| Chain sequence(s) | MSYFGEHFWGDKNHGFEVLYHCVKQGPVATKELADFIRERASIEETYSKAMAKLSKLASNGTPMGTFAPLWEVFRVSSDKLALCHLELTRKLHDLLKDVLRYGEEQLKTHKKCKEEVQGTVDAVQMLAGVGQLLPKSRENYLSRCMDLERLRRENTSQKEMDKAETKSKKAADSLRRSVDKYNSARADFEIKMLDSALRFQAMEEAHLQHMKTLLGSYAHSVEDTHVQIGQVHEEFKQNVENVTVDMLLRKFAESKGTGREKPGPLDFDAYSSAALQEAMKRLRGAKAFRLPGLSRREPRASVDFPESGSGVPPEVDEEGFTVRPDTSQNSEAEPPRFSSSDSDFDDEEPRKFYVRIKPAPARTMACSSEAAAAQLRATAGSLILPPGPGGTMKRLSSRDTSGKPQRPRSAPRSSCTEKPLASEEPLSKSLFGPPLESAFDHEDFTGSSSLGFTSSPSPFSSSSPENVEDSGLDSPSLAAPGPSPESWVPRPGTPQSPPTCRAQHQEARDPVPRVPSPGPWGPEAGAGADSLTLADPTREGLAATLRRPRSRKVSCPLTRSSGDLCRSLSPSPLGSSAPTIPPDRPSFSAQMGHGVSRGPSPVVLGSQDTLPVATAFTEYVYAFFRGHNPSCLARVTGELTMTFPAGIVRVFSGTPPPPVLSFRLVHTSPIEHLQPNADLIFSDPSQSDPETKDFWLNMAALTEALQHQAEQNPTASYYNLVLLRYQFSRPGPKSMPLQMSAHWQCGPTLTRVSVEYSYRAGATAVSTPLTNVQILLPVGEPVTSVRLQPAATWNTEEKRFTWKLPDVREAGGSGHLSASWQPQSGPSTPSPVTAQFTSEGATLSGLDLELLGGGYRMSLVKRRFTGMYLTSC 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:13)
[INFO] FoldX: Starting FoldX energy minimization (00:00:13)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:42:28)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/ca16554ee56485/tmp/folded.pdb (00:42:28)
[INFO] Main: Simulation completed successfully. (00:50:05)
|
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 | 1.3489 | |
| 2 | S | A | 0.8749 | |
| 3 | Y | A | 1.1612 | |
| 4 | F | A | 0.5166 | |
| 5 | G | A | 0.0000 | |
| 6 | E | A | -0.7205 | |
| 7 | H | A | -0.9531 | |
| 8 | F | A | -0.2623 | |
| 9 | W | A | -1.1976 | |
| 10 | G | A | -1.9835 | |
| 11 | D | A | -2.9804 | |
| 12 | K | A | -3.0274 | |
| 13 | N | A | -2.2928 | |
| 14 | H | A | -2.0052 | |
| 15 | G | A | 0.0000 | |
| 16 | F | A | 0.0000 | |
| 17 | E | A | -1.2746 | |
| 18 | V | A | -0.3472 | |
| 19 | L | A | 0.0000 | |
| 20 | Y | A | -1.0118 | |
| 21 | H | A | -1.5088 | |
| 22 | C | A | -0.9882 | |
| 23 | V | A | 0.0000 | |
| 24 | K | A | -1.7371 | |
| 25 | Q | A | -1.8758 | |
| 26 | G | A | -1.0948 | |
| 27 | P | A | -1.3940 | |
| 28 | V | A | -1.3164 | |
| 29 | A | A | -1.2631 | |
| 30 | T | A | 0.0000 | |
| 31 | K | A | -2.1488 | |
| 32 | E | A | -1.9590 | |
| 33 | L | A | -0.9667 | |
| 34 | A | A | 0.0000 | |
| 35 | D | A | -2.9454 | |
| 36 | F | A | -1.6956 | |
| 37 | I | A | 0.0000 | |
| 38 | R | A | -2.9461 | |
| 39 | E | A | -2.5700 | |
| 40 | R | A | -1.2610 | |
| 41 | A | A | 0.0000 | |
| 42 | S | A | -0.5834 | |
| 43 | I | A | 0.9023 | |
| 44 | E | A | 0.0000 | |
| 45 | E | A | -0.7057 | |
| 46 | T | A | 0.1340 | |
| 47 | Y | A | 0.5586 | |
| 48 | S | A | 0.0000 | |
| 49 | K | A | -1.5378 | |
| 50 | A | A | -1.0779 | |
| 51 | M | A | -0.8945 | |
| 52 | A | A | -1.5088 | |
| 53 | K | A | -2.1890 | |
| 54 | L | A | -0.7837 | |
| 55 | S | A | 0.0000 | |
| 56 | K | A | -2.1758 | |
| 57 | L | A | -0.5342 | |
| 58 | A | A | 0.0000 | |
| 59 | S | A | -1.3428 | |
| 60 | N | A | -1.5541 | |
| 61 | G | A | -0.4903 | |
| 62 | T | A | -0.0012 | |
| 63 | P | A | 0.1753 | |
| 64 | M | A | 0.9949 | |
| 65 | G | A | 0.7756 | |
| 66 | T | A | 1.2807 | |
| 67 | F | A | 2.0613 | |
| 68 | A | A | 0.9993 | |
| 69 | P | A | 0.6779 | |
| 70 | L | A | 0.8185 | |
| 71 | W | A | 0.4433 | |
| 72 | E | A | -0.1238 | |
| 73 | V | A | 0.0000 | |
| 74 | F | A | 0.5300 | |
