| Chain sequence(s) | MSAQSLPAATPPTLKPPRIIRPRPPSRHRAPHSPGPLHNGSSPKALPQISNDASASVCTSIFWEPPTASLKPPALLPPSVSRTSLDSQTSPDSPSSTPSPSPVSRRSISPEPAPCSPVPPPKPSGSSRTPLPSGPTPLQDGSASAPGTVRRLAGKFEWGAEGKAQSSDSLERCSQGSTEVNGEKETPEAALSGNGSQENGTPDAALACPPCCPCVCHVAKPGLELRWVPVGSSEDILRIPCRASPLRASRSRINPPVISHPPVVLTSYRSTAERKLLPPLKPPKPTKVRQDISTSEELPQPDLKLPSEDGIQTATKAWEGDRPEGAPLNAPPVALEGREEEGLDGLKGLQWELPLQDEPLYQTYRAAVLSEELWGVGEDGGPSPANPGEAPTFSRLPGPRNTLWQELPAVRGSGLLESLSPQERRMQESLFEVVTSEASYLRSLRLLTDTFVLSQALRDTLTPRDHHTLFSNVQRVQSVSERFLGTLLSRVRSSPHITDLCDVVHAHAVGPFFVYVDYVRNQQYQEETYSRLMDTNVRFSAELRRLQSLPKCERLPLPSFLLLPFQRITRLRMLLQNILSQTEEGSSRQENAQKALGAVSKIIERCSAEVGRMKQTEELIRLTQRLRFHKVKALPLVSWSRRLELQGELTELGCRRGGVLFTSRPRFTPLCLLLFSDLLLITQPKSGQRLQVLDYAHRSLVQAQQVPDPSGPPTFRLSLLSNHQGRPTHRLLQAASLSDMQRWLGAFPTPGPLPCSPDTIYEDCECSQELCSEPSTPSKTEGQSLESKAPRKHLHKNPEGWLKGLPGAFPAQLVCEVTGEHERRKHLRQHQKLLEAVGPSSGTPDTPQP 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] (00:00:03)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:03)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:03)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:03)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:19)
[INFO] FoldX: Starting FoldX energy minimization (00:00:19)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:34:45)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/3ea4052511cd7b/tmp/folded.pdb (00:34:45)
[INFO] Main: Simulation completed successfully. (00:48:26)
|
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 | 0.8193 | |
| 2 | S | A | 0.1464 | |
| 3 | A | A | -0.4414 | |
| 4 | Q | A | -0.8826 | |
| 5 | S | A | -0.0858 | |
| 6 | L | A | 1.0941 | |
| 7 | P | A | 0.4916 | |
| 8 | A | A | 0.3272 | |
| 9 | A | A | 0.1001 | |
| 10 | T | A | -0.2206 | |
| 11 | P | A | -0.2358 | |
| 12 | P | A | -0.1995 | |
| 13 | T | A | 0.0585 | |
| 14 | L | A | 0.4973 | |
| 15 | K | A | -1.4548 | |
| 16 | P | A | -0.9928 | |
| 17 | P | A | -0.6610 | |
| 18 | R | A | -0.9645 | |
| 19 | I | A | 1.4405 | |
| 20 | I | A | 1.1829 | |
| 21 | R | A | -1.1614 | |
| 22 | P | A | -1.3354 | |
| 23 | R | A | -2.3524 | |
| 24 | P | A | -1.8595 | |
| 25 | P | A | -1.5963 | |
| 26 | S | A | -2.0630 | |
| 27 | R | A | -2.9349 | |
| 28 | H | A | -2.8703 | |
| 29 | R | A | -2.9075 | |
| 30 | A | A | -1.5902 | |
| 31 | P | A | -1.3015 | |
| 32 | H | A | -1.4720 | |
| 33 | S | A | -0.9716 | |
| 34 | P | A | -0.8748 | |
| 35 | G | A | -0.4714 | |
| 36 | P | A | -0.0010 | |
| 37 | L | A | 0.5371 | |
| 38 | H | A | -1.0509 | |
| 39 | N | A | -1.7422 | |
| 40 | G | A | -1.4432 | |
| 41 | S | A | -0.9002 | |
| 42 | S | A | -0.8548 | |
| 43 | P | A | -1.2026 | |
| 44 | K | A | -1.5286 | |
| 45 | A | A | -0.0894 | |
| 46 | L | A | 0.8422 | |
| 47 | P | A | 0.4481 | |
| 48 | Q | A | -0.2173 | |
| 49 | I | A | 0.8084 | |
| 50 | S | A | -0.6350 | |
| 51 | N | A | -1.9623 | |
| 52 | D | A | -2.2642 | |
| 53 | A | A | -1.2245 | |
| 54 | S | A | -0.6643 | |
| 55 | A | A | 0.2523 | |
| 56 | S | A | 0.8118 | |
| 57 | V | A | 1.9670 | |
| 58 | C | A | 1.6927 | |
| 59 | T | A | 1.4726 | |
| 60 | S | A | 1.9505 | |
| 61 | I | A | 3.0233 | |
| 62 | F | A | 2.8658 | |
| 63 | W | A | 1.6579 | |
| 64 | E | A | -0.6646 | |
