| Chain sequence(s) | MDTSKRSIRVLMFPWLAHGHISPFLELAKALAKRNFVTYICSSSINLNTIKKTLPPKYSISVKLVELQIPTTPQLPPHYHTTNGLPPHLMDHLKRALDSARPEFSTILKTLQPDLVIYDFLQPWAPEEAALQNIPAVVFFSTGAAASSFIMYHCFGAARSAAYPFPSIYIREYEYGNFCRLVRPTSCDANDHVKVSDCIKRSFNVVLMKTFREMEGKYIEFHSELTQKKVVPVGPLVQVDDDGINNDNTLIRDEKNDRIIEWLDQKDRKSTIFASFGSEYFLSENEIEEIGFGLELSKVNFIWVLRFPVREKIITIDEKLPEGFLERVRGRGMVVEDWAPQRRILLHPSVGGFLSHCGWSSVMEGIFSGVPIVAVPMHLDQPLNARLVEELGVGEEVVRGKDGRVERDEVARVVKRVVLEGEELWRRAAEMSEMMIEKGEEELDEVVEELVGLCERDERLIHESQSFMMGLNI 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] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:01)
[INFO] FoldX: Starting FoldX energy minimization (00:00:01)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:16:05)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/c7495d4ba608d/tmp/folded.pdb (00:16:05)
[INFO] Main: Simulation completed successfully. (00:23:22)
|
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 | 0.1278 | |
| 2 | D | A | -1.6486 | |
| 3 | T | A | -1.4889 | |
| 4 | S | A | -1.9511 | |
| 5 | K | A | -3.1690 | |
| 6 | R | A | -2.9279 | |
| 7 | S | A | -1.8580 | |
| 8 | I | A | -1.0168 | |
| 9 | R | A | -0.8963 | |
| 10 | V | A | 0.0000 | |
| 11 | L | A | 0.0000 | |
| 12 | M | A | 0.0000 | |
| 13 | F | A | 0.0000 | |
| 14 | P | A | 0.0000 | |
| 15 | W | A | 0.0000 | |
| 16 | L | A | 0.0000 | |
| 17 | A | A | 0.0000 | |
| 18 | H | A | -1.1898 | |
| 19 | G | A | -0.8745 | |
| 20 | H | A | -0.4962 | |
| 21 | I | A | 0.0000 | |
| 22 | S | A | -0.4668 | |
| 23 | P | A | 0.0000 | |
| 24 | F | A | 0.0000 | |
| 25 | L | A | 0.0000 | |
| 26 | E | A | 0.0000 | |
| 27 | L | A | 0.0000 | |
| 28 | A | A | 0.0000 | |
| 29 | K | A | -0.8322 | |
| 30 | A | A | 0.0000 | |
| 31 | L | A | 0.0000 | |
| 32 | A | A | -0.9871 | |
| 33 | K | A | -2.1904 | |
| 34 | R | A | -1.8340 | |
| 35 | N | A | -2.3226 | |
| 36 | F | A | 0.0000 | |
| 37 | V | A | -0.2943 | |
| 38 | T | A | 0.0000 | |
| 39 | Y | A | -0.2047 | |
| 40 | I | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | S | A | 0.0000 | |
| 43 | S | A | 0.0000 | |
| 44 | S | A | -1.0070 | |
| 45 | I | A | -0.3814 | |
| 46 | N | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | N | A | -2.0053 | |
| 49 | T | A | -1.5407 | |
| 50 | I | A | 0.0000 | |
| 51 | K | A | -2.9368 | |
| 52 | K | A | -2.7772 | |
| 53 | T | A | -1.4849 | |
| 54 | L | A | -1.2367 | |
| 55 | P | A | -1.5856 | |
| 56 | P | A | -1.1938 | |
| 57 | K | A | -1.5034 | |
| 58 | Y | A | 0.0000 | |
| 59 | S | A | -0.1909 | |
| 60 | I | A | 1.3989 | |
| 61 | S | A | 0.0430 | |
| 62 | V | A | 0.0000 | |
| 63 | K | A | -0.3408 | |
| 64 | L | A | -0.8056 | |
| 65 | V | A | -0.7451 | |
| 66 | E | A | -2.0297 | |
| 67 | L | A | 0.0000 | |
| 68 | Q | A | -1.9698 | |
| 69 | I | A | 0.0000 | |
| 70 | P | A | -0.8503 | |
| 71 | T | A | -0.6974 | |
| 72 | T | A | -0.7074 | |
| 73 | P | A | -0.8906 | |
| 74 | Q | A | -1.3709 | |
