| Chain sequence(s) |
A: KKPAKPKCPAVCTCTKDNALCENARSIPRTVPPDVISLSFVRSGFTEISEGSFLFTPSLQLLLFTSNSFDVISDDAFIGLPHLEYLFIENNNIKSISRHTFRGLKSLIHLSLANNNLQTLPKDIFKGLDSLTNVDLRGNSFNCDCKLKWLVEWLGHTNATVEDIYCEGPPEYKKRKINSLSSKDFDCIITEFAKSQDLPYQSLSIDTFSYLNDEYVVIAQPFTGKCIFLEWDHVEKTFRNYDNITGTSTVVCKPIVIETQLYVIVAQLFGGSHIYKRDSFANKFIKIQDIEILKIRKPNDIETFKIENNWYFVVADSSKAGFTTIYKWNGNGFYSHQSLHAWYRDTDVEYLEIVRTPQTLRTPHLILSSSSQRPVIYQWNKATQLFTNQTDIPNMEDVYAVKHFSVKGDVYICLTRFIGDSKVMKWGGSSFQDIQRMPSRGSMVFQPLQINNYQYAILGSDYSFTQVYNWDAEKAKFVKFQELNVQAPRSFTHVSINKRNFLFASSFKGNTQIYKHVIVDLSA
C: IQMTQSPSSLSASVGDRLTITCRASQNIVIYLNWYQHKPGKAPELLIYAASSLHSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQTYTTPQTFGPGTKVDIR B: QVQLVQSGAEVKKPGASVKVSCKASGYTFSGYYLHWVRQAPGQGLEWVGWINPDSGDTNYAQKFQGWVTMTRDTSISTALMELRRLRTDDAAVYYCARSRTGKIAHYGMDVWGQGTTVTVSSA 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 (00:11:09)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/748339e5f71072c/tmp/folded.pdb (00:11:09)
[INFO] Main: Simulation completed successfully. (00:22:15)
|
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 | -2.5777 | |
| 2 | K | A | -2.8964 | |
| 3 | P | A | -1.9822 | |
| 4 | A | A | -1.9497 | |
| 5 | K | A | -2.5079 | |
| 6 | P | A | -2.1385 | |
| 7 | K | A | -2.0494 | |
| 8 | C | A | -0.6255 | |
| 9 | P | A | -0.3068 | |
| 10 | A | A | 0.2739 | |
| 11 | V | A | 0.4343 | |
| 12 | C | A | 0.2283 | |
| 13 | T | A | 0.3010 | |
| 14 | C | A | -0.4165 | |
| 15 | T | A | -0.9405 | |
| 16 | K | A | -2.2483 | |
| 17 | D | A | -1.7944 | |
| 18 | N | A | -0.9684 | |
| 19 | A | A | 0.0000 | |
| 20 | L | A | 0.0000 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | -1.0143 | |
| 23 | N | A | -1.7642 | |
| 24 | A | A | 0.0000 | |
| 25 | R | A | -2.3480 | |
| 26 | S | A | -1.5574 | |
| 27 | I | A | -0.8648 | |
| 28 | P | A | -0.9048 | |
| 29 | R | A | -1.5528 | |
| 30 | T | A | -1.3843 | |
| 31 | V | A | 0.0000 | |
| 32 | P | A | 0.0000 | |
| 33 | P | A | -1.1560 | |
| 34 | D | A | -2.1711 | |
| 35 | V | A | 0.0000 | |
| 36 | I | A | -0.9321 | |
| 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 | -1.9108 | |
| 43 | S | A | -1.6746 | |
| 44 | G | A | -2.0089 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -1.7322 | |
| 47 | E | A | -1.8896 | |
| 48 | I | A | 0.0000 | |
| 49 | S | A | -1.6053 | |
| 50 | E | A | -2.1252 | |
| 51 | G | A | -0.5129 | |
| 52 | S | A | -0.5385 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | 1.0459 | |
| 55 | F | A | 0.3712 | |
| 56 | T | A | 0.0000 | |
| 57 | P | A | -0.1830 | |
| 58 | S | A | -0.7959 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -0.7558 | |
