| Chain sequence(s) |
A: CDEMVHADSKLVSCRQGSGNMKECVTTGRALLPAVNPGQEACLHFTAPGSPDSKCLKIKVKRINLKCKKSSSYFVPDARSRCTSVRRCRWAGDCQSGCPPHFTSNSFSDDWAGKMDRAGLGFSGCSDGCGGAACGCFNAAPSCIFWRKWVENPHGIIWKVSPCAAWVPSAVIELTMPSGEVRTFHPMSGIPTQVFKGVSVTYLGSDMEVSGLTDLCEIEELKSKKLALAPCNQAGMGVVGKVGEIQCSSEESARTIKKDGCIWNADLVGIELRVDDAVCYSKITSVEAVANYSAIPTTIGGLRFERSHDSQGKISGSPLDITAIRGSFSVNYRGLRLSLSEITATCTGEVTNVSGCYSCMTGAKVSIKLHSSKNSTAHVRCKGDETAFSVLEGVHSYTVSLSFDHAVVDEQCQLNCGGHESQVTLKGNLIFLDV
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| Dynamic mode | No |
| Automated mutations | No |
| Mutated residues | LT432A,IN430A,FY431A |
| Energy difference between WT (input) and mutated protein (by FoldX) | -0.982984 kcal/mol |
| 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 A 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. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] FoldX: Building mutant model (00:02:21)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:02:28)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b9ae9c7eda9f024/tmp/folded.pdb (00:02:28)
[INFO] Main: Simulation completed successfully. (00:04:06)
|
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 | C | A | -0.4925 | |
| 2 | D | A | -1.0510 | |
| 3 | E | A | -1.2012 | |
| 4 | M | A | -0.6077 | |
| 5 | V | A | -0.0399 | |
| 6 | H | A | -1.0347 | |
| 7 | A | A | -1.2001 | |
| 8 | D | A | -2.5204 | |
| 9 | S | A | -1.7359 | |
| 10 | K | A | -1.8054 | |
| 11 | L | A | -0.2792 | |
| 12 | V | A | -0.3203 | |
| 13 | S | A | -0.2919 | |
| 14 | C | A | -0.8289 | |
| 15 | R | A | -2.3917 | |
| 16 | Q | A | -2.5563 | |
| 17 | G | A | -1.7293 | |
| 18 | S | A | -1.0440 | |
| 19 | G | A | -1.1766 | |
| 20 | N | A | -1.5646 | |
| 21 | M | A | -1.0138 | |
| 22 | K | A | -1.9502 | |
| 23 | E | A | -2.0389 | |
| 24 | C | A | 0.0000 | |
| 25 | V | A | -0.7212 | |
| 26 | T | A | 0.0000 | |
| 27 | T | A | -1.2340 | |
| 28 | G | A | -1.7869 | |
| 29 | R | A | -2.3512 | |
| 30 | A | A | -0.5935 | |
| 31 | L | A | 1.1722 | |
| 32 | L | A | 0.0000 | |
| 33 | P | A | -0.1682 | |
| 34 | A | A | -0.3243 | |
| 35 | V | A | -0.8929 | |
| 36 | N | A | -1.2436 | |
| 37 | P | A | -1.7361 | |
| 38 | G | A | -1.6431 | |
| 39 | Q | A | -1.3855 | |
| 40 | E | A | -1.4303 | |
| 41 | A | A | 0.0000 | |
| 42 | C | A | 0.0000 | |
| 43 | L | A | 0.0000 | |
| 44 | H | A | 0.0000 | |
| 45 | F | A | 0.0000 | |
| 46 | T | A | -0.9414 | |
| 47 | A | A | 0.0000 | |
| 48 | P | A | -0.7625 | |
| 49 | G | A | -0.7560 | |
| 50 | S | A | 0.0000 | |
| 51 | P | A | -0.6038 | |
| 52 | D | A | -0.8017 | |
| 53 | S | A | -0.6523 | |
| 54 | K | A | -0.4699 | |
| 55 | C | A | -0.3169 | |
| 56 | L | A | 0.0000 | |
| 57 | K | A | -0.5855 | |
| 58 | I | A | 0.0000 | |
| 59 | K | A | -1.4238 | |
