Project name: 224f8458b6c255d

Status: done

Started: 2026-02-06 13:12:44
Chain sequence(s) A: MASNDYTQQATQSYGAYPTQPGQGYSQQSSQPYGQQSYSGYSQSTDTSGYGQSSYSSYGQSQNTGYGTQSTPQGYGSTGGYGSSQSSQSSYGQQSSYPGYGQQPAPSSTSGSYGSSSQSSSYGQPQSGSYSQQPSYGGQQQSYGQQQSYNPPQGYGQQNQYNSSSGGGGGGGGGGNYGQDQSSMSSGGGSGGGYGNQDQSGGGGSGGYGQQDRGGRGRGGSGGGGGGGGGGYNRSSGGYEPRGRGGGRGGRGGMGGSDRGGFNKFGGPRDQGSRHDSEQDNSDNNTIFVQGLGENVTIESVADYFKQIGIIKTNKKTGQPMINLYTDRETGKLKGEATVSFDDPPSAKAAIDWFDGKEFSGNPIKVSFATRRADFNRGGGNGRGGRGRGGPMGRGGYGGGGSGGGGRGGFPSGGGGGGGQQRAGDWKCPNPTCENMNFSWRNECNQCKAPKPDGPGGGPGGSHMGGNYGDDRRGGRGGYDRGGYRGRGGDRGGFRGGRGGGDRGGFGPGKMDSRGEHRQDRRERPY
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage A:

MASNDYTQQATQSYGAYPTQPGQGYSQQSSQPYGQQSYSGYSQSTDTSGYGQSSYSSYGQSQNTGYGTQSTPQGYGSTGGYGSSQSSQSSYGQQSSYPGYGQQPAPSSTSGSYGSSSQSSSYGQPQSGSYSQQPSYGGQQQSYGQQQSYNPPQGYGQQNQYNSSSGGGGGGGGGGNYGQDQSSMSSGGGSGGGYGNQDQSGGGGSGGYGQQDRGGRGRGGSGGGGGGGGGGYNRSSGGYEPRGRGGGRGGRGGMGGSDRGGFN

KFGGPRDQGSRHDSEQDNSDNNTIFVQGLGENVTIESVADYFKQIGIIKTNKKTGQPMINLYTDRETGKLKGEATVSFDDPPSAKAAIDWFDGKEFSGNPIKVSFATRRADFNRGGG

NGRGGRGRGGPMGRGGYGGGGSGGGGRGGFPSGGGGGGGQQRAGDWKCPNPTCENMNFSWRNECNQCKAPKPDGPGGGPGGSHMGGNYGDDRRGGRGGYDRGGYRGRGGDRGGFRGGRGGGDRGGFGPGKMDSRGEHRQDRRERPY


