| Chain sequence(s) |
A: MAAPAAEAPKSAVKVVLEELEKKEKILVVQTAPSVRVAIGEEFGMEPGTDSTGKMVAALRRLGFDYVFDTNFGADLTIMEEGSEFLERLEKGDLEDLPMFTSCCPGWVNMVEKSYPELRTRLSSAKSPQGMLSAMVKTYFAKKLGVDPEDIFHVSIMPCTAKKDEIKRPQQKIKLEDGREIQTTDVVLTTRELGKLIRMKKIPFTNLPEEEYDAPLGTSTGAAALFGVTGGVMEAALRTAYELKTGKALPKIVFEEVRGLKGVREAEIDLDGKKIRIAVVNGLANARNLIEKILRREVKYHFVEIMACPGGCIGGGGQPESRDPEILRKRAEAIYTIDERMTLRKSHENPAIKKLYEEYLEHPLSHKAHELLHTTYEDRSRKKRLAKKSAWSHPQFEK
input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| alphaCutter usage | No |
| 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 globular. Max score is recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:52)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/214183961579ef8/tmp/folded.pdb (00:11:52)
[INFO] Main: Simulation completed successfully. (00:15:07)
|
The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan4D score | mutation |
|---|---|---|---|---|
| 1 | M | A | 1.0616 | |
| 2 | A | A | 0.5429 | |
| 3 | A | A | 0.2571 | |
| 4 | P | A | -0.2980 | |
| 5 | A | A | -0.4946 | |
| 6 | A | A | -0.8747 | |
| 7 | E | A | -2.1265 | |
| 8 | A | A | -1.3916 | |
| 9 | P | A | -1.5233 | |
| 10 | K | A | -2.3696 | |
| 11 | S | A | -1.3432 | |
| 12 | A | A | -0.7955 | |
| 13 | V | A | 0.0000 | |
| 14 | K | A | -1.5945 | |
| 15 | V | A | -0.9649 | |
| 16 | V | A | 0.0000 | |
| 17 | L | A | -1.3770 | |
| 18 | E | A | -2.5422 | |
| 19 | E | A | -2.9277 | |
| 20 | L | A | 0.0000 | |
| 21 | E | A | -3.8317 | |
| 22 | K | A | -4.4939 | |
| 23 | K | A | -4.5827 | |
| 24 | E | A | -4.0609 | |
| 25 | K | A | -3.2889 | |
| 26 | I | A | -1.6212 | |
| 27 | L | A | 0.0000 | |
| 28 | V | A | 0.0000 | |
| 29 | V | A | 0.0000 | |
| 30 | Q | A | 0.0000 | |
| 31 | T | A | 0.0000 | |
| 32 | A | A | 0.0000 | |
| 33 | P | A | 0.0000 | |
| 34 | S | A | 0.0000 | |
| 35 | V | A | 0.0000 | |
| 36 | R | A | 0.0000 | |
| 37 | V | A | 0.0000 | |
| 38 | A | A | 0.0000 | |
| 39 | I | A | 0.0000 | |
| 40 | G | A | 0.0000 | |
| 41 | E | A | -1.2862 | |
| 42 | E | A | -1.2972 | |
| 43 | F | A | -0.5072 | |
| 44 | G | A | -0.8810 | |
| 45 | M | A | -1.1550 | |
| 46 | E | A | -2.1296 | |
| 47 | P | A | -1.5986 | |
| 48 | G | A | -1.3583 | |
| 49 | T | A | -1.1690 | |
| 50 | D | A | -0.9192 | |
| 51 | S | A | 0.0000 | |
| 52 | T | A | -0.9732 | |
| 53 | G | A | -1.8098 | |
| 54 | K | A | -1.6606 | |
| 55 | M | A | 0.0000 | |
| 56 | V | A | 0.0000 | |
| 57 | A | A | 0.0000 | |
| 58 | A | A | 0.0000 | |
| 59 | L | A | 0.0000 | |
| 60 | R | A | -1.4623 | |
| 61 | R | A | -1.5036 | |
