| Chain sequence(s) | MDHYDSQQTNDYMQPEEDWDRDLLLDPAWEKQQRKTFTAWCNSHLRKAGTQIENIEEDFRDGLKLMLLLEVISGERLAKPERGKMRVHKISNVNKALDFIASKGVKLVSIGAEEIVDGNVKMTLGMIWTIILRFAIQDISVEETSAKEGLLLWCQRKTAPYKNVNIQNFHISWKDGLGFCALIHRHRPELIDYGKLRKDDPLTNLNTAFDVAERYLDIPKMLDAEDIVGTARPDEKAIMTYVSSFYHAFSGAQKAETAANRICKVLAVNQENEQLMEDYEKLASDLLEWIRRTIPWLENRVPENTMQAMQQKLEDFRDYRRLHKPPKVQEKCQLEINFNTLQTKLRLSNRPAFMPSEGRMVSDINNAWGCLEQAEKGYEEWLLNEIRRLERLDHLAEKFRQKASIHEAWTDGKEAMLRQKDYETATLSEIKALLKKHEAFESDLAAHQDRVEQIAAIAQELNELDYYDSPSVNARCQKICDQWDNLGALTQKRREALERTEKLLETIDQLYLEYAKRAAPFNNWMEGAMEDLQDTFIVHTIEEIQGLTTAHEQFKATLPDADKERLAILGIHNEVSKIVQTYHVNMAGTNPYTTITPQEINGKWDHVRQLVPRRDQALTEEHSRQQHNERLRKQFGAQANVIGPWIQTKMEEIGRISIEMHGTLEDQLSHLRQYEKSIVNYKPKIDQLEGDHQLIQEALIFDNKHTNYTMEHIRVGWEQLLTTIARTINEVENQILTRDAKGISQEQMNEFRASFNHFDRDHSGTLGPEEFKACLISLGYDIGNDPQGEAEFARIMSIVDPNRLGVVTFQAFIDFMSRETADTDTADQVMASFKILAGDKNYITGDELRRELPPDQAEYCIARMAPYAGPDSVPGALDYMSFSTALYGESDL 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 (00:26:25)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/3a2bee2862bea5/tmp/folded.pdb (00:26:25)
[INFO] Main: Simulation completed successfully. (00:30:50)
|
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 | -0.0468 | |
| 2 | D | A | -1.5272 | |
| 3 | H | A | -1.4425 | |
| 4 | Y | A | -0.5486 | |
| 5 | D | A | -2.1105 | |
| 6 | S | A | -1.8338 | |
| 7 | Q | A | -2.3673 | |
| 8 | Q | A | -2.7077 | |
| 9 | T | A | -1.9412 | |
| 10 | N | A | -2.2325 | |
| 11 | D | A | -1.8826 | |
| 12 | Y | A | 0.2470 | |
| 13 | M | A | 0.1725 | |
| 14 | Q | A | -1.5355 | |
| 15 | P | A | -2.0477 | |
| 16 | E | A | -3.3861 | |
| 17 | E | A | -3.7855 | |
| 18 | D | A | -3.3987 | |
| 19 | W | A | -1.7526 | |
| 20 | D | A | -2.9797 | |
| 21 | R | A | -2.8107 | |
| 22 | D | A | -1.8671 | |
| 23 | L | A | 0.3597 | |
| 24 | L | A | 1.0124 | |
| 25 | L | A | 0.3674 | |
| 26 | D | A | -0.5587 | |
| 27 | P | A | -0.8107 | |
| 28 | A | A | -1.1561 | |
| 29 | W | A | -1.3311 | |
| 30 | E | A | -1.6650 | |
| 31 | K | A | -1.9930 | |
| 32 | Q | A | 0.0000 | |
| 33 | Q | A | 0.0000 | |
| 34 | R | A | -1.7613 | |
| 35 | K | A | -2.1810 | |
| 36 | T | A | 0.0000 | |
| 37 | F | A | 0.0000 | |
| 38 | T | A | -1.2122 | |
| 39 | A | A | -1.1233 | |
| 40 | W | A | 0.0000 | |
| 41 | C | A | 0.0000 | |
| 42 | N | A | -1.5768 | |
| 43 | S | A | -1.4128 | |
| 44 | H | A | -1.2428 | |
| 45 | L | A | 0.0000 | |
| 46 | R | A | -2.4657 | |
| 47 | K | A | -2.5001 | |
| 48 | A | A | -1.5152 | |
| 49 | G | A | -1.6676 | |
| 50 | T | A | -1.5504 | |
| 51 | Q | A | -2.4150 | |
| 52 | I | A | 0.0000 | |
| 53 | E | A | -2.7469 | |
| 54 | N | A | -2.2691 | |
| 55 | I | A | 0.0000 | |
| 56 | E | A | -2.1120 | |
| 57 | E | A | -3.0482 | |
| 58 | D | A | -2.3001 | |
| 59 | F | A | 0.0000 | |
| 60 | R | A | -2.7760 | |
| 61 | D | A | -2.3831 | |
| 62 | G | A | 0.0000 | |
| 63 | L | A | -0.9142 | |
| 64 | K | A | -0.6769 | |
| 65 | L | A | 0.0000 | |
| 66 | M | A | 0.0000 | |
| 67 | L | A | -0.1448 | |
| 68 | L | A | 0.0000 | |
| 69 | L | A | 0.0000 | |
| 70 | E | A | -1.2869 | |
| 71 | V | A | -0.9036 | |
| 72 | I | A | -0.1840 | |
| 73 | S | A | -0.9620 | |
| 74 | G | A | -1.6241 | |
| 75 | E | A | -2.7274 | |
| 76 | R | A | -2.8992 | |
| 77 | L | A | -1.8131 | |
| 78 | A | A | -1.2523 | |
| 79 | K | A | -2.3589 | |
