| Chain sequence(s) |
A: GRSDAYTQVDNFLHAYARGGDELVNGHPSYTVDQAAEQILREQASWQKAPGDSVLTLSYSFLTKPNDFFNTPWKYVSDIYSLGKFSAFSAQQQAQAKLSLQSWSDVTNIHFVDAGQGDQGDLTFGNFSSSVGGAAFAFLPDVPDALKGQSWYLINSSYSANVNPANGNYGRQTLTHEIGHTLGLSHPGDYNAGEGDPTYADATYAEDTRAYSVMSYWEEQNTGQDFKGAYSSAPLLDDIAAIQKLYGANLTTRTGDTVYGFNSNTERDFYSATSSSSKLVFSVWDAGGNDTLDFSGFSQNQKINLNEKALSDVGGLKGNVSIAAGVTVENAIGGSGSDLLIGNDVANVLKGGAGNDILYGGLGADQLWGGAGADTFVYGDIAESSAAAPDTLRDFVSGQDKIDLSGLDAFVNGGLVLQYVDAFAGKAGQAILSYDAASKAGSLAIDFSGDAHADFAINLIGQATQADIVV
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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[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 (00:04:23)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/79e923c3fe1a188/tmp/folded.pdb (00:04:23)
[INFO] Main: Simulation completed successfully. (00:09:16)
|
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 | G | A | -1.1799 | |
| 2 | R | A | -2.1875 | |
| 3 | S | A | -1.6812 | |
| 4 | D | A | -2.4281 | |
| 5 | A | A | -1.2934 | |
| 6 | Y | A | -1.4263 | |
| 7 | T | A | -1.7360 | |
| 8 | Q | A | -1.4442 | |
| 9 | V | A | 0.0000 | |
| 10 | D | A | -1.3776 | |
| 11 | N | A | -1.7067 | |
| 12 | F | A | 0.0000 | |
| 13 | L | A | -0.3944 | |
| 14 | H | A | -1.1043 | |
| 15 | A | A | -0.6021 | |
| 16 | Y | A | -0.1448 | |
| 17 | A | A | -0.1567 | |
| 18 | R | A | -0.8171 | |
| 19 | G | A | -1.1712 | |
| 20 | G | A | -1.4696 | |
| 21 | D | A | -2.4210 | |
| 22 | E | A | -2.1298 | |
| 23 | L | A | -0.0272 | |
| 24 | V | A | -0.2539 | |
| 25 | N | A | -1.0255 | |
| 26 | G | A | -0.7721 | |
| 27 | H | A | 0.0000 | |
| 28 | P | A | -0.4607 | |
| 29 | S | A | 0.0000 | |
| 30 | Y | A | -0.9557 | |
| 31 | T | A | -1.2940 | |
| 32 | V | A | 0.0000 | |
| 33 | D | A | -2.7612 | |
| 34 | Q | A | -2.3166 | |
| 35 | A | A | 0.0000 | |
| 36 | A | A | 0.0000 | |
| 37 | E | A | -2.9914 | |
| 38 | Q | A | 0.0000 | |
| 39 | I | A | 0.0000 | |
| 40 | L | A | -1.4964 | |
| 41 | R | A | -1.7070 | |
| 42 | E | A | -2.5027 | |
| 43 | Q | A | -2.4416 | |
| 44 | A | A | 0.0000 | |
| 45 | S | A | -1.1640 | |
| 46 | W | A | -0.9204 | |
| 47 | Q | A | -1.5520 | |
| 48 | K | A | -1.6024 | |
| 49 | A | A | -1.1014 | |
| 50 | P | A | -1.0253 | |
| 51 | G | A | -1.0432 | |
| 52 | D | A | -1.1838 | |
| 53 | S | A | -0.8705 | |
| 54 | V | A | -0.7168 | |
| 55 | L | A | 0.0000 | |
| 56 | T | A | -0.6200 | |
| 57 | L | A | 0.0000 | |
