| Chain sequence(s) |
A: SDRVYIHPFHLVIHNESTCEQLAKANAGKPKDPTFIPAPIQAKTSPVDEKALQDQLVLVAAKLDTEDKLRAAMVGMLANFLGFRIYGMHSELWGVVHGATVLSPTAVFGTLASLYLGALDHTADRLQAILGVPWKDKNCTSRLDAHKVLSALQAVQGLLVAQGRADSQAQLLLSTVVGVFTAPGLHLKQPFVQGLALYTPVVLPRSLDFTELDVAAEKIDRFMQAVTGWKTGCSLMGASVDSTLAFNTYVHFQGKMKGFSLLAEPQEFWVDNSTSVSVPMLSGMGTFQHWSDIQDNFSVTQVPFTESACLLLIQPHYASDLDKVEGLTFQQNSLNWMKKLSPRTIHLTMPQLVLQGSYDLQDLLAQAELPAILHTELNLQKLSNDRIRVGEVLNSIFFELEADEPEVLEVTLNRPFLFAVYDQSATALHFLGRVANPL
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] (00:00:13)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:13)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:13)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:13)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:16)
[INFO] FoldX: Starting FoldX energy minimization (00:00:16)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:11:07)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5e4c71473d20b1b/tmp/folded.pdb (00:11:07)
[INFO] Main: Simulation completed successfully. (00:18:48)
|
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 |
|---|---|---|---|---|
| 0 | S | A | -1.4250 | |
| 1 | D | A | -2.4882 | |
| 2 | R | A | -1.8888 | |
| 3 | V | A | 0.1692 | |
| 4 | Y | A | 1.7192 | |
| 5 | I | A | 2.3083 | |
| 6 | H | A | 0.0000 | |
| 7 | P | A | 0.4226 | |
| 8 | F | A | 0.4054 | |
| 9 | H | A | -0.7459 | |
| 10 | L | A | -0.4060 | |
| 11 | V | A | 0.0000 | |
| 12 | I | A | -0.3082 | |
| 13 | H | A | -1.3874 | |
| 14 | N | A | -2.5361 | |
| 15 | E | A | -3.1286 | |
| 16 | S | A | -2.2950 | |
| 17 | T | A | -1.8861 | |
| 18 | C | A | -2.3067 | |
| 19 | E | A | -3.3343 | |
| 20 | Q | A | -2.6487 | |
| 21 | L | A | -1.3818 | |
| 22 | A | A | -2.0508 | |
| 23 | K | A | -2.5988 | |
| 24 | A | A | -2.1281 | |
| 25 | N | A | -2.2613 | |
| 26 | A | A | -1.8962 | |
| 27 | G | A | -2.2580 | |
| 28 | K | A | -2.8713 | |
| 29 | P | A | -2.6863 | |
| 30 | K | A | -3.3196 | |
| 31 | D | A | -3.4600 | |
| 32 | P | A | -1.7582 | |
| 33 | T | A | -0.9521 | |
| 34 | F | A | 0.4572 | |
| 35 | I | A | 1.1393 | |
| 36 | P | A | 0.0000 | |
| 37 | A | A | 0.0464 | |
| 38 | P | A | -0.7804 | |
| 39 | I | A | -1.1776 | |
| 40 | Q | A | -1.9102 | |
| 41 | A | A | -1.3932 | |
| 42 | K | A | -2.0521 | |
| 43 | T | A | -1.0819 | |
| 44 | S | A | -0.9354 | |
| 45 | P | A | -1.1284 | |
| 46 | V | A | -1.1352 | |
| 47 | D | A | -2.4695 | |
| 48 | E | A | -2.3578 | |
| 49 | K | A | -2.9685 | |
| 50 | A | A | -2.2773 | |
| 51 | L | A | 0.0000 | |
| 52 | Q | A | -1.8374 | |
| 53 | D | A | -2.3557 | |
| 54 | Q | A | -1.4621 | |
| 55 | L | A | 0.0000 | |
| 56 | V | A | -0.3144 | |
| 57 | L | A | -0.0564 | |
| 58 | V | A | -0.1330 | |
| 59 | A | A | -0.5251 | |
| 60 | A | A | -0.5366 | |
