| Chain sequence(s) | MSFGRDMELEHFDERDKAQRYSRGSRVNGLPSPTHSAHCSFYRTRTLQTLSSEKKAKKVRFYRNGDRYFKGIVYAISPDRFRSFEALLADLTRTLSDNVNLPQGVRTIYTIDGLKKISSLDQLVEGESYVCGSIEPFKKLEYTKNVNPNWSVNVKTTSASRAVSSLATAKGGPSEVRENKDFIRPKLVTIIRSGVKPRKAVRILLNKKTAHSFEQVLTDITDAIKLDSGVVKRLYTLDGKQVMCLQDFFGDDDIFIACGPEKFRYQDDFLLDESECRVVKSTSYTKIASASRRGTTKSPGPSRRSKSPASTSSVNGTPGSQLSTPRSGKSPSPSPTSPGSLRKQRISQHGGSSTSLSSTKVCSSMDENDGPGEGDELGRRHSLQRGWRREESEEGFQIPATITERYKVGRTIGDGNFAVVKECIERSTAREYALKIIKKSKCRGKEHMIQNEVSILRRVKHPNIVLLIEEMDVPTELYLVMELVKGGDLFDAITSTSKYTERDASGMLYNLASAIKYLHSLNIVHRDIKPENLLVYEHQDGSKSLKLGDFGLATIVDGPLYTVCGTPTYVAPEIIAETGYGLKVDIWAAGVITYILLCGFPPFRGSGDDQEVLFDQILMGQVDFPSPYWDNVSDSAKELINMMLLVNVDQRFSAVQVLEHPWVNDDGLPENEHQLSVAGKIKKHFNTGPKPSSTAAGVSVIATTALDKERQVFRRRRNQDVRSRYKAQPAPPELNSESEDYSPSSSETVRSPNSPF 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. (00:00:08)
[INFO] FoldX: Starting FoldX energy minimization (00:00:09)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:30:02)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/e94fc97e26d874/tmp/folded.pdb (00:30:02)
[INFO] Main: Simulation completed successfully. (00:47:13)
|
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 | 1.3391 | |
| 2 | S | A | 1.0371 | |
| 3 | F | A | 1.3442 | |
| 4 | G | A | -0.5479 | |
| 5 | R | A | -2.2483 | |
| 6 | D | A | -2.6903 | |
| 7 | M | A | -0.7487 | |
| 8 | E | A | -1.3629 | |
| 9 | L | A | -0.1622 | |
| 10 | E | A | -1.5301 | |
| 11 | H | A | -0.8665 | |
| 12 | F | A | -0.2251 | |
| 13 | D | A | -2.3575 | |
| 14 | E | A | -3.7204 | |
| 15 | R | A | -4.4840 | |
| 16 | D | A | -3.9109 | |
| 17 | K | A | -3.1852 | |
| 18 | A | A | -2.1039 | |
| 19 | Q | A | -2.2458 | |
| 20 | R | A | -1.9159 | |
| 21 | Y | A | -0.2845 | |
| 22 | S | A | -0.8717 | |
| 23 | R | A | -1.9839 | |
| 24 | G | A | -2.0526 | |
| 25 | S | A | -1.4412 | |
| 26 | R | A | -1.3939 | |
| 27 | V | A | 0.0656 | |
| 28 | N | A | -0.7157 | |
| 29 | G | A | -0.0549 | |
| 30 | L | A | 0.8379 | |
| 31 | P | A | 0.1183 | |
| 32 | S | A | -0.1189 | |
| 33 | P | A | -0.5062 | |
| 34 | T | A | -0.7912 | |
| 35 | H | A | -1.2802 | |
| 36 | S | A | -0.9718 | |
| 37 | A | A | -0.2362 | |
| 38 | H | A | -0.5361 | |
| 39 | C | A | -0.1993 | |
| 40 | S | A | -0.2874 | |
| 41 | F | A | 0.9273 | |
| 42 | Y | A | 0.0975 | |
| 43 | R | A | -1.3207 | |
| 44 | T | A | -0.6302 | |
| 45 | R | A | -1.4211 | |
| 46 | T | A | -0.4051 | |
| 47 | L | A | 0.4592 | |
| 48 | Q | A | -1.3365 | |
| 49 | T | A | -0.9225 | |
| 50 | L | A | -0.4299 | |
| 51 | S | A | -1.4875 | |
| 52 | S | A | -1.9728 | |
| 53 | E | A | -3.1570 | |
| 54 | K | A | -3.5940 | |
| 55 | K | A | -3.4990 | |
| 56 | A | A | -2.7727 | |
| 57 | K | A | -2.3917 | |
| 58 | K | A | -2.1889 | |
| 59 | V | A | 0.0000 | |
| 60 | R | A | -1.0750 | |
| 61 | F | A | 0.0000 | |
| 62 | Y | A | 0.0000 | |