| 62 | L | A | 0.0000 | |
| 63 | G | A | -1.5796 | |
| 64 | F | A | 0.0000 | |
| 65 | D | A | -2.1202 | |
| 66 | Y | A | -0.6609 | |
| 67 | V | A | 0.0000 | |
| 68 | F | A | 0.0000 | |
| 69 | D | A | 0.0000 | |
| 70 | T | A | 0.0000 | |
| 71 | N | A | 0.0000 | |
| 72 | F | A | 0.0000 | |
| 73 | G | A | 0.0000 | |
| 74 | A | A | 0.0000 | |
| 75 | D | A | 0.0000 | |
| 76 | L | A | 0.0000 | |
| 77 | T | A | 0.0000 | |
| 78 | I | A | 0.0000 | |
| 79 | M | A | 0.0000 | |
| 80 | E | A | 0.0000 | |
| 81 | E | A | 0.0000 | |
| 82 | G | A | 0.0000 | |
| 83 | S | A | -0.3460 | |
| 84 | E | A | 0.0000 | |
| 85 | F | A | 0.0000 | |
| 86 | L | A | 0.0000 | |
| 87 | E | A | -2.5732 | |
| 88 | R | A | -2.5877 | |
| 89 | L | A | 0.0000 | |
| 90 | E | A | -3.3702 | |
| 91 | K | A | -3.5722 | |
| 92 | G | A | -3.0280 | |
| 93 | D | A | -2.9550 | |
| 94 | L | A | 0.0000 | |
| 95 | E | A | -3.4279 | |
| 96 | D | A | -3.2907 | |
| 97 | L | A | -1.8367 | |
| 98 | P | A | 0.0000 | |
| 99 | M | A | 0.0000 | |
| 100 | F | A | 0.0000 | |
| 101 | T | A | 0.0000 | |
| 102 | S | A | 0.0000 | |
| 103 | C | A | 0.0948 | |
| 104 | C | A | 0.1212 | |
| 105 | P | A | 0.0000 | |
| 106 | G | A | -0.0593 | |
| 107 | W | A | 0.0000 | |
| 108 | V | A | 0.0000 | |
| 109 | N | A | -0.5646 | |
| 110 | M | A | 0.0000 | |
| 111 | V | A | 0.0000 | |
| 112 | E | A | 0.0000 | |
| 113 | K | A | -1.7150 | |
| 114 | S | A | -1.2437 | |
| 115 | Y | A | 0.0000 | |
| 116 | P | A | -1.6500 | |
| 117 | E | A | -2.1574 | |
| 118 | L | A | 0.0000 | |
| 119 | R | A | -1.3507 | |
| 120 | T | A | -0.8546 | |
| 121 | R | A | -0.7246 | |
| 122 | L | A | 0.0000 | |
| 123 | S | A | 0.0000 | |
| 124 | S | A | -0.2075 | |
| 125 | A | A | 0.0000 | |
| 126 | K | A | 0.0000 | |
| 127 | S | A | 0.0000 | |
| 128 | P | A | 0.0000 | |
| 129 | Q | A | 0.0000 | |
| 130 | G | A | 0.0000 | |
| 131 | M | A | 0.0000 | |
| 132 | L | A | 0.0000 | |
| 133 | S | A | 0.0000 | |
| 134 | A | A | 0.0000 | |
| 135 | M | A | 0.0000 | |
| 136 | V | A | 0.0000 | |
| 137 | K | A | 0.0000 | |
| 138 | T | A | -1.1080 | |
| 139 | Y | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | A | A | 0.0000 | |
| 142 | K | A | -2.5242 | |
| 143 | K | A | -2.3224 | |
| 144 | L | A | -0.9843 | |
| 145 | G | A | -1.2889 | |
| 146 | V | A | -1.0944 | |
| 147 | D | A | -1.6626 | |
| 148 | P | A | -1.5779 | |
| 149 | E | A | -2.3055 | |
| 150 | D | A | -2.5089 | |
| 151 | I | A | 0.0000 | |
| 152 | F | A | 0.0000 | |
| 153 | H | A | 0.0000 | |
| 154 | V | A | 0.0000 | |
| 155 | S | A | 0.0000 | |
