| Chain sequence(s) | MVSKDSGRCILTTPEREVEPAACLALEMRYALDPNRQIKKRNKALQVRFKDICEAQNEQRDTQLSSGPLGEKREAKAVSCRVAYRKYMTVPARRSIPNVTKSTGVQTSPDLRKCYQTFPLDRKKGSLKGLPAADAFKSQNNGFLADSKEKSEAGPMEEPRPCSAGRIHKTTALVFHSNEHVNALGQPSGVNCAELCKSPDVLGYPEAVLQNSRPPSEEPIHQLQGRAKLDRGTLDSEEPAPLTHGRVFKTEVATVYPPAISTRAPEPGLSNSAAASQWSLCPADEEQRRAAHLNGLQASTGSAVACSTPVQYLSPECSEQPLQNQPSPTAGIGDEEHQQIVPHTEVVDLKAQLQVMENLISSSQETIKVLLGVIQELEKGEAHREGLSYRTGQDTANCDTCRNSACIIYSVELDFKQQEDKLQPVLRKLHPVEETQVIPSPYPQETHSSTPKQKSKTESKKHGRWKLWFL 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] (00:00:01)
[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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:18:28)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/68d3590db284db/tmp/folded.pdb (00:18:28)
[INFO] Main: Simulation completed successfully. (00:25:46)
|
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 | 1.9743 | |
| 2 | V | A | 1.9084 | |
| 3 | S | A | -0.4594 | |
| 4 | K | A | -2.5239 | |
| 5 | D | A | -3.1550 | |
| 6 | S | A | -2.0524 | |
| 7 | G | A | -1.6380 | |
| 8 | R | A | -1.2980 | |
| 9 | C | A | 1.0803 | |
| 10 | I | A | 2.5983 | |
| 11 | L | A | 2.4488 | |
| 12 | T | A | 0.9826 | |
| 13 | T | A | -0.2936 | |
| 14 | P | A | -1.6985 | |
| 15 | E | A | -3.2613 | |
| 16 | R | A | -3.5394 | |
| 17 | E | A | -3.1708 | |
| 18 | V | A | -1.1637 | |
| 19 | E | A | -1.3306 | |
| 20 | P | A | -0.1877 | |
| 21 | A | A | 0.3230 | |
| 22 | A | A | 0.5039 | |
| 23 | C | A | 0.6993 | |
| 24 | L | A | 1.1915 | |
| 25 | A | A | 0.6205 | |
| 26 | L | A | 0.6288 | |
| 27 | E | A | -0.3148 | |
| 28 | M | A | 0.4585 | |
| 29 | R | A | -0.5169 | |
| 30 | Y | A | 0.3341 | |
| 31 | A | A | 0.2096 | |
| 32 | L | A | 0.5392 | |
| 33 | D | A | -0.6354 | |
| 34 | P | A | -1.3813 | |
| 35 | N | A | -2.4724 | |
| 36 | R | A | -3.1840 | |
| 37 | Q | A | -2.8519 | |
| 38 | I | A | -2.5219 | |
| 39 | K | A | -4.3280 | |
| 40 | K | A | -4.7224 | |
| 41 | R | A | -4.0996 | |
| 42 | N | A | -3.9618 | |
| 43 | K | A | -3.6350 | |
| 44 | A | A | -2.2666 | |
| 45 | L | A | -1.6930 | |
| 46 | Q | A | -1.8848 | |
| 47 | V | A | -0.7498 | |
| 48 | R | A | -1.3963 | |
| 49 | F | A | 0.4112 | |
| 50 | K | A | -1.6279 | |
| 51 | D | A | -2.1035 | |
| 52 | I | A | -0.0307 | |
| 53 | C | A | -1.0100 | |
| 54 | E | A | -3.4337 | |
| 55 | A | A | -2.6798 | |
| 56 | Q | A | -3.6021 | |
| 57 | N | A | -4.5824 | |
