| Chain sequence(s) | MESEQLFHRGYYRNSYNSITSASSDEELLDGAGAIMDFQTSEDDNLLDGDTAAGTHYTMTNGGSINSSTHLLDLLDEPIPGVGTYDDFHTIDWVREKCKDRERHRRINSKKKESAWEMTKSLYDAWSGWLVVTLTGLASGALAGLIDIAADWMTDLKEGICLSALWYNHEQCCWGSNETTFEERDKCPQWKTWAELIIGQAEGPGSYIMNYIMYIFWALSFAFLAVSLVKVFAPYACGSGIPEIKTILSGFIIRGYLGKWTLMIKTITLVLAVASGLSLGKEGPLVHVACCCGNIFSYLFPKYSTNEAKKREVLSAASAAGVSVAFGAPIGGVLFSLEEVSYYFPLKTLWRSFFAALVAAFVLRSINPFGNSRLVLFYVEYHTPWYLFELFPFILLGVFGGLWGAFFIRANIAWCRRRKSTKFGKYPVLEVIIVAAITAVIAFPNPYTRLNTSELIKELFTDCGPLESSSLCDYRNDMNASKIVDDIPDRPAGVGVYSAIWQLCLALIFKIIMTVFTFGIKVPSGLFIPSMAIGAIAGRIVGIAVEQLAYYHHDWFIFKEWCEVGADCITPGLYAMVGAAACLGGVTRMTVSLVVIVFELTGGLEYIVPLMAAVMTSKWVGDAFGREGIYEAHIRLNGYPFLDAKEEFTHTTLAADVMRPRRSDPPLAVLTQDNMTVDDIENMINETSYNGFPVIMSKESQRLVGFALRRDLTIAIESARKKQEGVVGSSRVCFAQHTPSLPAESPRPLKLRSILDMSPFTVTDHTPMEIVVDIFRKLGLRQCLVTHNGRLLGIITKKDILRHMAQTANQDPASIMFN 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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:47:39)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/c31830b1db35f3/tmp/folded.pdb (00:47:39)
[INFO] Main: Simulation completed successfully. (00:56:56)
|
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 | -0.0664 | |
| 2 | E | A | -2.0047 | |
| 3 | S | A | -2.2349 | |
| 4 | E | A | -2.6179 | |
| 5 | Q | A | -1.3124 | |
| 6 | L | A | 1.4588 | |
| 7 | F | A | 1.7153 | |
| 8 | H | A | -0.7294 | |
| 9 | R | A | -1.9308 | |
| 10 | G | A | -0.8340 | |
| 11 | Y | A | 0.9998 | |
| 12 | Y | A | 0.7142 | |
| 13 | R | A | -1.5698 | |
| 14 | N | A | -1.7668 | |
| 15 | S | A | -0.9443 | |
| 16 | Y | A | 0.2716 | |
| 17 | N | A | -0.3541 | |
| 18 | S | A | 0.3380 | |
| 19 | I | A | 1.5664 | |
| 20 | T | A | 0.5900 | |
| 21 | S | A | 0.0890 | |
| 22 | A | A | -0.2488 | |
| 23 | S | A | -0.9618 | |
| 24 | S | A | -1.9299 | |
| 25 | D | A | -2.8247 | |
| 26 | E | A | -3.0833 | |
| 27 | E | A | -2.4423 | |
| 28 | L | A | 0.0202 | |
| 29 | L | A | 0.2528 | |
| 30 | D | A | -1.3759 | |
| 31 | G | A | -0.7891 | |
| 32 | A | A | -0.4025 | |
| 33 | G | A | -0.1903 | |
| 34 | A | A | 0.7877 | |
| 35 | I | A | 2.2435 | |
| 36 | M | A | 1.5116 | |
| 37 | D | A | -0.1803 | |
| 38 | F | A | 0.9868 | |
| 39 | Q | A | -0.9972 | |
| 40 | T | A | -1.1240 | |
| 41 | S | A | -1.9859 | |
| 42 | E | A | -3.6401 | |
| 43 | D | A | -3.7653 | |
| 44 | D | A | -3.4853 | |
| 45 | N | A | -1.9978 | |
| 46 | L | A | 0.5879 | |
| 47 | L | A | 0.7535 | |
| 48 | D | A | -1.4646 | |
| 49 | G | A | -1.7536 | |
| 50 | D | A | -2.3396 | |
| 51 | T | A | -1.2164 | |
| 52 | A | A | -0.4470 | |
| 53 | A | A | -0.1852 | |
| 54 | G | A | -0.6846 | |
| 55 | T | A | -0.4899 | |
| 56 | H | A | -0.3797 | |
| 57 | Y | A | 0.9905 | |
| 58 | T | A | 0.8349 | |
| 59 | M | A | 0.8020 | |
| 60 | T | A | -0.2070 | |
| 61 | N | A | -1.4176 | |
| 62 | G | A | -1.2577 | |
| 63 | G | A | -0.7807 | |
| 64 | S | A | -0.0532 | |
| 65 | I | A | 1.0939 | |
| 66 | N | A | -0.7060 | |
| 67 | S | A | -0.3770 | |
| 68 | S | A | -0.0073 | |
| 69 | T | A | -0.4074 | |
| 70 | H | A | -0.2982 | |
