| Chain sequence(s) |
A: KKPAKPKCPAVCTCTKDNALCENARSIPRTVPPDVISLSFVRSGFTEISEGSFLFTPSLQLLLFTSNSFDVISDDAFIGLPHLEYLFIENNNIKSISRHTFRGLKSLIHLSLANNNLQTLPKDIFKGLDSLTNVDLRGNSFNCDCKLKWLVEWLGHTNATVEDIYCEGPPEYKKRKINSLSSKDFDCIITEFAKSQDLPYQSLSIDTFSYLNDEYVVIAQPFTGKCIFLEWDHVEKTFRNYDNITGTSTVVCKPIVIETQLYVIVAQLFGGSHIYKRDSFANKFIKIQDIEILKIRKPNDIETFKIENNWYFVVADSSKAGFTTIYKWNGNGFYSHQSLHAWYRDTDVEYLEIVRTPQTLRTPHLILSSSSQRPVIYQWNKATQLFTNQTDIPNMEDVYAVKHFSVKGDVYICLTRFIGDSKVMKWGGSSFQDIQRMPSRGSMVFQPLQINNYQYAILGSDYSFTQVYNWDAEKAKFVKFQELNVQAPRSFTHVSINKRNFLFASSFKGNTQIYKHVIVDLSA
C: DIVMTQSPLSLPVTPGEPASISCRASQSLLHSNGYNYLDWYLQKPGQSPQLLISLGSNRASGVPDRFSGSGSGTDFTLKISRVEAEDVGVYYCMQALQLRTFGQGTKLEIK B: QVQLAQSGAEVKKPGASVKLSCKASGYAFTTYYIHWVRRAPGQGLEWLGIINPSNGSTTYAQSFQGRITMTRDTPTSTVYMEVSSLRSDDTAVYYCARDRFPARHFDASGLAYWGQGTLVTVSSA 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 (00:14:06)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/319cf85496e431a/tmp/folded.pdb (00:14:06)
[INFO] Main: Simulation completed successfully. (00:24:50)
|
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 | -2.5755 | |
| 2 | K | A | -2.8914 | |
| 3 | P | A | -1.9808 | |
| 4 | A | A | -1.9485 | |
| 5 | K | A | -2.5167 | |
| 6 | P | A | -1.9900 | |
| 7 | K | A | -2.1293 | |
| 8 | C | A | -0.7724 | |
| 9 | P | A | 0.0000 | |
| 10 | A | A | 0.2296 | |
| 11 | V | A | 0.4304 | |
| 12 | C | A | 0.1607 | |
| 13 | T | A | 0.1500 | |
| 14 | C | A | -0.5399 | |
| 15 | T | A | -1.0949 | |
| 16 | K | A | -2.2707 | |
| 17 | D | A | -1.6443 | |
| 18 | N | A | -0.9982 | |
| 19 | A | A | 0.0000 | |
| 20 | L | A | 0.0000 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | -0.9170 | |
| 23 | N | A | -1.2712 | |
| 24 | A | A | 0.0000 | |
| 25 | R | A | -2.1866 | |
| 26 | S | A | -1.4607 | |
| 27 | I | A | -0.9620 | |
| 28 | P | A | -0.8670 | |
| 29 | R | A | -1.4082 | |
| 30 | T | A | -1.1407 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | P | A | -0.8274 | |
| 34 | D | A | -2.0945 | |
| 35 | V | A | 0.0000 | |
| 36 | I | A | -0.7533 | |
| 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 | -0.9426 | |
| 43 | S | A | -1.1475 | |
| 44 | G | A | -1.7245 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -1.5036 | |
| 47 | E | A | -1.7278 | |
| 48 | I | A | 0.0000 | |
| 49 | S | A | -1.5502 | |
| 50 | E | A | -2.0287 | |
| 51 | G | A | 0.0000 | |
| 52 | S | A | -0.3496 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | 1.5401 | |
| 55 | F | A | 0.9106 | |
| 56 | T | A | 0.0000 | |
| 57 | P | A | 0.0018 | |
| 58 | S | A | -0.7303 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -0.9963 | |
| 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 | 0.0000 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | -1.0126 | |
| 69 | F | A | 0.0000 | |
| 70 | D | A | -1.7787 | |
| 71 | V | A | -1.1103 | |
| 72 | I | A | 0.0000 | |
| 73 | S | A | -1.6433 | |
| 74 | D | A | -2.1770 | |
| 75 | D | A | -1.8151 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | -0.0357 | |
