Project name: 3c367fc16f88b8f

Status: done

Started: 2026-07-03 07:50:48
Settings
Chain sequence(s) A: SASAIDFTLDDQESTKQAAAAIAKNMMTWYKGDESPNAPGLLPQPYYWWNAGAMFGSLIDYWYYTGDDTYNAVTTEAMLFQVGPDKNYMPPNQSKSLGNDDQAFWGMAAMSAAEVNFPNPPADQPQWLYLAQAVLNSQIPRWDDTTCGGGLRWQIFTFNNGYNYKNSISNGCFFNLAARMGMYLGNDTYFEQAEKAWDWSYAVGLINPTYQVYDGSDDTLNCTEFNHIQWSYNAGVYLLGAAVMWNQTTGDKQGQWRVRVQGMLDSAARIFFYESTNIMYEVACEPSGNCNLDQKSFKAYLARWMAATVKVAPWTHDTIMPLIRTSAVAAAKVCQPSATDGAICGSKWWDGTFDNNVGVGQQMSALEAIQSTLIDGVSGPVGNKTGGTSVGDPNAGTGGSSIVNPPK
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]                                                (00:00:00)
[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]       FoldX:    Starting FoldX energy minimalization                                        (00:00:00)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:05:39)
[INFO]       Auto_mut: Residue number 80 from chain A and a score of 1.464 (phenylalanine)         
                       selected for automated muatation                                            (00:05:43)
[INFO]       Auto_mut: Residue number 158 from chain A and a score of 1.389 (phenylalanine)        
                       selected for automated muatation                                            (00:05:43)
[INFO]       Auto_mut: Residue number 390 from chain A and a score of 1.239 (valine) selected for  
                       automated muatation                                                         (00:05:43)
[INFO]       Auto_mut: Residue number 47 from chain A and a score of 0.856 (tyrosine) selected for 
                       automated muatation                                                         (00:05:43)
[INFO]       Auto_mut: Residue number 282 from chain A and a score of 0.722 (valine) selected for  
                       automated muatation                                                         (00:05:43)
[INFO]       Auto_mut: Residue number 328 from chain A and a score of 0.721 (valine) selected for  
                       automated muatation                                                         (00:05:43)
[INFO]       Auto_mut: Mutating residue number 80 from chain A (phenylalanine) into glutamic acid  
                       Mutating residue number 80 from chain A (phenylalanine) into glutamic acid  (00:05:43)
[INFO]       Auto_mut: Mutating residue number 80 from chain A (phenylalanine) into aspartic acid  
                       Mutating residue number 80 from chain A (phenylalanine) into aspartic acid  (00:05:43)
[INFO]       Auto_mut: Mutating residue number 158 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 158 from chain A (phenylalanine) into glutamic acid (00:05:43)
[INFO]       Auto_mut: Mutating residue number 80 from chain A (phenylalanine) into arginine       (00:08:08)
[INFO]       Auto_mut: Mutating residue number 80 from chain A (phenylalanine) into lysine         (00:08:14)
[INFO]       Auto_mut: Mutating residue number 158 from chain A (phenylalanine) into lysine        (00:08:15)
[INFO]       Auto_mut: Mutating residue number 158 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 158 from chain A (phenylalanine) into aspartic acid (00:10:37)
[INFO]       Auto_mut: Mutating residue number 390 from chain A (valine) into glutamic acid        (00:10:38)
[INFO]       Auto_mut: Mutating residue number 390 from chain A (valine) into aspartic acid        (00:11:01)
[INFO]       Auto_mut: Mutating residue number 158 from chain A (phenylalanine) into arginine      (00:13:05)
[INFO]       Auto_mut: Mutating residue number 390 from chain A (valine) into lysine               (00:13:06)
[INFO]       Auto_mut: Mutating residue number 390 from chain A (valine) into arginine             (00:13:25)
[INFO]       Auto_mut: Mutating residue number 47 from chain A (tyrosine) into glutamic acid       (00:15:45)