| 60 | V | A | 0.0000 | |
| 61 | K | A | -2.4255 | |
| 62 | R | A | -2.4471 | |
| 63 | I | A | -0.8457 | |
| 64 | N | A | -0.7196 | |
| 65 | L | A | 0.0000 | |
| 66 | K | A | 0.0000 | |
| 67 | C | A | -0.8746 | |
| 68 | K | A | -1.4758 | |
| 69 | K | A | -2.2043 | |
| 70 | S | A | -1.4118 | |
| 71 | S | A | -1.0888 | |
| 72 | S | A | -0.8664 | |
| 73 | Y | A | 0.0000 | |
| 74 | F | A | 0.0000 | |
| 75 | V | A | 0.0000 | |
| 76 | P | A | 0.0000 | |
| 77 | D | A | -1.1847 | |
| 78 | A | A | -1.2971 | |
| 79 | R | A | -1.7167 | |
| 80 | S | A | -1.1623 | |
| 81 | R | A | -1.3207 | |
| 82 | C | A | -0.2094 | |
| 83 | T | A | -0.2622 | |
| 84 | S | A | -0.3216 | |
| 85 | V | A | -0.4326 | |
| 86 | R | A | -1.4203 | |
| 87 | R | A | -1.0465 | |
| 88 | C | A | -0.2611 | |
| 89 | R | A | -0.5475 | |
| 90 | W | A | 0.5782 | |
| 91 | A | A | -0.5301 | |
| 92 | G | A | -1.3270 | |
| 93 | D | A | -1.9445 | |
| 94 | C | A | -1.4167 | |
| 95 | Q | A | -1.7081 | |
| 96 | S | A | -1.4260 | |
| 97 | G | A | -1.0879 | |
| 98 | C | A | -0.1161 | |
| 99 | P | A | -0.6950 | |
| 100 | P | A | -0.1339 | |
| 101 | H | A | -0.1477 | |
| 102 | F | A | 1.2681 | |
| 103 | T | A | 0.5504 | |
| 104 | S | A | -0.0718 | |
| 105 | N | A | -0.7565 | |
| 106 | S | A | -0.5431 | |
| 107 | F | A | 0.6066 | |
| 108 | S | A | -0.8642 | |
| 109 | D | A | -2.5972 | |
| 110 | D | A | -2.8952 | |
| 111 | W | A | 0.0000 | |
| 112 | A | A | -1.5869 | |
| 113 | G | A | -1.9227 | |
| 114 | K | A | -2.7081 | |
| 115 | M | A | -2.0171 | |
| 116 | D | A | -3.2799 | |
| 117 | R | A | -3.3090 | |
| 118 | A | A | 0.0000 | |
| 119 | G | A | 0.0000 | |
| 120 | L | A | -0.8052 | |
| 121 | G | A | -0.0286 | |
| 122 | F | A | 0.9268 | |
| 123 | S | A | 0.3265 | |
| 124 | G | A | 0.5122 | |
| 125 | C | A | 0.0746 | |
| 126 | S | A | -0.9590 | |
| 127 | D | A | -2.0440 | |
| 128 | G | A | -1.4255 | |
| 129 | C | A | -0.4084 | |
| 130 | G | A | -0.4212 | |
| 131 | G | A | 0.0596 | |
| 132 | A | A | 0.2458 | |
| 133 | A | A | 0.2277 | |
| 134 | C | A | 0.1617 | |
| 135 | G | A | -0.3210 | |
| 136 | C | A | 0.0000 | |
| 137 | F | A | 1.4755 | |
| 138 | N | A | -0.1560 | |
| 139 | A | A | -0.1688 | |
| 140 | A | A | -0.4478 | |
| 141 | P | A | -0.9702 | |
| 142 | S | A | 0.0000 | |
| 143 | C | A | 0.0000 | |
| 144 | I | A | 0.0000 | |
| 145 | F | A | -0.0759 | |
| 146 | W | A | 0.1093 | |
| 147 | R | A | 0.0282 | |
| 148 | K | A | -0.1791 | |
| 149 | W | A | 0.0000 | |
| 150 | V | A | 0.0000 | |
| 151 | E | A | -1.7684 | |
| 152 | N | A | -1.6284 | |
| 153 | P | A | -1.2234 | |
| 154 | H | A | -1.3460 | |
| 155 | G | A | -1.2709 | |
| 156 | I | A | -0.7540 | |
| 157 | I | A | 0.0000 | |
| 158 | W | A | 0.0000 | |
| 159 | K | A | -0.9809 | |
