| Chain sequence(s) | MEDEMPKTLYVGNLSRDVTEALILQLFSQIGPCKNCKMIMDTAGNDPYCFVEFHEHRHAAAALAAMNGRKIMGKEVKVNWATTPSSQKKDTSSSTVVSTQRSQDHFHVFVGDLSPEITTEDIKAAFAPFGRISDARVVKDMATGKSKGYGFVSFFNKWDAENAIQQMGGQWLGGRQIRTNWATRKPPAPKSTYESNTKQLSYDEVVNQSSPSNCTVYCGGVTSGLTEQLMRQTFSPFGQIMEIRVFPDKGYSFVRFNSHESAAHAIVSVNGTTIEGHVVKCYWGKETLDMINPVQQQNQIGYPQPYGQWGQWYGNAQQIGQYMPNGWQVPAYGMYGQAWNQQGFNQTQSSAPWMGPNYGVQPPQGQNGSMLPNQPSGYRVAGYETQ 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[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 (00:06:15)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/1e128a8935c97c/tmp/folded.pdb (00:06:15)
[INFO] Main: Simulation completed successfully. (00:11:43)
|
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 | -0.5492 | |
| 2 | E | A | -2.5433 | |
| 3 | D | A | -3.0900 | |
| 4 | E | A | -2.8294 | |
| 5 | M | A | -1.5965 | |
| 6 | P | A | -1.2584 | |
| 7 | K | A | -2.0769 | |
| 8 | T | A | -0.8830 | |
| 9 | L | A | 0.0000 | |
| 10 | Y | A | 0.3676 | |
| 11 | V | A | 0.0000 | |
| 12 | G | A | 0.0000 | |
| 13 | N | A | -1.6856 | |
| 14 | L | A | 0.0000 | |
| 15 | S | A | -2.1458 | |
| 16 | R | A | -2.8962 | |
| 17 | D | A | -2.5115 | |
| 18 | V | A | 0.0000 | |
| 19 | T | A | -0.9657 | |
| 20 | E | A | -0.7774 | |
| 21 | A | A | -0.2244 | |
| 22 | L | A | -0.2492 | |
| 23 | I | A | 0.0000 | |
| 24 | L | A | -0.8277 | |
| 25 | Q | A | -1.0161 | |
| 26 | L | A | -0.3952 | |
| 27 | F | A | 0.0000 | |
| 28 | S | A | -0.9420 | |
| 29 | Q | A | -1.1997 | |
| 30 | I | A | -0.4676 | |
| 31 | G | A | -1.0078 | |
| 32 | P | A | -1.2274 | |
| 33 | C | A | -1.9072 | |
| 34 | K | A | -2.8681 | |
| 35 | N | A | -2.5508 | |
| 36 | C | A | 0.0000 | |
| 37 | K | A | -1.6241 | |
| 38 | M | A | 0.0000 | |
| 39 | I | A | 0.3032 | |
| 40 | M | A | -0.1189 | |
| 41 | D | A | -0.8543 | |
| 42 | T | A | -0.5584 | |
| 43 | A | A | -0.7661 | |
| 44 | G | A | -1.1998 | |
| 45 | N | A | -2.1866 | |
| 46 | D | A | -2.0159 | |
| 47 | P | A | 0.0000 | |
| 48 | Y | A | -0.3122 | |
| 49 | C | A | 0.0000 | |
| 50 | F | A | 0.0225 | |
| 51 | V | A | 0.0000 | |
| 52 | E | A | -2.0236 | |
| 53 | F | A | 0.0000 | |
| 54 | H | A | -2.5005 | |
| 55 | E | A | -2.2422 | |
| 56 | H | A | -2.4640 | |
| 57 | R | A | -2.2988 | |
| 58 | H | A | -1.6538 | |
| 59 | A | A | 0.0000 | |
| 60 | A | A | -0.6874 | |
| 61 | A | A | -0.3180 | |
| 62 | A | A | 0.0000 | |