| 75 | L | A | 0.0000 | |
| 76 | P | A | -0.8088 | |
| 77 | P | A | -0.7787 | |
| 78 | H | A | -1.0223 | |
| 79 | Y | A | -0.5880 | |
| 80 | H | A | 0.0000 | |
| 81 | T | A | 0.0000 | |
| 82 | T | A | -0.7610 | |
| 83 | N | A | -1.0793 | |
| 84 | G | A | -0.7359 | |
| 85 | L | A | -0.3930 | |
| 86 | P | A | -0.4421 | |
| 87 | P | A | -0.7927 | |
| 88 | H | A | -1.2090 | |
| 89 | L | A | -0.9212 | |
| 90 | M | A | -0.9338 | |
| 91 | D | A | -2.2434 | |
| 92 | H | A | -1.9638 | |
| 93 | L | A | 0.0000 | |
| 94 | K | A | -2.0289 | |
| 95 | R | A | -2.8836 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -1.6790 | |
| 99 | S | A | -1.4422 | |
| 100 | A | A | 0.0000 | |
| 101 | R | A | -1.3318 | |
| 102 | P | A | -1.0263 | |
| 103 | E | A | -1.4721 | |
| 104 | F | A | 0.0000 | |
| 105 | S | A | 0.0000 | |
| 106 | T | A | -0.9288 | |
| 107 | I | A | -0.8768 | |
| 108 | L | A | 0.0000 | |
| 109 | K | A | -1.7639 | |
| 110 | T | A | -0.9730 | |
| 111 | L | A | -0.8450 | |
| 112 | Q | A | -1.9240 | |
| 113 | P | A | 0.0000 | |
| 114 | D | A | -1.2674 | |
| 115 | L | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | I | A | 0.0000 | |
| 118 | Y | A | 0.0000 | |
| 119 | D | A | 0.0000 | |
| 120 | F | A | 0.1935 | |
| 121 | L | A | 0.0998 | |
| 122 | Q | A | 0.0000 | |
| 123 | P | A | -0.5817 | |
| 124 | W | A | 0.0000 | |
| 125 | A | A | 0.0000 | |
| 126 | P | A | 0.0000 | |
| 127 | E | A | -0.7018 | |
| 128 | E | A | 0.0000 | |
| 129 | A | A | 0.0000 | |
| 130 | A | A | -0.1336 | |
| 131 | L | A | 0.6058 | |
| 132 | Q | A | -0.9595 | |
| 133 | N | A | -1.2697 | |
| 134 | I | A | 0.0000 | |
| 135 | P | A | 0.0000 | |
| 136 | A | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | V | A | 0.0000 | |
| 139 | F | A | 0.0000 | |
| 140 | F | A | 0.0000 | |
| 141 | S | A | 0.0000 | |
| 142 | T | A | -0.1282 | |
| 143 | G | A | 0.0000 | |
| 144 | A | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | A | A | 0.0000 | |
| 147 | S | A | 0.0000 | |
| 148 | S | A | 0.0000 | |
| 149 | F | A | 0.0000 | |
| 150 | I | A | 0.3945 | |
| 151 | M | A | 0.0000 | |
| 152 | Y | A | 0.2298 | |
| 153 | H | A | -0.3072 | |
| 154 | C | A | 0.1299 | |
| 155 | F | A | 0.7819 | |
| 156 | G | A | 0.0102 | |
| 157 | A | A | -0.2816 | |
| 158 | A | A | -0.8155 | |
| 159 | R | A | -1.8450 | |
| 160 | S | A | -1.0514 | |
| 161 | A | A | -0.5887 | |
| 162 | A | A | -0.2588 | |
| 163 | Y | A | 0.0000 | |
| 164 | P | A | -0.0398 | |
| 165 | F | A | 0.0415 | |
| 166 | P | A | -0.0905 | |
| 167 | S | A | -0.2486 | |
| 168 | I | A | 0.0000 | |
| 169 | Y | A | 0.4205 | |
| 170 | I | A | 0.2368 | |
| 171 | R | A | -0.5587 | |
| 172 | E | A | -1.8585 | |
| 173 | Y | A | -1.4671 | |
| 174 | E | A | 0.0000 | |
| 175 | Y | A | 0.2552 | |
| 176 | G | A | -0.7417 | |
| 177 | N | A | -1.3574 | |
| 178 | F | A | -0.5158 | |
| 179 | C | A | -1.0697 | |
| 180 | R | A | -2.2138 | |