| 160 | V | A | 0.0000 | |
| 161 | S | A | 0.0000 | |
| 162 | P | A | 0.0000 | |
| 163 | C | A | 0.0000 | |
| 164 | A | A | -0.8229 | |
| 165 | A | A | -0.7275 | |
| 166 | W | A | 0.0000 | |
| 167 | V | A | -0.7123 | |
| 168 | P | A | 0.0000 | |
| 169 | S | A | 0.0000 | |
| 170 | A | A | 0.0000 | |
| 171 | V | A | -0.7892 | |
| 172 | I | A | 0.0000 | |
| 173 | E | A | -0.6720 | |
| 174 | L | A | 0.0000 | |
| 175 | T | A | 0.0000 | |
| 176 | M | A | 0.0000 | |
| 177 | P | A | -0.5659 | |
| 178 | S | A | -0.6663 | |
| 179 | G | A | -0.3756 | |
| 180 | E | A | -0.3149 | |
| 181 | V | A | 0.6307 | |
| 182 | R | A | -0.6219 | |
| 183 | T | A | -0.4063 | |
| 184 | F | A | -0.4338 | |
| 185 | H | A | -0.4680 | |
| 186 | P | A | 0.0000 | |
| 187 | M | A | 0.6107 | |
| 188 | S | A | 0.2950 | |
| 189 | G | A | 0.6406 | |
| 190 | I | A | 1.3421 | |
| 191 | P | A | 0.2481 | |
| 192 | T | A | 0.1236 | |
| 193 | Q | A | -0.3483 | |
| 194 | V | A | 0.5169 | |
| 195 | F | A | 0.0720 | |
| 196 | K | A | -1.5880 | |
| 197 | G | A | -1.3761 | |
| 198 | V | A | 0.0000 | |
| 199 | S | A | -0.4762 | |
| 200 | V | A | 0.0000 | |
| 201 | T | A | 0.2615 | |
| 202 | Y | A | 0.0000 | |
| 203 | L | A | 0.7487 | |
| 204 | G | A | -0.5109 | |
| 205 | S | A | -1.3572 | |
| 206 | D | A | -2.1984 | |
| 207 | M | A | -1.5860 | |
| 208 | E | A | -2.1568 | |
| 209 | V | A | -1.0557 | |
| 210 | S | A | -0.8158 | |
| 211 | G | A | -0.7136 | |
| 212 | L | A | -0.5244 | |
| 213 | T | A | -0.8395 | |
| 214 | D | A | -1.8496 | |
| 215 | L | A | -0.8974 | |
| 216 | C | A | 0.0000 | |
| 217 | E | A | -0.6609 | |
| 218 | I | A | 0.0000 | |
| 219 | E | A | -1.4147 | |
| 220 | E | A | 0.0000 | |
| 221 | L | A | -1.1251 | |
| 222 | K | A | -2.1453 | |
| 223 | S | A | -1.9951 | |
| 224 | K | A | -2.6877 | |
| 225 | K | A | -2.2757 | |
| 226 | L | A | 0.0000 | |
| 227 | A | A | 0.0000 | |
| 228 | L | A | 0.0000 | |
| 229 | A | A | 0.0000 | |
| 230 | P | A | 0.0000 | |
| 231 | C | A | 0.0000 | |
| 232 | N | A | -0.8508 | |
| 233 | Q | A | -1.3278 | |
| 234 | A | A | -0.5398 | |
| 235 | G | A | 0.4228 | |
| 236 | M | A | 1.1451 | |
| 237 | G | A | 0.8238 | |
| 238 | V | A | 1.2182 | |
| 239 | V | A | 1.2183 | |
| 240 | G | A | 0.0764 | |
| 241 | K | A | -0.3526 | |
| 242 | V | A | 0.0000 | |
| 243 | G | A | 0.0000 | |
| 244 | E | A | 0.3989 | |
| 245 | I | A | 0.0000 | |
| 246 | Q | A | 0.0000 | |
| 247 | C | A | 0.0000 | |
| 248 | S | A | -0.8605 | |
| 249 | S | A | -1.9796 | |
| 250 | E | A | -3.2875 | |
| 251 | E | A | -3.3401 | |
| 252 | S | A | -3.0167 | |
| 253 | A | A | 0.0000 | |
| 254 | R | A | -2.9951 | |
| 255 | T | A | -2.7004 | |
| 256 | I | A | 0.0000 | |
| 257 | K | A | -3.3778 | |
| 258 | K | A | -3.2363 | |
| 259 | D | A | -2.7247 | |
