| Chain sequence(s) |
A: QSQNGKCEGCNPDKDEAPFFTELGAAKDLAGLRELMEERFGVKGEAIRIVPVVYTGKEGKSSQGCPIARYVIRRASEKEKLTVLARVRPNHTCETAVQVVAILLWDGIPKEKAERLYEELTEILSKYGIPTNRRCSQNETRNCTCQGEDPETRGASFSFGCSWSMYYNGCKFARSKKPRKFRLHGAEPEEEERLGRLLEELATEVAPIYEKLAPEAYANQVKFEEQAPDCRLGLKPGRPFSGVTCCLDFCAHSHRDQQNMPNGSTVVVTLNRPDNREVGACPEDEQFHVLPEYVLSEVDANGSREGMEKAIRDGAIERLQSFRRRRVIRIGGGGGSGGGGSGGGGSVQEIEYWSDSEHNFEDPEVGGVAIAPEHGSILIECAKKEVHATTKVENPDRKNPTRISLVLYRHKNLFLPKHGLALWEAKCACKARKEEECGKNGSDHVSQKNHGKQEKREPTG
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. (00:00:02)
[INFO] FoldX: Starting FoldX energy minimization (00:00:02)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:09:43)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/2072927e2f3ac3a/tmp/folded.pdb (00:09:43)
[INFO] Main: Simulation completed successfully. (00:12:08)
|
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 | Q | A | -1.9384 | |
| 2 | S | A | -1.7843 | |
| 3 | Q | A | -2.1044 | |
| 4 | N | A | -1.9595 | |
| 5 | G | A | -2.0915 | |
| 6 | K | A | -2.7539 | |
| 7 | C | A | -2.2607 | |
| 8 | E | A | -2.5947 | |
| 9 | G | A | -1.9523 | |
| 10 | C | A | -2.1459 | |
| 11 | N | A | -2.9003 | |
| 12 | P | A | -3.1561 | |
| 13 | D | A | -3.7020 | |
| 14 | K | A | -3.6092 | |
| 15 | D | A | -2.9956 | |
| 16 | E | A | -2.8514 | |
| 17 | A | A | -1.2205 | |
| 18 | P | A | -0.7250 | |
| 19 | F | A | -0.5141 | |
| 20 | F | A | 0.0000 | |
| 21 | T | A | -0.3806 | |
| 22 | E | A | -0.8389 | |
| 23 | L | A | 0.0000 | |
| 24 | G | A | 0.0000 | |
| 25 | A | A | -0.7981 | |
| 26 | A | A | -1.8945 | |
| 27 | K | A | -2.8776 | |
| 28 | D | A | -2.0168 | |
| 29 | L | A | -1.1703 | |
| 30 | A | A | -1.3884 | |
| 31 | G | A | -1.8059 | |
| 32 | L | A | 0.0000 | |
| 33 | R | A | -2.0165 | |
| 34 | E | A | -2.7101 | |
| 35 | L | A | -1.4891 | |
| 36 | M | A | 0.0000 | |
| 37 | E | A | -2.1869 | |
| 38 | E | A | -2.7750 | |
| 39 | R | A | -1.7731 | |
| 40 | F | A | -1.1598 | |
| 41 | G | A | -1.1162 | |
| 42 | V | A | -0.8064 | |
| 43 | K | A | -2.5830 | |
| 44 | G | A | -2.2403 | |
| 45 | E | A | -3.0188 | |
| 46 | A | A | 0.0000 | |
| 47 | I | A | 0.0000 | |
| 48 | R | A | -0.9080 | |
| 49 | I | A | 0.0000 | |
| 50 | V | A | 0.0000 | |
| 51 | P | A | 0.0000 | |
| 52 | V | A | 0.0000 | |
| 53 | V | A | 0.7412 | |
| 54 | Y | A | -0.1182 | |
| 55 | T | A | -1.1810 | |
| 56 | G | A | -1.5149 | |
| 57 | K | A | -2.1122 | |
| 58 | E | A | -1.5304 | |
| 59 | G | A | 0.0000 | |
| 60 | K | A | -1.2841 | |
| 61 | S | A | 0.0000 | |
| 62 | S | A | -1.0262 | |
| 63 | Q | A | -1.1817 | |
| 64 | G | A | -1.2378 | |
| 65 | C | A | 0.0000 | |
| 66 | P | A | 0.0000 | |
| 67 | I | A | 0.0000 | |
| 68 | A | A | 0.0000 | |
| 69 | R | A | 0.0000 | |
| 70 | Y | A | -0.8285 | |
| 71 | V | A | 0.0000 | |
| 72 | I | A | 0.0000 | |
| 73 | R | A | -0.6575 | |
