| Chain sequence(s) | MNLERLRKRVRQYLDQQQYQSALFWADKVASLSREEPQDIYWLAQCLYLTAQYHRAAHALRSRKLDKLYEACRYLAARCHYAAKEHQQALDVLDMEEPINKRLFEKYLKDESGFKDPSSDWEMSQSSIKSSICLLRGKIYDALDNRTLATYSYKEALKLDVYCFEAFDLLTSHHMLTAQEEKELLESLPLSKLCNEEQELLRFLFENKLKKYNKPSETVIPESVDGLQENLDVVVSLAERHYYNCDFKMCYKLTSVVMEKDPFHASCLPVHIGTLVELNKANELFYLSHKLVDLYPSNPVSWFAVGCYYLMVGHKNEHARRYLSKATTLEKTYGPAWIAYGHSFAVESEHDQAMAAYFTAAQLMKGCHLPMLYIGLEYGLTNNSKLAERFFSQALSIAPEDPFVMHEVGVVAFQNGEWKTAEKWFLDALEKIKAIGNEVTVDKWEPLLNNLGHVCRKLKKYAEALDYHRQALVLIPQNASTYSAIGYIHSLMGNFENAVDYFHTALGLRRDDTFSVTMLGHCIEMYIGDSEAYIGADIKDKLKCYDFDVHTMKTLKNIISPPWDFREFEVEKQTAEETGLTPLETSRKTPDSRPSLEETFEIEMNESDMMLETSMSDHST 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] (00:00:01)
[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. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:31:27)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/51003b31bb0a77/tmp/folded.pdb (00:31:27)
[INFO] Main: Simulation completed successfully. (00:43:04)
|
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 | 0.4956 | |
| 2 | N | A | -0.9496 | |
| 3 | L | A | -1.3146 | |
| 4 | E | A | -2.7077 | |
| 5 | R | A | -3.2725 | |
| 6 | L | A | 0.0000 | |
| 7 | R | A | -2.9880 | |
| 8 | K | A | -4.0550 | |
| 9 | R | A | -3.4422 | |
| 10 | V | A | 0.0000 | |
| 11 | R | A | -3.8748 | |
| 12 | Q | A | -3.8541 | |
| 13 | Y | A | -2.8128 | |
| 14 | L | A | -2.7886 | |
| 15 | D | A | -3.6078 | |
| 16 | Q | A | -3.2252 | |
| 17 | Q | A | -2.9108 | |
| 18 | Q | A | -2.2352 | |
| 19 | Y | A | -0.8856 | |
| 20 | Q | A | -0.7442 | |
| 21 | S | A | -0.2754 | |
| 22 | A | A | 0.0000 | |
| 23 | L | A | 0.3336 | |
| 24 | F | A | 1.1382 | |
| 25 | W | A | -0.0996 | |
| 26 | A | A | 0.0000 | |
| 27 | D | A | -1.3522 | |
| 28 | K | A | -1.1677 | |
| 29 | V | A | 0.0000 | |
| 30 | A | A | 0.0000 | |
| 31 | S | A | -1.9640 | |
| 32 | L | A | -1.0230 | |
| 33 | S | A | -1.7843 | |
| 34 | R | A | -3.0455 | |
| 35 | E | A | -3.3827 | |
| 36 | E | A | -2.8404 | |
| 37 | P | A | -1.3839 | |
| 38 | Q | A | -0.9267 | |
| 39 | D | A | 0.0000 | |
| 40 | I | A | 0.0000 | |
| 41 | Y | A | -0.2350 | |
| 42 | W | A | -0.2545 | |
| 43 | L | A | 0.0000 | |
| 44 | A | A | 0.0000 | |
| 45 | Q | A | 0.0983 | |
| 46 | C | A | 0.0000 | |
| 47 | L | A | 0.0000 | |
| 48 | Y | A | -0.0595 | |
| 49 | L | A | 0.4016 | |
| 50 | T | A | 0.0206 | |
| 51 | A | A | -0.1277 | |
| 52 | Q | A | -0.9008 | |
| 53 | Y | A | -0.8798 | |
| 54 | H | A | -1.7795 | |
| 55 | R | A | -2.6089 | |
| 56 | A | A | 0.0000 | |
| 57 | A | A | 0.0000 | |
| 58 | H | A | -2.3947 | |
| 59 | A | A | -1.6321 | |
| 60 | L | A | 0.0000 | |
| 61 | R | A | -2.3736 | |
| 62 | S | A | -1.6552 | |
