| Chain sequence(s) | MADLEAVLADVSYLMAMEKSKATPAARASKKILLPEPSIRSVMQKYLEDRGEVTFEKIFSQKLGYLLFRDFYLNHLEEAKPLVEFYEEIEKYEKLETEEERVVRSREIFDSYIMKELLACSHPFSKNATEHVQGHLVKKQVPPDLFQPYIEEICQNLRGDVFHKFIESDKFTRFCQWKNVELNIHLTMNDFSVHRIIGRGGFGEVYGCRKADTGKMYAMKCLDKKRIKMKQGETLALNERIMLSLVSTGDCPFIVCMSYAFHTPDKLSFILDLMNGGDLHYHLSQHGVFSEADMRFYAAEIILGLEHMHNRFVVYRDLKPANILLDEHGHVRISDLGLACDFSKKKPHASVGTHGYMAPEVLQKGVAYDSSADWFSLGCMLFKLLRGHSPFRQHKTKDKHEIDRMTLTMAVELPDSFSPELRSLLEGLLQRDVNRRLGCLGRGAQEIKESPFFRSLDWQMVFLQKYPPPLIPPRGEVNAADAFDIGSFDEEDTKGIKLLDSDQELYRNFPLTISERWQQEVAETVFDTINAETDRLEARKKAKNKQLGHEEDYALGKDCIMHGYMSKMGNPFLTQWQRRYFYLFPNRLEWRGEDEAPQSLLTMEEIQSVEETQIKERKCLLLKIRGGKQFVLQCDSDPELVQWKKELRDAYREAQQLVQRVPKMKNKPRSPVVELSKVPLIQRGSANGL 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 (00:23:09)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fe08628785cb6b/tmp/folded.pdb (00:23:09)
[INFO] Main: Simulation completed successfully. (00:38:00)
|
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 | 0.4094 | |
| 2 | A | A | 0.1449 | |
| 3 | D | A | -0.6814 | |
| 4 | L | A | 0.6653 | |
| 5 | E | A | -0.2329 | |
| 6 | A | A | 0.4845 | |
| 7 | V | A | 1.7287 | |
| 8 | L | A | 1.9355 | |
| 9 | A | A | 1.1440 | |
| 10 | D | A | 0.8410 | |
| 11 | V | A | 1.8141 | |
| 12 | S | A | 1.3508 | |
| 13 | Y | A | 0.0000 | |
| 14 | L | A | -0.0644 | |
| 15 | M | A | 0.2828 | |
| 16 | A | A | 0.0000 | |
| 17 | M | A | -1.0428 | |
| 18 | E | A | -2.4183 | |
| 19 | K | A | -2.1601 | |
| 20 | S | A | -1.9033 | |
| 21 | K | A | -2.6098 | |
| 22 | A | A | -1.5791 | |
| 23 | T | A | -0.6483 | |
| 24 | P | A | -1.0398 | |
| 25 | A | A | -0.5752 | |
| 26 | A | A | -0.2663 | |
| 27 | R | A | -1.0756 | |
| 28 | A | A | -1.1981 | |
| 29 | S | A | -1.2529 | |
| 30 | K | A | -1.8790 | |
| 31 | K | A | -1.7903 | |
| 32 | I | A | -0.1348 | |
| 33 | L | A | 0.8925 | |
| 34 | L | A | 0.0000 | |
| 35 | P | A | -0.1604 | |
| 36 | E | A | -0.5041 | |
| 37 | P | A | -0.9379 | |
| 38 | S | A | -0.5628 | |
| 39 | I | A | 0.0000 | |
| 40 | R | A | -0.8989 | |
| 41 | S | A | -0.4707 | |
| 42 | V | A | 0.0000 | |
| 43 | M | A | 0.0000 | |
| 44 | Q | A | -1.0889 | |
| 45 | K | A | -1.7394 | |
| 46 | Y | A | -1.3903 | |
| 47 | L | A | 0.0000 | |
| 48 | E | A | -2.3842 | |
| 49 | D | A | -2.8965 | |
| 50 | R | A | -2.5131 | |
| 51 | G | A | -1.9694 | |
| 52 | E | A | -2.0036 | |
| 53 | V | A | -1.2730 | |
| 54 | T | A | -1.2305 | |
| 55 | F | A | 0.0000 | |
| 56 | E | A | -2.1204 | |
| 57 | K | A | -1.9106 | |
| 58 | I | A | 0.0000 | |
| 59 | F | A | -0.9183 | |
| 60 | S | A | -1.1339 | |