| 80 | P | A | -1.9102 | |
| 81 | E | A | -2.4852 | |
| 82 | R | A | -3.0236 | |
| 83 | G | A | -2.0742 | |
| 84 | K | A | -2.1804 | |
| 85 | M | A | -0.4389 | |
| 86 | R | A | -1.3379 | |
| 87 | V | A | 0.5649 | |
| 88 | H | A | -1.0343 | |
| 89 | K | A | -1.9891 | |
| 90 | I | A | -1.0445 | |
| 91 | S | A | -0.8155 | |
| 92 | N | A | 0.0000 | |
| 93 | V | A | 0.0000 | |
| 94 | N | A | -1.9095 | |
| 95 | K | A | -1.6890 | |
| 96 | A | A | 0.0000 | |
| 97 | L | A | 0.0000 | |
| 98 | D | A | -2.1676 | |
| 99 | F | A | -1.5088 | |
| 100 | I | A | 0.0000 | |
| 101 | A | A | -1.2823 | |
| 102 | S | A | -1.2168 | |
| 103 | K | A | -1.3453 | |
| 104 | G | A | -1.1624 | |
| 105 | V | A | -1.0424 | |
| 106 | K | A | -1.1670 | |
| 107 | L | A | 0.0521 | |
| 108 | V | A | 1.4027 | |
| 109 | S | A | 0.5962 | |
| 110 | I | A | -0.1292 | |
| 111 | G | A | -0.6406 | |
| 112 | A | A | 0.0000 | |
| 113 | E | A | -2.7092 | |
| 114 | E | A | -2.3777 | |
| 115 | I | A | 0.0000 | |
| 116 | V | A | 0.0000 | |
| 117 | D | A | -3.2255 | |
| 118 | G | A | -2.4999 | |
| 119 | N | A | -2.0539 | |
| 120 | V | A | -1.3167 | |
| 121 | K | A | -1.3822 | |
| 122 | M | A | -1.0008 | |
| 123 | T | A | 0.0000 | |
| 124 | L | A | 0.0000 | |
| 125 | G | A | -0.1982 | |
| 126 | M | A | 0.0000 | |
| 127 | I | A | 0.0000 | |
| 128 | W | A | -0.0554 | |
| 129 | T | A | -0.1777 | |
| 130 | I | A | 0.0000 | |
| 131 | I | A | 0.0000 | |
| 132 | L | A | -0.4942 | |
| 133 | R | A | -0.9601 | |
| 134 | F | A | -0.3486 | |
| 135 | A | A | 0.0000 | |
| 136 | I | A | 0.0000 | |
| 137 | Q | A | -1.8105 | |
| 138 | D | A | -2.2553 | |
| 139 | I | A | 0.0000 | |
| 140 | S | A | -2.0147 | |
| 141 | V | A | -1.8364 | |
| 142 | E | A | -2.8159 | |
| 143 | E | A | -2.9298 | |
| 144 | T | A | -2.1544 | |
| 145 | S | A | -2.0407 | |
| 146 | A | A | 0.0000 | |
| 147 | K | A | -2.0068 | |
| 148 | E | A | -2.5950 | |
| 149 | G | A | 0.0000 | |
| 150 | L | A | 0.0000 | |
| 151 | L | A | -1.2038 | |
| 152 | L | A | -1.4262 | |
| 153 | W | A | 0.0000 | |
| 154 | C | A | 0.0000 | |
| 155 | Q | A | -1.7579 | |
| 156 | R | A | -2.0983 | |
| 157 | K | A | -1.4943 | |
| 158 | T | A | 0.0000 | |
| 159 | A | A | -1.5697 | |
| 160 | P | A | -1.1767 | |
| 161 | Y | A | -1.2805 | |
| 162 | K | A | -2.0980 | |
| 163 | N | A | -2.0004 | |
| 164 | V | A | 0.0000 | |
| 165 | N | A | -2.0748 | |
| 166 | I | A | 0.0000 | |
| 167 | Q | A | -1.4967 | |
| 168 | N | A | -1.0919 | |
| 169 | F | A | 0.0000 | |
| 170 | H | A | -0.7487 | |
| 171 | I | A | 0.2097 | |
| 172 | S | A | -0.5282 | |
| 173 | W | A | 0.0000 | |
| 174 | K | A | -0.4584 | |
| 175 | D | A | -1.3502 | |
| 176 | G | A | 0.0000 | |
| 177 | L | A | 0.0000 | |
| 178 | G | A | 0.0000 | |
| 179 | F | A | 0.0000 | |
| 180 | C | A | 0.0000 | |
| 181 | A | A | 0.0000 | |
| 182 | L | A | 0.0000 | |
| 183 | I | A | 0.0000 | |
| 184 | H | A | -1.8705 | |
| 185 | R | A | -1.8068 | |
| 186 | H | A | -1.5749 | |
| 187 | R | A | -2.0185 | |
| 188 | P | A | -2.2888 | |
| 189 | E | A | -2.6385 | |
| 190 | L | A | -1.3407 | |
| 191 | I | A | 0.0000 | |
| 192 | D | A | -2.6599 | |
| 193 | Y | A | -1.9822 | |
| 194 | G | A | -1.9994 | |
| 195 | K | A | -2.7124 | |
| 196 | L | A | -2.7140 | |
| 197 | R | A | -3.9518 | |
| 198 | K | A | -3.8256 | |
| 199 | D | A | -3.5872 | |