| 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 | -1.2229 | |
| 67 | N | A | 0.0000 | |
| 68 | S | A | -1.7053 | |
| 69 | F | A | 0.0000 | |
| 70 | D | A | -2.0275 | |
| 71 | V | A | -1.1940 | |
| 72 | I | A | 0.0000 | |
| 73 | S | A | -1.6971 | |
| 74 | D | A | -2.2327 | |
| 75 | D | A | -1.8758 | |
| 76 | A | A | 0.0000 | |
| 77 | F | A | 0.0000 | |
| 78 | I | A | -0.1852 | |
| 79 | G | A | 0.0080 | |
| 80 | L | A | 0.0000 | |
| 81 | P | A | -1.2748 | |
| 82 | H | A | -1.6578 | |
| 83 | L | A | 0.0000 | |
| 84 | E | A | -1.0777 | |
| 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 | -1.6124 | |
| 91 | N | A | 0.0000 | |
| 92 | N | A | -2.6103 | |
| 93 | I | A | 0.0000 | |
| 94 | K | A | -2.6579 | |
| 95 | S | A | -1.6004 | |
| 96 | I | A | 0.0000 | |
| 97 | S | A | -1.2245 | |
| 98 | R | A | -2.5389 | |
| 99 | H | A | -2.3554 | |
| 100 | T | A | 0.0000 | |
| 101 | F | A | 0.0000 | |
| 102 | R | A | -2.4022 | |
| 103 | G | A | -1.4615 | |
| 104 | L | A | 0.0000 | |
| 105 | K | A | -2.7568 | |
| 106 | S | A | -1.6594 | |
| 107 | L | A | 0.0000 | |
| 108 | I | A | -0.4279 | |
| 109 | H | A | -0.1956 | |
| 110 | L | A | 0.0000 | |
| 111 | S | A | 0.0000 | |
| 112 | L | A | 0.0000 | |
| 113 | A | A | -1.0519 | |
| 114 | N | A | -2.1484 | |
| 115 | N | A | 0.0000 | |
| 116 | N | A | -2.6764 | |
| 117 | L | A | 0.0000 | |
| 118 | Q | A | -2.0150 | |
| 119 | T | A | -1.4017 | |
| 120 | L | A | 0.0000 | |
| 121 | P | A | -1.3148 | |
| 122 | K | A | -1.8137 | |
| 123 | D | A | -1.7600 | |
| 124 | I | A | 0.0000 | |
| 125 | F | A | 0.0000 | |
| 126 | K | A | -2.8997 | |
| 127 | G | A | -2.6270 | |
| 128 | L | A | 0.0000 | |
| 129 | D | A | -2.7999 | |
| 130 | S | A | -1.5821 | |
| 131 | L | A | 0.0000 | |
| 132 | T | A | -0.6003 | |
| 133 | N | A | -0.4577 | |
| 134 | V | A | 0.0000 | |
| 135 | D | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | R | A | -1.1135 | |
| 138 | G | A | -1.4024 | |
| 139 | N | A | 0.0000 | |
| 140 | S | A | -1.7304 | |
| 141 | F | A | 0.0000 | |
| 142 | N | A | -1.7560 | |
| 143 | C | A | 0.0000 | |
| 144 | D | A | -1.6544 | |
| 145 | C | A | -1.2910 | |
| 146 | K | A | -1.8600 | |
| 147 | L | A | 0.0000 | |
| 148 | K | A | -1.6513 | |
| 149 | W | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | E | A | -1.5276 | |
| 153 | W | A | -1.2332 | |
| 154 | L | A | -0.8582 | |
| 155 | G | A | -1.4180 | |
| 156 | H | A | -1.6208 | |
| 157 | T | A | -1.4252 | |
| 158 | N | A | -1.7786 | |
| 159 | A | A | 0.0000 | |
| 160 | T | A | -0.5884 | |