| 58 | S | A | -0.5999 | |
| 59 | Y | A | 0.0000 | |
| 60 | S | A | 0.0000 | |
| 61 | F | A | 0.0000 | |
| 62 | L | A | 0.0000 | |
| 63 | T | A | -1.5483 | |
| 64 | K | A | -2.1502 | |
| 65 | P | A | -2.0236 | |
| 66 | N | A | -2.0542 | |
| 67 | D | A | -2.4280 | |
| 68 | F | A | 0.0000 | |
| 69 | F | A | -1.3566 | |
| 70 | N | A | -1.8058 | |
| 71 | T | A | -1.0098 | |
| 72 | P | A | 0.0000 | |
| 73 | W | A | 0.0819 | |
| 74 | K | A | -1.4197 | |
| 75 | Y | A | -0.4095 | |
| 76 | V | A | 0.1080 | |
| 77 | S | A | -0.5828 | |
| 78 | D | A | -1.2314 | |
| 79 | I | A | 0.0000 | |
| 80 | Y | A | 0.8040 | |
| 81 | S | A | -0.0286 | |
| 82 | L | A | 0.0000 | |
| 83 | G | A | -1.0448 | |
| 84 | K | A | -1.7686 | |
| 85 | F | A | -1.1661 | |
| 86 | S | A | -0.7917 | |
| 87 | A | A | -0.5783 | |
| 88 | F | A | 0.0000 | |
| 89 | S | A | -0.4249 | |
| 90 | A | A | -0.4806 | |
| 91 | Q | A | -0.9113 | |
| 92 | Q | A | 0.0000 | |
| 93 | Q | A | -0.5461 | |
| 94 | A | A | -0.4528 | |
| 95 | Q | A | -0.8741 | |
| 96 | A | A | 0.0000 | |
| 97 | K | A | -1.0429 | |
| 98 | L | A | -0.6115 | |
| 99 | S | A | 0.0000 | |
| 100 | L | A | 0.0000 | |
| 101 | Q | A | -0.9725 | |
| 102 | S | A | 0.0000 | |
| 103 | W | A | 0.0000 | |
| 104 | S | A | 0.0000 | |
| 105 | D | A | 0.0000 | |
| 106 | V | A | 0.0000 | |
| 107 | T | A | 0.0000 | |
| 108 | N | A | -0.3933 | |
| 109 | I | A | 0.0000 | |
| 110 | H | A | -0.8962 | |
| 111 | F | A | -0.3479 | |
| 112 | V | A | 0.2516 | |
| 113 | D | A | -1.4022 | |
| 114 | A | A | -1.4035 | |
| 115 | G | A | -1.4505 | |
| 116 | Q | A | -2.1232 | |
| 117 | G | A | -2.2067 | |
| 118 | D | A | -3.1082 | |
| 119 | Q | A | -2.7055 | |
| 120 | G | A | -1.8709 | |
| 121 | D | A | -1.6559 | |
| 122 | L | A | 0.0000 | |
| 123 | T | A | 0.0000 | |
| 124 | F | A | 0.0000 | |
| 125 | G | A | 0.0000 | |
| 126 | N | A | 0.0000 | |
| 127 | F | A | 0.0000 | |
| 128 | S | A | -0.6728 | |
| 129 | S | A | -0.5636 | |
| 130 | S | A | -0.0953 | |
| 131 | V | A | 0.2361 | |
| 132 | G | A | -0.3858 | |
| 133 | G | A | -0.4712 | |
| 134 | A | A | -0.0749 | |
| 135 | A | A | 0.0817 | |
| 136 | F | A | 0.2381 | |
| 137 | A | A | 0.1193 | |
| 138 | F | A | 0.0000 | |
| 139 | L | A | -0.6968 | |
| 140 | P | A | 0.0000 | |
| 141 | D | A | -2.3183 | |
| 142 | V | A | -1.0542 | |
| 143 | P | A | -1.3687 | |
| 144 | D | A | -2.2857 | |
| 145 | A | A | -1.2447 | |