| 79 | G | A | 0.2222 | |
| 80 | L | A | 0.0000 | |
| 81 | P | A | -1.2872 | |
| 82 | H | A | -1.7240 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -1.1011 | |
| 85 | Y | A | -0.0921 | |
| 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 | -1.3299 | |
| 93 | I | A | 0.0000 | |
| 94 | K | A | -2.3980 | |
| 95 | S | A | -1.6003 | |
| 96 | I | A | 0.0000 | |
| 97 | S | A | -1.2320 | |
| 98 | R | A | -2.5563 | |
| 99 | H | A | -2.3546 | |
| 100 | T | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | R | A | -2.3673 | |
| 103 | G | A | -1.4548 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -2.8001 | |
| 106 | S | A | -1.7663 | |
| 107 | L | A | 0.0000 | |
| 108 | I | A | -0.3426 | |
| 109 | H | A | -0.1406 | |
| 110 | L | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | A | A | 0.0000 | |
| 114 | N | A | -0.9619 | |
| 115 | N | A | 0.0000 | |
| 116 | N | A | -2.0038 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -2.0931 | |
| 119 | T | A | -1.5317 | |
| 120 | L | A | 0.0000 | |
| 121 | P | A | -1.3980 | |
| 122 | K | A | -1.9066 | |
| 123 | D | A | -1.7953 | |
| 124 | I | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | K | A | -2.9091 | |
| 127 | G | A | -2.6615 | |
| 128 | L | A | 0.0000 | |
| 129 | D | A | -2.8089 | |
| 130 | S | A | -1.6141 | |
| 131 | L | A | 0.0000 | |
| 132 | T | A | -0.7017 | |
| 133 | N | A | -0.7013 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | R | A | -1.1126 | |
| 138 | G | A | -1.1011 | |
| 139 | N | A | -1.4295 | |
| 140 | S | A | -1.7520 | |
| 141 | F | A | 0.0000 | |
| 142 | N | A | -1.8698 | |
| 143 | C | A | 0.0000 | |
| 144 | D | A | -1.6658 | |
| 145 | C | A | -1.4028 | |
| 146 | K | A | -2.0287 | |
| 147 | L | A | 0.0000 | |
| 148 | K | A | -1.7299 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | E | A | -1.6051 | |
| 153 | W | A | -1.2869 | |
| 154 | L | A | -0.8867 | |
| 155 | G | A | -1.4487 | |
| 156 | H | A | -1.6456 | |
| 157 | T | A | -1.4353 | |
| 158 | N | A | -1.8017 | |
| 159 | A | A | 0.0000 | |
| 160 | T | A | -0.8033 | |
| 161 | V | A | -0.8983 | |
| 162 | E | A | -1.5764 | |
| 163 | D | A | -1.7417 | |
| 164 | I | A | 0.0000 | |
| 165 | Y | A | -1.9151 | |
| 166 | C | A | 0.0000 | |
| 167 | E | A | -3.4463 | |
| 168 | G | A | -2.6824 | |
| 169 | P | A | -1.9449 | |
| 170 | P | A | -2.2478 | |
| 171 | E | A | -2.9478 | |
| 172 | Y | A | -2.9239 | |
| 173 | K | A | -4.1336 | |
| 174 | K | A | -4.0709 | |
| 175 | R | A | -3.5369 | |
| 176 | K | A | -2.5217 | |
| 177 | I | A | 0.0000 | |
| 178 | N | A | -1.5019 | |
| 179 | S | A | -1.0403 | |
| 180 | L | A | -1.2274 | |
| 181 | S | A | -1.3972 | |
| 182 | S | A | -1.8224 | |
| 183 | K | A | -2.7465 | |
| 184 | D | A | -2.4318 | |
| 185 | F | A | 0.0000 | |
| 186 | D | A | -1.9740 | |
| 187 | C | A | 0.0000 | |
| 188 | I | A | 1.7805 | |
| 189 | I | A | 1.5830 | |
| 190 | T | A | 1.0570 | |
| 191 | E | A | -0.5488 | |