| 75 | R | A | -0.9421 | |
| 76 | V | A | -0.4783 | |
| 77 | S | A | -0.5405 | |
| 78 | S | A | 0.0000 | |
| 79 | D | A | -1.3596 | |
| 80 | K | A | -0.4481 | |
| 81 | L | A | -0.2283 | |
| 82 | A | A | 0.0000 | |
| 83 | L | A | 0.0231 | |
| 84 | C | A | 0.0000 | |
| 85 | H | A | -0.2305 | |
| 86 | L | A | -0.4628 | |
| 87 | E | A | -1.1994 | |
| 88 | L | A | 0.0000 | |
| 89 | T | A | 0.0000 | |
| 90 | R | A | -2.8474 | |
| 91 | K | A | -2.2222 | |
| 92 | L | A | 0.0000 | |
| 93 | H | A | -2.9138 | |
| 94 | D | A | -3.2750 | |
| 95 | L | A | 0.0000 | |
| 96 | L | A | -2.2051 | |
| 97 | K | A | -2.6421 | |
| 98 | D | A | -2.1173 | |
| 99 | V | A | 0.0000 | |
| 100 | L | A | -1.3314 | |
| 101 | R | A | -2.8998 | |
| 102 | Y | A | 0.0000 | |
| 103 | G | A | -2.2321 | |
| 104 | E | A | -3.1358 | |
| 105 | E | A | -3.5448 | |
| 106 | Q | A | -2.3602 | |
| 107 | L | A | -2.0966 | |
| 108 | K | A | -3.4689 | |
| 109 | T | A | -2.7041 | |
| 110 | H | A | -2.8219 | |
| 111 | K | A | -4.1386 | |
| 112 | K | A | -4.0941 | |
| 113 | C | A | 0.0000 | |
| 114 | K | A | -3.5780 | |
| 115 | E | A | -4.0316 | |
| 116 | E | A | -3.1399 | |
| 117 | V | A | 0.0000 | |
| 118 | Q | A | -2.1796 | |
| 119 | G | A | -1.8422 | |
| 120 | T | A | 0.0000 | |
| 121 | V | A | -1.0132 | |
| 122 | D | A | -2.1113 | |
| 123 | A | A | 0.0000 | |
| 124 | V | A | -1.7198 | |
| 125 | Q | A | -1.3856 | |
| 126 | M | A | -0.9407 | |
| 127 | L | A | 0.0000 | |
| 128 | A | A | -0.9800 | |
| 129 | G | A | -0.2384 | |
| 130 | V | A | 0.0000 | |
| 131 | G | A | -0.6216 | |
| 132 | Q | A | -0.8415 | |
| 133 | L | A | 0.2624 | |
| 134 | L | A | -1.1628 | |
| 135 | P | A | -2.0881 | |
| 136 | K | A | -2.9078 | |
| 137 | S | A | -2.7703 | |
| 138 | R | A | -3.3639 | |
| 139 | E | A | -3.6441 | |
| 140 | N | A | -2.7539 | |
| 141 | Y | A | -2.3811 | |
| 142 | L | A | -0.8177 | |
| 143 | S | A | -0.9424 | |
| 144 | R | A | -2.0480 | |
| 145 | C | A | -0.8628 | |
| 146 | M | A | -0.1234 | |
| 147 | D | A | -1.1664 | |
| 148 | L | A | -2.3980 | |
| 149 | E | A | -3.0955 | |
| 150 | R | A | -3.3522 | |
| 151 | L | A | -3.4203 | |
| 152 | R | A | -4.6033 | |
| 153 | R | A | -4.6399 | |
| 154 | E | A | -4.3246 | |
| 155 | N | A | -3.5586 | |
| 156 | T | A | -2.9467 | |
| 157 | S | A | -2.5610 | |
| 158 | Q | A | -3.4840 | |
| 159 | K | A | -3.7836 | |
| 160 | E | A | -3.7168 | |
| 161 | M | A | -3.9135 | |
| 162 | D | A | -4.0968 | |
| 163 | K | A | -4.0883 | |
| 164 | A | A | 0.0000 | |
| 165 | E | A | -3.5904 | |
| 166 | T | A | -3.4241 | |
| 167 | K | A | -3.8622 | |
| 168 | S | A | 0.0000 | |
| 169 | K | A | -3.6485 | |
| 170 | K | A | -3.9007 | |
| 171 | A | A | -3.4508 | |
| 172 | A | A | -3.0970 | |
| 173 | D | A | -3.6558 | |
| 174 | S | A | -2.8329 | |
| 175 | L | A | 0.0000 | |
| 176 | R | A | -3.9626 | |
| 177 | R | A | -3.8856 | |
| 178 | S | A | -2.5060 | |
| 179 | V | A | -1.8002 | |
| 180 | D | A | -3.5086 | |
| 181 | K | A | -3.0334 | |
| 182 | Y | A | -1.7298 | |
| 183 | N | A | -2.1432 | |
| 184 | S | A | -1.8523 | |
| 185 | A | A | 0.0000 | |
| 186 | R | A | -2.2007 | |
| 187 | A | A | -1.4138 | |
| 188 | D | A | -1.8691 | |
| 189 | F | A | 0.0000 | |
| 190 | E | A | -1.4055 | |
| 191 | I | A | 0.1457 | |
| 192 | K | A | -1.0439 | |
