| Chain sequence(s) | MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELLFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAASI 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 (00:15:54)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/47c845aaaf492f/tmp/folded.pdb (00:15:54)
[INFO] Main: Simulation completed successfully. (00:23:04)
|
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 | 0.2705 | |
| 2 | P | A | -1.2130 | |
| 3 | K | A | -2.8429 | |
| 4 | K | A | -3.3323 | |
| 5 | K | A | -3.1586 | |
| 6 | P | A | -1.5590 | |
| 7 | T | A | -0.6402 | |
| 8 | P | A | 0.2924 | |
| 9 | I | A | 1.5187 | |
| 10 | Q | A | 0.0765 | |
| 11 | L | A | 0.7854 | |
| 12 | N | A | -0.7529 | |
| 13 | P | A | -0.8865 | |
| 14 | A | A | -0.7293 | |
| 15 | P | A | -1.4290 | |
| 16 | D | A | -2.2139 | |
| 17 | G | A | -1.3366 | |
| 18 | S | A | -0.3982 | |
| 19 | A | A | 0.3548 | |
| 20 | V | A | 0.9324 | |
| 21 | N | A | -0.7067 | |
| 22 | G | A | -0.9811 | |
| 23 | T | A | -0.9174 | |
| 24 | S | A | -1.0625 | |
| 25 | S | A | -1.3350 | |
| 26 | A | A | -1.5114 | |
| 27 | E | A | -2.5207 | |
| 28 | T | A | -2.0475 | |
| 29 | N | A | -2.4462 | |
| 30 | L | A | -1.9061 | |
| 31 | E | A | -3.2934 | |
| 32 | A | A | -2.7374 | |
| 33 | L | A | -2.6045 | |
| 34 | Q | A | -3.8104 | |
| 35 | K | A | -4.4960 | |
| 36 | K | A | -4.0827 | |
| 37 | L | A | 0.0000 | |
| 38 | E | A | -4.4190 | |
| 39 | E | A | -4.1405 | |
| 40 | L | A | -2.9364 | |
| 41 | E | A | -3.0027 | |
| 42 | L | A | -2.6524 | |
| 43 | D | A | -2.8431 | |
| 44 | E | A | -3.3743 | |
| 45 | Q | A | -2.6840 | |
| 46 | Q | A | -2.4130 | |
| 47 | R | A | -3.1334 | |
| 48 | K | A | -3.0448 | |
| 49 | R | A | -2.0298 | |
| 50 | L | A | 0.0000 | |
| 51 | E | A | -1.6284 | |
| 52 | A | A | -1.0756 | |
| 53 | F | A | 0.0000 | |
| 54 | L | A | -0.9382 | |
| 55 | T | A | -1.0684 | |
| 56 | Q | A | -1.6248 | |
| 57 | K | A | 0.0000 | |
| 58 | Q | A | -2.4277 | |
| 59 | K | A | -2.8835 | |
| 60 | V | A | 0.0000 | |
| 61 | G | A | -2.3187 | |
| 62 | E | A | -2.5606 | |
| 63 | L | A | -2.0536 | |
| 64 | K | A | -3.0015 | |
| 65 | D | A | -2.8519 | |
| 66 | D | A | -3.2701 | |
| 67 | D | A | -2.9995 | |
| 68 | F | A | -2.6721 | |
| 69 | E | A | -3.0738 | |
| 70 | K | A | -2.3291 | |
| 71 | I | A | -0.5811 | |
| 72 | S | A | -1.1029 | |
| 73 | E | A | -1.5534 | |
| 74 | L | A | -0.2635 | |
| 75 | G | A | -0.3380 | |
| 76 | A | A | -0.4102 | |
| 77 | G | A | -0.9936 | |
| 78 | N | A | -1.3271 | |
| 79 | G | A | -0.7747 | |
| 80 | G | A | -0.6376 | |
| 81 | V | A | -0.0400 | |
| 82 | V | A | 0.0577 | |
| 83 | F | A | -0.7647 | |
| 84 | K | A | -0.9409 | |
| 85 | V | A | 0.0000 | |
| 86 | S | A | -1.1645 | |
| 87 | H | A | 0.0000 | |
| 88 | K | A | -2.5402 | |
| 89 | P | A | -1.5354 | |
| 90 | S | A | -1.5308 | |
| 91 | G | A | -1.1068 | |
| 92 | L | A | -0.3637 | |
| 93 | V | A | 0.2380 | |
| 94 | M | A | 0.0000 | |
| 95 | A | A | 0.0000 | |