| 181 | L | A | -0.9976 | |
| 182 | V | A | 0.0000 | |
| 183 | R | A | -2.2541 | |
| 184 | P | A | -1.9382 | |
| 185 | T | A | -1.0865 | |
| 186 | S | A | -1.1041 | |
| 187 | C | A | -0.4033 | |
| 188 | D | A | -2.2173 | |
| 189 | A | A | -1.7867 | |
| 190 | N | A | -1.3731 | |
| 191 | D | A | -1.0302 | |
| 192 | H | A | -0.2905 | |
| 193 | V | A | 0.2316 | |
| 194 | K | A | -0.3697 | |
| 195 | V | A | -0.1536 | |
| 196 | S | A | -0.3640 | |
| 197 | D | A | -1.0778 | |
| 198 | C | A | 0.0000 | |
| 199 | I | A | 0.0000 | |
| 200 | K | A | -2.5119 | |
| 201 | R | A | -1.8750 | |
| 202 | S | A | 0.0000 | |
| 203 | F | A | -0.4099 | |
| 204 | N | A | -1.7711 | |
| 205 | V | A | 0.0000 | |
| 206 | V | A | 0.0000 | |
| 207 | L | A | 0.0000 | |
| 208 | M | A | 0.0000 | |
| 209 | K | A | 0.0000 | |
| 210 | T | A | 0.0000 | |
| 211 | F | A | 0.0000 | |
| 212 | R | A | -2.3342 | |
| 213 | E | A | -2.4242 | |
| 214 | M | A | 0.0000 | |
| 215 | E | A | 0.0000 | |
| 216 | G | A | -2.0265 | |
| 217 | K | A | -2.1799 | |
| 218 | Y | A | 0.0000 | |
| 219 | I | A | 0.0000 | |
| 220 | E | A | -2.8347 | |
| 221 | F | A | -1.6557 | |
| 222 | H | A | 0.0000 | |
| 223 | S | A | -2.2068 | |
| 224 | E | A | -2.5781 | |
| 225 | L | A | -0.8699 | |
| 226 | T | A | -1.4592 | |
| 227 | Q | A | -2.4114 | |
| 228 | K | A | -2.2883 | |
| 229 | K | A | -2.0529 | |
| 230 | V | A | 0.0000 | |
| 231 | V | A | 0.0000 | |
| 232 | P | A | 0.0000 | |
| 233 | V | A | 0.0000 | |
| 234 | G | A | 0.0000 | |
| 235 | P | A | 0.0000 | |
| 236 | L | A | 0.0000 | |
| 237 | V | A | -0.0699 | |
| 238 | Q | A | -0.7635 | |
| 239 | V | A | -0.4293 | |
| 240 | D | A | -2.7380 | |
| 241 | D | A | -2.9076 | |
| 242 | D | A | -2.9640 | |
| 243 | G | A | -1.5080 | |
| 244 | I | A | -0.6146 | |
| 245 | N | A | -2.1182 | |
| 246 | N | A | -2.7238 | |
| 247 | D | A | -2.8772 | |
| 248 | N | A | -2.0009 | |
| 249 | T | A | -0.2592 | |
| 250 | L | A | 0.9358 | |
| 251 | I | A | 1.2014 | |
| 252 | R | A | -1.5959 | |
| 253 | D | A | -2.5421 | |
| 254 | E | A | -3.7353 | |
| 255 | K | A | -3.2758 | |
| 256 | N | A | -2.9837 | |
| 257 | D | A | -3.3251 | |
| 258 | R | A | -3.7932 | |
| 259 | I | A | 0.0000 | |
| 260 | I | A | -2.4358 | |
| 261 | E | A | -3.3589 | |
| 262 | W | A | -2.2839 | |
| 263 | L | A | 0.0000 | |
| 264 | D | A | -3.7171 | |
| 265 | Q | A | -3.1472 | |
| 266 | K | A | -3.1578 | |
| 267 | D | A | -3.6226 | |
| 268 | R | A | -3.5795 | |
| 269 | K | A | -2.0322 | |
| 270 | S | A | -1.5131 | |
| 271 | T | A | 0.0000 | |
| 272 | I | A | 0.0000 | |
| 273 | F | A | 0.0000 | |
| 274 | A | A | 0.0000 | |
| 275 | S | A | 0.0000 | |
| 276 | F | A | 0.0000 | |
| 277 | G | A | -0.3556 | |
| 278 | S | A | -0.7453 | |
| 279 | E | A | -1.1107 | |
| 280 | Y | A | -0.1301 | |
| 281 | F | A | 0.2875 | |
| 282 | L | A | -0.3008 | |
| 283 | S | A | -1.0783 | |
| 284 | E | A | -2.4284 | |