| 63 | L | A | -0.0736 | |
| 64 | A | A | -0.1083 | |
| 65 | A | A | -0.1837 | |
| 66 | M | A | 0.0000 | |
| 67 | N | A | -1.7629 | |
| 68 | G | A | -2.2976 | |
| 69 | R | A | -2.9717 | |
| 70 | K | A | -3.2267 | |
| 71 | I | A | 0.0000 | |
| 72 | M | A | -0.9166 | |
| 73 | G | A | -1.3177 | |
| 74 | K | A | -2.1907 | |
| 75 | E | A | -3.1987 | |
| 76 | V | A | 0.0000 | |
| 77 | K | A | -2.0506 | |
| 78 | V | A | 0.0000 | |
| 79 | N | A | 0.4539 | |
| 80 | W | A | 0.6670 | |
| 81 | A | A | 0.0879 | |
| 82 | T | A | -0.2482 | |
| 83 | T | A | -0.4452 | |
| 84 | P | A | -0.6725 | |
| 85 | S | A | -0.9586 | |
| 86 | S | A | -1.6454 | |
| 87 | Q | A | -3.0223 | |
| 88 | K | A | -3.6672 | |
| 89 | K | A | -3.8056 | |
| 90 | D | A | -3.3308 | |
| 91 | T | A | -1.6543 | |
| 92 | S | A | -0.7750 | |
| 93 | S | A | -0.6528 | |
| 94 | S | A | 0.0068 | |
| 95 | T | A | 1.1403 | |
| 96 | V | A | 2.5494 | |
| 97 | V | A | 2.1064 | |
| 98 | S | A | 0.1417 | |
| 99 | T | A | -0.8337 | |
| 100 | Q | A | -2.4590 | |
| 101 | R | A | -3.1723 | |
| 102 | S | A | -2.8078 | |
| 103 | Q | A | -2.8928 | |
| 104 | D | A | -3.0790 | |
| 105 | H | A | -1.9755 | |
| 106 | F | A | -0.5191 | |
| 107 | H | A | -0.7583 | |
| 108 | V | A | 0.0000 | |
| 109 | F | A | 0.0521 | |
| 110 | V | A | 0.0000 | |
| 111 | G | A | 0.0000 | |
| 112 | D | A | -2.5686 | |
| 113 | L | A | 0.0000 | |
| 114 | S | A | -1.8229 | |
| 115 | P | A | -2.3476 | |
| 116 | E | A | -2.3571 | |
| 117 | I | A | 0.0000 | |
| 118 | T | A | -2.0323 | |
| 119 | T | A | -2.1245 | |
| 120 | E | A | -2.8299 | |
| 121 | D | A | -2.3591 | |
| 122 | I | A | 0.0000 | |
| 123 | K | A | -2.2566 | |
| 124 | A | A | -1.1686 | |
| 125 | A | A | -0.6783 | |
| 126 | F | A | 0.0000 | |
| 127 | A | A | -0.7566 | |
| 128 | P | A | -0.5142 | |
| 129 | F | A | -0.5911 | |
| 130 | G | A | -1.0571 | |
| 131 | R | A | -1.9464 | |
| 132 | I | A | -1.2455 | |
| 133 | S | A | -1.3608 | |
| 134 | D | A | -2.3364 | |
| 135 | A | A | 0.0000 | |
| 136 | R | A | -2.5857 | |
| 137 | V | A | 0.0000 | |
| 138 | V | A | -1.4861 | |
| 139 | K | A | -2.8114 | |
| 140 | D | A | -1.6013 | |
| 141 | M | A | -0.0953 | |
| 142 | A | A | -0.1135 | |
| 143 | T | A | -0.7972 | |
| 144 | G | A | -1.5667 | |
| 145 | K | A | -2.9739 | |
| 146 | S | A | -2.6671 | |
| 147 | K | A | -2.6481 | |
| 148 | G | A | -1.8661 | |
| 149 | Y | A | -0.9434 | |