| 65 | P | A | -0.7417 | |
| 66 | P | A | -0.7019 | |
| 67 | T | A | -0.3416 | |
| 68 | A | A | 0.0812 | |
| 69 | S | A | 0.1040 | |
| 70 | L | A | 0.5116 | |
| 71 | K | A | -1.1621 | |
| 72 | P | A | -0.6092 | |
| 73 | P | A | 0.0078 | |
| 74 | A | A | 0.7565 | |
| 75 | L | A | 2.1399 | |
| 76 | L | A | 2.0723 | |
| 77 | P | A | 0.8847 | |
| 78 | P | A | 0.5278 | |
| 79 | S | A | 0.6010 | |
| 80 | V | A | 1.1007 | |
| 81 | S | A | -0.3729 | |
| 82 | R | A | -1.6719 | |
| 83 | T | A | -0.9959 | |
| 84 | S | A | -0.2810 | |
| 85 | L | A | 0.3713 | |
| 86 | D | A | -1.3083 | |
| 87 | S | A | -1.4103 | |
| 88 | Q | A | -1.7596 | |
| 89 | T | A | -0.9185 | |
| 90 | S | A | -1.0944 | |
| 91 | P | A | -1.3387 | |
| 92 | D | A | -2.1328 | |
| 93 | S | A | -1.4595 | |
| 94 | P | A | -0.9126 | |
| 95 | S | A | -0.5089 | |
| 96 | S | A | -0.4762 | |
| 97 | T | A | -0.3835 | |
| 98 | P | A | -0.4891 | |
| 99 | S | A | -0.5664 | |
| 100 | P | A | -0.5884 | |
| 101 | S | A | -0.1418 | |
| 102 | P | A | 0.3646 | |
| 103 | V | A | 1.1225 | |
| 104 | S | A | -0.8401 | |
| 105 | R | A | -2.5200 | |
| 106 | R | A | -2.4666 | |
| 107 | S | A | -0.6756 | |
| 108 | I | A | 1.3738 | |
| 109 | S | A | 0.1768 | |
| 110 | P | A | -0.8680 | |
| 111 | E | A | -2.1104 | |
| 112 | P | A | -1.3334 | |
| 113 | A | A | -0.4649 | |
| 114 | P | A | 0.0298 | |
| 115 | C | A | 0.4729 | |
| 116 | S | A | 0.3196 | |
| 117 | P | A | 0.5724 | |
| 118 | V | A | 1.4402 | |
| 119 | P | A | 0.3539 | |
| 120 | P | A | -0.4479 | |
| 121 | P | A | -1.2824 | |
| 122 | K | A | -2.0377 | |
| 123 | P | A | -1.3120 | |
| 124 | S | A | -1.0178 | |
| 125 | G | A | -0.7820 | |
| 126 | S | A | -1.0419 | |
| 127 | S | A | -1.3654 | |
| 128 | R | A | -2.0886 | |
| 129 | T | A | -0.8138 | |
| 130 | P | A | -0.0406 | |
| 131 | L | A | 1.2182 | |
| 132 | P | A | 0.3495 | |
| 133 | S | A | -0.2863 | |
| 134 | G | A | -0.7574 | |
| 135 | P | A | -0.6137 | |
| 136 | T | A | -0.1065 | |
| 137 | P | A | 0.1283 | |
| 138 | L | A | 0.3486 | |
| 139 | Q | A | -1.4093 | |
| 140 | D | A | -2.3488 | |
| 141 | G | A | -1.7308 | |
| 142 | S | A | -0.8317 | |
| 143 | A | A | -0.4400 | |
| 144 | S | A | -0.2542 | |
| 145 | A | A | -0.2793 | |
| 146 | P | A | -0.5120 | |
| 147 | G | A | -0.2176 | |
| 148 | T | A | -0.1334 | |
| 149 | V | A | 0.5098 | |
| 150 | R | A | -1.4931 | |
| 151 | R | A | -1.6572 | |
| 152 | L | A | 0.0842 | |
| 153 | A | A | -0.3104 | |
| 154 | G | A | -0.7634 | |
| 155 | K | A | -1.1538 | |
| 156 | F | A | 0.3589 | |
| 157 | E | A | -0.9505 | |
| 158 | W | A | 0.1972 | |
| 159 | G | A | -0.6643 | |
| 160 | A | A | -1.2532 | |
| 161 | E | A | -2.4007 | |
| 162 | G | A | -2.3139 | |
| 163 | K | A | -2.6621 | |
| 164 | A | A | -1.7240 | |
| 165 | Q | A | -2.0271 | |
| 166 | S | A | -1.5479 | |
| 167 | S | A | -1.3898 | |
| 168 | D | A | -1.9841 | |
| 169 | S | A | -1.0804 | |
| 170 | L | A | -0.3704 | |
| 171 | E | A | -2.1621 | |
| 172 | R | A | -2.3062 | |
| 173 | C | A | -0.9484 | |
| 174 | S | A | -0.8804 | |
| 175 | Q | A | -1.5902 | |
| 176 | G | A | -1.2026 | |
| 177 | S | A | -1.1593 | |
| 178 | T | A | -0.8394 | |
| 179 | E | A | -1.2938 | |
| 180 | V | A | 0.1637 | |