| 61 | Q | A | -1.1396 | |
| 62 | K | A | -0.9493 | |
| 63 | L | A | 0.0000 | |
| 64 | G | A | 0.0000 | |
| 65 | Y | A | -0.4036 | |
| 66 | L | A | -0.3217 | |
| 67 | L | A | 0.0000 | |
| 68 | F | A | 0.0000 | |
| 69 | R | A | -1.0713 | |
| 70 | D | A | -1.2412 | |
| 71 | F | A | 0.0000 | |
| 72 | Y | A | 0.0000 | |
| 73 | L | A | -1.7775 | |
| 74 | N | A | -2.1725 | |
| 75 | H | A | -2.3162 | |
| 76 | L | A | -2.2960 | |
| 77 | E | A | -3.2075 | |
| 78 | E | A | -2.9572 | |
| 79 | A | A | 0.0000 | |
| 80 | K | A | -2.3927 | |
| 81 | P | A | -1.6941 | |
| 82 | L | A | 0.0000 | |
| 83 | V | A | 0.0000 | |
| 84 | E | A | -1.7656 | |
| 85 | F | A | 0.0000 | |
| 86 | Y | A | -1.2881 | |
| 87 | E | A | -1.7324 | |
| 88 | E | A | 0.0000 | |
| 89 | I | A | 0.0000 | |
| 90 | E | A | -3.4739 | |
| 91 | K | A | -3.3635 | |
| 92 | Y | A | 0.0000 | |
| 93 | E | A | -3.5251 | |
| 94 | K | A | -3.2013 | |
| 95 | L | A | -2.4692 | |
| 96 | E | A | -2.1609 | |
| 97 | T | A | -1.9156 | |
| 98 | E | A | -2.3230 | |
| 99 | E | A | -2.6286 | |
| 100 | E | A | -1.8373 | |
| 101 | R | A | 0.0000 | |
| 102 | V | A | -1.4854 | |
| 103 | V | A | -0.5477 | |
| 104 | R | A | -1.6808 | |
| 105 | S | A | 0.0000 | |
| 106 | R | A | -2.2454 | |
| 107 | E | A | -2.2807 | |
| 108 | I | A | 0.0000 | |
| 109 | F | A | -1.8787 | |
| 110 | D | A | -2.8221 | |
| 111 | S | A | -1.8603 | |
| 112 | Y | A | -1.0929 | |
| 113 | I | A | 0.0000 | |
| 114 | M | A | -0.4810 | |
| 115 | K | A | -1.1733 | |
| 116 | E | A | 0.0000 | |
| 117 | L | A | 0.9175 | |
| 118 | L | A | 1.5548 | |
| 119 | A | A | 0.8024 | |
| 120 | C | A | 1.0540 | |
| 121 | S | A | -0.0698 | |
| 122 | H | A | -0.2533 | |
| 123 | P | A | -0.3569 | |
| 124 | F | A | 0.0000 | |
| 125 | S | A | -1.7770 | |
| 126 | K | A | -2.9486 | |
| 127 | N | A | -2.9038 | |
| 128 | A | A | 0.0000 | |
| 129 | T | A | -2.0643 | |
| 130 | E | A | -3.1418 | |
| 131 | H | A | -2.0413 | |
| 132 | V | A | 0.0000 | |
| 133 | Q | A | -1.6245 | |
| 134 | G | A | -1.2901 | |
| 135 | H | A | -1.5565 | |
| 136 | L | A | -1.2088 | |
| 137 | V | A | 0.0570 | |
| 138 | K | A | -2.1133 | |
| 139 | K | A | -2.7378 | |
| 140 | Q | A | -2.1853 | |
| 141 | V | A | 0.0000 | |
| 142 | P | A | -1.3916 | |
| 143 | P | A | -2.3992 | |
| 144 | D | A | -2.4955 | |
| 145 | L | A | 0.0000 | |
| 146 | F | A | 0.0000 | |
| 147 | Q | A | -2.0578 | |
| 148 | P | A | -1.5182 | |
| 149 | Y | A | 0.0000 | |
| 150 | I | A | -1.5710 | |
| 151 | E | A | -2.3936 | |
| 152 | E | A | -1.9341 | |
| 153 | I | A | 0.0000 | |
| 154 | C | A | -1.7808 | |