| 156 | I | A | 0.0000 | |
| 157 | M | A | 0.0000 | |
| 158 | P | A | 0.0000 | |
| 159 | C | A | -0.1158 | |
| 160 | T | A | -0.3601 | |
| 161 | A | A | -0.3916 | |
| 162 | K | A | 0.0000 | |
| 163 | K | A | -0.9581 | |
| 164 | D | A | -1.3251 | |
| 165 | E | A | 0.0000 | |
| 166 | I | A | -1.2975 | |
| 167 | K | A | -2.2506 | |
| 168 | R | A | 0.0000 | |
| 169 | P | A | -1.3202 | |
| 170 | Q | A | -0.9768 | |
| 171 | Q | A | 0.0000 | |
| 172 | K | A | -2.3719 | |
| 173 | I | A | 0.0000 | |
| 174 | K | A | -3.9216 | |
| 175 | L | A | -3.1829 | |
| 176 | E | A | -3.3909 | |
| 177 | D | A | -3.4245 | |
| 178 | G | A | -2.8725 | |
| 179 | R | A | -3.0801 | |
| 180 | E | A | -3.6683 | |
| 181 | I | A | 0.0000 | |
| 182 | Q | A | -2.1846 | |
| 183 | T | A | 0.0000 | |
| 184 | T | A | 0.0000 | |
| 185 | D | A | -0.7904 | |
| 186 | V | A | -0.2313 | |
| 187 | V | A | 0.0000 | |
| 188 | L | A | 0.0000 | |
| 189 | T | A | 0.0000 | |
| 190 | T | A | 0.0000 | |
| 191 | R | A | -1.5918 | |
| 192 | E | A | -1.1753 | |
| 193 | L | A | 0.0000 | |
| 194 | G | A | 0.0000 | |
| 195 | K | A | -1.8332 | |
| 196 | L | A | 0.0000 | |
| 197 | I | A | 0.0000 | |
| 198 | R | A | -2.0567 | |
| 199 | M | A | -1.1423 | |
| 200 | K | A | -1.9799 | |
| 201 | K | A | -2.4179 | |
| 202 | I | A | -1.5473 | |
| 203 | P | A | -1.2581 | |
| 204 | F | A | 0.0000 | |
| 205 | T | A | -0.7502 | |
| 206 | N | A | -1.6355 | |
| 207 | L | A | 0.0000 | |
| 208 | P | A | -1.5375 | |
| 209 | E | A | -2.7286 | |
| 210 | E | A | -2.2973 | |
| 211 | E | A | -2.4296 | |
| 212 | Y | A | -0.9277 | |
| 213 | D | A | -0.8476 | |
| 214 | A | A | -0.2944 | |
| 215 | P | A | -0.4597 | |
| 216 | L | A | 0.0000 | |
| 217 | G | A | -0.3954 | |
| 218 | T | A | -0.3125 | |
| 219 | S | A | -0.2498 | |
| 220 | T | A | 0.0000 | |
| 221 | G | A | 0.0000 | |
| 222 | A | A | 0.0000 | |
| 223 | A | A | 0.0000 | |
| 224 | A | A | 0.0000 | |
| 225 | L | A | 0.0000 | |
| 226 | F | A | 0.0000 | |
| 227 | G | A | 0.0000 | |
| 228 | V | A | 0.0000 | |
| 229 | T | A | 0.0000 | |
| 230 | G | A | 0.0000 | |
| 231 | G | A | 0.0000 | |
| 232 | V | A | 0.0000 | |
| 233 | M | A | 0.0000 | |
| 234 | E | A | 0.0000 | |
| 235 | A | A | 0.0000 | |
| 236 | A | A | 0.0000 | |
| 237 | L | A | 0.0000 | |
| 238 | R | A | 0.0000 | |
| 239 | T | A | 0.0000 | |
| 240 | A | A | 0.0000 | |
| 241 | Y | A | 0.0000 | |
| 242 | E | A | -1.0192 | |
| 243 | L | A | -0.1943 | |
| 244 | K | A | -1.2089 | |
| 245 | T | A | -1.4759 | |
| 246 | G | A | -1.3308 | |
| 247 | K | A | -2.1667 | |
