| Chain sequence(s) | MTNQEKWAHLSPSEFSQLQKYAEYSTKKLKDVLEEFHGNGVLAKYNPEGKQDILNQTIDFEGFKLFMKTFLEAELPDDFTAHLFMSFSNKFPHSSPNVKSKPALLSGGLRMNKGAITPPRSSPANTCFPEVIHLKDIVCYLSLLERGRPEDKLEFMFRLYDTDGNGFLDSSELENIIGQMMHVAEYLEWDVTELNPILHEMMEEIDYDRDGTVSLEEWIQGGMTTIPLLVLLGLENNVKDDGQHVWRLKHFNKPAYCNLCLNMLIGVGKQGLCCSFCKYTVHERCARAPPSCIKTYVKSKKNTDVMHHYWVEGNCPTKCDKCHKTVKCYQGLTGLHCVWCQTTLHNKCASHLKPECDCGPLKDHILPPTTICPVVLTMPTAGTSVPEERQSTAKKEKGSSQQPNKVTDKNKMQRANSVTMDGQGLQITPIPGTHPLLVFVNPKSGGKQGERIYRKFQYLLNPRQVYSLSGNGPMPGLHFFRDVPDFRVLACGGDGTVGWILDCIEKANVVKHPPVAILPLGTGNDLARCLRWGGGYEGENLMKILKDIESSTEIMLDRWKFEVTPNDKDEKGDPVPYSIINNYFSIGVDASIAHRFHIMREKHPEKFNSRMKNKFWYFEFGTSETFSATCKKLHESVEIECDGVQIDLINISLQGIAILNIPSMHGGSNLWGESKKKRSHRRIEKKGSDKRPTLTDAKELKFASQDLSDQLLEVVGLEGAMEMGQIYTGLKSAGRRLAQCSSVVIRTSKSLPMQIDGEPWMQTPCTIKITHKNQAPMLMGPPPKTGLFCSLIKRTRNRSKE 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 (00:29:24)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/dc49b81fe6962c/tmp/folded.pdb (00:29:24)
[INFO] Main: Simulation completed successfully. (00:33:31)
|
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 | -0.3509 | |
| 2 | T | A | -1.3992 | |
| 3 | N | A | -2.6292 | |
| 4 | Q | A | -2.9362 | |
| 5 | E | A | -3.3896 | |
| 6 | K | A | -3.1533 | |
| 7 | W | A | -1.9492 | |
| 8 | A | A | -1.7875 | |
| 9 | H | A | -1.5980 | |
| 10 | L | A | 0.0000 | |
| 11 | S | A | -0.6421 | |
| 12 | P | A | -0.6466 | |
| 13 | S | A | -0.5508 | |
| 14 | E | A | -0.7653 | |
| 15 | F | A | -0.4641 | |
| 16 | S | A | -0.8104 | |
| 17 | Q | A | -1.0926 | |
| 18 | L | A | 0.0000 | |
| 19 | Q | A | -1.1533 | |
| 20 | K | A | -1.5337 | |
| 21 | Y | A | -0.9649 | |
| 22 | A | A | -1.2430 | |
| 23 | E | A | -1.7114 | |
| 24 | Y | A | 0.0336 | |
| 25 | S | A | -0.9364 | |
| 26 | T | A | -0.9301 | |
| 27 | K | A | -2.0541 | |
| 28 | K | A | -2.7674 | |
| 29 | L | A | 0.0000 | |
| 30 | K | A | -3.1230 | |
| 31 | D | A | -3.2188 | |
| 32 | V | A | 0.0000 | |
| 33 | L | A | -2.0751 | |
| 34 | E | A | -3.0938 | |
| 35 | E | A | -2.0944 | |
| 36 | F | A | 0.0000 | |
| 37 | H | A | -2.4871 | |
| 38 | G | A | -1.8697 | |
| 39 | N | A | -1.8894 | |
| 40 | G | A | -1.2531 | |
| 41 | V | A | 0.0983 | |
| 42 | L | A | 0.0000 | |
| 43 | A | A | -1.7593 | |
| 44 | K | A | -2.1127 | |
| 45 | Y | A | -1.1272 | |
| 46 | N | A | 0.0000 | |
| 47 | P | A | -2.0752 | |
| 48 | E | A | -2.8957 | |
| 49 | G | A | -2.7034 | |
| 50 | K | A | -2.9243 | |
| 51 | Q | A | -2.7362 | |
| 52 | D | A | -2.2288 | |
| 53 | I | A | -1.5765 | |
| 54 | L | A | -1.3915 | |
| 55 | N | A | -2.1955 | |
| 56 | Q | A | -1.1733 | |
| 57 | T | A | -0.9104 | |
| 58 | I | A | 0.0000 | |
| 59 | D | A | -1.4010 | |
| 60 | F | A | -1.0478 | |
| 61 | E | A | -2.0096 | |
| 62 | G | A | 0.0000 | |
| 63 | F | A | 0.0000 | |
| 64 | K | A | -2.2727 | |
| 65 | L | A | -1.1067 | |
| 66 | F | A | 0.0000 | |
| 67 | M | A | 0.0000 | |
| 68 | K | A | -2.2026 | |
| 69 | T | A | 0.0000 | |
| 70 | F | A | 0.0000 | |