| 74 | R | A | -1.0952 | |
| 75 | A | A | -1.4455 | |
| 76 | S | A | -1.9193 | |
| 77 | E | A | -3.3024 | |
| 78 | K | A | -3.2786 | |
| 79 | E | A | 0.0000 | |
| 80 | K | A | -1.9293 | |
| 81 | L | A | 0.0000 | |
| 82 | T | A | 0.0000 | |
| 83 | V | A | 0.0000 | |
| 84 | L | A | 0.0000 | |
| 85 | A | A | 0.0000 | |
| 86 | R | A | 0.0000 | |
| 87 | V | A | 0.9151 | |
| 88 | R | A | 0.0000 | |
| 89 | P | A | -1.1585 | |
| 90 | N | A | -1.9725 | |
| 91 | H | A | 0.0000 | |
| 92 | T | A | -1.4547 | |
| 93 | C | A | -2.1488 | |
| 94 | E | A | -2.7763 | |
| 95 | T | A | -1.4228 | |
| 96 | A | A | 0.0000 | |
| 97 | V | A | 0.0000 | |
| 98 | Q | A | 0.0000 | |
| 99 | V | A | 0.0000 | |
| 100 | V | A | 0.0000 | |
| 101 | A | A | 0.0000 | |
| 102 | I | A | 0.0000 | |
| 103 | L | A | 0.0000 | |
| 104 | L | A | 0.0000 | |
| 105 | W | A | 0.0000 | |
| 106 | D | A | -1.9831 | |
| 107 | G | A | -1.0480 | |
| 108 | I | A | 0.0000 | |
| 109 | P | A | -1.8799 | |
| 110 | K | A | -3.0877 | |
| 111 | E | A | -3.4151 | |
| 112 | K | A | -2.8674 | |
| 113 | A | A | 0.0000 | |
| 114 | E | A | -3.2288 | |
| 115 | R | A | -3.5433 | |
| 116 | L | A | 0.0000 | |
| 117 | Y | A | 0.0000 | |
| 118 | E | A | -3.3681 | |
| 119 | E | A | -2.5559 | |
| 120 | L | A | 0.0000 | |
| 121 | T | A | 0.0000 | |
| 122 | E | A | -3.3018 | |
| 123 | I | A | 0.0000 | |
| 124 | L | A | 0.0000 | |
| 125 | S | A | -2.4576 | |
| 126 | K | A | -2.4454 | |
| 127 | Y | A | -1.5904 | |
| 128 | G | A | -0.8322 | |
| 129 | I | A | -0.0712 | |
| 130 | P | A | -0.2514 | |
| 131 | T | A | -0.8655 | |
| 132 | N | A | -1.8877 | |
| 133 | R | A | -2.0711 | |
| 134 | R | A | -2.8463 | |
| 135 | C | A | -1.8069 | |
| 136 | S | A | -1.5154 | |
| 137 | Q | A | -1.8052 | |
| 138 | N | A | 0.0000 | |
| 139 | E | A | -2.8073 | |
| 140 | T | A | -2.0391 | |
| 141 | R | A | -2.9929 | |
| 142 | N | A | -1.8092 | |
| 143 | C | A | 0.0000 | |
| 144 | T | A | -1.0283 | |
| 145 | C | A | 0.0000 | |
| 146 | Q | A | 0.0000 | |
| 147 | G | A | 0.0000 | |
| 148 | E | A | -2.2739 | |
| 149 | D | A | -2.8564 | |
| 150 | P | A | -2.3096 | |
| 151 | E | A | -3.0675 | |
| 152 | T | A | -2.9530 | |
| 153 | R | A | -2.6122 | |
| 154 | G | A | 0.0000 | |
| 155 | A | A | 0.0000 | |
| 156 | S | A | 0.0000 | |
| 157 | F | A | 0.0000 | |
| 158 | S | A | -0.2979 | |
| 159 | F | A | 0.0000 | |
| 160 | G | A | 0.0000 | |
| 161 | C | A | 0.0000 | |
| 162 | S | A | -0.5064 | |
| 163 | W | A | -0.3849 | |
| 164 | S | A | 0.0000 | |
| 165 | M | A | 1.0816 | |
| 166 | Y | A | 1.4291 | |
| 167 | Y | A | 0.3280 | |
| 168 | N | A | -0.4025 | |
| 169 | G | A | 0.0000 | |
| 170 | C | A | 0.0000 | |
| 171 | K | A | -1.2672 | |
| 172 | F | A | -1.9471 | |
| 173 | A | A | 0.0000 | |
| 174 | R | A | -2.9551 | |
| 175 | S | A | -2.7860 | |
| 176 | K | A | -3.2694 | |