| 96 | R | A | 0.0000 | |
| 97 | K | A | 0.0633 | |
| 98 | L | A | 0.0122 | |
| 99 | I | A | 0.0000 | |
| 100 | H | A | -1.6657 | |
| 101 | L | A | -1.7366 | |
| 102 | E | A | -2.5905 | |
| 103 | I | A | -1.7299 | |
| 104 | K | A | -2.1375 | |
| 105 | P | A | -1.5704 | |
| 106 | A | A | -1.0143 | |
| 107 | I | A | -1.3033 | |
| 108 | R | A | -1.9811 | |
| 109 | N | A | -1.9986 | |
| 110 | Q | A | -2.1109 | |
| 111 | I | A | 0.0000 | |
| 112 | I | A | -1.4951 | |
| 113 | R | A | -2.7290 | |
| 114 | E | A | -2.0757 | |
| 115 | L | A | 0.0000 | |
| 116 | Q | A | -1.8520 | |
| 117 | V | A | -0.9242 | |
| 118 | L | A | 0.0000 | |
| 119 | H | A | -1.5755 | |
| 120 | E | A | -2.2911 | |
| 121 | C | A | 0.0000 | |
| 122 | N | A | -1.2243 | |
| 123 | S | A | 0.0000 | |
| 124 | P | A | 0.0000 | |
| 125 | Y | A | -0.0315 | |
| 126 | I | A | 0.0000 | |
| 127 | V | A | 0.0000 | |
| 128 | G | A | 0.0000 | |
| 129 | F | A | 0.0000 | |
| 130 | Y | A | 0.0000 | |
| 131 | G | A | -0.7598 | |
| 132 | A | A | -0.6448 | |
| 133 | F | A | -0.7290 | |
| 134 | Y | A | -0.8615 | |
| 135 | S | A | -1.7021 | |
| 136 | D | A | -2.4011 | |
| 137 | G | A | -1.9547 | |
| 138 | E | A | -1.7310 | |
| 139 | I | A | 0.0000 | |
| 140 | S | A | 0.0000 | |
| 141 | I | A | 0.0000 | |
| 142 | C | A | 0.0000 | |
| 143 | M | A | -0.0881 | |
| 144 | E | A | -0.1995 | |
| 145 | H | A | -0.2087 | |
| 146 | M | A | 0.0000 | |
| 147 | D | A | -0.7911 | |
| 148 | G | A | 0.0000 | |
| 149 | G | A | -0.3902 | |
| 150 | S | A | 0.0000 | |
| 151 | L | A | 0.0000 | |
| 152 | D | A | -1.5096 | |
| 153 | Q | A | -1.8085 | |
| 154 | V | A | 0.0000 | |
| 155 | L | A | 0.0000 | |
| 156 | K | A | -3.1078 | |
| 157 | K | A | -2.9225 | |
| 158 | A | A | -1.8342 | |
| 159 | G | A | -1.8042 | |
| 160 | R | A | -1.5514 | |
| 161 | I | A | 0.0000 | |
| 162 | P | A | -0.6584 | |
| 163 | E | A | -0.7943 | |
| 164 | Q | A | -1.9633 | |
| 165 | I | A | 0.0000 | |
| 166 | L | A | 0.0000 | |
| 167 | G | A | 0.0000 | |
| 168 | K | A | -1.2930 | |
| 169 | V | A | 0.0000 | |
| 170 | S | A | 0.0000 | |
| 171 | I | A | -0.5414 | |
| 172 | A | A | 0.0000 | |
| 173 | V | A | 0.0000 | |
| 174 | I | A | 0.0000 | |
| 175 | K | A | -0.8194 | |
| 176 | G | A | 0.0000 | |
| 177 | L | A | 0.0000 | |
| 178 | T | A | -1.6283 | |
| 179 | Y | A | -1.4890 | |
| 180 | L | A | 0.0000 | |
| 181 | R | A | -2.7197 | |
| 182 | E | A | -3.0559 | |
| 183 | K | A | -3.0561 | |
| 184 | H | A | -2.4021 | |
| 185 | K | A | -2.8071 | |
| 186 | I | A | -1.4653 | |
| 187 | M | A | -0.9074 | |
| 188 | H | A | 0.0000 | |
| 189 | R | A | -1.2727 | |
| 190 | D | A | -1.0655 | |
| 191 | V | A | 0.0000 | |
| 192 | K | A | -0.4820 | |
| 193 | P | A | 0.0000 | |
| 194 | S | A | -0.4659 | |
| 195 | N | A | 0.0000 | |
| 196 | I | A | 0.0000 | |
| 197 | L | A | -0.1154 | |
| 198 | V | A | 0.0000 | |
| 199 | N | A | 0.0000 | |
| 200 | S | A | 0.0000 | |
| 201 | R | A | -1.8854 | |
