| Chain sequence(s) |
A: MDDRFNDVNTINKKQFTEEEFSRLINSMLKEYIEDNKKDKHPTQKTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKTSDTHTIKRTTPKPTTPKQINDGTSDKPKSIADIFLINKPKVPLWIVNPLYYMVEKFVQIMGYLLEDDDTLELNLPKYYYDKSIGGGGSEPRIQKEYYYNLHENNSQANHNKFHEMPEYDDQLPDFPHKQLEEEQNPFHKLSEVLNSGSVVPLWLVNPIYYVLELFPRAISYYFNGGGGSFDASNFKDFSSIASASSSWQNQSGSTMIIQVDSFGNVSGQYVNRAQGTGCQNSPYPLTGRVNGTFIAFSVGWNNSTENCNSATGWTGYAQVNGNNTEIVTSWNLAYEGGSGPAIEQGQDTFQYVPTTENKSLLKDTHHHHHH
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 (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:07:33)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/526c8975c722155/tmp/folded.pdb (00:07:33)
[INFO] Main: Simulation completed successfully. (00:15:34)
|
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 | -0.5127 | |
| 2 | D | A | -2.4155 | |
| 3 | D | A | -3.2535 | |
| 4 | R | A | -2.7085 | |
| 5 | F | A | -0.7180 | |
| 6 | N | A | -2.1232 | |
| 7 | D | A | -1.8364 | |
| 8 | V | A | 0.2656 | |
| 9 | N | A | -1.1536 | |
| 10 | T | A | -1.1906 | |
| 11 | I | A | -0.1384 | |
| 12 | N | A | -2.0126 | |
| 13 | K | A | -2.8422 | |
| 14 | K | A | -2.8152 | |
| 15 | Q | A | -2.2822 | |
| 16 | F | A | -1.2001 | |
| 17 | T | A | -1.7290 | |
| 18 | E | A | -2.4976 | |
| 19 | E | A | -2.4800 | |
| 20 | E | A | -1.2703 | |
| 21 | F | A | 0.1908 | |
| 22 | S | A | -0.7025 | |
| 23 | R | A | -1.3644 | |
| 24 | L | A | 0.9386 | |
| 25 | I | A | 1.4199 | |
| 26 | N | A | -0.4904 | |
| 27 | S | A | -0.2786 | |
| 28 | M | A | 0.2969 | |
| 29 | L | A | 0.0859 | |
| 30 | K | A | -2.0096 | |
| 31 | E | A | -2.6768 | |
| 32 | Y | A | -1.0058 | |
| 33 | I | A | -1.6179 | |
| 34 | E | A | -4.2981 | |
| 35 | D | A | -4.8310 | |
| 36 | N | A | -4.6364 | |
| 37 | K | A | -5.3131 | |
| 38 | K | A | -5.4559 | |
| 39 | D | A | -5.3137 | |
| 40 | K | A | -4.6470 | |
| 41 | H | A | -3.2401 | |
| 42 | P | A | -1.9645 | |
| 43 | T | A | -1.7369 | |
| 44 | Q | A | -2.2792 | |
| 45 | K | A | -2.4305 | |
| 46 | T | A | -1.5484 | |
| 47 | T | A | -1.2855 | |
| 48 | P | A | -1.4393 | |
| 49 | K | A | -2.0019 | |
| 50 | P | A | -1.2366 | |
| 51 | T | A | -0.9945 | |
| 52 | T | A | -1.0479 | |
| 53 | P | A | -1.2465 | |
| 54 | K | A | -2.0542 | |
| 55 | Q | A | -1.6609 | |
| 56 | I | A | -0.1883 | |
| 57 | N | A | -1.7843 | |
| 58 | D | A | -2.3094 | |
| 59 | G | A | -1.7030 | |
| 60 | T | A | -1.6132 | |
| 61 | S | A | -1.8824 | |
| 62 | D | A | -2.8351 | |
| 63 | K | A | -2.9297 | |
| 64 | T | A | -2.0046 | |
| 65 | S | A | -1.8986 | |
| 66 | D | A | -2.4342 | |