| 177 | K | A | -2.9978 | |
| 178 | P | A | -2.4303 | |
| 179 | R | A | -2.0335 | |
| 180 | K | A | -1.6034 | |
| 181 | F | A | -1.9118 | |
| 182 | R | A | -2.4591 | |
| 183 | L | A | 0.0000 | |
| 184 | H | A | -1.6914 | |
| 185 | G | A | -1.3615 | |
| 186 | A | A | -1.4071 | |
| 187 | E | A | -2.2487 | |
| 188 | P | A | -2.7198 | |
| 189 | E | A | -3.4592 | |
| 190 | E | A | -3.3071 | |
| 191 | E | A | -3.5173 | |
| 192 | E | A | -4.3235 | |
| 193 | R | A | -3.9382 | |
| 194 | L | A | 0.0000 | |
| 195 | G | A | 0.0000 | |
| 196 | R | A | -3.1629 | |
| 197 | L | A | -2.1870 | |
| 198 | L | A | 0.0000 | |
| 199 | E | A | -1.7497 | |
| 200 | E | A | -2.0969 | |
| 201 | L | A | 0.0000 | |
| 202 | A | A | 0.0000 | |
| 203 | T | A | -1.1852 | |
| 204 | E | A | -1.4123 | |
| 205 | V | A | 0.0000 | |
| 206 | A | A | 0.0000 | |
| 207 | P | A | -1.2450 | |
| 208 | I | A | -0.8942 | |
| 209 | Y | A | 0.0000 | |
| 210 | E | A | -2.1571 | |
| 211 | K | A | -2.4039 | |
| 212 | L | A | 0.0000 | |
| 213 | A | A | 0.0000 | |
| 214 | P | A | -1.5699 | |
| 215 | E | A | -1.6238 | |
| 216 | A | A | 0.0000 | |
| 217 | Y | A | 0.0000 | |
| 218 | A | A | -1.0458 | |
| 219 | N | A | -1.0026 | |
| 220 | Q | A | 0.0000 | |
| 221 | V | A | -0.6948 | |
| 222 | K | A | -1.4183 | |
| 223 | F | A | -0.3000 | |
| 224 | E | A | -1.3206 | |
| 225 | E | A | -2.4399 | |
| 226 | Q | A | -2.1224 | |
| 227 | A | A | 0.0000 | |
| 228 | P | A | -1.4395 | |
| 229 | D | A | -1.5958 | |
| 230 | C | A | 0.0000 | |
| 231 | R | A | 0.0000 | |
| 232 | L | A | 0.0000 | |
| 233 | G | A | -0.8444 | |
| 234 | L | A | -0.1880 | |
| 235 | K | A | -1.5070 | |
| 236 | P | A | -1.1364 | |
| 237 | G | A | -1.1717 | |
| 238 | R | A | -0.9275 | |
| 239 | P | A | 0.0000 | |
| 240 | F | A | 0.0000 | |
| 241 | S | A | 0.0000 | |
| 242 | G | A | 0.0000 | |
| 243 | V | A | 0.0000 | |
| 244 | T | A | 0.0000 | |
| 245 | C | A | 0.0000 | |
| 246 | C | A | 0.0756 | |
| 247 | L | A | 0.0000 | |
| 248 | D | A | 0.0000 | |
| 249 | F | A | 0.0000 | |
| 250 | C | A | 0.0000 | |
| 251 | A | A | 0.0000 | |
| 252 | H | A | 0.0000 | |
| 253 | S | A | -0.4716 | |
| 254 | H | A | -1.0994 | |
| 255 | R | A | -1.6783 | |
| 256 | D | A | -1.8752 | |
| 257 | Q | A | -2.3204 | |
| 258 | Q | A | -1.7347 | |
| 259 | N | A | 0.0000 | |
| 260 | M | A | -1.0536 | |
| 261 | P | A | -1.1472 | |
| 262 | N | A | -1.3500 | |
| 263 | G | A | 0.0000 | |
| 264 | S | A | 0.0000 | |
| 265 | T | A | 0.0000 | |
| 266 | V | A | 0.0000 | |
| 267 | V | A | 0.0000 | |
| 268 | V | A | 0.0000 | |
| 269 | T | A | 0.0000 | |
| 270 | L | A | 0.0000 | |
| 271 | N | A | 0.0000 | |
| 272 | R | A | -1.4267 | |
| 273 | P | A | -1.4688 | |
| 274 | D | A | -1.7257 | |
| 275 | N | A | 0.0000 | |
| 276 | R | A | -1.7177 | |
| 277 | E | A | -2.1382 | |
| 278 | V | A | -1.1042 | |
