| Chain sequence(s) | MSVNSEKSSSSERPEPQQKAPLVPPPPPPPPPPPLPDPVPPEPEEEILGSDDEEQEDPADYCKGGYHPVKIGDLFNGRYHVIRKLGWGHFSTVWLCWDMQGKRFVAMKVVKSAQHYTETALDEIKLLKCVRESDPSDPNKDMVVQLIDDFKISGMNGIHVCMVFEVLGHHLLKWIIKSNYQGLPVRCVKSIIRQVLQGLDYLHSKCKIIHTDIKPENILMCVDGAYVRRMAAEATEWQKAGAPPPSGSAVSTAPQQKPIGKISKNKKKKLKKKQKRQAELLEKRLQEIEELEREAERKILEENTTSAEASSEQDGECQPEVKLKEAELEDTTEEETAKDNGEVEDQEEKEDTEKENTEKDEDDVEQELENIDPTWMESPKANGHIENGLFLLEQQLEDEEDEEDDCANPEEYNLDEPNAESDYTYSSSYEQFNGELPNGQPKSPEFPTPLFSGPLEPVASDSVLSEGSPLTEPEESSPSRDRSRTVSASSTGDLPKTKTRAADLLVNPLDPQNADKIRVKIADLGNACWVHKHFTEDIQTRQYRSIEVLIGAGYSTPADIWSTACMAFELATGDYLFEPHSGEDYSRDEDHIAHIIELLGSIPRHFALSGKYSREFFNRRGELRHITKLKPWSLFDVLVEKYGWPHEDAAQFTDFLIPMLEMVPEKRASAGECLRHPWLNS 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] (00:00:01)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:01)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:01)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:01)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:06)
[INFO] FoldX: Starting FoldX energy minimization (00:00:06)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:21:16)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/21c7fff4ae632c/tmp/folded.pdb (00:21:16)
[INFO] Main: Simulation completed successfully. (00:34:12)
|
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 | 1.3615 | |
| 2 | S | A | 1.0780 | |
| 3 | V | A | 1.2450 | |
| 4 | N | A | -1.0269 | |
| 5 | S | A | -1.9277 | |
| 6 | E | A | -3.1015 | |
| 7 | K | A | -2.7631 | |
| 8 | S | A | -1.6292 | |
| 9 | S | A | -0.8196 | |
| 10 | S | A | -0.8219 | |
| 11 | S | A | -1.6418 | |
| 12 | E | A | -2.9723 | |
| 13 | R | A | -3.2813 | |
| 14 | P | A | -2.4819 | |
| 15 | E | A | -2.8625 | |
| 16 | P | A | -2.1651 | |
| 17 | Q | A | -2.7723 | |
| 18 | Q | A | -2.8306 | |
| 19 | K | A | -2.3987 | |
| 20 | A | A | -0.7476 | |
| 21 | P | A | 0.5209 | |
| 22 | L | A | 1.9825 | |
| 23 | V | A | 2.2489 | |
| 24 | P | A | 0.7557 | |
| 25 | P | A | 0.0196 | |
| 26 | P | A | -0.4296 | |
| 27 | P | A | -0.6956 | |
| 28 | P | A | -0.6940 | |
| 29 | P | A | -0.6984 | |
| 30 | P | A | -0.6993 | |
| 31 | P | A | -0.6971 | |
| 32 | P | A | -0.4187 | |
| 33 | P | A | -0.2377 | |
| 34 | P | A | -0.0546 | |
| 35 | L | A | 0.6951 | |
| 36 | P | A | -0.2287 | |
| 37 | D | A | -1.2279 | |
| 38 | P | A | -0.1912 | |
| 39 | V | A | 0.5814 | |
| 40 | P | A | -0.3789 | |
| 41 | P | A | -1.2315 | |
| 42 | E | A | -2.6653 | |
| 43 | P | A | -2.9210 | |
| 44 | E | A | -3.6943 | |
| 45 | E | A | -3.4512 | |
| 46 | E | A | -2.4131 | |
| 47 | I | A | -0.2207 | |
| 48 | L | A | -0.3373 | |