| 58 | E | A | -4.5742 | |
| 59 | Q | A | -4.2243 | |
| 60 | R | A | -4.6718 | |
| 61 | D | A | -4.0249 | |
| 62 | T | A | -2.8715 | |
| 63 | Q | A | -2.5751 | |
| 64 | L | A | -0.8248 | |
| 65 | S | A | -0.9803 | |
| 66 | S | A | -0.7604 | |
| 67 | G | A | -0.2824 | |
| 68 | P | A | 0.1445 | |
| 69 | L | A | 0.4398 | |
| 70 | G | A | -1.0539 | |
| 71 | E | A | -2.9216 | |
| 72 | K | A | -3.8326 | |
| 73 | R | A | -4.2044 | |
| 74 | E | A | -3.5220 | |
| 75 | A | A | -1.9896 | |
| 76 | K | A | -1.8975 | |
| 77 | A | A | -0.1846 | |
| 78 | V | A | 1.3592 | |
| 79 | S | A | 0.9392 | |
| 80 | C | A | 0.7531 | |
| 81 | R | A | -0.2464 | |
| 82 | V | A | 1.1122 | |
| 83 | A | A | 0.6379 | |
| 84 | Y | A | 0.6615 | |
| 85 | R | A | -0.8648 | |
| 86 | K | A | -0.9147 | |
| 87 | Y | A | 1.1886 | |
| 88 | M | A | 1.0227 | |
| 89 | T | A | 0.6702 | |
| 90 | V | A | 1.3891 | |
| 91 | P | A | -0.0796 | |
| 92 | A | A | -0.9814 | |
| 93 | R | A | -2.3020 | |
| 94 | R | A | -2.4162 | |
| 95 | S | A | -1.1149 | |
| 96 | I | A | 0.6266 | |
| 97 | P | A | -0.2834 | |
| 98 | N | A | -0.7045 | |
| 99 | V | A | 0.8335 | |
| 100 | T | A | -0.1503 | |
| 101 | K | A | -1.6812 | |
| 102 | S | A | -0.8284 | |
| 103 | T | A | -0.1991 | |
| 104 | G | A | -0.2435 | |
| 105 | V | A | 0.7431 | |
| 106 | Q | A | -0.5884 | |
| 107 | T | A | -0.8301 | |
| 108 | S | A | -1.3161 | |
| 109 | P | A | -2.1397 | |
| 110 | D | A | -2.8242 | |
| 111 | L | A | 0.0000 | |
| 112 | R | A | -3.0918 | |
| 113 | K | A | -2.8856 | |
| 114 | C | A | -0.8652 | |
| 115 | Y | A | 0.0672 | |
| 116 | Q | A | -1.0495 | |
| 117 | T | A | 0.4060 | |
| 118 | F | A | 1.8989 | |
| 119 | P | A | 0.5064 | |
| 120 | L | A | 0.5152 | |
| 121 | D | A | -2.1639 | |
| 122 | R | A | -3.4539 | |
| 123 | K | A | -3.8419 | |
| 124 | K | A | -3.2956 | |
| 125 | G | A | -1.9485 | |
| 126 | S | A | -0.8770 | |
| 127 | L | A | 0.3568 | |
| 128 | K | A | -0.9308 | |
| 129 | G | A | -0.2376 | |
| 130 | L | A | 0.9398 | |
| 131 | P | A | 0.3803 | |
| 132 | A | A | -0.0701 | |
| 133 | A | A | -0.7777 | |
| 134 | D | A | -1.3313 | |
| 135 | A | A | -0.1754 | |
| 136 | F | A | 0.6742 | |
| 137 | K | A | -1.0591 | |
| 138 | S | A | -1.4973 | |
| 139 | Q | A | -2.6241 | |
| 140 | N | A | -2.6111 | |
| 141 | N | A | -2.0115 | |
| 142 | G | A | -0.2001 | |
| 143 | F | A | 2.1386 | |
| 144 | L | A | 2.1226 | |
| 145 | A | A | 0.2589 | |
