| Chain sequence(s) | MHLRRVKTMPRHSQSLTMAPYSSVSLVEQLEDRILCHEKTTAALVEHAFRIKDDIVSSLQKMQNKGGGDRLARLFLEEHIRNITAIVKQLNRDIEVLQEQIRARDNISYGTNSALKTLEMRQLSGLGDLRGRVARCDASIARLSAEHKSTYEGLQHLNKEQQAAKLILETKIKDAEGQISQLLSRVDLSISEQSTKLKMSHRDSNHQLQLLDTKFKGTVEELSNQILSARSWLQQEQERIEKELLQKIDHLSLIVKENSGANERDVEKKLSQMSARLDKIEESQKRNAEGQRKPDEEKVHGRISKLELQMTEDMKEMKAEVNAGFSAIYESIGSLRQVLEAKMKLDRDQLQKQIQQMQKPETAM 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] (00:00:02)
[WARNING] runJob: Working directory already exists (possibly overwriting previous results -ow
to prevent this behavior) (00:00:02)
[INFO] runJob: Starting aggrescan3d job on: input.pdb with A chain(s) selected (00:00:02)
[INFO] runJob: Creating pdb object from: input.pdb (00:00:02)
[INFO] PDB-Info: The input structure is partially or entirely disordered. Average score is
recommended for pH analysis. (00:00:05)
[INFO] FoldX: Starting FoldX energy minimization (00:00:05)
[INFO] Analysis: Starting Aggrescan4D on folded.pdb (00:27:35)
[INFO] agg3D: Running pKa-ANI on
/STORAGE/DATA/lcbio/aggreskan/fb9cc5bb7de678/tmp/folded.pdb (00:27:35)
[INFO] Main: Simulation completed successfully. (00:29:12)
|
The table below lists A3D score for protein residues. Residues with A3D score > 0.0000 are marked by yellow rows.
| residue index | residue name | chain | Aggrescan3D score | mutation |
|---|---|---|---|---|
| residue index | residue name | chain | Aggrescan3D score | |
| 1 | M | A | 0.7398 | |
| 2 | H | A | -0.3909 | |
| 3 | L | A | 0.1076 | |
| 4 | R | A | -1.6925 | |
| 5 | R | A | -1.9480 | |
| 6 | V | A | -0.1445 | |
| 7 | K | A | -0.9908 | |
| 8 | T | A | -0.3044 | |
| 9 | M | A | 0.2577 | |
| 10 | P | A | -1.0678 | |
| 11 | R | A | -2.4320 | |
| 12 | H | A | -2.3872 | |
| 13 | S | A | -1.6341 | |
| 14 | Q | A | -1.4671 | |
| 15 | S | A | -0.1145 | |
| 16 | L | A | 1.3216 | |
| 17 | T | A | 1.0864 | |
| 18 | M | A | 1.3092 | |
| 19 | A | A | 0.8878 | |
| 20 | P | A | 0.5919 | |
| 21 | Y | A | 1.2919 | |
| 22 | S | A | 0.6856 | |
| 23 | S | A | 0.9537 | |
| 24 | V | A | 1.8101 | |
| 25 | S | A | 1.2869 | |
| 26 | L | A | 1.7904 | |
| 27 | V | A | 1.0841 | |
| 28 | E | A | -1.7358 | |
| 29 | Q | A | -1.8620 | |
| 30 | L | A | -1.0537 | |
| 31 | E | A | -2.2552 | |
| 32 | D | A | -2.9858 | |
| 33 | R | A | -2.8362 | |
| 34 | I | A | -1.2628 | |
| 35 | L | A | -0.6968 | |
| 36 | C | A | -1.2230 | |
| 37 | H | A | -2.1525 | |