| 63 | R | A | -0.5526 | |
| 64 | N | A | 0.0000 | |
| 65 | G | A | -1.0036 | |
| 66 | D | A | 0.0000 | |
| 67 | R | A | -2.1363 | |
| 68 | Y | A | 0.0000 | |
| 69 | F | A | -1.1873 | |
| 70 | K | A | -2.1284 | |
| 71 | G | A | -0.7380 | |
| 72 | I | A | 0.4239 | |
| 73 | V | A | 0.4751 | |
| 74 | Y | A | 0.0000 | |
| 75 | A | A | -1.0685 | |
| 76 | I | A | 0.0000 | |
| 77 | S | A | -2.6318 | |
| 78 | P | A | -2.9454 | |
| 79 | D | A | -3.2112 | |
| 80 | R | A | -2.6425 | |
| 81 | F | A | 0.0000 | |
| 82 | R | A | -2.8987 | |
| 83 | S | A | -1.7644 | |
| 84 | F | A | -1.2800 | |
| 85 | E | A | -2.2220 | |
| 86 | A | A | -1.4514 | |
| 87 | L | A | 0.0000 | |
| 88 | L | A | -1.2365 | |
| 89 | A | A | -1.2677 | |
| 90 | D | A | -1.2626 | |
| 91 | L | A | 0.0000 | |
| 92 | T | A | -1.5667 | |
| 93 | R | A | -2.0673 | |
| 94 | T | A | -1.0494 | |
| 95 | L | A | 0.0000 | |
| 96 | S | A | -1.2299 | |
| 97 | D | A | 0.0000 | |
| 98 | N | A | -1.2766 | |
| 99 | V | A | -0.0309 | |
| 100 | N | A | 0.0000 | |
| 101 | L | A | 0.0000 | |
| 102 | P | A | -0.7771 | |
| 103 | Q | A | -1.4648 | |
| 104 | G | A | -1.5349 | |
| 105 | V | A | 0.0000 | |
| 106 | R | A | -1.8276 | |
| 107 | T | A | -0.9068 | |
| 108 | I | A | 0.0000 | |
| 109 | Y | A | 0.0000 | |
| 110 | T | A | -0.8975 | |
| 111 | I | A | -0.8802 | |
| 112 | D | A | -1.7405 | |
| 113 | G | A | -1.1580 | |
| 114 | L | A | -0.0014 | |
| 115 | K | A | -1.6009 | |
| 116 | K | A | -2.0843 | |
| 117 | I | A | 0.0000 | |
| 118 | S | A | -1.2591 | |
| 119 | S | A | -1.1040 | |
| 120 | L | A | -1.0607 | |
| 121 | D | A | -1.6234 | |
| 122 | Q | A | -0.9399 | |
| 123 | L | A | 0.0000 | |
| 124 | V | A | -0.3201 | |
| 125 | E | A | -2.4270 | |
| 126 | G | A | -1.9259 | |
| 127 | E | A | -1.7123 | |
| 128 | S | A | -0.9425 | |
| 129 | Y | A | 0.0000 | |
| 130 | V | A | 0.0000 | |
| 131 | C | A | 0.0000 | |
| 132 | G | A | 0.0000 | |
| 133 | S | A | 0.0000 | |
| 134 | I | A | 1.0798 | |
| 135 | E | A | -0.0487 | |
| 136 | P | A | -0.4109 | |
| 137 | F | A | -0.9665 | |
| 138 | K | A | -2.6159 | |
| 139 | K | A | -2.7514 | |
| 140 | L | A | -2.2950 | |
| 141 | E | A | -3.1376 | |
| 142 | Y | A | 0.0000 | |
| 143 | T | A | -2.0435 | |
| 144 | K | A | -3.1593 | |
| 145 | N | A | -2.9277 | |
| 146 | V | A | -2.0568 | |
| 147 | N | A | -2.0608 | |
| 148 | P | A | 0.0000 | |
| 149 | N | A | -1.5931 | |
| 150 | W | A | -1.1565 | |
| 151 | S | A | -0.0500 | |
| 152 | V | A | 0.5641 | |
| 153 | N | A | -0.4061 | |
| 154 | V | A | 0.5108 | |
| 155 | K | A | -0.8129 | |
| 156 | T | A | -0.5820 | |
| 157 | T | A | -0.4112 | |
| 158 | S | A | -0.5472 | |
| 159 | A | A | -0.5642 | |
| 160 | S | A | -1.0981 | |
| 161 | R | A | -1.5320 | |
| 162 | A | A | -0.0897 | |
| 163 | V | A | 1.2498 | |
| 164 | S | A | 0.9884 | |
| 165 | S | A | 0.8990 | |
| 166 | L | A | 1.4070 | |
