| Chain sequence(s) |
A: MAGRSWLIDSNRIATKIMSASASSDPRQVVWKSNPSRHCPKCQHVIDNSDVVDDWPGLPRGVKFDPSDPEIIWHLLAKSGLSGLSSHPFIDEFIPTVNQDDGICYTHPKNLPGVKSDGTVSHFFHKAIKAYSTGTRKRRKIHDDDFGDVRWHKTGRTKPVVLDGVQRGCKKIMVLYGGKAVKTNWVMHQYHLGIEEDEKEGDYVVSKIFYQQPQQLVVKRGDKAEQEVSEDIFAAVTPTADPVTPKLATPEPRNAVRICSDSHIASDYVTPSDYVSAHEVSLAETSEVMCMEDEVQSIQPNHERPSSGPELEHGLENGAKEMLDDKEEQEKDRDNENQGEEDPTWFDSGSQFILNSQQLVEALSLCDDLLGSQDREENTNSGSLKDKQPCIADYAHLGPEDFKRDLEECQKIVLDPSNIELDTPPEFRLSQLEFGSQDSFLAWGTGKTD
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] (00:00:00)
[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 (00:06:11)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/6c965ea94e76e55/tmp/folded.pdb (00:06:11)
[INFO] Main: Simulation completed successfully. (00:08:10)
|
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 | 0.7076 | |
| 2 | A | A | -0.1412 | |
| 3 | G | A | -1.0303 | |
| 4 | R | A | -2.0392 | |
| 5 | S | A | -0.7617 | |
| 6 | W | A | 0.1602 | |
| 7 | L | A | 0.2043 | |
| 8 | I | A | 0.9325 | |
| 9 | D | A | 0.0000 | |
| 10 | S | A | -0.3109 | |
| 11 | N | A | -1.0962 | |
| 12 | R | A | 0.0000 | |
| 13 | I | A | 0.4713 | |
| 14 | A | A | 0.0000 | |
| 15 | T | A | -0.0368 | |
| 16 | K | A | 0.0000 | |
| 17 | I | A | 0.4707 | |
| 18 | M | A | 0.4341 | |
| 19 | S | A | 0.1962 | |
| 20 | A | A | -0.4347 | |
| 21 | S | A | -0.5362 | |
| 22 | A | A | -0.5801 | |
| 23 | S | A | -0.7595 | |
| 24 | S | A | -1.0079 | |
| 25 | D | A | -1.6212 | |
| 26 | P | A | -1.5065 | |
| 27 | R | A | -2.5982 | |
| 28 | Q | A | -1.7394 | |
| 29 | V | A | -0.3855 | |
| 30 | V | A | 0.9060 | |
| 31 | W | A | -0.3980 | |
| 32 | K | A | -1.4193 | |
| 33 | S | A | -1.0706 | |
| 34 | N | A | -2.0448 | |
| 35 | P | A | 0.0000 | |
| 36 | S | A | -1.4980 | |
| 37 | R | A | -2.4257 | |
| 38 | H | A | -2.2899 | |
| 39 | C | A | -1.5918 | |
| 40 | P | A | -1.7305 | |
| 41 | K | A | -2.0616 | |
| 42 | C | A | -1.0358 | |
| 43 | Q | A | -2.0078 | |
| 44 | H | A | -1.6092 | |
| 45 | V | A | -0.5548 | |
| 46 | I | A | -0.5497 | |
| 47 | D | A | -1.9996 | |
| 48 | N | A | 0.0000 | |
| 49 | S | A | -1.6912 | |
| 50 | D | A | -2.5695 | |
| 51 | V | A | -2.0480 | |
| 52 | V | A | -1.6879 | |
| 53 | D | A | -3.0657 | |
| 54 | D | A | -2.9459 | |
| 55 | W | A | -1.0964 | |
| 56 | P | A | -1.0330 | |
| 57 | G | A | -1.1670 | |
| 58 | L | A | -0.1424 | |
| 59 | P | A | -0.9663 | |
| 60 | R | A | -1.9845 | |
| 61 | G | A | -1.0798 | |
| 62 | V | A | -0.3203 | |
| 63 | K | A | -0.5697 | |
| 64 | F | A | -0.5164 | |
| 65 | D | A | -1.8371 | |
| 66 | P | A | -1.3014 | |
| 67 | S | A | -1.0489 | |
| 68 | D | A | -0.7559 | |
| 69 | P | A | -0.8073 | |
| 70 | E | A | -1.0835 | |
| 71 | I | A | 0.0000 | |
| 72 | I | A | 0.0000 | |
| 73 | W | A | -0.3074 | |