| 248 | A | A | -1.0007 | |
| 249 | L | A | -0.8339 | |
| 250 | P | A | -1.0749 | |
| 251 | K | A | -1.5997 | |
| 252 | I | A | -0.4632 | |
| 253 | V | A | -0.8309 | |
| 254 | F | A | 0.0000 | |
| 255 | E | A | -2.8144 | |
| 256 | E | A | -3.3257 | |
| 257 | V | A | 0.0000 | |
| 258 | R | A | -1.5240 | |
| 259 | G | A | -1.3269 | |
| 260 | L | A | -0.4824 | |
| 261 | K | A | -1.4622 | |
| 262 | G | A | -0.7201 | |
| 263 | V | A | -0.8059 | |
| 264 | R | A | 0.0000 | |
| 265 | E | A | -2.6020 | |
| 266 | A | A | -2.7472 | |
| 267 | E | A | -3.3942 | |
| 268 | I | A | -2.5134 | |
| 269 | D | A | -3.1704 | |
| 270 | L | A | 0.0000 | |
| 271 | D | A | -3.2516 | |
| 272 | G | A | -2.5955 | |
| 273 | K | A | -3.2495 | |
| 274 | K | A | -3.6221 | |
| 275 | I | A | 0.0000 | |
| 276 | R | A | -2.6404 | |
| 277 | I | A | 0.0000 | |
| 278 | A | A | 0.0000 | |
| 279 | V | A | 0.0000 | |
| 280 | V | A | 0.0000 | |
| 281 | N | A | 0.0000 | |
| 282 | G | A | -0.2384 | |
| 283 | L | A | -0.0497 | |
| 284 | A | A | -0.5449 | |
| 285 | N | A | -0.9993 | |
| 286 | A | A | 0.0000 | |
| 287 | R | A | -1.7394 | |
| 288 | N | A | -2.1045 | |
| 289 | L | A | 0.0000 | |
| 290 | I | A | 0.0000 | |
| 291 | E | A | -2.3972 | |
| 292 | K | A | -3.3184 | |
| 293 | I | A | 0.0000 | |
| 294 | L | A | -2.1942 | |
| 295 | R | A | -3.6770 | |
| 296 | R | A | -4.2994 | |
| 297 | E | A | -3.7945 | |
| 298 | V | A | -2.5858 | |
| 299 | K | A | -3.3153 | |
| 300 | Y | A | 0.0000 | |
| 301 | H | A | -1.7973 | |
| 302 | F | A | 0.0000 | |
| 303 | V | A | 0.0000 | |
| 304 | E | A | 0.0000 | |
| 305 | I | A | 0.0000 | |
| 306 | M | A | 0.0000 | |
| 307 | A | A | 0.1413 | |
| 308 | C | A | 0.0667 | |
| 309 | P | A | -0.2608 | |
| 310 | G | A | 0.0000 | |
| 311 | G | A | 0.0000 | |
| 312 | C | A | 0.1112 | |
| 313 | I | A | 0.0000 | |
| 314 | G | A | -0.3783 | |
| 315 | G | A | 0.0000 | |
| 316 | G | A | -0.7629 | |
| 317 | G | A | 0.0000 | |
| 318 | Q | A | 0.0000 | |
| 319 | P | A | 0.0000 | |
| 320 | E | A | -2.5265 | |
| 321 | S | A | -2.0885 | |
| 322 | R | A | -2.5986 | |
| 323 | D | A | -1.9173 | |
| 324 | P | A | -1.4789 | |
| 325 | E | A | -1.7613 | |
| 326 | I | A | -1.6139 | |
| 327 | L | A | -0.8934 | |
| 328 | R | A | -1.8099 | |
| 329 | K | A | -2.0435 | |
| 330 | R | A | 0.0000 | |
| 331 | A | A | 0.0000 | |
| 332 | E | A | -1.8145 | |
| 333 | A | A | -1.2809 | |
| 334 | I | A | 0.0000 | |
| 335 | Y | A | -1.0361 | |
| 336 | T | A | -1.5498 | |
| 337 | I | A | 0.0000 | |
| 338 | D | A | 0.0000 | |
| 339 | E | A | -2.6046 | |
