| Chain sequence(s) | MLRQVLHRGLRTCFSRLGHFIASHPVFFASAPVLISILLGASFSRYQVEESVEHLLAPQHSLAKIERNLVNSLFPVNRSKHRLYSDLQTPGRYGRVIVTSYQKANMLDQHHTDLILKLHTAVTKIQVPRPGFNYTFAHICVLNNDKTCIVDDIVHVLEELKNARATNRTNFAITYPITHLKDGRAVYNGHQLGGVTVHSKDRVKSAEAIQLTYYLQSINSLNDMVAERWESSFCDTVKLFQKSNSKVKIYPYTSSSLREDFQKTSRVSERYLVTSLILVVTMAILCCSMQDCVRSKPWLGLLGLVTISLATLTAAGIINLTGGKYNSTFLGVPFVMLGHGLYGTFEMLSSWRKTREDQHVKERTAEVYADSMLSFSLTTAMYLVTFGIGASPFTNIEAARIFCCNSCIAILFNYLYVLSFYGSSLVFTGYIENNYQHSIFCRKVPKPDVLQEKPAWYRFLLTARFSEETAEGEEANTYESHLLVCFLKRYYCDWITNTYVKPFVVLFYLIYISFALMGYLQVSEGSDLSNIVATATQTIEYTTAHQKYFNNYSPVIGFYIYESIEYWNSSVQEDVLEYTKGFVRISWFESYLNYLRKLNVSTDLPKKNFTDMLRNSFLKTPQFSHFQEDIIFSKKYNDEVDVVASRMFLVAKTMETNREELYDLLETLRRLSVTSKVKFIVFNPSFVYMDRYASSLGAPLHNSCISALFLLFFSAFLVADSLINVWITLTVVSVEFGVIGFMTLWKVELDCISVLCLIYGINYTIDNCAPLLSTFVLGKDFTRTKWVKNALEVHGVAILQSYLCYIVGLFPLAAVPSNLTCTLFRCLFLIAFVTFFHCFAILPVILTFLPPSKKKRKEKKNPENREEIECVEMVDIDSTRVVDQITTV 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. (00:00:04)
[INFO] FoldX: Starting FoldX energy minimization (00:00:04)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:30:49)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/54342c121ae58b/tmp/folded.pdb (00:30:49)
[INFO] Main: Simulation completed successfully. (00:50:50)
|
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 | 1.5734 | |
| 2 | L | A | 2.1415 | |
| 3 | R | A | 0.5474 | |
| 4 | Q | A | -0.3521 | |
| 5 | V | A | 0.7459 | |
| 6 | L | A | 0.3606 | |
| 7 | H | A | -0.8644 | |
| 8 | R | A | -1.9287 | |
| 9 | G | A | -0.8838 | |
| 10 | L | A | -0.5781 | |
| 11 | R | A | -1.9406 | |
| 12 | T | A | -1.2329 | |
| 13 | C | A | -0.3330 | |
| 14 | F | A | -0.6346 | |
| 15 | S | A | -1.4312 | |
| 16 | R | A | -1.5821 | |
| 17 | L | A | 0.0533 | |
| 18 | G | A | 0.0000 | |
| 19 | H | A | -0.9245 | |
| 20 | F | A | 0.8309 | |
| 21 | I | A | 0.0000 | |
| 22 | A | A | 0.0000 | |
| 23 | S | A | 0.4932 | |
| 24 | H | A | 0.8657 | |
| 25 | P | A | 1.5632 | |
| 26 | V | A | 2.6251 | |
| 27 | F | A | 2.6485 | |
| 28 | F | A | 1.7509 | |
| 29 | A | A | 1.5595 | |
| 30 | S | A | 1.6938 | |
| 31 | A | A | 1.8818 | |
| 32 | P | A | 0.0000 | |
| 33 | V | A | 2.3869 | |
| 34 | L | A | 3.2990 | |
| 35 | I | A | 2.9678 | |
| 36 | S | A | 0.0000 | |
| 37 | I | A | 3.8521 | |
| 38 | L | A | 3.4061 | |
| 39 | L | A | 2.7097 | |
| 40 | G | A | 2.3402 | |
| 41 | A | A | 1.6806 | |
| 42 | S | A | 0.0000 | |
| 43 | F | A | 1.5954 | |
| 44 | S | A | 0.2817 | |
| 45 | R | A | -0.4211 | |
| 46 | Y | A | 0.5235 | |
| 47 | Q | A | -0.7546 | |
| 48 | V | A | -0.6461 | |
| 49 | E | A | 0.0000 | |
| 50 | E | A | -2.3724 | |
| 51 | S | A | -1.2240 | |
| 52 | V | A | 0.0000 | |
| 53 | E | A | -0.8469 | |
| 54 | H | A | -0.9390 | |
| 55 | L | A | 0.0000 | |
| 56 | L | A | 0.0000 | |
| 57 | A | A | 0.0000 | |
| 58 | P | A | 0.0000 | |
| 59 | Q | A | -0.9960 | |
| 60 | H | A | -0.9876 | |
| 61 | S | A | 0.0000 | |
| 62 | L | A | 0.4949 | |
| 63 | A | A | 0.0000 | |
| 64 | K | A | 0.2625 | |
| 65 | I | A | 1.3788 | |
| 66 | E | A | 0.0000 | |
| 67 | R | A | -0.5097 | |
| 68 | N | A | -0.9090 | |
| 69 | L | A | 0.0191 | |
| 70 | V | A | 0.0000 | |
| 71 | N | A | -1.2601 | |
| 72 | S | A | -0.7526 | |
| 73 | L | A | -0.1021 | |
| 74 | F | A | 0.0000 | |
| 75 | P | A | -1.2297 | |