| 202 | G | A | -1.2412 | |
| 203 | E | A | -0.6828 | |
| 204 | I | A | 0.0000 | |
| 205 | K | A | 0.0000 | |
| 206 | L | A | 0.0000 | |
| 207 | C | A | 0.0000 | |
| 208 | D | A | -0.6725 | |
| 209 | F | A | 0.0000 | |
| 210 | G | A | -0.4690 | |
| 211 | V | A | -0.1766 | |
| 212 | S | A | 0.0000 | |
| 213 | G | A | -0.9799 | |
| 214 | Q | A | -1.0229 | |
| 215 | L | A | 0.0000 | |
| 216 | I | A | -0.3714 | |
| 217 | D | A | -1.7220 | |
| 218 | S | A | -1.0619 | |
| 219 | M | A | -0.8465 | |
| 220 | A | A | -0.6156 | |
| 221 | N | A | -1.0452 | |
| 222 | S | A | -0.3296 | |
| 223 | F | A | 0.3559 | |
| 224 | V | A | 1.3167 | |
| 225 | G | A | 0.1442 | |
| 226 | T | A | -0.2748 | |
| 227 | R | A | -0.1762 | |
| 228 | S | A | 0.2115 | |
| 229 | Y | A | -0.2772 | |
| 230 | M | A | -0.4945 | |
| 231 | S | A | 0.0000 | |
| 232 | P | A | 0.0000 | |
| 233 | E | A | 0.0000 | |
| 234 | R | A | -0.8603 | |
| 235 | L | A | -0.6789 | |
| 236 | Q | A | -1.4309 | |
| 237 | G | A | -1.1649 | |
| 238 | T | A | -0.9366 | |
| 239 | H | A | -0.9398 | |
| 240 | Y | A | -0.1036 | |
| 241 | S | A | -0.2035 | |
| 242 | V | A | 0.0000 | |
| 243 | Q | A | -0.5868 | |
| 244 | S | A | 0.0000 | |
| 245 | D | A | 0.0000 | |
| 246 | I | A | 0.0000 | |
| 247 | W | A | 0.0000 | |
| 248 | S | A | 0.0000 | |
| 249 | M | A | 0.0000 | |
| 250 | G | A | 0.0000 | |
| 251 | L | A | 0.0000 | |
| 252 | S | A | 0.0000 | |
| 253 | L | A | 0.0000 | |
| 254 | V | A | 0.0000 | |
| 255 | E | A | -0.4301 | |
| 256 | M | A | 0.0000 | |
| 257 | A | A | 0.0000 | |
| 258 | V | A | 0.0000 | |
| 259 | G | A | -1.0019 | |
| 260 | R | A | -0.7602 | |
| 261 | Y | A | -0.0314 | |
| 262 | P | A | 0.0000 | |
| 263 | I | A | 0.0000 | |
| 264 | P | A | -0.2121 | |
| 265 | P | A | -0.7610 | |
| 266 | P | A | 0.0000 | |
| 267 | D | A | -2.4368 | |
| 268 | A | A | -2.3091 | |
| 269 | K | A | -2.3306 | |
| 270 | E | A | 0.0000 | |
| 271 | L | A | 0.0000 | |
| 272 | E | A | -1.7418 | |
| 273 | L | A | 0.3137 | |
| 274 | L | A | 0.2678 | |
| 275 | F | A | 0.2261 | |
| 276 | G | A | -0.4842 | |
| 277 | C | A | -0.8125 | |
| 278 | Q | A | -1.9658 | |
| 279 | V | A | 0.0000 | |
| 280 | E | A | -2.9729 | |
| 281 | G | A | -3.1536 | |
| 282 | D | A | -2.9917 | |
| 283 | A | A | -2.1279 | |
| 284 | A | A | -1.6441 | |
| 285 | E | A | -2.3786 | |
| 286 | T | A | -1.4852 | |
| 287 | P | A | -1.4809 | |
| 288 | P | A | -2.0109 | |
| 289 | R | A | -2.6643 | |
| 290 | P | A | -2.1934 | |
| 291 | R | A | -2.8788 | |
| 292 | T | A | -1.7285 | |
| 293 | P | A | -1.3433 | |
| 294 | G | A | -1.1925 | |
| 295 | R | A | -1.2620 | |
| 296 | P | A | -0.1337 | |
| 297 | L | A | 1.0110 | |
| 298 | S | A | 0.5322 | |
| 299 | S | A | 0.6644 | |
| 300 | Y | A | 1.2623 | |
| 301 | G | A | 0.4272 | |
| 302 | M | A | 0.8527 | |
| 303 | D | A | -0.7148 | |
| 304 | S | A | -0.2504 | |
| 305 | R | A | -0.7961 | |
| 306 | P | A | -0.5295 | |
| 307 | P | A | -0.1790 | |
| 308 | M | A | 0.6358 | |
