Project name: d4c9603d2303a05

Status: done

Started: 2026-04-22 01:56:41
Settings
Chain sequence(s) A: MNQSVSSLAEKDIQYQLHPFTNARLHQELGPLIIERGQGIYVYDDQGKGYIEAMAGAWSVALGFSNQRLIKAAEQQFNTLPFYHTADGTTHRPSIELAEKLIEMAPVPMSKVFFTNSGSEANDTVVKFVWYLNNALGKPAKKKFISRVNGYHGVTVASASLTGLPGNQRGFDLPLPGFLHVGCPHHYRFALAGESEEHFADRLAVELEQKILAEGPETIAAFIGEPLMGAGGVIVPPRTYWEKIQKVCRKYDILVIADEVICGFGRTGQMFGSQTFGIQPDIMVLSKQLSSSYQPIAAILINAPVFEGIADQSQALGALGHGYTYSGHPVATAVALENLKIIEEESLVEHAAQMGQLLRSGLQHFIDHPLVGEIRGCGLIAAVELVGDRVSKAPYQALGTLGRYMAGRAQEHGMITAAMGDAVAFCPPLIVNEQEVGMIVERFARALDDTT
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]                                                (00:00:02)
[WARNING]    runJob:   Working directory already exists (possibly overwriting previous results -ow 
                       to prevent this behavior)                                                   (00:00:02)
[INFO]       runJob:   Starting aggrescan3d job on: input.pdb with A chain(s) selected             (00:00:02)
[INFO]       runJob:   Creating pdb object from: input.pdb                                         (00:00:02)
[INFO]       FoldX:    Starting FoldX energy minimalization                                        (00:00:03)
[INFO]       Analysis: Starting Aggrescan3D on folded.pdb                                          (00:04:12)
[INFO]       Auto_mut: Residue number 82 from chain A and a score of 1.607 (phenylalanine)         
                       selected for automated muatation                                            (00:04:15)
[INFO]       Auto_mut: Residue number 20 from chain A and a score of 1.569 (phenylalanine)         
                       selected for automated muatation                                            (00:04:15)
[INFO]       Auto_mut: Residue number 156 from chain A and a score of 1.495 (valine) selected for  
                       automated muatation                                                         (00:04:15)
[INFO]       Auto_mut: Residue number 191 from chain A and a score of 1.421 (leucine) selected for 
                       automated muatation                                                         (00:04:15)
[INFO]       Auto_mut: Residue number 32 from chain A and a score of 1.254 (leucine) selected for  
                       automated muatation                                                         (00:04:15)
[INFO]       Auto_mut: Residue number 398 from chain A and a score of 1.252 (leucine) selected for 
                       automated muatation                                                         (00:04:15)
[INFO]       Auto_mut: Mutating residue number 82 from chain A (phenylalanine) into glutamic acid  
                       Mutating residue number 82 from chain A (phenylalanine) into glutamic acid  (00:04:15)
[INFO]       Auto_mut: Mutating residue number 20 from chain A (phenylalanine) into glutamic acid  
                       Mutating residue number 20 from chain A (phenylalanine) into glutamic acid  (00:04:15)
[INFO]       Auto_mut: Mutating residue number 82 from chain A (phenylalanine) into aspartic acid  
                       Mutating residue number 82 from chain A (phenylalanine) into aspartic acid  (00:04:15)
[INFO]       Auto_mut: Mutating residue number 82 from chain A (phenylalanine) into lysine         (00:06:26)
[INFO]       Auto_mut: Mutating residue number 82 from chain A (phenylalanine) into arginine       (00:06:32)
[INFO]       Auto_mut: Mutating residue number 20 from chain A (phenylalanine) into lysine         (00:06:32)
[INFO]       Auto_mut: Mutating residue number 20 from chain A (phenylalanine) into aspartic acid  
                       Mutating residue number 20 from chain A (phenylalanine) into aspartic acid  (00:08:54)
[INFO]       Auto_mut: Mutating residue number 156 from chain A (valine) into glutamic acid        (00:08:59)
[INFO]       Auto_mut: Mutating residue number 156 from chain A (valine) into aspartic acid        (00:09:08)
[INFO]       Auto_mut: Mutating residue number 20 from chain A (phenylalanine) into arginine       (00:11:05)
