| Chain sequence(s) | MRGRRGDRMTINIQEHMAINVCPGPIRPIRQISDYFPRRGPGPEGGGGGRGFGEAPAHLAPLALAPPAALLGATTPDDGAEVDSYDSDDTTALGTLEFDLLYDQASCMLHCRILRAKGLKPMDFNGLADPYVKLHLLPGACKANKLKTKTQRNTLNPVWNEELTYSGITDDDITHKVLRISVCDEDKLSHNEFIGEIRVPLRRLKPSQKKHFNICLERQVPLPSPSSMSAALRGISCYLKELEQAEQGPGLLEERGRILLSLSYSSRRHGLLVGIVRCAHLAAMDVNGYSDPYVKTYLRPDVDKKSKHKTCVKKKTLNPEFNEEFFYEMELSTLATKTLEVTVWDYDIGKSNDFIGGVSLGPGARGEAQKHWRDCLHQPDTAVERWHTLTSELPPAAGALPLA 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] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:06)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:17:48)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d693866627f519/tmp/folded.pdb (00:17:48)
[INFO] Main: Simulation completed successfully. (00:22:19)
|
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 | -0.1373 | |
| 2 | R | A | -2.2898 | |
| 3 | G | A | -2.5106 | |
| 4 | R | A | -3.6709 | |
| 5 | R | A | -4.0279 | |
| 6 | G | A | -3.1115 | |
| 7 | D | A | -3.3167 | |
| 8 | R | A | -2.3327 | |
| 9 | M | A | -0.0365 | |
| 10 | T | A | 0.5586 | |
| 11 | I | A | 1.8553 | |
| 12 | N | A | 0.2426 | |
| 13 | I | A | 0.7933 | |
| 14 | Q | A | -1.3419 | |
| 15 | E | A | -2.3549 | |
| 16 | H | A | -1.3014 | |
| 17 | M | A | 0.0237 | |
| 18 | A | A | 0.3421 | |
| 19 | I | A | 1.8466 | |
| 20 | N | A | 1.5675 | |
| 21 | V | A | 2.3574 | |
| 22 | C | A | 1.5154 | |
| 23 | P | A | 0.5242 | |
| 24 | G | A | -0.0125 | |
| 25 | P | A | 0.2338 | |
| 26 | I | A | 1.6121 | |
| 27 | R | A | -0.6428 | |
| 28 | P | A | -0.2600 | |
| 29 | I | A | -0.7484 | |
| 30 | R | A | -2.4115 | |
| 31 | Q | A | -2.4083 | |
| 32 | I | A | -0.4319 | |
| 33 | S | A | -0.9012 | |
| 34 | D | A | -1.4814 | |
| 35 | Y | A | 0.7564 | |
| 36 | F | A | 1.1046 | |
| 37 | P | A | -0.8398 | |
| 38 | R | A | -2.5731 | |
| 39 | R | A | -2.8898 | |
| 40 | G | A | -2.1927 | |
| 41 | P | A | -1.6727 | |
| 42 | G | A | -1.6794 | |
| 43 | P | A | -1.6479 | |
| 44 | E | A | -2.4101 | |
| 45 | G | A | -1.8087 | |
| 46 | G | A | -1.4141 | |
| 47 | G | A | -1.1289 | |
| 48 | G | A | -1.4054 | |
| 49 | G | A | -1.8097 | |
| 50 | R | A | -2.0158 | |
| 51 | G | A | -0.7708 | |
| 52 | F | A | 0.6710 | |
| 53 | G | A | -0.5542 | |
| 54 | E | A | -1.6316 | |
| 55 | A | A | -1.1567 | |
| 56 | P | A | -0.6213 | |
| 57 | A | A | -0.3531 | |
| 58 | H | A | -0.2698 | |
| 59 | L | A | 1.2162 | |
| 60 | A | A | 0.7884 | |
| 61 | P | A | 1.0007 | |
| 62 | L | A | 2.0847 | |
| 63 | A | A | 1.4836 | |
| 64 | L | A | 1.8879 | |
