Project name: c39f7dbb5b445ee

Status: done

Started: 2026-02-12 16:28:26
Settings
Chain sequence(s) A: ILHYEKLSKIGLVKGVTRKYKIKSNPRTKDIVIKMIPNVSNMSQCTGSVMENYKTRLNGILTPIKGALEIYKNNTHDLGVKMAGDAIGKATAAQITAGVALYEAMKNADNINKLKSSIESTNEAVVKLQETAEKTVYVLTALQDYINTNLVPTIDKISCKQTELSLDLALSKYLSDLLRVFGPNLQDPVSNSMTIQAISQAFGGNYETLLRTLGYATEDFDDLLESDSITGQIIYVDLSSYYIIVRVYFPKLTEIQQAYIQELLPVSFNNDNSEWISIVPNFILVRNTDISNIEIGRCLITKRSVICNQDYATPMTNNMRECLTGSTEKCPRELVRSSHVPRYALSNGVLFANCISVTCQCQTTGRAISQSGEQTLLMIDNTTCPTAVLGNKIISLGKYRGSVNYNSEGIAIGPPVKTDKVDISSQISSMNQSLQQSK
input PDB
Selected Chain(s) A
Distance of aggregation 10 Å
FoldX usage Yes
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 minimalization                                        (00:00:01)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:03:45)
[INFO]       Auto_mut: Residue number 27 from chain A and a score of 1.710 (isoleucine) selected   
                       for automated muatation                                                     (00:03:49)
[INFO]       Auto_mut: Residue number 426 from chain A and a score of 0.852 (isoleucine) selected  
                       for automated muatation                                                     (00:03:49)
[INFO]       Auto_mut: Residue number 376 from chain A and a score of 0.833 (tyrosine) selected    
                       for automated muatation                                                     (00:03:49)
[INFO]       Auto_mut: Residue number 460 from chain A and a score of 0.778 (isoleucine) selected  
                       for automated muatation                                                     (00:03:49)
[INFO]       Auto_mut: Residue number 388 from chain A and a score of 0.763 (isoleucine) selected  
                       for automated muatation                                                     (00:03:49)
[INFO]       Auto_mut: Residue number 427 from chain A and a score of 0.756 (isoleucine) selected  
                       for automated muatation                                                     (00:03:49)
[INFO]       Auto_mut: Mutating residue number 27 from chain A (isoleucine) into glutamic acid     (00:03:49)
[INFO]       Auto_mut: Mutating residue number 27 from chain A (isoleucine) into aspartic acid     (00:03:49)
[INFO]       Auto_mut: Mutating residue number 426 from chain A (isoleucine) into glutamic acid    (00:03:49)
[INFO]       Auto_mut: Mutating residue number 426 from chain A (isoleucine) into lysine           (00:06:56)
[INFO]       Auto_mut: Mutating residue number 27 from chain A (isoleucine) into lysine            (00:07:05)
[INFO]       Auto_mut: Mutating residue number 27 from chain A (isoleucine) into arginine          (00:07:09)
[INFO]       Auto_mut: Mutating residue number 426 from chain A (isoleucine) into aspartic acid    (00:10:15)
[INFO]       Auto_mut: Mutating residue number 376 from chain A (tyrosine) into glutamic acid      (00:10:21)
[INFO]       Auto_mut: Mutating residue number 376 from chain A (tyrosine) into aspartic acid      (00:10:30)
[INFO]       Auto_mut: Mutating residue number 376 from chain A (tyrosine) into lysine             (00:13:30)
[INFO]       Auto_mut: Mutating residue number 426 from chain A (isoleucine) into arginine         (00:13:31)
[INFO]       Auto_mut: Mutating residue number 376 from chain A (tyrosine) into arginine           (00:13:51)
[INFO]       Auto_mut: Mutating residue number 460 from chain A (isoleucine) into glutamic acid    (00:16:39)
[INFO]       Auto_mut: Mutating residue number 460 from chain A (isoleucine) into aspartic acid    (00:16:53)
[INFO]       Auto_mut: Mutating residue number 388 from chain A (isoleucine) into glutamic acid    (00:16:57)
[INFO]       Auto_mut: Mutating residue number 460 from chain A (isoleucine) into lysine           (00:19:50)