| 71 | L | A | 1.7529 | |
| 72 | L | A | 1.6957 | |
| 73 | D | A | -0.4170 | |
| 74 | L | A | 1.2707 | |
| 75 | L | A | 1.0881 | |
| 76 | D | A | -1.5675 | |
| 77 | E | A | -2.2014 | |
| 78 | P | A | -1.2327 | |
| 79 | I | A | -0.4185 | |
| 80 | P | A | -0.3283 | |
| 81 | G | A | -0.0831 | |
| 82 | V | A | 0.3782 | |
| 83 | G | A | -0.2266 | |
| 84 | T | A | -0.2711 | |
| 85 | Y | A | -0.6603 | |
| 86 | D | A | -1.3560 | |
| 87 | D | A | -1.5626 | |
| 88 | F | A | 0.0863 | |
| 89 | H | A | -0.5664 | |
| 90 | T | A | -0.2522 | |
| 91 | I | A | 0.0000 | |
| 92 | D | A | -0.3964 | |
| 93 | W | A | -0.0334 | |
| 94 | V | A | 0.5366 | |
| 95 | R | A | -0.7557 | |
| 96 | E | A | 0.0000 | |
| 97 | K | A | -1.5380 | |
| 98 | C | A | -1.1570 | |
| 99 | K | A | -1.9331 | |
| 100 | D | A | 0.0000 | |
| 101 | R | A | -3.7554 | |
| 102 | E | A | -3.9493 | |
| 103 | R | A | -3.2018 | |
| 104 | H | A | -3.3661 | |
| 105 | R | A | -4.4657 | |
| 106 | R | A | -3.9258 | |
| 107 | I | A | -3.1679 | |
| 108 | N | A | -3.6667 | |
| 109 | S | A | -3.2227 | |
| 110 | K | A | -3.5636 | |
| 111 | K | A | -3.1046 | |
| 112 | K | A | -3.3214 | |
| 113 | E | A | -3.2019 | |
| 114 | S | A | -1.4721 | |
| 115 | A | A | -0.3661 | |
| 116 | W | A | 0.3236 | |
| 117 | E | A | -1.0833 | |
| 118 | M | A | -0.6186 | |
| 119 | T | A | 0.3938 | |
| 120 | K | A | -0.0696 | |
| 121 | S | A | -0.0757 | |
| 122 | L | A | 1.0351 | |
| 123 | Y | A | 1.3462 | |
| 124 | D | A | 0.6055 | |
| 125 | A | A | 1.0206 | |
| 126 | W | A | 1.9704 | |
| 127 | S | A | 0.0000 | |
| 128 | G | A | 0.0000 | |
| 129 | W | A | 1.7504 | |
| 130 | L | A | 1.7403 | |
| 131 | V | A | 0.0000 | |
| 132 | V | A | 0.0000 | |
| 133 | T | A | 1.1420 | |
| 134 | L | A | 1.1291 | |
| 135 | T | A | 0.0000 | |
| 136 | G | A | 0.0000 | |
| 137 | L | A | 1.4501 | |
| 138 | A | A | 0.7090 | |
| 139 | S | A | 0.0000 | |
| 140 | G | A | 0.0000 | |
| 141 | A | A | 0.9345 | |
| 142 | L | A | 0.8605 | |
| 143 | A | A | 0.0000 | |
| 144 | G | A | 0.0000 | |
| 145 | L | A | 1.7159 | |
| 146 | I | A | 0.0000 | |
| 147 | D | A | 0.0000 | |
| 148 | I | A | 1.5932 | |
| 149 | A | A | 0.9731 | |
| 150 | A | A | 0.0000 | |
| 151 | D | A | -0.9951 | |
| 152 | W | A | 0.1628 | |
| 153 | M | A | 0.1631 | |
| 154 | T | A | -0.6077 | |
| 155 | D | A | -0.9394 | |
| 156 | L | A | 0.0814 | |
| 157 | K | A | 0.0000 | |
| 158 | E | A | -1.1927 | |
| 159 | G | A | 0.0000 | |
| 160 | I | A | 1.0541 | |
| 161 | C | A | 0.0000 | |
| 162 | L | A | 2.0252 | |
| 163 | S | A | 1.1100 | |
| 164 | A | A | 1.6428 | |
| 165 | L | A | 2.8290 | |
| 166 | W | A | 2.5649 | |
| 167 | Y | A | 1.4337 | |
| 168 | N | A | -0.2859 | |
| 169 | H | A | -1.5051 | |
| 170 | E | A | -2.2387 | |
| 171 | Q | A | -1.2758 | |
| 172 | C | A | 0.0000 | |
| 173 | C | A | -1.6197 | |
| 174 | W | A | -0.2630 | |
| 175 | G | A | -0.9162 | |
| 176 | S | A | -1.5430 | |
| 177 | N | A | -2.0910 | |
| 178 | E | A | -2.8348 | |
| 179 | T | A | -2.4820 | |
| 180 | T | A | -1.4181 | |