| 161 | V | A | -0.5799 | |
| 162 | E | A | -1.0866 | |
| 163 | D | A | -1.6976 | |
| 164 | I | A | 0.0000 | |
| 165 | Y | A | -2.0942 | |
| 166 | C | A | 0.0000 | |
| 167 | E | A | -3.1862 | |
| 168 | G | A | -2.5708 | |
| 169 | P | A | -1.9302 | |
| 170 | P | A | -2.2354 | |
| 171 | E | A | -2.9496 | |
| 172 | Y | A | -2.9649 | |
| 173 | K | A | -4.1531 | |
| 174 | K | A | -3.9215 | |
| 175 | R | A | -3.6188 | |
| 176 | K | A | -2.6651 | |
| 177 | I | A | 0.0000 | |
| 178 | N | A | -1.5141 | |
| 179 | S | A | -1.1063 | |
| 180 | L | A | -1.2588 | |
| 181 | S | A | -1.3958 | |
| 182 | S | A | -1.8302 | |
| 183 | K | A | -2.7726 | |
| 184 | D | A | -2.4713 | |
| 185 | F | A | 0.0000 | |
| 186 | D | A | -2.0212 | |
| 187 | C | A | 0.0000 | |
| 188 | I | A | 1.5917 | |
| 189 | I | A | 1.7134 | |
| 190 | T | A | 1.2490 | |
| 191 | E | A | -0.2231 | |
| 192 | F | A | 0.0000 | |
| 193 | A | A | -1.0282 | |
| 194 | K | A | -2.4736 | |
| 195 | S | A | -1.7163 | |
| 196 | Q | A | -1.9866 | |
| 197 | D | A | -2.3614 | |
| 198 | L | A | 0.0000 | |
| 199 | P | A | -1.0351 | |
| 200 | Y | A | -0.6399 | |
| 201 | Q | A | -0.7507 | |
| 202 | S | A | 0.0000 | |
| 203 | L | A | 0.2573 | |
| 204 | S | A | -0.1372 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -0.4079 | |
| 207 | T | A | -0.3924 | |
| 208 | F | A | 0.0000 | |
| 209 | S | A | -0.6389 | |
| 210 | Y | A | 0.0000 | |
| 211 | L | A | 0.4267 | |
| 212 | N | A | -1.2288 | |
| 213 | D | A | -1.7847 | |
| 214 | E | A | -1.5184 | |
| 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 | 0.9067 | |
| 222 | F | A | 1.8508 | |
| 223 | T | A | 0.6641 | |
| 224 | G | A | 0.0000 | |
| 225 | K | A | -0.2479 | |
| 226 | C | A | 0.0000 | |
| 227 | I | A | -0.4367 | |
| 228 | F | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | E | A | -2.0775 | |
| 231 | W | A | 0.0000 | |
| 232 | D | A | -2.1977 | |
| 233 | H | A | -1.7266 | |
| 234 | V | A | -0.2702 | |
| 235 | E | A | -2.3893 | |
| 236 | K | A | -2.7009 | |
| 237 | T | A | -2.0872 | |
| 238 | F | A | 0.0000 | |
| 239 | R | A | -2.9902 | |
| 240 | N | A | -2.3354 | |
| 241 | Y | A | -1.2987 | |
| 242 | D | A | -1.4369 | |
| 243 | N | A | -1.0248 | |
| 244 | I | A | 0.0000 | |
| 245 | T | A | -0.3813 | |
| 246 | G | A | -0.0154 | |
| 247 | T | A | 0.5290 | |
| 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 | -0.4002 | |
| 254 | P | A | 0.0000 | |
| 255 | I | A | 0.0000 | |
| 256 | V | A | -0.0394 | |
| 257 | I | A | 0.0000 | |
| 258 | E | A | -1.9527 | |
| 259 | T | A | -0.8895 | |
| 260 | Q | A | -0.9377 | |
