| Chain sequence(s) | MDTRKRSIRVLMFPWLAHGHISPFLELAKALSKRNFIIYICSSSINLNTIKKTFPPKYSISIKLVELQIPKTPQLPPHYHTTNGLPPHLMDHLKRALDSARPAFSNILKTLQPDLVIYDFLQPWAPEEAALQNIPAVVFFSTGAAASSFIMYHCFGARSPYPFPSIYLREYEYGNFCRLVRPTSCDANDHVRVSECIKRSFNVVLMKTFRELEGKYIEFHSELTRKKVVPVGPLVQLDDGINNDNTFRDEKNDRIIEWLDQKDRRSTIFASFGSEYFLSENEIEEIGCGLELSKVNFIWVLRFPFREKITIDEKLPKGFLERVRGRGMVVEDWAPQRRILLHPRVGGFMSHCGWSSVTEGIFSGVPIVAVPMHLDQPLNARLVEEVGVGEEVVRGKDGRFERDEVARVVKRVLEGEELRRRATEMSEMVREKGEEELDEVVEELVGLCKRDERLNHESQSSMMGLNI input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| 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 (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:17:50)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5f325a4292c692/tmp/folded.pdb (00:17:50)
[INFO] Main: Simulation completed successfully. (00:23:32)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | -0.3233 | |
| 2 | D | A | -2.2979 | |
| 3 | T | A | -2.3553 | |
| 4 | R | A | -3.5545 | |
| 5 | K | A | -3.8472 | |
| 6 | R | A | -3.1754 | |
| 7 | S | A | -1.7423 | |
| 8 | I | A | -0.7405 | |
| 9 | R | A | -0.7105 | |
| 10 | V | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | H | A | -1.1727 | |
| 19 | G | A | -0.9050 | |
| 20 | H | A | -0.4853 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.4335 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | E | A | 0.0000 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.8002 | |
| 30 | A | A | -0.8079 | |
| 31 | L | A | 0.0000 | |
| 32 | S | A | -0.7670 | |
| 33 | K | A | -2.0042 | |
| 34 | R | A | -1.4129 | |
| 35 | N | A | -1.6631 | |
| 36 | F | A | 0.0000 | |
| 37 | I | A | -0.0287 | |
| 38 | I | A | 0.0000 | |
| 39 | Y | A | -0.4124 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | S | A | -1.0385 | |
| 45 | I | A | -0.3726 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | N | A | -2.1139 | |
| 49 | T | A | -1.5737 | |
| 50 | I | A | 0.0000 | |
| 51 | K | A | -2.8534 | |
| 52 | K | A | -2.7531 | |
| 53 | T | A | -1.4583 | |
| 54 | F | A | -1.3025 | |
| 55 | P | A | -0.8801 | |
| 56 | P | A | -0.7719 | |
| 57 | K | A | -1.5276 | |
| 58 | Y | A | 0.0000 | |
| 59 | S | A | -0.0920 | |
| 60 | I | A | 1.3614 | |
| 61 | S | A | 0.1436 | |
| 62 | I | A | 0.0000 | |
| 63 | K | A | -0.8405 | |
| 64 | L | A | -1.2558 | |
| 65 | V | A | 0.0000 | |
| 66 | E | A | -2.2736 | |
| 67 | L | A | 0.0000 | |
| 68 | Q | A | -2.0188 | |
| 69 | I | A | -1.5395 | |
| 70 | P | A | -1.4319 | |
| 71 | K | A | -2.0994 | |
| 72 | T | A | -1.3075 | |
| 73 | P | A | -1.0620 | |
| 74 | Q | A | -1.2502 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -1.1220 | |
| 77 | P | A | -1.0443 | |
| 78 | H | A | -0.9278 | |
| 79 | Y | A | -0.6428 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.6713 | |