| 167 | A | A | 0.8409 | |
| 168 | T | A | 0.0498 | |
| 169 | A | A | -0.8665 | |
| 170 | K | A | -2.0421 | |
| 171 | G | A | -1.6726 | |
| 172 | G | A | -1.3870 | |
| 173 | P | A | -1.0698 | |
| 174 | S | A | -1.1804 | |
| 175 | E | A | -1.8646 | |
| 176 | V | A | -0.7348 | |
| 177 | R | A | -2.9028 | |
| 178 | E | A | -3.8099 | |
| 179 | N | A | -3.5773 | |
| 180 | K | A | -3.6268 | |
| 181 | D | A | -2.9601 | |
| 182 | F | A | -0.4282 | |
| 183 | I | A | -1.0811 | |
| 184 | R | A | -2.0499 | |
| 185 | P | A | -1.4592 | |
| 186 | K | A | -1.0690 | |
| 187 | L | A | -0.4648 | |
| 188 | V | A | 0.0000 | |
| 189 | T | A | 0.0000 | |
| 190 | I | A | 0.0000 | |
| 191 | I | A | 0.0000 | |
| 192 | R | A | -1.0908 | |
| 193 | S | A | -0.7365 | |
| 194 | G | A | -0.5800 | |
| 195 | V | A | 0.7656 | |
| 196 | K | A | -0.2782 | |
| 197 | P | A | -0.6992 | |
| 198 | R | A | 0.0000 | |
| 199 | K | A | -1.1488 | |
| 200 | A | A | -0.2636 | |
| 201 | V | A | -0.0154 | |
| 202 | R | A | -0.0677 | |
| 203 | I | A | 0.0506 | |
| 204 | L | A | -0.4933 | |
| 205 | L | A | 0.0000 | |
| 206 | N | A | -1.8467 | |
| 207 | K | A | -2.9332 | |
| 208 | K | A | -2.6190 | |
| 209 | T | A | -1.6345 | |
| 210 | A | A | 0.0000 | |
| 211 | H | A | -1.5598 | |
| 212 | S | A | 0.0000 | |
| 213 | F | A | 0.0000 | |
| 214 | E | A | -0.6306 | |
| 215 | Q | A | -1.0819 | |
| 216 | V | A | 0.0000 | |
| 217 | L | A | 0.0000 | |
| 218 | T | A | -1.3906 | |
| 219 | D | A | -1.5259 | |
| 220 | I | A | 0.0000 | |
| 221 | T | A | -1.8560 | |
| 222 | D | A | -2.4970 | |
| 223 | A | A | -1.5844 | |
| 224 | I | A | 0.0000 | |
| 225 | K | A | -2.8522 | |
| 226 | L | A | 0.0000 | |
| 227 | D | A | -2.5589 | |
| 228 | S | A | -1.9083 | |
| 229 | G | A | -1.7575 | |
| 230 | V | A | -1.1974 | |
| 231 | V | A | 0.0000 | |
| 232 | K | A | -1.9903 | |
| 233 | R | A | -1.0801 | |
| 234 | L | A | 0.0000 | |
| 235 | Y | A | -0.8556 | |
| 236 | T | A | 0.0000 | |
| 237 | L | A | -0.4810 | |
| 238 | D | A | -2.1966 | |
| 239 | G | A | -1.7028 | |
| 240 | K | A | -2.4216 | |
| 241 | Q | A | -1.2902 | |
| 242 | V | A | 0.0000 | |
| 243 | M | A | 0.5133 | |
| 244 | C | A | 0.2377 | |
| 245 | L | A | 0.0000 | |
| 246 | Q | A | -1.2413 | |
| 247 | D | A | -1.4065 | |
| 248 | F | A | 0.0000 | |
| 249 | F | A | 0.0000 | |
| 250 | G | A | -1.7665 | |
| 251 | D | A | -2.3444 | |
| 252 | D | A | -2.0783 | |
| 253 | D | A | -1.0842 | |
| 254 | I | A | -0.3985 | |
| 255 | F | A | 0.0000 | |
| 256 | I | A | 0.0000 | |
| 257 | A | A | 0.0000 | |
| 258 | C | A | 0.0000 | |
| 259 | G | A | -2.0701 | |
| 260 | P | A | -1.8932 | |
| 261 | E | A | -3.3313 | |
| 262 | K | A | -2.7584 | |
| 263 | F | A | -1.7626 | |
| 264 | R | A | -2.1290 | |
| 265 | Y | A | -0.5633 | |
| 266 | Q | A | -1.2840 | |
| 267 | D | A | -1.2506 | |