| 285 | N | A | -2.0338 | |
| 286 | E | A | 0.0000 | |
| 287 | I | A | 0.0000 | |
| 288 | E | A | -1.8512 | |
| 289 | E | A | 0.0000 | |
| 290 | I | A | 0.0000 | |
| 291 | G | A | 0.0000 | |
| 292 | F | A | -0.3087 | |
| 293 | G | A | 0.0000 | |
| 294 | L | A | 0.0000 | |
| 295 | E | A | -0.4934 | |
| 296 | L | A | -0.4906 | |
| 297 | S | A | 0.0000 | |
| 298 | K | A | -1.7577 | |
| 299 | V | A | 0.0000 | |
| 300 | N | A | -1.1637 | |
| 301 | F | A | 0.0000 | |
| 302 | I | A | 0.0000 | |
| 303 | W | A | 0.0000 | |
| 304 | V | A | 0.0000 | |
| 305 | L | A | 0.0000 | |
| 306 | R | A | -0.7177 | |
| 307 | F | A | -0.6993 | |
| 308 | P | A | -0.5734 | |
| 309 | V | A | 0.2083 | |
| 310 | R | A | -1.4771 | |
| 311 | E | A | -1.0883 | |
| 312 | K | A | -0.9486 | |
| 313 | I | A | 1.0908 | |
| 314 | I | A | -0.3531 | |
| 315 | T | A | -1.0947 | |
| 316 | I | A | -1.4814 | |
| 317 | D | A | -2.9342 | |
| 318 | E | A | -3.1045 | |
| 319 | K | A | -2.5967 | |
| 320 | L | A | 0.0000 | |
| 321 | P | A | -2.0251 | |
| 322 | E | A | -2.9176 | |
| 323 | G | A | -2.0815 | |
| 324 | F | A | 0.0000 | |
| 325 | L | A | -1.9563 | |
| 326 | E | A | -3.1202 | |
| 327 | R | A | -2.7663 | |
| 328 | V | A | 0.0000 | |
| 329 | R | A | -2.9719 | |
| 330 | G | A | -1.9686 | |
| 331 | R | A | -1.5808 | |
| 332 | G | A | -1.2576 | |
| 333 | M | A | -0.1575 | |
| 334 | V | A | -0.0298 | |
| 335 | V | A | 0.0000 | |
| 336 | E | A | -1.3037 | |
| 337 | D | A | -0.9948 | |
| 338 | W | A | 0.0981 | |
| 339 | A | A | 0.0000 | |
| 340 | P | A | -0.8194 | |
| 341 | Q | A | -0.7536 | |
| 342 | R | A | -1.0504 | |
| 343 | R | A | -1.7910 | |
| 344 | I | A | 0.0000 | |
| 345 | L | A | 0.0000 | |
| 346 | L | A | 0.7402 | |
| 347 | H | A | -0.5201 | |
| 348 | P | A | -1.2082 | |
| 349 | S | A | 0.0000 | |
| 350 | V | A | 0.0000 | |
| 351 | G | A | 0.0000 | |
| 352 | G | A | 0.0000 | |
| 353 | F | A | 0.0000 | |
| 354 | L | A | 0.0000 | |
| 355 | S | A | 0.0000 | |
| 356 | H | A | -0.1767 | |
| 357 | C | A | 0.0000 | |
| 358 | G | A | -0.0664 | |
| 359 | W | A | 0.0000 | |
| 360 | S | A | -0.2539 | |
| 361 | S | A | -0.2791 | |
| 362 | V | A | 0.0000 | |
| 363 | M | A | 0.0000 | |
| 364 | E | A | -0.4118 | |
| 365 | G | A | 0.0000 | |
| 366 | I | A | 0.0000 | |
| 367 | F | A | 0.2498 | |
| 368 | S | A | 0.1767 | |
| 369 | G | A | -0.6730 | |
| 370 | V | A | 0.0000 | |
| 371 | P | A | 0.0000 | |
| 372 | I | A | 0.0000 | |
| 373 | V | A | 0.0000 | |
| 374 | A | A | 0.0000 | |
| 375 | V | A | 0.0000 | |
| 376 | P | A | 0.0000 | |
| 377 | M | A | 0.0000 | |
| 378 | H | A | 0.0604 | |
| 379 | L | A | 0.8690 | |
| 380 | D | A | 0.4686 | |
| 381 | Q | A | 0.0000 | |
| 382 | P | A | 0.1436 | |
| 383 | L | A | 0.0000 | |
| 384 | N | A | 0.0000 | |
| 385 | A | A | 0.0000 | |
| 386 | R | A | -0.5351 | |
| 387 | L | A | 0.0000 | |
| 388 | V | A | 0.0000 | |
| 389 | E | A | -0.8771 | |
