| Chain sequence(s) |
A: LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEGDDDHPDSIEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDAFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGPDYVLEITPSCRPDRNEPLRIQLTLISIAMRLLHVVGGGLGSANQAMAISVIERALNLTELQRNLFIFSLELDPSRAEEIAEQAIKLNEALAP
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] (00:00:00)
[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 (00:05:48)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/46a9c9c39b27ffe/tmp/folded.pdb (00:05:48)
[INFO] Main: Simulation completed successfully. (00:07:55)
|
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 | L | A | 1.9776 | |
| 2 | V | A | 1.9117 | |
| 3 | P | A | 0.5869 | |
| 4 | V | A | 0.0000 | |
| 5 | Y | A | 0.0000 | |
| 6 | I | A | 0.0000 | |
| 7 | Y | A | -0.6984 | |
| 8 | S | A | 0.0000 | |
| 9 | P | A | -1.2902 | |
| 10 | E | A | -2.1053 | |
| 11 | Y | A | 0.0000 | |
| 12 | V | A | -0.8140 | |
| 13 | S | A | -1.1350 | |
| 14 | M | A | -1.0043 | |
| 15 | C | A | 0.0000 | |
| 16 | D | A | -1.3107 | |
| 17 | S | A | -0.9662 | |
| 18 | L | A | 0.0000 | |
| 19 | A | A | -0.6850 | |
| 20 | K | A | -1.1838 | |
| 21 | I | A | 0.0000 | |
| 22 | P | A | -1.2856 | |
| 23 | K | A | -1.9243 | |
| 24 | R | A | 0.0000 | |
| 25 | A | A | -0.5846 | |
| 26 | S | A | -0.9016 | |
| 27 | M | A | 0.0000 | |
| 28 | V | A | 0.0000 | |
| 29 | H | A | -0.5715 | |
| 30 | S | A | -1.1882 | |
| 31 | L | A | 0.0000 | |
| 32 | I | A | 0.0000 | |
| 33 | E | A | -1.9857 | |
| 34 | A | A | -1.3767 | |
| 35 | Y | A | -0.7858 | |
| 36 | A | A | -1.2069 | |
| 37 | L | A | 0.0000 | |
| 38 | H | A | -1.8966 | |
| 39 | K | A | -2.5543 | |
| 40 | Q | A | -1.3210 | |
| 41 | M | A | 0.0000 | |
| 42 | R | A | -1.4950 | |
| 43 | I | A | -1.0483 | |
| 44 | V | A | -0.8936 | |
| 45 | K | A | -1.9065 | |
| 46 | P | A | -0.9598 | |
| 47 | K | A | -0.5146 | |
| 48 | V | A | 0.7983 | |
| 49 | A | A | 0.0000 | |
| 50 | S | A | -0.3219 | |
| 51 | M | A | -0.9742 | |
| 52 | E | A | -2.0752 | |
| 53 | E | A | -0.9346 | |
| 54 | M | A | 0.0000 | |
| 55 | A | A | -1.3669 | |
| 56 | T | A | -0.9329 | |
| 57 | F | A | 0.0000 | |
| 58 | H | A | 0.0000 | |
| 59 | T | A | -1.8781 | |
| 60 | D | A | -2.6021 | |
| 61 | A | A | -1.3904 | |
| 62 | Y | A | 0.0000 | |
| 63 | L | A | 0.0000 | |
| 64 | Q | A | -1.9319 | |
| 65 | H | A | 0.0000 | |
| 66 | L | A | 0.0000 | |
| 67 | Q | A | -2.0533 | |
| 68 | K | A | -2.5328 | |
| 69 | V | A | 0.0000 | |
| 70 | S | A | 0.0000 | |
| 71 | Q | A | -3.3984 | |
| 72 | E | A | -3.8534 | |
