| Chain sequence(s) | MMEGLDDGPDFLSEEDRGLKAINVDLQSDAALQVDISDALSERDRVKFTVHTKSSLPNFKQNEFSVVRQHEEFIWLHDSFVENEDYAGYIIPPAPPRPDFDASREKLQKLGEGEGSMTKEEFTKMKQELEAEYLAIFKKTVAMHEVFLCRVAAHPILRKDLNFHVFLEYNQDLSVRGKNKKEKLEDFFKNMVKSADGVIVSGVKDVDDFFEHERTFLLEYHNRVKDASAKSDRMTRSHKSAADDYNRIGSSLYALGTQDSTDICKFFLKVSELFDKTRKIEARVSADEDLKLSDLLKYYLRESQAAKDLLYRRSRSLVDYENANKALDKARAKNKDVLQAETSQQLCCQKFEKISESAKQELIDFKTRRVAAFRKNLVELAELELKHAKGNLQLLQNCLAVLNGDT 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 globular. Max score is recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:29:45)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/d70fc569633baf/tmp/folded.pdb (00:29:45)
[INFO] Main: Simulation completed successfully. (00:31:55)
|
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 | 1.0062 | |
| 2 | M | A | 0.7637 | |
| 3 | E | A | -1.1087 | |
| 4 | G | A | -0.9800 | |
| 5 | L | A | -0.4531 | |
| 6 | D | A | -2.4518 | |
| 7 | D | A | -2.8967 | |
| 8 | G | A | -2.0816 | |
| 9 | P | A | -1.8765 | |
| 10 | D | A | -2.1296 | |
| 11 | F | A | -0.4650 | |
| 12 | L | A | -0.9058 | |
| 13 | S | A | -1.9336 | |
| 14 | E | A | -3.5109 | |
| 15 | E | A | -4.1875 | |
| 16 | D | A | -3.8624 | |
| 17 | R | A | -3.6344 | |
| 18 | G | A | -2.1574 | |
| 19 | L | A | -0.6517 | |
| 20 | K | A | -1.9373 | |
| 21 | A | A | -1.1868 | |
| 22 | I | A | 0.0000 | |
| 23 | N | A | -2.0989 | |
| 24 | V | A | 0.0000 | |
| 25 | D | A | -2.4413 | |
| 26 | L | A | -1.6079 | |
| 27 | Q | A | -1.9180 | |
| 28 | S | A | -1.5634 | |
| 29 | D | A | -1.4823 | |
| 30 | A | A | -0.8956 | |
| 31 | A | A | -0.7329 | |
| 32 | L | A | 0.0000 | |
| 33 | Q | A | -1.3949 | |
| 34 | V | A | 0.0000 | |
| 35 | D | A | -1.1354 | |
| 36 | I | A | 0.0000 | |
| 37 | S | A | -1.3280 | |
| 38 | D | A | -1.6003 | |
| 39 | A | A | -0.6933 | |
| 40 | L | A | -0.1630 | |
| 41 | S | A | -1.5732 | |
| 42 | E | A | -3.0706 | |
| 43 | R | A | -3.8197 | |
| 44 | D | A | -4.3580 | |
| 45 | R | A | -4.3046 | |
| 46 | V | A | 0.0000 | |
| 47 | K | A | -0.7849 | |
| 48 | F | A | 0.0000 | |
| 49 | T | A | -0.2030 | |
| 50 | V | A | 0.0000 | |
| 51 | H | A | -1.1742 | |
| 52 | T | A | 0.0000 | |
| 53 | K | A | -2.4737 | |
| 54 | S | A | 0.0000 | |
| 55 | S | A | -1.2693 | |
| 56 | L | A | -1.0652 | |
| 57 | P | A | -1.3502 | |
| 58 | N | A | -2.1455 | |
| 59 | F | A | -2.2704 | |
| 60 | K | A | -3.0068 | |
| 61 | Q | A | -3.4468 | |
| 62 | N | A | -3.4510 | |
| 63 | E | A | -3.4515 | |
| 64 | F | A | -1.8994 | |
| 65 | S | A | -0.5204 | |