| 49 | G | A | -0.9486 | |
| 50 | S | A | -1.8972 | |
| 51 | D | A | -3.4254 | |
| 52 | D | A | -2.6562 | |
| 53 | E | A | -3.7595 | |
| 54 | E | A | -4.1154 | |
| 55 | Q | A | -2.7784 | |
| 56 | E | A | 0.0000 | |
| 57 | D | A | -2.5387 | |
| 58 | P | A | -1.2575 | |
| 59 | A | A | -0.7873 | |
| 60 | D | A | -1.3917 | |
| 61 | Y | A | -0.5808 | |
| 62 | C | A | -0.3593 | |
| 63 | K | A | -1.2381 | |
| 64 | G | A | -0.8368 | |
| 65 | G | A | 0.0000 | |
| 66 | Y | A | 0.0000 | |
| 67 | H | A | -0.1479 | |
| 68 | P | A | -0.6212 | |
| 69 | V | A | 0.0000 | |
| 70 | K | A | -1.3544 | |
| 71 | I | A | -0.3769 | |
| 72 | G | A | 0.0000 | |
| 73 | D | A | -0.4088 | |
| 74 | L | A | -0.0921 | |
| 75 | F | A | 0.0000 | |
| 76 | N | A | -1.7329 | |
| 77 | G | A | -1.2457 | |
| 78 | R | A | -1.2439 | |
| 79 | Y | A | 0.0000 | |
| 80 | H | A | 0.0000 | |
| 81 | V | A | 0.0000 | |
| 82 | I | A | 0.0000 | |
| 83 | R | A | -0.0917 | |
| 84 | K | A | 0.0000 | |
| 85 | L | A | 0.6152 | |
| 86 | G | A | -0.1899 | |
| 87 | W | A | 0.0585 | |
| 88 | G | A | 0.0104 | |
| 89 | H | A | -0.4252 | |
| 90 | F | A | 1.4565 | |
| 91 | S | A | 0.0000 | |
| 92 | T | A | 0.0000 | |
| 93 | V | A | 0.4673 | |
| 94 | W | A | 0.0000 | |
| 95 | L | A | 0.0000 | |
| 96 | C | A | 0.0000 | |
| 97 | W | A | 0.0000 | |
| 98 | D | A | 0.0000 | |
| 99 | M | A | -1.4895 | |
| 100 | Q | A | -2.1144 | |
| 101 | G | A | -1.9649 | |
| 102 | K | A | -2.7230 | |
| 103 | R | A | -2.6423 | |
| 104 | F | A | -1.0898 | |
| 105 | V | A | 0.0000 | |
| 106 | A | A | 0.0000 | |
| 107 | M | A | 0.0000 | |
| 108 | K | A | 0.1841 | |
| 109 | V | A | 0.0000 | |
| 110 | V | A | 0.0000 | |
| 111 | K | A | 0.0000 | |
| 112 | S | A | -0.0734 | |
| 113 | A | A | -0.9448 | |
| 114 | Q | A | -1.9128 | |
| 115 | H | A | -2.0375 | |
| 116 | Y | A | -0.6800 | |
| 117 | T | A | -1.1649 | |
| 118 | E | A | -2.4215 | |
| 119 | T | A | -1.3534 | |
| 120 | A | A | 0.0000 | |
| 121 | L | A | -0.9636 | |
| 122 | D | A | -1.6761 | |
| 123 | E | A | 0.0000 | |
| 124 | I | A | 0.0000 | |
| 125 | K | A | -2.0835 | |
| 126 | L | A | 0.0000 | |
| 127 | L | A | 0.0000 | |
| 128 | K | A | -1.9770 | |
| 129 | C | A | -1.7827 | |
| 130 | V | A | 0.0000 | |
| 131 | R | A | -2.0997 | |
| 132 | E | A | -2.5791 | |
| 133 | S | A | -1.9181 | |
| 134 | D | A | -1.6535 | |
| 135 | P | A | -1.6042 | |
| 136 | S | A | -0.9189 | |
| 137 | D | A | -1.1839 | |
| 138 | P | A | -1.2249 | |
| 139 | N | A | -1.4285 | |
| 140 | K | A | -1.9867 | |
| 141 | D | A | -2.2874 | |
| 142 | M | A | 0.0000 | |
| 143 | V | A | 0.0000 | |