| 200 | D | A | -2.6977 | |
| 201 | P | A | -1.9273 | |
| 202 | L | A | -1.0000 | |
| 203 | T | A | -1.0161 | |
| 204 | N | A | 0.0000 | |
| 205 | L | A | 0.0000 | |
| 206 | N | A | -1.4387 | |
| 207 | T | A | -0.4772 | |
| 208 | A | A | 0.0000 | |
| 209 | F | A | 0.0000 | |
| 210 | D | A | -1.6253 | |
| 211 | V | A | 0.0000 | |
| 212 | A | A | 0.0000 | |
| 213 | E | A | -2.9228 | |
| 214 | R | A | -2.4781 | |
| 215 | Y | A | -0.4965 | |
| 216 | L | A | -1.0150 | |
| 217 | D | A | -2.4309 | |
| 218 | I | A | 0.0000 | |
| 219 | P | A | -1.9400 | |
| 220 | K | A | -2.4074 | |
| 221 | M | A | 0.0000 | |
| 222 | L | A | 0.0000 | |
| 223 | D | A | -1.8920 | |
| 224 | A | A | -1.5920 | |
| 225 | E | A | -2.1750 | |
| 226 | D | A | -1.5005 | |
| 227 | I | A | 0.0000 | |
| 228 | V | A | -0.8110 | |
| 229 | G | A | -1.0745 | |
| 230 | T | A | -0.8330 | |
| 231 | A | A | -0.6962 | |
| 232 | R | A | -1.5343 | |
| 233 | P | A | 0.0000 | |
| 234 | D | A | 0.0000 | |
| 235 | E | A | -1.3243 | |
| 236 | K | A | -1.0433 | |
| 237 | A | A | 0.0000 | |
| 238 | I | A | 0.0000 | |
| 239 | M | A | 0.0000 | |
| 240 | T | A | 0.0000 | |
| 241 | Y | A | 0.0000 | |
| 242 | V | A | 0.0000 | |
| 243 | S | A | 0.0000 | |
| 244 | S | A | -0.3984 | |
| 245 | F | A | 0.0000 | |
| 246 | Y | A | -0.2718 | |
| 247 | H | A | -0.7553 | |
| 248 | A | A | -0.6660 | |
| 249 | F | A | 0.0000 | |
| 250 | S | A | -0.9905 | |
| 251 | G | A | -1.4251 | |
| 252 | A | A | -1.4816 | |
| 253 | Q | A | -2.0193 | |
| 254 | K | A | -2.6129 | |
| 255 | A | A | -2.3222 | |
| 256 | E | A | -3.1378 | |
| 257 | T | A | -2.1767 | |
| 258 | A | A | 0.0000 | |
| 259 | A | A | 0.0000 | |
| 260 | N | A | -2.8325 | |
| 261 | R | A | -2.2638 | |
| 262 | I | A | 0.0000 | |
| 263 | C | A | -1.4589 | |
| 264 | K | A | -2.0820 | |
| 265 | V | A | 0.0000 | |
| 266 | L | A | 0.0000 | |
| 267 | A | A | -0.9850 | |
| 268 | V | A | -0.5585 | |
| 269 | N | A | 0.0000 | |
| 270 | Q | A | -1.3147 | |
| 271 | E | A | -2.1722 | |
| 272 | N | A | 0.0000 | |
| 273 | E | A | -1.8045 | |
| 274 | Q | A | -2.6830 | |
| 275 | L | A | -1.8438 | |
| 276 | M | A | -1.6498 | |
| 277 | E | A | -2.9155 | |
| 278 | D | A | -2.5792 | |
| 279 | Y | A | 0.0000 | |
| 280 | E | A | -2.2497 | |
| 281 | K | A | -2.9968 | |
| 282 | L | A | -2.2716 | |
| 283 | A | A | 0.0000 | |
| 284 | S | A | -2.1109 | |
| 285 | D | A | -2.7560 | |
| 286 | L | A | 0.0000 | |
| 287 | L | A | 0.0000 | |
| 288 | E | A | -2.9339 | |
| 289 | W | A | -2.1538 | |
| 290 | I | A | 0.0000 | |
| 291 | R | A | -2.9832 | |
| 292 | R | A | -2.9030 | |
| 293 | T | A | 0.0000 | |
| 294 | I | A | -1.5546 | |
| 295 | P | A | -1.8786 | |
| 296 | W | A | -1.3810 | |
| 297 | L | A | 0.0000 | |
| 298 | E | A | -2.6700 | |
| 299 | N | A | -2.3105 | |
| 300 | R | A | -1.9932 | |
| 301 | V | A | 0.1399 | |
| 302 | P | A | -0.5790 | |
| 303 | E | A | -1.3357 | |
| 304 | N | A | -1.7492 | |
| 305 | T | A | -1.4914 | |
| 306 | M | A | -1.7641 | |
| 307 | Q | A | -1.9640 | |
| 308 | A | A | -1.7660 | |
| 309 | M | A | 0.0000 | |
| 310 | Q | A | -2.4459 | |
| 311 | Q | A | -2.5827 | |
| 312 | K | A | -2.1077 | |
| 313 | L | A | 0.0000 | |
| 314 | E | A | -2.7258 | |
| 315 | D | A | -2.5286 | |
| 316 | F | A | 0.0000 | |
| 317 | R | A | 0.0000 | |
| 318 | D | A | -1.6135 | |