| 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 | 0.9959 | |
| 269 | F | A | 1.8721 | |
| 270 | G | A | 0.6913 | |
| 271 | G | A | 0.0000 | |
| 272 | S | A | 0.0000 | |
| 273 | H | A | -1.2106 | |
| 274 | I | A | 0.0000 | |
| 275 | Y | A | -0.7281 | |
| 276 | K | A | -0.6665 | |
| 277 | R | A | 0.0000 | |
| 278 | D | A | -0.6641 | |
| 279 | S | A | -0.1164 | |
| 280 | F | A | 1.1251 | |
| 281 | A | A | -0.1148 | |
| 282 | N | A | -1.3826 | |
| 283 | K | A | -1.8386 | |
| 284 | F | A | -1.0387 | |
| 285 | I | A | -0.5461 | |
| 286 | K | A | -1.4253 | |
| 287 | I | A | -0.4596 | |
| 288 | Q | A | -1.3306 | |
| 289 | D | A | -2.2379 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -1.2767 | |
| 292 | I | A | 0.8356 | |
| 293 | L | A | 1.3276 | |
| 294 | K | A | -0.0387 | |
| 295 | I | A | 0.0000 | |
| 296 | R | A | -0.2955 | |
| 297 | K | A | -0.9349 | |
| 298 | P | A | 0.0000 | |
| 299 | N | A | -0.9100 | |
| 300 | D | A | -0.6255 | |
| 301 | I | A | 0.0000 | |
| 302 | E | A | -0.3205 | |
| 303 | T | A | -0.3069 | |
| 304 | F | A | 0.0000 | |
| 305 | K | A | -1.9500 | |
| 306 | I | A | 0.0000 | |
| 307 | E | A | -3.0475 | |
| 308 | N | A | -2.6872 | |
| 309 | N | A | -2.4092 | |
| 310 | W | A | -1.3917 | |
| 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 | -1.4141 | |
| 318 | S | A | -1.5194 | |
| 319 | K | A | -1.6716 | |
| 320 | A | A | -0.5924 | |
| 321 | G | A | 0.0000 | |
| 322 | F | A | 0.0134 | |
| 323 | T | A | 0.0000 | |
| 324 | T | A | 0.0000 | |
| 325 | I | A | 0.0000 | |
| 326 | Y | A | 0.0000 | |
| 327 | K | A | -0.9574 | |
| 328 | W | A | -1.2003 | |
| 329 | N | A | -1.8860 | |
| 330 | G | A | -1.9597 | |
| 331 | N | A | -1.6854 | |
| 332 | G | A | 0.0000 | |
| 333 | F | A | 0.0000 | |
| 334 | Y | A | 0.1353 | |
| 335 | S | A | -0.2688 | |
| 336 | H | A | -0.2799 | |
| 337 | Q | A | -0.2521 | |
| 338 | S | A | -0.2295 | |
| 339 | L | A | 0.0000 | |
| 340 | H | A | -0.1364 | |
| 341 | A | A | 0.2966 | |
| 342 | W | A | 0.4932 | |
| 343 | Y | A | -0.3139 | |
| 344 | R | A | -2.0279 | |
| 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 | -0.2347 | |
| 351 | L | A | 0.0000 | |
| 352 | E | A | -0.8733 | |
| 353 | I | A | 0.0000 | |
| 354 | V | A | -0.5214 | |
| 355 | R | A | -0.8957 | |
| 356 | T | A | -0.7137 | |
| 357 | P | A | -0.7657 | |
| 358 | Q | A | -1.1744 | |
| 359 | T | A | -0.2660 | |
| 360 | L | A | 0.3672 | |
| 361 | R | A | -1.0418 | |
| 362 | T | A | -0.9427 | |
| 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 | -1.6318 | |
| 371 | S | A | -1.8875 | |
| 372 | Q | A | -2.3431 | |