| 193 | M | A | 0.0000 | |
| 194 | L | A | -0.3371 | |
| 195 | D | A | -1.5314 | |
| 196 | S | A | 0.0000 | |
| 197 | A | A | 0.0000 | |
| 198 | L | A | -0.1445 | |
| 199 | R | A | -1.4270 | |
| 200 | F | A | 0.0000 | |
| 201 | Q | A | -0.6858 | |
| 202 | A | A | -0.7730 | |
| 203 | M | A | -0.8671 | |
| 204 | E | A | -1.3413 | |
| 205 | E | A | -2.2099 | |
| 206 | A | A | -1.3673 | |
| 207 | H | A | 0.0000 | |
| 208 | L | A | -1.0275 | |
| 209 | Q | A | -2.0636 | |
| 210 | H | A | -1.5147 | |
| 211 | M | A | 0.0000 | |
| 212 | K | A | -1.8653 | |
| 213 | T | A | -1.0595 | |
| 214 | L | A | 0.0000 | |
| 215 | L | A | -0.3851 | |
| 216 | G | A | -0.6400 | |
| 217 | S | A | -0.7057 | |
| 218 | Y | A | -0.4612 | |
| 219 | A | A | -0.9235 | |
| 220 | H | A | -2.0561 | |
| 221 | S | A | -1.8334 | |
| 222 | V | A | -1.5355 | |
| 223 | E | A | -2.6287 | |
| 224 | D | A | -2.1854 | |
| 225 | T | A | 0.0000 | |
| 226 | H | A | -1.4848 | |
| 227 | V | A | -0.0434 | |
| 228 | Q | A | -0.4706 | |
| 229 | I | A | -0.7977 | |
| 230 | G | A | -0.8582 | |
| 231 | Q | A | -1.3507 | |
| 232 | V | A | 0.0000 | |
| 233 | H | A | -2.0743 | |
| 234 | E | A | -2.5065 | |
| 235 | E | A | -2.0375 | |
| 236 | F | A | -1.7128 | |
| 237 | K | A | -3.1076 | |
| 238 | Q | A | -3.0223 | |
| 239 | N | A | -2.1295 | |
| 240 | V | A | -1.4731 | |
| 241 | E | A | -2.7395 | |
| 242 | N | A | -2.4361 | |
| 243 | V | A | 0.0000 | |
| 244 | T | A | -0.4744 | |
| 245 | V | A | 0.7333 | |
| 246 | D | A | -0.9882 | |
| 247 | M | A | -0.6453 | |
| 248 | L | A | 0.0000 | |
| 249 | L | A | 0.1761 | |
| 250 | R | A | -2.2365 | |
| 251 | K | A | -1.7780 | |
| 252 | F | A | -0.6829 | |
| 253 | A | A | -1.9204 | |
| 254 | E | A | -3.0328 | |
| 255 | S | A | -2.1223 | |
| 256 | K | A | -2.4951 | |
| 257 | G | A | -2.4012 | |
| 258 | T | A | -1.7240 | |
| 259 | G | A | -2.7254 | |
| 260 | R | A | -3.6286 | |
| 261 | E | A | -3.8072 | |
| 262 | K | A | -3.3807 | |
| 263 | P | A | -1.7712 | |
| 264 | G | A | -1.3032 | |
| 265 | P | A | -0.2606 | |
| 266 | L | A | 0.6210 | |
| 267 | D | A | -0.6932 | |
| 268 | F | A | 0.7423 | |
| 269 | D | A | -0.7656 | |
| 270 | A | A | 0.1095 | |
| 271 | Y | A | 1.1388 | |
| 272 | S | A | 0.0220 | |
| 273 | S | A | -0.1477 | |
| 274 | A | A | -0.3666 | |
| 275 | A | A | -0.6695 | |
| 276 | L | A | -0.5952 | |
| 277 | Q | A | -1.8867 | |
| 278 | E | A | -2.2096 | |
| 279 | A | A | -1.5635 | |
| 280 | M | A | -1.6160 | |
| 281 | K | A | -3.2242 | |
| 282 | R | A | -2.9127 | |
| 283 | L | A | -1.1943 | |
| 284 | R | A | -2.6059 | |
| 285 | G | A | -2.2469 | |
| 286 | A | A | -1.3770 | |
| 287 | K | A | -1.5900 | |
| 288 | A | A | -0.1860 | |
| 289 | F | A | 0.9972 | |
| 290 | R | A | -0.4627 | |
| 291 | L | A | 1.0587 | |
| 292 | P | A | 0.2539 | |
| 293 | G | A | 0.2690 | |
| 294 | L | A | 0.9588 | |
| 295 | S | A | -0.7080 | |
| 296 | R | A | -3.0307 | |
| 297 | R | A | -3.8135 | |
| 298 | E | A | -3.5893 | |
| 299 | P | A | -2.6681 | |
| 300 | R | A | -2.3058 | |
| 301 | A | A | -0.6789 | |
| 302 | S | A | -0.0610 | |
| 303 | V | A | 1.1557 | |
| 304 | D | A | -0.0574 | |
| 305 | F | A | 0.8944 | |
| 306 | P | A | -0.4702 | |
| 307 | E | A | -1.7350 | |
| 308 | S | A | -1.4260 | |
