| Chain sequence(s) | MAEAHQASSLLSSLSSDGAEVELSSPVWQEIYLCALRSWKRHLWRVWNDFLAGVVPATPLSWLFLFSTIQLACLLQLDPSLGLMEKIKELLPDWGGQHHQLQGFLSAAVFASCLWGALIFTLHVALRLLLSHHGWLLEPHGAMSSPTKTWLALVRIFSGRHPRLFSFQRALPRQPVPSAQETVRKYLESVRPVLGDDAFDRATALANDFLRLHAPRLQLYLQLKSWCTSNYVSDWWEEFVYLRSRGSLINSTYYMMDFLYVTPTPLQAARAGNAVHTLLLYRHLLNRQEISPTLLMGMRPLCSAQYERMFNTTRIPGVEKDHLRHLQDSRHVAVFHRGRFFRVGTHSPNGLLSPRALEQQFQDILDDPSPACPLEEHLAALTAAPRSMWAQVRESVKTHAATALEAVEGAAFFVSLDSEPAGLTREDPAASLDAYAHALLAGRGHDRWFDKSFTLIVFSNGKLGLSVEHSWADCPVSGHLWEFTLATECFQLGYATDGHCKGHPDPTLPQPQRLQWDLPEQIQPSISLALRGAKTLSGNIDCHVFPFSHFGKSFIKCCHVSSDSFIQLVLQLAHFRDRGQFCLTYESAMTRLFLEGRTETVRSCTREACQFVRAMDNKETDQHCLALFRVAVDKHQALLKAAMSGQGIDRHLFALYIMSRLLHMQSPFLTQVQSQQWLLSTSQVPVQQTHLIDVHNYPDYVSSGGGFGPAHDHGYGISYIFMGENAITFHISSKKSSTETDSHRLGQHIENALLDVASLFRVGQHFKRQFRGENSDYRYNFLSCKTVDPNTPTSSTNL input PDB |
| Selected Chain(s) | A |
| Distance of aggregation | 10 Å |
| FoldX usage | Yes |
| pH calculations | Yes |
| Dynamic mode | No |
| Automated mutations | No |
| Downloads | Download all the data |
| Simulation log |
[INFO] Logger: Verbosity set to: 2 - [INFO] (00:00:00)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:00)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:00)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:00)
[INFO] PDB-Info: The input structure is globular. Max score is recommended for pH analysis. (00:00:03)
[INFO] FoldX: Starting FoldX energy minimization (00:00:03)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:21:32)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/5583f70bb896d3/tmp/folded.pdb (00:21:32)
[INFO] Main: Simulation completed successfully. (00:25:38)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 0.0000 | |
| 2 | A | A | 0.0000 | |
| 3 | E | A | -0.7352 | |
| 4 | A | A | 0.0000 | |
| 5 | H | A | -1.0037 | |
| 6 | Q | A | -1.1441 | |
| 7 | A | A | 0.0000 | |
| 8 | S | A | -0.5872 | |
| 9 | S | A | -0.5201 | |
| 10 | L | A | -0.5348 | |
| 11 | L | A | 0.0000 | |
| 12 | S | A | -0.3730 | |
| 13 | S | A | -0.7776 | |
| 14 | L | A | -0.5499 | |
| 15 | S | A | -1.1509 | |
| 16 | S | A | -1.4078 | |
| 17 | D | A | -2.4596 | |
| 18 | G | A | -1.7696 | |
| 19 | A | A | -1.2718 | |
| 20 | E | A | -1.4920 | |
| 21 | V | A | 0.4248 | |
| 22 | E | A | -0.7794 | |
| 23 | L | A | 0.6550 | |
| 24 | S | A | 0.2898 | |
| 25 | S | A | -0.2673 | |
| 26 | P | A | -0.2330 | |
| 27 | V | A | 0.0000 | |
| 28 | W | A | 0.7919 | |
| 29 | Q | A | 0.0004 | |
| 30 | E | A | 0.3471 | |
| 31 | I | A | 0.0000 | |
| 32 | Y | A | 1.6149 | |
| 33 | L | A | 1.3776 | |
| 34 | C | A | 0.0000 | |
| 35 | A | A | 1.0035 | |
| 36 | L | A | 0.8371 | |
| 37 | R | A | -0.3796 | |
| 38 | S | A | 0.0000 | |
| 39 | W | A | 0.7924 | |
| 40 | K | A | -0.2237 | |
| 41 | R | A | -0.1210 | |
| 42 | H | A | 0.2668 | |
| 43 | L | A | 1.4282 | |
| 44 | W | A | 1.5197 | |
| 45 | R | A | 1.1344 | |
| 46 | V | A | 2.1294 | |
| 47 | W | A | 2.4432 | |
| 48 | N | A | 0.9729 | |
| 49 | D | A | 0.0000 | |
| 50 | F | A | 2.4484 | |