| 268 | D | A | 0.0000 | |
| 269 | F | A | 0.2122 | |
| 270 | L | A | 1.0768 | |
| 271 | L | A | 0.2680 | |
| 272 | D | A | -1.2016 | |
| 273 | E | A | -2.0727 | |
| 274 | S | A | -1.6244 | |
| 275 | E | A | 0.0000 | |
| 276 | C | A | -1.2905 | |
| 277 | R | A | -2.2230 | |
| 278 | V | A | -0.3590 | |
| 279 | V | A | -0.8133 | |
| 280 | K | A | -1.9580 | |
| 281 | S | A | -1.3441 | |
| 282 | T | A | -0.8602 | |
| 283 | S | A | -0.5441 | |
| 284 | Y | A | 0.4396 | |
| 285 | T | A | -0.0243 | |
| 286 | K | A | -0.4988 | |
| 287 | I | A | 1.3071 | |
| 288 | A | A | 0.4576 | |
| 289 | S | A | -0.1802 | |
| 290 | A | A | -0.4640 | |
| 291 | S | A | -1.7927 | |
| 292 | R | A | -2.9872 | |
| 293 | R | A | -3.0449 | |
| 294 | G | A | -2.1337 | |
| 295 | T | A | -1.3348 | |
| 296 | T | A | -1.3448 | |
| 297 | K | A | -1.9621 | |
| 298 | S | A | -1.2584 | |
| 299 | P | A | -0.9929 | |
| 300 | G | A | -0.7880 | |
| 301 | P | A | -1.2295 | |
| 302 | S | A | -1.8268 | |
| 303 | R | A | -2.9931 | |
| 304 | R | A | -3.3242 | |
| 305 | S | A | -2.5254 | |
| 306 | K | A | -2.3567 | |
| 307 | S | A | -1.2920 | |
| 308 | P | A | -0.7138 | |
| 309 | A | A | -0.2349 | |
| 310 | S | A | -0.3065 | |
| 311 | T | A | -0.3067 | |
| 312 | S | A | -0.0441 | |
| 313 | S | A | 0.2493 | |
| 314 | V | A | 0.9103 | |
| 315 | N | A | -0.6773 | |
| 316 | G | A | -0.8147 | |
| 317 | T | A | -0.7732 | |
| 318 | P | A | -0.6487 | |
| 319 | G | A | -0.9398 | |
| 320 | S | A | -0.7931 | |
| 321 | Q | A | -0.6843 | |
| 322 | L | A | 0.7969 | |
| 323 | S | A | 0.2453 | |
| 324 | T | A | -0.3762 | |
| 325 | P | A | -1.2748 | |
| 326 | R | A | -2.1859 | |
| 327 | S | A | -1.8194 | |
| 328 | G | A | -1.8230 | |
| 329 | K | A | -2.1385 | |
| 330 | S | A | -1.3486 | |
| 331 | P | A | -0.9370 | |
| 332 | S | A | -0.5622 | |
| 333 | P | A | -0.6050 | |
| 334 | S | A | -0.5219 | |
| 335 | P | A | -0.4831 | |
| 336 | T | A | -0.3898 | |
| 337 | S | A | -0.5278 | |
| 338 | P | A | -0.6510 | |
| 339 | G | A | -0.4176 | |
| 340 | S | A | -0.1516 | |
| 341 | L | A | 0.0899 | |
| 342 | R | A | -2.3643 | |
| 343 | K | A | -3.3836 | |
| 344 | Q | A | -3.0146 | |
| 345 | R | A | -1.8407 | |
| 346 | I | A | 0.3975 | |
| 347 | S | A | -0.4800 | |
| 348 | Q | A | -1.6192 | |
| 349 | H | A | -1.9560 | |
| 350 | G | A | -1.5398 | |
| 351 | G | A | -1.0445 | |
| 352 | S | A | -0.6457 | |
| 353 | S | A | -0.4854 | |
| 354 | T | A | -0.0175 | |
| 355 | S | A | 0.4460 | |
| 356 | L | A | 1.2790 | |
| 357 | S | A | 0.3816 | |
| 358 | S | A | -0.3624 | |
| 359 | T | A | -0.6630 | |
| 360 | K | A | -0.6626 | |
| 361 | V | A | 1.1424 | |
| 362 | C | A | 1.0417 | |
| 363 | S | A | 0.7130 | |
| 364 | S | A | 0.0488 | |
| 365 | M | A | -0.3670 | |
| 366 | D | A | -2.4371 | |
| 367 | E | A | -3.4663 | |
| 368 | N | A | -3.4569 | |
| 369 | D | A | -3.0607 | |