| 309 | G | A | -1.1270 | |
| 310 | S | A | -0.3435 | |
| 311 | G | A | 0.1179 | |
| 312 | V | A | 1.1009 | |
| 313 | P | A | 0.1472 | |
| 314 | P | A | -0.4065 | |
| 315 | E | A | -0.9286 | |
| 316 | V | A | 0.2404 | |
| 317 | D | A | -1.7703 | |
| 318 | E | A | -2.8372 | |
| 319 | E | A | -2.5685 | |
| 320 | G | A | -0.9504 | |
| 321 | F | A | 0.9633 | |
| 322 | T | A | 0.7609 | |
| 323 | V | A | 0.7815 | |
| 324 | R | A | -1.5819 | |
| 325 | P | A | -1.6059 | |
| 326 | D | A | -2.3736 | |
| 327 | T | A | -1.7100 | |
| 328 | S | A | -1.5439 | |
| 329 | Q | A | -2.2423 | |
| 330 | N | A | -2.4284 | |
| 331 | S | A | -2.0044 | |
| 332 | E | A | -2.5548 | |
| 333 | A | A | -1.8032 | |
| 334 | E | A | -2.3655 | |
| 335 | P | A | -1.6290 | |
| 336 | P | A | -1.2966 | |
| 337 | R | A | -1.1337 | |
| 338 | F | A | 0.8506 | |
| 339 | S | A | 0.2697 | |
| 340 | S | A | -0.3893 | |
| 341 | S | A | -1.2804 | |
| 342 | D | A | -2.4155 | |
| 343 | S | A | -1.5304 | |
| 344 | D | A | -1.7430 | |
| 345 | F | A | -0.3998 | |
| 346 | D | A | -2.5173 | |
| 347 | D | A | -3.6441 | |
| 348 | E | A | -3.8258 | |
| 349 | E | A | -3.8865 | |
| 350 | P | A | -2.8165 | |
| 351 | R | A | -2.5766 | |
| 352 | K | A | -1.4129 | |
| 353 | F | A | 1.5333 | |
| 354 | Y | A | 2.1795 | |
| 355 | V | A | 2.1848 | |
| 356 | R | A | 0.0749 | |
| 357 | I | A | 0.8701 | |
| 358 | K | A | -1.1534 | |
| 359 | P | A | -0.8067 | |
| 360 | A | A | -0.6306 | |
| 361 | P | A | -0.9414 | |
| 362 | A | A | -0.8684 | |
| 363 | R | A | -1.6260 | |
| 364 | T | A | -0.3639 | |
| 365 | M | A | 0.7398 | |
| 366 | A | A | 0.6351 | |
| 367 | C | A | 0.6304 | |
| 368 | S | A | -0.4072 | |
| 369 | S | A | -0.9982 | |
| 370 | E | A | -1.8456 | |
| 371 | A | A | -1.0349 | |
| 372 | A | A | -0.7939 | |
| 373 | A | A | -1.1532 | |
| 374 | A | A | -1.1925 | |
| 375 | Q | A | -1.0536 | |
| 376 | L | A | -0.8796 | |
| 377 | R | A | -1.8613 | |
| 378 | A | A | -0.9930 | |
| 379 | T | A | -0.6688 | |
| 380 | A | A | -0.2215 | |
| 381 | G | A | -0.4073 | |
| 382 | S | A | 0.1118 | |
| 383 | L | A | 1.3942 | |
| 384 | I | A | 2.6097 | |
| 385 | L | A | 2.3032 | |
| 386 | P | A | 0.7998 | |
| 387 | P | A | 0.0784 | |
| 388 | G | A | -0.6623 | |
| 389 | P | A | -0.8022 | |
| 390 | G | A | -0.8865 | |
| 391 | G | A | -0.8643 | |
| 392 | T | A | -0.6342 | |
| 393 | M | A | -0.4504 | |
| 394 | K | A | -1.7924 | |
| 395 | R | A | -1.5717 | |
| 396 | L | A | 0.1292 | |
| 397 | S | A | -0.5201 | |
| 398 | S | A | -1.2521 | |
| 399 | R | A | -2.9798 | |
| 400 | D | A | -2.9503 | |
| 401 | T | A | -1.5258 | |
| 402 | S | A | -1.2015 | |
| 403 | G | A | -1.4478 | |
| 404 | K | A | -2.3477 | |
| 405 | P | A | -2.2385 | |
| 406 | Q | A | -2.5986 | |
| 407 | R | A | -2.9976 | |
| 408 | P | A | -2.3948 | |
| 409 | R | A | -2.4646 | |
| 410 | S | A | -1.2840 | |
| 411 | A | A | -0.9636 | |
| 412 | P | A | -1.2006 | |
| 413 | R | A | -2.1039 | |
| 414 | S | A | -1.1060 | |
| 415 | S | A | -0.3966 | |
| 416 | C | A | 0.1783 | |
| 417 | T | A | -0.9355 | |
| 418 | E | A | -2.7130 | |
| 419 | K | A | -2.5147 | |
| 420 | P | A | -0.7410 | |
| 421 | L | A | 1.0341 | |
| 422 | A | A | 0.0601 | |
| 423 | S | A | -1.2606 | |
| 424 | E | A | -2.6337 | |
| 425 | E | A | -2.4122 | |
