| Chain sequence(s) |
A: MHHHHHHFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTGGSSGGDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIGGSSGGEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFN
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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:30)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/e91011a5a347ce2/tmp/folded.pdb (00:07:30)
[INFO] Main: Simulation completed successfully. (00:14:20)
|
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 | 0.1833 | |
| 2 | H | A | -1.3773 | |
| 3 | H | A | -2.1032 | |
| 4 | H | A | -2.5320 | |
| 5 | H | A | -2.6112 | |
| 6 | H | A | -2.5240 | |
| 7 | H | A | -2.1978 | |
| 8 | F | A | -1.6028 | |
| 9 | D | A | -2.3805 | |
| 10 | A | A | -1.9525 | |
| 11 | S | A | -2.0752 | |
| 12 | N | A | -2.3419 | |
| 13 | F | A | 0.0000 | |
| 14 | K | A | -2.1368 | |
| 15 | D | A | -1.1268 | |
| 16 | F | A | -0.3624 | |
| 17 | S | A | -0.6287 | |
| 18 | S | A | -1.1335 | |
| 19 | I | A | 0.0000 | |
| 20 | A | A | -0.4670 | |
| 21 | S | A | -0.7982 | |
| 22 | A | A | -0.9607 | |
| 23 | S | A | -0.6856 | |
| 24 | S | A | 0.0000 | |
| 25 | S | A | -0.1847 | |
| 26 | W | A | 0.0000 | |
| 27 | Q | A | -0.9744 | |
| 28 | N | A | 0.0000 | |
| 29 | Q | A | -1.7425 | |
| 30 | S | A | -1.2257 | |
| 31 | G | A | -1.0666 | |
| 32 | S | A | 0.0000 | |
| 33 | T | A | -0.6642 | |
| 34 | M | A | 0.0000 | |
| 35 | I | A | -0.1390 | |
| 36 | I | A | 0.0000 | |
| 37 | Q | A | -1.6247 | |
| 38 | V | A | 0.0000 | |
| 39 | D | A | -0.8074 | |
| 40 | S | A | 0.1881 | |
| 41 | F | A | 1.1315 | |
| 42 | G | A | 0.0000 | |
| 43 | N | A | -1.1011 | |
| 44 | V | A | 0.0000 | |
| 45 | S | A | -1.2159 | |
| 46 | G | A | -0.8814 | |
| 47 | Q | A | -0.9447 | |
| 48 | Y | A | 0.0000 | |
| 49 | V | A | -0.8178 | |
| 50 | N | A | 0.0000 | |
| 51 | R | A | -1.9986 | |
| 52 | A | A | -1.6406 | |
| 53 | Q | A | -1.8185 | |
| 54 | G | A | -1.3364 | |
| 55 | T | A | -1.0651 | |
| 56 | G | A | -1.3678 | |
| 57 | C | A | 0.0000 | |
| 58 | Q | A | -1.9220 | |
| 59 | N | A | -1.8329 | |
| 60 | S | A | -1.2902 | |
| 61 | P | A | -1.0035 | |
| 62 | Y | A | 0.0000 | |
| 63 | P | A | -0.8837 | |
| 64 | L | A | 0.0000 | |
| 65 | T | A | -0.9759 | |
| 66 | G | A | -1.2063 | |
| 67 | R | A | -1.8895 | |
| 68 | V | A | 0.0000 | |
| 69 | N | A | -0.9310 | |
| 70 | G | A | -0.4683 | |
| 71 | T | A | 0.1779 | |
| 72 | F | A | 1.2894 | |
| 73 | I | A | 0.0000 | |
| 74 | A | A | -0.3917 | |
| 75 | F | A | 0.0000 | |