| 71 | L | A | 0.0000 | |
| 72 | E | A | -1.8506 | |
| 73 | A | A | -1.6021 | |
| 74 | E | A | -2.7135 | |
| 75 | L | A | -1.9987 | |
| 76 | P | A | -1.9712 | |
| 77 | D | A | -3.0698 | |
| 78 | D | A | -2.6866 | |
| 79 | F | A | 0.0000 | |
| 80 | T | A | 0.0000 | |
| 81 | A | A | -1.2268 | |
| 82 | H | A | -1.0609 | |
| 83 | L | A | 0.0000 | |
| 84 | F | A | 0.0000 | |
| 85 | M | A | 0.1406 | |
| 86 | S | A | -0.6105 | |
| 87 | F | A | -0.4229 | |
| 88 | S | A | -0.5466 | |
| 89 | N | A | -1.2739 | |
| 90 | K | A | -1.2366 | |
| 91 | F | A | 0.5189 | |
| 92 | P | A | -0.4405 | |
| 93 | H | A | -1.0261 | |
| 94 | S | A | -0.8904 | |
| 95 | S | A | -0.9124 | |
| 96 | P | A | -0.9323 | |
| 97 | N | A | -1.1167 | |
| 98 | V | A | -0.0472 | |
| 99 | K | A | -1.8251 | |
| 100 | S | A | -1.5851 | |
| 101 | K | A | -1.9834 | |
| 102 | P | A | -0.7681 | |
| 103 | A | A | 0.6063 | |
| 104 | L | A | 1.9833 | |
| 105 | L | A | 2.0804 | |
| 106 | S | A | 0.6299 | |
| 107 | G | A | 0.0354 | |
| 108 | G | A | -0.4116 | |
| 109 | L | A | 0.4182 | |
| 110 | R | A | -1.1605 | |
| 111 | M | A | -0.5662 | |
| 112 | N | A | -2.0079 | |
| 113 | K | A | -2.2367 | |
| 114 | G | A | -1.0268 | |
| 115 | A | A | 0.2265 | |
| 116 | I | A | 1.6040 | |
| 117 | T | A | 0.4562 | |
| 118 | P | A | -0.3548 | |
| 119 | P | A | -1.1292 | |
| 120 | R | A | -2.2418 | |
| 121 | S | A | -1.3945 | |
| 122 | S | A | -1.1833 | |
| 123 | P | A | -1.0060 | |
| 124 | A | A | -0.6872 | |
| 125 | N | A | -1.0191 | |
| 126 | T | A | -0.4535 | |
| 127 | C | A | 0.2999 | |
| 128 | F | A | 0.6787 | |
| 129 | P | A | -0.1128 | |
| 130 | E | A | -1.1820 | |
| 131 | V | A | -0.4415 | |
| 132 | I | A | 0.0000 | |
| 133 | H | A | -1.3270 | |
| 134 | L | A | 0.0000 | |
| 135 | K | A | -0.9673 | |
| 136 | D | A | -0.9286 | |
| 137 | I | A | 0.0000 | |
| 138 | V | A | 0.0000 | |
| 139 | C | A | 0.0000 | |
| 140 | Y | A | 0.0095 | |
| 141 | L | A | 0.0000 | |
| 142 | S | A | 0.0000 | |
| 143 | L | A | -0.4538 | |
| 144 | L | A | 0.0000 | |
| 145 | E | A | -2.1082 | |
| 146 | R | A | -3.0876 | |
| 147 | G | A | -2.4517 | |
| 148 | R | A | -2.8677 | |
| 149 | P | A | -1.7758 | |
| 150 | E | A | -1.8424 | |
| 151 | D | A | -2.3525 | |
| 152 | K | A | 0.0000 | |
| 153 | L | A | 0.0000 | |
| 154 | E | A | -2.0370 | |
| 155 | F | A | -1.3467 | |
| 156 | M | A | 0.0000 | |
| 157 | F | A | 0.0000 | |
| 158 | R | A | -2.3664 | |
| 159 | L | A | 0.0000 | |
| 160 | Y | A | 0.0000 | |
| 161 | D | A | -1.7232 | |
| 162 | T | A | -2.0309 | |
| 163 | D | A | -2.8850 | |
| 164 | G | A | -2.3479 | |
| 165 | N | A | -2.1639 | |
| 166 | G | A | -1.3126 | |
| 167 | F | A | -0.5772 | |
| 168 | L | A | 0.0000 | |
| 169 | D | A | -1.4268 | |
| 170 | S | A | -1.4471 | |
| 171 | S | A | -1.4359 | |
| 172 | E | A | 0.0000 | |
| 173 | L | A | 0.0000 | |
| 174 | E | A | -2.6323 | |
| 175 | N | A | -2.1170 | |
| 176 | I | A | 0.0000 | |
| 177 | I | A | 0.0000 | |
| 178 | G | A | -1.3411 | |