| 426 | P | A | -1.1051 | |
| 427 | L | A | -0.0186 | |
| 428 | S | A | -0.6451 | |
| 429 | K | A | -1.2872 | |
| 430 | S | A | -0.4673 | |
| 431 | L | A | 0.1878 | |
| 432 | F | A | 0.4084 | |
| 433 | G | A | -0.2466 | |
| 434 | P | A | -0.5882 | |
| 435 | P | A | -1.0316 | |
| 436 | L | A | -1.1910 | |
| 437 | E | A | -2.2388 | |
| 438 | S | A | -1.5024 | |
| 439 | A | A | -1.0430 | |
| 440 | F | A | -1.2705 | |
| 441 | D | A | -2.9638 | |
| 442 | H | A | -2.7844 | |
| 443 | E | A | -3.1454 | |
| 444 | D | A | -2.1259 | |
| 445 | F | A | 0.4491 | |
| 446 | T | A | 0.2343 | |
| 447 | G | A | -0.2543 | |
| 448 | S | A | -0.5963 | |
| 449 | S | A | -0.2018 | |
| 450 | S | A | 0.2636 | |
| 451 | L | A | 1.6355 | |
| 452 | G | A | 1.1264 | |
| 453 | F | A | 2.0053 | |
| 454 | T | A | 0.6184 | |
| 455 | S | A | 0.0467 | |
| 456 | S | A | -0.4960 | |
| 457 | P | A | -0.5628 | |
| 458 | S | A | -0.0639 | |
| 459 | P | A | 0.6189 | |
| 460 | F | A | 1.5797 | |
| 461 | S | A | 0.4928 | |
| 462 | S | A | -0.0827 | |
| 463 | S | A | -0.3430 | |
| 464 | S | A | -0.8961 | |
| 465 | P | A | -1.3687 | |
| 466 | E | A | -2.2519 | |
| 467 | N | A | -1.7137 | |
| 468 | V | A | -0.4785 | |
| 469 | E | A | -2.1611 | |
| 470 | D | A | -2.5500 | |
| 471 | S | A | -1.5359 | |
| 472 | G | A | -0.7009 | |
| 473 | L | A | 0.2151 | |
| 474 | D | A | -1.1912 | |
| 475 | S | A | -0.9245 | |
| 476 | P | A | -0.5122 | |
| 477 | S | A | 0.3808 | |
| 478 | L | A | 1.4300 | |
| 479 | A | A | 0.7304 | |
| 480 | A | A | 0.1719 | |
| 481 | P | A | -0.4911 | |
| 482 | G | A | -0.7408 | |
| 483 | P | A | -0.6881 | |
| 484 | S | A | -1.0318 | |
| 485 | P | A | -1.3458 | |
| 486 | E | A | -1.6663 | |
| 487 | S | A | -0.2162 | |
| 488 | W | A | 1.2831 | |
| 489 | V | A | 1.5661 | |
| 490 | P | A | -0.1364 | |
| 491 | R | A | -1.6686 | |
| 492 | P | A | -1.4404 | |
| 493 | G | A | -1.1451 | |
| 494 | T | A | -0.7099 | |
| 495 | P | A | -1.0548 | |
| 496 | Q | A | -1.4909 | |
| 497 | S | A | -1.0222 | |
| 498 | P | A | -0.7740 | |
| 499 | P | A | -0.3134 | |
| 500 | T | A | -0.3177 | |
| 501 | C | A | -0.3583 | |
| 502 | R | A | -1.6890 | |
| 503 | A | A | -1.5592 | |
| 504 | Q | A | -2.2842 | |
| 505 | H | A | -2.6451 | |
| 506 | Q | A | -2.8634 | |
| 507 | E | A | -2.9888 | |
| 508 | A | A | -2.3110 | |
| 509 | R | A | -3.2166 | |
| 510 | D | A | -2.5496 | |
| 511 | P | A | -0.8212 | |
| 512 | V | A | 0.8044 | |
| 513 | P | A | 0.0217 | |
| 514 | R | A | -0.7774 | |
| 515 | V | A | 0.6499 | |
| 516 | P | A | 0.0357 | |
| 517 | S | A | -0.1918 | |
| 518 | P | A | -0.6869 | |
| 519 | G | A | -0.5139 | |
| 520 | P | A | -0.0694 | |
| 521 | W | A | 0.6538 | |
| 522 | G | A | -0.3245 | |
| 523 | P | A | -1.0902 | |
| 524 | E | A | -2.1049 | |
| 525 | A | A | -1.2005 | |
| 526 | G | A | -0.9101 | |
| 527 | A | A | -0.3659 | |
| 528 | G | A | -0.8570 | |
| 529 | A | A | -1.0556 | |
| 530 | D | A | -1.6457 | |
| 531 | S | A | -0.4828 | |
| 532 | L | A | 1.3346 | |
| 533 | T | A | 1.4580 | |
| 534 | L | A | 1.4708 | |
| 535 | A | A | -0.2760 | |
| 536 | D | A | -1.5670 | |
| 537 | P | A | -1.4789 | |
| 538 | T | A | -1.8492 | |
| 539 | R | A | -2.8954 | |
| 540 | E | A | -2.6103 | |
| 541 | G | A | -0.9590 | |
| 542 | L | A | 0.9828 | |