| 319 | Y | A | 0.0000 | |
| 320 | R | A | -0.8757 | |
| 321 | R | A | -0.8031 | |
| 322 | L | A | 0.4096 | |
| 323 | H | A | -0.6641 | |
| 324 | K | A | 0.0000 | |
| 325 | P | A | -0.8039 | |
| 326 | P | A | -1.0436 | |
| 327 | K | A | -1.4695 | |
| 328 | V | A | 0.0000 | |
| 329 | Q | A | -1.9160 | |
| 330 | E | A | -1.9014 | |
| 331 | K | A | -1.2769 | |
| 332 | C | A | 0.0000 | |
| 333 | Q | A | -1.4358 | |
| 334 | L | A | 0.0000 | |
| 335 | E | A | -0.8993 | |
| 336 | I | A | -0.9972 | |
| 337 | N | A | -0.6402 | |
| 338 | F | A | -0.4914 | |
| 339 | N | A | -1.6195 | |
| 340 | T | A | -1.0282 | |
| 341 | L | A | 0.0000 | |
| 342 | Q | A | -0.6945 | |
| 343 | T | A | 0.0000 | |
| 344 | K | A | -0.9581 | |
| 345 | L | A | 0.0000 | |
| 346 | R | A | -1.4172 | |
| 347 | L | A | -0.8401 | |
| 348 | S | A | -0.9060 | |
| 349 | N | A | -1.7399 | |
| 350 | R | A | 0.0000 | |
| 351 | P | A | -0.8670 | |
| 352 | A | A | -0.2300 | |
| 353 | F | A | 0.4585 | |
| 354 | M | A | 0.8599 | |
| 355 | P | A | 0.0000 | |
| 356 | S | A | -0.9153 | |
| 357 | E | A | -1.9820 | |
| 358 | G | A | -1.4103 | |
| 359 | R | A | -1.3139 | |
| 360 | M | A | -0.6678 | |
| 361 | V | A | -0.4533 | |
| 362 | S | A | -0.9512 | |
| 363 | D | A | -1.6148 | |
| 364 | I | A | 0.0000 | |
| 365 | N | A | -1.4347 | |
| 366 | N | A | -1.7031 | |
| 367 | A | A | -1.2225 | |
| 368 | W | A | 0.0000 | |
| 369 | G | A | -1.2316 | |
| 370 | C | A | -0.7747 | |
| 371 | L | A | 0.0000 | |
| 372 | E | A | -1.5477 | |
| 373 | Q | A | -1.9744 | |
| 374 | A | A | -1.6246 | |
| 375 | E | A | 0.0000 | |
| 376 | K | A | -2.2320 | |
| 377 | G | A | -2.1713 | |
| 378 | Y | A | 0.0000 | |
| 379 | E | A | -1.5128 | |
| 380 | E | A | -2.3114 | |
| 381 | W | A | -1.5629 | |
| 382 | L | A | 0.0000 | |
| 383 | L | A | -0.9950 | |
| 384 | N | A | -1.5714 | |
| 385 | E | A | 0.0000 | |
| 386 | I | A | 0.0000 | |
| 387 | R | A | -1.8805 | |
| 388 | R | A | -2.1286 | |
| 389 | L | A | 0.0000 | |
| 390 | E | A | -2.3618 | |
| 391 | R | A | -2.8401 | |
| 392 | L | A | 0.0000 | |
| 393 | D | A | -2.9091 | |
| 394 | H | A | -2.0200 | |
| 395 | L | A | 0.0000 | |
| 396 | A | A | 0.0000 | |
| 397 | E | A | -2.2872 | |
| 398 | K | A | -1.5890 | |
| 399 | F | A | 0.0000 | |
| 400 | R | A | -1.4907 | |
| 401 | Q | A | -1.2090 | |
| 402 | K | A | 0.0000 | |
| 403 | A | A | 0.0000 | |
| 404 | S | A | -0.5306 | |
| 405 | I | A | -0.1168 | |
| 406 | H | A | 0.0000 | |
| 407 | E | A | -1.2810 | |
| 408 | A | A | -0.7942 | |
| 409 | W | A | 0.0000 | |
| 410 | T | A | 0.0000 | |
| 411 | D | A | -2.3271 | |
| 412 | G | A | -1.5284 | |
| 413 | K | A | -1.4405 | |
| 414 | E | A | -1.5771 | |
| 415 | A | A | -1.3361 | |
| 416 | M | A | -1.4402 | |
| 417 | L | A | 0.0000 | |
| 418 | R | A | -3.0044 | |
| 419 | Q | A | -3.0172 | |
| 420 | K | A | -3.3871 | |
| 421 | D | A | -2.6493 | |
| 422 | Y | A | -2.3839 | |
| 423 | E | A | -2.6066 | |
| 424 | T | A | -1.5502 | |
| 425 | A | A | -1.4218 | |
| 426 | T | A | -0.7527 | |
| 427 | L | A | -0.3269 | |
| 428 | S | A | -0.4372 | |
| 429 | E | A | -1.6647 | |
| 430 | I | A | 0.0000 | |
| 431 | K | A | 0.0000 | |
| 432 | A | A | 0.0000 | |
| 433 | L | A | -1.0797 | |
| 434 | L | A | 0.0000 | |
| 435 | K | A | -1.4850 | |
| 436 | K | A | -1.3112 | |
| 437 | H | A | 0.0000 | |