| 150 | G | A | 0.0000 | |
| 151 | F | A | -0.0675 | |
| 152 | V | A | 0.0000 | |
| 153 | S | A | 0.0000 | |
| 154 | F | A | 0.0000 | |
| 155 | F | A | -0.8762 | |
| 156 | N | A | -1.3372 | |
| 157 | K | A | -1.3319 | |
| 158 | W | A | -0.2293 | |
| 159 | D | A | -1.0815 | |
| 160 | A | A | 0.0000 | |
| 161 | E | A | -2.2234 | |
| 162 | N | A | -2.0962 | |
| 163 | A | A | 0.0000 | |
| 164 | I | A | -1.7855 | |
| 165 | Q | A | -2.6244 | |
| 166 | Q | A | -1.9669 | |
| 167 | M | A | -1.5697 | |
| 168 | G | A | -2.1633 | |
| 169 | G | A | -1.9989 | |
| 170 | Q | A | -1.5366 | |
| 171 | W | A | -0.5694 | |
| 172 | L | A | -0.9556 | |
| 173 | G | A | -1.3067 | |
| 174 | G | A | -1.5322 | |
| 175 | R | A | -2.7612 | |
| 176 | Q | A | -2.4688 | |
| 177 | I | A | 0.0000 | |
| 178 | R | A | -3.0279 | |
| 179 | T | A | 0.0000 | |
| 180 | N | A | -1.5241 | |
| 181 | W | A | -0.1805 | |
| 182 | A | A | -0.4313 | |
| 183 | T | A | -1.4753 | |
| 184 | R | A | -2.7434 | |
| 185 | K | A | -2.8106 | |
| 186 | P | A | -1.7809 | |
| 187 | P | A | -1.5943 | |
| 188 | A | A | -1.1114 | |
| 189 | P | A | -1.2485 | |
| 190 | K | A | -1.8055 | |
| 191 | S | A | -1.0428 | |
| 192 | T | A | -0.8469 | |
| 193 | Y | A | -0.1243 | |
| 194 | E | A | -1.6703 | |
| 195 | S | A | -1.6479 | |
| 196 | N | A | -2.5001 | |
| 197 | T | A | -2.3043 | |
| 198 | K | A | -2.7389 | |
| 199 | Q | A | -2.1270 | |
| 200 | L | A | -1.5276 | |
| 201 | S | A | -1.4714 | |
| 202 | Y | A | -1.6346 | |
| 203 | D | A | -2.9149 | |
| 204 | E | A | -3.0797 | |
| 205 | V | A | 0.0000 | |
| 206 | V | A | -2.2428 | |
| 207 | N | A | -2.7518 | |
| 208 | Q | A | -2.2887 | |
| 209 | S | A | -1.3809 | |
| 210 | S | A | -0.8130 | |
| 211 | P | A | -0.9685 | |
| 212 | S | A | -0.0895 | |
| 213 | N | A | 0.0000 | |
| 214 | C | A | 0.0000 | |
| 215 | T | A | -0.5349 | |
| 216 | V | A | 0.0000 | |
| 217 | Y | A | 0.2720 | |
| 218 | C | A | 0.0000 | |
| 219 | G | A | 0.0000 | |
| 220 | G | A | -0.3499 | |
| 221 | V | A | 0.0000 | |
| 222 | T | A | -1.0840 | |
| 223 | S | A | -1.3844 | |
| 224 | G | A | -1.2527 | |
| 225 | L | A | 0.0000 | |
| 226 | T | A | -1.6280 | |
| 227 | E | A | -3.2404 | |
| 228 | Q | A | -2.6749 | |
| 229 | L | A | -2.0261 | |
| 230 | M | A | 0.0000 | |
| 231 | R | A | -2.9845 | |
| 232 | Q | A | -2.3702 | |
| 233 | T | A | -1.2883 | |
| 234 | F | A | 0.0000 | |
| 235 | S | A | -1.2156 | |
