Project name: 81e94dc59a1c168

Status: done

Started: 2025-05-14 13:17:29
Chain sequence(s) A: NIANSIDILQEKEGHLDFVIIPHYTFLDYYKHLSYNSIYHKSSTYGKYIAVDAFIKKINEAYDKVKSKCNDIKNDLIATIKKLEHPYDINNKNRAFKKMMDEYNTKKKKLIKCIKNHENDFNKICMDMKNYGTNLFEQLSCYNNNFCNTNGIRYHYDEYIHKLILSVKSKNLNKDLSDMTNILQQSELLLTNLNKKMGSYIYIDTIKFIHKEMKHIFNRIEYHTKIINDKTKIIQDKIKLNIWRTFQKDELLKRILDMSNEYSLFITSDHLRQMLYNTFYSKEKHLNNIFHHLIYVLQM
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
pH calculations No
alphaCutter usage No
Dynamic mode No
Automated mutations Yes
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]       FoldX:    Starting FoldX energy minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:09:57)
[INFO]       AutoMut:  Residue number 451 from chain A and a score of 2.345 (valine) selected for  
                       automated mutation                                                          (00:09:59)
[INFO]       AutoMut:  Residue number 450 from chain A and a score of 2.144 (tyrosine) selected    
                       for automated mutation                                                      (00:09:59)
[INFO]       AutoMut:  Residue number 204 from chain A and a score of 1.936 (isoleucine) selected  
                       for automated mutation                                                      (00:09:59)
[INFO]       AutoMut:  Residue number 449 from chain A and a score of 1.632 (isoleucine) selected  
                       for automated mutation                                                      (00:09:59)
[INFO]       AutoMut:  Residue number 242 from chain A and a score of 1.621 (tyrosine) selected    
                       for automated mutation                                                      (00:09:59)
[INFO]       AutoMut:  Residue number 452 from chain A and a score of 1.445 (leucine) selected for 
                       automated mutation                                                          (00:09:59)
[INFO]       AutoMut:  Mutating residue number 451 from chain A (valine) into glutamic acid        (00:09:59)
[INFO]       AutoMut:  Mutating residue number 451 from chain A (valine) into aspartic acid        (00:09:59)
[INFO]       AutoMut:  Mutating residue number 450 from chain A (tyrosine) into glutamic acid      (00:09:59)
[INFO]       AutoMut:  Mutating residue number 450 from chain A (tyrosine) into lysine             (00:10:25)
[INFO]       AutoMut:  Mutating residue number 451 from chain A (valine) into lysine               (00:10:27)
[INFO]       AutoMut:  Mutating residue number 451 from chain A (valine) into arginine             (00:10:43)
[INFO]       AutoMut:  Mutating residue number 450 from chain A (tyrosine) into aspartic acid      (00:11:10)
[INFO]       AutoMut:  Mutating residue number 204 from chain A (isoleucine) into glutamic acid    (00:11:24)
[INFO]       AutoMut:  Mutating residue number 204 from chain A (isoleucine) into aspartic acid    (00:11:30)
[INFO]       AutoMut:  Mutating residue number 450 from chain A (tyrosine) into arginine           (00:11:41)
[INFO]       AutoMut:  Mutating residue number 204 from chain A (isoleucine) into lysine           (00:11:54)
[INFO]       AutoMut:  Mutating residue number 204 from chain A (isoleucine) into arginine         (00:11:57)
[INFO]       AutoMut:  Mutating residue number 449 from chain A (isoleucine) into glutamic acid    (00:12:20)
[INFO]       AutoMut:  Mutating residue number 449 from chain A (isoleucine) into aspartic acid    (00:12:26)
[INFO]       AutoMut:  Mutating residue number 242 from chain A (tyrosine) into glutamic acid      (00:12:43)
[INFO]       AutoMut:  Mutating residue number 449 from chain A (isoleucine) into arginine         (00:12:50)
[INFO]       AutoMut:  Mutating residue number 449 from chain A (isoleucine) into lysine           (00:12:51)
[INFO]       AutoMut:  Mutating residue number 242 from chain A (tyrosine) into lysine             (00:13:12)
[INFO]       AutoMut:  Mutating residue number 242 from chain A (tyrosine) into aspartic acid      (00:13:19)
[INFO]       AutoMut:  Mutating residue number 452 from chain A (leucine) into glutamic acid       (00:13:33)