| 309 | A | A | 1.1243 | |
| 310 | I | A | 2.1187 | |
| 311 | F | A | 2.2567 | |
| 312 | E | A | 0.9423 | |
| 313 | L | A | 0.7799 | |
| 314 | L | A | 0.5858 | |
| 315 | D | A | -0.2032 | |
| 316 | Y | A | -0.1663 | |
| 317 | I | A | 0.0000 | |
| 318 | V | A | -0.8644 | |
| 319 | N | A | -1.4814 | |
| 320 | E | A | -1.0770 | |
| 321 | P | A | -0.8040 | |
| 322 | P | A | -0.7577 | |
| 323 | P | A | 0.0000 | |
| 324 | K | A | -1.7398 | |
| 325 | L | A | 0.0000 | |
| 326 | P | A | 0.0000 | |
| 327 | S | A | -0.8841 | |
| 328 | G | A | -0.4561 | |
| 329 | V | A | 0.2992 | |
| 330 | F | A | 0.4672 | |
| 331 | S | A | 0.4203 | |
| 332 | L | A | 0.9880 | |
| 333 | E | A | -0.3384 | |
| 334 | F | A | 0.0000 | |
| 335 | Q | A | -0.6793 | |
| 336 | D | A | -1.2263 | |
| 337 | F | A | 0.0000 | |
| 338 | V | A | 0.0000 | |
| 339 | N | A | -1.7264 | |
| 340 | K | A | -1.6442 | |
| 341 | C | A | 0.0000 | |
| 342 | L | A | 0.0000 | |
| 343 | I | A | -0.9905 | |
| 344 | K | A | -1.4603 | |
| 345 | N | A | -1.9332 | |
| 346 | P | A | -1.3575 | |
| 347 | A | A | -1.3670 | |
| 348 | E | A | -2.3763 | |
| 349 | R | A | 0.0000 | |
| 350 | A | A | 0.0000 | |
| 351 | D | A | -1.9908 | |
| 352 | L | A | 0.0000 | |
| 353 | K | A | -2.0888 | |
| 354 | Q | A | -1.7055 | |
| 355 | L | A | 0.0000 | |
| 356 | M | A | -0.5334 | |
| 357 | V | A | 0.6369 | |
| 358 | H | A | 0.0000 | |
| 359 | A | A | -0.5035 | |
| 360 | F | A | 0.0000 | |
| 361 | I | A | 0.0000 | |
| 362 | K | A | -2.1499 | |
| 363 | R | A | -2.3206 | |
| 364 | S | A | 0.0000 | |
| 365 | D | A | -3.1612 | |
| 366 | A | A | -2.2545 | |
| 367 | E | A | -3.0116 | |
| 368 | E | A | -3.1222 | |
| 369 | V | A | -2.1127 | |
| 370 | D | A | -2.4106 | |
| 371 | F | A | 0.0000 | |
| 372 | A | A | 0.0000 | |
| 373 | G | A | -1.1167 | |
| 374 | W | A | -0.4745 | |
| 375 | L | A | 0.0000 | |
| 376 | C | A | 0.0000 | |
| 377 | S | A | -0.4908 | |
| 378 | T | A | -0.6230 | |
| 379 | I | A | -0.7321 | |
| 380 | G | A | -0.7548 | |
| 381 | L | A | -0.6980 | |
| 382 | N | A | -1.8254 | |
| 383 | Q | A | -2.0313 | |
| 384 | P | A | -1.2857 | |
| 385 | S | A | -0.9123 | |
| 386 | T | A | -0.7982 | |
| 387 | P | A | -1.0203 | |
| 388 | T | A | -1.4744 | |
| 389 | H | A | -1.5775 | |
| 390 | A | A | -0.2930 | |
| 391 | A | A | 0.2107 | |
| 392 | S | A | 0.6472 | |
| 393 | I | A | 1.9340 |
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 | -0.5859 | 4.9906 | View | CSV | PDB |
| 4.5 | -0.6551 | 4.9353 | View | CSV | PDB |
| 5.0 | -0.7415 | 4.8601 | View | CSV | PDB |
| 5.5 | -0.8275 | 4.7719 | View | CSV | PDB |
| 6.0 | -0.8936 | 4.6799 | View | CSV | PDB |
| 6.5 | -0.926 | 4.5928 | View | CSV | PDB |
| 7.0 | -0.9236 | 4.519 | View | CSV | PDB |
| 7.5 | -0.8966 | 4.4624 | View | CSV | PDB |
| 8.0 | -0.8557 | 4.4194 | View | CSV | PDB |
| 8.5 | -0.8056 | 4.387 | View | CSV | PDB |
| 9.0 | -0.7471 | 4.366 | 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