| 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] (00:00:02)
[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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:04:43)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/86f51f96af53340/tmp/folded.pdb (00:04:43)
[INFO] Main: Simulation completed successfully. (00:12:01)
|
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 | -0.8698 | |
| 2 | R | A | -2.0917 | |
| 3 | S | A | -1.5717 | |
| 4 | D | A | -2.3115 | |
| 5 | A | A | 0.0000 | |
| 6 | Y | A | -1.0371 | |
| 7 | T | A | -1.4581 | |
| 8 | Q | A | -1.3829 | |
| 9 | V | A | 0.0000 | |
| 10 | D | A | -1.1058 | |
| 11 | N | A | -1.5935 | |
| 12 | F | A | 0.0000 | |
| 13 | L | A | 0.3058 | |
| 14 | H | A | -0.8879 | |
| 15 | A | A | -0.3523 | |
| 16 | Y | A | 0.1915 | |
| 17 | A | A | -0.3283 | |
| 18 | R | A | -0.6139 | |
| 19 | G | A | -0.8986 | |
| 20 | G | A | -1.6662 | |
| 21 | D | A | -2.6758 | |
| 22 | E | A | -2.3538 | |
| 23 | L | A | -0.6698 | |
| 24 | V | A | -0.7050 | |
| 25 | N | A | -1.1667 | |
| 26 | G | A | -0.8931 | |
| 27 | H | A | -0.5734 | |
| 28 | P | A | -0.8112 | |
| 29 | S | A | 0.0000 | |
| 30 | Y | A | -0.3064 | |
| 31 | T | A | -0.1968 | |
| 32 | V | A | 0.5192 | |
| 33 | D | A | -1.6419 | |
| 34 | Q | A | -1.3648 | |
| 35 | A | A | -0.6207 | |
| 36 | A | A | 0.0000 | |
| 37 | E | A | -2.5802 | |
| 38 | Q | A | -1.8864 | |
| 39 | I | A | 0.0000 | |
| 40 | L | A | 0.0000 | |
| 41 | R | A | -2.4246 | |
| 42 | E | A | -3.0916 | |
| 43 | Q | A | -2.6952 | |
| 44 | A | A | 0.0000 | |
| 45 | S | A | -1.1353 | |
| 46 | W | A | -0.8322 | |
| 47 | Q | A | -1.5284 | |
| 48 | K | A | -1.7060 | |
| 49 | A | A | -1.1781 | |
| 50 | P | A | -1.2224 | |
| 51 | G | A | -1.5332 | |
| 52 | D | A | -2.1580 | |
| 53 | S | A | -1.1024 | |
| 54 | V | A | -0.5284 | |
| 55 | L | A | 0.0000 | |
| 56 | T | A | -0.3183 | |
| 57 | L | A | 0.0000 | |
| 58 | S | A | -0.5362 | |
| 59 | Y | A | 0.0000 | |
| 60 | S | A | 0.0000 | |
| 61 | F | A | 0.0000 | |
| 62 | L | A | 0.0000 | |
| 63 | T | A | -1.5344 | |
| 64 | K | A | -2.1522 | |
| 65 | P | A | -2.0874 | |
| 66 | N | A | -2.1239 | |
| 67 | D | A | -2.4922 | |
| 68 | F | A | 0.0000 | |
| 69 | F | A | 0.0000 | |
| 70 | N | A | -2.2148 | |
| 71 | T | A | -0.9546 | |
| 72 | P | A | 0.0000 | |
| 73 | W | A | 0.3215 | |
| 74 | K | A | -1.0523 | |
| 75 | Y | A | -0.2497 | |
| 76 | V | A | 0.0416 | |
| 77 | S | A | -0.5788 | |
| 78 | D | A | -1.1541 | |
| 79 | I | A | 0.0000 | |
| 80 | Y | A | 0.9649 | |
| 81 | S | A | 0.0186 | |
| 82 | L | A | 0.0000 | |
| 83 | G | A | -1.0528 | |
| 84 | K | A | -1.8630 | |
| 85 | F | A | -1.1853 | |
| 86 | S | A | -0.8032 | |
| 87 | A | A | -0.5776 | |
| 88 | F | A | 0.0000 | |
| 89 | S | A | -0.4361 | |
| 90 | A | A | -0.4882 | |
| 91 | Q | A | -0.8749 | |
| 92 | Q | A | 0.0000 | |
| 93 | Q | A | -0.5550 | |
| 94 | A | A | -0.2743 | |
| 95 | Q | A | -0.5476 | |
| 96 | A | A | 0.0000 | |
| 97 | K | A | -0.2892 | |
| 98 | L | A | 0.2690 | |
| 99 | S | A | 0.0000 | |
| 100 | L | A | 0.0000 | |
| 101 | Q | A | -0.2805 | |
| 102 | S | A | 0.0000 | |
| 103 | W | A | 0.0000 | |