[INFO]       Auto_mut: Mutating residue number 156 from chain A (valine) into lysine               (00:11:07)
[INFO]       Auto_mut: Mutating residue number 156 from chain A (valine) into arginine             (00:11:19)
[INFO]       Auto_mut: Mutating residue number 191 from chain A (leucine) into glutamic acid       (00:13:27)
[INFO]       Auto_mut: Mutating residue number 191 from chain A (leucine) into aspartic acid       (00:13:35)
[INFO]       Auto_mut: Mutating residue number 32 from chain A (leucine) into glutamic acid        (00:13:38)
[INFO]       Auto_mut: Mutating residue number 191 from chain A (leucine) into lysine              (00:15:39)
[INFO]       Auto_mut: Mutating residue number 191 from chain A (leucine) into arginine            (00:15:48)
[INFO]       Auto_mut: Mutating residue number 32 from chain A (leucine) into lysine               (00:15:53)
[INFO]       Auto_mut: Mutating residue number 32 from chain A (leucine) into aspartic acid        (00:18:06)
[INFO]       Auto_mut: Mutating residue number 398 from chain A (leucine) into glutamic acid       (00:18:07)
[INFO]       Auto_mut: Mutating residue number 398 from chain A (leucine) into aspartic acid       (00:18:17)
[INFO]       Auto_mut: Mutating residue number 32 from chain A (leucine) into arginine             (00:20:17)
[INFO]       Auto_mut: Mutating residue number 398 from chain A (leucine) into lysine              (00:20:23)
[INFO]       Auto_mut: Mutating residue number 398 from chain A (leucine) into arginine            (00:20:26)
[INFO]       Auto_mut: Effect of mutation residue number 82 from chain A (phenylalanine) into      
                       glutamic acid: Energy difference: 0.9487 kcal/mol, Difference in average    
                       score from the base case: -0.0203                                           (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 82 from chain A (phenylalanine) into      
                       lysine: Energy difference: 0.6168 kcal/mol, Difference in average score     
                       from the base case: -0.0192                                                 (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 82 from chain A (phenylalanine) into      
                       aspartic acid: Energy difference: 0.8209 kcal/mol, Difference in average    
                       score from the base case: -0.0135                                           (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 82 from chain A (phenylalanine) into      
                       arginine: Energy difference: 1.0255 kcal/mol, Difference in average score   
                       from the base case: -0.0222                                                 (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 20 from chain A (phenylalanine) into      
                       glutamic acid: Energy difference: 0.3726 kcal/mol, Difference in average    
                       score from the base case: -0.0174                                           (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 20 from chain A (phenylalanine) into      
                       lysine: Energy difference: -0.2260 kcal/mol, Difference in average score    
                       from the base case: -0.0190                                                 (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 20 from chain A (phenylalanine) into      
                       aspartic acid: Energy difference: 0.3317 kcal/mol, Difference in average    
                       score from the base case: -0.0171                                           (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 20 from chain A (phenylalanine) into      
                       arginine: Energy difference: -0.2257 kcal/mol, Difference in average score  
                       from the base case: -0.0200                                                 (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 156 from chain A (valine) into glutamic   
                       acid: Energy difference: -0.5034 kcal/mol, Difference in average score from 