| 74 | H | A | -0.5979 | |
| 75 | L | A | 0.0000 | |
| 76 | L | A | 0.0000 | |
| 77 | A | A | 0.0000 | |
| 78 | K | A | -0.4854 | |
| 79 | S | A | -0.0690 | |
| 80 | G | A | -0.2070 | |
| 81 | L | A | 0.6635 | |
| 82 | S | A | 0.1249 | |
| 83 | G | A | -0.2107 | |
| 84 | L | A | 0.0836 | |
| 85 | S | A | -0.4129 | |
| 86 | S | A | -0.7883 | |
| 87 | H | A | -0.8474 | |
| 88 | P | A | -0.7714 | |
| 89 | F | A | -0.5702 | |
| 90 | I | A | 0.0000 | |
| 91 | D | A | -2.3008 | |
| 92 | E | A | -1.9120 | |
| 93 | F | A | -0.9825 | |
| 94 | I | A | 0.0000 | |
| 95 | P | A | -1.2088 | |
| 96 | T | A | -1.0007 | |
| 97 | V | A | -0.9876 | |
| 98 | N | A | -2.3225 | |
| 99 | Q | A | -2.5872 | |
| 100 | D | A | -3.2021 | |
| 101 | D | A | -3.1873 | |
| 102 | G | A | 0.0000 | |
| 103 | I | A | 0.0000 | |
| 104 | C | A | 0.0000 | |
| 105 | Y | A | -1.3240 | |
| 106 | T | A | -1.1308 | |
| 107 | H | A | 0.0000 | |
| 108 | P | A | 0.0000 | |
| 109 | K | A | -2.3564 | |
| 110 | N | A | -2.2239 | |
| 111 | L | A | 0.0000 | |
| 112 | P | A | -1.1698 | |
| 113 | G | A | -1.2430 | |
| 114 | V | A | 0.0000 | |
| 115 | K | A | -2.1739 | |
| 116 | S | A | -1.6512 | |
| 117 | D | A | -1.6453 | |
| 118 | G | A | -1.3276 | |
| 119 | T | A | -0.7816 | |
| 120 | V | A | -0.4337 | |
| 121 | S | A | -0.3320 | |
| 122 | H | A | 0.0000 | |
| 123 | F | A | 0.0000 | |
| 124 | F | A | 0.0000 | |
| 125 | H | A | 0.0000 | |
| 126 | K | A | -2.2802 | |
| 127 | A | A | 0.0000 | |
| 128 | I | A | -1.6805 | |
| 129 | K | A | -1.8482 | |
| 130 | A | A | -1.1555 | |
| 131 | Y | A | 0.3362 | |
| 132 | S | A | -0.0978 | |
| 133 | T | A | -0.3106 | |
| 134 | G | A | -0.9034 | |
| 135 | T | A | -1.7162 | |
| 136 | R | A | -2.3789 | |
| 137 | K | A | -2.1510 | |
| 138 | R | A | -2.9745 | |
| 139 | R | A | -2.8861 | |
| 140 | K | A | -2.8028 | |
| 141 | I | A | 0.0000 | |
| 142 | H | A | -2.5097 | |
| 143 | D | A | -2.4763 | |
| 144 | D | A | -3.0897 | |
| 145 | D | A | -2.6733 | |
| 146 | F | A | -1.2686 | |
| 147 | G | A | -2.5393 | |
| 148 | D | A | -3.4206 | |
| 149 | V | A | 0.0000 | |
| 150 | R | A | -3.2764 | |
| 151 | W | A | 0.0000 | |
| 152 | H | A | -1.9791 | |
| 153 | K | A | -2.1206 | |
| 154 | T | A | -1.3744 | |
| 155 | G | A | -1.7789 | |
| 156 | R | A | -2.6828 | |
| 157 | T | A | -2.3128 | |
| 158 | K | A | -1.6232 | |
| 159 | P | A | -0.8536 | |
| 160 | V | A | 0.0000 | |
| 161 | V | A | 0.1365 | |
| 162 | L | A | -0.6584 | |
| 163 | D | A | -1.6107 | |
| 164 | G | A | -0.7981 | |
| 165 | V | A | 0.2307 | |
| 166 | Q | A | 0.0294 | |
| 167 | R | A | -0.6072 | |
| 168 | G | A | 0.0000 | |
| 169 | C | A | 0.0000 | |
| 170 | K | A | -0.9365 | |
| 171 | K | A | 0.0000 | |
| 172 | I | A | -0.5445 | |
| 173 | M | A | 0.0000 | |