| 38 | E | A | -2.2835 | |
| 39 | K | A | -1.9989 | |
| 40 | T | A | -0.9688 | |
| 41 | T | A | -1.0505 | |
| 42 | A | A | -1.1079 | |
| 43 | A | A | -0.4458 | |
| 44 | L | A | 0.5802 | |
| 45 | V | A | 0.6457 | |
| 46 | E | A | -1.1846 | |
| 47 | H | A | -1.0258 | |
| 48 | A | A | -0.2522 | |
| 49 | F | A | -0.1223 | |
| 50 | R | A | -1.8205 | |
| 51 | I | A | -0.1014 | |
| 52 | K | A | -1.4403 | |
| 53 | D | A | -2.0112 | |
| 54 | D | A | -1.4113 | |
| 55 | I | A | 0.7671 | |
| 56 | V | A | 0.2225 | |
| 57 | S | A | -0.5220 | |
| 58 | S | A | -0.2912 | |
| 59 | L | A | 0.0768 | |
| 60 | Q | A | -1.6496 | |
| 61 | K | A | -2.5670 | |
| 62 | M | A | -1.3944 | |
| 63 | Q | A | -2.6123 | |
| 64 | N | A | -3.2517 | |
| 65 | K | A | -3.7141 | |
| 66 | G | A | -2.9102 | |
| 67 | G | A | -2.7253 | |
| 68 | G | A | -2.3438 | |
| 69 | D | A | -3.2171 | |
| 70 | R | A | -2.4605 | |
| 71 | L | A | 0.0385 | |
| 72 | A | A | -0.5025 | |
| 73 | R | A | -1.6626 | |
| 74 | L | A | 0.7612 | |
| 75 | F | A | 1.5493 | |
| 76 | L | A | 0.2864 | |
| 77 | E | A | -1.2475 | |
| 78 | E | A | -1.3152 | |
| 79 | H | A | -0.8734 | |
| 80 | I | A | 0.3814 | |
| 81 | R | A | -1.4523 | |
| 82 | N | A | -0.7533 | |
| 83 | I | A | 0.7044 | |
| 84 | T | A | 0.4071 | |
| 85 | A | A | 0.2975 | |
| 86 | I | A | 1.7488 | |
| 87 | V | A | 0.8325 | |
| 88 | K | A | -1.2585 | |
| 89 | Q | A | -1.2610 | |
| 90 | L | A | 0.1245 | |
| 91 | N | A | -1.3884 | |
| 92 | R | A | -2.4221 | |
| 93 | D | A | -1.4443 | |
| 94 | I | A | 0.0241 | |
| 95 | E | A | -1.6570 | |
| 96 | V | A | 0.0309 | |
| 97 | L | A | 0.3776 | |
| 98 | Q | A | -1.6547 | |
| 99 | E | A | -2.7051 | |
| 100 | Q | A | -2.0930 | |
| 101 | I | A | -1.8599 | |
| 102 | R | A | -3.2097 | |
| 103 | A | A | -2.5122 | |
| 104 | R | A | -2.7765 | |
| 105 | D | A | -2.2399 | |
| 106 | N | A | -1.5476 | |
| 107 | I | A | 0.3990 | |
| 108 | S | A | -0.2952 | |
| 109 | Y | A | 0.5764 | |
| 110 | G | A | 0.1546 | |
| 111 | T | A | 0.1302 | |
| 112 | N | A | -0.2697 | |
| 113 | S | A | -0.2653 | |
| 114 | A | A | 0.1770 | |
| 115 | L | A | 0.4238 | |
| 116 | K | A | -1.5535 | |
| 117 | T | A | -0.6724 | |
| 118 | L | A | 0.0799 | |
| 119 | E | A | -1.4790 | |
| 120 | M | A | -0.4253 | |
| 121 | R | A | -1.7268 | |
| 122 | Q | A | -1.7314 | |
| 123 | L | A | 0.1589 | |
| 124 | S | A | -0.9191 | |
| 125 | G | A | -1.2579 | |
| 126 | L | A | -0.5723 | |