| 144 | V | A | 0.0000 | |
| 145 | Q | A | -0.6701 | |
| 146 | L | A | 0.0000 | |
| 147 | I | A | 0.0962 | |
| 148 | D | A | -0.3678 | |
| 149 | D | A | -0.9866 | |
| 150 | F | A | -1.1632 | |
| 151 | K | A | -1.4221 | |
| 152 | I | A | -0.4109 | |
| 153 | S | A | 0.3234 | |
| 154 | G | A | 0.3455 | |
| 155 | M | A | 0.8757 | |
| 156 | N | A | 0.0000 | |
| 157 | G | A | 0.3825 | |
| 158 | I | A | 1.0688 | |
| 159 | H | A | 0.0000 | |
| 160 | V | A | 0.0000 | |
| 161 | C | A | 0.0000 | |
| 162 | M | A | 0.0000 | |
| 163 | V | A | 0.0000 | |
| 164 | F | A | 0.0000 | |
| 165 | E | A | -0.3066 | |
| 166 | V | A | -0.2094 | |
| 167 | L | A | -0.0586 | |
| 168 | G | A | 0.0081 | |
| 169 | H | A | -0.3020 | |
| 170 | H | A | -0.4933 | |
| 171 | L | A | 0.0000 | |
| 172 | L | A | 0.0611 | |
| 173 | K | A | -0.2307 | |
| 174 | W | A | 0.0000 | |
| 175 | I | A | 0.0000 | |
| 176 | I | A | 0.3130 | |
| 177 | K | A | -0.2569 | |
| 178 | S | A | 0.0000 | |
| 179 | N | A | -0.8386 | |
| 180 | Y | A | -0.0279 | |
| 181 | Q | A | -1.1249 | |
| 182 | G | A | -0.5064 | |
| 183 | L | A | 0.0000 | |
| 184 | P | A | -0.7694 | |
| 185 | V | A | -0.5863 | |
| 186 | R | A | -2.2719 | |
| 187 | C | A | 0.0000 | |
| 188 | V | A | 0.0000 | |
| 189 | K | A | -1.2492 | |
| 190 | S | A | 0.0000 | |
| 191 | I | A | 0.0000 | |
| 192 | I | A | 0.0000 | |
| 193 | R | A | -0.9491 | |
| 194 | Q | A | 0.0000 | |
| 195 | V | A | 0.0000 | |
| 196 | L | A | 0.0000 | |
| 197 | Q | A | -0.8149 | |
| 198 | G | A | 0.0000 | |
| 199 | L | A | 0.0000 | |
| 200 | D | A | -1.1152 | |
| 201 | Y | A | 0.0000 | |
| 202 | L | A | 0.0000 | |
| 203 | H | A | -0.9430 | |
| 204 | S | A | -1.1510 | |
| 205 | K | A | -1.8392 | |
| 206 | C | A | 0.0000 | |
| 207 | K | A | -1.7352 | |
| 208 | I | A | 0.0000 | |
| 209 | I | A | 0.0000 | |
| 210 | H | A | 0.0000 | |
| 211 | T | A | 0.0000 | |
| 212 | D | A | 0.0000 | |
| 213 | I | A | 0.0000 | |
| 214 | K | A | -0.4205 | |
| 215 | P | A | 0.0000 | |
| 216 | E | A | -0.9305 | |
| 217 | N | A | -0.8288 | |
| 218 | I | A | 0.0000 | |
| 219 | L | A | -0.2480 | |
| 220 | M | A | 0.0000 | |
| 221 | C | A | -0.5626 | |
| 222 | V | A | -0.4973 | |
| 223 | D | A | -1.5026 | |
| 224 | G | A | -1.4653 | |
| 225 | A | A | -0.9002 | |
| 226 | Y | A | 0.0000 | |
| 227 | V | A | 0.0000 | |
| 228 | R | A | -1.1966 | |
| 229 | R | A | -1.1479 | |
| 230 | M | A | 0.0000 | |
| 231 | A | A | 0.0000 | |
| 232 | A | A | -0.9079 | |
| 233 | E | A | 0.0000 | |
| 234 | A | A | -0.9585 | |
| 235 | T | A | 0.0000 | |
| 236 | E | A | -2.4633 | |
| 237 | W | A | -1.9033 | |
