| Chain sequence(s) |
A: KKPAKPKCPAVCTCTKDNALCENARSIPRTVPPDVISLSFVRSGFTEISEGSFLFTPSLQLLLFTSNSFDVISDDAFIGLPHLEYLFIENNNIKSISRHTFRGLKSLIHLSLANNNLQTLPKDIFKGLDSLTNVDLRGNSFNCDCKLKWLVEWLGHTNATVEDIYCEGPPEYKKRKINSLSSKDFDCIITEFAKSQDLPYQSLSIDTFSYLNDEYVVIAQPFTGKCIFLEWDHVEKTFRNYDNITGTSTVVCKPIVIETQLYVIVAQLFGGSHIYKRDSFANKFIKIQDIEILKIRKPNDIETFKIENNWYFVVADSSKAGFTTIYKWNGNGFYSHQSLHAWYRDTDVEYLEIVRTPQTLRTPHLILSSSSQRPVIYQWNKATQLFTNQTDIPNMEDVYAVKHFSVKGDVYICLTRFIGDSKVMKWGGSSFQDIQRMPSRGSMVFQPLQINNYQYAILGSDYSFTQVYNWDAEKAKFVKFQELNVQAPRSFTHVSINKRNFLFASSFKGNTQIYKHVIVDLSA
C: EIVLTQSPGTLSLSPGERATLSCRASQSVSSSSLAWYQQIPGRAPRLLMYGASNRAAGIPDRFSGSGSGTDFTLSISRLEPEDFAVYYCQQYGTLPRTFGPGTKVEVK B: EVQLVQSGGGVVRPGGSLRLSCAVSGFTFDHYGMSWVRQAPGKGLEWVSNINWNGGSTGYADSVKGRFSISRDNAKKSLYLQMNSLRAEDTAFYYCARDYTPYSHDSSLYYWGPGILVTVSSA 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 (00:09:25)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/e51efff9672d23e/tmp/folded.pdb (00:09:25)
[INFO] Main: Simulation completed successfully. (00:20:39)
|
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 | -2.5759 | |
| 2 | K | A | -2.8858 | |
| 3 | P | A | -1.9604 | |
| 4 | A | A | -1.9568 | |
| 5 | K | A | -2.4910 | |
| 6 | P | A | -1.9514 | |
| 7 | K | A | -2.0654 | |
| 8 | C | A | -0.6259 | |
| 9 | P | A | 0.0000 | |
| 10 | A | A | 0.2187 | |
| 11 | V | A | 0.2041 | |
| 12 | C | A | 0.2039 | |
| 13 | T | A | 0.1301 | |
| 14 | C | A | -0.4625 | |
| 15 | T | A | -1.0290 | |
| 16 | K | A | -2.2714 | |
| 17 | D | A | -1.8191 | |
| 18 | N | A | 0.0000 | |
| 19 | A | A | 0.0000 | |
| 20 | L | A | 0.0000 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | -1.5865 | |
| 23 | N | A | -2.0359 | |
| 24 | A | A | 0.0000 | |
| 25 | R | A | -2.4194 | |
| 26 | S | A | -1.6264 | |
| 27 | I | A | 0.0000 | |
| 28 | P | A | -0.9610 | |
| 29 | R | A | -1.5174 | |
| 30 | T | A | -1.1730 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | P | A | -0.8601 | |
| 34 | D | A | -2.0723 | |
| 35 | V | A | 0.0000 | |
| 36 | I | A | -0.3820 | |
| 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 | -1.3890 | |
| 43 | S | A | -1.5778 | |
| 44 | G | A | -1.9995 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -1.6765 | |
| 47 | E | A | -1.8798 | |
| 48 | I | A | 0.0000 | |
| 49 | S | A | -1.6128 | |
| 50 | E | A | -2.0531 | |
| 51 | G | A | 0.0000 | |
| 52 | S | A | -0.4123 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | 1.4427 | |
| 55 | F | A | 0.7009 | |
| 56 | T | A | 0.0000 | |
| 57 | P | A | 0.0047 | |
| 58 | S | A | -0.6367 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -0.6027 | |
| 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 | -0.5331 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | -1.4026 | |
| 69 | F | A | 0.0000 | |
| 70 | D | A | -1.9710 | |
| 71 | V | A | -1.1720 | |
| 72 | I | A | 0.0000 | |
| 73 | S | A | -1.6730 | |
| 74 | D | A | -2.1985 | |
| 75 | D | A | -1.8081 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | -0.0296 | |