                       the base case: -0.0249                                                      (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 156 from chain A (valine) into lysine:    
                       Energy difference: -0.5106 kcal/mol, Difference in average score from the   
                       base case: -0.0242                                                          (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 156 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.4451 kcal/mol, Difference in average score from  
                       the base case: -0.0195                                                      (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 156 from chain A (valine) into arginine:  
                       Energy difference: -0.4214 kcal/mol, Difference in average score from the   
                       base case: -0.0249                                                          (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 191 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.6457 kcal/mol, Difference in average score from  
                       the base case: -0.0232                                                      (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 191 from chain A (leucine) into lysine:   
                       Energy difference: 0.0665 kcal/mol, Difference in average score from the    
                       base case: -0.0212                                                          (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 191 from chain A (leucine) into aspartic  
                       acid: Energy difference: 1.0758 kcal/mol, Difference in average score from  
                       the base case: -0.0296                                                      (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 191 from chain A (leucine) into arginine: 
                       Energy difference: 0.0221 kcal/mol, Difference in average score from the    
                       base case: -0.0230                                                          (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain A (leucine) into glutamic   
                       acid: Energy difference: 0.8882 kcal/mol, Difference in average score from  
                       the base case: -0.0181                                                      (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain A (leucine) into lysine:    
                       Energy difference: 0.4921 kcal/mol, Difference in average score from the    
                       base case: -0.0117                                                          (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain A (leucine) into aspartic   
                       acid: Energy difference: 1.1062 kcal/mol, Difference in average score from  
                       the base case: -0.0172                                                      (00:23:00)
[INFO]       Auto_mut: Effect of mutation residue number 32 from chain A (leucine) into arginine:  
                       Energy difference: 0.2101 kcal/mol, Difference in average score from the    
                       base case: -0.0227                                                          (00:23:01)
[INFO]       Auto_mut: Effect of mutation residue number 398 from chain A (leucine) into glutamic  
                       acid: Energy difference: -0.0566 kcal/mol, Difference in average score from 
                       the base case: -0.0292                                                      (00:23:01)
[INFO]       Auto_mut: Effect of mutation residue number 398 from chain A (leucine) into lysine:   
                       Energy difference: 0.2698 kcal/mol, Difference in average score from the    
                       base case: -0.0217                                                          (00:23:01)
[INFO]       Auto_mut: Effect of mutation residue number 398 from chain A (leucine) into aspartic  
