Project name: 354fa21e7e7debc

Status: done

Started: 2026-04-16 16:40:00
Settings
Chain sequence(s) A: MTASSYRRIAVLDIGKTNAKVVVLDAGTGAEIAVLKRPNTAIKTGPYPHYDIEALWSFALDSLKRLAQAPGFDAISITTHGAAAALLDRDGTLAMPVIDYEHEYPQEIRDAYTALRPSFDETFSPRLSMGLNVGAQLHYQKSVFPEEFAKVATILTYAQYWTARLTGVAANELTSLGCHTDLWNPRAGDYSSLVDRLGIRALMAPVRSAFDALGPVLPEVAAELALAAPVQVYCGIHDSNASLLPHLVHREAPFAVVSTGTWVINFGVGGDLDHLDQKRDALANVDAYGRAVPSSRFMGGREFEILSAEIGPVDEQAAQAAIGPVVEKSMMLLPNIAPGSGPFPDKASQWIGAEQASREERHAAACLYLALMTDACLGLIGAKGPIIVEGPFALNEAYLKLLAALAGREVLALPGTTGTSQGAALLTGIRPVSGAETDVPPQDFPGLAAYRDRWYAAMA
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                                          (00:04:17)
[INFO]       Auto_mut: Residue number 1 from chain A and a score of 0.993 (methionine) selected    
                       for automated muatation                                                     (00:04:20)
[INFO]       Auto_mut: Residue number 432 from chain A and a score of 0.826 (valine) selected for  
                       automated muatation                                                         (00:04:20)
[INFO]       Auto_mut: Residue number 34 from chain A and a score of 0.813 (valine) selected for   
                       automated muatation                                                         (00:04:20)
[INFO]       Auto_mut: Residue number 394 from chain A and a score of 0.808 (leucine) selected for 
                       automated muatation                                                         (00:04:20)
[INFO]       Auto_mut: Residue number 33 from chain A and a score of 0.716 (alanine) selected for  
                       automated muatation                                                         (00:04:20)
[INFO]       Auto_mut: Residue number 288 from chain A and a score of 0.579 (tyrosine) selected    
                       for automated muatation                                                     (00:04:20)
[INFO]       Auto_mut: Mutating residue number 1 from chain A (methionine) into glutamic acid      (00:04:20)
[INFO]       Auto_mut: Mutating residue number 1 from chain A (methionine) into aspartic acid      (00:04:20)
[INFO]       Auto_mut: Mutating residue number 432 from chain A (valine) into glutamic acid        (00:04:20)
[INFO]       Auto_mut: Mutating residue number 432 from chain A (valine) into lysine               (00:06:45)
[INFO]       Auto_mut: Mutating residue number 1 from chain A (methionine) into lysine             (00:06:51)
[INFO]       Auto_mut: Mutating residue number 1 from chain A (methionine) into arginine           (00:06:53)
[INFO]       Auto_mut: Mutating residue number 432 from chain A (valine) into aspartic acid        (00:09:25)
[INFO]       Auto_mut: Mutating residue number 34 from chain A (valine) into glutamic acid         (00:09:38)
[INFO]       Auto_mut: Mutating residue number 34 from chain A (valine) into aspartic acid         (00:09:54)
[INFO]       Auto_mut: Mutating residue number 432 from chain A (valine) into arginine             (00:12:02)
[INFO]       Auto_mut: Mutating residue number 34 from chain A (valine) into lysine                (00:12:35)
[INFO]       Auto_mut: Mutating residue number 34 from chain A (valine) into arginine              (00:13:02)
[INFO]       Auto_mut: Mutating residue number 394 from chain A (leucine) into glutamic acid       (00:14:46)
[INFO]       Auto_mut: Mutating residue number 394 from chain A (leucine) into aspartic acid       (00:15:53)
[INFO]       Auto_mut: Mutating residue number 33 from chain A (alanine) into glutamic acid        (00:15:56)
[INFO]       Auto_mut: Mutating residue number 394 from chain A (leucine) into lysine              (00:17:21)
[INFO]       Auto_mut: Mutating residue number 394 from chain A (leucine) into arginine            (00:18:20)
[INFO]       Auto_mut: Mutating residue number 33 from chain A (alanine) into lysine               (00:18:21)