| 79 | G | A | 0.1604 | |
| 80 | L | A | 0.0000 | |
| 81 | P | A | -1.2702 | |
| 82 | H | A | -1.6013 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -0.8901 | |
| 85 | Y | A | -0.2350 | |
| 86 | L | A | 0.0000 | |
| 87 | F | A | 0.0000 | |
| 88 | I | A | 0.0000 | |
| 89 | E | A | 0.0000 | |
| 90 | N | A | 0.0000 | |
| 91 | N | A | 0.0000 | |
| 92 | N | A | -2.0888 | |
| 93 | I | A | 0.0000 | |
| 94 | K | A | -2.6218 | |
| 95 | S | A | -1.5953 | |
| 96 | I | A | 0.0000 | |
| 97 | S | A | -1.1917 | |
| 98 | R | A | -2.6450 | |
| 99 | H | A | -2.3835 | |
| 100 | T | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | R | A | -2.3439 | |
| 103 | G | A | -1.4266 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -2.9123 | |
| 106 | S | A | -1.6235 | |
| 107 | L | A | 0.0000 | |
| 108 | I | A | -0.2586 | |
| 109 | H | A | -0.1891 | |
| 110 | L | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | A | A | 0.0000 | |
| 114 | N | A | 0.0000 | |
| 115 | N | A | 0.0000 | |
| 116 | N | A | -2.2683 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -2.2459 | |
| 119 | T | A | -1.5911 | |
| 120 | L | A | 0.0000 | |
| 121 | P | A | -1.4892 | |
| 122 | K | A | -2.1301 | |
| 123 | D | A | -2.4603 | |
| 124 | I | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | K | A | -3.3025 | |
| 127 | G | A | -2.7051 | |
| 128 | L | A | 0.0000 | |
| 129 | D | A | -2.7812 | |
| 130 | S | A | -1.5376 | |
| 131 | L | A | 0.0000 | |
| 132 | T | A | -0.6651 | |
| 133 | N | A | -0.7747 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | -0.7940 | |
| 136 | L | A | 0.0000 | |
| 137 | R | A | -1.0141 | |
| 138 | G | A | -0.7801 | |
| 139 | N | A | -1.4270 | |
| 140 | S | A | -1.5391 | |
| 141 | F | A | 0.0000 | |
| 142 | N | A | -1.7922 | |
| 143 | C | A | 0.0000 | |
| 144 | D | A | -1.5014 | |
| 145 | C | A | -1.3635 | |
| 146 | K | A | -1.9795 | |
| 147 | L | A | 0.0000 | |
| 148 | K | A | -1.6287 | |
| 149 | W | A | -1.1122 | |
| 150 | L | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | E | A | -1.5216 | |
| 153 | W | A | -1.3347 | |
| 154 | L | A | -0.8562 | |
| 155 | G | A | -1.4224 | |
| 156 | H | A | -1.6344 | |
| 157 | T | A | -1.4387 | |
| 158 | N | A | -1.8097 | |
| 159 | A | A | 0.0000 | |
| 160 | T | A | -0.8460 | |
| 161 | V | A | -0.9888 | |
| 162 | E | A | -1.6792 | |
| 163 | D | A | -1.8576 | |
| 164 | I | A | 0.0000 | |
| 165 | Y | A | -1.7456 | |
| 166 | C | A | 0.0000 | |
| 167 | E | A | -3.2171 | |
| 168 | G | A | -2.5031 | |
| 169 | P | A | -1.8335 | |
| 170 | P | A | -2.1073 | |
| 171 | E | A | -2.8383 | |
| 172 | Y | A | -2.7616 | |
| 173 | K | A | -3.7049 | |
| 174 | K | A | -3.6725 | |
| 175 | R | A | -3.4152 | |
| 176 | K | A | -2.4594 | |
| 177 | I | A | 0.0000 | |
| 178 | N | A | -1.5225 | |
| 179 | S | A | -1.0499 | |
| 180 | L | A | -1.2297 | |
| 181 | S | A | -1.4017 | |
| 182 | S | A | -1.7735 | |
| 183 | K | A | -2.7313 | |