| 370 | G | A | -1.7975 | |
| 371 | P | A | -1.4624 | |
| 372 | G | A | -1.6516 | |
| 373 | E | A | -2.6850 | |
| 374 | G | A | -2.6882 | |
| 375 | D | A | -3.0305 | |
| 376 | E | A | -2.4035 | |
| 377 | L | A | -0.3650 | |
| 378 | G | A | -1.6919 | |
| 379 | R | A | -3.0221 | |
| 380 | R | A | -3.3719 | |
| 381 | H | A | -2.1210 | |
| 382 | S | A | -0.8842 | |
| 383 | L | A | 0.2082 | |
| 384 | Q | A | -1.4336 | |
| 385 | R | A | -2.1852 | |
| 386 | G | A | -1.4636 | |
| 387 | W | A | -0.8056 | |
| 388 | R | A | -3.1462 | |
| 389 | R | A | -3.8895 | |
| 390 | E | A | -4.1611 | |
| 391 | E | A | -4.3277 | |
| 392 | S | A | -3.1983 | |
| 393 | E | A | -3.6781 | |
| 394 | E | A | -3.2394 | |
| 395 | G | A | -2.0237 | |
| 396 | F | A | -1.2392 | |
| 397 | Q | A | -1.2085 | |
| 398 | I | A | -0.1017 | |
| 399 | P | A | 0.0000 | |
| 400 | A | A | -0.7227 | |
| 401 | T | A | -0.7867 | |
| 402 | I | A | 0.0000 | |
| 403 | T | A | -1.6505 | |
| 404 | E | A | -2.9098 | |
| 405 | R | A | -2.9124 | |
| 406 | Y | A | 0.0000 | |
| 407 | K | A | -2.2709 | |
| 408 | V | A | -1.3540 | |
| 409 | G | A | -1.1660 | |
| 410 | R | A | -1.8792 | |
| 411 | T | A | -1.4137 | |
| 412 | I | A | -0.7457 | |
| 413 | G | A | -1.1088 | |
| 414 | D | A | -2.0183 | |
| 415 | G | A | -1.5700 | |
| 416 | N | A | -1.8672 | |
| 417 | F | A | -1.2733 | |
| 418 | A | A | 0.0000 | |
| 419 | V | A | -0.9213 | |
| 420 | V | A | 0.0000 | |
| 421 | K | A | 0.0000 | |
| 422 | E | A | -0.9761 | |
| 423 | C | A | 0.0000 | |
| 424 | I | A | -1.9171 | |
| 425 | E | A | -2.8020 | |
| 426 | R | A | -3.3797 | |
| 427 | S | A | -1.6735 | |
| 428 | T | A | -1.6082 | |
| 429 | A | A | -1.9320 | |
| 430 | R | A | -2.7913 | |
| 431 | E | A | -2.4250 | |
| 432 | Y | A | 0.0000 | |
| 433 | A | A | 0.0000 | |
| 434 | L | A | 0.0000 | |
| 435 | K | A | 0.0000 | |
| 436 | I | A | 0.0000 | |
| 437 | I | A | 0.0000 | |
| 438 | K | A | -1.5809 | |
| 439 | K | A | -2.3282 | |
| 440 | S | A | -2.0679 | |
| 441 | K | A | -2.8680 | |
| 442 | C | A | 0.0000 | |
| 443 | R | A | -3.3603 | |
| 444 | G | A | -2.3602 | |
| 445 | K | A | -2.6208 | |
| 446 | E | A | -2.8142 | |
| 447 | H | A | -2.3117 | |
| 448 | M | A | -1.1695 | |
| 449 | I | A | 0.0000 | |
| 450 | Q | A | -1.9787 | |
| 451 | N | A | -1.3699 | |
| 452 | E | A | 0.0000 | |
| 453 | V | A | 0.0000 | |
| 454 | S | A | -1.5519 | |
| 455 | I | A | 0.0000 | |
| 456 | L | A | 0.0000 | |
| 457 | R | A | -2.9823 | |
| 458 | R | A | -3.0422 | |
| 459 | V | A | 0.0000 | |
| 460 | K | A | -2.3587 | |
| 461 | H | A | -1.2209 | |
| 462 | P | A | -0.7318 | |
| 463 | N | A | -0.3377 | |
| 464 | I | A | 0.0000 | |
| 465 | V | A | 0.0000 | |
| 466 | L | A | -0.4793 | |
| 467 | L | A | -0.4622 | |
| 468 | I | A | 0.3120 | |
| 469 | E | A | -0.2963 | |
| 470 | E | A | -0.9517 | |
| 471 | M | A | -0.8236 | |