| 65 | A | A | 0.8383 | |
| 66 | P | A | 0.0646 | |
| 67 | P | A | 0.0715 | |
| 68 | A | A | 0.4985 | |
| 69 | A | A | 1.1661 | |
| 70 | L | A | 2.2089 | |
| 71 | L | A | 2.0985 | |
| 72 | G | A | 0.6724 | |
| 73 | A | A | 0.2539 | |
| 74 | T | A | -0.0789 | |
| 75 | T | A | -0.6631 | |
| 76 | P | A | -1.5939 | |
| 77 | D | A | -2.9523 | |
| 78 | D | A | -3.1773 | |
| 79 | G | A | -2.0809 | |
| 80 | A | A | -1.5852 | |
| 81 | E | A | -1.8741 | |
| 82 | V | A | 0.0538 | |
| 83 | D | A | -1.5127 | |
| 84 | S | A | -0.6878 | |
| 85 | Y | A | -0.1529 | |
| 86 | D | A | -2.2622 | |
| 87 | S | A | -2.0855 | |
| 88 | D | A | -3.0853 | |
| 89 | D | A | -3.0066 | |
| 90 | T | A | -1.9168 | |
| 91 | T | A | -1.6972 | |
| 92 | A | A | -1.2165 | |
| 93 | L | A | 0.0000 | |
| 94 | G | A | -1.0543 | |
| 95 | T | A | -1.1704 | |
| 96 | L | A | 0.0000 | |
| 97 | E | A | -1.4783 | |
| 98 | F | A | 0.0000 | |
| 99 | D | A | 0.0000 | |
| 100 | L | A | 0.0000 | |
| 101 | L | A | -1.5844 | |
| 102 | Y | A | 0.0000 | |
| 103 | D | A | -1.2344 | |
| 104 | Q | A | -1.4504 | |
| 105 | A | A | -0.4215 | |
| 106 | S | A | -0.3506 | |
| 107 | C | A | -0.5144 | |
| 108 | M | A | -0.0298 | |
| 109 | L | A | 0.0000 | |
| 110 | H | A | -0.8698 | |
| 111 | C | A | 0.0000 | |
| 112 | R | A | -2.3333 | |
| 113 | I | A | 0.0000 | |
| 114 | L | A | -1.4328 | |
| 115 | R | A | -1.8787 | |
| 116 | A | A | 0.0000 | |
| 117 | K | A | -2.7030 | |
| 118 | G | A | -1.6680 | |
| 119 | L | A | 0.0000 | |
| 120 | K | A | -1.0549 | |
| 121 | P | A | -0.2865 | |
| 122 | M | A | -0.0538 | |
| 123 | D | A | 0.0205 | |
| 124 | F | A | 1.4905 | |
| 125 | N | A | -0.0641 | |
| 126 | G | A | -0.0962 | |
| 127 | L | A | -0.5117 | |
| 128 | A | A | 0.0000 | |
| 129 | D | A | 0.0000 | |
| 130 | P | A | 0.0000 | |
| 131 | Y | A | 0.0000 | |
| 132 | V | A | 0.0000 | |
| 133 | K | A | -1.0839 | |
| 134 | L | A | 0.0000 | |
| 135 | H | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | L | A | -0.1678 | |
| 138 | P | A | -0.2580 | |
| 139 | G | A | -0.4369 | |
| 140 | A | A | -0.3371 | |
| 141 | C | A | -0.6592 | |
| 142 | K | A | -1.4193 | |
| 143 | A | A | 0.0000 | |
| 144 | N | A | 0.0000 | |
| 145 | K | A | -1.2038 | |
| 146 | L | A | -0.6338 | |
| 147 | K | A | -1.3982 | |
| 148 | T | A | 0.0000 | |
| 149 | K | A | -2.3476 | |
| 150 | T | A | -1.6602 | |
| 151 | Q | A | -1.9216 | |
| 152 | R | A | -2.6830 | |
| 153 | N | A | -2.3726 | |
| 154 | T | A | -1.6806 | |
| 155 | L | A | -1.4572 | |
