Project name: 75921043f6c4211

Status: done

Started: 2026-05-30 07:34:29
Chain sequence(s) A: MKAIQYTRIGAEPELTEIPKPEPGPGEVLLEVTAAGVCHSDDFIMSLPEEQYTYGLPLTLGHEGAGKVAAVGEGVEGLDIGTNVVVYGPWGCGNCWHCSQGLENYCSRAQELGINPPGLGAPGALAEFMIVDSPRHLVPIGDLDPVKTVPLTDAGLTPYHAIKRSLPKLRGGSYAVVIGTGGLGHVAIQLLRHLSAATVIALDVSADKLELATKVGAHEVVLSDKDAAENVRKITGSQGAALVLDFVGYQPTIDTAMAVAGVGSDVTIVGIGDGQAHAKVGFFQSPYEASVTVPYWGARNELIELIDLAHAGIFDIAVETFSLDNGAEAYRRLAAGTLSGRAVVVPGL
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]                                                (00:00:00)
[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 minimization                                          (00:00:01)
[INFO]       Analysis: Starting Aggrescan4D on folded.pdb                                          (00:02:51)
[INFO]       AutoMut:  Residue number 282 from chain A and a score of 2.768 (phenylalanine)        
                       selected for automated mutation                                             (00:02:53)
[INFO]       AutoMut:  Residue number 283 from chain A and a score of 2.458 (phenylalanine)        
                       selected for automated mutation                                             (00:02:53)
[INFO]       AutoMut:  Residue number 293 from chain A and a score of 2.183 (valine) selected for  
                       automated mutation                                                          (00:02:53)
[INFO]       AutoMut:  Residue number 287 from chain A and a score of 1.571 (tyrosine) selected    
                       for automated mutation                                                      (00:02:53)
[INFO]       AutoMut:  Residue number 204 from chain A and a score of 1.516 (valine) selected for  
                       automated mutation                                                          (00:02:53)
[INFO]       AutoMut:  Residue number 286 from chain A and a score of 1.387 (proline) selected for 
                       automated mutation                                                          (00:02:53)
[INFO]       AutoMut:  Mutating residue number 282 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 282 from chain A (phenylalanine) into glutamic acid (00:02:53)
[INFO]       AutoMut:  Mutating residue number 283 from chain A (phenylalanine) into glutamic acid 
                       Mutating residue number 283 from chain A (phenylalanine) into glutamic acid (00:02:53)
[INFO]       AutoMut:  Mutating residue number 282 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 282 from chain A (phenylalanine) into aspartic acid (00:02:53)
[INFO]       AutoMut:  Mutating residue number 282 from chain A (phenylalanine) into arginine      (00:03:00)
[INFO]       AutoMut:  Mutating residue number 283 from chain A (phenylalanine) into lysine        (00:03:01)
[INFO]       AutoMut:  Mutating residue number 282 from chain A (phenylalanine) into lysine        (00:03:02)
[INFO]       AutoMut:  Mutating residue number 283 from chain A (phenylalanine) into aspartic acid 
                       Mutating residue number 283 from chain A (phenylalanine) into aspartic acid (00:03:10)
[INFO]       AutoMut:  Mutating residue number 293 from chain A (valine) into glutamic acid        (00:03:11)
[INFO]       AutoMut:  Mutating residue number 293 from chain A (valine) into aspartic acid        (00:03:13)
[INFO]       AutoMut:  Mutating residue number 283 from chain A (phenylalanine) into arginine      (00:03:18)
[INFO]       AutoMut:  Mutating residue number 293 from chain A (valine) into lysine               (00:03:20)
[INFO]       AutoMut:  Mutating residue number 293 from chain A (valine) into arginine             (00:03:26)
[INFO]       AutoMut:  Mutating residue number 287 from chain A (tyrosine) into glutamic acid      (00:03:27)
[INFO]       AutoMut:  Mutating residue number 287 from chain A (tyrosine) into lysine             (00:03:40)
[INFO]       AutoMut:  Mutating residue number 287 from chain A (tyrosine) into aspartic acid      (00:03:41)
[INFO]       AutoMut:  Mutating residue number 204 from chain A (valine) into glutamic acid        (00:03:42)
[INFO]       AutoMut:  Mutating residue number 287 from chain A (tyrosine) into arginine           (00:03:51)
[INFO]       AutoMut:  Mutating residue number 204 from chain A (valine) into aspartic acid        (00:04:00)
[INFO]       AutoMut:  Mutating residue number 204 from chain A (valine) into lysine               (00:04:06)