| 238 | Q | A | -2.4643 | |
| 239 | K | A | -3.0114 | |
| 240 | A | A | -1.7535 | |
| 241 | G | A | -1.6071 | |
| 242 | A | A | -1.0978 | |
| 243 | P | A | -0.5212 | |
| 244 | P | A | -0.6009 | |
| 245 | P | A | -0.6292 | |
| 246 | S | A | -1.1144 | |
| 247 | G | A | -1.5484 | |
| 248 | S | A | -1.3837 | |
| 249 | A | A | 0.0000 | |
| 250 | V | A | 0.2973 | |
| 251 | S | A | -0.3528 | |
| 252 | T | A | -0.7530 | |
| 253 | A | A | -1.1854 | |
| 254 | P | A | -1.4068 | |
| 255 | Q | A | -2.3936 | |
| 256 | Q | A | -2.4270 | |
| 257 | K | A | -2.2723 | |
| 258 | P | A | -0.9316 | |
| 259 | I | A | 0.7546 | |
| 260 | G | A | -0.4693 | |
| 261 | K | A | -1.7956 | |
| 262 | I | A | -1.6023 | |
| 263 | S | A | -2.8889 | |
| 264 | K | A | -3.9402 | |
| 265 | N | A | -4.3625 | |
| 266 | K | A | -4.7728 | |
| 267 | K | A | -4.8426 | |
| 268 | K | A | -5.5593 | |
| 269 | K | A | -5.5438 | |
| 270 | L | A | -4.5974 | |
| 271 | K | A | -5.5786 | |
| 272 | K | A | -5.7325 | |
| 273 | K | A | -5.4809 | |
| 274 | Q | A | -4.8055 | |
| 275 | K | A | -5.2040 | |
| 276 | R | A | -5.0370 | |
| 277 | Q | A | -3.7212 | |
| 278 | A | A | -3.6660 | |
| 279 | E | A | -4.0411 | |
| 280 | L | A | -2.5901 | |
| 281 | L | A | -2.1099 | |
| 282 | E | A | -3.2796 | |
| 283 | K | A | -3.0951 | |
| 284 | R | A | -2.3411 | |
| 285 | L | A | -2.3965 | |
| 286 | Q | A | -3.2259 | |
| 287 | E | A | -2.9587 | |
| 288 | I | A | 0.0000 | |
| 289 | E | A | -4.1149 | |
| 290 | E | A | -4.1455 | |
| 291 | L | A | -3.2182 | |
| 292 | E | A | -3.8619 | |
| 293 | R | A | -4.6383 | |
| 294 | E | A | -3.6418 | |
| 295 | A | A | -2.6387 | |
| 296 | E | A | -2.6328 | |
| 297 | R | A | -3.5511 | |
| 298 | K | A | -2.9908 | |
| 299 | I | A | -0.5410 | |
| 300 | L | A | -0.8619 | |
| 301 | E | A | -2.9020 | |
| 302 | E | A | -2.8668 | |
| 303 | N | A | -2.3993 | |
| 304 | T | A | -1.8739 | |
| 305 | T | A | -2.0728 | |
| 306 | S | A | -2.0060 | |
| 307 | A | A | -2.0470 | |
| 308 | E | A | -2.5834 | |
| 309 | A | A | -1.6968 | |
| 310 | S | A | -1.8573 | |
| 311 | S | A | -2.4594 | |
| 312 | E | A | -3.4712 | |
| 313 | Q | A | -3.3388 | |
| 314 | D | A | -3.4888 | |
| 315 | G | A | -2.6058 | |
| 316 | E | A | -2.3852 | |
| 317 | C | A | -0.9537 | |
| 318 | Q | A | -1.7576 | |
| 319 | P | A | -1.2996 | |
| 320 | E | A | -1.5889 | |
| 321 | V | A | 0.3333 | |
| 322 | K | A | -0.9292 | |
| 323 | L | A | -0.3308 | |
| 324 | K | A | -2.1690 | |
| 325 | E | A | -2.6143 | |
| 326 | A | A | -1.7866 | |
| 327 | E | A | -1.7088 | |
| 328 | L | A | -0.5938 | |
| 329 | E | A | -2.4107 | |