| 179 | Q | A | -1.1674 | |
| 180 | M | A | 0.0000 | |
| 181 | M | A | -0.7829 | |
| 182 | H | A | -1.4487 | |
| 183 | V | A | -0.6708 | |
| 184 | A | A | 0.0000 | |
| 185 | E | A | -1.9531 | |
| 186 | Y | A | -1.0064 | |
| 187 | L | A | -1.0847 | |
| 188 | E | A | -2.1637 | |
| 189 | W | A | 0.0000 | |
| 190 | D | A | -1.4003 | |
| 191 | V | A | -0.6759 | |
| 192 | T | A | -0.4040 | |
| 193 | E | A | -1.2039 | |
| 194 | L | A | 0.0000 | |
| 195 | N | A | -0.9264 | |
| 196 | P | A | -0.9693 | |
| 197 | I | A | 0.0000 | |
| 198 | L | A | 0.0000 | |
| 199 | H | A | -2.0935 | |
| 200 | E | A | -2.6184 | |
| 201 | M | A | 0.0000 | |
| 202 | M | A | 0.0000 | |
| 203 | E | A | -3.4831 | |
| 204 | E | A | -3.2880 | |
| 205 | I | A | 0.0000 | |
| 206 | D | A | -2.3909 | |
| 207 | Y | A | -1.4497 | |
| 208 | D | A | -2.9383 | |
| 209 | R | A | -3.9651 | |
| 210 | D | A | -3.2875 | |
| 211 | G | A | -2.4557 | |
| 212 | T | A | -1.5941 | |
| 213 | V | A | 0.0000 | |
| 214 | S | A | -0.7957 | |
| 215 | L | A | -1.1610 | |
| 216 | E | A | -2.0788 | |
| 217 | E | A | -1.3600 | |
| 218 | W | A | 0.0000 | |
| 219 | I | A | -1.2090 | |
| 220 | Q | A | -1.3001 | |
| 221 | G | A | 0.0000 | |
| 222 | G | A | 0.0000 | |
| 223 | M | A | -0.0182 | |
| 224 | T | A | -0.2148 | |
| 225 | T | A | -0.0887 | |
| 226 | I | A | 0.4724 | |
| 227 | P | A | 0.0000 | |
| 228 | L | A | 0.0000 | |
| 229 | L | A | 0.0000 | |
| 230 | V | A | 0.0000 | |
| 231 | L | A | 0.0000 | |
| 232 | L | A | 0.0000 | |
| 233 | G | A | -0.8513 | |
| 234 | L | A | -1.2931 | |
| 235 | E | A | -1.0476 | |
| 236 | N | A | -2.1248 | |
| 237 | N | A | -1.9882 | |
| 238 | V | A | -1.1731 | |
| 239 | K | A | -1.8768 | |
| 240 | D | A | -2.2478 | |
| 241 | D | A | -1.6941 | |
| 242 | G | A | -1.4935 | |
| 243 | Q | A | -1.4370 | |
| 244 | H | A | 0.0000 | |
| 245 | V | A | 0.1082 | |
| 246 | W | A | -0.6132 | |
| 247 | R | A | -1.6607 | |
| 248 | L | A | -1.2298 | |
| 249 | K | A | -2.0022 | |
| 250 | H | A | -2.1820 | |
| 251 | F | A | -2.1484 | |
| 252 | N | A | -2.6285 | |
| 253 | K | A | -2.3655 | |
| 254 | P | A | -0.8031 | |
| 255 | A | A | 0.0000 | |
| 256 | Y | A | 0.3433 | |
| 257 | C | A | 0.0000 | |
| 258 | N | A | 0.5167 | |
| 259 | L | A | 0.9541 | |
| 260 | C | A | 1.1807 | |
| 261 | L | A | 1.4396 | |
| 262 | N | A | -0.0022 | |
| 263 | M | A | 0.4267 | |
| 264 | L | A | 0.0000 | |
| 265 | I | A | 1.5590 | |
| 266 | G | A | 0.6967 | |
| 267 | V | A | 1.2312 | |
| 268 | G | A | -0.7873 | |
| 269 | K | A | -1.0601 | |
| 270 | Q | A | -1.5085 | |
| 271 | G | A | 0.0000 | |
| 272 | L | A | -1.4290 | |
| 273 | C | A | 0.0000 | |
| 274 | C | A | 0.0000 | |
| 275 | S | A | -0.4905 | |
| 276 | F | A | 0.0000 | |
| 277 | C | A | 0.0000 | |
| 278 | K | A | -0.7020 | |
| 279 | Y | A | -0.0310 | |
| 280 | T | A | 0.0000 | |
| 281 | V | A | 0.0000 | |
| 282 | H | A | -1.5470 | |
| 283 | E | A | -3.1283 | |
| 284 | R | A | -3.0504 | |
| 285 | C | A | -1.7910 | |
| 286 | A | A | -1.9825 | |