| 61 | K | A | -1.5558 | |
| 62 | L | A | -1.6832 | |
| 63 | D | A | -2.8515 | |
| 64 | T | A | -2.0841 | |
| 65 | E | A | -2.5380 | |
| 66 | D | A | -2.2367 | |
| 67 | K | A | -1.4545 | |
| 68 | L | A | -0.2812 | |
| 69 | R | A | -0.7956 | |
| 70 | A | A | 0.0000 | |
| 71 | A | A | -0.0962 | |
| 72 | M | A | 0.0000 | |
| 73 | V | A | 0.0000 | |
| 74 | G | A | 0.0000 | |
| 75 | M | A | 0.2838 | |
| 76 | L | A | 0.0000 | |
| 77 | A | A | 0.0000 | |
| 78 | N | A | 0.0000 | |
| 79 | F | A | -0.0627 | |
| 80 | L | A | 0.0000 | |
| 81 | G | A | 0.0000 | |
| 82 | F | A | 0.0000 | |
| 83 | R | A | -1.1263 | |
| 84 | I | A | 0.0000 | |
| 85 | Y | A | -1.0815 | |
| 86 | G | A | -1.3352 | |
| 87 | M | A | -1.4057 | |
| 88 | H | A | -1.8608 | |
| 89 | S | A | -2.1692 | |
| 90 | E | A | -2.1028 | |
| 91 | L | A | 0.0000 | |
| 92 | W | A | 0.0000 | |
| 93 | G | A | -0.7258 | |
| 94 | V | A | -0.0613 | |
| 95 | V | A | 1.2545 | |
| 96 | H | A | 0.4426 | |
| 97 | G | A | 0.0142 | |
| 98 | A | A | 0.2220 | |
| 99 | T | A | -0.0067 | |
| 100 | V | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | S | A | 0.0000 | |
| 103 | P | A | 0.0000 | |
| 104 | T | A | 0.0000 | |
| 105 | A | A | 0.0000 | |
| 106 | V | A | 0.0000 | |
| 107 | F | A | 0.0000 | |
| 108 | G | A | 0.0000 | |
| 109 | T | A | 0.0000 | |
| 110 | L | A | 0.0000 | |
| 111 | A | A | 0.0000 | |
| 112 | S | A | 0.0000 | |
| 113 | L | A | 0.0000 | |
| 114 | Y | A | 0.0000 | |
| 115 | L | A | 0.0000 | |
| 116 | G | A | 0.0000 | |
| 117 | A | A | 0.0000 | |
| 118 | L | A | -0.2196 | |
| 119 | D | A | -1.4915 | |
| 120 | H | A | -1.7923 | |
| 121 | T | A | 0.0000 | |
| 122 | A | A | 0.0000 | |
| 123 | D | A | 0.0000 | |
| 124 | R | A | -1.5272 | |
| 125 | L | A | 0.0000 | |
| 126 | Q | A | 0.0000 | |
| 127 | A | A | -0.4321 | |
| 128 | I | A | 0.0000 | |
| 129 | L | A | 0.0000 | |
| 130 | G | A | -0.2362 | |
| 131 | V | A | 0.0000 | |
| 132 | P | A | -0.0541 | |
| 133 | W | A | -1.0087 | |
| 134 | K | A | -2.7863 | |
| 135 | D | A | -3.6282 | |
| 136 | K | A | -3.6501 | |
| 137 | N | A | -2.7226 | |
| 138 | C | A | -1.6614 | |
| 139 | T | A | -2.0330 | |
| 140 | S | A | -1.8479 | |
| 141 | R | A | -1.4461 | |
| 142 | L | A | 0.0000 | |
| 143 | D | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | H | A | -0.9520 | |
| 146 | K | A | -0.8121 | |
| 147 | V | A | 0.0000 | |
| 148 | L | A | 0.0000 | |
| 149 | S | A | -0.3961 | |
| 150 | A | A | 0.0000 | |
| 151 | L | A | 0.0000 | |
| 152 | Q | A | -0.1248 | |
| 153 | A | A | 0.0000 | |
| 154 | V | A | 0.0000 | |
| 155 | Q | A | 0.0000 | |
| 156 | G | A | 0.0000 | |
| 157 | L | A | 0.0000 | |
| 158 | L | A | 0.0000 | |
| 159 | V | A | 0.0000 | |
| 160 | A | A | -0.9369 | |
| 161 | Q | A | -2.0089 | |