| 181 | F | A | 0.0615 | |
| 182 | E | A | -2.2029 | |
| 183 | E | A | -3.4319 | |
| 184 | R | A | -3.4631 | |
| 185 | D | A | -3.7681 | |
| 186 | K | A | -3.9891 | |
| 187 | C | A | 0.0000 | |
| 188 | P | A | -1.6160 | |
| 189 | Q | A | -0.6016 | |
| 190 | W | A | 0.0000 | |
| 191 | K | A | -0.2939 | |
| 192 | T | A | -0.3526 | |
| 193 | W | A | 0.7187 | |
| 194 | A | A | 0.0000 | |
| 195 | E | A | -0.3626 | |
| 196 | L | A | 1.3694 | |
| 197 | I | A | 1.8263 | |
| 198 | I | A | 0.9052 | |
| 199 | G | A | -0.4357 | |
| 200 | Q | A | -1.5929 | |
| 201 | A | A | -1.2916 | |
| 202 | E | A | -2.2425 | |
| 203 | G | A | -1.0021 | |
| 204 | P | A | -0.0815 | |
| 205 | G | A | -0.0312 | |
| 206 | S | A | 0.0000 | |
| 207 | Y | A | 1.5327 | |
| 208 | I | A | 2.3137 | |
| 209 | M | A | 2.0718 | |
| 210 | N | A | 1.4823 | |
| 211 | Y | A | 2.1413 | |
| 212 | I | A | 3.1356 | |
| 213 | M | A | 1.7898 | |
| 214 | Y | A | 0.0000 | |
| 215 | I | A | 2.1549 | |
| 216 | F | A | 2.2514 | |
| 217 | W | A | 1.4249 | |
| 218 | A | A | 0.0000 | |
| 219 | L | A | 1.8044 | |
| 220 | S | A | 1.5313 | |
| 221 | F | A | 0.0000 | |
| 222 | A | A | 0.0000 | |
| 223 | F | A | 2.8258 | |
| 224 | L | A | 1.8248 | |
| 225 | A | A | 0.0000 | |
| 226 | V | A | 0.0000 | |
| 227 | S | A | 0.9445 | |
| 228 | L | A | 1.2330 | |
| 229 | V | A | 0.0000 | |
| 230 | K | A | -0.3896 | |
| 231 | V | A | 1.5493 | |
| 232 | F | A | 1.9366 | |
| 233 | A | A | 0.0000 | |
| 234 | P | A | 0.2125 | |
| 235 | Y | A | 0.6990 | |
| 236 | A | A | 0.0000 | |
| 237 | C | A | -0.1515 | |
| 238 | G | A | -0.1350 | |
| 239 | S | A | 0.0000 | |
| 240 | G | A | 0.0000 | |
| 241 | I | A | 0.0000 | |
| 242 | P | A | 0.0000 | |
| 243 | E | A | -0.1411 | |
| 244 | I | A | 0.0000 | |
| 245 | K | A | 0.0000 | |
| 246 | T | A | 0.0000 | |
| 247 | I | A | 0.0000 | |
| 248 | L | A | 0.0000 | |
| 249 | S | A | 0.1832 | |
| 250 | G | A | 0.0000 | |
| 251 | F | A | 0.0000 | |
| 252 | I | A | -0.4614 | |
| 253 | I | A | 0.0000 | |
| 254 | R | A | -1.7777 | |
| 255 | G | A | -1.1883 | |
| 256 | Y | A | 0.0000 | |
| 257 | L | A | 0.0000 | |
| 258 | G | A | -0.7690 | |
| 259 | K | A | -1.1861 | |
| 260 | W | A | 0.4679 | |
| 261 | T | A | 0.0000 | |
| 262 | L | A | 0.0000 | |
| 263 | M | A | 0.7105 | |
| 264 | I | A | 0.0000 | |
| 265 | K | A | 0.0000 | |
| 266 | T | A | 0.0000 | |
| 267 | I | A | 1.3207 | |
| 268 | T | A | 0.0000 | |
| 269 | L | A | 0.0000 | |
| 270 | V | A | 0.0000 | |
| 271 | L | A | 0.0000 | |
| 272 | A | A | 0.0000 | |
| 273 | V | A | -0.0920 | |
| 274 | A | A | 0.0000 | |
| 275 | S | A | 0.0000 | |
| 276 | G | A | -0.1158 | |
| 277 | L | A | 0.0000 | |
| 278 | S | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | G | A | 0.0000 | |
| 281 | K | A | -0.1371 | |
| 282 | E | A | 0.0000 | |
| 283 | G | A | 0.0000 | |
| 284 | P | A | 0.0000 | |
| 285 | L | A | 0.0000 | |
| 286 | V | A | 0.0000 | |
| 287 | H | A | 0.0000 | |
| 288 | V | A | 0.0000 | |
| 289 | A | A | 0.0000 | |
| 290 | C | A | 0.0000 | |
| 291 | C | A | 0.0000 | |