| 174 | V | A | -0.9086 | |
| 175 | L | A | 0.0000 | |
| 176 | Y | A | -1.3169 | |
| 177 | G | A | -1.3672 | |
| 178 | G | A | -1.6508 | |
| 179 | K | A | -1.7958 | |
| 180 | A | A | -0.9114 | |
| 181 | V | A | 0.3062 | |
| 182 | K | A | -1.3305 | |
| 183 | T | A | -0.6053 | |
| 184 | N | A | -1.0552 | |
| 185 | W | A | 0.0000 | |
| 186 | V | A | 0.0000 | |
| 187 | M | A | 0.0000 | |
| 188 | H | A | -0.1624 | |
| 189 | Q | A | 0.0000 | |
| 190 | Y | A | 0.0000 | |
| 191 | H | A | 0.0000 | |
| 192 | L | A | -0.5878 | |
| 193 | G | A | -0.8151 | |
| 194 | I | A | 0.3102 | |
| 195 | E | A | -2.4078 | |
| 196 | E | A | -3.2579 | |
| 197 | D | A | -2.9637 | |
| 198 | E | A | -2.5090 | |
| 199 | K | A | -3.2747 | |
| 200 | E | A | -2.5766 | |
| 201 | G | A | -1.6116 | |
| 202 | D | A | -1.4500 | |
| 203 | Y | A | -0.7810 | |
| 204 | V | A | 0.0000 | |
| 205 | V | A | 0.0000 | |
| 206 | S | A | 0.0000 | |
| 207 | K | A | -0.2522 | |
| 208 | I | A | 0.0000 | |
| 209 | F | A | -0.4579 | |
| 210 | Y | A | -1.1750 | |
| 211 | Q | A | -1.9368 | |
| 212 | Q | A | -2.5245 | |
| 213 | P | A | -1.8291 | |
| 214 | Q | A | -1.6477 | |
| 215 | Q | A | -0.4488 | |
| 216 | L | A | 1.6205 | |
| 217 | V | A | 1.7672 | |
| 218 | V | A | 1.0927 | |
| 219 | K | A | -1.4897 | |
| 220 | R | A | -2.9387 | |
| 221 | G | A | -2.9939 | |
| 222 | D | A | -3.8528 | |
| 223 | K | A | -3.5752 | |
| 224 | A | A | -2.6813 | |
| 225 | E | A | -3.4508 | |
| 226 | Q | A | -2.7829 | |
| 227 | E | A | -2.2198 | |
| 228 | V | A | -0.1292 | |
| 229 | S | A | -1.0763 | |
| 230 | E | A | -1.9282 | |
| 231 | D | A | -1.0906 | |
| 232 | I | A | 1.6920 | |
| 233 | F | A | 2.6148 | |
| 234 | A | A | 1.8687 | |
| 235 | A | A | 1.8114 | |
| 236 | V | A | 1.9689 | |
| 237 | T | A | 0.6741 | |
| 238 | P | A | -0.0660 | |
| 239 | T | A | -0.4193 | |
| 240 | A | A | -0.7315 | |
| 241 | D | A | -1.4530 | |
| 242 | P | A | -0.3064 | |
| 243 | V | A | 0.8602 | |
| 244 | T | A | 0.1380 | |
| 245 | P | A | -0.2698 | |
| 246 | K | A | -0.8637 | |
| 247 | L | A | 0.6207 | |
| 248 | A | A | 0.0043 | |
| 249 | T | A | -0.4413 | |
| 250 | P | A | -1.2552 | |
| 251 | E | A | -2.7330 | |
| 252 | P | A | -2.3972 | |
| 253 | R | A | -2.8851 | |
| 254 | N | A | -2.1333 | |
| 255 | A | A | -0.3811 | |
| 256 | V | A | 0.8177 | |
| 257 | R | A | 0.0847 | |
| 258 | I | A | 1.5343 | |
| 259 | C | A | 0.8064 | |
| 260 | S | A | -0.5791 | |
| 261 | D | A | -1.6094 | |
| 262 | S | A | -1.0068 | |
| 263 | H | A | -0.6008 | |
| 264 | I | A | 1.0586 | |
| 265 | A | A | 0.3529 | |
| 266 | S | A | -0.1904 | |
| 267 | D | A | -0.5903 | |
| 268 | Y | A | 1.2104 | |
| 269 | V | A | 1.8491 | |
| 270 | T | A | 0.7295 | |
| 271 | P | A | -0.1366 | |
| 272 | S | A | -0.4851 | |