| 83 | N | A | -0.7341 | |
| 84 | G | A | -0.4133 | |
| 85 | L | A | -0.3335 | |
| 86 | P | A | -0.4650 | |
| 87 | P | A | -0.7800 | |
| 88 | H | A | -1.2177 | |
| 89 | L | A | 0.0000 | |
| 90 | M | A | -0.9230 | |
| 91 | D | A | -1.9552 | |
| 92 | H | A | -1.6365 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | 0.0000 | |
| 95 | R | A | -2.3369 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -1.3187 | |
| 99 | S | A | -1.4291 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -1.6235 | |
| 102 | P | A | -1.2337 | |
| 103 | A | A | -1.5289 | |
| 104 | F | A | 0.0000 | |
| 105 | S | A | -1.4409 | |
| 106 | N | A | -2.1771 | |
| 107 | I | A | 0.0000 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -2.5055 | |
| 110 | T | A | -1.4403 | |
| 111 | L | A | -1.1521 | |
| 112 | Q | A | -2.1384 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.1303 | |
| 115 | L | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | 0.0701 | |
| 121 | L | A | 0.0000 | |
| 122 | Q | A | 0.0000 | |
| 123 | P | A | -0.7860 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -1.4155 | |
| 128 | E | A | -1.0638 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -0.4116 | |
| 131 | L | A | 0.5626 | |
| 132 | Q | A | -1.0078 | |
| 133 | N | A | -1.5086 | |
| 134 | I | A | 0.0000 | |
| 135 | P | A | 0.0000 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | V | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | S | A | 0.0000 | |
| 142 | T | A | -0.1251 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | S | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | F | A | 0.0000 | |
| 150 | I | A | 0.4547 | |
| 151 | M | A | 0.0000 | |
| 152 | Y | A | 0.3150 | |
| 153 | H | A | -0.0423 | |
| 154 | C | A | 0.6552 | |
| 155 | F | A | 1.0035 | |
| 156 | G | A | -0.1950 | |
| 157 | A | A | -0.7947 | |
| 158 | R | A | -1.9222 | |
| 159 | S | A | -1.2865 | |
| 160 | P | A | -0.7179 | |
| 161 | Y | A | 0.0000 | |
| 162 | P | A | -0.1848 | |
| 163 | F | A | -0.0285 | |
| 164 | P | A | -0.0951 | |
| 165 | S | A | -0.2246 | |
| 166 | I | A | 0.0000 | |
| 167 | Y | A | 0.4265 | |
| 168 | L | A | 0.0000 | |
| 169 | R | A | -0.8603 | |
| 170 | E | A | -2.0867 | |
| 171 | Y | A | -1.4959 | |
| 172 | E | A | 0.0000 | |
| 173 | Y | A | -0.0684 | |
| 174 | G | A | -0.7964 | |
| 175 | N | A | -1.0580 | |
| 176 | F | A | -0.0903 | |
| 177 | C | A | -0.5770 | |
| 178 | R | A | -1.8733 | |
| 179 | L | A | -0.5973 | |
| 180 | V | A | 0.0000 | |
| 181 | R | A | -1.6373 | |
| 182 | P | A | -1.5943 | |
| 183 | T | A | -0.8873 | |
| 184 | S | A | -1.0068 | |
| 185 | C | A | -0.3819 | |
| 186 | D | A | -2.1653 | |
| 187 | A | A | -1.5481 | |
| 188 | N | A | -1.4069 | |
| 189 | D | A | -0.9201 | |
| 190 | H | A | -0.1662 | |