| 236 | P | A | -0.7935 | |
| 237 | F | A | -0.5251 | |
| 238 | G | A | -1.1796 | |
| 239 | Q | A | -1.7885 | |
| 240 | I | A | 0.0000 | |
| 241 | M | A | -0.7615 | |
| 242 | E | A | -2.3931 | |
| 243 | I | A | -2.0849 | |
| 244 | R | A | -2.1172 | |
| 245 | V | A | -1.1781 | |
| 246 | F | A | -0.9488 | |
| 247 | P | A | -1.7558 | |
| 248 | D | A | -2.4935 | |
| 249 | K | A | -2.3865 | |
| 250 | G | A | 0.0000 | |
| 251 | Y | A | -0.5821 | |
| 252 | S | A | 0.0000 | |
| 253 | F | A | -0.3864 | |
| 254 | V | A | 0.0000 | |
| 255 | R | A | -1.3374 | |
| 256 | F | A | 0.0000 | |
| 257 | N | A | -1.8399 | |
| 258 | S | A | -1.3890 | |
| 259 | H | A | 0.0000 | |
| 260 | E | A | -2.0792 | |
| 261 | S | A | -1.5695 | |
| 262 | A | A | 0.0000 | |
| 263 | A | A | 0.0000 | |
| 264 | H | A | -1.1183 | |
| 265 | A | A | 0.0000 | |
| 266 | I | A | 0.0000 | |
| 267 | V | A | -0.4607 | |
| 268 | S | A | -0.4166 | |
| 269 | V | A | 0.0000 | |
| 270 | N | A | -0.5668 | |
| 271 | G | A | -1.1418 | |
| 272 | T | A | -0.2630 | |
| 273 | T | A | -0.4927 | |
| 274 | I | A | 0.0000 | |
| 275 | E | A | -2.0613 | |
| 276 | G | A | -1.2542 | |
| 277 | H | A | -0.6979 | |
| 278 | V | A | 0.3222 | |
| 279 | V | A | 0.0000 | |
| 280 | K | A | -0.5344 | |
| 281 | C | A | 0.0000 | |
| 282 | Y | A | 0.9567 | |
| 283 | W | A | 0.2133 | |
| 284 | G | A | 0.0000 | |
| 285 | K | A | -1.6099 | |
| 286 | E | A | -1.1769 | |
| 287 | T | A | -0.3283 | |
| 288 | L | A | 0.7519 | |
| 289 | D | A | -0.7871 | |
| 290 | M | A | 0.2463 | |
| 291 | I | A | 1.5029 | |
| 292 | N | A | -0.3172 | |
| 293 | P | A | -0.3615 | |
| 294 | V | A | 0.4299 | |
| 295 | Q | A | -1.9345 | |
| 296 | Q | A | -2.6853 | |
| 297 | Q | A | -2.4675 | |
| 298 | N | A | -2.5549 | |
| 299 | Q | A | -1.4456 | |
| 300 | I | A | 1.0144 | |
| 301 | G | A | 0.8082 | |
| 302 | Y | A | 0.9928 | |
| 303 | P | A | -0.3541 | |
| 304 | Q | A | -0.9136 | |
| 305 | P | A | -0.3369 | |
| 306 | Y | A | 0.4825 | |
| 307 | G | A | -0.2668 | |
| 308 | Q | A | -0.7063 | |
| 309 | W | A | 0.0062 | |
| 310 | G | A | -0.4056 | |
| 311 | Q | A | -0.2721 | |
| 312 | W | A | 1.0334 | |
| 313 | Y | A | 1.0818 | |
| 314 | G | A | -0.1836 | |
| 315 | N | A | -1.4032 | |
| 316 | A | A | -1.4884 | |
| 317 | Q | A | -1.6445 | |
| 318 | Q | A | -0.9776 | |
| 319 | I | A | 0.6860 | |
| 320 | G | A | 0.0759 | |
| 321 | Q | A | -0.0956 | |