                       acid: Energy difference: 0.5778 kcal/mol, Difference in average score from  
                       the base case: -0.0246                                                      (00:23:01)
[INFO]       Auto_mut: Effect of mutation residue number 398 from chain A (leucine) into arginine: 
                       Energy difference: 0.0035 kcal/mol, Difference in average score from the    
                       base case: -0.0227                                                          (00:23:01)
[INFO]       Main:     Simulation completed successfully.                                          (00:23:08)
Show buried residues
Minimal score value
-3.832
Maximal score value
1.6066
Average score
-0.5646
Total score value
-254.6176
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 M A 0.0616
2 N A -1.1373
3 Q A -1.1395
4 S A -0.2297
5 V A 0.9365
6 S A -0.1068
7 S A 0.1181
8 L A 0.4659
9 A A -0.3250
10 E A -1.8815
11 K A -1.3577
12 D A -0.7985
13 I A -1.3153
14 Q A -1.3738
15 Y A 0.0063
16 Q A -0.3098
17 L A 1.0247
18 H A 0.4755
19 P A 0.5966
20 F A 1.5685
21 T A 0.2785
22 N A -1.1448
23 A A -1.0866
24 R A -2.2503
25 L A -0.8318
26 H A 0.0000
27 Q A -2.2597
28 E A -1.5820
29 L A 0.5884
30 G A -0.2331
31 P A 0.6115
32 L A 1.2536
33 I A 0.2183
34 I A -0.6628
35 E A -2.8637
36 R A -2.9283
37 G A -1.5898
38 Q A -1.4357
39 G A -0.3721
40 I A 0.0000
41 Y A -0.3177
42 V A 0.0000
43 Y A -1.7318
44 D A -1.8703
45 D A -2.7959
46 Q A -2.5467
47 G A -2.2873
48 K A -1.7530
49 G A -1.0407
50 Y A 0.0000
51 I A 0.0000
52 E A 0.0000
53 A A 0.0000
54 M A 0.0000
55 A A 0.0000
56 G A -0.2643
57 A A -0.2007
58 W A 0.0000
59 S A 0.0000
60 V A 0.0000
61 A A 0.0000
62 L A 0.0000
63 G A 0.0000
64 F A -0.6374
65 S A -0.7663
66 N A -0.8476
67 Q A -1.3694
68 R A -1.4733
69 L A 0.0000
70 I A -0.3602
71 K A -2.2637
72 A A -1.3960
73 A A -1.2581
74 E A -2.4778
75 Q A -2.2706
76 Q A 0.0000
77 F A -0.2052
78 N A -1.4337
79 T A -0.5203
80 L A 0.6181
81 P A 0.5060
82 F A 1.6066
83 Y A 1.1721
84 H A 0.0674
85 T A -0.4925
86 A A -0.9444
87 D A -1.9961
88 G A -1.3825
89 T A -0.8241
90 T A -0.6564
91 H A -0.7232
92 R A -1.8818
93 P A -1.1829
94 S A 0.0000
95 I A -0.8489
96 E A -1.7168
97 L A 0.0000
98 A A -1.4454
99 E A -2.5806
100 K A -1.9938
101 L A 0.0000
102 I A -1.4057
103 E A -2.2339
104 M A -1.0003
105 A A -0.4973
106 P A -0.5842
107 V A -0.5405
108 P A -0.6833
109 M A 0.0000
110 S A -1.0370
111 K A -1.0526
112 V A -0.2340
113 F A 0.0766
114 F A 0.0000
115 T A 0.0000
116 N A -0.2534
117 S A -0.4903
118 G A -0.2311
119 S A 0.1048
120 E A -0.4215
121 A A 0.0000
122 N A 0.0000
123 D A -0.3460
124 T A 0.0000
125 V A 0.0000
126 V A 0.0000
127 K A -0.8157
128 F A 0.0000
129 V A 0.0000
130 W A -0.3232
131 Y A -0.2722
132 L A 0.0000
133 N A 0.0000
134 N A -1.3934
135 A A -0.9434
136 L A -0.1721
137 G A -1.1763
138 K A -2.2796
139 P A -1.5497
140 A A -1.3300
141 K A 0.0000
142 K A -1.1349
143 K A -0.7820
144 F A 0.0000
145 I A 0.0000
146 S A 0.0000
147 R A 0.0000
148 V A 0.7281
149 N A 0.1538
150 G A 0.0000
151 Y A 0.5075
152 H A 0.0000
153 G A 0.0000
154 V A 1.0634
155 T A 0.8415
156 V A 1.4954
157 A A 0.5834
158 S A 0.0000
159 A A 0.0000
160 S A 0.0000
161 L A 0.0000
162 T A 0.0000
163 G A 0.1854
164 L A -0.1934
165 P A -0.9757
166 G A -0.8573
167 N A -0.1408
168 Q A -0.9345
169 R A -2.1875
170 G A -1.1497
171 F A 0.2467
172 D A -1.2435
173 L A -0.4480
174 P A -0.1717
175 L A 0.3078
176 P A -0.1621
177 G A -0.4354
178 F A 0.0000
179 L A -0.0355
180 H A 0.0055
181 V A 0.0000
182 G A 0.0465
183 C A 0.0000
184 P A 0.0000
185 H A 0.0000
186 H A 0.0489
187 Y A 0.0252
188 R A 0.0474
189 F A 1.1779
190 A A 0.6924
191 L A 1.4213
192 A A 0.7220
193 G A -0.2161
194 E A 0.0000
195 S A -1.2273
196 E A -2.0892
197 E A -2.4480
198 H A -2.2685
199 F A 0.0000
200 A A 0.0000
201 D A -2.0288
202 R A -1.2555
203 L A 0.0000
204 A A 0.0000
205 V A 0.1853
206 E A -0.9370
207 L A 0.0000
208 E A -0.8460
209 Q A -1.0758
210 K A -0.9135
211 I A 0.0000
212 L A 0.0056
213 A A -0.2749
214 E A -0.9376
215 G A -0.7651
216 P A -1.4418
217 E A -2.4376
218 T A -1.4141
219 I A 0.0000
220 A A 0.0000
