| Chain sequence(s) | MAQWNQLQQLDTRYLEQLHQLYSDSFPMELRQFLAPWIESQDWAYAASKESHATLVFHNLLGEIDQQYSRFLQESNVLYQHNLRRIKQFLQSRYLEKPMEIARIVARCLWEESRLLQTAATAAQQGGQANHPTAAVVTEKQQMLEQHLQDVRKRVQDLEQKMKVVENLQDDFDFNYKTLKSQGDMQDLNGNNQSVTRQKMQQLEQMLTALDQMRRSIVSELAGLLSAMEYVQKTLTDEELADWKRRQQIACIGGPPNICLDRLENWITSLAESQLQTRQQIKKLEELQQKVSYKGDPIVQHRPMLEERIVDLFRNLMKSAFVVERQPCMPMHPDRPLVIKTGVQFTTKVRLLVKFPELNYQLKIKVCIDKDSGDVAALRGSRKFNILGTNTKVMNMEESNNGSLSAEFKHLTLREQRCGNGGRANCDASLIVTEELHLITFETEVYHQGLKIDLETHSLPVVVISNICQMPNAWASILWYNMLTNNPKNVNFFTKPPIGTWDQVAEVLSWQFSSTTKRGLSIEQLTTLAEKLLGPGVNYSGCQITWAKFCKENMAGKGFSFWVWLDNIIDLVKKYILALWNEGYIMGFISKERERAILSTKPPGTFLLRFSESSKEGGVTFTWVEKDISGKTQIQSVEPYTKQQLNNMSFAEIIMGYKIMDATNILVSPLVYLYPDIPKEEAFGKYCRPESQEHPEADPGSAAPYLKTKFICVTPTTCSNTIDLPMSPRTLDSLMQFGNNGEGAEPSAGGQFESLTFDMDLTSECATSPM 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. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:25:28)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/a438b147ccfe68/tmp/folded.pdb (00:25:28)
[INFO] Main: Simulation completed successfully. (00:29:22)
|
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 | 0.6247 | |
| 2 | A | A | -0.2985 | |
| 3 | Q | A | -0.6596 | |
| 4 | W | A | 0.0000 | |
| 5 | N | A | -1.6441 | |
| 6 | Q | A | -1.4852 | |
| 7 | L | A | 0.0000 | |
| 8 | Q | A | -1.8123 | |
| 9 | Q | A | -1.9312 | |
| 10 | L | A | -1.4159 | |
| 11 | D | A | -1.2748 | |
| 12 | T | A | -1.6296 | |
| 13 | R | A | -2.2280 | |
| 14 | Y | A | 0.0000 | |
| 15 | L | A | -2.0545 | |
| 16 | E | A | -3.3297 | |
| 17 | Q | A | -2.5612 | |
| 18 | L | A | 0.0000 | |
| 19 | H | A | -2.2734 | |
| 20 | Q | A | -2.4197 | |
| 21 | L | A | -1.1863 | |
| 22 | Y | A | 0.0000 | |
| 23 | S | A | -1.2185 | |
| 24 | D | A | -1.5383 | |
| 25 | S | A | -1.1670 | |
| 26 | F | A | 0.0000 | |
| 27 | P | A | 0.0000 | |
| 28 | M | A | -0.8858 | |
| 29 | E | A | -1.1528 | |
| 30 | L | A | 0.0000 | |
| 31 | R | A | 0.0000 | |
| 32 | Q | A | -1.2940 | |
| 33 | F | A | -0.3890 | |
| 34 | L | A | 0.0000 | |
| 35 | A | A | 0.0000 | |
| 36 | P | A | -0.5142 | |
| 37 | W | A | -0.3919 | |
| 38 | I | A | 0.0000 | |
| 39 | E | A | -1.0531 | |
| 40 | S | A | -1.0226 | |
| 41 | Q | A | -1.3308 | |
| 42 | D | A | -1.8558 | |
| 43 | W | A | 0.0000 | |
| 44 | A | A | -0.8605 | |
| 45 | Y | A | -0.6589 | |
| 46 | A | A | 0.0000 | |
| 47 | A | A | -1.8233 | |
| 48 | S | A | -1.2002 | |
| 49 | K | A | -2.0937 | |
| 50 | E | A | -2.6303 | |
| 51 | S | A | -1.1776 | |
| 52 | H | A | -0.9498 | |
| 53 | A | A | 0.0000 | |
| 54 | T | A | -0.7609 | |
| 55 | L | A | 0.5099 | |
| 56 | V | A | 0.0000 | |
| 57 | F | A | 0.0000 | |
| 58 | H | A | -0.9368 | |
| 59 | N | A | -1.3578 | |
| 60 | L | A | 0.0000 | |
| 61 | L | A | -1.5744 | |
| 62 | G | A | -1.8499 | |
| 63 | E | A | -1.6860 | |
| 64 | I | A | 0.0000 | |
| 65 | D | A | -3.1295 | |
| 66 | Q | A | -2.4022 | |
