| Chain sequence(s) | MSSARTPLPTLNERDTEQPTLGHLDSKPSSKSNMLRGRNSATSADEQPHIGNYRLLKTIGKGNFAKVKLARHILTGKEVAVKIIDKTQLNSSSLQKLFREVRIMKVLNHPNIVKLFEVIETEKTLYLVMEYASGGEVFDYLVAHGRMKEKEARAKFRQIVSAVQYCHQKFIVHRDLKAENLLLDADMNIKIADFGFSNEFTFGNKLDTFCGSPPYAAPELFQGKKIDGPEVDVWSLGVILYTLVSGSLPFDGQNLKELRERVLRGKYRIPFYMSTDCENLLKKFLILNPSKRGTLEQIMKDRWMNVGHEDDELKPYVEPLPDYKDPRRTELMVSMGYTREEIQDSLVGQRYNEVMATYLLLGYKSSELEGDTITLKPRPSADLTNSSAPSPSHKVQRSVSANPKQRRSSDQAVPAIPTSNSYSKKTQSNNAENKRPEEETGRKASSTAKVPASPLPGLDRKKTTPAPSTNSVLSTSTNRSRNSPLLDRASLGQASIQNGKDSLTMPGSRASTASASAAVSAARPRQHQKSMSASVHPNKASGLPPTESNCEVPRPSTAPQRVPVASPSAHNISSSSGAPDRTNFPRGVSSRSTFHAGQLRQVRDQQNLPYGVTPASPSGHSQGRRGASGSIFSKFTSKFVRRNLNEPESKDRVETLRPHVVGSGGTDKDKEEFREAKPRSLRFTWSMKTTSSMEPNEMMREIRKVLDANSCQSELHERYMLLCVHGTPGHENFVQWEMEVCKLPRLSLNGVRFKRISGTSMAFKNIASKIANELKL 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 (00:17:30)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/4d1205c40230e6/tmp/folded.pdb (00:17:30)
[INFO] Main: Simulation completed successfully. (00:31:10)
|
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 | 0.9044 | |
| 2 | S | A | 0.0184 | |
| 3 | S | A | -0.4953 | |
| 4 | A | A | -1.0032 | |
| 5 | R | A | -1.8095 | |
| 6 | T | A | -0.7288 | |
| 7 | P | A | -0.0066 | |
| 8 | L | A | 1.0698 | |
| 9 | P | A | 0.7376 | |
| 10 | T | A | 0.6154 | |
| 11 | L | A | 0.4014 | |
| 12 | N | A | -1.7893 | |
| 13 | E | A | -3.3870 | |
| 14 | R | A | -3.8994 | |
| 15 | D | A | -3.5108 | |
| 16 | T | A | -2.4575 | |
| 17 | E | A | -2.8763 | |
| 18 | Q | A | -2.2366 | |
| 19 | P | A | -1.0521 | |
| 20 | T | A | 0.2081 | |
| 21 | L | A | 0.9958 | |
| 22 | G | A | 0.2601 | |
| 23 | H | A | -0.4814 | |
| 24 | L | A | -0.1088 | |
| 25 | D | A | -1.5721 | |
| 26 | S | A | -1.6053 | |
| 27 | K | A | -2.3184 | |
| 28 | P | A | -1.3842 | |
| 29 | S | A | -1.2032 | |
| 30 | S | A | -1.2360 | |
| 31 | K | A | -2.2243 | |
| 32 | S | A | -1.4893 | |
| 33 | N | A | -0.8670 | |
| 34 | M | A | 0.7286 | |
| 35 | L | A | 0.7741 | |
| 36 | R | A | -1.5454 | |
| 37 | G | A | -2.2856 | |
| 38 | R | A | -3.1353 | |
| 39 | N | A | -2.3776 | |
| 40 | S | A | -1.2518 | |
| 41 | A | A | -0.7121 | |
| 42 | T | A | -0.5896 | |
| 43 | S | A | -0.9018 | |
| 44 | A | A | -1.4614 | |
| 45 | D | A | -3.0945 | |
| 46 | E | A | -3.3516 | |
| 47 | Q | A | -2.9537 | |
| 48 | P | A | -1.9408 | |
| 49 | H | A | -1.9012 | |
| 50 | I | A | -0.6397 | |
| 51 | G | A | -0.7056 | |
| 52 | N | A | 0.0000 | |
| 53 | Y | A | 0.0000 | |
| 54 | R | A | -2.2351 | |
| 55 | L | A | 0.0000 | |
| 56 | L | A | -1.3418 | |
| 57 | K | A | -1.5814 | |
| 58 | T | A | -0.9988 | |
| 59 | I | A | -0.5375 | |
| 60 | G | A | -0.9982 | |
| 61 | K | A | -1.6802 | |
| 62 | G | A | -1.5179 | |
| 63 | N | A | -1.5192 | |
| 64 | F | A | -0.4725 | |
| 65 | A | A | -0.8510 | |
| 66 | K | A | -1.2333 | |
| 67 | V | A | -0.5996 | |
| 68 | K | A | -0.7236 | |