| 155 | Q | A | -2.5591 | |
| 156 | N | A | -2.1226 | |
| 157 | L | A | 0.0000 | |
| 158 | R | A | -2.7196 | |
| 159 | G | A | -2.4867 | |
| 160 | D | A | -2.8773 | |
| 161 | V | A | 0.0000 | |
| 162 | F | A | 0.0000 | |
| 163 | H | A | -2.7908 | |
| 164 | K | A | -2.6594 | |
| 165 | F | A | 0.0000 | |
| 166 | I | A | -1.8234 | |
| 167 | E | A | -2.7452 | |
| 168 | S | A | -2.3260 | |
| 169 | D | A | -2.3960 | |
| 170 | K | A | -1.6328 | |
| 171 | F | A | 0.0000 | |
| 172 | T | A | -1.3625 | |
| 173 | R | A | -1.1353 | |
| 174 | F | A | 0.0000 | |
| 175 | C | A | 0.0000 | |
| 176 | Q | A | 0.0000 | |
| 177 | W | A | 0.0000 | |
| 178 | K | A | 0.0000 | |
| 179 | N | A | 0.0000 | |
| 180 | V | A | 0.5907 | |
| 181 | E | A | 0.0000 | |
| 182 | L | A | 0.3982 | |
| 183 | N | A | -0.5534 | |
| 184 | I | A | 0.0839 | |
| 185 | H | A | -0.7501 | |
| 186 | L | A | -0.5495 | |
| 187 | T | A | -0.6053 | |
| 188 | M | A | -0.4119 | |
| 189 | N | A | -1.1920 | |
| 190 | D | A | -1.1264 | |
| 191 | F | A | 0.0000 | |
| 192 | S | A | -0.0221 | |
| 193 | V | A | 0.8545 | |
| 194 | H | A | 0.8447 | |
| 195 | R | A | 0.0000 | |
| 196 | I | A | 0.4691 | |
| 197 | I | A | 0.0478 | |
| 198 | G | A | -0.7116 | |
| 199 | R | A | -1.1635 | |
| 200 | G | A | -1.2407 | |
| 201 | G | A | -0.9698 | |
| 202 | F | A | -0.5613 | |
| 203 | G | A | 0.0000 | |
| 204 | E | A | -0.5550 | |
| 205 | V | A | -0.0084 | |
| 206 | Y | A | 0.5946 | |
| 207 | G | A | 0.0000 | |
| 208 | C | A | 0.0000 | |
| 209 | R | A | -0.2600 | |
| 210 | K | A | 0.0000 | |
| 211 | A | A | -1.2746 | |
| 212 | D | A | -1.4357 | |
| 213 | T | A | 0.0000 | |
| 214 | G | A | 0.0000 | |
| 215 | K | A | -1.0567 | |
| 216 | M | A | -0.3632 | |
| 217 | Y | A | 0.0000 | |
| 218 | A | A | 0.0000 | |
| 219 | M | A | 0.0000 | |
| 220 | K | A | -0.2606 | |
| 221 | C | A | 0.0000 | |
| 222 | L | A | 0.0000 | |
| 223 | D | A | -0.9870 | |
| 224 | K | A | 0.0000 | |
| 225 | K | A | -2.0246 | |
| 226 | R | A | 0.0000 | |
| 227 | I | A | 0.0000 | |
| 228 | K | A | -1.6001 | |
| 229 | M | A | -1.2223 | |
| 230 | K | A | -2.0244 | |
| 231 | Q | A | -1.9874 | |
| 232 | G | A | 0.0000 | |
| 233 | E | A | -0.6905 | |
| 234 | T | A | -0.1170 | |
| 235 | L | A | 0.3768 | |
| 236 | A | A | 0.0000 | |
| 237 | L | A | 0.3338 | |
| 238 | N | A | 0.2797 | |
| 239 | E | A | 0.0000 | |
| 240 | R | A | 0.4764 | |
| 241 | I | A | 1.1870 | |
| 242 | M | A | 0.0000 | |
| 243 | L | A | 0.0000 | |
| 244 | S | A | 0.6116 | |
| 245 | L | A | 0.7437 | |
| 246 | V | A | 0.0000 | |
| 247 | S | A | 0.0000 | |