| 287 | R | A | -2.4515 | |
| 288 | A | A | -1.1786 | |
| 289 | P | A | -0.8738 | |
| 290 | P | A | -1.3639 | |
| 291 | S | A | -0.7562 | |
| 292 | C | A | 0.0000 | |
| 293 | I | A | 0.0000 | |
| 294 | K | A | -1.6776 | |
| 295 | T | A | 0.0000 | |
| 296 | Y | A | 0.0000 | |
| 297 | V | A | 0.0000 | |
| 298 | K | A | -1.6262 | |
| 299 | S | A | 0.0000 | |
| 300 | K | A | -2.7332 | |
| 301 | K | A | -3.1865 | |
| 302 | N | A | -2.6778 | |
| 303 | T | A | -2.0426 | |
| 304 | D | A | -2.2725 | |
| 305 | V | A | -1.0316 | |
| 306 | M | A | -1.1079 | |
| 307 | H | A | -1.7480 | |
| 308 | H | A | -1.0423 | |
| 309 | Y | A | -0.1611 | |
| 310 | W | A | 0.1832 | |
| 311 | V | A | 0.0000 | |
| 312 | E | A | -0.6992 | |
| 313 | G | A | 0.0000 | |
| 314 | N | A | -0.6343 | |
| 315 | C | A | -0.6848 | |
| 316 | P | A | -1.0835 | |
| 317 | T | A | -1.8561 | |
| 318 | K | A | -3.5127 | |
| 319 | C | A | 0.0000 | |
| 320 | D | A | -3.3624 | |
| 321 | K | A | -2.7807 | |
| 322 | C | A | -2.1656 | |
| 323 | H | A | -3.2061 | |
| 324 | K | A | -3.3898 | |
| 325 | T | A | -2.5911 | |
| 326 | V | A | 0.0000 | |
| 327 | K | A | -2.0497 | |
| 328 | C | A | -0.8287 | |
| 329 | Y | A | -0.0138 | |
| 330 | Q | A | -0.9772 | |
| 331 | G | A | -0.4026 | |
| 332 | L | A | -0.1252 | |
| 333 | T | A | -0.7249 | |
| 334 | G | A | 0.0000 | |
| 335 | L | A | -0.3772 | |
| 336 | H | A | -0.2543 | |
| 337 | C | A | 0.0000 | |
| 338 | V | A | 0.0000 | |
| 339 | W | A | 0.0000 | |
| 340 | C | A | 0.0000 | |
| 341 | Q | A | -0.4169 | |
| 342 | T | A | -0.8895 | |
| 343 | T | A | 0.0000 | |
| 344 | L | A | 0.0000 | |
| 345 | H | A | -2.2746 | |
| 346 | N | A | -1.8398 | |
| 347 | K | A | -2.2850 | |
| 348 | C | A | -1.7738 | |
| 349 | A | A | -1.6843 | |
| 350 | S | A | -1.5714 | |
| 351 | H | A | -1.9027 | |
| 352 | L | A | -1.4658 | |
| 353 | K | A | -2.5849 | |
| 354 | P | A | -1.9620 | |
| 355 | E | A | -2.1362 | |
| 356 | C | A | 0.0000 | |
| 357 | D | A | -2.3503 | |
| 358 | C | A | 0.0000 | |
| 359 | G | A | -1.1312 | |
| 360 | P | A | -0.9287 | |
| 361 | L | A | 0.0000 | |
| 362 | K | A | -1.5862 | |
| 363 | D | A | -1.2995 | |
| 364 | H | A | 0.0000 | |
| 365 | I | A | 0.0000 | |
| 366 | L | A | 0.0000 | |
| 367 | P | A | 0.0000 | |
| 368 | P | A | 0.0000 | |
| 369 | T | A | -0.9657 | |
| 370 | T | A | 0.0000 | |
| 371 | I | A | 0.0000 | |
| 372 | C | A | 0.0000 | |
| 373 | P | A | 0.0000 | |
| 374 | V | A | 0.4443 | |
| 375 | V | A | 0.0000 | |
| 376 | L | A | 0.0000 | |
| 377 | T | A | -0.0058 | |
| 378 | M | A | 0.3501 | |
| 379 | P | A | 0.0273 | |
| 380 | T | A | -0.4135 | |
| 381 | A | A | -0.3958 | |
| 382 | G | A | -0.3819 | |
| 383 | T | A | -0.0235 | |
| 384 | S | A | 0.0836 | |
| 385 | V | A | 0.7014 | |
| 386 | P | A | -1.1377 | |
| 387 | E | A | -3.0963 | |
| 388 | E | A | -3.7842 | |
| 389 | R | A | -3.9259 | |
| 390 | Q | A | -3.0055 | |
| 391 | S | A | -1.7694 | |
| 392 | T | A | -1.2703 | |
| 393 | A | A | -1.7175 | |