| 63 | R | A | -2.1123 | |
| 64 | K | A | -2.4868 | |
| 65 | L | A | 0.0000 | |
| 66 | D | A | 0.0000 | |
| 67 | K | A | -1.7758 | |
| 68 | L | A | -0.6065 | |
| 69 | Y | A | -0.3516 | |
| 70 | E | A | -0.9293 | |
| 71 | A | A | 0.0000 | |
| 72 | C | A | 0.0000 | |
| 73 | R | A | 0.0000 | |
| 74 | Y | A | -0.2719 | |
| 75 | L | A | 0.0000 | |
| 76 | A | A | 0.0000 | |
| 77 | A | A | 0.0000 | |
| 78 | R | A | -0.7815 | |
| 79 | C | A | 0.0000 | |
| 80 | H | A | 0.0000 | |
| 81 | Y | A | -1.0294 | |
| 82 | A | A | -0.7138 | |
| 83 | A | A | -1.1341 | |
| 84 | K | A | -2.1735 | |
| 85 | E | A | -1.8974 | |
| 86 | H | A | -1.8512 | |
| 87 | Q | A | -2.2688 | |
| 88 | Q | A | -2.4957 | |
| 89 | A | A | 0.0000 | |
| 90 | L | A | -1.9383 | |
| 91 | D | A | -3.0610 | |
| 92 | V | A | 0.0000 | |
| 93 | L | A | -2.1088 | |
| 94 | D | A | -3.1636 | |
| 95 | M | A | -2.6553 | |
| 96 | E | A | -3.1862 | |
| 97 | E | A | -2.7781 | |
| 98 | P | A | -1.1635 | |
| 99 | I | A | -0.0878 | |
| 100 | N | A | -1.5053 | |
| 101 | K | A | -2.7076 | |
| 102 | R | A | -2.4389 | |
| 103 | L | A | -0.9850 | |
| 104 | F | A | -0.7901 | |
| 105 | E | A | -2.8877 | |
| 106 | K | A | -2.9681 | |
| 107 | Y | A | -0.6227 | |
| 108 | L | A | -0.9899 | |
| 109 | K | A | -2.8225 | |
| 110 | D | A | -3.3527 | |
| 111 | E | A | -2.4886 | |
| 112 | S | A | -1.3654 | |
| 113 | G | A | -0.9246 | |
| 114 | F | A | 0.1851 | |
| 115 | K | A | -1.9781 | |
| 116 | D | A | -2.4856 | |
| 117 | P | A | -1.6926 | |
| 118 | S | A | -2.2187 | |
| 119 | S | A | -2.6271 | |
| 120 | D | A | -2.9606 | |
| 121 | W | A | -1.7625 | |
| 122 | E | A | -2.3351 | |
| 123 | M | A | -1.2559 | |
| 124 | S | A | -1.2356 | |
| 125 | Q | A | -1.7944 | |
| 126 | S | A | -1.0727 | |
| 127 | S | A | -0.6047 | |
| 128 | I | A | 0.0000 | |
| 129 | K | A | -1.3144 | |
| 130 | S | A | 0.0000 | |
| 131 | S | A | -0.5964 | |
| 132 | I | A | -0.4453 | |
| 133 | C | A | 0.0000 | |
| 134 | L | A | 0.0000 | |
| 135 | L | A | 0.0000 | |
| 136 | R | A | -0.3084 | |
| 137 | G | A | 0.0000 | |
| 138 | K | A | -0.4754 | |
| 139 | I | A | 0.0000 | |
| 140 | Y | A | -0.5289 | |
| 141 | D | A | -0.9359 | |
| 142 | A | A | -0.9569 | |
| 143 | L | A | -0.7831 | |
| 144 | D | A | -2.0752 | |
| 145 | N | A | -1.3693 | |
| 146 | R | A | -0.8767 | |
| 147 | T | A | -0.0128 | |
| 148 | L | A | 0.4626 | |
| 149 | A | A | 0.0000 | |
| 150 | T | A | 0.3578 | |
| 151 | Y | A | 1.0788 | |
| 152 | S | A | 0.0000 | |
| 153 | Y | A | 0.0000 | |
| 154 | K | A | -0.6981 | |
| 155 | E | A | -0.8491 | |
| 156 | A | A | 0.0000 | |
| 157 | L | A | 0.0000 | |
| 158 | K | A | -1.1401 | |
| 159 | L | A | -0.4579 | |