| 279 | G | A | -0.9116 | |
| 280 | A | A | -0.7909 | |
| 281 | C | A | -0.2348 | |
| 282 | P | A | -1.0945 | |
| 283 | E | A | -1.9861 | |
| 284 | D | A | -1.5230 | |
| 285 | E | A | -0.8618 | |
| 286 | Q | A | 0.0000 | |
| 287 | F | A | 0.0000 | |
| 288 | H | A | 0.0000 | |
| 289 | V | A | 0.0000 | |
| 290 | L | A | 0.0000 | |
| 291 | P | A | 0.0000 | |
| 292 | E | A | -0.9915 | |
| 293 | Y | A | 0.0000 | |
| 294 | V | A | 0.0000 | |
| 295 | L | A | -0.3899 | |
| 296 | S | A | 0.0000 | |
| 297 | E | A | -2.4394 | |
| 298 | V | A | -2.2192 | |
| 299 | D | A | -2.1839 | |
| 300 | A | A | -1.2123 | |
| 301 | N | A | -1.7548 | |
| 302 | G | A | -1.9645 | |
| 303 | S | A | -2.7486 | |
| 304 | R | A | -3.9444 | |
| 305 | E | A | -3.8159 | |
| 306 | G | A | -3.1880 | |
| 307 | M | A | 0.0000 | |
| 308 | E | A | -3.8422 | |
| 309 | K | A | -4.1262 | |
| 310 | A | A | -2.6970 | |
| 311 | I | A | -3.0098 | |
| 312 | R | A | -3.8724 | |
| 313 | D | A | -3.3920 | |
| 314 | G | A | -2.5595 | |
| 315 | A | A | 0.0000 | |
| 316 | I | A | 0.0000 | |
| 317 | E | A | -2.2752 | |
| 318 | R | A | -2.4810 | |
| 319 | L | A | -1.3325 | |
| 320 | Q | A | -2.1169 | |
| 321 | S | A | -1.7606 | |
| 322 | F | A | 0.0000 | |
| 323 | R | A | -1.8191 | |
| 324 | R | A | 0.0000 | |
| 325 | R | A | -0.8243 | |
| 326 | R | A | 0.0000 | |
| 327 | V | A | 0.0000 | |
| 328 | I | A | -1.2096 | |
| 329 | R | A | -1.8943 | |
| 330 | I | A | -0.1883 | |
| 331 | G | A | -0.9458 | |
| 332 | G | A | -1.1635 | |
| 333 | G | A | -1.0576 | |
| 334 | G | A | -1.2356 | |
| 335 | G | A | -1.2074 | |
| 336 | S | A | -0.9669 | |
| 337 | G | A | -1.1431 | |
| 338 | G | A | -1.1522 | |
| 339 | G | A | -1.0802 | |
| 340 | G | A | -1.1175 | |
| 341 | S | A | -0.8652 | |
| 342 | G | A | -1.0619 | |
| 343 | G | A | -1.1713 | |
| 344 | G | A | -0.9879 | |
| 345 | G | A | -1.0857 | |
| 346 | S | A | -0.7403 | |
| 347 | V | A | -0.5280 | |
| 348 | Q | A | -1.7906 | |
| 349 | E | A | -2.3659 | |
| 350 | I | A | -1.0505 | |
| 351 | E | A | -1.8307 | |
| 352 | Y | A | -0.3210 | |
| 353 | W | A | -0.0915 | |
| 354 | S | A | 0.0000 | |
| 355 | D | A | -1.6301 | |
| 356 | S | A | 0.0000 | |
| 357 | E | A | -2.7109 | |
| 358 | H | A | -2.4117 | |
| 359 | N | A | -2.3419 | |
| 360 | F | A | -2.0477 | |
| 361 | E | A | -2.9752 | |
| 362 | D | A | -2.5033 | |
| 363 | P | A | -1.8963 | |
| 364 | E | A | -2.5707 | |
| 365 | V | A | 0.0000 | |
| 366 | G | A | 0.0000 | |
| 367 | G | A | 0.0000 | |
| 368 | V | A | 0.0000 | |
| 369 | A | A | 0.0000 | |
| 370 | I | A | 0.0000 | |
| 371 | A | A | 0.0000 | |
| 372 | P | A | 0.0000 | |
| 373 | E | A | -0.9195 | |
| 374 | H | A | 0.0000 | |
| 375 | G | A | 0.0000 | |
| 376 | S | A | 0.0000 | |
| 377 | I | A | 0.0000 | |
| 378 | L | A | 0.0000 | |
| 379 | I | A | 0.0000 | |