| 248 | T | A | -0.6826 | |
| 249 | G | A | -1.2203 | |
| 250 | D | A | -1.9419 | |
| 251 | C | A | 0.0000 | |
| 252 | P | A | -0.4747 | |
| 253 | F | A | 0.0000 | |
| 254 | I | A | 0.0000 | |
| 255 | V | A | 0.0000 | |
| 256 | C | A | 0.0000 | |
| 257 | M | A | 0.0000 | |
| 258 | S | A | 0.0000 | |
| 259 | Y | A | 0.0000 | |
| 260 | A | A | 0.0000 | |
| 261 | F | A | 0.0000 | |
| 262 | H | A | -1.2122 | |
| 263 | T | A | -0.9309 | |
| 264 | P | A | -1.3825 | |
| 265 | D | A | -2.2545 | |
| 266 | K | A | -1.5250 | |
| 267 | L | A | 0.0000 | |
| 268 | S | A | 0.0000 | |
| 269 | F | A | 0.0000 | |
| 270 | I | A | 0.0000 | |
| 271 | L | A | 0.0000 | |
| 272 | D | A | 0.0000 | |
| 273 | L | A | 0.1272 | |
| 274 | M | A | -0.2327 | |
| 275 | N | A | -1.0410 | |
| 276 | G | A | 0.0000 | |
| 277 | G | A | -0.1936 | |
| 278 | D | A | -0.2421 | |
| 279 | L | A | 0.0000 | |
| 280 | H | A | -0.5166 | |
| 281 | Y | A | 0.0088 | |
| 282 | H | A | 0.0000 | |
| 283 | L | A | 0.0000 | |
| 284 | S | A | -0.7114 | |
| 285 | Q | A | -1.4497 | |
| 286 | H | A | -1.1768 | |
| 287 | G | A | -0.4823 | |
| 288 | V | A | 0.5526 | |
| 289 | F | A | 0.0000 | |
| 290 | S | A | -0.3631 | |
| 291 | E | A | -0.4930 | |
| 292 | A | A | -0.5251 | |
| 293 | D | A | -0.5115 | |
| 294 | M | A | 0.0000 | |
| 295 | R | A | -0.5319 | |
| 296 | F | A | -0.1475 | |
| 297 | Y | A | 0.0000 | |
| 298 | A | A | 0.0000 | |
| 299 | A | A | 0.0000 | |
| 300 | E | A | 0.0000 | |
| 301 | I | A | 0.0000 | |
| 302 | I | A | 0.0000 | |
| 303 | L | A | 0.0000 | |
| 304 | G | A | 0.0000 | |
| 305 | L | A | 0.0000 | |
| 306 | E | A | -0.7787 | |
| 307 | H | A | 0.0000 | |
| 308 | M | A | 0.0000 | |
| 309 | H | A | -0.5625 | |
| 310 | N | A | -1.2260 | |
| 311 | R | A | -0.4732 | |
| 312 | F | A | 0.3772 | |
| 313 | V | A | 0.0000 | |
| 314 | V | A | 0.0000 | |
| 315 | Y | A | 0.0000 | |
| 316 | R | A | -0.2555 | |
| 317 | D | A | -0.5628 | |
| 318 | L | A | 0.0000 | |
| 319 | K | A | -0.5108 | |
| 320 | P | A | 0.0000 | |
| 321 | A | A | -0.3212 | |
| 322 | N | A | 0.0000 | |
| 323 | I | A | 0.0000 | |
| 324 | L | A | -0.1044 | |
| 325 | L | A | 0.0000 | |
| 326 | D | A | -0.7224 | |
| 327 | E | A | -1.5500 | |
| 328 | H | A | -1.1390 | |
| 329 | G | A | 0.0000 | |
| 330 | H | A | 0.0000 | |
| 331 | V | A | 0.0000 | |
| 332 | R | A | -0.2861 | |
| 333 | I | A | 0.0000 | |
| 334 | S | A | 0.0000 | |
| 335 | D | A | -1.4414 | |
| 336 | L | A | 0.0000 | |
| 337 | G | A | -0.2335 | |
| 338 | L | A | 0.0816 | |
| 339 | A | A | 0.0000 | |
| 340 | C | A | -0.0973 | |