| 76 | V | A | -1.2841 | |
| 77 | N | A | -1.8491 | |
| 78 | R | A | -2.3136 | |
| 79 | S | A | 0.0000 | |
| 80 | K | A | -2.2877 | |
| 81 | H | A | -1.4292 | |
| 82 | R | A | -0.6290 | |
| 83 | L | A | 0.0000 | |
| 84 | Y | A | 0.0000 | |
| 85 | S | A | 0.0000 | |
| 86 | D | A | -0.4180 | |
| 87 | L | A | 0.0000 | |
| 88 | Q | A | 0.0000 | |
| 89 | T | A | -0.2955 | |
| 90 | P | A | 0.0000 | |
| 91 | G | A | -0.4452 | |
| 92 | R | A | -0.8186 | |
| 93 | Y | A | 0.0000 | |
| 94 | G | A | 0.0000 | |
| 95 | R | A | -0.1154 | |
| 96 | V | A | 0.0000 | |
| 97 | I | A | 0.0000 | |
| 98 | V | A | 0.0000 | |
| 99 | T | A | 0.0000 | |
| 100 | S | A | 0.0000 | |
| 101 | Y | A | -0.3100 | |
| 102 | Q | A | -1.6649 | |
| 103 | K | A | -2.0756 | |
| 104 | A | A | -1.2786 | |
| 105 | N | A | -1.5696 | |
| 106 | M | A | 0.0000 | |
| 107 | L | A | 0.0000 | |
| 108 | D | A | -1.6235 | |
| 109 | Q | A | -2.2445 | |
| 110 | H | A | -1.6216 | |
| 111 | H | A | 0.0000 | |
| 112 | T | A | 0.0000 | |
| 113 | D | A | -1.9037 | |
| 114 | L | A | 0.0000 | |
| 115 | I | A | 0.0000 | |
| 116 | L | A | -1.3664 | |
| 117 | K | A | -1.8316 | |
| 118 | L | A | 0.0000 | |
| 119 | H | A | -0.9211 | |
| 120 | T | A | -1.1453 | |
| 121 | A | A | -1.0639 | |
| 122 | V | A | 0.0000 | |
| 123 | T | A | -1.2014 | |
| 124 | K | A | -2.0212 | |
| 125 | I | A | 0.0000 | |
| 126 | Q | A | -2.0395 | |
| 127 | V | A | 0.0000 | |
| 128 | P | A | -1.2260 | |
| 129 | R | A | -0.8970 | |
| 130 | P | A | -0.6349 | |
| 131 | G | A | -0.4697 | |
| 132 | F | A | -0.1212 | |
| 133 | N | A | -1.3693 | |
| 134 | Y | A | -1.0638 | |
| 135 | T | A | -1.2364 | |
| 136 | F | A | 0.0000 | |
| 137 | A | A | -0.7914 | |
| 138 | H | A | -0.8747 | |
| 139 | I | A | 0.0000 | |
| 140 | C | A | 0.0000 | |
| 141 | V | A | 0.0000 | |
| 142 | L | A | -1.4855 | |
| 143 | N | A | -2.3226 | |
| 144 | N | A | -2.7816 | |
| 145 | D | A | -3.1817 | |
| 146 | K | A | -2.8918 | |
| 147 | T | A | -1.6268 | |
| 148 | C | A | -0.6785 | |
| 149 | I | A | 0.0000 | |
| 150 | V | A | 0.0464 | |
| 151 | D | A | 0.0000 | |
| 152 | D | A | -0.6723 | |
| 153 | I | A | 0.0000 | |
| 154 | V | A | 0.0000 | |
| 155 | H | A | -1.9187 | |
| 156 | V | A | 0.0000 | |
| 157 | L | A | 0.0000 | |
| 158 | E | A | -2.6051 | |
| 159 | E | A | -2.4175 | |
| 160 | L | A | -2.1328 | |
| 161 | K | A | -3.0983 | |
| 162 | N | A | -2.8994 | |
| 163 | A | A | 0.0000 | |
| 164 | R | A | -2.6075 | |
| 165 | A | A | -1.7593 | |
| 166 | T | A | -1.9287 | |
| 167 | N | A | -2.8552 | |
| 168 | R | A | -3.1490 | |
| 169 | T | A | -1.9234 | |
| 170 | N | A | -1.8565 | |
| 171 | F | A | -1.4128 | |
| 172 | A | A | -0.8925 | |
| 173 | I | A | 0.0000 | |
| 174 | T | A | -1.5342 | |
| 175 | Y | A | 0.0000 | |
| 176 | P | A | -0.2985 | |
| 177 | I | A | -0.2137 | |
| 178 | T | A | 0.0000 | |
| 179 | H | A | -1.4341 | |
| 180 | L | A | -1.7316 | |
| 181 | K | A | -2.3705 | |
| 182 | D | A | -1.6967 | |
| 183 | G | A | -1.4624 | |
| 184 | R | A | -1.2830 | |
| 185 | A | A | -0.7123 | |
| 186 | V | A | 0.0000 | |
| 187 | Y | A | 0.0000 | |
| 188 | N | A | 0.0000 | |
| 189 | G | A | 0.0000 | |
| 190 | H | A | 0.0000 | |
| 191 | Q | A | -0.1821 | |
| 192 | L | A | 0.0000 | |
| 193 | G | A | 0.0000 | |
| 194 | G | A | -0.9129 | |