| 184 | D | A | -2.3838 | |
| 185 | F | A | -1.9093 | |
| 186 | D | A | -1.8881 | |
| 187 | C | A | 0.0000 | |
| 188 | I | A | 1.9230 | |
| 189 | I | A | 1.9106 | |
| 190 | T | A | 1.3426 | |
| 191 | E | A | -0.4361 | |
| 192 | F | A | 0.0000 | |
| 193 | A | A | -1.2325 | |
| 194 | K | A | -2.3391 | |
| 195 | S | A | -1.5824 | |
| 196 | Q | A | -1.3763 | |
| 197 | D | A | -1.7021 | |
| 198 | L | A | 0.0000 | |
| 199 | P | A | -0.8723 | |
| 200 | Y | A | -0.5755 | |
| 201 | Q | A | -0.7666 | |
| 202 | S | A | 0.0000 | |
| 203 | L | A | 0.2578 | |
| 204 | S | A | -0.0588 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -0.4421 | |
| 207 | T | A | -0.4337 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.8546 | |
| 210 | Y | A | 0.0000 | |
| 211 | L | A | 0.2165 | |
| 212 | N | A | -1.5273 | |
| 213 | D | A | -2.3805 | |
| 214 | E | A | -1.9133 | |
| 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 | 0.8577 | |
| 222 | F | A | 1.7992 | |
| 223 | T | A | 0.5747 | |
| 224 | G | A | 0.0000 | |
| 225 | K | A | -0.6238 | |
| 226 | C | A | 0.0000 | |
| 227 | I | A | -0.6424 | |
| 228 | F | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | E | A | -2.0689 | |
| 231 | W | A | 0.0000 | |
| 232 | D | A | -2.2887 | |
| 233 | H | A | -1.7722 | |
| 234 | V | A | -0.3136 | |
| 235 | E | A | -2.3937 | |
| 236 | K | A | -2.7294 | |
| 237 | T | A | -1.9991 | |
| 238 | F | A | 0.0000 | |
| 239 | R | A | -2.6336 | |
| 240 | N | A | -2.1873 | |
| 241 | Y | A | -1.1476 | |
| 242 | D | A | -1.5491 | |
| 243 | N | A | -1.4699 | |
| 244 | I | A | 0.0000 | |
| 245 | T | A | -0.5871 | |
| 246 | G | A | -0.1621 | |
| 247 | T | A | 0.4816 | |
| 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 | -0.4005 | |
| 254 | P | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | -0.0456 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -1.9486 | |
| 259 | T | A | -0.9567 | |
| 260 | Q | A | -1.0946 | |
| 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 | 1.0908 | |
| 269 | F | A | 1.9406 | |
| 270 | G | A | 0.7780 | |
| 271 | G | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | H | A | -1.1334 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | -0.7687 | |
| 276 | K | A | -0.7044 | |
| 277 | R | A | 0.0000 | |
| 278 | D | A | -0.7381 | |
| 279 | S | A | -0.1836 | |
| 280 | F | A | 1.0914 | |
| 281 | A | A | -0.1639 | |
| 282 | N | A | -1.4644 | |
| 283 | K | A | -2.0433 | |
| 284 | F | A | -1.1516 | |
| 285 | I | A | -0.5684 | |
| 286 | K | A | -1.5415 | |
| 287 | I | A | -0.5400 | |
| 288 | Q | A | -1.3854 | |
| 289 | D | A | -2.0651 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -0.4615 | |
| 292 | I | A | 1.6538 | |
| 293 | L | A | 1.6995 | |
| 294 | K | A | 0.3769 | |
| 295 | I | A | 0.0000 | |
| 296 | R | A | -0.3036 | |
| 297 | K | A | -0.7278 | |
| 298 | P | A | 0.0000 | |
| 299 | N | A | -0.8584 | |
| 300 | D | A | -0.6361 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -0.3331 | |