| 191 | V | A | 0.1526 | |
| 192 | R | A | -0.4668 | |
| 193 | V | A | 0.0000 | |
| 194 | S | A | -0.4769 | |
| 195 | E | A | -1.2364 | |
| 196 | C | A | 0.0000 | |
| 197 | I | A | 0.0000 | |
| 198 | K | A | -2.6911 | |
| 199 | R | A | -2.0851 | |
| 200 | S | A | 0.0000 | |
| 201 | F | A | -0.7312 | |
| 202 | N | A | -2.0471 | |
| 203 | V | A | 0.0000 | |
| 204 | V | A | 0.0000 | |
| 205 | L | A | 0.0000 | |
| 206 | M | A | 0.0000 | |
| 207 | K | A | 0.0000 | |
| 208 | T | A | 0.0000 | |
| 209 | F | A | 0.0000 | |
| 210 | R | A | -1.6543 | |
| 211 | E | A | -1.2796 | |
| 212 | L | A | 0.0000 | |
| 213 | E | A | 0.0000 | |
| 214 | G | A | -1.6712 | |
| 215 | K | A | -2.0652 | |
| 216 | Y | A | 0.0000 | |
| 217 | I | A | 0.0000 | |
| 218 | E | A | -2.8477 | |
| 219 | F | A | -1.7576 | |
| 220 | H | A | 0.0000 | |
| 221 | S | A | -2.4843 | |
| 222 | E | A | -2.9159 | |
| 223 | L | A | -1.1873 | |
| 224 | T | A | -1.8119 | |
| 225 | R | A | -3.1348 | |
| 226 | K | A | -2.6913 | |
| 227 | K | A | -2.2934 | |
| 228 | V | A | 0.0000 | |
| 229 | V | A | 0.0000 | |
| 230 | P | A | 0.0000 | |
| 231 | V | A | 0.0000 | |
| 232 | G | A | 0.0000 | |
| 233 | P | A | 0.0000 | |
| 234 | L | A | 0.2106 | |
| 235 | V | A | 0.0105 | |
| 236 | Q | A | -0.5424 | |
| 237 | L | A | 0.0024 | |
| 238 | D | A | -1.5396 | |
| 239 | D | A | -0.9707 | |
| 240 | G | A | -0.9790 | |
| 241 | I | A | -0.0621 | |
| 242 | N | A | -2.1998 | |
| 243 | N | A | -2.5905 | |
| 244 | D | A | -2.8788 | |
| 245 | N | A | -2.3916 | |
| 246 | T | A | -0.9197 | |
| 247 | F | A | 0.0601 | |
| 248 | R | A | -2.5759 | |
| 249 | D | A | -2.3813 | |
| 250 | E | A | -3.4291 | |
| 251 | K | A | -2.8460 | |
| 252 | N | A | -2.4864 | |
| 253 | D | A | -2.8798 | |
| 254 | R | A | -3.2770 | |
| 255 | I | A | 0.0000 | |
| 256 | I | A | -1.7255 | |
| 257 | E | A | -2.5435 | |
| 258 | W | A | -2.0726 | |
| 259 | L | A | 0.0000 | |
| 260 | D | A | -3.4705 | |
| 261 | Q | A | -2.9925 | |
| 262 | K | A | -3.2867 | |
| 263 | D | A | -3.6490 | |
| 264 | R | A | -3.6854 | |
| 265 | R | A | -2.5636 | |
| 266 | S | A | -2.0695 | |
| 267 | T | A | 0.0000 | |
| 268 | I | A | 0.0000 | |
| 269 | F | A | 0.0000 | |
| 270 | A | A | 0.0000 | |
| 271 | S | A | 0.0000 | |
| 272 | F | A | 0.0000 | |
| 273 | G | A | -0.4045 | |
| 274 | S | A | -0.9057 | |
| 275 | E | A | -1.2076 | |
| 276 | Y | A | -0.1015 | |
| 277 | F | A | 0.4043 | |
| 278 | L | A | 0.0000 | |
| 279 | S | A | -1.2566 | |
| 280 | E | A | -2.6959 | |
| 281 | N | A | -2.5596 | |
| 282 | E | A | 0.0000 | |
| 283 | I | A | 0.0000 | |
| 284 | E | A | -2.4349 | |
| 285 | E | A | 0.0000 | |
| 286 | I | A | 0.0000 | |
| 287 | G | A | 0.0000 | |
| 288 | C | A | -0.6655 | |
| 289 | G | A | 0.0000 | |
| 290 | L | A | 0.0000 | |