[INFO]       AutoMut:  Mutating residue number 286 from chain A (proline) into glutamic acid       (00:04:07)
[INFO]       AutoMut:  Mutating residue number 286 from chain A (proline) into lysine              (00:04:18)
[INFO]       AutoMut:  Mutating residue number 204 from chain A (valine) into arginine             (00:04:22)
[INFO]       AutoMut:  Mutating residue number 286 from chain A (proline) into aspartic acid       (00:04:33)
[INFO]       AutoMut:  Mutating residue number 286 from chain A (proline) into arginine            (00:04:43)
[INFO]       AutoMut:  Effect of mutation residue number 282 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: -0.2551 kcal/mol, Difference in average   
                       score from the base case: -0.0348                                           (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 282 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.2278 kcal/mol, Difference in average score     
                       from the base case: -0.0337                                                 (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 282 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: -0.1160 kcal/mol, Difference in average   
                       score from the base case: -0.0346                                           (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 282 from chain A (phenylalanine) into     
                       arginine: Energy difference: -0.8455 kcal/mol, Difference in average score  
                       from the base case: -0.0351                                                 (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 283 from chain A (phenylalanine) into     
                       glutamic acid: Energy difference: 0.0519 kcal/mol, Difference in average    
                       score from the base case: -0.0331                                           (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 283 from chain A (phenylalanine) into     
                       lysine: Energy difference: 0.0272 kcal/mol, Difference in average score     
                       from the base case: -0.0320                                                 (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 283 from chain A (phenylalanine) into     
                       aspartic acid: Energy difference: -0.1317 kcal/mol, Difference in average   
                       score from the base case: -0.0328                                           (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 283 from chain A (phenylalanine) into     
                       arginine: Energy difference: 0.1448 kcal/mol, Difference in average score   
                       from the base case: -0.0333                                                 (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 293 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.0916 kcal/mol, Difference in average score from 
                       the base case: -0.0281                                                      (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 293 from chain A (valine) into lysine:    
                       Energy difference: -0.5865 kcal/mol, Difference in average score from the   
                       base case: -0.0277                                                          (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 293 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.2990 kcal/mol, Difference in average score from  
                       the base case: -0.0220                                                      (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 293 from chain A (valine) into arginine:  
                       Energy difference: -0.8537 kcal/mol, Difference in average score from the   
                       base case: -0.0192                                                          (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 287 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: -0.6730 kcal/mol, Difference in average score from 
                       the base case: -0.0353                                                      (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 287 from chain A (tyrosine) into lysine:  
                       Energy difference: -0.0928 kcal/mol, Difference in average score from the   