| 303 | T | A | -0.3501 | |
| 304 | F | A | 0.0000 | |
| 305 | K | A | -2.0112 | |
| 306 | I | A | 0.0000 | |
| 307 | E | A | -2.9856 | |
| 308 | N | A | -2.5850 | |
| 309 | N | A | -2.0510 | |
| 310 | W | A | -1.1922 | |
| 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 | -1.2062 | |
| 318 | S | A | -1.4052 | |
| 319 | K | A | -1.5643 | |
| 320 | A | A | -0.5654 | |
| 321 | G | A | 0.0000 | |
| 322 | F | A | 0.0308 | |
| 323 | T | A | 0.0000 | |
| 324 | T | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | K | A | -0.5284 | |
| 328 | W | A | -0.8452 | |
| 329 | N | A | -1.7475 | |
| 330 | G | A | -1.6870 | |
| 331 | N | A | -1.7099 | |
| 332 | G | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | Y | A | 0.1252 | |
| 335 | S | A | -0.1182 | |
| 336 | H | A | -0.1687 | |
| 337 | Q | A | -0.1649 | |
| 338 | S | A | -0.1416 | |
| 339 | L | A | 0.0000 | |
| 340 | H | A | 0.1325 | |
| 341 | A | A | 0.3850 | |
| 342 | W | A | 0.6488 | |
| 343 | Y | A | 0.0464 | |
| 344 | R | A | -1.4543 | |
| 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 | -0.2526 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | -0.8353 | |
| 353 | I | A | 0.0000 | |
| 354 | V | A | -0.4169 | |
| 355 | R | A | -0.7237 | |
| 356 | T | A | -0.5669 | |
| 357 | P | A | -0.5906 | |
| 358 | Q | A | -0.8141 | |
| 359 | T | A | -0.1357 | |
| 360 | L | A | 0.3543 | |
| 361 | R | A | -0.9418 | |
| 362 | T | A | -0.8553 | |
| 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 | -1.6138 | |
| 371 | S | A | -2.1069 | |
| 372 | Q | A | -2.8679 | |
| 373 | R | A | -3.9369 | |
| 374 | P | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | Q | A | -1.1592 | |
| 379 | W | A | 0.0000 | |
| 380 | N | A | -1.4082 | |
| 381 | K | A | -2.1791 | |
| 382 | A | A | -0.9810 | |
| 383 | T | A | -0.7417 | |
| 384 | Q | A | -1.0687 | |
| 385 | L | A | -0.4065 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.0786 | |
| 388 | N | A | -1.9346 | |
| 389 | Q | A | -2.2494 | |
| 390 | T | A | -1.9770 | |
| 391 | D | A | -2.6465 | |
| 392 | I | A | 0.0000 | |
| 393 | P | A | -2.1503 | |
| 394 | N | A | -2.5893 | |
| 395 | M | A | 0.0000 | |
| 396 | E | A | -3.9823 | |
| 397 | D | A | -3.1022 | |
| 398 | V | A | 0.0000 | |
| 399 | Y | A | -0.5248 | |
| 400 | A | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -0.4714 | |
| 403 | H | A | -0.6038 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -1.3013 | |
| 406 | V | A | 0.0000 | |
| 407 | K | A | -2.3127 | |
| 408 | G | A | -1.8930 | |
| 409 | D | A | -2.0572 | |
| 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 | -0.3396 | |
| 417 | F | A | 0.8948 | |
| 418 | I | A | 1.2282 | |
| 419 | G | A | -0.4144 | |
| 420 | D | A | -1.5113 | |
| 421 | S | A | 0.0000 | |
| 422 | K | A | -1.5639 | |
| 423 | V | A | 0.0000 | |
| 424 | M | A | 0.0000 | |
| 425 | K | A | -1.6461 | |
| 426 | W | A | -1.2082 | |
| 427 | G | A | -1.1444 | |
