| Chain sequence(s) | MDAENTKLKAFLFPWLAYGHISPFLELARKLSDRGFLIELCSTPINLSFIQKRIPQSYSSTIQLVELILPEFPQLPPHYHTTNGLPLHLNSTLHKALKLAKPNLFTILKARKPDIIIYDVMQLWTFGLASSLNIPSAQFFTSGAAMCSYFVHLYKNLDVEYPFPALHLRDYELERARKLVQRNDKENENKDDQPEEEMPPQDGIMLISTSRELEGKYMDYLAEIIETRILPIGTLVQDPVASGDGNMNITQWLDSKKEMSTVFVSFGSEYFLTKEEREEIALGLEISQVNFIWVVRFPKAEKQNLEEALPQGFLDRVGDRGMIVEWAPQAKIITHSSIGGFVSHCGWNSISESIEFGVPIIAIPMQLDQPMNAKLLVEIGVALEVVRDDNGSLHREEIASVIKDVTSGESSENMRCKVRNLGKKLRTKSVEDMDATVEELRQLAGKSKSKNGSF 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] (00:00:00)
[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 globular. Max 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 (00:09:40)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/722ddd232491dd/tmp/folded.pdb (00:09:40)
[INFO] Main: Simulation completed successfully. (00:18:19)
|
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 | -0.0770 | |
| 2 | D | A | -1.9918 | |
| 3 | A | A | -1.8108 | |
| 4 | E | A | -2.9740 | |
| 5 | N | A | -2.7482 | |
| 6 | T | A | -1.7886 | |
| 7 | K | A | -1.7559 | |
| 8 | L | A | -0.8972 | |
| 9 | K | A | -0.8767 | |
| 10 | A | A | 0.0000 | |
| 11 | F | A | 0.0000 | |
| 12 | L | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | Y | A | -0.1375 | |
| 19 | G | A | -0.4692 | |
| 20 | H | A | -0.1975 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.3766 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | E | A | 0.0000 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | R | A | -0.9400 | |
| 30 | K | A | -1.1803 | |
| 31 | L | A | 0.0000 | |
| 32 | S | A | -1.3310 | |
| 33 | D | A | -2.1763 | |
| 34 | R | A | -1.8983 | |
| 35 | G | A | -1.4151 | |
| 36 | F | A | 0.0000 | |
| 37 | L | A | -0.5680 | |
| 38 | I | A | 0.0000 | |
| 39 | E | A | 0.0000 | |
| 40 | L | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | T | A | 0.0000 | |
| 44 | P | A | -0.0209 | |
| 45 | I | A | 0.2251 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | S | A | -0.6753 | |
| 49 | F | A | -0.7415 | |
| 50 | I | A | 0.0000 | |
| 51 | Q | A | -2.6025 | |
| 52 | K | A | -3.0100 | |
| 53 | R | A | -2.6659 | |
| 54 | I | A | -1.8022 | |
| 55 | P | A | -1.4697 | |
| 56 | Q | A | -1.8066 | |
| 57 | S | A | -0.8160 | |
| 58 | Y | A | -0.9029 | |
| 59 | S | A | -1.0440 | |
| 60 | S | A | -0.6575 | |
| 61 | T | A | -0.7781 | |
| 62 | I | A | 0.0000 | |
| 63 | Q | A | -1.3528 | |
| 64 | L | A | -1.0296 | |
| 65 | V | A | 0.0000 | |
| 66 | E | A | -1.3593 | |
| 67 | L | A | 0.0000 | |
| 68 | I | A | 1.1255 | |
| 69 | L | A | 0.0000 | |
| 70 | P | A | -0.6881 | |
| 71 | E | A | -1.6735 | |
| 72 | F | A | -1.0706 | |
| 73 | P | A | -1.0396 | |
| 74 | Q | A | -1.2480 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -1.0265 | |
