| Chain sequence(s) |
A: MGFLKPTMAILFLAMVAVSSAVDMSIISYDEKHGVSTTGGRSEAEVMSIYEAWLVKHGKAQSQNSLVEKDRRFEIFKDNLRFVDEHNEKNLSYRLGLTRFADLTNDEYRSKYLGAKMEKKGERRTSLRYEARVGDELPESIDWRKKGAVAEVKDQGGCGSCWAFSTIGAVEGINQIVTGDLITLSEQELVDCDTSYNEGCNGGLMDYAFEFIIKNGGIDTDKDYPYKGVDGTCDQIRKNAKVVTIDSYEDVPTYSEESLKKAVAHQPISIAIEAGGRAFQLYDSGIFDGSCGTQLDHGVVAVGYGTENGKDYWIVRNSWGKSWGESGYLRMARNIASSSGKCGIAIEPSYPIKNGENPPNPGPSPPSPIKPPTQCDSYYTCPESNTCCCLFEYGKYCFAWGCCPLEAATCCDDNYSCCPHEYPVCDLDQGTCLLSKNSPFSVKALKRKPATPFWSQGRKNIA
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 |
| 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] Analysis: Starting Aggrescan4D on folded.pdb (00:06:21)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5454040d54237e7/tmp/folded.pdb (00:06:21)
[INFO] Main: Simulation completed successfully. (00:08:38)
|
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 | M | A | 1.4671 | |
| 2 | G | A | 1.1854 | |
| 3 | F | A | 2.2690 | |
| 4 | L | A | 1.5920 | |
| 5 | K | A | -0.5303 | |
| 6 | P | A | -0.2181 | |
| 7 | T | A | 0.3292 | |
| 8 | M | A | 1.4856 | |
| 9 | A | A | 2.1305 | |
| 10 | I | A | 3.7722 | |
| 11 | L | A | 4.0374 | |
| 12 | F | A | 4.1348 | |
| 13 | L | A | 3.6982 | |
| 14 | A | A | 2.5600 | |
| 15 | M | A | 2.8633 | |
| 16 | V | A | 3.0002 | |
| 17 | A | A | 2.0144 | |
| 18 | V | A | 2.2878 | |
| 19 | S | A | 1.0642 | |
| 20 | S | A | 0.4981 | |
| 21 | A | A | 0.6335 | |
| 22 | V | A | 1.1278 | |
| 23 | D | A | -0.2124 | |
| 24 | M | A | 1.0232 | |
| 25 | S | A | 0.6447 | |
| 26 | I | A | 0.3464 | |
| 27 | I | A | 0.0713 | |
| 28 | S | A | -0.5214 | |
| 29 | Y | A | -0.4795 | |
| 30 | D | A | -1.4198 | |
| 31 | E | A | -2.6277 | |
| 32 | K | A | -2.8311 | |
| 33 | H | A | -2.2519 | |
| 34 | G | A | -1.5825 | |
| 35 | V | A | -0.4210 | |
| 36 | S | A | -0.6168 | |
| 37 | T | A | -1.1617 | |
| 38 | T | A | 0.0000 | |
| 39 | G | A | -1.4844 | |
| 40 | G | A | -1.3730 | |
| 41 | R | A | -1.8176 | |
| 42 | S | A | -1.9130 | |
| 43 | E | A | -2.4715 | |
| 44 | A | A | -1.5869 | |
| 45 | E | A | -2.3429 | |
| 46 | V | A | 0.0000 | |
| 47 | M | A | -1.0296 | |
| 48 | S | A | -1.1036 | |
| 49 | I | A | -0.4858 | |
| 50 | Y | A | 0.0000 | |
| 51 | E | A | -1.2024 | |
| 52 | A | A | -0.3723 | |
| 53 | W | A | 0.0000 | |
| 54 | L | A | 0.0000 | |
| 55 | V | A | 0.1979 | |
| 56 | K | A | -1.3649 | |