| 428 | G | A | -0.8671 | |
| 429 | S | A | -0.6396 | |
| 430 | S | A | -1.0480 | |
| 431 | F | A | 0.0000 | |
| 432 | Q | A | -2.3257 | |
| 433 | D | A | -2.5950 | |
| 434 | I | A | -1.3718 | |
| 435 | Q | A | -1.7847 | |
| 436 | R | A | -2.6132 | |
| 437 | M | A | 0.0000 | |
| 438 | P | A | -1.1155 | |
| 439 | S | A | 0.0000 | |
| 440 | R | A | -0.4878 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | M | A | 0.3496 | |
| 444 | V | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | Q | A | -0.3395 | |
| 447 | P | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | Q | A | -1.7512 | |
| 450 | I | A | 0.0000 | |
| 451 | N | A | -2.2979 | |
| 452 | N | A | -1.9949 | |
| 453 | Y | A | -1.1402 | |
| 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 | -0.0724 | |
| 462 | Y | A | 0.8010 | |
| 463 | S | A | 0.1855 | |
| 464 | F | A | 0.3195 | |
| 465 | T | A | 0.0000 | |
| 466 | Q | A | -0.9131 | |
| 467 | V | A | 0.0000 | |
| 468 | Y | A | 0.0000 | |
| 469 | N | A | -0.5899 | |
| 470 | W | A | 0.0000 | |
| 471 | D | A | -1.5946 | |
| 472 | A | A | -1.8204 | |
| 473 | E | A | -2.7872 | |
| 474 | K | A | -2.7594 | |
| 475 | A | A | -1.5827 | |
| 476 | K | A | -1.5329 | |
| 477 | F | A | 0.0000 | |
| 478 | V | A | -0.6007 | |
| 479 | K | A | -1.5547 | |
| 480 | F | A | -0.8130 | |
| 481 | Q | A | -1.2733 | |
| 482 | E | A | -1.9857 | |
| 483 | L | A | 0.0000 | |
| 484 | N | A | -1.6849 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -1.8382 | |
| 487 | A | A | 0.0000 | |
| 488 | P | A | 0.0000 | |
| 489 | R | A | -0.3718 | |
| 490 | S | A | -0.1001 | |
| 491 | F | A | 0.0000 | |
| 492 | T | A | -0.2599 | |
| 493 | H | A | -0.5820 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -1.4252 | |
| 496 | I | A | 0.0000 | |
| 497 | N | A | -2.6800 | |
| 498 | K | A | -2.8371 | |
| 499 | R | A | -2.0845 | |
| 500 | N | A | -1.4185 | |
| 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 | -0.6531 | |
| 508 | K | A | -2.1636 | |
| 509 | G | A | -1.8895 | |
| 510 | N | A | -1.9346 | |
| 511 | T | A | 0.0000 | |
| 512 | Q | A | 0.0000 | |
| 513 | I | A | 0.0000 | |
| 514 | Y | A | 0.0000 | |
| 515 | K | A | -0.9595 | |
| 516 | H | A | 0.0000 | |
| 517 | V | A | 1.1369 | |
| 518 | I | A | 2.7516 | |
| 519 | V | A | 2.1365 | |
| 520 | D | A | 0.7995 | |
| 521 | L | A | 0.3795 | |
| 522 | S | A | -0.6629 | |
| 523 | A | A | -0.2048 | |
| 1 | E | B | -2.1502 | |
| 2 | V | B | -1.3189 | |
| 3 | Q | B | -1.2003 | |
| 4 | L | B | 0.0000 | |
| 5 | V | B | 1.3235 | |
| 6 | Q | B | 0.5316 | |
| 7 | S | B | -0.1818 | |
| 8 | G | B | -0.8545 | |
| 9 | G | B | 0.0246 | |
| 10 | G | B | 0.8296 | |
| 11 | V | B | 1.4480 | |
| 12 | V | B | -0.1675 | |
| 13 | R | B | -1.8228 | |
| 14 | P | B | -1.7584 | |
| 15 | G | B | -1.4592 | |
| 16 | G | B | -1.0696 | |
| 17 | S | B | -1.3789 | |
| 18 | L | B | -1.0971 | |
| 19 | R | B | -2.1516 | |
| 20 | L | B | 0.0000 | |
| 21 | S | B | -0.3720 | |