[INFO]       Auto_mut: Mutating residue number 33 from chain A (alanine) into aspartic acid        (00:20:12)
[INFO]       Auto_mut: Mutating residue number 288 from chain A (tyrosine) into glutamic acid      (00:20:54)
[INFO]       Auto_mut: Mutating residue number 288 from chain A (tyrosine) into aspartic acid      (00:21:04)
[INFO]       Auto_mut: Mutating residue number 33 from chain A (alanine) into arginine             (00:22:43)
[INFO]       Auto_mut: Mutating residue number 288 from chain A (tyrosine) into lysine             (00:23:40)
[INFO]       Auto_mut: Mutating residue number 288 from chain A (tyrosine) into arginine           (00:23:44)
[INFO]       Auto_mut: Effect of mutation residue number 1 from chain A (methionine) into glutamic 
                       acid: Energy difference: -0.2450 kcal/mol, Difference in average score from 
                       the base case: -0.0074                                                      (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 1 from chain A (methionine) into lysine:  
                       Energy difference: -0.1039 kcal/mol, Difference in average score from the   
                       base case: -0.0095                                                          (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 1 from chain A (methionine) into aspartic 
                       acid: Energy difference: -0.0427 kcal/mol, Difference in average score from 
                       the base case: -0.0074                                                      (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 1 from chain A (methionine) into          
                       arginine: Energy difference: -0.7886 kcal/mol, Difference in average score  
                       from the base case: -0.0083                                                 (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 432 from chain A (valine) into glutamic   
                       acid: Energy difference: 0.4237 kcal/mol, Difference in average score from  
                       the base case: -0.0262                                                      (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 432 from chain A (valine) into lysine:    
                       Energy difference: -0.5813 kcal/mol, Difference in average score from the   
                       base case: -0.0247                                                          (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 432 from chain A (valine) into aspartic   
                       acid: Energy difference: 0.0663 kcal/mol, Difference in average score from  
                       the base case: -0.0260                                                      (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 432 from chain A (valine) into arginine:  
                       Energy difference: -0.8095 kcal/mol, Difference in average score from the   
                       base case: -0.0245                                                          (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 34 from chain A (valine) into glutamic    
                       acid: Energy difference: 0.7229 kcal/mol, Difference in average score from  
                       the base case: -0.0139                                                      (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 34 from chain A (valine) into lysine:     
                       Energy difference: 0.5669 kcal/mol, Difference in average score from the    
                       base case: -0.0107                                                          (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 34 from chain A (valine) into aspartic    
                       acid: Energy difference: 1.0447 kcal/mol, Difference in average score from  
                       the base case: -0.0198                                                      (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 34 from chain A (valine) into arginine:   