| 292 | C | A | 0.0000 | |
| 293 | G | A | 0.0000 | |
| 294 | N | A | 0.0000 | |
| 295 | I | A | 0.7693 | |
| 296 | F | A | 1.5525 | |
| 297 | S | A | 0.0000 | |
| 298 | Y | A | 2.0008 | |
| 299 | L | A | 2.1793 | |
| 300 | F | A | 0.0000 | |
| 301 | P | A | 0.2263 | |
| 302 | K | A | -0.1525 | |
| 303 | Y | A | 0.0000 | |
| 304 | S | A | 0.4802 | |
| 305 | T | A | -0.2630 | |
| 306 | N | A | 0.0000 | |
| 307 | E | A | -0.5539 | |
| 308 | A | A | 0.0000 | |
| 309 | K | A | -0.6957 | |
| 310 | K | A | 0.0000 | |
| 311 | R | A | 0.0000 | |
| 312 | E | A | -0.4353 | |
| 313 | V | A | 0.0000 | |
| 314 | L | A | 0.0000 | |
| 315 | S | A | 0.0000 | |
| 316 | A | A | 0.0000 | |
| 317 | A | A | 0.0000 | |
| 318 | S | A | 0.0000 | |
| 319 | A | A | 0.0000 | |
| 320 | A | A | 0.0000 | |
| 321 | G | A | 0.0000 | |
| 322 | V | A | 0.0000 | |
| 323 | S | A | 0.0000 | |
| 324 | V | A | 0.0000 | |
| 325 | A | A | 0.0356 | |
| 326 | F | A | 0.0000 | |
| 327 | G | A | 0.0000 | |
| 328 | A | A | 0.0000 | |
| 329 | P | A | 0.0000 | |
| 330 | I | A | 1.3813 | |
| 331 | G | A | 0.0000 | |
| 332 | G | A | 0.0000 | |
| 333 | V | A | 0.0000 | |
| 334 | L | A | 1.1107 | |
| 335 | F | A | 0.0000 | |
| 336 | S | A | 0.0000 | |
| 337 | L | A | 0.9344 | |
| 338 | E | A | 0.3110 | |
| 339 | E | A | 0.0000 | |
| 340 | V | A | 0.0000 | |
| 341 | S | A | 0.7133 | |
| 342 | Y | A | 0.8150 | |
| 343 | Y | A | 1.1444 | |
| 344 | F | A | 0.9657 | |
| 345 | P | A | 0.5476 | |
| 346 | L | A | 0.9394 | |
| 347 | K | A | -0.5518 | |
| 348 | T | A | 0.0000 | |
| 349 | L | A | 1.2117 | |
| 350 | W | A | 1.5172 | |
| 351 | R | A | 0.0000 | |
| 352 | S | A | 0.0000 | |
| 353 | F | A | 1.7317 | |
| 354 | F | A | 1.6531 | |
| 355 | A | A | 0.0000 | |
| 356 | A | A | 0.0000 | |
| 357 | L | A | 1.7446 | |
| 358 | V | A | 1.5259 | |
| 359 | A | A | 0.0000 | |
| 360 | A | A | 0.0000 | |
| 361 | F | A | 1.8793 | |
| 362 | V | A | 1.1842 | |
| 363 | L | A | 0.0000 | |
| 364 | R | A | -1.0467 | |
| 365 | S | A | -0.1123 | |
| 366 | I | A | 0.8456 | |
| 367 | N | A | -0.5414 | |
| 368 | P | A | 0.0677 | |
| 369 | F | A | -0.6011 | |
| 370 | G | A | -1.2367 | |
| 371 | N | A | -1.4384 | |
| 372 | S | A | -1.4194 | |
| 373 | R | A | -1.6392 | |
| 374 | L | A | -0.5177 | |
| 375 | V | A | 0.0000 | |
| 376 | L | A | -0.1300 | |
| 377 | F | A | 0.0000 | |
| 378 | Y | A | -0.3474 | |
| 379 | V | A | -1.0358 | |
| 380 | E | A | -2.1666 | |
| 381 | Y | A | -1.7289 | |
| 382 | H | A | -1.8749 | |
| 383 | T | A | -1.2372 | |
| 384 | P | A | -0.7699 | |
| 385 | W | A | 0.3695 | |
| 386 | Y | A | 1.2397 | |
| 387 | L | A | 2.2729 | |
| 388 | F | A | 1.8743 | |
| 389 | E | A | 0.0000 | |
| 390 | L | A | 2.3758 | |
| 391 | F | A | 2.8626 | |
| 392 | P | A | 0.0000 | |
| 393 | F | A | 0.0000 | |
| 394 | I | A | 2.1603 | |
| 395 | L | A | 2.3084 | |
| 396 | L | A | 0.0000 | |
| 397 | G | A | 0.0000 | |
| 398 | V | A | 1.7444 | |
| 399 | F | A | 1.5634 | |
| 400 | G | A | 0.0000 | |
| 401 | G | A | 0.0000 | |