| 76 | S | A | -0.6300 | |
| 77 | V | A | 0.0000 | |
| 78 | G | A | -1.0694 | |
| 79 | W | A | 0.0000 | |
| 80 | N | A | -2.5096 | |
| 81 | N | A | -1.6898 | |
| 82 | S | A | -1.1249 | |
| 83 | T | A | -1.3309 | |
| 84 | E | A | -2.1171 | |
| 85 | N | A | -2.4833 | |
| 86 | C | A | -1.6570 | |
| 87 | N | A | -2.1138 | |
| 88 | S | A | -1.1005 | |
| 89 | A | A | -0.2713 | |
| 90 | T | A | 0.0000 | |
| 91 | G | A | -0.6551 | |
| 92 | W | A | 0.0000 | |
| 93 | T | A | -0.0696 | |
| 94 | G | A | 0.0000 | |
| 95 | Y | A | 1.1654 | |
| 96 | A | A | 0.0000 | |
| 97 | Q | A | -0.5202 | |
| 98 | V | A | -1.1682 | |
| 99 | N | A | -1.7965 | |
| 100 | G | A | -1.6524 | |
| 101 | N | A | -2.1962 | |
| 102 | N | A | -1.7408 | |
| 103 | T | A | 0.0000 | |
| 104 | E | A | -0.8172 | |
| 105 | I | A | 0.0000 | |
| 106 | V | A | 0.2504 | |
| 107 | T | A | 0.0000 | |
| 108 | S | A | -0.9148 | |
| 109 | W | A | -1.2259 | |
| 110 | N | A | -1.1871 | |
| 111 | L | A | -0.1630 | |
| 112 | A | A | -0.0782 | |
| 113 | Y | A | -0.4720 | |
| 114 | E | A | -1.8313 | |
| 115 | G | A | -1.0472 | |
| 116 | G | A | -1.0662 | |
| 117 | S | A | -0.9100 | |
| 118 | G | A | -0.8363 | |
| 119 | P | A | -0.7647 | |
| 120 | A | A | 0.0294 | |
| 121 | I | A | 0.9332 | |
| 122 | E | A | -0.6468 | |
| 123 | Q | A | -1.7526 | |
| 124 | G | A | -1.6537 | |
| 125 | Q | A | -1.7013 | |
| 126 | D | A | 0.0000 | |
| 127 | T | A | -0.7763 | |
| 128 | F | A | 0.0000 | |
| 129 | Q | A | -1.2438 | |
| 130 | Y | A | 0.0000 | |
| 131 | V | A | 0.2616 | |
| 132 | P | A | -0.5382 | |
| 133 | T | A | -0.8128 | |
| 134 | T | A | -1.5562 | |
| 135 | E | A | -3.0329 | |
| 136 | N | A | -2.7329 | |
| 137 | K | A | -2.5811 | |
| 138 | S | A | -1.0142 | |
| 139 | L | A | 0.8293 | |
| 140 | L | A | 0.5487 | |
| 141 | K | A | -1.8789 | |
| 142 | D | A | -2.2902 | |
| 143 | T | A | -1.5970 | |
| 144 | G | A | -1.5303 | |
| 145 | G | A | -1.1838 | |
| 146 | S | A | -0.7674 | |
| 147 | S | A | -1.0272 | |
| 148 | G | A | -1.5069 | |
| 149 | G | A | -2.3208 | |
| 150 | D | A | -3.3037 | |
| 151 | D | A | -3.5113 | |
| 152 | R | A | -2.8244 | |
| 153 | F | A | -0.3533 | |
| 154 | N | A | -1.5934 | |
| 155 | D | A | -1.4188 | |
| 156 | V | A | 0.4080 | |
| 157 | N | A | -1.1187 | |
| 158 | T | A | -0.7644 | |
| 159 | I | A | 0.2607 | |
| 160 | N | A | -1.8318 | |
| 161 | K | A | -2.8032 | |
| 162 | K | A | -2.5355 | |
| 163 | Q | A | -1.7886 | |
| 164 | F | A | 0.3563 | |
| 165 | T | A | -0.9769 | |
| 166 | E | A | -2.1412 | |