| 73 | G | A | -3.6247 | |
| 74 | D | A | -4.2235 | |
| 75 | D | A | -3.8587 | |
| 76 | D | A | -3.2685 | |
| 77 | H | A | -2.5480 | |
| 78 | P | A | -1.7454 | |
| 79 | D | A | -1.8296 | |
| 80 | S | A | 0.0000 | |
| 81 | I | A | 0.3622 | |
| 82 | E | A | -1.6218 | |
| 83 | Y | A | -1.2571 | |
| 84 | G | A | -0.6955 | |
| 85 | L | A | 0.0000 | |
| 86 | G | A | -0.4163 | |
| 87 | Y | A | 0.4118 | |
| 88 | D | A | -1.1914 | |
| 89 | C | A | 0.0000 | |
| 90 | P | A | -1.2685 | |
| 91 | A | A | 0.0000 | |
| 92 | T | A | -2.1014 | |
| 93 | E | A | -3.4564 | |
| 94 | G | A | -2.1238 | |
| 95 | I | A | 0.0000 | |
| 96 | F | A | -1.5442 | |
| 97 | D | A | -1.8350 | |
| 98 | Y | A | 0.0000 | |
| 99 | A | A | 0.0000 | |
| 100 | A | A | 0.0000 | |
| 101 | A | A | 0.0000 | |
| 102 | I | A | 0.0000 | |
| 103 | G | A | 0.0000 | |
| 104 | G | A | 0.0000 | |
| 105 | A | A | 0.0000 | |
| 106 | T | A | 0.0000 | |
| 107 | I | A | 0.0000 | |
| 108 | T | A | -0.3921 | |
| 109 | A | A | 0.0000 | |
| 110 | A | A | 0.0000 | |
| 111 | Q | A | -1.1207 | |
| 112 | C | A | 0.0000 | |
| 113 | L | A | 0.0000 | |
| 114 | I | A | -1.7122 | |
| 115 | D | A | -1.9238 | |
| 116 | G | A | -0.9749 | |
| 117 | M | A | -0.0518 | |
| 118 | C | A | 0.0000 | |
| 119 | K | A | -0.5628 | |
| 120 | V | A | 0.0933 | |
| 121 | A | A | 0.0000 | |
| 122 | I | A | 0.0000 | |
| 123 | N | A | 0.0000 | |
| 124 | W | A | 0.0000 | |
| 125 | S | A | 0.0160 | |
| 126 | G | A | 0.0000 | |
| 127 | G | A | 0.0000 | |
| 128 | W | A | 0.0000 | |
| 129 | H | A | 0.0000 | |
| 130 | H | A | 0.0000 | |
| 131 | A | A | 0.0000 | |
| 132 | K | A | -1.9110 | |
| 133 | K | A | -2.7706 | |
| 134 | D | A | -2.5941 | |
| 135 | E | A | -1.8837 | |
| 136 | A | A | 0.0000 | |
| 137 | S | A | -0.5394 | |
| 138 | G | A | 0.0000 | |
| 139 | F | A | -0.1140 | |
| 140 | C | A | 0.0000 | |
| 141 | Y | A | 0.0000 | |
| 142 | L | A | 0.0000 | |
| 143 | N | A | 0.0000 | |
| 144 | D | A | 0.0000 | |
| 145 | A | A | 0.0000 | |
| 146 | V | A | 0.0000 | |
| 147 | L | A | 0.0000 | |
| 148 | G | A | 0.0000 | |
| 149 | I | A | 0.0000 | |
| 150 | L | A | -0.8806 | |
| 151 | R | A | -1.5385 | |
| 152 | L | A | 0.0000 | |
| 153 | R | A | -2.9278 | |
| 154 | R | A | -3.2373 | |
| 155 | K | A | -3.3837 | |
| 156 | F | A | 0.0000 | |
| 157 | E | A | -2.8293 | |
| 158 | R | A | -2.5089 | |
| 159 | I | A | 0.0000 | |
| 160 | L | A | 0.0000 | |
| 161 | Y | A | 0.0000 | |
| 162 | V | A | 0.0000 | |
| 163 | D | A | 0.0000 | |
| 164 | L | A | 0.0000 | |
| 165 | D | A | 0.0000 | |