| 69 | L | A | -0.6350 | |
| 70 | A | A | 0.0000 | |
| 71 | R | A | -1.5492 | |
| 72 | H | A | 0.0000 | |
| 73 | I | A | -0.6638 | |
| 74 | L | A | 0.0000 | |
| 75 | T | A | 0.0000 | |
| 76 | G | A | -0.4974 | |
| 77 | K | A | -1.1199 | |
| 78 | E | A | -1.3190 | |
| 79 | V | A | 0.0000 | |
| 80 | A | A | 0.0000 | |
| 81 | V | A | 0.0000 | |
| 82 | K | A | 0.0000 | |
| 83 | I | A | -0.0215 | |
| 84 | I | A | 0.0000 | |
| 85 | D | A | -1.4164 | |
| 86 | K | A | -1.8839 | |
| 87 | T | A | -1.6591 | |
| 88 | Q | A | -1.7628 | |
| 89 | L | A | -1.2892 | |
| 90 | N | A | -1.8511 | |
| 91 | S | A | -1.2566 | |
| 92 | S | A | -1.0764 | |
| 93 | S | A | -0.9030 | |
| 94 | L | A | -0.7949 | |
| 95 | Q | A | -1.2427 | |
| 96 | K | A | -1.1032 | |
| 97 | L | A | 0.0000 | |
| 98 | F | A | 0.5910 | |
| 99 | R | A | -0.7227 | |
| 100 | E | A | 0.0000 | |
| 101 | V | A | -0.2267 | |
| 102 | R | A | -1.4690 | |
| 103 | I | A | 0.0000 | |
| 104 | M | A | 0.0000 | |
| 105 | K | A | -1.0162 | |
| 106 | V | A | 0.2423 | |
| 107 | L | A | 0.0000 | |
| 108 | N | A | -0.5531 | |
| 109 | H | A | 0.0000 | |
| 110 | P | A | -0.5399 | |
| 111 | N | A | 0.0000 | |
| 112 | I | A | 0.0000 | |
| 113 | V | A | 0.0000 | |
| 114 | K | A | -0.4877 | |
| 115 | L | A | 0.0000 | |
| 116 | F | A | 0.0000 | |
| 117 | E | A | 0.0000 | |
| 118 | V | A | -0.3715 | |
| 119 | I | A | -0.5577 | |
| 120 | E | A | -2.2841 | |
| 121 | T | A | -2.3261 | |
| 122 | E | A | -3.1639 | |
| 123 | K | A | -3.2697 | |
| 124 | T | A | -2.0921 | |
| 125 | L | A | 0.0000 | |
| 126 | Y | A | -0.1498 | |
| 127 | L | A | 0.0000 | |
| 128 | V | A | 0.0000 | |
| 129 | M | A | 0.0414 | |
| 130 | E | A | 0.0000 | |
| 131 | Y | A | 0.0182 | |
| 132 | A | A | -0.1857 | |
| 133 | S | A | -0.4820 | |
| 134 | G | A | -0.6479 | |
| 135 | G | A | -0.0069 | |
| 136 | E | A | 0.0000 | |
| 137 | V | A | 0.0000 | |
| 138 | F | A | 0.0000 | |
| 139 | D | A | 0.0000 | |
| 140 | Y | A | -0.0000 | |
| 141 | L | A | 0.0000 | |
| 142 | V | A | -0.5159 | |
| 143 | A | A | -0.3501 | |
| 144 | H | A | -0.8334 | |
| 145 | G | A | -1.0439 | |
| 146 | R | A | -1.4381 | |
| 147 | M | A | 0.0000 | |
| 148 | K | A | -2.6765 | |
| 149 | E | A | -2.0392 | |
| 150 | K | A | -2.6080 | |
| 151 | E | A | -2.1516 | |
| 152 | A | A | 0.0000 | |
| 153 | R | A | 0.0000 | |
| 154 | A | A | -0.9692 | |
| 155 | K | A | -0.7793 | |
| 156 | F | A | 0.0000 | |
| 157 | R | A | 0.0000 | |
| 158 | Q | A | -0.4104 | |
| 159 | I | A | 0.0000 | |
| 160 | V | A | 0.0000 | |
| 161 | S | A | -0.4761 | |
| 162 | A | A | 0.0000 | |
| 163 | V | A | 0.0000 | |
| 164 | Q | A | 0.0000 | |
| 165 | Y | A | 0.0000 | |
| 166 | C | A | 0.0000 | |
| 167 | H | A | -0.6585 | |
| 168 | Q | A | -1.3216 | |
| 169 | K | A | -0.7505 | |
| 170 | F | A | 0.2097 | |
| 171 | I | A | 0.0000 | |
| 172 | V | A | 0.0000 | |
| 173 | H | A | 0.0000 | |
| 174 | R | A | 0.0032 | |