| 330 | D | A | -2.5108 | |
| 331 | T | A | -1.6992 | |
| 332 | T | A | -1.8817 | |
| 333 | E | A | -3.1214 | |
| 334 | E | A | -3.6938 | |
| 335 | E | A | -3.1969 | |
| 336 | T | A | -1.7312 | |
| 337 | A | A | -1.7825 | |
| 338 | K | A | -2.8697 | |
| 339 | D | A | -3.3950 | |
| 340 | N | A | -3.2240 | |
| 341 | G | A | -2.2499 | |
| 342 | E | A | -1.8687 | |
| 343 | V | A | -0.5301 | |
| 344 | E | A | -2.5089 | |
| 345 | D | A | -3.2541 | |
| 346 | Q | A | -3.9419 | |
| 347 | E | A | -4.0657 | |
| 348 | E | A | -4.3452 | |
| 349 | K | A | -4.5692 | |
| 350 | E | A | -4.0202 | |
| 351 | D | A | -3.5291 | |
| 352 | T | A | -2.6073 | |
| 353 | E | A | -3.7044 | |
| 354 | K | A | -3.9194 | |
| 355 | E | A | -3.6923 | |
| 356 | N | A | -3.2013 | |
| 357 | T | A | -2.3329 | |
| 358 | E | A | -3.4385 | |
| 359 | K | A | -3.9475 | |
| 360 | D | A | -4.2687 | |
| 361 | E | A | -4.3168 | |
| 362 | D | A | -3.6469 | |
| 363 | D | A | -2.5365 | |
| 364 | V | A | -0.6405 | |
| 365 | E | A | -2.3466 | |
| 366 | Q | A | -2.5511 | |
| 367 | E | A | -2.4939 | |
| 368 | L | A | -0.5163 | |
| 369 | E | A | -1.7841 | |
| 370 | N | A | -1.2346 | |
| 371 | I | A | 0.2735 | |
| 372 | D | A | -1.1286 | |
| 373 | P | A | -0.5811 | |
| 374 | T | A | 0.3682 | |
| 375 | W | A | 1.0125 | |
| 376 | M | A | 0.5325 | |
| 377 | E | A | -1.3358 | |
| 378 | S | A | -1.4275 | |
| 379 | P | A | -1.6058 | |
| 380 | K | A | -2.4220 | |
| 381 | A | A | -1.6716 | |
| 382 | N | A | -1.9759 | |
| 383 | G | A | -1.2738 | |
| 384 | H | A | -1.0285 | |
| 385 | I | A | 0.1078 | |
| 386 | E | A | -1.6505 | |
| 387 | N | A | -1.6602 | |
| 388 | G | A | -0.1420 | |
| 389 | L | A | 2.4211 | |
| 390 | F | A | 3.5560 | |
| 391 | L | A | 3.0218 | |
| 392 | L | A | 1.7448 | |
| 393 | E | A | -1.3598 | |
| 394 | Q | A | -2.0859 | |
| 395 | Q | A | -2.0641 | |
| 396 | L | A | -0.8082 | |
| 397 | E | A | -2.9935 | |
| 398 | D | A | -4.0443 | |
| 399 | E | A | -4.5191 | |
| 400 | E | A | -4.8763 | |
| 401 | D | A | -4.8312 | |
| 402 | E | A | -4.8858 | |
| 403 | E | A | -4.5431 | |
| 404 | D | A | -3.9978 | |
| 405 | D | A | -3.1705 | |
| 406 | C | A | -1.0614 | |
| 407 | A | A | -0.8739 | |
| 408 | N | A | -2.0185 | |
| 409 | P | A | -2.0770 | |
| 410 | E | A | -2.9424 | |
| 411 | E | A | -2.4460 | |
| 412 | Y | A | -0.3362 | |
| 413 | N | A | -0.9304 | |
| 414 | L | A | -0.2587 | |
| 415 | D | A | -2.3492 | |
| 416 | E | A | -2.8473 | |
| 417 | P | A | -2.3787 | |
| 418 | N | A | -2.1994 | |
| 419 | A | A | -1.9384 | |
| 420 | E | A | -2.5235 | |
| 421 | S | A | -1.7287 | |
| 422 | D | A | -1.5574 | |