| 195 | V | A | -0.4307 | |
| 196 | T | A | -0.6452 | |
| 197 | V | A | -1.2187 | |
| 198 | H | A | -2.3315 | |
| 199 | S | A | -2.2616 | |
| 200 | K | A | -3.1055 | |
| 201 | D | A | -3.3196 | |
| 202 | R | A | -2.8875 | |
| 203 | V | A | 0.0000 | |
| 204 | K | A | -1.9427 | |
| 205 | S | A | -1.2218 | |
| 206 | A | A | 0.0000 | |
| 207 | E | A | -0.8986 | |
| 208 | A | A | 0.0000 | |
| 209 | I | A | 0.0000 | |
| 210 | Q | A | 0.0000 | |
| 211 | L | A | 0.0000 | |
| 212 | T | A | 0.0000 | |
| 213 | Y | A | 0.0000 | |
| 214 | Y | A | 0.0000 | |
| 215 | L | A | 0.0000 | |
| 216 | Q | A | -0.3900 | |
| 217 | S | A | 0.0056 | |
| 218 | I | A | 1.2075 | |
| 219 | N | A | 0.1602 | |
| 220 | S | A | 0.1647 | |
| 221 | L | A | 0.7805 | |
| 222 | N | A | -0.0463 | |
| 223 | D | A | -0.5290 | |
| 224 | M | A | -0.2973 | |
| 225 | V | A | 0.0000 | |
| 226 | A | A | 0.0000 | |
| 227 | E | A | -1.3663 | |
| 228 | R | A | -1.7589 | |
| 229 | W | A | 0.0000 | |
| 230 | E | A | 0.0000 | |
| 231 | S | A | -1.2358 | |
| 232 | S | A | -1.4481 | |
| 233 | F | A | 0.0000 | |
| 234 | C | A | -0.8906 | |
| 235 | D | A | -1.7536 | |
| 236 | T | A | -0.8560 | |
| 237 | V | A | 0.0000 | |
| 238 | K | A | -1.3938 | |
| 239 | L | A | -0.1478 | |
| 240 | F | A | 0.0000 | |
| 241 | Q | A | -1.7709 | |
| 242 | K | A | -2.0493 | |
| 243 | S | A | -1.2438 | |
| 244 | N | A | -1.5591 | |
| 245 | S | A | -1.6595 | |
| 246 | K | A | -2.0538 | |
| 247 | V | A | 0.0000 | |
| 248 | K | A | -1.0867 | |
| 249 | I | A | 0.0000 | |
| 250 | Y | A | -0.5814 | |
| 251 | P | A | 0.0000 | |
| 252 | Y | A | -0.0875 | |
| 253 | T | A | 0.0000 | |
| 254 | S | A | -0.5449 | |
| 255 | S | A | -1.0450 | |
| 256 | S | A | 0.0000 | |
| 257 | L | A | -0.7527 | |
| 258 | R | A | -1.7403 | |
| 259 | E | A | -2.4220 | |
| 260 | D | A | 0.0000 | |
| 261 | F | A | 0.0000 | |
| 262 | Q | A | -1.6945 | |
| 263 | K | A | -1.8791 | |
| 264 | T | A | 0.0000 | |
| 265 | S | A | -1.6556 | |
| 266 | R | A | -2.8841 | |
| 267 | V | A | -1.7703 | |
| 268 | S | A | 0.0000 | |
| 269 | E | A | -2.6089 | |
| 270 | R | A | -2.0103 | |
| 271 | Y | A | 0.1447 | |
| 272 | L | A | 0.9269 | |
| 273 | V | A | 1.8897 | |
| 274 | T | A | 1.7371 | |
| 275 | S | A | 0.0000 | |
| 276 | L | A | 3.2442 | |
| 277 | I | A | 3.5282 | |
| 278 | L | A | 2.6129 | |
| 279 | V | A | 0.0000 | |
| 280 | V | A | 2.2186 | |
| 281 | T | A | 1.7063 | |
| 282 | M | A | 1.6657 | |
| 283 | A | A | 0.0000 | |
| 284 | I | A | 1.6254 | |
| 285 | L | A | 1.9263 | |
| 286 | C | A | 0.0000 | |
| 287 | C | A | 0.0000 | |
| 288 | S | A | 0.7506 | |
| 289 | M | A | 0.0636 | |
| 290 | Q | A | -0.8160 | |
| 291 | D | A | 0.0000 | |
| 292 | C | A | 0.0000 | |
| 293 | V | A | 0.0000 | |
| 294 | R | A | 0.0000 | |
| 295 | S | A | 0.0000 | |
| 296 | K | A | 0.0000 | |
| 297 | P | A | 0.0000 | |
| 298 | W | A | 1.2464 | |
| 299 | L | A | 0.0000 | |
| 300 | G | A | 0.0000 | |
| 301 | L | A | 1.4266 | |
| 302 | L | A | 1.1396 | |
| 303 | G | A | 0.0000 | |
| 304 | L | A | 0.0000 | |
| 305 | V | A | 1.1025 | |
| 306 | T | A | 0.0000 | |
| 307 | I | A | 0.0000 | |
| 308 | S | A | 0.3399 | |
| 309 | L | A | 1.1674 | |
| 310 | A | A | 0.0000 | |
| 311 | T | A | 0.4154 | |
| 312 | L | A | 1.1919 | |
| 313 | T | A | 0.0000 | |