| 394 | K | A | -3.1531 | |
| 395 | K | A | -3.8963 | |
| 396 | E | A | -4.0167 | |
| 397 | K | A | -3.4621 | |
| 398 | G | A | -2.0281 | |
| 399 | S | A | -1.4054 | |
| 400 | S | A | -1.2859 | |
| 401 | Q | A | -1.9757 | |
| 402 | Q | A | -2.4484 | |
| 403 | P | A | -2.0005 | |
| 404 | N | A | -2.0387 | |
| 405 | K | A | -1.9374 | |
| 406 | V | A | -0.1082 | |
| 407 | T | A | -1.2864 | |
| 408 | D | A | -3.1930 | |
| 409 | K | A | -3.4050 | |
| 410 | N | A | -3.4283 | |
| 411 | K | A | -3.2682 | |
| 412 | M | A | -1.5062 | |
| 413 | Q | A | -2.4014 | |
| 414 | R | A | -2.6775 | |
| 415 | A | A | -1.7730 | |
| 416 | N | A | -2.0232 | |
| 417 | S | A | 0.0000 | |
| 418 | V | A | 0.5933 | |
| 419 | T | A | 0.0000 | |
| 420 | M | A | 0.2850 | |
| 421 | D | A | -0.5172 | |
| 422 | G | A | 0.0000 | |
| 423 | Q | A | 0.0000 | |
| 424 | G | A | 0.0000 | |
| 425 | L | A | 0.0000 | |
| 426 | Q | A | -0.4095 | |
| 427 | I | A | -0.2795 | |
| 428 | T | A | -0.2480 | |
| 429 | P | A | -0.2605 | |
| 430 | I | A | 0.0218 | |
| 431 | P | A | -0.5496 | |
| 432 | G | A | -0.8614 | |
| 433 | T | A | -1.0812 | |
| 434 | H | A | -1.3907 | |
| 435 | P | A | 0.0000 | |
| 436 | L | A | 0.0000 | |
| 437 | L | A | 0.0000 | |
| 438 | V | A | 0.0000 | |
| 439 | F | A | 0.0000 | |
| 440 | V | A | 0.0000 | |
| 441 | N | A | -1.3045 | |
| 442 | P | A | -2.2386 | |
| 443 | K | A | -2.7469 | |
| 444 | S | A | -2.0153 | |
| 445 | G | A | -2.1446 | |
| 446 | G | A | -2.4591 | |
| 447 | K | A | -3.4465 | |
| 448 | Q | A | -2.7815 | |
| 449 | G | A | 0.0000 | |
| 450 | E | A | -2.9992 | |
| 451 | R | A | -2.5856 | |
| 452 | I | A | 0.0000 | |
| 453 | Y | A | -1.1132 | |
| 454 | R | A | -1.4577 | |
| 455 | K | A | -1.2329 | |
| 456 | F | A | 0.0000 | |
| 457 | Q | A | -0.4500 | |
| 458 | Y | A | 0.0000 | |
| 459 | L | A | 0.0000 | |
| 460 | L | A | 0.0000 | |
| 461 | N | A | 0.0000 | |
| 462 | P | A | -0.3853 | |
| 463 | R | A | -0.1074 | |
| 464 | Q | A | 0.0000 | |
| 465 | V | A | 0.0000 | |
| 466 | Y | A | -0.0853 | |
| 467 | S | A | -0.7380 | |
| 468 | L | A | 0.0000 | |
| 469 | S | A | -1.0270 | |
| 470 | G | A | -1.1634 | |
| 471 | N | A | -1.3898 | |
| 472 | G | A | 0.0000 | |
| 473 | P | A | 0.0000 | |
| 474 | M | A | -0.2827 | |
| 475 | P | A | 0.0046 | |
| 476 | G | A | 0.0000 | |
| 477 | L | A | 0.0000 | |
| 478 | H | A | -0.8140 | |
| 479 | F | A | 0.0000 | |
| 480 | F | A | 0.0000 | |
| 481 | R | A | -1.6940 | |
| 482 | D | A | -2.3612 | |
| 483 | V | A | 0.0000 | |
| 484 | P | A | -1.8033 | |
| 485 | D | A | -2.6605 | |
| 486 | F | A | 0.0000 | |
| 487 | R | A | -0.8778 | |
| 488 | V | A | 0.0000 | |
| 489 | L | A | 0.0000 | |
| 490 | A | A | 0.0000 | |
| 491 | C | A | 0.0000 | |
| 492 | G | A | 0.0000 | |
| 493 | G | A | -0.4654 | |
| 494 | D | A | 0.0000 | |
| 495 | G | A | -0.6073 | |
| 496 | T | A | 0.0000 | |
| 497 | V | A | 0.0000 | |
| 498 | G | A | 0.0045 | |
| 499 | W | A | 0.2859 | |
| 500 | I | A | 0.0000 | |