[INFO]       Auto_mut: Mutating residue number 460 from chain A (isoleucine) into arginine         (00:20:13)
[INFO]       Auto_mut: Mutating residue number 388 from chain A (isoleucine) into lysine           (00:20:17)
[INFO]       Auto_mut: Mutating residue number 388 from chain A (isoleucine) into aspartic acid    (00:23:29)
[INFO]       Auto_mut: Mutating residue number 427 from chain A (isoleucine) into glutamic acid    (00:23:33)
[INFO]       Auto_mut: Mutating residue number 427 from chain A (isoleucine) into aspartic acid    (00:23:45)
[INFO]       Auto_mut: Mutating residue number 388 from chain A (isoleucine) into arginine         (00:26:36)
[INFO]       Auto_mut: Mutating residue number 427 from chain A (isoleucine) into lysine           (00:27:07)
[INFO]       Auto_mut: Mutating residue number 427 from chain A (isoleucine) into arginine         (00:27:15)
[INFO]       Auto_mut: Effect of mutation residue number 27 from chain A (isoleucine) into         
                       glutamic acid: Energy difference: 0.7103 kcal/mol, Difference in average    
                       score from the base case: -0.0190                                           (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 27 from chain A (isoleucine) into lysine: 
                       Energy difference: 1.9554 kcal/mol, Difference in average score from the    
                       base case: -0.0175                                                          (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 27 from chain A (isoleucine) into         
                       aspartic acid: Energy difference: 0.2335 kcal/mol, Difference in average    
                       score from the base case: -0.0186                                           (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 27 from chain A (isoleucine) into         
                       arginine: Energy difference: 2.0934 kcal/mol, Difference in average score   
                       from the base case: -0.0184                                                 (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 426 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 0.9661 kcal/mol, Difference in average    
                       score from the base case: -0.0311                                           (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 426 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.2041 kcal/mol, Difference in average score     
                       from the base case: -0.0272                                                 (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 426 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 1.5039 kcal/mol, Difference in average    
                       score from the base case: -0.0327                                           (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 426 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.4335 kcal/mol, Difference in average score   
                       from the base case: -0.0293                                                 (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 376 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 2.4596 kcal/mol, Difference in average score from  
                       the base case: -0.0021                                                      (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 376 from chain A (tyrosine) into lysine:  
                       Energy difference: 1.4188 kcal/mol, Difference in average score from the    
                       base case: -0.0086                                                          (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 376 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 2.8037 kcal/mol, Difference in average score from  