| 380 | E | A | 0.0000 | |
| 381 | C | A | 0.0000 | |
| 382 | A | A | 0.0000 | |
| 383 | K | A | -1.6813 | |
| 384 | K | A | -1.1463 | |
| 385 | E | A | 0.0000 | |
| 386 | V | A | 0.0000 | |
| 387 | H | A | 0.0000 | |
| 388 | A | A | 0.0000 | |
| 389 | T | A | -0.0268 | |
| 390 | T | A | 0.0000 | |
| 391 | K | A | 0.0000 | |
| 392 | V | A | 0.0000 | |
| 393 | E | A | -1.4346 | |
| 394 | N | A | -2.0803 | |
| 395 | P | A | 0.0000 | |
| 396 | D | A | -2.7071 | |
| 397 | R | A | -2.8560 | |
| 398 | K | A | -3.6970 | |
| 399 | N | A | -2.8931 | |
| 400 | P | A | 0.0000 | |
| 401 | T | A | 0.0000 | |
| 402 | R | A | 0.0000 | |
| 403 | I | A | 0.0000 | |
| 404 | S | A | 0.0000 | |
| 405 | L | A | 0.0000 | |
| 406 | V | A | 0.3093 | |
| 407 | L | A | 0.0000 | |
| 408 | Y | A | 0.0000 | |
| 409 | R | A | 0.0000 | |
| 410 | H | A | -0.8705 | |
| 411 | K | A | -1.3113 | |
| 412 | N | A | -0.6061 | |
| 413 | L | A | 0.0000 | |
| 414 | F | A | 0.1344 | |
| 415 | L | A | 0.0216 | |
| 416 | P | A | -1.1678 | |
| 417 | K | A | -2.2054 | |
| 418 | H | A | 0.0000 | |
| 419 | G | A | 0.0000 | |
| 420 | L | A | -0.9212 | |
| 421 | A | A | -0.2568 | |
| 422 | L | A | 0.6474 | |
| 423 | W | A | -0.3823 | |
| 424 | E | A | -1.7715 | |
| 425 | A | A | -0.8389 | |
| 426 | K | A | -1.6177 | |
| 427 | C | A | -1.5027 | |
| 428 | A | A | -1.7253 | |
| 429 | C | A | -2.4656 | |
| 430 | K | A | -3.8292 | |
| 431 | A | A | -3.3899 | |
| 432 | R | A | -4.7496 | |
| 433 | K | A | -5.1445 | |
| 434 | E | A | -5.2911 | |
| 435 | E | A | -5.4999 | |
| 436 | E | A | -5.3213 | |
| 437 | C | A | -3.4581 | |
| 438 | G | A | -3.9224 | |
| 439 | K | A | -4.3808 | |
| 440 | N | A | -3.8357 | |
| 441 | G | A | -2.4665 | |
| 442 | S | A | -2.1303 | |
| 443 | D | A | -2.7493 | |
| 444 | H | A | -1.5925 | |
| 445 | V | A | 0.0527 | |
| 446 | S | A | -0.9868 | |
| 447 | Q | A | -2.2907 | |
| 448 | K | A | -3.0368 | |
| 449 | N | A | -3.2102 | |
| 450 | H | A | -2.9356 | |
| 451 | G | A | -2.8246 | |
| 452 | K | A | -3.5822 | |
| 453 | Q | A | -3.8337 | |
| 454 | E | A | -4.4688 | |
| 455 | K | A | -4.4786 | |
| 456 | R | A | -4.2649 | |
| 457 | E | A | -3.5616 | |
| 458 | P | A | -1.9353 | |
| 459 | T | A | -1.1331 | |
| 460 | G | A | -0.7523 |
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 | -1.0716 | 1.9542 | View | CSV | PDB |
| 4.5 | -1.1578 | 1.9136 | View | CSV | PDB |
| 5.0 | -1.2691 | 1.8671 | View | CSV | PDB |
| 5.5 | -1.3822 | 1.8338 | View | CSV | PDB |
| 6.0 | -1.4707 | 1.8426 | View | CSV | PDB |
| 6.5 | -1.5146 | 1.8693 | View | CSV | PDB |
| 7.0 | -1.5105 | 1.9649 | View | CSV | PDB |
| 7.5 | -1.4722 | 2.091 | View | CSV | PDB |
| 8.0 | -1.4157 | 2.2339 | View | CSV | PDB |
| 8.5 | -1.3496 | 2.3858 | View | CSV | PDB |
| 9.0 | -1.277 | 2.5431 | 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