| 146 | L | A | 0.0000 | |
| 147 | K | A | -1.3964 | |
| 148 | G | A | 0.0000 | |
| 149 | Q | A | 0.0000 | |
| 150 | S | A | 0.0000 | |
| 151 | W | A | 0.0000 | |
| 152 | Y | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | I | A | 0.0520 | |
| 155 | N | A | -0.5186 | |
| 156 | S | A | -0.3780 | |
| 157 | S | A | -0.2462 | |
| 158 | Y | A | 0.1761 | |
| 159 | S | A | -0.1221 | |
| 160 | A | A | -0.0743 | |
| 161 | N | A | 0.0000 | |
| 162 | V | A | -0.0683 | |
| 163 | N | A | -1.3047 | |
| 164 | P | A | 0.0000 | |
| 165 | A | A | -1.1271 | |
| 166 | N | A | -1.6429 | |
| 167 | G | A | -1.1982 | |
| 168 | N | A | -0.8671 | |
| 169 | Y | A | -0.2233 | |
| 170 | G | A | 0.0000 | |
| 171 | R | A | 0.0000 | |
| 172 | Q | A | 0.0000 | |
| 173 | T | A | 0.0000 | |
| 174 | L | A | 0.0000 | |
| 175 | T | A | 0.0000 | |
| 176 | H | A | 0.0000 | |
| 177 | E | A | 0.0000 | |
| 178 | I | A | 0.0000 | |
| 179 | G | A | 0.0000 | |
| 180 | H | A | -0.0400 | |
| 181 | T | A | 0.0000 | |
| 182 | L | A | 0.0000 | |
| 183 | G | A | 0.0000 | |
| 184 | L | A | 0.0000 | |
| 185 | S | A | 0.0000 | |
| 186 | H | A | -0.3690 | |
| 187 | P | A | 0.0000 | |
| 188 | G | A | 0.0000 | |
| 189 | D | A | -2.1291 | |
| 190 | Y | A | -0.5152 | |
| 191 | N | A | -1.1554 | |
| 192 | A | A | -1.3662 | |
| 193 | G | A | -2.4591 | |
| 194 | E | A | -3.2489 | |
| 195 | G | A | -2.3945 | |
| 196 | D | A | -2.8497 | |
| 197 | P | A | -2.2636 | |
| 198 | T | A | -1.0972 | |
| 199 | Y | A | 0.0000 | |
| 200 | A | A | -1.1606 | |
| 201 | D | A | -2.6141 | |
| 202 | A | A | -1.3304 | |
| 203 | T | A | -0.8062 | |
| 204 | Y | A | 0.0000 | |
| 205 | A | A | 0.0000 | |
| 206 | E | A | 0.0000 | |
| 207 | D | A | 0.0000 | |
| 208 | T | A | 0.0000 | |
| 209 | R | A | -0.6739 | |
| 210 | A | A | 0.0000 | |
| 211 | Y | A | 0.0000 | |
| 212 | S | A | 0.0000 | |
| 213 | V | A | 0.0000 | |
| 214 | M | A | 0.0000 | |
| 215 | S | A | 0.0000 | |
| 216 | Y | A | 0.4302 | |
| 217 | W | A | -0.5982 | |
| 218 | E | A | -2.1978 | |
| 219 | E | A | 0.0000 | |
| 220 | Q | A | -2.5119 | |
| 221 | N | A | -1.7435 | |
| 222 | T | A | -1.1950 | |
| 223 | G | A | -1.4415 | |
| 224 | Q | A | 0.0000 | |
| 225 | D | A | -2.2602 | |
| 226 | F | A | 0.0000 | |
| 227 | K | A | -2.4235 | |
| 228 | G | A | -1.6451 | |
| 229 | A | A | -1.2005 | |
| 230 | Y | A | -0.6303 | |
| 231 | S | A | 0.0000 | |
| 232 | S | A | 0.0000 | |