| 104 | S | A | -0.3407 | |
| 105 | D | A | -0.2642 | |
| 106 | V | A | 0.0000 | |
| 107 | T | A | 0.0000 | |
| 108 | N | A | -0.2844 | |
| 109 | I | A | 0.0000 | |
| 110 | H | A | -0.2357 | |
| 111 | F | A | 0.0137 | |
| 112 | V | A | 0.5628 | |
| 113 | D | A | -0.8225 | |
| 114 | A | A | -1.2109 | |
| 115 | G | A | -1.3996 | |
| 116 | Q | A | -2.2166 | |
| 117 | G | A | -2.2116 | |
| 118 | D | A | -3.1444 | |
| 119 | Q | A | -2.5823 | |
| 120 | G | A | -2.0296 | |
| 121 | D | A | -1.8015 | |
| 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 | -0.6949 | |
| 129 | S | A | -0.4023 | |
| 130 | S | A | -0.2456 | |
| 131 | V | A | -0.0890 | |
| 132 | G | A | -0.5301 | |
| 133 | G | A | -0.8305 | |
| 134 | A | A | -0.1645 | |
| 135 | A | A | -0.1469 | |
| 136 | F | A | 0.0000 | |
| 137 | A | A | 0.1308 | |
| 138 | F | A | 0.0546 | |
| 139 | L | A | -0.6076 | |
| 140 | P | A | 0.0000 | |
| 141 | D | A | -2.4032 | |
| 142 | V | A | -1.1768 | |
| 143 | P | A | -1.4366 | |
| 144 | D | A | -2.3469 | |
| 145 | A | A | -1.1739 | |
| 146 | L | A | 0.0000 | |
| 147 | K | A | -1.8106 | |
| 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 | 0.0614 | |
| 155 | N | A | -0.5227 | |
| 156 | S | A | -0.3313 | |
| 157 | S | A | -0.1502 | |
| 158 | Y | A | 0.3653 | |
| 159 | S | A | -0.0384 | |
| 160 | A | A | 0.0010 | |
| 161 | N | A | 0.0000 | |
| 162 | V | A | -0.0608 | |
| 163 | N | A | -1.3159 | |
| 164 | P | A | 0.0000 | |
| 165 | A | A | -1.1275 | |
| 166 | N | A | -1.6310 | |
| 167 | G | A | -1.1936 | |
| 168 | N | A | -0.8909 | |
| 169 | Y | A | -0.0640 | |
| 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 | 0.0000 | |
| 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 | -0.5249 | |
| 187 | P | A | 0.0000 | |
| 188 | G | A | 0.0000 | |
| 189 | D | A | -1.4526 | |
| 190 | Y | A | -0.3813 | |
| 191 | N | A | -1.2982 | |
| 192 | A | A | -1.6882 | |
| 193 | G | A | -2.1545 | |
| 194 | E | A | -2.6960 | |
| 195 | G | A | -2.3858 | |
| 196 | D | A | -2.6200 | |
| 197 | P | A | -1.7123 | |
| 198 | T | A | -1.0929 | |
| 199 | Y | A | -0.5903 | |
| 200 | A | A | -0.7623 | |
| 201 | D | A | -1.0887 | |
| 202 | A | A | -0.4624 | |
| 203 | T | A | -0.3496 | |
| 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 | -0.7778 | |
| 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 | 0.0541 | |
| 217 | W | A | -0.5662 | |
| 218 | E | A | -1.8780 | |
| 219 | E | A | -1.8933 | |
| 220 | Q | A | -2.5366 | |
| 221 | N | A | -1.6826 | |
| 222 | T | A | -1.1686 | |
| 223 | G | A | -1.3871 | |
| 224 | Q | A | 0.0000 | |
| 225 | D | A | -2.4283 | |
| 226 | F | A | 0.0000 | |
| 227 | K | A | -2.6426 | |
| 228 | G | A | -1.5970 | |
| 229 | A | A | -1.2885 | |
| 230 | Y | A | -0.6179 | |
| 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 | -0.1827 | |
| 238 | D | A | 0.0000 | |
| 239 | I | A | 0.0000 | |
| 240 | A | A | -0.6646 | |
| 241 | A | A | 0.0000 | |
| 242 | I | A | 0.0000 | |
| 243 | Q | A | -0.9968 | |
| 244 | K | A | -2.0868 | |
| 245 | L | A | -0.8719 | |
| 246 | Y | A | -0.3440 | |
| 247 | G | A | -0.4490 | |
| 248 | A | A | -0.0221 | |