| 472 | D | A | -1.7794 | |
| 473 | V | A | -0.7604 | |
| 474 | P | A | -0.7214 | |
| 475 | T | A | -1.0087 | |
| 476 | E | A | 0.0000 | |
| 477 | L | A | 0.0000 | |
| 478 | Y | A | 0.0000 | |
| 479 | L | A | 0.0000 | |
| 480 | V | A | 0.0000 | |
| 481 | M | A | 0.0000 | |
| 482 | E | A | -0.3802 | |
| 483 | L | A | -0.5676 | |
| 484 | V | A | 0.0000 | |
| 485 | K | A | -1.0855 | |
| 486 | G | A | -1.1774 | |
| 487 | G | A | 0.0000 | |
| 488 | D | A | -0.9854 | |
| 489 | L | A | 0.0000 | |
| 490 | F | A | 0.0000 | |
| 491 | D | A | 0.0000 | |
| 492 | A | A | 0.0000 | |
| 493 | I | A | 0.0000 | |
| 494 | T | A | -0.7476 | |
| 495 | S | A | -0.5981 | |
| 496 | T | A | -0.5683 | |
| 497 | S | A | -1.0125 | |
| 498 | K | A | -2.2650 | |
| 499 | Y | A | 0.0000 | |
| 500 | T | A | 0.0000 | |
| 501 | E | A | 0.0000 | |
| 502 | R | A | -2.8559 | |
| 503 | D | A | -1.8822 | |
| 504 | A | A | 0.0000 | |
| 505 | S | A | 0.0000 | |
| 506 | G | A | -1.0585 | |
| 507 | M | A | 0.0000 | |
| 508 | L | A | 0.0000 | |
| 509 | Y | A | 0.3301 | |
| 510 | N | A | -0.0149 | |
| 511 | L | A | 0.0000 | |
| 512 | A | A | 0.0000 | |
| 513 | S | A | -0.0240 | |
| 514 | A | A | 0.0000 | |
| 515 | I | A | 0.0000 | |
| 516 | K | A | -0.8405 | |
| 517 | Y | A | -0.5349 | |
| 518 | L | A | 0.0000 | |
| 519 | H | A | -0.4086 | |
| 520 | S | A | -0.3483 | |
| 521 | L | A | -0.1874 | |
| 522 | N | A | -0.7393 | |
| 523 | I | A | 0.0000 | |
| 524 | V | A | 0.0000 | |
| 525 | H | A | 0.0000 | |
| 526 | R | A | -0.2017 | |
| 527 | D | A | 0.0000 | |
| 528 | I | A | 0.0000 | |
| 529 | K | A | -0.6892 | |
| 530 | P | A | 0.0000 | |
| 531 | E | A | -1.6693 | |
| 532 | N | A | 0.0000 | |
| 533 | L | A | 0.0000 | |
| 534 | L | A | 0.0000 | |
| 535 | V | A | 0.0000 | |
| 536 | Y | A | -0.9380 | |
| 537 | E | A | -2.8397 | |
| 538 | H | A | -2.7036 | |
| 539 | Q | A | -2.8587 | |
| 540 | D | A | -3.1364 | |
| 541 | G | A | -2.4940 | |
| 542 | S | A | -2.1128 | |
| 543 | K | A | -2.0394 | |
| 544 | S | A | -0.7333 | |
| 545 | L | A | 0.0000 | |
| 546 | K | A | 0.0000 | |
| 547 | L | A | 0.0000 | |
| 548 | G | A | 0.0000 | |
| 549 | D | A | 0.0000 | |
| 550 | F | A | 0.0000 | |
| 551 | G | A | 0.0000 | |
| 552 | L | A | 0.0416 | |
| 553 | A | A | 0.0000 | |
| 554 | T | A | 0.0875 | |
| 555 | I | A | 0.2170 | |
| 556 | V | A | -0.5590 | |
| 557 | D | A | -1.7954 | |
| 558 | G | A | -0.9025 | |
| 559 | P | A | -0.3182 | |
| 560 | L | A | 0.3211 | |
| 561 | Y | A | 0.8685 | |
| 562 | T | A | 0.3258 | |
| 563 | V | A | -0.0045 | |
| 564 | C | A | 0.0000 | |
| 565 | G | A | -0.6330 | |
| 566 | T | A | -0.5663 | |
| 567 | P | A | -0.2324 | |
| 568 | T | A | -0.2278 | |
| 569 | Y | A | 0.0000 | |
| 570 | V | A | 0.0000 | |
| 571 | A | A | 0.0000 | |
| 572 | P | A | 0.0000 | |
| 573 | E | A | 0.0000 | |