| 156 | N | A | -2.2389 | |
| 157 | P | A | 0.0000 | |
| 158 | V | A | -0.5225 | |
| 159 | W | A | 0.0000 | |
| 160 | N | A | -2.1237 | |
| 161 | E | A | -2.2678 | |
| 162 | E | A | -2.6442 | |
| 163 | L | A | -1.2520 | |
| 164 | T | A | -0.4833 | |
| 165 | Y | A | 0.0000 | |
| 166 | S | A | -0.0730 | |
| 167 | G | A | 0.0000 | |
| 168 | I | A | 0.0000 | |
| 169 | T | A | -1.5813 | |
| 170 | D | A | -3.0506 | |
| 171 | D | A | -3.1000 | |
| 172 | D | A | 0.0000 | |
| 173 | I | A | 0.0000 | |
| 174 | T | A | -2.4701 | |
| 175 | H | A | -2.0557 | |
| 176 | K | A | -1.2538 | |
| 177 | V | A | -0.7480 | |
| 178 | L | A | 0.0000 | |
| 179 | R | A | -0.8824 | |
| 180 | I | A | 0.0000 | |
| 181 | S | A | 0.0000 | |
| 182 | V | A | 0.0000 | |
| 183 | C | A | -0.4938 | |
| 184 | D | A | 0.0000 | |
| 185 | E | A | -1.6867 | |
| 186 | D | A | -1.6900 | |
| 187 | K | A | -1.5165 | |
| 188 | L | A | 0.2162 | |
| 189 | S | A | -0.9127 | |
| 190 | H | A | -1.7622 | |
| 191 | N | A | -1.8658 | |
| 192 | E | A | -1.8555 | |
| 193 | F | A | -0.9392 | |
| 194 | I | A | 0.0000 | |
| 195 | G | A | 0.0000 | |
| 196 | E | A | 0.0000 | |
| 197 | I | A | 0.0000 | |
| 198 | R | A | -1.5478 | |
| 199 | V | A | 0.0000 | |
| 200 | P | A | -1.5409 | |
| 201 | L | A | 0.0000 | |
| 202 | R | A | -3.6541 | |
| 203 | R | A | -3.1977 | |
| 204 | L | A | 0.0000 | |
| 205 | K | A | -3.3842 | |
| 206 | P | A | -2.4101 | |
| 207 | S | A | -1.8859 | |
| 208 | Q | A | -2.9241 | |
| 209 | K | A | -2.9392 | |
| 210 | K | A | -2.6461 | |
| 211 | H | A | -2.0362 | |
| 212 | F | A | -1.0607 | |
| 213 | N | A | -1.3826 | |
| 214 | I | A | -0.0976 | |
| 215 | C | A | -0.1858 | |
| 216 | L | A | 0.0000 | |
| 217 | E | A | -2.6475 | |
| 218 | R | A | -2.6761 | |
| 219 | Q | A | -1.3597 | |
| 220 | V | A | 0.7711 | |
| 221 | P | A | 0.7329 | |
| 222 | L | A | 1.6369 | |
| 223 | P | A | 0.5638 | |
| 224 | S | A | -0.0988 | |
| 225 | P | A | -0.2391 | |
| 226 | S | A | -0.5670 | |
| 227 | S | A | -0.5155 | |
| 228 | M | A | 0.0000 | |
| 229 | S | A | -0.3416 | |
| 230 | A | A | -0.1142 | |
| 231 | A | A | 0.2654 | |
| 232 | L | A | 0.6936 | |
| 233 | R | A | -0.1563 | |
| 234 | G | A | 0.4119 | |
| 235 | I | A | 1.3942 | |
| 236 | S | A | 0.0000 | |
| 237 | C | A | 0.2857 | |
| 238 | Y | A | 0.3359 | |
| 239 | L | A | -0.4110 | |
| 240 | K | A | -2.5103 | |
| 241 | E | A | -2.8733 | |
| 242 | L | A | -2.1079 | |
| 243 | E | A | -3.8398 | |
| 244 | Q | A | -3.8559 | |
| 245 | A | A | -2.7549 | |