| 66 | V | A | 0.0000 | |
| 67 | V | A | 0.5701 | |
| 68 | R | A | 0.0000 | |
| 69 | Q | A | -1.1180 | |
| 70 | H | A | -1.6166 | |
| 71 | E | A | -2.1611 | |
| 72 | E | A | 0.0000 | |
| 73 | F | A | 0.0000 | |
| 74 | I | A | -0.2718 | |
| 75 | W | A | -0.1972 | |
| 76 | L | A | 0.0000 | |
| 77 | H | A | -0.2065 | |
| 78 | D | A | -0.4179 | |
| 79 | S | A | 0.0000 | |
| 80 | F | A | 0.0000 | |
| 81 | V | A | -0.5865 | |
| 82 | E | A | -2.2688 | |
| 83 | N | A | -2.3502 | |
| 84 | E | A | -3.1898 | |
| 85 | D | A | -3.0785 | |
| 86 | Y | A | -1.3818 | |
| 87 | A | A | -1.6537 | |
| 88 | G | A | 0.0000 | |
| 89 | Y | A | -0.4732 | |
| 90 | I | A | 0.0000 | |
| 91 | I | A | 0.0000 | |
| 92 | P | A | 0.0000 | |
| 93 | P | A | -0.1583 | |
| 94 | A | A | -0.2780 | |
| 95 | P | A | 0.0000 | |
| 96 | P | A | -1.2913 | |
| 97 | R | A | -2.7220 | |
| 98 | P | A | -2.5529 | |
| 99 | D | A | -3.2125 | |
| 100 | F | A | 0.0000 | |
| 101 | D | A | -3.3058 | |
| 102 | A | A | -2.2398 | |
| 103 | S | A | 0.0000 | |
| 104 | R | A | -3.3046 | |
| 105 | E | A | -3.8427 | |
| 106 | K | A | -3.4675 | |
| 107 | L | A | -3.0923 | |
| 108 | Q | A | -3.5633 | |
| 109 | K | A | -4.0811 | |
| 110 | L | A | 0.0000 | |
| 111 | G | A | -3.0862 | |
| 112 | E | A | -3.5631 | |
| 113 | G | A | -2.5137 | |
| 114 | E | A | -3.1437 | |
| 115 | G | A | -1.8508 | |
| 116 | S | A | -1.3611 | |
| 117 | M | A | -1.4194 | |
| 118 | T | A | -2.3532 | |
| 119 | K | A | -3.5468 | |
| 120 | E | A | -3.7333 | |
| 121 | E | A | -3.6447 | |
| 122 | F | A | -2.8985 | |
| 123 | T | A | -3.1079 | |
| 124 | K | A | -3.8312 | |
| 125 | M | A | -2.4268 | |
| 126 | K | A | -2.8655 | |
| 127 | Q | A | -3.3718 | |
| 128 | E | A | -3.2804 | |
| 129 | L | A | 0.0000 | |
| 130 | E | A | -2.3317 | |
| 131 | A | A | -1.4727 | |
| 132 | E | A | -1.6010 | |
| 133 | Y | A | -1.1559 | |
| 134 | L | A | -0.0360 | |
| 135 | A | A | -0.2167 | |
| 136 | I | A | -0.4562 | |
| 137 | F | A | 0.0000 | |
| 138 | K | A | -1.4859 | |
| 139 | K | A | -1.1406 | |
| 140 | T | A | 0.0000 | |
| 141 | V | A | -0.9110 | |
| 142 | A | A | -1.0996 | |
| 143 | M | A | -0.5664 | |
| 144 | H | A | 0.0000 | |
| 145 | E | A | -0.5531 | |
| 146 | V | A | -0.3674 | |
| 147 | F | A | 0.0000 | |
| 148 | L | A | 0.0000 | |
| 149 | C | A | -0.3303 | |
| 150 | R | A | 0.0000 | |
| 151 | V | A | 0.0000 | |
| 152 | A | A | 0.0000 | |
| 153 | A | A | -0.5367 | |
| 154 | H | A | 0.0000 | |
| 155 | P | A | -0.4325 | |
| 156 | I | A | -0.0532 | |