| 574 | I | A | 0.0000 | |
| 575 | I | A | 0.0000 | |
| 576 | A | A | -0.4700 | |
| 577 | E | A | -1.0126 | |
| 578 | T | A | -0.4972 | |
| 579 | G | A | -0.1257 | |
| 580 | Y | A | 0.0000 | |
| 581 | G | A | -0.1367 | |
| 582 | L | A | -0.0714 | |
| 583 | K | A | -0.3067 | |
| 584 | V | A | 0.0000 | |
| 585 | D | A | 0.0000 | |
| 586 | I | A | 0.0000 | |
| 587 | W | A | 0.0000 | |
| 588 | A | A | 0.0000 | |
| 589 | A | A | 0.0000 | |
| 590 | G | A | 0.0000 | |
| 591 | V | A | 0.0000 | |
| 592 | I | A | 0.0000 | |
| 593 | T | A | 0.0000 | |
| 594 | Y | A | 0.0000 | |
| 595 | I | A | 0.0000 | |
| 596 | L | A | 0.0000 | |
| 597 | L | A | 0.0000 | |
| 598 | C | A | 0.0000 | |
| 599 | G | A | 0.0000 | |
| 600 | F | A | 0.0000 | |
| 601 | P | A | -0.2513 | |
| 602 | P | A | -0.7214 | |
| 603 | F | A | 0.0000 | |
| 604 | R | A | -1.2361 | |
| 605 | G | A | -1.2796 | |
| 606 | S | A | -1.1190 | |
| 607 | G | A | -1.6468 | |
| 608 | D | A | -2.5158 | |
| 609 | D | A | -1.4976 | |
| 610 | Q | A | -1.5262 | |
| 611 | E | A | -1.6673 | |
| 612 | V | A | -0.5679 | |
| 613 | L | A | -0.6604 | |
| 614 | F | A | 0.0000 | |
| 615 | D | A | -0.2544 | |
| 616 | Q | A | -0.2592 | |
| 617 | I | A | 0.0000 | |
| 618 | L | A | 0.8859 | |
| 619 | M | A | 0.9184 | |
| 620 | G | A | -0.1461 | |
| 621 | Q | A | -1.1757 | |
| 622 | V | A | -1.2181 | |
| 623 | D | A | -1.9529 | |
| 624 | F | A | -0.7253 | |
| 625 | P | A | -0.6673 | |
| 626 | S | A | -0.9669 | |
| 627 | P | A | -0.8281 | |
| 628 | Y | A | -0.3022 | |
| 629 | W | A | 0.0000 | |
| 630 | D | A | -2.5384 | |
| 631 | N | A | -2.6739 | |
| 632 | V | A | 0.0000 | |
| 633 | S | A | -1.8469 | |
| 634 | D | A | -2.7595 | |
| 635 | S | A | 0.0000 | |
| 636 | A | A | 0.0000 | |
| 637 | K | A | -2.0622 | |
| 638 | E | A | -2.5342 | |
| 639 | L | A | 0.0000 | |
| 640 | I | A | 0.0000 | |
| 641 | N | A | -1.4039 | |
| 642 | M | A | -0.7364 | |
| 643 | M | A | 0.0000 | |
| 644 | L | A | 0.0000 | |
| 645 | L | A | -0.1188 | |
| 646 | V | A | 0.3260 | |
| 647 | N | A | -1.0691 | |
| 648 | V | A | -0.7863 | |
| 649 | D | A | -2.2193 | |
| 650 | Q | A | -1.8708 | |
| 651 | R | A | 0.0000 | |
| 652 | F | A | -0.4526 | |
| 653 | S | A | -0.5370 | |
| 654 | A | A | 0.0000 | |
| 655 | V | A | -0.1512 | |
| 656 | Q | A | -0.9663 | |
| 657 | V | A | 0.0000 | |
| 658 | L | A | -1.1285 | |
| 659 | E | A | -2.3586 | |
| 660 | H | A | 0.0000 | |
| 661 | P | A | -1.9218 | |
| 662 | W | A | 0.0000 | |
| 663 | V | A | 0.0000 | |
| 664 | N | A | -3.0102 | |
| 665 | D | A | -3.6375 | |
| 666 | D | A | -3.4889 | |
| 667 | G | A | -2.2396 | |
| 668 | L | A | -1.3785 | |
| 669 | P | A | 0.0000 | |
| 670 | E | A | -2.7613 | |
| 671 | N | A | -3.4234 | |
| 672 | E | A | -3.4985 | |
| 673 | H | A | -3.2235 | |
| 674 | Q | A | -2.8487 | |
| 675 | L | A | -1.5071 | |
| 676 | S | A | -0.7870 | |