| 390 | E | A | -0.8632 | |
| 391 | L | A | -0.4998 | |
| 392 | G | A | -0.9399 | |
| 393 | V | A | 0.0000 | |
| 394 | G | A | 0.0000 | |
| 395 | E | A | -0.5445 | |
| 396 | E | A | 0.0000 | |
| 397 | V | A | 0.0000 | |
| 398 | V | A | 0.0724 | |
| 399 | R | A | -1.2176 | |
| 400 | G | A | -1.9740 | |
| 401 | K | A | -3.0481 | |
| 402 | D | A | -3.1548 | |
| 403 | G | A | -2.1919 | |
| 404 | R | A | -2.0622 | |
| 405 | V | A | 0.0000 | |
| 406 | E | A | -1.8064 | |
| 407 | R | A | -1.9159 | |
| 408 | D | A | -2.4107 | |
| 409 | E | A | -1.8034 | |
| 410 | V | A | 0.0000 | |
| 411 | A | A | 0.0000 | |
| 412 | R | A | -2.2033 | |
| 413 | V | A | 0.0000 | |
| 414 | V | A | 0.0000 | |
| 415 | K | A | -1.9677 | |
| 416 | R | A | -2.6683 | |
| 417 | V | A | 0.0000 | |
| 418 | V | A | 0.0000 | |
| 419 | L | A | -0.6649 | |
| 420 | E | A | -2.5870 | |
| 421 | G | A | 0.0000 | |
| 422 | E | A | -3.2826 | |
| 423 | E | A | -3.0334 | |
| 424 | L | A | -2.2995 | |
| 425 | W | A | -2.2272 | |
| 426 | R | A | -3.0036 | |
| 427 | R | A | -2.7368 | |
| 428 | A | A | 0.0000 | |
| 429 | A | A | -1.9305 | |
| 430 | E | A | -2.6129 | |
| 431 | M | A | 0.0000 | |
| 432 | S | A | 0.0000 | |
| 433 | E | A | -2.1304 | |
| 434 | M | A | -1.3835 | |
| 435 | M | A | 0.0000 | |
| 436 | I | A | -0.0416 | |
| 437 | E | A | -2.1962 | |
| 438 | K | A | -2.6576 | |
| 439 | G | A | -2.1324 | |
| 440 | E | A | -3.3489 | |
| 441 | E | A | -3.6076 | |
| 442 | E | A | 0.0000 | |
| 443 | L | A | 0.0000 | |
| 444 | D | A | -3.2789 | |
| 445 | E | A | -2.4219 | |
| 446 | V | A | 0.0000 | |
| 447 | V | A | -1.7317 | |
| 448 | E | A | -2.3476 | |
| 449 | E | A | -1.6238 | |
| 450 | L | A | 0.0000 | |
| 451 | V | A | -0.8568 | |
| 452 | G | A | -1.2781 | |
| 453 | L | A | 0.0000 | |
| 454 | C | A | -1.7026 | |
| 455 | E | A | -2.5612 | |
| 456 | R | A | -3.0246 | |
| 457 | D | A | -2.6100 | |
| 458 | E | A | -3.5475 | |
| 459 | R | A | -3.5269 | |
| 460 | L | A | -1.3680 | |
| 461 | I | A | -1.2319 | |
| 462 | H | A | -2.3728 | |
| 463 | E | A | -1.9326 | |
| 464 | S | A | -0.5665 | |
| 465 | Q | A | -0.6733 | |
| 466 | S | A | 0.3145 | |
| 467 | F | A | 1.7276 | |
| 468 | M | A | 1.5633 | |
| 469 | M | A | 1.7260 | |
| 470 | G | A | 1.6253 | |
| 471 | L | A | 2.3482 | |
| 472 | N | A | 1.0017 | |
| 473 | I | A | 1.9079 |
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 | -0.6842 | 4.1343 | View | CSV | PDB |
| 4.5 | -0.7613 | 4.0923 | View | CSV | PDB |
| 5.0 | -0.8567 | 4.027 | View | CSV | PDB |
| 5.5 | -0.9549 | 3.953 | View | CSV | PDB |
| 6.0 | -1.0415 | 3.953 | View | CSV | PDB |
| 6.5 | -1.1048 | 3.953 | View | CSV | PDB |
| 7.0 | -1.1399 | 3.953 | View | CSV | PDB |
| 7.5 | -1.1523 | 3.953 | View | CSV | PDB |
| 8.0 | -1.1507 | 3.953 | View | CSV | PDB |
| 8.5 | -1.1391 | 3.953 | View | CSV | PDB |
| 9.0 | -1.1168 | 3.953 | 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