| 127 | G | A | -1.4452 | |
| 128 | D | A | -2.0414 | |
| 129 | L | A | -0.5642 | |
| 130 | R | A | -2.0004 | |
| 131 | G | A | -1.9758 | |
| 132 | R | A | -2.3934 | |
| 133 | V | A | -0.7809 | |
| 134 | A | A | -1.4076 | |
| 135 | R | A | -2.0793 | |
| 136 | C | A | -0.9021 | |
| 137 | D | A | -1.3094 | |
| 138 | A | A | -0.9397 | |
| 139 | S | A | -0.0389 | |
| 140 | I | A | 0.9937 | |
| 141 | A | A | -0.3730 | |
| 142 | R | A | -1.4885 | |
| 143 | L | A | -0.1388 | |
| 144 | S | A | -0.7122 | |
| 145 | A | A | -1.5035 | |
| 146 | E | A | -2.5608 | |
| 147 | H | A | -2.2876 | |
| 148 | K | A | -2.6573 | |
| 149 | S | A | -1.9589 | |
| 150 | T | A | -1.3565 | |
| 151 | Y | A | -0.5893 | |
| 152 | E | A | -2.2332 | |
| 153 | G | A | -0.8722 | |
| 154 | L | A | -0.3007 | |
| 155 | Q | A | -2.0259 | |
| 156 | H | A | -2.2129 | |
| 157 | L | A | -1.2121 | |
| 158 | N | A | -3.1002 | |
| 159 | K | A | -3.9163 | |
| 160 | E | A | -3.6290 | |
| 161 | Q | A | -3.2535 | |
| 162 | Q | A | -2.4302 | |
| 163 | A | A | -1.2959 | |
| 164 | A | A | -0.9425 | |
| 165 | K | A | -1.2952 | |
| 166 | L | A | 0.9643 | |
| 167 | I | A | 1.8923 | |
| 168 | L | A | 0.6534 | |
| 169 | E | A | -1.0159 | |
| 170 | T | A | -1.1219 | |
| 171 | K | A | -1.9008 | |
| 172 | I | A | -1.0539 | |
| 173 | K | A | -3.2829 | |
| 174 | D | A | -3.5358 | |
| 175 | A | A | -2.2667 | |
| 176 | E | A | -2.6683 | |
| 177 | G | A | -2.1718 | |
| 178 | Q | A | -1.3514 | |
| 179 | I | A | 0.5368 | |
| 180 | S | A | -0.1365 | |
| 181 | Q | A | -0.5529 | |
| 182 | L | A | 1.2927 | |
| 183 | L | A | 1.6208 | |
| 184 | S | A | 0.2601 | |
| 185 | R | A | -0.2524 | |
| 186 | V | A | 0.8620 | |
| 187 | D | A | -0.2670 | |
| 188 | L | A | 0.5834 | |
| 189 | S | A | -0.0129 | |
| 190 | I | A | 0.5663 | |
| 191 | S | A | -0.6248 | |
| 192 | E | A | -2.0530 | |
| 193 | Q | A | -1.8521 | |
| 194 | S | A | -0.8687 | |
| 195 | T | A | -1.5046 | |
| 196 | K | A | -2.2986 | |
| 197 | L | A | -1.3465 | |
| 198 | K | A | -1.9069 | |
| 199 | M | A | -1.5268 | |
| 200 | S | A | -2.0614 | |
| 201 | H | A | -2.9786 | |
| 202 | R | A | -3.8551 | |
| 203 | D | A | -3.8234 | |
| 204 | S | A | -2.8908 | |
| 205 | N | A | -3.1248 | |
| 206 | H | A | -3.2183 | |
| 207 | Q | A | -2.2680 | |
| 208 | L | A | -0.8558 | |
| 209 | Q | A | -1.5866 | |
| 210 | L | A | -0.4858 | |
| 211 | L | A | -0.4391 | |
| 212 | D | A | -1.4202 | |