| 67 | Q | A | 0.0000 | |
| 68 | Y | A | -1.8070 | |
| 69 | S | A | -1.8335 | |
| 70 | R | A | -2.6445 | |
| 71 | F | A | 0.0000 | |
| 72 | L | A | -0.0981 | |
| 73 | Q | A | -2.0611 | |
| 74 | E | A | -2.2689 | |
| 75 | S | A | -0.5948 | |
| 76 | N | A | 0.2338 | |
| 77 | V | A | 2.1217 | |
| 78 | L | A | 1.8570 | |
| 79 | Y | A | 0.5304 | |
| 80 | Q | A | -0.3675 | |
| 81 | H | A | -1.1356 | |
| 82 | N | A | -1.4621 | |
| 83 | L | A | 0.0000 | |
| 84 | R | A | -3.4402 | |
| 85 | R | A | -3.1906 | |
| 86 | I | A | 0.0000 | |
| 87 | K | A | -2.4981 | |
| 88 | Q | A | -2.6967 | |
| 89 | F | A | -1.9012 | |
| 90 | L | A | 0.0000 | |
| 91 | Q | A | -1.7263 | |
| 92 | S | A | -1.7058 | |
| 93 | R | A | -2.7023 | |
| 94 | Y | A | 0.0000 | |
| 95 | L | A | -1.2562 | |
| 96 | E | A | -2.6301 | |
| 97 | K | A | -3.0855 | |
| 98 | P | A | 0.0000 | |
| 99 | M | A | -2.2226 | |
| 100 | E | A | -2.8860 | |
| 101 | I | A | 0.0000 | |
| 102 | A | A | 0.0000 | |
| 103 | R | A | -2.5430 | |
| 104 | I | A | -1.3298 | |
| 105 | V | A | 0.0000 | |
| 106 | A | A | -1.5411 | |
| 107 | R | A | -1.8390 | |
| 108 | C | A | 0.0000 | |
| 109 | L | A | -0.2418 | |
| 110 | W | A | -0.0450 | |
| 111 | E | A | -0.9081 | |
| 112 | E | A | 0.0000 | |
| 113 | S | A | -1.0538 | |
| 114 | R | A | -1.7312 | |
| 115 | L | A | 0.0000 | |
| 116 | L | A | -1.0276 | |
| 117 | Q | A | -1.6781 | |
| 118 | T | A | -0.9598 | |
| 119 | A | A | -0.8741 | |
| 120 | A | A | -0.8969 | |
| 121 | T | A | -1.0655 | |
| 122 | A | A | -1.0715 | |
| 123 | A | A | -1.2050 | |
| 124 | Q | A | -1.9523 | |
| 125 | Q | A | -2.2302 | |
| 126 | G | A | -2.0562 | |
| 127 | G | A | -1.9288 | |
| 128 | Q | A | -2.1235 | |
| 129 | A | A | -1.8096 | |
| 130 | N | A | -2.2402 | |
| 131 | H | A | -1.8756 | |
| 132 | P | A | -0.8659 | |
| 133 | T | A | -0.8402 | |
| 134 | A | A | 0.0046 | |
| 135 | A | A | 1.1088 | |
| 136 | V | A | 2.2982 | |
| 137 | V | A | 1.6864 | |
| 138 | T | A | -0.2937 | |
| 139 | E | A | -2.2336 | |
| 140 | K | A | -2.5793 | |
| 141 | Q | A | -1.6146 | |
| 142 | Q | A | -1.8154 | |
| 143 | M | A | -1.3719 | |
| 144 | L | A | 0.0000 | |
| 145 | E | A | -2.2887 | |
| 146 | Q | A | -2.0640 | |
| 147 | H | A | -1.7193 | |
| 148 | L | A | 0.0000 | |
| 149 | Q | A | -2.8711 | |
| 150 | D | A | -3.3159 | |
| 151 | V | A | 0.0000 | |
| 152 | R | A | -4.4699 | |
| 153 | K | A | -4.5156 | |
| 154 | R | A | -3.9066 | |
| 155 | V | A | 0.0000 | |
| 156 | Q | A | -4.0197 | |
| 157 | D | A | -4.0215 | |
| 158 | L | A | 0.0000 | |
| 159 | E | A | -2.6064 | |
| 160 | Q | A | -2.6565 | |
| 161 | K | A | -1.9830 | |
| 162 | M | A | 0.0000 | |
| 163 | K | A | -1.8245 | |
| 164 | V | A | -0.5135 | |
| 165 | V | A | 0.0000 | |
| 166 | E | A | -2.3054 | |
| 167 | N | A | -2.5994 | |
| 168 | L | A | -1.3374 | |
| 169 | Q | A | 0.0000 | |
| 170 | D | A | -3.0096 | |