| 166 | L | A | 0.0000 | |
| 167 | H | A | 0.0000 | |
| 168 | H | A | 0.0000 | |
| 169 | G | A | 0.0000 | |
| 170 | D | A | 0.0000 | |
| 171 | G | A | 0.0000 | |
| 172 | V | A | 0.0000 | |
| 173 | E | A | 0.0000 | |
| 174 | D | A | -1.5996 | |
| 175 | A | A | -0.8785 | |
| 176 | F | A | 0.0000 | |
| 177 | S | A | 0.0000 | |
| 178 | F | A | 0.9703 | |
| 179 | T | A | -0.1281 | |
| 180 | S | A | -1.0070 | |
| 181 | K | A | -1.7587 | |
| 182 | V | A | 0.0000 | |
| 183 | M | A | 0.0000 | |
| 184 | T | A | 0.0000 | |
| 185 | V | A | 0.0000 | |
| 186 | S | A | 0.0000 | |
| 187 | L | A | 0.0000 | |
| 188 | H | A | 0.0000 | |
| 189 | K | A | -0.1265 | |
| 190 | F | A | 0.0329 | |
| 191 | S | A | -0.2049 | |
| 192 | P | A | -0.3006 | |
| 193 | G | A | -0.2827 | |
| 194 | F | A | 0.3655 | |
| 195 | F | A | 0.7956 | |
| 196 | P | A | 0.3005 | |
| 197 | G | A | -0.2888 | |
| 198 | T | A | -0.3852 | |
| 199 | G | A | 0.0000 | |
| 200 | D | A | -0.9420 | |
| 201 | V | A | -0.3261 | |
| 202 | S | A | -0.7694 | |
| 203 | D | A | -1.1082 | |
| 204 | V | A | 0.0000 | |
| 205 | G | A | -0.3992 | |
| 206 | L | A | 0.3953 | |
| 207 | G | A | -0.5111 | |
| 208 | K | A | -1.5368 | |
| 209 | G | A | 0.0000 | |
| 210 | R | A | -1.2987 | |
| 211 | Y | A | -0.7001 | |
| 212 | Y | A | -0.3704 | |
| 213 | S | A | 0.0000 | |
| 214 | V | A | 0.0000 | |
| 215 | N | A | 0.0000 | |
| 216 | V | A | 0.0000 | |
| 217 | P | A | -0.3330 | |
| 218 | I | A | 0.0000 | |
| 219 | Q | A | -1.5143 | |
| 220 | D | A | -1.2295 | |
| 221 | G | A | 0.0000 | |
| 222 | I | A | 0.0000 | |
| 223 | Q | A | -1.5880 | |
| 224 | D | A | -1.5653 | |
| 225 | E | A | -2.5408 | |
| 226 | K | A | -2.0867 | |
| 227 | Y | A | 0.0000 | |
| 228 | Y | A | -1.5268 | |
| 229 | Q | A | -2.0899 | |
| 230 | I | A | 0.0000 | |
| 231 | C | A | 0.0000 | |
| 232 | E | A | -1.7092 | |
| 233 | S | A | -1.2565 | |
| 234 | V | A | 0.0000 | |
| 235 | L | A | 0.0000 | |
| 236 | K | A | -2.2021 | |
| 237 | E | A | -1.5542 | |
| 238 | V | A | 0.0000 | |
| 239 | Y | A | -1.4042 | |
| 240 | Q | A | -1.8018 | |
| 241 | A | A | -0.9781 | |
| 242 | F | A | 0.0000 | |
| 243 | N | A | -1.8376 | |
| 244 | P | A | 0.0000 | |
| 245 | K | A | -2.1855 | |
| 246 | A | A | 0.0000 | |
| 247 | V | A | 0.0000 | |
| 248 | V | A | 0.0000 | |
| 249 | L | A | 0.0000 | |
| 250 | Q | A | 0.0000 | |
| 251 | L | A | 0.0000 | |
| 252 | G | A | 0.0000 | |
| 253 | A | A | 0.0000 | |
| 254 | D | A | 0.0000 | |
| 255 | T | A | 0.0000 | |
| 256 | I | A | 0.0000 | |
| 257 | A | A | 0.0000 | |
| 258 | G | A | -0.4269 | |