| 51 | L | A | 2.2273 | |
| 52 | A | A | 0.6502 | |
| 53 | G | A | 1.0161 | |
| 54 | V | A | 0.0000 | |
| 55 | V | A | 0.0454 | |
| 56 | P | A | 0.8890 | |
| 57 | A | A | 0.8084 | |
| 58 | T | A | 1.3682 | |
| 59 | P | A | 1.6703 | |
| 60 | L | A | 2.2968 | |
| 61 | S | A | 1.7683 | |
| 62 | W | A | 1.8368 | |
| 63 | L | A | 2.4857 | |
| 64 | F | A | 2.8208 | |
| 65 | L | A | 1.8650 | |
| 66 | F | A | 0.0000 | |
| 67 | S | A | 1.0754 | |
| 68 | T | A | 1.1432 | |
| 69 | I | A | 0.0000 | |
| 70 | Q | A | 0.9974 | |
| 71 | L | A | 2.1813 | |
| 72 | A | A | 0.0000 | |
| 73 | C | A | 1.5668 | |
| 74 | L | A | 2.5339 | |
| 75 | L | A | 2.4215 | |
| 76 | Q | A | 0.7064 | |
| 77 | L | A | 1.5561 | |
| 78 | D | A | -0.0324 | |
| 79 | P | A | 0.1454 | |
| 80 | S | A | 0.0000 | |
| 81 | L | A | 1.3358 | |
| 82 | G | A | -0.2295 | |
| 83 | L | A | -0.2281 | |
| 84 | M | A | -0.7426 | |
| 85 | E | A | -2.7005 | |
| 86 | K | A | -2.5974 | |
| 87 | I | A | -0.9925 | |
| 88 | K | A | -1.9693 | |
| 89 | E | A | -2.4737 | |
| 90 | L | A | -0.2317 | |
| 91 | L | A | -0.4325 | |
| 92 | P | A | -0.7429 | |
| 93 | D | A | -1.9562 | |
| 94 | W | A | -0.4919 | |
| 95 | G | A | -1.2499 | |
| 96 | G | A | -1.7947 | |
| 97 | Q | A | -2.0996 | |
| 98 | H | A | -1.7640 | |
| 99 | H | A | -2.1693 | |
| 100 | Q | A | -1.6138 | |
| 101 | L | A | -0.3157 | |
| 102 | Q | A | 0.0000 | |
| 103 | G | A | -0.5761 | |
| 104 | F | A | 0.6827 | |
| 105 | L | A | 0.8423 | |
| 106 | S | A | 0.0000 | |
| 107 | A | A | 0.0000 | |
| 108 | A | A | 1.0571 | |
| 109 | V | A | 1.4781 | |
| 110 | F | A | 1.3798 | |
| 111 | A | A | 0.0000 | |
| 112 | S | A | 1.1566 | |
| 113 | C | A | 1.4730 | |
| 114 | L | A | 1.7619 | |
| 115 | W | A | 1.8986 | |
| 116 | G | A | 1.4438 | |
| 117 | A | A | 1.8377 | |
| 118 | L | A | 2.5321 | |
| 119 | I | A | 2.2567 | |
| 120 | F | A | 2.7912 | |
| 121 | T | A | 1.6916 | |
| 122 | L | A | 1.7188 | |
| 123 | H | A | 1.2578 | |
| 124 | V | A | 1.4056 | |
| 125 | A | A | 1.0636 | |
| 126 | L | A | 0.0000 | |
| 127 | R | A | -0.7262 | |
| 128 | L | A | 0.9050 | |
| 129 | L | A | 0.4331 | |
| 130 | L | A | 0.0000 | |
| 131 | S | A | -0.7118 | |
| 132 | H | A | -1.0460 | |
| 133 | H | A | -0.6329 | |
| 134 | G | A | -0.4334 | |
| 135 | W | A | 0.0000 | |
| 136 | L | A | 0.0000 | |
| 137 | L | A | 0.9621 | |
| 138 | E | A | -0.0241 | |
| 139 | P | A | -0.5542 | |
| 140 | H | A | -1.2339 | |
| 141 | G | A | -0.9273 | |
| 142 | A | A | -0.4574 | |
| 143 | M | A | -0.5232 | |
| 144 | S | A | -0.6118 | |
| 145 | S | A | -0.8894 | |
| 146 | P | A | -0.9065 | |
| 147 | T | A | 0.0000 | |
| 148 | K | A | -1.6514 | |
| 149 | T | A | -0.9619 | |
| 150 | W | A | 0.0000 | |
| 151 | L | A | -0.3726 | |
| 152 | A | A | -0.0726 | |
| 153 | L | A | 0.7919 | |
| 154 | V | A | 0.0000 | |
| 155 | R | A | -0.7338 | |
| 156 | I | A | 1.3863 | |
| 157 | F | A | 1.1098 | |
| 158 | S | A | -0.2494 | |
| 159 | G | A | -1.1667 | |
| 160 | R | A | -2.4266 | |
| 161 | H | A | -2.3856 | |
| 162 | P | A | -1.6963 | |