| 175 | D | A | 0.0000 | |
| 176 | L | A | 0.0000 | |
| 177 | K | A | -0.3588 | |
| 178 | A | A | 0.0000 | |
| 179 | E | A | -0.4909 | |
| 180 | N | A | 0.0000 | |
| 181 | L | A | 0.0000 | |
| 182 | L | A | 0.1698 | |
| 183 | L | A | 0.0000 | |
| 184 | D | A | -0.7670 | |
| 185 | A | A | -1.5449 | |
| 186 | D | A | -2.1470 | |
| 187 | M | A | -1.0242 | |
| 188 | N | A | -0.9414 | |
| 189 | I | A | 0.0000 | |
| 190 | K | A | 0.0000 | |
| 191 | I | A | 0.0000 | |
| 192 | A | A | 0.0000 | |
| 193 | D | A | -1.1239 | |
| 194 | F | A | 0.0000 | |
| 195 | G | A | -0.0791 | |
| 196 | F | A | 0.3683 | |
| 197 | S | A | 0.0000 | |
| 198 | N | A | -0.4076 | |
| 199 | E | A | -0.9105 | |
| 200 | F | A | 0.0000 | |
| 201 | T | A | 0.0516 | |
| 202 | F | A | 1.0439 | |
| 203 | G | A | -0.6699 | |
| 204 | N | A | -2.1365 | |
| 205 | K | A | -3.2050 | |
| 206 | L | A | -2.5990 | |
| 207 | D | A | -3.1173 | |
| 208 | T | A | -1.1305 | |
| 209 | F | A | -0.4942 | |
| 210 | C | A | 0.4656 | |
| 211 | G | A | 0.2138 | |
| 212 | S | A | 0.0767 | |
| 213 | P | A | 0.0074 | |
| 214 | P | A | -0.6554 | |
| 215 | Y | A | 0.0000 | |
| 216 | A | A | 0.0000 | |
| 217 | A | A | 0.0000 | |
| 218 | P | A | 0.0000 | |
| 219 | E | A | 0.0000 | |
| 220 | L | A | -1.0876 | |
| 221 | F | A | 0.0000 | |
| 222 | Q | A | -1.7217 | |
| 223 | G | A | -2.1972 | |
| 224 | K | A | -3.3551 | |
| 225 | K | A | -3.9059 | |
| 226 | I | A | -2.3582 | |
| 227 | D | A | -1.6173 | |
| 228 | G | A | 0.0000 | |
| 229 | P | A | -0.3767 | |
| 230 | E | A | -0.8239 | |
| 231 | V | A | 0.0000 | |
| 232 | D | A | 0.0000 | |
| 233 | V | A | 0.0000 | |
| 234 | W | A | 0.0000 | |
| 235 | S | A | 0.0000 | |
| 236 | L | A | 0.0000 | |
| 237 | G | A | 0.0000 | |
| 238 | V | A | 0.0000 | |
| 239 | I | A | 0.0000 | |
| 240 | L | A | 0.0000 | |
| 241 | Y | A | 0.0000 | |
| 242 | T | A | 0.0000 | |
| 243 | L | A | 0.0000 | |
| 244 | V | A | 0.0000 | |
| 245 | S | A | -0.5771 | |
| 246 | G | A | -0.5490 | |
| 247 | S | A | -0.4588 | |
| 248 | L | A | 0.0000 | |
| 249 | P | A | 0.0000 | |
| 250 | F | A | 0.0000 | |
| 251 | D | A | -2.5535 | |
| 252 | G | A | -2.4498 | |
| 253 | Q | A | -2.1470 | |
| 254 | N | A | -2.0249 | |
| 255 | L | A | -1.1068 | |
| 256 | K | A | -2.5279 | |
| 257 | E | A | -2.5281 | |
| 258 | L | A | 0.0000 | |
| 259 | R | A | -2.8416 | |
| 260 | E | A | -2.7453 | |
| 261 | R | A | -3.1333 | |
| 262 | V | A | 0.0000 | |
| 263 | L | A | -1.5984 | |
| 264 | R | A | -2.6964 | |
| 265 | G | A | -1.7487 | |
| 266 | K | A | -2.5423 | |
| 267 | Y | A | -1.8272 | |
| 268 | R | A | -1.4101 | |
| 269 | I | A | 0.4389 | |
| 270 | P | A | 1.0834 | |
| 271 | F | A | 2.2407 | |
| 272 | Y | A | 1.4513 | |
| 273 | M | A | 0.6752 | |
| 274 | S | A | -0.0399 | |
| 275 | T | A | -0.4888 | |
| 276 | D | A | -1.7557 | |
| 277 | C | A | 0.0000 | |
| 278 | E | A | -1.3938 | |