| 77 | P | A | -0.6773 | |
| 78 | H | A | -0.8689 | |
| 79 | Y | A | -0.4365 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.1780 | |
| 83 | N | A | -0.6249 | |
| 84 | G | A | -0.6440 | |
| 85 | L | A | 0.0000 | |
| 86 | P | A | 0.0606 | |
| 87 | L | A | 0.8090 | |
| 88 | H | A | -0.4194 | |
| 89 | L | A | 0.0000 | |
| 90 | N | A | -0.7087 | |
| 91 | S | A | -1.7318 | |
| 92 | T | A | -1.2477 | |
| 93 | L | A | 0.0000 | |
| 94 | H | A | -1.2839 | |
| 95 | K | A | -2.0899 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | K | A | -1.4927 | |
| 99 | L | A | -0.5646 | |
| 100 | A | A | 0.0000 | |
| 101 | K | A | -0.7635 | |
| 102 | P | A | -0.5476 | |
| 103 | N | A | -0.5066 | |
| 104 | L | A | 0.0000 | |
| 105 | F | A | -0.2528 | |
| 106 | T | A | -0.6509 | |
| 107 | I | A | -1.0045 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -2.1712 | |
| 110 | A | A | -1.4382 | |
| 111 | R | A | -1.9637 | |
| 112 | K | A | -2.6815 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.3652 | |
| 115 | I | A | 0.0000 | |
| 116 | I | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | V | A | 0.7857 | |
| 121 | M | A | 0.8055 | |
| 122 | Q | A | 0.0000 | |
| 123 | L | A | 0.4430 | |
| 124 | W | A | 0.0000 | |
| 125 | T | A | 0.0000 | |
| 126 | F | A | -0.0464 | |
| 127 | G | A | -0.7831 | |
| 128 | L | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | S | A | -0.5720 | |
| 131 | S | A | -0.6571 | |
| 132 | L | A | -0.7639 | |
| 133 | N | A | -1.6682 | |
| 134 | I | A | -0.9893 | |
| 135 | P | A | -0.5971 | |
| 136 | S | A | -0.0710 | |
| 137 | A | A | 0.0000 | |
| 138 | Q | A | 0.2757 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.3719 | |
| 141 | T | A | 0.0000 | |
| 142 | S | A | -0.0937 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | M | A | 0.3647 | |
| 147 | C | A | 0.2963 | |
| 148 | S | A | 0.0000 | |
| 149 | Y | A | 0.0000 | |
| 150 | F | A | 0.6626 | |
| 151 | V | A | 0.7464 | |
| 152 | H | A | 0.0000 | |
| 153 | L | A | 0.7894 | |
| 154 | Y | A | 0.9408 | |
| 155 | K | A | -0.6893 | |
| 156 | N | A | -0.4546 | |
| 157 | L | A | 0.5677 | |
| 158 | D | A | -1.0225 | |
| 159 | V | A | -0.3550 | |
| 160 | E | A | -1.3824 | |
| 161 | Y | A | -0.6551 | |
| 162 | P | A | -0.3598 | |
| 163 | F | A | -0.4659 | |
| 164 | P | A | -0.6418 | |
| 165 | A | A | -0.3705 | |
| 166 | L | A | 0.0000 | |
| 167 | H | A | -1.6522 | |
| 168 | L | A | 0.0000 | |
| 169 | R | A | -3.5176 | |
| 170 | D | A | -3.7337 | |
| 171 | Y | A | -3.0940 | |
| 172 | E | A | 0.0000 | |
| 173 | L | A | -2.6469 | |
| 174 | E | A | -3.5009 | |
| 175 | R | A | -2.5792 | |
| 176 | A | A | -1.6876 | |
| 177 | R | A | -3.3095 | |
| 178 | K | A | -3.3445 | |
| 179 | L | A | -1.7820 | |