| 291 | E | A | -0.8955 | |
| 292 | L | A | -0.5322 | |
| 293 | S | A | 0.0000 | |
| 294 | K | A | -1.8481 | |
| 295 | V | A | -1.0837 | |
| 296 | N | A | 0.0000 | |
| 297 | F | A | 0.0000 | |
| 298 | I | A | 0.0000 | |
| 299 | W | A | 0.0000 | |
| 300 | V | A | 0.0000 | |
| 301 | L | A | 0.0000 | |
| 302 | R | A | -0.7874 | |
| 303 | F | A | -0.8290 | |
| 304 | P | A | -0.5663 | |
| 305 | F | A | 0.0209 | |
| 306 | R | A | -2.1916 | |
| 307 | E | A | -2.8182 | |
| 308 | K | A | -2.5143 | |
| 309 | I | A | -1.7468 | |
| 310 | T | A | -1.8412 | |
| 311 | I | A | -1.5502 | |
| 312 | D | A | -2.9506 | |
| 313 | E | A | -3.0628 | |
| 314 | K | A | -2.7402 | |
| 315 | L | A | 0.0000 | |
| 316 | P | A | -2.0473 | |
| 317 | K | A | -3.0123 | |
| 318 | G | A | -2.2200 | |
| 319 | F | A | 0.0000 | |
| 320 | L | A | -2.3466 | |
| 321 | E | A | -3.4513 | |
| 322 | R | A | -3.6676 | |
| 323 | V | A | 0.0000 | |
| 324 | R | A | -3.6796 | |
| 325 | G | A | -2.7888 | |
| 326 | R | A | -3.1097 | |
| 327 | G | A | -2.0481 | |
| 328 | M | A | -0.6540 | |
| 329 | V | A | -0.1554 | |
| 330 | V | A | 0.0000 | |
| 331 | E | A | -2.2734 | |
| 332 | D | A | -1.9045 | |
| 333 | W | A | -0.4262 | |
| 334 | A | A | 0.0000 | |
| 335 | P | A | 0.0000 | |
| 336 | Q | A | -0.3906 | |
| 337 | R | A | -0.7402 | |
| 338 | R | A | -0.9753 | |
| 339 | I | A | 0.0000 | |
| 340 | L | A | 0.0000 | |
| 341 | L | A | 0.7311 | |
| 342 | H | A | -0.4818 | |
| 343 | P | A | -1.2389 | |
| 344 | R | A | -2.4058 | |
| 345 | V | A | 0.0000 | |
| 346 | G | A | 0.0000 | |
| 347 | G | A | 0.0000 | |
| 348 | F | A | 0.0000 | |
| 349 | M | A | 0.0000 | |
| 350 | S | A | 0.0000 | |
| 351 | H | A | -0.1740 | |
| 352 | C | A | 0.0000 | |
| 353 | G | A | -0.0459 | |
| 354 | W | A | 0.0000 | |
| 355 | S | A | -0.2845 | |
| 356 | S | A | 0.0000 | |
| 357 | V | A | 0.0000 | |
| 358 | T | A | 0.0000 | |
| 359 | E | A | -0.1420 | |
| 360 | G | A | 0.0000 | |
| 361 | I | A | 0.0000 | |
| 362 | F | A | -0.3311 | |
| 363 | S | A | -0.1273 | |
| 364 | G | A | -0.7639 | |
| 365 | V | A | 0.0000 | |
| 366 | P | A | 0.0000 | |
| 367 | I | A | 0.0000 | |
| 368 | V | A | 0.0000 | |
| 369 | A | A | 0.0000 | |
| 370 | V | A | 0.0000 | |
| 371 | P | A | 0.0000 | |
| 372 | M | A | 0.0000 | |
| 373 | H | A | 0.1990 | |
| 374 | L | A | 1.0194 | |
| 375 | D | A | 0.5192 | |
| 376 | Q | A | 0.0000 | |
| 377 | P | A | 0.0000 | |
| 378 | L | A | 0.0000 | |
| 379 | N | A | 0.0000 | |
| 380 | A | A | 0.0000 | |
| 381 | R | A | 0.0000 | |
| 382 | L | A | 0.0000 | |
| 383 | V | A | 0.0000 | |
| 384 | E | A | -1.0007 | |
| 385 | E | A | -0.9386 | |
| 386 | V | A | -0.5685 | |
| 387 | G | A | -1.1521 | |
| 388 | V | A | 0.0000 | |
| 389 | G | A | 0.0000 | |
| 390 | E | A | 0.0000 | |
| 391 | E | A | 0.0000 | |