| 213 | T | A | -1.1676 | |
| 214 | K | A | -1.5099 | |
| 215 | F | A | -0.4972 | |
| 216 | K | A | -1.8063 | |
| 217 | G | A | -1.7184 | |
| 218 | T | A | -0.8633 | |
| 219 | V | A | -0.0077 | |
| 220 | E | A | -2.3175 | |
| 221 | E | A | -2.0341 | |
| 222 | L | A | 0.1144 | |
| 223 | S | A | -0.3670 | |
| 224 | N | A | -1.6221 | |
| 225 | Q | A | -1.1398 | |
| 226 | I | A | 0.2384 | |
| 227 | L | A | 0.7159 | |
| 228 | S | A | -0.0094 | |
| 229 | A | A | -0.2252 | |
| 230 | R | A | -1.1396 | |
| 231 | S | A | -0.5822 | |
| 232 | W | A | 0.2601 | |
| 233 | L | A | -0.3975 | |
| 234 | Q | A | -2.1163 | |
| 235 | Q | A | -2.5699 | |
| 236 | E | A | -2.3338 | |
| 237 | Q | A | -3.0887 | |
| 238 | E | A | -3.7677 | |
| 239 | R | A | -3.7211 | |
| 240 | I | A | -2.3384 | |
| 241 | E | A | -3.1858 | |
| 242 | K | A | -3.3977 | |
| 243 | E | A | -3.1172 | |
| 244 | L | A | -0.9872 | |
| 245 | L | A | -0.3189 | |
| 246 | Q | A | -1.9538 | |
| 247 | K | A | -1.2050 | |
| 248 | I | A | 0.9455 | |
| 249 | D | A | -0.6694 | |
| 250 | H | A | -0.2161 | |
| 251 | L | A | 1.2581 | |
| 252 | S | A | 0.4982 | |
| 253 | L | A | 0.7336 | |
| 254 | I | A | 0.9195 | |
| 255 | V | A | 0.7548 | |
| 256 | K | A | -1.4713 | |
| 257 | E | A | -2.3345 | |
| 258 | N | A | -2.4406 | |
| 259 | S | A | -2.5100 | |
| 260 | G | A | -2.9106 | |
| 261 | A | A | -3.3550 | |
| 262 | N | A | -4.2693 | |
| 263 | E | A | -4.7484 | |
| 264 | R | A | -4.9345 | |
| 265 | D | A | -4.5444 | |
| 266 | V | A | -2.8884 | |
| 267 | E | A | -4.1486 | |
| 268 | K | A | -4.4122 | |
| 269 | K | A | -3.2744 | |
| 270 | L | A | -1.2885 | |
| 271 | S | A | -1.7882 | |
| 272 | Q | A | -2.4257 | |
| 273 | M | A | -1.4923 | |
| 274 | S | A | -1.2428 | |
| 275 | A | A | -2.1775 | |
| 276 | R | A | -2.6086 | |
| 277 | L | A | -1.5341 | |
| 278 | D | A | -3.5524 | |
| 279 | K | A | -3.9121 | |
| 280 | I | A | -2.2609 | |
| 281 | E | A | -4.2991 | |
| 282 | E | A | -4.8017 | |
| 283 | S | A | -4.1526 | |
| 284 | Q | A | -4.4988 | |
| 285 | K | A | -5.1352 | |
| 286 | R | A | -5.5444 | |
| 287 | N | A | -4.9455 | |
| 288 | A | A | -3.9091 | |
| 289 | E | A | -4.2891 | |
| 290 | G | A | -3.9089 | |
| 291 | Q | A | -4.4289 | |
| 292 | R | A | -4.9629 | |
| 293 | K | A | -4.8803 | |
| 294 | P | A | -4.4387 | |
| 295 | D | A | -4.6329 | |
| 296 | E | A | -5.0579 | |
| 297 | E | A | -4.8141 | |
| 298 | K | A | -4.4560 | |
| 299 | V | A | -2.8760 | |