| 249 | N | A | 0.4518 | |
| 250 | L | A | 1.3032 | |
| 251 | T | A | 0.4274 | |
| 252 | T | A | 0.0000 | |
| 253 | R | A | -0.6554 | |
| 254 | T | A | -0.7354 | |
| 255 | G | A | -1.7411 | |
| 256 | D | A | -2.7768 | |
| 257 | T | A | 0.0000 | |
| 258 | V | A | -0.8950 | |
| 259 | Y | A | 0.0000 | |
| 260 | G | A | 0.0000 | |
| 261 | F | A | -0.7081 | |
| 262 | N | A | -1.4905 | |
| 263 | S | A | -1.5679 | |
| 264 | N | A | -2.1762 | |
| 265 | T | A | -1.8508 | |
| 266 | E | A | -2.4284 | |
| 267 | R | A | -1.5933 | |
| 268 | D | A | -1.2215 | |
| 269 | F | A | -0.7164 | |
| 270 | Y | A | 0.0000 | |
| 271 | S | A | -0.9747 | |
| 272 | A | A | 0.0000 | |
| 273 | T | A | -0.6178 | |
| 274 | S | A | -0.5898 | |
| 275 | S | A | -0.7544 | |
| 276 | S | A | -0.8760 | |
| 277 | S | A | -1.0325 | |
| 278 | K | A | -1.9097 | |
| 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 | 0.0092 | |
| 287 | G | A | -0.8548 | |
| 288 | G | A | -1.8948 | |
| 289 | N | A | -2.2605 | |
| 290 | D | A | 0.0000 | |
| 291 | T | A | -0.5413 | |
| 292 | L | A | 0.0000 | |
| 293 | D | A | -0.3357 | |
| 294 | F | A | 0.0000 | |
| 295 | S | A | -0.3844 | |
| 296 | G | A | -0.5619 | |
| 297 | F | A | 0.0000 | |
| 298 | S | A | -0.9382 | |
| 299 | Q | A | -1.2318 | |
| 300 | N | A | -1.7834 | |
| 301 | Q | A | 0.0000 | |
| 302 | K | A | -0.8470 | |
| 303 | I | A | 0.0000 | |
| 304 | N | A | 0.0000 | |
| 305 | L | A | 0.0000 | |
| 306 | N | A | -1.8450 | |
| 307 | E | A | -2.6727 | |
| 308 | K | A | -2.0685 | |
| 309 | A | A | -0.8578 | |
| 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 | -1.4367 | |
| 316 | L | A | 0.0000 | |
| 317 | K | A | -1.8528 | |
| 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 | -1.3030 | |
| 325 | G | A | -1.0853 | |
| 326 | V | A | 0.0000 | |
| 327 | T | A | -1.0909 | |
| 328 | V | A | 0.0000 | |
| 329 | E | A | -1.0682 | |
| 330 | N | A | -0.3950 | |
| 331 | A | A | 0.0000 | |
| 332 | I | A | 0.0882 | |
| 333 | G | A | 0.0000 | |
| 334 | G | A | 0.0000 | |
| 335 | S | A | -0.9298 | |
| 336 | G | A | 0.0000 | |
| 337 | S | A | -1.2229 | |
| 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 | -0.9401 | |
| 344 | D | A | -1.1414 | |
| 345 | V | A | -0.0074 | |
| 346 | A | A | -0.1324 | |
| 347 | N | A | 0.0000 | |
| 348 | V | A | -0.0394 | |
| 349 | L | A | 0.0000 | |
| 350 | K | A | -0.5176 | |
| 351 | G | A | 0.0000 | |
| 352 | G | A | -0.6650 | |
| 353 | A | A | -0.7217 | |
| 354 | G | A | -1.1771 | |
| 355 | N | A | -1.7280 | |
| 356 | D | A | 0.0000 | |
| 357 | I | A | -0.0738 | |
| 358 | L | A | 0.0000 | |
| 359 | Y | A | 0.2160 | |
| 360 | G | A | 0.0000 | |
| 361 | G | A | -0.0599 | |
| 362 | L | A | 0.4810 | |
| 363 | G | A | 0.0615 | |
| 364 | A | A | 0.0325 | |
| 365 | D | A | 0.0000 | |
| 366 | Q | A | -0.6874 | |
| 367 | L | A | 0.0000 | |
| 368 | W | A | -0.3920 | |
| 369 | G | A | 0.0000 | |
| 370 | G | A | -0.5659 | |
| 371 | A | A | -0.5037 | |
| 372 | G | A | -0.9873 | |
| 373 | A | A | -0.9373 | |
| 374 | D | A | 0.0000 | |
| 375 | T | A | -0.5560 | |
| 376 | F | A | 0.0000 | |
| 377 | V | A | 0.0000 | |
| 378 | Y | A | 0.0000 | |