| 160 | D | A | -0.1486 | |
| 161 | V | A | 0.0000 | |
| 162 | Y | A | 0.8544 | |
| 163 | C | A | 0.0794 | |
| 164 | F | A | 0.0263 | |
| 165 | E | A | -1.3133 | |
| 166 | A | A | 0.0000 | |
| 167 | F | A | 0.0000 | |
| 168 | D | A | -1.1430 | |
| 169 | L | A | -0.6205 | |
| 170 | L | A | 0.0000 | |
| 171 | T | A | 0.0000 | |
| 172 | S | A | -0.5108 | |
| 173 | H | A | -0.5082 | |
| 174 | H | A | -0.8035 | |
| 175 | M | A | 0.0000 | |
| 176 | L | A | 0.0000 | |
| 177 | T | A | -1.4466 | |
| 178 | A | A | -1.6303 | |
| 179 | Q | A | -2.5637 | |
| 180 | E | A | -2.7868 | |
| 181 | E | A | -2.6412 | |
| 182 | K | A | -3.6297 | |
| 183 | E | A | -3.8000 | |
| 184 | L | A | 0.0000 | |
| 185 | L | A | -2.3012 | |
| 186 | E | A | -3.0731 | |
| 187 | S | A | -1.9539 | |
| 188 | L | A | 0.0000 | |
| 189 | P | A | -1.0102 | |
| 190 | L | A | 0.0000 | |
| 191 | S | A | -1.6972 | |
| 192 | K | A | -1.7447 | |
| 193 | L | A | -0.7897 | |
| 194 | C | A | 0.0000 | |
| 195 | N | A | -2.9021 | |
| 196 | E | A | -3.1526 | |
| 197 | E | A | -2.8605 | |
| 198 | Q | A | -2.6509 | |
| 199 | E | A | -2.5766 | |
| 200 | L | A | -1.2258 | |
| 201 | L | A | 0.0000 | |
| 202 | R | A | -2.0524 | |
| 203 | F | A | 0.0000 | |
| 204 | L | A | -0.5359 | |
| 205 | F | A | 0.0000 | |
| 206 | E | A | -1.3530 | |
| 207 | N | A | 0.0000 | |
| 208 | K | A | -1.1630 | |
| 209 | L | A | -0.9917 | |
| 210 | K | A | -1.7592 | |
| 211 | K | A | 0.0000 | |
| 212 | Y | A | -1.1525 | |
| 213 | N | A | -2.4183 | |
| 214 | K | A | -2.8214 | |
| 215 | P | A | -1.8333 | |
| 216 | S | A | -1.5519 | |
| 217 | E | A | -1.5633 | |
| 218 | T | A | -0.0557 | |
| 219 | V | A | 0.8547 | |
| 220 | I | A | -0.1876 | |
| 221 | P | A | -0.9692 | |
| 222 | E | A | -2.4013 | |
| 223 | S | A | -1.8446 | |
| 224 | V | A | 0.0000 | |
| 225 | D | A | -2.7525 | |
| 226 | G | A | -2.1368 | |
| 227 | L | A | -1.6925 | |
| 228 | Q | A | -2.1817 | |
| 229 | E | A | -2.8253 | |
| 230 | N | A | -2.0095 | |
| 231 | L | A | -1.3891 | |
| 232 | D | A | -2.0931 | |
| 233 | V | A | 0.0000 | |
| 234 | V | A | -0.5976 | |
| 235 | V | A | 0.0000 | |
| 236 | S | A | -0.6701 | |
| 237 | L | A | -0.4645 | |
| 238 | A | A | 0.0000 | |
| 239 | E | A | -0.3447 | |
| 240 | R | A | 0.0000 | |
| 241 | H | A | -0.6146 | |
| 242 | Y | A | -0.1240 | |
| 243 | Y | A | -0.4642 | |
| 244 | N | A | -0.9533 | |
| 245 | C | A | 0.0000 | |
| 246 | D | A | -0.6321 | |
| 247 | F | A | 0.0000 | |
| 248 | K | A | -1.5281 | |
| 249 | M | A | -0.6985 | |
| 250 | C | A | 0.0000 | |
| 251 | Y | A | -0.5840 | |
| 252 | K | A | -1.1841 | |
| 253 | L | A | 0.0715 | |
| 254 | T | A | 0.0000 | |
| 255 | S | A | -0.3654 | |