| 181 | N | A | -1.5079 | |
| 182 | G | A | -2.1725 | |
| 183 | E | A | -3.5691 | |
| 184 | K | A | -3.6889 | |
| 185 | E | A | -3.2260 | |
| 186 | T | A | -1.8289 | |
| 187 | P | A | -1.6016 | |
| 188 | E | A | -1.9304 | |
| 189 | A | A | -0.4804 | |
| 190 | A | A | 0.4359 | |
| 191 | L | A | 1.3850 | |
| 192 | S | A | -0.0669 | |
| 193 | G | A | -0.9396 | |
| 194 | N | A | -1.8567 | |
| 195 | G | A | -1.6691 | |
| 196 | S | A | -1.6692 | |
| 197 | Q | A | -2.5408 | |
| 198 | E | A | -3.1538 | |
| 199 | N | A | -2.6417 | |
| 200 | G | A | -1.5528 | |
| 201 | T | A | -1.1208 | |
| 202 | P | A | -1.2329 | |
| 203 | D | A | -1.6935 | |
| 204 | A | A | -0.4641 | |
| 205 | A | A | 0.3159 | |
| 206 | L | A | 1.4097 | |
| 207 | A | A | 0.9196 | |
| 208 | C | A | 0.5939 | |
| 209 | P | A | 0.0407 | |
| 210 | P | A | -0.0687 | |
| 211 | C | A | 0.4661 | |
| 212 | C | A | 0.7147 | |
| 213 | P | A | 0.6961 | |
| 214 | C | A | 1.4282 | |
| 215 | V | A | 2.5386 | |
| 216 | C | A | 1.8565 | |
| 217 | H | A | 0.9968 | |
| 218 | V | A | 1.7747 | |
| 219 | A | A | 0.2752 | |
| 220 | K | A | -1.4866 | |
| 221 | P | A | -0.9758 | |
| 222 | G | A | -0.6536 | |
| 223 | L | A | 0.2670 | |
| 224 | E | A | -1.0100 | |
| 225 | L | A | 0.6238 | |
| 226 | R | A | -0.3923 | |
| 227 | W | A | 1.4760 | |
| 228 | V | A | 2.3248 | |
| 229 | P | A | 1.3836 | |
| 230 | V | A | 1.9585 | |
| 231 | G | A | 0.4056 | |
| 232 | S | A | -0.5365 | |
| 233 | S | A | -1.2621 | |
| 234 | E | A | -2.1965 | |
| 235 | D | A | -1.4279 | |
| 236 | I | A | 1.0651 | |
| 237 | L | A | 1.3153 | |
| 238 | R | A | 0.1828 | |
| 239 | I | A | 1.3016 | |
| 240 | P | A | 0.2189 | |
| 241 | C | A | -0.0033 | |
| 242 | R | A | -1.5161 | |
| 243 | A | A | -0.9591 | |
| 244 | S | A | -0.4027 | |
| 245 | P | A | -0.0230 | |
| 246 | L | A | 0.3769 | |
| 247 | R | A | -1.0534 | |
| 248 | A | A | -0.9834 | |
| 249 | S | A | -1.4650 | |
| 250 | R | A | -2.4573 | |
| 251 | S | A | -1.8202 | |
| 252 | R | A | -1.6635 | |
| 253 | I | A | 0.4237 | |
| 254 | N | A | -0.8395 | |
| 255 | P | A | -0.3384 | |
| 256 | P | A | 0.5849 | |
| 257 | V | A | 2.5243 | |
| 258 | I | A | 2.4833 | |
| 259 | S | A | 0.5671 | |
| 260 | H | A | -0.5912 | |
| 261 | P | A | -0.4109 | |
| 262 | P | A | 0.6266 | |
| 263 | V | A | 1.9046 | |
| 264 | V | A | 1.5367 | |
| 265 | L | A | 1.0704 | |
| 266 | T | A | 0.0113 | |
| 267 | S | A | -0.1731 | |
| 268 | Y | A | 0.1539 | |
| 269 | R | A | -1.3784 | |
| 270 | S | A | -1.2114 | |
| 271 | T | A | -1.4215 | |
| 272 | A | A | -1.7885 | |
| 273 | E | A | -3.1249 | |
| 274 | R | A | -3.1510 | |
| 275 | K | A | -1.9503 | |
| 276 | L | A | 0.7067 | |
| 277 | L | A | 1.7345 | |
| 278 | P | A | 0.5827 | |
| 279 | P | A | 0.4501 | |
| 280 | L | A | 0.6504 | |
| 281 | K | A | -1.4921 | |
| 282 | P | A | -1.3162 | |
| 283 | P | A | -1.5206 | |
| 284 | K | A | -2.4812 | |
| 285 | P | A | -1.4281 | |
| 286 | T | A | -1.2459 | |
| 287 | K | A | -1.7870 | |
| 288 | V | A | -0.5187 | |
| 289 | R | A | -2.2678 | |
| 290 | Q | A | -2.2240 | |
| 291 | D | A | -1.7002 | |
| 292 | I | A | 0.5609 | |
| 293 | S | A | 0.3518 | |
| 294 | T | A | -0.2974 | |
| 295 | S | A | -1.5549 | |