| 341 | D | A | -0.6754 | |
| 342 | F | A | -1.3562 | |
| 343 | S | A | -1.3294 | |
| 344 | K | A | -2.7053 | |
| 345 | K | A | -3.3850 | |
| 346 | K | A | -2.6397 | |
| 347 | P | A | -1.7212 | |
| 348 | H | A | -1.8318 | |
| 349 | A | A | -0.8929 | |
| 350 | S | A | -0.6067 | |
| 351 | V | A | 0.1287 | |
| 352 | G | A | -0.1236 | |
| 353 | T | A | -0.4650 | |
| 354 | H | A | -1.4241 | |
| 355 | G | A | 0.0000 | |
| 356 | Y | A | 0.0000 | |
| 357 | M | A | 0.0000 | |
| 358 | A | A | 0.0000 | |
| 359 | P | A | 0.0000 | |
| 360 | E | A | 0.0000 | |
| 361 | V | A | 0.0000 | |
| 362 | L | A | -0.8769 | |
| 363 | Q | A | -1.4353 | |
| 364 | K | A | -2.1977 | |
| 365 | G | A | -1.3996 | |
| 366 | V | A | -0.6509 | |
| 367 | A | A | -1.1814 | |
| 368 | Y | A | 0.0000 | |
| 369 | D | A | -0.8469 | |
| 370 | S | A | -0.2950 | |
| 371 | S | A | 0.0000 | |
| 372 | A | A | 0.0000 | |
| 373 | D | A | 0.0000 | |
| 374 | W | A | 0.0000 | |
| 375 | F | A | 0.0000 | |
| 376 | S | A | 0.0000 | |
| 377 | L | A | 0.0000 | |
| 378 | G | A | 0.0000 | |
| 379 | C | A | 0.0000 | |
| 380 | M | A | 0.0000 | |
| 381 | L | A | 0.0000 | |
| 382 | F | A | 0.0000 | |
| 383 | K | A | -0.7976 | |
| 384 | L | A | 0.0000 | |
| 385 | L | A | 0.0000 | |
| 386 | R | A | -1.3044 | |
| 387 | G | A | -0.8316 | |
| 388 | H | A | -1.5182 | |
| 389 | S | A | 0.0000 | |
| 390 | P | A | -0.9531 | |
| 391 | F | A | 0.0000 | |
| 392 | R | A | -2.8345 | |
| 393 | Q | A | -2.9088 | |
| 394 | H | A | -2.8005 | |
| 395 | K | A | -3.3035 | |
| 396 | T | A | -3.2879 | |
| 397 | K | A | -3.6876 | |
| 398 | D | A | -3.5247 | |
| 399 | K | A | -3.6345 | |
| 400 | H | A | -3.3586 | |
| 401 | E | A | -3.5664 | |
| 402 | I | A | 0.0000 | |
| 403 | D | A | -2.3898 | |
| 404 | R | A | -2.5473 | |
| 405 | M | A | -1.4574 | |
| 406 | T | A | 0.0000 | |
| 407 | L | A | -0.3867 | |
| 408 | T | A | -0.2181 | |
| 409 | M | A | -0.0976 | |
| 410 | A | A | -0.1352 | |
| 411 | V | A | -0.7145 | |
| 412 | E | A | -1.9928 | |
| 413 | L | A | -1.5170 | |
| 414 | P | A | -1.5581 | |
| 415 | D | A | -2.2200 | |
| 416 | S | A | -1.1813 | |
| 417 | F | A | 0.0000 | |
| 418 | S | A | -1.0681 | |
| 419 | P | A | -1.2351 | |
| 420 | E | A | -1.6742 | |
| 421 | L | A | 0.0000 | |
| 422 | R | A | -1.9822 | |
| 423 | S | A | -1.4161 | |
| 424 | L | A | 0.0000 | |
| 425 | L | A | 0.0000 | |
| 426 | E | A | -2.4339 | |
| 427 | G | A | -1.5589 | |
| 428 | L | A | 0.0000 | |
| 429 | L | A | 0.0000 | |
| 430 | Q | A | -2.1699 | |
| 431 | R | A | -2.0179 | |
| 432 | D | A | -2.5679 | |
| 433 | V | A | -1.4059 | |