| 171 | D | A | -2.5812 | |
| 172 | F | A | 0.0000 | |
| 173 | D | A | -1.5890 | |
| 174 | F | A | -0.0359 | |
| 175 | N | A | -1.0060 | |
| 176 | Y | A | -0.9826 | |
| 177 | K | A | -1.9177 | |
| 178 | T | A | -1.0504 | |
| 179 | L | A | -1.4332 | |
| 180 | K | A | -2.7081 | |
| 181 | S | A | -1.9603 | |
| 182 | Q | A | -1.8519 | |
| 183 | G | A | -2.3765 | |
| 184 | D | A | -2.4958 | |
| 185 | M | A | -0.8708 | |
| 186 | Q | A | -1.6891 | |
| 187 | D | A | -1.8202 | |
| 188 | L | A | -0.1191 | |
| 189 | N | A | -1.8296 | |
| 190 | G | A | -2.1440 | |
| 191 | N | A | -2.0648 | |
| 192 | N | A | -1.9395 | |
| 193 | Q | A | -2.3978 | |
| 194 | S | A | -1.3761 | |
| 195 | V | A | -0.2935 | |
| 196 | T | A | -1.6232 | |
| 197 | R | A | -2.8312 | |
| 198 | Q | A | -2.6861 | |
| 199 | K | A | -2.2903 | |
| 200 | M | A | -2.1565 | |
| 201 | Q | A | -3.2130 | |
| 202 | Q | A | -2.9136 | |
| 203 | L | A | 0.0000 | |
| 204 | E | A | -2.9903 | |
| 205 | Q | A | -2.5009 | |
| 206 | M | A | -1.6434 | |
| 207 | L | A | -0.9883 | |
| 208 | T | A | -1.1779 | |
| 209 | A | A | -0.9263 | |
| 210 | L | A | 0.0000 | |
| 211 | D | A | -1.1502 | |
| 212 | Q | A | -1.5685 | |
| 213 | M | A | -0.7298 | |
| 214 | R | A | 0.0000 | |
| 215 | R | A | -1.6614 | |
| 216 | S | A | -1.0598 | |
| 217 | I | A | 0.0000 | |
| 218 | V | A | 0.0000 | |
| 219 | S | A | -0.7477 | |
| 220 | E | A | -0.9578 | |
| 221 | L | A | 0.0000 | |
| 222 | A | A | -0.4556 | |
| 223 | G | A | -0.6389 | |
| 224 | L | A | 0.0000 | |
| 225 | L | A | 0.0000 | |
| 226 | S | A | -0.3146 | |
| 227 | A | A | -0.2535 | |
| 228 | M | A | 0.0000 | |
| 229 | E | A | -0.9870 | |
| 230 | Y | A | 0.2560 | |
| 231 | V | A | 0.0000 | |
| 232 | Q | A | 0.0000 | |
| 233 | K | A | -2.4460 | |
| 234 | T | A | -2.0167 | |
| 235 | L | A | 0.0000 | |
| 236 | T | A | -2.3669 | |
| 237 | D | A | -3.3880 | |
| 238 | E | A | -3.4471 | |
| 239 | E | A | -2.6216 | |
| 240 | L | A | 0.0000 | |
| 241 | A | A | -2.4646 | |
| 242 | D | A | -2.5834 | |
| 243 | W | A | 0.0000 | |
| 244 | K | A | -2.0970 | |
| 245 | R | A | -1.8627 | |
| 246 | R | A | -1.4038 | |
| 247 | Q | A | 0.0000 | |
| 248 | Q | A | 0.0000 | |
| 249 | I | A | -0.3097 | |
| 250 | A | A | -0.3716 | |
| 251 | C | A | -0.3505 | |
| 252 | I | A | 0.0000 | |
| 253 | G | A | -0.4269 | |
| 254 | G | A | 0.0000 | |
| 255 | P | A | -0.6110 | |
| 256 | P | A | -0.6935 | |
| 257 | N | A | -0.9797 | |
| 258 | I | A | -0.2622 | |
| 259 | C | A | 0.1383 | |
| 260 | L | A | 0.0000 | |
| 261 | D | A | -1.4673 | |
| 262 | R | A | -2.3140 | |
| 263 | L | A | 0.0000 | |
| 264 | E | A | 0.0000 | |
| 265 | N | A | -2.2281 | |
| 266 | W | A | 0.0000 | |
| 267 | I | A | 0.0000 | |
| 268 | T | A | -1.2530 | |
| 269 | S | A | -1.4630 | |
| 270 | L | A | 0.0000 | |
| 271 | A | A | 0.0000 | |
| 272 | E | A | -2.2062 | |
| 273 | S | A | 0.0000 | |