| 146 | D | A | -1.6411 | |
| 147 | S | A | -2.2672 | |
| 148 | K | A | -3.4893 | |
| 149 | E | A | -3.6524 | |
| 150 | K | A | -3.4163 | |
| 151 | S | A | -2.2702 | |
| 152 | E | A | -2.3445 | |
| 153 | A | A | -1.1350 | |
| 154 | G | A | -0.7109 | |
| 155 | P | A | -0.3335 | |
| 156 | M | A | -0.3871 | |
| 157 | E | A | -2.2890 | |
| 158 | E | A | -3.0286 | |
| 159 | P | A | -2.5759 | |
| 160 | R | A | -2.3332 | |
| 161 | P | A | -1.0273 | |
| 162 | C | A | 0.1021 | |
| 163 | S | A | 0.0419 | |
| 164 | A | A | -0.5248 | |
| 165 | G | A | -0.9386 | |
| 166 | R | A | -1.5055 | |
| 167 | I | A | 0.0858 | |
| 168 | H | A | -1.2920 | |
| 169 | K | A | -1.8944 | |
| 170 | T | A | -0.9346 | |
| 171 | T | A | -0.0331 | |
| 172 | A | A | 1.2166 | |
| 173 | L | A | 2.7900 | |
| 174 | V | A | 3.1948 | |
| 175 | F | A | 2.5386 | |
| 176 | H | A | -0.0384 | |
| 177 | S | A | -1.1193 | |
| 178 | N | A | -2.3328 | |
| 179 | E | A | -2.7033 | |
| 180 | H | A | -1.6029 | |
| 181 | V | A | 0.1593 | |
| 182 | N | A | -0.2367 | |
| 183 | A | A | 0.4532 | |
| 184 | L | A | 0.8057 | |
| 185 | G | A | -0.3392 | |
| 186 | Q | A | -1.3399 | |
| 187 | P | A | -1.2210 | |
| 188 | S | A | -0.5107 | |
| 189 | G | A | -0.2056 | |
| 190 | V | A | 1.0480 | |
| 191 | N | A | -0.1280 | |
| 192 | C | A | 0.1292 | |
| 193 | A | A | -0.4318 | |
| 194 | E | A | -0.6418 | |
| 195 | L | A | 0.5548 | |
| 196 | C | A | 0.1865 | |
| 197 | K | A | -1.1618 | |
| 198 | S | A | -1.4438 | |
| 199 | P | A | -1.2995 | |
| 200 | D | A | -0.8117 | |
| 201 | V | A | 1.5328 | |
| 202 | L | A | 2.1236 | |
| 203 | G | A | 1.2126 | |
| 204 | Y | A | 0.8337 | |
| 205 | P | A | -0.5768 | |
| 206 | E | A | -1.2337 | |
| 207 | A | A | 0.3467 | |
| 208 | V | A | 2.0360 | |
| 209 | L | A | 1.6982 | |
| 210 | Q | A | -1.0358 | |
| 211 | N | A | -2.1435 | |
| 212 | S | A | -2.1171 | |
| 213 | R | A | -2.5745 | |
| 214 | P | A | -1.4466 | |
| 215 | P | A | -1.2345 | |
| 216 | S | A | -1.7074 | |
| 217 | E | A | -2.9183 | |
| 218 | E | A | -2.4788 | |
| 219 | P | A | -0.9067 | |
| 220 | I | A | 0.7967 | |
| 221 | H | A | -0.3481 | |
| 222 | Q | A | -0.7560 | |
| 223 | L | A | -0.1505 | |
| 224 | Q | A | -1.3746 | |
| 225 | G | A | -1.6981 | |
| 226 | R | A | -2.5570 | |
| 227 | A | A | -1.4696 | |
| 228 | K | A | -1.7574 | |
| 229 | L | A | -0.6484 | |
| 230 | D | A | -2.2797 | |
| 231 | R | A | -2.6264 | |
| 232 | G | A | -1.4498 | |