221 A A 0.0000
222 F A 0.0000
223 I A 0.0000
224 G A 0.0000
225 E A 0.0000
226 P A 0.0000
227 L A 0.0000
228 M A 0.0000
229 G A 0.0000
230 A A 0.0921
231 G A 0.0790
232 G A 0.0000
233 V A 0.0000
234 I A 0.0000
235 V A 0.3057
236 P A 0.0000
237 P A 0.0000
238 R A -2.4797
239 T A -2.1840
240 Y A 0.0000
241 W A 0.0000
242 E A -2.8640
243 K A -2.1555
244 I A 0.0000
245 Q A -2.3737
246 K A -3.1554
247 V A 0.0000
248 C A 0.0000
249 R A -3.0500
250 K A -3.1706
251 Y A -2.2834
252 D A -2.7909
253 I A 0.0000
254 L A -0.4524
255 V A 0.0000
256 I A 0.0000
257 A A 0.0000
258 D A 0.0000
259 E A 0.0000
260 V A 0.1074
261 I A 0.0000
262 C A 0.0000
263 G A 0.0000
264 F A 0.0000
265 G A 0.0000
266 R A 0.0000
267 T A 0.0000
268 G A -1.3364
269 Q A -1.4542
270 M A -0.9057
271 F A 0.0000
272 G A 0.0000
273 S A 0.0000
274 Q A -1.1302
275 T A -0.6014
276 F A -0.8166
277 G A -1.2165
278 I A 0.0000
279 Q A -1.6296
280 P A 0.0000
281 D A -0.4789
282 I A 0.0000
283 M A 0.0000
284 V A 0.0000
285 L A 0.0000
286 S A 0.0000
287 K A -0.4579
288 Q A 0.0000
289 L A 0.0000
290 S A 0.0000
291 S A 0.0000
292 S A -0.3078
293 Y A 0.2414
294 Q A -0.4079
295 P A -0.4396
296 I A 0.0000
297 A A 0.0000
298 A A 0.0000
299 I A 0.0000
300 L A 0.0000
301 I A 0.0000
302 N A -0.5914
303 A A -0.7532
304 P A -0.7581
305 V A 0.0000
306 F A -0.9388
307 E A -2.1682
308 G A -1.3057
309 I A 0.0000
310 A A -1.4929
311 D A -2.3392
312 Q A -1.1655
313 S A -0.8993
314 Q A -1.4284
315 A A -0.3886
316 L A 0.7032
317 G A -0.3134
318 A A -0.4499
319 L A -0.2451
320 G A -0.2512
321 H A -0.5335
322 G A -0.3398
323 Y A 0.1621
324 T A 0.4660
325 Y A 0.9389
326 S A 0.0000
327 G A 0.0000
328 H A 0.4720
329 P A 0.0000
330 V A 0.0000
331 A A 0.0000
332 T A 0.0000
333 A A -0.7339
334 V A 0.0000
335 A A 0.0000
336 L A -0.6113
337 E A -0.6124
338 N A 0.0000
339 L A 0.0000
340 K A -2.2921
341 I A 0.0000
342 I A 0.0000
343 E A -3.7108
344 E A -3.8320
345 E A -3.5979
346 S A -2.8536
347 L A 0.0000
348 V A -1.7737
349 E A -2.7996
350 H A -1.8739
351 A A 0.0000
352 A A -1.6366
353 Q A -2.1386
354 M A 0.0000
355 G A 0.0000
356 Q A -1.5133
357 L A -0.8627
358 L A 0.0000
359 R A -1.0981
360 S A -0.8202
361 G A -0.8990
362 L A 0.0000
363 Q A -1.0020
364 H A -1.2817
365 F A -0.6360
366 I A -0.6100
367 D A -1.8605
368 H A -1.2673
369 P A -1.0492
370 L A -0.6422
371 V A 0.0000
372 G A -0.7928
373 E A -0.6245
374 I A 0.0000
375 R A 0.0000
376 G A -0.1726
377 C A -0.2597
378 G A -0.9709
379 L A 0.0000
380 I A 0.0000
381 A A 0.0000
382 A A 0.0000
383 V A 0.0000
384 E A 0.0000
385 L A 0.0000
386 V A 0.0000
387 G A -0.4726
388 D A -1.1836
389 R A -1.1899
390 V A 0.6904
391 S A -0.2632
392 K A -0.8239
393 A A -0.3075
394 P A 0.1118
395 Y A 0.6590
396 Q A -0.2988
397 A A 0.5116
398 L A 1.2519
399 G A 0.0000
400 T A -0.0445
401 L A 0.0000
402 G A 0.0000
403 R A -1.6166
404 Y A -0.8410
405 M A 0.0000
406 A A -1.1119
407 G A -1.4976
408 R A -2.5700
409 A A 0.0000
410 Q A -1.6477
411 E A -2.6763
412 H A -2.0325
413 G A 0.0000
414 M A 0.0000
415 I A -0.3486
416 T A -0.0890
417 A A -0.2828
418 A A -0.4680
419 M A -0.1079
420 G A -0.1482
421 D A 0.0000
422 A A 0.0000
423 V A 0.0000
424 A A 0.0000
425 F A 0.0000
426 C A 0.0000
427 P A 0.0000
428 P A 0.0000
429 L A 0.0000
430 I A 0.0923
431 V A 0.0000
432 N A -1.8355
433 E A -2.7202
434 Q A -2.3716
435 E A -1.6650
436 V A 0.0000
437 G A -1.5860
438 M A -1.3433
439 I A 0.0000
440 V A -1.2854
441 E A -2.2875
442 R A -2.2227
443 F A 0.0000
444 A A -2.0280
445 R A -3.1365
446 A A 0.0000
447 L A 0.0000
448 D A -2.9554
449 D A -2.4570
450 T A -1.3581
451 T A -1.0726
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
VE156A -0.5034 -0.0249 View CSV PDB
VK156A -0.5106 -0.0242 View CSV PDB
LE398A -0.0566 -0.0292 View CSV PDB
FR20A -0.2257 -0.02 View CSV PDB
FK20A -0.226 -0.019 View CSV PDB
LR398A 0.0035 -0.0227 View CSV PDB
LR191A 0.0221 -0.023 View CSV PDB
LK191A 0.0665 -0.0212 View CSV PDB
LR32A 0.2101 -0.0227 View CSV PDB
FK82A 0.6168 -0.0192 View CSV PDB
LK32A 0.4921 -0.0117 View CSV PDB
FR82A 1.0255 -0.0222 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018