| 279 | N | A | -2.4113 | |
| 280 | L | A | 0.0000 | |
| 281 | L | A | 0.0000 | |
| 282 | K | A | -2.2013 | |
| 283 | K | A | -2.0181 | |
| 284 | F | A | 0.0000 | |
| 285 | L | A | 0.0000 | |
| 286 | I | A | -0.5189 | |
| 287 | L | A | -0.3527 | |
| 288 | N | A | -1.1168 | |
| 289 | P | A | -1.0047 | |
| 290 | S | A | -1.2431 | |
| 291 | K | A | -2.0683 | |
| 292 | R | A | 0.0000 | |
| 293 | G | A | -1.4303 | |
| 294 | T | A | -1.2132 | |
| 295 | L | A | 0.0000 | |
| 296 | E | A | -2.3162 | |
| 297 | Q | A | -2.4665 | |
| 298 | I | A | 0.0000 | |
| 299 | M | A | 0.0000 | |
| 300 | K | A | -3.3676 | |
| 301 | D | A | 0.0000 | |
| 302 | R | A | -2.7850 | |
| 303 | W | A | 0.0000 | |
| 304 | M | A | 0.0000 | |
| 305 | N | A | 0.0000 | |
| 306 | V | A | -1.0901 | |
| 307 | G | A | -1.8347 | |
| 308 | H | A | -2.8938 | |
| 309 | E | A | -3.9121 | |
| 310 | D | A | -4.0109 | |
| 311 | D | A | -4.1077 | |
| 312 | E | A | -4.4966 | |
| 313 | L | A | -2.9143 | |
| 314 | K | A | -2.6146 | |
| 315 | P | A | -0.6927 | |
| 316 | Y | A | 0.3285 | |
| 317 | V | A | 1.5058 | |
| 318 | E | A | 0.4904 | |
| 319 | P | A | 0.4661 | |
| 320 | L | A | 1.2314 | |
| 321 | P | A | -0.1847 | |
| 322 | D | A | -1.0095 | |
| 323 | Y | A | -0.7623 | |
| 324 | K | A | -2.3453 | |
| 325 | D | A | 0.0000 | |
| 326 | P | A | -1.8546 | |
| 327 | R | A | -2.4157 | |
| 328 | R | A | -1.3978 | |
| 329 | T | A | -1.5781 | |
| 330 | E | A | -1.5401 | |
| 331 | L | A | -0.4120 | |
| 332 | M | A | 0.0000 | |
| 333 | V | A | -0.0908 | |
| 334 | S | A | -0.2598 | |
| 335 | M | A | 0.0000 | |
| 336 | G | A | -0.8469 | |
| 337 | Y | A | 0.0000 | |
| 338 | T | A | -1.6076 | |
| 339 | R | A | -2.7483 | |
| 340 | E | A | -3.4501 | |
| 341 | E | A | -2.5330 | |
| 342 | I | A | 0.0000 | |
| 343 | Q | A | -2.7104 | |
| 344 | D | A | -2.4359 | |
| 345 | S | A | 0.0000 | |
| 346 | L | A | 0.0000 | |
| 347 | V | A | 0.3051 | |
| 348 | G | A | -1.0735 | |
| 349 | Q | A | -1.7094 | |
| 350 | R | A | -2.4315 | |
| 351 | Y | A | 0.0000 | |
| 352 | N | A | -1.2349 | |
| 353 | E | A | -0.7677 | |
| 354 | V | A | 0.0000 | |
| 355 | M | A | 0.0000 | |
| 356 | A | A | 0.0000 | |
| 357 | T | A | 0.0000 | |
| 358 | Y | A | 0.0000 | |
| 359 | L | A | -0.0254 | |
| 360 | L | A | 0.0000 | |
| 361 | L | A | -0.1985 | |
| 362 | G | A | -0.5303 | |
| 363 | Y | A | -0.4655 | |
| 364 | K | A | -2.0238 | |
| 365 | S | A | -1.5781 | |
| 366 | S | A | -1.7537 | |
| 367 | E | A | -2.2587 | |
| 368 | L | A | -0.7754 | |
| 369 | E | A | -2.1416 | |
| 370 | G | A | -1.7132 | |
| 371 | D | A | -1.6936 | |
| 372 | T | A | -0.3230 | |
| 373 | I | A | 1.1370 | |
| 374 | T | A | 0.4802 | |
| 375 | L | A | 0.3716 | |
| 376 | K | A | -0.9730 | |
| 377 | P | A | -1.2905 | |
| 378 | R | A | -1.4946 | |
| 379 | P | A | -1.2628 | |
| 380 | S | A | -0.9333 | |
| 381 | A | A | -0.6901 | |
| 382 | D | A | -1.2861 | |