| 296 | E | A | -2.6223 | |
| 297 | E | A | -2.2107 | |
| 298 | L | A | -0.1264 | |
| 299 | P | A | -0.4003 | |
| 300 | Q | A | -1.4397 | |
| 301 | P | A | -1.4050 | |
| 302 | D | A | -1.7536 | |
| 303 | L | A | 0.1254 | |
| 304 | K | A | -0.6160 | |
| 305 | L | A | 0.8564 | |
| 306 | P | A | -0.3202 | |
| 307 | S | A | -1.1939 | |
| 308 | E | A | -2.9438 | |
| 309 | D | A | -2.6315 | |
| 310 | G | A | -0.8215 | |
| 311 | I | A | 0.7544 | |
| 312 | Q | A | -0.5772 | |
| 313 | T | A | -0.3964 | |
| 314 | A | A | -0.6824 | |
| 315 | T | A | -0.8643 | |
| 316 | K | A | -1.6535 | |
| 317 | A | A | -0.6200 | |
| 318 | W | A | -0.1679 | |
| 319 | E | A | -2.1919 | |
| 320 | G | A | -2.3181 | |
| 321 | D | A | -3.5049 | |
| 322 | R | A | -3.5456 | |
| 323 | P | A | -2.5288 | |
| 324 | E | A | -2.7885 | |
| 325 | G | A | -1.4173 | |
| 326 | A | A | -0.4583 | |
| 327 | P | A | -0.0487 | |
| 328 | L | A | 0.8362 | |
| 329 | N | A | -0.6096 | |
| 330 | A | A | -0.2258 | |
| 331 | P | A | -0.1462 | |
| 332 | P | A | 0.8532 | |
| 333 | V | A | 1.7846 | |
| 334 | A | A | 1.0719 | |
| 335 | L | A | 0.7117 | |
| 336 | E | A | -1.7600 | |
| 337 | G | A | -2.4365 | |
| 338 | R | A | -3.9998 | |
| 339 | E | A | -4.3155 | |
| 340 | E | A | -4.2244 | |
| 341 | E | A | -3.6918 | |
| 342 | G | A | -1.7365 | |
| 343 | L | A | -0.5601 | |
| 344 | D | A | -2.0330 | |
| 345 | G | A | -0.9596 | |
| 346 | L | A | 0.0733 | |
| 347 | K | A | -1.6356 | |
| 348 | G | A | -1.2473 | |
| 349 | L | A | -0.9792 | |
| 350 | Q | A | -1.8688 | |
| 351 | W | A | -1.8299 | |
| 352 | E | A | -2.3291 | |
| 353 | L | A | -1.4432 | |
| 354 | P | A | -1.3955 | |
| 355 | L | A | -1.3813 | |
| 356 | Q | A | -2.2775 | |
| 357 | D | A | -2.7010 | |
| 358 | E | A | 0.0000 | |
| 359 | P | A | 0.0000 | |
| 360 | L | A | 0.0000 | |
| 361 | Y | A | 0.0000 | |
| 362 | Q | A | -0.5871 | |
| 363 | T | A | -0.7284 | |
| 364 | Y | A | -0.8273 | |
| 365 | R | A | -1.7019 | |
| 366 | A | A | -0.9744 | |
| 367 | A | A | -0.8231 | |
| 368 | V | A | -0.6845 | |
| 369 | L | A | 0.0000 | |
| 370 | S | A | -0.9232 | |
| 371 | E | A | -1.3230 | |
| 372 | E | A | -0.5290 | |
| 373 | L | A | 0.2706 | |
| 374 | W | A | 0.7569 | |
| 375 | G | A | 0.1117 | |
| 376 | V | A | 0.3827 | |
| 377 | G | A | -1.0563 | |
| 378 | E | A | -2.6530 | |
| 379 | D | A | -2.8847 | |
| 380 | G | A | -2.1354 | |
| 381 | G | A | -1.5065 | |
| 382 | P | A | -0.7456 | |
| 383 | S | A | -0.7408 | |
| 384 | P | A | -0.7403 | |
| 385 | A | A | -0.8735 | |
| 386 | N | A | -1.7576 | |
| 387 | P | A | -1.4397 | |
| 388 | G | A | -1.8109 | |
| 389 | E | A | -2.2779 | |
| 390 | A | A | -0.8386 | |
| 391 | P | A | -0.2455 | |
| 392 | T | A | 0.1953 | |
| 393 | F | A | 1.4131 | |
| 394 | S | A | 0.1545 | |
| 395 | R | A | -0.7410 | |
| 396 | L | A | 0.6565 | |
| 397 | P | A | -0.4715 | |
| 398 | G | A | -0.7782 | |
| 399 | P | A | -1.4758 | |
| 400 | R | A | -2.3813 | |
| 401 | N | A | -1.6654 | |
| 402 | T | A | -1.3661 | |
| 403 | L | A | -1.0051 | |
| 404 | W | A | 0.0000 | |
| 405 | Q | A | -1.7648 | |
| 406 | E | A | -2.2344 | |
| 407 | L | A | 0.0000 | |
| 408 | P | A | -1.8538 | |
| 409 | A | A | -1.7301 | |
| 410 | V | A | 0.0000 | |