| 259 | D | A | 0.0000 | |
| 260 | P | A | 0.0030 | |
| 261 | M | A | 0.4928 | |
| 262 | C | A | 0.5998 | |
| 263 | S | A | 0.0000 | |
| 264 | F | A | 0.0000 | |
| 265 | N | A | 0.0000 | |
| 266 | M | A | 0.0000 | |
| 267 | T | A | 0.0000 | |
| 268 | P | A | 0.0000 | |
| 269 | V | A | 0.3558 | |
| 270 | G | A | 0.0000 | |
| 271 | I | A | 0.0000 | |
| 272 | G | A | 0.0000 | |
| 273 | K | A | -1.1617 | |
| 274 | C | A | 0.0000 | |
| 275 | L | A | 0.0000 | |
| 276 | K | A | -1.6400 | |
| 277 | Y | A | 0.0000 | |
| 278 | I | A | 0.0000 | |
| 279 | L | A | -1.1853 | |
| 280 | Q | A | -1.6697 | |
| 281 | W | A | -1.0889 | |
| 282 | Q | A | -1.6859 | |
| 283 | L | A | -0.9964 | |
| 284 | A | A | 0.0000 | |
| 285 | T | A | 0.0000 | |
| 286 | L | A | 0.0000 | |
| 287 | I | A | 0.0000 | |
| 288 | L | A | 0.0000 | |
| 289 | G | A | 0.0000 | |
| 290 | G | A | 0.0000 | |
| 291 | G | A | 0.0000 | |
| 292 | G | A | 0.0000 | |
| 293 | Y | A | -0.1751 | |
| 294 | N | A | -0.2972 | |
| 295 | L | A | -0.1816 | |
| 296 | A | A | 0.0402 | |
| 297 | N | A | -0.4033 | |
| 298 | T | A | 0.0000 | |
| 299 | A | A | 0.0000 | |
| 300 | R | A | 0.0000 | |
| 301 | C | A | 0.0000 | |
| 302 | W | A | 0.0000 | |
| 303 | T | A | 0.0000 | |
| 304 | Y | A | 0.2009 | |
| 305 | L | A | 0.0000 | |
| 306 | T | A | 0.0000 | |
| 307 | G | A | 0.0000 | |
| 308 | V | A | -0.2685 | |
| 309 | I | A | 0.0920 | |
| 310 | L | A | -0.0625 | |
| 311 | G | A | -0.9797 | |
| 312 | K | A | -1.2586 | |
| 313 | T | A | -0.6094 | |
| 314 | L | A | -0.4381 | |
| 315 | S | A | -0.9107 | |
| 316 | S | A | -1.2065 | |
| 317 | E | A | -2.2813 | |
| 318 | I | A | 0.0000 | |
| 319 | P | A | -1.4103 | |
| 320 | D | A | -2.2418 | |
| 321 | H | A | -1.9123 | |
| 322 | E | A | -2.0210 | |
| 323 | F | A | -0.9670 | |
| 324 | F | A | -0.5906 | |
| 325 | T | A | -0.3684 | |
| 326 | A | A | -0.0332 | |
| 327 | Y | A | 0.0000 | |
| 328 | G | A | -0.7430 | |
| 329 | P | A | -1.0734 | |
| 330 | D | A | -2.0396 | |
| 331 | Y | A | -1.1245 | |
| 332 | V | A | -1.2037 | |
| 333 | L | A | 0.0000 | |
| 334 | E | A | -1.8584 | |
| 335 | I | A | -0.8431 | |
| 336 | T | A | -0.5080 | |
| 337 | P | A | -0.5348 | |
| 338 | S | A | -0.1639 | |
| 339 | C | A | 0.2405 | |
| 340 | R | A | -0.6970 | |
| 341 | P | A | -1.2106 | |
| 342 | D | A | -2.1381 | |
| 343 | R | A | -2.8025 | |
| 344 | N | A | 0.0000 | |
| 345 | E | A | -2.3821 | |
| 346 | P | A | -1.4623 | |
| 347 | L | A | -0.8845 | |
| 348 | R | A | -2.0642 | |
| 349 | I | A | -1.0677 | |
| 350 | Q | A | -0.5544 | |