| 383 | L | A | 0.2864 | |
| 384 | T | A | -0.5669 | |
| 385 | N | A | -1.3044 | |
| 386 | S | A | -0.7992 | |
| 387 | S | A | -0.6504 | |
| 388 | A | A | -0.3919 | |
| 389 | P | A | -0.4777 | |
| 390 | S | A | -0.4942 | |
| 391 | P | A | -0.7163 | |
| 392 | S | A | -1.2841 | |
| 393 | H | A | -1.6238 | |
| 394 | K | A | -1.6147 | |
| 395 | V | A | -0.3765 | |
| 396 | Q | A | -1.4887 | |
| 397 | R | A | -1.6655 | |
| 398 | S | A | -0.5683 | |
| 399 | V | A | 1.1379 | |
| 400 | S | A | 0.3923 | |
| 401 | A | A | -0.3236 | |
| 402 | N | A | -1.7812 | |
| 403 | P | A | -1.9048 | |
| 404 | K | A | -3.0996 | |
| 405 | Q | A | -3.5505 | |
| 406 | R | A | -3.8192 | |
| 407 | R | A | -3.1396 | |
| 408 | S | A | -1.9818 | |
| 409 | S | A | -1.7869 | |
| 410 | D | A | -2.4941 | |
| 411 | Q | A | -1.7213 | |
| 412 | A | A | -0.0059 | |
| 413 | V | A | 1.4445 | |
| 414 | P | A | 1.1122 | |
| 415 | A | A | 1.2132 | |
| 416 | I | A | 1.8436 | |
| 417 | P | A | 0.7572 | |
| 418 | T | A | -0.2159 | |
| 419 | S | A | -1.0278 | |
| 420 | N | A | -1.2308 | |
| 421 | S | A | -0.1736 | |
| 422 | Y | A | 0.5203 | |
| 423 | S | A | -0.8043 | |
| 424 | K | A | -2.3806 | |
| 425 | K | A | -2.8383 | |
| 426 | T | A | -1.8603 | |
| 427 | Q | A | -1.9883 | |
| 428 | S | A | -1.7866 | |
| 429 | N | A | -2.2389 | |
| 430 | N | A | -2.2780 | |
| 431 | A | A | -2.0777 | |
| 432 | E | A | -3.1109 | |
| 433 | N | A | -3.4288 | |
| 434 | K | A | -3.7003 | |
| 435 | R | A | -3.4725 | |
| 436 | P | A | -2.7091 | |
| 437 | E | A | -3.6130 | |
| 438 | E | A | -3.7800 | |
| 439 | E | A | -3.2853 | |
| 440 | T | A | -1.9185 | |
| 441 | G | A | -2.0691 | |
| 442 | R | A | -2.8903 | |
| 443 | K | A | -2.6952 | |
| 444 | A | A | -1.2935 | |
| 445 | S | A | -0.6556 | |
| 446 | S | A | -0.3270 | |
| 447 | T | A | -0.5750 | |
| 448 | A | A | -0.5158 | |
| 449 | K | A | -0.9033 | |
| 450 | V | A | 0.8539 | |
| 451 | P | A | 0.2835 | |
| 452 | A | A | 0.2081 | |
| 453 | S | A | -0.0331 | |
| 454 | P | A | 0.2516 | |
| 455 | L | A | 1.1393 | |
| 456 | P | A | 0.5094 | |
| 457 | G | A | 0.1243 | |
| 458 | L | A | -0.0005 | |
| 459 | D | A | -2.4911 | |
| 460 | R | A | -3.6647 | |
| 461 | K | A | -3.8633 | |
| 462 | K | A | -3.0665 | |
| 463 | T | A | -1.3743 | |
| 464 | T | A | -0.5918 | |
| 465 | P | A | -0.3357 | |
| 466 | A | A | -0.2648 | |
| 467 | P | A | -0.3901 | |
| 468 | S | A | -0.5973 | |
| 469 | T | A | -0.8844 | |
| 470 | N | A | -1.0735 | |
| 471 | S | A | 0.4836 | |
| 472 | V | A | 2.0793 | |
| 473 | L | A | 2.1933 | |
| 474 | S | A | 0.9461 | |
| 475 | T | A | -0.0911 | |
| 476 | S | A | -0.4489 | |
| 477 | T | A | -1.3003 | |
| 478 | N | A | -2.2850 | |
| 479 | R | A | -2.9721 | |
| 480 | S | A | -2.5934 | |
| 481 | R | A | -3.0075 | |
| 482 | N | A | -2.3766 | |
| 483 | S | A | -0.7946 | |
| 484 | P | A | 0.5792 | |
| 485 | L | A | 1.8451 | |
| 486 | L | A | 1.0465 | |
