| Chain sequence(s) |
A: MFELVDNIAQTAVIKVIGVGGGGGNAVNHMAKNNVEGVEFICANTDAQALKNIAARTVLQLGPGVTKGLGAGANPEVGRQAALEDRERISEVLEGADMVFITTGMGGGTGTGAAPIIAEVAKEMGILTVAVVTRPFPFEGRKRMQIADEGIRALAESVDSLITIPNEKLLTILGKDASLLAAFAKADDVLAGAVRGISDIIKRPGMINVDFADVKTVMSEMGMAMMGTGCASGPNRAREATEAAIRNPLLEDVNLQGARGILVNITAGPDLSLGEYSDVGNIIEQFASEHATVKVGTVIDADMRDELHVTVVATGLGARLEKPVKVVDNTVQGSAAQAAAPAQREQQSVNYRDLDRPTVMRNQSHGSAATAAKLNPQDDLDYLDIPAFLRRQADLEHHHHHH
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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:08:14)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/ca14cde7ec7e394/tmp/folded.pdb (00:08:14)
[INFO] Main: Simulation completed successfully. (00:15:30)
|
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 | 1.6925 | |
| 2 | F | A | 2.2985 | |
| 3 | E | A | 0.5030 | |
| 4 | L | A | 1.4776 | |
| 5 | V | A | 1.2723 | |
| 6 | D | A | -0.6087 | |
| 7 | N | A | -0.5268 | |
| 8 | I | A | 0.6726 | |
| 9 | A | A | -0.2696 | |
| 10 | Q | A | -0.6709 | |
| 11 | T | A | -0.4378 | |
| 12 | A | A | 0.0000 | |
| 13 | V | A | -0.1076 | |
| 14 | I | A | 0.0000 | |
| 15 | K | A | -0.4869 | |
| 16 | V | A | 0.0000 | |
| 17 | I | A | 0.0000 | |
| 18 | G | A | 0.0000 | |
| 19 | V | A | 0.0000 | |
| 20 | G | A | 0.0000 | |
| 21 | G | A | -0.9592 | |
| 22 | G | A | -0.7402 | |
| 23 | G | A | 0.0000 | |
| 24 | G | A | 0.0000 | |
| 25 | N | A | -1.5300 | |
| 26 | A | A | 0.0000 | |
| 27 | V | A | 0.0000 | |
| 28 | N | A | -1.3729 | |
| 29 | H | A | -2.0585 | |
| 30 | M | A | 0.0000 | |
| 31 | A | A | -2.3269 | |
| 32 | K | A | -2.8334 | |
| 33 | N | A | -3.2870 | |
| 34 | N | A | -3.0765 | |
| 35 | V | A | 0.0000 | |
| 36 | E | A | -2.6933 | |
| 37 | G | A | -1.2799 | |
| 38 | V | A | -0.7676 | |
| 39 | E | A | -0.8473 | |
| 40 | F | A | 0.0000 | |
| 41 | I | A | 0.0000 | |
| 42 | C | A | 0.0000 | |
| 43 | A | A | 0.0000 | |
| 44 | N | A | 0.0000 | |
| 45 | T | A | 0.0000 | |
| 46 | D | A | -1.0961 | |
| 47 | A | A | -1.2884 | |
| 48 | Q | A | -1.9001 | |
| 49 | A | A | -1.6857 | |
| 50 | L | A | 0.0000 | |
| 51 | K | A | -2.5372 | |
| 52 | N | A | -2.3224 | |
| 53 | I | A | -1.3183 | |
| 54 | A | A | -1.1504 | |
| 55 | A | A | -1.1874 | |
| 56 | R | A | -1.6307 | |
| 57 | T | A | -0.4025 | |
| 58 | V | A | 0.3574 | |
| 59 | L | A | 0.0000 | |
| 60 | Q | A | -0.4571 | |
| 61 | L | A | 0.0000 | |
| 62 | G | A | 0.0000 | |
| 63 | P | A | -0.7386 | |
| 64 | G | A | -0.7869 | |
| 65 | V | A | 0.2614 | |