| 501 | L | A | 0.0000 | |
| 502 | D | A | -0.7773 | |
| 503 | C | A | 0.0000 | |
| 504 | I | A | 0.0000 | |
| 505 | E | A | -1.9477 | |
| 506 | K | A | -2.3612 | |
| 507 | A | A | 0.0000 | |
| 508 | N | A | -1.8854 | |
| 509 | V | A | 0.0000 | |
| 510 | V | A | 0.1798 | |
| 511 | K | A | -1.8060 | |
| 512 | H | A | -1.3413 | |
| 513 | P | A | 0.0000 | |
| 514 | P | A | 0.0000 | |
| 515 | V | A | 0.0000 | |
| 516 | A | A | 0.0000 | |
| 517 | I | A | 0.0000 | |
| 518 | L | A | 0.0000 | |
| 519 | P | A | 0.0000 | |
| 520 | L | A | 0.0000 | |
| 521 | G | A | -0.7677 | |
| 522 | T | A | -0.6048 | |
| 523 | G | A | -0.9451 | |
| 524 | N | A | 0.0000 | |
| 525 | D | A | 0.0000 | |
| 526 | L | A | 0.0000 | |
| 527 | A | A | 0.0000 | |
| 528 | R | A | -1.7518 | |
| 529 | C | A | 0.0000 | |
| 530 | L | A | 0.0000 | |
| 531 | R | A | -2.2440 | |
| 532 | W | A | -1.2785 | |
| 533 | G | A | -1.5080 | |
| 534 | G | A | -1.4567 | |
| 535 | G | A | -1.1358 | |
| 536 | Y | A | 0.0000 | |
| 537 | E | A | -2.7263 | |
| 538 | G | A | -2.3289 | |
| 539 | E | A | -2.9707 | |
| 540 | N | A | -2.6948 | |
| 541 | L | A | 0.0000 | |
| 542 | M | A | -1.6137 | |
| 543 | K | A | -2.8460 | |
| 544 | I | A | -1.8684 | |
| 545 | L | A | 0.0000 | |
| 546 | K | A | -2.3333 | |
| 547 | D | A | -2.1875 | |
| 548 | I | A | 0.0000 | |
| 549 | E | A | -2.1460 | |
| 550 | S | A | -1.4875 | |
| 551 | S | A | -1.4601 | |
| 552 | T | A | -1.1437 | |
| 553 | E | A | -1.5468 | |
| 554 | I | A | -0.3025 | |
| 555 | M | A | -0.3217 | |
| 556 | L | A | 0.0000 | |
| 557 | D | A | 0.0000 | |
| 558 | R | A | 0.0000 | |
| 559 | W | A | 0.0000 | |
| 560 | K | A | -1.5842 | |
| 561 | F | A | 0.0000 | |
| 562 | E | A | -1.9797 | |
| 563 | V | A | -1.0479 | |
| 564 | T | A | -1.5417 | |
| 565 | P | A | -2.8008 | |
| 566 | N | A | -3.3579 | |
| 567 | D | A | -4.5573 | |
| 568 | K | A | -4.6453 | |
| 569 | D | A | -4.6729 | |
| 570 | E | A | -4.9565 | |
| 571 | K | A | -4.0279 | |
| 572 | G | A | -2.6058 | |
| 573 | D | A | -1.7351 | |
| 574 | P | A | -0.6885 | |
| 575 | V | A | 0.1224 | |
| 576 | P | A | 0.1014 | |
| 577 | Y | A | 0.2248 | |
| 578 | S | A | -0.2940 | |
| 579 | I | A | -0.4150 | |
| 580 | I | A | 0.0000 | |
| 581 | N | A | 0.0000 | |
| 582 | N | A | 0.0000 | |
| 583 | Y | A | 0.0000 | |
| 584 | F | A | 0.0000 | |
| 585 | S | A | 0.0000 | |
| 586 | I | A | 0.0000 | |
| 587 | G | A | 0.0000 | |
| 588 | V | A | 0.0000 | |
| 589 | D | A | 0.0000 | |
| 590 | A | A | 0.0000 | |
| 591 | S | A | -0.2269 | |
| 592 | I | A | 0.0000 | |
| 593 | A | A | 0.0000 | |
| 594 | H | A | -0.5878 | |
| 595 | R | A | -0.5356 | |
| 596 | F | A | 0.0000 | |
| 597 | H | A | -1.5520 | |
| 598 | I | A | -1.1099 | |
| 599 | M | A | -1.8786 | |
| 600 | R | A | -3.6325 | |
| 601 | E | A | -3.6433 | |
| 602 | K | A | -3.4506 | |
| 603 | H | A | -3.3324 | |
| 604 | P | A | -3.3858 | |
| 605 | E | A | -3.6045 | |
| 606 | K | A | -3.2812 | |
| 607 | F | A | 0.0000 | |