| 373 | R | A | -2.6953 | |
| 374 | P | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | I | A | 0.0000 | |
| 377 | Y | A | 0.0000 | |
| 378 | Q | A | -1.1988 | |
| 379 | W | A | 0.0000 | |
| 380 | N | A | -1.4898 | |
| 381 | K | A | -2.2503 | |
| 382 | A | A | -1.0331 | |
| 383 | T | A | -0.8244 | |
| 384 | Q | A | -1.2189 | |
| 385 | L | A | -0.5064 | |
| 386 | F | A | 0.0000 | |
| 387 | T | A | -1.1013 | |
| 388 | N | A | -1.9421 | |
| 389 | Q | A | -2.1850 | |
| 390 | T | A | -1.7326 | |
| 391 | D | A | -2.1205 | |
| 392 | I | A | 0.0000 | |
| 393 | P | A | -1.7414 | |
| 394 | N | A | -2.1761 | |
| 395 | M | A | 0.0000 | |
| 396 | E | A | -2.8965 | |
| 397 | D | A | -2.5791 | |
| 398 | V | A | 0.0000 | |
| 399 | Y | A | -0.3823 | |
| 400 | A | A | 0.0000 | |
| 401 | V | A | 0.0000 | |
| 402 | K | A | -0.4588 | |
| 403 | H | A | -0.5835 | |
| 404 | F | A | 0.0000 | |
| 405 | S | A | -1.0150 | |
| 406 | V | A | -1.2577 | |
| 407 | K | A | -2.0540 | |
| 408 | G | A | -1.5672 | |
| 409 | D | A | -1.4817 | |
| 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 | -0.2284 | |
| 417 | F | A | 0.8389 | |
| 418 | I | A | 1.2040 | |
| 419 | G | A | -0.3665 | |
| 420 | D | A | -1.2308 | |
| 421 | S | A | 0.0000 | |
| 422 | K | A | 0.0000 | |
| 423 | V | A | 0.0000 | |
| 424 | M | A | 0.0000 | |
| 425 | K | A | -1.6129 | |
| 426 | W | A | 0.0000 | |
| 427 | G | A | -1.3171 | |
| 428 | G | A | -0.9203 | |
| 429 | S | A | -0.6961 | |
| 430 | S | A | -1.0893 | |
| 431 | F | A | 0.0000 | |
| 432 | Q | A | -2.3925 | |
| 433 | D | A | -2.6989 | |
| 434 | I | A | -1.5537 | |
| 435 | Q | A | -1.8354 | |
| 436 | R | A | -2.4301 | |
| 437 | M | A | 0.0000 | |
| 438 | P | A | -1.0627 | |
| 439 | S | A | 0.0000 | |
| 440 | R | A | -0.7919 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | 0.0000 | |
| 443 | M | A | 0.2816 | |
| 444 | V | A | 0.0000 | |
| 445 | F | A | 0.0000 | |
| 446 | Q | A | -0.3574 | |
| 447 | P | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | Q | A | -1.6213 | |
| 450 | I | A | 0.0000 | |
| 451 | N | A | -2.1463 | |
| 452 | N | A | -1.8732 | |
| 453 | Y | A | -0.9893 | |
| 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 | -0.1309 | |
| 462 | Y | A | 0.7199 | |
| 463 | S | A | 0.1400 | |
| 464 | F | A | 0.2923 | |
| 465 | T | A | 0.0000 | |
| 466 | Q | A | -0.9320 | |
| 467 | V | A | 0.0000 | |
| 468 | Y | A | 0.0000 | |
| 469 | N | A | -0.5852 | |
| 470 | W | A | 0.0000 | |
| 471 | D | A | -1.6919 | |
| 472 | A | A | -1.8636 | |
| 473 | E | A | -2.8465 | |
| 474 | K | A | -2.8634 | |
| 475 | A | A | -1.7302 | |