| 487 | D | A | -1.7536 | |
| 488 | R | A | -2.4943 | |
| 489 | A | A | -1.0853 | |
| 490 | S | A | -0.1748 | |
| 491 | L | A | 0.9232 | |
| 492 | G | A | -0.1822 | |
| 493 | Q | A | -1.0939 | |
| 494 | A | A | -0.3120 | |
| 495 | S | A | 0.2826 | |
| 496 | I | A | 1.0760 | |
| 497 | Q | A | -0.9550 | |
| 498 | N | A | -2.1199 | |
| 499 | G | A | -2.6905 | |
| 500 | K | A | -3.2022 | |
| 501 | D | A | -2.5415 | |
| 502 | S | A | -0.9328 | |
| 503 | L | A | 1.2615 | |
| 504 | T | A | 1.1705 | |
| 505 | M | A | 1.1183 | |
| 506 | P | A | -0.0327 | |
| 507 | G | A | -0.8733 | |
| 508 | S | A | -1.3614 | |
| 509 | R | A | -2.0633 | |
| 510 | A | A | -0.9959 | |
| 511 | S | A | -0.5996 | |
| 512 | T | A | -0.1749 | |
| 513 | A | A | -0.1187 | |
| 514 | S | A | -0.2136 | |
| 515 | A | A | -0.1327 | |
| 516 | S | A | -0.1818 | |
| 517 | A | A | 0.3372 | |
| 518 | A | A | 0.8335 | |
| 519 | V | A | 1.7119 | |
| 520 | S | A | 0.7972 | |
| 521 | A | A | 0.0567 | |
| 522 | A | A | -0.8496 | |
| 523 | R | A | -2.2482 | |
| 524 | P | A | -2.2342 | |
| 525 | R | A | -3.1373 | |
| 526 | Q | A | -2.9502 | |
| 527 | H | A | -2.8414 | |
| 528 | Q | A | -2.7512 | |
| 529 | K | A | -2.3501 | |
| 530 | S | A | -0.9487 | |
| 531 | M | A | 0.5138 | |
| 532 | S | A | 0.2985 | |
| 533 | A | A | 0.4333 | |
| 534 | S | A | 0.4741 | |
| 535 | V | A | 1.1079 | |
| 536 | H | A | -0.4688 | |
| 537 | P | A | -1.3351 | |
| 538 | N | A | -2.4965 | |
| 539 | K | A | -2.4711 | |
| 540 | A | A | -1.2235 | |
| 541 | S | A | -0.4634 | |
| 542 | G | A | 0.1227 | |
| 543 | L | A | 1.0886 | |
| 544 | P | A | 0.3784 | |
| 545 | P | A | -0.4477 | |
| 546 | T | A | -1.1596 | |
| 547 | E | A | -2.3047 | |
| 548 | S | A | -1.5831 | |
| 549 | N | A | -1.8545 | |
| 550 | C | A | -0.4093 | |
| 551 | E | A | -1.1563 | |
| 552 | V | A | 0.5806 | |
| 553 | P | A | -0.7546 | |
| 554 | R | A | -1.9662 | |
| 555 | P | A | -1.3181 | |
| 556 | S | A | -0.8014 | |
| 557 | T | A | -0.2566 | |
| 558 | A | A | -0.3773 | |
| 559 | P | A | -1.1910 | |
| 560 | Q | A | -1.8622 | |
| 561 | R | A | -1.6632 | |
| 562 | V | A | 0.8424 | |
| 563 | P | A | 1.1753 | |
| 564 | V | A | 1.9915 | |
| 565 | A | A | 0.6728 | |
| 566 | S | A | 0.0005 | |
| 567 | P | A | -0.5550 | |
| 568 | S | A | -0.5670 | |
| 569 | A | A | -0.8862 | |
| 570 | H | A | -1.2860 | |
| 571 | N | A | -0.7989 | |
| 572 | I | A | 0.9890 | |
| 573 | S | A | 0.3160 | |
| 574 | S | A | -0.0551 | |
| 575 | S | A | -0.5715 | |
| 576 | S | A | -0.5772 | |
| 577 | G | A | -0.6445 | |
| 578 | A | A | -0.7839 | |
| 579 | P | A | -1.6094 | |
| 580 | D | A | -2.7978 | |
| 581 | R | A | -3.0335 | |
| 582 | T | A | -1.5885 | |
| 583 | N | A | -1.0254 | |
| 584 | F | A | 0.7326 | |
| 585 | P | A | -0.4060 | |
| 586 | R | A | -1.5811 | |
| 587 | G | A | -0.4286 | |
| 588 | V | A | 0.7149 | |
| 589 | S | A | -0.4105 | |
| 590 | S | A | -0.8049 | |