| 438 | E | A | -2.7598 | |
| 439 | A | A | -1.9311 | |
| 440 | F | A | 0.0000 | |
| 441 | E | A | -2.2507 | |
| 442 | S | A | -1.5101 | |
| 443 | D | A | -1.0119 | |
| 444 | L | A | 0.0000 | |
| 445 | A | A | -0.8254 | |
| 446 | A | A | -0.8147 | |
| 447 | H | A | 0.0000 | |
| 448 | Q | A | -1.9306 | |
| 449 | D | A | -2.8235 | |
| 450 | R | A | 0.0000 | |
| 451 | V | A | 0.0000 | |
| 452 | E | A | -2.7805 | |
| 453 | Q | A | -2.0437 | |
| 454 | I | A | 0.0000 | |
| 455 | A | A | -1.5602 | |
| 456 | A | A | -1.1317 | |
| 457 | I | A | 0.0000 | |
| 458 | A | A | 0.0000 | |
| 459 | Q | A | -2.1857 | |
| 460 | E | A | -2.2048 | |
| 461 | L | A | 0.0000 | |
| 462 | N | A | -2.7554 | |
| 463 | E | A | -3.0134 | |
| 464 | L | A | -2.1209 | |
| 465 | D | A | -2.5900 | |
| 466 | Y | A | 0.0000 | |
| 467 | Y | A | -0.5005 | |
| 468 | D | A | -1.1422 | |
| 469 | S | A | 0.0000 | |
| 470 | P | A | -0.8691 | |
| 471 | S | A | -0.8291 | |
| 472 | V | A | 0.0000 | |
| 473 | N | A | -1.8605 | |
| 474 | A | A | -1.3925 | |
| 475 | R | A | -1.6786 | |
| 476 | C | A | 0.0000 | |
| 477 | Q | A | -2.7536 | |
| 478 | K | A | -3.2057 | |
| 479 | I | A | 0.0000 | |
| 480 | C | A | -2.4853 | |
| 481 | D | A | -3.4410 | |
| 482 | Q | A | -2.5642 | |
| 483 | W | A | -2.0543 | |
| 484 | D | A | -2.6108 | |
| 485 | N | A | -1.8996 | |
| 486 | L | A | 0.0000 | |
| 487 | G | A | -1.6228 | |
| 488 | A | A | -1.4387 | |
| 489 | L | A | -1.6671 | |
| 490 | T | A | 0.0000 | |
| 491 | Q | A | -2.7380 | |
| 492 | K | A | -3.1724 | |
| 493 | R | A | 0.0000 | |
| 494 | R | A | -3.3161 | |
| 495 | E | A | -3.8183 | |
| 496 | A | A | -3.0687 | |
| 497 | L | A | 0.0000 | |
| 498 | E | A | -3.5350 | |
| 499 | R | A | -3.5586 | |
| 500 | T | A | -2.4287 | |
| 501 | E | A | -2.0351 | |
| 502 | K | A | -1.7278 | |
| 503 | L | A | 0.9645 | |
| 504 | L | A | 1.1538 | |
| 505 | E | A | -0.8200 | |
| 506 | T | A | 0.0831 | |
| 507 | I | A | 1.4897 | |
| 508 | D | A | 0.0000 | |
| 509 | Q | A | -0.9659 | |
| 510 | L | A | -0.6045 | |
| 511 | Y | A | 0.0000 | |
| 512 | L | A | -1.1250 | |
| 513 | E | A | -2.1439 | |
| 514 | Y | A | 0.0000 | |
| 515 | A | A | 0.0000 | |
| 516 | K | A | -2.6496 | |
| 517 | R | A | -1.8268 | |
| 518 | A | A | 0.0000 | |
| 519 | A | A | 0.0000 | |
| 520 | P | A | -0.7646 | |
| 521 | F | A | 0.0000 | |
| 522 | N | A | 0.0000 | |
| 523 | N | A | -0.2422 | |
| 524 | W | A | 0.0939 | |
| 525 | M | A | 0.0000 | |
| 526 | E | A | 0.0000 | |
| 527 | G | A | -0.7778 | |
| 528 | A | A | 0.0000 | |
| 529 | M | A | -1.0963 | |
| 530 | E | A | -1.3066 | |
| 531 | D | A | -2.1973 | |
| 532 | L | A | 0.0000 | |
| 533 | Q | A | -1.5118 | |
| 534 | D | A | -1.4371 | |
| 535 | T | A | -0.5335 | |
| 536 | F | A | 0.5397 | |
| 537 | I | A | 0.3219 | |
| 538 | V | A | 0.0000 | |
| 539 | H | A | -1.5332 | |
| 540 | T | A | -1.7224 | |
| 541 | I | A | -2.0694 | |
| 542 | E | A | -2.7997 | |
| 543 | E | A | -2.4417 | |
| 544 | I | A | 0.0000 | |
| 545 | Q | A | -1.8992 | |
| 546 | G | A | -1.6163 | |
| 547 | L | A | -0.8884 | |
| 548 | T | A | -1.5001 | |
| 549 | T | A | -1.3767 | |
| 550 | A | A | -1.0541 | |
| 551 | H | A | 0.0000 | |
| 552 | E | A | -2.7057 | |
| 553 | Q | A | -2.1346 | |
| 554 | F | A | -1.4636 | |
| 555 | K | A | -2.1605 | |
| 556 | A | A | -1.4672 | |
