| Chain sequence(s) | MNFQAGGGQSPQQQQSLAAPGGGGSGGGGAGGGGQFGGAGPGAGGGGPSQQLAGGPPQQFALSNSAAIRAEIQRFESVHPNIYAIYDLIERIEDLALQNQIREHVISIEDSFVNSQEWTLSRSVPELKVGIVGNLSSGKSALVHRYLTGTYVQEESPEGGRFKKEIVVDGQSYLLLIRDEGGPPELQFAAWVDAVVFVFSLEDEISFQTVYNYFLRLCSFRNASEVPMVLVGTQDAISAANPRVIDDSRARKLSTDLKRCTYYETCATYGLNVERVFQDVAQKVVALRKKQQLAIGPCKSLPNSPSHSAVSAASIPAVHINQATNGGGSAFSDYSSSVPSTPSISQRELRIETIAASSTPTPIRKQSKRRSNIFTSRKGADPDREKKAAECKVDSIGSGRAIPIKQGILLKRSGKSLNKEWKKKYVTLCDNGLLTYHPSLHDYMQNIHGKEIDLLRTTVKVPGKRLPRATPSTAPGTSPRGANGLALERSNTQLGGTTETEESFEFVVVSLTGQTWHFEASTAEERELWVQSVQAQILASLQGCRSAKDKTRLGNQSTALAVQTVRTARGNSFCVDCEAPNPDWASLNLGALMCIECSGIHRHLGAHLSRVRSLDLDDWPPELLAVMTAMGNALANSVWEGALDGYSKPGPEACREEKERWIRAKYEQKLFLAPLPSSDVPLGQQLLRAVVEDDLRLLVMLLAHGSKEEVNETYGDGDGRTALHLSSAMANVVFTQLLIWYGVDVRSRDARGLTPLAYARRAGSQECADILIQHGCPGEGCGLAPTPNREPANGNNPSAELHRSPSIL 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 partially or entirely disordered. Average 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 (00:09:22)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/587f277cad5dd9/tmp/folded.pdb (00:09:22)
[INFO] Main: Simulation completed successfully. (00:21:18)
|
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 | 0.8429 | |
| 2 | N | A | -0.0960 | |
| 3 | F | A | 0.9150 | |
| 4 | Q | A | -0.4849 | |
| 5 | A | A | -0.4818 | |
| 6 | G | A | -1.0682 | |
| 7 | G | A | -1.1881 | |
| 8 | G | A | -1.4190 | |
| 9 | Q | A | -1.6697 | |
| 10 | S | A | -1.2870 | |
| 11 | P | A | -1.5119 | |
| 12 | Q | A | -2.3223 | |
| 13 | Q | A | -2.7824 | |
| 14 | Q | A | -2.7342 | |
| 15 | Q | A | -1.7764 | |
| 16 | S | A | -0.3403 | |
| 17 | L | A | 1.2301 | |
| 18 | A | A | 0.7325 | |
| 19 | A | A | 0.1707 | |
| 20 | P | A | -0.5398 | |
| 21 | G | A | -0.9441 | |
| 22 | G | A | -1.1123 | |
| 23 | G | A | -1.1018 | |
| 24 | G | A | -1.0337 | |
| 25 | S | A | -0.9020 | |
| 26 | G | A | -1.0365 | |
| 27 | G | A | -1.0997 | |
| 28 | G | A | -1.0404 | |
| 29 | G | A | -0.9093 | |
| 30 | A | A | -0.6788 | |
| 31 | G | A | -0.8608 | |
| 32 | G | A | -1.1846 | |
| 33 | G | A | -1.3394 | |
| 34 | G | A | -0.9927 | |
| 35 | Q | A | -0.7593 | |
| 36 | F | A | 0.8953 | |
| 37 | G | A | 0.1178 | |
| 38 | G | A | -0.3850 | |
| 39 | A | A | -0.6258 | |
| 40 | G | A | -0.7646 | |
| 41 | P | A | -0.7265 | |
| 42 | G | A | -0.7428 | |
| 43 | A | A | -0.5604 | |
| 44 | G | A | -0.9089 | |
| 45 | G | A | -1.0499 | |
| 46 | G | A | -1.0751 | |
| 47 | G | A | -1.0826 | |
| 48 | P | A | -1.1422 | |
| 49 | S | A | -1.2719 | |
| 50 | Q | A | -1.6211 | |
| 51 | Q | A | -1.1496 | |
| 52 | L | A | 0.5415 | |
| 53 | A | A | 0.0197 | |
| 54 | G | A | -0.5056 | |
| 55 | G | A | -0.8674 | |
| 56 | P | A | -0.8678 | |
| 57 | P | A | -0.8432 | |
| 58 | Q | A | -1.1801 | |
| 59 | Q | A | -0.5576 | |
| 60 | F | A | 1.2241 | |
| 61 | A | A | 0.6204 | |
| 62 | L | A | 1.3346 | |
| 63 | S | A | 0.7675 | |
| 64 | N | A | 0.0525 | |
| 65 | S | A | 0.3960 | |
| 66 | A | A | -0.2944 | |
| 67 | A | A | -0.6009 | |
| 68 | I | A | 0.0000 | |