| 67 | T | A | -1.2827 | |
| 68 | H | A | -1.2558 | |
| 69 | T | A | -0.5164 | |
| 70 | I | A | 0.3258 | |
| 71 | K | A | -1.7947 | |
| 72 | R | A | -2.2097 | |
| 73 | T | A | -1.5131 | |
| 74 | T | A | -1.3887 | |
| 75 | P | A | -1.4316 | |
| 76 | K | A | -2.0018 | |
| 77 | P | A | -1.2414 | |
| 78 | T | A | -0.9654 | |
| 79 | T | A | -1.0670 | |
| 80 | P | A | -1.2361 | |
| 81 | K | A | -2.0543 | |
| 82 | Q | A | -1.6830 | |
| 83 | I | A | -0.2083 | |
| 84 | N | A | -1.8253 | |
| 85 | D | A | -2.3141 | |
| 86 | G | A | -1.7366 | |
| 87 | T | A | -1.6435 | |
| 88 | S | A | -1.8573 | |
| 89 | D | A | -2.8434 | |
| 90 | K | A | -2.9296 | |
| 91 | T | A | -2.0559 | |
| 92 | S | A | -1.9079 | |
| 93 | D | A | -2.4244 | |
| 94 | T | A | -1.2632 | |
| 95 | H | A | -1.2305 | |
| 96 | T | A | -0.5287 | |
| 97 | I | A | 0.3409 | |
| 98 | K | A | -1.7955 | |
| 99 | R | A | -2.2320 | |
| 100 | T | A | -1.5001 | |
| 101 | T | A | -1.4025 | |
| 102 | P | A | -1.4552 | |
| 103 | K | A | -2.0043 | |
| 104 | P | A | -1.2465 | |
| 105 | T | A | -1.0128 | |
| 106 | T | A | -1.1182 | |
| 107 | P | A | -1.2605 | |
| 108 | K | A | -2.0673 | |
| 109 | Q | A | -1.7499 | |
| 110 | I | A | -0.2612 | |
| 111 | N | A | -1.8673 | |
| 112 | D | A | -2.3177 | |
| 113 | G | A | -1.7650 | |
| 114 | T | A | -1.9288 | |
| 115 | S | A | -2.0046 | |
| 116 | D | A | -3.1473 | |
| 117 | K | A | -3.2451 | |
| 118 | P | A | -2.1880 | |
| 119 | K | A | -2.2485 | |
| 120 | S | A | -0.2175 | |
| 121 | I | A | 2.0597 | |
| 122 | A | A | 1.7565 | |
| 123 | D | A | 0.9086 | |
| 124 | I | A | 1.9680 | |
| 125 | F | A | 2.9661 | |
| 126 | L | A | 2.6518 | |
| 127 | I | A | 2.1796 | |
| 128 | N | A | -0.3396 | |
| 129 | K | A | -1.1739 | |
| 130 | P | A | -0.8396 | |
| 131 | K | A | -1.5265 | |
| 132 | V | A | 1.3286 | |
| 133 | P | A | 1.5275 | |
| 134 | L | A | 2.6845 | |
| 135 | W | A | 3.3546 | |
| 136 | I | A | 3.8886 | |
| 137 | V | A | 3.3031 | |
| 138 | N | A | 2.0470 | |
| 139 | P | A | 2.5822 | |
| 140 | L | A | 3.0990 | |
| 141 | Y | A | 2.9964 | |
| 142 | Y | A | 2.8238 | |
| 143 | M | A | 2.5356 | |
| 144 | V | A | 2.9298 | |
| 145 | E | A | 1.1059 | |
| 146 | K | A | 0.8199 | |
| 147 | F | A | 1.9763 | |
| 148 | V | A | 1.9688 | |
| 149 | Q | A | 1.1463 | |
| 150 | I | A | 2.3645 | |
| 151 | M | A | 2.0162 | |
| 152 | G | A | 1.3506 | |
| 153 | Y | A | 1.9751 | |
| 154 | L | A | 1.7450 | |
| 155 | L | A | 0.8235 | |
| 156 | E | A | -1.5774 | |
| 157 | D | A | -2.6934 | |
| 158 | D | A | -3.3609 | |
| 159 | D | A | -2.9340 | |