| 192 | F | A | 0.0000 | |
| 193 | A | A | -1.0861 | |
| 194 | K | A | -2.4065 | |
| 195 | S | A | -1.5056 | |
| 196 | Q | A | -1.5597 | |
| 197 | D | A | -1.9778 | |
| 198 | L | A | 0.0000 | |
| 199 | P | A | -0.9294 | |
| 200 | Y | A | -0.5916 | |
| 201 | Q | A | -0.7574 | |
| 202 | S | A | 0.0000 | |
| 203 | L | A | 0.2140 | |
| 204 | S | A | -0.1070 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -0.4045 | |
| 207 | T | A | -0.4046 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.7671 | |
| 210 | Y | A | 0.0000 | |
| 211 | L | A | 0.2771 | |
| 212 | N | A | -1.4322 | |
| 213 | D | A | -2.1385 | |
| 214 | E | A | -1.6839 | |
| 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 | 0.8344 | |
| 222 | F | A | 1.7918 | |
| 223 | T | A | 0.5635 | |
| 224 | G | A | 0.0000 | |
| 225 | K | A | -0.6731 | |
| 226 | C | A | 0.0000 | |
| 227 | I | A | 0.0000 | |
| 228 | F | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | E | A | -1.5719 | |
| 231 | W | A | -1.9001 | |
| 232 | D | A | -2.0219 | |
| 233 | H | A | -1.6582 | |
| 234 | V | A | -0.2614 | |
| 235 | E | A | -2.3677 | |
| 236 | K | A | -2.6750 | |
| 237 | T | A | -1.9565 | |
| 238 | F | A | 0.0000 | |
| 239 | R | A | -2.4725 | |
| 240 | N | A | -1.6550 | |
| 241 | Y | A | -0.8664 | |
| 242 | D | A | -1.3401 | |
| 243 | N | A | -1.2610 | |
| 244 | I | A | 0.0000 | |
| 245 | T | A | -0.6306 | |
| 246 | G | A | -0.1435 | |
| 247 | T | A | 0.4727 | |
| 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 | -0.4027 | |
| 254 | P | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | 0.0278 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -1.9746 | |
| 259 | T | A | -0.9335 | |
| 260 | Q | A | -1.0570 | |
| 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 | 0.9920 | |
| 269 | F | A | 1.8448 | |
| 270 | G | A | 0.6627 | |
| 271 | G | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | H | A | -1.1498 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | -0.5456 | |
| 276 | K | A | -0.5484 | |
| 277 | R | A | 0.0000 | |
| 278 | D | A | -0.5161 | |
| 279 | S | A | -0.0724 | |
| 280 | F | A | 1.1720 | |
| 281 | A | A | -0.0075 | |
| 282 | N | A | -1.2559 | |
| 283 | K | A | -1.5969 | |
| 284 | F | A | -0.8044 | |
| 285 | I | A | -0.1615 | |
| 286 | K | A | -1.1002 | |
| 287 | I | A | -0.2574 | |
| 288 | Q | A | -1.2022 | |
| 289 | D | A | -2.1684 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -1.1244 | |
| 292 | I | A | 0.8650 | |
| 293 | L | A | 1.3479 | |
| 294 | K | A | 0.0473 | |
| 295 | I | A | 0.0000 | |
| 296 | R | A | -0.5546 | |
| 297 | K | A | -0.8745 | |
| 298 | P | A | 0.0000 | |
| 299 | N | A | -0.8000 | |
| 300 | D | A | -0.5769 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -0.3218 | |
| 303 | T | A | -0.3335 | |
| 304 | F | A | 0.0000 | |
| 305 | K | A | -2.0346 | |
| 306 | I | A | 0.0000 | |
| 307 | E | A | -3.0670 | |
| 308 | N | A | -2.7610 | |
| 309 | N | A | -2.5221 | |