| 233 | A | A | 0.0000 | |
| 234 | P | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | L | A | 0.0000 | |
| 237 | D | A | 0.0000 | |
| 238 | D | A | 0.0000 | |
| 239 | I | A | 0.0000 | |
| 240 | A | A | -0.9700 | |
| 241 | A | A | 0.0000 | |
| 242 | I | A | 0.0000 | |
| 243 | Q | A | -0.5095 | |
| 244 | K | A | -1.1445 | |
| 245 | L | A | -0.2192 | |
| 246 | Y | A | -0.3567 | |
| 247 | G | A | -0.1891 | |
| 248 | A | A | 0.0889 | |
| 249 | N | A | 0.0000 | |
| 250 | L | A | 1.3641 | |
| 251 | T | A | 0.4996 | |
| 252 | T | A | 0.0000 | |
| 253 | R | A | -0.6781 | |
| 254 | T | A | -0.8352 | |
| 255 | G | A | -1.8572 | |
| 256 | D | A | -2.7873 | |
| 257 | T | A | 0.0000 | |
| 258 | V | A | -0.9619 | |
| 259 | Y | A | 0.0000 | |
| 260 | G | A | 0.0000 | |
| 261 | F | A | -0.6129 | |
| 262 | N | A | -1.4763 | |
| 263 | S | A | -1.5673 | |
| 264 | N | A | -2.3506 | |
| 265 | T | A | 0.0000 | |
| 266 | E | A | -2.4683 | |
| 267 | R | A | -1.8297 | |
| 268 | D | A | -1.4234 | |
| 269 | F | A | 0.0000 | |
| 270 | Y | A | 0.0000 | |
| 271 | S | A | -1.1575 | |
| 272 | A | A | 0.0000 | |
| 273 | T | A | -0.6299 | |
| 274 | S | A | -0.5181 | |
| 275 | S | A | -0.7709 | |
| 276 | S | A | -0.8332 | |
| 277 | S | A | -1.0771 | |
| 278 | K | A | -2.0674 | |
| 279 | L | A | 0.0000 | |
| 280 | V | A | 0.0000 | |
| 281 | F | A | 0.0000 | |
| 282 | S | A | 0.0000 | |
| 283 | V | A | 0.0000 | |
| 284 | W | A | 0.0000 | |
| 285 | D | A | 0.0000 | |
| 286 | A | A | 0.2201 | |
| 287 | G | A | -0.7908 | |
| 288 | G | A | -1.8685 | |
| 289 | N | A | -2.3094 | |
| 290 | D | A | 0.0000 | |
| 291 | T | A | -0.4614 | |
| 292 | L | A | 0.0000 | |
| 293 | D | A | 0.0000 | |
| 294 | F | A | 0.0000 | |
| 295 | S | A | -0.3550 | |
| 296 | G | A | -0.5212 | |
| 297 | F | A | 0.0000 | |
| 298 | S | A | -1.0028 | |
| 299 | Q | A | -1.4444 | |
| 300 | N | A | -1.9587 | |
| 301 | Q | A | 0.0000 | |
| 302 | K | A | -1.1213 | |
| 303 | I | A | 0.0000 | |
| 304 | N | A | 0.0000 | |
| 305 | L | A | 0.0000 | |
| 306 | N | A | -1.3874 | |
| 307 | E | A | -2.0345 | |
| 308 | K | A | -1.8365 | |
| 309 | A | A | -0.9808 | |
| 310 | L | A | 0.0000 | |
| 311 | S | A | 0.0000 | |
| 312 | D | A | 0.0000 | |
| 313 | V | A | 0.0000 | |
| 314 | G | A | 0.0000 | |
| 315 | G | A | -1.5554 | |
| 316 | L | A | 0.0000 | |
| 317 | K | A | -1.9519 | |
| 318 | G | A | 0.0000 | |