| 411 | R | A | -2.8658 | |
| 412 | G | A | -1.4569 | |
| 413 | S | A | -1.2665 | |
| 414 | G | A | -1.3814 | |
| 415 | L | A | -1.0581 | |
| 416 | L | A | -1.3345 | |
| 417 | E | A | -2.0083 | |
| 418 | S | A | -1.0175 | |
| 419 | L | A | -0.7339 | |
| 420 | S | A | -1.0802 | |
| 421 | P | A | -1.4227 | |
| 422 | Q | A | -1.6327 | |
| 423 | E | A | -1.5608 | |
| 424 | R | A | -1.9624 | |
| 425 | R | A | -2.7354 | |
| 426 | M | A | 0.0000 | |
| 427 | Q | A | 0.0000 | |
| 428 | E | A | -1.4676 | |
| 429 | S | A | -1.4295 | |
| 430 | L | A | 0.0000 | |
| 431 | F | A | 0.0000 | |
| 432 | E | A | -1.2696 | |
| 433 | V | A | 0.0000 | |
| 434 | V | A | 0.0000 | |
| 435 | T | A | 0.0000 | |
| 436 | S | A | 0.0000 | |
| 437 | E | A | 0.0000 | |
| 438 | A | A | 0.0000 | |
| 439 | S | A | 0.0000 | |
| 440 | Y | A | 0.0000 | |
| 441 | L | A | 0.0000 | |
| 442 | R | A | -1.3963 | |
| 443 | S | A | 0.0000 | |
| 444 | L | A | 0.0000 | |
| 445 | R | A | -2.3561 | |
| 446 | L | A | 0.0000 | |
| 447 | L | A | 0.0000 | |
| 448 | T | A | 0.0000 | |
| 449 | D | A | -1.7120 | |
| 450 | T | A | 0.0000 | |
| 451 | F | A | 0.0000 | |
| 452 | V | A | 0.0000 | |
| 453 | L | A | 0.2983 | |
| 454 | S | A | -0.9657 | |
| 455 | Q | A | -1.7888 | |
| 456 | A | A | -1.6630 | |
| 457 | L | A | 0.0000 | |
| 458 | R | A | -2.8684 | |
| 459 | D | A | -3.2064 | |
| 460 | T | A | 0.0000 | |
| 461 | L | A | -2.0003 | |
| 462 | T | A | -1.6068 | |
| 463 | P | A | -2.0089 | |
| 464 | R | A | -2.4413 | |
| 465 | D | A | -1.7587 | |
| 466 | H | A | -1.9190 | |
| 467 | H | A | -1.8465 | |
| 468 | T | A | -1.5133 | |
| 469 | L | A | 0.0000 | |
| 470 | F | A | 0.0000 | |
| 471 | S | A | -1.1969 | |
| 472 | N | A | -1.2648 | |
| 473 | V | A | 0.0000 | |
| 474 | Q | A | -1.9197 | |
| 475 | R | A | -2.3335 | |
| 476 | V | A | 0.0000 | |
| 477 | Q | A | -1.7834 | |
| 478 | S | A | -1.6350 | |
| 479 | V | A | 0.0000 | |
| 480 | S | A | 0.0000 | |
| 481 | E | A | -1.9620 | |
| 482 | R | A | -2.3003 | |
| 483 | F | A | 0.0000 | |
| 484 | L | A | 0.0000 | |
| 485 | G | A | -1.2861 | |
| 486 | T | A | -0.9483 | |
| 487 | L | A | 0.0000 | |
| 488 | L | A | -0.8898 | |
| 489 | S | A | -1.1770 | |
| 490 | R | A | -1.4883 | |
| 491 | V | A | 0.0000 | |
| 492 | R | A | -2.3637 | |
| 493 | S | A | -1.1953 | |
| 494 | S | A | -0.8544 | |
| 495 | P | A | -1.0900 | |
| 496 | H | A | -0.6686 | |
| 497 | I | A | 0.0000 | |
| 498 | T | A | -0.4047 | |
| 499 | D | A | -0.6368 | |
| 500 | L | A | 0.0000 | |
| 501 | C | A | 0.0000 | |
| 502 | D | A | -1.3861 | |
| 503 | V | A | 0.0000 | |
| 504 | V | A | 0.0000 | |
| 505 | H | A | -0.6147 | |
| 506 | A | A | 0.0365 | |
| 507 | H | A | 0.1033 | |
| 508 | A | A | 0.0000 | |
| 509 | V | A | 1.2974 | |
| 510 | G | A | 0.8750 | |
| 511 | P | A | 0.1697 | |
| 512 | F | A | 0.0000 | |
| 513 | F | A | 1.2744 | |
| 514 | V | A | -0.0089 | |
| 515 | Y | A | 0.0000 | |
| 516 | V | A | 0.0000 | |
| 517 | D | A | -0.7199 | |
| 518 | Y | A | 0.0000 | |
| 519 | V | A | 0.0000 | |
| 520 | R | A | -1.0833 | |
| 521 | N | A | -0.9612 | |
| 522 | Q | A | -1.0331 | |
| 523 | Q | A | -1.3506 | |
| 524 | Y | A | -0.9185 | |
| 525 | Q | A | 0.0000 | |