| 162 | G | A | -1.9460 | |
| 163 | R | A | -2.8509 | |
| 164 | A | A | -2.2450 | |
| 165 | D | A | -2.8991 | |
| 166 | S | A | -2.0748 | |
| 167 | Q | A | -1.9074 | |
| 168 | A | A | -1.5710 | |
| 169 | Q | A | -1.4541 | |
| 170 | L | A | 0.0000 | |
| 171 | L | A | -0.4722 | |
| 172 | L | A | 0.0000 | |
| 173 | S | A | 0.0000 | |
| 174 | T | A | 0.0000 | |
| 175 | V | A | 0.0000 | |
| 176 | V | A | 0.0000 | |
| 177 | G | A | 0.0000 | |
| 178 | V | A | 0.0000 | |
| 179 | F | A | 0.0000 | |
| 180 | T | A | 0.0000 | |
| 181 | A | A | 0.0000 | |
| 182 | P | A | -0.7587 | |
| 183 | G | A | -0.5369 | |
| 184 | L | A | 0.0000 | |
| 185 | H | A | -0.8077 | |
| 186 | L | A | 0.0000 | |
| 187 | K | A | -1.5727 | |
| 188 | Q | A | -1.5592 | |
| 189 | P | A | -1.3550 | |
| 190 | F | A | 0.0000 | |
| 191 | V | A | -0.5587 | |
| 192 | Q | A | -1.2420 | |
| 193 | G | A | 0.0000 | |
| 194 | L | A | 0.0000 | |
| 195 | A | A | -0.2575 | |
| 196 | L | A | -0.1953 | |
| 197 | Y | A | 0.0000 | |
| 198 | T | A | 0.0000 | |
| 199 | P | A | -0.1318 | |
| 200 | V | A | 0.1802 | |
| 201 | V | A | 0.2552 | |
| 202 | L | A | 0.2561 | |
| 203 | P | A | 0.1854 | |
| 204 | R | A | -0.1908 | |
| 205 | S | A | -0.5297 | |
| 206 | L | A | 0.0000 | |
| 207 | D | A | -1.9682 | |
| 208 | F | A | 0.0000 | |
| 209 | T | A | -1.4162 | |
| 210 | E | A | -2.3272 | |
| 211 | L | A | -1.5830 | |
| 212 | D | A | -2.1282 | |
| 213 | V | A | -1.7803 | |
| 214 | A | A | 0.0000 | |
| 215 | A | A | -1.7374 | |
| 216 | E | A | -2.3681 | |
| 217 | K | A | -2.7189 | |
| 218 | I | A | 0.0000 | |
| 219 | D | A | -2.4588 | |
| 220 | R | A | -3.2602 | |
| 221 | F | A | 0.0000 | |
| 222 | M | A | 0.0000 | |
| 223 | Q | A | -2.4901 | |
| 224 | A | A | -1.4348 | |
| 225 | V | A | 0.0000 | |
| 226 | T | A | 0.0000 | |
| 227 | G | A | -1.4086 | |
| 228 | W | A | 0.0000 | |
| 229 | K | A | -2.3701 | |
| 230 | T | A | -1.2615 | |
| 231 | G | A | -0.5794 | |
| 232 | C | A | -0.4434 | |
| 233 | S | A | 0.0000 | |
| 234 | L | A | 0.0000 | |
| 235 | M | A | 0.5870 | |
| 236 | G | A | -0.0011 | |
| 237 | A | A | 0.0000 | |
| 238 | S | A | 0.0581 | |
| 239 | V | A | 0.2143 | |
| 240 | D | A | -1.3240 | |
| 241 | S | A | 0.0000 | |
| 242 | T | A | -1.1414 | |
| 243 | L | A | 0.0000 | |
| 244 | A | A | 0.0000 | |
| 245 | F | A | 0.0000 | |
| 246 | N | A | 0.0000 | |
| 247 | T | A | 0.0000 | |
| 248 | Y | A | 0.0000 | |
| 249 | V | A | 0.0000 | |
| 250 | H | A | 0.0000 | |
| 251 | F | A | 0.0000 | |
| 252 | Q | A | -0.3081 | |
| 253 | G | A | 0.0000 | |
| 254 | K | A | -1.4382 | |
| 255 | M | A | 0.0000 | |
| 256 | K | A | -2.6312 | |
| 257 | G | A | -1.5361 | |
| 258 | F | A | 0.0000 | |
| 259 | S | A | -0.2999 | |
| 260 | L | A | 0.8261 | |