[INFO]       Auto_mut: Mutating residue number 47 from chain A (tyrosine) into aspartic acid       (00:15:48)
[INFO]       Auto_mut: Mutating residue number 282 from chain A (valine) into glutamic acid        (00:15:55)
[INFO]       Auto_mut: Mutating residue number 47 from chain A (tyrosine) into arginine            (00:18:29)
[INFO]       Auto_mut: Mutating residue number 282 from chain A (valine) into lysine               (00:18:34)
[INFO]       Auto_mut: Mutating residue number 47 from chain A (tyrosine) into lysine              (00:18:36)
[INFO]       Auto_mut: Mutating residue number 282 from chain A (valine) into aspartic acid        (00:21:18)
[INFO]       Auto_mut: Mutating residue number 328 from chain A (valine) into glutamic acid        (00:21:28)
[INFO]       Auto_mut: Mutating residue number 328 from chain A (valine) into aspartic acid        (00:22:07)
[INFO]       Auto_mut: Mutating residue number 282 from chain A (valine) into arginine             (00:24:06)
[INFO]       Auto_mut: Mutating residue number 328 from chain A (valine) into lysine               (00:24:26)
[INFO]       Auto_mut: Mutating residue number 328 from chain A (valine) into arginine             (00:25:12)
[INFO]       Auto_mut: Effect of mutation residue number 80 from chain A (phenylalanine) into      
                       glutamic acid: Energy difference: 1.4700 kcal/mol, Difference in average    
                       score from the base case: -0.0232                                           (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 80 from chain A (phenylalanine) into      
                       lysine: Energy difference: 0.6820 kcal/mol, Difference in average score     
                       from the base case: -0.0227                                                 (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 80 from chain A (phenylalanine) into      
                       aspartic acid: Energy difference: 2.3075 kcal/mol, Difference in average    
                       score from the base case: -0.0227                                           (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 80 from chain A (phenylalanine) into      
                       arginine: Energy difference: 0.7308 kcal/mol, Difference in average score   
                       from the base case: -0.0198                                                 (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 158 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 1.0177 kcal/mol, Difference in average    
                       score from the base case: -0.0226                                           (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 158 from chain A (phenylalanine) into     
                       lysine: Energy difference: 1.1805 kcal/mol, Difference in average score     
                       from the base case: -0.0229                                                 (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 158 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: 0.9576 kcal/mol, Difference in average    
                       score from the base case: -0.0271                                           (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 158 from chain A (phenylalanine) into     
                       arginine: Energy difference: 1.2165 kcal/mol, Difference in average score   
                       from the base case: -0.0224                                                 (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 390 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.4620 kcal/mol, Difference in average score from 