| 423 | Y | A | 0.4230 | |
| 424 | T | A | 0.4697 | |
| 425 | Y | A | 1.0546 | |
| 426 | S | A | 0.2081 | |
| 427 | S | A | -0.2687 | |
| 428 | S | A | -0.5744 | |
| 429 | Y | A | -0.5052 | |
| 430 | E | A | -1.9494 | |
| 431 | Q | A | -1.3895 | |
| 432 | F | A | -0.0001 | |
| 433 | N | A | -1.3336 | |
| 434 | G | A | -1.1413 | |
| 435 | E | A | -1.6016 | |
| 436 | L | A | -0.1373 | |
| 437 | P | A | -0.8994 | |
| 438 | N | A | -1.8207 | |
| 439 | G | A | -1.7146 | |
| 440 | Q | A | -2.3600 | |
| 441 | P | A | -2.0095 | |
| 442 | K | A | -2.5766 | |
| 443 | S | A | -1.6693 | |
| 444 | P | A | -1.1880 | |
| 445 | E | A | -1.3528 | |
| 446 | F | A | 0.7951 | |
| 447 | P | A | 0.2524 | |
| 448 | T | A | 0.5455 | |
| 449 | P | A | 1.1179 | |
| 450 | L | A | 2.2801 | |
| 451 | F | A | 2.4213 | |
| 452 | S | A | 0.7418 | |
| 453 | G | A | 0.0170 | |
| 454 | P | A | -0.1859 | |
| 455 | L | A | 0.2660 | |
| 456 | E | A | -0.7789 | |
| 457 | P | A | 0.0718 | |
| 458 | V | A | 1.2787 | |
| 459 | A | A | 0.4600 | |
| 460 | S | A | -0.8879 | |
| 461 | D | A | -1.6337 | |
| 462 | S | A | 0.0627 | |
| 463 | V | A | 1.9931 | |
| 464 | L | A | 1.8701 | |
| 465 | S | A | -0.0407 | |
| 466 | E | A | -1.8701 | |
| 467 | G | A | -1.5386 | |
| 468 | S | A | -0.6259 | |
| 469 | P | A | 0.2391 | |
| 470 | L | A | 0.9554 | |
| 471 | T | A | -0.1744 | |
| 472 | E | A | -2.0213 | |
| 473 | P | A | -2.4367 | |
| 474 | E | A | -3.2086 | |
| 475 | E | A | -2.8760 | |
| 476 | S | A | -1.6283 | |
| 477 | S | A | -0.8479 | |
| 478 | P | A | -0.8578 | |
| 479 | S | A | -1.6398 | |
| 480 | R | A | -3.4071 | |
| 481 | D | A | -3.7852 | |
| 482 | R | A | -3.5698 | |
| 483 | S | A | -2.5939 | |
| 484 | R | A | -1.9767 | |
| 485 | T | A | -0.2013 | |
| 486 | V | A | 1.2354 | |
| 487 | S | A | 0.6125 | |
| 488 | A | A | 0.1951 | |
| 489 | S | A | -0.4046 | |
| 490 | S | A | -0.6976 | |
| 491 | T | A | -0.6516 | |
| 492 | G | A | -1.0893 | |
| 493 | D | A | -1.6342 | |
| 494 | L | A | -0.0416 | |
| 495 | P | A | -1.1626 | |
| 496 | K | A | -2.1974 | |
| 497 | T | A | -1.7735 | |
| 498 | K | A | -2.6773 | |
| 499 | T | A | -2.2193 | |
| 500 | R | A | -2.4270 | |
| 501 | A | A | 0.0000 | |
| 502 | A | A | -1.0916 | |
| 503 | D | A | -1.9004 | |
| 504 | L | A | -0.7091 | |
| 505 | L | A | -0.2897 | |
| 506 | V | A | -0.5948 | |
| 507 | N | A | -0.8577 | |
| 508 | P | A | 0.0000 | |
| 509 | L | A | -0.3772 | |
| 510 | D | A | -1.1086 | |
| 511 | P | A | -1.6026 | |
| 512 | Q | A | -2.3034 | |
| 513 | N | A | -2.3618 | |
| 514 | A | A | 0.0000 | |
| 515 | D | A | -3.3406 | |