| 261 | L | A | 0.3439 | |
| 262 | A | A | -0.4260 | |
| 263 | E | A | -1.8548 | |
| 264 | P | A | -1.4380 | |
| 265 | Q | A | -1.5941 | |
| 266 | E | A | -1.7230 | |
| 267 | F | A | 0.0000 | |
| 268 | W | A | -0.5946 | |
| 269 | V | A | -0.4801 | |
| 270 | D | A | -1.3373 | |
| 271 | N | A | -1.6562 | |
| 272 | S | A | -0.9719 | |
| 273 | T | A | -0.5194 | |
| 274 | S | A | -0.6403 | |
| 275 | V | A | -0.1408 | |
| 276 | S | A | -0.7126 | |
| 277 | V | A | 0.0000 | |
| 278 | P | A | -0.5609 | |
| 279 | M | A | 0.0000 | |
| 280 | L | A | 0.0000 | |
| 281 | S | A | 0.4142 | |
| 282 | G | A | 0.0000 | |
| 283 | M | A | 0.8158 | |
| 284 | G | A | 0.0907 | |
| 285 | T | A | -0.1908 | |
| 286 | F | A | -0.2634 | |
| 287 | Q | A | -0.8606 | |
| 288 | H | A | 0.0000 | |
| 289 | W | A | -0.5657 | |
| 290 | S | A | -0.5734 | |
| 291 | D | A | -0.7861 | |
| 292 | I | A | 0.2977 | |
| 293 | Q | A | -1.4307 | |
| 294 | D | A | -2.2808 | |
| 295 | N | A | -0.8709 | |
| 296 | F | A | -0.5064 | |
| 297 | S | A | 0.0000 | |
| 298 | V | A | 0.0000 | |
| 299 | T | A | 0.0000 | |
| 300 | Q | A | 0.0000 | |
| 301 | V | A | 0.0000 | |
| 302 | P | A | -0.8217 | |
| 303 | F | A | 0.0000 | |
| 304 | T | A | -1.3078 | |
| 305 | E | A | -2.0209 | |
| 306 | S | A | -1.3119 | |
| 307 | A | A | 0.0000 | |
| 308 | C | A | 0.0000 | |
| 309 | L | A | 0.0000 | |
| 310 | L | A | 0.0863 | |
| 311 | L | A | 0.0000 | |
| 312 | I | A | 0.0000 | |
| 313 | Q | A | -0.2602 | |
| 314 | P | A | 0.0000 | |
| 315 | H | A | -0.3631 | |
| 316 | Y | A | 0.6348 | |
| 317 | A | A | -0.4433 | |
| 318 | S | A | -1.0665 | |
| 319 | D | A | -1.9101 | |
| 320 | L | A | 0.0000 | |
| 321 | D | A | -3.0039 | |
| 322 | K | A | -2.9427 | |
| 323 | V | A | -1.6348 | |
| 324 | E | A | 0.0000 | |
| 325 | G | A | -1.2722 | |
| 326 | L | A | -0.8587 | |
| 327 | T | A | 0.0000 | |
| 328 | F | A | 0.0000 | |
| 329 | Q | A | -1.4618 | |
| 330 | Q | A | -1.6668 | |
| 331 | N | A | -1.2957 | |
| 332 | S | A | -0.8327 | |
| 333 | L | A | 0.0000 | |
| 334 | N | A | -0.6965 | |
| 335 | W | A | -0.1090 | |
| 336 | M | A | -0.7136 | |
| 337 | K | A | -1.8260 | |
| 338 | K | A | -1.9083 | |
| 339 | L | A | -0.7099 | |
| 340 | S | A | -0.9131 | |
| 341 | P | A | -1.0286 | |
| 342 | R | A | -1.4570 | |
| 343 | T | A | -0.7418 | |
| 344 | I | A | 0.0000 | |
| 345 | H | A | -0.4706 | |
| 346 | L | A | 0.0000 | |
| 347 | T | A | -0.4646 | |
| 348 | M | A | 0.0000 | |
| 349 | P | A | 0.0000 | |
| 350 | Q | A | 0.2901 | |
| 351 | L | A | 0.0000 | |
| 352 | V | A | 1.2141 | |
| 353 | L | A | 0.5315 | |
| 354 | Q | A | -0.5259 | |
| 355 | G | A | 0.0000 | |
| 356 | S | A | 0.0000 | |
| 357 | Y | A | 0.0000 | |
| 358 | D | A | 0.0000 | |
| 359 | L | A | 0.0000 | |