| 260 | G | A | -1.7104 | |
| 261 | C | A | -0.2212 | |
| 262 | I | A | 1.2597 | |
| 263 | W | A | 0.5760 | |
| 264 | N | A | -0.4080 | |
| 265 | A | A | -1.0115 | |
| 266 | D | A | -2.0531 | |
| 267 | L | A | 0.0000 | |
| 268 | V | A | 0.0000 | |
| 269 | G | A | -0.9930 | |
| 270 | I | A | -0.5545 | |
| 271 | E | A | -1.6785 | |
| 272 | L | A | -1.5761 | |
| 273 | R | A | -2.1781 | |
| 274 | V | A | -0.3398 | |
| 275 | D | A | -2.3133 | |
| 276 | D | A | -2.3058 | |
| 277 | A | A | 0.0000 | |
| 278 | V | A | -0.1192 | |
| 279 | C | A | 0.2492 | |
| 280 | Y | A | 0.5087 | |
| 281 | S | A | -0.8865 | |
| 282 | K | A | -1.6405 | |
| 283 | I | A | -0.7738 | |
| 284 | T | A | -0.6290 | |
| 285 | S | A | -1.0874 | |
| 286 | V | A | 0.0000 | |
| 287 | E | A | -1.7028 | |
| 288 | A | A | -0.8446 | |
| 289 | V | A | -0.4744 | |
| 290 | A | A | -0.6387 | |
| 291 | N | A | -0.9056 | |
| 292 | Y | A | -0.3529 | |
| 293 | S | A | -0.1985 | |
| 294 | A | A | -0.3719 | |
| 295 | I | A | -0.7019 | |
| 296 | P | A | -1.0769 | |
| 297 | T | A | -0.8391 | |
| 298 | T | A | -0.8279 | |
| 299 | I | A | -0.2088 | |
| 300 | G | A | -0.7535 | |
| 301 | G | A | -0.6318 | |
| 302 | L | A | -0.6643 | |
| 303 | R | A | -1.8686 | |
| 304 | F | A | 0.0000 | |
| 305 | E | A | -2.6147 | |
| 306 | R | A | -3.0570 | |
| 307 | S | A | -2.1932 | |
| 308 | H | A | -1.9606 | |
| 309 | D | A | -1.6875 | |
| 310 | S | A | -1.3273 | |
| 311 | Q | A | -1.7522 | |
| 312 | G | A | -1.6426 | |
| 313 | K | A | -1.9713 | |
| 314 | I | A | 0.0000 | |
| 315 | S | A | 0.0000 | |
| 316 | G | A | 0.0000 | |
| 317 | S | A | -0.4756 | |
| 318 | P | A | 0.1981 | |
| 319 | L | A | 0.7645 | |
| 320 | D | A | -0.1141 | |
| 321 | I | A | 1.7025 | |
| 322 | T | A | 0.8635 | |
| 323 | A | A | 0.3006 | |
| 324 | I | A | -0.6836 | |
| 325 | R | A | -1.6608 | |
| 326 | G | A | -0.7147 | |
| 327 | S | A | 0.3050 | |
| 328 | F | A | 0.0000 | |
| 329 | S | A | 0.2019 | |
| 330 | V | A | 0.0000 | |
| 331 | N | A | -1.3867 | |
| 332 | Y | A | 0.0000 | |
| 333 | R | A | -2.5321 | |
| 334 | G | A | -1.7518 | |
| 335 | L | A | 0.0000 | |
| 336 | R | A | -2.3585 | |
| 337 | L | A | 0.0000 | |
| 338 | S | A | -1.0531 | |
| 339 | L | A | 0.0000 | |
| 340 | S | A | -0.6713 | |
| 341 | E | A | -0.8498 | |
| 342 | I | A | 0.4081 | |
| 343 | T | A | -0.1119 | |
| 344 | A | A | -0.4054 | |
| 345 | T | A | -0.7715 | |
| 346 | C | A | 0.0000 | |
| 347 | T | A | -1.4749 | |
| 348 | G | A | -1.7809 | |
| 349 | E | A | -2.7257 | |
| 350 | V | A | 0.0000 | |
| 351 | T | A | -1.6064 | |
| 352 | N | A | -2.3146 | |
| 353 | V | A | 0.0000 | |
| 354 | S | A | -1.8730 | |
| 355 | G | A | -1.2403 | |
| 356 | C | A | -0.6710 | |
| 357 | Y | A | -0.4149 | |
| 358 | S | A | -0.5592 | |