| 392 | V | A | 0.0000 | |
| 393 | V | A | 0.1291 | |
| 394 | R | A | -1.1057 | |
| 395 | G | A | -1.7752 | |
| 396 | K | A | -2.9601 | |
| 397 | D | A | -3.0260 | |
| 398 | G | A | -2.0197 | |
| 399 | R | A | -1.8061 | |
| 400 | F | A | 0.0000 | |
| 401 | E | A | -1.9350 | |
| 402 | R | A | -2.2680 | |
| 403 | D | A | -2.6274 | |
| 404 | E | A | -1.9176 | |
| 405 | V | A | 0.0000 | |
| 406 | A | A | 0.0000 | |
| 407 | R | A | -2.5454 | |
| 408 | V | A | 0.0000 | |
| 409 | V | A | 0.0000 | |
| 410 | K | A | -2.6348 | |
| 411 | R | A | -3.2975 | |
| 412 | V | A | 0.0000 | |
| 413 | L | A | -1.9707 | |
| 414 | E | A | -3.4156 | |
| 415 | G | A | -3.3060 | |
| 416 | E | A | -4.0044 | |
| 417 | E | A | -3.7653 | |
| 418 | L | A | -2.8668 | |
| 419 | R | A | -3.0231 | |
| 420 | R | A | -3.5891 | |
| 421 | R | A | -2.8713 | |
| 422 | A | A | 0.0000 | |
| 423 | T | A | -2.0722 | |
| 424 | E | A | -2.4354 | |
| 425 | M | A | 0.0000 | |
| 426 | S | A | 0.0000 | |
| 427 | E | A | -3.0802 | |
| 428 | M | A | -2.1864 | |
| 429 | V | A | 0.0000 | |
| 430 | R | A | -3.0535 | |
| 431 | E | A | -3.7759 | |
| 432 | K | A | -3.5495 | |
| 433 | G | A | -2.9487 | |
| 434 | E | A | -3.9491 | |
| 435 | E | A | -3.9031 | |
| 436 | E | A | 0.0000 | |
| 437 | L | A | -2.4331 | |
| 438 | D | A | -3.4818 | |
| 439 | E | A | -2.5738 | |
| 440 | V | A | 0.0000 | |
| 441 | V | A | -1.5711 | |
| 442 | E | A | -2.4337 | |
| 443 | E | A | -1.6174 | |
| 444 | L | A | 0.0000 | |
| 445 | V | A | -0.9418 | |
| 446 | G | A | -1.4221 | |
| 447 | L | A | 0.0000 | |
| 448 | C | A | -1.8872 | |
| 449 | K | A | -3.0149 | |
| 450 | R | A | -3.3661 | |
| 451 | D | A | -3.1778 | |
| 452 | E | A | -4.1838 | |
| 453 | R | A | -4.0647 | |
| 454 | L | A | -2.0944 | |
| 455 | N | A | -2.8251 | |
| 456 | H | A | -3.2147 | |
| 457 | E | A | -2.9075 | |
| 458 | S | A | -1.5537 | |
| 459 | Q | A | -1.6964 | |
| 460 | S | A | -0.8121 | |
| 461 | S | A | -0.3579 | |
| 462 | M | A | 0.8518 | |
| 463 | M | A | 1.1178 | |
| 464 | G | A | 0.9659 | |
| 465 | L | A | 1.8798 | |
| 466 | N | A | 0.7668 | |
| 467 | I | A | 1.8861 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
pH |
Average A3D Score |
Max A3D Score |
|||
| 4.0 | -0.9029 | 3.2039 | View | CSV | PDB |
| 4.5 | -0.9796 | 3.2039 | View | CSV | PDB |
| 5.0 | -1.0749 | 3.2039 | View | CSV | PDB |
| 5.5 | -1.1722 | 3.2039 | View | CSV | PDB |
| 6.0 | -1.2551 | 3.2039 | View | CSV | PDB |
| 6.5 | -1.3108 | 3.2039 | View | CSV | PDB |
| 7.0 | -1.3358 | 3.2039 | View | CSV | PDB |
| 7.5 | -1.3374 | 3.2039 | View | CSV | PDB |
| 8.0 | -1.3254 | 3.2039 | View | CSV | PDB |
| 8.5 | -1.3039 | 3.2039 | View | CSV | PDB |
| 9.0 | -1.2726 | 3.2039 | 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