| 322 | Y | A | 1.0597 | |
| 323 | M | A | 1.0289 | |
| 324 | P | A | -0.1432 | |
| 325 | N | A | -1.1964 | |
| 326 | G | A | -0.9201 | |
| 327 | W | A | 0.4870 | |
| 328 | Q | A | 0.0644 | |
| 329 | V | A | 1.3299 | |
| 330 | P | A | 0.5822 | |
| 331 | A | A | 0.8128 | |
| 332 | Y | A | 1.2477 | |
| 333 | G | A | 0.9880 | |
| 334 | M | A | 1.5035 | |
| 335 | Y | A | 1.1832 | |
| 336 | G | A | -0.0850 | |
| 337 | Q | A | -0.7312 | |
| 338 | A | A | -0.3244 | |
| 339 | W | A | 0.0905 | |
| 340 | N | A | -1.4909 | |
| 341 | Q | A | -2.2782 | |
| 342 | Q | A | -1.8664 | |
| 343 | G | A | -0.5995 | |
| 344 | F | A | 0.5735 | |
| 345 | N | A | -0.9982 | |
| 346 | Q | A | -1.7323 | |
| 347 | T | A | -1.5944 | |
| 348 | Q | A | -1.6339 | |
| 349 | S | A | -0.9165 | |
| 350 | S | A | -0.6147 | |
| 351 | A | A | 0.0203 | |
| 352 | P | A | 0.5572 | |
| 353 | W | A | 1.4768 | |
| 354 | M | A | 1.2892 | |
| 355 | G | A | -0.0386 | |
| 356 | P | A | -0.6024 | |
| 357 | N | A | -0.9549 | |
| 358 | Y | A | 0.7589 | |
| 359 | G | A | 0.6049 | |
| 360 | V | A | 1.1992 | |
| 361 | Q | A | -0.6178 | |
| 362 | P | A | -0.8395 | |
| 363 | P | A | -1.2992 | |
| 364 | Q | A | -1.8614 | |
| 365 | G | A | -1.9206 | |
| 366 | Q | A | -2.3964 | |
| 367 | N | A | -2.2452 | |
| 368 | G | A | -1.3348 | |
| 369 | S | A | 0.0881 | |
| 370 | M | A | 1.6485 | |
| 371 | L | A | 1.6891 | |
| 372 | P | A | -0.1736 | |
| 373 | N | A | -1.7600 | |
| 374 | Q | A | -2.0953 | |
| 375 | P | A | -1.2680 | |
| 376 | S | A | -0.5198 | |
| 377 | G | A | -0.3796 | |
| 378 | Y | A | 0.4830 | |
| 379 | R | A | -0.4427 | |
| 380 | V | A | 1.0815 | |
| 381 | A | A | 0.3873 | |
| 382 | G | A | 0.0436 | |
| 383 | Y | A | 0.2050 | |
| 384 | E | A | -1.5881 | |
| 385 | T | A | -1.2319 | |
| 386 | Q | A | -1.6451 |
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 | -0.4366 | 5.1273 | View | CSV | PDB |
| 4.5 | -0.4951 | 5.1273 | View | CSV | PDB |
| 5.0 | -0.5648 | 5.1273 | View | CSV | PDB |
| 5.5 | -0.6315 | 5.1273 | View | CSV | PDB |
| 6.0 | -0.6814 | 5.1273 | View | CSV | PDB |
| 6.5 | -0.7052 | 5.1273 | View | CSV | PDB |
| 7.0 | -0.7029 | 5.1273 | View | CSV | PDB |
| 7.5 | -0.6828 | 5.1273 | View | CSV | PDB |
| 8.0 | -0.653 | 5.1273 | View | CSV | PDB |
| 8.5 | -0.6163 | 5.1273 | View | CSV | PDB |
| 9.0 | -0.5726 | 5.1273 | 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