| 66 | T | A | 0.0000 | |
| 67 | K | A | -1.2474 | |
| 68 | G | A | -0.5629 | |
| 69 | L | A | 0.6027 | |
| 70 | G | A | -0.1857 | |
| 71 | A | A | 0.0000 | |
| 72 | G | A | -0.5903 | |
| 73 | A | A | -0.8130 | |
| 74 | N | A | -1.3075 | |
| 75 | P | A | -1.4153 | |
| 76 | E | A | -1.6334 | |
| 77 | V | A | -0.6970 | |
| 78 | G | A | 0.0000 | |
| 79 | R | A | -1.6690 | |
| 80 | Q | A | -1.2708 | |
| 81 | A | A | 0.0000 | |
| 82 | A | A | 0.0000 | |
| 83 | L | A | -0.7822 | |
| 84 | E | A | -1.5488 | |
| 85 | D | A | 0.0000 | |
| 86 | R | A | -2.0746 | |
| 87 | E | A | -2.9573 | |
| 88 | R | A | -2.7418 | |
| 89 | I | A | 0.0000 | |
| 90 | S | A | -2.6049 | |
| 91 | E | A | -3.2530 | |
| 92 | V | A | -1.6624 | |
| 93 | L | A | 0.0000 | |
| 94 | E | A | -2.7101 | |
| 95 | G | A | -1.6083 | |
| 96 | A | A | -1.0241 | |
| 97 | D | A | -1.2454 | |
| 98 | M | A | 0.0000 | |
| 99 | V | A | 0.0000 | |
| 100 | F | A | 0.0000 | |
| 101 | I | A | 0.0000 | |
| 102 | T | A | 0.0000 | |
| 103 | T | A | 0.0000 | |
| 104 | G | A | -0.5604 | |
| 105 | M | A | 0.0000 | |
| 106 | G | A | 0.0000 | |
| 107 | G | A | -0.6112 | |
| 108 | G | A | 0.0000 | |
| 109 | T | A | 0.0000 | |
| 110 | G | A | 0.0000 | |
| 111 | T | A | 0.0000 | |
| 112 | G | A | 0.0000 | |
| 113 | A | A | 0.0000 | |
| 114 | A | A | 0.0000 | |
| 115 | P | A | 0.0000 | |
| 116 | I | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | A | A | 0.0000 | |
| 119 | E | A | -2.2113 | |
| 120 | V | A | 0.0000 | |
| 121 | A | A | 0.0000 | |
| 122 | K | A | -2.6252 | |
| 123 | E | A | -2.7084 | |
| 124 | M | A | -1.8096 | |
| 125 | G | A | -1.6238 | |
| 126 | I | A | 0.0000 | |
| 127 | L | A | 0.0000 | |
| 128 | T | A | 0.0000 | |
| 129 | V | A | 0.0000 | |
| 130 | A | A | 0.0000 | |
| 131 | V | A | 0.0000 | |
| 132 | V | A | 0.0000 | |
| 133 | T | A | 0.0000 | |
| 134 | R | A | -1.1449 | |
| 135 | P | A | 0.0000 | |
| 136 | F | A | 0.0000 | |
| 137 | P | A | -0.4548 | |
| 138 | F | A | 0.6926 | |
| 139 | E | A | -0.9145 | |
| 140 | G | A | -1.7490 | |
| 141 | R | A | -3.1069 | |
| 142 | K | A | -3.3857 | |
| 143 | R | A | -2.5821 | |
| 144 | M | A | -2.3677 | |
| 145 | Q | A | -2.8498 | |
| 146 | I | A | -2.1399 | |
| 147 | A | A | 0.0000 | |
| 148 | D | A | -2.1491 | |
| 149 | E | A | -2.7940 | |
| 150 | G | A | 0.0000 | |
| 151 | I | A | 0.0000 | |
| 152 | R | A | -2.9378 | |
| 153 | A | A | -1.9256 | |
| 154 | L | A | 0.0000 | |
| 155 | A | A | -1.3705 | |
| 156 | E | A | -2.3028 | |