| 57 | H | A | -0.8202 | |
| 58 | G | A | -0.8423 | |
| 59 | K | A | -1.0406 | |
| 60 | A | A | -0.9875 | |
| 61 | Q | A | -1.5306 | |
| 62 | S | A | -1.5953 | |
| 63 | Q | A | -1.5148 | |
| 64 | N | A | -1.4825 | |
| 65 | S | A | -0.2447 | |
| 66 | L | A | 0.8650 | |
| 67 | V | A | 0.7134 | |
| 68 | E | A | -1.3702 | |
| 69 | K | A | -1.5143 | |
| 70 | D | A | -2.0203 | |
| 71 | R | A | -1.8484 | |
| 72 | R | A | -1.4666 | |
| 73 | F | A | -1.4108 | |
| 74 | E | A | -1.3929 | |
| 75 | I | A | 0.0000 | |
| 76 | F | A | 0.0000 | |
| 77 | K | A | -0.7772 | |
| 78 | D | A | -0.5037 | |
| 79 | N | A | 0.0000 | |
| 80 | L | A | 0.0000 | |
| 81 | R | A | -0.9727 | |
| 82 | F | A | -0.6452 | |
| 83 | V | A | 0.0000 | |
| 84 | D | A | -2.2605 | |
| 85 | E | A | -3.1371 | |
| 86 | H | A | 0.0000 | |
| 87 | N | A | -3.1307 | |
| 88 | E | A | -3.9605 | |
| 89 | K | A | -3.5964 | |
| 90 | N | A | -2.7559 | |
| 91 | L | A | -0.9251 | |
| 92 | S | A | -0.9292 | |
| 93 | Y | A | 0.0000 | |
| 94 | R | A | -2.5705 | |
| 95 | L | A | 0.0000 | |
| 96 | G | A | -0.5486 | |
| 97 | L | A | 0.1653 | |
| 98 | T | A | 0.0000 | |
| 99 | R | A | -0.7147 | |
| 100 | F | A | 0.0000 | |
| 101 | A | A | 0.0000 | |
| 102 | D | A | 0.0000 | |
| 103 | L | A | 0.0000 | |
| 104 | T | A | -1.2357 | |
| 105 | N | A | -1.7354 | |
| 106 | D | A | -2.8103 | |
| 107 | E | A | -2.2226 | |
| 108 | Y | A | 0.0000 | |
| 109 | R | A | -2.2603 | |
| 110 | S | A | -1.9651 | |
| 111 | K | A | -2.2835 | |
| 112 | Y | A | 0.0000 | |
| 113 | L | A | 0.0000 | |
| 114 | G | A | 0.0000 | |
| 115 | A | A | -1.7429 | |
| 116 | K | A | -2.4200 | |
| 117 | M | A | -2.2069 | |
| 118 | E | A | -2.8063 | |
| 119 | K | A | -2.7950 | |
| 120 | K | A | -2.9933 | |
| 121 | G | A | -2.8460 | |
| 122 | E | A | -3.2122 | |
| 123 | R | A | -2.8435 | |
| 124 | R | A | -2.3597 | |
| 125 | T | A | -1.2770 | |
| 126 | S | A | -0.4931 | |
| 127 | L | A | 0.4630 | |
| 128 | R | A | -1.2936 | |
| 129 | Y | A | 0.0000 | |
| 130 | E | A | -1.2790 | |
| 131 | A | A | -1.5994 | |
| 132 | R | A | -1.9331 | |
| 133 | V | A | 0.1619 | |
| 134 | G | A | -0.9687 | |
| 135 | D | A | -2.1942 | |
| 136 | E | A | -2.4839 | |
| 137 | L | A | -1.7882 | |
| 138 | P | A | -1.4512 | |
| 139 | E | A | -2.1783 | |
| 140 | S | A | -1.1315 | |
| 141 | I | A | 0.0000 | |
| 142 | D | A | -1.3263 | |