| 256 | V | A | 0.3483 | |
| 257 | V | A | 0.0000 | |
| 258 | M | A | -0.9531 | |
| 259 | E | A | -2.0999 | |
| 260 | K | A | -2.2513 | |
| 261 | D | A | -1.3193 | |
| 262 | P | A | -0.6309 | |
| 263 | F | A | 0.3603 | |
| 264 | H | A | -0.3121 | |
| 265 | A | A | -0.1704 | |
| 266 | S | A | -0.4412 | |
| 267 | C | A | 0.0000 | |
| 268 | L | A | 0.0000 | |
| 269 | P | A | -0.1527 | |
| 270 | V | A | 0.0000 | |
| 271 | H | A | 0.0000 | |
| 272 | I | A | 0.0000 | |
| 273 | G | A | -0.0600 | |
| 274 | T | A | 0.0000 | |
| 275 | L | A | 0.0000 | |
| 276 | V | A | -0.1332 | |
| 277 | E | A | -0.7431 | |
| 278 | L | A | 0.0000 | |
| 279 | N | A | -1.6255 | |
| 280 | K | A | -1.4908 | |
| 281 | A | A | -0.7098 | |
| 282 | N | A | -1.2742 | |
| 283 | E | A | -0.7651 | |
| 284 | L | A | 0.0000 | |
| 285 | F | A | 0.5470 | |
| 286 | Y | A | 0.8436 | |
| 287 | L | A | 0.2407 | |
| 288 | S | A | 0.0000 | |
| 289 | H | A | -0.3805 | |
| 290 | K | A | -0.8759 | |
| 291 | L | A | 0.0000 | |
| 292 | V | A | -0.6241 | |
| 293 | D | A | -1.4389 | |
| 294 | L | A | 0.3756 | |
| 295 | Y | A | 0.4514 | |
| 296 | P | A | -0.2528 | |
| 297 | S | A | -0.2025 | |
| 298 | N | A | -0.1499 | |
| 299 | P | A | -0.3369 | |
| 300 | V | A | 0.0000 | |
| 301 | S | A | 0.0000 | |
| 302 | W | A | -0.1079 | |
| 303 | F | A | 0.0000 | |
| 304 | A | A | 0.0000 | |
| 305 | V | A | 0.0000 | |
| 306 | G | A | 0.0000 | |
| 307 | C | A | 0.0000 | |
| 308 | Y | A | 0.3403 | |
| 309 | Y | A | -0.1187 | |
| 310 | L | A | 0.0338 | |
| 311 | M | A | -0.2212 | |
| 312 | V | A | -0.0225 | |
| 313 | G | A | -0.9927 | |
| 314 | H | A | -1.6549 | |
| 315 | K | A | -2.0076 | |
| 316 | N | A | -1.9864 | |
| 317 | E | A | -2.9026 | |
| 318 | H | A | -2.2208 | |
| 319 | A | A | 0.0000 | |
| 320 | R | A | -1.9529 | |
| 321 | R | A | -2.5483 | |
| 322 | Y | A | -1.1040 | |
| 323 | L | A | 0.0000 | |
| 324 | S | A | -1.0200 | |
| 325 | K | A | -1.0384 | |
| 326 | A | A | 0.0000 | |
| 327 | T | A | 0.0000 | |
| 328 | T | A | -0.4372 | |
| 329 | L | A | -0.1204 | |
| 330 | E | A | -1.0330 | |
| 331 | K | A | -1.5325 | |
| 332 | T | A | -1.0862 | |
| 333 | Y | A | -0.3914 | |
| 334 | G | A | 0.0000 | |
| 335 | P | A | 0.0672 | |
| 336 | A | A | 0.0000 | |
| 337 | W | A | 0.1567 | |
| 338 | I | A | 0.0000 | |
| 339 | A | A | 0.0000 | |
| 340 | Y | A | -0.1330 | |
| 341 | G | A | 0.0000 | |
| 342 | H | A | -0.0511 | |
| 343 | S | A | 0.0000 | |
| 344 | F | A | 0.0000 | |
| 345 | A | A | -0.3372 | |
| 346 | V | A | 0.1309 | |
| 347 | E | A | -1.1467 | |
| 348 | S | A | -0.9874 | |
| 349 | E | A | -1.6303 | |
| 350 | H | A | -1.5222 | |
| 351 | D | A | -2.3472 | |
| 352 | Q | A | -1.6383 | |
