| Chain sequence(s) | MACARPLISVYSEKGESSGKNVTLPAVFKAPIRPDIVNFVHTNLRKNNRQPYAVSELAGHQTSAESWGTGRAVARIPRVRGGGTHRSGQGAFGNMCRGGRMFAPTKTWRRWHRRVNTTQKRYAICSALAASALPALVMSKGHCVEEVPELPLVVEDKVESYKKTKEAVQLLKKLKAWNDIKKVYASQRMRAGKGKMRNRRRIQRRGPCIIYNEDNGIIKAFRNIPGITLLNVSKLNILKLAPGGHVGRFCIWTESAFRKLDELYGTWRKAASLKSNYNLPMHKMMNTDLSRILKSPEIQRALRAPRKKIHRRVLKKNPLKNLRIMLKLNPYAKTMRRNTILRQARNHKLRVKKLEAAAAALAAKSEKIVPEKGAGDKKPAVGKKGKKPVDAKKLKKPAGKKVVTKKPAEKKPTTEEKKSAA 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 partially or entirely disordered. Average 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 (00:11:01)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/a73da9184da57b/tmp/folded.pdb (00:11:01)
[INFO] Main: Simulation completed successfully. (00:17:26)
|
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 | 0.9769 | |
| 2 | A | A | 0.7998 | |
| 3 | C | A | 0.4033 | |
| 4 | A | A | 0.1307 | |
| 5 | R | A | -0.2859 | |
| 6 | P | A | 0.1717 | |
| 7 | L | A | 0.8214 | |
| 8 | I | A | 0.0000 | |
| 9 | S | A | -1.0127 | |
| 10 | V | A | 0.0000 | |
| 11 | Y | A | 0.0000 | |
| 12 | S | A | -2.5874 | |
| 13 | E | A | -3.1513 | |
| 14 | K | A | -3.3870 | |
| 15 | G | A | -2.9743 | |
| 16 | E | A | -2.9553 | |
| 17 | S | A | -2.1630 | |
| 18 | S | A | -1.9365 | |
| 19 | G | A | -1.7426 | |
| 20 | K | A | -2.0598 | |
| 21 | N | A | -1.6106 | |
| 22 | V | A | 0.0000 | |
| 23 | T | A | -0.1978 | |
| 24 | L | A | 0.0000 | |
| 25 | P | A | 0.0000 | |
| 26 | A | A | 0.0000 | |
| 27 | V | A | 0.0000 | |
| 28 | F | A | 0.0000 | |
| 29 | K | A | -0.5838 | |
| 30 | A | A | 0.0000 | |
| 31 | P | A | 0.0442 | |
| 32 | I | A | 0.0500 | |
| 33 | R | A | -1.0517 | |
| 34 | P | A | -1.3798 | |
| 35 | D | A | -1.9193 | |
| 36 | I | A | -0.7152 | |
| 37 | V | A | 0.0000 | |
| 38 | N | A | -1.2230 | |
| 39 | F | A | 0.5119 | |
| 40 | V | A | 0.0000 | |
| 41 | H | A | 0.0000 | |
| 42 | T | A | -0.4817 | |
| 43 | N | A | -1.1163 | |
| 44 | L | A | -1.6469 | |
| 45 | R | A | -2.4522 | |
| 46 | K | A | -2.8238 | |
| 47 | N | A | -2.8024 | |
| 48 | N | A | -2.7779 | |
| 49 | R | A | -2.5375 | |
| 50 | Q | A | -1.8404 | |
| 51 | P | A | -0.9617 | |
| 52 | Y | A | 0.7377 | |
| 53 | A | A | 0.2735 | |
| 54 | V | A | 0.3333 | |
| 55 | S | A | -0.5843 | |
| 56 | E | A | -1.7387 | |
| 57 | L | A | -0.5503 | |
| 58 | A | A | -0.8108 | |
| 59 | G | A | -1.6462 | |
| 60 | H | A | -1.7250 | |
| 61 | Q | A | -1.6810 | |
| 62 | T | A | -1.3129 | |
| 63 | S | A | -1.4494 | |
| 64 | A | A | -1.8618 | |
| 65 | E | A | -2.4407 | |
| 66 | S | A | -1.6695 | |
| 67 | W | A | -1.0472 | |