                       the base case: -0.0086                                                      (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 376 from chain A (tyrosine) into          
                       arginine: Energy difference: 1.4964 kcal/mol, Difference in average score   
                       from the base case: -0.0099                                                 (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 460 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: -0.0314 kcal/mol, Difference in average   
                       score from the base case: -0.0224                                           (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 460 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.1372 kcal/mol, Difference in average score     
                       from the base case: -0.0305                                                 (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 460 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 0.8798 kcal/mol, Difference in average    
                       score from the base case: -0.0229                                           (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 460 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.2440 kcal/mol, Difference in average score   
                       from the base case: -0.0332                                                 (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 388 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 0.2700 kcal/mol, Difference in average    
                       score from the base case: -0.0272                                           (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 388 from chain A (isoleucine) into        
                       lysine: Energy difference: 0.7319 kcal/mol, Difference in average score     
                       from the base case: -0.0211                                                 (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 388 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 0.1036 kcal/mol, Difference in average    
                       score from the base case: -0.0272                                           (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 388 from chain A (isoleucine) into        
                       arginine: Energy difference: 0.8249 kcal/mol, Difference in average score   
                       from the base case: -0.0238                                                 (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 427 from chain A (isoleucine) into        
                       glutamic acid: Energy difference: 2.2587 kcal/mol, Difference in average    
                       score from the base case: -0.0030                                           (00:30:40)
[INFO]       Auto_mut: Effect of mutation residue number 427 from chain A (isoleucine) into        
                       lysine: Energy difference: 1.5438 kcal/mol, Difference in average score     
                       from the base case: -0.0047                                                 (00:30:41)
[INFO]       Auto_mut: Effect of mutation residue number 427 from chain A (isoleucine) into        
                       aspartic acid: Energy difference: 2.6311 kcal/mol, Difference in average    
                       score from the base case: 0.0001                                            (00:30:41)
[INFO]       Auto_mut: Effect of mutation residue number 427 from chain A (isoleucine) into        
                       arginine: Energy difference: 1.7302 kcal/mol, Difference in average score   
                       from the base case: -0.0080                                                 (00:30:41)
[INFO]       Main:     Simulation completed successfully.                                          (00:30:50)