| 319 | N | A | 0.0000 | |
| 320 | V | A | 0.0000 | |
| 321 | S | A | 0.0000 | |
| 322 | I | A | 0.0000 | |
| 323 | A | A | 0.0000 | |
| 324 | A | A | -1.1909 | |
| 325 | G | A | -0.9065 | |
| 326 | V | A | 0.0000 | |
| 327 | T | A | -0.9217 | |
| 328 | V | A | 0.0000 | |
| 329 | E | A | -0.9207 | |
| 330 | N | A | -0.2321 | |
| 331 | A | A | 0.0000 | |
| 332 | I | A | 0.2787 | |
| 333 | G | A | 0.0000 | |
| 334 | G | A | 0.0000 | |
| 335 | S | A | -0.9673 | |
| 336 | G | A | -1.2886 | |
| 337 | S | A | -1.3554 | |
| 338 | D | A | 0.0000 | |
| 339 | L | A | 0.0000 | |
| 340 | L | A | 0.0000 | |
| 341 | I | A | 0.0000 | |
| 342 | G | A | 0.0000 | |
| 343 | N | A | 0.0000 | |
| 344 | D | A | -1.2722 | |
| 345 | V | A | -0.0150 | |
| 346 | A | A | 0.0888 | |
| 347 | N | A | 0.0000 | |
| 348 | V | A | 0.2942 | |
| 349 | L | A | 0.0000 | |
| 350 | K | A | -0.4084 | |
| 351 | G | A | 0.0000 | |
| 352 | G | A | -0.5704 | |
| 353 | A | A | -0.6945 | |
| 354 | G | A | -1.1225 | |
| 355 | N | A | -1.6153 | |
| 356 | D | A | 0.0000 | |
| 357 | I | A | -0.2811 | |
| 358 | L | A | 0.0000 | |
| 359 | Y | A | 0.0000 | |
| 360 | G | A | 0.0000 | |
| 361 | G | A | -0.2931 | |
| 362 | L | A | -0.0550 | |
| 363 | G | A | -0.0600 | |
| 364 | A | A | -0.0371 | |
| 365 | D | A | 0.0000 | |
| 366 | Q | A | -0.4362 | |
| 367 | L | A | 0.0000 | |
| 368 | W | A | -0.3356 | |
| 369 | G | A | 0.0000 | |
| 370 | G | A | -0.5999 | |
| 371 | A | A | -0.3737 | |
| 372 | G | A | -0.6539 | |
| 373 | A | A | -0.7462 | |
| 374 | D | A | 0.0000 | |
| 375 | T | A | 0.0000 | |
| 376 | F | A | 0.0000 | |
| 377 | V | A | 0.0000 | |
| 378 | Y | A | 0.0000 | |
| 379 | G | A | -1.0397 | |
| 380 | D | A | -1.1952 | |
| 381 | I | A | -0.2704 | |
| 382 | A | A | -0.0661 | |
| 383 | E | A | 0.0000 | |
| 384 | S | A | 0.0000 | |
| 385 | S | A | -0.1518 | |
| 386 | A | A | -0.3632 | |
| 387 | A | A | -0.0661 | |
| 388 | A | A | 0.0220 | |
| 389 | P | A | -0.2452 | |
| 390 | D | A | 0.0000 | |
| 391 | T | A | -0.4170 | |
| 392 | L | A | 0.0000 | |
| 393 | R | A | -0.6312 | |
| 394 | D | A | -0.4024 | |
| 395 | F | A | 0.0000 | |
| 396 | V | A | 0.3037 | |
| 397 | S | A | -0.6114 | |
| 398 | G | A | -0.8357 | |
| 399 | Q | A | -0.6845 | |
| 400 | D | A | 0.0000 | |
| 401 | K | A | -0.8139 | |
| 402 | I | A | 0.0000 | |
| 403 | D | A | 0.0000 | |
| 404 | L | A | 0.0000 | |
| 405 | S | A | 0.0000 | |