[INFO]       AutoMut:  Mutating residue number 242 from chain A (tyrosine) into arginine           (00:13:35)
[INFO]       AutoMut:  Mutating residue number 452 from chain A (leucine) into aspartic acid       (00:13:55)
[INFO]       AutoMut:  Mutating residue number 452 from chain A (leucine) into lysine              (00:13:57)
[INFO]       AutoMut:  Mutating residue number 452 from chain A (leucine) into arginine            (00:14:13)
[INFO]       AutoMut:  Effect of mutation residue number 451 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.1595 kcal/mol, Difference in average score from  
                       the base case: -0.0386                                                      (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 451 from chain A (valine) into lysine:    
                       Energy difference: -0.3951 kcal/mol, Difference in average score from the   
                       base case: -0.0352                                                          (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 451 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.5515 kcal/mol, Difference in average score from  
                       the base case: -0.0360                                                      (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 451 from chain A (valine) into arginine:  
                       Energy difference: -0.3812 kcal/mol, Difference in average score from the   
                       base case: -0.0363                                                          (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 450 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 0.6068 kcal/mol, Difference in average score from  
                       the base case: -0.0244                                                      (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 450 from chain A (tyrosine) into lysine:  
                       Energy difference: 0.4240 kcal/mol, Difference in average score from the    
                       base case: -0.0296                                                          (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 450 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 1.0002 kcal/mol, Difference in average score from  
                       the base case: -0.0264                                                      (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 450 from chain A (tyrosine) into          
                       arginine: Energy difference: 0.1504 kcal/mol, Difference in average score   
                       from the base case: -0.0315                                                 (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 204 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 0.1247 kcal/mol, Difference in average    
                       score from the base case: -0.0405                                           (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 204 from chain A (isoleucine) into        
                       lysine: Energy difference: -0.1368 kcal/mol, Difference in average score    
                       from the base case: -0.0446                                                 (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 204 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 0.5591 kcal/mol, Difference in average    
                       score from the base case: -0.0393                                           (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 204 from chain A (isoleucine) into        
                       arginine: Energy difference: -0.2264 kcal/mol, Difference in average score  
                       from the base case: -0.0406                                                 (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 449 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 0.6599 kcal/mol, Difference in average    
                       score from the base case: -0.0238                                           (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 449 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.1832 kcal/mol, Difference in average score     