| 273 | D | A | -0.9013 | |
| 274 | Y | A | 1.1646 | |
| 275 | V | A | 1.7325 | |
| 276 | S | A | 0.3337 | |
| 277 | A | A | -0.1705 | |
| 278 | H | A | -1.2536 | |
| 279 | E | A | -1.3256 | |
| 280 | V | A | 0.9150 | |
| 281 | S | A | 0.6076 | |
| 282 | L | A | 1.1848 | |
| 283 | A | A | 0.0578 | |
| 284 | E | A | -1.7504 | |
| 285 | T | A | -1.0270 | |
| 286 | S | A | -0.9837 | |
| 287 | E | A | -0.9139 | |
| 288 | V | A | 1.6604 | |
| 289 | M | A | 1.7791 | |
| 290 | C | A | 1.2966 | |
| 291 | M | A | 0.3229 | |
| 292 | E | A | -2.1214 | |
| 293 | D | A | -2.8245 | |
| 294 | E | A | -2.5307 | |
| 295 | V | A | -0.2175 | |
| 296 | Q | A | -0.7628 | |
| 297 | S | A | 0.0836 | |
| 298 | I | A | 1.0246 | |
| 299 | Q | A | -0.9993 | |
| 300 | P | A | -1.4342 | |
| 301 | N | A | -2.6385 | |
| 302 | H | A | -3.1779 | |
| 303 | E | A | -3.6412 | |
| 304 | R | A | -3.3133 | |
| 305 | P | A | -1.8102 | |
| 306 | S | A | -1.1903 | |
| 307 | S | A | -1.0776 | |
| 308 | G | A | -1.0611 | |
| 309 | P | A | -1.2856 | |
| 310 | E | A | -1.9350 | |
| 311 | L | A | -0.6488 | |
| 312 | E | A | -2.0208 | |
| 313 | H | A | -1.7293 | |
| 314 | G | A | -1.0911 | |
| 315 | L | A | -0.4093 | |
| 316 | E | A | -1.9551 | |
| 317 | N | A | -2.3119 | |
| 318 | G | A | -1.9279 | |
| 319 | A | A | -1.8652 | |
| 320 | K | A | -2.3344 | |
| 321 | E | A | -1.9716 | |
| 322 | M | A | -0.2772 | |
| 323 | L | A | -0.2901 | |
| 324 | D | A | -2.6172 | |
| 325 | D | A | -3.6151 | |
| 326 | K | A | -4.4621 | |
| 327 | E | A | -4.8587 | |
| 328 | E | A | -4.7993 | |
| 329 | Q | A | -4.4470 | |
| 330 | E | A | -4.7900 | |
| 331 | K | A | -4.7779 | |
| 332 | D | A | -4.8557 | |
| 333 | R | A | -4.9839 | |
| 334 | D | A | -4.7046 | |
| 335 | N | A | -4.4003 | |
| 336 | E | A | -4.2390 | |
| 337 | N | A | -3.7522 | |
| 338 | Q | A | -3.4396 | |
| 339 | G | A | -3.2620 | |
| 340 | E | A | -3.8511 | |
| 341 | E | A | -3.9168 | |
| 342 | D | A | -3.1437 | |
| 343 | P | A | -1.2241 | |
| 344 | T | A | -0.1842 | |
| 345 | W | A | 1.3714 | |
| 346 | F | A | 1.4528 | |
| 347 | D | A | -0.8382 | |
| 348 | S | A | -1.0726 | |
| 349 | G | A | -0.9147 | |
| 350 | S | A | -0.4580 | |
| 351 | Q | A | 0.0848 | |
| 352 | F | A | 2.2514 | |
| 353 | I | A | 2.5178 | |
| 354 | L | A | 0.9423 | |
| 355 | N | A | -0.6217 | |
| 356 | S | A | -1.4532 | |
| 357 | Q | A | -1.9345 | |
| 358 | Q | A | -1.4906 | |
| 359 | L | A | -0.3714 | |
| 360 | V | A | 0.0000 | |
| 361 | E | A | -1.4106 | |
| 362 | A | A | -0.1234 | |
| 363 | L | A | 0.3136 | |
| 364 | S | A | 0.2850 | |
| 365 | L | A | 1.3467 | |
| 366 | C | A | 1.2076 | |
| 367 | D | A | 0.6597 | |
| 368 | D | A | -0.4833 | |
| 369 | L | A | 1.2867 | |
| 370 | L | A | 0.8598 | |
| 371 | G | A | -1.1147 | |