                       the base case: -0.0291                                                      (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 390 from chain A (valine) into lysine:    
                       Energy difference: -0.8553 kcal/mol, Difference in average score from the   
                       base case: -0.0286                                                          (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 390 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.4078 kcal/mol, Difference in average score from 
                       the base case: -0.0291                                                      (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 390 from chain A (valine) into arginine:  
                       Energy difference: -0.5378 kcal/mol, Difference in average score from the   
                       base case: -0.0297                                                          (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 47 from chain A (tyrosine) into glutamic  
                       acid: Energy difference: 0.6733 kcal/mol, Difference in average score from  
                       the base case: -0.0084                                                      (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 47 from chain A (tyrosine) into lysine:   
                       Energy difference: -0.3548 kcal/mol, Difference in average score from the   
                       base case: -0.0141                                                          (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 47 from chain A (tyrosine) into aspartic  
                       acid: Energy difference: 0.6966 kcal/mol, Difference in average score from  
                       the base case: -0.0096                                                      (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 47 from chain A (tyrosine) into arginine: 
                       Energy difference: -0.3568 kcal/mol, Difference in average score from the   
                       base case: -0.0051                                                          (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 282 from chain A (valine) into glutamic   
                       acid: Energy difference: 1.4416 kcal/mol, Difference in average score from  
                       the base case: -0.0063                                                      (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 282 from chain A (valine) into lysine:    
                       Energy difference: -0.5000 kcal/mol, Difference in average score from the   
                       base case: -0.0108                                                          (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 282 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.7783 kcal/mol, Difference in average score from  
                       the base case: -0.0058                                                      (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 282 from chain A (valine) into arginine:  
                       Energy difference: -0.5913 kcal/mol, Difference in average score from the   
                       base case: -0.0054                                                          (00:28:44)
[INFO]       Auto_mut: Effect of mutation residue number 328 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.0702 kcal/mol, Difference in average score from  
                       the base case: -0.0196                                                      (00:28:45)
[INFO]       Auto_mut: Effect of mutation residue number 328 from chain A (valine) into lysine:    
                       Energy difference: -0.4229 kcal/mol, Difference in average score from the   
                       base case: -0.0150                                                          (00:28:45)