| 157 | L | A | 0.0000 | |
| 158 | R | A | -0.8459 | |
| 159 | K | A | -1.5387 | |
| 160 | D | A | 0.0000 | |
| 161 | L | A | 1.0151 | |
| 162 | N | A | 0.3682 | |
| 163 | F | A | 0.0000 | |
| 164 | H | A | 0.0232 | |
| 165 | V | A | 0.7737 | |
| 166 | F | A | 0.0000 | |
| 167 | L | A | 0.0000 | |
| 168 | E | A | -0.7153 | |
| 169 | Y | A | -0.3966 | |
| 170 | N | A | -1.5646 | |
| 171 | Q | A | -2.2182 | |
| 172 | D | A | -2.2097 | |
| 173 | L | A | -1.1648 | |
| 174 | S | A | -1.4656 | |
| 175 | V | A | -1.3342 | |
| 176 | R | A | -2.4786 | |
| 177 | G | A | -2.6161 | |
| 178 | K | A | -3.6632 | |
| 179 | N | A | -3.6782 | |
| 180 | K | A | -4.0453 | |
| 181 | K | A | -3.8997 | |
| 182 | E | A | -3.4942 | |
| 183 | K | A | -3.6787 | |
| 184 | L | A | -2.1081 | |
| 185 | E | A | -2.6627 | |
| 186 | D | A | -1.7641 | |
| 187 | F | A | 0.4513 | |
| 188 | F | A | 0.9136 | |
| 189 | K | A | -1.0391 | |
| 190 | N | A | -0.3334 | |
| 191 | M | A | 0.9302 | |
| 192 | V | A | 1.2195 | |
| 193 | K | A | -0.1691 | |
| 194 | S | A | 0.3847 | |
| 195 | A | A | 1.0237 | |
| 196 | D | A | 0.0000 | |
| 197 | G | A | 1.1359 | |
| 198 | V | A | 2.3341 | |
| 199 | I | A | 2.3619 | |
| 200 | V | A | 0.8474 | |
| 201 | S | A | 0.5675 | |
| 202 | G | A | 0.3038 | |
| 203 | V | A | -0.0097 | |
| 204 | K | A | -1.4071 | |
| 205 | D | A | -0.9310 | |
| 206 | V | A | 0.3523 | |
| 207 | D | A | -1.2412 | |
| 208 | D | A | -2.0487 | |
| 209 | F | A | -1.2318 | |
| 210 | F | A | 0.0000 | |
| 211 | E | A | -1.7107 | |
| 212 | H | A | -1.7008 | |
| 213 | E | A | 0.0000 | |
| 214 | R | A | -1.2335 | |
| 215 | T | A | -0.5705 | |
| 216 | F | A | 0.0589 | |
| 217 | L | A | 0.0000 | |
| 218 | L | A | -0.5781 | |
| 219 | E | A | -1.8774 | |
| 220 | Y | A | -1.5504 | |
| 221 | H | A | 0.0000 | |
| 222 | N | A | -3.3252 | |
| 223 | R | A | -3.7031 | |
| 224 | V | A | 0.0000 | |
| 225 | K | A | -3.8443 | |
| 226 | D | A | -3.8099 | |
| 227 | A | A | -2.9015 | |
| 228 | S | A | 0.0000 | |
| 229 | A | A | -2.5861 | |
| 230 | K | A | -3.1959 | |
| 231 | S | A | 0.0000 | |
| 232 | D | A | -2.3126 | |
| 233 | R | A | -3.3054 | |
| 234 | M | A | -2.1587 | |
| 235 | T | A | 0.0000 | |
| 236 | R | A | -3.3928 | |
| 237 | S | A | -2.3179 | |
| 238 | H | A | -2.3024 | |
| 239 | K | A | -3.1577 | |
| 240 | S | A | -2.4351 | |
| 241 | A | A | -2.1891 | |
| 242 | A | A | 0.0000 | |
| 243 | D | A | -3.5399 | |
| 244 | D | A | -2.8307 | |
| 245 | Y | A | -2.1715 | |
| 246 | N | A | -3.0039 | |
| 247 | R | A | -2.7241 | |