| 163 | R | A | -2.0717 | |
| 164 | L | A | 0.0000 | |
| 165 | F | A | 0.0000 | |
| 166 | S | A | 0.0000 | |
| 167 | F | A | 0.0000 | |
| 168 | Q | A | -0.4351 | |
| 169 | R | A | -0.5107 | |
| 170 | A | A | 0.0000 | |
| 171 | L | A | 0.0000 | |
| 172 | P | A | 0.0000 | |
| 173 | R | A | -1.6457 | |
| 174 | Q | A | 0.0000 | |
| 175 | P | A | -0.5270 | |
| 176 | V | A | -0.1777 | |
| 177 | P | A | -0.6616 | |
| 178 | S | A | -1.0881 | |
| 179 | A | A | 0.0000 | |
| 180 | Q | A | -2.2300 | |
| 181 | E | A | -2.1187 | |
| 182 | T | A | 0.0000 | |
| 183 | V | A | 0.0000 | |
| 184 | R | A | -1.9864 | |
| 185 | K | A | -1.5059 | |
| 186 | Y | A | 0.0000 | |
| 187 | L | A | -0.9521 | |
| 188 | E | A | -1.4359 | |
| 189 | S | A | -0.9281 | |
| 190 | V | A | 0.0000 | |
| 191 | R | A | -1.4214 | |
| 192 | P | A | -1.0698 | |
| 193 | V | A | -0.2842 | |
| 194 | L | A | -0.7116 | |
| 195 | G | A | -1.8745 | |
| 196 | D | A | -3.4727 | |
| 197 | D | A | -3.6993 | |
| 198 | A | A | -2.5243 | |
| 199 | F | A | -2.4532 | |
| 200 | D | A | -3.6174 | |
| 201 | R | A | -3.1866 | |
| 202 | A | A | 0.0000 | |
| 203 | T | A | -1.6261 | |
| 204 | A | A | -1.2882 | |
| 205 | L | A | -1.0587 | |
| 206 | A | A | 0.0000 | |
| 207 | N | A | -1.3351 | |
| 208 | D | A | -1.4815 | |
| 209 | F | A | 0.0000 | |
| 210 | L | A | -1.1854 | |
| 211 | R | A | -1.8045 | |
| 212 | L | A | 0.0156 | |
| 213 | H | A | -0.6028 | |
| 214 | A | A | 0.0000 | |
| 215 | P | A | -0.7078 | |
| 216 | R | A | -0.8152 | |
| 217 | L | A | 0.0000 | |
| 218 | Q | A | -0.1330 | |
| 219 | L | A | 0.6760 | |
| 220 | Y | A | 0.0000 | |
| 221 | L | A | 0.0000 | |
| 222 | Q | A | 0.4071 | |
| 223 | L | A | 0.9299 | |
| 224 | K | A | 0.0000 | |
| 225 | S | A | 0.0000 | |
| 226 | W | A | 1.0993 | |
| 227 | C | A | 1.3070 | |
| 228 | T | A | 0.0000 | |
| 229 | S | A | -0.3504 | |
| 230 | N | A | 0.0000 | |
| 231 | Y | A | 0.0000 | |
| 232 | V | A | 0.0000 | |
| 233 | S | A | 0.0000 | |
| 234 | D | A | -0.5180 | |
| 235 | W | A | 0.0000 | |
| 236 | W | A | 0.0000 | |
| 237 | E | A | -0.6356 | |
| 238 | E | A | 0.0000 | |
| 239 | F | A | 0.0000 | |
| 240 | V | A | 0.0000 | |
| 241 | Y | A | 0.0000 | |
| 242 | L | A | 0.0000 | |
| 243 | R | A | -1.1158 | |
| 244 | S | A | 0.0000 | |
| 245 | R | A | -0.7192 | |
| 246 | G | A | -0.6631 | |
| 247 | S | A | -0.4942 | |
| 248 | L | A | 0.0000 | |
| 249 | I | A | 0.0000 | |
| 250 | N | A | -0.8318 | |
| 251 | S | A | -0.5342 | |
| 252 | T | A | 0.0000 | |
| 253 | Y | A | 0.0000 | |
| 254 | Y | A | 0.0000 | |
| 255 | M | A | 0.0000 | |
| 256 | M | A | 0.0000 | |
| 257 | D | A | 0.0000 | |
| 258 | F | A | 0.0000 | |
| 259 | L | A | 0.0000 | |
| 260 | Y | A | 1.0439 | |
| 261 | V | A | 0.5633 | |
| 262 | T | A | 0.3526 | |
| 263 | P | A | 0.2045 | |
| 264 | T | A | 0.0000 | |
| 265 | P | A | -0.2975 | |
| 266 | L | A | -0.0968 | |
| 267 | Q | A | 0.0000 | |
| 268 | A | A | 0.0000 | |
| 269 | A | A | 0.0000 | |
| 270 | R | A | 0.0000 | |
| 271 | A | A | 0.0000 | |
| 272 | G | A | 0.0000 | |