| 68 | G | A | -1.2713 | |
| 69 | T | A | -1.1762 | |
| 70 | G | A | -1.4358 | |
| 71 | R | A | -1.9799 | |
| 72 | A | A | -0.7517 | |
| 73 | V | A | -0.2147 | |
| 74 | A | A | -0.7024 | |
| 75 | R | A | -2.0955 | |
| 76 | I | A | -0.7923 | |
| 77 | P | A | -1.4919 | |
| 78 | R | A | -1.7645 | |
| 79 | V | A | -1.7741 | |
| 80 | R | A | -2.7763 | |
| 81 | G | A | -1.7748 | |
| 82 | G | A | -1.5471 | |
| 83 | G | A | -1.0904 | |
| 84 | T | A | -1.1444 | |
| 85 | H | A | -1.5438 | |
| 86 | R | A | -1.6329 | |
| 87 | S | A | -1.7493 | |
| 88 | G | A | -1.5836 | |
| 89 | Q | A | -1.5936 | |
| 90 | G | A | -1.1367 | |
| 91 | A | A | 0.0000 | |
| 92 | F | A | -0.8655 | |
| 93 | G | A | -0.3768 | |
| 94 | N | A | -0.5963 | |
| 95 | M | A | 0.2392 | |
| 96 | C | A | -0.9956 | |
| 97 | R | A | -2.1740 | |
| 98 | G | A | -1.6455 | |
| 99 | G | A | -1.3446 | |
| 100 | R | A | -1.1363 | |
| 101 | M | A | 0.4384 | |
| 102 | F | A | 1.6428 | |
| 103 | A | A | 0.6618 | |
| 104 | P | A | 0.0791 | |
| 105 | T | A | -0.1500 | |
| 106 | K | A | -1.2060 | |
| 107 | T | A | -0.4873 | |
| 108 | W | A | -0.3756 | |
| 109 | R | A | -2.4095 | |
| 110 | R | A | -2.9359 | |
| 111 | W | A | 0.0000 | |
| 112 | H | A | -3.3061 | |
| 113 | R | A | -2.4887 | |
| 114 | R | A | -2.5546 | |
| 115 | V | A | -1.4952 | |
| 116 | N | A | -2.0047 | |
| 117 | T | A | -1.3896 | |
| 118 | T | A | -1.2029 | |
| 119 | Q | A | -1.1448 | |
| 120 | K | A | -1.3172 | |
| 121 | R | A | -1.2910 | |
| 122 | Y | A | -0.7031 | |
| 123 | A | A | 0.0000 | |
| 124 | I | A | 0.0000 | |
| 125 | C | A | 0.0000 | |
| 126 | S | A | 0.0000 | |
| 127 | A | A | 0.0000 | |
| 128 | L | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | 0.0000 | |
| 131 | S | A | 0.0000 | |
| 132 | A | A | 0.3247 | |
| 133 | L | A | 0.9179 | |
| 134 | P | A | 0.2349 | |
| 135 | A | A | 0.4692 | |
| 136 | L | A | 0.5056 | |
| 137 | V | A | 0.0000 | |
| 138 | M | A | 0.2853 | |
| 139 | S | A | 0.0296 | |
| 140 | K | A | -0.3036 | |
| 141 | G | A | -0.2755 | |
| 142 | H | A | 0.0000 | |
| 143 | C | A | -1.0771 | |
| 144 | V | A | 0.0000 | |
| 145 | E | A | -2.6812 | |
| 146 | E | A | -2.7698 | |
| 147 | V | A | -1.7444 | |
| 148 | P | A | -1.4405 | |
| 149 | E | A | -0.7836 | |
| 150 | L | A | 0.1374 | |
| 151 | P | A | 0.0000 | |
| 152 | L | A | 0.0000 | |
| 153 | V | A | 0.0000 | |
| 154 | V | A | 0.0000 | |
| 155 | E | A | -1.8134 | |
| 156 | D | A | -2.4346 | |
| 157 | K | A | -2.6163 | |
| 158 | V | A | 0.0000 | |
| 159 | E | A | 0.0000 | |
| 160 | S | A | -2.3741 | |
| 161 | Y | A | 0.0000 | |
| 162 | K | A | -3.2407 | |