| 248 | I | A | -0.7815 | |
| 249 | G | A | 0.0000 | |
| 250 | S | A | -0.6078 | |
| 251 | S | A | 0.3074 | |
| 252 | L | A | 1.0380 | |
| 253 | Y | A | 1.0859 | |
| 254 | A | A | 1.0034 | |
| 255 | L | A | 0.9965 | |
| 256 | G | A | 0.0000 | |
| 257 | T | A | -0.6581 | |
| 258 | Q | A | -1.6800 | |
| 259 | D | A | -2.5423 | |
| 260 | S | A | -1.7739 | |
| 261 | T | A | -1.2998 | |
| 262 | D | A | -1.3754 | |
| 263 | I | A | 0.8798 | |
| 264 | C | A | 0.0000 | |
| 265 | K | A | -1.0381 | |
| 266 | F | A | 0.8521 | |
| 267 | F | A | 1.0299 | |
| 268 | L | A | 0.5312 | |
| 269 | K | A | 0.0901 | |
| 270 | V | A | 0.2905 | |
| 271 | S | A | 0.0000 | |
| 272 | E | A | -1.7686 | |
| 273 | L | A | -1.0308 | |
| 274 | F | A | -1.3115 | |
| 275 | D | A | -2.6509 | |
| 276 | K | A | -2.0906 | |
| 277 | T | A | 0.0000 | |
| 278 | R | A | -2.9228 | |
| 279 | K | A | -2.2344 | |
| 280 | I | A | 0.0000 | |
| 281 | E | A | -1.5871 | |
| 282 | A | A | -1.5985 | |
| 283 | R | A | -1.4755 | |
| 284 | V | A | -1.2355 | |
| 285 | S | A | 0.0000 | |
| 286 | A | A | -0.8208 | |
| 287 | D | A | -0.5762 | |
| 288 | E | A | 0.0000 | |
| 289 | D | A | -0.7588 | |
| 290 | L | A | -0.2240 | |
| 291 | K | A | -0.4432 | |
| 292 | L | A | -0.1067 | |
| 293 | S | A | 0.0000 | |
| 294 | D | A | 0.0000 | |
| 295 | L | A | 0.0000 | |
| 296 | L | A | 0.0000 | |
| 297 | K | A | -1.4971 | |
| 298 | Y | A | 0.0000 | |
| 299 | Y | A | 0.0000 | |
| 300 | L | A | -1.6355 | |
| 301 | R | A | -1.2826 | |
| 302 | E | A | 0.0000 | |
| 303 | S | A | 0.0000 | |
| 304 | Q | A | -1.0286 | |
| 305 | A | A | -0.7343 | |
| 306 | A | A | 0.0000 | |
| 307 | K | A | -1.1425 | |
| 308 | D | A | -1.2464 | |
| 309 | L | A | 0.0000 | |
| 310 | L | A | 0.0000 | |
| 311 | Y | A | -0.8107 | |
| 312 | R | A | -0.8503 | |
| 313 | R | A | 0.0000 | |
| 314 | S | A | -0.4221 | |
| 315 | R | A | -0.7079 | |
| 316 | S | A | 0.0000 | |
| 317 | L | A | -0.8578 | |
| 318 | V | A | 0.0000 | |
| 319 | D | A | -1.4128 | |
| 320 | Y | A | -1.3258 | |
| 321 | E | A | -1.7989 | |
| 322 | N | A | -2.1105 | |
| 323 | A | A | 0.0000 | |
| 324 | N | A | -2.6749 | |
| 325 | K | A | -3.3532 | |
| 326 | A | A | -2.7797 | |
| 327 | L | A | -3.3939 | |
| 328 | D | A | -4.2431 | |
| 329 | K | A | -4.4140 | |
| 330 | A | A | 0.0000 | |
| 331 | R | A | -4.5211 | |
| 332 | A | A | -3.1490 | |
| 333 | K | A | -3.9494 | |
| 334 | N | A | -3.9829 | |
| 335 | K | A | -4.0514 | |
| 336 | D | A | -3.4633 | |
| 337 | V | A | -2.5294 | |