| 402 | L | A | 2.0556 | |
| 403 | W | A | 0.0000 | |
| 404 | G | A | 0.0000 | |
| 405 | A | A | 0.0000 | |
| 406 | F | A | 1.7012 | |
| 407 | F | A | 0.0000 | |
| 408 | I | A | 0.0000 | |
| 409 | R | A | -0.9558 | |
| 410 | A | A | -0.0667 | |
| 411 | N | A | 0.0000 | |
| 412 | I | A | -1.1344 | |
| 413 | A | A | -1.3568 | |
| 414 | W | A | -1.3029 | |
| 415 | C | A | 0.0000 | |
| 416 | R | A | -3.2371 | |
| 417 | R | A | -3.3903 | |
| 418 | R | A | 0.0000 | |
| 419 | K | A | -3.4980 | |
| 420 | S | A | -2.4518 | |
| 421 | T | A | -2.3877 | |
| 422 | K | A | -2.4761 | |
| 423 | F | A | -1.1891 | |
| 424 | G | A | -1.9748 | |
| 425 | K | A | -1.8101 | |
| 426 | Y | A | 0.2267 | |
| 427 | P | A | 0.0000 | |
| 428 | V | A | 1.3302 | |
| 429 | L | A | 2.2226 | |
| 430 | E | A | 0.0000 | |
| 431 | V | A | 0.0000 | |
| 432 | I | A | 2.1068 | |
| 433 | I | A | 1.8035 | |
| 434 | V | A | 0.0000 | |
| 435 | A | A | 0.0000 | |
| 436 | A | A | 1.7150 | |
| 437 | I | A | 2.0381 | |
| 438 | T | A | 0.0000 | |
| 439 | A | A | 0.0000 | |
| 440 | V | A | 2.2231 | |
| 441 | I | A | 1.9128 | |
| 442 | A | A | 0.0000 | |
| 443 | F | A | 0.0000 | |
| 444 | P | A | 0.1197 | |
| 445 | N | A | -0.1746 | |
| 446 | P | A | -0.4260 | |
| 447 | Y | A | 0.0000 | |
| 448 | T | A | 0.0000 | |
| 449 | R | A | -0.5123 | |
| 450 | L | A | -0.3595 | |
| 451 | N | A | -0.8613 | |
| 452 | T | A | -0.6042 | |
| 453 | S | A | -0.8943 | |
| 454 | E | A | -1.5607 | |
| 455 | L | A | 0.0000 | |
| 456 | I | A | 0.0000 | |
| 457 | K | A | -1.3610 | |
| 458 | E | A | -1.3105 | |
| 459 | L | A | 0.0000 | |
| 460 | F | A | 0.0000 | |
| 461 | T | A | -1.4835 | |
| 462 | D | A | -2.2940 | |
| 463 | C | A | 0.0000 | |
| 464 | G | A | -0.7088 | |
| 465 | P | A | -0.0111 | |
| 466 | L | A | 0.8137 | |
| 467 | E | A | -1.0521 | |
| 468 | S | A | -1.1747 | |
| 469 | S | A | -0.7184 | |
| 470 | S | A | -0.3570 | |
| 471 | L | A | 0.0000 | |
| 472 | C | A | -1.2397 | |
| 473 | D | A | -1.6164 | |
| 474 | Y | A | 0.0000 | |
| 475 | R | A | -2.7363 | |
| 476 | N | A | -3.0544 | |
| 477 | D | A | -2.7690 | |
| 478 | M | A | -1.0177 | |
| 479 | N | A | -1.7802 | |
| 480 | A | A | -0.9434 | |
| 481 | S | A | -0.6614 | |
| 482 | K | A | -0.5727 | |
| 483 | I | A | 1.3176 | |
| 484 | V | A | 0.8565 | |
| 485 | D | A | -1.3820 | |
| 486 | D | A | -1.8670 | |
| 487 | I | A | -0.6616 | |
| 488 | P | A | -0.8863 | |
| 489 | D | A | -0.6939 | |
| 490 | R | A | -1.4449 | |
| 491 | P | A | -0.8150 | |
| 492 | A | A | 0.0000 | |
| 493 | G | A | 0.0000 | |
| 494 | V | A | 1.5070 | |
| 495 | G | A | 0.5697 | |
| 496 | V | A | 0.0000 | |
| 497 | Y | A | 1.6350 | |
| 498 | S | A | 1.0803 | |
| 499 | A | A | 0.0000 | |
| 500 | I | A | 1.3943 | |
| 501 | W | A | 1.6932 | |
| 502 | Q | A | 0.7158 | |
| 503 | L | A | 0.0000 | |
| 504 | C | A | 1.5129 | |
| 505 | L | A | 1.7336 | |
| 506 | A | A | 0.0000 | |
| 507 | L | A | 1.8759 | |
| 508 | I | A | 2.9501 | |
| 509 | F | A | 2.3422 | |
| 510 | K | A | 0.0000 | |
| 511 | I | A | 2.4118 | |