| 157 | S | A | -1.9584 | |
| 158 | V | A | 0.0000 | |
| 159 | D | A | -0.6451 | |
| 160 | S | A | 0.0000 | |
| 161 | L | A | 0.0000 | |
| 162 | I | A | 0.0000 | |
| 163 | T | A | 0.0000 | |
| 164 | I | A | 0.0000 | |
| 165 | P | A | -0.7664 | |
| 166 | N | A | 0.0000 | |
| 167 | E | A | -1.3034 | |
| 168 | K | A | -0.9173 | |
| 169 | L | A | 0.0000 | |
| 170 | L | A | -0.2855 | |
| 171 | T | A | 0.0368 | |
| 172 | I | A | 0.7502 | |
| 173 | L | A | 0.0149 | |
| 174 | G | A | -1.1439 | |
| 175 | K | A | -2.4846 | |
| 176 | D | A | -2.4749 | |
| 177 | A | A | -0.6520 | |
| 178 | S | A | 0.4980 | |
| 179 | L | A | 2.3100 | |
| 180 | L | A | 2.4456 | |
| 181 | A | A | 1.2081 | |
| 182 | A | A | 0.0000 | |
| 183 | F | A | 1.1594 | |
| 184 | A | A | 0.2012 | |
| 185 | K | A | -0.0947 | |
| 186 | A | A | 0.0000 | |
| 187 | D | A | 0.0000 | |
| 188 | D | A | -2.0347 | |
| 189 | V | A | -0.7971 | |
| 190 | L | A | 0.0000 | |
| 191 | A | A | 0.0000 | |
| 192 | G | A | -0.7772 | |
| 193 | A | A | 0.0000 | |
| 194 | V | A | 0.0000 | |
| 195 | R | A | -1.1414 | |
| 196 | G | A | 0.0000 | |
| 197 | I | A | 0.0000 | |
| 198 | S | A | 0.0000 | |
| 199 | D | A | 0.0000 | |
| 200 | I | A | 0.0000 | |
| 201 | I | A | -0.7438 | |
| 202 | K | A | -1.1629 | |
| 203 | R | A | -1.1219 | |
| 204 | P | A | -0.5742 | |
| 205 | G | A | -0.2637 | |
| 206 | M | A | 0.5243 | |
| 207 | I | A | 0.1057 | |
| 208 | N | A | -1.5464 | |
| 209 | V | A | 0.0000 | |
| 210 | D | A | -2.1908 | |
| 211 | F | A | -1.1996 | |
| 212 | A | A | -0.8796 | |
| 213 | D | A | -1.3370 | |
| 214 | V | A | 0.0000 | |
| 215 | K | A | -1.3813 | |
| 216 | T | A | -0.7234 | |
| 217 | V | A | 0.0000 | |
| 218 | M | A | 0.0000 | |
| 219 | S | A | -0.5029 | |
| 220 | E | A | -0.5896 | |
| 221 | M | A | -0.0079 | |
| 222 | G | A | -0.4595 | |
| 223 | M | A | 0.3298 | |
| 224 | A | A | 0.0000 | |
| 225 | M | A | 0.0856 | |
| 226 | M | A | 0.0000 | |
| 227 | G | A | 0.0000 | |
| 228 | T | A | -0.3550 | |
| 229 | G | A | -0.8320 | |
| 230 | C | A | -0.6252 | |
| 231 | A | A | -1.5461 | |
| 232 | S | A | -1.8734 | |
| 233 | G | A | -1.6566 | |
| 234 | P | A | -1.5677 | |
| 235 | N | A | -2.5826 | |
| 236 | R | A | 0.0000 | |
| 237 | A | A | 0.0000 | |
| 238 | R | A | -3.3839 | |
| 239 | E | A | -3.1635 | |
| 240 | A | A | 0.0000 | |
| 241 | T | A | 0.0000 | |
| 242 | E | A | -2.0496 | |
| 243 | A | A | -1.6105 | |
| 244 | A | A | 0.0000 | |
| 245 | I | A | -1.2030 | |