                       from the base case: -0.0247                                                 (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 449 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 1.6815 kcal/mol, Difference in average    
                       score from the base case: -0.0293                                           (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 449 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.2677 kcal/mol, Difference in average score   
                       from the base case: -0.0315                                                 (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 242 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 0.2989 kcal/mol, Difference in average score from  
                       the base case: -0.0359                                                      (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 242 from chain A (tyrosine) into lysine:  
                       Energy difference: 0.3770 kcal/mol, Difference in average score from the    
                       base case: -0.0336                                                          (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 242 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 0.9032 kcal/mol, Difference in average score from  
                       the base case: -0.0359                                                      (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 242 from chain A (tyrosine) into          
                       arginine: Energy difference: 0.0014 kcal/mol, Difference in average score   
                       from the base case: -0.0247                                                 (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 452 from chain A (leucine) into glutamic  
                       acid: Energy difference: 1.5881 kcal/mol, Difference in average score from  
                       the base case: -0.0268                                                      (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 452 from chain A (leucine) into lysine:   
                       Energy difference: 0.4774 kcal/mol, Difference in average score from the    
                       base case: -0.0166                                                          (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 452 from chain A (leucine) into aspartic  
                       acid: Energy difference: 2.2034 kcal/mol, Difference in average score from  
                       the base case: -0.0287                                                      (00:14:38)
[INFO]       AutoMut:  Effect of mutation residue number 452 from chain A (leucine) into arginine: 
                       Energy difference: 0.7837 kcal/mol, Difference in average score from the    
                       base case: -0.0238                                                          (00:14:38)
[INFO]       Main:     Simulation completed successfully.                                          (00:14:46)
Show buried residues
Minimal score value
-4.4757
Maximal score value
2.3448
Average score
-1.0613
Total score value
-317.3165
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
156 N A -1.5608
157 I A -0.9045
158 A A -1.4558
159 N A -1.4308
160 S A -0.6488
161 I A -0.0218
162 D A 0.0000
163 I A -0.1115
164 L A 0.0000
165 Q A -1.9204
166 E A -2.4712
167 K A -3.4235
168 E A -3.6895
169 G A -2.6633
170 H A -2.9176
171 L A 0.0000
172 D A -1.3651
173 F A 0.0000
174 V A 0.2137
175 I A 0.0000
176 I A 0.4071
177 P A 0.2497
178 H A 0.0000
179 Y A 0.6907
180 T A 0.4443
181 F A 0.4996
182 L A 0.0851
183 D A 0.0000
184 Y A -0.1048
185 Y A 0.0000
186 K A -0.3994
187 H A 0.0000
188 L A 0.0000
189 S A 0.0000
190 Y A 0.0000
191 N A 0.0000
192 S A 0.0000
193 I A 0.0000
194 Y A 0.0000
195 H A 0.0000
196 K A -2.0947
197 S A -1.1696
198 S A -0.9769
199 T A -0.8593
200 Y A -0.2405
201 G A -0.1173
202 K A -0.1655
203 Y A 1.1469
204 I A 1.9358
205 A A 0.6923
206 V A 0.0000
207 D A -0.1613
208 A A -0.4201
209 F A -0.8755
210 I A -1.7591
211 K A -3.3393
212 K A -3.5624
213 I A 0.0000
214 N A -3.8240
215 E A -4.4757
216 A A -3.1725
217 Y A -3.1564