| 69 | R | A | -2.3889 | |
| 70 | A | A | -1.5620 | |
| 71 | E | A | -1.7178 | |
| 72 | I | A | -2.1835 | |
| 73 | Q | A | -2.9950 | |
| 74 | R | A | -2.7141 | |
| 75 | F | A | 0.0000 | |
| 76 | E | A | -2.6983 | |
| 77 | S | A | -1.9608 | |
| 78 | V | A | -1.0536 | |
| 79 | H | A | -0.8807 | |
| 80 | P | A | -0.6333 | |
| 81 | N | A | -0.9343 | |
| 82 | I | A | 0.0000 | |
| 83 | Y | A | 0.8891 | |
| 84 | A | A | 0.2104 | |
| 85 | I | A | 0.5547 | |
| 86 | Y | A | -0.1209 | |
| 87 | D | A | -1.4149 | |
| 88 | L | A | 0.0391 | |
| 89 | I | A | 0.0000 | |
| 90 | E | A | -2.8902 | |
| 91 | R | A | -2.8639 | |
| 92 | I | A | -1.7963 | |
| 93 | E | A | -2.5638 | |
| 94 | D | A | -1.6855 | |
| 95 | L | A | -0.0221 | |
| 96 | A | A | 0.0747 | |
| 97 | L | A | -0.0164 | |
| 98 | Q | A | -0.9659 | |
| 99 | N | A | -1.4887 | |
| 100 | Q | A | -1.6070 | |
| 101 | I | A | -0.6284 | |
| 102 | R | A | -1.6155 | |
| 103 | E | A | -2.3396 | |
| 104 | H | A | -1.5549 | |
| 105 | V | A | 0.0000 | |
| 106 | I | A | -0.3113 | |
| 107 | S | A | 0.0375 | |
| 108 | I | A | 1.2963 | |
| 109 | E | A | 0.3695 | |
| 110 | D | A | -0.0758 | |
| 111 | S | A | 0.1275 | |
| 112 | F | A | 0.2402 | |
| 113 | V | A | 0.0000 | |
| 114 | N | A | -1.2948 | |
| 115 | S | A | -1.4602 | |
| 116 | Q | A | -1.7806 | |
| 117 | E | A | -1.7273 | |
| 118 | W | A | -0.1264 | |
| 119 | T | A | -0.3140 | |
| 120 | L | A | 0.5616 | |
| 121 | S | A | -0.2579 | |
| 122 | R | A | -1.6140 | |
| 123 | S | A | -0.9346 | |
| 124 | V | A | -0.4895 | |
| 125 | P | A | -0.4598 | |
| 126 | E | A | -0.6681 | |
| 127 | L | A | 0.0000 | |
| 128 | K | A | -0.5907 | |
| 129 | V | A | 0.0000 | |
| 130 | G | A | 0.0000 | |
| 131 | I | A | 0.0000 | |
| 132 | V | A | 0.0000 | |
| 133 | G | A | 0.0000 | |
| 134 | N | A | -0.3313 | |
| 135 | L | A | -0.5844 | |
| 136 | S | A | -0.0425 | |
| 137 | S | A | 0.0000 | |
| 138 | G | A | -0.7349 | |
| 139 | K | A | 0.0000 | |
| 140 | S | A | 0.0000 | |
| 141 | A | A | 0.0000 | |
| 142 | L | A | 0.0000 | |
| 143 | V | A | 0.0000 | |
| 144 | H | A | -0.6214 | |
| 145 | R | A | -0.4152 | |
| 146 | Y | A | 0.0000 | |
| 147 | L | A | -0.2169 | |
| 148 | T | A | -0.1486 | |
| 149 | G | A | -0.4765 | |
| 150 | T | A | 0.0619 | |
| 151 | Y | A | -0.0582 | |
| 152 | V | A | -0.8040 | |
| 153 | Q | A | -2.0314 | |
| 154 | E | A | -2.6135 | |
| 155 | E | A | -2.1936 | |
| 156 | S | A | -1.6909 | |
| 157 | P | A | -1.6427 | |
| 158 | E | A | -2.1077 | |
| 159 | G | A | -1.3114 | |
| 160 | G | A | -0.6339 | |
| 161 | R | A | 0.0000 | |
| 162 | F | A | -0.1835 | |
| 163 | K | A | -0.9505 | |
| 164 | K | A | -0.8081 | |
| 165 | E | A | -0.4639 | |
| 166 | I | A | 0.0000 | |
| 167 | V | A | 0.8513 | |
| 168 | V | A | 0.0000 | |
| 169 | D | A | -1.9131 | |
| 170 | G | A | -1.1077 | |
| 171 | Q | A | -0.2329 | |
| 172 | S | A | 0.0000 | |
| 173 | Y | A | 0.1965 | |
| 174 | L | A | 0.0000 | |
| 175 | L | A | 0.0000 | |
| 176 | L | A | 0.0000 | |
| 177 | I | A | 0.0000 | |
| 178 | R | A | -0.3312 | |