                       Energy difference: 0.6694 kcal/mol, Difference in average score from the    
                       base case: -0.0060                                                          (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 394 from chain A (leucine) into glutamic  
                       acid: Energy difference: 0.8012 kcal/mol, Difference in average score from  
                       the base case: -0.0151                                                      (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 394 from chain A (leucine) into lysine:   
                       Energy difference: 0.3922 kcal/mol, Difference in average score from the    
                       base case: -0.0137                                                          (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 394 from chain A (leucine) into aspartic  
                       acid: Energy difference: 0.7229 kcal/mol, Difference in average score from  
                       the base case: -0.0149                                                      (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 394 from chain A (leucine) into arginine: 
                       Energy difference: -0.1453 kcal/mol, Difference in average score from the   
                       base case: -0.0142                                                          (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 33 from chain A (alanine) into glutamic   
                       acid: Energy difference: 0.2251 kcal/mol, Difference in average score from  
                       the base case: -0.0040                                                      (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 33 from chain A (alanine) into lysine:    
                       Energy difference: -0.3322 kcal/mol, Difference in average score from the   
                       base case: -0.0031                                                          (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 33 from chain A (alanine) into aspartic   
                       acid: Energy difference: 0.7610 kcal/mol, Difference in average score from  
                       the base case: 0.0004                                                       (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 33 from chain A (alanine) into arginine:  
                       Energy difference: 0.1153 kcal/mol, Difference in average score from the    
                       base case: -0.0092                                                          (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 288 from chain A (tyrosine) into glutamic 
                       acid: Energy difference: 1.9329 kcal/mol, Difference in average score from  
                       the base case: 0.0032                                                       (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 288 from chain A (tyrosine) into lysine:  
                       Energy difference: 0.4180 kcal/mol, Difference in average score from the    
                       base case: -0.0010                                                          (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 288 from chain A (tyrosine) into aspartic 
                       acid: Energy difference: 2.0929 kcal/mol, Difference in average score from  
                       the base case: 0.0032                                                       (00:26:48)
[INFO]       Auto_mut: Effect of mutation residue number 288 from chain A (tyrosine) into          
                       arginine: Energy difference: -0.2027 kcal/mol, Difference in average score  
                       from the base case: -0.0015                                                 (00:26:48)