| 143 | W | A | 0.0000 | |
| 144 | R | A | -2.3667 | |
| 145 | K | A | -2.9445 | |
| 146 | K | A | -2.7575 | |
| 147 | G | A | -1.8505 | |
| 148 | A | A | 0.0000 | |
| 149 | V | A | -0.9035 | |
| 150 | A | A | 0.0000 | |
| 151 | E | A | -2.2455 | |
| 152 | V | A | 0.0000 | |
| 153 | K | A | -1.3114 | |
| 154 | D | A | -1.3432 | |
| 155 | Q | A | 0.0000 | |
| 156 | G | A | -0.7406 | |
| 157 | G | A | -0.6809 | |
| 158 | C | A | 0.0000 | |
| 159 | G | A | 0.0000 | |
| 160 | S | A | 0.0000 | |
| 161 | C | A | 0.0000 | |
| 162 | W | A | 0.0000 | |
| 163 | A | A | 0.0000 | |
| 164 | F | A | 0.0000 | |
| 165 | S | A | 0.0000 | |
| 166 | T | A | 0.0000 | |
| 167 | I | A | 0.0000 | |
| 168 | G | A | 0.0000 | |
| 169 | A | A | 0.0000 | |
| 170 | V | A | 0.0000 | |
| 171 | E | A | 0.0000 | |
| 172 | G | A | 0.0000 | |
| 173 | I | A | 0.0000 | |
| 174 | N | A | 0.0000 | |
| 175 | Q | A | -0.3652 | |
| 176 | I | A | 0.3053 | |
| 177 | V | A | -0.0100 | |
| 178 | T | A | -0.9455 | |
| 179 | G | A | -1.0315 | |
| 180 | D | A | -1.6700 | |
| 181 | L | A | -0.0600 | |
| 182 | I | A | -0.1245 | |
| 183 | T | A | -0.4981 | |
| 184 | L | A | 0.0000 | |
| 185 | S | A | 0.0000 | |
| 186 | E | A | 0.0000 | |
| 187 | Q | A | 0.0000 | |
| 188 | E | A | 0.0000 | |
| 189 | L | A | 0.0000 | |
| 190 | V | A | 0.0000 | |
| 191 | D | A | 0.0000 | |
| 192 | C | A | -0.5889 | |
| 193 | D | A | 0.0000 | |
| 194 | T | A | -0.3525 | |
| 195 | S | A | -0.0907 | |
| 196 | Y | A | -0.1771 | |
| 197 | N | A | 0.0000 | |
| 198 | E | A | -2.3007 | |
| 199 | G | A | 0.0000 | |
| 200 | C | A | -1.2279 | |
| 201 | N | A | -2.1999 | |
| 202 | G | A | 0.0000 | |
| 203 | G | A | -1.2583 | |
| 204 | L | A | 0.0000 | |
| 205 | M | A | 0.0000 | |
| 206 | D | A | 0.0000 | |
| 207 | Y | A | -0.1833 | |
| 208 | A | A | 0.0000 | |
| 209 | F | A | 0.0000 | |
| 210 | E | A | -1.2382 | |
| 211 | F | A | -0.6111 | |
| 212 | I | A | 0.0000 | |
| 213 | I | A | -1.0327 | |
| 214 | K | A | -1.9443 | |
| 215 | N | A | -1.3315 | |
| 216 | G | A | -1.3498 | |
| 217 | G | A | 0.0000 | |
| 218 | I | A | 0.0000 | |
| 219 | D | A | 0.0000 | |
| 220 | T | A | -0.9797 | |
| 221 | D | A | -1.2131 | |
| 222 | K | A | -2.0597 | |
| 223 | D | A | -1.5933 | |
| 224 | Y | A | 0.0000 | |
| 225 | P | A | -1.2284 | |
| 226 | Y | A | -0.8131 | |
| 227 | K | A | -1.4249 | |
| 228 | G | A | -0.5879 | |