218 D A -4.0563
219 K A -3.8104
220 V A 0.0000
221 K A -2.6240
222 S A -2.6924
223 K A -3.0096
224 C A 0.0000
225 N A -2.7354
226 D A -3.0017
227 I A -2.5997
228 K A -2.4757
229 N A -2.5968
230 D A -2.4163
231 L A 0.0000
232 I A -1.7096
233 A A -1.1504
234 T A 0.0000
235 I A 0.0000
236 K A -1.7887
237 K A -0.8563
238 L A 0.0000
239 E A 0.0000
240 H A 0.0000
241 P A 0.1611
242 Y A 1.6207
243 D A 0.0000
244 I A 1.3758
245 N A -0.8740
246 N A -1.5002
247 K A -2.7238
248 N A -2.8433
249 R A -2.8367
250 A A -2.0561
251 F A -1.6940
252 K A -2.8446
253 K A -3.2452
254 M A 0.0000
255 M A -2.2006
256 D A -3.1269
257 E A -2.2958
258 Y A 0.0000
259 N A -2.5655
260 T A -2.2937
261 K A -2.5994
262 K A -2.6371
263 K A -3.3367
264 K A -3.3528
265 L A 0.0000
266 I A -2.1138
267 K A -3.1347
268 C A 0.0000
269 I A 0.0000
270 K A -2.4366
271 N A -2.5433
272 H A -2.5599
273 E A -2.5905
274 N A -3.0489
275 D A -3.0081
276 F A 0.0000
277 N A -2.2732
278 K A -2.8706
279 I A -2.0849
280 C A 0.0000
281 M A -1.3033
282 D A -2.4746
283 M A 0.0000
284 K A -1.8477
285 N A -2.2764
286 Y A -1.3469
287 G A 0.0000
288 T A -1.9857
289 N A -2.4761
290 L A -1.5628
291 F A 0.0000
292 E A -2.7624
293 Q A -2.3772
294 L A 0.0000
295 S A -1.2678
296 C A -0.4846
297 Y A 0.7085
298 N A -0.7312
299 N A -2.1676
300 N A -1.9068
301 F A 0.0097
302 C A 0.0000
303 N A -1.7456
304 T A 0.0000
305 N A -1.1717
306 G A 0.0000
307 I A 0.0000
308 R A -0.9748
309 Y A -0.8062
310 H A 0.0000
311 Y A 0.0000
312 D A -2.3054
313 E A -2.2318
314 Y A -1.1447
315 I A 0.0000
316 H A -1.4723
317 K A -1.8766
318 L A -0.5196
319 I A 0.0000
320 L A -0.1683
321 S A -0.8512
322 V A 0.0000
323 K A -2.1494
324 S A -1.4789
325 K A -2.5756
326 N A -3.1073
327 L A 0.0000
328 N A -2.8145
329 K A -3.1424
330 D A -2.4449
331 L A 0.0000
332 S A -1.8523
333 D A -2.0604
334 M A 0.0000
335 T A -1.6344
336 N A -2.2764
337 I A -1.3934
338 L A 0.0000
339 Q A -1.8601
340 Q A -1.6762
341 S A 0.0000
342 E A -1.3099
343 L A -0.0870
344 L A -0.4277
345 L A -0.9342
346 T A -1.2647
347 N A -2.1743
348 L A 0.0000
349 N A -2.5099
350 K A -3.3252
351 K A -2.9385
352 M A -1.5741
353 G A -1.2194
354 S A -0.4704
355 Y A -0.2769
356 I A -0.3666
357 Y A 0.0297
358 I A 0.0000
359 D A -0.7356
360 T A 0.0000
361 I A 0.0000
362 K A -0.9758
363 F A 0.0000
364 I A 0.0000
365 H A 0.0000
366 K A -1.7718
367 E A 0.0000
368 M A 0.0000
369 K A -2.0492
370 H A -2.3281
371 I A 0.0000
372 F A -1.4705
373 N A -2.1997
374 R A -1.5892
375 I A 0.0000
376 E A -1.6778
377 Y A -0.4768
378 H A 0.0000
379 T A 0.0000
380 K A -1.7632
381 I A -0.9343
382 I A 0.0000
383 N A -2.2220
384 D A -2.6737
385 K A -1.8610
386 T A 0.0000
387 K A -2.7064
388 I A -1.6220
389 I A 0.0000
390 Q A -1.9083
391 D A -2.5597
392 K A -1.6497
393 I A 0.0000
394 K A -1.6738
395 L A 0.0025
396 N A 0.0000
397 I A -0.1933
398 W A 0.1305
399 R A -0.9347
400 T A -0.9661
401 F A 0.0000
402 Q A -2.4402
403 K A -2.7160
404 D A -3.1479
405 E A -2.4300
406 L A 0.0000
407 L A -1.8300
408 K A -2.5080
409 R A -1.7691
410 I A 0.0000
411 L A -0.9904
412 D A -2.0363
413 M A 0.0000
414 S A 0.0000
415 N A -1.2538
416 E A -0.9204
417 Y A 0.0000
418 S A 0.0000
419 L A 0.2777
420 F A 0.0000
421 I A 0.2311
422 T A 0.0000
423 S A 0.0000
424 D A -0.3970
425 H A -0.5385
426 L A 0.0000
427 R A 0.0000
428 Q A -0.8351
429 M A -0.8043
430 L A 0.0000
431 Y A -0.2574
432 N A -0.9313
433 T A 0.0000
434 F A 0.0000
435 Y A -0.7147
436 S A -1.7572
437 K A 0.0000
438 E A -1.4346
439 K A -2.6345
440 H A -2.0679
441 L A 0.0000
442 N A -2.3969
443 N A -2.5938
444 I A 0.0000
445 F A 0.0000
446 H A -0.5396
447 H A 0.2255
448 L A 0.0000
449 I A 1.6320
450 Y A 2.1443
451 V A 2.3448
452 L A 1.4446
453 Q A 0.4628
454 M A 0.6620
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
VR451A -0.3812 -0.0363 View CSV PDB
VK451A -0.3951 -0.0352 View CSV PDB
IR204A -0.2264 -0.0406 View CSV PDB
IK204A -0.1368 -0.0446 View CSV PDB
YR242A 0.0014 -0.0247 View CSV PDB
YR450A 0.1504 -0.0315 View CSV PDB
IK449A 0.1832 -0.0247 View CSV PDB
YE242A 0.2989 -0.0359 View CSV PDB
IR449A 0.2677 -0.0315 View CSV PDB
YK450A 0.424 -0.0296 View CSV PDB
LK452A 0.4774 -0.0166 View CSV PDB
LR452A 0.7837 -0.0238 View CSV PDB