| 526 | E | A | -2.4431 | |
| 527 | E | A | -2.0326 | |
| 528 | T | A | 0.0000 | |
| 529 | Y | A | -1.3398 | |
| 530 | S | A | -1.5070 | |
| 531 | R | A | -2.0768 | |
| 532 | L | A | 0.0000 | |
| 533 | M | A | -1.0535 | |
| 534 | D | A | -1.7692 | |
| 535 | T | A | -1.0667 | |
| 536 | N | A | -0.6008 | |
| 537 | V | A | 0.4288 | |
| 538 | R | A | -1.4886 | |
| 539 | F | A | 0.0000 | |
| 540 | S | A | 0.0000 | |
| 541 | A | A | -1.2727 | |
| 542 | E | A | -2.0281 | |
| 543 | L | A | 0.0000 | |
| 544 | R | A | -2.9412 | |
| 545 | R | A | -2.6368 | |
| 546 | L | A | 0.0000 | |
| 547 | Q | A | -2.1475 | |
| 548 | S | A | -1.9880 | |
| 549 | L | A | -1.2710 | |
| 550 | P | A | -1.3532 | |
| 551 | K | A | -1.8351 | |
| 552 | C | A | 0.0000 | |
| 553 | E | A | -2.2947 | |
| 554 | R | A | -2.4938 | |
| 555 | L | A | -1.2429 | |
| 556 | P | A | -0.9980 | |
| 557 | L | A | 0.0000 | |
| 558 | P | A | -0.3940 | |
| 559 | S | A | -0.0420 | |
| 560 | F | A | 0.0000 | |
| 561 | L | A | 0.0000 | |
| 562 | L | A | 0.0353 | |
| 563 | L | A | 0.0000 | |
| 564 | P | A | 0.0000 | |
| 565 | F | A | 0.3007 | |
| 566 | Q | A | 0.0326 | |
| 567 | R | A | 0.0000 | |
| 568 | I | A | 0.0000 | |
| 569 | T | A | 0.0000 | |
| 570 | R | A | -0.3060 | |
| 571 | L | A | 0.0000 | |
| 572 | R | A | -0.6586 | |
| 573 | M | A | -0.6313 | |
| 574 | L | A | 0.0000 | |
| 575 | L | A | 0.0000 | |
| 576 | Q | A | -1.4536 | |
| 577 | N | A | -1.8379 | |
| 578 | I | A | 0.0000 | |
| 579 | L | A | -1.5707 | |
| 580 | S | A | -1.2599 | |
| 581 | Q | A | -1.7321 | |
| 582 | T | A | -2.1156 | |
| 583 | E | A | -3.1899 | |
| 584 | E | A | -3.3091 | |
| 585 | G | A | -2.3246 | |
| 586 | S | A | -2.1752 | |
| 587 | S | A | -1.9720 | |
| 588 | R | A | -2.1962 | |
| 589 | Q | A | -2.8503 | |
| 590 | E | A | -3.4833 | |
| 591 | N | A | -2.4493 | |
| 592 | A | A | 0.0000 | |
| 593 | Q | A | -2.6518 | |
| 594 | K | A | -2.4453 | |
| 595 | A | A | 0.0000 | |
| 596 | L | A | -1.4118 | |
| 597 | G | A | -1.2622 | |
| 598 | A | A | -0.7427 | |
| 599 | V | A | 0.0000 | |
| 600 | S | A | -1.4301 | |
| 601 | K | A | -2.1983 | |
| 602 | I | A | 0.0000 | |
| 603 | I | A | -1.2994 | |
| 604 | E | A | -2.7176 | |
| 605 | R | A | -2.0609 | |
| 606 | C | A | 0.0000 | |
| 607 | S | A | -1.1820 | |
| 608 | A | A | -0.9174 | |
| 609 | E | A | 0.0000 | |
| 610 | V | A | -0.7451 | |
| 611 | G | A | -0.8827 | |
| 612 | R | A | -1.1145 | |
| 613 | M | A | 0.0000 | |
| 614 | K | A | -1.8806 | |
| 615 | Q | A | -1.8472 | |
| 616 | T | A | -0.9828 | |
| 617 | E | A | 0.0000 | |
| 618 | E | A | -2.0983 | |
| 619 | L | A | 0.0000 | |
| 620 | I | A | -0.7003 | |
| 621 | R | A | -1.9563 | |
| 622 | L | A | 0.0000 | |
| 623 | T | A | -1.2507 | |
| 624 | Q | A | -2.2228 | |
| 625 | R | A | -2.6891 | |
| 626 | L | A | 0.0000 | |
| 627 | R | A | -1.7713 | |
| 628 | F | A | -1.0861 | |
| 629 | H | A | -1.9884 | |
| 630 | K | A | -2.3695 | |
| 631 | V | A | -1.7889 | |
| 632 | K | A | -2.1540 | |
| 633 | A | A | -1.0325 | |
| 634 | L | A | -0.0914 | |
| 635 | P | A | 0.0546 | |
| 636 | L | A | 0.0000 | |
| 637 | V | A | 0.4650 | |
| 638 | S | A | 0.4591 | |
| 639 | W | A | 0.7980 | |
| 640 | S | A | -0.3359 | |