| 246 | R | A | -2.4142 | |
| 247 | N | A | -1.6116 | |
| 248 | P | A | -1.4849 | |
| 249 | L | A | 0.0000 | |
| 250 | L | A | 0.0000 | |
| 251 | E | A | -3.3268 | |
| 252 | D | A | -2.8455 | |
| 253 | V | A | -2.2271 | |
| 254 | N | A | -2.2650 | |
| 255 | L | A | 0.0000 | |
| 256 | Q | A | -2.5934 | |
| 257 | G | A | -1.8847 | |
| 258 | A | A | 0.0000 | |
| 259 | R | A | -2.3630 | |
| 260 | G | A | 0.0000 | |
| 261 | I | A | 0.0000 | |
| 262 | L | A | 0.0000 | |
| 263 | V | A | 0.0000 | |
| 264 | N | A | 0.0000 | |
| 265 | I | A | 0.0000 | |
| 266 | T | A | -0.2051 | |
| 267 | A | A | 0.0000 | |
| 268 | G | A | 0.0000 | |
| 269 | P | A | -1.1417 | |
| 270 | D | A | -1.2656 | |
| 271 | L | A | 0.0000 | |
| 272 | S | A | 0.3043 | |
| 273 | L | A | 1.1965 | |
| 274 | G | A | -0.0077 | |
| 275 | E | A | -0.8633 | |
| 276 | Y | A | -0.0531 | |
| 277 | S | A | -0.7499 | |
| 278 | D | A | -1.9953 | |
| 279 | V | A | 0.0000 | |
| 280 | G | A | -1.7854 | |
| 281 | N | A | -2.6134 | |
| 282 | I | A | 0.0000 | |
| 283 | I | A | 0.0000 | |
| 284 | E | A | -3.0667 | |
| 285 | Q | A | -2.3833 | |
| 286 | F | A | -1.1940 | |
| 287 | A | A | -2.2632 | |
| 288 | S | A | -2.6205 | |
| 289 | E | A | -3.0576 | |
| 290 | H | A | -2.4361 | |
| 291 | A | A | -2.2470 | |
| 292 | T | A | -1.2252 | |
| 293 | V | A | -0.8263 | |
| 294 | K | A | -0.5647 | |
| 295 | V | A | -0.0605 | |
| 296 | G | A | 0.0000 | |
| 297 | T | A | 0.0000 | |
| 298 | V | A | 0.0000 | |
| 299 | I | A | -0.0396 | |
| 300 | D | A | -1.1111 | |
| 301 | A | A | -1.2693 | |
| 302 | D | A | -2.2121 | |
| 303 | M | A | -2.3084 | |
| 304 | R | A | -3.3469 | |
| 305 | D | A | -2.8465 | |
| 306 | E | A | -2.2793 | |
| 307 | L | A | 0.0000 | |
| 308 | H | A | -0.6669 | |
| 309 | V | A | 0.0000 | |
| 310 | T | A | -0.1049 | |
| 311 | V | A | 0.0000 | |
| 312 | V | A | 0.0000 | |
| 313 | A | A | 0.0000 | |
| 314 | T | A | 0.0000 | |
| 315 | G | A | 0.0000 | |
| 316 | L | A | -0.9866 | |
| 317 | G | A | -0.9695 | |
| 318 | A | A | -1.1102 | |
| 319 | R | A | -2.0866 | |
| 320 | L | A | -1.1766 | |
| 321 | E | A | -2.1993 | |
| 322 | K | A | -2.2570 | |
| 323 | P | A | -0.6852 | |
| 324 | V | A | 0.7838 | |
| 325 | K | A | -0.0704 | |
| 326 | V | A | 1.5322 | |
| 327 | V | A | 1.1044 | |
| 328 | D | A | -1.0047 | |
| 329 | N | A | -0.8880 | |
| 330 | T | A | -0.6404 | |
| 331 | V | A | 0.1970 | |
| 332 | Q | A | -0.8425 | |
| 333 | G | A | -0.6024 | |
| 334 | S | A | -0.6451 | |
| 335 | A | A | -0.6561 | |