                       base case: -0.0340                                                          (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 287 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 0.4890 kcal/mol, Difference in average score from  
                       the base case: -0.0351                                                      (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 287 from chain A (tyrosine) into          
                       arginine: Energy difference: -0.0003 kcal/mol, Difference in average score  
                       from the base case: -0.0357                                                 (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 204 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.3186 kcal/mol, Difference in average score from 
                       the base case: -0.0336                                                      (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 204 from chain A (valine) into lysine:    
                       Energy difference: -1.7033 kcal/mol, Difference in average score from the   
                       base case: -0.0291                                                          (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 204 from chain A (valine) into aspartic   
                       acid: Energy difference: -0.1109 kcal/mol, Difference in average score from 
                       the base case: -0.0327                                                      (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 204 from chain A (valine) into arginine:  
                       Energy difference: -1.8684 kcal/mol, Difference in average score from the   
                       base case: -0.0307                                                          (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 286 from chain A (proline) into glutamic  
                       acid: Energy difference: 1.7415 kcal/mol, Difference in average score from  
                       the base case: -0.0182                                                      (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 286 from chain A (proline) into lysine:   
                       Energy difference: 1.8196 kcal/mol, Difference in average score from the    
                       base case: -0.0209                                                          (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 286 from chain A (proline) into aspartic  
                       acid: Energy difference: 2.5852 kcal/mol, Difference in average score from  
                       the base case: -0.0178                                                      (00:05:01)
[INFO]       AutoMut:  Effect of mutation residue number 286 from chain A (proline) into arginine: 
                       Energy difference: 1.7779 kcal/mol, Difference in average score from the    
                       base case: -0.0312                                                          (00:05:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:05:07)
Show buried residues
Minimal score value
-3.5277
Maximal score value
2.7678
Average score
-0.5565
Total score value
-193.6589
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
1 M A -1.2156
2 K A -1.7111
3 A A 0.0000
4 I A 0.0000
5 Q A 0.0000
6 Y A 0.0000
7 T A -1.2430
8 R A -2.3403
9 I A -1.3783
10 G A -1.4478
11 A A -1.7378
12 E A -3.0151
13 P A 0.0000
14 E A -2.3122
15 L A -1.1353
16 T A -1.2413
17 E A -2.0416
18 I A -0.9540
19 P A -1.3287
20 K A -2.1031
21 P A -1.5042
22 E A -2.1772
23 P A -1.3838
24 G A -1.3210
25 P A -1.5689
26 G A -1.4174
27 E A -1.2983
28 V A 0.0000
29 L A 0.0000
30 L A 0.0000
31 E A -1.6879
32 V A 0.0000
33 T A -0.6060
34 A A 0.0000
35 A A 0.0000
36 G A 0.0000
37 V A 0.0000
38 C A 0.0000
39 H A -0.2004
40 S A -0.0355
41 D A 0.0000
42 D A -0.9789
43 F A -0.1008
44 I A 0.0000
45 M A 0.0000
46 S A -0.9194
47 L A -1.2028
48 P A -1.8826
49 E A -3.2607
50 E A -3.2520
51 Q A -2.5573
52 Y A -1.4466
53 T A -0.7720
54 Y A 0.0046
55 G A -0.1274
56 L A 0.1311
57 P A -0.2291
58 L A 0.0000
59 T A 0.0000
60 L A 0.0000
61 G A 0.0000
62 H A 0.0000
63 E A 0.0000
64 G A 0.0000
65 A A 0.0000
66 G A 0.0000
67 K A -1.1742
68 V A 0.0000
69 A A -0.1206
70 A A 0.0192
71 V A -0.3579
72 G A 0.0000
73 E A -2.3639
74 G A -1.8239
75 V A -1.7641
76 E A -2.4749
77 G A -1.6331
78 L A -0.9219
79 D A -1.1678
80 I A 1.0296
81 G A -0.1737
82 T A -0.6998
83 N A -1.3997
84 V A 0.0000
85 V A 0.0000
86 V A 0.0000
87 Y A 0.0000
88 G A 0.0000
89 P A 0.0000
90 W A 0.0000