| 557 | T | A | -1.3620 | |
| 558 | L | A | 0.0000 | |
| 559 | P | A | -1.8536 | |
| 560 | D | A | -2.7436 | |
| 561 | A | A | -1.7587 | |
| 562 | D | A | -1.7764 | |
| 563 | K | A | -2.4304 | |
| 564 | E | A | -1.7465 | |
| 565 | R | A | -0.9425 | |
| 566 | L | A | 0.0551 | |
| 567 | A | A | -0.4054 | |
| 568 | I | A | 0.0000 | |
| 569 | L | A | -0.6425 | |
| 570 | G | A | -0.8959 | |
| 571 | I | A | 0.0000 | |
| 572 | H | A | -1.6104 | |
| 573 | N | A | -2.6792 | |
| 574 | E | A | -3.0729 | |
| 575 | V | A | 0.0000 | |
| 576 | S | A | -2.2573 | |
| 577 | K | A | -2.7871 | |
| 578 | I | A | -0.8880 | |
| 579 | V | A | -0.8863 | |
| 580 | Q | A | -1.7338 | |
| 581 | T | A | -0.3657 | |
| 582 | Y | A | 0.5280 | |
| 583 | H | A | -0.6949 | |
| 584 | V | A | 0.0264 | |
| 585 | N | A | -0.9636 | |
| 586 | M | A | -0.1469 | |
| 587 | A | A | -0.1661 | |
| 588 | G | A | -0.5970 | |
| 589 | T | A | -0.2692 | |
| 590 | N | A | 0.0000 | |
| 591 | P | A | -0.5179 | |
| 592 | Y | A | 0.0000 | |
| 593 | T | A | 0.0000 | |
| 594 | T | A | -0.2252 | |
| 595 | I | A | -0.4044 | |
| 596 | T | A | -0.9937 | |
| 597 | P | A | -1.3791 | |
| 598 | Q | A | -2.2380 | |
| 599 | E | A | -2.6651 | |
| 600 | I | A | 0.0000 | |
| 601 | N | A | -2.2006 | |
| 602 | G | A | -2.7026 | |
| 603 | K | A | -2.4424 | |
| 604 | W | A | 0.0000 | |
| 605 | D | A | -3.3629 | |
| 606 | H | A | -2.4306 | |
| 607 | V | A | 0.0000 | |
| 608 | R | A | -3.0739 | |
| 609 | Q | A | -2.5996 | |
| 610 | L | A | -2.3789 | |
| 611 | V | A | 0.0000 | |
| 612 | P | A | -2.4443 | |
| 613 | R | A | -3.2015 | |
| 614 | R | A | -2.6902 | |
| 615 | D | A | -3.0642 | |
| 616 | Q | A | -3.0987 | |
| 617 | A | A | -2.2850 | |
| 618 | L | A | 0.0000 | |
| 619 | T | A | -2.3984 | |
| 620 | E | A | -2.9988 | |
| 621 | E | A | -2.0221 | |
| 622 | H | A | -2.3637 | |
| 623 | S | A | -2.0676 | |
| 624 | R | A | -2.5292 | |
| 625 | Q | A | 0.0000 | |
| 626 | Q | A | -2.4205 | |
| 627 | H | A | -2.3643 | |
| 628 | N | A | 0.0000 | |
| 629 | E | A | -2.8861 | |
| 630 | R | A | -3.4386 | |
| 631 | L | A | 0.0000 | |
| 632 | R | A | 0.0000 | |
| 633 | K | A | -3.3154 | |
| 634 | Q | A | -2.3638 | |
| 635 | F | A | 0.0000 | |
| 636 | G | A | 0.0000 | |
| 637 | A | A | -0.6678 | |
| 638 | Q | A | -0.5463 | |
| 639 | A | A | 0.0000 | |
| 640 | N | A | -0.0886 | |
| 641 | V | A | 1.3176 | |
| 642 | I | A | 0.0000 | |
| 643 | G | A | 0.0000 | |
| 644 | P | A | -0.0890 | |
| 645 | W | A | 0.0003 | |
| 646 | I | A | 0.0000 | |
| 647 | Q | A | -1.5634 | |
| 648 | T | A | -1.1762 | |
| 649 | K | A | -1.2537 | |
| 650 | M | A | -1.3193 | |
| 651 | E | A | -2.1153 | |
| 652 | E | A | -1.8124 | |
| 653 | I | A | 0.0000 | |
| 654 | G | A | -1.7262 | |
| 655 | R | A | -2.3879 | |
| 656 | I | A | -1.4993 | |
| 657 | S | A | -1.1496 | |
| 658 | I | A | -1.0743 | |
| 659 | E | A | -2.0367 | |
| 660 | M | A | -1.0142 | |
| 661 | H | A | -1.7111 | |
| 662 | G | A | -1.9441 | |
| 663 | T | A | -1.6475 | |
| 664 | L | A | 0.0000 | |
| 665 | E | A | -2.1965 | |
| 666 | D | A | -2.7280 | |
| 667 | Q | A | 0.0000 | |
| 668 | L | A | -1.7191 | |
| 669 | S | A | -2.0248 | |
| 670 | H | A | -2.2382 | |
| 671 | L | A | 0.0000 | |
| 672 | R | A | -2.4305 | |
| 673 | Q | A | -2.4189 | |
| 674 | Y | A | -1.7362 | |
| 675 | E | A | -1.7861 | |