| 359 | C | A | 0.7704 | |
| 360 | M | A | 1.0959 | |
| 361 | T | A | -0.0316 | |
| 362 | G | A | -0.4340 | |
| 363 | A | A | 0.0000 | |
| 364 | K | A | -2.1724 | |
| 365 | V | A | 0.0000 | |
| 366 | S | A | -1.3890 | |
| 367 | I | A | 0.0000 | |
| 368 | K | A | -1.8173 | |
| 369 | L | A | 0.0000 | |
| 370 | H | A | -1.2725 | |
| 371 | S | A | 0.0000 | |
| 372 | S | A | -1.1507 | |
| 373 | K | A | -1.4467 | |
| 374 | N | A | -1.7037 | |
| 375 | S | A | 0.0000 | |
| 376 | T | A | -0.4470 | |
| 377 | A | A | 0.0000 | |
| 378 | H | A | -0.9794 | |
| 379 | V | A | 0.0000 | |
| 380 | R | A | -2.2813 | |
| 381 | C | A | -2.2487 | |
| 382 | K | A | -2.6677 | |
| 383 | G | A | -2.1836 | |
| 384 | D | A | -2.0703 | |
| 385 | E | A | -1.9124 | |
| 386 | T | A | 0.0000 | |
| 387 | A | A | 0.0000 | |
| 388 | F | A | 0.1526 | |
| 389 | S | A | -0.1560 | |
| 390 | V | A | 0.0000 | |
| 391 | L | A | -0.4521 | |
| 392 | E | A | -1.8071 | |
| 393 | G | A | -0.5872 | |
| 394 | V | A | 0.3273 | |
| 395 | H | A | -0.4459 | |
| 396 | S | A | -0.7516 | |
| 397 | Y | A | -0.2539 | |
| 398 | T | A | -0.7281 | |
| 399 | V | A | 0.0000 | |
| 400 | S | A | -1.0906 | |
| 401 | L | A | 0.0000 | |
| 402 | S | A | -1.1053 | |
| 403 | F | A | -1.0984 | |
| 404 | D | A | -1.9444 | |
| 405 | H | A | -1.3795 | |
| 406 | A | A | -0.2906 | |
| 407 | V | A | -0.0388 | |
| 408 | V | A | 0.0000 | |
| 409 | D | A | -2.5365 | |
| 410 | E | A | -2.2970 | |
| 411 | Q | A | -2.7935 | |
| 412 | C | A | 0.0000 | |
| 413 | Q | A | -2.4816 | |
| 414 | L | A | 0.0000 | |
| 415 | N | A | -1.8594 | |
| 416 | C | A | 0.0000 | |
| 417 | G | A | -1.1029 | |
| 418 | G | A | -1.2157 | |
| 419 | H | A | -1.7339 | |
| 420 | E | A | -2.6937 | |
| 421 | S | A | -2.1580 | |
| 422 | Q | A | -2.4934 | |
| 423 | V | A | 0.0000 | |
| 424 | T | A | -2.0100 | |
| 425 | L | A | 0.0000 | |
| 426 | K | A | -2.6696 | |
| 427 | G | A | -1.8105 | |
| 428 | N | A | -1.8561 | |
| 429 | L | A | 0.0000 | |
| 430 | N | A | -0.8520 | mutated: IN430A |
| 431 | Y | A | 0.2480 | mutated: FY431A |
| 432 | T | A | -0.0030 | mutated: LT432A |
| 433 | D | A | -0.4191 | |
| 434 | V | A | 1.3702 |
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 | -0.6243 | 4.8656 | View | CSV | PDB |
| 4.5 | -0.687 | 4.8656 | View | CSV | PDB |
| 5.0 | -0.7617 | 4.8656 | View | CSV | PDB |
| 5.5 | -0.8346 | 4.8656 | View | CSV | PDB |
| 6.0 | -0.8921 | 4.8656 | View | CSV | PDB |
| 6.5 | -0.9253 | 4.8656 | View | CSV | PDB |
| 7.0 | -0.9367 | 4.8656 | View | CSV | PDB |
| 7.5 | -0.9358 | 4.8656 | View | CSV | PDB |
| 8.0 | -0.9287 | 4.8656 | View | CSV | PDB |
| 8.5 | -0.915 | 4.8656 | View | CSV | PDB |
| 9.0 | -0.8916 | 4.8656 | 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