| 167 | E | A | -2.3205 | |
| 168 | E | A | -1.0418 | |
| 169 | F | A | 0.6688 | |
| 170 | S | A | -0.7191 | |
| 171 | R | A | -1.7413 | |
| 172 | L | A | 0.0919 | |
| 173 | I | A | 1.0704 | |
| 174 | N | A | -0.6176 | |
| 175 | S | A | -0.4420 | |
| 176 | M | A | 0.0745 | |
| 177 | L | A | 0.3268 | |
| 178 | K | A | -1.6040 | |
| 179 | E | A | -2.4822 | |
| 180 | Y | A | -0.9533 | |
| 181 | I | A | -1.6770 | |
| 182 | E | A | -4.2454 | |
| 183 | D | A | -4.8147 | |
| 184 | N | A | -4.8041 | |
| 185 | K | A | -5.4283 | |
| 186 | K | A | -5.5412 | |
| 187 | D | A | -5.2814 | |
| 188 | K | A | -4.7270 | |
| 189 | H | A | -3.5232 | |
| 190 | P | A | -2.0094 | |
| 191 | T | A | -1.6807 | |
| 192 | Q | A | -2.2885 | |
| 193 | K | A | -2.4287 | |
| 194 | T | A | -1.5350 | |
| 195 | T | A | -1.3054 | |
| 196 | P | A | -1.4108 | |
| 197 | K | A | -1.9914 | |
| 198 | P | A | -1.2303 | |
| 199 | T | A | -0.9285 | |
| 200 | T | A | -0.7984 | |
| 201 | P | A | -1.2640 | |
| 202 | K | A | -1.9563 | |
| 203 | Q | A | -1.4290 | |
| 204 | I | A | -0.0502 | |
| 205 | N | A | -1.5466 | |
| 206 | D | A | -2.2323 | |
| 207 | G | A | -1.6537 | |
| 208 | T | A | -1.5521 | |
| 209 | S | A | -1.6198 | |
| 210 | D | A | -2.8265 | |
| 211 | K | A | -2.9156 | |
| 212 | T | A | -1.9172 | |
| 213 | S | A | -1.8527 | |
| 214 | D | A | -2.3966 | |
| 215 | T | A | -1.2924 | |
| 216 | H | A | -1.2000 | |
| 217 | T | A | -0.1629 | |
| 218 | I | A | 0.4414 | |
| 219 | K | A | -1.7659 | |
| 220 | R | A | -2.2754 | |
| 221 | T | A | -1.4392 | |
| 222 | T | A | -1.2353 | |
| 223 | P | A | -1.4122 | |
| 224 | K | A | -1.9906 | |
| 225 | P | A | -1.2211 | |
| 226 | T | A | -0.9423 | |
| 227 | T | A | -0.8061 | |
| 228 | P | A | -1.2685 | |
| 229 | K | A | -2.0853 | |
| 230 | Q | A | -1.6417 | |
| 231 | I | A | -0.0496 | |
| 232 | N | A | -1.7697 | |
| 233 | D | A | -2.3245 | |
| 234 | G | A | -1.9215 | |
| 235 | T | A | -1.3527 | |
| 236 | S | A | -1.6975 | |
| 237 | D | A | -2.8302 | |
| 238 | K | A | -2.9204 | |
| 239 | T | A | -1.8820 | |
| 240 | S | A | -1.8707 | |
| 241 | D | A | -2.3642 | |
| 242 | T | A | -1.2942 | |
| 243 | H | A | -1.1918 | |
| 244 | T | A | -0.1892 | |
| 245 | I | A | 0.4398 | |
| 246 | K | A | -1.7688 | |
| 247 | R | A | -2.2738 | |
| 248 | T | A | -1.4578 | |
| 249 | T | A | -1.2450 | |
| 250 | P | A | -1.4152 | |
| 251 | K | A | -1.9977 | |
| 252 | P | A | -1.2362 | |
| 253 | T | A | -1.0118 | |
| 254 | T | A | -1.0205 | |
| 255 | P | A | -1.1821 | |
| 256 | K | A | -2.0516 | |
