| Chain sequence(s) | MASDSGGPGVLSASERDRQYCELCGKMENLLRCGRCRSSFYCCKEHQRQDWKKHKLVCQGGEAPRAQPAPAQPRVAPPPGGAPGAARAGGAARRGDSAAASRVPGPEDAAQARSGPGPAEPGSEDPPLSRSPGPERASLCPAGGGPGEALSPGGGLRPNGQTKPLPALKLALEYIVPCMNKHGICVVDDFLGRETGQQIGDEVRALHDTGKFTDGQLVSQKSDSSKDIRGDQITWIEGKEPGCETIGLLMSSMDDLIRHCSGKLGNYRINGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAITVWYFDADERARAKVKYLTGEKGVRVELKPNSVSKDV 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. (00:00:06)
[INFO] FoldX: Starting FoldX energy minimization (00:00:06)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:18:53)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/f1c61d1671c0f0/tmp/folded.pdb (00:18:53)
[INFO] Main: Simulation completed successfully. (00:25:15)
|
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 | 0.8489 | |
| 2 | A | A | 0.0024 | |
| 3 | S | A | -0.9114 | |
| 4 | D | A | -2.0666 | |
| 5 | S | A | -1.5237 | |
| 6 | G | A | -1.4610 | |
| 7 | G | A | -1.0063 | |
| 8 | P | A | -0.1990 | |
| 9 | G | A | 0.2960 | |
| 10 | V | A | 1.4962 | |
| 11 | L | A | 0.6146 | |
| 12 | S | A | -0.2384 | |
| 13 | A | A | -1.0187 | |
| 14 | S | A | -1.8489 | |
| 15 | E | A | -2.3594 | |
| 16 | R | A | -2.9913 | |
| 17 | D | A | -3.0143 | |
| 18 | R | A | -3.1921 | |
| 19 | Q | A | -2.8543 | |
| 20 | Y | A | 0.0000 | |
| 21 | C | A | 0.0000 | |
| 22 | E | A | -0.3184 | |
| 23 | L | A | -0.2234 | |
| 24 | C | A | -0.2606 | |
| 25 | G | A | 0.0000 | |
| 26 | K | A | -2.2961 | |
| 27 | M | A | -2.0905 | |
| 28 | E | A | -2.4912 | |
| 29 | N | A | -1.9623 | |
| 30 | L | A | -1.3074 | |
| 31 | L | A | -1.1673 | |
| 32 | R | A | -2.4903 | |
| 33 | C | A | 0.0000 | |
| 34 | G | A | -2.1855 | |
| 35 | R | A | -3.3245 | |
| 36 | C | A | -2.7509 | |
| 37 | R | A | -2.6030 | |
| 38 | S | A | -1.8409 | |
| 39 | S | A | 0.0000 | |
| 40 | F | A | 0.0000 | |
| 41 | Y | A | 0.0000 | |
| 42 | C | A | -1.3554 | |
| 43 | C | A | -1.2955 | |
| 44 | K | A | -2.7008 | |
| 45 | E | A | -2.3830 | |
| 46 | H | A | -1.6493 | |
| 47 | Q | A | -2.3416 | |
| 48 | R | A | -2.9690 | |
| 49 | Q | A | -2.0176 | |
| 50 | D | A | 0.0000 | |
| 51 | W | A | -1.4920 | |
| 52 | K | A | -2.3122 | |
| 53 | K | A | -1.4154 | |
| 54 | H | A | 0.0000 | |
| 55 | K | A | -1.2793 | |
| 56 | L | A | 0.7112 | |
| 57 | V | A | 0.4321 | |
| 58 | C | A | 0.0000 | |
| 59 | Q | A | -2.0249 | |
| 60 | G | A | -2.4680 | |
| 61 | G | A | -2.3556 | |
| 62 | E | A | -2.8421 | |
| 63 | A | A | -1.5942 | |