| 476 | K | A | -1.6837 | |
| 477 | F | A | 0.0000 | |
| 478 | V | A | -0.6337 | |
| 479 | K | A | -1.5488 | |
| 480 | F | A | -0.7851 | |
| 481 | Q | A | -1.2789 | |
| 482 | E | A | -2.0253 | |
| 483 | L | A | 0.0000 | |
| 484 | N | A | -1.6557 | |
| 485 | V | A | 0.0000 | |
| 486 | Q | A | -1.6642 | |
| 487 | A | A | 0.0000 | |
| 488 | P | A | 0.0000 | |
| 489 | R | A | -0.3738 | |
| 490 | S | A | -0.1090 | |
| 491 | F | A | 0.0000 | |
| 492 | T | A | -0.2407 | |
| 493 | H | A | -0.5400 | |
| 494 | V | A | 0.0000 | |
| 495 | S | A | -1.2947 | |
| 496 | I | A | 0.0000 | |
| 497 | N | A | -2.6301 | |
| 498 | K | A | -2.7540 | |
| 499 | R | A | -1.8756 | |
| 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 | -0.5906 | |
| 508 | K | A | -2.0939 | |
| 509 | G | A | -1.8857 | |
| 510 | N | A | -2.0897 | |
| 511 | T | A | 0.0000 | |
| 512 | Q | A | -1.7756 | |
| 513 | I | A | 0.0000 | |
| 514 | Y | A | 0.0000 | |
| 515 | K | A | -0.9721 | |
| 516 | H | A | 0.0000 | |
| 517 | V | A | 0.8249 | |
| 518 | I | A | 2.4095 | |
| 519 | V | A | 1.8447 | |
| 520 | D | A | 0.7834 | |
| 521 | L | A | 0.7317 | |
| 522 | S | A | 0.0000 | |
| 523 | A | A | -0.1134 | |
| 1 | Q | B | -1.3931 | |
| 2 | V | B | -0.7783 | |
| 3 | Q | B | -1.1239 | |
| 4 | L | B | 0.0000 | |
| 5 | V | B | -0.0600 | |
| 6 | Q | B | 0.0000 | |
| 7 | S | B | -0.7160 | |
| 8 | G | B | -0.6714 | |
| 9 | A | B | -0.0945 | |
| 10 | E | B | -0.2610 | |
| 11 | V | B | 0.8806 | |
| 12 | K | B | -0.7527 | |
| 13 | K | B | -2.0495 | |
| 14 | P | B | -2.1988 | |
| 15 | G | B | -2.1192 | |
| 16 | A | B | -1.7526 | |
| 17 | S | B | -2.1512 | |
| 18 | V | B | 0.0000 | |
| 19 | K | B | -1.9893 | |
| 20 | V | B | 0.0000 | |
| 21 | S | B | -0.6360 | |
| 22 | C | B | 0.0000 | |
| 23 | K | B | -0.8834 | |
| 24 | A | B | 0.0000 | |
| 25 | S | B | -0.5827 | |
| 26 | G | B | -0.8995 | |
| 27 | Y | B | -0.3160 | |
| 28 | T | B | -0.0782 | |
| 29 | F | B | 0.0000 | |
| 30 | S | B | -1.1206 | |
| 31 | G | B | -0.5683 | |
| 32 | Y | B | -0.3045 | |
| 33 | Y | B | -0.4756 | |
| 34 | L | 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 | -0.6254 | |
| 40 | A | B | -1.0425 | |
| 41 | P | B | -1.0470 | |
| 42 | G | B | -1.2158 | |
| 43 | Q | B | -1.6939 | |
| 44 | G | B | -1.0470 | |
| 45 | L | B | 0.0000 | |
| 46 | E | B | -0.6249 | |
| 47 | W | B | 0.0000 | |
| 48 | V | B | 0.0000 | |
| 49 | G | B | 0.0000 | |
| 50 | W | B | -0.2954 | |
| 51 | I | B | 0.0000 | |
| 52 | N | B | -1.6150 | |
| 53 | P | B | 0.0000 | |
| 54 | D | B | -2.5605 | |
| 55 | S | B | -1.8379 | |