[INFO]       Main:     Simulation completed successfully.                                          (00:26:59)
Show buried residues
Minimal score value
-3.636
Maximal score value
0.9928
Average score
-0.7023
Total score value
-322.3349
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 0.9928
2 T A 0.3871
3 A A 0.0262
4 S A -0.2850
5 S A -0.7705
6 Y A -1.2120
7 R A -2.1843
8 R A -1.7021
9 I A 0.0000
10 A A 0.0000
11 V A 0.0000
12 L A 0.0000
13 D A 0.0000
14 I A 0.0000
15 G A -1.3553
16 K A -2.0909
17 T A -1.4723
18 N A -2.0583
19 A A 0.0000
20 K A -0.9835
21 V A 0.0000
22 V A 0.0000
23 V A 0.0000
24 L A 0.0000
25 D A 0.0000
26 A A -1.2666
27 G A -0.9017
28 T A -0.3702
29 G A -0.4863
30 A A -0.2872
31 E A -0.7329
32 I A 0.5200
33 A A 0.7156
34 V A 0.8130
35 L A -0.5291
36 K A -1.8322
37 R A -1.6590
38 P A -1.5054
39 N A 0.0000
40 T A -0.8494
41 A A -0.9029
42 I A -0.5733
43 K A -1.7231
44 T A -1.0095
45 G A -0.9082
46 P A -0.5663
47 Y A 0.0000
48 P A -1.4194
49 H A -0.8790
50 Y A 0.0000
51 D A -1.0606
52 I A 0.0000
53 E A -1.9214
54 A A -1.0442
55 L A 0.0000
56 W A -0.8718
57 S A -0.9630
58 F A -1.0892
59 A A 0.0000
60 L A -1.4442
61 D A -2.6316
62 S A 0.0000
63 L A 0.0000
64 K A -2.7983
65 R A -3.0486
66 L A 0.0000
67 A A -1.6892
68 Q A -1.9273
69 A A -1.1447
70 P A -0.5992
71 G A -1.2689
72 F A 0.0000
73 D A -1.4957
74 A A 0.0000
75 I A 0.0000
76 S A 0.0000
77 I A 0.0000
78 T A 0.0000
79 T A 0.0000
80 H A 0.0000
81 G A -0.3713
82 A A 0.0000
83 A A 0.0000
84 A A 0.0000
85 A A 0.0000
86 L A 0.0000
87 L A 0.0000
88 D A -2.3650
89 R A -3.2052
90 D A -2.8838
91 G A -1.8574
92 T A -1.0612
93 L A -0.4689
94 A A -1.2028
95 M A 0.0000
96 P A -0.1231
97 V A 0.0000
98 I A 0.0000
99 D A -1.4463
100 Y A 0.0000
101 E A -2.3308
102 H A -2.0873
103 E A -2.5189
104 Y A 0.0000
105 P A -1.8694
106 Q A -2.8285
107 E A -2.9961
108 I A -1.6765
109 R A -2.3172
110 D A -2.6351
111 A A -1.4160
112 Y A 0.0000
113 T A -1.0858
114 A A -0.3043
115 L A -0.2858
116 R A -0.5086
117 P A 0.0000
118 S A -0.9958
119 F A -1.3294
120 D A -2.5377
121 E A -1.6567
122 T A 0.0000
123 F A 0.0000
124 S A 0.0000
125 P A 0.0000
126 R A -1.6849
127 L A -0.3625
128 S A -0.8750
129 M A -1.3659
130 G A 0.0000
131 L A -0.4366
132 N A 0.0000
133 V A 0.0000
134 G A 0.0000
135 A A 0.0000
136 Q A 0.0000
137 L A 0.0000
138 H A 0.0000
139 Y A 0.0000
140 Q A 0.0000
141 K A -0.9342
142 S A -0.1928
143 V A 0.2983
144 F A -0.6331
145 P A -1.5858
146 E A -2.7774
147 E A -2.6552
148 F A 0.0000
149 A A -1.9356
150 K A -2.8176
151 V A 0.0000
152 A A -1.2616
153 T A -0.5514
154 I A 0.0000
155 L A 0.0000
156 T A 0.0000
157 Y A 0.0000
158 A A 0.0000
159 Q A 0.0000
160 Y A 0.0000
161 W A 0.0000
162 T A 0.0000
163 A A -0.0449
164 R A -0.3299
165 L A 0.0000
166 T A 0.0000
167 G A -0.1950
168 V A 0.4397
169 A A 0.0476
170 A A 0.0000
171 N A 0.0000
172 E A 0.0000
173 L A -0.2153
174 T A 0.0000
175 S A -0.0280
176 L A 0.0000
177 G A 0.0000
178 C A 0.0000
179 H A -0.2439
180 T A 0.0000
181 D A 0.0000
182 L A 0.0000
183 W A 0.0000
184 N A -1.5062
185 P A -1.8143
186 R A -2.6234
187 A A -1.5325
188 G A -1.7454
189 D A -1.5731
190 Y A -0.8760
191 S A 0.0000
192 S A -1.2522
193 L A 0.0000
194 V A 0.0000
195 D A -2.6041
196 R A -2.2007
197 L A 0.0000
198 G A -1.6179
199 I A 0.0000
200 R A -1.2274
201 A A -0.3940
202 L A 0.0806
203 M A 0.0757
204 A A 0.0000
205 P A -0.2725
206 V A -0.4797
207 R A -1.3459
208 S A -0.5850
209 A A 0.0000
210 F A -0.0525
211 D A -0.8803
212 A A -0.4353
213 L A -0.1908
214 G A -0.1948
215 P A -0.3381
216 V A 0.0000
217 L A -0.4958
218 P A -1.1991
219 E A -2.2015
220 V A 0.0000
221 A A -1.0885
222 A A -1.3521
223 E A -2.3639
224 L A 0.0000
225 A A -1.0953
226 L A -0.4563
227 A A 0.0153
228 A A -0.1412
229 P A -0.4290
230 V A 0.0000
231 Q A -0.6352
232 V A 0.0000
233 Y A 0.0000
234 C A 0.0000
235 G A 0.0000
236 I A 0.0000
237 H A 0.0000
238 D A -0.3867
239 S A -0.2023
240 N A 0.0000
241 A A 0.0000
242 S A -0.2763
243 L A 0.0000