| 434 | N | A | -2.1651 | |
| 435 | R | A | -2.5975 | |
| 436 | R | A | 0.0000 | |
| 437 | L | A | -0.7388 | |
| 438 | G | A | 0.0000 | |
| 439 | C | A | -0.5743 | |
| 440 | L | A | -0.0478 | |
| 441 | G | A | -0.9222 | |
| 442 | R | A | -1.9310 | |
| 443 | G | A | -1.2933 | |
| 444 | A | A | 0.0000 | |
| 445 | Q | A | -1.5253 | |
| 446 | E | A | 0.0000 | |
| 447 | I | A | 0.0000 | |
| 448 | K | A | -1.2488 | |
| 449 | E | A | -1.4532 | |
| 450 | S | A | 0.0000 | |
| 451 | P | A | -1.3775 | |
| 452 | F | A | 0.0000 | |
| 453 | F | A | 0.0000 | |
| 454 | R | A | -2.3697 | |
| 455 | S | A | -1.2486 | |
| 456 | L | A | -0.9945 | |
| 457 | D | A | -1.3435 | |
| 458 | W | A | -0.4817 | |
| 459 | Q | A | -0.9099 | |
| 460 | M | A | -0.8047 | |
| 461 | V | A | 0.0000 | |
| 462 | F | A | 0.1028 | |
| 463 | L | A | -0.5771 | |
| 464 | Q | A | -0.7260 | |
| 465 | K | A | -1.3749 | |
| 466 | Y | A | -0.4515 | |
| 467 | P | A | -0.3674 | |
| 468 | P | A | 0.0000 | |
| 469 | P | A | 0.1206 | |
| 470 | L | A | 0.4753 | |
| 471 | I | A | 0.7050 | |
| 472 | P | A | 0.0000 | |
| 473 | P | A | -1.6400 | |
| 474 | R | A | -2.8393 | |
| 475 | G | A | -2.4513 | |
| 476 | E | A | -2.5813 | |
| 477 | V | A | -1.4033 | |
| 478 | N | A | -1.3162 | |
| 479 | A | A | -0.7268 | |
| 480 | A | A | -0.7834 | |
| 481 | D | A | -1.6626 | |
| 482 | A | A | -0.5651 | |
| 483 | F | A | -0.0368 | |
| 484 | D | A | -1.4752 | |
| 485 | I | A | -0.7945 | |
| 486 | G | A | -0.6995 | |
| 487 | S | A | -0.8314 | |
| 488 | F | A | -1.7904 | |
| 489 | D | A | -3.8836 | |
| 490 | E | A | -4.4652 | |
| 491 | E | A | -4.7832 | |
| 492 | D | A | -4.2445 | |
| 493 | T | A | 0.0000 | |
| 494 | K | A | -3.9926 | |
| 495 | G | A | -2.1333 | |
| 496 | I | A | -1.4875 | |
| 497 | K | A | -2.1701 | |
| 498 | L | A | 0.0000 | |
| 499 | L | A | -0.8326 | |
| 500 | D | A | -2.1967 | |
| 501 | S | A | -1.4267 | |
| 502 | D | A | -1.7046 | |
| 503 | Q | A | -2.2097 | |
| 504 | E | A | -2.8530 | |
| 505 | L | A | -1.1976 | |
| 506 | Y | A | 0.0000 | |
| 507 | R | A | -2.9796 | |
| 508 | N | A | -2.2275 | |
| 509 | F | A | 0.0000 | |
| 510 | P | A | -0.8578 | |
| 511 | L | A | 0.1332 | |
| 512 | T | A | 0.0659 | |
| 513 | I | A | -0.1220 | |
| 514 | S | A | -0.5930 | |
| 515 | E | A | -1.6815 | |
| 516 | R | A | -1.2966 | |
| 517 | W | A | 0.0000 | |
| 518 | Q | A | 0.0000 | |
| 519 | Q | A | -1.3763 | |
| 520 | E | A | 0.0000 | |
| 521 | V | A | 0.0000 | |
| 522 | A | A | -1.0903 | |
| 523 | E | A | -1.5206 | |
| 524 | T | A | 0.0000 | |
| 525 | V | A | 0.0000 | |