| 274 | Q | A | 0.0000 | |
| 275 | L | A | 0.0000 | |
| 276 | Q | A | -1.6626 | |
| 277 | T | A | 0.0000 | |
| 278 | R | A | 0.0000 | |
| 279 | Q | A | -1.6643 | |
| 280 | Q | A | 0.0000 | |
| 281 | I | A | 0.0000 | |
| 282 | K | A | -2.2769 | |
| 283 | K | A | -2.3125 | |
| 284 | L | A | 0.0000 | |
| 285 | E | A | -2.5805 | |
| 286 | E | A | -3.3972 | |
| 287 | L | A | 0.0000 | |
| 288 | Q | A | -1.8731 | |
| 289 | Q | A | -2.6140 | |
| 290 | K | A | -2.8309 | |
| 291 | V | A | -1.4904 | |
| 292 | S | A | -0.7341 | |
| 293 | Y | A | -0.4716 | |
| 294 | K | A | -1.6069 | |
| 295 | G | A | -1.2053 | |
| 296 | D | A | 0.0000 | |
| 297 | P | A | 0.0000 | |
| 298 | I | A | 0.0000 | |
| 299 | V | A | 0.2566 | |
| 300 | Q | A | -0.7672 | |
| 301 | H | A | -0.8375 | |
| 302 | R | A | -1.0860 | |
| 303 | P | A | -0.9240 | |
| 304 | M | A | -0.9474 | |
| 305 | L | A | 0.0000 | |
| 306 | E | A | -1.8458 | |
| 307 | E | A | -2.5643 | |
| 308 | R | A | -2.1499 | |
| 309 | I | A | 0.0000 | |
| 310 | V | A | -1.7669 | |
| 311 | D | A | -2.9890 | |
| 312 | L | A | 0.0000 | |
| 313 | F | A | 0.0000 | |
| 314 | R | A | -2.3170 | |
| 315 | N | A | -2.1815 | |
| 316 | L | A | 0.0000 | |
| 317 | M | A | 0.0000 | |
| 318 | K | A | -1.8295 | |
| 319 | S | A | -1.1414 | |
| 320 | A | A | 0.0000 | |
| 321 | F | A | 0.0000 | |
| 322 | V | A | 0.0000 | |
| 323 | V | A | 0.0000 | |
| 324 | E | A | -0.8281 | |
| 325 | R | A | -1.1170 | |
| 326 | Q | A | 0.0000 | |
| 327 | P | A | 0.0000 | |
| 328 | C | A | -0.7277 | |
| 329 | M | A | 0.0000 | |
| 330 | P | A | -0.4369 | |
| 331 | M | A | 0.4357 | |
| 332 | H | A | -0.5507 | |
| 333 | P | A | -1.0418 | |
| 334 | D | A | -1.9281 | |
| 335 | R | A | -1.0859 | |
| 336 | P | A | -0.7680 | |
| 337 | L | A | 0.0000 | |
| 338 | V | A | 0.0000 | |
| 339 | I | A | 0.0000 | |
| 340 | K | A | -0.8693 | |
| 341 | T | A | -1.3458 | |
| 342 | G | A | -1.1605 | |
| 343 | V | A | -0.7057 | |
| 344 | Q | A | -1.3127 | |
| 345 | F | A | 0.0000 | |
| 346 | T | A | -1.3763 | |
| 347 | T | A | 0.0000 | |
| 348 | K | A | -1.0416 | |
| 349 | V | A | 0.0000 | |
| 350 | R | A | 0.0000 | |
| 351 | L | A | 0.0000 | |
| 352 | L | A | 0.0000 | |
| 353 | V | A | 0.0000 | |
| 354 | K | A | -1.3422 | |
| 355 | F | A | 0.0000 | |
| 356 | P | A | -1.4192 | |
| 357 | E | A | -2.2278 | |
| 358 | L | A | 0.0000 | |
| 359 | N | A | -1.1868 | |
| 360 | Y | A | -0.1446 | |
| 361 | Q | A | -1.3739 | |
| 362 | L | A | 0.0000 | |
| 363 | K | A | -2.3121 | |
| 364 | I | A | 0.0000 | |
| 365 | K | A | -2.0803 | |
| 366 | V | A | 0.0000 | |
| 367 | C | A | -0.7431 | |
| 368 | I | A | -1.0096 | |
| 369 | D | A | -2.0331 | |
| 370 | K | A | -2.8571 | |
| 371 | D | A | -2.7770 | |
| 372 | S | A | -1.6464 | |
| 373 | G | A | -2.0682 | |
| 374 | D | A | -1.8293 | |
| 375 | V | A | 0.4010 | |
| 376 | A | A | -0.1933 | |
| 377 | A | A | -0.6851 | |