| 180 | V | A | -2.4469 | |
| 181 | Q | A | -3.9506 | |
| 182 | R | A | -4.6952 | |
| 183 | N | A | -4.8606 | |
| 184 | D | A | -5.4226 | |
| 185 | K | A | -5.6499 | |
| 186 | E | A | -5.5700 | |
| 187 | N | A | -5.6988 | |
| 188 | E | A | -5.4012 | |
| 189 | N | A | -5.0373 | |
| 190 | K | A | -5.2563 | |
| 191 | D | A | -4.5817 | |
| 192 | D | A | -4.2142 | |
| 193 | Q | A | -3.9118 | |
| 194 | P | A | -3.1125 | |
| 195 | E | A | -3.5455 | |
| 196 | E | A | -2.8894 | |
| 197 | E | A | -2.4916 | |
| 198 | M | A | -0.8555 | |
| 199 | P | A | -0.7616 | |
| 200 | P | A | -1.6320 | |
| 201 | Q | A | -2.7866 | |
| 202 | D | A | -3.1732 | |
| 203 | G | A | -1.8865 | |
| 204 | I | A | -1.0564 | |
| 205 | M | A | 0.0000 | |
| 206 | L | A | 0.0000 | |
| 207 | I | A | 0.0000 | |
| 208 | S | A | 0.0000 | |
| 209 | T | A | 0.0000 | |
| 210 | S | A | 0.0000 | |
| 211 | R | A | -2.4939 | |
| 212 | E | A | -2.0831 | |
| 213 | L | A | 0.0000 | |
| 214 | E | A | 0.0000 | |
| 215 | G | A | -2.0009 | |
| 216 | K | A | -2.0988 | |
| 217 | Y | A | 0.0000 | |
| 218 | M | A | 0.0000 | |
| 219 | D | A | -2.5837 | |
| 220 | Y | A | -1.6117 | |
| 221 | L | A | 0.0000 | |
| 222 | A | A | -2.4501 | |
| 223 | E | A | -2.6924 | |
| 224 | I | A | -1.5755 | |
| 225 | I | A | -1.7994 | |
| 226 | E | A | -3.3723 | |
| 227 | T | A | -2.7102 | |
| 228 | R | A | -2.4768 | |
| 229 | I | A | -1.0943 | |
| 230 | L | A | -0.3154 | |
| 231 | P | A | -0.6732 | |
| 232 | I | A | 0.0000 | |
| 233 | G | A | 0.0000 | |
| 234 | T | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | V | A | -0.5549 | |
| 237 | Q | A | -0.8029 | |
| 238 | D | A | -0.8759 | |
| 239 | P | A | -0.1209 | |
| 240 | V | A | 0.8672 | |
| 241 | A | A | -0.2227 | |
| 242 | S | A | -0.8144 | |
| 243 | G | A | -1.5172 | |
| 244 | D | A | -1.9078 | |
| 245 | G | A | -1.3172 | |
| 246 | N | A | -1.2970 | |
| 247 | M | A | -0.5512 | |
| 248 | N | A | -1.5709 | |
| 249 | I | A | 0.0000 | |
| 250 | T | A | -1.3960 | |
| 251 | Q | A | -2.1075 | |
| 252 | W | A | -1.6434 | |
| 253 | L | A | 0.0000 | |
| 254 | D | A | -3.0742 | |
| 255 | S | A | -2.0076 | |
| 256 | K | A | -2.4159 | |
| 257 | K | A | -3.0698 | |
| 258 | E | A | -2.9644 | |
| 259 | M | A | -1.2565 | |
| 260 | S | A | -1.3835 | |
| 261 | T | A | 0.0000 | |
| 262 | V | A | 0.0000 | |
| 263 | F | A | 0.0000 | |
| 264 | V | A | 0.0000 | |
| 265 | S | A | 0.0000 | |
| 266 | F | A | 0.0000 | |
| 267 | G | A | -0.3435 | |
| 268 | S | A | -0.3019 | |
| 269 | E | A | -0.4207 | |
| 270 | Y | A | -0.0561 | |
| 271 | F | A | 0.1162 | |
| 272 | L | A | 0.0000 | |
| 273 | T | A | -1.4478 | |
| 274 | K | A | -2.8166 | |
| 275 | E | A | -3.1027 | |
| 276 | E | A | -1.9816 | |
| 277 | R | A | 0.0000 | |
