C | -0.8305 |
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 | -0.6789 | 4.3431 | View | CSV | PDB |
| 4.5 | -0.7246 | 4.3433 | View | CSV | PDB |
| 5.0 | -0.7784 | 4.344 | View | CSV | PDB |
| 5.5 | -0.8295 | 4.3461 | View | CSV | PDB |
| 6.0 | -0.8652 | 4.3517 | View | CSV | PDB |
| 6.5 | -0.8773 | 4.3636 | View | CSV | PDB |
| 7.0 | -0.8672 | 4.3823 | View | CSV | PDB |
| 7.5 | -0.8425 | 4.4053 | View | CSV | PDB |
| 8.0 | -0.8094 | 4.4301 | View | CSV | PDB |
| 8.5 | -0.7694 | 4.4555 | View | CSV | PDB |
| 9.0 | -0.7221 | 4.4809 | 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