| 543 | A | A | 0.8144 | |
| 544 | A | A | 0.6595 | |
| 545 | T | A | 0.3034 | |
| 546 | L | A | 0.1714 | |
| 547 | R | A | -1.9522 | |
| 548 | R | A | -2.9281 | |
| 549 | P | A | -2.4233 | |
| 550 | R | A | -2.8453 | |
| 551 | S | A | -2.5603 | |
| 552 | R | A | -2.8045 | |
| 553 | K | A | -1.8238 | |
| 554 | V | A | 0.6425 | |
| 555 | S | A | 0.6481 | |
| 556 | C | A | 1.1831 | |
| 557 | P | A | 0.8432 | |
| 558 | L | A | 1.1352 | |
| 559 | T | A | -0.3729 | |
| 560 | R | A | -1.6801 | |
| 561 | S | A | -1.3217 | |
| 562 | S | A | -1.3650 | |
| 563 | G | A | -1.1369 | |
| 564 | D | A | -1.1202 | |
| 565 | L | A | 0.4983 | |
| 566 | C | A | 0.1287 | |
| 567 | R | A | -0.9033 | |
| 568 | S | A | -0.2335 | |
| 569 | L | A | 0.8686 | |
| 570 | S | A | 0.3124 | |
| 571 | P | A | -0.1796 | |
| 572 | S | A | -0.1512 | |
| 573 | P | A | 0.2212 | |
| 574 | L | A | 1.1053 | |
| 575 | G | A | 0.0745 | |
| 576 | S | A | -0.2420 | |
| 577 | S | A | -0.4616 | |
| 578 | A | A | -0.2372 | |
| 579 | P | A | 0.0964 | |
| 580 | T | A | 0.8078 | |
| 581 | I | A | 1.7460 | |
| 582 | P | A | 0.1562 | |
| 583 | P | A | -1.2661 | |
| 584 | D | A | -2.8988 | |
| 585 | R | A | -2.7261 | |
| 586 | P | A | -1.2080 | |
| 587 | S | A | 0.0750 | |
| 588 | F | A | 1.3488 | |
| 589 | S | A | 0.5369 | |
| 590 | A | A | -0.0296 | |
| 591 | Q | A | -0.7191 | |
| 592 | M | A | -0.0481 | |
| 593 | G | A | -0.6523 | |
| 594 | H | A | -0.8830 | |
| 595 | G | A | -0.4289 | |
| 596 | V | A | 0.6019 | |
| 597 | S | A | -0.6978 | |
| 598 | R | A | -1.8786 | |
| 599 | G | A | -1.4238 | |
| 600 | P | A | -1.0672 | |
| 601 | S | A | -0.4624 | |
| 602 | P | A | 0.3759 | |
| 603 | V | A | 1.0438 | |
| 604 | V | A | 2.2247 | |
| 605 | L | A | 1.6888 | |
| 606 | G | A | 0.1524 | |
| 607 | S | A | -0.8441 | |
| 608 | Q | A | -1.6640 | |
| 609 | D | A | -2.3859 | |
| 610 | T | A | -1.3310 | |
| 611 | L | A | -0.5025 | |
| 612 | P | A | -0.3256 | |
| 613 | V | A | 0.0000 | |
| 614 | A | A | 0.0000 | |
| 615 | T | A | 0.0000 | |
| 616 | A | A | -0.3115 | |
| 617 | F | A | 0.0000 | |
| 618 | T | A | 0.0000 | |
| 619 | E | A | 0.0000 | |
| 620 | Y | A | 0.4490 | |
| 621 | V | A | 0.0000 | |
| 622 | Y | A | 1.0346 | |
| 623 | A | A | 0.0000 | |
| 624 | F | A | 0.0000 | |
| 625 | F | A | 0.0000 | |
| 626 | R | A | -2.0362 | |
| 627 | G | A | -1.6968 | |
| 628 | H | A | -2.0944 | |
| 629 | N | A | -2.2057 | |
| 630 | P | A | -1.4857 | |
| 631 | S | A | -0.9997 | |
| 632 | C | A | 0.0000 | |
| 633 | L | A | 0.9747 | |
| 634 | A | A | 0.0000 | |
| 635 | R | A | -0.7425 | |
| 636 | V | A | 0.0000 | |
| 637 | T | A | -0.5364 | |
| 638 | G | A | 0.0000 | |
| 639 | E | A | -0.8905 | |
| 640 | L | A | 0.0000 | |
| 641 | T | A | -0.3802 | |
| 642 | M | A | 0.0000 | |
| 643 | T | A | 0.0522 | |
| 644 | F | A | 0.0000 | |
| 645 | P | A | 0.0000 | |
| 646 | A | A | -0.4003 | |
| 647 | G | A | -0.0007 | |
| 648 | I | A | 0.0000 | |
| 649 | V | A | -1.0736 | |
| 650 | R | A | -1.7854 | |
| 651 | V | A | -0.5723 | |
| 652 | F | A | 0.0000 | |
| 653 | S | A | -1.1654 | |
| 654 | G | A | -0.8327 | |
| 655 | T | A | -0.5940 | |
| 656 | P | A | -0.4999 | |
| 657 | P | A | -0.2630 | |
| 658 | P | A | 0.1036 | |
| 659 | P | A | 0.3873 | |
| 660 | V | A | 1.6430 | |