| 278 | E | A | -2.1335 | |
| 279 | E | A | -2.0032 | |
| 280 | I | A | 0.0000 | |
| 281 | A | A | 0.0000 | |
| 282 | L | A | -0.3993 | |
| 283 | G | A | 0.0000 | |
| 284 | L | A | 0.0000 | |
| 285 | E | A | -0.4119 | |
| 286 | I | A | -0.1223 | |
| 287 | S | A | 0.0000 | |
| 288 | Q | A | -1.2115 | |
| 289 | V | A | -0.7085 | |
| 290 | N | A | -1.2854 | |
| 291 | F | A | 0.0000 | |
| 292 | I | A | 0.0000 | |
| 293 | W | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | V | A | 0.0000 | |
| 296 | R | A | -0.8875 | |
| 297 | F | A | -1.3596 | |
| 298 | P | A | -1.6060 | |
| 299 | K | A | -2.5793 | |
| 300 | A | A | -1.9121 | |
| 301 | E | A | -2.9497 | |
| 302 | K | A | -3.1274 | |
| 303 | Q | A | -3.0477 | |
| 304 | N | A | -2.5906 | |
| 305 | L | A | -1.8816 | |
| 306 | E | A | -3.0019 | |
| 307 | E | A | -3.2262 | |
| 308 | A | A | -2.2344 | |
| 309 | L | A | 0.0000 | |
| 310 | P | A | -1.6350 | |
| 311 | Q | A | -2.3839 | |
| 312 | G | A | -2.1109 | |
| 313 | F | A | 0.0000 | |
| 314 | L | A | -1.5275 | |
| 315 | D | A | -2.5583 | |
| 316 | R | A | -2.2321 | |
| 317 | V | A | 0.0000 | |
| 318 | G | A | -2.2306 | |
| 319 | D | A | -2.6398 | |
| 320 | R | A | -2.1304 | |
| 321 | G | A | -1.3340 | |
| 322 | M | A | -0.2411 | |
| 323 | I | A | 0.3047 | |
| 324 | V | A | -0.2566 | |
| 325 | E | A | -1.3040 | |
| 326 | W | A | -0.1896 | |
| 327 | A | A | 0.0000 | |
| 328 | P | A | 0.0000 | |
| 329 | Q | A | -0.3047 | |
| 330 | A | A | 0.0000 | |
| 331 | K | A | -0.8010 | |
| 332 | I | A | 0.0000 | |
| 333 | I | A | 0.0000 | |
| 334 | T | A | -0.3022 | |
| 335 | H | A | -0.8850 | |
| 336 | S | A | -1.4254 | |
| 337 | S | A | 0.0000 | |
| 338 | I | A | 0.0000 | |
| 339 | G | A | 0.0000 | |
| 340 | G | A | 0.0000 | |
| 341 | F | A | 0.0000 | |
| 342 | V | A | 0.0000 | |
| 343 | S | A | 0.0000 | |
| 344 | H | A | -0.1939 | |
| 345 | C | A | 0.0000 | |
| 346 | G | A | -0.1619 | |
| 347 | W | A | 0.0000 | |
| 348 | N | A | -0.5459 | |
| 349 | S | A | 0.0000 | |
| 350 | I | A | 0.0000 | |
| 351 | S | A | 0.0000 | |
| 352 | E | A | 0.0000 | |
| 353 | S | A | 0.0000 | |
| 354 | I | A | 0.0000 | |
| 355 | E | A | 0.0000 | |
| 356 | F | A | -0.6193 | |
| 357 | G | A | 0.0000 | |
| 358 | V | A | 0.0000 | |
| 359 | P | A | 0.0000 | |
| 360 | I | A | 0.0000 | |
| 361 | I | A | 0.0000 | |
| 362 | A | A | 0.0000 | |
| 363 | I | A | 0.0000 | |
| 364 | P | A | 0.0000 | |
| 365 | M | A | 0.0000 | |
| 366 | Q | A | 0.2183 | |
| 367 | L | A | 1.2363 | |
| 368 | D | A | 0.4601 | |
| 369 | Q | A | 0.0000 | |
| 370 | P | A | -0.2925 | |
| 371 | M | A | 0.0000 | |
| 372 | N | A | 0.0000 | |
| 373 | A | A | 0.0000 | |
| 374 | K | A | -0.2603 | |
| 375 | L | A | 0.0000 | |
| 376 | L | A | 0.0000 | |