| 229 | V | A | 0.1571 | |
| 230 | D | A | -1.6480 | |
| 231 | G | A | -0.9157 | |
| 232 | T | A | -0.7480 | |
| 233 | C | A | -0.5697 | |
| 234 | D | A | -1.0349 | |
| 235 | Q | A | -1.6091 | |
| 236 | I | A | -1.0475 | |
| 237 | R | A | -1.4337 | |
| 238 | K | A | -1.6494 | |
| 239 | N | A | -1.9701 | |
| 240 | A | A | 0.0000 | |
| 241 | K | A | -1.2541 | |
| 242 | V | A | 0.0000 | |
| 243 | V | A | 0.0000 | |
| 244 | T | A | -0.9363 | |
| 245 | I | A | 0.0000 | |
| 246 | D | A | -2.2116 | |
| 247 | S | A | -1.2125 | |
| 248 | Y | A | 0.0000 | |
| 249 | E | A | -0.8674 | |
| 250 | D | A | 0.0000 | |
| 251 | V | A | 0.0000 | |
| 252 | P | A | -0.3293 | |
| 253 | T | A | 0.3115 | |
| 254 | Y | A | 0.8223 | |
| 255 | S | A | -0.3999 | |
| 256 | E | A | 0.0000 | |
| 257 | E | A | -2.4467 | |
| 258 | S | A | 0.0000 | |
| 259 | L | A | 0.0000 | |
| 260 | K | A | -1.5261 | |
| 261 | K | A | -1.8098 | |
| 262 | A | A | 0.0000 | |
| 263 | V | A | 0.0000 | |
| 264 | A | A | -0.7270 | |
| 265 | H | A | -0.7029 | |
| 266 | Q | A | 0.0000 | |
| 267 | P | A | 0.0000 | |
| 268 | I | A | 0.0000 | |
| 269 | S | A | 0.0000 | |
| 270 | I | A | 0.0000 | |
| 271 | A | A | 0.0000 | |
| 272 | I | A | 0.0000 | |
| 273 | E | A | -0.8087 | |
| 274 | A | A | 0.0000 | |
| 275 | G | A | 0.0000 | |
| 276 | G | A | -0.7950 | |
| 277 | R | A | -0.8387 | |
| 278 | A | A | -0.5315 | |
| 279 | F | A | 0.0000 | |
| 280 | Q | A | 0.0000 | |
| 281 | L | A | 0.0000 | |
| 282 | Y | A | 0.0000 | |
| 283 | D | A | -1.1396 | |
| 284 | S | A | -1.1559 | |
| 285 | G | A | -0.9192 | |
| 286 | I | A | 0.0000 | |
| 287 | F | A | 0.0000 | |
| 288 | D | A | -0.8732 | |
| 289 | G | A | -0.4922 | |
| 290 | S | A | -0.5125 | |
| 291 | C | A | -0.5118 | |
| 292 | G | A | -0.6603 | |
| 293 | T | A | -0.8338 | |
| 294 | Q | A | -1.6225 | |
| 295 | L | A | 0.0000 | |
| 296 | D | A | -1.1728 | |
| 297 | H | A | 0.0000 | |
| 298 | G | A | 0.0000 | |
| 299 | V | A | 0.0000 | |
| 300 | V | A | 0.0000 | |
| 301 | A | A | 0.0000 | |
| 302 | V | A | 0.0000 | |
| 303 | G | A | 0.0000 | |
| 304 | Y | A | 0.0000 | |
| 305 | G | A | 0.0000 | |
| 306 | T | A | -1.7435 | |
| 307 | E | A | -2.3280 | |
| 308 | N | A | -2.3871 | |
| 309 | G | A | -1.8771 | |
| 310 | K | A | -2.1265 | |
| 311 | D | A | -1.6590 | |
| 312 | Y | A | -0.8302 | |
| 313 | W | A | 0.0000 | |