| 179 | D | A | 0.0000 | |
| 180 | E | A | -1.0253 | |
| 181 | G | A | -1.2422 | |
| 182 | G | A | -0.9131 | |
| 183 | P | A | -1.0761 | |
| 184 | P | A | 0.0000 | |
| 185 | E | A | -0.8701 | |
| 186 | L | A | 0.4507 | |
| 187 | Q | A | -0.6550 | |
| 188 | F | A | 0.0000 | |
| 189 | A | A | 0.0000 | |
| 190 | A | A | -0.0296 | |
| 191 | W | A | -0.2884 | |
| 192 | V | A | 0.0000 | |
| 193 | D | A | -0.7554 | |
| 194 | A | A | 0.0000 | |
| 195 | V | A | 0.0000 | |
| 196 | V | A | 0.0000 | |
| 197 | F | A | 0.0000 | |
| 198 | V | A | 0.0000 | |
| 199 | F | A | 0.0000 | |
| 200 | S | A | 0.0000 | |
| 201 | L | A | 0.0000 | |
| 202 | E | A | -0.2863 | |
| 203 | D | A | 0.0572 | |
| 204 | E | A | 0.3882 | |
| 205 | I | A | 1.2849 | |
| 206 | S | A | 0.0000 | |
| 207 | F | A | -0.0992 | |
| 208 | Q | A | -0.6001 | |
| 209 | T | A | -0.3668 | |
| 210 | V | A | 0.0000 | |
| 211 | Y | A | -0.5320 | |
| 212 | N | A | -1.2141 | |
| 213 | Y | A | 0.0000 | |
| 214 | F | A | 0.0000 | |
| 215 | L | A | 0.2361 | |
| 216 | R | A | -0.8835 | |
| 217 | L | A | 0.0000 | |
| 218 | C | A | -0.3252 | |
| 219 | S | A | -0.1839 | |
| 220 | F | A | 0.1558 | |
| 221 | R | A | -0.9561 | |
| 222 | N | A | -1.8963 | |
| 223 | A | A | -1.4497 | |
| 224 | S | A | -1.7114 | |
| 225 | E | A | -2.4950 | |
| 226 | V | A | 0.0000 | |
| 227 | P | A | -0.8478 | |
| 228 | M | A | 0.0000 | |
| 229 | V | A | 0.0000 | |
| 230 | L | A | 0.0000 | |
| 231 | V | A | 0.0000 | |
| 232 | G | A | 0.0000 | |
| 233 | T | A | 0.0000 | |
| 234 | Q | A | -0.1926 | |
| 235 | D | A | -0.1497 | |
| 236 | A | A | -0.3616 | |
| 237 | I | A | 0.0796 | |
| 238 | S | A | -0.3353 | |
| 239 | A | A | -0.2355 | |
| 240 | A | A | -0.2985 | |
| 241 | N | A | -0.7666 | |
| 242 | P | A | -0.5336 | |
| 243 | R | A | -0.7034 | |
| 244 | V | A | 0.3358 | |
| 245 | I | A | 0.0000 | |
| 246 | D | A | -2.3992 | |
| 247 | D | A | -2.3467 | |
| 248 | S | A | -2.4055 | |
| 249 | R | A | -2.6863 | |
| 250 | A | A | 0.0000 | |
| 251 | R | A | -3.7797 | |
| 252 | K | A | -3.6649 | |
| 253 | L | A | 0.0000 | |
| 254 | S | A | 0.0000 | |
| 255 | T | A | -3.3919 | |
| 256 | D | A | -3.4446 | |
| 257 | L | A | 0.0000 | |
| 258 | K | A | -3.1861 | |
| 259 | R | A | -3.5534 | |
| 260 | C | A | -1.7933 | |
| 261 | T | A | -0.8013 | |
| 262 | Y | A | -0.7229 | |
| 263 | Y | A | -0.3364 | |
| 264 | E | A | -0.2138 | |
| 265 | T | A | 0.0000 | |
| 266 | C | A | 0.0000 | |
| 267 | A | A | 0.0000 | |
| 268 | T | A | 0.4714 | |
| 269 | Y | A | 1.2719 | |
| 270 | G | A | 0.2770 | |
| 271 | L | A | 0.1243 | |
| 272 | N | A | -1.0338 | |
| 273 | V | A | 0.0000 | |
| 274 | E | A | -2.8755 | |
| 275 | R | A | -2.8976 | |
| 276 | V | A | 0.0000 | |
| 277 | F | A | 0.0000 | |
| 278 | Q | A | -1.7644 | |
| 279 | D | A | -1.7221 | |
| 280 | V | A | 0.0000 | |
| 281 | A | A | 0.0000 | |
| 282 | Q | A | -1.6085 | |
| 283 | K | A | -1.1475 | |
| 284 | V | A | 0.0000 | |
| 285 | V | A | 0.0000 | |
| 286 | A | A | -1.5880 | |
| 287 | L | A | -1.6585 | |