| 257 | Q | A | -1.6891 | |
| 258 | I | A | -0.2403 | |
| 259 | N | A | -1.7983 | |
| 260 | D | A | -2.5003 | |
| 261 | G | A | -1.7520 | |
| 262 | T | A | -1.8182 | |
| 263 | S | A | -1.9829 | |
| 264 | D | A | -3.2722 | |
| 265 | K | A | -3.2361 | |
| 266 | P | A | -1.7680 | |
| 267 | K | A | -2.0343 | |
| 268 | S | A | 0.0980 | |
| 269 | I | A | 2.4732 | |
| 270 | A | A | 2.1724 | |
| 271 | D | A | 1.6933 | |
| 272 | I | A | 3.3664 | |
| 273 | F | A | 3.6853 | |
| 274 | L | A | 3.1323 | |
| 275 | I | A | 2.5358 | |
| 276 | N | A | -0.2409 | |
| 277 | K | A | -1.4829 | |
| 278 | P | A | -1.2951 | |
| 279 | K | A | -1.6268 | |
| 280 | V | A | 1.4351 | |
| 281 | P | A | 1.5596 | |
| 282 | L | A | 2.7396 | |
| 283 | W | A | 3.4447 | |
| 284 | I | A | 3.8384 | |
| 285 | V | A | 3.5484 | |
| 286 | N | A | 2.0073 | |
| 287 | P | A | 2.3263 | |
| 288 | L | A | 2.7159 | |
| 289 | Y | A | 2.6455 | |
| 290 | Y | A | 2.9113 | |
| 291 | M | A | 2.1304 | |
| 292 | V | A | 2.5465 | |
| 293 | E | A | 0.9497 | |
| 294 | K | A | 0.9331 | |
| 295 | F | A | 2.4462 | |
| 296 | V | A | 2.4133 | |
| 297 | Q | A | 0.8798 | |
| 298 | I | A | 1.9435 | |
| 299 | M | A | 2.1758 | |
| 300 | G | A | 1.2752 | |
| 301 | Y | A | 1.6678 | |
| 302 | L | A | 1.8255 | |
| 303 | L | A | 0.8088 | |
| 304 | E | A | -1.8027 | |
| 305 | D | A | -3.0043 | |
| 306 | D | A | -3.3433 | |
| 307 | D | A | -3.3681 | |
| 308 | T | A | -1.3342 | |
| 309 | L | A | -0.6525 | |
| 310 | E | A | -1.2658 | |
| 311 | L | A | 0.3027 | |
| 312 | N | A | -0.9019 | |
| 313 | L | A | 0.3469 | |
| 314 | P | A | 0.0922 | |
| 315 | K | A | -0.6214 | |
| 316 | Y | A | 1.3575 | |
| 317 | Y | A | 1.6539 | |
| 318 | Y | A | 1.0938 | |
| 319 | D | A | -0.8577 | |
| 320 | K | A | -1.5295 | |
| 321 | S | A | -0.5418 | |
| 322 | I | A | 0.8074 | |
| 323 | G | A | -0.3481 | |
| 324 | G | A | -0.4918 | |
| 325 | S | A | -0.7526 | |
| 326 | S | A | -0.8353 | |
| 327 | G | A | -1.3210 | |
| 328 | G | A | -1.9237 | |
| 329 | E | A | -2.4865 | |
| 330 | P | A | -1.8260 | |
| 331 | R | A | -2.0079 | |
| 332 | I | A | -0.4011 | |
| 333 | Q | A | -1.9045 | |
| 334 | K | A | -2.4138 | |
| 335 | E | A | -1.5832 | |
| 336 | Y | A | 0.6835 | |
| 337 | Y | A | 1.7798 | |
| 338 | Y | A | 1.7449 | |
| 339 | N | A | 0.1829 | |
| 340 | L | A | 0.3203 | |
| 341 | H | A | -1.7036 | |
| 342 | E | A | -2.9974 | |
| 343 | N | A | -2.9005 | |
| 344 | N | A | -2.7655 | |
| 345 | S | A | -1.9071 | |
| 346 | Q | A | -1.8147 | |
| 347 | A | A | -1.6778 | |
| 348 | N | A | -2.4441 | |