| 22 | C | B | 0.0000 | |
| 23 | A | B | -0.3710 | |
| 24 | V | B | 0.0000 | |
| 25 | S | B | -1.0347 | |
| 26 | G | B | -1.2624 | |
| 27 | F | B | -0.6946 | |
| 28 | T | B | -0.5927 | |
| 29 | F | B | 0.0000 | |
| 30 | D | B | -1.4849 | |
| 31 | H | B | -0.6934 | |
| 32 | Y | B | -0.2502 | |
| 33 | G | B | 0.0000 | |
| 34 | M | B | 0.0000 | |
| 35 | S | B | 0.0000 | |
| 36 | W | B | 0.0000 | |
| 37 | V | B | 0.0000 | |
| 38 | R | B | 0.0000 | |
| 39 | Q | B | -0.5587 | |
| 40 | A | B | -0.9497 | |
| 41 | P | B | -0.7943 | |
| 42 | G | B | -1.4489 | |
| 43 | K | B | -2.2067 | |
| 44 | G | B | -1.3060 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -0.9125 | |
| 47 | W | B | 0.0000 | |
| 48 | V | B | 0.0000 | |
| 49 | S | B | 0.0000 | |
| 50 | N | B | 0.0000 | |
| 51 | I | B | 0.0000 | |
| 52 | N | B | 0.0000 | |
| 53 | W | B | 0.0000 | |
| 54 | N | B | -1.1660 | |
| 55 | G | B | -0.8226 | |
| 56 | G | B | -0.7139 | |
| 57 | S | B | -0.2727 | |
| 58 | T | B | -0.1116 | |
| 59 | G | B | 0.0000 | |
| 60 | Y | B | -0.7354 | |
| 61 | A | B | 0.0000 | |
| 62 | D | B | -2.7315 | |
| 63 | S | B | -1.8428 | |
| 64 | V | B | 0.0000 | |
| 65 | K | B | -2.6503 | |
| 66 | G | B | -1.7945 | |
| 67 | R | B | -1.5886 | |
| 68 | F | B | 0.0000 | |
| 69 | S | B | -0.9653 | |
| 70 | I | B | 0.0000 | |
| 71 | S | B | -0.5162 | |
| 72 | R | B | -1.2116 | |
| 73 | D | B | -1.7399 | |
| 74 | N | B | -2.0472 | |
| 75 | A | B | -1.6077 | |
| 76 | K | B | -2.5744 | |
| 77 | K | B | -2.5834 | |
| 78 | S | B | -1.3812 | |
| 79 | L | B | 0.0000 | |
| 80 | Y | B | -0.5916 | |
| 81 | L | B | 0.0000 | |
| 82 | Q | B | -1.3268 | |
| 83 | M | B | 0.0000 | |
| 84 | N | B | -1.5385 | |
| 85 | S | B | -1.2892 | |
| 86 | L | B | 0.0000 | |
| 87 | R | B | -2.3630 | |
| 88 | A | B | -1.7773 | |
| 89 | E | B | -2.2357 | |
| 90 | D | B | 0.0000 | |
| 91 | T | B | -0.3362 | |
| 92 | A | B | 0.0000 | |
| 93 | F | B | 1.0492 | |
| 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 | Y | B | 0.3329 | |
| 101 | T | B | 0.0000 | |
| 102 | P | B | -0.1220 | |
| 103 | Y | B | 0.0000 | |
| 104 | S | B | 0.0000 | |
| 105 | H | B | 0.0000 | |
| 106 | D | B | 0.0000 | |
| 107 | S | B | 0.0000 | |
| 108 | S | B | 0.0000 | |
| 109 | L | B | 0.0000 | |
| 110 | Y | B | 0.3206 | |
| 111 | Y | B | 0.2302 | |
| 112 | W | B | -0.0549 | |
| 113 | G | B | 0.0000 | |
| 114 | P | B | -0.3429 | |
| 115 | G | B | 0.1699 | |
| 116 | I | B | 0.8473 | |
| 117 | L | B | 1.3036 | |
| 118 | V | B | 0.0000 | |
| 119 | T | B | 0.3004 | |
| 120 | V | B | 0.0000 | |
| 121 | S | B | -0.7355 | |
| 122 | S | B | -0.7821 | |
| 123 | A | B | -0.1872 | |
| 1 | E | C | -1.4997 | |
| 2 | I | C | -0.1109 | |
| 3 | V | C | 0.8218 | |
| 4 | L | C | 0.0000 | |
| 5 | T | C | -0.5654 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.7984 | |
| 8 | P | C | -0.5271 | |
| 9 | G | C | -0.7594 | |
| 10 | T | C | -0.6509 | |
| 11 | L | C | -0.2920 | |
| 12 | S | C | -0.4022 | |