244 L A 0.0000
245 P A -0.1740
246 H A 0.0000
247 L A 0.0000
248 V A -0.2295
249 H A -1.1457
250 R A -1.4209
251 E A -2.1205
252 A A -1.4706
253 P A -1.4103
254 F A 0.0000
255 A A 0.0000
256 V A 0.0000
257 V A 0.0000
258 S A -0.0176
259 T A 0.0000
260 G A -0.3063
261 T A -0.5739
262 W A -0.0105
263 V A 0.0000
264 I A 0.1785
265 N A 0.0000
266 F A 0.0000
267 G A 0.0000
268 V A 0.0000
269 G A -1.7329
270 G A -2.1622
271 D A -2.7379
272 L A 0.0000
273 D A -3.1251
274 H A -2.4296
275 L A -2.0768
276 D A -2.0130
277 Q A -2.3978
278 K A -2.8699
279 R A -2.0574
280 D A -1.4371
281 A A 0.0000
282 L A 0.0000
283 A A 0.0000
284 N A 0.0000
285 V A 0.0000
286 D A 0.0000
287 A A 0.0000
288 Y A 0.5787
289 G A -0.3395
290 R A -1.2800
291 A A -1.2744
292 V A 0.0000
293 P A 0.0000
294 S A 0.0000
295 S A 0.0000
296 R A -0.3448
297 F A 0.0000
298 M A -0.1920
299 G A 0.0000
300 G A -0.8417
301 R A -1.3237
302 E A 0.0000
303 F A -0.8316
304 E A -1.9110
305 I A -0.5657
306 L A 0.0000
307 S A -1.3274
308 A A -1.0703
309 E A -2.1426
310 I A 0.0000
311 G A -1.1634
312 P A -1.3462
313 V A -2.0200
314 D A -3.2796
315 E A -3.6360
316 Q A -2.8863
317 A A -2.1009
318 A A 0.0000
319 Q A -1.8433
320 A A -0.7700
321 A A 0.0000
322 I A 0.0000
323 G A -1.0187
324 P A -1.3298
325 V A 0.0000
326 V A 0.0000
327 E A -2.8549
328 K A -2.6486
329 S A -1.6842
330 M A 0.0000
331 M A 0.0000
332 L A 0.0000
333 L A 0.0000
334 P A 0.0000
335 N A 0.0000
336 I A -0.0997
337 A A 0.0000
338 P A -0.8769
339 G A -1.3977
340 S A 0.0000
341 G A 0.0000
342 P A 0.0000
343 F A -1.1338
344 P A -1.7703
345 D A -2.5853
346 K A -1.8687
347 A A -1.0940
348 S A -0.6886
349 Q A -0.9241
350 W A -0.3097
351 I A 0.0055
352 G A -1.0543
353 A A 0.0000
354 E A -2.3518
355 Q A -2.4350
356 A A -1.9368
357 S A -1.8144
358 R A -2.9094
359 E A -2.4595
360 E A -1.4295
361 R A -1.6312
362 H A -1.6751
363 A A 0.0000
364 A A 0.0000
365 A A 0.0000
366 C A 0.0000
367 L A 0.0000
368 Y A 0.0000
369 L A 0.0000
370 A A 0.0000
371 L A 0.0000
372 M A 0.0000
373 T A 0.0000
374 D A -0.3080
375 A A 0.0000
376 C A 0.0000
377 L A 0.0000
378 G A -0.9977
379 L A 0.0000
380 I A 0.0000
381 G A -1.9324
382 A A -1.5846
383 K A -2.1667
384 G A -1.6594
385 P A -1.4058
386 I A 0.0000
387 I A 0.0000
388 V A 0.0000
389 E A 0.0000
390 G A 0.0000
391 P A 0.0101
392 F A 0.0000
393 A A 0.0000
394 L A 0.8077
395 N A -0.6991
396 E A -2.0284
397 A A 0.0000
398 Y A 0.0000
399 L A 0.0000
400 K A -1.5735
401 L A 0.0000
402 L A 0.0000
403 A A 0.0000
404 A A -1.3149
405 L A 0.0000
406 A A 0.0000
407 G A -1.4630
408 R A -1.9330
409 E A -2.4435
410 V A 0.0000
411 L A -1.0344
412 A A 0.0000
413 L A -0.4185
414 P A -0.1543
415 G A -0.4363
416 T A -0.4637
417 T A -0.4174
418 G A -0.5806
419 T A -0.3788
420 S A 0.0000
421 Q A -0.6207
422 G A 0.0000
423 A A 0.0000
424 A A 0.0000
425 L A 0.0000
426 L A 0.0000
427 T A 0.0000
428 G A -0.3219
429 I A -0.9373
430 R A -1.4544
431 P A -0.3478
432 V A 0.8264
433 S A -0.0884
434 G A -0.4156
435 A A -0.6887
436 E A -1.3907
437 T A -1.1146
438 D A -2.1869
439 V A -1.8006
440 P A -1.8439
441 P A -1.9526
442 Q A -2.1055
443 D A -2.2854
444 F A -1.0599
445 P A -1.1350
446 G A -1.1543
447 L A 0.0000
448 A A -0.9977
449 A A -1.3516
450 Y A 0.0000
451 R A -1.5920
452 D A -2.2908
453 R A -1.7784
454 W A 0.0000
455 Y A -0.4907
456 A A -0.5693
457 A A -0.3460
458 M A 0.0000
459 A A 0.0235
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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
VR432A -0.8095 -0.0245 View CSV PDB
VK432A -0.5813 -0.0247 View CSV PDB
MR1A -0.7886 -0.0083 View CSV PDB
LR394A -0.1453 -0.0142 View CSV PDB
MK1A -0.1039 -0.0095 View CSV PDB
AK33A -0.3322 -0.0031 View CSV PDB
YR288A -0.2027 -0.0015 View CSV PDB
AR33A 0.1153 -0.0092 View CSV PDB
LK394A 0.3922 -0.0137 View CSV PDB
VE34A 0.7229 -0.0139 View CSV PDB
VD34A 1.0447 -0.0198 View CSV PDB
YK288A 0.418 -0.001 View CSV PDB
 
Laboratory of Theory of Biopolymers 2018