| 288 | R | A | -2.5350 | |
| 289 | K | A | -2.8191 | |
| 290 | K | A | -2.5334 | |
| 291 | Q | A | -2.3176 | |
| 292 | Q | A | -1.6014 | |
| 293 | L | A | 0.1295 | |
| 294 | A | A | 0.1145 | |
| 295 | I | A | 1.4795 | |
| 296 | G | A | 0.5359 | |
| 297 | P | A | -0.0733 | |
| 298 | C | A | 0.1019 | |
| 299 | K | A | -1.2252 | |
| 300 | S | A | -0.3664 | |
| 301 | L | A | 0.6386 | |
| 302 | P | A | -0.4367 | |
| 303 | N | A | -1.2155 | |
| 304 | S | A | -1.0015 | |
| 305 | P | A | -1.0552 | |
| 306 | S | A | -1.0486 | |
| 307 | H | A | -1.2746 | |
| 308 | S | A | -0.4117 | |
| 309 | A | A | 0.5965 | |
| 310 | V | A | 1.6685 | |
| 311 | S | A | 0.7065 | |
| 312 | A | A | 0.3082 | |
| 313 | A | A | 0.3288 | |
| 314 | S | A | 0.7691 | |
| 315 | I | A | 1.7837 | |
| 316 | P | A | 1.2365 | |
| 317 | A | A | 1.0693 | |
| 318 | V | A | 1.7141 | |
| 319 | H | A | 0.7186 | |
| 320 | I | A | 1.0138 | |
| 321 | N | A | -1.1760 | |
| 322 | Q | A | -1.4193 | |
| 323 | A | A | -1.0126 | |
| 324 | T | A | -1.2317 | |
| 325 | N | A | -1.6938 | |
| 326 | G | A | -1.4926 | |
| 327 | G | A | -1.3586 | |
| 328 | G | A | -1.0405 | |
| 329 | S | A | -0.2251 | |
| 330 | A | A | 0.7058 | |
| 331 | F | A | 1.4321 | |
| 332 | S | A | 0.2419 | |
| 333 | D | A | -0.7937 | |
| 334 | Y | A | 0.1154 | |
| 335 | S | A | -0.1408 | |
| 336 | S | A | 0.0467 | |
| 337 | S | A | 0.4326 | |
| 338 | V | A | 1.4333 | |
| 339 | P | A | 0.4475 | |
| 340 | S | A | -0.0066 | |
| 341 | T | A | -0.0122 | |
| 342 | P | A | -0.0264 | |
| 343 | S | A | 0.5474 | |
| 344 | I | A | 1.4749 | |
| 345 | S | A | -0.2541 | |
| 346 | Q | A | -2.1296 | |
| 347 | R | A | -3.0864 | |
| 348 | E | A | -2.6033 | |
| 349 | L | A | -0.2389 | |
| 350 | R | A | -0.8502 | |
| 351 | I | A | 0.4275 | |
| 352 | E | A | -0.7394 | |
| 353 | T | A | 0.4895 | |
| 354 | I | A | 1.6724 | |
| 355 | A | A | 0.9858 | |
| 356 | A | A | 0.3738 | |
| 357 | S | A | -0.2904 | |
| 358 | S | A | -0.3941 | |
| 359 | T | A | -0.3678 | |
| 360 | P | A | -0.4246 | |
| 361 | T | A | 0.1120 | |
| 362 | P | A | 0.2639 | |
| 363 | I | A | 0.4050 | |
| 364 | R | A | -1.8939 | |
| 365 | K | A | -2.8362 | |
| 366 | Q | A | -2.7642 | |
| 367 | S | A | -2.4282 | |
| 368 | K | A | -3.4280 | |
| 369 | R | A | -3.7347 | |
| 370 | R | A | -3.4198 | |
| 371 | S | A | -1.6931 | |
| 372 | N | A | -0.3955 | |
| 373 | I | A | 2.2752 | |
| 374 | F | A | 2.5808 | |
| 375 | T | A | 0.8561 | |
| 376 | S | A | -0.9893 | |
| 377 | R | A | -2.8453 | |
| 378 | K | A | -2.7448 | |
| 379 | G | A | -2.0205 | |
| 380 | A | A | -1.8524 | |
| 381 | D | A | -2.5496 | |
| 382 | P | A | -2.6918 | |
| 383 | D | A | -3.9309 | |
| 384 | R | A | -4.4992 | |
| 385 | E | A | -4.4452 | |
| 386 | K | A | -4.1103 | |
| 387 | K | A | -3.4316 | |
| 388 | A | A | -1.8127 | |
| 389 | A | A | -1.8375 | |
| 390 | E | A | -1.8523 | |
| 391 | C | A | -0.7180 | |
| 392 | K | A | -1.4415 | |
| 393 | V | A | 0.2373 | |
| 394 | D | A | -0.8684 | |
| 395 | S | A | -0.1176 | |