| 379 | G | A | -0.9147 | |
| 380 | D | A | -1.4926 | |
| 381 | I | A | -0.6535 | |
| 382 | A | A | -0.0524 | |
| 383 | E | A | 0.0000 | |
| 384 | S | A | 0.0000 | |
| 385 | S | A | -0.0163 | |
| 386 | A | A | -0.4139 | |
| 387 | A | A | -0.1133 | |
| 388 | A | A | -0.0313 | |
| 389 | P | A | -0.2239 | |
| 390 | D | A | 0.0000 | |
| 391 | T | A | -0.4786 | |
| 392 | L | A | 0.0000 | |
| 393 | R | A | -0.9835 | |
| 394 | D | A | -0.6847 | |
| 395 | F | A | 0.0000 | |
| 396 | V | A | 0.4134 | |
| 397 | S | A | -0.4779 | |
| 398 | G | A | -0.7303 | |
| 399 | Q | A | -1.1061 | |
| 400 | D | A | 0.0000 | |
| 401 | K | A | -0.5013 | |
| 402 | I | A | 0.0000 | |
| 403 | D | A | 0.0000 | |
| 404 | L | A | 0.0000 | |
| 405 | S | A | 0.1781 | |
| 406 | G | A | -0.5376 | |
| 407 | L | A | 0.0000 | |
| 408 | D | A | -1.8554 | |
| 409 | A | A | -0.7843 | |
| 410 | F | A | 0.0000 | |
| 411 | V | A | 0.0610 | |
| 412 | N | A | -1.2315 | |
| 413 | G | A | -0.9144 | |
| 414 | G | A | -0.0885 | |
| 415 | L | A | 0.7984 | |
| 416 | V | A | 1.9466 | |
| 417 | L | A | 0.8574 | |
| 418 | Q | A | -0.1365 | |
| 419 | Y | A | 0.0612 | |
| 420 | V | A | -0.0749 | |
| 421 | D | A | -1.2267 | |
| 422 | A | A | -0.3261 | |
| 423 | F | A | -0.6595 | |
| 424 | A | A | -0.9233 | |
| 425 | G | A | -1.7964 | |
| 426 | K | A | -2.2157 | |
| 427 | A | A | -0.9774 | |
| 428 | G | A | 0.0000 | |
| 429 | Q | A | 0.0000 | |
| 430 | A | A | 0.0000 | |
| 431 | I | A | 0.0434 | |
| 432 | L | A | -0.2177 | |
| 433 | S | A | -0.6308 | |
| 434 | Y | A | -0.9072 | |
| 435 | D | A | -2.1363 | |
| 436 | A | A | -1.4853 | |
| 437 | A | A | -1.0239 | |
| 438 | S | A | -1.4007 | |
| 439 | K | A | -2.2234 | |
| 440 | A | A | -1.5699 | |
| 441 | G | A | 0.0000 | |
| 442 | S | A | -0.4555 | |
| 443 | L | A | 0.0000 | |
| 444 | A | A | -0.1988 | |
| 445 | I | A | 0.0000 | |
| 446 | D | A | 0.0000 | |
| 447 | F | A | -0.6187 | |
| 448 | S | A | -1.4333 | |
| 449 | G | A | -2.0735 | |
| 450 | D | A | -2.6909 | |
| 451 | A | A | -1.7513 | |
| 452 | H | A | -1.8289 | |
| 453 | A | A | -1.2786 | |
| 454 | D | A | -1.5918 | |
| 455 | F | A | 0.0000 | |
| 456 | A | A | 0.0000 | |
| 457 | I | A | 0.0000 | |
| 458 | N | A | -0.6116 | |
| 459 | L | A | 0.0000 | |
| 460 | I | A | -0.7969 | |
| 461 | G | A | -1.1559 | |
| 462 | Q | A | -1.3355 | |
| 463 | A | A | -0.7403 | |
| 464 | T | A | -0.7781 | |
| 465 | Q | A | -1.0518 | |
| 466 | A | A | -0.5681 | |
| 467 | D | A | 0.0000 | |
| 468 | I | A | 0.0000 | |
| 469 | V | A | 1.2186 | |
| 470 | V | A | 2.0601 |
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 | -0.2287 | 2.3019 | View | CSV | PDB |
| 4.5 | -0.2847 | 2.1664 | View | CSV | PDB |
| 5.0 | -0.3504 | 2.055 | View | CSV | PDB |
| 5.5 | -0.4169 | 2.055 | View | CSV | PDB |
| 6.0 | -0.4755 | 2.055 | View | CSV | PDB |
| 6.5 | -0.5213 | 2.055 | View | CSV | PDB |
| 7.0 | -0.5555 | 2.055 | View | CSV | PDB |
| 7.5 | -0.5821 | 2.055 | View | CSV | PDB |
| 8.0 | -0.6029 | 2.055 | View | CSV | PDB |
| 8.5 | -0.6156 | 2.055 | View | CSV | PDB |
| 9.0 | -0.6165 | 2.1884 | 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