| 512 | I | A | 2.9456 | |
| 513 | M | A | 0.0000 | |
| 514 | T | A | 0.0000 | |
| 515 | V | A | 0.0000 | |
| 516 | F | A | 1.4386 | |
| 517 | T | A | 0.0000 | |
| 518 | F | A | 0.0000 | |
| 519 | G | A | -0.1418 | |
| 520 | I | A | 0.0000 | |
| 521 | K | A | -0.8966 | |
| 522 | V | A | 0.0000 | |
| 523 | P | A | 0.0000 | |
| 524 | S | A | 0.0000 | |
| 525 | G | A | 0.0000 | |
| 526 | L | A | 0.0000 | |
| 527 | F | A | 0.0000 | |
| 528 | I | A | 0.0000 | |
| 529 | P | A | 0.0000 | |
| 530 | S | A | 0.0000 | |
| 531 | M | A | 0.0000 | |
| 532 | A | A | 0.0000 | |
| 533 | I | A | 0.0000 | |
| 534 | G | A | 0.0000 | |
| 535 | A | A | 0.0000 | |
| 536 | I | A | 0.0000 | |
| 537 | A | A | 0.0000 | |
| 538 | G | A | 0.0000 | |
| 539 | R | A | 0.0000 | |
| 540 | I | A | 0.8500 | |
| 541 | V | A | 0.8667 | |
| 542 | G | A | 0.0000 | |
| 543 | I | A | 0.0000 | |
| 544 | A | A | 0.6045 | |
| 545 | V | A | 0.6154 | |
| 546 | E | A | 0.0000 | |
| 547 | Q | A | 0.4490 | |
| 548 | L | A | 0.8363 | |
| 549 | A | A | 0.0000 | |
| 550 | Y | A | 0.6099 | |
| 551 | Y | A | 0.7446 | |
| 552 | H | A | -0.3598 | |
| 553 | H | A | -1.2854 | |
| 554 | D | A | -1.8584 | |
| 555 | W | A | 0.2239 | |
| 556 | F | A | 1.1147 | |
| 557 | I | A | 0.5534 | |
| 558 | F | A | 0.0000 | |
| 559 | K | A | -2.3054 | |
| 560 | E | A | -2.3158 | |
| 561 | W | A | -0.4726 | |
| 562 | C | A | -1.1528 | |
| 563 | E | A | -1.7542 | |
| 564 | V | A | 0.3111 | |
| 565 | G | A | -0.4178 | |
| 566 | A | A | -0.8699 | |
| 567 | D | A | -1.2511 | |
| 568 | C | A | 0.0000 | |
| 569 | I | A | 0.0000 | |
| 570 | T | A | -0.5964 | |
| 571 | P | A | 0.0000 | |
| 572 | G | A | 0.0000 | |
| 573 | L | A | 0.0000 | |
| 574 | Y | A | 0.0000 | |
| 575 | A | A | 0.0000 | |
| 576 | M | A | 0.0000 | |
| 577 | V | A | 0.0000 | |
| 578 | G | A | 0.0000 | |
| 579 | A | A | 0.0000 | |
| 580 | A | A | 0.0000 | |
| 581 | A | A | 0.0000 | |
| 582 | C | A | 0.0000 | |
| 583 | L | A | 0.0000 | |
| 584 | G | A | 0.0000 | |
| 585 | G | A | 0.0000 | |
| 586 | V | A | 0.0000 | |
| 587 | T | A | 0.0000 | |
| 588 | R | A | 0.0000 | |
| 589 | M | A | 0.0000 | |
| 590 | T | A | 0.5648 | |
| 591 | V | A | 1.2431 | |
| 592 | S | A | 0.0000 | |
| 593 | L | A | 0.0000 | |
| 594 | V | A | 0.0000 | |
| 595 | V | A | 1.1445 | |
| 596 | I | A | 0.0000 | |
| 597 | V | A | 0.0000 | |
| 598 | F | A | 0.4203 | |
| 599 | E | A | 0.2606 | |
| 600 | L | A | 0.0000 | |
| 601 | T | A | 0.0000 | |
| 602 | G | A | -0.6246 | |
| 603 | G | A | -0.5011 | |
| 604 | L | A | 0.9485 | |
| 605 | E | A | -0.7613 | |
| 606 | Y | A | 0.0000 | |
| 607 | I | A | 1.3652 | |
| 608 | V | A | 1.9725 | |
| 609 | P | A | 0.0000 | |
| 610 | L | A | 0.0000 | |
| 611 | M | A | 1.4174 | |
| 612 | A | A | 1.1582 | |
| 613 | A | A | 0.0000 | |
| 614 | V | A | 0.0000 | |
| 615 | M | A | 0.9104 | |
| 616 | T | A | 0.9657 | |
| 617 | S | A | 0.0000 | |
| 618 | K | A | -0.0391 | |
| 619 | W | A | 1.0463 | |
| 620 | V | A | 0.0000 | |
| 621 | G | A | 0.0000 | |
| 622 | D | A | -0.4846 | |