| 64 | P | A | -1.8439 | |
| 65 | R | A | -2.6443 | |
| 66 | A | A | -1.5477 | |
| 67 | Q | A | -1.8879 | |
| 68 | P | A | -1.0766 | |
| 69 | A | A | -0.6222 | |
| 70 | P | A | -0.7604 | |
| 71 | A | A | -0.9380 | |
| 72 | Q | A | -1.6018 | |
| 73 | P | A | -1.3018 | |
| 74 | R | A | -1.4180 | |
| 75 | V | A | 0.6235 | |
| 76 | A | A | 0.2386 | |
| 77 | P | A | -0.2576 | |
| 78 | P | A | -0.4595 | |
| 79 | P | A | -0.7477 | |
| 80 | G | A | -0.9184 | |
| 81 | G | A | -0.7913 | |
| 82 | A | A | -0.4813 | |
| 83 | P | A | -0.5783 | |
| 84 | G | A | -0.5369 | |
| 85 | A | A | -0.5426 | |
| 86 | A | A | -0.8801 | |
| 87 | R | A | -1.8746 | |
| 88 | A | A | -1.2415 | |
| 89 | G | A | -1.0507 | |
| 90 | G | A | -0.6330 | |
| 91 | A | A | -0.6348 | |
| 92 | A | A | -1.3294 | |
| 93 | R | A | -2.8701 | |
| 94 | R | A | -3.4269 | |
| 95 | G | A | -2.8105 | |
| 96 | D | A | -2.5613 | |
| 97 | S | A | -1.1244 | |
| 98 | A | A | -0.3951 | |
| 99 | A | A | 0.0258 | |
| 100 | A | A | -0.3704 | |
| 101 | S | A | -0.7513 | |
| 102 | R | A | -1.1428 | |
| 103 | V | A | 0.6070 | |
| 104 | P | A | 0.0385 | |
| 105 | G | A | -0.6992 | |
| 106 | P | A | -1.9016 | |
| 107 | E | A | -2.8885 | |
| 108 | D | A | -2.6634 | |
| 109 | A | A | -1.5341 | |
| 110 | A | A | -0.8644 | |
| 111 | Q | A | -1.5084 | |
| 112 | A | A | -1.5337 | |
| 113 | R | A | -2.2570 | |
| 114 | S | A | -1.3640 | |
| 115 | G | A | -1.1503 | |
| 116 | P | A | -0.8034 | |
| 117 | G | A | -0.8168 | |
| 118 | P | A | -0.9163 | |
| 119 | A | A | -1.1683 | |
| 120 | E | A | -2.0986 | |
| 121 | P | A | -1.3923 | |
| 122 | G | A | -1.5469 | |
| 123 | S | A | -1.9616 | |
| 124 | E | A | -2.9540 | |
| 125 | D | A | -2.8923 | |
| 126 | P | A | -1.3529 | |
| 127 | P | A | -0.0724 | |
| 128 | L | A | 0.8951 | |
| 129 | S | A | -0.4451 | |
| 130 | R | A | -1.8533 | |
| 131 | S | A | -1.5370 | |
| 132 | P | A | -1.2778 | |
| 133 | G | A | -1.5418 | |
| 134 | P | A | -1.8594 | |
| 135 | E | A | -2.9766 | |
| 136 | R | A | -2.6658 | |
| 137 | A | A | -0.9308 | |
| 138 | S | A | 0.0329 | |
| 139 | L | A | 1.5275 | |
| 140 | C | A | 1.2987 | |
| 141 | P | A | 0.4176 | |
| 142 | A | A | 0.0439 | |
| 143 | G | A | -0.7712 | |
| 144 | G | A | -1.0312 | |
| 145 | G | A | -1.0189 | |
| 146 | P | A | -1.2252 | |
| 147 | G | A | -1.4543 | |
| 148 | E | A | -1.7540 | |
| 149 | A | A | -0.2943 | |
| 150 | L | A | 0.9139 | |
| 151 | S | A | 0.0403 | |
| 152 | P | A | -0.3962 | |
| 153 | G | A | -0.6460 | |