| 13 | L | C | -0.7289 | |
| 14 | S | C | -1.2223 | |
| 15 | P | C | -1.7171 | |
| 16 | G | C | -2.2770 | |
| 17 | E | C | -2.9388 | |
| 18 | R | C | -3.2859 | |
| 19 | A | C | 0.0000 | |
| 20 | T | C | -0.5678 | |
| 21 | L | C | 0.0000 | |
| 22 | S | C | -0.9206 | |
| 23 | C | C | 0.0000 | |
| 24 | R | C | -2.3380 | |
| 25 | A | C | -1.1686 | |
| 26 | S | C | -0.9753 | |
| 27 | Q | C | -1.6778 | |
| 28 | S | C | -1.3290 | |
| 29 | V | C | 0.0000 | |
| 30 | S | C | -0.7068 | |
| 31 | S | C | -0.8116 | |
| 32 | S | C | -0.5879 | |
| 33 | S | C | 0.0000 | |
| 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 | I | C | -0.6912 | |
| 41 | P | C | -0.7851 | |
| 42 | G | C | -1.4027 | |
| 43 | R | C | -2.1837 | |
| 44 | A | C | -1.1431 | |
| 45 | P | C | 0.0000 | |
| 46 | R | C | -1.1124 | |
| 47 | L | C | 0.0000 | |
| 48 | L | C | 0.0000 | |
| 49 | M | C | 0.0000 | |
| 50 | Y | C | 0.0000 | |
| 51 | G | C | -0.5280 | |
| 52 | A | C | 0.0000 | |
| 53 | S | C | -0.7527 | |
| 54 | N | C | -0.8807 | |
| 55 | R | C | -1.5043 | |
| 56 | A | C | 0.0000 | |
| 57 | A | C | -0.6169 | |
| 58 | G | C | -0.8215 | |
| 59 | I | C | 0.0000 | |
| 60 | P | C | -1.2824 | |
| 61 | D | C | -2.1892 | |
| 62 | R | C | -1.9944 | |
| 63 | F | C | 0.0000 | |
| 64 | S | C | -0.9462 | |
| 65 | G | C | -0.5836 | |
| 66 | S | C | -0.6990 | |
| 67 | G | C | -1.0977 | |
| 68 | S | C | -1.0700 | |
| 69 | G | C | -1.2239 | |
| 70 | T | C | -1.7630 | |
| 71 | D | C | -2.1742 | |
| 72 | F | C | 0.0000 | |
| 73 | T | C | -0.7982 | |
| 74 | L | C | 0.0000 | |
| 75 | S | C | -0.8516 | |
| 76 | I | C | 0.0000 | |
| 77 | S | C | -2.4209 | |
| 78 | R | C | -3.3788 | |
| 79 | L | C | 0.0000 | |
| 80 | E | C | -2.4425 | |
| 81 | P | C | -1.5791 | |
| 82 | E | C | -2.0651 | |
| 83 | D | C | 0.0000 | |
| 84 | F | C | -0.4089 | |
| 85 | A | C | 0.0000 | |
| 86 | V | C | -0.1336 | |
| 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 | 0.0000 | |
| 94 | T | C | 0.0533 | |
| 95 | L | C | 0.5372 | |
| 96 | P | C | -0.2049 | |
| 97 | R | C | 0.0000 | |
| 98 | T | C | 0.1791 | |
| 99 | F | C | 0.2413 | |
| 100 | G | C | 0.0000 | |
| 101 | P | C | -0.5913 | |
| 102 | G | C | -0.6522 | |
| 103 | T | C | 0.0000 | |
| 104 | K | C | -0.6920 | |
| 105 | V | C | 0.0000 | |
| 106 | E | C | -0.5664 | |
| 107 | V | C | 0.4425 | |
| 108 | K | C | -1.0586 |
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 | -0.6535 | 4.3368 | View | CSV | PDB |
| 4.5 | -0.6993 | 4.3386 | View | CSV | PDB |
| 5.0 | -0.7532 | 4.3436 | View | CSV | PDB |
| 5.5 | -0.8045 | 4.3553 | View | CSV | PDB |
| 6.0 | -0.8412 | 4.3757 | View | CSV | PDB |
| 6.5 | -0.8551 | 4.4027 | View | CSV | PDB |
| 7.0 | -0.8468 | 4.433 | View | CSV | PDB |
| 7.5 | -0.8239 | 4.4644 | View | CSV | PDB |
| 8.0 | -0.7921 | 4.4961 | View | CSV | PDB |
| 8.5 | -0.7532 | 4.5276 | View | CSV | PDB |
| 9.0 | -0.7068 | 4.5583 | 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