| 163 | K | A | -3.1682 | |
| 164 | T | A | -2.8328 | |
| 165 | K | A | -2.7181 | |
| 166 | E | A | -2.3797 | |
| 167 | A | A | 0.0000 | |
| 168 | V | A | -1.4188 | |
| 169 | Q | A | -2.5207 | |
| 170 | L | A | 0.0000 | |
| 171 | L | A | 0.0000 | |
| 172 | K | A | -2.3752 | |
| 173 | K | A | -2.9021 | |
| 174 | L | A | 0.0000 | |
| 175 | K | A | -2.4196 | |
| 176 | A | A | 0.0000 | |
| 177 | W | A | -1.5192 | |
| 178 | N | A | -1.6934 | |
| 179 | D | A | 0.0000 | |
| 180 | I | A | 0.0000 | |
| 181 | K | A | -1.6746 | |
| 182 | K | A | -1.7143 | |
| 183 | V | A | 0.0000 | |
| 184 | Y | A | -0.6768 | |
| 185 | A | A | -0.9243 | |
| 186 | S | A | 0.0000 | |
| 187 | Q | A | -2.0809 | |
| 188 | R | A | -2.6275 | |
| 189 | M | A | -1.9223 | |
| 190 | R | A | -2.5109 | |
| 191 | A | A | -1.4803 | |
| 192 | G | A | -1.4764 | |
| 193 | K | A | -2.9127 | |
| 194 | G | A | -3.2702 | |
| 195 | K | A | -3.4148 | |
| 196 | M | A | -1.8219 | |
| 197 | R | A | -3.4472 | |
| 198 | N | A | -3.8500 | |
| 199 | R | A | -4.4508 | |
| 200 | R | A | -4.4768 | |
| 201 | R | A | -3.8630 | |
| 202 | I | A | -2.3532 | |
| 203 | Q | A | -2.2758 | |
| 204 | R | A | -1.8097 | |
| 205 | R | A | -1.7621 | |
| 206 | G | A | 0.0000 | |
| 207 | P | A | 0.0000 | |
| 208 | C | A | 0.0000 | |
| 209 | I | A | 0.0000 | |
| 210 | I | A | 0.0000 | |
| 211 | Y | A | 0.0000 | |
| 212 | N | A | -2.1179 | |
| 213 | E | A | -2.8447 | |
| 214 | D | A | -2.6212 | |
| 215 | N | A | -2.9532 | |
| 216 | G | A | -2.3506 | |
| 217 | I | A | 0.0000 | |
| 218 | I | A | -1.8439 | |
| 219 | K | A | -3.1884 | |
| 220 | A | A | 0.0000 | |
| 221 | F | A | 0.0000 | |
| 222 | R | A | -2.7053 | |
| 223 | N | A | -2.3611 | |
| 224 | I | A | 0.0000 | |
| 225 | P | A | -1.1423 | |
| 226 | G | A | -1.3533 | |
| 227 | I | A | -0.6438 | |
| 228 | T | A | -0.3845 | |
| 229 | L | A | -0.0685 | |
| 230 | L | A | 0.0000 | |
| 231 | N | A | -1.4784 | |
| 232 | V | A | 0.0000 | |
| 233 | S | A | -1.1594 | |
| 234 | K | A | -1.9256 | |
| 235 | L | A | -1.1423 | |
| 236 | N | A | -1.2502 | |
| 237 | I | A | 0.0000 | |
| 238 | L | A | -0.8504 | |
| 239 | K | A | -0.9275 | |
| 240 | L | A | 0.0000 | |
| 241 | A | A | 0.0000 | |
| 242 | P | A | -1.0369 | |
| 243 | G | A | -1.1596 | |
| 244 | G | A | 0.0000 | |
| 245 | H | A | -1.5417 | |
| 246 | V | A | 0.0000 | |
| 247 | G | A | 0.0000 | |
| 248 | R | A | 0.0000 | |
| 249 | F | A | 0.0000 | |
| 250 | C | A | 0.0000 | |
| 251 | I | A | 0.0000 | |
| 252 | W | A | 0.0000 | |
| 253 | T | A | 0.0000 | |
| 254 | E | A | 0.0000 | |
| 255 | S | A | -1.3662 | |
| 256 | A | A | 0.0000 | |