| 676 | K | A | -2.3793 | |
| 677 | S | A | -1.4460 | |
| 678 | I | A | 0.0000 | |
| 679 | V | A | 0.0861 | |
| 680 | N | A | -1.3131 | |
| 681 | Y | A | -1.0580 | |
| 682 | K | A | -1.4768 | |
| 683 | P | A | -1.7918 | |
| 684 | K | A | -2.1185 | |
| 685 | I | A | 0.0000 | |
| 686 | D | A | -2.6431 | |
| 687 | Q | A | -2.5429 | |
| 688 | L | A | 0.0000 | |
| 689 | E | A | -1.4299 | |
| 690 | G | A | -1.2271 | |
| 691 | D | A | 0.0000 | |
| 692 | H | A | -0.8370 | |
| 693 | Q | A | -0.7827 | |
| 694 | L | A | -0.1785 | |
| 695 | I | A | 0.0000 | |
| 696 | Q | A | 0.0000 | |
| 697 | E | A | -1.7559 | |
| 698 | A | A | -0.6989 | |
| 699 | L | A | -0.5984 | |
| 700 | I | A | 0.0000 | |
| 701 | F | A | -0.3696 | |
| 702 | D | A | -2.1058 | |
| 703 | N | A | -2.3825 | |
| 704 | K | A | -2.8696 | |
| 705 | H | A | -2.2401 | |
| 706 | T | A | -1.8098 | |
| 707 | N | A | -1.7447 | |
| 708 | Y | A | -0.8573 | |
| 709 | T | A | -0.9806 | |
| 710 | M | A | 0.0000 | |
| 711 | E | A | -0.5478 | |
| 712 | H | A | -0.8305 | |
| 713 | I | A | 0.0000 | |
| 714 | R | A | -0.2614 | |
| 715 | V | A | 0.5138 | |
| 716 | G | A | -0.3257 | |
| 717 | W | A | 0.0000 | |
| 718 | E | A | -0.3564 | |
| 719 | Q | A | -0.5033 | |
| 720 | L | A | 0.0000 | |
| 721 | L | A | 0.0986 | |
| 722 | T | A | -0.7256 | |
| 723 | T | A | -0.4885 | |
| 724 | I | A | 0.0000 | |
| 725 | A | A | -0.9790 | |
| 726 | R | A | -1.5518 | |
| 727 | T | A | -1.0188 | |
| 728 | I | A | 0.0000 | |
| 729 | N | A | -1.5511 | |
| 730 | E | A | -1.7576 | |
| 731 | V | A | 0.0000 | |
| 732 | E | A | -1.4335 | |
| 733 | N | A | 0.0000 | |
| 734 | Q | A | 0.0000 | |
| 735 | I | A | -0.7453 | |
| 736 | L | A | -0.4779 | |
| 737 | T | A | 0.0000 | |
| 738 | R | A | -1.3123 | |
| 739 | D | A | -1.8573 | |
| 740 | A | A | -0.9143 | |
| 741 | K | A | -1.5241 | |
| 742 | G | A | -1.3129 | |
| 743 | I | A | 0.0000 | |
| 744 | S | A | -1.8573 | |
| 745 | Q | A | -1.9963 | |
| 746 | E | A | -3.1531 | |
| 747 | Q | A | -2.8482 | |
| 748 | M | A | 0.0000 | |
| 749 | N | A | -2.7181 | |
| 750 | E | A | -3.0705 | |
| 751 | F | A | 0.0000 | |
| 752 | R | A | 0.0000 | |
| 753 | A | A | -1.1721 | |
| 754 | S | A | -0.9501 | |
| 755 | F | A | 0.0000 | |
| 756 | N | A | -1.7375 | |
| 757 | H | A | -1.5824 | |
| 758 | F | A | -1.6546 | |
| 759 | D | A | 0.0000 | |
| 760 | R | A | -3.3527 | |
| 761 | D | A | -3.2760 | |
| 762 | H | A | -2.8327 | |
| 763 | S | A | -1.7261 | |
| 764 | G | A | -1.1578 | |
| 765 | T | A | -0.7835 | |
| 766 | L | A | 0.0000 | |
| 767 | G | A | -0.4625 | |
| 768 | P | A | -1.0158 | |
| 769 | E | A | -2.0506 | |
| 770 | E | A | -1.3912 | |
| 771 | F | A | 0.0000 | |
| 772 | K | A | -0.8694 | |
| 773 | A | A | -0.2267 | |
| 774 | C | A | 0.0000 | |
| 775 | L | A | 0.0000 | |
| 776 | I | A | 0.8138 | |
| 777 | S | A | 0.3529 | |
| 778 | L | A | 0.4236 | |
| 779 | G | A | -0.1523 | |
| 780 | Y | A | -0.2033 | |
| 781 | D | A | -1.6081 | |
| 782 | I | A | 0.0000 | |
| 783 | G | A | -2.1587 | |
| 784 | N | A | -2.6648 | |
| 785 | D | A | -2.5237 | |
| 786 | P | A | -2.2472 | |
| 787 | Q | A | -2.5649 | |
| 788 | G | A | 0.0000 | |
| 789 | E | A | -3.2214 | |
| 790 | A | A | -2.0737 | |
| 791 | E | A | -2.2183 | |
| 792 | F | A | -1.6279 | |
| 793 | A | A | -1.1808 | |
| 794 | R | A | -1.5633 | |