| 273 | N | A | 0.0000 | |
| 274 | A | A | 0.0000 | |
| 275 | V | A | 0.0000 | |
| 276 | H | A | 0.0434 | |
| 277 | T | A | 0.0000 | |
| 278 | L | A | 0.0000 | |
| 279 | L | A | 0.0000 | |
| 280 | L | A | 0.4069 | |
| 281 | Y | A | 0.0000 | |
| 282 | R | A | 0.0000 | |
| 283 | H | A | -0.8462 | |
| 284 | L | A | -1.0259 | |
| 285 | L | A | 0.0000 | |
| 286 | N | A | -2.5232 | |
| 287 | R | A | -2.5652 | |
| 288 | Q | A | -2.3195 | |
| 289 | E | A | -2.7204 | |
| 290 | I | A | -1.2604 | |
| 291 | S | A | -0.8966 | |
| 292 | P | A | 0.0000 | |
| 293 | T | A | 0.2665 | |
| 294 | L | A | 0.7439 | |
| 295 | L | A | 0.8352 | |
| 296 | M | A | 1.1435 | |
| 297 | G | A | 0.5900 | |
| 298 | M | A | 0.3169 | |
| 299 | R | A | 0.0000 | |
| 300 | P | A | 0.0000 | |
| 301 | L | A | 0.0000 | |
| 302 | C | A | 0.0000 | |
| 303 | S | A | 0.0000 | |
| 304 | A | A | -0.5407 | |
| 305 | Q | A | 0.0000 | |
| 306 | Y | A | 0.0000 | |
| 307 | E | A | -2.0412 | |
| 308 | R | A | -1.5746 | |
| 309 | M | A | 0.0000 | |
| 310 | F | A | 0.0000 | |
| 311 | N | A | 0.0000 | |
| 312 | T | A | 0.0000 | |
| 313 | T | A | 0.0000 | |
| 314 | R | A | 0.0000 | |
| 315 | I | A | 0.0000 | |
| 316 | P | A | 0.0000 | |
| 317 | G | A | -0.6185 | |
| 318 | V | A | 0.3452 | |
| 319 | E | A | -1.3809 | |
| 320 | K | A | -1.2997 | |
| 321 | D | A | 0.0000 | |
| 322 | H | A | -1.0687 | |
| 323 | L | A | -0.5776 | |
| 324 | R | A | -0.7252 | |
| 325 | H | A | -1.2970 | |
| 326 | L | A | -0.8962 | |
| 327 | Q | A | -1.9307 | |
| 328 | D | A | -1.9922 | |
| 329 | S | A | 0.0000 | |
| 330 | R | A | -2.2663 | |
| 331 | H | A | -1.4177 | |
| 332 | V | A | 0.0000 | |
| 333 | A | A | 0.0000 | |
| 334 | V | A | 0.0000 | |
| 335 | F | A | 0.0000 | |
| 336 | H | A | 0.0000 | |
| 337 | R | A | -2.0582 | |
| 338 | G | A | 0.0000 | |
| 339 | R | A | 0.0000 | |
| 340 | F | A | 0.0000 | |
| 341 | F | A | 0.0000 | |
| 342 | R | A | -1.6340 | |
| 343 | V | A | 0.0000 | |
| 344 | G | A | -1.2687 | |
| 345 | T | A | 0.0000 | |
| 346 | H | A | -1.0573 | |
| 347 | S | A | -0.9731 | |
| 348 | P | A | -0.9578 | |
| 349 | N | A | -1.4832 | |
| 350 | G | A | -1.0217 | |
| 351 | L | A | -0.4837 | |
| 352 | L | A | 0.0000 | |
| 353 | S | A | -0.7343 | |
| 354 | P | A | -0.7302 | |
| 355 | R | A | -1.3365 | |
| 356 | A | A | 0.0000 | |
| 357 | L | A | 0.0000 | |
| 358 | E | A | 0.0000 | |
| 359 | Q | A | -1.3052 | |
| 360 | Q | A | 0.0000 | |
| 361 | F | A | 0.0000 | |
| 362 | Q | A | -1.9617 | |
| 363 | D | A | -3.0633 | |
| 364 | I | A | 0.0000 | |
| 365 | L | A | -1.8777 | |
| 366 | D | A | -2.7477 | |
| 367 | D | A | -2.0373 | |
| 368 | P | A | -1.1983 | |
| 369 | S | A | -0.8896 | |
| 370 | P | A | -0.7717 | |
| 371 | A | A | -0.8317 | |
| 372 | C | A | -0.4841 | |
| 373 | P | A | -0.8385 | |
| 374 | L | A | -0.8996 | |
| 375 | E | A | 0.0000 | |
| 376 | E | A | -1.3802 | |
| 377 | H | A | -0.7797 | |
| 378 | L | A | 0.0000 | |
| 379 | A | A | 0.0000 | |
| 380 | A | A | 0.0000 | |
| 381 | L | A | 0.0000 | |
