| Chain sequence(s) | MVEADRPGKLFIGGLNTETNEKALEAVFGKYGRIVEVLLMKDRETNKSRGFAFVTFESPADAKDAARDMNGKSLDGKAIKVEQATKPSFESGRRGLPPPPRSRGPPRGLRGGRGGSGGTRGPPSRGGHMDDGGYSMNFTLSSSRGPLPVKRGPPPRSGGPPPKRSAPSGPVRSSSGMGGRAPVSRGRDGYGGPPRREPLPSRRDVYLSPRDDGYSTKDSYSSRDYPSSRDTRDYAPPPRDYTYRDYGHSSSRDDYPSRGYSDRDGYGRERDYSDHPSGGSYRDSYESYGNSRSAPPTRGPPPSYGGSSRYDDYSSSRDGYGGSRDSYTSSRSDLYSSGRDRVGRQERGLPPSMERGYPPPRDSYSSSSRGAPRGGGRGGSRSDRGGRSRY 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 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 (00:03:04)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/b86d63c043ebc5/tmp/folded.pdb (00:03:04)
[INFO] Main: Simulation completed successfully. (00:04:27)
|
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 | 1.4263 | |
| 2 | V | A | 1.1728 | |
| 3 | E | A | -1.7079 | |
| 4 | A | A | -2.1922 | |
| 5 | D | A | -3.2538 | |
| 6 | R | A | -2.6518 | |
| 7 | P | A | -2.1129 | |
| 8 | G | A | 0.0000 | |
| 9 | K | A | -1.7160 | |
| 10 | L | A | 0.0000 | |
| 11 | F | A | -0.1394 | |
| 12 | I | A | 0.0000 | |
| 13 | G | A | 0.0000 | |
| 14 | G | A | -1.1748 | |
| 15 | L | A | 0.0000 | |
| 16 | N | A | 0.0000 | |
| 17 | T | A | -2.4700 | |
| 18 | E | A | -2.6504 | |
| 19 | T | A | 0.0000 | |
| 20 | N | A | -2.4728 | |
| 21 | E | A | -2.4680 | |
| 22 | K | A | -2.8706 | |
| 23 | A | A | -2.1050 | |
| 24 | L | A | 0.0000 | |
| 25 | E | A | -2.7471 | |
| 26 | A | A | -1.5140 | |
| 27 | V | A | -0.8744 | |
| 28 | F | A | 0.0000 | |
| 29 | G | A | -1.9315 | |
| 30 | K | A | -2.1575 | |
| 31 | Y | A | -1.6548 | |
| 32 | G | A | -1.8093 | |
| 33 | R | A | -2.4834 | |
| 34 | I | A | -1.1569 | |
| 35 | V | A | 0.1330 | |
| 36 | E | A | -1.0373 | |
| 37 | V | A | 0.0000 | |
| 38 | L | A | 0.1230 | |
| 39 | L | A | 0.0000 | |
| 40 | M | A | -1.2129 | |
| 41 | K | A | -3.0997 | |
| 42 | D | A | -3.9045 | |
| 43 | R | A | -4.1334 | |
| 44 | E | A | -3.6559 | |
| 45 | T | A | -3.1446 | |
| 46 | N | A | -3.8982 | |
| 47 | K | A | -4.1490 | |
| 48 | S | A | 0.0000 | |
| 49 | R | A | -2.8433 | |
| 50 | G | A | -1.5358 | |
| 51 | F | A | -0.1273 | |
| 52 | A | A | 0.0000 | |
| 53 | F | A | 0.1323 | |
| 54 | V | A | 0.0000 | |
| 55 | T | A | 0.0000 | |
| 56 | F | A | 0.0000 | |
| 57 | E | A | -1.9190 | |
| 58 | S | A | -1.3523 | |
| 59 | P | A | -1.5920 | |
| 60 | A | A | -1.2541 | |
| 61 | D | A | -2.2567 | |
| 62 | A | A | 0.0000 | |
| 63 | K | A | -3.0919 | |