| 56 | G | B | -1.9525 | |
| 57 | D | B | -2.4246 | |
| 58 | T | B | -1.1706 | |
| 59 | N | B | -1.1583 | |
| 60 | Y | B | -0.9927 | |
| 61 | A | B | 0.0000 | |
| 62 | Q | B | -2.4721 | |
| 63 | K | B | -2.5795 | |
| 64 | F | B | 0.0000 | |
| 65 | Q | B | -2.1913 | |
| 66 | G | B | -1.4350 | |
| 67 | W | B | -1.4609 | |
| 68 | V | B | 0.0000 | |
| 69 | T | B | -0.6654 | |
| 70 | M | B | 0.0000 | |
| 71 | T | B | -0.7663 | |
| 72 | R | B | -1.5522 | |
| 73 | D | B | -1.2861 | |
| 74 | T | B | -0.6333 | |
| 75 | S | B | 0.2803 | |
| 76 | I | B | 1.2199 | |
| 77 | S | B | 0.0185 | |
| 78 | T | B | -0.3789 | |
| 79 | A | B | 0.0000 | |
| 80 | L | B | -0.6438 | |
| 81 | M | B | 0.0000 | |
| 82 | E | B | 0.0000 | |
| 83 | L | B | 0.0000 | |
| 84 | R | B | -3.0239 | |
| 85 | R | B | -3.1120 | |
| 86 | L | B | 0.0000 | |
| 87 | R | B | -2.4865 | |
| 88 | T | B | -1.6751 | |
| 89 | D | B | -2.1275 | |
| 90 | D | B | 0.0000 | |
| 91 | A | B | -0.6625 | |
| 92 | A | B | 0.0000 | |
| 93 | V | B | 0.1438 | |
| 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 | S | B | 0.0000 | |
| 100 | R | B | 0.0000 | |
| 101 | T | B | 0.0000 | |
| 102 | G | B | 0.0000 | |
| 103 | K | B | -0.7818 | |
| 104 | I | B | 0.0000 | |
| 105 | A | B | -0.1098 | |
| 106 | H | B | -0.1289 | |
| 107 | Y | B | 0.0000 | |
| 108 | G | B | 0.0000 | |
| 109 | M | B | 0.0000 | |
| 110 | D | B | -0.4204 | |
| 111 | V | B | -0.3540 | |
| 112 | W | B | 0.0000 | |
| 113 | G | B | 0.0000 | |
| 114 | Q | B | -1.5340 | |
| 115 | G | B | -0.8048 | |
| 116 | T | B | 0.0000 | |
| 117 | T | B | -0.0027 | |
| 118 | V | B | 0.0000 | |
| 119 | T | B | -0.1630 | |
| 120 | V | B | 0.0000 | |
| 121 | S | B | -0.5952 | |
| 122 | S | B | -0.8649 | |
| 123 | A | B | -0.4215 | |
| 1 | I | C | -0.5189 | |
| 2 | Q | C | -1.4481 | |
| 3 | M | C | 0.0000 | |
| 4 | T | C | -1.0945 | |
| 5 | Q | C | 0.0000 | |
| 6 | S | C | -0.5852 | |
| 7 | P | C | -0.5745 | |
| 8 | S | C | -0.8384 | |
| 9 | S | C | -1.2803 | |
| 10 | L | C | -0.8058 | |
| 11 | S | C | -1.0382 | |
| 12 | A | C | 0.0000 | |
| 13 | S | C | -0.4704 | |
| 14 | V | C | 0.2877 | |
| 15 | G | C | -0.8999 | |
| 16 | D | C | -1.6843 | |
| 17 | R | C | -2.2903 | |
| 18 | L | C | 0.0000 | |
| 19 | T | C | -0.5961 | |
| 20 | I | C | 0.0000 | |
| 21 | T | C | -0.7420 | |
| 22 | C | C | 0.0000 | |
| 23 | R | C | -2.3655 | |
| 24 | A | C | 0.0000 | |
| 25 | S | C | -1.5411 | |
| 26 | Q | C | -1.7862 | |
| 27 | N | C | -1.6879 | |
| 28 | I | C | 0.0000 | |
| 29 | V | C | 0.0000 | |
| 30 | I | C | 0.0000 | |
| 31 | Y | C | 0.0000 | |