| 526 | F | A | -0.9362 | |
| 527 | D | A | -2.0369 | |
| 528 | T | A | -1.3722 | |
| 529 | I | A | 0.0000 | |
| 530 | N | A | -1.4822 | |
| 531 | A | A | -1.8458 | |
| 532 | E | A | -2.0079 | |
| 533 | T | A | -1.6765 | |
| 534 | D | A | -2.8489 | |
| 535 | R | A | -2.7844 | |
| 536 | L | A | -1.2140 | |
| 537 | E | A | -2.2974 | |
| 538 | A | A | -2.6186 | |
| 539 | R | A | -3.3673 | |
| 540 | K | A | -3.5320 | |
| 541 | K | A | -3.6614 | |
| 542 | A | A | -2.7203 | |
| 543 | K | A | -3.5599 | |
| 544 | N | A | -3.2670 | |
| 545 | K | A | -3.4761 | |
| 546 | Q | A | -3.3169 | |
| 547 | L | A | -2.6023 | |
| 548 | G | A | -2.8836 | |
| 549 | H | A | -2.7313 | |
| 550 | E | A | -2.0872 | |
| 551 | E | A | -2.2970 | |
| 552 | D | A | -2.6595 | |
| 553 | Y | A | -1.6205 | |
| 554 | A | A | 0.0000 | |
| 555 | L | A | -0.4630 | |
| 556 | G | A | -1.4556 | |
| 557 | K | A | -2.3512 | |
| 558 | D | A | -2.1709 | |
| 559 | C | A | -0.7520 | |
| 560 | I | A | 0.0618 | |
| 561 | M | A | 0.0000 | |
| 562 | H | A | 0.0518 | |
| 563 | G | A | 0.0000 | |
| 564 | Y | A | -0.4493 | |
| 565 | M | A | 0.0000 | |
| 566 | S | A | -1.0700 | |
| 567 | K | A | -0.7138 | |
| 568 | M | A | -0.5215 | |
| 569 | G | A | -0.2216 | |
| 570 | N | A | -0.8937 | |
| 571 | P | A | -0.0724 | |
| 572 | F | A | 1.6689 | |
| 573 | L | A | 0.9731 | |
| 574 | T | A | 0.2012 | |
| 575 | Q | A | -0.5561 | |
| 576 | W | A | -0.5567 | |
| 577 | Q | A | -1.1105 | |
| 578 | R | A | -1.8461 | |
| 579 | R | A | -1.2875 | |
| 580 | Y | A | 0.0000 | |
| 581 | F | A | 0.0000 | |
| 582 | Y | A | 0.0000 | |
| 583 | L | A | 0.0000 | |
| 584 | F | A | 0.0000 | |
| 585 | P | A | -1.7412 | |
| 586 | N | A | -1.9560 | |
| 587 | R | A | -1.1482 | |
| 588 | L | A | 0.0000 | |
| 589 | E | A | 0.0000 | |
| 590 | W | A | -0.3658 | |
| 591 | R | A | -1.6167 | |
| 592 | G | A | -2.7317 | |
| 593 | E | A | -3.4623 | |
| 594 | D | A | -3.6319 | |
| 595 | E | A | -3.3481 | |
| 596 | A | A | -1.7221 | |
| 597 | P | A | -1.0825 | |
| 598 | Q | A | -0.7277 | |
| 599 | S | A | -0.2508 | |
| 600 | L | A | 0.6401 | |
| 601 | L | A | 0.0000 | |
| 602 | T | A | -1.1161 | |
| 603 | M | A | 0.0000 | |
| 604 | E | A | -2.7125 | |
| 605 | E | A | -2.9487 | |
| 606 | I | A | 0.0000 | |
| 607 | Q | A | -2.9092 | |
| 608 | S | A | -1.9401 | |
| 609 | V | A | 0.0000 | |
| 610 | E | A | -1.9160 | |
| 611 | E | A | -2.5260 | |
| 612 | T | A | -2.2816 | |
| 613 | Q | A | -3.3490 | |
| 614 | I | A | -2.5415 | |
| 615 | K | A | -3.4400 | |
| 616 | E | A | -4.0127 | |
| 617 | R | A | -4.3369 | |
| 618 | K | A | -3.4802 | |