| 378 | L | A | -0.5148 | |
| 379 | R | A | -2.3237 | |
| 380 | G | A | -2.3115 | |
| 381 | S | A | -1.1994 | |
| 382 | R | A | -1.8638 | |
| 383 | K | A | -2.6196 | |
| 384 | F | A | 0.0000 | |
| 385 | N | A | -1.9451 | |
| 386 | I | A | 0.0000 | |
| 387 | L | A | -0.9037 | |
| 388 | G | A | -1.1746 | |
| 389 | T | A | -1.2414 | |
| 390 | N | A | -1.1135 | |
| 391 | T | A | -1.4141 | |
| 392 | K | A | -1.2909 | |
| 393 | V | A | -0.7409 | |
| 394 | M | A | 0.0000 | |
| 395 | N | A | -0.8432 | |
| 396 | M | A | -1.0919 | |
| 397 | E | A | -2.3492 | |
| 398 | E | A | -2.8855 | |
| 399 | S | A | -2.3176 | |
| 400 | N | A | -2.4406 | |
| 401 | N | A | -2.4127 | |
| 402 | G | A | -2.0168 | |
| 403 | S | A | 0.0000 | |
| 404 | L | A | 0.0000 | |
| 405 | S | A | 0.0000 | |
| 406 | A | A | 0.0000 | |
| 407 | E | A | -1.1951 | |
| 408 | F | A | 0.0000 | |
| 409 | K | A | -2.5165 | |
| 410 | H | A | -2.2010 | |
| 411 | L | A | 0.0000 | |
| 412 | T | A | -1.4568 | |
| 413 | L | A | 0.0000 | |
| 414 | R | A | -3.0518 | |
| 415 | E | A | -2.8625 | |
| 416 | Q | A | -2.8787 | |
| 417 | R | A | -2.7302 | |
| 418 | C | A | -1.1144 | |
| 419 | G | A | -1.5933 | |
| 420 | N | A | -2.0930 | |
| 421 | G | A | -2.0653 | |
| 422 | G | A | -2.4908 | |
| 423 | R | A | -2.9690 | |
| 424 | A | A | -1.9144 | |
| 425 | N | A | -2.1333 | |
| 426 | C | A | -1.4227 | |
| 427 | D | A | -1.7217 | |
| 428 | A | A | -1.0206 | |
| 429 | S | A | -0.8028 | |
| 430 | L | A | 0.6836 | |
| 431 | I | A | 1.5100 | |
| 432 | V | A | 1.0590 | |
| 433 | T | A | 0.0000 | |
| 434 | E | A | 0.0000 | |
| 435 | E | A | 0.0000 | |
| 436 | L | A | 0.0000 | |
| 437 | H | A | 0.0000 | |
| 438 | L | A | -0.7206 | |
| 439 | I | A | 0.0000 | |
| 440 | T | A | 0.0000 | |
| 441 | F | A | 0.0000 | |
| 442 | E | A | -2.0701 | |
| 443 | T | A | 0.0000 | |
| 444 | E | A | -2.9281 | |
| 445 | V | A | 0.0000 | |
| 446 | Y | A | -0.4702 | |
| 447 | H | A | -1.0931 | |
| 448 | Q | A | -1.5125 | |
| 449 | G | A | -1.1445 | |
| 450 | L | A | 0.0000 | |
| 451 | K | A | -2.1778 | |
| 452 | I | A | 0.0000 | |
| 453 | D | A | -3.0870 | |
| 454 | L | A | 0.0000 | |
| 455 | E | A | -2.4398 | |
| 456 | T | A | -0.9372 | |
| 457 | H | A | -0.6809 | |
| 458 | S | A | 0.0000 | |
| 459 | L | A | 0.0000 | |
| 460 | P | A | 0.0000 | |
| 461 | V | A | 0.0000 | |
| 462 | V | A | 0.0000 | |
| 463 | V | A | 0.0000 | |
| 464 | I | A | 0.0000 | |
| 465 | S | A | -0.8259 | |
| 466 | N | A | -0.6457 | |
| 467 | I | A | 0.8129 | |
| 468 | C | A | 0.7566 | |
| 469 | Q | A | 0.1339 | |
| 470 | M | A | 0.0000 | |
| 471 | P | A | 0.0616 | |
| 472 | N | A | -0.3674 | |
| 473 | A | A | 0.0000 | |
| 474 | W | A | 0.0000 | |
| 475 | A | A | 0.0000 | |
| 476 | S | A | 0.0000 | |
| 477 | I | A | 0.0000 | |
| 478 | L | A | 0.0000 | |
| 479 | W | A | 0.0000 | |
| 480 | Y | A | 0.0000 | |