| 591 | R | A | -1.7276 | |
| 592 | S | A | -0.7889 | |
| 593 | T | A | -0.0667 | |
| 594 | F | A | 0.7777 | |
| 595 | H | A | -0.9036 | |
| 596 | A | A | -1.0974 | |
| 597 | G | A | -1.1237 | |
| 598 | Q | A | -1.5594 | |
| 599 | L | A | -0.1604 | |
| 600 | R | A | -1.8009 | |
| 601 | Q | A | -1.6130 | |
| 602 | V | A | -0.5762 | |
| 603 | R | A | -2.9408 | |
| 604 | D | A | -3.4292 | |
| 605 | Q | A | -3.2358 | |
| 606 | Q | A | -2.6376 | |
| 607 | N | A | -1.3058 | |
| 608 | L | A | 0.7348 | |
| 609 | P | A | 0.7079 | |
| 610 | Y | A | 1.6299 | |
| 611 | G | A | 1.0767 | |
| 612 | V | A | 1.7641 | |
| 613 | T | A | 0.5978 | |
| 614 | P | A | 0.0465 | |
| 615 | A | A | -0.2320 | |
| 616 | S | A | -0.3975 | |
| 617 | P | A | -0.5359 | |
| 618 | S | A | -0.8262 | |
| 619 | G | A | -1.1922 | |
| 620 | H | A | -1.6951 | |
| 621 | S | A | -1.4786 | |
| 622 | Q | A | -2.1778 | |
| 623 | G | A | -2.5496 | |
| 624 | R | A | -3.3130 | |
| 625 | R | A | -3.0664 | |
| 626 | G | A | -1.9457 | |
| 627 | A | A | -0.7821 | |
| 628 | S | A | -0.5509 | |
| 629 | G | A | -0.2057 | |
| 630 | S | A | 0.9112 | |
| 631 | I | A | 2.6981 | |
| 632 | F | A | 2.3777 | |
| 633 | S | A | 0.7920 | |
| 634 | K | A | -0.4032 | |
| 635 | F | A | 0.9360 | |
| 636 | T | A | -0.0033 | |
| 637 | S | A | -0.3211 | |
| 638 | K | A | -0.6743 | |
| 639 | F | A | 1.0979 | |
| 640 | V | A | 0.5789 | |
| 641 | R | A | -2.1954 | |
| 642 | R | A | -2.5613 | |
| 643 | N | A | -2.1020 | |
| 644 | L | A | -0.5071 | |
| 645 | N | A | -1.8554 | |
| 646 | E | A | -2.6764 | |
| 647 | P | A | -2.3365 | |
| 648 | E | A | -2.7478 | |
| 649 | S | A | -2.3518 | |
| 650 | K | A | -3.4732 | |
| 651 | D | A | -3.2358 | |
| 652 | R | A | -2.6128 | |
| 653 | V | A | -0.4209 | |
| 654 | E | A | -0.9736 | |
| 655 | T | A | -0.3522 | |
| 656 | L | A | 0.0952 | |
| 657 | R | A | -1.4227 | |
| 658 | P | A | -0.9022 | |
| 659 | H | A | -0.1692 | |
| 660 | V | A | 1.9698 | |
| 661 | V | A | 2.0455 | |
| 662 | G | A | 0.4227 | |
| 663 | S | A | -0.3642 | |
| 664 | G | A | -0.9360 | |
| 665 | G | A | -1.5214 | |
| 666 | T | A | -2.1502 | |
| 667 | D | A | -4.0692 | |
| 668 | K | A | -4.6628 | |
| 669 | D | A | -4.5940 | |
| 670 | K | A | -4.6657 | |
| 671 | E | A | -4.6300 | |
| 672 | E | A | -3.6960 | |
| 673 | F | A | -1.6490 | |
| 674 | R | A | -3.1960 | |
| 675 | E | A | -3.1588 | |
| 676 | A | A | -2.5658 | |
| 677 | K | A | -3.1951 | |
| 678 | P | A | 0.0000 | |
| 679 | R | A | -2.4291 | |
| 680 | S | A | -1.7108 | |
| 681 | L | A | -1.2591 | |
| 682 | R | A | -2.2684 | |
| 683 | F | A | -0.6661 | |
| 684 | T | A | -0.0494 | |
| 685 | W | A | 0.1688 | |
| 686 | S | A | 0.0271 | |
| 687 | M | A | 0.2904 | |
| 688 | K | A | -1.7966 | |
| 689 | T | A | 0.0000 | |
| 690 | T | A | 0.0000 | |
| 691 | S | A | 0.0000 | |
| 692 | S | A | -0.1781 | |
| 693 | M | A | -0.7930 | |