Show buried residues
Minimal score value
-3.0794
Maximal score value
1.7104
Average score
-0.8825
Total score value
-386.5505
Download the table (csv)

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
mutation
27 I A 1.7104
28 L A 0.0000
29 H A -0.1628
30 Y A -0.3376
31 E A -1.0635
32 K A -1.0209
33 L A 0.0000
34 S A 0.0000
35 K A 0.0000
36 I A 0.0000
37 G A 0.0000
38 L A 0.0000
39 V A 0.0000
40 K A -0.7094
41 G A -0.3564
42 V A -0.5177
43 T A -0.8511
44 R A -1.5353
45 K A -2.4276
46 Y A 0.0000
47 K A -1.6816
48 I A -1.3287
49 K A -2.0686
50 S A -1.9236
51 N A -2.2222
52 P A -1.9659
53 R A -2.2456
54 T A -1.3933
55 K A -1.3685
56 D A -0.7377
57 I A 0.0000
58 V A 0.0000
59 I A 0.0000
60 K A 0.0000
61 M A 0.0000
62 I A -0.0403
63 P A 0.0000
64 N A -1.3110
65 V A -0.7475
66 S A -1.2327
67 N A -1.7095
68 M A 0.0000
69 S A -1.2670
70 Q A -1.5680
71 C A 0.0000
72 T A -1.2261
73 G A -1.3640
74 S A -1.4029
75 V A 0.0000
76 M A -1.7196
77 E A -2.8600
78 N A -2.6847
79 Y A 0.0000
80 K A -2.3369
81 T A -2.2280
82 R A -2.5929
83 L A 0.0000
84 N A -1.3463
85 G A -1.2384
86 I A -0.6304
87 L A 0.0000
88 T A -0.5165
89 P A -0.9418
90 I A 0.0000
91 K A -0.8265
92 G A -0.7841
93 A A -0.7230
94 L A 0.0000
95 E A -1.2545
96 I A 0.2844
97 Y A 0.0000
98 K A -1.1647
99 N A -1.6284
100 N A -1.4639
101 T A -1.2693
102 H A -2.1436
103 D A -1.8520
104 L A 0.0045
112 G A -0.6669
113 V A -1.1369
114 K A -1.6664
115 M A -1.1089
116 A A -1.3618
117 G A -1.7191
118 D A -2.3063
119 A A -1.1707
120 I A -0.8928
121 G A -1.8617
122 K A -2.1180
123 A A -0.8245
124 T A -0.2798
125 A A 0.1919
126 A A 0.0499
127 Q A -0.2643
128 I A 0.5264
129 T A 0.3266
130 A A 0.0000
131 G A 0.0000
132 V A 0.1419
133 A A -0.3659
134 L A 0.0000
135 Y A -1.1058
136 E A -1.9421
137 A A 0.0000
138 M A -1.8253
139 K A -2.8644
140 N A -2.7005
141 A A 0.0000
142 D A -3.0794
143 N A -2.8215
144 I A 0.0000
145 N A -2.1462
146 K A -2.6502
147 L A 0.0000
148 K A -1.8055
149 S A -1.4029
150 S A -1.2865
151 I A 0.0000
152 E A -1.9746
153 S A -1.6617
154 T A 0.0000
155 N A -2.7213
156 E A -2.5660
157 A A -1.2095
158 V A -0.1698
159 V A -0.5396
160 K A -1.2378
161 L A -1.2833
162 Q A -2.5765
163 E A -2.8984
164 T A -1.9224
165 A A -1.5572
166 E A -2.5495
167 K A -2.6816
168 T A -1.8389
169 V A 0.0000
170 Y A -0.0843
171 V A 0.0000
172 L A 0.0000
173 T A 0.0000
174 A A 0.0000
175 L A -0.5336
176 Q A 0.0000
177 D A -2.3359
178 Y A -0.9084
179 I A 0.0000
180 N A -1.8627
181 T A -1.2422
182 N A -1.5070
183 L A 0.0000
184 V A -0.4787
185 P A -0.8491
186 T A -0.9661
187 I A -1.0008
188 D A -2.1197
189 K A -2.1068
190 I A -1.0829
191 S A -1.3193
192 C A -1.3310
193 K A -1.9164
194 Q A -1.5010
195 T A 0.0000
196 E A -1.4242
197 L A -0.2880
198 S A -0.4213
199 L A 0.0000
200 D A -1.0691
201 L A 0.0081
202 A A -0.3284
203 L A 0.0000
204 S A -1.4127
205 K A -2.1963
206 Y A 0.0000
207 L A 0.0000
208 S A -1.8154
209 D A -2.6851
210 L A 0.0000
211 L A -1.0032
212 R A -2.1733
213 V A -0.9443
214 F A 0.0000
215 G A -0.9429
216 P A -1.3769
217 N A -1.9911
218 L A -1.4498
219 Q A -1.9928
220 D A -1.6589
221 P A 0.0000
222 V A 0.0000
223 S A -0.7025
224 N A -1.0238
225 S A -0.7401
226 M A -0.3504
227 T A -0.5225
228 I A 0.0000
229 Q A -0.9346
230 A A -0.3060
231 I A 0.0000
232 S A 0.0000
233 Q A -1.0685
234 A A 0.0000
235 F A 0.0000
236 G A -1.0796
237 G A -1.2544
238 N A -1.2680
239 Y A -1.1027
240 E A -1.6875
241 T A -1.2086
242 L A 0.0000
243 L A 0.0000
244 R A -2.1667
245 T A -1.0862
246 L A 0.0000
247 G A -0.8830
248 Y A -0.2258
249 A A -0.5809
250 T A -1.4529
251 E A -2.5591
252 D A -2.5939
253 F A -2.0265
254 D A -2.8666
255 D A -2.3854
256 L A 0.0000
257 L A -1.9888
258 E A -2.6071
259 S A 0.0000
260 D A -2.1595
261 S A 0.0000
262 I A 0.0000
263 T A -0.5305
264 G A 0.0000
265 Q A 0.0000
266 I A 0.0000