| 233 | T | A | -0.3415 | |
| 234 | L | A | 0.3804 | |
| 235 | D | A | -1.4060 | |
| 236 | S | A | -2.0209 | |
| 237 | E | A | -3.2159 | |
| 238 | E | A | -2.8900 | |
| 239 | P | A | -1.4763 | |
| 240 | A | A | -0.4527 | |
| 241 | P | A | 0.2634 | |
| 242 | L | A | 1.1650 | |
| 243 | T | A | 0.0251 | |
| 244 | H | A | -1.3261 | |
| 245 | G | A | -1.2410 | |
| 246 | R | A | -1.1682 | |
| 247 | V | A | 1.2559 | |
| 248 | F | A | 1.2672 | |
| 249 | K | A | -0.8357 | |
| 250 | T | A | -0.6291 | |
| 251 | E | A | -1.2246 | |
| 252 | V | A | 0.8924 | |
| 253 | A | A | 1.0104 | |
| 254 | T | A | 1.3956 | |
| 255 | V | A | 2.5283 | |
| 256 | Y | A | 1.9868 | |
| 257 | P | A | 0.8815 | |
| 258 | P | A | 0.3811 | |
| 259 | A | A | 0.9497 | |
| 260 | I | A | 1.8380 | |
| 261 | S | A | 0.3308 | |
| 262 | T | A | -0.6248 | |
| 263 | R | A | -1.9515 | |
| 264 | A | A | -1.4489 | |
| 265 | P | A | -1.5535 | |
| 266 | E | A | -2.0103 | |
| 267 | P | A | -1.2083 | |
| 268 | G | A | -0.2951 | |
| 269 | L | A | 0.7109 | |
| 270 | S | A | -0.2248 | |
| 271 | N | A | -1.1711 | |
| 272 | S | A | -0.9047 | |
| 273 | A | A | -0.3034 | |
| 274 | A | A | -0.1002 | |
| 275 | A | A | -0.1811 | |
| 276 | S | A | -0.4777 | |
| 277 | Q | A | -0.7589 | |
| 278 | W | A | 0.7991 | |
| 279 | S | A | 0.9495 | |
| 280 | L | A | 2.0047 | |
| 281 | C | A | 1.3072 | |
| 282 | P | A | 0.1181 | |
| 283 | A | A | -1.2021 | |
| 284 | D | A | -3.0707 | |
| 285 | E | A | -3.9126 | |
| 286 | E | A | -4.1666 | |
| 287 | Q | A | -3.7481 | |
| 288 | R | A | -3.7608 | |
| 289 | R | A | -3.0548 | |
| 290 | A | A | -1.5368 | |
| 291 | A | A | -0.6374 | |
| 292 | H | A | -0.4923 | |
| 293 | L | A | 0.3506 | |
| 294 | N | A | -0.6936 | |
| 295 | G | A | -0.4919 | |
| 296 | L | A | 0.3996 | |
| 297 | Q | A | -0.4510 | |
| 298 | A | A | -0.3582 | |
| 299 | S | A | -0.5731 | |
| 300 | T | A | -0.4793 | |
| 301 | G | A | -0.6386 | |
| 302 | S | A | -0.0325 | |
| 303 | A | A | 0.6959 | |
| 304 | V | A | 1.9372 | |
| 305 | A | A | 1.3053 | |
| 306 | C | A | 0.9940 | |
| 307 | S | A | 0.1162 | |
| 308 | T | A | 0.2503 | |
| 309 | P | A | 0.2598 | |
| 310 | V | A | 1.3284 | |
| 311 | Q | A | 0.5844 | |
| 312 | Y | A | 1.8376 | |
| 313 | L | A | 1.7756 | |
| 314 | S | A | 0.2585 | |
| 315 | P | A | -0.7538 | |
| 316 | E | A | -1.6875 | |
| 317 | C | A | -0.6801 | |
| 318 | S | A | -1.3541 | |