| 300 | H | A | -3.2343 | |
| 301 | G | A | -3.2829 | |
| 302 | R | A | -3.1429 | |
| 303 | I | A | -1.1962 | |
| 304 | S | A | -1.5089 | |
| 305 | K | A | -2.1042 | |
| 306 | L | A | -0.9478 | |
| 307 | E | A | -1.5023 | |
| 308 | L | A | -0.3669 | |
| 309 | Q | A | -1.5474 | |
| 310 | M | A | -0.6825 | |
| 311 | T | A | -1.2242 | |
| 312 | E | A | -2.6532 | |
| 313 | D | A | -2.5434 | |
| 314 | M | A | -1.6125 | |
| 315 | K | A | -3.3501 | |
| 316 | E | A | -3.6293 | |
| 317 | M | A | -1.9240 | |
| 318 | K | A | -2.8268 | |
| 319 | A | A | -2.1993 | |
| 320 | E | A | -2.1683 | |
| 321 | V | A | -0.1557 | |
| 322 | N | A | -0.9709 | |
| 323 | A | A | -0.4106 | |
| 324 | G | A | 0.5724 | |
| 325 | F | A | 1.8600 | |
| 326 | S | A | 0.8535 | |
| 327 | A | A | 0.9512 | |
| 328 | I | A | 2.2770 | |
| 329 | Y | A | 1.8402 | |
| 330 | E | A | -0.2593 | |
| 331 | S | A | 0.4288 | |
| 332 | I | A | 1.6726 | |
| 333 | G | A | -0.0138 | |
| 334 | S | A | -0.2077 | |
| 335 | L | A | 0.7907 | |
| 336 | R | A | -1.2244 | |
| 337 | Q | A | -1.3941 | |
| 338 | V | A | -0.2880 | |
| 339 | L | A | -0.3956 | |
| 340 | E | A | -1.9009 | |
| 341 | A | A | -1.7793 | |
| 342 | K | A | -2.3618 | |
| 343 | M | A | -2.2088 | |
| 344 | K | A | -3.2239 | |
| 345 | L | A | -2.1606 | |
| 346 | D | A | -3.6106 | |
| 347 | R | A | -4.2401 | |
| 348 | D | A | -4.1550 | |
| 349 | Q | A | -3.2643 | |
| 350 | L | A | -1.7437 | |
| 351 | Q | A | -3.1629 | |
| 352 | K | A | -3.4316 | |
| 353 | Q | A | -2.1836 | |
| 354 | I | A | -1.4047 | |
| 355 | Q | A | -2.4436 | |
| 356 | Q | A | -2.3460 | |
| 357 | M | A | -1.0120 | |
| 358 | Q | A | -2.2168 | |
| 359 | K | A | -2.9277 | |
| 360 | P | A | -2.0925 | |
| 361 | E | A | -2.3761 | |
| 362 | T | A | -0.7730 | |
| 363 | A | A | 0.1550 | |
| 364 | M | A | 1.0680 |
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 | -1.4803 | 5.0908 | View | CSV | PDB |
| 4.5 | -1.633 | 5.0374 | View | CSV | PDB |
| 5.0 | -1.8277 | 4.9512 | View | CSV | PDB |
| 5.5 | -2.0227 | 4.8448 | View | CSV | PDB |
| 6.0 | -2.1777 | 4.7354 | View | CSV | PDB |
| 6.5 | -2.2653 | 4.6403 | View | CSV | PDB |
| 7.0 | -2.2794 | 4.575 | View | CSV | PDB |
| 7.5 | -2.2373 | 4.5418 | View | CSV | PDB |
| 8.0 | -2.1635 | 4.5286 | View | CSV | PDB |
| 8.5 | -2.0707 | 4.5233 | View | CSV | PDB |
| 9.0 | -1.9587 | 4.5194 | 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