| 154 | G | A | -0.8550 | |
| 155 | G | A | -0.6328 | |
| 156 | L | A | -0.2285 | |
| 157 | R | A | -2.0795 | |
| 158 | P | A | -1.7016 | |
| 159 | N | A | -2.2963 | |
| 160 | G | A | -2.0556 | |
| 161 | Q | A | -2.4569 | |
| 162 | T | A | -2.0746 | |
| 163 | K | A | -2.2401 | |
| 164 | P | A | -1.0809 | |
| 165 | L | A | 0.2229 | |
| 166 | P | A | 0.0055 | |
| 167 | A | A | 0.1800 | |
| 168 | L | A | 0.4549 | |
| 169 | K | A | -0.5201 | |
| 170 | L | A | 0.0307 | |
| 171 | A | A | 0.0000 | |
| 172 | L | A | -0.1925 | |
| 173 | E | A | -1.2699 | |
| 174 | Y | A | 0.0225 | |
| 175 | I | A | 0.0000 | |
| 176 | V | A | -0.7430 | |
| 177 | P | A | -1.1515 | |
| 178 | C | A | -0.9863 | |
| 179 | M | A | 0.0000 | |
| 180 | N | A | -2.4266 | |
| 181 | K | A | -2.6277 | |
| 182 | H | A | -2.0530 | |
| 183 | G | A | 0.0000 | |
| 184 | I | A | 0.0000 | |
| 185 | C | A | 0.0000 | |
| 186 | V | A | 0.1648 | |
| 187 | V | A | 0.0000 | |
| 188 | D | A | -2.3122 | |
| 189 | D | A | -3.0139 | |
| 190 | F | A | -1.1442 | |
| 191 | L | A | -1.0624 | |
| 192 | G | A | -2.5305 | |
| 193 | R | A | -3.4023 | |
| 194 | E | A | -3.1823 | |
| 195 | T | A | -1.9324 | |
| 196 | G | A | 0.0000 | |
| 197 | Q | A | -2.6997 | |
| 198 | Q | A | -2.9793 | |
| 199 | I | A | 0.0000 | |
| 200 | G | A | 0.0000 | |
| 201 | D | A | -2.2658 | |
| 202 | E | A | -1.9921 | |
| 203 | V | A | 0.0000 | |
| 204 | R | A | -2.0233 | |
| 205 | A | A | -1.7511 | |
| 206 | L | A | -1.6457 | |
| 207 | H | A | -2.1067 | |
| 208 | D | A | -2.5316 | |
| 209 | T | A | -1.7473 | |
| 210 | G | A | -1.9327 | |
| 211 | K | A | -2.1870 | |
| 212 | F | A | -1.4350 | |
| 213 | T | A | -1.3877 | |
| 214 | D | A | -2.1017 | |
| 215 | G | A | 0.0000 | |
| 216 | Q | A | -1.4248 | |
| 217 | L | A | -0.2402 | |
| 218 | V | A | 0.9841 | |
| 219 | S | A | -0.6323 | |
| 220 | Q | A | -2.1755 | |
| 221 | K | A | -2.5327 | |
| 222 | S | A | -2.6159 | |
| 223 | D | A | -2.9972 | |
| 224 | S | A | -2.4626 | |
| 225 | S | A | -2.7043 | |
| 226 | K | A | -3.1035 | |
| 227 | D | A | -2.4090 | |
| 228 | I | A | -0.6214 | |
| 229 | R | A | 0.0000 | |
| 230 | G | A | -1.4492 | |
| 231 | D | A | 0.0000 | |
| 232 | Q | A | -1.4935 | |
| 233 | I | A | 0.0000 | |
| 234 | T | A | -0.6417 | |
| 235 | W | A | -0.5527 | |
| 236 | I | A | 0.0000 | |
| 237 | E | A | -2.5588 | |
| 238 | G | A | 0.0000 | |
| 239 | K | A | -2.9200 | |
| 240 | E | A | -2.3070 | |
| 241 | P | A | -1.5181 | |
| 242 | G | A | -1.5649 | |