| 353 | A | A | 0.0000 | |
| 354 | M | A | -0.5533 | |
| 355 | A | A | -0.2644 | |
| 356 | A | A | 0.0000 | |
| 357 | Y | A | 0.0000 | |
| 358 | F | A | 0.6757 | |
| 359 | T | A | -0.0514 | |
| 360 | A | A | 0.0000 | |
| 361 | A | A | -0.5161 | |
| 362 | Q | A | -1.3574 | |
| 363 | L | A | 0.0000 | |
| 364 | M | A | 0.0000 | |
| 365 | K | A | -1.6339 | |
| 366 | G | A | 0.0000 | |
| 367 | C | A | 0.0000 | |
| 368 | H | A | 0.0000 | |
| 369 | L | A | 0.3814 | |
| 370 | P | A | 0.0000 | |
| 371 | M | A | -0.0475 | |
| 372 | L | A | 0.0000 | |
| 373 | Y | A | 0.4612 | |
| 374 | I | A | 0.0000 | |
| 375 | G | A | 0.0000 | |
| 376 | L | A | 0.0000 | |
| 377 | E | A | 0.0000 | |
| 378 | Y | A | -0.5153 | |
| 379 | G | A | 0.0000 | |
| 380 | L | A | 0.1399 | |
| 381 | T | A | -0.7180 | |
| 382 | N | A | -1.6636 | |
| 383 | N | A | -1.5031 | |
| 384 | S | A | -1.8820 | |
| 385 | K | A | -2.5159 | |
| 386 | L | A | -1.3254 | |
| 387 | A | A | 0.0000 | |
| 388 | E | A | -2.3031 | |
| 389 | R | A | -2.6042 | |
| 390 | F | A | -1.1966 | |
| 391 | F | A | 0.0000 | |
| 392 | S | A | -1.3453 | |
| 393 | Q | A | -1.4916 | |
| 394 | A | A | 0.0000 | |
| 395 | L | A | -0.5830 | |
| 396 | S | A | -0.5115 | |
| 397 | I | A | -0.4876 | |
| 398 | A | A | 0.0000 | |
| 399 | P | A | -0.9345 | |
| 400 | E | A | -1.8372 | |
| 401 | D | A | 0.0000 | |
| 402 | P | A | 0.0000 | |
| 403 | F | A | 0.1188 | |
| 404 | V | A | 0.0000 | |
| 405 | M | A | 0.0000 | |
| 406 | H | A | 0.0000 | |
| 407 | E | A | 0.0000 | |
| 408 | V | A | 0.0965 | |
| 409 | G | A | 0.0000 | |
| 410 | V | A | 0.0000 | |
| 411 | V | A | 0.0000 | |
| 412 | A | A | -1.1577 | |
| 413 | F | A | -0.9784 | |
| 414 | Q | A | -1.0880 | |
| 415 | N | A | -1.8227 | |
| 416 | G | A | -1.5973 | |
| 417 | E | A | -2.3462 | |
| 418 | W | A | -1.6358 | |
| 419 | K | A | -2.5245 | |
| 420 | T | A | -1.8084 | |
| 421 | A | A | 0.0000 | |
| 422 | E | A | -2.0487 | |
| 423 | K | A | -2.4253 | |
| 424 | W | A | -1.3473 | |
| 425 | F | A | 0.0000 | |
| 426 | L | A | -1.3601 | |
| 427 | D | A | -2.4469 | |
| 428 | A | A | 0.0000 | |
| 429 | L | A | -1.6636 | |
| 430 | E | A | -2.7528 | |
| 431 | K | A | -2.1563 | |
| 432 | I | A | 0.0000 | |
| 433 | K | A | -2.7862 | |
| 434 | A | A | -1.3374 | |
| 435 | I | A | -1.0825 | |
| 436 | G | A | -1.6056 | |
| 437 | N | A | -2.3305 | |
| 438 | E | A | -2.4669 | |
| 439 | V | A | -1.3466 | |
| 440 | T | A | -0.9261 | |
| 441 | V | A | 0.0535 | |
| 442 | D | A | -0.6225 | |
| 443 | K | A | -1.1606 | |
| 444 | W | A | 0.0000 | |
| 445 | E | A | 0.0000 | |
| 446 | P | A | 0.0000 | |
| 447 | L | A | 0.0000 | |
| 448 | L | A | 0.0000 | |
| 449 | N | A | 0.0000 | |