| 314 | A | A | 0.0000 | |
| 315 | A | A | 0.8795 | |
| 316 | G | A | 0.0000 | |
| 317 | I | A | 1.1344 | |
| 318 | I | A | 0.6700 | |
| 319 | N | A | 0.0000 | |
| 320 | L | A | 0.9978 | |
| 321 | T | A | 0.0489 | |
| 322 | G | A | -0.5096 | |
| 323 | G | A | -0.4686 | |
| 324 | K | A | -1.2335 | |
| 325 | Y | A | -0.2544 | |
| 326 | N | A | 0.0000 | |
| 327 | S | A | 0.0000 | |
| 328 | T | A | 0.0000 | |
| 329 | F | A | 0.3363 | |
| 330 | L | A | 0.0457 | |
| 331 | G | A | 0.0000 | |
| 332 | V | A | 0.0000 | |
| 333 | P | A | -0.0598 | |
| 334 | F | A | 0.0000 | |
| 335 | V | A | 0.0000 | |
| 336 | M | A | 0.0000 | |
| 337 | L | A | 0.0000 | |
| 338 | G | A | 0.0000 | |
| 339 | H | A | 0.0000 | |
| 340 | G | A | 0.0000 | |
| 341 | L | A | 0.0000 | |
| 342 | Y | A | 0.0000 | |
| 343 | G | A | 0.0000 | |
| 344 | T | A | 0.0000 | |
| 345 | F | A | 0.0000 | |
| 346 | E | A | 0.0000 | |
| 347 | M | A | 0.0000 | |
| 348 | L | A | 0.0000 | |
| 349 | S | A | 0.0000 | |
| 350 | S | A | 0.0000 | |
| 351 | W | A | 0.0000 | |
| 352 | R | A | -1.1030 | |
| 353 | K | A | -1.5300 | |
| 354 | T | A | -2.2968 | |
| 355 | R | A | -3.6811 | |
| 356 | E | A | -3.4434 | |
| 357 | D | A | -3.3645 | |
| 358 | Q | A | -2.8520 | |
| 359 | H | A | -2.3504 | |
| 360 | V | A | 0.0000 | |
| 361 | K | A | -1.5656 | |
| 362 | E | A | -2.6696 | |
| 363 | R | A | 0.0000 | |
| 364 | T | A | 0.0000 | |
| 365 | A | A | -1.7227 | |
| 366 | E | A | -2.6751 | |
| 367 | V | A | 0.0000 | |
| 368 | Y | A | 0.0000 | |
| 369 | A | A | 0.0000 | |
| 370 | D | A | -1.6630 | |
| 371 | S | A | 0.0000 | |
| 372 | M | A | 0.0000 | |
| 373 | L | A | 0.0000 | |
| 374 | S | A | -0.0147 | |
| 375 | F | A | 0.0000 | |
| 376 | S | A | 0.4308 | |
| 377 | L | A | 0.7011 | |
| 378 | T | A | 0.0000 | |
| 379 | T | A | 0.0000 | |
| 380 | A | A | 0.8188 | |
| 381 | M | A | 0.6975 | |
| 382 | Y | A | 0.0000 | |
| 383 | L | A | 1.1150 | |
| 384 | V | A | 1.1192 | |
| 385 | T | A | 0.0000 | |
| 386 | F | A | 0.0000 | |
| 387 | G | A | 0.4776 | |
| 388 | I | A | 0.8764 | |
| 389 | G | A | 0.0000 | |
| 390 | A | A | 0.2962 | |
| 391 | S | A | 0.4244 | |
| 392 | P | A | 0.5425 | |
| 393 | F | A | 1.6586 | |
| 394 | T | A | 0.0000 | |
| 395 | N | A | -0.2168 | |
| 396 | I | A | 0.0000 | |
| 397 | E | A | 0.0000 | |
| 398 | A | A | 0.0000 | |
| 399 | A | A | 0.0000 | |
| 400 | R | A | -0.2838 | |
| 401 | I | A | 0.0124 | |
| 402 | F | A | 0.0000 | |
| 403 | C | A | 0.0000 | |
| 404 | C | A | 0.3773 | |
| 405 | N | A | 0.0000 | |
| 406 | S | A | 0.0000 | |
| 407 | C | A | 0.8745 | |
| 408 | I | A | 0.9068 | |
| 409 | A | A | 0.0000 | |
| 410 | I | A | 0.0000 | |
| 411 | L | A | 1.3187 | |
| 412 | F | A | 1.1161 | |
| 413 | N | A | 0.0000 | |
| 414 | Y | A | 0.8874 | |
| 415 | L | A | 1.1035 | |
| 416 | Y | A | 0.0000 | |
| 417 | V | A | 0.0000 | |
| 418 | L | A | 0.6166 | |
| 419 | S | A | 0.7747 | |
| 420 | F | A | 0.0000 | |
| 421 | Y | A | 0.0000 | |
| 422 | G | A | 0.0000 | |
| 423 | S | A | 0.0000 | |
| 424 | S | A | 0.0000 | |
| 425 | L | A | 0.0000 | |
| 426 | V | A | 0.0000 | |
| 427 | F | A | 1.0478 | |
| 428 | T | A | 0.0000 | |
| 429 | G | A | 0.0000 | |
| 430 | Y | A | -0.0950 | |
| 431 | I | A | -0.2518 | |
| 432 | E | A | -0.9177 | |
| 433 | N | A | -1.9974 | |