| 382 | T | A | 0.0000 | |
| 383 | A | A | 0.0000 | |
| 384 | A | A | 0.0000 | |
| 385 | P | A | -0.1393 | |
| 386 | R | A | 0.0000 | |
| 387 | S | A | -0.2293 | |
| 388 | M | A | 0.0090 | |
| 389 | W | A | 0.0000 | |
| 390 | A | A | -0.7767 | |
| 391 | Q | A | -1.3012 | |
| 392 | V | A | -1.3018 | |
| 393 | R | A | -1.7027 | |
| 394 | E | A | -2.6532 | |
| 395 | S | A | -1.7560 | |
| 396 | V | A | 0.0000 | |
| 397 | K | A | -1.8657 | |
| 398 | T | A | -1.5305 | |
| 399 | H | A | -1.7752 | |
| 400 | A | A | 0.0000 | |
| 401 | A | A | -1.2355 | |
| 402 | T | A | -0.7709 | |
| 403 | A | A | 0.0000 | |
| 404 | L | A | 0.0000 | |
| 405 | E | A | -0.9929 | |
| 406 | A | A | 0.0000 | |
| 407 | V | A | 0.0000 | |
| 408 | E | A | 0.0000 | |
| 409 | G | A | 0.0000 | |
| 410 | A | A | 0.0000 | |
| 411 | A | A | 0.0000 | |
| 412 | F | A | 0.0000 | |
| 413 | F | A | 0.0000 | |
| 414 | V | A | 0.0000 | |
| 415 | S | A | 0.0000 | |
| 416 | L | A | 0.0000 | |
| 417 | D | A | 0.0000 | |
| 418 | S | A | -1.4629 | |
| 419 | E | A | -2.0904 | |
| 420 | P | A | -1.3435 | |
| 421 | A | A | -0.6010 | |
| 422 | G | A | 0.0000 | |
| 423 | L | A | -0.2220 | |
| 424 | T | A | -1.5742 | |
| 425 | R | A | -3.1300 | |
| 426 | E | A | -3.4067 | |
| 427 | D | A | -2.8878 | |
| 428 | P | A | -1.8020 | |
| 429 | A | A | -1.0369 | |
| 430 | A | A | -0.6983 | |
| 431 | S | A | -0.9681 | |
| 432 | L | A | 0.0000 | |
| 433 | D | A | -0.4245 | |
| 434 | A | A | -0.1548 | |
| 435 | Y | A | 0.0000 | |
| 436 | A | A | 0.0000 | |
| 437 | H | A | -0.5091 | |
| 438 | A | A | -0.5090 | |
| 439 | L | A | 0.0000 | |
| 440 | L | A | 0.0000 | |
| 441 | A | A | 0.0000 | |
| 442 | G | A | 0.0000 | |
| 443 | R | A | -1.1796 | |
| 444 | G | A | 0.0000 | |
| 445 | H | A | -0.9770 | |
| 446 | D | A | 0.0000 | |
| 447 | R | A | 0.0000 | |
| 448 | W | A | 0.0000 | |
| 449 | F | A | 0.0000 | |
| 450 | D | A | 0.0000 | |
| 451 | K | A | 0.0000 | |
| 452 | S | A | 0.0000 | |
| 453 | F | A | 0.0000 | |
| 454 | T | A | 0.0000 | |
| 455 | L | A | 0.0000 | |
| 456 | I | A | 0.0000 | |
| 457 | V | A | 0.0000 | |
| 458 | F | A | 0.0000 | |
| 459 | S | A | -0.9592 | |
| 460 | N | A | -0.9339 | |
| 461 | G | A | 0.0000 | |
| 462 | K | A | 0.0000 | |
| 463 | L | A | 0.0000 | |
| 464 | G | A | 0.0000 | |
| 465 | L | A | 0.0000 | |
| 466 | S | A | 0.0000 | |
| 467 | V | A | 0.0000 | |
| 468 | E | A | 0.0000 | |
| 469 | H | A | -0.1785 | |
| 470 | S | A | 0.0000 | |
| 471 | W | A | 0.0000 | |
| 472 | A | A | 0.0000 | |
| 473 | D | A | 0.0000 | |
| 474 | C | A | 0.1110 | |
| 475 | P | A | -0.0226 | |
| 476 | V | A | 0.0000 | |
| 477 | S | A | 0.0000 | |
| 478 | G | A | -0.1317 | |
| 479 | H | A | 0.0000 | |
| 480 | L | A | 0.0000 | |
| 481 | W | A | 0.0000 | |
| 482 | E | A | -0.1908 | |
| 483 | F | A | 0.2595 | |
| 484 | T | A | 0.0000 | |
| 485 | L | A | 0.0000 | |
| 486 | A | A | 0.0000 | |
| 487 | T | A | 0.0000 | |
| 488 | E | A | 0.0000 | |
| 489 | C | A | 0.3307 | |
| 490 | F | A | 0.5555 | |
| 491 | Q | A | -0.6219 | |