(Red indicates removed residues)
Dynamic mode No
Automated mutations Yes
Downloads Download all the data
Simulation log 
[INFO]       Logger:   Verbosity set to: 2 - [INFO]                                                (00:00:12)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:12)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:12)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:12)
[INFO]       PDB:      Running AlphaCutter                                                         (00:00:12)
[INFO]       FoldX:    Starting FoldX energy minimization                                          (00:00:51)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:03:04)
[INFO]       AutoMut:  Residue number 265 from chain A and a score of 0.779 (phenylalanine)        
                       selected for automated mutation                                             (00:03:05)
[INFO]       AutoMut:  Residue number 310 from chain A and a score of 0.315 (isoleucine) selected  
                       for automated mutation                                                      (00:03:05)
[INFO]       AutoMut:  Residue number 308 from chain A and a score of -0.116 (isoleucine) selected 
                       for automated mutation                                                      (00:03:05)
[INFO]       AutoMut:  Residue number 353 from chain A and a score of -0.182 (tryptophan) selected 
                       for automated mutation                                                      (00:03:05)
[INFO]       AutoMut:  Mutating residue number 310 from chain A (isoleucine) into glutamic acid    (00:03:05)
[INFO]       AutoMut:  Mutating residue number 265 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 265 from chain A (phenylalanine) into glutamic acid (00:03:05)
[INFO]       AutoMut:  Mutating residue number 265 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 265 from chain A (phenylalanine) into aspartic acid (00:03:05)
[INFO]       AutoMut:  Mutating residue number 265 from chain A (phenylalanine) into arginine      (00:03:11)
[INFO]       AutoMut:  Mutating residue number 265 from chain A (phenylalanine) into lysine        (00:03:12)
[INFO]       AutoMut:  Mutating residue number 310 from chain A (isoleucine) into lysine           (00:03:18)
[INFO]       AutoMut:  Mutating residue number 310 from chain A (isoleucine) into aspartic acid    (00:03:18)
[INFO]       AutoMut:  Mutating residue number 308 from chain A (isoleucine) into glutamic acid    (00:03:20)
[INFO]       AutoMut:  Mutating residue number 310 from chain A (isoleucine) into arginine         (00:03:27)
[INFO]       AutoMut:  Mutating residue number 308 from chain A (isoleucine) into lysine           (00:03:32)
[INFO]       AutoMut:  Mutating residue number 308 from chain A (isoleucine) into aspartic acid    (00:03:39)
[INFO]       AutoMut:  Mutating residue number 353 from chain A (tryptophan) into glutamic acid    (00:03:46)
[INFO]       AutoMut:  Mutating residue number 353 from chain A (tryptophan) into aspartic acid    (00:03:48)
[INFO]       AutoMut:  Mutating residue number 308 from chain A (isoleucine) into arginine         (00:03:50)
[INFO]       AutoMut:  Mutating residue number 353 from chain A (tryptophan) into lysine           (00:03:56)
[INFO]       AutoMut:  Mutating residue number 353 from chain A (tryptophan) into arginine         (00:03:56)
[INFO]       AutoMut:  Effect of mutation residue number 265 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: -0.4785 kcal/mol, Difference in average   
                       score from the base case: -0.0751                                           (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 265 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.0768 kcal/mol, Difference in average score     
                       from the base case: -0.0727                                                 (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 265 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: -0.3381 kcal/mol, Difference in average   
                       score from the base case: -0.0745                                           (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 265 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.0084 kcal/mol, Difference in average score   
                       from the base case: -0.0723                                                 (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 310 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 0.6384 kcal/mol, Difference in average    
                       score from the base case: -0.1319                                           (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 310 from chain A (isoleucine) into        
                       lysine: Energy difference: -0.0786 kcal/mol, Difference in average score    
                       from the base case: -0.0968                                                 (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 310 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 0.6878 kcal/mol, Difference in average    
                       score from the base case: -0.1324                                           (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 310 from chain A (isoleucine) into        
                       arginine: Energy difference: -0.0246 kcal/mol, Difference in average score  
                       from the base case: -0.1096                                                 (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 308 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 1.9621 kcal/mol, Difference in average    
                       score from the base case: -0.0346                                           (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 308 from chain A (isoleucine) into        
                       lysine: Energy difference: 1.4343 kcal/mol, Difference in average score     
                       from the base case: -0.0380                                                 (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 308 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 2.8252 kcal/mol, Difference in average    
                       score from the base case: -0.0340                                           (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 308 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.6573 kcal/mol, Difference in average score   
                       from the base case: -0.0505                                                 (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 353 from chain A (tryptophan) into        
                       glutamic acid: Energy difference: 0.6577 kcal/mol, Difference in average    
                       score from the base case: -0.0665                                           (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 353 from chain A (tryptophan) into        
                       lysine: Energy difference: 0.0039 kcal/mol, Difference in average score     
                       from the base case: -0.0734                                                 (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 353 from chain A (tryptophan) into        
                       aspartic acid: Energy difference: 0.9417 kcal/mol, Difference in average    
                       score from the base case: -0.0616                                           (00:04:05)
[INFO]       AutoMut:  Effect of mutation residue number 353 from chain A (tryptophan) into        
                       arginine: Energy difference: -0.3677 kcal/mol, Difference in average score  
                       from the base case: -0.0704                                                 (00:04:05)
[INFO]       Main:     Simulation completed successfully.                                          (00:04:08)
Show buried residues
Minimal score value
-3.7801
Maximal score value
0.7787
Average score
-1.7089
Total score value
-199.9392
Download the table (csv)