[INFO]       Auto_mut: Effect of mutation residue number 328 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.6694 kcal/mol, Difference in average score from  
                       the base case: -0.0143                                                      (00:28:45)
[INFO]       Auto_mut: Effect of mutation residue number 328 from chain A (valine) into arginine:  
                       Energy difference: -0.3348 kcal/mol, Difference in average score from the   
                       base case: -0.0210                                                          (00:28:45)
[INFO]       Main:     Simulation completed successfully.                                          (00:29:00)
Show buried residues
Minimal score value
-3.3775
Maximal score value
1.464
Average score
-0.5215
Total score value
-212.237
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
1 S A -0.2668
2 A A -0.1919
3 S A -0.7933
4 A A -1.0073
5 I A -1.2248
6 D A -2.0752
7 F A -1.5013
8 T A -1.1002
9 L A -0.9161
10 D A -2.5851
11 D A -2.7839
12 Q A -3.2650
13 E A -3.3775
14 S A 0.0000
15 T A 0.0000
16 K A -2.3737
17 Q A -2.3719
18 A A 0.0000
19 A A 0.0000
20 A A -0.9972
21 A A -1.3262
22 I A 0.0000
23 A A 0.0000
24 K A -1.3944
25 N A 0.0000
26 M A 0.0000
27 M A -0.2607
28 T A -0.2392
29 W A -0.0985
30 Y A -0.6262
31 K A -1.7984
32 G A 0.0000
33 D A -3.1850
34 E A -3.1438
35 S A -1.8726
36 P A -1.3458
37 N A -1.5597
38 A A -0.6212
39 P A -0.8155
40 G A 0.0000
41 L A 0.1780
42 L A 0.0000
43 P A -0.5209
44 Q A -1.0387
45 P A -0.6055
46 Y A 0.1940
47 Y A 0.8560
48 W A 0.0000
49 W A 0.0000
50 N A 0.0000
51 A A 0.0000
52 G A 0.0000
53 A A 0.0000
54 M A 0.0000
55 F A 0.0000
56 G A 0.0000
57 S A 0.0000
58 L A 0.0000
59 I A 0.0000
60 D A 0.0000
61 Y A 0.0000
62 W A -0.5699
63 Y A -0.1405
64 Y A 0.0000
65 T A 0.0000
66 G A -1.1843
67 D A -1.6998
68 D A -2.1603
69 T A -1.1922
70 Y A -0.6205
71 N A -0.9262
72 A A -0.6665
73 V A -0.7433
74 T A 0.0000
75 T A -0.7219
76 E A -1.3990
77 A A 0.0000
78 M A 0.0000
79 L A 0.2990
80 F A 1.4640
81 Q A 0.0000
82 V A 0.0000
83 G A -0.3125
84 P A -0.4477
85 D A -0.8977
86 K A -0.6913
87 N A 0.0000
88 Y A 0.0000
89 M A 0.0000
90 P A 0.0000
91 P A -0.9975
92 N A -1.8035
93 Q A -1.3449
94 S A 0.0000
95 K A -1.9357
96 S A -1.0728
97 L A 0.0000
98 G A 0.0000
99 N A 0.0000
100 D A 0.0000
101 D A -0.0159
102 Q A 0.0000
103 A A 0.0000
104 F A 0.0000
105 W A 0.0000
106 G A 0.0000
107 M A 0.0000
108 A A 0.0000
109 A A 0.0000
110 M A 0.0000
111 S A 0.0060
112 A A 0.0000
113 A A 0.0000
114 E A 0.0000
115 V A 0.0279
116 N A -0.6664
117 F A 0.0000
118 P A -1.1269
119 N A -1.3918
120 P A 0.0000
121 P A -1.3645
122 A A -1.1864
123 D A -2.2084
124 Q A -1.8398
125 P A -0.9018
126 Q A -0.5758
127 W A 0.0000
128 L A 0.0000
129 Y A -0.0671
130 L A 0.0000
131 A A 0.0000
132 Q A 0.0000
133 A A 0.0000
134 V A 0.0000
135 L A 0.0000
136 N A 0.0000
137 S A 0.0000
138 Q A 0.0000
139 I A 0.4321
140 P A -0.1130
141 R A -0.4172
142 W A -0.4681
143 D A -1.1952
144 D A -2.0790
145 T A -1.2182
146 T A -1.0980
147 C A -0.8875
148 G A -1.2506
149 G A 0.0000
150 G A 0.0000
151 L A 0.0000
152 R A -0.0629
153 W A 0.2471
154 Q A 0.0000
155 I A 0.4300
156 F A 0.0000
157 T A 0.7014
158 F A 1.3893
159 N A 0.0000
160 N A -1.0035
161 G A -0.3450
162 Y A 0.1712
163 N A -0.6106
164 Y A -0.1132
165 K A 0.0000
166 N A 0.0000
167 S A 0.0000
168 I A 0.0000
169 S A 0.0000
170 N A 0.0000
171 G A 0.0000
172 C A 0.0000
173 F A 0.0000
174 F A 0.0000
175 N A 0.0000
176 L A 0.0000
177 A A 0.0000
178 A A 0.0000
179 R A 0.0000
180 M A 0.0000
181 G A 0.0000
182 M A -0.7117
183 Y A 0.0000
184 L A -0.7680
185 G A -1.3845
186 N A -1.6494
187 D A -2.5929
188 T A -1.7395
189 Y A 0.0000
190 F A -1.8310
191 E A -2.7213
192 Q A -1.5584
193 A A 0.0000
194 E A -1.9288
195 K A -2.2802