| 492 | L | A | -0.3788 | |
| 493 | G | A | -0.3055 | |
| 494 | Y | A | -0.8718 | |
| 495 | A | A | -1.2516 | |
| 496 | T | A | -1.1862 | |
| 497 | D | A | -2.0429 | |
| 498 | G | A | -1.2157 | |
| 499 | H | A | -1.4502 | |
| 500 | C | A | 0.0000 | |
| 501 | K | A | -2.4115 | |
| 502 | G | A | -1.9841 | |
| 503 | H | A | -1.9347 | |
| 504 | P | A | -1.3879 | |
| 505 | D | A | -1.2669 | |
| 506 | P | A | -0.8901 | |
| 507 | T | A | -0.5258 | |
| 508 | L | A | -0.5841 | |
| 509 | P | A | -1.0214 | |
| 510 | Q | A | -2.0803 | |
| 511 | P | A | -1.8794 | |
| 512 | Q | A | -1.8996 | |
| 513 | R | A | -1.5800 | |
| 514 | L | A | 0.0000 | |
| 515 | Q | A | -1.8211 | |
| 516 | W | A | 0.0000 | |
| 517 | D | A | -2.4078 | |
| 518 | L | A | -1.8704 | |
| 519 | P | A | -1.9366 | |
| 520 | E | A | -2.9059 | |
| 521 | Q | A | -2.3803 | |
| 522 | I | A | 0.0000 | |
| 523 | Q | A | -1.7740 | |
| 524 | P | A | -0.7804 | |
| 525 | S | A | -0.5079 | |
| 526 | I | A | 0.0000 | |
| 527 | S | A | -0.1330 | |
| 528 | L | A | 0.4828 | |
| 529 | A | A | 0.0000 | |
| 530 | L | A | -0.9697 | |
| 531 | R | A | -1.9284 | |
| 532 | G | A | -1.2975 | |
| 533 | A | A | 0.0000 | |
| 534 | K | A | -2.3583 | |
| 535 | T | A | -1.5077 | |
| 536 | L | A | -0.9665 | |
| 537 | S | A | 0.0000 | |
| 538 | G | A | -1.4781 | |
| 539 | N | A | -1.5980 | |
| 540 | I | A | 0.0000 | |
| 541 | D | A | -1.4503 | |
| 542 | C | A | -0.7357 | |
| 543 | H | A | 0.0000 | |
| 544 | V | A | 0.0000 | |
| 545 | F | A | 0.0000 | |
| 546 | P | A | -0.2531 | |
| 547 | F | A | 0.0000 | |
| 548 | S | A | -0.6353 | |
| 549 | H | A | -0.6066 | |
| 550 | F | A | 0.0000 | |
| 551 | G | A | 0.0000 | |
| 552 | K | A | -1.5449 | |
| 553 | S | A | -0.9464 | |
| 554 | F | A | 0.0000 | |
| 555 | I | A | 0.0000 | |
| 556 | K | A | -2.0844 | |
| 557 | C | A | -0.8873 | |
| 558 | C | A | 0.0000 | |
| 559 | H | A | -1.6908 | |
| 560 | V | A | -1.3863 | |
| 561 | S | A | -1.0602 | |
| 562 | S | A | -0.7061 | |
| 563 | D | A | -0.2977 | |
| 564 | S | A | 0.0000 | |
| 565 | F | A | 0.0000 | |
| 566 | I | A | 0.0000 | |
| 567 | Q | A | 0.0000 | |
| 568 | L | A | 0.0000 | |
| 569 | V | A | 0.0000 | |
| 570 | L | A | 0.0000 | |
| 571 | Q | A | 0.0000 | |
| 572 | L | A | 0.0000 | |
| 573 | A | A | 0.0000 | |
| 574 | H | A | 0.0000 | |
| 575 | F | A | -1.1573 | |
| 576 | R | A | -1.4519 | |
| 577 | D | A | -1.5111 | |
| 578 | R | A | -1.3586 | |
| 579 | G | A | -1.3225 | |
| 580 | Q | A | -1.4245 | |
| 581 | F | A | -0.3524 | |
| 582 | C | A | 0.0000 | |
| 583 | L | A | 0.0000 | |
| 584 | T | A | 0.0000 | |
| 585 | Y | A | 0.0000 | |
| 586 | E | A | 0.0000 | |
| 587 | S | A | -0.0392 | |
| 588 | A | A | 0.0000 | |
| 589 | M | A | 0.2204 | |
| 590 | T | A | 0.0000 | |
| 591 | R | A | 0.0000 | |
| 592 | L | A | 0.0000 | |
| 593 | F | A | 0.0000 | |
| 594 | L | A | -0.5379 | |
| 595 | E | A | -0.5250 | |
| 596 | G | A | 0.0000 | |
| 597 | R | A | 0.0000 | |
| 598 | T | A | 0.0695 | |
| 599 | E | A | 0.0000 | |
| 600 | T | A | 0.0000 | |