267 I A 0.0000
268 Y A -0.1840
269 V A 0.0000
270 D A 0.0000
271 L A -0.0131
272 S A -0.1784
273 S A 0.0000
274 Y A 0.0000
275 Y A 0.0000
276 I A 0.0000
277 I A 0.0000
278 V A 0.0000
279 R A -0.8073
280 V A 0.0000
281 Y A -0.9800
282 F A 0.0000
283 P A 0.0000
284 K A -2.3789
285 L A -1.6309
286 T A -1.4272
287 E A -2.0574
288 I A -1.4523
289 Q A -2.3808
290 Q A -2.4830
291 A A 0.0000
292 Y A -1.0286
293 I A 0.0000
294 Q A 0.0000
295 E A -0.4878
296 L A 0.0000
297 L A 0.4790
298 P A 0.2000
299 V A 0.0000
300 S A 0.0000
301 F A 0.0000
302 N A -1.2183
303 N A -2.0290
304 D A -2.9694
305 N A -2.4780
306 S A -1.4331
307 E A -0.8214
308 W A -0.2715
309 I A 0.4900
310 S A 0.4418
311 I A 0.3781
312 V A 0.2928
313 P A -0.2050
314 N A -0.5287
315 F A -0.3470
316 I A 0.0000
317 L A 0.0000
318 V A 0.0000
319 R A -2.1848
320 N A -2.6300
321 T A -1.4991
322 D A -2.2937
323 I A 0.0000
324 S A -0.9167
325 N A -0.7958
326 I A 0.0000
327 E A -1.8396
328 I A -0.8882
329 G A -1.3939
330 R A -2.3846
331 C A -1.4887
332 L A -0.4242
333 I A -0.0708
334 T A -1.1212
335 K A -2.4958
336 R A -2.8272
337 S A 0.0000
338 V A 0.0000
339 I A 0.0000
340 C A 0.0000
341 N A -1.7670
342 Q A -2.3149
343 D A -2.2593
344 Y A -1.6456
345 A A -0.9666
346 T A -0.6554
347 P A -0.4562
348 M A -0.7065
349 T A -1.3226
350 N A -2.2978
351 N A -2.3177
352 M A -1.7232
353 R A -2.7548
354 E A -2.9370
355 C A 0.0000
356 L A 0.0000
357 T A -0.6038
358 G A 0.0000
359 S A -1.4869
360 T A 0.0000
361 E A -2.0205
362 K A -2.1585
363 C A 0.0000
364 P A -0.4849
365 R A -0.0816
366 E A -0.3085
367 L A -0.0493
368 V A -0.6131
369 R A -1.8693
370 S A -1.2729
371 S A -1.1141
372 H A -1.3197
373 V A -0.6319
374 P A -0.1895
375 R A 0.0147
376 Y A 0.8334
377 A A 0.0000
378 L A 0.7467
379 S A -0.3096
380 N A -1.7011
381 G A -1.0156
382 V A 0.0000
383 L A 0.0000
384 F A 0.0000
385 A A 0.0000
386 N A 0.0000
387 C A 0.5935
388 I A 0.7631
389 S A 0.5292
390 V A 0.4948
391 T A 0.1405
392 C A 0.0000
393 Q A -1.0388
394 C A 0.0000
395 Q A -1.1856
396 T A -1.0305
397 T A -1.2155
398 G A -1.6755
399 R A -2.2826
400 A A -1.1752
401 I A -0.2736
402 S A -0.2231
403 Q A -0.4753
404 S A -1.0243
405 G A -2.0542
406 E A -2.7652
407 Q A -1.6795
408 T A 0.0000
409 L A 0.0000
410 L A 0.0000
411 M A 0.1522
412 I A 0.0000
413 D A 0.0000
414 N A -1.0464
415 T A -0.4749
416 T A -0.4151
417 C A 0.0000
418 P A -0.7563
419 T A -0.0716
420 A A 0.0000
421 V A -0.2681
422 L A 0.0000
423 G A -1.2324
424 N A -1.7310
425 K A -1.1905
426 I A 0.8519
427 I A 0.7565
428 S A 0.1494
429 L A -0.3814
430 G A -1.5466
431 K A -2.5012
432 Y A -1.6115
433 R A -2.2009
434 G A -1.1763
435 S A -0.5205
436 V A 0.6523
437 N A -1.2514
438 Y A 0.0000
439 N A -1.5024
440 S A -1.8977
441 E A -2.5901
442 G A -1.8319
443 I A -0.6397
444 A A -0.2655
445 I A -0.3042
446 G A 0.0000
447 P A -0.6836
448 P A -0.1827
449 V A -0.3758
450 K A -1.7066
451 T A -1.6359
452 D A -2.4805
453 K A -1.9134
454 V A 0.0222
455 D A -0.9303
456 I A -0.2007
457 S A 0.2266
458 S A -0.1206
459 Q A -0.0041
460 I A 0.7777
461 S A -0.2503
462 S A -0.4613
463 M A -0.1262
464 N A -1.5050
465 Q A -2.2412
466 S A -1.5912
467 L A -1.2532
468 Q A -2.6932
469 Q A -2.5831
470 S A -2.0024
471 K A -2.4958
Download PDB file
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Automated mutations analysis

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
IE460A -0.0314 -0.0224 View CSV PDB
ID388A 0.1036 -0.0272 View CSV PDB
IK460A 0.1372 -0.0305 View CSV PDB
IK426A 0.2041 -0.0272 View CSV PDB
IE388A 0.27 -0.0272 View CSV PDB
ID27A 0.2335 -0.0186 View CSV PDB
IR426A 0.4335 -0.0293 View CSV PDB
IE27A 0.7103 -0.019 View CSV PDB
YR376A 1.4964 -0.0099 View CSV PDB
YK376A 1.4188 -0.0086 View CSV PDB
IR427A 1.7302 -0.008 View CSV PDB
IK427A 1.5438 -0.0047 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018