| 406 | G | A | -1.2975 | |
| 407 | L | A | 0.0000 | |
| 408 | D | A | -2.3894 | |
| 409 | A | A | -0.8108 | |
| 410 | F | A | -0.2755 | |
| 411 | V | A | -0.9358 | |
| 412 | N | A | -1.8279 | |
| 413 | G | A | -1.1757 | |
| 414 | G | A | -0.5196 | |
| 415 | L | A | 0.6449 | |
| 416 | V | A | 1.8293 | |
| 417 | L | A | 0.9173 | |
| 418 | Q | A | -0.6283 | |
| 419 | Y | A | -0.0256 | |
| 420 | V | A | -0.2310 | |
| 421 | D | A | -1.3437 | |
| 422 | A | A | -0.4810 | |
| 423 | F | A | -0.6462 | |
| 424 | A | A | -0.8798 | |
| 425 | G | A | -1.6674 | |
| 426 | K | A | -2.3380 | |
| 427 | A | A | -1.0538 | |
| 428 | G | A | 0.0000 | |
| 429 | Q | A | 0.0000 | |
| 430 | A | A | 0.0000 | |
| 431 | I | A | 0.0238 | |
| 432 | L | A | -0.0193 | |
| 433 | S | A | -0.5016 | |
| 434 | Y | A | -0.7769 | |
| 435 | D | A | -1.7634 | |
| 436 | A | A | -1.3787 | |
| 437 | A | A | -0.9600 | |
| 438 | S | A | -1.1810 | |
| 439 | K | A | -2.0512 | |
| 440 | A | A | -1.2639 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | -0.3127 | |
| 443 | L | A | 0.0000 | |
| 444 | A | A | -0.1153 | |
| 445 | I | A | 0.0000 | |
| 446 | D | A | 0.0000 | |
| 447 | F | A | -0.6706 | |
| 448 | S | A | -1.3429 | |
| 449 | G | A | -1.9641 | |
| 450 | D | A | -2.6110 | |
| 451 | A | A | -1.6917 | |
| 452 | H | A | -1.8686 | |
| 453 | A | A | -1.0297 | |
| 454 | D | A | -1.1542 | |
| 455 | F | A | 0.0000 | |
| 456 | A | A | -0.1928 | |
| 457 | I | A | 0.0000 | |
| 458 | N | A | -0.6371 | |
| 459 | L | A | 0.0000 | |
| 460 | I | A | -0.2881 | |
| 461 | G | A | 0.0000 | |
| 462 | Q | A | -1.2140 | |
| 463 | A | A | -0.6570 | |
| 464 | T | A | -0.8444 | |
| 465 | Q | A | -1.0464 | |
| 466 | A | A | -0.6431 | |
| 467 | D | A | 0.0000 | |
| 468 | I | A | 0.0000 | |
| 469 | V | A | 0.6050 | |
| 470 | V | A | 1.6537 |
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 | -0.2733 | 1.9953 | View | CSV | PDB |
| 4.5 | -0.3289 | 1.9953 | View | CSV | PDB |
| 5.0 | -0.3924 | 1.9953 | View | CSV | PDB |
| 5.5 | -0.4543 | 1.9953 | View | CSV | PDB |
| 6.0 | -0.5068 | 1.9953 | View | CSV | PDB |
| 6.5 | -0.5461 | 1.9953 | View | CSV | PDB |
| 7.0 | -0.575 | 1.9953 | View | CSV | PDB |
| 7.5 | -0.5978 | 1.9953 | View | CSV | PDB |
| 8.0 | -0.6159 | 1.9952 | View | CSV | PDB |
| 8.5 | -0.6266 | 1.9952 | View | CSV | PDB |
| 9.0 | -0.6257 | 1.9952 | 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