| 351 | L | A | -0.3487 | |
| 352 | T | A | -0.3021 | |
| 353 | L | A | -0.0604 | |
| 354 | I | A | 0.0000 | |
| 355 | S | A | -0.0625 | |
| 356 | I | A | 0.0000 | |
| 357 | A | A | 0.0000 | |
| 358 | M | A | 0.0000 | |
| 359 | R | A | -0.7355 | |
| 360 | L | A | 0.0000 | |
| 361 | L | A | 0.0000 | |
| 362 | H | A | -0.9310 | |
| 363 | V | A | -0.3457 | |
| 364 | V | A | -0.0793 | |
| 365 | G | A | -0.3574 | |
| 366 | G | A | -0.5661 | |
| 367 | G | A | -0.0818 | |
| 368 | L | A | 0.7669 | |
| 369 | G | A | 0.1555 | |
| 370 | S | A | -0.1562 | |
| 371 | A | A | -0.0895 | |
| 372 | N | A | -0.4050 | |
| 373 | Q | A | -0.6985 | |
| 374 | A | A | -0.0499 | |
| 375 | M | A | 0.0000 | |
| 376 | A | A | 0.0000 | |
| 377 | I | A | -0.3154 | |
| 378 | S | A | -0.6251 | |
| 379 | V | A | 0.0000 | |
| 380 | I | A | 0.0000 | |
| 381 | E | A | -2.0563 | |
| 382 | R | A | -0.7730 | |
| 383 | A | A | 0.0000 | |
| 384 | L | A | 0.5562 | |
| 385 | N | A | 0.1712 | |
| 386 | L | A | 0.0000 | |
| 387 | T | A | -0.3171 | |
| 388 | E | A | -1.5020 | |
| 389 | L | A | 0.4804 | |
| 390 | Q | A | 0.2560 | |
| 391 | R | A | -0.5764 | |
| 392 | N | A | -0.1860 | |
| 393 | L | A | 1.6028 | |
| 394 | F | A | 1.0642 | |
| 395 | I | A | 1.0117 | |
| 396 | F | A | 1.9617 | |
| 397 | S | A | 0.9043 | |
| 398 | L | A | 0.0000 | |
| 399 | E | A | -0.4606 | |
| 400 | L | A | 0.7403 | |
| 401 | D | A | -0.4533 | |
| 402 | P | A | -0.6343 | |
| 403 | S | A | -0.9960 | |
| 404 | R | A | -1.8664 | |
| 405 | A | A | 0.0000 | |
| 406 | E | A | -2.2226 | |
| 407 | E | A | -2.2880 | |
| 408 | I | A | 0.0000 | |
| 409 | A | A | 0.0000 | |
| 410 | E | A | -2.3155 | |
| 411 | Q | A | -2.0234 | |
| 412 | A | A | 0.0000 | |
| 413 | I | A | -1.3193 | |
| 414 | K | A | -2.2839 | |
| 415 | L | A | -0.9256 | |
| 416 | N | A | 0.0000 | |
| 417 | E | A | -1.7585 | |
| 418 | A | A | -0.6658 | |
| 419 | L | A | 0.3308 | |
| 420 | A | A | -0.0487 | |
| 421 | P | A | -0.2753 |
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 | -0.3012 | 5.1141 | View | CSV | PDB |
| 4.5 | -0.366 | 5.0552 | View | CSV | PDB |
| 5.0 | -0.4469 | 4.9513 | View | CSV | PDB |
| 5.5 | -0.5313 | 4.8 | View | CSV | PDB |
| 6.0 | -0.605 | 4.6218 | View | CSV | PDB |
| 6.5 | -0.6558 | 4.4419 | View | CSV | PDB |
| 7.0 | -0.6807 | 4.2854 | View | CSV | PDB |
| 7.5 | -0.6856 | 4.1749 | View | CSV | PDB |
| 8.0 | -0.6777 | 4.1123 | View | CSV | PDB |
| 8.5 | -0.6605 | 4.0809 | View | CSV | PDB |
| 9.0 | -0.6345 | 4.0666 | 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