| 434 | N | A | -1.7217 | |
| 435 | Y | A | -1.3821 | |
| 436 | Q | A | -1.4032 | |
| 437 | H | A | 0.0000 | |
| 438 | S | A | 0.0000 | |
| 439 | I | A | 1.3663 | |
| 440 | F | A | 0.9723 | |
| 441 | C | A | -0.0605 | |
| 442 | R | A | -2.0220 | |
| 443 | K | A | -2.6924 | |
| 444 | V | A | 0.0000 | |
| 445 | P | A | -1.6029 | |
| 446 | K | A | -2.1643 | |
| 447 | P | A | -2.0995 | |
| 448 | D | A | -2.5974 | |
| 449 | V | A | -1.2766 | |
| 450 | L | A | -1.6003 | |
| 451 | Q | A | -2.7452 | |
| 452 | E | A | -2.7292 | |
| 453 | K | A | -1.5116 | |
| 454 | P | A | -0.4189 | |
| 455 | A | A | 0.5843 | |
| 456 | W | A | 1.9791 | |
| 457 | Y | A | 1.2224 | |
| 458 | R | A | 0.5407 | |
| 459 | F | A | 2.2798 | |
| 460 | L | A | 1.5729 | |
| 461 | L | A | 0.0000 | |
| 462 | T | A | 0.1286 | |
| 463 | A | A | -0.7838 | |
| 464 | R | A | -2.0501 | |
| 465 | F | A | -1.5972 | |
| 466 | S | A | -2.1306 | |
| 467 | E | A | -3.0934 | |
| 468 | E | A | -3.5018 | |
| 469 | T | A | -3.2381 | |
| 470 | A | A | -2.6327 | |
| 471 | E | A | -3.3279 | |
| 472 | G | A | -2.9061 | |
| 473 | E | A | -3.7183 | |
| 474 | E | A | -3.4396 | |
| 475 | A | A | -2.3197 | |
| 476 | N | A | -2.6672 | |
| 477 | T | A | -1.8562 | |
| 478 | Y | A | 0.0000 | |
| 479 | E | A | -1.0507 | |
| 480 | S | A | -0.4508 | |
| 481 | H | A | 0.0000 | |
| 482 | L | A | 1.6804 | |
| 483 | L | A | 0.8886 | |
| 484 | V | A | 0.0000 | |
| 485 | C | A | 0.4461 | |
| 486 | F | A | 1.0325 | |
| 487 | L | A | 0.0000 | |
| 488 | K | A | -1.5868 | |
| 489 | R | A | -1.6545 | |
| 490 | Y | A | 0.1907 | |
| 491 | Y | A | -0.1654 | |
| 492 | C | A | 0.0000 | |
| 493 | D | A | -1.9947 | |
| 494 | W | A | -0.2624 | |
| 495 | I | A | 0.0000 | |
| 496 | T | A | 0.0000 | |
| 497 | N | A | -0.4311 | |
| 498 | T | A | 0.3547 | |
| 499 | Y | A | 1.5041 | |
| 500 | V | A | 1.2942 | |
| 501 | K | A | 1.4584 | |
| 502 | P | A | 1.6485 | |
| 503 | F | A | 3.1525 | |
| 504 | V | A | 0.0000 | |
| 505 | V | A | 2.9659 | |
| 506 | L | A | 3.8690 | |
| 507 | F | A | 3.3431 | |
| 508 | Y | A | 3.3338 | |
| 509 | L | A | 4.1419 | |
| 510 | I | A | 4.2358 | |
| 511 | Y | A | 0.0000 | |
| 512 | I | A | 2.9589 | |
| 513 | S | A | 2.7753 | |
| 514 | F | A | 3.4237 | |
| 515 | A | A | 0.0000 | |
| 516 | L | A | 2.6585 | |
| 517 | M | A | 2.1389 | |
| 518 | G | A | 0.0000 | |
| 519 | Y | A | 2.0736 | |
| 520 | L | A | 1.8087 | |
| 521 | Q | A | 0.1145 | |
| 522 | V | A | 0.2671 | |
| 523 | S | A | -0.7171 | |
| 524 | E | A | -1.5485 | |
| 525 | G | A | 0.0000 | |
| 526 | S | A | 0.0000 | |
| 527 | D | A | -1.3473 | |
| 528 | L | A | -0.3669 | |
| 529 | S | A | -0.5710 | |
| 530 | N | A | -0.6825 | |
| 531 | I | A | 0.0000 | |
| 532 | V | A | 0.0000 | |
| 533 | A | A | 0.0000 | |
| 534 | T | A | -0.3478 | |
| 535 | A | A | -0.3029 | |
| 536 | T | A | 0.0000 | |
| 537 | Q | A | -0.7764 | |
| 538 | T | A | 0.0000 | |
| 539 | I | A | -0.5623 | |
| 540 | E | A | -1.6114 | |
| 541 | Y | A | -1.0184 | |
| 542 | T | A | -1.0693 | |
| 543 | T | A | -1.3777 | |
| 544 | A | A | 0.0000 | |
| 545 | H | A | -1.4170 | |
| 546 | Q | A | -2.2828 | |
| 547 | K | A | -2.4580 | |
| 548 | Y | A | 0.0000 | |
| 549 | F | A | 0.0000 | |
| 550 | N | A | -2.3181 | |
| 551 | N | A | -2.2983 | |
| 552 | Y | A | 0.0000 | |