| 481 | N | A | 0.0000 | |
| 482 | M | A | 0.0000 | |
| 483 | L | A | 0.0244 | |
| 484 | T | A | -0.9351 | |
| 485 | N | A | -2.2792 | |
| 486 | N | A | -2.0203 | |
| 487 | P | A | -1.8051 | |
| 488 | K | A | -2.0080 | |
| 489 | N | A | -1.6664 | |
| 490 | V | A | -0.7419 | |
| 491 | N | A | -0.8949 | |
| 492 | F | A | 0.0000 | |
| 493 | F | A | 0.0000 | |
| 494 | T | A | -0.8908 | |
| 495 | K | A | -1.6518 | |
| 496 | P | A | -0.5977 | |
| 497 | P | A | 0.2449 | |
| 498 | I | A | 1.0347 | |
| 499 | G | A | 0.0000 | |
| 500 | T | A | -0.7848 | |
| 501 | W | A | 0.0000 | |
| 502 | D | A | -2.0782 | |
| 503 | Q | A | -1.9006 | |
| 504 | V | A | 0.0000 | |
| 505 | A | A | 0.0000 | |
| 506 | E | A | -1.8652 | |
| 507 | V | A | 0.0000 | |
| 508 | L | A | 0.0000 | |
| 509 | S | A | -0.3396 | |
| 510 | W | A | -0.3791 | |
| 511 | Q | A | 0.0000 | |
| 512 | F | A | 0.0000 | |
| 513 | S | A | -0.9404 | |
| 514 | S | A | -1.0287 | |
| 515 | T | A | -1.1261 | |
| 516 | T | A | 0.0000 | |
| 517 | K | A | -2.5765 | |
| 518 | R | A | -1.6649 | |
| 519 | G | A | -0.6611 | |
| 520 | L | A | 0.0000 | |
| 521 | S | A | 0.3014 | |
| 522 | I | A | 1.1395 | |
| 523 | E | A | -0.7692 | |
| 524 | Q | A | 0.0000 | |
| 525 | L | A | -0.1300 | |
| 526 | T | A | -0.2050 | |
| 527 | T | A | -0.5578 | |
| 528 | L | A | 0.0000 | |
| 529 | A | A | 0.0000 | |
| 530 | E | A | -0.6796 | |
| 531 | K | A | -1.0576 | |
| 532 | L | A | 0.0000 | |
| 533 | L | A | -0.4686 | |
| 534 | G | A | -0.5576 | |
| 535 | P | A | -0.4424 | |
| 536 | G | A | -0.0129 | |
| 537 | V | A | 0.8835 | |
| 538 | N | A | -0.6412 | |
| 539 | Y | A | 0.0000 | |
| 540 | S | A | -1.0569 | |
| 541 | G | A | -1.1764 | |
| 542 | C | A | -0.7262 | |
| 543 | Q | A | -0.9726 | |
| 544 | I | A | 0.0000 | |
| 545 | T | A | -0.4565 | |
| 546 | W | A | 0.0000 | |
| 547 | A | A | -1.6918 | |
| 548 | K | A | -2.1832 | |
| 549 | F | A | 0.0000 | |
| 550 | C | A | 0.0000 | |
| 551 | K | A | -2.9802 | |
| 552 | E | A | -3.5985 | |
| 553 | N | A | -2.9673 | |
| 554 | M | A | 0.0000 | |
| 555 | A | A | -1.0056 | |
| 556 | G | A | -0.9286 | |
| 557 | K | A | -1.6272 | |
| 558 | G | A | -1.5784 | |
| 559 | F | A | 0.0000 | |
| 560 | S | A | 0.0000 | |
| 561 | F | A | 0.0000 | |
| 562 | W | A | 0.0000 | |
| 563 | V | A | -0.7257 | |
| 564 | W | A | 0.0000 | |
| 565 | L | A | 0.0000 | |
| 566 | D | A | -0.7065 | |
| 567 | N | A | -1.3010 | |
| 568 | I | A | 0.0000 | |
| 569 | I | A | 0.0000 | |
| 570 | D | A | -1.5912 | |
| 571 | L | A | 0.0000 | |
| 572 | V | A | 0.0000 | |
| 573 | K | A | -1.7836 | |
| 574 | K | A | -2.2548 | |
| 575 | Y | A | -1.0170 | |
| 576 | I | A | 0.0000 | |
| 577 | L | A | -0.7981 | |
| 578 | A | A | -0.7393 | |
| 579 | L | A | 0.0000 | |
| 580 | W | A | 0.0000 | |
| 581 | N | A | -1.7114 | |
| 582 | E | A | -2.2938 | |
| 583 | G | A | -1.4918 | |
| 584 | Y | A | -0.4440 | |