| 314 | I | A | 0.0000 | |
| 315 | V | A | 0.0000 | |
| 316 | R | A | 0.0000 | |
| 317 | N | A | 0.0000 | |
| 318 | S | A | 0.0000 | |
| 319 | W | A | 0.0000 | |
| 320 | G | A | -1.6216 | |
| 321 | K | A | -2.3919 | |
| 322 | S | A | -1.5709 | |
| 323 | W | A | 0.0000 | |
| 324 | G | A | -1.1237 | |
| 325 | E | A | -1.0306 | |
| 326 | S | A | -1.4602 | |
| 327 | G | A | 0.0000 | |
| 328 | Y | A | 0.0000 | |
| 329 | L | A | 0.0000 | |
| 330 | R | A | -0.4704 | |
| 331 | M | A | 0.0000 | |
| 332 | A | A | 0.0000 | |
| 333 | R | A | 0.0000 | |
| 334 | N | A | -1.5138 | |
| 335 | I | A | -0.2825 | |
| 336 | A | A | -0.0991 | |
| 337 | S | A | -0.0698 | |
| 338 | S | A | -0.0877 | |
| 339 | S | A | 0.0000 | |
| 340 | G | A | 0.0000 | |
| 341 | K | A | -0.5235 | |
| 342 | C | A | 0.0000 | |
| 343 | G | A | 0.0000 | |
| 344 | I | A | 0.0000 | |
| 345 | A | A | 0.0000 | |
| 346 | I | A | 0.0000 | |
| 347 | E | A | -0.2171 | |
| 348 | P | A | 0.0000 | |
| 349 | S | A | 0.0000 | |
| 350 | Y | A | 0.0000 | |
| 351 | P | A | 0.0000 | |
| 352 | I | A | -0.6020 | |
| 353 | K | A | 0.0000 | |
| 354 | N | A | -1.9439 | |
| 355 | G | A | -1.8117 | |
| 356 | E | A | -2.4172 | |
| 357 | N | A | -1.7461 | |
| 358 | P | A | -1.2465 | |
| 359 | P | A | -1.3416 | |
| 360 | N | A | -1.7207 | |
| 361 | P | A | -1.3089 | |
| 362 | G | A | -0.9710 | |
| 363 | P | A | -1.0518 | |
| 364 | S | A | -0.8004 | |
| 365 | P | A | -0.5480 | |
| 366 | P | A | -0.2397 | |
| 367 | S | A | -0.2605 | |
| 368 | P | A | 0.1148 | |
| 369 | I | A | 0.7549 | |
| 370 | K | A | -1.2819 | |
| 371 | P | A | -1.1398 | |
| 372 | P | A | -1.2255 | |
| 373 | T | A | -1.5931 | |
| 374 | Q | A | -1.2608 | |
| 375 | C | A | -0.4265 | |
| 376 | D | A | -0.0611 | |
| 377 | S | A | 0.0423 | |
| 378 | Y | A | 1.3789 | |
| 379 | Y | A | 0.8432 | |
| 380 | T | A | 0.0000 | |
| 381 | C | A | 0.0000 | |
| 382 | P | A | -1.2956 | |
| 383 | E | A | -2.0136 | |
| 384 | S | A | -1.7006 | |
| 385 | N | A | -1.3766 | |
| 386 | T | A | -0.8035 | |
| 387 | C | A | -0.3384 | |
| 388 | C | A | 0.0000 | |
| 389 | C | A | 0.8393 | |
| 390 | L | A | 1.1176 | |
| 391 | F | A | 2.2236 | |
| 392 | E | A | 0.1232 | |
| 393 | Y | A | 0.8020 | |
| 394 | G | A | -0.8246 | |
| 395 | K | A | -1.3461 | |
| 396 | Y | A | 0.5024 | |
| 397 | C | A | 1.1411 | |
| 398 | F | A | 2.4337 | |