| 243 | C | A | 0.0000 | |
| 244 | E | A | -2.6137 | |
| 245 | T | A | 0.0000 | |
| 246 | I | A | 0.0000 | |
| 247 | G | A | -1.1395 | |
| 248 | L | A | 0.3498 | |
| 249 | L | A | 0.0000 | |
| 250 | M | A | 0.0000 | |
| 251 | S | A | 0.0410 | |
| 252 | S | A | -0.1545 | |
| 253 | M | A | 0.0000 | |
| 254 | D | A | 0.0000 | |
| 255 | D | A | -1.0833 | |
| 256 | L | A | 0.0000 | |
| 257 | I | A | 0.0000 | |
| 258 | R | A | -1.6971 | |
| 259 | H | A | -0.9319 | |
| 260 | C | A | 0.0000 | |
| 261 | S | A | -1.8413 | |
| 262 | G | A | -1.9308 | |
| 263 | K | A | -1.8588 | |
| 264 | L | A | 0.0000 | |
| 265 | G | A | -2.0658 | |
| 266 | N | A | -2.2218 | |
| 267 | Y | A | -2.0817 | |
| 268 | R | A | -2.8714 | |
| 269 | I | A | -2.0777 | |
| 270 | N | A | -2.7161 | |
| 271 | G | A | 0.0000 | |
| 272 | R | A | 0.0000 | |
| 273 | T | A | 0.0000 | |
| 274 | K | A | -0.9882 | |
| 275 | A | A | 0.0000 | |
| 276 | M | A | 0.0000 | |
| 277 | V | A | 0.0000 | |
| 278 | A | A | 0.0000 | |
| 279 | C | A | 0.0000 | |
| 280 | Y | A | 0.0000 | |
| 281 | P | A | -0.4548 | |
| 282 | G | A | 0.0000 | |
| 283 | N | A | -1.2395 | |
| 284 | G | A | -0.4545 | |
| 285 | T | A | -0.7512 | |
| 286 | G | A | -0.3087 | |
| 287 | Y | A | 0.2135 | |
| 288 | V | A | 0.7632 | |
| 289 | R | A | -0.2204 | |
| 290 | H | A | -0.1532 | |
| 291 | V | A | -0.6675 | |
| 292 | D | A | -0.7526 | |
| 293 | N | A | 0.0000 | |
| 294 | P | A | -1.0759 | |
| 295 | N | A | -0.8611 | |
| 296 | G | A | -1.1403 | |
| 297 | D | A | 0.0000 | |
| 298 | G | A | 0.0000 | |
| 299 | R | A | -0.5203 | |
| 300 | C | A | 0.0000 | |
| 301 | V | A | 0.0000 | |
| 302 | T | A | 0.0000 | |
| 303 | C | A | 0.0000 | |
| 304 | I | A | 0.2430 | |
| 305 | Y | A | 0.0000 | |
| 306 | Y | A | 0.0000 | |
| 307 | L | A | 0.0000 | |
| 308 | N | A | 0.0000 | |
| 309 | K | A | -2.4030 | |
| 310 | D | A | -2.5953 | |
| 311 | W | A | -1.7442 | |
| 312 | D | A | -1.5853 | |
| 313 | A | A | -1.0054 | |
| 314 | K | A | -1.5094 | |
| 315 | V | A | 0.7197 | |
| 316 | S | A | 0.2356 | |
| 317 | G | A | 0.0000 | |
| 318 | G | A | 0.0000 | |
| 319 | I | A | -0.6436 | |
| 320 | L | A | 0.0000 | |
| 321 | R | A | 0.0000 | |
| 322 | I | A | 0.0000 | |
| 323 | F | A | 0.0000 | |
| 324 | P | A | 0.0000 | |
| 325 | E | A | -2.9639 | |
| 326 | G | A | -1.9537 | |
| 327 | K | A | -2.2107 | |
| 328 | A | A | -1.6672 | |
| 329 | Q | A | -1.6453 | |
| 330 | F | A | -0.9159 | |
| 331 | A | A | -0.5192 | |