| 319 | E | A | -2.3905 | |
| 320 | Q | A | -1.9197 | |
| 321 | P | A | -0.8150 | |
| 322 | L | A | 0.2849 | |
| 323 | Q | A | -1.2825 | |
| 324 | N | A | -2.1788 | |
| 325 | Q | A | -2.2818 | |
| 326 | P | A | -1.3726 | |
| 327 | S | A | -0.7847 | |
| 328 | P | A | -0.5833 | |
| 329 | T | A | -0.3130 | |
| 330 | A | A | 0.1795 | |
| 331 | G | A | 0.4061 | |
| 332 | I | A | 0.9802 | |
| 333 | G | A | -1.0891 | |
| 334 | D | A | -3.1212 | |
| 335 | E | A | -4.1000 | |
| 336 | E | A | -4.0610 | |
| 337 | H | A | -3.2062 | |
| 338 | Q | A | -2.4549 | |
| 339 | Q | A | -1.1505 | |
| 340 | I | A | 1.4585 | |
| 341 | V | A | 1.6262 | |
| 342 | P | A | 0.2471 | |
| 343 | H | A | -0.5606 | |
| 344 | T | A | -0.9228 | |
| 345 | E | A | -1.6018 | |
| 346 | V | A | -0.2738 | |
| 347 | V | A | 0.0170 | |
| 348 | D | A | -1.8165 | |
| 349 | L | A | -0.4908 | |
| 350 | K | A | -1.2930 | |
| 351 | A | A | -1.1271 | |
| 352 | Q | A | -1.1489 | |
| 353 | L | A | -0.4618 | |
| 354 | Q | A | -1.3277 | |
| 355 | V | A | 0.5040 | |
| 356 | M | A | 0.3734 | |
| 357 | E | A | -1.0362 | |
| 358 | N | A | -0.6518 | |
| 359 | L | A | 1.3189 | |
| 360 | I | A | 1.1645 | |
| 361 | S | A | -0.1439 | |
| 362 | S | A | -0.5181 | |
| 363 | S | A | -0.0681 | |
| 364 | Q | A | -0.3161 | |
| 365 | E | A | -1.1373 | |
| 366 | T | A | 0.2216 | |
| 367 | I | A | 1.2461 | |
| 368 | K | A | 0.5226 | |
| 369 | V | A | 2.2640 | |
| 370 | L | A | 2.8756 | |
| 371 | L | A | 2.5328 | |
| 372 | G | A | 1.6377 | |
| 373 | V | A | 2.2764 | |
| 374 | I | A | 1.4882 | |
| 375 | Q | A | -0.6470 | |
| 376 | E | A | -1.3696 | |
| 377 | L | A | -0.2307 | |
| 378 | E | A | -2.3412 | |
| 379 | K | A | -3.0984 | |
| 380 | G | A | -2.8957 | |
| 381 | E | A | -3.7518 | |
| 382 | A | A | -3.0191 | |
| 383 | H | A | -3.0976 | |
| 384 | R | A | -3.9824 | |
| 385 | E | A | -3.3652 | |
| 386 | G | A | -1.8058 | |
| 387 | L | A | -0.5850 | |
| 388 | S | A | -0.8095 | |
| 389 | Y | A | -1.8281 | |
| 390 | R | A | -2.5317 | |
| 391 | T | A | -2.0540 | |
| 392 | G | A | -1.7820 | |
| 393 | Q | A | -2.5810 | |
| 394 | D | A | -2.9190 | |
| 395 | T | A | -2.1456 | |
| 396 | A | A | -1.6772 | |
| 397 | N | A | -2.3336 | |
| 398 | C | A | -2.2735 | |
| 399 | D | A | -2.8916 | |
| 400 | T | A | -1.6260 | |
| 401 | C | A | -1.7551 | |
| 402 | R | A | -2.0985 | |
| 403 | N | A | -1.2476 | |
| 404 | S | A | -0.0194 | |
| 405 | A | A | 0.0000 | |