| 372 | S | A | -1.6527 | |
| 373 | Q | A | -2.6954 | |
| 374 | D | A | -3.9814 | |
| 375 | R | A | -4.7440 | |
| 376 | E | A | -4.7782 | |
| 377 | E | A | -4.2385 | |
| 378 | N | A | -3.3483 | |
| 379 | T | A | -2.1813 | |
| 380 | N | A | -2.0870 | |
| 381 | S | A | -1.1793 | |
| 382 | G | A | -0.8684 | |
| 383 | S | A | -0.6481 | |
| 384 | L | A | -0.2815 | |
| 385 | K | A | -2.6914 | |
| 386 | D | A | -3.4294 | |
| 387 | K | A | -3.4845 | |
| 388 | Q | A | -2.8048 | |
| 389 | P | A | -1.3590 | |
| 390 | C | A | -0.3008 | |
| 391 | I | A | 0.6893 | |
| 392 | A | A | 0.0827 | |
| 393 | D | A | -0.0639 | |
| 394 | Y | A | -0.3129 | |
| 395 | A | A | -0.5104 | |
| 396 | H | A | -0.3831 | |
| 397 | L | A | 0.5710 | |
| 398 | G | A | -0.6131 | |
| 399 | P | A | -2.0301 | |
| 400 | E | A | -2.7528 | |
| 401 | D | A | -2.1829 | |
| 402 | F | A | 0.0000 | |
| 403 | K | A | -3.3685 | |
| 404 | R | A | -4.1293 | |
| 405 | D | A | -3.1051 | |
| 406 | L | A | -2.2553 | |
| 407 | E | A | -3.7333 | |
| 408 | E | A | -3.4323 | |
| 409 | C | A | -0.9986 | |
| 410 | Q | A | -1.8211 | |
| 411 | K | A | -1.3335 | |
| 412 | I | A | 1.4871 | |
| 413 | V | A | 2.3873 | |
| 414 | L | A | 1.7526 | |
| 415 | D | A | -0.5452 | |
| 416 | P | A | -0.5831 | |
| 417 | S | A | -1.2232 | |
| 418 | N | A | -1.3327 | |
| 419 | I | A | -0.1428 | |
| 420 | E | A | -1.4253 | |
| 421 | L | A | -0.0401 | |
| 422 | D | A | -1.5599 | |
| 423 | T | A | -1.2692 | |
| 424 | P | A | -0.8540 | |
| 425 | P | A | -1.2342 | |
| 426 | E | A | -1.5902 | |
| 427 | F | A | 0.2820 | |
| 428 | R | A | -1.0043 | |
| 429 | L | A | 0.7089 | |
| 430 | S | A | -0.1577 | |
| 431 | Q | A | -0.8928 | |
| 432 | L | A | 0.3000 | |
| 433 | E | A | -0.8060 | |
| 434 | F | A | 0.8161 | |
| 435 | G | A | -0.6961 | |
| 436 | S | A | -1.1783 | |
| 437 | Q | A | -1.4697 | |
| 438 | D | A | -1.7558 | |
| 439 | S | A | -0.1815 | |
| 440 | F | A | 1.9757 | |
| 441 | L | A | 2.2219 | |
| 442 | A | A | 1.6345 | |
| 443 | W | A | 1.5987 | |
| 444 | G | A | -0.0734 | |
| 445 | T | A | -0.5720 | |
| 446 | G | A | -1.5519 | |
| 447 | K | A | -2.5525 | |
| 448 | T | A | -1.9238 | |
| 449 | D | A | -2.3600 |
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 | -0.4071 | 6.3359 | View | CSV | PDB |
| 4.5 | -0.5452 | 6.2284 | View | CSV | PDB |
| 5.0 | -0.7132 | 6.0948 | View | CSV | PDB |
| 5.5 | -0.8828 | 5.9511 | View | CSV | PDB |
| 6.0 | -1.0277 | 5.8087 | View | CSV | PDB |
| 6.5 | -1.1303 | 5.6761 | View | CSV | PDB |
| 7.0 | -1.1922 | 5.5575 | View | CSV | PDB |
| 7.5 | -1.2285 | 5.45 | View | CSV | PDB |
| 8.0 | -1.2504 | 5.3502 | View | CSV | PDB |
| 8.5 | -1.2586 | 5.2603 | View | CSV | PDB |
| 9.0 | -1.2481 | 5.1893 | 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