| 64 | D | A | -3.1727 | |
| 65 | A | A | 0.0000 | |
| 66 | A | A | -3.1607 | |
| 67 | R | A | -3.8016 | |
| 68 | D | A | -3.1900 | |
| 69 | M | A | 0.0000 | |
| 70 | N | A | -3.4435 | |
| 71 | G | A | -2.6600 | |
| 72 | K | A | -2.7402 | |
| 73 | S | A | -2.2390 | |
| 74 | L | A | -1.7268 | |
| 75 | D | A | -2.8293 | |
| 76 | G | A | -2.1175 | |
| 77 | K | A | -2.6067 | |
| 78 | A | A | -2.1167 | |
| 79 | I | A | 0.0000 | |
| 80 | K | A | -2.4634 | |
| 81 | V | A | 0.0000 | |
| 82 | E | A | -2.2356 | |
| 83 | Q | A | -2.2466 | |
| 84 | A | A | 0.0000 | |
| 85 | T | A | -1.9892 | |
| 86 | K | A | -2.5870 | |
| 87 | P | A | -0.8656 | |
| 88 | S | A | -0.4130 | |
| 89 | F | A | 0.3375 | |
| 90 | E | A | -2.1690 | |
| 91 | S | A | -1.6512 | |
| 92 | G | A | -2.2554 | |
| 93 | R | A | -3.3027 | |
| 94 | R | A | -3.1666 | |
| 95 | G | A | -1.7273 | |
| 96 | L | A | 0.3021 | |
| 97 | P | A | -0.0649 | |
| 98 | P | A | -0.5321 | |
| 99 | P | A | -0.8374 | |
| 100 | P | A | -1.7293 | |
| 101 | R | A | -2.7516 | |
| 102 | S | A | -2.2653 | |
| 103 | R | A | -2.7260 | |
| 104 | G | A | -2.0575 | |
| 105 | P | A | -1.5805 | |
| 106 | P | A | -1.5125 | |
| 107 | R | A | -2.1816 | |
| 108 | G | A | -1.1674 | |
| 109 | L | A | -0.1789 | |
| 110 | R | A | -2.0570 | |
| 111 | G | A | -1.7527 | |
| 112 | G | A | -1.9346 | |
| 113 | R | A | -2.7309 | |
| 114 | G | A | -1.8323 | |
| 115 | G | A | -1.4682 | |
| 116 | S | A | -0.8742 | |
| 117 | G | A | -0.9490 | |
| 118 | G | A | -1.2664 | |
| 119 | T | A | -1.5147 | |
| 120 | R | A | -2.2530 | |
| 121 | G | A | -1.5340 | |
| 122 | P | A | -0.9931 | |
| 123 | P | A | -0.9566 | |
| 124 | S | A | -1.4579 | |
| 125 | R | A | -2.3192 | |
| 126 | G | A | -1.8406 | |
| 127 | G | A | -1.3893 | |
| 128 | H | A | -1.2291 | |
| 129 | M | A | -0.7432 | |
| 130 | D | A | -2.4597 | |
| 131 | D | A | -2.7563 | |
| 132 | G | A | -1.6141 | |
| 133 | G | A | -0.4448 | |
| 134 | Y | A | 0.9977 | |
| 135 | S | A | 0.7791 | |
| 136 | M | A | 0.9914 | |
| 137 | N | A | 0.6280 | |
| 138 | F | A | 1.8102 | |
| 139 | T | A | 1.2667 | |
| 140 | L | A | 1.6359 | |
| 141 | S | A | 0.3563 | |
| 142 | S | A | -0.5594 | |
| 143 | S | A | -1.2239 | |
| 144 | R | A | -2.2729 | |
| 145 | G | A | -1.2521 | |
| 146 | P | A | 0.0323 | |
| 147 | L | A | 1.4825 | |
| 148 | P | A | 0.6483 | |
| 149 | V | A | 0.7401 | |
| 150 | K | A | -1.7877 | |
| 151 | R | A | -2.6294 | |