| 332 | D | A | -0.8488 | |
| 333 | I | A | 0.0000 | |
| 334 | E | A | -1.1770 | |
| 335 | P | A | 0.0000 | |
| 336 | K | A | -2.0390 | |
| 337 | F | A | -1.8189 | |
| 338 | D | A | 0.0000 | |
| 339 | R | A | 0.0000 | |
| 340 | L | A | 0.0000 | |
| 341 | L | A | 0.0000 | |
| 342 | F | A | 0.0000 | |
| 343 | F | A | 0.0000 | |
| 344 | W | A | 0.0000 | |
| 345 | S | A | 0.0000 | |
| 346 | D | A | -1.5747 | |
| 347 | R | A | -2.7354 | |
| 348 | R | A | -2.4052 | |
| 349 | N | A | 0.0000 | |
| 350 | P | A | -1.2636 | |
| 351 | H | A | 0.0000 | |
| 352 | E | A | 0.0674 | |
| 353 | V | A | 0.0000 | |
| 354 | Q | A | 0.0000 | |
| 355 | P | A | -0.0286 | |
| 356 | A | A | 0.0000 | |
| 357 | Y | A | 0.3529 | |
| 358 | A | A | 0.1168 | |
| 359 | T | A | -0.1422 | |
| 360 | R | A | 0.0000 | |
| 361 | Y | A | 0.0000 | |
| 362 | A | A | 0.0000 | |
| 363 | I | A | 0.0000 | |
| 364 | T | A | 0.0000 | |
| 365 | V | A | 0.0000 | |
| 366 | W | A | 0.0000 | |
| 367 | Y | A | 0.0000 | |
| 368 | F | A | 0.0000 | |
| 369 | D | A | 0.0000 | |
| 370 | A | A | -1.8127 | |
| 371 | D | A | -2.1742 | |
| 372 | E | A | -1.9229 | |
| 373 | R | A | -1.6346 | |
| 374 | A | A | -1.4713 | |
| 375 | R | A | -2.0946 | |
| 376 | A | A | 0.0000 | |
| 377 | K | A | -0.3639 | |
| 378 | V | A | 0.7786 | |
| 379 | K | A | -0.7529 | |
| 380 | Y | A | 0.8323 | |
| 381 | L | A | 1.7712 | |
| 382 | T | A | 0.1394 | |
| 383 | G | A | -0.9855 | |
| 384 | E | A | -2.5254 | |
| 385 | K | A | -2.9752 | |
| 386 | G | A | -1.6037 | |
| 387 | V | A | -0.5080 | |
| 388 | R | A | -2.0067 | |
| 389 | V | A | 0.0000 | |
| 390 | E | A | -0.2445 | |
| 391 | L | A | -0.1118 | |
| 392 | K | A | -0.2488 | |
| 393 | P | A | -0.4471 | |
| 394 | N | A | -0.4384 | |
| 395 | S | A | 0.0456 | |
| 396 | V | A | 0.5750 | |
| 397 | S | A | -0.9585 | |
| 398 | K | A | -2.5822 | |
| 399 | D | A | -2.6931 | |
| 400 | V | A | -1.8542 |
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 | -0.7478 | 3.79 | View | CSV | PDB |
| 4.5 | -0.814 | 3.79 | View | CSV | PDB |
| 5.0 | -0.8926 | 3.79 | View | CSV | PDB |
| 5.5 | -0.9703 | 3.79 | View | CSV | PDB |
| 6.0 | -1.033 | 3.79 | View | CSV | PDB |
| 6.5 | -1.068 | 3.79 | View | CSV | PDB |
| 7.0 | -1.0739 | 3.79 | View | CSV | PDB |
| 7.5 | -1.0604 | 3.79 | View | CSV | PDB |
| 8.0 | -1.0361 | 3.79 | View | CSV | PDB |
| 8.5 | -1.003 | 3.79 | View | CSV | PDB |
| 9.0 | -0.9597 | 3.79 | 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