| 661 | L | A | 0.0000 | |
| 662 | S | A | 0.3662 | |
| 663 | F | A | 0.0000 | |
| 664 | R | A | -1.4066 | |
| 665 | L | A | 0.0000 | |
| 666 | V | A | 0.0000 | |
| 667 | H | A | -1.5764 | |
| 668 | T | A | 0.0000 | |
| 669 | S | A | -1.5358 | |
| 670 | P | A | -1.2005 | |
| 671 | I | A | -1.3990 | |
| 672 | E | A | -2.2894 | |
| 673 | H | A | -2.2912 | |
| 674 | L | A | -1.6153 | |
| 675 | Q | A | -2.0129 | |
| 676 | P | A | -1.1284 | |
| 677 | N | A | -1.2051 | |
| 678 | A | A | -0.9256 | |
| 679 | D | A | -1.7362 | |
| 680 | L | A | 0.0000 | |
| 681 | I | A | 0.0000 | |
| 682 | F | A | 0.7476 | |
| 683 | S | A | -0.0053 | |
| 684 | D | A | -0.8290 | |
| 685 | P | A | -1.0922 | |
| 686 | S | A | -1.2921 | |
| 687 | Q | A | -1.8977 | |
| 688 | S | A | -1.9579 | |
| 689 | D | A | -2.1363 | |
| 690 | P | A | -1.7095 | |
| 691 | E | A | -2.3752 | |
| 692 | T | A | -2.1627 | |
| 693 | K | A | -1.8268 | |
| 694 | D | A | 0.0000 | |
| 695 | F | A | 0.0000 | |
| 696 | W | A | 1.0029 | |
| 697 | L | A | 0.0000 | |
| 698 | N | A | 0.0991 | |
| 699 | M | A | 0.2026 | |
| 700 | A | A | -0.6684 | |
| 701 | A | A | -1.1324 | |
| 702 | L | A | 0.0000 | |
| 703 | T | A | -1.3347 | |
| 704 | E | A | -2.2598 | |
| 705 | A | A | -1.8842 | |
| 706 | L | A | 0.0000 | |
| 707 | Q | A | -2.6859 | |
| 708 | H | A | -3.0460 | |
| 709 | Q | A | -2.6851 | |
| 710 | A | A | -2.5412 | |
| 711 | E | A | -3.4563 | |
| 712 | Q | A | -3.2106 | |
| 713 | N | A | -2.7743 | |
| 714 | P | A | -1.9014 | |
| 715 | T | A | -0.8820 | |
| 716 | A | A | -0.7090 | |
| 717 | S | A | -0.1709 | |
| 718 | Y | A | 0.1961 | |
| 719 | Y | A | 0.0000 | |
| 720 | N | A | -0.8075 | |
| 721 | L | A | 0.0000 | |
| 722 | V | A | -0.1437 | |
| 723 | L | A | 0.0000 | |
| 724 | L | A | 0.0000 | |
| 725 | R | A | -2.2499 | |
| 726 | Y | A | 0.0000 | |
| 727 | Q | A | -1.8304 | |
| 728 | F | A | 0.0000 | |
| 729 | S | A | -1.0408 | |
| 730 | R | A | -0.8242 | |
| 731 | P | A | -0.5763 | |
| 732 | G | A | -0.5989 | |
| 733 | P | A | 0.0000 | |
| 734 | K | A | -2.2444 | |
| 735 | S | A | -1.3745 | |
| 736 | M | A | 0.0000 | |
| 737 | P | A | 0.0000 | |
| 738 | L | A | 0.0000 | |
| 739 | Q | A | -1.2029 | |
| 740 | M | A | 0.0000 | |
| 741 | S | A | -1.5015 | |
| 742 | A | A | 0.0000 | |
| 743 | H | A | -1.3752 | |
| 744 | W | A | -1.1425 | |
| 745 | Q | A | -1.7617 | |
| 746 | C | A | -1.0353 | |
| 747 | G | A | -0.7739 | |
| 748 | P | A | -0.7351 | |
| 749 | T | A | -0.4638 | |
| 750 | L | A | -0.6573 | |
| 751 | T | A | 0.0000 | |
| 752 | R | A | -2.2195 | |
| 753 | V | A | 0.0000 | |
| 754 | S | A | -1.5024 | |
| 755 | V | A | 0.0000 | |
| 756 | E | A | -2.2857 | |
| 757 | Y | A | -1.2423 | |
| 758 | S | A | -1.4272 | |
| 759 | Y | A | -1.5763 | |
| 760 | R | A | -2.1634 | |
| 761 | A | A | -1.3452 | |
| 762 | G | A | -0.6642 | |
| 763 | A | A | 0.0000 | |
| 764 | T | A | 0.0000 | |
| 765 | A | A | 0.6239 | |
| 766 | V | A | 1.3531 | |
| 767 | S | A | -0.2216 | |
| 768 | T | A | 0.0000 | |
| 769 | P | A | -1.6404 | |
| 770 | L | A | 0.0000 | |
| 771 | T | A | -1.6025 | |
| 772 | N | A | -1.9438 | |
| 773 | V | A | 0.0000 | |
| 774 | Q | A | -1.1565 | |
| 775 | I | A | 0.0000 | |
| 776 | L | A | -0.1822 | |
| 777 | L | A | 0.0000 | |