| 310 | W | A | -1.4739 | |
| 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 | -1.1476 | |
| 318 | S | A | -1.3626 | |
| 319 | K | A | -1.5179 | |
| 320 | A | A | -0.5382 | |
| 321 | G | A | 0.0000 | |
| 322 | F | A | 0.1602 | |
| 323 | T | A | 0.0000 | |
| 324 | T | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | K | A | -0.8064 | |
| 328 | W | A | -1.1407 | |
| 329 | N | A | -1.8276 | |
| 330 | G | A | -1.9664 | |
| 331 | N | A | -1.6464 | |
| 332 | G | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | Y | A | 0.2241 | |
| 335 | S | A | -0.1663 | |
| 336 | H | A | -0.2507 | |
| 337 | Q | A | -0.2204 | |
| 338 | S | A | -0.1167 | |
| 339 | L | A | 0.0000 | |
| 340 | H | A | 0.0000 | |
| 341 | A | A | 0.4351 | |
| 342 | W | A | 0.6292 | |
| 343 | Y | A | -0.0302 | |
| 344 | R | A | -1.3762 | |
| 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 | -0.2433 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | -0.8179 | |
| 353 | I | A | 0.0000 | |
| 354 | V | A | -0.2997 | |
| 355 | R | A | -0.6453 | |
| 356 | T | A | -0.4937 | |
| 357 | P | A | -0.5121 | |
| 358 | Q | A | -0.6415 | |
| 359 | T | A | 0.0293 | |
| 360 | L | A | 0.6263 | |
| 361 | R | A | -0.8069 | |
| 362 | T | A | 0.0000 | |
| 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 | -1.4513 | |
| 371 | S | A | -1.7473 | |
| 372 | Q | A | -2.2678 | |
| 373 | R | A | -2.8270 | |
| 374 | P | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | Q | A | -1.1515 | |
| 379 | W | A | 0.0000 | |
| 380 | N | A | -1.4047 | |
| 381 | K | A | -2.0456 | |
| 382 | A | A | -0.9538 | |
| 383 | T | A | -0.8307 | |
| 384 | Q | A | -1.3267 | |
| 385 | L | A | -0.5587 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.1268 | |
| 388 | N | A | -1.9444 | |
| 389 | Q | A | -2.2988 | |
| 390 | T | A | -1.9885 | |
| 391 | D | A | -2.5952 | |
| 392 | I | A | 0.0000 | |
| 393 | P | A | -1.8928 | |
| 394 | N | A | -2.4377 | |
| 395 | M | A | 0.0000 | |
| 396 | E | A | -3.2240 | |
| 397 | D | A | -2.6788 | |
| 398 | V | A | 0.0000 | |
| 399 | Y | A | -0.4004 | |
| 400 | A | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -0.4524 | |
| 403 | H | A | -0.5679 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -1.0074 | |
| 406 | V | A | -1.2610 | |
| 407 | K | A | -2.0547 | |
| 408 | G | A | -1.5743 | |
| 409 | D | A | -1.4808 | |
| 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 | -0.3289 | |
| 417 | F | A | 0.8307 | |
| 418 | I | A | 1.1682 | |
| 419 | G | A | -0.4550 | |
| 420 | D | A | -1.4130 | |
| 421 | S | A | 0.0000 | |
| 422 | K | A | 0.0000 | |
| 423 | V | A | 0.0000 | |
| 424 | M | A | 0.0000 | |
| 425 | K | A | -1.4351 | |
| 426 | W | A | 0.0000 | |
| 427 | G | A | -1.1020 | |
| 428 | G | A | -0.8171 | |
| 429 | S | A | -0.6672 | |
| 430 | S | A | -1.1147 | |
| 431 | F | A | 0.0000 | |
| 432 | Q | A | -2.1524 | |
| 433 | D | A | -2.3601 | |
| 434 | I | A | -1.3527 | |
| 435 | Q | A | -1.7356 | |
| 436 | R | A | -2.5146 | |