| 623 | A | A | 0.5667 | |
| 624 | F | A | 1.1614 | |
| 625 | G | A | -0.7254 | |
| 626 | R | A | -2.8227 | |
| 627 | E | A | -2.8905 | |
| 628 | G | A | 0.0000 | |
| 629 | I | A | 0.0000 | |
| 630 | Y | A | 0.0000 | |
| 631 | E | A | -1.1444 | |
| 632 | A | A | -1.2281 | |
| 633 | H | A | -0.6393 | |
| 634 | I | A | 0.0000 | |
| 635 | R | A | -1.0511 | |
| 636 | L | A | -0.9432 | |
| 637 | N | A | -0.7128 | |
| 638 | G | A | -0.0106 | |
| 639 | Y | A | 0.2462 | |
| 640 | P | A | 0.0000 | |
| 641 | F | A | 0.0000 | |
| 642 | L | A | 0.0000 | |
| 643 | D | A | -1.6753 | |
| 644 | A | A | -2.0024 | |
| 645 | K | A | -3.5000 | |
| 646 | E | A | -3.9631 | |
| 647 | E | A | -3.4719 | |
| 648 | F | A | -1.9111 | |
| 649 | T | A | -1.2413 | |
| 650 | H | A | -0.9189 | |
| 651 | T | A | -0.4682 | |
| 652 | T | A | -0.7213 | |
| 653 | L | A | -0.6090 | |
| 654 | A | A | 0.0000 | |
| 655 | A | A | -1.0988 | |
| 656 | D | A | -1.8231 | |
| 657 | V | A | 0.0000 | |
| 658 | M | A | -0.9457 | |
| 659 | R | A | -1.7903 | |
| 660 | P | A | -1.9548 | |
| 661 | R | A | -3.1308 | |
| 662 | R | A | -2.9981 | |
| 663 | S | A | -1.9851 | |
| 664 | D | A | -1.9242 | |
| 665 | P | A | -1.2169 | |
| 666 | P | A | -0.8864 | |
| 667 | L | A | -0.1294 | |
| 668 | A | A | 0.3057 | |
| 669 | V | A | -0.0630 | |
| 670 | L | A | 0.0000 | |
| 671 | T | A | 0.0000 | |
| 672 | Q | A | -0.7180 | |
| 673 | D | A | -1.2791 | |
| 674 | N | A | -1.7487 | |
| 675 | M | A | -1.2780 | |
| 676 | T | A | -1.4764 | |
| 677 | V | A | 0.0000 | |
| 678 | D | A | -2.4634 | |
| 679 | D | A | -2.5950 | |
| 680 | I | A | 0.0000 | |
| 681 | E | A | -2.7055 | |
| 682 | N | A | -3.2191 | |
| 683 | M | A | -2.1222 | |
| 684 | I | A | 0.0000 | |
| 685 | N | A | -2.7588 | |
| 686 | E | A | -2.7517 | |
| 687 | T | A | -1.4155 | |
| 688 | S | A | -0.5715 | |
| 689 | Y | A | 0.1274 | |
| 690 | N | A | -0.6488 | |
| 691 | G | A | -0.3270 | |
| 692 | F | A | 0.0000 | |
| 693 | P | A | 0.0000 | |
| 694 | V | A | 0.0000 | |
| 695 | I | A | 0.0000 | |
| 696 | M | A | -1.0195 | |
| 697 | S | A | -1.9311 | |
| 698 | K | A | -3.0006 | |
| 699 | E | A | -2.9485 | |
| 700 | S | A | -2.2945 | |
| 701 | Q | A | -2.4919 | |
| 702 | R | A | -2.9168 | |
| 703 | L | A | 0.0000 | |
| 704 | V | A | 0.0000 | |
| 705 | G | A | 0.0000 | |
| 706 | F | A | 0.0000 | |
| 707 | A | A | 0.0000 | |
| 708 | L | A | -0.2664 | |
| 709 | R | A | -0.7107 | |
| 710 | R | A | -0.7421 | |
| 711 | D | A | 0.0000 | |
| 712 | L | A | 0.0000 | |
| 713 | T | A | -0.6647 | |
| 714 | I | A | -0.5503 | |
| 715 | A | A | 0.0000 | |
| 716 | I | A | 0.0000 | |
| 717 | E | A | -2.8972 | |
| 718 | S | A | -2.4336 | |
| 719 | A | A | 0.0000 | |
| 720 | R | A | -3.8504 | |
| 721 | K | A | -4.3175 | |
| 722 | K | A | -4.0894 | |
| 723 | Q | A | -3.5977 | |
| 724 | E | A | -3.4524 | |
| 725 | G | A | -2.1548 | |
| 726 | V | A | 0.0000 | |
| 727 | V | A | -0.0999 | |
| 728 | G | A | -0.7065 | |
| 729 | S | A | -0.6675 | |
| 730 | S | A | 0.0000 | |