91 G A 0.0000
92 C A -0.7563
93 G A -0.9475
94 N A -1.4046
95 C A -0.4098
96 W A 0.5362
97 H A -0.2510
98 C A 0.0000
99 S A -0.8177
100 Q A -1.3876
101 G A -0.9783
102 L A -0.1353
103 E A 0.0000
104 N A 0.0000
105 Y A 0.6525
106 C A -0.2259
107 S A -0.8595
108 R A -1.8313
109 A A -1.1855
110 Q A -2.1036
111 E A -2.1771
112 L A -0.3498
113 G A -0.8649
114 I A -0.4553
115 N A -0.4731
116 P A -0.2237
117 P A 0.0000
118 G A 0.0000
119 L A -0.0835
120 G A -0.2105
121 A A -0.3166
122 P A -0.2517
123 G A 0.0000
124 A A 0.0000
125 L A 0.0000
126 A A 0.0000
127 E A -1.3076
128 F A -1.2067
129 M A 0.0000
130 I A -0.5684
131 V A 0.0000
132 D A -0.8010
133 S A -0.6401
134 P A -0.7705
135 R A -0.7728
136 H A 0.0000
137 L A 0.0000
138 V A 0.0263
139 P A -0.4455
140 I A 0.0000
141 G A -1.7086
142 D A -2.4569
143 L A -1.8839
144 D A -2.0495
145 P A -1.2239
146 V A -0.5391
147 K A -1.3742
148 T A 0.0000
149 V A 0.0000
150 P A 0.0000
151 L A 0.0000
152 T A 0.0000
153 D A 0.0000
154 A A 0.0000
155 G A 0.0000
156 L A 0.0000
157 T A 0.0000
158 P A 0.0000
159 Y A 0.0000
160 H A -0.3669
161 A A 0.0000
162 I A 0.0000
163 K A -0.9675
164 R A -1.2983
165 S A 0.0000
166 L A -0.7336
167 P A -1.1018
168 K A -1.4566
169 L A 0.0000
170 R A -2.3643
171 G A -1.6289
172 G A -1.2495
173 S A 0.0000
174 Y A -0.4244
175 A A 0.0000
176 V A 0.0000
177 V A 0.0000
178 I A 0.0000
179 G A 0.3114
180 T A 0.0000
181 G A -0.2747
182 G A 0.0000
183 L A 0.0000
184 G A 0.0000
185 H A 0.0000
186 V A 0.0000
187 A A 0.0000
188 I A 0.0000
189 Q A 0.0000
190 L A 0.0000
191 L A 0.0000
192 R A -1.9153
193 H A -1.0510
194 L A -0.3883
195 S A -1.0143
196 A A -1.2110
197 A A 0.0000
198 T A -0.9275
199 V A 0.0000
200 I A 0.0000
201 A A 0.0000
202 L A 0.0000
203 D A 0.0000
204 V A 1.5158
205 S A -0.0366
206 A A -0.7305
207 D A -2.3934
208 K A -1.5173
209 L A -1.1450
210 E A -2.8686
211 L A 0.0000
212 A A 0.0000
213 T A -1.9224
214 K A -2.5662
215 V A 0.0000
216 G A -1.6073
217 A A 0.0000
218 H A -1.5544
219 E A -0.7904
220 V A 0.1734
221 V A 0.0000
222 L A 0.8644
223 S A -0.0922
224 D A -1.9871
225 K A -3.3529
226 D A -3.5277
227 A A 0.0000
228 A A -2.4151
229 E A -3.4276
230 N A -2.5304
231 V A 0.0000
232 R A -2.2634
233 K A -2.4316
234 I A -1.1272
235 T A 0.0000
236 G A -1.5745
237 S A -1.0037
238 Q A -1.0771
239 G A 0.0000
240 A A 0.0000
241 A A -0.2827
242 L A 0.0000
243 V A 0.0000
244 L A 0.0000
245 D A 0.0000
246 F A 0.0000
247 V A 0.6867
248 G A 0.0000
249 Y A -0.0695
250 Q A -1.0367
251 P A -0.8787
252 T A 0.0000
253 I A 0.0000
254 D A -1.4545
255 T A -1.4047
256 A A 0.0000
257 M A -0.4065
258 A A -0.6785
259 V A 0.0000
260 A A 0.0000
261 G A 0.0000
262 V A 1.3564
263 G A 0.1625
264 S A 0.0000
265 D A 0.0000
266 V A 0.0000
267 T A 0.0000
268 I A 0.0000
269 V A 1.1323
270 G A 0.8342
271 I A 0.8291
272 G A -0.3030
273 D A -1.8794
274 G A -1.6117
275 Q A -2.0396
276 A A -1.5101
277 H A -1.6402
278 A A -1.1895
279 K A -1.1204
280 V A 1.2318
281 G A 1.2599
282 F A 2.7678
283 F A 2.4584
284 Q A 0.4628
285 S A 0.8849
286 P A 1.3874
287 Y A 1.5710
288 E A -0.7704
289 A A 0.2713
290 S A 0.1527
291 V A 0.6033
292 T A 1.1119
293 V A 2.1828
294 P A 0.0000
295 Y A 1.2965
296 W A 0.0000
297 G A 0.0000
298 A A 0.0000
299 R A -0.7364
300 N A -0.7982
301 E A 0.0000
302 L A 0.0000
303 I A 0.3347
304 E A -0.7151
305 L A 0.0000
306 I A 0.0000
307 D A -1.7623
308 L A -0.7911
309 A A -1.1136
310 H A -1.5592
311 A A -0.6956
312 G A -0.7966
313 I A -0.4702
314 F A -0.7063
315 D A -1.9130
316 I A 0.0000
317 A A -0.5584
318 V A -0.2534
319 E A -0.3063
320 T A 0.0581
321 F A 0.0000
322 S A -0.6865
323 L A 0.0000
324 D A -2.4865
325 N A -2.6075
326 G A 0.0000
327 A A -2.4931
328 E A -3.2700
329 A A 0.0000
330 Y A 0.0000
331 R A -2.9311
332 R A -1.7437
333 L A -1.1188
334 A A -1.0052
335 A A -0.7203
336 G A -0.7854
337 T A -0.6355
338 L A 0.0000
339 S A -0.6859
340 G A -0.1800
341 R A 0.0000
342 A A 0.0000
343 V A 0.0000
344 V A 0.0000
345 V A 0.1569
346 P A -0.5532
347 G A 0.0613
348 L A 1.1526
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
VR204A -1.8684 -0.0307 View CSV PDB
VK204A -1.7033 -0.0291 View CSV PDB
FR282A -0.8455 -0.0351 View CSV PDB
YE287A -0.673 -0.0353 View CSV PDB
VK293A -0.5865 -0.0277 View CSV PDB
FE282A -0.2551 -0.0348 View CSV PDB
VR293A -0.8537 -0.0192 View CSV PDB
FD283A -0.1317 -0.0328 View CSV PDB
YK287A -0.0928 -0.034 View CSV PDB
FK283A 0.0272 -0.032 View CSV PDB
PR286A 1.7779 -0.0312 View CSV PDB
PK286A 1.8196 -0.0209 View CSV PDB