| 406 | C | A | 1.3748 | |
| 407 | I | A | 2.5067 | |
| 408 | I | A | 2.5023 | |
| 409 | Y | A | 2.5804 | |
| 410 | S | A | 2.2128 | |
| 411 | V | A | 2.0997 | |
| 412 | E | A | 0.0000 | |
| 413 | L | A | 0.9488 | |
| 414 | D | A | -0.6775 | |
| 415 | F | A | -0.6630 | |
| 416 | K | A | -2.3914 | |
| 417 | Q | A | -3.0058 | |
| 418 | Q | A | -3.3239 | |
| 419 | E | A | -3.5795 | |
| 420 | D | A | -4.1520 | |
| 421 | K | A | -3.3687 | |
| 422 | L | A | -2.1288 | |
| 423 | Q | A | -2.4558 | |
| 424 | P | A | -1.5440 | |
| 425 | V | A | -0.1331 | |
| 426 | L | A | -0.5042 | |
| 427 | R | A | -1.9169 | |
| 428 | K | A | -1.5147 | |
| 429 | L | A | 0.2576 | |
| 430 | H | A | -1.3574 | |
| 431 | P | A | -1.0472 | |
| 432 | V | A | -0.4776 | |
| 433 | E | A | -2.0459 | |
| 434 | E | A | -2.3075 | |
| 435 | T | A | -0.9649 | |
| 436 | Q | A | -0.3235 | |
| 437 | V | A | 1.4276 | |
| 438 | I | A | 2.2858 | |
| 439 | P | A | 0.9923 | |
| 440 | S | A | 0.7318 | |
| 441 | P | A | 0.3091 | |
| 442 | Y | A | 0.4750 | |
| 443 | P | A | -0.8203 | |
| 444 | Q | A | -2.0739 | |
| 445 | E | A | -2.6493 | |
| 446 | T | A | -1.9014 | |
| 447 | H | A | -1.8493 | |
| 448 | S | A | -1.0878 | |
| 449 | S | A | -0.8472 | |
| 450 | T | A | -1.0584 | |
| 451 | P | A | -1.4479 | |
| 452 | K | A | -2.9190 | |
| 453 | Q | A | -2.9851 | |
| 454 | K | A | -3.1539 | |
| 455 | S | A | -2.5254 | |
| 456 | K | A | -2.6403 | |
| 457 | T | A | -2.1584 | |
| 458 | E | A | -3.0715 | |
| 459 | S | A | -2.7737 | |
| 460 | K | A | -3.4448 | |
| 461 | K | A | -3.7796 | |
| 462 | H | A | -2.9224 | |
| 463 | G | A | -2.5561 | |
| 464 | R | A | -2.6901 | |
| 465 | W | A | -0.9633 | |
| 466 | K | A | -1.0342 | |
| 467 | L | A | 0.7116 | |
| 468 | W | A | 1.8703 | |
| 469 | F | A | 2.1657 | |
| 470 | L | A | 2.0526 |
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 | -0.4759 | 5.5786 | View | CSV | PDB |
| 4.5 | -0.5716 | 5.5328 | View | CSV | PDB |
| 5.0 | -0.6951 | 5.4843 | View | CSV | PDB |
| 5.5 | -0.8198 | 5.4348 | View | CSV | PDB |
| 6.0 | -0.915 | 5.385 | View | CSV | PDB |
| 6.5 | -0.9608 | 5.3354 | View | CSV | PDB |
| 7.0 | -0.9573 | 5.2862 | View | CSV | PDB |
| 7.5 | -0.9206 | 5.2387 | View | CSV | PDB |
| 8.0 | -0.8669 | 5.1958 | View | CSV | PDB |
| 8.5 | -0.8027 | 5.2597 | View | CSV | PDB |
| 9.0 | -0.7284 | 5.3993 | 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