| 396 | I | A | 1.2624 | |
| 397 | G | A | -0.2150 | |
| 398 | S | A | -0.5455 | |
| 399 | G | A | -0.8264 | |
| 400 | R | A | -1.1579 | |
| 401 | A | A | -0.0416 | |
| 402 | I | A | 1.4088 | |
| 403 | P | A | 0.6680 | |
| 404 | I | A | 1.3200 | |
| 405 | K | A | -0.0742 | |
| 406 | Q | A | -0.6305 | |
| 407 | G | A | -0.3013 | |
| 408 | I | A | 0.2950 | |
| 409 | L | A | 0.0000 | |
| 410 | L | A | -1.1535 | |
| 411 | K | A | -1.4529 | |
| 412 | R | A | -2.4204 | |
| 413 | S | A | -2.1431 | |
| 414 | G | A | -1.9111 | |
| 415 | K | A | -2.2949 | |
| 416 | S | A | -1.5314 | |
| 417 | L | A | -0.2100 | |
| 418 | N | A | -2.1157 | |
| 419 | K | A | -3.1309 | |
| 420 | E | A | -2.9306 | |
| 421 | W | A | -2.2198 | |
| 422 | K | A | -2.7488 | |
| 423 | K | A | -2.2302 | |
| 424 | K | A | -1.0398 | |
| 425 | Y | A | 0.0000 | |
| 426 | V | A | 0.0000 | |
| 427 | T | A | 0.0000 | |
| 428 | L | A | 0.0000 | |
| 429 | C | A | 0.0000 | |
| 430 | D | A | -1.5501 | |
| 431 | N | A | -1.8001 | |
| 432 | G | A | 0.0000 | |
| 433 | L | A | -1.4990 | |
| 434 | L | A | 0.0000 | |
| 435 | T | A | -1.4842 | |
| 436 | Y | A | 0.0000 | |
| 437 | H | A | 0.0000 | |
| 438 | P | A | -0.9394 | |
| 439 | S | A | -0.2192 | |
| 440 | L | A | 0.1946 | |
| 441 | H | A | -0.7325 | |
| 442 | D | A | -0.8445 | |
| 443 | Y | A | -0.5801 | |
| 444 | M | A | -0.2650 | |
| 445 | Q | A | -1.4192 | |
| 446 | N | A | -1.5842 | |
| 447 | I | A | -0.6894 | |
| 448 | H | A | -1.3783 | |
| 449 | G | A | -1.9137 | |
| 450 | K | A | -2.2744 | |
| 451 | E | A | -2.7095 | |
| 452 | I | A | 0.0000 | |
| 453 | D | A | -2.1927 | |
| 454 | L | A | 0.0000 | |
| 455 | L | A | -0.2795 | |
| 456 | R | A | -1.3396 | |
| 457 | T | A | 0.0000 | |
| 458 | T | A | -0.3173 | |
| 459 | V | A | -0.6076 | |
| 460 | K | A | -1.5838 | |
| 461 | V | A | -1.3390 | |
| 462 | P | A | -1.5006 | |
| 463 | G | A | -1.8468 | |
| 464 | K | A | -2.6847 | |
| 465 | R | A | -2.3431 | |
| 466 | L | A | -0.5400 | |
| 467 | P | A | -1.0708 | |
| 468 | R | A | -1.8428 | |
| 469 | A | A | -0.8359 | |
| 470 | T | A | -0.7283 | |
| 471 | P | A | -0.5953 | |
| 472 | S | A | -0.3947 | |
| 473 | T | A | -0.3375 | |
| 474 | A | A | -0.2854 | |
| 475 | P | A | -0.5192 | |
| 476 | G | A | -0.7064 | |
| 477 | T | A | -0.5040 | |
| 478 | S | A | -0.9068 | |
| 479 | P | A | -1.4087 | |
| 480 | R | A | -2.2235 | |
| 481 | G | A | -1.6261 | |
| 482 | A | A | -1.2704 | |
| 483 | N | A | -1.2751 | |
| 484 | G | A | -0.3926 | |
| 485 | L | A | 1.2637 | |
| 486 | A | A | 1.1544 | |
| 487 | L | A | 0.6149 | |
| 488 | E | A | -2.0040 | |
| 489 | R | A | -2.8154 | |
| 490 | S | A | -2.0740 | |
| 491 | N | A | -2.3110 | |
| 492 | T | A | -0.9674 | |
| 493 | Q | A | -0.8663 | |
| 494 | L | A | 0.6247 | |
| 495 | G | A | -0.2385 | |
| 496 | G | A | -0.6514 | |
| 497 | T | A | -0.7274 | |
| 498 | T | A | -1.4476 | |
| 499 | E | A | -2.7316 | |
| 500 | T | A | -2.4095 | |
| 501 | E | A | -3.2555 | |
| 502 | E | A | -2.9969 | |
| 503 | S | A | -1.6355 | |