| 152 | G | A | -1.8131 | |
| 153 | P | A | -1.4571 | |
| 154 | P | A | -1.2829 | |
| 155 | P | A | -1.4297 | |
| 156 | R | A | -2.2530 | |
| 157 | S | A | -1.5197 | |
| 158 | G | A | -1.2317 | |
| 159 | G | A | -0.9596 | |
| 160 | P | A | -0.9431 | |
| 161 | P | A | -1.1869 | |
| 162 | P | A | -1.7956 | |
| 163 | K | A | -2.8362 | |
| 164 | R | A | -2.8683 | |
| 165 | S | A | -1.5946 | |
| 166 | A | A | -0.8324 | |
| 167 | P | A | -0.6648 | |
| 168 | S | A | -0.4441 | |
| 169 | G | A | -0.3024 | |
| 170 | P | A | 0.0016 | |
| 171 | V | A | 0.5779 | |
| 172 | R | A | -1.2276 | |
| 173 | S | A | -1.0248 | |
| 174 | S | A | -0.9331 | |
| 175 | S | A | -0.4489 | |
| 176 | G | A | -0.2400 | |
| 177 | M | A | 0.4129 | |
| 178 | G | A | -0.6082 | |
| 179 | G | A | -1.4667 | |
| 180 | R | A | -2.2294 | |
| 181 | A | A | -0.6787 | |
| 182 | P | A | 0.0933 | |
| 183 | V | A | 1.0369 | |
| 184 | S | A | -0.7011 | |
| 185 | R | A | -2.1531 | |
| 186 | G | A | -2.6882 | |
| 187 | R | A | -3.5157 | |
| 188 | D | A | -2.6804 | |
| 189 | G | A | -1.1878 | |
| 190 | Y | A | 0.3283 | |
| 191 | G | A | -0.2254 | |
| 192 | G | A | -0.7791 | |
| 193 | P | A | -1.3953 | |
| 194 | P | A | -2.0825 | |
| 195 | R | A | -3.4039 | |
| 196 | R | A | -3.7596 | |
| 197 | E | A | -2.9497 | |
| 198 | P | A | -1.2039 | |
| 199 | L | A | 0.8146 | |
| 200 | P | A | -0.1413 | |
| 201 | S | A | -1.2828 | |
| 202 | R | A | -3.0832 | |
| 203 | R | A | -3.1753 | |
| 204 | D | A | -2.0277 | |
| 205 | V | A | 1.0396 | |
| 206 | Y | A | 2.3302 | |
| 207 | L | A | 2.3928 | |
| 208 | S | A | 0.0371 | |
| 209 | P | A | -1.3319 | |
| 210 | R | A | -3.2909 | |
| 211 | D | A | -3.6072 | |
| 212 | D | A | -3.0185 | |
| 213 | G | A | -1.0279 | |
| 214 | Y | A | 0.3487 | |
| 215 | S | A | -0.2988 | |
| 216 | T | A | -1.1083 | |
| 217 | K | A | -2.8469 | |
| 218 | D | A | -2.6496 | |
| 219 | S | A | -0.9374 | |
| 220 | Y | A | 0.7064 | |
| 221 | S | A | -0.0044 | |
| 222 | S | A | -1.3953 | |
| 223 | R | A | -2.5783 | |
| 224 | D | A | -2.1499 | |
| 225 | Y | A | -0.1223 | |
| 226 | P | A | -0.1864 | |
| 227 | S | A | -0.5316 | |
| 228 | S | A | -1.6440 | |
| 229 | R | A | -2.9884 | |
| 230 | D | A | -3.2760 | |
| 231 | T | A | -2.7194 | |
| 232 | R | A | -2.8606 | |
| 233 | D | A | -2.0952 | |
| 234 | Y | A | -0.0349 | |
| 235 | A | A | 0.0308 | |
| 236 | P | A | -0.4962 | |
| 237 | P | A | -0.9996 | |
| 238 | P | A | -1.6319 | |