| 32 | L | C | 0.0000 | |
| 33 | N | C | 0.0000 | |
| 34 | W | C | 0.0000 | |
| 35 | Y | C | 0.0000 | |
| 36 | Q | C | 0.0000 | |
| 37 | H | C | 0.0000 | |
| 38 | K | C | -1.6880 | |
| 39 | P | C | -1.1811 | |
| 40 | G | C | -1.6786 | |
| 41 | K | C | -2.5911 | |
| 42 | A | C | -1.6536 | |
| 43 | P | C | 0.0000 | |
| 44 | E | C | -1.5585 | |
| 45 | L | C | 0.0000 | |
| 46 | L | C | 0.0000 | |
| 47 | I | C | 0.0000 | |
| 48 | Y | C | 0.0000 | |
| 49 | A | C | 0.0000 | |
| 50 | A | C | 0.0000 | |
| 51 | S | C | -0.4397 | |
| 52 | S | C | 0.0000 | |
| 53 | L | C | -0.2063 | |
| 54 | H | C | -0.3871 | |
| 55 | S | C | -0.4473 | |
| 56 | G | C | -0.7452 | |
| 57 | V | C | 0.0000 | |
| 58 | P | C | -0.4325 | |
| 59 | S | C | -0.5793 | |
| 60 | R | C | -0.7931 | |
| 61 | F | C | 0.0000 | |
| 62 | S | C | -0.3664 | |
| 63 | G | C | -0.2922 | |
| 64 | S | C | -0.6364 | |
| 65 | G | C | -0.8843 | |
| 66 | S | C | -0.9782 | |
| 67 | G | C | -1.1850 | |
| 68 | T | C | -1.6716 | |
| 69 | D | C | -1.9165 | |
| 70 | F | C | 0.0000 | |
| 71 | T | C | -0.6659 | |
| 72 | L | C | 0.0000 | |
| 73 | T | C | -0.5989 | |
| 74 | I | C | 0.0000 | |
| 75 | S | C | -1.3128 | |
| 76 | S | C | -1.2521 | |
| 77 | L | C | 0.0000 | |
| 78 | Q | C | -0.9866 | |
| 79 | P | C | -0.5109 | |
| 80 | E | C | -1.4314 | |
| 81 | D | C | 0.0000 | |
| 82 | F | C | -0.5818 | |
| 83 | A | C | 0.0000 | |
| 84 | T | C | 0.0000 | |
| 85 | Y | C | 0.0000 | |
| 86 | Y | C | 0.0000 | |
| 87 | C | C | 0.0000 | |
| 88 | Q | C | 0.0000 | |
| 89 | Q | C | 0.0000 | |
| 90 | T | C | 0.0000 | |
| 91 | Y | C | 0.0190 | |
| 92 | T | C | 0.1193 | |
| 93 | T | C | -0.1940 | |
| 94 | P | C | -0.5012 | |
| 95 | Q | C | 0.0000 | |
| 96 | T | C | -0.2860 | |
| 97 | F | C | 0.0000 | |
| 98 | G | C | 0.0000 | |
| 99 | P | C | -0.9339 | |
| 100 | G | C | 0.0000 | |
| 101 | T | C | 0.0000 | |
| 102 | K | C | -2.2777 | |
| 103 | V | C | 0.0000 | |
| 104 | D | C | -1.6559 | |
| 105 | I | C | 0.4781 | |
| 106 | R | C | -1.1786 |
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 | -0.6769 | 4.3966 | View | CSV | PDB |
| 4.5 | -0.7187 | 4.3968 | View | CSV | PDB |
| 5.0 | -0.7669 | 4.3974 | View | CSV | PDB |
| 5.5 | -0.8113 | 4.3991 | View | CSV | PDB |
| 6.0 | -0.8407 | 4.4037 | View | CSV | PDB |
| 6.5 | -0.8478 | 4.4129 | View | CSV | PDB |
| 7.0 | -0.8346 | 4.427 | View | CSV | PDB |
| 7.5 | -0.8083 | 4.444 | View | CSV | PDB |
| 8.0 | -0.7743 | 4.4621 | View | CSV | PDB |
| 8.5 | -0.7338 | 4.487 | View | CSV | PDB |
| 9.0 | -0.6856 | 4.517 | 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