| 504 | F | A | -1.1419 | |
| 505 | E | A | -0.8757 | |
| 506 | F | A | 0.0000 | |
| 507 | V | A | -0.3852 | |
| 508 | V | A | 0.0000 | |
| 509 | V | A | -0.3819 | |
| 510 | S | A | -0.3968 | |
| 511 | L | A | 0.6521 | |
| 512 | T | A | -0.1860 | |
| 513 | G | A | -0.5432 | |
| 514 | Q | A | -1.0750 | |
| 515 | T | A | -0.4426 | |
| 516 | W | A | -0.2986 | |
| 517 | H | A | -0.5062 | |
| 518 | F | A | 0.0000 | |
| 519 | E | A | -0.6593 | |
| 520 | A | A | 0.0000 | |
| 521 | S | A | -0.4309 | |
| 522 | T | A | -1.1080 | |
| 523 | A | A | -1.4512 | |
| 524 | E | A | -2.0399 | |
| 525 | E | A | -1.3066 | |
| 526 | R | A | 0.0000 | |
| 527 | E | A | -1.5818 | |
| 528 | L | A | -0.2429 | |
| 529 | W | A | 0.0000 | |
| 530 | V | A | -0.8950 | |
| 531 | Q | A | -1.1364 | |
| 532 | S | A | -0.1251 | |
| 533 | V | A | 0.0000 | |
| 534 | Q | A | -0.4537 | |
| 535 | A | A | 0.1374 | |
| 536 | Q | A | 0.0000 | |
| 537 | I | A | 0.0000 | |
| 538 | L | A | 1.5748 | |
| 539 | A | A | 0.2306 | |
| 540 | S | A | -0.0081 | |
| 541 | L | A | 1.0667 | |
| 542 | Q | A | -0.4711 | |
| 543 | G | A | -0.7552 | |
| 544 | C | A | -0.2239 | |
| 545 | R | A | -2.0429 | |
| 546 | S | A | -2.3030 | |
| 547 | A | A | -2.0948 | |
| 548 | K | A | -3.2249 | |
| 549 | D | A | -3.7524 | |
| 550 | K | A | -3.3395 | |
| 551 | T | A | -2.5196 | |
| 552 | R | A | -2.9871 | |
| 553 | L | A | -0.5520 | |
| 554 | G | A | -1.0173 | |
| 555 | N | A | -1.3488 | |
| 556 | Q | A | -1.1726 | |
| 557 | S | A | -0.3816 | |
| 558 | T | A | -0.6923 | |
| 559 | A | A | -0.3457 | |
| 560 | L | A | 0.7642 | |
| 561 | A | A | 0.0889 | |
| 562 | V | A | -0.2530 | |
| 563 | Q | A | -0.6758 | |
| 564 | T | A | -0.3669 | |
| 565 | V | A | 0.0000 | |
| 566 | R | A | -1.8451 | |
| 567 | T | A | -1.4494 | |
| 568 | A | A | -1.3958 | |
| 569 | R | A | -1.9790 | |
| 570 | G | A | -1.1580 | |
| 571 | N | A | 0.0000 | |
| 572 | S | A | -1.2704 | |
| 573 | F | A | -0.8313 | |
| 574 | C | A | 0.0000 | |
| 575 | V | A | 0.0000 | |
| 576 | D | A | 0.0000 | |
| 577 | C | A | 0.0000 | |
| 578 | E | A | -1.6625 | |
| 579 | A | A | -1.0663 | |
| 580 | P | A | -1.0867 | |
| 581 | N | A | -1.7701 | |
| 582 | P | A | 0.0000 | |
| 583 | D | A | -0.9224 | |
| 584 | W | A | -0.2346 | |
| 585 | A | A | 0.0000 | |
| 586 | S | A | 0.0000 | |
| 587 | L | A | 0.0000 | |
| 588 | N | A | 0.0000 | |
| 589 | L | A | 0.0000 | |
| 590 | G | A | 0.0000 | |
| 591 | A | A | 0.0000 | |
| 592 | L | A | 0.0000 | |
| 593 | M | A | 0.0000 | |
| 594 | C | A | 0.2737 | |
| 595 | I | A | 1.5816 | |
| 596 | E | A | -0.0079 | |
| 597 | C | A | 0.0000 | |
| 598 | S | A | 0.0000 | |
| 599 | G | A | -0.8011 | |
| 600 | I | A | 0.0000 | |
| 601 | H | A | 0.0000 | |
| 602 | R | A | -2.5303 | |
| 603 | H | A | -2.0326 | |
| 604 | L | A | 0.0000 | |
| 605 | G | A | -1.3338 | |
| 606 | A | A | -1.0745 | |
| 607 | H | A | -0.9475 | |
| 608 | L | A | -0.9946 | |
| 609 | S | A | 0.0000 | |
| 610 | R | A | -1.1455 | |
| 611 | V | A | 0.0000 | |
| 612 | R | A | -1.5404 | |