| 516 | K | A | -3.0439 | |
| 517 | I | A | 0.0000 | |
| 518 | R | A | -1.8945 | |
| 519 | V | A | 0.0000 | |
| 520 | K | A | 0.0000 | |
| 521 | I | A | 0.0000 | |
| 522 | A | A | 0.0000 | |
| 523 | D | A | -1.5802 | |
| 524 | L | A | 0.0000 | |
| 525 | G | A | -0.8031 | |
| 526 | N | A | -0.8339 | |
| 527 | A | A | 0.0000 | |
| 528 | C | A | 0.0000 | |
| 529 | W | A | 0.0000 | |
| 530 | V | A | -0.7888 | |
| 531 | H | A | -1.7957 | |
| 532 | K | A | -2.0592 | |
| 533 | H | A | -1.2171 | |
| 534 | F | A | -0.1111 | |
| 535 | T | A | -0.8471 | |
| 536 | E | A | -2.1653 | |
| 537 | D | A | -1.3681 | |
| 538 | I | A | 0.0000 | |
| 539 | Q | A | 0.0000 | |
| 540 | T | A | 0.0000 | |
| 541 | R | A | -0.9598 | |
| 542 | Q | A | -0.6989 | |
| 543 | Y | A | 0.0000 | |
| 544 | R | A | -0.4545 | |
| 545 | S | A | 0.0000 | |
| 546 | I | A | 0.0000 | |
| 547 | E | A | 0.0000 | |
| 548 | V | A | -0.7104 | |
| 549 | L | A | 0.0000 | |
| 550 | I | A | 0.0000 | |
| 551 | G | A | -1.1638 | |
| 552 | A | A | -0.7681 | |
| 553 | G | A | -1.0696 | |
| 554 | Y | A | 0.0000 | |
| 555 | S | A | -0.5391 | |
| 556 | T | A | -0.4142 | |
| 557 | P | A | -0.7295 | |
| 558 | A | A | 0.0000 | |
| 559 | D | A | 0.0000 | |
| 560 | I | A | 0.0000 | |
| 561 | W | A | 0.0000 | |
| 562 | S | A | 0.0000 | |
| 563 | T | A | 0.0000 | |
| 564 | A | A | 0.0000 | |
| 565 | C | A | 0.0000 | |
| 566 | M | A | 0.0000 | |
| 567 | A | A | 0.0000 | |
| 568 | F | A | 0.0000 | |
| 569 | E | A | 0.0000 | |
| 570 | L | A | 0.0000 | |
| 571 | A | A | 0.0000 | |
| 572 | T | A | 0.0000 | |
| 573 | G | A | 0.0000 | |
| 574 | D | A | -0.8350 | |
| 575 | Y | A | -0.3380 | |
| 576 | L | A | -0.2501 | |
| 577 | F | A | 0.0000 | |
| 578 | E | A | -2.1441 | |
| 579 | P | A | 0.0000 | |
| 580 | H | A | -1.6698 | |
| 581 | S | A | -1.7528 | |
| 582 | G | A | -2.0436 | |
| 583 | E | A | -2.8162 | |
| 584 | D | A | -2.9271 | |
| 585 | Y | A | -2.1560 | |
| 586 | S | A | -1.7899 | |
| 587 | R | A | -1.8233 | |
| 588 | D | A | -1.2568 | |
| 589 | E | A | 0.0000 | |
| 590 | D | A | 0.0000 | |
| 591 | H | A | 0.0000 | |
| 592 | I | A | 0.0000 | |
| 593 | A | A | 0.0000 | |
| 594 | H | A | -0.5563 | |
| 595 | I | A | 0.0000 | |
| 596 | I | A | -0.1667 | |
| 597 | E | A | -0.6363 | |
| 598 | L | A | 0.1222 | |
| 599 | L | A | 0.3151 | |
| 600 | G | A | -0.0647 | |
| 601 | S | A | -0.6319 | |
| 602 | I | A | 0.0000 | |
| 603 | P | A | -1.2398 | |
| 604 | R | A | -3.0601 | |
| 605 | H | A | -1.9640 | |
| 606 | F | A | 0.0000 | |
| 607 | A | A | 0.0000 | |
| 608 | L | A | -1.5857 | |
| 609 | S | A | -1.0482 | |