| 399 | A | A | 1.6218 | |
| 400 | W | A | 0.7785 | |
| 401 | G | A | 0.0000 | |
| 402 | C | A | 0.0000 | |
| 403 | C | A | 0.0000 | |
| 404 | P | A | -0.9691 | |
| 405 | L | A | -0.8830 | |
| 406 | E | A | -2.0699 | |
| 407 | A | A | -1.2354 | |
| 408 | A | A | 0.0000 | |
| 409 | T | A | -0.6028 | |
| 410 | C | A | 0.0386 | |
| 411 | C | A | 0.0000 | |
| 412 | D | A | -1.6570 | |
| 413 | D | A | -0.8320 | |
| 414 | N | A | -0.5153 | |
| 415 | Y | A | 0.1235 | |
| 416 | S | A | -0.5151 | |
| 417 | C | A | 0.0000 | |
| 418 | C | A | 0.0000 | |
| 419 | P | A | -1.0855 | |
| 420 | H | A | -1.9116 | |
| 421 | E | A | -1.8523 | |
| 422 | Y | A | -0.4148 | |
| 423 | P | A | -0.6142 | |
| 424 | V | A | -0.2714 | |
| 425 | C | A | -0.4703 | |
| 426 | D | A | -1.2285 | |
| 427 | L | A | -0.5058 | |
| 428 | D | A | -1.8771 | |
| 429 | Q | A | -2.0601 | |
| 430 | G | A | -1.3622 | |
| 431 | T | A | -0.7510 | |
| 432 | C | A | 0.0000 | |
| 433 | L | A | 0.1206 | |
| 434 | L | A | 0.5002 | |
| 435 | S | A | -0.6865 | |
| 436 | K | A | -2.1446 | |
| 437 | N | A | -1.7899 | |
| 438 | S | A | -0.3428 | |
| 439 | P | A | 0.2595 | |
| 440 | F | A | 1.9762 | |
| 441 | S | A | 0.6584 | |
| 442 | V | A | 0.0763 | |
| 443 | K | A | -1.7296 | |
| 444 | A | A | -0.6992 | |
| 445 | L | A | -0.6072 | |
| 446 | K | A | -1.6639 | |
| 447 | R | A | 0.0000 | |
| 448 | K | A | -1.3612 | |
| 449 | P | A | -0.6784 | |
| 450 | A | A | 0.0000 | |
| 451 | T | A | 0.1060 | |
| 452 | P | A | 0.9134 | |
| 453 | F | A | 1.3007 | |
| 454 | W | A | 1.1452 | |
| 455 | S | A | -0.3815 | |
| 456 | Q | A | -1.5141 | |
| 457 | G | A | -1.7115 | |
| 458 | R | A | -2.8652 | |
| 459 | K | A | -2.9743 | |
| 460 | N | A | -1.8173 | |
| 461 | I | A | 0.5115 | |
| 462 | A | A | 0.2304 |
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 | -0.2711 | 7.2223 | View | CSV | PDB |
| 4.5 | -0.3378 | 7.2223 | View | CSV | PDB |
| 5.0 | -0.419 | 7.2223 | View | CSV | PDB |
| 5.5 | -0.4989 | 7.2223 | View | CSV | PDB |
| 6.0 | -0.5611 | 7.2223 | View | CSV | PDB |
| 6.5 | -0.5934 | 7.2223 | View | CSV | PDB |
| 7.0 | -0.5943 | 7.2223 | View | CSV | PDB |
| 7.5 | -0.573 | 7.2223 | View | CSV | PDB |
| 8.0 | -0.5389 | 7.2223 | View | CSV | PDB |
| 8.5 | -0.4959 | 7.2223 | View | CSV | PDB |
| 9.0 | -0.4454 | 7.2223 | 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