| 613 | S | A | 0.0000 | |
| 614 | L | A | 0.0000 | |
| 615 | D | A | -1.6247 | |
| 616 | L | A | -0.7787 | |
| 617 | D | A | -1.8784 | |
| 618 | D | A | -2.3960 | |
| 619 | W | A | 0.0000 | |
| 620 | P | A | -0.8668 | |
| 621 | P | A | -0.8860 | |
| 622 | E | A | -0.9893 | |
| 623 | L | A | -0.3401 | |
| 624 | L | A | 0.0000 | |
| 625 | A | A | -0.1094 | |
| 626 | V | A | 0.0000 | |
| 627 | M | A | 0.0000 | |
| 628 | T | A | -0.4451 | |
| 629 | A | A | -0.1198 | |
| 630 | M | A | 0.0000 | |
| 631 | G | A | 0.0000 | |
| 632 | N | A | 0.0000 | |
| 633 | A | A | -0.5085 | |
| 634 | L | A | -0.4225 | |
| 635 | A | A | 0.0000 | |
| 636 | N | A | -0.3043 | |
| 637 | S | A | -0.4179 | |
| 638 | V | A | 0.0000 | |
| 639 | W | A | 0.0000 | |
| 640 | E | A | -0.3929 | |
| 641 | G | A | -0.6108 | |
| 642 | A | A | -0.4617 | |
| 643 | L | A | -0.2113 | |
| 644 | D | A | -1.4490 | |
| 645 | G | A | -0.7584 | |
| 646 | Y | A | 0.3407 | |
| 647 | S | A | -0.1318 | |
| 648 | K | A | -0.5880 | |
| 649 | P | A | -1.4303 | |
| 650 | G | A | -1.3985 | |
| 651 | P | A | -1.5161 | |
| 652 | E | A | -2.1438 | |
| 653 | A | A | -1.7423 | |
| 654 | C | A | -1.7908 | |
| 655 | R | A | -3.0691 | |
| 656 | E | A | -3.6523 | |
| 657 | E | A | -3.5876 | |
| 658 | K | A | 0.0000 | |
| 659 | E | A | -3.1731 | |
| 660 | R | A | -3.4997 | |
| 661 | W | A | 0.0000 | |
| 662 | I | A | 0.0000 | |
| 663 | R | A | -2.6502 | |
| 664 | A | A | -1.7726 | |
| 665 | K | A | 0.0000 | |
| 666 | Y | A | 0.0000 | |
| 667 | E | A | -2.6875 | |
| 668 | Q | A | -2.3498 | |
| 669 | K | A | -1.6947 | |
| 670 | L | A | -0.4086 | |
| 671 | F | A | 0.0000 | |
| 672 | L | A | 0.0000 | |
| 673 | A | A | 0.0000 | |
| 674 | P | A | -0.1768 | |
| 675 | L | A | 0.2503 | |
| 676 | P | A | -0.2744 | |
| 677 | S | A | -0.5876 | |
| 678 | S | A | -1.0217 | |
| 679 | D | A | -1.8318 | |
| 680 | V | A | -0.8111 | |
| 681 | P | A | -0.8236 | |
| 682 | L | A | 0.0000 | |
| 683 | G | A | 0.0000 | |
| 684 | Q | A | -0.8390 | |
| 685 | Q | A | -1.0239 | |
| 686 | L | A | 0.0000 | |
| 687 | L | A | 0.0000 | |
| 688 | R | A | -1.8496 | |
| 689 | A | A | 0.0000 | |
| 690 | V | A | 0.0000 | |
| 691 | V | A | -0.0787 | |
| 692 | E | A | -2.2765 | |
| 693 | D | A | -2.7261 | |
| 694 | D | A | -2.2861 | |
| 695 | L | A | -1.2272 | |
| 696 | R | A | -1.1327 | |
| 697 | L | A | -0.9604 | |
| 698 | L | A | 0.0000 | |
| 699 | V | A | 0.0000 | |
| 700 | M | A | 0.0000 | |
| 701 | L | A | 0.0000 | |
| 702 | L | A | 0.0000 | |
| 703 | A | A | 0.0000 | |
| 704 | H | A | -0.6881 | |
| 705 | G | A | -1.1965 | |
| 706 | S | A | -1.8740 | |
| 707 | K | A | -3.0760 | |
| 708 | E | A | -3.3193 | |
| 709 | E | A | -2.5365 | |
| 710 | V | A | 0.0000 | |
| 711 | N | A | -1.9901 | |
| 712 | E | A | -1.6703 | |
| 713 | T | A | -1.0832 | |
| 714 | Y | A | -0.5634 | |
| 715 | G | A | -1.3929 | |
| 716 | D | A | -2.1802 | |
| 717 | G | A | -1.7794 | |
| 718 | D | A | -1.6300 | |
| 719 | G | A | -1.6090 | |
| 720 | R | A | -1.2208 | |