| 437 | M | A | 0.0000 | |
| 438 | P | A | -1.1322 | |
| 439 | S | A | 0.0000 | |
| 440 | R | A | -0.8463 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | M | A | 0.2875 | |
| 444 | V | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | Q | A | -0.3401 | |
| 447 | P | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | Q | A | -1.6354 | |
| 450 | I | A | 0.0000 | |
| 451 | N | A | -2.2774 | |
| 452 | N | A | -1.9492 | |
| 453 | Y | A | -1.0724 | |
| 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 | -0.2577 | |
| 462 | Y | A | 0.6407 | |
| 463 | S | A | 0.0739 | |
| 464 | F | A | 0.2087 | |
| 465 | T | A | 0.0000 | |
| 466 | Q | A | -0.8679 | |
| 467 | V | A | 0.0000 | |
| 468 | Y | A | 0.0000 | |
| 469 | N | A | -0.5485 | |
| 470 | W | A | 0.0000 | |
| 471 | D | A | -1.6671 | |
| 472 | A | A | -1.8136 | |
| 473 | E | A | -2.8360 | |
| 474 | K | A | -2.8399 | |
| 475 | A | A | -1.7055 | |
| 476 | K | A | -1.8018 | |
| 477 | F | A | 0.0000 | |
| 478 | V | A | -0.5966 | |
| 479 | K | A | -1.4702 | |
| 480 | F | A | -0.6983 | |
| 481 | Q | A | -1.0680 | |
| 482 | E | A | -1.5469 | |
| 483 | L | A | 0.0000 | |
| 484 | N | A | -1.6166 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -1.7971 | |
| 487 | A | A | 0.0000 | |
| 488 | P | A | 0.0000 | |
| 489 | R | A | -0.3992 | |
| 490 | S | A | -0.1064 | |
| 491 | F | A | 0.0000 | |
| 492 | T | A | -0.2380 | |
| 493 | H | A | -0.5594 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -1.3780 | |
| 496 | I | A | 0.0000 | |
| 497 | N | A | -2.6829 | |
| 498 | K | A | -2.8018 | |
| 499 | R | A | -1.9740 | |
| 500 | N | A | -1.3657 | |
| 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 | -0.6390 | |
| 508 | K | A | -2.1367 | |
| 509 | G | A | -1.8568 | |
| 510 | N | A | -1.9208 | |
| 511 | T | A | 0.0000 | |
| 512 | Q | A | 0.0000 | |
| 513 | I | A | 0.0000 | |
| 514 | Y | A | 0.0000 | |
| 515 | K | A | -0.9995 | |
| 516 | H | A | 0.0000 | |
| 517 | V | A | 0.7777 | |
| 518 | I | A | 2.2788 | |
| 519 | V | A | 1.7667 | |
| 520 | D | A | 0.7093 | |
| 521 | L | A | 0.3519 | |
| 522 | S | A | -0.6862 | |
| 523 | A | A | -0.3679 | |
| 1 | Q | B | -1.5532 | |
| 2 | V | B | -1.0327 | |
| 3 | Q | B | -1.7609 | |
| 4 | L | B | 0.0000 | |
| 5 | A | B | -1.0296 | |
| 6 | Q | B | 0.0000 | |
| 7 | S | B | -0.7830 | |
| 8 | G | B | -0.6078 | |
| 9 | A | B | 0.2540 | |
| 10 | E | B | -0.0694 | |
| 11 | V | B | 0.9519 | |
| 12 | K | B | -0.9895 | |
| 13 | K | B | -2.1489 | |
| 14 | P | B | -2.2305 | |
| 15 | G | B | -1.6227 | |
| 16 | A | B | -1.2632 | |
| 17 | S | B | -1.3441 | |
| 18 | V | B | 0.0000 | |
| 19 | K | B | -1.9844 | |
| 20 | L | B | 0.0000 | |
| 21 | S | B | -0.8464 | |
| 22 | C | B | 0.0000 | |
| 23 | K | B | -1.5997 | |
| 24 | A | B | 0.0000 | |
| 25 | S | B | -1.0762 | |
| 26 | G | B | -1.0494 | |
| 27 | Y | B | -0.3439 | |
| 28 | A | B | 0.0851 | |
| 29 | F | B | 0.0000 | |
| 30 | T | B | -0.1504 | |