| 349 | H | A | -2.4098 | |
| 350 | N | A | -2.4736 | |
| 351 | K | A | -2.1990 | |
| 352 | F | A | -0.1136 | |
| 353 | H | A | -1.2584 | |
| 354 | E | A | -1.7876 | |
| 355 | M | A | -0.3010 | |
| 356 | P | A | -1.0040 | |
| 357 | E | A | -1.8924 | |
| 358 | Y | A | -0.9952 | |
| 359 | D | A | -2.6169 | |
| 360 | D | A | -2.9236 | |
| 361 | Q | A | -1.9195 | |
| 362 | L | A | -0.0949 | |
| 363 | P | A | -0.4886 | |
| 364 | D | A | -1.1846 | |
| 365 | F | A | 0.4966 | |
| 366 | P | A | -0.9733 | |
| 367 | H | A | -1.8394 | |
| 368 | K | A | -2.4246 | |
| 369 | Q | A | -2.3359 | |
| 370 | L | A | -1.3497 | |
| 371 | E | A | -3.2262 | |
| 372 | E | A | -3.7782 | |
| 373 | E | A | -3.8814 | |
| 374 | Q | A | -3.4632 | |
| 375 | N | A | -2.6228 | |
| 376 | P | A | -1.4435 | |
| 377 | F | A | -0.0735 | |
| 378 | H | A | -1.5310 | |
| 379 | K | A | -1.6543 | |
| 380 | L | A | 0.1860 | |
| 381 | S | A | -0.6834 | |
| 382 | E | A | -1.7246 | |
| 383 | V | A | 0.4402 | |
| 384 | L | A | 0.8125 | |
| 385 | N | A | -1.1139 | |
| 386 | S | A | -0.5837 | |
| 387 | G | A | 0.0024 | |
| 388 | S | A | 0.5913 | |
| 389 | V | A | 2.1677 | |
| 390 | V | A | 3.4526 | |
| 391 | P | A | 2.9904 | |
| 392 | L | A | 3.8518 | |
| 393 | W | A | 4.2077 | |
| 394 | L | A | 3.9599 | |
| 395 | V | A | 4.0342 | |
| 396 | N | A | 3.1171 | |
| 397 | P | A | 3.5459 | |
| 398 | I | A | 4.0531 | |
| 399 | Y | A | 3.8988 | |
| 400 | Y | A | 4.1647 | |
| 401 | V | A | 4.1880 | |
| 402 | L | A | 3.4058 | |
| 403 | E | A | 1.0483 | |
| 404 | L | A | 1.9020 | |
| 405 | F | A | 2.6846 | |
| 406 | P | A | 0.9065 | |
| 407 | R | A | 0.1105 | |
| 408 | A | A | 1.4368 | |
| 409 | I | A | 2.0034 | |
| 410 | S | A | 1.3692 | |
| 411 | Y | A | 2.1318 | |
| 412 | Y | A | 2.5413 | |
| 413 | F | A | 2.5368 | |
| 414 | N | A | 0.5900 |
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 partially or entirely disordered. Average score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.0965 | 7.4537 | View | CSV | PDB |
| 4.5 | -0.1872 | 7.4537 | View | CSV | PDB |
| 5.0 | -0.2952 | 7.4537 | View | CSV | PDB |
| 5.5 | -0.3951 | 7.4537 | View | CSV | PDB |
| 6.0 | -0.4619 | 7.4537 | View | CSV | PDB |
| 6.5 | -0.4841 | 7.4537 | View | CSV | PDB |
| 7.0 | -0.4703 | 7.4537 | View | CSV | PDB |
| 7.5 | -0.4364 | 7.4536 | View | CSV | PDB |
| 8.0 | -0.3913 | 7.4535 | View | CSV | PDB |
| 8.5 | -0.3362 | 7.4531 | View | CSV | PDB |
| 9.0 | -0.2694 | 7.4519 | 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