| 585 | I | A | 0.0000 | |
| 586 | M | A | -0.0594 | |
| 587 | G | A | 0.0000 | |
| 588 | F | A | 0.0000 | |
| 589 | I | A | -1.3152 | |
| 590 | S | A | -2.2047 | |
| 591 | K | A | -3.2649 | |
| 592 | E | A | -3.5764 | |
| 593 | R | A | -2.8946 | |
| 594 | E | A | 0.0000 | |
| 595 | R | A | -2.6994 | |
| 596 | A | A | -1.6281 | |
| 597 | I | A | -0.5530 | |
| 598 | L | A | 0.0000 | |
| 599 | S | A | -1.2054 | |
| 600 | T | A | -0.4595 | |
| 601 | K | A | -0.7926 | |
| 602 | P | A | -0.8817 | |
| 603 | P | A | -0.8555 | |
| 604 | G | A | 0.0000 | |
| 605 | T | A | 0.0000 | |
| 606 | F | A | 0.0000 | |
| 607 | L | A | 0.0000 | |
| 608 | L | A | 0.0000 | |
| 609 | R | A | -0.2620 | |
| 610 | F | A | 0.0000 | |
| 611 | S | A | 0.0000 | |
| 612 | E | A | -1.1941 | |
| 613 | S | A | -1.2616 | |
| 614 | S | A | -1.5837 | |
| 615 | K | A | -2.4225 | |
| 616 | E | A | -2.3955 | |
| 617 | G | A | 0.0000 | |
| 618 | G | A | 0.0000 | |
| 619 | V | A | 0.0000 | |
| 620 | T | A | 0.0000 | |
| 621 | F | A | 0.0000 | |
| 622 | T | A | 0.0000 | |
| 623 | W | A | 0.0000 | |
| 624 | V | A | 0.0000 | |
| 625 | E | A | -1.9828 | |
| 626 | K | A | -2.3362 | |
| 627 | D | A | -1.1525 | |
| 628 | I | A | 0.9054 | |
| 629 | S | A | -0.3647 | |
| 630 | G | A | -1.4580 | |
| 631 | K | A | -2.4022 | |
| 632 | T | A | -2.1851 | |
| 633 | Q | A | -2.0995 | |
| 634 | I | A | -1.1501 | |
| 635 | Q | A | -0.6386 | |
| 636 | S | A | -0.0813 | |
| 637 | V | A | 0.0287 | |
| 638 | E | A | -0.2868 | |
| 639 | P | A | -0.4867 | |
| 640 | Y | A | 0.0000 | |
| 641 | T | A | -1.2389 | |
| 642 | K | A | -1.8262 | |
| 643 | Q | A | -2.0415 | |
| 644 | Q | A | 0.0000 | |
| 645 | L | A | 0.0000 | |
| 646 | N | A | -2.1746 | |
| 647 | N | A | -1.4342 | |
| 648 | M | A | -0.6987 | |
| 649 | S | A | -0.5877 | |
| 650 | F | A | 0.0000 | |
| 651 | A | A | 0.0000 | |
| 652 | E | A | -0.1848 | |
| 653 | I | A | 0.0000 | |
| 654 | I | A | 0.0000 | |
| 655 | M | A | 0.0880 | |
| 656 | G | A | 0.3820 | |
| 657 | Y | A | 0.0000 | |
| 658 | K | A | 0.5746 | |
| 659 | I | A | 0.0000 | |
| 660 | M | A | 0.6019 | |
| 661 | D | A | 0.0303 | |
| 662 | A | A | -0.0309 | |
| 663 | T | A | -0.0464 | |
| 664 | N | A | -0.1693 | |
| 665 | I | A | 1.7938 | |
| 666 | L | A | 1.6394 | |
| 667 | V | A | 1.2239 | |
| 668 | S | A | 0.7653 | |
| 669 | P | A | 0.0000 | |
| 670 | L | A | 0.0000 | |
| 671 | V | A | 1.4248 | |
| 672 | Y | A | 0.4493 | |
| 673 | L | A | 0.0000 | |
| 674 | Y | A | 0.3043 | |
| 675 | P | A | -0.4471 | |
| 676 | D | A | -1.1834 | |
| 677 | I | A | -0.5523 | |
| 678 | P | A | -0.7504 | |
| 679 | K | A | 0.0000 | |
| 680 | E | A | -2.5835 | |
| 681 | E | A | -2.9217 | |
| 682 | A | A | 0.0000 | |
| 683 | F | A | 0.0000 | |
| 684 | G | A | -2.4107 | |
| 685 | K | A | -2.6187 | |
| 686 | Y | A | -1.2398 | |
| 687 | C | A | -1.7653 | |
| 688 | R | A | -2.7226 | |