| 778 | P | A | -0.7742 | |
| 779 | V | A | 0.0000 | |
| 780 | G | A | -1.1083 | |
| 781 | E | A | -1.0818 | |
| 782 | P | A | -0.9298 | |
| 783 | V | A | -0.4333 | |
| 784 | T | A | -0.4431 | |
| 785 | S | A | -0.3523 | |
| 786 | V | A | -0.3194 | |
| 787 | R | A | -1.9230 | |
| 788 | L | A | -1.1448 | |
| 789 | Q | A | -1.5375 | |
| 790 | P | A | -1.1853 | |
| 791 | A | A | -0.7807 | |
| 792 | A | A | -0.6798 | |
| 793 | T | A | -0.2389 | |
| 794 | W | A | -0.3970 | |
| 795 | N | A | -1.5060 | |
| 796 | T | A | -1.7638 | |
| 797 | E | A | -2.6333 | |
| 798 | E | A | -2.0402 | |
| 799 | K | A | -2.4298 | |
| 800 | R | A | -1.4117 | |
| 801 | F | A | 0.0000 | |
| 802 | T | A | -0.5440 | |
| 803 | W | A | 0.0000 | |
| 804 | K | A | -2.1087 | |
| 805 | L | A | -1.3505 | |
| 806 | P | A | -1.4733 | |
| 807 | D | A | -2.0306 | |
| 808 | V | A | 0.0000 | |
| 809 | R | A | -2.9900 | |
| 810 | E | A | -2.9015 | |
| 811 | A | A | -1.5409 | |
| 812 | G | A | -1.5003 | |
| 813 | G | A | 0.0000 | |
| 814 | S | A | -1.4963 | |
| 815 | G | A | -1.0963 | |
| 816 | H | A | -1.6910 | |
| 817 | L | A | 0.0000 | |
| 818 | S | A | -1.4582 | |
| 819 | A | A | 0.0000 | |
| 820 | S | A | 0.0000 | |
| 821 | W | A | 0.0000 | |
| 822 | Q | A | -1.1291 | |
| 823 | P | A | -0.9836 | |
| 824 | Q | A | -1.5943 | |
| 825 | S | A | -1.1247 | |
| 826 | G | A | -0.9212 | |
| 827 | P | A | -0.8607 | |
| 828 | S | A | 0.0000 | |
| 829 | T | A | -0.3083 | |
| 830 | P | A | -0.4203 | |
| 831 | S | A | -0.1708 | |
| 832 | P | A | -0.1909 | |
| 833 | V | A | 0.0000 | |
| 834 | T | A | 0.0000 | |
| 835 | A | A | 0.0000 | |
| 836 | Q | A | -0.2857 | |
| 837 | F | A | 0.0000 | |
| 838 | T | A | -1.0648 | |
| 839 | S | A | 0.0000 | |
| 840 | E | A | -2.7342 | |
| 841 | G | A | -1.5037 | |
| 842 | A | A | 0.0000 | |
| 843 | T | A | 0.0000 | |
| 844 | L | A | 0.0000 | |
| 845 | S | A | 0.0000 | |
| 846 | G | A | -0.3275 | |
| 847 | L | A | 0.0000 | |
| 848 | D | A | -1.2111 | |
| 849 | L | A | 0.0000 | |
| 850 | E | A | -1.9433 | |
| 851 | L | A | -0.8225 | |
| 852 | L | A | -0.2038 | |
| 853 | G | A | -0.4987 | |
| 854 | G | A | -0.9970 | |
| 855 | G | A | -0.6066 | |
| 856 | Y | A | 0.0000 | |
| 857 | R | A | -0.9083 | |
| 858 | M | A | 0.1876 | |
| 859 | S | A | 0.5708 | |
| 860 | L | A | 1.4329 | |
| 861 | V | A | 0.6840 | |
| 862 | K | A | -0.9254 | |
| 863 | R | A | -1.7667 | |
| 864 | R | A | -2.2736 | |
| 865 | F | A | 0.0000 | |
| 866 | T | A | -0.2527 | |
| 867 | G | A | 0.0000 | |
| 868 | M | A | 0.7434 | |
| 869 | Y | A | 0.0000 | |
| 870 | L | A | 0.0000 | |
| 871 | T | A | 0.0000 | |
| 872 | S | A | -0.7207 | |
| 873 | C | A | -0.8290 |
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 | -0.669 | 5.394 | View | CSV | PDB |
| 4.5 | -0.7483 | 5.1819 | View | CSV | PDB |
| 5.0 | -0.8483 | 4.9103 | View | CSV | PDB |
| 5.5 | -0.9497 | 4.7431 | View | CSV | PDB |
| 6.0 | -1.033 | 4.7347 | View | CSV | PDB |
| 6.5 | -1.0852 | 4.7298 | View | CSV | PDB |
| 7.0 | -1.1054 | 4.7277 | View | CSV | PDB |
| 7.5 | -1.1026 | 4.727 | View | CSV | PDB |
| 8.0 | -1.0865 | 4.7267 | View | CSV | PDB |
| 8.5 | -1.061 | 4.7267 | View | CSV | PDB |
| 9.0 | -1.0255 | 4.7266 | 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