| 160 | T | A | -1.1874 | |
| 161 | L | A | -0.0309 | |
| 162 | E | A | -0.7618 | |
| 163 | L | A | 0.7144 | |
| 164 | N | A | -0.5578 | |
| 165 | L | A | 0.4976 | |
| 166 | P | A | 0.3289 | |
| 167 | K | A | -0.5664 | |
| 168 | Y | A | 0.9558 | |
| 169 | Y | A | 1.4413 | |
| 170 | Y | A | 0.5497 | |
| 171 | D | A | -1.1672 | |
| 172 | K | A | -1.5310 | |
| 173 | S | A | -0.6316 | |
| 174 | I | A | 0.5963 | |
| 175 | G | A | -0.2584 | |
| 176 | G | A | -0.7020 | |
| 177 | G | A | -1.0778 | |
| 178 | G | A | -1.4877 | |
| 179 | S | A | -1.8130 | |
| 180 | E | A | -2.5137 | |
| 181 | P | A | -1.7450 | |
| 182 | R | A | -1.9781 | |
| 183 | I | A | 0.3297 | |
| 184 | Q | A | -0.4261 | |
| 185 | K | A | -0.5486 | |
| 186 | E | A | -0.3457 | |
| 187 | Y | A | 1.2032 | |
| 188 | Y | A | 1.4890 | |
| 189 | Y | A | 0.4628 | |
| 190 | N | A | -1.1098 | |
| 191 | L | A | -0.5695 | |
| 192 | H | A | -1.8874 | |
| 193 | E | A | -3.2888 | |
| 194 | N | A | -3.3609 | |
| 195 | N | A | -3.3797 | |
| 196 | S | A | -2.8207 | |
| 197 | Q | A | -3.0201 | |
| 198 | A | A | -2.4436 | |
| 199 | N | A | -2.7109 | |
| 200 | H | A | -2.5292 | |
| 201 | N | A | -2.6504 | |
| 202 | K | A | -2.2320 | |
| 203 | F | A | -0.3013 | |
| 204 | H | A | -1.3128 | |
| 205 | E | A | -1.7817 | |
| 206 | M | A | -0.2249 | |
| 207 | P | A | -1.0463 | |
| 208 | E | A | -1.9163 | |
| 209 | Y | A | -0.9765 | |
| 210 | D | A | -2.5499 | |
| 211 | D | A | -2.9142 | |
| 212 | Q | A | -1.9620 | |
| 213 | L | A | -0.1568 | |
| 214 | P | A | -0.4707 | |
| 215 | D | A | -1.1260 | |
| 216 | F | A | 0.4879 | |
| 217 | P | A | -0.8337 | |
| 218 | H | A | -2.1885 | |
| 219 | K | A | -3.2772 | |
| 220 | Q | A | -3.0995 | |
| 221 | L | A | -2.3837 | |
| 222 | E | A | -4.2418 | |
| 223 | E | A | -4.6533 | |
| 224 | E | A | -3.8922 | |
| 225 | Q | A | -3.1737 | |
| 226 | N | A | -2.9905 | |
| 227 | P | A | -1.3543 | |
| 228 | F | A | 0.2732 | |
| 229 | H | A | -1.3009 | |
| 230 | K | A | -1.2795 | |
| 231 | L | A | 0.5178 | |
| 232 | S | A | -0.3589 | |
| 233 | E | A | -1.5322 | |
| 234 | V | A | 0.5189 | |
| 235 | L | A | 0.8597 | |
| 236 | N | A | -1.1054 | |
| 237 | S | A | -0.3539 | |
| 238 | G | A | -0.2071 | |
| 239 | S | A | 0.7157 | |
| 240 | V | A | 2.3680 | |
| 241 | V | A | 2.4278 | |
| 242 | P | A | 1.8795 | |
| 243 | L | A | 2.9739 | |
| 244 | W | A | 2.5266 | |
| 245 | L | A | 2.2947 | |
| 246 | V | A | 3.0015 | |
| 247 | N | A | 2.1296 | |
| 248 | P | A | 2.2104 | |
| 249 | I | A | 3.2427 | |
| 250 | Y | A | 2.9504 | |