| 689 | P | A | -2.4848 | |
| 690 | E | A | -3.0934 | |
| 691 | S | A | -2.9031 | |
| 692 | Q | A | -2.9768 | |
| 693 | E | A | -3.5766 | |
| 694 | H | A | -2.9022 | |
| 695 | P | A | -2.4956 | |
| 696 | E | A | -3.0729 | |
| 697 | A | A | -2.1922 | |
| 698 | D | A | -2.6805 | |
| 699 | P | A | -1.6663 | |
| 700 | G | A | -1.2213 | |
| 701 | S | A | -0.8615 | |
| 702 | A | A | -0.3100 | |
| 703 | A | A | 0.3810 | |
| 704 | P | A | 0.2890 | |
| 705 | Y | A | 1.4642 | |
| 706 | L | A | 1.0980 | |
| 707 | K | A | -1.0442 | |
| 708 | T | A | -0.9123 | |
| 709 | K | A | -1.3807 | |
| 710 | F | A | 0.5388 | |
| 711 | I | A | 1.2918 | |
| 712 | C | A | 0.9902 | |
| 713 | V | A | 0.9504 | |
| 714 | T | A | 0.2563 | |
| 715 | P | A | -0.0237 | |
| 716 | T | A | -0.1115 | |
| 717 | T | A | 0.0335 | |
| 718 | C | A | 0.2428 | |
| 719 | S | A | -0.5308 | |
| 720 | N | A | -1.0791 | |
| 721 | T | A | -0.0491 | |
| 722 | I | A | 1.1551 | |
| 723 | D | A | -0.2788 | |
| 724 | L | A | 1.0371 | |
| 725 | P | A | 0.5005 | |
| 726 | M | A | 0.1734 | |
| 727 | S | A | -0.4737 | |
| 728 | P | A | -1.2034 | |
| 729 | R | A | -1.7564 | |
| 730 | T | A | -0.5349 | |
| 731 | L | A | -0.2470 | |
| 732 | D | A | -0.7273 | |
| 733 | S | A | 0.1063 | |
| 734 | L | A | 1.3322 | |
| 735 | M | A | 0.5582 | |
| 736 | Q | A | -0.4366 | |
| 737 | F | A | 0.8906 | |
| 738 | G | A | -0.5245 | |
| 739 | N | A | -1.9623 | |
| 740 | N | A | -2.5072 | |
| 741 | G | A | -2.2456 | |
| 742 | E | A | -2.9680 | |
| 743 | G | A | -1.9897 | |
| 744 | A | A | -1.6605 | |
| 745 | E | A | -2.2587 | |
| 746 | P | A | -1.1988 | |
| 747 | S | A | -0.7937 | |
| 748 | A | A | -0.4348 | |
| 749 | G | A | -0.9675 | |
| 750 | G | A | -0.8648 | |
| 751 | Q | A | -1.0367 | |
| 752 | F | A | 0.1943 | |
| 753 | E | A | -0.7705 | |
| 754 | S | A | 0.1585 | |
| 755 | L | A | 1.2804 | |
| 756 | T | A | 1.2269 | |
| 757 | F | A | 1.4295 | |
| 758 | D | A | -0.4802 | |
| 759 | M | A | 0.1562 | |
| 760 | D | A | -0.7904 | |
| 761 | L | A | 0.6725 | |
| 762 | T | A | -0.1241 | |
| 763 | S | A | -0.6249 | |
| 764 | E | A | -1.5226 | |
| 765 | C | A | -0.3074 | |
| 766 | A | A | -0.0769 | |
| 767 | T | A | -0.0470 | |
| 768 | S | A | -0.1589 | |
| 769 | P | A | 0.1480 | |
| 770 | M | A | 0.8861 |
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 | -0.689 | 4.9823 | View | CSV | PDB |
| 4.5 | -0.7567 | 4.8053 | View | CSV | PDB |
| 5.0 | -0.8398 | 4.5824 | View | CSV | PDB |
| 5.5 | -0.9223 | 4.338 | View | CSV | PDB |
| 6.0 | -0.9887 | 4.0856 | View | CSV | PDB |
| 6.5 | -1.0278 | 3.8746 | View | CSV | PDB |
| 7.0 | -1.0382 | 3.8625 | View | CSV | PDB |
| 7.5 | -1.0284 | 3.8507 | View | CSV | PDB |
| 8.0 | -1.0072 | 3.8396 | View | CSV | PDB |
| 8.5 | -0.9779 | 3.8302 | View | CSV | PDB |
| 9.0 | -0.9397 | 3.824 | 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