| 619 | C | A | 0.0000 | |
| 620 | L | A | 0.0000 | |
| 621 | L | A | -1.2541 | |
| 622 | L | A | 0.0000 | |
| 623 | K | A | -2.5977 | |
| 624 | I | A | 0.0000 | |
| 625 | R | A | -3.7606 | |
| 626 | G | A | -2.5681 | |
| 627 | G | A | -2.6292 | |
| 628 | K | A | -3.5631 | |
| 629 | Q | A | -2.7917 | |
| 630 | F | A | -0.9147 | |
| 631 | V | A | 0.0000 | |
| 632 | L | A | 0.0000 | |
| 633 | Q | A | 0.0000 | |
| 634 | C | A | 0.0000 | |
| 635 | D | A | -2.2391 | |
| 636 | S | A | -1.3717 | |
| 637 | D | A | -1.6305 | |
| 638 | P | A | 0.0000 | |
| 639 | E | A | 0.0000 | |
| 640 | L | A | 0.0000 | |
| 641 | V | A | -0.1299 | |
| 642 | Q | A | 0.0000 | |
| 643 | W | A | 0.0000 | |
| 644 | K | A | -1.4670 | |
| 645 | K | A | -1.6562 | |
| 646 | E | A | -1.6847 | |
| 647 | L | A | 0.0000 | |
| 648 | R | A | -3.1843 | |
| 649 | D | A | -3.8221 | |
| 650 | A | A | 0.0000 | |
| 651 | Y | A | -3.5194 | |
| 652 | R | A | -4.1091 | |
| 653 | E | A | -3.5854 | |
| 654 | A | A | 0.0000 | |
| 655 | Q | A | -2.8021 | |
| 656 | Q | A | -2.0867 | |
| 657 | L | A | -0.5315 | |
| 658 | V | A | 0.0601 | |
| 659 | Q | A | -1.3258 | |
| 660 | R | A | -1.3962 | |
| 661 | V | A | 0.6939 | |
| 662 | P | A | -0.6673 | |
| 663 | K | A | -1.8007 | |
| 664 | M | A | -1.0548 | |
| 665 | K | A | -2.7783 | |
| 666 | N | A | -3.1712 | |
| 667 | K | A | -3.1180 | |
| 668 | P | A | -2.5242 | |
| 669 | R | A | -2.1858 | |
| 670 | S | A | -0.6196 | |
| 671 | P | A | 0.1839 | |
| 672 | V | A | 1.8506 | |
| 673 | V | A | 1.7687 | |
| 674 | E | A | -0.0466 | |
| 675 | L | A | 1.1177 | |
| 676 | S | A | -0.1472 | |
| 677 | K | A | -0.6206 | |
| 678 | V | A | 1.6878 | |
| 679 | P | A | 1.1990 | |
| 680 | L | A | 1.9432 | |
| 681 | I | A | 1.8019 | |
| 682 | Q | A | -0.8410 | |
| 683 | R | A | -1.9189 | |
| 684 | G | A | -1.7662 | |
| 685 | S | A | -1.5319 | |
| 686 | A | A | -1.0302 | |
| 687 | N | A | -1.2325 | |
| 688 | G | A | -0.4046 | |
| 689 | L | A | 1.0262 |
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 | -0.8958 | 5.2017 | View | CSV | PDB |
| 4.5 | -0.9795 | 5.2017 | View | CSV | PDB |
| 5.0 | -1.0789 | 5.2017 | View | CSV | PDB |
| 5.5 | -1.1741 | 5.2017 | View | CSV | PDB |
| 6.0 | -1.2456 | 5.2017 | View | CSV | PDB |
| 6.5 | -1.2823 | 5.2017 | View | CSV | PDB |
| 7.0 | -1.2857 | 5.2017 | View | CSV | PDB |
| 7.5 | -1.2664 | 5.2017 | View | CSV | PDB |
| 8.0 | -1.2342 | 5.2017 | View | CSV | PDB |
| 8.5 | -1.1916 | 5.2017 | View | CSV | PDB |
| 9.0 | -1.1372 | 5.2017 | 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