| 553 | S | A | 0.0000 | |
| 554 | P | A | -0.5097 | |
| 555 | V | A | 0.0000 | |
| 556 | I | A | 0.0000 | |
| 557 | G | A | 0.0000 | |
| 558 | F | A | 0.0000 | |
| 559 | Y | A | 0.0000 | |
| 560 | I | A | 0.0000 | |
| 561 | Y | A | 0.4508 | |
| 562 | E | A | -0.3930 | |
| 563 | S | A | -0.3864 | |
| 564 | I | A | 0.0000 | |
| 565 | E | A | -1.6566 | |
| 566 | Y | A | 0.0000 | |
| 567 | W | A | -1.5766 | |
| 568 | N | A | -1.7783 | |
| 569 | S | A | -1.6439 | |
| 570 | S | A | -1.5291 | |
| 571 | V | A | 0.0000 | |
| 572 | Q | A | 0.0000 | |
| 573 | E | A | -2.6144 | |
| 574 | D | A | -2.4487 | |
| 575 | V | A | 0.0000 | |
| 576 | L | A | -1.8793 | |
| 577 | E | A | -2.9378 | |
| 578 | Y | A | -1.4981 | |
| 579 | T | A | 0.0000 | |
| 580 | K | A | -2.4362 | |
| 581 | G | A | -1.6379 | |
| 582 | F | A | -0.8751 | |
| 583 | V | A | -0.4785 | |
| 584 | R | A | -0.5528 | |
| 585 | I | A | 0.0000 | |
| 586 | S | A | 0.0000 | |
| 587 | W | A | 0.0000 | |
| 588 | F | A | 0.0000 | |
| 589 | E | A | -0.6001 | |
| 590 | S | A | -0.6042 | |
| 591 | Y | A | 0.0000 | |
| 592 | L | A | 0.0000 | |
| 593 | N | A | -1.6652 | |
| 594 | Y | A | -1.2225 | |
| 595 | L | A | 0.0000 | |
| 596 | R | A | -2.8565 | |
| 597 | K | A | -2.5286 | |
| 598 | L | A | -0.9671 | |
| 599 | N | A | -1.8804 | |
| 600 | V | A | -0.9902 | |
| 601 | S | A | -1.0591 | |
| 602 | T | A | -1.4368 | |
| 603 | D | A | -2.0419 | |
| 604 | L | A | -1.4263 | |
| 605 | P | A | -1.5666 | |
| 606 | K | A | -2.4456 | |
| 607 | K | A | -3.1186 | |
| 608 | N | A | -2.9831 | |
| 609 | F | A | 0.0000 | |
| 610 | T | A | 0.0000 | |
| 611 | D | A | -3.3260 | |
| 612 | M | A | -2.0713 | |
| 613 | L | A | 0.0000 | |
| 614 | R | A | -2.3694 | |
| 615 | N | A | -2.6001 | |
| 616 | S | A | -1.6762 | |
| 617 | F | A | 0.0000 | |
| 618 | L | A | 0.0000 | |
| 619 | K | A | -2.4127 | |
| 620 | T | A | -1.2936 | |
| 621 | P | A | -1.0207 | |
| 622 | Q | A | -1.2442 | |
| 623 | F | A | -0.7002 | |
| 624 | S | A | -1.1126 | |
| 625 | H | A | -0.9437 | |
| 626 | F | A | 0.0000 | |
| 627 | Q | A | -1.0816 | |
| 628 | E | A | -0.9681 | |
| 629 | D | A | 0.0000 | |
| 630 | I | A | 0.0000 | |
| 631 | I | A | 0.7110 | |
| 632 | F | A | 0.0340 | |
| 633 | S | A | -1.0837 | |
| 634 | K | A | -2.7856 | |
| 635 | K | A | -2.4864 | |
| 636 | Y | A | -0.9190 | |
| 637 | N | A | -2.4329 | |
| 638 | D | A | -3.2759 | |
| 639 | E | A | -3.4196 | |
| 640 | V | A | -2.2987 | |
| 641 | D | A | -1.2707 | |
| 642 | V | A | 0.0000 | |
| 643 | V | A | 0.6402 | |
| 644 | A | A | 0.0000 | |
| 645 | S | A | 0.0000 | |
| 646 | R | A | 0.0000 | |
| 647 | M | A | 0.0000 | |
| 648 | F | A | 0.0000 | |
| 649 | L | A | 0.0000 | |
| 650 | V | A | 0.0000 | |
| 651 | A | A | -1.0406 | |
| 652 | K | A | -2.0444 | |
| 653 | T | A | -1.7945 | |
| 654 | M | A | -0.9159 | |
| 655 | E | A | -2.6272 | |
| 656 | T | A | -2.7063 | |
| 657 | N | A | -3.0321 | |
| 658 | R | A | -3.0382 | |
| 659 | E | A | -3.7013 | |
| 660 | E | A | -3.7635 | |
| 661 | L | A | 0.0000 | |
| 662 | Y | A | -2.2180 | |
| 663 | D | A | -2.9976 | |
| 664 | L | A | -1.7356 | |
| 665 | L | A | 0.0000 | |
| 666 | E | A | -1.8080 | |
| 667 | T | A | -1.2551 | |
| 668 | L | A | 0.0000 | |
| 669 | R | A | 0.0000 | |
| 670 | R | A | -1.2921 | |