| 336 | A | A | -0.6136 | |
| 337 | Q | A | -1.1294 | |
| 338 | A | A | -0.4905 | |
| 339 | A | A | -0.2814 | |
| 340 | A | A | -0.2820 | |
| 341 | P | A | -0.7382 | |
| 342 | A | A | -1.2952 | |
| 343 | Q | A | -2.7277 | |
| 344 | R | A | -3.8103 | |
| 345 | E | A | -3.9628 | |
| 346 | Q | A | -3.1043 | |
| 347 | Q | A | -2.3135 | |
| 348 | S | A | -0.6461 | |
| 349 | V | A | 0.6857 | |
| 350 | N | A | -0.7880 | |
| 351 | Y | A | 0.0846 | |
| 352 | R | A | -2.1395 | |
| 353 | D | A | -2.6429 | |
| 354 | L | A | -0.9416 | |
| 355 | D | A | -2.8395 | |
| 356 | R | A | -2.5065 | |
| 357 | P | A | -0.7232 | |
| 358 | T | A | -0.0417 | |
| 359 | V | A | 1.2931 | |
| 360 | M | A | 0.4605 | |
| 361 | R | A | -1.8606 | |
| 362 | N | A | -2.3596 | |
| 363 | Q | A | -2.6005 | |
| 364 | S | A | -1.9258 | |
| 365 | H | A | -1.8430 | |
| 366 | G | A | -1.2258 | |
| 367 | S | A | -0.6904 | |
| 368 | A | A | -0.2643 | |
| 369 | A | A | -0.0409 | |
| 370 | T | A | -0.2027 | |
| 371 | A | A | -0.1688 | |
| 372 | A | A | -0.5234 | |
| 373 | K | A | -1.2941 | |
| 374 | L | A | -0.0731 | |
| 375 | N | A | -1.6410 | |
| 376 | P | A | -1.8758 | |
| 377 | Q | A | -2.6455 | |
| 378 | D | A | -3.2686 | |
| 379 | D | A | -2.4091 | |
| 380 | L | A | -0.3366 | |
| 381 | D | A | -0.7077 | |
| 382 | Y | A | 1.1680 | |
| 383 | L | A | 1.4526 | |
| 384 | D | A | -0.0522 | |
| 385 | I | A | 1.8223 | |
| 386 | P | A | 1.1330 | |
| 387 | A | A | 1.1423 | |
| 388 | F | A | 2.1134 | |
| 389 | L | A | 0.9447 | |
| 390 | R | A | -1.7473 | |
| 391 | R | A | -3.0127 | |
| 392 | Q | A | -2.5342 | |
| 393 | A | A | -1.9188 | |
| 394 | D | A | -2.2376 | |
| 395 | L | A | -0.8686 | |
| 396 | E | A | -2.4051 | |
| 397 | H | A | -2.5720 | |
| 398 | H | A | -2.6231 | |
| 399 | H | A | -2.9263 | |
| 400 | H | A | -2.6019 | |
| 401 | H | A | -2.3608 | |
| 402 | H | A | -1.9030 |
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 | -0.5233 | 5.2467 | View | CSV | PDB |
| 4.5 | -0.6031 | 5.1017 | View | CSV | PDB |
| 5.0 | -0.7029 | 4.9486 | View | CSV | PDB |
| 5.5 | -0.8057 | 4.8349 | View | CSV | PDB |
| 6.0 | -0.8945 | 4.7169 | View | CSV | PDB |
| 6.5 | -0.9581 | 4.5977 | View | CSV | PDB |
| 7.0 | -0.997 | 4.5259 | View | CSV | PDB |
| 7.5 | -1.0205 | 4.5259 | View | CSV | PDB |
| 8.0 | -1.0357 | 4.5259 | View | CSV | PDB |
| 8.5 | -1.0434 | 4.5259 | View | CSV | PDB |
| 9.0 | -1.0405 | 4.5259 | 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