| 608 | N | A | -2.9236 | |
| 609 | S | A | -1.2998 | |
| 610 | R | A | -0.4844 | |
| 611 | M | A | 0.5070 | |
| 612 | K | A | -0.4962 | |
| 613 | N | A | 0.0000 | |
| 614 | K | A | 0.4234 | |
| 615 | F | A | 1.6867 | |
| 616 | W | A | 0.4548 | |
| 617 | Y | A | 0.4822 | |
| 618 | F | A | 0.8579 | |
| 619 | E | A | -0.0807 | |
| 620 | F | A | 0.0000 | |
| 621 | G | A | 0.4043 | |
| 622 | T | A | 0.2771 | |
| 623 | S | A | 0.2788 | |
| 624 | E | A | 0.0000 | |
| 625 | T | A | 0.8394 | |
| 626 | F | A | 1.8397 | |
| 627 | S | A | 0.4519 | |
| 628 | A | A | -0.2742 | |
| 629 | T | A | -0.5745 | |
| 630 | C | A | 0.0000 | |
| 631 | K | A | -2.9440 | |
| 632 | K | A | -3.3112 | |
| 633 | L | A | 0.0000 | |
| 634 | H | A | -2.1476 | |
| 635 | E | A | -2.5668 | |
| 636 | S | A | -2.2548 | |
| 637 | V | A | 0.0000 | |
| 638 | E | A | -2.6052 | |
| 639 | I | A | 0.0000 | |
| 640 | E | A | -1.7127 | |
| 641 | C | A | 0.0000 | |
| 642 | D | A | -0.6957 | |
| 643 | G | A | -0.6013 | |
| 644 | V | A | -0.2067 | |
| 645 | Q | A | -1.7162 | |
| 646 | I | A | 0.0000 | |
| 647 | D | A | -1.8713 | |
| 648 | L | A | 0.0000 | |
| 649 | I | A | 0.3261 | |
| 650 | N | A | -0.7021 | |
| 651 | I | A | 0.0000 | |
| 652 | S | A | -1.4613 | |
| 653 | L | A | 0.0000 | |
| 654 | Q | A | -1.7464 | |
| 655 | G | A | 0.0000 | |
| 656 | I | A | 0.0000 | |
| 657 | A | A | 0.0000 | |
| 658 | I | A | 0.0000 | |
| 659 | L | A | 0.0000 | |
| 660 | N | A | 0.0000 | |
| 661 | I | A | 0.0000 | |
| 662 | P | A | -0.7662 | |
| 663 | S | A | 0.0000 | |
| 664 | M | A | 0.0000 | |
| 665 | H | A | -0.6624 | |
| 666 | G | A | -0.8619 | |
| 667 | G | A | -0.5834 | |
| 668 | S | A | 0.0000 | |
| 669 | N | A | -0.6145 | |
| 670 | L | A | 0.0000 | |
| 671 | W | A | 0.0000 | |
| 672 | G | A | 0.0000 | |
| 673 | E | A | -2.7249 | |
| 674 | S | A | -2.6423 | |
| 675 | K | A | -3.8348 | |
| 676 | K | A | -4.1584 | |
| 677 | K | A | -4.3025 | |
| 678 | R | A | -3.8691 | |
| 679 | S | A | -2.9680 | |
| 680 | H | A | -2.9582 | |
| 681 | R | A | -3.3233 | |
| 682 | R | A | -2.9031 | |
| 683 | I | A | -1.2111 | |
| 684 | E | A | -3.0980 | |
| 685 | K | A | -3.3312 | |
| 686 | K | A | -3.2343 | |
| 687 | G | A | -3.0047 | |
| 688 | S | A | -2.8851 | |
| 689 | D | A | -3.4792 | |
| 690 | K | A | -3.6571 | |
| 691 | R | A | -3.2461 | |
| 692 | P | A | -1.8804 | |
| 693 | T | A | -0.9702 | |
| 694 | L | A | -1.1680 | |
| 695 | T | A | -1.5385 | |
| 696 | D | A | -2.9419 | |
| 697 | A | A | -2.5011 | |
| 698 | K | A | -3.2854 | |
| 699 | E | A | -3.2219 | |
| 700 | L | A | 0.0000 | |
| 701 | K | A | -3.3101 | |
| 702 | F | A | -2.4289 | |
| 703 | A | A | 0.0000 | |
| 704 | S | A | -1.4512 | |
| 705 | Q | A | -1.3157 | |
| 706 | D | A | -1.9313 | |
| 707 | L | A | 0.0000 | |
| 708 | S | A | -1.4126 | |
| 709 | D | A | -2.5898 | |
| 710 | Q | A | -2.1727 | |
| 711 | L | A | -1.3969 | |
| 712 | L | A | 0.0000 | |
| 713 | E | A | 0.0000 | |
| 714 | V | A | 0.0000 | |
| 715 | V | A | 0.0000 | |