| 239 | R | A | -2.6156 | |
| 240 | D | A | -2.0186 | |
| 241 | Y | A | 0.2283 | |
| 242 | T | A | -0.1129 | |
| 243 | Y | A | 0.2454 | |
| 244 | R | A | -1.8784 | |
| 245 | D | A | -2.0648 | |
| 246 | Y | A | -0.3886 | |
| 247 | G | A | -1.0831 | |
| 248 | H | A | -1.2667 | |
| 249 | S | A | -0.8282 | |
| 250 | S | A | -1.3655 | |
| 251 | S | A | -1.9741 | |
| 252 | R | A | -3.3002 | |
| 253 | D | A | -3.4563 | |
| 254 | D | A | -2.5333 | |
| 255 | Y | A | -0.3638 | |
| 256 | P | A | -0.4879 | |
| 257 | S | A | -1.0240 | |
| 258 | R | A | -1.9416 | |
| 259 | G | A | -1.0271 | |
| 260 | Y | A | -0.0983 | |
| 261 | S | A | -1.1362 | |
| 262 | D | A | -3.0023 | |
| 263 | R | A | -3.6184 | |
| 264 | D | A | -3.0671 | |
| 265 | G | A | -1.6267 | |
| 266 | Y | A | 0.0647 | |
| 267 | G | A | -1.6449 | |
| 268 | R | A | -3.4095 | |
| 269 | E | A | -4.0280 | |
| 270 | R | A | -3.8266 | |
| 271 | D | A | -2.9455 | |
| 272 | Y | A | -0.8850 | |
| 273 | S | A | -1.3959 | |
| 274 | D | A | -2.2972 | |
| 275 | H | A | -2.0129 | |
| 276 | P | A | -1.4470 | |
| 277 | S | A | -0.8911 | |
| 278 | G | A | -0.8520 | |
| 279 | G | A | -0.6666 | |
| 280 | S | A | -0.5318 | |
| 281 | Y | A | -0.3607 | |
| 282 | R | A | -2.2269 | |
| 283 | D | A | -2.3915 | |
| 284 | S | A | -1.3531 | |
| 285 | Y | A | -0.1393 | |
| 286 | E | A | -1.3078 | |
| 287 | S | A | -0.5113 | |
| 288 | Y | A | 0.3247 | |
| 289 | G | A | -0.5072 | |
| 290 | N | A | -1.6898 | |
| 291 | S | A | -1.9418 | |
| 292 | R | A | -2.3109 | |
| 293 | S | A | -1.1748 | |
| 294 | A | A | -0.5935 | |
| 295 | P | A | -0.6507 | |
| 296 | P | A | -0.8452 | |
| 297 | T | A | -1.2316 | |
| 298 | R | A | -2.2375 | |
| 299 | G | A | -1.5137 | |
| 300 | P | A | -1.0704 | |
| 301 | P | A | -0.6888 | |
| 302 | P | A | -0.3298 | |
| 303 | S | A | 0.0321 | |
| 304 | Y | A | 0.7855 | |
| 305 | G | A | -0.2520 | |
| 306 | G | A | -0.5994 | |
| 307 | S | A | -1.0402 | |
| 308 | S | A | -1.0635 | |
| 309 | R | A | -1.6588 | |
| 310 | Y | A | -0.9575 | |
| 311 | D | A | -2.1428 | |
| 312 | D | A | -1.8049 | |
| 313 | Y | A | -0.0749 | |
| 314 | S | A | -0.2972 | |
| 315 | S | A | -0.9387 | |
| 316 | S | A | -1.7497 | |
| 317 | R | A | -2.8474 | |
| 318 | D | A | -2.7594 | |
| 319 | G | A | -1.2941 | |
| 320 | Y | A | 0.0989 | |
| 321 | G | A | -0.3942 | |
| 322 | G | A | -0.9243 | |
| 323 | S | A | -1.7908 | |
| 324 | R | A | -2.9771 | |