| 377 | V | A | 0.4920 | |
| 378 | E | A | -0.2803 | |
| 379 | I | A | -0.0941 | |
| 380 | G | A | -0.3778 | |
| 381 | V | A | 0.0000 | |
| 382 | A | A | 0.0000 | |
| 383 | L | A | 0.4827 | |
| 384 | E | A | 0.5688 | |
| 385 | V | A | 0.0000 | |
| 386 | V | A | 1.1191 | |
| 387 | R | A | 0.0000 | |
| 388 | D | A | -1.8114 | |
| 389 | D | A | -3.1267 | |
| 390 | N | A | -2.5918 | |
| 391 | G | A | 0.0000 | |
| 392 | S | A | -1.2157 | |
| 393 | L | A | 0.0000 | |
| 394 | H | A | -1.7610 | |
| 395 | R | A | -1.9547 | |
| 396 | E | A | -2.5563 | |
| 397 | E | A | -2.0145 | |
| 398 | I | A | 0.0000 | |
| 399 | A | A | 0.0000 | |
| 400 | S | A | -1.5386 | |
| 401 | V | A | -0.9165 | |
| 402 | I | A | 0.0000 | |
| 403 | K | A | -1.8267 | |
| 404 | D | A | -2.1782 | |
| 405 | V | A | 0.0000 | |
| 406 | T | A | 0.0000 | |
| 407 | S | A | -1.5803 | |
| 408 | G | A | -2.2691 | |
| 409 | E | A | -2.8988 | |
| 410 | S | A | -2.3826 | |
| 411 | S | A | 0.0000 | |
| 412 | E | A | -2.9611 | |
| 413 | N | A | -2.8229 | |
| 414 | M | A | 0.0000 | |
| 415 | R | A | -1.9981 | |
| 416 | C | A | -1.8100 | |
| 417 | K | A | -2.3174 | |
| 418 | V | A | 0.0000 | |
| 419 | R | A | -2.9408 | |
| 420 | N | A | -2.7129 | |
| 421 | L | A | 0.0000 | |
| 422 | G | A | 0.0000 | |
| 423 | K | A | -3.1649 | |
| 424 | K | A | -2.8490 | |
| 425 | L | A | 0.0000 | |
| 426 | R | A | -2.1649 | |
| 427 | T | A | -1.6236 | |
| 428 | K | A | -2.2612 | |
| 429 | S | A | -1.2521 | |
| 430 | V | A | -0.2911 | |
| 431 | E | A | -1.9991 | |
| 432 | D | A | -1.3733 | |
| 433 | M | A | 0.0000 | |
| 434 | D | A | -2.1285 | |
| 435 | A | A | -1.5758 | |
| 436 | T | A | 0.0000 | |
| 437 | V | A | 0.0000 | |
| 438 | E | A | -2.9153 | |
| 439 | E | A | -2.1254 | |
| 440 | L | A | 0.0000 | |
| 441 | R | A | -2.3205 | |
| 442 | Q | A | -2.5612 | |
| 443 | L | A | -1.7253 | |
| 444 | A | A | 0.0000 | |
| 445 | G | A | -2.4549 | |
| 446 | K | A | -3.2461 | |
| 447 | S | A | -2.9794 | |
| 448 | K | A | -3.5389 | |
| 449 | S | A | -2.7511 | |
| 450 | K | A | -3.2119 | |
| 451 | N | A | -2.7217 | |
| 452 | G | A | -1.5455 | |
| 453 | S | A | -0.5839 | |
| 454 | F | A | 1.1555 |
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 | -0.8298 | 2.9574 | View | CSV | PDB |
| 4.5 | -0.9157 | 2.8667 | View | CSV | PDB |
| 5.0 | -1.0222 | 2.8705 | View | CSV | PDB |
| 5.5 | -1.1303 | 2.8812 | View | CSV | PDB |
| 6.0 | -1.2199 | 2.9067 | View | CSV | PDB |
| 6.5 | -1.275 | 2.9528 | View | CSV | PDB |
| 7.0 | -1.2931 | 3.0153 | View | CSV | PDB |
| 7.5 | -1.2842 | 3.0861 | View | CSV | PDB |
| 8.0 | -1.26 | 3.16 | View | CSV | PDB |
| 8.5 | -1.2249 | 3.2347 | View | CSV | PDB |
| 9.0 | -1.1788 | 3.3091 | 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