| 257 | F | A | 0.0000 | |
| 258 | R | A | -2.5500 | |
| 259 | K | A | -1.9927 | |
| 260 | L | A | 0.0000 | |
| 261 | D | A | -2.0793 | |
| 262 | E | A | -2.4729 | |
| 263 | L | A | 0.0000 | |
| 264 | Y | A | 0.0000 | |
| 265 | G | A | 0.0000 | |
| 266 | T | A | -1.7325 | |
| 267 | W | A | -1.1173 | |
| 268 | R | A | -2.5486 | |
| 269 | K | A | -3.0486 | |
| 270 | A | A | -2.1497 | |
| 271 | A | A | -1.6224 | |
| 272 | S | A | -0.9142 | |
| 273 | L | A | 0.2453 | |
| 274 | K | A | -0.5586 | |
| 275 | S | A | -0.8490 | |
| 276 | N | A | -1.5890 | |
| 277 | Y | A | 0.0000 | |
| 278 | N | A | -2.0383 | |
| 279 | L | A | 0.0000 | |
| 280 | P | A | -0.1135 | |
| 281 | M | A | 0.5565 | |
| 282 | H | A | -0.2303 | |
| 283 | K | A | -1.2375 | |
| 284 | M | A | -0.2257 | |
| 285 | M | A | 0.5336 | |
| 286 | N | A | -0.6207 | |
| 287 | T | A | -0.4921 | |
| 288 | D | A | -0.5687 | |
| 289 | L | A | 0.3563 | |
| 290 | S | A | -0.6351 | |
| 291 | R | A | -1.9369 | |
| 292 | I | A | -0.6467 | |
| 293 | L | A | -0.0844 | |
| 294 | K | A | -2.1814 | |
| 295 | S | A | -1.8054 | |
| 296 | P | A | -2.1261 | |
| 297 | E | A | -2.4665 | |
| 298 | I | A | -1.1163 | |
| 299 | Q | A | -2.2400 | |
| 300 | R | A | -2.8593 | |
| 301 | A | A | -1.2251 | |
| 302 | L | A | -0.5712 | |
| 303 | R | A | -1.9594 | |
| 304 | A | A | -1.4334 | |
| 305 | P | A | -2.1311 | |
| 306 | R | A | -3.2228 | |
| 307 | K | A | -3.0755 | |
| 308 | K | A | -2.6111 | |
| 309 | I | A | -0.7091 | |
| 310 | H | A | -1.7098 | |
| 311 | R | A | -2.1876 | |
| 312 | R | A | -1.7227 | |
| 313 | V | A | 0.3906 | |
| 314 | L | A | 0.4951 | |
| 315 | K | A | -1.4339 | |
| 316 | K | A | -1.9063 | |
| 317 | N | A | -1.8659 | |
| 318 | P | A | -0.8810 | |
| 319 | L | A | 0.2765 | |
| 320 | K | A | -1.5301 | |
| 321 | N | A | -1.0538 | |
| 322 | L | A | -0.1694 | |
| 323 | R | A | -1.6734 | |
| 324 | I | A | -1.0712 | |
| 325 | M | A | -0.3062 | |
| 326 | L | A | -0.7073 | |
| 327 | K | A | -1.1234 | |
| 328 | L | A | 0.5219 | |
| 329 | N | A | -0.4335 | |
| 330 | P | A | -0.4919 | |
| 331 | Y | A | 0.1810 | |
| 332 | A | A | 0.0000 | |
| 333 | K | A | -2.2088 | |
| 334 | T | A | -1.3293 | |
| 335 | M | A | -1.0335 | |
| 336 | R | A | -2.5554 | |
| 337 | R | A | -2.6631 | |
| 338 | N | A | -1.9886 | |
| 339 | T | A | -1.5550 | |
| 340 | I | A | -0.1709 | |
| 341 | L | A | -1.0464 | |
| 342 | R | A | -3.0759 | |
| 343 | Q | A | -2.5311 | |
| 344 | A | A | -2.1935 | |
| 345 | R | A | -3.4055 | |
| 346 | N | A | -3.1403 | |
| 347 | H | A | -3.6488 | |
| 348 | K | A | -3.6499 | |
| 349 | L | A | -2.4461 | |