| 325 | D | A | -2.5753 | |
| 326 | S | A | -0.9017 | |
| 327 | Y | A | 0.7766 | |
| 328 | T | A | 0.4766 | |
| 329 | S | A | -0.4750 | |
| 330 | S | A | -1.4306 | |
| 331 | R | A | -2.5158 | |
| 332 | S | A | -1.8582 | |
| 333 | D | A | -1.3232 | |
| 334 | L | A | 1.2451 | |
| 335 | Y | A | 1.5799 | |
| 336 | S | A | 0.6419 | |
| 337 | S | A | -0.6357 | |
| 338 | G | A | -1.8660 | |
| 339 | R | A | -3.4031 | |
| 340 | D | A | -3.4017 | |
| 341 | R | A | -2.4049 | |
| 342 | V | A | -0.1053 | |
| 343 | G | A | -1.1223 | |
| 344 | R | A | -2.7506 | |
| 345 | Q | A | -3.7062 | |
| 346 | E | A | -3.8862 | |
| 347 | R | A | -2.8576 | |
| 348 | G | A | -1.1718 | |
| 349 | L | A | 0.7372 | |
| 350 | P | A | 0.2383 | |
| 351 | P | A | 0.0407 | |
| 352 | S | A | -0.2654 | |
| 353 | M | A | -0.5801 | |
| 354 | E | A | -2.2905 | |
| 355 | R | A | -2.5155 | |
| 356 | G | A | -1.2426 | |
| 357 | Y | A | 0.5292 | |
| 358 | P | A | -0.3048 | |
| 359 | P | A | -0.6144 | |
| 360 | P | A | -1.7251 | |
| 361 | R | A | -2.8433 | |
| 362 | D | A | -2.5689 | |
| 363 | S | A | -0.8969 | |
| 364 | Y | A | 0.4851 | |
| 365 | S | A | 0.2236 | |
| 366 | S | A | -0.1923 | |
| 367 | S | A | -0.8387 | |
| 368 | S | A | -1.3685 | |
| 369 | R | A | -2.2062 | |
| 370 | G | A | -1.4302 | |
| 371 | A | A | -1.0780 | |
| 372 | P | A | -1.2860 | |
| 373 | R | A | -2.3312 | |
| 374 | G | A | -1.7675 | |
| 375 | G | A | -1.7867 | |
| 376 | G | A | -1.9915 | |
| 377 | R | A | -2.5306 | |
| 378 | G | A | -1.8908 | |
| 379 | G | A | -1.6608 | |
| 380 | S | A | -1.5482 | |
| 381 | R | A | -2.5552 | |
| 382 | S | A | -2.5435 | |
| 383 | D | A | -3.3281 | |
| 384 | R | A | -3.1629 | |
| 385 | G | A | -2.5585 | |
| 386 | G | A | -2.0462 | |
| 387 | R | A | -2.6623 | |
| 388 | S | A | -1.9263 | |
| 389 | R | A | -1.5677 | |
| 390 | Y | A | 0.2003 |
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 | -1.1728 | 4.4324 | View | CSV | PDB |
| 4.5 | -1.2688 | 4.4324 | View | CSV | PDB |
| 5.0 | -1.3812 | 4.4324 | View | CSV | PDB |
| 5.5 | -1.4957 | 4.4324 | View | CSV | PDB |
| 6.0 | -1.5993 | 4.4324 | View | CSV | PDB |
| 6.5 | -1.6834 | 4.4324 | View | CSV | PDB |
| 7.0 | -1.7478 | 4.4324 | View | CSV | PDB |
| 7.5 | -1.7983 | 4.4324 | View | CSV | PDB |
| 8.0 | -1.8384 | 4.4324 | View | CSV | PDB |
| 8.5 | -1.8654 | 4.4324 | View | CSV | PDB |
| 9.0 | -1.8735 | 4.4324 | 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