| 360 | Q | A | -0.6256 | |
| 361 | D | A | -1.8373 | |
| 362 | L | A | 0.0000 | |
| 363 | L | A | 0.0000 | |
| 364 | A | A | -0.3784 | |
| 365 | Q | A | -0.6542 | |
| 366 | A | A | -0.5322 | |
| 367 | E | A | -0.2616 | |
| 368 | L | A | 0.4502 | |
| 369 | P | A | 0.0000 | |
| 370 | A | A | 0.4033 | |
| 371 | I | A | 1.6104 | |
| 372 | L | A | 0.0000 | |
| 373 | H | A | 0.0000 | |
| 374 | T | A | -0.1661 | |
| 375 | E | A | -0.6617 | |
| 376 | L | A | 0.1592 | |
| 377 | N | A | -0.4884 | |
| 378 | L | A | -0.9004 | |
| 379 | Q | A | -1.4291 | |
| 380 | K | A | -1.7135 | |
| 381 | L | A | 0.0000 | |
| 382 | S | A | -1.9693 | |
| 383 | N | A | -2.7894 | |
| 384 | D | A | -2.7798 | |
| 385 | R | A | -2.6310 | |
| 386 | I | A | 0.0000 | |
| 387 | R | A | -1.7632 | |
| 388 | V | A | -0.9460 | |
| 389 | G | A | 0.0000 | |
| 390 | E | A | 0.0000 | |
| 391 | V | A | 0.0000 | |
| 392 | L | A | 0.0000 | |
| 393 | N | A | 0.0000 | |
| 394 | S | A | 0.0000 | |
| 395 | I | A | 0.0000 | |
| 396 | F | A | -0.1047 | |
| 397 | F | A | 0.0000 | |
| 398 | E | A | -0.0193 | |
| 399 | L | A | 0.0000 | |
| 400 | E | A | -1.2559 | |
| 401 | A | A | -1.6067 | |
| 402 | D | A | -2.2279 | |
| 403 | E | A | -2.4996 | |
| 416 | P | A | -0.8495 | |
| 417 | E | A | -1.5583 | |
| 418 | V | A | -0.0058 | |
| 419 | L | A | -0.4565 | |
| 420 | E | A | -1.5515 | |
| 421 | V | A | 0.0000 | |
| 422 | T | A | -0.8447 | |
| 423 | L | A | 0.0000 | |
| 424 | N | A | -1.1720 | |
| 425 | R | A | -0.9611 | |
| 426 | P | A | 0.0000 | |
| 427 | F | A | 0.0000 | |
| 428 | L | A | 0.0000 | |
| 429 | F | A | 0.0000 | |
| 430 | A | A | 0.0000 | |
| 431 | V | A | 0.0000 | |
| 432 | Y | A | 0.0000 | |
| 433 | D | A | 0.0000 | |
| 434 | Q | A | -0.8174 | |
| 435 | S | A | -0.4480 | |
| 436 | A | A | 0.0000 | |
| 437 | T | A | -0.1046 | |
| 438 | A | A | 0.0000 | |
| 439 | L | A | 0.0000 | |
| 440 | H | A | 0.0000 | |
| 441 | F | A | 0.0000 | |
| 442 | L | A | 0.0000 | |
| 443 | G | A | 0.0000 | |
| 444 | R | A | -0.4620 | |
| 445 | V | A | 0.0000 | |
| 446 | A | A | -0.0867 | |
| 447 | N | A | -0.1285 | |
| 448 | P | A | 0.7695 | |
| 449 | L | A | 1.5603 |
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 | -0.4226 | 3.3581 | View | CSV | PDB |
| 4.5 | -0.4877 | 3.36 | View | CSV | PDB |
| 5.0 | -0.5644 | 3.3657 | View | CSV | PDB |
| 5.5 | -0.6391 | 3.3811 | View | CSV | PDB |
| 6.0 | -0.6993 | 3.4148 | View | CSV | PDB |
| 6.5 | -0.7375 | 3.4697 | View | CSV | PDB |
| 7.0 | -0.7546 | 3.5388 | View | CSV | PDB |
| 7.5 | -0.7572 | 3.6139 | View | CSV | PDB |
| 8.0 | -0.7507 | 3.6902 | View | CSV | PDB |
| 8.5 | -0.7352 | 3.7642 | View | CSV | PDB |
| 9.0 | -0.7084 | 3.8291 | 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