| 610 | G | A | 0.0000 | |
| 611 | K | A | -2.1621 | |
| 612 | Y | A | -1.6156 | |
| 613 | S | A | 0.0000 | |
| 614 | R | A | -3.3324 | |
| 615 | E | A | -3.1850 | |
| 616 | F | A | 0.0000 | |
| 617 | F | A | 0.0000 | |
| 618 | N | A | -3.0756 | |
| 619 | R | A | -3.5902 | |
| 620 | R | A | -3.5521 | |
| 621 | G | A | -3.1199 | |
| 622 | E | A | -2.5508 | |
| 623 | L | A | 0.0000 | |
| 624 | R | A | -2.7292 | |
| 625 | H | A | -2.4321 | |
| 626 | I | A | -1.2519 | |
| 627 | T | A | -1.4372 | |
| 628 | K | A | -1.9615 | |
| 629 | L | A | -1.1689 | |
| 630 | K | A | -1.9149 | |
| 631 | P | A | -0.9584 | |
| 632 | W | A | -0.3495 | |
| 633 | S | A | -0.0783 | |
| 634 | L | A | 0.0000 | |
| 635 | F | A | -0.6370 | |
| 636 | D | A | -1.2653 | |
| 637 | V | A | -1.0074 | |
| 638 | L | A | 0.0000 | |
| 639 | V | A | -1.7735 | |
| 640 | E | A | -2.7317 | |
| 641 | K | A | -2.5519 | |
| 642 | Y | A | -1.3522 | |
| 643 | G | A | -1.4660 | |
| 644 | W | A | -1.2731 | |
| 645 | P | A | -1.6083 | |
| 646 | H | A | -2.4194 | |
| 647 | E | A | -2.7363 | |
| 648 | D | A | -2.0798 | |
| 649 | A | A | 0.0000 | |
| 650 | A | A | -1.8855 | |
| 651 | Q | A | -2.2552 | |
| 652 | F | A | 0.0000 | |
| 653 | T | A | -1.0661 | |
| 654 | D | A | -1.8501 | |
| 655 | F | A | 0.0000 | |
| 656 | L | A | 0.0000 | |
| 657 | I | A | 0.3327 | |
| 658 | P | A | -0.6498 | |
| 659 | M | A | 0.0000 | |
| 660 | L | A | 0.0000 | |
| 661 | E | A | -0.8287 | |
| 662 | M | A | -0.5552 | |
| 663 | V | A | 0.0000 | |
| 664 | P | A | -1.6136 | |
| 665 | E | A | -2.7308 | |
| 666 | K | A | -2.7165 | |
| 667 | R | A | 0.0000 | |
| 668 | A | A | -1.2794 | |
| 669 | S | A | -1.3258 | |
| 670 | A | A | 0.0000 | |
| 671 | G | A | -1.4868 | |
| 672 | E | A | -2.4879 | |
| 673 | C | A | 0.0000 | |
| 674 | L | A | -1.7035 | |
| 675 | R | A | -2.6795 | |
| 676 | H | A | -2.1049 | |
| 677 | P | A | -1.5113 | |
| 678 | W | A | 0.0000 | |
| 679 | L | A | 0.0000 | |
| 680 | N | A | -1.9946 | |
| 681 | S | A | -1.2756 |
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 | -0.6994 | 6.3959 | View | CSV | PDB |
| 4.5 | -0.8163 | 6.3653 | View | CSV | PDB |
| 5.0 | -0.9677 | 6.3238 | View | CSV | PDB |
| 5.5 | -1.1252 | 6.2783 | View | CSV | PDB |
| 6.0 | -1.259 | 6.2358 | View | CSV | PDB |
| 6.5 | -1.347 | 6.2034 | View | CSV | PDB |
| 7.0 | -1.383 | 6.185 | View | CSV | PDB |
| 7.5 | -1.379 | 6.1771 | View | CSV | PDB |
| 8.0 | -1.3522 | 6.1742 | View | CSV | PDB |
| 8.5 | -1.3115 | 6.1733 | View | CSV | PDB |
| 9.0 | -1.2583 | 6.173 | 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