| 246 | E | A | -3.5475 | |
| 247 | Q | A | -2.9806 | |
| 248 | G | A | -1.5381 | |
| 249 | P | A | -0.7620 | |
| 250 | G | A | -0.1013 | |
| 251 | L | A | 0.3725 | |
| 252 | L | A | -0.3549 | |
| 253 | E | A | -2.1266 | |
| 254 | E | A | -1.5110 | |
| 255 | R | A | -1.1399 | |
| 256 | G | A | 0.0000 | |
| 257 | R | A | 0.0000 | |
| 258 | I | A | 0.0000 | |
| 259 | L | A | -0.7582 | |
| 260 | L | A | 0.0000 | |
| 261 | S | A | -1.1501 | |
| 262 | L | A | 0.0000 | |
| 263 | S | A | -0.6796 | |
| 264 | Y | A | 0.0000 | |
| 265 | S | A | -2.2010 | |
| 266 | S | A | -2.2976 | |
| 267 | R | A | -3.1878 | |
| 268 | R | A | -3.7129 | |
| 269 | H | A | -3.1094 | |
| 270 | G | A | 0.0000 | |
| 271 | L | A | 0.0000 | |
| 272 | L | A | -0.5941 | |
| 273 | V | A | 0.0000 | |
| 274 | G | A | 0.0000 | |
| 275 | I | A | 0.0000 | |
| 276 | V | A | -1.5690 | |
| 277 | R | A | -1.5070 | |
| 278 | C | A | 0.0000 | |
| 279 | A | A | 0.0000 | |
| 280 | H | A | 0.0000 | |
| 281 | L | A | 0.0000 | |
| 282 | A | A | -0.3306 | |
| 283 | A | A | -0.1158 | |
| 284 | M | A | 0.1883 | |
| 285 | D | A | -0.0682 | |
| 286 | V | A | 1.2598 | |
| 287 | N | A | -0.1855 | |
| 288 | G | A | -0.2304 | |
| 289 | Y | A | -0.5913 | |
| 290 | S | A | 0.0000 | |
| 291 | D | A | 0.0000 | |
| 292 | P | A | 0.0000 | |
| 293 | Y | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | K | A | -1.0840 | |
| 296 | T | A | 0.0000 | |
| 297 | Y | A | -1.6438 | |
| 298 | L | A | 0.0000 | |
| 299 | R | A | -1.5878 | |
| 300 | P | A | -1.1959 | |
| 301 | D | A | -1.8343 | |
| 302 | V | A | -0.3465 | |
| 303 | D | A | -2.4270 | |
| 304 | K | A | -3.4544 | |
| 305 | K | A | -3.3969 | |
| 306 | S | A | 0.0000 | |
| 307 | K | A | -2.9808 | |
| 308 | H | A | -2.0745 | |
| 309 | K | A | -1.8086 | |
| 310 | T | A | 0.0000 | |
| 311 | C | A | 0.0590 | |
| 312 | V | A | -0.2817 | |
| 313 | K | A | -1.7656 | |
| 314 | K | A | -2.4520 | |
| 315 | K | A | -2.6203 | |
| 316 | T | A | -1.8852 | |
| 317 | L | A | 0.0000 | |
| 318 | N | A | -1.5111 | |
| 319 | P | A | 0.0000 | |
| 320 | E | A | -2.5695 | |
| 321 | F | A | 0.0000 | |
| 322 | N | A | -2.2238 | |
| 323 | E | A | -2.0415 | |
| 324 | E | A | -2.1417 | |
| 325 | F | A | -0.9177 | |
| 326 | F | A | -0.6200 | |
| 327 | Y | A | 0.0000 | |
| 328 | E | A | -2.4920 | |
| 329 | M | A | -1.8964 | |
| 330 | E | A | -2.2614 | |
| 331 | L | A | -0.9149 | |
| 332 | S | A | -0.5211 | |
| 333 | T | A | -0.5582 | |
| 334 | L | A | 0.0000 | |