| 601 | V | A | 0.0000 | |
| 602 | R | A | 0.0000 | |
| 603 | S | A | 0.0000 | |
| 604 | C | A | 0.0000 | |
| 605 | T | A | 0.0000 | |
| 606 | R | A | -2.4460 | |
| 607 | E | A | -1.4618 | |
| 608 | A | A | 0.0000 | |
| 609 | C | A | 0.0000 | |
| 610 | Q | A | -1.6127 | |
| 611 | F | A | 0.0000 | |
| 612 | V | A | 0.0000 | |
| 613 | R | A | -3.0812 | |
| 614 | A | A | 0.0000 | |
| 615 | M | A | -2.8962 | |
| 616 | D | A | -3.3689 | |
| 617 | N | A | -3.6510 | |
| 618 | K | A | -4.0497 | |
| 619 | E | A | -4.0279 | |
| 620 | T | A | -2.7162 | |
| 621 | D | A | -3.0638 | |
| 622 | Q | A | -2.3408 | |
| 623 | H | A | -1.7366 | |
| 624 | C | A | 0.0000 | |
| 625 | L | A | -0.6755 | |
| 626 | A | A | -0.3729 | |
| 627 | L | A | -0.2630 | |
| 628 | F | A | 0.0000 | |
| 629 | R | A | -0.7906 | |
| 630 | V | A | 0.4897 | |
| 631 | A | A | 0.0000 | |
| 632 | V | A | 0.0000 | |
| 633 | D | A | -1.6446 | |
| 634 | K | A | -1.0541 | |
| 635 | H | A | 0.0000 | |
| 636 | Q | A | -0.6196 | |
| 637 | A | A | -0.2445 | |
| 638 | L | A | -0.1365 | |
| 639 | L | A | -0.1352 | |
| 640 | K | A | 0.0700 | |
| 641 | A | A | -0.0607 | |
| 642 | A | A | 0.0000 | |
| 643 | M | A | 0.0000 | |
| 644 | S | A | -0.2939 | |
| 645 | G | A | 0.0000 | |
| 646 | Q | A | -0.8651 | |
| 647 | G | A | -0.4799 | |
| 648 | I | A | 0.0000 | |
| 649 | D | A | 0.0000 | |
| 650 | R | A | 0.0000 | |
| 651 | H | A | 0.0000 | |
| 652 | L | A | 0.0000 | |
| 653 | F | A | 0.0000 | |
| 654 | A | A | 0.0000 | |
| 655 | L | A | 0.0000 | |
| 656 | Y | A | -0.0638 | |
| 657 | I | A | 0.0000 | |
| 658 | M | A | 0.0000 | |
| 659 | S | A | 0.0000 | |
| 660 | R | A | -0.8461 | |
| 661 | L | A | 0.0000 | |
| 662 | L | A | 0.0000 | |
| 663 | H | A | -1.4441 | |
| 664 | M | A | -0.8174 | |
| 665 | Q | A | -1.4312 | |
| 666 | S | A | 0.0000 | |
| 667 | P | A | -0.5425 | |
| 668 | F | A | 0.0000 | |
| 669 | L | A | 0.0000 | |
| 670 | T | A | -0.4422 | |
| 671 | Q | A | -0.3424 | |
| 672 | V | A | 0.0000 | |
| 673 | Q | A | 0.0000 | |
| 674 | S | A | -0.6792 | |
| 675 | Q | A | 0.0000 | |
| 676 | Q | A | -1.5162 | |
| 677 | W | A | 0.0000 | |
| 678 | L | A | -0.5630 | |
| 679 | L | A | 0.0000 | |
| 680 | S | A | 0.0000 | |
| 681 | T | A | 0.0000 | |
| 682 | S | A | -0.1262 | |
| 683 | Q | A | -0.2486 | |
| 684 | V | A | 0.0672 | |
| 685 | P | A | -0.0459 | |
| 686 | V | A | -0.0749 | |
| 687 | Q | A | -0.5494 | |
| 688 | Q | A | -0.5883 | |
| 689 | T | A | -0.4803 | |
| 690 | H | A | -0.8101 | |
| 691 | L | A | 0.4173 | |
| 692 | I | A | -0.0241 | |
| 693 | D | A | -1.1482 | |
| 694 | V | A | -1.2848 | |
| 695 | H | A | -1.9370 | |
| 696 | N | A | -1.7670 | |
| 697 | Y | A | -0.7489 | |
| 698 | P | A | -1.2174 | |
| 699 | D | A | -1.0844 | |
| 700 | Y | A | -0.2784 | |
| 701 | V | A | 0.0000 | |
| 702 | S | A | -0.0101 | |
| 703 | S | A | 0.0000 | |
| 704 | G | A | 0.0000 | |
| 705 | G | A | 0.0000 | |
| 706 | G | A | 0.0000 | |
| 707 | F | A | 0.2299 | |
| 708 | G | A | -0.3773 | |
| 709 | P | A | 0.0000 | |
| 710 | A | A | -0.9600 | |