| 450 | N | A | 0.0000 | |
| 451 | L | A | 0.0000 | |
| 452 | G | A | 0.0000 | |
| 453 | H | A | 0.0000 | |
| 454 | V | A | 0.0000 | |
| 455 | C | A | 0.0000 | |
| 456 | R | A | 0.0000 | |
| 457 | K | A | -1.0842 | |
| 458 | L | A | -1.2914 | |
| 459 | K | A | -2.3165 | |
| 460 | K | A | -2.5971 | |
| 461 | Y | A | -1.4980 | |
| 462 | A | A | -1.6328 | |
| 463 | E | A | -3.0478 | |
| 464 | A | A | 0.0000 | |
| 465 | L | A | -1.8690 | |
| 466 | D | A | -2.9928 | |
| 467 | Y | A | -1.6920 | |
| 468 | H | A | 0.0000 | |
| 469 | R | A | -2.2788 | |
| 470 | Q | A | -1.1769 | |
| 471 | A | A | 0.0000 | |
| 472 | L | A | -0.2334 | |
| 473 | V | A | 1.1477 | |
| 474 | L | A | 0.4452 | |
| 475 | I | A | -0.0173 | |
| 476 | P | A | -0.2565 | |
| 477 | Q | A | -1.0529 | |
| 478 | N | A | 0.0000 | |
| 479 | A | A | -0.8954 | |
| 480 | S | A | -0.4198 | |
| 481 | T | A | 0.0000 | |
| 482 | Y | A | -0.4188 | |
| 483 | S | A | 0.0000 | |
| 484 | A | A | 0.0000 | |
| 485 | I | A | 0.0000 | |
| 486 | G | A | 0.0000 | |
| 487 | Y | A | 0.4266 | |
| 488 | I | A | 0.0000 | |
| 489 | H | A | 0.0000 | |
| 490 | S | A | -0.0687 | |
| 491 | L | A | 0.4382 | |
| 492 | M | A | 0.3072 | |
| 493 | G | A | -0.5141 | |
| 494 | N | A | -1.3475 | |
| 495 | F | A | -0.9773 | |
| 496 | E | A | -2.4309 | |
| 497 | N | A | -2.3315 | |
| 498 | A | A | 0.0000 | |
| 499 | V | A | -1.4864 | |
| 500 | D | A | -2.5066 | |
| 501 | Y | A | -1.2510 | |
| 502 | F | A | 0.0000 | |
| 503 | H | A | -1.6780 | |
| 504 | T | A | -1.1759 | |
| 505 | A | A | 0.0000 | |
| 506 | L | A | -1.7383 | |
| 507 | G | A | -1.5156 | |
| 508 | L | A | -1.3958 | |
| 509 | R | A | -3.2628 | |
| 510 | R | A | -3.4121 | |
| 511 | D | A | -3.0045 | |
| 512 | D | A | -1.6575 | |
| 513 | T | A | -0.6216 | |
| 514 | F | A | 0.2440 | |
| 515 | S | A | 0.0000 | |
| 516 | V | A | 0.9041 | |
| 517 | T | A | 0.6727 | |
| 518 | M | A | 0.0000 | |
| 519 | L | A | 0.2155 | |
| 520 | G | A | -0.0407 | |
| 521 | H | A | -0.1754 | |
| 522 | C | A | 0.0000 | |
| 523 | I | A | 0.3160 | |
| 524 | E | A | -0.9064 | |
| 525 | M | A | -0.0445 | |
| 526 | Y | A | 0.3640 | |
| 527 | I | A | 0.9828 | |
| 528 | G | A | -0.7932 | |
| 529 | D | A | -1.7409 | |
| 530 | S | A | -0.9546 | |
| 531 | E | A | -1.5039 | |
| 532 | A | A | -0.2361 | |
| 533 | Y | A | 1.3483 | |
| 534 | I | A | 2.1663 | |
| 535 | G | A | 0.8531 | |
| 536 | A | A | -0.1214 | |
| 537 | D | A | -2.0714 | |
| 538 | I | A | -0.3300 | |
| 539 | K | A | -2.4748 | |
| 540 | D | A | -3.0683 | |
| 541 | K | A | -2.1984 | |
| 542 | L | A | -0.2676 | |
| 543 | K | A | -1.7380 | |
| 544 | C | A | 0.1495 | |
| 545 | Y | A | 0.8182 | |