| 721 | T | A | 0.0000 | |
| 722 | A | A | 0.0000 | |
| 723 | L | A | 0.0000 | |
| 724 | H | A | 0.0000 | |
| 725 | L | A | 0.0000 | |
| 726 | S | A | 0.0000 | |
| 727 | S | A | 0.0000 | |
| 728 | A | A | -0.2111 | |
| 729 | M | A | 0.3804 | |
| 730 | A | A | -0.6170 | |
| 731 | N | A | -0.2577 | |
| 732 | V | A | -0.2670 | |
| 733 | V | A | 0.2248 | |
| 734 | F | A | 0.0000 | |
| 735 | T | A | 0.0000 | |
| 736 | Q | A | 0.0000 | |
| 737 | L | A | 0.0000 | |
| 738 | L | A | 0.0000 | |
| 739 | I | A | 0.0926 | |
| 740 | W | A | 0.0000 | |
| 741 | Y | A | -0.2843 | |
| 742 | G | A | -0.9068 | |
| 743 | V | A | 0.0000 | |
| 744 | D | A | -1.8138 | |
| 745 | V | A | -1.1535 | |
| 746 | R | A | -2.4739 | |
| 747 | S | A | -2.0355 | |
| 748 | R | A | -2.7851 | |
| 749 | D | A | 0.0000 | |
| 750 | A | A | -1.7891 | |
| 751 | R | A | -2.3102 | |
| 752 | G | A | -1.5598 | |
| 753 | L | A | -1.3549 | |
| 754 | T | A | 0.0000 | |
| 755 | P | A | 0.0000 | |
| 756 | L | A | 0.0000 | |
| 757 | A | A | 0.0000 | |
| 758 | Y | A | -1.0476 | |
| 759 | A | A | 0.0000 | |
| 760 | R | A | -3.4428 | |
| 761 | R | A | -2.7577 | |
| 762 | A | A | -1.6886 | |
| 763 | G | A | -2.1367 | |
| 764 | S | A | 0.0000 | |
| 765 | Q | A | -2.8850 | |
| 766 | E | A | -2.8237 | |
| 767 | C | A | 0.0000 | |
| 768 | A | A | 0.0000 | |
| 769 | D | A | -2.6714 | |
| 770 | I | A | 0.0000 | |
| 771 | L | A | 0.0000 | |
| 772 | I | A | 0.0102 | |
| 773 | Q | A | -1.1873 | |
| 774 | H | A | -1.0647 | |
| 775 | G | A | -0.9442 | |
| 776 | C | A | -0.9850 | |
| 777 | P | A | -1.1267 | |
| 778 | G | A | -0.9089 | |
| 779 | E | A | -1.6454 | |
| 780 | G | A | -0.8458 | |
| 781 | C | A | 0.2647 | |
| 782 | G | A | 0.2349 | |
| 783 | L | A | 1.4030 | |
| 784 | A | A | 0.5949 | |
| 785 | P | A | -0.1300 | |
| 786 | T | A | -0.6626 | |
| 787 | P | A | -1.6491 | |
| 788 | N | A | -2.8712 | |
| 789 | R | A | -3.4718 | |
| 790 | E | A | -3.3373 | |
| 791 | P | A | -2.0790 | |
| 792 | A | A | -1.5111 | |
| 793 | N | A | -2.0017 | |
| 794 | G | A | -1.9621 | |
| 795 | N | A | -2.4320 | |
| 796 | N | A | -2.1534 | |
| 797 | P | A | -1.3875 | |
| 798 | S | A | -0.9539 | |
| 799 | A | A | -0.8402 | |
| 800 | E | A | -1.5714 | |
| 801 | L | A | -0.3008 | |
| 802 | H | A | -1.4740 | |
| 803 | R | A | -2.3604 | |
| 804 | S | A | -1.2923 | |
| 805 | P | A | -0.2788 | |
| 806 | S | A | 0.6685 | |
| 807 | I | A | 2.5701 | |
| 808 | L | A | 2.4426 |
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 | -0.4763 | 5.2326 | View | CSV | PDB |
| 4.5 | -0.5379 | 5.2326 | View | CSV | PDB |
| 5.0 | -0.614 | 5.2326 | View | CSV | PDB |
| 5.5 | -0.6902 | 5.2326 | View | CSV | PDB |
| 6.0 | -0.7529 | 5.2326 | View | CSV | PDB |
| 6.5 | -0.7932 | 5.2326 | View | CSV | PDB |
| 7.0 | -0.8105 | 5.2326 | View | CSV | PDB |
| 7.5 | -0.8117 | 5.2326 | View | CSV | PDB |
| 8.0 | -0.8038 | 5.2326 | View | CSV | PDB |
| 8.5 | -0.7891 | 5.2326 | View | CSV | PDB |
| 9.0 | -0.7672 | 5.2326 | 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