| 711 | H | A | -1.6521 | |
| 712 | D | A | -2.6913 | |
| 713 | H | A | -2.2672 | |
| 714 | G | A | 0.0000 | |
| 715 | Y | A | 0.0000 | |
| 716 | G | A | 0.0000 | |
| 717 | I | A | 0.0000 | |
| 718 | S | A | 0.0000 | |
| 719 | Y | A | 0.0000 | |
| 720 | I | A | 0.0000 | |
| 721 | F | A | 0.0000 | |
| 722 | M | A | 0.0000 | |
| 723 | G | A | -1.3845 | |
| 724 | E | A | -2.1616 | |
| 725 | N | A | -1.2630 | |
| 726 | A | A | -0.9550 | |
| 727 | I | A | 0.0000 | |
| 728 | T | A | 0.0000 | |
| 729 | F | A | 0.0000 | |
| 730 | H | A | 0.0000 | |
| 731 | I | A | 0.0000 | |
| 732 | S | A | 0.0000 | |
| 733 | S | A | 0.0000 | |
| 734 | K | A | 0.0000 | |
| 735 | K | A | -2.7224 | |
| 736 | S | A | -1.8635 | |
| 737 | S | A | 0.0000 | |
| 738 | T | A | -1.3334 | |
| 739 | E | A | -2.2397 | |
| 740 | T | A | 0.0000 | |
| 741 | D | A | -2.1763 | |
| 742 | S | A | 0.0000 | |
| 743 | H | A | -2.0244 | |
| 744 | R | A | -2.0461 | |
| 745 | L | A | 0.0000 | |
| 746 | G | A | 0.0000 | |
| 747 | Q | A | -2.1083 | |
| 748 | H | A | -1.5285 | |
| 749 | I | A | 0.0000 | |
| 750 | E | A | -1.3157 | |
| 751 | N | A | -1.0811 | |
| 752 | A | A | 0.0000 | |
| 753 | L | A | 0.0000 | |
| 754 | L | A | 0.0000 | |
| 755 | D | A | -0.9758 | |
| 756 | V | A | 0.0000 | |
| 757 | A | A | 0.0000 | |
| 758 | S | A | 0.0000 | |
| 759 | L | A | -1.2187 | |
| 760 | F | A | 0.0000 | |
| 761 | R | A | -1.8978 | |
| 762 | V | A | -0.6847 | |
| 763 | G | A | 0.0000 | |
| 764 | Q | A | -1.5696 | |
| 765 | H | A | -1.3822 | |
| 766 | F | A | -0.9621 | |
| 767 | K | A | -1.9014 | |
| 768 | R | A | -2.8203 | |
| 769 | Q | A | -2.1819 | |
| 770 | F | A | -1.0677 | |
| 771 | R | A | -2.7453 | |
| 772 | G | A | -2.5650 | |
| 773 | E | A | -3.5301 | |
| 774 | N | A | -2.5429 | |
| 775 | S | A | -1.9890 | |
| 776 | D | A | -2.0538 | |
| 777 | Y | A | -0.7364 | |
| 778 | R | A | -1.3474 | |
| 779 | Y | A | 0.1352 | |
| 780 | N | A | 0.0290 | |
| 781 | F | A | 1.6631 | |
| 782 | L | A | 1.2950 | |
| 783 | S | A | 0.3549 | |
| 784 | C | A | 0.2591 | |
| 785 | K | A | -0.9966 | |
| 786 | T | A | -0.1457 | |
| 787 | V | A | 0.6850 | |
| 788 | D | A | -0.9328 | |
| 789 | P | A | -0.9257 | |
| 790 | N | A | -1.5528 | |
| 791 | T | A | -0.8780 | |
| 792 | P | A | -0.9202 | |
| 793 | T | A | -0.5877 | |
| 794 | S | A | -0.5762 | |
| 795 | S | A | -0.5546 | |
| 796 | T | A | -0.4916 | |
| 797 | N | A | -0.6186 | |
| 798 | L | A | 0.8812 |
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 | -0.2429 | 6.087 | View | CSV | PDB |
| 4.5 | -0.287 | 6.0929 | View | CSV | PDB |
| 5.0 | -0.339 | 6.106 | View | CSV | PDB |
| 5.5 | -0.3899 | 6.1267 | View | CSV | PDB |
| 6.0 | -0.4319 | 6.1475 | View | CSV | PDB |
| 6.5 | -0.461 | 6.1608 | View | CSV | PDB |
| 7.0 | -0.4797 | 6.1667 | View | CSV | PDB |
| 7.5 | -0.4928 | 6.1689 | View | CSV | PDB |
| 8.0 | -0.5023 | 6.1696 | View | CSV | PDB |
| 8.5 | -0.5068 | 6.1698 | View | CSV | PDB |
| 9.0 | -0.5038 | 6.1699 | 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