| 335 | A | A | -0.4567 | |
| 336 | T | A | -0.4634 | |
| 337 | K | A | -0.8461 | |
| 338 | T | A | -0.7949 | |
| 339 | L | A | 0.0000 | |
| 340 | E | A | -0.5763 | |
| 341 | V | A | 0.0000 | |
| 342 | T | A | 0.0000 | |
| 343 | V | A | 0.0000 | |
| 344 | W | A | 0.0333 | |
| 345 | D | A | 0.0000 | |
| 346 | Y | A | -0.3133 | |
| 347 | D | A | -0.2897 | |
| 348 | I | A | 1.0625 | |
| 349 | G | A | -0.4797 | |
| 350 | K | A | -1.7744 | |
| 351 | S | A | -1.3140 | |
| 352 | N | A | -1.1402 | |
| 353 | D | A | -1.2891 | |
| 354 | F | A | -0.3424 | |
| 355 | I | A | 0.0000 | |
| 356 | G | A | 0.0000 | |
| 357 | G | A | 0.0000 | |
| 358 | V | A | 0.0000 | |
| 359 | S | A | -0.5687 | |
| 360 | L | A | 0.0000 | |
| 361 | G | A | 0.0000 | |
| 362 | P | A | -1.1177 | |
| 363 | G | A | -0.9590 | |
| 364 | A | A | -1.8130 | |
| 365 | R | A | -2.7785 | |
| 366 | G | A | -2.2787 | |
| 367 | E | A | -2.3884 | |
| 368 | A | A | -2.0293 | |
| 369 | Q | A | -2.7207 | |
| 370 | K | A | -2.5726 | |
| 371 | H | A | 0.0000 | |
| 372 | W | A | 0.0000 | |
| 373 | R | A | -2.3590 | |
| 374 | D | A | -1.8581 | |
| 375 | C | A | 0.0000 | |
| 376 | L | A | -1.3162 | |
| 377 | H | A | -1.9851 | |
| 378 | Q | A | -2.1380 | |
| 379 | P | A | -1.5616 | |
| 380 | D | A | -1.8032 | |
| 381 | T | A | -1.1270 | |
| 382 | A | A | -0.7214 | |
| 383 | V | A | -1.0588 | |
| 384 | E | A | -1.8050 | |
| 385 | R | A | -1.3575 | |
| 386 | W | A | 0.0000 | |
| 387 | H | A | 0.0000 | |
| 388 | T | A | -0.7156 | |
| 389 | L | A | 0.0000 | |
| 390 | T | A | -0.9839 | |
| 391 | S | A | -1.2493 | |
| 392 | E | A | -1.9151 | |
| 393 | L | A | -0.6247 | |
| 394 | P | A | -0.6301 | |
| 395 | P | A | -0.3152 | |
| 396 | A | A | -0.4159 | |
| 397 | A | A | -0.3301 | |
| 398 | G | A | -0.0724 | |
| 399 | A | A | 0.7060 | |
| 400 | L | A | 1.7207 | |
| 401 | P | A | 1.1857 | |
| 402 | L | A | 1.8738 | |
| 403 | A | A | 0.9679 |
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 | -0.5408 | 4.2313 | View | CSV | PDB |
| 4.5 | -0.6125 | 4.2269 | View | CSV | PDB |
| 5.0 | -0.7004 | 4.2269 | View | CSV | PDB |
| 5.5 | -0.7862 | 4.2269 | View | CSV | PDB |
| 6.0 | -0.8521 | 4.2269 | View | CSV | PDB |
| 6.5 | -0.8877 | 4.2269 | View | CSV | PDB |
| 7.0 | -0.8953 | 4.2269 | View | CSV | PDB |
| 7.5 | -0.8853 | 4.2269 | View | CSV | PDB |
| 8.0 | -0.8656 | 4.2269 | View | CSV | PDB |
| 8.5 | -0.8387 | 4.2269 | View | CSV | PDB |
| 9.0 | -0.8034 | 4.2269 | 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