| 31 | T | B | 0.0000 | |
| 32 | Y | B | 0.0910 | |
| 33 | Y | 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 | R | B | -0.7540 | |
| 40 | A | B | -1.0266 | |
| 41 | P | B | -1.0934 | |
| 42 | G | B | -1.2454 | |
| 43 | Q | B | -1.9227 | |
| 44 | G | B | -1.3876 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -1.0296 | |
| 47 | W | B | 0.0000 | |
| 48 | L | B | 0.0000 | |
| 49 | G | B | 0.0000 | |
| 50 | I | B | 0.0000 | |
| 51 | I | B | 0.0000 | |
| 52 | N | B | 0.0000 | |
| 53 | P | B | 0.0000 | |
| 54 | S | B | -0.5724 | |
| 55 | N | B | -1.0635 | |
| 56 | G | B | -0.8599 | |
| 57 | S | B | -0.5129 | |
| 58 | T | B | -0.2075 | |
| 59 | T | B | -0.1881 | |
| 60 | Y | B | -0.5623 | |
| 61 | A | B | -1.0658 | |
| 62 | Q | B | -1.8883 | |
| 63 | S | B | -1.1867 | |
| 64 | F | B | 0.0000 | |
| 65 | Q | B | -1.8829 | |
| 66 | G | B | -1.3624 | |
| 67 | R | B | -1.0808 | |
| 68 | I | B | 0.0000 | |
| 69 | T | B | -0.7759 | |
| 70 | M | B | 0.0000 | |
| 71 | T | B | -0.6341 | |
| 72 | R | B | -1.3573 | |
| 73 | D | B | -1.6668 | |
| 74 | T | B | -0.9956 | |
| 75 | P | B | -0.7135 | |
| 76 | T | B | -0.8545 | |
| 77 | S | B | -0.9072 | |
| 78 | T | B | 0.0000 | |
| 79 | V | B | 0.0000 | |
| 80 | Y | B | -0.8790 | |
| 81 | M | B | 0.0000 | |
| 82 | E | B | -1.4284 | |
| 83 | V | B | 0.0000 | |
| 84 | S | B | -1.1142 | |
| 85 | S | B | -1.2455 | |
| 86 | L | B | 0.0000 | |
| 87 | R | B | -3.0465 | |
| 88 | S | B | -2.3012 | |
| 89 | D | B | -2.3651 | |
| 90 | D | B | 0.0000 | |
| 91 | T | B | -0.6916 | |
| 92 | A | B | 0.0000 | |
| 93 | V | B | 0.6065 | |
| 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 | R | B | -0.2236 | |
| 101 | F | B | 0.0000 | |
| 102 | P | B | 0.0000 | |
| 103 | A | B | 0.0000 | |
| 104 | R | B | 0.0000 | |
| 105 | H | B | -0.0296 | |
| 106 | F | B | 0.2229 | |
| 107 | D | B | 0.0000 | |
| 108 | A | B | 0.0000 | |
| 109 | S | B | 0.0000 | |
| 110 | G | B | 0.0000 | |
| 111 | L | B | 0.0000 | |
| 112 | A | B | -0.0932 | |
| 113 | Y | B | -0.1433 | |
| 114 | W | B | -0.4500 | |
| 115 | G | B | 0.0000 | |
| 116 | Q | B | -1.4513 | |
| 117 | G | B | -0.5463 | |
| 118 | T | B | 0.0000 | |
| 119 | L | B | 1.0203 | |
| 120 | V | B | 0.0000 | |
| 121 | T | B | -0.0680 | |
| 122 | V | B | 0.0000 | |
| 123 | S | B | -0.9991 | |
| 124 | S | B | -0.9654 | |
| 125 | A | B | -0.2448 | |
| 1 | D | C | -1.7891 | |
| 2 | I | C | 0.0000 | |
| 3 | V | C | 0.7628 | |
| 4 | M | C | 0.0000 | |
| 5 | T | C | -0.3427 | |
| 6 | Q | C | 0.0000 | |
| 7 | S | C | -0.1145 | |
| 8 | P | C | 0.0496 | |
| 9 | L | C | 0.5023 | |
| 10 | S | C | -0.2985 | |
| 11 | L | C | -0.4041 | |
| 12 | P | C | -0.9555 | |
| 13 | V | C | 0.0000 | |
| 14 | T | C | -1.5346 | |
| 15 | P | C | -1.9444 | |
| 16 | G | C | -2.0971 | |
| 17 | E | C | -2.7857 | |
| 18 | P | C | -2.4555 | |
| 19 | A | C | 0.0000 | |
| 20 | S | C | -0.8916 | |
| 21 | I | C | 0.0000 | |
| 22 | S | C | -0.9090 | |
| 23 | C | C | 0.0000 | |