| 694 | E | A | -1.5345 | |
| 695 | P | A | 0.0000 | |
| 696 | N | A | -2.0680 | |
| 697 | E | A | -2.4977 | |
| 698 | M | A | 0.0000 | |
| 699 | M | A | -1.9871 | |
| 700 | R | A | -3.1356 | |
| 701 | E | A | -2.8603 | |
| 702 | I | A | 0.0000 | |
| 703 | R | A | -3.0541 | |
| 704 | K | A | -3.1578 | |
| 705 | V | A | 0.0000 | |
| 706 | L | A | 0.0000 | |
| 707 | D | A | -2.7453 | |
| 708 | A | A | -1.4904 | |
| 709 | N | A | 0.0000 | |
| 710 | S | A | -1.0821 | |
| 711 | C | A | 0.0000 | |
| 712 | Q | A | -2.0004 | |
| 713 | S | A | 0.0000 | |
| 714 | E | A | -1.7853 | |
| 715 | L | A | -0.7369 | |
| 716 | H | A | -1.9455 | |
| 717 | E | A | -2.8707 | |
| 718 | R | A | -2.9947 | |
| 719 | Y | A | 0.0000 | |
| 720 | M | A | -1.4415 | |
| 721 | L | A | 0.0000 | |
| 722 | L | A | -0.7791 | |
| 723 | C | A | 0.0000 | |
| 724 | V | A | -0.4611 | |
| 725 | H | A | -0.6413 | |
| 726 | G | A | -1.2036 | |
| 727 | T | A | -1.0094 | |
| 728 | P | A | -1.0950 | |
| 729 | G | A | -1.8494 | |
| 730 | H | A | -2.4669 | |
| 731 | E | A | -2.6828 | |
| 732 | N | A | -2.2636 | |
| 733 | F | A | -1.2608 | |
| 734 | V | A | 0.0000 | |
| 735 | Q | A | -0.4339 | |
| 736 | W | A | 0.0000 | |
| 737 | E | A | -0.4067 | |
| 738 | M | A | 0.0000 | |
| 739 | E | A | 0.0000 | |
| 740 | V | A | 0.0000 | |
| 741 | C | A | 0.0000 | |
| 742 | K | A | -1.6933 | |
| 743 | L | A | 0.0000 | |
| 744 | P | A | -1.5977 | |
| 745 | R | A | -1.7617 | |
| 746 | L | A | -0.4767 | |
| 747 | S | A | -0.4959 | |
| 748 | L | A | -0.2385 | |
| 749 | N | A | 0.0000 | |
| 750 | G | A | 0.0000 | |
| 751 | V | A | 0.0000 | |
| 752 | R | A | -0.2708 | |
| 753 | F | A | -0.0544 | |
| 754 | K | A | -0.4186 | |
| 755 | R | A | -0.6236 | |
| 756 | I | A | 0.0000 | |
| 757 | S | A | -0.7292 | |
| 758 | G | A | -1.0721 | |
| 759 | T | A | -0.8204 | |
| 760 | S | A | 0.0000 | |
| 761 | M | A | -0.6652 | |
| 762 | A | A | -1.1962 | |
| 763 | F | A | 0.0000 | |
| 764 | K | A | -1.0455 | |
| 765 | N | A | -1.8131 | |
| 766 | I | A | 0.0000 | |
| 767 | A | A | 0.0000 | |
| 768 | S | A | -1.6596 | |
| 769 | K | A | -2.3752 | |
| 770 | I | A | 0.0000 | |
| 771 | A | A | -1.9589 | |
| 772 | N | A | -2.9368 | |
| 773 | E | A | -2.7876 | |
| 774 | L | A | 0.0000 | |
| 775 | K | A | -2.2694 | |
| 776 | L | A | -1.0528 |
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 | -0.9253 | 4.5104 | View | CSV | PDB |
| 4.5 | -0.9828 | 4.5104 | View | CSV | PDB |
| 5.0 | -1.0522 | 4.5104 | View | CSV | PDB |
| 5.5 | -1.1166 | 4.5104 | View | CSV | PDB |
| 6.0 | -1.1587 | 4.5104 | View | CSV | PDB |
| 6.5 | -1.1685 | 4.5104 | View | CSV | PDB |
| 7.0 | -1.1498 | 4.5104 | View | CSV | PDB |
| 7.5 | -1.1144 | 4.5104 | View | CSV | PDB |
| 8.0 | -1.0708 | 4.5304 | View | CSV | PDB |
| 8.5 | -1.0212 | 4.6435 | View | CSV | PDB |
| 9.0 | -0.9651 | 4.7551 | 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