| 338 | L | A | -0.5059 | |
| 339 | Q | A | -1.7390 | |
| 340 | A | A | -2.3133 | |
| 341 | E | A | -2.0764 | |
| 342 | T | A | -0.7850 | |
| 343 | S | A | -0.5884 | |
| 344 | Q | A | -1.4957 | |
| 345 | Q | A | -1.3579 | |
| 346 | L | A | 0.2009 | |
| 347 | C | A | -0.7946 | |
| 348 | C | A | -1.1450 | |
| 349 | Q | A | -1.7812 | |
| 350 | K | A | -2.1632 | |
| 351 | F | A | -1.7792 | |
| 352 | E | A | -2.7596 | |
| 353 | K | A | -3.4700 | |
| 354 | I | A | 0.0000 | |
| 355 | S | A | -2.5533 | |
| 356 | E | A | -3.2799 | |
| 357 | S | A | -2.1832 | |
| 358 | A | A | 0.0000 | |
| 359 | K | A | -1.9571 | |
| 360 | Q | A | -2.0395 | |
| 361 | E | A | -1.2903 | |
| 362 | L | A | 0.0000 | |
| 363 | I | A | -0.3702 | |
| 364 | D | A | -0.8549 | |
| 365 | F | A | 0.0000 | |
| 366 | K | A | -0.3115 | |
| 367 | T | A | 0.0634 | |
| 368 | R | A | -0.3927 | |
| 369 | R | A | 0.0000 | |
| 370 | V | A | 0.9806 | |
| 371 | A | A | -0.2594 | |
| 372 | A | A | 0.0000 | |
| 373 | F | A | 0.0905 | |
| 374 | R | A | -1.1140 | |
| 375 | K | A | -1.1971 | |
| 376 | N | A | 0.0000 | |
| 377 | L | A | -0.0405 | |
| 378 | V | A | -0.3915 | |
| 379 | E | A | -1.5299 | |
| 380 | L | A | 0.0000 | |
| 381 | A | A | -0.9543 | |
| 382 | E | A | -2.0829 | |
| 383 | L | A | -1.8435 | |
| 384 | E | A | -2.0549 | |
| 385 | L | A | -1.0154 | |
| 386 | K | A | -2.3209 | |
| 387 | H | A | 0.0000 | |
| 388 | A | A | -1.2493 | |
| 389 | K | A | -1.8973 | |
| 390 | G | A | -1.1270 | |
| 391 | N | A | -0.9818 | |
| 392 | L | A | -0.1335 | |
| 393 | Q | A | -1.4733 | |
| 394 | L | A | 0.0000 | |
| 395 | L | A | -0.0345 | |
| 396 | Q | A | -0.9010 | |
| 397 | N | A | -1.2156 | |
| 398 | C | A | 0.0000 | |
| 399 | L | A | 0.4186 | |
| 400 | A | A | -0.6136 | |
| 401 | V | A | -0.1013 | |
| 402 | L | A | 0.0186 | |
| 403 | N | A | -1.1606 | |
| 404 | G | A | -1.3198 | |
| 405 | D | A | -2.0666 | |
| 406 | T | A | -0.8158 |
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 | -1.1411 | 2.7542 | View | CSV | PDB |
| 4.5 | -1.2629 | 2.6725 | View | CSV | PDB |
| 5.0 | -1.4117 | 2.6762 | View | CSV | PDB |
| 5.5 | -1.5606 | 2.6859 | View | CSV | PDB |
| 6.0 | -1.6794 | 2.7056 | View | CSV | PDB |
| 6.5 | -1.7455 | 2.7354 | View | CSV | PDB |
| 7.0 | -1.7577 | 2.7711 | View | CSV | PDB |
| 7.5 | -1.7325 | 2.8092 | View | CSV | PDB |
| 8.0 | -1.6859 | 3.0178 | View | CSV | PDB |
| 8.5 | -1.623 | 3.3373 | View | CSV | PDB |
| 9.0 | -1.5408 | 3.669 | 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