| 251 | Y | A | 2.8414 | |
| 252 | V | A | 3.0648 | |
| 253 | L | A | 2.3599 | |
| 254 | E | A | 0.4813 | |
| 255 | L | A | 1.4572 | |
| 256 | F | A | 1.4593 | |
| 257 | P | A | 0.4201 | |
| 258 | R | A | -0.0034 | |
| 259 | A | A | 0.6956 | |
| 260 | I | A | 0.9087 | |
| 261 | S | A | 0.1133 | |
| 262 | Y | A | 0.4517 | |
| 263 | Y | A | 1.2884 | |
| 264 | F | A | 0.5161 | |
| 265 | N | A | -1.2401 | |
| 266 | G | A | -0.6010 | |
| 267 | G | A | -0.8682 | |
| 268 | G | A | -1.0527 | |
| 269 | G | A | -1.1998 | |
| 270 | S | A | -1.0962 | |
| 271 | F | A | -0.9898 | |
| 272 | D | A | -2.1532 | |
| 273 | A | A | -1.8072 | |
| 274 | S | A | -2.0899 | |
| 275 | N | A | -2.3890 | |
| 276 | F | A | 0.0000 | |
| 277 | K | A | -2.2614 | |
| 278 | D | A | -1.4119 | |
| 279 | F | A | -0.5094 | |
| 280 | S | A | -0.7011 | |
| 281 | S | A | -1.0047 | |
| 282 | I | A | 0.0000 | |
| 283 | A | A | -0.3070 | |
| 284 | S | A | -0.3241 | |
| 285 | A | A | -0.4958 | |
| 286 | S | A | -0.2185 | |
| 287 | S | A | 0.0000 | |
| 288 | S | A | 0.0993 | |
| 289 | W | A | 0.0000 | |
| 290 | Q | A | -0.7598 | |
| 291 | N | A | 0.0000 | |
| 292 | Q | A | -1.7035 | |
| 293 | S | A | -1.2465 | |
| 294 | G | A | -1.0571 | |
| 295 | S | A | 0.0000 | |
| 296 | T | A | -0.5144 | |
| 297 | M | A | 0.0000 | |
| 298 | I | A | 0.3029 | |
| 299 | I | A | 0.0000 | |
| 300 | Q | A | -0.6569 | |
| 301 | V | A | 0.0000 | |
| 302 | D | A | -0.5600 | |
| 303 | S | A | 0.2863 | |
| 304 | F | A | 1.1122 | |
| 305 | G | A | 0.0000 | |
| 306 | N | A | -0.9794 | |
| 307 | V | A | 0.0000 | |
| 308 | S | A | -0.8492 | |
| 309 | G | A | -0.3352 | |
| 310 | Q | A | -0.3221 | |
| 311 | Y | A | 0.0000 | |
| 312 | V | A | -0.8321 | |
| 313 | N | A | 0.0000 | |
| 314 | R | A | -2.2023 | |
| 315 | A | A | -1.7284 | |
| 316 | Q | A | -1.8840 | |
| 317 | G | A | -1.3794 | |
| 318 | T | A | -1.1328 | |
| 319 | G | A | -1.5343 | |
| 320 | C | A | 0.0000 | |
| 321 | Q | A | -2.5468 | |
| 322 | N | A | -2.1058 | |
| 323 | S | A | 0.0000 | |
| 324 | P | A | -0.7170 | |
| 325 | Y | A | 0.0000 | |
| 326 | P | A | -0.7077 | |
| 327 | L | A | 0.0000 | |
| 328 | T | A | -0.8279 | |
| 329 | G | A | -1.2017 | |
| 330 | R | A | -1.9248 | |
| 331 | V | A | 0.0000 | |
| 332 | N | A | -1.0149 | |
| 333 | G | A | -0.5820 | |
| 334 | T | A | 0.0083 | |
| 335 | F | A | 1.0645 | |
| 336 | I | A | 0.0000 | |
| 337 | A | A | -0.4116 | |
| 338 | F | A | 0.0000 | |
| 339 | S | A | -0.6436 | |
| 340 | V | A | 0.0000 | |
| 341 | G | A | -1.1426 | |
| 342 | W | A | 0.0000 | |