| 350 | R | A | -3.2375 | |
| 351 | V | A | -2.1232 | |
| 352 | K | A | -3.2008 | |
| 353 | K | A | -2.8071 | |
| 354 | L | A | -0.9218 | |
| 355 | E | A | -1.9785 | |
| 356 | A | A | -1.2636 | |
| 357 | A | A | -0.1561 | |
| 358 | A | A | -0.1732 | |
| 359 | A | A | -0.1045 | |
| 360 | A | A | 0.0528 | |
| 361 | L | A | 0.5416 | |
| 362 | A | A | -0.4165 | |
| 363 | A | A | -1.1539 | |
| 364 | K | A | -1.9422 | |
| 365 | S | A | -1.1785 | |
| 366 | E | A | -2.1713 | |
| 367 | K | A | -1.8232 | |
| 368 | I | A | 0.8848 | |
| 369 | V | A | 1.1840 | |
| 370 | P | A | -0.3613 | |
| 371 | E | A | -2.3256 | |
| 372 | K | A | -2.7441 | |
| 373 | G | A | -1.7354 | |
| 374 | A | A | -1.1767 | |
| 375 | G | A | -1.9132 | |
| 376 | D | A | -3.1723 | |
| 377 | K | A | -3.5218 | |
| 378 | K | A | -2.9917 | |
| 379 | P | A | -1.2207 | |
| 380 | A | A | 0.3066 | |
| 381 | V | A | 1.1443 | |
| 382 | G | A | -0.7576 | |
| 383 | K | A | -2.6805 | |
| 384 | K | A | -3.4843 | |
| 385 | G | A | -3.1591 | |
| 386 | K | A | -3.2363 | |
| 387 | K | A | -2.5774 | |
| 388 | P | A | -0.9777 | |
| 389 | V | A | -0.0241 | |
| 390 | D | A | -1.5234 | |
| 391 | A | A | -1.6765 | |
| 392 | K | A | -2.5972 | |
| 393 | K | A | -2.7804 | |
| 394 | L | A | -0.9724 | |
| 395 | K | A | -2.5626 | |
| 396 | K | A | -2.6125 | |
| 397 | P | A | -1.7368 | |
| 398 | A | A | -1.5842 | |
| 399 | G | A | -1.7915 | |
| 400 | K | A | -2.1070 | |
| 401 | K | A | -1.3208 | |
| 402 | V | A | 1.1534 | |
| 403 | V | A | 1.6233 | |
| 404 | T | A | -0.2476 | |
| 405 | K | A | -2.0113 | |
| 406 | K | A | -2.9398 | |
| 407 | P | A | -2.4291 | |
| 408 | A | A | -2.2532 | |
| 409 | E | A | -3.3879 | |
| 410 | K | A | -3.4941 | |
| 411 | K | A | -3.1374 | |
| 412 | P | A | -1.9856 | |
| 413 | T | A | -1.5701 | |
| 414 | T | A | -1.9858 | |
| 415 | E | A | -3.4228 | |
| 416 | E | A | -4.0852 | |
| 417 | K | A | -3.9471 | |
| 418 | K | A | -3.3569 | |
| 419 | S | A | -1.6638 | |
| 420 | A | A | -0.6446 | |
| 421 | A | A | -0.1427 |
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 | -1.7912 | 4.2906 | View | CSV | PDB |
| 4.5 | -1.8302 | 4.2906 | View | CSV | PDB |
| 5.0 | -1.8708 | 4.2906 | View | CSV | PDB |
| 5.5 | -1.891 | 4.2906 | View | CSV | PDB |
| 6.0 | -1.8671 | 4.2906 | View | CSV | PDB |
| 6.5 | -1.7902 | 4.2906 | View | CSV | PDB |
| 7.0 | -1.6713 | 4.2906 | View | CSV | PDB |
| 7.5 | -1.5279 | 4.2906 | View | CSV | PDB |
| 8.0 | -1.3722 | 4.2906 | View | CSV | PDB |
| 8.5 | -1.2103 | 4.2906 | View | CSV | PDB |
| 9.0 | -1.0464 | 4.2906 | 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