| 731 | R | A | -1.5488 | |
| 732 | V | A | 0.0000 | |
| 733 | C | A | 0.0000 | |
| 734 | F | A | 0.0000 | |
| 735 | A | A | -1.4733 | |
| 736 | Q | A | -2.1413 | |
| 737 | H | A | -1.8564 | |
| 738 | T | A | -1.2406 | |
| 739 | P | A | -0.6093 | |
| 740 | S | A | -0.2934 | |
| 741 | L | A | -0.4441 | |
| 742 | P | A | -0.7294 | |
| 743 | A | A | -1.0361 | |
| 744 | E | A | -2.0036 | |
| 745 | S | A | -1.3396 | |
| 746 | P | A | -1.0410 | |
| 747 | R | A | -1.9561 | |
| 748 | P | A | -1.1805 | |
| 749 | L | A | 0.0000 | |
| 750 | K | A | -2.4860 | |
| 751 | L | A | 0.0000 | |
| 752 | R | A | -1.6028 | |
| 753 | S | A | -1.2096 | |
| 754 | I | A | -0.2668 | |
| 755 | L | A | 0.0000 | |
| 756 | D | A | -0.4832 | |
| 757 | M | A | 0.2284 | |
| 758 | S | A | 0.0791 | |
| 759 | P | A | 0.2493 | |
| 760 | F | A | 0.7578 | |
| 761 | T | A | 0.1644 | |
| 762 | V | A | 0.0000 | |
| 763 | T | A | -0.9567 | |
| 764 | D | A | -1.1547 | |
| 765 | H | A | -1.3220 | |
| 766 | T | A | -0.4803 | |
| 767 | P | A | -0.5656 | |
| 768 | M | A | 0.0000 | |
| 769 | E | A | -1.4073 | |
| 770 | I | A | 0.2821 | |
| 771 | V | A | 0.0000 | |
| 772 | V | A | 0.0000 | |
| 773 | D | A | -1.3826 | |
| 774 | I | A | -0.4424 | |
| 775 | F | A | 0.0000 | |
| 776 | R | A | 0.0000 | |
| 777 | K | A | -1.4129 | |
| 778 | L | A | -0.1287 | |
| 779 | G | A | -0.2044 | |
| 780 | L | A | 0.0000 | |
| 781 | R | A | -0.3127 | |
| 782 | Q | A | -0.2952 | |
| 783 | C | A | 0.0000 | |
| 784 | L | A | 0.0000 | |
| 785 | V | A | 0.0000 | |
| 786 | T | A | -1.3460 | |
| 787 | H | A | -2.0117 | |
| 788 | N | A | -2.2342 | |
| 789 | G | A | -2.0588 | |
| 790 | R | A | -2.4951 | |
| 791 | L | A | 0.0000 | |
| 792 | L | A | -0.5883 | |
| 793 | G | A | 0.0000 | |
| 794 | I | A | 0.0508 | |
| 795 | I | A | 0.0000 | |
| 796 | T | A | -0.6519 | |
| 797 | K | A | 0.0000 | |
| 798 | K | A | -1.2102 | |
| 799 | D | A | -1.0812 | |
| 800 | I | A | 0.0000 | |
| 801 | L | A | 0.0000 | |
| 802 | R | A | -1.8163 | |
| 803 | H | A | -1.5143 | |
| 804 | M | A | -1.0665 | |
| 805 | A | A | 0.0000 | |
| 806 | Q | A | -2.6304 | |
| 807 | T | A | -1.5705 | |
| 808 | A | A | -1.6695 | |
| 809 | N | A | -2.6733 | |
| 810 | Q | A | -3.1178 | |
| 811 | D | A | -3.0207 | |
| 812 | P | A | -1.9176 | |
| 813 | A | A | -0.8209 | |
| 814 | S | A | -0.8326 | |
| 815 | I | A | -0.3967 | |
| 816 | M | A | 0.1865 | |
| 817 | F | A | 1.0545 | |
| 818 | N | A | -0.4675 |
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 | -0.0081 | 5.4244 | View | CSV | PDB |
| 4.5 | -0.0654 | 5.4244 | View | CSV | PDB |
| 5.0 | -0.1371 | 5.4244 | View | CSV | PDB |
| 5.5 | -0.2102 | 5.4244 | View | CSV | PDB |
| 6.0 | -0.2711 | 5.4244 | View | CSV | PDB |
| 6.5 | -0.3118 | 5.4244 | View | CSV | PDB |
| 7.0 | -0.3324 | 5.4244 | View | CSV | PDB |
| 7.5 | -0.3395 | 5.4244 | View | CSV | PDB |
| 8.0 | -0.3386 | 5.4244 | View | CSV | PDB |
| 8.5 | -0.3314 | 5.4244 | View | CSV | PDB |
| 9.0 | -0.3167 | 5.4244 | 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