| 343 | N | A | -2.6205 | |
| 344 | N | A | -1.6833 | |
| 345 | S | A | -0.9189 | |
| 346 | T | A | -1.4382 | |
| 347 | E | A | -2.3925 | |
| 348 | N | A | -2.7528 | |
| 349 | C | A | -1.8845 | |
| 350 | N | A | -2.2879 | |
| 351 | S | A | -1.3320 | |
| 352 | A | A | -0.5758 | |
| 353 | T | A | 0.0000 | |
| 354 | G | A | -0.6407 | |
| 355 | W | A | 0.0000 | |
| 356 | T | A | -0.0779 | |
| 357 | G | A | 0.0000 | |
| 358 | Y | A | 1.1552 | |
| 359 | A | A | 0.0000 | |
| 360 | Q | A | -0.5231 | |
| 361 | V | A | -1.1297 | |
| 362 | N | A | -1.7287 | |
| 363 | G | A | -1.6713 | |
| 364 | N | A | -2.2295 | |
| 365 | N | A | -1.6960 | |
| 366 | T | A | 0.0000 | |
| 367 | E | A | 0.0000 | |
| 368 | I | A | 0.0000 | |
| 369 | V | A | 0.2907 | |
| 370 | T | A | 0.0000 | |
| 371 | S | A | -0.9518 | |
| 372 | W | A | -1.2924 | |
| 373 | N | A | -1.2442 | |
| 374 | L | A | 0.0000 | |
| 375 | A | A | -0.2366 | |
| 376 | Y | A | -0.6788 | |
| 377 | E | A | -1.9155 | |
| 378 | G | A | -1.0615 | |
| 379 | G | A | -1.0730 | |
| 380 | S | A | -0.8852 | |
| 381 | G | A | -1.0311 | |
| 382 | P | A | -0.7993 | |
| 383 | A | A | -0.0194 | |
| 384 | I | A | 0.8671 | |
| 385 | E | A | -0.7012 | |
| 386 | Q | A | -1.7749 | |
| 387 | G | A | -1.7459 | |
| 388 | Q | A | -1.8213 | |
| 389 | D | A | -1.1658 | |
| 390 | T | A | -0.6950 | |
| 391 | F | A | 0.0000 | |
| 392 | Q | A | -0.6837 | |
| 393 | Y | A | 0.0000 | |
| 394 | V | A | 0.4349 | |
| 395 | P | A | -0.4009 | |
| 396 | T | A | -0.8553 | |
| 397 | T | A | -1.6033 | |
| 398 | E | A | -3.1062 | |
| 399 | N | A | -2.3407 | |
| 400 | K | A | -2.4945 | |
| 401 | S | A | -0.9453 | |
| 402 | L | A | 0.8268 | |
| 403 | L | A | 0.5928 | |
| 404 | K | A | -1.7953 | |
| 405 | D | A | -2.5466 | |
| 406 | T | A | -2.1065 | |
| 407 | H | A | -2.7026 | |
| 408 | H | A | -2.6726 | |
| 409 | H | A | -2.6300 | |
| 410 | H | A | -2.6619 | |
| 411 | H | A | -2.3687 | |
| 412 | H | A | -1.8765 |
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 | -0.2314 | 6.6146 | View | CSV | PDB |
| 4.5 | -0.3331 | 6.6023 | View | CSV | PDB |
| 5.0 | -0.4519 | 6.5823 | View | CSV | PDB |
| 5.5 | -0.5602 | 6.5576 | View | CSV | PDB |
| 6.0 | -0.6319 | 6.5323 | View | CSV | PDB |
| 6.5 | -0.6577 | 6.5103 | View | CSV | PDB |
| 7.0 | -0.647 | 6.4952 | View | CSV | PDB |
| 7.5 | -0.6153 | 6.4876 | View | CSV | PDB |
| 8.0 | -0.5708 | 6.4845 | View | CSV | PDB |
| 8.5 | -0.5146 | 6.4832 | View | CSV | PDB |
| 9.0 | -0.4449 | 6.4818 | 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