| 641 | R | A | -1.1825 | |
| 642 | R | A | -2.4213 | |
| 643 | L | A | -1.9283 | |
| 644 | E | A | -2.2731 | |
| 645 | L | A | -1.4504 | |
| 646 | Q | A | -1.6608 | |
| 647 | G | A | -1.6478 | |
| 648 | E | A | -2.2424 | |
| 649 | L | A | 0.0000 | |
| 650 | T | A | -0.2313 | |
| 651 | E | A | 0.1393 | |
| 652 | L | A | 0.2804 | |
| 653 | G | A | -0.7599 | |
| 654 | C | A | -1.1871 | |
| 655 | R | A | -3.1725 | |
| 656 | R | A | -2.6671 | |
| 657 | G | A | -1.2252 | |
| 658 | G | A | 0.3776 | |
| 659 | V | A | 2.4341 | |
| 660 | L | A | 3.0872 | |
| 661 | F | A | 2.6671 | |
| 662 | T | A | 0.6270 | |
| 663 | S | A | -0.7525 | |
| 664 | R | A | -2.1950 | |
| 665 | P | A | -1.6539 | |
| 666 | R | A | -1.6348 | |
| 667 | F | A | 0.7548 | |
| 668 | T | A | 0.1744 | |
| 669 | P | A | -0.6391 | |
| 670 | L | A | 0.0000 | |
| 671 | C | A | 0.0000 | |
| 672 | L | A | 0.0000 | |
| 673 | L | A | 0.0000 | |
| 674 | L | A | 0.0000 | |
| 675 | F | A | 0.0000 | |
| 676 | S | A | -1.7245 | |
| 677 | D | A | -1.9850 | |
| 678 | L | A | 0.0000 | |
| 679 | L | A | 0.0000 | |
| 680 | L | A | 0.0000 | |
| 681 | I | A | 0.0000 | |
| 682 | T | A | 0.0000 | |
| 683 | Q | A | -1.1489 | |
| 684 | P | A | -2.0097 | |
| 685 | K | A | -2.7246 | |
| 686 | S | A | -1.8186 | |
| 687 | G | A | -2.0611 | |
| 688 | Q | A | -2.7518 | |
| 689 | R | A | -3.3231 | |
| 690 | L | A | 0.0000 | |
| 691 | Q | A | -1.3032 | |
| 692 | V | A | 0.0000 | |
| 693 | L | A | -0.1161 | |
| 694 | D | A | 0.0000 | |
| 695 | Y | A | -0.3026 | |
| 696 | A | A | 0.0000 | |
| 697 | H | A | -1.2742 | |
| 698 | R | A | -1.0866 | |
| 699 | S | A | -1.1773 | |
| 700 | L | A | 0.0000 | |
| 701 | V | A | 0.0000 | |
| 702 | Q | A | -0.6182 | |
| 703 | A | A | 0.0000 | |
| 704 | Q | A | -1.0790 | |
| 705 | Q | A | -1.5860 | |
| 706 | V | A | -0.7540 | |
| 707 | P | A | -1.1636 | |
| 708 | D | A | -1.9536 | |
| 709 | P | A | -1.1734 | |
| 710 | S | A | -1.0008 | |
| 711 | G | A | -0.9524 | |
| 712 | P | A | -0.4798 | |
| 713 | P | A | -0.4445 | |
| 714 | T | A | -0.6076 | |
| 715 | F | A | 0.0000 | |
| 716 | R | A | -1.1540 | |
| 717 | L | A | 0.0000 | |
| 718 | S | A | 0.0000 | |
| 719 | L | A | 0.0000 | |
| 720 | L | A | 0.0000 | |
| 721 | S | A | 0.0000 | |
| 722 | N | A | 0.0000 | |
| 723 | H | A | -1.4258 | |
| 724 | Q | A | -1.9893 | |
| 725 | G | A | -1.4602 | |
| 726 | R | A | -2.4443 | |
| 727 | P | A | -1.5674 | |
| 728 | T | A | 0.0000 | |
| 729 | H | A | -1.2187 | |
| 730 | R | A | -0.6887 | |
| 731 | L | A | -0.0693 | |
| 732 | L | A | 0.0000 | |
| 733 | Q | A | -0.1213 | |
| 734 | A | A | 0.0000 | |
| 735 | A | A | -0.2948 | |
| 736 | S | A | 0.0048 | |
| 737 | L | A | 0.6247 | |
| 738 | S | A | -0.5757 | |
| 739 | D | A | -1.4096 | |
| 740 | M | A | 0.0000 | |
| 741 | Q | A | -1.9305 | |
| 742 | R | A | -2.0157 | |
| 743 | W | A | 0.0000 | |
| 744 | L | A | -1.4148 | |
| 745 | G | A | -1.2623 | |
| 746 | A | A | -0.9658 | |
| 747 | F | A | 0.0000 | |
| 748 | P | A | -0.2470 | |
| 749 | T | A | -0.2197 | |
| 750 | P | A | -0.7275 | |
| 751 | G | A | -0.5037 | |
| 752 | P | A | 0.2852 | |
| 753 | L | A | 1.3240 | |
| 754 | P | A | 0.6443 | |
| 755 | C | A | 0.6209 | |
| 756 | S | A | -0.1457 | |