| 24 | R | C | -1.8629 | |
| 25 | A | C | 0.0000 | |
| 26 | S | C | -0.9343 | |
| 27 | Q | C | -1.4833 | |
| 28 | S | C | -0.9121 | |
| 29 | L | C | 0.0000 | |
| 30 | L | C | 0.3316 | |
| 31 | H | C | -0.0266 | |
| 32 | S | C | -0.3566 | |
| 33 | N | C | 0.0000 | |
| 34 | G | C | -0.4801 | |
| 35 | Y | C | 0.0000 | |
| 36 | N | C | -0.1057 | |
| 37 | Y | C | 0.0000 | |
| 38 | L | C | 0.0000 | |
| 39 | D | C | 0.0000 | |
| 40 | W | C | 0.0000 | |
| 41 | Y | C | 0.0000 | |
| 42 | L | C | 0.0000 | |
| 43 | Q | C | 0.0000 | |
| 44 | K | C | -1.5382 | |
| 45 | P | C | -1.1646 | |
| 46 | G | C | -1.3784 | |
| 47 | Q | C | -1.8858 | |
| 48 | S | C | -1.2153 | |
| 49 | P | C | 0.0000 | |
| 50 | Q | C | -0.8723 | |
| 51 | L | C | 0.0000 | |
| 52 | L | C | 0.0000 | |
| 53 | I | C | 0.0000 | |
| 54 | S | C | 0.0000 | |
| 55 | L | C | 0.0000 | |
| 56 | G | C | 0.0000 | |
| 57 | S | C | -0.9017 | |
| 58 | N | C | -1.1607 | |
| 59 | R | C | -1.9589 | |
| 60 | A | C | -1.1135 | |
| 61 | S | C | -1.0830 | |
| 62 | G | C | -1.0082 | |
| 63 | V | C | 0.0000 | |
| 64 | P | C | -1.4767 | |
| 65 | D | C | -2.5185 | |
| 66 | R | C | -2.2648 | |
| 67 | F | C | 0.0000 | |
| 68 | S | C | -1.6410 | |
| 69 | G | C | 0.0000 | |
| 70 | S | C | -1.1550 | |
| 71 | G | C | -1.3902 | |
| 72 | S | C | -1.0261 | |
| 73 | G | C | -0.8963 | |
| 74 | T | C | -1.6798 | |
| 75 | D | C | -2.6385 | |
| 76 | F | C | 0.0000 | |
| 77 | T | C | -1.3019 | |
| 78 | L | C | 0.0000 | |
| 79 | K | C | -2.2349 | |
| 80 | I | C | 0.0000 | |
| 81 | S | C | -2.5156 | |
| 82 | R | C | -3.3086 | |
| 83 | V | C | 0.0000 | |
| 84 | E | C | -2.4406 | |
| 85 | A | C | -1.2963 | |
| 86 | E | C | -2.0799 | |
| 87 | D | C | 0.0000 | |
| 88 | V | C | -0.8237 | |
| 89 | G | C | 0.0000 | |
| 90 | V | C | 0.0000 | |
| 91 | Y | C | 0.0000 | |
| 92 | Y | C | 0.0000 | |
| 93 | C | C | 0.0000 | |
| 94 | M | C | 0.0000 | |
| 95 | Q | C | 0.0000 | |
| 96 | A | C | 0.0000 | |
| 97 | L | C | -0.2883 | |
| 98 | Q | C | -1.1432 | |
| 99 | L | C | -0.6110 | |
| 100 | R | C | 0.0000 | |
| 101 | T | C | -0.1756 | |
| 102 | F | C | 0.0583 | |
| 103 | G | C | 0.0000 | |
| 104 | Q | C | -1.0532 | |
| 105 | G | C | 0.0000 | |
| 106 | T | C | 0.0000 | |
| 107 | K | C | -1.3784 | |
| 108 | L | C | 0.0000 | |
| 109 | E | C | -1.2518 | |
| 110 | I | C | -0.8319 | |
| 111 | K | C | -1.6368 |
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 | -0.6219 | 4.2769 | View | CSV | PDB |
| 4.5 | -0.6641 | 4.2772 | View | CSV | PDB |
| 5.0 | -0.714 | 4.2782 | View | CSV | PDB |
| 5.5 | -0.7611 | 4.2813 | View | CSV | PDB |
| 6.0 | -0.7937 | 4.2893 | View | CSV | PDB |
| 6.5 | -0.804 | 4.3059 | View | CSV | PDB |
| 7.0 | -0.7928 | 4.3313 | View | CSV | PDB |
| 7.5 | -0.7673 | 4.3622 | View | CSV | PDB |
| 8.0 | -0.7333 | 4.3953 | View | CSV | PDB |
| 8.5 | -0.6926 | 4.4291 | View | CSV | PDB |
| 9.0 | -0.6447 | 4.4631 | 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