| 677 | V | A | 0.0000 | |
| 678 | A | A | -1.0949 | |
| 679 | G | A | -1.6980 | |
| 680 | K | A | -1.8271 | |
| 681 | I | A | 0.0000 | |
| 682 | K | A | -3.1038 | |
| 683 | K | A | -3.0458 | |
| 684 | H | A | -1.8859 | |
| 685 | F | A | -1.6896 | |
| 686 | N | A | -2.1291 | |
| 687 | T | A | -1.8206 | |
| 688 | G | A | -1.3478 | |
| 689 | P | A | -1.3593 | |
| 690 | K | A | -2.0427 | |
| 691 | P | A | -1.4468 | |
| 692 | S | A | -1.1046 | |
| 693 | S | A | -0.8658 | |
| 694 | T | A | -0.4313 | |
| 695 | A | A | -0.4778 | |
| 696 | A | A | 0.0000 | |
| 697 | G | A | 0.0000 | |
| 698 | V | A | 0.0000 | |
| 699 | S | A | -0.7545 | |
| 700 | V | A | 0.0000 | |
| 701 | I | A | 0.0000 | |
| 702 | A | A | 0.0000 | |
| 703 | T | A | -0.6010 | |
| 704 | T | A | 0.0000 | |
| 705 | A | A | 0.0000 | |
| 706 | L | A | -0.8681 | |
| 707 | D | A | -1.1887 | |
| 708 | K | A | -1.5015 | |
| 709 | E | A | -2.5138 | |
| 710 | R | A | -1.8938 | |
| 711 | Q | A | -1.3510 | |
| 712 | V | A | 0.0000 | |
| 713 | F | A | -0.8792 | |
| 714 | R | A | -1.9754 | |
| 715 | R | A | -3.2981 | |
| 716 | R | A | -2.9005 | |
| 717 | R | A | -3.2292 | |
| 718 | N | A | -2.5409 | |
| 719 | Q | A | -1.4730 | |
| 720 | D | A | -0.8915 | |
| 721 | V | A | -0.0144 | |
| 722 | R | A | -1.3069 | |
| 723 | S | A | -1.3033 | |
| 724 | R | A | -1.7174 | |
| 725 | Y | A | -0.8535 | |
| 726 | K | A | -1.7005 | |
| 727 | A | A | -1.3184 | |
| 728 | Q | A | -1.5422 | |
| 729 | P | A | -1.1143 | |
| 730 | A | A | -0.7073 | |
| 731 | P | A | -0.7715 | |
| 732 | P | A | -0.9334 | |
| 733 | E | A | -1.5014 | |
| 734 | L | A | -0.0815 | |
| 735 | N | A | -1.3921 | |
| 736 | S | A | -1.4652 | |
| 737 | E | A | -2.6780 | |
| 738 | S | A | -2.5392 | |
| 739 | E | A | -2.8564 | |
| 740 | D | A | -2.1638 | |
| 741 | Y | A | -0.1973 | |
| 742 | S | A | -0.4060 | |
| 743 | P | A | -0.4246 | |
| 744 | S | A | -0.5886 | |
| 745 | S | A | -0.9932 | |
| 746 | S | A | -1.4042 | |
| 747 | E | A | -1.6769 | |
| 748 | T | A | -0.5069 | |
| 749 | V | A | 0.3540 | |
| 750 | R | A | -1.1003 | |
| 751 | S | A | -1.0545 | |
| 752 | P | A | -1.3837 | |
| 753 | N | A | -1.6060 | |
| 754 | S | A | -0.6845 | |
| 755 | P | A | 0.3113 | |
| 756 | F | A | 1.7727 |
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 | -1.0503 | 4.8351 | View | CSV | PDB |
| 4.5 | -1.1203 | 4.8351 | View | CSV | PDB |
| 5.0 | -1.2037 | 4.8351 | View | CSV | PDB |
| 5.5 | -1.2843 | 4.8351 | View | CSV | PDB |
| 6.0 | -1.3454 | 4.8351 | View | CSV | PDB |
| 6.5 | -1.3762 | 4.8351 | View | CSV | PDB |
| 7.0 | -1.3781 | 4.8351 | View | CSV | PDB |
| 7.5 | -1.3609 | 4.8351 | View | CSV | PDB |
| 8.0 | -1.3327 | 4.8351 | View | CSV | PDB |
| 8.5 | -1.2956 | 4.8351 | View | CSV | PDB |
| 9.0 | -1.2485 | 4.8351 | 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