The table below lists A4D score for protein residues. Residues with A4D score > 0.0000 are marked by yellow rows.

residue index residue name chain Aggrescan4D score mutation
264 K A -0.9260
265 F A 0.7787
266 G A -0.4541
267 G A -1.2161
268 P A -2.1152
269 R A -3.4461
270 D A -3.7801
271 Q A -3.6246
272 G A -2.7088
273 S A -2.6016
274 R A -3.6267
275 H A -3.3114
276 D A -3.7683
277 S A -3.4776
278 E A -3.6059
279 Q A -3.2678
280 D A -3.5005
281 N A -2.4911
282 S A -2.1809
283 D A -2.8174
284 N A -2.1470
285 N A -2.0901
286 T A 0.0000
287 I A 0.0000
288 F A -0.3682
289 V A 0.0000
290 Q A -1.7839
291 G A -2.1366
292 L A 0.0000
293 G A -2.2673
294 E A -3.2587
295 N A -2.5437
296 V A 0.0000
297 T A -1.0764
298 I A -1.0024
299 E A -2.2809
300 S A -1.5373
301 V A 0.0000
302 A A -1.9285
303 D A -2.9067
304 Y A -1.5952
305 F A 0.0000
306 K A -2.0963
307 Q A -1.7402
308 I A -0.1163
309 G A -0.5444
310 I A 0.3151
311 I A 0.0000
312 K A -1.6822
313 T A -1.5626
314 N A -2.1983
315 K A -3.0232
316 K A -2.9331
317 T A -2.0003
318 G A -2.1298
319 Q A -2.2522
320 P A -1.3016
321 M A -0.8674
322 I A 0.0000
323 N A -0.8239
324 L A -0.3813
325 Y A -0.9932
326 T A -2.3168
327 D A -3.0245
328 R A -3.5665
329 E A -3.3031
330 T A -2.5561
331 G A -2.7683
332 K A -3.5920
333 L A -2.6559
334 K A -3.0977
335 G A 0.0000
336 E A -1.4088
337 A A 0.0000
338 T A -0.2292
339 V A 0.0000
340 S A -0.7308
341 F A 0.0000
342 D A -2.3992
343 D A -2.9002
344 P A -2.4956
345 P A -1.7772
346 S A -1.4120
347 A A 0.0000
348 K A -1.7907
349 A A -0.6783
350 A A 0.0000
351 I A -1.1330
352 D A -1.7159
353 W A -0.1824
354 F A 0.0000
355 D A -2.7251
356 G A -2.5792
357 K A -2.8118
358 E A -3.2659
359 F A -1.7261
360 S A -1.4425
361 G A -1.6088
362 N A -2.1641
363 P A -2.5592
364 I A 0.0000
365 K A -3.0344
366 V A 0.0000
367 S A -0.9364
368 F A -0.4398
369 A A 0.0000
370 T A -1.0786
371 R A -1.8854
372 R A -2.7892
373 A A -2.1468
374 D A -2.6836
375 F A -1.0057
376 N A -2.4396
377 R A -3.0443
378 G A -1.9445
379 G A -1.4050
380 G A -1.0934
Download PDB file
View in 3Dmol

Automated mutations analysis - charged mutations

In the automated mutations mode, the server selects aggregation prone resides and each selected residue is mutated to glutamic acid, lysine, aspartic acid and arginine. The table below shows 2 best scored mutants for each mutated residue. Protein variants are ordered according to the mutation effect they had on protein stability (energetic effect) together with the difference in the average per-residue aggregation score between the wild type and the mutant (in the table green values indicate a positive change, grey are neutral, and orange/red mean destabilizing or more aggregation prone mutants).
Summary for all the mutants can be found in this CSV file .

Mutant
Energetic effect
Score comparison
FE265A -0.4785 -0.0751 View CSV PDB
FD265A -0.3381 -0.0745 View CSV PDB
WR353A -0.3677 -0.0704 View CSV PDB
IR310A -0.0246 -0.1096 View CSV PDB
IK310A -0.0786 -0.0968 View CSV PDB
WK353A 0.0039 -0.0734 View CSV PDB
IR308A 0.6573 -0.0505 View CSV PDB
IK308A 1.4343 -0.038 View CSV PDB