196 A A 0.0000
197 W A 0.0000
198 D A -2.0285
199 W A 0.0000
200 S A 0.0000
201 Y A -0.1749
202 A A -0.2572
203 V A -0.1100
204 G A -0.2396
205 L A 0.0000
206 I A 0.0000
207 N A -0.1967
208 P A -0.3164
209 T A -0.3673
210 Y A -0.3108
211 Q A -0.6030
212 V A 0.0000
213 Y A -0.2415
214 D A -0.2305
215 G A 0.0000
216 S A 0.0000
217 D A -0.8166
218 D A 0.0000
219 T A -0.1059
220 L A 0.0881
221 N A -1.1689
222 C A 0.0000
223 T A -0.9504
224 E A -1.9691
225 F A -0.9408
226 N A -1.0009
227 H A -0.9271
228 I A 0.4526
229 Q A 0.0969
230 W A 0.0000
231 S A 0.0000
232 Y A 0.0000
233 N A 0.0000
234 A A 0.0000
235 G A 0.0000
236 V A 0.0000
237 Y A 0.0000
238 L A 0.0000
239 L A 0.0000
240 G A 0.0000
241 A A 0.0000
242 A A 0.0000
243 V A 0.0000
244 M A 0.0000
245 W A -0.9866
246 N A -1.1464
247 Q A -1.2756
248 T A -1.4628
249 T A -1.5087
250 G A -1.9890
251 D A -3.0967
252 K A -2.8850
253 Q A -2.2485
254 G A -1.9180
255 Q A -1.6765
256 W A 0.0000
257 R A -1.3008
258 V A 0.5900
259 R A -0.1715
260 V A 0.0000
261 Q A -0.4235
262 G A -0.2966
263 M A 0.0000
264 L A 0.0000
265 D A -1.1784
266 S A 0.0000
267 A A 0.0000
268 A A -1.3199
269 R A -2.3234
270 I A -0.8244
271 F A 0.0000
272 F A 0.0000
273 Y A -1.0702
274 E A -2.3771
275 S A -1.2146
276 T A -0.8726
277 N A -1.5138
278 I A -0.4641
279 M A 0.0000
280 Y A 0.2568
281 E A 0.0000
282 V A 0.7216
283 A A 0.2627
284 C A 0.0000
285 E A 0.0000
286 P A -0.7210
287 S A -0.8510
288 G A -1.5166
289 N A -1.8712
290 C A -1.3885
291 N A -1.5781
292 L A -0.5397
293 D A -0.4817
294 Q A -0.8626
295 K A -0.8117
296 S A 0.0000
297 F A 0.0000
298 K A 0.0000
299 A A 0.0000
300 Y A 0.0000
301 L A 0.0000
302 A A 0.0000
303 R A -0.1851
304 W A 0.0000
305 M A 0.0000
306 A A 0.0000
307 A A -0.2221
308 T A 0.0000
309 V A 0.0000
310 K A -0.8973
311 V A 0.0000
312 A A 0.0000
313 P A -0.6967
314 W A -0.5608
315 T A 0.0000
316 H A -1.5094
317 D A -1.9944
318 T A -1.1294
319 I A 0.0000
320 M A 0.0000
321 P A -0.9138
322 L A 0.0000
323 I A 0.0000
324 R A -0.4053
325 T A -0.0235
326 S A 0.0000
327 A A 0.0000
328 V A 0.7209
329 A A -0.3875
330 A A 0.0000
331 A A 0.0000
332 K A -1.7304
333 V A 0.0000
334 C A 0.0000
335 Q A -0.6486
336 P A -0.8699
337 S A -0.7317
338 A A -0.5354
339 T A -1.0882
340 D A -2.0212
341 G A 0.0000
342 A A 0.0000
343 I A -0.1219
344 C A 0.0000
345 G A 0.0000
346 S A 0.0000
347 K A -1.1635
348 W A 0.0000
349 W A -0.8645
350 D A -1.9092
351 G A -1.2064
352 T A -1.1042
353 F A -0.8167
354 D A -1.3249
355 N A -1.4100
356 N A -0.9554
357 V A 0.0118
358 G A 0.0000
359 V A 0.0000
360 G A 0.0000
361 Q A 0.0000
362 Q A 0.0000
363 M A 0.0000
364 S A 0.0000
365 A A 0.0000
366 L A 0.0000
367 E A 0.0000
368 A A 0.0000
369 I A 0.0000
370 Q A 0.0000
371 S A 0.0000
372 T A -0.8409
373 L A -1.1811
374 I A 0.0000
375 D A -2.0356
376 G A -1.3713
377 V A -0.6070
378 S A -0.5046
379 G A 0.0000
380 P A -0.1245
381 V A -0.4290
382 G A 0.0000
383 N A -1.3641
384 K A -2.1639
385 T A -1.2728
386 G A -1.1933
387 G A -0.6884
388 T A -0.4651
389 S A 0.1515
390 V A 1.2393
391 G A 0.1228
392 D A -0.9196
393 P A -1.2276
394 N A -1.7416
395 A A 0.0000
396 G A -0.8250
397 T A -0.7919
398 G A -1.0768
399 G A -0.6291
400 S A 0.0000
401 S A -0.4304
402 I A 0.3084
403 V A 0.6138
404 N A -1.1559
405 P A -1.0598
406 P A -1.3622
407 K A -2.0744
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
VK390A -0.8553 -0.0286 View CSV PDB
VR390A -0.5378 -0.0297 View CSV PDB
VR328A -0.3348 -0.021 View CSV PDB
VK328A -0.4229 -0.015 View CSV PDB
YK47A -0.3548 -0.0141 View CSV PDB
VK282A -0.5 -0.0108 View CSV PDB
VR282A -0.5913 -0.0054 View CSV PDB
YR47A -0.3568 -0.0051 View CSV PDB
FK80A 0.682 -0.0227 View CSV PDB
FD158A 0.9576 -0.0271 View CSV PDB
FR80A 0.7308 -0.0198 View CSV PDB
FE158A 1.0177 -0.0226 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018