| 671 | L | A | -0.4305 | |
| 672 | S | A | -0.2360 | |
| 673 | V | A | 0.7339 | |
| 674 | T | A | -0.1592 | |
| 675 | S | A | -0.9272 | |
| 676 | K | A | -1.8652 | |
| 677 | V | A | 0.0000 | |
| 678 | K | A | -1.2872 | |
| 679 | F | A | 0.0000 | |
| 680 | I | A | 0.3058 | |
| 681 | V | A | 0.0000 | |
| 682 | F | A | 0.0000 | |
| 683 | N | A | 0.0000 | |
| 684 | P | A | -0.2666 | |
| 685 | S | A | -0.1264 | |
| 686 | F | A | 0.0000 | |
| 687 | V | A | 0.0000 | |
| 688 | Y | A | -0.2782 | |
| 689 | M | A | 0.0000 | |
| 690 | D | A | 0.0000 | |
| 691 | R | A | -1.5270 | |
| 692 | Y | A | 0.0000 | |
| 693 | A | A | -0.7613 | |
| 694 | S | A | -0.8042 | |
| 695 | S | A | 0.0000 | |
| 696 | L | A | 0.0000 | |
| 697 | G | A | -0.5232 | |
| 698 | A | A | -0.2669 | |
| 699 | P | A | 0.0000 | |
| 700 | L | A | 0.0000 | |
| 701 | H | A | -0.6913 | |
| 702 | N | A | 0.1264 | |
| 703 | S | A | 0.0000 | |
| 704 | C | A | 1.1753 | |
| 705 | I | A | 2.2894 | |
| 706 | S | A | 1.9509 | |
| 707 | A | A | 0.0000 | |
| 708 | L | A | 2.8538 | |
| 709 | F | A | 3.7482 | |
| 710 | L | A | 2.9485 | |
| 711 | L | A | 0.0000 | |
| 712 | F | A | 4.3578 | |
| 713 | F | A | 4.4112 | |
| 714 | S | A | 2.9784 | |
| 715 | A | A | 0.0000 | |
| 716 | F | A | 3.5115 | |
| 717 | L | A | 2.9566 | |
| 718 | V | A | 1.4319 | |
| 719 | A | A | 0.7667 | |
| 720 | D | A | -0.0119 | |
| 721 | S | A | 1.0323 | |
| 722 | L | A | 0.6291 | |
| 723 | I | A | 0.0000 | |
| 724 | N | A | 0.0000 | |
| 725 | V | A | 2.0258 | |
| 726 | W | A | 1.5470 | |
| 727 | I | A | 0.0000 | |
| 728 | T | A | 1.9002 | |
| 729 | L | A | 2.1339 | |
| 730 | T | A | 0.0000 | |
| 731 | V | A | 0.0000 | |
| 732 | V | A | 2.2271 | |
| 733 | S | A | 1.3480 | |
| 734 | V | A | 0.0000 | |
| 735 | E | A | 0.6720 | |
| 736 | F | A | 1.2598 | |
| 737 | G | A | 0.0000 | |
| 738 | V | A | 0.0000 | |
| 739 | I | A | 0.0000 | |
| 740 | G | A | 0.0000 | |
| 741 | F | A | 0.9715 | |
| 742 | M | A | 0.0000 | |
| 743 | T | A | -0.1677 | |
| 744 | L | A | 0.3743 | |
| 745 | W | A | -0.1750 | |
| 746 | K | A | -1.4211 | |
| 747 | V | A | 0.0000 | |
| 748 | E | A | -1.3757 | |
| 749 | L | A | -0.5644 | |
| 750 | D | A | 0.0000 | |
| 751 | C | A | 0.0000 | |
| 752 | I | A | 0.0000 | |
| 753 | S | A | 0.0000 | |
| 754 | V | A | 0.0000 | |
| 755 | L | A | 0.0000 | |
| 756 | C | A | 0.0000 | |
| 757 | L | A | 0.0000 | |
| 758 | I | A | 0.0000 | |
| 759 | Y | A | 0.0000 | |
| 760 | G | A | 0.0000 | |
| 761 | I | A | 0.0000 | |
| 762 | N | A | 0.0000 | |
| 763 | Y | A | 0.0000 | |
| 764 | T | A | 0.0000 | |
| 765 | I | A | 0.0000 | |
| 766 | D | A | 0.0000 | |
| 767 | N | A | 0.0000 | |
| 768 | C | A | 0.0000 | |
| 769 | A | A | 0.0808 | |
| 770 | P | A | 0.0000 | |
| 771 | L | A | 0.0000 | |
| 772 | L | A | 0.0000 | |
| 773 | S | A | 0.2765 | |
| 774 | T | A | 0.4785 | |
| 775 | F | A | 0.0000 | |
| 776 | V | A | 0.4505 | |
| 777 | L | A | 0.9022 | |
| 778 | G | A | 0.0000 | |
| 779 | K | A | -2.4247 | |
| 780 | D | A | -2.9478 | |
| 781 | F | A | 0.1483 | |
| 782 | T | A | -0.1203 | |
| 783 | R | A | -0.2039 | |
| 784 | T | A | -0.3442 | |
| 785 | K | A | -0.7166 | |
| 786 | W | A | -0.4733 | |
| 787 | V | A | 0.0000 | |
| 788 | K | A | -1.4893 | |
| 789 | N | A | -0.9875 | |
| 790 | A | A | 0.0000 | |