| 340 | R | A | -2.6377 | |
| 341 | M | A | -1.3033 | |
| 342 | T | A | -0.6713 | |
| 343 | L | A | -0.7963 | |
| 344 | R | A | -1.0770 | |
| 345 | K | A | -0.8479 | |
| 346 | S | A | 0.0000 | |
| 347 | H | A | -1.3489 | |
| 348 | E | A | -2.3106 | |
| 349 | N | A | 0.0000 | |
| 350 | P | A | -1.7226 | |
| 351 | A | A | -1.6325 | |
| 352 | I | A | 0.0000 | |
| 353 | K | A | -3.8416 | |
| 354 | K | A | -3.7210 | |
| 355 | L | A | 0.0000 | |
| 356 | Y | A | 0.0000 | |
| 357 | E | A | -4.3101 | |
| 358 | E | A | -3.6560 | |
| 359 | Y | A | -2.1937 | |
| 360 | L | A | 0.0000 | |
| 361 | E | A | -3.7500 | |
| 362 | H | A | -2.5354 | |
| 363 | P | A | -0.9836 | |
| 364 | L | A | -1.1229 | |
| 365 | S | A | 0.0000 | |
| 366 | H | A | -2.4937 | |
| 367 | K | A | -2.8350 | |
| 368 | A | A | 0.0000 | |
| 369 | H | A | -2.0694 | |
| 370 | E | A | -2.9717 | |
| 371 | L | A | 0.0000 | |
| 372 | L | A | 0.0000 | |
| 373 | H | A | 0.0000 | |
| 374 | T | A | -0.6050 | |
| 375 | T | A | -0.3513 | |
| 376 | Y | A | -0.5849 | |
| 377 | E | A | -1.3288 | |
| 378 | D | A | -2.0447 | |
| 379 | R | A | -2.0688 | |
| 380 | S | A | 0.0000 | |
| 381 | R | A | -3.1806 | |
| 382 | K | A | -3.0901 | |
| 383 | K | A | -2.9737 | |
| 384 | R | A | -2.7411 | |
| 385 | L | A | -1.2280 | |
| 386 | A | A | -1.5587 | |
| 387 | K | A | -2.4155 | |
| 388 | K | A | -1.9661 | |
| 389 | S | A | -0.9707 | |
| 390 | A | A | -0.6127 | |
| 391 | W | A | -0.0119 | |
| 392 | S | A | -0.7036 | |
| 393 | H | A | -1.2590 | |
| 394 | P | A | -1.2930 | |
| 395 | Q | A | -1.4079 | |
| 396 | F | A | -0.1157 | |
| 397 | E | A | -2.2544 | |
| 398 | K | A | -2.2903 |
Calculations for various pH values
This page contains details and comparisons for all models calculated at different pH points.
Please find suggestions on interpreting the results below. More details can be found in the Tutorial.
The input structure is globular. Max score is recommended for pH analysis.
pH |
Average A4D Score |
Max A4D Score |
|||
| 4.0 | -0.9618 | 2.8763 | View | CSV | PDB |
| 4.5 | -1.0325 | 2.8311 | View | CSV | PDB |
| 5.0 | -1.1237 | 2.7694 | View | CSV | PDB |
| 5.5 | -1.2146 | 2.7015 | View | CSV | PDB |
| 6.0 | -1.2809 | 2.6378 | View | CSV | PDB |
| 6.5 | -1.3041 | 2.5891 | View | CSV | PDB |
| 7.0 | -1.2817 | 2.5611 | View | CSV | PDB |
| 7.5 | -1.2266 | 2.5491 | View | CSV | PDB |
| 8.0 | -1.1538 | 2.5448 | View | CSV | PDB |
| 8.5 | -1.0717 | 2.7758 | View | CSV | PDB |
| 9.0 | -0.9838 | 3.0372 | 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