| 795 | I | A | 0.0000 | |
| 796 | M | A | -0.2470 | |
| 797 | S | A | -0.4353 | |
| 798 | I | A | 0.7606 | |
| 799 | V | A | 0.0000 | |
| 800 | D | A | 0.0000 | |
| 801 | P | A | -0.7832 | |
| 802 | N | A | -1.6118 | |
| 803 | R | A | -1.5919 | |
| 804 | L | A | 0.3249 | |
| 805 | G | A | -0.0170 | |
| 806 | V | A | 0.3090 | |
| 807 | V | A | 0.0000 | |
| 808 | T | A | -0.0485 | |
| 809 | F | A | 0.0000 | |
| 810 | Q | A | -0.3961 | |
| 811 | A | A | 0.0895 | |
| 812 | F | A | 0.0000 | |
| 813 | I | A | 0.0000 | |
| 814 | D | A | -0.5472 | |
| 815 | F | A | 0.0000 | |
| 816 | M | A | -0.5116 | |
| 817 | S | A | 0.0000 | |
| 818 | R | A | -1.9352 | |
| 819 | E | A | -2.5052 | |
| 820 | T | A | -1.6724 | |
| 821 | A | A | -1.7072 | |
| 822 | D | A | -2.2516 | |
| 823 | T | A | -1.3511 | |
| 824 | D | A | -1.6864 | |
| 825 | T | A | -1.3987 | |
| 826 | A | A | 0.0000 | |
| 827 | D | A | -1.9987 | |
| 828 | Q | A | -1.6021 | |
| 829 | V | A | 0.0000 | |
| 830 | M | A | -0.7097 | |
| 831 | A | A | -0.8233 | |
| 832 | S | A | 0.0000 | |
| 833 | F | A | 0.0000 | |
| 834 | K | A | -1.2438 | |
| 835 | I | A | -0.9292 | |
| 836 | L | A | 0.0000 | |
| 837 | A | A | 0.0000 | |
| 838 | G | A | -1.5545 | |
| 839 | D | A | -2.3974 | |
| 840 | K | A | -1.9509 | |
| 841 | N | A | -1.5452 | |
| 842 | Y | A | -0.8357 | |
| 843 | I | A | 0.0000 | |
| 844 | T | A | -1.1121 | |
| 845 | G | A | -1.8558 | |
| 846 | D | A | -3.2295 | |
| 847 | E | A | -2.7685 | |
| 848 | L | A | 0.0000 | |
| 849 | R | A | -4.0371 | |
| 850 | R | A | -3.8152 | |
| 851 | E | A | -3.3310 | |
| 852 | L | A | 0.0000 | |
| 853 | P | A | -1.9118 | |
| 854 | P | A | -2.2829 | |
| 855 | D | A | -2.4494 | |
| 856 | Q | A | 0.0000 | |
| 857 | A | A | 0.0000 | |
| 858 | E | A | -1.9513 | |
| 859 | Y | A | -1.0317 | |
| 860 | C | A | 0.0000 | |
| 861 | I | A | -0.6074 | |
| 862 | A | A | -0.4305 | |
| 863 | R | A | -0.6745 | |
| 864 | M | A | 0.0000 | |
| 865 | A | A | 0.0269 | |
| 866 | P | A | -0.2526 | |
| 867 | Y | A | -0.1520 | |
| 868 | A | A | -0.0809 | |
| 869 | G | A | -0.5023 | |
| 870 | P | A | -0.6304 | |
| 871 | D | A | -1.0382 | |
| 872 | S | A | -0.5085 | |
| 873 | V | A | 0.2269 | |
| 874 | P | A | -0.1423 | |
| 875 | G | A | -0.5978 | |
| 876 | A | A | 0.0000 | |
| 877 | L | A | -0.0905 | |
| 878 | D | A | -0.2553 | |
| 879 | Y | A | 0.0000 | |
| 880 | M | A | -0.0903 | |
| 881 | S | A | -0.2464 | |
| 882 | F | A | 0.0000 | |
| 883 | S | A | 0.0000 | |
| 884 | T | A | -1.0876 | |
| 885 | A | A | 0.0000 | |
| 886 | L | A | 0.0000 | |
| 887 | Y | A | 0.0000 | |
| 888 | G | A | -1.8015 | |
| 889 | E | A | -2.3446 | |
| 890 | S | A | -1.6698 | |
| 891 | D | A | -1.6127 | |
| 892 | L | A | 0.1923 |
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 | -0.8577 | 2.7281 | View | CSV | PDB |
| 4.5 | -0.9552 | 2.6657 | View | CSV | PDB |
| 5.0 | -1.0767 | 2.5781 | View | CSV | PDB |
| 5.5 | -1.2026 | 2.48 | View | CSV | PDB |
| 6.0 | -1.3132 | 2.3865 | View | CSV | PDB |
| 6.5 | -1.3935 | 2.3132 | View | CSV | PDB |
| 7.0 | -1.4403 | 2.2698 | View | CSV | PDB |
| 7.5 | -1.4621 | 2.2532 | View | CSV | PDB |
| 8.0 | -1.4688 | 2.2437 | View | CSV | PDB |
| 8.5 | -1.4633 | 2.2414 | View | CSV | PDB |
| 9.0 | -1.4439 | 2.2407 | 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