| 757 | P | A | -0.7045 | |
| 758 | D | A | -1.1983 | |
| 759 | T | A | 0.1762 | |
| 760 | I | A | 1.3384 | |
| 761 | Y | A | 0.7718 | |
| 762 | E | A | -1.5893 | |
| 763 | D | A | -2.0929 | |
| 764 | C | A | -1.4715 | |
| 765 | E | A | -2.1576 | |
| 766 | C | A | -0.7178 | |
| 767 | S | A | -1.2777 | |
| 768 | Q | A | -2.0049 | |
| 769 | E | A | -1.4804 | |
| 770 | L | A | 0.6102 | |
| 771 | C | A | 0.6387 | |
| 772 | S | A | -0.6796 | |
| 773 | E | A | -1.7726 | |
| 774 | P | A | -1.2496 | |
| 775 | S | A | -0.9569 | |
| 776 | T | A | -0.8164 | |
| 777 | P | A | -0.8926 | |
| 778 | S | A | -1.4117 | |
| 779 | K | A | -2.4291 | |
| 780 | T | A | -2.0958 | |
| 781 | E | A | -2.8008 | |
| 782 | G | A | -2.0328 | |
| 783 | Q | A | -1.7759 | |
| 784 | S | A | -0.6305 | |
| 785 | L | A | -0.0013 | |
| 786 | E | A | -1.7108 | |
| 787 | S | A | -1.6059 | |
| 788 | K | A | -2.2862 | |
| 789 | A | A | -1.6024 | |
| 790 | P | A | -1.9371 | |
| 791 | R | A | -3.2973 | |
| 792 | K | A | -2.9552 | |
| 793 | H | A | -2.7931 | |
| 794 | L | A | -1.6887 | |
| 795 | H | A | -2.3641 | |
| 796 | K | A | -2.6959 | |
| 797 | N | A | -2.2032 | |
| 798 | P | A | -1.7388 | |
| 799 | E | A | -2.2783 | |
| 800 | G | A | -1.8595 | |
| 801 | W | A | -1.0147 | |
| 802 | L | A | -1.3963 | |
| 803 | K | A | -1.7899 | |
| 804 | G | A | -0.5714 | |
| 805 | L | A | 1.0744 | |
| 806 | P | A | 0.5198 | |
| 807 | G | A | -0.0853 | |
| 808 | A | A | -0.4542 | |
| 809 | F | A | 0.2187 | |
| 810 | P | A | -0.1957 | |
| 811 | A | A | -0.4961 | |
| 812 | Q | A | -0.0645 | |
| 813 | L | A | 1.5145 | |
| 814 | V | A | 1.2336 | |
| 815 | C | A | 0.3813 | |
| 816 | E | A | -0.9813 | |
| 817 | V | A | -0.6849 | |
| 818 | T | A | -1.2871 | |
| 819 | G | A | -2.0388 | |
| 820 | E | A | -3.0119 | |
| 821 | H | A | -2.7835 | |
| 822 | E | A | -2.9695 | |
| 823 | R | A | -2.6802 | |
| 824 | R | A | -3.0848 | |
| 825 | K | A | -3.5113 | |
| 826 | H | A | -2.3313 | |
| 827 | L | A | -1.9481 | |
| 828 | R | A | -2.7659 | |
| 829 | Q | A | -2.8603 | |
| 830 | H | A | -1.6517 | |
| 831 | Q | A | -1.6594 | |
| 832 | K | A | -2.1332 | |
| 833 | L | A | -0.1369 | |
| 834 | L | A | 0.3825 | |
| 835 | E | A | -0.8117 | |
| 836 | A | A | 0.3017 | |
| 837 | V | A | 1.5458 | |
| 838 | G | A | 0.3741 | |
| 839 | P | A | -0.2625 | |
| 840 | S | A | -0.3218 | |
| 841 | S | A | -0.6997 | |
| 842 | G | A | -0.9959 | |
| 843 | T | A | -1.0011 | |
| 844 | P | A | -1.3545 | |
| 845 | D | A | -2.2113 | |
| 846 | T | A | -1.4297 | |
| 847 | P | A | -1.3722 | |
| 848 | Q | A | -1.6693 | |
| 849 | P | A | -1.0019 |
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 | -0.3542 | 6.8258 | View | CSV | PDB |
| 4.5 | -0.4162 | 6.7426 | View | CSV | PDB |
| 5.0 | -0.4953 | 6.63 | View | CSV | PDB |
| 5.5 | -0.5746 | 6.5071 | View | CSV | PDB |
| 6.0 | -0.6382 | 6.3926 | View | CSV | PDB |
| 6.5 | -0.6766 | 6.3058 | View | CSV | PDB |
| 7.0 | -0.6891 | 6.2566 | View | CSV | PDB |
| 7.5 | -0.6832 | 6.2357 | View | CSV | PDB |
| 8.0 | -0.6674 | 6.2282 | View | CSV | PDB |
| 8.5 | -0.6455 | 6.2258 | View | CSV | PDB |
| 9.0 | -0.6178 | 6.225 | 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