| 716 | G | A | 0.0000 | |
| 717 | L | A | 0.0000 | |
| 718 | E | A | -1.5707 | |
| 719 | G | A | 0.0000 | |
| 720 | A | A | 0.0000 | |
| 721 | M | A | 0.6889 | |
| 722 | E | A | 0.0000 | |
| 723 | M | A | 0.1209 | |
| 724 | G | A | 0.3843 | |
| 725 | Q | A | 0.0012 | |
| 726 | I | A | 0.0000 | |
| 727 | Y | A | 0.7658 | |
| 728 | T | A | 0.3344 | |
| 729 | G | A | 0.0893 | |
| 730 | L | A | 0.8655 | |
| 731 | K | A | -0.2587 | |
| 732 | S | A | -0.7790 | |
| 733 | A | A | -0.7953 | |
| 734 | G | A | -1.0300 | |
| 735 | R | A | -1.3605 | |
| 736 | R | A | -1.3054 | |
| 737 | L | A | 0.0000 | |
| 738 | A | A | 0.0000 | |
| 739 | Q | A | 0.0000 | |
| 740 | C | A | 0.0000 | |
| 741 | S | A | -1.1392 | |
| 742 | S | A | -0.7995 | |
| 743 | V | A | 0.0000 | |
| 744 | V | A | -1.3457 | |
| 745 | I | A | 0.0000 | |
| 746 | R | A | -2.7236 | |
| 747 | T | A | 0.0000 | |
| 748 | S | A | -1.6035 | |
| 749 | K | A | -1.3824 | |
| 750 | S | A | -0.5277 | |
| 751 | L | A | 0.0000 | |
| 752 | P | A | 0.0000 | |
| 753 | M | A | 0.0000 | |
| 754 | Q | A | 0.0000 | |
| 755 | I | A | 0.0000 | |
| 756 | D | A | -0.6466 | |
| 757 | G | A | -1.0317 | |
| 758 | E | A | -0.9980 | |
| 759 | P | A | 0.0000 | |
| 760 | W | A | 0.0000 | |
| 761 | M | A | -0.1497 | |
| 762 | Q | A | 0.0000 | |
| 763 | T | A | -1.8901 | |
| 764 | P | A | -1.7308 | |
| 765 | C | A | 0.0000 | |
| 766 | T | A | 0.0000 | |
| 767 | I | A | 0.0000 | |
| 768 | K | A | -2.0812 | |
| 769 | I | A | 0.0000 | |
| 770 | T | A | -1.2333 | |
| 771 | H | A | -1.0803 | |
| 772 | K | A | -1.2868 | |
| 773 | N | A | -1.0329 | |
| 774 | Q | A | -0.8145 | |
| 775 | A | A | 0.0000 | |
| 776 | P | A | -0.5070 | |
| 777 | M | A | 0.0000 | |
| 778 | L | A | 0.0000 | |
| 779 | M | A | -0.9353 | |
| 780 | G | A | 0.0000 | |
| 781 | P | A | -1.3774 | |
| 782 | P | A | -1.3049 | |
| 783 | P | A | -1.5480 | |
| 784 | K | A | -1.8061 | |
| 785 | T | A | -0.3189 | |
| 786 | G | A | 0.8373 | |
| 787 | L | A | 2.4947 | |
| 788 | F | A | 3.4291 | |
| 789 | C | A | 2.0791 | |
| 790 | S | A | 1.4685 | |
| 791 | L | A | 2.0411 | |
| 792 | I | A | 1.2716 | |
| 793 | K | A | -1.5676 | |
| 794 | R | A | -2.7001 | |
| 795 | T | A | -2.2137 | |
| 796 | R | A | -3.6814 | |
| 797 | N | A | -4.4388 | |
| 798 | R | A | -4.5898 | |
| 799 | S | A | -3.4635 | |
| 800 | K | A | -3.8731 | |
| 801 | E | A | -3.3267 |
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 | -0.992 | 6.1668 | View | CSV | PDB |
| 4.5 | -1.0559 | 6.1673 | View | CSV | PDB |
| 5.0 | -1.1335 | 6.1688 | View | CSV | PDB |
| 5.5 | -1.2063 | 6.1733 | View | CSV | PDB |
| 6.0 | -1.2533 | 6.1849 | View | CSV | PDB |
| 6.5 | -1.261 | 6.209 | View | CSV | PDB |
| 7.0 | -1.2321 | 6.2457 | View | CSV | PDB |
| 7.5 | -1.1804 | 6.2901 | View | CSV | PDB |
| 8.0 | -1.1169 | 6.3377 | View | CSV | PDB |
| 8.5 | -1.0453 | 6.3863 | View | CSV | PDB |
| 9.0 | -0.9663 | 6.435 | 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