| 546 | D | A | -0.3657 | |
| 547 | F | A | 1.1614 | |
| 548 | D | A | -0.6757 | |
| 549 | V | A | 0.5811 | |
| 550 | H | A | -0.5804 | |
| 551 | T | A | -0.1324 | |
| 552 | M | A | 0.1595 | |
| 553 | K | A | -1.5958 | |
| 554 | T | A | -0.1854 | |
| 555 | L | A | 0.8992 | |
| 556 | K | A | -0.7250 | |
| 557 | N | A | -0.5239 | |
| 558 | I | A | 1.9691 | |
| 559 | I | A | 2.2580 | |
| 560 | S | A | 0.8515 | |
| 561 | P | A | 0.0628 | |
| 562 | P | A | -0.0437 | |
| 563 | W | A | 0.4219 | |
| 564 | D | A | -1.0757 | |
| 565 | F | A | 0.2627 | |
| 566 | R | A | -1.9378 | |
| 567 | E | A | -1.9480 | |
| 568 | F | A | 0.3585 | |
| 569 | E | A | -1.1329 | |
| 570 | V | A | -0.0380 | |
| 571 | E | A | -2.3789 | |
| 572 | K | A | -2.8374 | |
| 573 | Q | A | -2.4074 | |
| 574 | T | A | -1.4643 | |
| 575 | A | A | -1.6252 | |
| 576 | E | A | -2.6983 | |
| 577 | E | A | -2.8228 | |
| 578 | T | A | -1.3151 | |
| 579 | G | A | -0.1024 | |
| 580 | L | A | 1.2030 | |
| 581 | T | A | 0.7628 | |
| 582 | P | A | 0.3633 | |
| 583 | L | A | 0.4997 | |
| 584 | E | A | -1.1936 | |
| 585 | T | A | -1.3746 | |
| 586 | S | A | -1.9369 | |
| 587 | R | A | -2.8425 | |
| 588 | K | A | -2.9807 | |
| 589 | T | A | -1.8718 | |
| 590 | P | A | -2.1076 | |
| 591 | D | A | -2.7692 | |
| 592 | S | A | -2.1673 | |
| 593 | R | A | -2.4135 | |
| 594 | P | A | -1.6931 | |
| 595 | S | A | -0.9995 | |
| 596 | L | A | -0.1866 | |
| 597 | E | A | -1.8237 | |
| 598 | E | A | -2.0411 | |
| 599 | T | A | -0.7416 | |
| 600 | F | A | 0.4420 | |
| 601 | E | A | -1.0905 | |
| 602 | I | A | -0.3501 | |
| 603 | E | A | -2.2114 | |
| 604 | M | A | -1.8463 | |
| 605 | N | A | -2.8316 | |
| 606 | E | A | -3.1508 | |
| 607 | S | A | -2.3552 | |
| 608 | D | A | -2.3562 | |
| 609 | M | A | -1.0233 | |
| 610 | M | A | -0.0442 | |
| 611 | L | A | 0.0000 | |
| 612 | E | A | -0.2644 | |
| 613 | T | A | -0.0770 | |
| 614 | S | A | -0.3055 | |
| 615 | M | A | -0.2506 | |
| 616 | S | A | -0.9077 | |
| 617 | D | A | -2.0161 | |
| 618 | H | A | -1.5697 | |
| 619 | S | A | -1.0941 | |
| 620 | T | A | -0.8974 |
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 | -0.6811 | 5.3856 | View | CSV | PDB |
| 4.5 | -0.7798 | 5.2174 | View | CSV | PDB |
| 5.0 | -0.9032 | 5.0224 | View | CSV | PDB |
| 5.5 | -1.028 | 4.817 | View | CSV | PDB |
| 6.0 | -1.1312 | 4.608 | View | CSV | PDB |
| 6.5 | -1.1951 | 4.3985 | View | CSV | PDB |
| 7.0 | -1.2173 | 4.2786 | View | CSV | PDB |
| 7.5 | -1.2098 | 4.2864 | View | CSV | PDB |
| 8.0 | -1.1857 | 4.4447 | View | CSV | PDB |
| 8.5 | -1.1501 | 4.6034 | View | CSV | PDB |
| 9.0 | -1.1022 | 4.76 | 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