| 791 | L | A | 0.0000 | |
| 792 | E | A | -0.9713 | |
| 793 | V | A | -0.2552 | |
| 794 | H | A | -0.0967 | |
| 795 | G | A | 0.0000 | |
| 796 | V | A | 0.0000 | |
| 797 | A | A | 0.0000 | |
| 798 | I | A | 0.0000 | |
| 799 | L | A | 0.3773 | |
| 800 | Q | A | 0.0000 | |
| 801 | S | A | 0.0000 | |
| 802 | Y | A | 0.5700 | |
| 803 | L | A | 0.6315 | |
| 804 | C | A | 0.0000 | |
| 805 | Y | A | 0.0000 | |
| 806 | I | A | 0.0000 | |
| 807 | V | A | 1.4584 | |
| 808 | G | A | 0.0000 | |
| 809 | L | A | 0.0000 | |
| 810 | F | A | 1.7186 | |
| 811 | P | A | 0.0000 | |
| 812 | L | A | 0.0000 | |
| 813 | A | A | 0.5397 | |
| 814 | A | A | 0.4189 | |
| 815 | V | A | 0.0000 | |
| 816 | P | A | -0.0922 | |
| 817 | S | A | 0.0000 | |
| 818 | N | A | -0.3661 | |
| 819 | L | A | 0.0000 | |
| 820 | T | A | 0.0000 | |
| 821 | C | A | -0.0737 | |
| 822 | T | A | -0.3607 | |
| 823 | L | A | 0.0000 | |
| 824 | F | A | 0.3374 | |
| 825 | R | A | -0.1980 | |
| 826 | C | A | 0.0000 | |
| 827 | L | A | 0.0000 | |
| 828 | F | A | 0.4391 | |
| 829 | L | A | 0.0000 | |
| 830 | I | A | 0.0000 | |
| 831 | A | A | 0.0000 | |
| 832 | F | A | 0.9134 | |
| 833 | V | A | 0.0000 | |
| 834 | T | A | 0.0000 | |
| 835 | F | A | 0.9605 | |
| 836 | F | A | 1.1737 | |
| 837 | H | A | 0.0000 | |
| 838 | C | A | 0.0000 | |
| 839 | F | A | 0.0000 | |
| 840 | A | A | 0.5912 | |
| 841 | I | A | 0.0000 | |
| 842 | L | A | 0.0000 | |
| 843 | P | A | 0.0000 | |
| 844 | V | A | 0.0000 | |
| 845 | I | A | 1.2452 | |
| 846 | L | A | 0.0000 | |
| 847 | T | A | 0.9238 | |
| 848 | F | A | 2.0784 | |
| 849 | L | A | 1.0983 | |
| 850 | P | A | -0.0919 | |
| 851 | P | A | -1.1934 | |
| 852 | S | A | -2.2780 | |
| 853 | K | A | -3.8514 | |
| 854 | K | A | -4.8698 | |
| 855 | K | A | -5.1813 | |
| 856 | R | A | -5.2854 | |
| 857 | K | A | -5.0172 | |
| 858 | E | A | -5.0721 | |
| 859 | K | A | -4.5659 | |
| 860 | K | A | -4.8052 | |
| 861 | N | A | -3.9881 | |
| 862 | P | A | -3.2350 | |
| 863 | E | A | -3.9718 | |
| 864 | N | A | -4.4648 | |
| 865 | R | A | -4.4779 | |
| 866 | E | A | -3.9136 | |
| 867 | E | A | -2.7900 | |
| 868 | I | A | -0.0559 | |
| 869 | E | A | -0.9406 | |
| 870 | C | A | 0.6024 | |
| 871 | V | A | 1.5472 | |
| 872 | E | A | -0.1638 | |
| 873 | M | A | 1.4968 | |
| 874 | V | A | 1.4672 | |
| 875 | D | A | -0.4673 | |
| 876 | I | A | 0.8962 | |
| 877 | D | A | -1.3976 | |
| 878 | S | A | -0.9160 | |
| 879 | T | A | -0.8590 | |
| 880 | R | A | -1.6623 | |
| 881 | V | A | 0.9705 | |
| 882 | V | A | 1.3577 | |
| 883 | D | A | -0.9171 | |
| 884 | Q | A | -0.1530 | |
| 885 | I | A | 2.0384 | |
| 886 | T | A | 0.7821 | |
| 887 | T | A | 0.6875 | |
| 888 | V | A | 1.9666 |
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 | -0.2604 | 8.934 | View | CSV | PDB |
| 4.5 | -0.3102 | 8.934 | View | CSV | PDB |
| 5.0 | -0.3697 | 8.934 | View | CSV | PDB |
| 5.5 | -0.4261 | 8.934 | View | CSV | PDB |
| 6.0 | -0.4666 | 8.934 | View | CSV | PDB |
| 6.5 | -0.4823 | 8.934 | View | CSV | PDB |
| 7.0 | -0.4739 | 8.934 | View | CSV | PDB |
| 7.5 | -0.4499 | 8.934 | View | CSV | PDB |
| 8.0 | -0.4179 | 8.934 | View | CSV | PDB |
| 8.5 | -0.3801 | 8.934 | View | CSV | PDB |
| 9.0 | -0.3363 | 8.934 | 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